REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ad8_1_C DATA FIRST_RESID 1 DATA SEQUENCE DADLDKQVNT AGAWPIATGG YYSQHNSPLA QINKSNVKNV KAAWSFSTGV DATA SEQUENCE LNGHEGAPLV IGDMMYVHSA FPNNTYALNL NDPGKIVWQH KPKQDASTKA DATA SEQUENCE VMCCDVVDRG LAYGAGQIVK KQANGHLLAL DAKTGKINWE VEVcDPKVGS DATA SEQUENCE TLTQAPFVAK DTVLMGcSGA ELGVRGAVNA FDLKTGELKW RAFATGSDDS DATA SEQUENCE VRLAKDFNSA NPHYGQFGLG TKTWEGDAWK IGGGTNWGWY AYDPKLNLFY DATA SEQUENCE YGSGNPAPWN ETMRPGDNKW TMTIWGRDLD TGMAKWGYQK TPHDEWDFAG DATA SEQUENCE VNQMVLTDQP VNGKMTPLLS HIDRNGILYT LNRENGNLIV AEKVDPAVNV DATA SEQUENCE FKKVDLKTGT PVRDPEFATR MDHKGTNIcP SAMGFHNQGV DSYDPESRTL DATA SEQUENCE YAGLNHIcMD WEPFMLPYRA GQFFVGATLA MYPGPNGPTK KEMGQIRAFD DATA SEQUENCE LTTGKAKWTK WEKFAAWGGT LYTKGGLVWY ATLDGYLKAL DNKDGKELWN DATA SEQUENCE FKMPSGGIGS PMTYSFKGKQ YIGSMYGVGG WPGVGLVFDL TDPSAGLGAV DATA SEQUENCE GAFRELQNHT QMGGGLMVFS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.335 176.300 0.058 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 A N -0.089 122.759 122.820 0.047 0.000 1.972 2 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 2 A C 1.660 179.290 177.584 0.077 0.000 1.169 2 A CA 2.567 54.642 52.037 0.063 0.000 0.635 2 A CB -0.857 18.170 19.000 0.046 0.000 0.810 2 A HN 0.589 nan 8.150 nan 0.000 0.446 3 D N -0.438 120.003 120.400 0.067 0.000 2.097 3 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 3 D C 1.773 178.178 176.300 0.175 0.000 0.984 3 D CA 1.252 55.316 54.000 0.107 0.000 0.826 3 D CB -0.245 40.598 40.800 0.071 0.000 0.973 3 D HN 0.244 nan 8.370 nan 0.000 0.460 4 L N 0.738 122.054 121.223 0.155 0.000 2.046 4 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 4 L C 1.524 178.474 176.870 0.133 0.000 1.077 4 L CA 1.865 56.816 54.840 0.185 0.000 0.747 4 L CB -0.754 41.383 42.059 0.129 0.000 0.896 4 L HN -0.049 nan 8.230 nan 0.000 0.432 5 D N -0.304 120.191 120.400 0.159 0.000 2.144 5 D HA -0.237 4.403 4.640 -0.001 0.000 0.199 5 D C 2.087 178.448 176.300 0.100 0.000 0.984 5 D CA 1.295 55.393 54.000 0.163 0.000 0.834 5 D CB 0.005 40.906 40.800 0.168 0.000 0.955 5 D HN 0.435 nan 8.370 nan 0.000 0.465 6 K N 0.446 120.902 120.400 0.094 0.000 2.026 6 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 6 K C 2.019 178.651 176.600 0.053 0.000 1.048 6 K CA 1.086 57.417 56.287 0.073 0.000 0.929 6 K CB 0.204 32.752 32.500 0.079 0.000 0.713 6 K HN -0.056 nan 8.250 nan 0.000 0.439 7 Q N 0.363 120.193 119.800 0.050 0.000 2.084 7 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 7 Q C 2.274 178.258 176.000 -0.026 0.000 0.978 7 Q CA 1.191 56.992 55.803 -0.004 0.000 0.844 7 Q CB -0.476 28.226 28.738 -0.060 0.000 0.898 7 Q HN 0.202 nan 8.270 nan 0.000 0.426 8 V N 2.334 122.223 119.914 -0.041 0.000 2.392 8 V HA -0.210 3.909 4.120 -0.001 0.000 0.249 8 V C 1.551 177.626 176.094 -0.031 0.000 1.059 8 V CA 1.616 63.862 62.300 -0.090 0.000 1.051 8 V CB -0.448 31.288 31.823 -0.146 0.000 0.658 8 V HN 0.389 nan 8.190 nan 0.000 0.455 9 N N -0.494 118.212 118.700 0.011 0.000 2.383 9 N HA 0.011 4.750 4.740 -0.001 0.000 0.192 9 N C 0.415 175.945 175.510 0.033 0.000 1.141 9 N CA 0.232 53.298 53.050 0.028 0.000 0.851 9 N CB 0.325 38.838 38.487 0.043 0.000 0.976 9 N HN 0.397 nan 8.380 nan 0.000 0.465 10 T N 1.074 115.646 114.554 0.030 0.000 2.744 10 T HA 0.415 4.764 4.350 -0.001 0.000 0.291 10 T C 0.297 175.031 174.700 0.056 0.000 0.957 10 T CA -0.605 61.520 62.100 0.043 0.000 1.002 10 T CB 1.580 70.473 68.868 0.041 0.000 0.919 10 T HN 0.106 nan 8.240 nan 0.000 0.468 11 A N 2.483 125.341 122.820 0.063 0.000 2.520 11 A HA 0.525 4.845 4.320 -0.001 0.000 0.245 11 A C 1.585 179.233 177.584 0.106 0.000 1.072 11 A CA 0.382 52.465 52.037 0.077 0.000 0.761 11 A CB -0.692 18.348 19.000 0.065 0.000 1.004 11 A HN 1.528 nan 8.150 nan 0.000 0.499 12 G N 0.583 109.465 108.800 0.137 0.000 2.195 12 G HA2 0.149 4.109 3.960 -0.001 0.000 0.246 12 G HA3 0.149 4.109 3.960 -0.001 0.000 0.246 12 G C 0.554 175.603 174.900 0.248 0.000 0.984 12 G CA 0.509 45.724 45.100 0.192 0.000 0.633 12 G HN 2.147 nan 8.290 nan 0.000 0.525 13 A N -0.239 122.695 122.820 0.189 0.000 2.264 13 A HA 0.673 4.992 4.320 -0.001 0.000 0.304 13 A C -0.129 177.610 177.584 0.258 0.000 1.100 13 A CA -0.061 52.079 52.037 0.172 0.000 0.839 13 A CB 0.689 19.727 19.000 0.064 0.000 1.121 13 A HN 1.150 nan 8.150 nan 0.000 0.496 14 W N 3.810 125.114 121.300 0.006 0.000 2.330 14 W HA 0.336 4.995 4.660 -0.000 0.000 0.286 14 W C -2.739 173.772 176.519 -0.012 0.000 1.019 14 W CA -1.594 55.763 57.345 0.019 0.000 1.485 14 W CB 2.190 31.684 29.460 0.057 0.000 1.457 14 W HN 0.641 nan 8.180 nan 0.000 0.359 15 P HA 0.163 nan 4.420 nan 0.000 0.257 15 P C 0.141 177.343 177.300 -0.162 0.000 1.241 15 P CA 0.645 63.653 63.100 -0.155 0.000 0.816 15 P CB 1.423 33.016 31.700 -0.178 0.000 1.150 16 I N -0.560 119.799 120.570 -0.351 0.000 2.499 16 I HA 0.339 4.508 4.170 -0.001 0.000 0.288 16 I C 1.411 177.410 176.117 -0.197 0.000 1.048 16 I CA -1.018 60.138 61.300 -0.241 0.000 1.062 16 I CB 2.180 40.004 38.000 -0.294 0.000 1.238 16 I HN -0.293 nan 8.210 nan 0.000 0.426 17 A N 3.605 126.518 122.820 0.155 0.000 1.958 17 A HA -0.202 4.118 4.320 -0.001 0.000 0.221 17 A C 1.881 179.690 177.584 0.374 0.000 1.178 17 A CA 2.646 54.920 52.037 0.394 0.000 0.642 17 A CB -0.850 18.470 19.000 0.532 0.000 0.816 17 A HN 0.821 nan 8.150 nan 0.000 0.453 18 T N -4.716 109.987 114.554 0.249 0.000 3.144 18 T HA 0.442 4.792 4.350 -0.001 0.000 0.249 18 T C 1.337 176.176 174.700 0.230 0.000 1.089 18 T CA 0.935 63.176 62.100 0.235 0.000 0.989 18 T CB 0.250 69.261 68.868 0.239 0.000 0.992 18 T HN 1.716 nan 8.240 nan 0.000 0.540 19 G N -0.107 108.584 108.800 -0.182 0.000 2.217 19 G HA2 0.195 4.155 3.960 -0.001 0.000 0.246 19 G HA3 0.195 4.155 3.960 -0.001 0.000 0.246 19 G C 0.493 175.174 174.900 -0.364 0.000 0.990 19 G CA -0.374 44.387 45.100 -0.565 0.000 0.627 19 G HN 1.632 nan 8.290 nan 0.000 0.522 20 G N -2.477 106.220 108.800 -0.171 0.000 2.320 20 G HA2 0.503 4.463 3.960 -0.001 0.000 0.297 20 G HA3 0.503 4.463 3.960 -0.001 0.000 0.297 20 G C 0.073 175.014 174.900 0.069 0.000 1.344 20 G CA 0.316 45.318 45.100 -0.163 0.000 0.851 20 G HN 0.407 nan 8.290 nan 0.000 0.567 21 Y N -0.336 120.098 120.300 0.222 0.000 2.207 21 Y HA -0.041 4.509 4.550 -0.001 0.000 0.287 21 Y C 2.506 178.770 175.900 0.607 0.000 1.156 21 Y CA 1.874 60.252 58.100 0.462 0.000 1.182 21 Y CB -0.396 38.319 38.460 0.424 0.000 0.979 21 Y HN 0.574 nan 8.280 nan 0.000 0.521 22 Y N -0.705 119.826 120.300 0.385 0.000 2.583 22 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 22 Y C 1.086 177.121 175.900 0.226 0.000 1.157 22 Y CA 0.177 58.435 58.100 0.265 0.000 1.315 22 Y CB -0.009 38.556 38.460 0.175 0.000 1.021 22 Y HN -0.090 nan 8.280 nan 0.000 0.536 23 S N 0.714 116.660 115.700 0.411 0.000 3.682 23 S HA -0.270 4.200 4.470 -0.001 0.000 0.354 23 S C 0.768 175.531 174.600 0.271 0.000 1.034 23 S CA 0.593 58.981 58.200 0.313 0.000 1.084 23 S CB -1.445 61.937 63.200 0.303 0.000 0.903 23 S HN 0.632 nan 8.310 nan 0.000 0.470 24 Q N 0.007 119.988 119.800 0.301 0.000 2.451 24 Q HA 0.052 4.391 4.340 -0.001 0.000 0.206 24 Q C 0.683 176.933 176.000 0.417 0.000 0.947 24 Q CA 0.167 56.169 55.803 0.331 0.000 0.937 24 Q CB 0.044 29.007 28.738 0.375 0.000 1.025 24 Q HN 0.836 nan 8.270 nan 0.000 0.511 25 H N 1.638 120.864 119.070 0.260 0.000 2.506 25 H HA -0.167 4.389 4.556 -0.001 0.000 0.323 25 H C -0.823 174.766 175.328 0.435 0.000 1.076 25 H CA 0.920 57.172 56.048 0.339 0.000 1.108 25 H CB -1.239 28.700 29.762 0.294 0.000 1.569 25 H HN 0.596 nan 8.280 nan 0.000 0.399 26 N N -0.593 118.303 118.700 0.327 0.000 3.038 26 N HA 0.570 5.310 4.740 -0.001 0.000 0.307 26 N C -1.221 174.464 175.510 0.292 0.000 1.441 26 N CA -0.642 52.614 53.050 0.343 0.000 0.772 26 N CB 2.678 41.439 38.487 0.457 0.000 1.651 26 N HN 0.128 nan 8.380 nan 0.000 0.593 27 S N -0.582 115.259 115.700 0.234 0.000 2.533 27 S HA 0.409 4.879 4.470 -0.001 0.000 0.271 27 S C -2.561 172.113 174.600 0.122 0.000 1.143 27 S CA -1.121 57.190 58.200 0.184 0.000 0.891 27 S CB 1.903 65.198 63.200 0.159 0.000 1.105 27 S HN 0.558 nan 8.310 nan 0.000 0.468 28 P HA 0.202 nan 4.420 nan 0.000 0.249 28 P C 0.024 177.356 177.300 0.052 0.000 1.229 28 P CA -0.034 63.121 63.100 0.091 0.000 0.788 28 P CB -0.038 31.717 31.700 0.093 0.000 1.072 29 L N 0.708 121.954 121.223 0.040 0.000 2.534 29 L HA 0.160 4.500 4.340 -0.001 0.000 0.271 29 L C 1.282 178.142 176.870 -0.017 0.000 1.178 29 L CA -0.117 54.728 54.840 0.008 0.000 0.907 29 L CB 0.285 42.340 42.059 -0.007 0.000 1.164 29 L HN -0.013 nan 8.230 nan 0.000 0.482 30 A N 2.897 125.708 122.820 -0.015 0.000 2.589 30 A HA 0.083 4.403 4.320 -0.001 0.000 0.283 30 A C 1.529 179.094 177.584 -0.032 0.000 1.187 30 A CA -0.346 51.678 52.037 -0.021 0.000 0.957 30 A CB 0.214 19.212 19.000 -0.003 0.000 1.175 30 A HN 0.868 nan 8.150 nan 0.000 0.532 31 Q N 0.110 119.883 119.800 -0.046 0.000 2.050 31 Q HA -0.043 4.296 4.340 -0.001 0.000 0.202 31 Q C 0.096 176.055 176.000 -0.067 0.000 0.980 31 Q CA 1.201 56.968 55.803 -0.061 0.000 0.840 31 Q CB -0.086 28.602 28.738 -0.085 0.000 0.898 31 Q HN 0.674 nan 8.270 nan 0.000 0.424 32 I N 2.232 122.761 120.570 -0.069 0.000 2.371 32 I HA 0.144 4.314 4.170 -0.001 0.000 0.290 32 I C -0.420 175.680 176.117 -0.028 0.000 1.028 32 I CA -0.615 60.654 61.300 -0.051 0.000 1.345 32 I CB 0.869 38.858 38.000 -0.017 0.000 1.407 32 I HN 0.329 nan 8.210 nan 0.000 0.501 33 N N 4.212 122.881 118.700 -0.052 0.000 3.157 33 N HA 0.353 5.092 4.740 -0.001 0.000 0.291 33 N C -0.080 175.377 175.510 -0.088 0.000 1.515 33 N CA -1.031 51.983 53.050 -0.061 0.000 0.807 33 N CB 0.726 39.187 38.487 -0.044 0.000 1.672 33 N HN 0.214 nan 8.380 nan 0.000 0.592 34 K N -0.485 119.864 120.400 -0.085 0.000 2.152 34 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 34 K C 1.327 177.884 176.600 -0.072 0.000 1.048 34 K CA 1.832 58.063 56.287 -0.093 0.000 0.933 34 K CB -0.289 32.166 32.500 -0.076 0.000 0.721 34 K HN 0.666 nan 8.250 nan 0.000 0.447 35 S N 1.164 116.831 115.700 -0.054 0.000 2.496 35 S HA -0.055 4.415 4.470 -0.001 0.000 0.224 35 S C 1.250 175.826 174.600 -0.041 0.000 0.996 35 S CA 0.962 59.137 58.200 -0.042 0.000 0.927 35 S CB -0.173 63.008 63.200 -0.032 0.000 0.774 35 S HN 0.403 nan 8.310 nan 0.000 0.524 36 N N 0.110 118.778 118.700 -0.054 0.000 2.143 36 N HA 0.153 4.893 4.740 -0.001 0.000 0.222 36 N C 1.006 176.468 175.510 -0.080 0.000 1.264 36 N CA 0.240 53.258 53.050 -0.054 0.000 0.897 36 N CB -0.149 38.306 38.487 -0.054 0.000 1.092 36 N HN 0.190 nan 8.380 nan 0.000 0.516 37 V N 2.021 121.868 119.914 -0.112 0.000 2.568 37 V HA -0.249 3.871 4.120 -0.001 0.000 0.253 37 V C 2.096 178.083 176.094 -0.178 0.000 1.072 37 V CA 2.290 64.467 62.300 -0.204 0.000 1.084 37 V CB -0.538 31.123 31.823 -0.269 0.000 0.676 37 V HN 0.570 nan 8.190 nan 0.000 0.469 38 K N -0.364 120.032 120.400 -0.006 0.000 2.360 38 K HA -0.128 4.192 4.320 -0.001 0.000 0.201 38 K C 1.270 177.969 176.600 0.164 0.000 1.046 38 K CA 1.752 58.133 56.287 0.156 0.000 0.945 38 K CB -0.436 32.124 32.500 0.100 0.000 0.750 38 K HN 0.473 nan 8.250 nan 0.000 0.464 39 N N 1.199 119.925 118.700 0.043 0.000 2.280 39 N HA 0.048 4.788 4.740 -0.001 0.000 0.192 39 N C -0.320 175.205 175.510 0.026 0.000 1.109 39 N CA 0.007 53.087 53.050 0.050 0.000 0.855 39 N CB 0.544 39.036 38.487 0.009 0.000 0.974 39 N HN -0.035 nan 8.380 nan 0.000 0.482 40 V N 2.615 122.476 119.914 -0.087 0.000 2.655 40 V HA 0.003 4.123 4.120 -0.001 0.000 0.300 40 V C 0.567 176.753 176.094 0.153 0.000 1.044 40 V CA 0.289 62.493 62.300 -0.161 0.000 1.095 40 V CB 0.447 31.882 31.823 -0.647 0.000 0.952 40 V HN 0.304 nan 8.190 nan 0.000 0.485 41 K N 3.664 124.157 120.400 0.154 0.000 2.466 41 K HA 0.870 5.189 4.320 -0.001 0.000 0.260 41 K C -0.721 175.974 176.600 0.158 0.000 1.011 41 K CA -0.926 55.503 56.287 0.237 0.000 0.871 41 K CB 2.067 34.649 32.500 0.137 0.000 1.404 41 K HN 0.589 nan 8.250 nan 0.000 0.450 42 A N 0.475 123.274 122.820 -0.034 0.000 2.488 42 A HA 0.456 4.776 4.320 -0.001 0.000 0.249 42 A C 0.779 178.226 177.584 -0.227 0.000 1.083 42 A CA 0.265 52.036 52.037 -0.442 0.000 0.768 42 A CB 0.299 18.929 19.000 -0.617 0.000 1.017 42 A HN 0.894 nan 8.150 nan 0.000 0.496 43 A N 3.349 126.012 122.820 -0.263 0.000 1.887 43 A HA 0.522 4.841 4.320 -0.001 0.000 0.210 43 A C 0.671 178.352 177.584 0.161 0.000 1.221 43 A CA 1.129 53.183 52.037 0.027 0.000 0.635 43 A CB -0.004 19.119 19.000 0.205 0.000 0.881 43 A HN 1.448 nan 8.150 nan 0.000 0.456 44 W N -2.121 119.096 121.300 -0.138 0.000 2.926 44 W HA 0.584 5.243 4.660 -0.001 0.000 0.361 44 W C -1.064 175.383 176.519 -0.120 0.000 1.195 44 W CA -0.154 57.129 57.345 -0.103 0.000 1.177 44 W CB 0.186 29.608 29.460 -0.064 0.000 1.453 44 W HN 0.518 nan 8.180 nan 0.000 0.571 45 S N 0.322 116.182 115.700 0.267 0.000 2.651 45 S HA 0.895 5.364 4.470 -0.001 0.000 0.279 45 S C -1.818 173.026 174.600 0.407 0.000 1.148 45 S CA -0.697 57.594 58.200 0.151 0.000 0.837 45 S CB 3.149 66.386 63.200 0.061 0.000 1.138 45 S HN 0.855 nan 8.310 nan 0.000 0.478 46 F N 1.019 121.042 119.950 0.123 0.000 2.630 46 F HA 0.627 5.154 4.527 -0.000 0.000 0.325 46 F C -0.576 175.199 175.800 -0.042 0.000 1.184 46 F CA -0.241 57.801 58.000 0.069 0.000 1.011 46 F CB 1.915 40.991 39.000 0.128 0.000 1.268 46 F HN 0.800 nan 8.300 nan 0.000 0.480 47 S N 2.626 117.904 115.700 -0.703 0.000 2.554 47 S HA 0.339 4.809 4.470 -0.001 0.000 0.278 47 S C 1.081 175.109 174.600 -0.954 0.000 1.242 47 S CA 0.218 58.057 58.200 -0.600 0.000 1.051 47 S CB 1.147 64.135 63.200 -0.354 0.000 0.986 47 S HN 0.839 nan 8.310 nan 0.000 0.502 48 T N 1.358 115.594 114.554 -0.531 0.000 3.067 48 T HA 0.257 4.607 4.350 -0.001 0.000 0.261 48 T C 1.476 176.069 174.700 -0.179 0.000 1.110 48 T CA 0.674 62.582 62.100 -0.320 0.000 1.113 48 T CB -0.486 68.455 68.868 0.121 0.000 0.917 48 T HN 1.562 nan 8.240 nan 0.000 0.499 49 G N 0.483 109.169 108.800 -0.189 0.000 2.148 49 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.254 49 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.254 49 G C -0.018 174.891 174.900 0.014 0.000 0.981 49 G CA 0.085 45.134 45.100 -0.086 0.000 0.670 49 G HN 0.779 nan 8.290 nan 0.000 0.528 50 V N 0.432 120.383 119.914 0.060 0.000 2.876 50 V HA 0.762 4.881 4.120 -0.001 0.000 0.312 50 V C 0.766 176.964 176.094 0.174 0.000 1.085 50 V CA -0.941 61.444 62.300 0.140 0.000 0.945 50 V CB 2.103 34.052 31.823 0.209 0.000 1.017 50 V HN 0.240 nan 8.190 nan 0.000 0.428 51 L N 1.691 123.010 121.223 0.159 0.000 2.902 51 L HA 0.684 5.024 4.340 -0.001 0.000 0.229 51 L C 0.381 177.369 176.870 0.197 0.000 1.324 51 L CA -0.750 54.171 54.840 0.135 0.000 1.230 51 L CB 0.617 42.709 42.059 0.056 0.000 2.134 51 L HN 0.810 nan 8.230 nan 0.000 0.567 52 N N -1.080 117.676 118.700 0.093 0.000 6.584 52 N HA -0.145 4.594 4.740 -0.001 0.000 0.411 52 N C -0.380 175.223 175.510 0.156 0.000 0.981 52 N CA 0.799 53.878 53.050 0.048 0.000 1.762 52 N CB -0.558 37.956 38.487 0.044 0.000 0.760 52 N HN 0.860 nan 8.380 nan 0.000 0.447 53 G N 0.061 108.915 108.800 0.091 0.000 2.340 53 G HA2 0.250 4.209 3.960 -0.001 0.000 0.245 53 G HA3 0.250 4.209 3.960 -0.001 0.000 0.245 53 G C -0.429 174.557 174.900 0.143 0.000 1.294 53 G CA 0.272 45.460 45.100 0.146 0.000 0.896 53 G HN 0.505 nan 8.290 nan 0.000 0.522 54 H N 1.622 120.741 119.070 0.083 0.000 2.643 54 H HA 0.265 4.821 4.556 -0.001 0.000 0.259 54 H C 0.513 175.929 175.328 0.148 0.000 1.298 54 H CA -0.353 55.730 56.048 0.060 0.000 1.301 54 H CB 0.510 30.243 29.762 -0.049 0.000 1.422 54 H HN 0.616 nan 8.280 nan 0.000 0.521 55 E N 0.938 121.301 120.200 0.273 0.000 2.602 55 E HA 0.484 4.834 4.350 -0.001 0.000 0.255 55 E C 0.827 177.719 176.600 0.487 0.000 1.268 55 E CA -0.111 56.523 56.400 0.391 0.000 1.007 55 E CB 0.880 30.837 29.700 0.428 0.000 1.208 55 E HN 0.688 nan 8.360 nan 0.000 0.584 56 G N -0.372 108.756 108.800 0.546 0.000 2.645 56 G HA2 0.050 4.010 3.960 -0.001 0.000 0.239 56 G HA3 0.050 4.010 3.960 -0.001 0.000 0.239 56 G C -0.736 174.472 174.900 0.513 0.000 1.331 56 G CA -0.400 45.063 45.100 0.604 0.000 0.890 56 G HN 0.936 nan 8.290 nan 0.000 0.572 57 A N -0.554 122.590 122.820 0.541 0.000 2.601 57 A HA 0.911 5.231 4.320 -0.001 0.000 0.291 57 A C -2.709 175.111 177.584 0.394 0.000 1.075 57 A CA 0.072 52.336 52.037 0.379 0.000 0.671 57 A CB 1.530 20.699 19.000 0.281 0.000 1.277 57 A HN 1.144 nan 8.150 nan 0.000 0.417 58 P HA 0.508 nan 4.420 nan 0.000 0.274 58 P C -0.853 176.601 177.300 0.258 0.000 1.256 58 P CA -0.146 63.095 63.100 0.234 0.000 0.795 58 P CB 0.624 32.374 31.700 0.083 0.000 1.038 59 L N 0.030 121.411 121.223 0.263 0.000 2.334 59 L HA 0.535 4.874 4.340 -0.001 0.000 0.273 59 L C -0.240 176.731 176.870 0.169 0.000 1.013 59 L CA -1.191 53.835 54.840 0.310 0.000 0.816 59 L CB 2.082 44.302 42.059 0.268 0.000 1.278 59 L HN 0.067 nan 8.230 nan 0.000 0.431 60 V N 4.096 124.088 119.914 0.130 0.000 2.483 60 V HA 0.452 4.571 4.120 -0.001 0.000 0.297 60 V C -0.493 175.595 176.094 -0.010 0.000 1.027 60 V CA -0.405 61.863 62.300 -0.054 0.000 0.855 60 V CB 2.105 33.787 31.823 -0.235 0.000 0.995 60 V HN 0.396 nan 8.190 nan 0.000 0.424 61 I N 4.470 125.023 120.570 -0.027 0.000 2.439 61 I HA 0.659 4.829 4.170 -0.001 0.000 0.283 61 I C 0.906 176.999 176.117 -0.039 0.000 1.023 61 I CA 0.355 61.594 61.300 -0.101 0.000 1.100 61 I CB 0.677 38.529 38.000 -0.246 0.000 1.238 61 I HN 0.827 nan 8.210 nan 0.000 0.445 62 G N 6.903 115.694 108.800 -0.015 0.000 2.591 62 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.298 62 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.298 62 G C 0.277 175.197 174.900 0.032 0.000 1.195 62 G CA 0.699 45.817 45.100 0.029 0.000 0.989 62 G HN 0.716 nan 8.290 nan 0.000 0.551 63 D N 0.013 120.423 120.400 0.016 0.000 2.427 63 D HA 0.364 5.004 4.640 -0.001 0.000 0.224 63 D C 0.813 176.978 176.300 -0.226 0.000 1.157 63 D CA 0.014 53.994 54.000 -0.034 0.000 0.828 63 D CB 0.063 40.925 40.800 0.104 0.000 0.974 63 D HN 0.331 nan 8.370 nan 0.000 0.498 64 M N 0.885 120.346 119.600 -0.231 0.000 2.383 64 M HA 0.417 4.896 4.480 -0.001 0.000 0.325 64 M C -0.632 175.331 176.300 -0.562 0.000 1.092 64 M CA -0.571 54.480 55.300 -0.415 0.000 0.961 64 M CB 2.237 34.634 32.600 -0.339 0.000 1.672 64 M HN 0.058 nan 8.290 nan 0.000 0.438 65 M N 2.838 122.000 119.600 -0.730 0.000 2.383 65 M HA 0.505 4.985 4.480 -0.001 0.000 0.325 65 M C -2.048 173.773 176.300 -0.798 0.000 1.092 65 M CA -0.464 54.471 55.300 -0.609 0.000 0.961 65 M CB 1.965 34.289 32.600 -0.460 0.000 1.672 65 M HN 0.590 nan 8.290 nan 0.000 0.438 66 Y N 3.522 123.720 120.300 -0.170 0.000 2.328 66 Y HA 0.569 5.118 4.550 -0.001 0.000 0.336 66 Y C -0.550 175.334 175.900 -0.027 0.000 0.960 66 Y CA -0.794 57.219 58.100 -0.145 0.000 1.134 66 Y CB 1.612 40.025 38.460 -0.078 0.000 1.166 66 Y HN 0.340 nan 8.280 nan 0.000 0.464 67 V N 4.265 124.232 119.914 0.087 0.000 2.547 67 V HA 0.410 4.530 4.120 -0.001 0.000 0.299 67 V C -0.259 176.035 176.094 0.333 0.000 1.040 67 V CA -0.789 61.627 62.300 0.194 0.000 0.913 67 V CB 1.356 33.235 31.823 0.092 0.000 0.992 67 V HN 0.825 nan 8.190 nan 0.000 0.449 68 H N 1.659 120.868 119.070 0.231 0.000 2.747 68 H HA 0.807 5.363 4.556 -0.000 0.000 0.371 68 H C -0.547 174.919 175.328 0.230 0.000 1.161 68 H CA -0.554 55.614 56.048 0.200 0.000 1.167 68 H CB 2.019 31.871 29.762 0.149 0.000 1.732 68 H HN 0.646 nan 8.280 nan 0.000 0.544 69 S N 1.429 117.179 115.700 0.083 0.000 2.759 69 S HA 0.812 5.282 4.470 -0.001 0.000 0.310 69 S C 0.228 174.719 174.600 -0.181 0.000 1.123 69 S CA -0.412 57.748 58.200 -0.067 0.000 0.959 69 S CB 1.541 64.853 63.200 0.187 0.000 1.172 69 S HN 1.062 nan 8.310 nan 0.000 0.539 70 A N 0.399 122.953 122.820 -0.444 0.000 2.262 70 A HA 0.546 4.865 4.320 -0.001 0.000 0.273 70 A C 0.031 177.638 177.584 0.037 0.000 1.202 70 A CA -0.586 51.343 52.037 -0.179 0.000 0.811 70 A CB -0.589 18.287 19.000 -0.207 0.000 1.159 70 A HN 0.961 nan 8.150 nan 0.000 0.505 71 F N 0.822 120.769 119.950 -0.006 0.000 2.642 71 F HA 0.190 4.716 4.527 -0.001 0.000 0.371 71 F C -1.091 174.723 175.800 0.024 0.000 1.120 71 F CA -0.920 57.092 58.000 0.021 0.000 1.331 71 F CB 0.669 39.691 39.000 0.038 0.000 1.044 71 F HN 0.306 nan 8.300 nan 0.000 0.594 72 P HA -0.004 nan 4.420 nan 0.000 0.259 72 P C -1.117 175.902 177.300 -0.468 0.000 1.480 72 P CA 0.324 62.761 63.100 -1.104 0.000 0.842 72 P CB -0.598 30.572 31.700 -0.884 0.000 1.513 73 N N -0.703 117.881 118.700 -0.193 0.000 2.726 73 N HA -0.170 4.570 4.740 -0.001 0.000 0.253 73 N C -0.716 174.757 175.510 -0.061 0.000 1.059 73 N CA 0.422 53.443 53.050 -0.048 0.000 0.701 73 N CB -2.345 36.138 38.487 -0.007 0.000 0.899 73 N HN 0.453 nan 8.380 nan 0.000 0.548 74 N N 0.003 118.652 118.700 -0.085 0.000 2.530 74 N HA 0.394 5.134 4.740 -0.001 0.000 0.277 74 N C -0.519 174.845 175.510 -0.243 0.000 1.168 74 N CA -0.009 52.908 53.050 -0.222 0.000 0.979 74 N CB 0.798 39.111 38.487 -0.290 0.000 1.141 74 N HN 0.091 nan 8.380 nan 0.000 0.459 75 T N 1.726 116.076 114.554 -0.341 0.000 2.824 75 T HA 0.368 4.718 4.350 -0.001 0.000 0.282 75 T C -1.253 173.154 174.700 -0.488 0.000 0.993 75 T CA -0.463 61.516 62.100 -0.200 0.000 0.967 75 T CB 0.418 69.346 68.868 0.100 0.000 0.960 75 T HN 0.267 nan 8.240 nan 0.000 0.441 76 Y N 0.906 121.160 120.300 -0.077 0.000 2.376 76 Y HA 0.656 5.206 4.550 -0.001 0.000 0.340 76 Y C 0.121 175.706 175.900 -0.525 0.000 0.965 76 Y CA -1.227 56.730 58.100 -0.238 0.000 1.078 76 Y CB 1.685 40.086 38.460 -0.098 0.000 1.193 76 Y HN 0.777 nan 8.280 nan 0.000 0.452 77 A N 4.805 127.213 122.820 -0.687 0.000 2.318 77 A HA 0.890 5.209 4.320 -0.001 0.000 0.324 77 A C -1.246 175.934 177.584 -0.672 0.000 1.170 77 A CA -0.625 50.846 52.037 -0.943 0.000 0.810 77 A CB 0.502 18.534 19.000 -1.614 0.000 1.198 77 A HN 0.789 nan 8.150 nan 0.000 0.484 78 L N 2.316 123.133 121.223 -0.677 0.000 2.381 78 L HA 0.462 4.801 4.340 -0.001 0.000 0.268 78 L C -0.133 176.422 176.870 -0.526 0.000 0.997 78 L CA -0.947 53.565 54.840 -0.547 0.000 0.818 78 L CB 2.009 43.713 42.059 -0.592 0.000 1.310 78 L HN 0.735 nan 8.230 nan 0.000 0.416 79 N N 2.366 120.816 118.700 -0.417 0.000 2.434 79 N HA 0.256 4.995 4.740 -0.001 0.000 0.272 79 N C 0.705 175.926 175.510 -0.483 0.000 1.040 79 N CA -0.250 52.577 53.050 -0.372 0.000 0.956 79 N CB 1.699 40.047 38.487 -0.230 0.000 1.108 79 N HN 0.663 nan 8.380 nan 0.000 0.481 80 L N 3.285 124.135 121.223 -0.622 0.000 2.349 80 L HA -0.155 4.184 4.340 -0.001 0.000 0.220 80 L C 1.223 177.619 176.870 -0.790 0.000 1.130 80 L CA 0.876 55.159 54.840 -0.929 0.000 0.791 80 L CB -0.307 40.850 42.059 -1.503 0.000 0.918 80 L HN 0.552 nan 8.230 nan 0.000 0.444 81 N N -0.753 117.723 118.700 -0.373 0.000 2.459 81 N HA -0.100 4.640 4.740 -0.001 0.000 0.181 81 N C 0.095 175.519 175.510 -0.143 0.000 1.046 81 N CA 0.700 53.731 53.050 -0.032 0.000 0.904 81 N CB 0.166 38.701 38.487 0.080 0.000 0.964 81 N HN 0.132 nan 8.380 nan 0.000 0.444 82 D N -1.636 118.596 120.400 -0.280 0.000 2.584 82 D HA 0.183 4.822 4.640 -0.001 0.000 0.238 82 D C -2.368 173.685 176.300 -0.413 0.000 1.302 82 D CA -1.639 52.192 54.000 -0.281 0.000 0.884 82 D CB 0.858 41.553 40.800 -0.175 0.000 1.456 82 D HN -0.144 nan 8.370 nan 0.000 0.528 83 P HA 0.060 nan 4.420 nan 0.000 0.228 83 P C 1.306 178.329 177.300 -0.461 0.000 1.151 83 P CA 0.676 63.264 63.100 -0.854 0.000 0.770 83 P CB 0.369 31.074 31.700 -1.657 0.000 0.786 84 G N -1.286 107.335 108.800 -0.298 0.000 2.920 84 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.208 84 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.208 84 G C 0.513 175.350 174.900 -0.104 0.000 1.159 84 G CA 0.154 45.167 45.100 -0.145 0.000 0.784 84 G HN 0.188 nan 8.290 nan 0.000 0.535 85 K N 0.769 121.079 120.400 -0.150 0.000 2.323 85 K HA 0.515 4.835 4.320 -0.001 0.000 0.259 85 K C -0.669 175.856 176.600 -0.124 0.000 0.947 85 K CA -0.825 55.400 56.287 -0.104 0.000 0.819 85 K CB 0.952 33.393 32.500 -0.098 0.000 1.109 85 K HN -0.052 nan 8.250 nan 0.000 0.429 86 I N 6.288 126.825 120.570 -0.054 0.000 2.291 86 I HA 0.057 4.227 4.170 -0.001 0.000 0.292 86 I C 1.135 177.233 176.117 -0.032 0.000 1.064 86 I CA -0.561 60.707 61.300 -0.053 0.000 1.269 86 I CB 1.219 39.265 38.000 0.076 0.000 1.418 86 I HN 0.481 nan 8.210 nan 0.000 0.485 87 V N 6.931 126.786 119.914 -0.099 0.000 2.295 87 V HA -0.117 4.002 4.120 -0.001 0.000 0.246 87 V C 0.525 176.726 176.094 0.179 0.000 1.049 87 V CA 1.453 63.753 62.300 0.000 0.000 1.024 87 V CB -0.483 31.315 31.823 -0.042 0.000 0.648 87 V HN 0.845 nan 8.190 nan 0.000 0.447 88 W N 0.220 121.537 121.300 0.027 0.000 3.146 88 W HA 0.661 5.320 4.660 -0.001 0.000 0.319 88 W C -1.649 174.916 176.519 0.078 0.000 1.258 88 W CA -1.011 56.364 57.345 0.051 0.000 1.189 88 W CB 1.241 30.729 29.460 0.046 0.000 1.412 88 W HN 0.244 nan 8.180 nan 0.000 0.567 89 Q N 1.372 121.485 119.800 0.521 0.000 2.377 89 Q HA 0.432 4.772 4.340 -0.001 0.000 0.279 89 Q C -2.135 174.090 176.000 0.375 0.000 1.049 89 Q CA -0.942 55.043 55.803 0.303 0.000 0.825 89 Q CB 3.292 32.124 28.738 0.158 0.000 1.401 89 Q HN 0.569 nan 8.270 nan 0.000 0.404 90 H N 0.984 120.139 119.070 0.142 0.000 2.646 90 H HA 0.436 4.992 4.556 -0.001 0.000 0.328 90 H C -1.501 173.788 175.328 -0.064 0.000 0.998 90 H CA -0.459 55.636 56.048 0.078 0.000 1.225 90 H CB 1.312 31.157 29.762 0.139 0.000 1.457 90 H HN 0.514 nan 8.280 nan 0.000 0.505 91 K N 6.982 127.106 120.400 -0.461 0.000 2.473 91 K HA 0.288 4.608 4.320 -0.001 0.000 0.246 91 K C -2.639 173.671 176.600 -0.483 0.000 1.011 91 K CA -1.893 54.160 56.287 -0.390 0.000 0.984 91 K CB 1.395 33.779 32.500 -0.193 0.000 1.250 91 K HN 0.507 nan 8.250 nan 0.000 0.454 92 P HA 0.016 nan 4.420 nan 0.000 0.269 92 P C -0.780 176.370 177.300 -0.251 0.000 1.215 92 P CA -0.245 62.639 63.100 -0.361 0.000 0.780 92 P CB 0.586 32.133 31.700 -0.254 0.000 0.898 93 K N 3.005 123.301 120.400 -0.174 0.000 2.367 93 K HA 0.337 4.657 4.320 -0.001 0.000 0.263 93 K C -0.234 176.301 176.600 -0.108 0.000 1.000 93 K CA -0.197 56.018 56.287 -0.121 0.000 0.891 93 K CB 1.386 33.843 32.500 -0.071 0.000 1.117 93 K HN 0.504 nan 8.250 nan 0.000 0.443 94 Q N 1.005 120.745 119.800 -0.099 0.000 2.394 94 Q HA 0.248 4.587 4.340 -0.001 0.000 0.273 94 Q C -1.129 174.931 176.000 0.099 0.000 1.089 94 Q CA -0.998 54.795 55.803 -0.017 0.000 0.812 94 Q CB 2.410 31.148 28.738 -0.001 0.000 1.353 94 Q HN 0.386 nan 8.270 nan 0.000 0.438 95 D N 0.319 120.782 120.400 0.104 0.000 2.425 95 D HA 0.174 4.814 4.640 -0.001 0.000 0.247 95 D C 0.619 177.020 176.300 0.168 0.000 1.147 95 D CA 0.302 54.364 54.000 0.103 0.000 0.879 95 D CB 1.167 42.000 40.800 0.056 0.000 1.179 95 D HN 0.656 nan 8.370 nan 0.000 0.456 96 A N 2.694 125.599 122.820 0.142 0.000 2.070 96 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 96 A C 2.099 179.672 177.584 -0.019 0.000 1.159 96 A CA 1.656 53.761 52.037 0.113 0.000 0.656 96 A CB -0.721 18.337 19.000 0.095 0.000 0.800 96 A HN 0.626 nan 8.150 nan 0.000 0.453 97 S N -0.860 114.835 115.700 -0.008 0.000 2.469 97 S HA -0.140 4.330 4.470 -0.001 0.000 0.238 97 S C 1.662 176.211 174.600 -0.085 0.000 0.998 97 S CA 1.727 59.901 58.200 -0.043 0.000 0.957 97 S CB -1.115 62.071 63.200 -0.023 0.000 0.764 97 S HN 0.490 nan 8.310 nan 0.000 0.514 98 T N 2.483 116.982 114.554 -0.091 0.000 2.803 98 T HA -0.069 4.281 4.350 -0.001 0.000 0.269 98 T C 1.641 176.193 174.700 -0.246 0.000 1.052 98 T CA 1.556 63.580 62.100 -0.127 0.000 1.136 98 T CB -0.290 68.552 68.868 -0.044 0.000 0.864 98 T HN 0.584 nan 8.240 nan 0.000 0.467 99 K N 1.186 121.353 120.400 -0.387 0.000 2.211 99 K HA 0.089 4.409 4.320 -0.001 0.000 0.203 99 K C 2.557 179.047 176.600 -0.183 0.000 1.050 99 K CA 1.000 57.067 56.287 -0.368 0.000 0.945 99 K CB -0.193 32.072 32.500 -0.391 0.000 0.732 99 K HN 0.295 nan 8.250 nan 0.000 0.451 100 A N 1.246 123.984 122.820 -0.136 0.000 2.121 100 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 100 A C 2.004 179.587 177.584 -0.001 0.000 1.154 100 A CA 1.294 53.291 52.037 -0.065 0.000 0.679 100 A CB -0.333 18.634 19.000 -0.054 0.000 0.795 100 A HN 0.195 nan 8.150 nan 0.000 0.458 101 V N -3.990 115.872 119.914 -0.086 0.000 3.542 101 V HA 0.379 4.498 4.120 -0.001 0.000 0.296 101 V C 0.484 176.498 176.094 -0.134 0.000 1.364 101 V CA -0.143 62.042 62.300 -0.192 0.000 1.118 101 V CB -0.888 30.806 31.823 -0.215 0.000 0.972 101 V HN 0.390 nan 8.190 nan 0.000 0.430 102 M N 1.339 120.926 119.600 -0.023 0.000 2.113 102 M HA 0.260 4.740 4.480 -0.001 0.000 0.352 102 M C 1.444 177.803 176.300 0.098 0.000 1.170 102 M CA -0.339 54.960 55.300 -0.001 0.000 1.053 102 M CB 1.415 33.997 32.600 -0.031 0.000 1.601 102 M HN 0.561 nan 8.290 nan 0.000 0.459 103 C N 1.023 120.378 119.300 0.091 0.000 2.440 103 C HA -0.016 4.444 4.460 -0.001 0.000 0.278 103 C C 1.066 175.993 174.990 -0.105 0.000 1.295 103 C CA 0.149 59.211 59.018 0.074 0.000 1.738 103 C CB -0.725 27.012 27.740 -0.005 0.000 1.987 103 C HN 0.867 nan 8.230 nan 0.000 0.492 104 C N 2.095 121.339 119.300 -0.093 0.000 3.163 104 C HA 0.572 5.032 4.460 -0.001 0.000 0.228 104 C C -0.522 174.524 174.990 0.094 0.000 1.593 104 C CA -0.433 58.541 59.018 -0.073 0.000 1.489 104 C CB -2.296 25.329 27.740 -0.191 0.000 2.294 104 C HN 0.819 nan 8.230 nan 0.000 0.508 105 D N 0.265 120.780 120.400 0.191 0.000 10.746 105 D HA -0.174 4.466 4.640 -0.001 0.000 0.347 105 D C 0.114 176.513 176.300 0.165 0.000 3.135 105 D CA 0.966 55.116 54.000 0.250 0.000 2.657 105 D CB 0.184 41.070 40.800 0.144 0.000 1.219 105 D HN 0.724 nan 8.370 nan 0.000 0.943 106 V N 0.518 120.530 119.914 0.165 0.000 2.346 106 V HA 0.465 4.585 4.120 -0.001 0.000 0.320 106 V C 1.019 177.202 176.094 0.148 0.000 1.663 106 V CA 0.092 62.466 62.300 0.124 0.000 1.667 106 V CB -0.588 31.294 31.823 0.098 0.000 1.465 106 V HN 0.659 nan 8.190 nan 0.000 0.524 107 V N -0.645 119.352 119.914 0.140 0.000 3.083 107 V HA 0.728 4.847 4.120 -0.001 0.000 0.306 107 V C -0.220 175.979 176.094 0.176 0.000 1.077 107 V CA -0.316 62.077 62.300 0.154 0.000 1.073 107 V CB 1.788 33.730 31.823 0.197 0.000 1.081 107 V HN 0.627 nan 8.190 nan 0.000 0.474 108 D N 0.945 121.472 120.400 0.212 0.000 2.736 108 D HA 0.357 4.996 4.640 -0.001 0.000 0.243 108 D C 0.448 176.952 176.300 0.340 0.000 1.304 108 D CA -0.563 53.585 54.000 0.247 0.000 0.934 108 D CB 1.971 42.941 40.800 0.283 0.000 1.382 108 D HN 0.612 nan 8.370 nan 0.000 0.571 109 R N 1.758 122.399 120.500 0.235 0.000 2.313 109 R HA 0.394 4.733 4.340 -0.001 0.000 0.199 109 R C 0.984 177.394 176.300 0.184 0.000 0.958 109 R CA 0.402 56.676 56.100 0.291 0.000 1.047 109 R CB 0.296 30.670 30.300 0.123 0.000 0.955 109 R HN 0.570 nan 8.270 nan 0.000 0.481 110 G N 0.053 108.716 108.800 -0.228 0.000 2.355 110 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.619 110 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.619 110 G C -1.123 173.632 174.900 -0.241 0.000 1.337 110 G CA -1.112 43.658 45.100 -0.550 0.000 0.993 110 G HN -0.001 nan 8.290 nan 0.000 0.599 111 L N 0.069 121.202 121.223 -0.150 0.000 2.400 111 L HA 0.886 5.226 4.340 -0.001 0.000 0.264 111 L C 0.940 177.840 176.870 0.050 0.000 1.061 111 L CA -0.435 54.392 54.840 -0.021 0.000 0.799 111 L CB 1.557 43.627 42.059 0.020 0.000 1.240 111 L HN 1.265 nan 8.230 nan 0.000 0.461 112 A N 0.127 122.961 122.820 0.023 0.000 2.486 112 A HA 0.757 5.076 4.320 -0.001 0.000 0.289 112 A C -2.006 175.598 177.584 0.032 0.000 1.176 112 A CA -0.386 51.669 52.037 0.029 0.000 0.757 112 A CB 1.691 20.685 19.000 -0.009 0.000 1.337 112 A HN 0.599 nan 8.150 nan 0.000 0.423 113 Y N -0.651 119.576 120.300 -0.121 0.000 2.504 113 Y HA 0.610 5.160 4.550 -0.001 0.000 0.344 113 Y C -0.152 175.677 175.900 -0.118 0.000 1.023 113 Y CA 0.184 58.202 58.100 -0.136 0.000 1.020 113 Y CB 2.160 40.545 38.460 -0.125 0.000 1.282 113 Y HN 1.351 nan 8.280 nan 0.000 0.454 114 G N 2.477 110.781 108.800 -0.826 0.000 2.716 114 G HA2 0.560 4.520 3.960 -0.001 0.000 0.299 114 G HA3 0.560 4.520 3.960 -0.001 0.000 0.299 114 G C -0.523 174.036 174.900 -0.568 0.000 1.450 114 G CA -0.285 44.485 45.100 -0.550 0.000 0.968 114 G HN 1.613 nan 8.290 nan 0.000 0.566 115 A N -0.074 122.523 122.820 -0.371 0.000 2.687 115 A HA 0.340 4.660 4.320 -0.001 0.000 0.299 115 A C 2.262 179.681 177.584 -0.276 0.000 1.497 115 A CA 2.078 53.977 52.037 -0.230 0.000 0.751 115 A CB -1.321 17.597 19.000 -0.137 0.000 1.048 115 A HN 3.121 nan 8.150 nan 0.000 0.464 116 G N -2.000 106.573 108.800 -0.378 0.000 2.203 116 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.263 116 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.263 116 G C -0.078 174.673 174.900 -0.249 0.000 1.012 116 G CA 1.227 46.215 45.100 -0.186 0.000 0.749 116 G HN 1.590 nan 8.290 nan 0.000 0.512 117 Q N -0.917 118.578 119.800 -0.508 0.000 2.413 117 Q HA 0.687 5.026 4.340 -0.001 0.000 0.276 117 Q C -0.350 175.425 176.000 -0.374 0.000 1.099 117 Q CA -1.206 54.377 55.803 -0.366 0.000 0.814 117 Q CB 2.047 30.575 28.738 -0.350 0.000 1.379 117 Q HN 0.136 nan 8.270 nan 0.000 0.436 118 I N 2.226 122.649 120.570 -0.245 0.000 2.315 118 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 118 I C -0.407 175.568 176.117 -0.238 0.000 1.006 118 I CA -0.514 60.672 61.300 -0.190 0.000 1.265 118 I CB 1.305 39.229 38.000 -0.127 0.000 1.387 118 I HN 0.389 nan 8.210 nan 0.000 0.475 119 V N 8.168 127.957 119.914 -0.207 0.000 2.364 119 V HA 0.377 4.496 4.120 -0.001 0.000 0.272 119 V C 0.217 176.217 176.094 -0.157 0.000 1.036 119 V CA -0.633 61.523 62.300 -0.240 0.000 0.880 119 V CB 1.091 32.806 31.823 -0.180 0.000 0.991 119 V HN 0.798 nan 8.190 nan 0.000 0.460 120 K N 4.274 124.564 120.400 -0.184 0.000 2.443 120 K HA 0.898 5.218 4.320 -0.001 0.000 0.251 120 K C -1.053 175.497 176.600 -0.082 0.000 0.972 120 K CA -1.185 55.046 56.287 -0.094 0.000 0.833 120 K CB 2.641 35.112 32.500 -0.049 0.000 1.317 120 K HN 0.461 nan 8.250 nan 0.000 0.441 121 K N 0.515 120.904 120.400 -0.018 0.000 2.346 121 K HA 0.411 4.731 4.320 -0.001 0.000 0.238 121 K C -0.966 175.662 176.600 0.046 0.000 1.039 121 K CA -0.749 55.545 56.287 0.012 0.000 0.861 121 K CB 1.420 33.937 32.500 0.027 0.000 1.278 121 K HN 0.640 nan 8.250 nan 0.000 0.460 122 Q N -0.599 119.238 119.800 0.061 0.000 2.413 122 Q HA 0.560 4.900 4.340 -0.001 0.000 0.276 122 Q C 0.220 176.275 176.000 0.092 0.000 1.099 122 Q CA -0.835 55.000 55.803 0.054 0.000 0.814 122 Q CB 2.133 30.866 28.738 -0.009 0.000 1.379 122 Q HN 0.775 nan 8.270 nan 0.000 0.436 123 A N 1.845 124.758 122.820 0.155 0.000 1.978 123 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 123 A C 1.393 179.057 177.584 0.133 0.000 1.170 123 A CA 2.076 54.226 52.037 0.187 0.000 0.636 123 A CB -0.617 18.587 19.000 0.340 0.000 0.810 123 A HN 0.844 nan 8.150 nan 0.000 0.448 124 N N -0.603 118.164 118.700 0.111 0.000 2.575 124 N HA 0.186 4.926 4.740 -0.001 0.000 0.192 124 N C 0.957 176.525 175.510 0.096 0.000 1.200 124 N CA 1.318 54.404 53.050 0.059 0.000 0.897 124 N CB -0.545 37.927 38.487 -0.025 0.000 0.990 124 N HN 0.877 nan 8.380 nan 0.000 0.449 125 G N -1.089 107.786 108.800 0.125 0.000 2.176 125 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.232 125 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.232 125 G C -0.377 174.669 174.900 0.243 0.000 0.986 125 G CA -0.061 45.142 45.100 0.172 0.000 0.643 125 G HN 0.652 nan 8.290 nan 0.000 0.522 126 H N -0.747 118.333 119.070 0.017 0.000 2.511 126 H HA 0.564 5.120 4.556 -0.001 0.000 0.346 126 H C -0.481 174.822 175.328 -0.042 0.000 1.128 126 H CA -0.454 55.588 56.048 -0.010 0.000 1.342 126 H CB 2.106 31.870 29.762 0.004 0.000 1.470 126 H HN 0.210 nan 8.280 nan 0.000 0.546 127 L N 3.667 124.903 121.223 0.021 0.000 2.356 127 L HA 0.373 4.713 4.340 -0.001 0.000 0.277 127 L C -1.764 175.041 176.870 -0.109 0.000 0.996 127 L CA -0.508 54.291 54.840 -0.068 0.000 0.822 127 L CB 1.172 43.123 42.059 -0.181 0.000 1.256 127 L HN 0.396 nan 8.230 nan 0.000 0.413 128 L N 4.335 125.386 121.223 -0.286 0.000 2.350 128 L HA 0.966 5.305 4.340 -0.001 0.000 0.260 128 L C -0.489 175.831 176.870 -0.917 0.000 1.015 128 L CA -0.562 53.944 54.840 -0.556 0.000 0.821 128 L CB 1.994 43.825 42.059 -0.381 0.000 1.370 128 L HN 0.695 nan 8.230 nan 0.000 0.416 129 A N 1.895 123.939 122.820 -1.294 0.000 2.319 129 A HA 0.885 5.205 4.320 -0.001 0.000 0.310 129 A C -1.405 175.729 177.584 -0.750 0.000 1.152 129 A CA -0.314 51.030 52.037 -1.155 0.000 0.783 129 A CB 0.572 18.512 19.000 -1.767 0.000 1.184 129 A HN 0.461 nan 8.150 nan 0.000 0.474 130 L N 1.380 122.286 121.223 -0.529 0.000 2.346 130 L HA 0.455 4.795 4.340 -0.001 0.000 0.274 130 L C 0.043 176.682 176.870 -0.385 0.000 1.007 130 L CA -0.441 54.118 54.840 -0.468 0.000 0.818 130 L CB 1.680 43.451 42.059 -0.481 0.000 1.284 130 L HN 0.768 nan 8.230 nan 0.000 0.424 131 D N 1.100 121.271 120.400 -0.382 0.000 2.450 131 D HA 0.247 4.887 4.640 -0.001 0.000 0.247 131 D C 1.011 177.184 176.300 -0.212 0.000 1.162 131 D CA 0.550 54.389 54.000 -0.269 0.000 0.879 131 D CB 1.348 41.999 40.800 -0.248 0.000 1.163 131 D HN 0.688 nan 8.370 nan 0.000 0.472 132 A N 4.294 127.103 122.820 -0.018 0.000 2.070 132 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 132 A C 1.810 179.685 177.584 0.485 0.000 1.159 132 A CA 1.224 53.401 52.037 0.233 0.000 0.656 132 A CB -0.180 18.977 19.000 0.261 0.000 0.800 132 A HN 0.671 nan 8.150 nan 0.000 0.453 133 K N -1.224 119.314 120.400 0.229 0.000 2.166 133 K HA -0.013 4.306 4.320 -0.001 0.000 0.201 133 K C 1.861 178.541 176.600 0.132 0.000 1.052 133 K CA 1.484 57.918 56.287 0.245 0.000 0.969 133 K CB 0.039 32.612 32.500 0.122 0.000 0.761 133 K HN 0.632 nan 8.250 nan 0.000 0.459 134 T N -3.997 110.431 114.554 -0.209 0.000 2.971 134 T HA 0.231 4.581 4.350 -0.001 0.000 0.252 134 T C 1.434 175.535 174.700 -0.999 0.000 1.022 134 T CA 0.467 62.329 62.100 -0.396 0.000 0.980 134 T CB 0.888 69.618 68.868 -0.230 0.000 1.044 134 T HN 0.275 nan 8.240 nan 0.000 0.501 135 G N 1.813 109.708 108.800 -1.508 0.000 2.176 135 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 135 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 135 G C -0.003 174.384 174.900 -0.856 0.000 0.979 135 G CA 0.285 44.227 45.100 -1.929 0.000 0.641 135 G HN 0.839 nan 8.290 nan 0.000 0.530 136 K N 0.718 120.781 120.400 -0.561 0.000 2.448 136 K HA 0.376 4.695 4.320 -0.001 0.000 0.278 136 K C 0.711 177.101 176.600 -0.350 0.000 1.009 136 K CA -0.429 55.649 56.287 -0.347 0.000 0.995 136 K CB 0.065 32.419 32.500 -0.243 0.000 0.917 136 K HN 0.283 nan 8.250 nan 0.000 0.481 137 I N 5.246 125.645 120.570 -0.285 0.000 2.436 137 I HA -0.064 4.106 4.170 -0.001 0.000 0.289 137 I C 1.001 176.983 176.117 -0.225 0.000 1.083 137 I CA -0.395 60.729 61.300 -0.294 0.000 1.372 137 I CB 0.759 38.620 38.000 -0.232 0.000 1.408 137 I HN 0.689 nan 8.210 nan 0.000 0.516 138 N N 6.847 125.378 118.700 -0.281 0.000 2.251 138 N HA 0.052 4.791 4.740 -0.001 0.000 0.181 138 N C -0.394 175.122 175.510 0.010 0.000 1.019 138 N CA 0.840 53.798 53.050 -0.153 0.000 0.862 138 N CB 0.331 38.713 38.487 -0.176 0.000 0.992 138 N HN 0.691 nan 8.380 nan 0.000 0.429 139 W N -0.270 120.945 121.300 -0.141 0.000 3.248 139 W HA 0.569 5.228 4.660 -0.001 0.000 0.311 139 W C -1.494 174.934 176.519 -0.151 0.000 1.258 139 W CA -0.600 56.664 57.345 -0.134 0.000 1.191 139 W CB 0.799 30.181 29.460 -0.130 0.000 1.389 139 W HN -0.240 nan 8.180 nan 0.000 0.561 140 E N 2.029 122.375 120.200 0.244 0.000 2.278 140 E HA 0.519 4.869 4.350 -0.001 0.000 0.272 140 E C -1.584 175.061 176.600 0.075 0.000 0.890 140 E CA -0.607 55.858 56.400 0.108 0.000 0.770 140 E CB 2.709 32.413 29.700 0.007 0.000 1.212 140 E HN 0.562 nan 8.360 nan 0.000 0.415 141 V N 0.324 120.255 119.914 0.028 0.000 3.102 141 V HA 0.618 4.738 4.120 -0.001 0.000 0.312 141 V C -0.594 175.381 176.094 -0.200 0.000 1.135 141 V CA -0.980 61.254 62.300 -0.111 0.000 1.022 141 V CB 1.869 33.599 31.823 -0.155 0.000 1.056 141 V HN 0.694 nan 8.190 nan 0.000 0.436 142 E N 0.674 120.763 120.200 -0.184 0.000 2.227 142 E HA 0.550 4.899 4.350 -0.001 0.000 0.282 142 E C -0.164 176.423 176.600 -0.022 0.000 1.015 142 E CA -0.441 55.879 56.400 -0.134 0.000 0.823 142 E CB 2.114 31.750 29.700 -0.106 0.000 1.081 142 E HN 0.590 nan 8.360 nan 0.000 0.396 143 V N 1.369 121.299 119.914 0.027 0.000 3.250 143 V HA 0.089 4.209 4.120 -0.001 0.000 0.240 143 V C 0.152 176.311 176.094 0.110 0.000 1.275 143 V CA 0.222 62.585 62.300 0.104 0.000 1.206 143 V CB 0.711 32.580 31.823 0.076 0.000 0.976 143 V HN 0.716 nan 8.190 nan 0.000 0.467 144 c N 0.124 118.782 118.600 0.098 0.000 2.889 144 c HA 0.720 5.289 4.570 -0.001 0.000 0.307 144 c C -0.963 173.180 174.090 0.088 0.000 1.251 144 c CA -0.756 55.629 56.329 0.093 0.000 1.593 144 c CB 1.798 44.363 42.510 0.090 0.000 2.104 144 c HN 0.460 nan 8.230 nan 0.000 0.476 145 D N 0.693 121.135 120.400 0.070 0.000 2.462 145 D HA 0.411 5.051 4.640 -0.001 0.000 0.245 145 D C -1.903 174.417 176.300 0.033 0.000 1.122 145 D CA -1.912 52.123 54.000 0.057 0.000 0.864 145 D CB 1.545 42.374 40.800 0.048 0.000 1.098 145 D HN 0.104 nan 8.370 nan 0.000 0.541 146 P HA -0.121 nan 4.420 nan 0.000 0.221 146 P C 0.851 178.133 177.300 -0.030 0.000 1.145 146 P CA 1.064 64.160 63.100 -0.007 0.000 0.795 146 P CB 0.289 31.989 31.700 -0.001 0.000 0.775 147 K N -0.487 119.904 120.400 -0.015 0.000 2.280 147 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 147 K C 1.375 177.947 176.600 -0.046 0.000 1.047 147 K CA 1.472 57.741 56.287 -0.030 0.000 0.942 147 K CB -0.346 32.145 32.500 -0.014 0.000 0.739 147 K HN 0.201 nan 8.250 nan 0.000 0.457 148 V N -3.834 116.062 119.914 -0.030 0.000 3.376 148 V HA 0.428 4.548 4.120 -0.001 0.000 0.313 148 V C 0.763 176.834 176.094 -0.038 0.000 1.393 148 V CA 0.141 62.424 62.300 -0.028 0.000 1.125 148 V CB 0.047 31.878 31.823 0.014 0.000 1.037 148 V HN 0.333 nan 8.190 nan 0.000 0.440 149 G N 0.154 108.910 108.800 -0.073 0.000 2.141 149 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 149 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 149 G C 0.211 175.070 174.900 -0.068 0.000 0.982 149 G CA 0.334 45.363 45.100 -0.119 0.000 0.662 149 G HN 1.015 nan 8.290 nan 0.000 0.527 150 S N 0.654 116.345 115.700 -0.015 0.000 2.457 150 S HA 0.790 5.260 4.470 -0.001 0.000 0.289 150 S C 0.451 175.066 174.600 0.025 0.000 1.163 150 S CA 0.879 59.092 58.200 0.022 0.000 1.078 150 S CB 1.059 64.292 63.200 0.056 0.000 0.987 150 S HN 1.328 nan 8.310 nan 0.000 0.482 151 T N 2.408 116.980 114.554 0.030 0.000 2.838 151 T HA 0.674 5.023 4.350 -0.001 0.000 0.292 151 T C -0.917 173.824 174.700 0.068 0.000 1.113 151 T CA -0.931 61.194 62.100 0.042 0.000 1.008 151 T CB 0.791 69.667 68.868 0.014 0.000 1.259 151 T HN 0.470 nan 8.240 nan 0.000 0.520 152 L N 1.540 122.812 121.223 0.083 0.000 2.333 152 L HA 0.594 4.934 4.340 -0.001 0.000 0.280 152 L C 0.966 177.898 176.870 0.103 0.000 1.004 152 L CA -0.592 54.306 54.840 0.097 0.000 0.820 152 L CB 2.337 44.453 42.059 0.094 0.000 1.247 152 L HN 1.196 nan 8.230 nan 0.000 0.416 153 T N -2.225 112.396 114.554 0.112 0.000 3.105 153 T HA 0.049 4.399 4.350 -0.001 0.000 0.257 153 T C 0.443 175.210 174.700 0.111 0.000 0.949 153 T CA -0.337 61.835 62.100 0.121 0.000 0.959 153 T CB 0.121 69.058 68.868 0.115 0.000 1.205 153 T HN 0.539 nan 8.240 nan 0.000 0.496 154 Q N 1.826 121.688 119.800 0.102 0.000 2.492 154 Q HA 0.621 4.960 4.340 -0.001 0.000 0.238 154 Q C -0.009 175.998 176.000 0.011 0.000 1.045 154 Q CA -0.524 55.276 55.803 -0.005 0.000 0.934 154 Q CB 0.455 29.176 28.738 -0.029 0.000 1.276 154 Q HN 0.427 nan 8.270 nan 0.000 0.521 155 A N 2.282 125.078 122.820 -0.041 0.000 2.388 155 A HA 0.487 4.807 4.320 -0.001 0.000 0.257 155 A C -2.231 175.459 177.584 0.176 0.000 1.095 155 A CA -1.519 50.572 52.037 0.090 0.000 0.791 155 A CB -0.086 19.043 19.000 0.215 0.000 1.029 155 A HN 0.669 nan 8.150 nan 0.000 0.489 156 P HA 0.362 nan 4.420 nan 0.000 0.274 156 P C -0.948 176.465 177.300 0.188 0.000 1.246 156 P CA 0.028 63.202 63.100 0.123 0.000 0.795 156 P CB 0.345 32.066 31.700 0.035 0.000 1.006 157 F N 1.127 121.005 119.950 -0.121 0.000 2.518 157 F HA 0.448 4.974 4.527 -0.001 0.000 0.323 157 F C -1.208 174.465 175.800 -0.212 0.000 1.129 157 F CA -0.755 57.150 58.000 -0.158 0.000 0.920 157 F CB 1.257 40.004 39.000 -0.422 0.000 1.160 157 F HN -0.075 nan 8.300 nan 0.000 0.440 158 V N 5.366 124.957 119.914 -0.538 0.000 2.398 158 V HA 0.841 4.961 4.120 -0.001 0.000 0.286 158 V C -0.398 175.434 176.094 -0.436 0.000 1.026 158 V CA -0.535 61.542 62.300 -0.373 0.000 0.868 158 V CB 1.123 32.804 31.823 -0.237 0.000 0.982 158 V HN 0.931 nan 8.190 nan 0.000 0.443 159 A N 4.762 127.387 122.820 -0.326 0.000 2.381 159 A HA 0.752 5.071 4.320 -0.001 0.000 0.299 159 A C 0.111 177.519 177.584 -0.293 0.000 1.049 159 A CA -0.559 51.238 52.037 -0.400 0.000 0.715 159 A CB 1.083 19.639 19.000 -0.741 0.000 1.222 159 A HN 0.782 nan 8.150 nan 0.000 0.428 160 K N 0.401 120.692 120.400 -0.182 0.000 1.699 160 K HA -0.213 4.107 4.320 -0.001 0.000 0.127 160 K C -0.563 175.988 176.600 -0.081 0.000 1.157 160 K CA 1.934 58.169 56.287 -0.087 0.000 0.341 160 K CB -0.843 31.615 32.500 -0.070 0.000 0.645 160 K HN 0.717 nan 8.250 nan 0.000 0.848 161 D N 1.325 121.679 120.400 -0.077 0.000 2.463 161 D HA 0.194 4.833 4.640 -0.001 0.000 0.224 161 D C -0.618 175.621 176.300 -0.101 0.000 1.174 161 D CA 0.359 54.315 54.000 -0.074 0.000 0.829 161 D CB 0.572 41.340 40.800 -0.054 0.000 0.993 161 D HN 0.211 nan 8.370 nan 0.000 0.497 162 T N -0.231 114.240 114.554 -0.139 0.000 2.887 162 T HA 0.505 4.855 4.350 -0.001 0.000 0.288 162 T C -0.168 174.417 174.700 -0.191 0.000 1.021 162 T CA -0.580 61.410 62.100 -0.185 0.000 1.000 162 T CB 2.749 71.481 68.868 -0.226 0.000 1.034 162 T HN -0.314 nan 8.240 nan 0.000 0.467 163 V N 3.791 123.608 119.914 -0.160 0.000 2.409 163 V HA 0.459 4.579 4.120 -0.001 0.000 0.291 163 V C -0.412 175.577 176.094 -0.175 0.000 1.020 163 V CA -0.813 61.423 62.300 -0.106 0.000 0.848 163 V CB 1.337 33.193 31.823 0.055 0.000 0.990 163 V HN 0.694 nan 8.190 nan 0.000 0.430 164 L N 5.556 126.606 121.223 -0.288 0.000 2.295 164 L HA 0.728 5.067 4.340 -0.001 0.000 0.285 164 L C -0.376 176.372 176.870 -0.203 0.000 1.035 164 L CA -0.293 54.280 54.840 -0.445 0.000 0.806 164 L CB 1.548 43.054 42.059 -0.922 0.000 1.214 164 L HN 0.619 nan 8.230 nan 0.000 0.426 165 M N 2.431 121.997 119.600 -0.057 0.000 2.322 165 M HA 0.651 5.131 4.480 -0.001 0.000 0.286 165 M C -0.800 175.557 176.300 0.095 0.000 1.111 165 M CA -0.138 55.220 55.300 0.097 0.000 0.941 165 M CB 2.267 34.963 32.600 0.161 0.000 1.671 165 M HN 0.450 nan 8.290 nan 0.000 0.470 166 G N 2.964 111.843 108.800 0.132 0.000 2.566 166 G HA2 0.633 4.592 3.960 -0.001 0.000 0.311 166 G HA3 0.633 4.592 3.960 -0.001 0.000 0.311 166 G C -1.072 173.908 174.900 0.132 0.000 1.322 166 G CA -0.564 44.596 45.100 0.100 0.000 0.969 166 G HN 0.928 nan 8.290 nan 0.000 0.490 167 c N 0.676 119.351 118.600 0.124 0.000 2.534 167 c HA 0.689 5.259 4.570 -0.001 0.000 0.385 167 c C 1.087 175.281 174.090 0.172 0.000 1.264 167 c CA -0.320 56.089 56.329 0.133 0.000 2.342 167 c CB 0.821 43.399 42.510 0.112 0.000 2.564 167 c HN 0.684 nan 8.230 nan 0.000 0.603 168 S N -0.136 115.646 115.700 0.136 0.000 2.690 168 S HA 0.774 5.243 4.470 -0.001 0.000 0.291 168 S C 0.718 175.353 174.600 0.058 0.000 1.138 168 S CA 0.398 58.659 58.200 0.102 0.000 1.013 168 S CB 1.530 64.727 63.200 -0.005 0.000 1.053 168 S HN 1.335 nan 8.310 nan 0.000 0.539 169 G N -0.336 108.485 108.800 0.035 0.000 2.407 169 G HA2 0.051 4.010 3.960 -0.001 0.000 0.210 169 G HA3 0.051 4.010 3.960 -0.001 0.000 0.210 169 G C 0.631 175.593 174.900 0.104 0.000 1.015 169 G CA 0.239 45.357 45.100 0.030 0.000 0.807 169 G HN 0.832 nan 8.290 nan 0.000 0.539 170 A N 0.300 123.224 122.820 0.173 0.000 2.019 170 A HA 0.148 4.468 4.320 -0.001 0.000 0.219 170 A C 1.860 179.617 177.584 0.289 0.000 1.164 170 A CA 2.210 54.405 52.037 0.263 0.000 0.644 170 A CB -0.183 19.019 19.000 0.336 0.000 0.805 170 A HN 0.382 nan 8.150 nan 0.000 0.449 171 E N -1.005 119.337 120.200 0.238 0.000 2.478 171 E HA 0.045 4.395 4.350 -0.001 0.000 0.198 171 E C 0.550 177.257 176.600 0.179 0.000 1.046 171 E CA 0.498 57.035 56.400 0.228 0.000 0.870 171 E CB -0.058 29.769 29.700 0.211 0.000 0.818 171 E HN 0.566 nan 8.360 nan 0.000 0.527 172 L N -1.661 119.631 121.223 0.115 0.000 3.122 172 L HA 0.366 4.706 4.340 -0.001 0.000 0.274 172 L C 1.122 178.147 176.870 0.259 0.000 1.222 172 L CA 0.193 55.071 54.840 0.064 0.000 1.028 172 L CB 0.832 42.762 42.059 -0.215 0.000 1.386 172 L HN 0.101 nan 8.230 nan 0.000 0.578 173 G N -0.199 108.818 108.800 0.362 0.000 2.153 173 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.252 173 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.252 173 G C 0.307 175.284 174.900 0.128 0.000 0.994 173 G CA 0.179 45.457 45.100 0.296 0.000 0.698 173 G HN 0.129 nan 8.290 nan 0.000 0.521 174 V N 0.918 120.924 119.914 0.153 0.000 2.529 174 V HA 0.227 4.347 4.120 -0.001 0.000 0.292 174 V C 1.338 177.526 176.094 0.157 0.000 1.028 174 V CA 0.131 62.508 62.300 0.129 0.000 1.074 174 V CB 1.164 33.062 31.823 0.124 0.000 0.958 174 V HN 0.521 nan 8.190 nan 0.000 0.481 175 R N 4.013 124.600 120.500 0.145 0.000 2.296 175 R HA 0.388 4.728 4.340 -0.001 0.000 0.323 175 R C 0.561 177.039 176.300 0.297 0.000 1.067 175 R CA -0.061 56.163 56.100 0.206 0.000 0.946 175 R CB 0.386 30.788 30.300 0.170 0.000 0.991 175 R HN 0.911 nan 8.270 nan 0.000 0.448 176 G N 2.203 111.186 108.800 0.306 0.000 2.544 176 G HA2 0.462 4.421 3.960 -0.001 0.000 0.242 176 G HA3 0.462 4.421 3.960 -0.001 0.000 0.242 176 G C -0.997 174.041 174.900 0.230 0.000 1.247 176 G CA 0.053 45.319 45.100 0.277 0.000 0.840 176 G HN 0.814 nan 8.290 nan 0.000 0.578 177 A N 0.298 123.157 122.820 0.065 0.000 2.594 177 A HA 0.556 4.875 4.320 -0.001 0.000 0.296 177 A C -1.070 176.422 177.584 -0.154 0.000 1.056 177 A CA -0.412 51.523 52.037 -0.170 0.000 0.693 177 A CB 1.567 20.167 19.000 -0.668 0.000 1.278 177 A HN 1.812 nan 8.150 nan 0.000 0.408 178 V N 2.027 121.826 119.914 -0.192 0.000 2.407 178 V HA 0.543 4.663 4.120 -0.001 0.000 0.278 178 V C -0.531 175.411 176.094 -0.252 0.000 1.037 178 V CA -0.490 61.691 62.300 -0.198 0.000 0.900 178 V CB 0.909 32.569 31.823 -0.272 0.000 0.983 178 V HN 0.883 nan 8.190 nan 0.000 0.459 179 N N 5.287 123.800 118.700 -0.311 0.000 2.399 179 N HA 0.771 5.511 4.740 -0.001 0.000 0.295 179 N C -0.715 174.298 175.510 -0.828 0.000 1.048 179 N CA -0.236 52.485 53.050 -0.548 0.000 0.886 179 N CB 1.907 40.170 38.487 -0.372 0.000 1.185 179 N HN 0.905 nan 8.380 nan 0.000 0.487 180 A N 1.905 123.926 122.820 -1.332 0.000 2.303 180 A HA 0.742 5.062 4.320 -0.001 0.000 0.320 180 A C -1.292 175.548 177.584 -1.239 0.000 1.192 180 A CA -0.503 50.721 52.037 -1.354 0.000 0.821 180 A CB 0.119 17.789 19.000 -2.217 0.000 1.188 180 A HN 0.595 nan 8.150 nan 0.000 0.492 181 F N 0.296 119.933 119.950 -0.522 0.000 2.546 181 F HA 0.380 4.907 4.527 -0.001 0.000 0.320 181 F C 0.224 175.793 175.800 -0.386 0.000 1.076 181 F CA -0.616 57.124 58.000 -0.434 0.000 0.928 181 F CB 1.892 40.666 39.000 -0.376 0.000 1.189 181 F HN 0.673 nan 8.300 nan 0.000 0.465 182 D N 1.659 121.929 120.400 -0.218 0.000 2.383 182 D HA 0.089 4.728 4.640 -0.001 0.000 0.252 182 D C 1.006 177.189 176.300 -0.195 0.000 1.166 182 D CA -0.065 53.805 54.000 -0.218 0.000 0.879 182 D CB 1.001 41.657 40.800 -0.240 0.000 1.164 182 D HN 0.513 nan 8.370 nan 0.000 0.462 183 L N 4.755 125.939 121.223 -0.065 0.000 2.079 183 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 183 L C 1.925 178.915 176.870 0.199 0.000 1.081 183 L CA 1.818 56.707 54.840 0.082 0.000 0.752 183 L CB -0.424 41.637 42.059 0.004 0.000 0.896 183 L HN 0.561 nan 8.230 nan 0.000 0.433 184 K N -1.792 118.632 120.400 0.040 0.000 2.166 184 K HA -0.052 4.267 4.320 -0.001 0.000 0.201 184 K C 1.654 178.246 176.600 -0.015 0.000 1.052 184 K CA 1.403 57.736 56.287 0.077 0.000 0.969 184 K CB 0.068 32.566 32.500 -0.004 0.000 0.761 184 K HN 0.548 nan 8.250 nan 0.000 0.459 185 T N -4.615 109.735 114.554 -0.340 0.000 2.971 185 T HA 0.245 4.594 4.350 -0.001 0.000 0.252 185 T C 1.256 175.268 174.700 -1.147 0.000 1.022 185 T CA 0.520 62.304 62.100 -0.526 0.000 0.980 185 T CB 0.759 69.447 68.868 -0.299 0.000 1.044 185 T HN 0.305 nan 8.240 nan 0.000 0.501 186 G N 1.536 109.383 108.800 -1.588 0.000 2.179 186 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 186 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 186 G C -0.157 174.340 174.900 -0.671 0.000 0.977 186 G CA 0.273 44.245 45.100 -1.879 0.000 0.641 186 G HN 0.891 nan 8.290 nan 0.000 0.533 187 E N 0.117 120.050 120.200 -0.446 0.000 2.384 187 E HA 0.384 4.734 4.350 -0.001 0.000 0.266 187 E C 0.549 177.046 176.600 -0.172 0.000 1.012 187 E CA -0.840 55.423 56.400 -0.229 0.000 0.901 187 E CB 0.347 29.923 29.700 -0.207 0.000 0.967 187 E HN 0.360 nan 8.360 nan 0.000 0.435 188 L N 5.001 126.132 121.223 -0.155 0.000 2.477 188 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 188 L C 0.547 177.201 176.870 -0.361 0.000 1.157 188 L CA 0.474 55.089 54.840 -0.375 0.000 0.889 188 L CB 0.693 42.578 42.059 -0.290 0.000 1.158 188 L HN 0.573 nan 8.230 nan 0.000 0.473 189 K N 5.464 125.546 120.400 -0.530 0.000 2.063 189 K HA 0.252 4.572 4.320 -0.001 0.000 0.204 189 K C -0.680 175.792 176.600 -0.215 0.000 1.039 189 K CA 1.531 57.583 56.287 -0.391 0.000 0.957 189 K CB 0.159 32.297 32.500 -0.604 0.000 0.764 189 K HN 0.763 nan 8.250 nan 0.000 0.447 190 W N -1.428 119.699 121.300 -0.289 0.000 2.937 190 W HA 0.485 5.144 4.660 -0.001 0.000 0.360 190 W C -1.421 174.910 176.519 -0.312 0.000 1.215 190 W CA -0.886 56.316 57.345 -0.239 0.000 1.183 190 W CB 0.677 30.033 29.460 -0.173 0.000 1.458 190 W HN -0.220 nan 8.180 nan 0.000 0.574 191 R N 1.059 121.661 120.500 0.170 0.000 2.564 191 R HA 0.648 4.987 4.340 -0.001 0.000 0.284 191 R C -1.563 174.732 176.300 -0.007 0.000 1.031 191 R CA -0.398 55.656 56.100 -0.077 0.000 0.904 191 R CB 2.053 32.185 30.300 -0.279 0.000 1.199 191 R HN 0.668 nan 8.270 nan 0.000 0.443 192 A N 5.074 127.851 122.820 -0.073 0.000 2.323 192 A HA 0.502 4.822 4.320 -0.001 0.000 0.305 192 A C -1.078 176.372 177.584 -0.223 0.000 1.275 192 A CA -0.564 51.404 52.037 -0.114 0.000 0.804 192 A CB 0.214 19.152 19.000 -0.103 0.000 1.152 192 A HN 0.584 nan 8.150 nan 0.000 0.487 193 F N 1.284 121.221 119.950 -0.022 0.000 2.406 193 F HA 0.415 4.942 4.527 -0.001 0.000 0.327 193 F C 1.586 177.417 175.800 0.052 0.000 1.153 193 F CA 0.761 58.782 58.000 0.035 0.000 1.218 193 F CB 1.277 40.318 39.000 0.068 0.000 1.215 193 F HN 0.616 nan 8.300 nan 0.000 0.570 194 A N 0.182 123.233 122.820 0.385 0.000 2.081 194 A HA 0.175 4.495 4.320 -0.001 0.000 0.214 194 A C 0.737 178.638 177.584 0.528 0.000 1.158 194 A CA 1.085 53.396 52.037 0.456 0.000 0.724 194 A CB -0.565 18.719 19.000 0.474 0.000 0.826 194 A HN 0.721 nan 8.150 nan 0.000 0.463 195 T N -5.074 109.726 114.554 0.410 0.000 2.865 195 T HA 0.668 5.018 4.350 -0.001 0.000 0.294 195 T C 0.166 174.904 174.700 0.064 0.000 1.119 195 T CA 0.075 62.352 62.100 0.296 0.000 1.007 195 T CB 1.481 70.464 68.868 0.191 0.000 1.225 195 T HN 1.951 nan 8.240 nan 0.000 0.515 196 G N 1.117 109.732 108.800 -0.308 0.000 2.447 196 G HA2 0.247 4.206 3.960 -0.001 0.000 0.220 196 G HA3 0.247 4.206 3.960 -0.001 0.000 0.220 196 G C -0.088 174.500 174.900 -0.520 0.000 1.261 196 G CA -0.104 44.475 45.100 -0.869 0.000 1.000 196 G HN 2.045 nan 8.290 nan 0.000 0.515 197 S N -0.036 115.383 115.700 -0.468 0.000 2.584 197 S HA 0.374 4.843 4.470 -0.001 0.000 0.270 197 S C 0.955 175.505 174.600 -0.083 0.000 1.346 197 S CA 0.879 58.943 58.200 -0.227 0.000 1.018 197 S CB 1.259 64.352 63.200 -0.178 0.000 0.899 197 S HN 0.580 nan 8.310 nan 0.000 0.542 198 D N 0.997 121.386 120.400 -0.017 0.000 2.149 198 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 198 D C 1.325 177.607 176.300 -0.031 0.000 0.990 198 D CA 1.349 55.361 54.000 0.020 0.000 0.839 198 D CB -0.342 40.510 40.800 0.086 0.000 0.948 198 D HN 0.632 nan 8.370 nan 0.000 0.460 199 D N -0.032 120.344 120.400 -0.040 0.000 2.144 199 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 199 D C 2.175 178.469 176.300 -0.011 0.000 0.978 199 D CA 1.272 55.248 54.000 -0.040 0.000 0.833 199 D CB -0.134 40.644 40.800 -0.037 0.000 0.961 199 D HN 0.261 nan 8.370 nan 0.000 0.470 200 S N 0.096 115.801 115.700 0.007 0.000 2.414 200 S HA -0.054 4.416 4.470 -0.001 0.000 0.227 200 S C 2.108 176.816 174.600 0.180 0.000 1.022 200 S CA 0.412 58.684 58.200 0.121 0.000 0.958 200 S CB -0.336 62.868 63.200 0.007 0.000 0.797 200 S HN 0.051 nan 8.310 nan 0.000 0.493 201 V N 1.414 121.360 119.914 0.053 0.000 3.129 201 V HA 0.202 4.322 4.120 -0.001 0.000 0.259 201 V C 0.670 176.648 176.094 -0.193 0.000 1.116 201 V CA 0.412 62.698 62.300 -0.023 0.000 1.127 201 V CB -1.332 30.494 31.823 0.005 0.000 0.742 201 V HN 0.539 nan 8.190 nan 0.000 0.474 202 R N 0.195 120.601 120.500 -0.157 0.000 2.983 202 R HA -0.143 4.197 4.340 -0.001 0.000 0.272 202 R C -0.813 175.310 176.300 -0.295 0.000 0.926 202 R CA 0.114 56.080 56.100 -0.224 0.000 0.667 202 R CB -1.634 28.493 30.300 -0.289 0.000 1.540 202 R HN 0.386 nan 8.270 nan 0.000 0.467 203 L N 1.447 122.524 121.223 -0.245 0.000 2.295 203 L HA 0.622 4.961 4.340 -0.001 0.000 0.285 203 L C 1.146 177.985 176.870 -0.052 0.000 1.035 203 L CA -0.665 53.997 54.840 -0.296 0.000 0.806 203 L CB 1.655 43.495 42.059 -0.365 0.000 1.214 203 L HN 0.469 nan 8.230 nan 0.000 0.426 204 A N 3.025 125.855 122.820 0.017 0.000 2.346 204 A HA 0.229 4.549 4.320 -0.001 0.000 0.252 204 A C 1.063 178.786 177.584 0.232 0.000 1.089 204 A CA -0.304 51.784 52.037 0.086 0.000 0.797 204 A CB 0.384 19.435 19.000 0.084 0.000 1.047 204 A HN 0.754 nan 8.150 nan 0.000 0.494 205 K N 0.519 121.008 120.400 0.149 0.000 2.209 205 K HA -0.108 4.212 4.320 -0.001 0.000 0.204 205 K C 0.340 177.122 176.600 0.303 0.000 1.048 205 K CA 1.622 58.012 56.287 0.172 0.000 0.940 205 K CB -0.173 32.361 32.500 0.057 0.000 0.729 205 K HN 0.859 nan 8.250 nan 0.000 0.451 206 D N -0.842 119.699 120.400 0.236 0.000 2.525 206 D HA -0.043 4.596 4.640 -0.001 0.000 0.229 206 D C 0.045 176.455 176.300 0.183 0.000 1.202 206 D CA -0.767 53.347 54.000 0.191 0.000 0.828 206 D CB -0.959 39.904 40.800 0.105 0.000 1.008 206 D HN -0.098 nan 8.370 nan 0.000 0.493 207 F N 2.616 122.614 119.950 0.079 0.000 2.593 207 F HA 0.069 4.595 4.527 -0.001 0.000 0.393 207 F C 0.702 176.429 175.800 -0.121 0.000 1.037 207 F CA 0.010 57.980 58.000 -0.049 0.000 1.195 207 F CB -0.000 38.920 39.000 -0.133 0.000 1.034 207 F HN -0.059 nan 8.300 nan 0.000 0.552 208 N N 2.435 120.768 118.700 -0.611 0.000 2.725 208 N HA -0.262 4.478 4.740 -0.001 0.000 0.249 208 N C 1.305 176.621 175.510 -0.323 0.000 1.103 208 N CA 1.107 53.819 53.050 -0.564 0.000 0.707 208 N CB -1.366 36.619 38.487 -0.837 0.000 1.043 208 N HN 0.727 nan 8.380 nan 0.000 0.553 209 S N -1.683 113.912 115.700 -0.175 0.000 2.419 209 S HA 0.009 4.478 4.470 -0.001 0.000 0.233 209 S C 1.928 176.449 174.600 -0.132 0.000 1.016 209 S CA 0.847 58.986 58.200 -0.102 0.000 0.974 209 S CB -0.020 63.163 63.200 -0.029 0.000 0.786 209 S HN 0.511 nan 8.310 nan 0.000 0.492 210 A N 1.850 124.562 122.820 -0.180 0.000 2.072 210 A HA 0.205 4.525 4.320 -0.001 0.000 0.216 210 A C 0.976 178.401 177.584 -0.265 0.000 1.156 210 A CA 0.390 52.307 52.037 -0.200 0.000 0.701 210 A CB -0.098 18.771 19.000 -0.218 0.000 0.816 210 A HN 0.537 nan 8.150 nan 0.000 0.458 211 N N -0.641 117.820 118.700 -0.399 0.000 2.752 211 N HA 0.205 4.944 4.740 -0.001 0.000 0.260 211 N C -2.625 172.600 175.510 -0.475 0.000 1.562 211 N CA -0.893 51.816 53.050 -0.567 0.000 0.788 211 N CB 1.323 38.898 38.487 -1.519 0.000 1.192 211 N HN 0.011 nan 8.380 nan 0.000 0.503 212 P HA -0.155 nan 4.420 nan 0.000 0.219 212 P C 1.323 178.622 177.300 -0.002 0.000 1.146 212 P CA 1.242 64.293 63.100 -0.082 0.000 0.808 212 P CB 0.014 31.702 31.700 -0.020 0.000 0.779 213 H N -2.723 116.288 119.070 -0.099 0.000 2.546 213 H HA -0.044 4.511 4.556 -0.001 0.000 0.277 213 H C 1.510 176.934 175.328 0.159 0.000 1.004 213 H CA 0.722 56.778 56.048 0.012 0.000 1.231 213 H CB -1.469 28.298 29.762 0.009 0.000 1.382 213 H HN 0.337 nan 8.280 nan 0.000 0.580 214 Y N 1.641 121.713 120.300 -0.380 0.000 2.439 214 Y HA 0.119 4.669 4.550 -0.001 0.000 0.292 214 Y C 1.264 177.153 175.900 -0.018 0.000 1.130 214 Y CA 0.105 58.075 58.100 -0.217 0.000 1.254 214 Y CB 0.479 38.831 38.460 -0.179 0.000 1.000 214 Y HN 0.506 nan 8.280 nan 0.000 0.554 215 G N 0.345 109.240 108.800 0.159 0.000 2.674 215 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 215 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 215 G C -0.850 174.211 174.900 0.269 0.000 1.195 215 G CA -0.495 44.722 45.100 0.196 0.000 0.776 215 G HN 0.218 nan 8.290 nan 0.000 0.654 216 Q N -0.504 119.407 119.800 0.184 0.000 1.981 216 Q HA 0.548 4.888 4.340 -0.001 0.000 0.157 216 Q C 0.044 176.048 176.000 0.007 0.000 0.503 216 Q CA -0.112 55.676 55.803 -0.024 0.000 0.695 216 Q CB 0.636 29.133 28.738 -0.400 0.000 1.038 216 Q HN 0.501 nan 8.270 nan 0.000 0.388 217 F N -0.211 119.938 119.950 0.332 0.000 2.432 217 F HA 0.490 5.016 4.527 -0.001 0.000 0.329 217 F C 1.215 177.131 175.800 0.193 0.000 1.076 217 F CA 0.177 58.321 58.000 0.240 0.000 1.018 217 F CB 1.296 40.384 39.000 0.146 0.000 1.201 217 F HN 0.588 nan 8.300 nan 0.000 0.489 218 G N 1.064 110.080 108.800 0.361 0.000 2.189 218 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.267 218 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.267 218 G C 0.871 175.869 174.900 0.163 0.000 0.975 218 G CA 0.536 45.759 45.100 0.204 0.000 0.644 218 G HN 0.627 nan 8.290 nan 0.000 0.537 219 L N 0.619 121.976 121.223 0.224 0.000 2.395 219 L HA 0.177 4.517 4.340 -0.001 0.000 0.218 219 L C 2.864 179.766 176.870 0.054 0.000 1.130 219 L CA 0.959 55.846 54.840 0.078 0.000 0.826 219 L CB -0.436 41.587 42.059 -0.060 0.000 0.941 219 L HN 0.309 nan 8.230 nan 0.000 0.451 220 G N -0.234 108.684 108.800 0.197 0.000 2.509 220 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 220 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 220 G C 1.528 176.428 174.900 0.000 0.000 1.124 220 G CA 1.398 46.614 45.100 0.193 0.000 0.776 220 G HN 0.476 nan 8.290 nan 0.000 0.547 221 T N -2.961 111.561 114.554 -0.053 0.000 3.028 221 T HA 0.212 4.562 4.350 -0.001 0.000 0.250 221 T C 1.899 176.687 174.700 0.147 0.000 0.979 221 T CA 0.610 62.613 62.100 -0.163 0.000 1.004 221 T CB 0.004 68.649 68.868 -0.371 0.000 1.120 221 T HN 0.183 nan 8.240 nan 0.000 0.482 222 K N 2.129 122.591 120.400 0.103 0.000 2.209 222 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 222 K C 1.573 178.224 176.600 0.085 0.000 1.048 222 K CA 1.631 57.975 56.287 0.094 0.000 0.940 222 K CB -0.272 32.262 32.500 0.057 0.000 0.729 222 K HN 0.550 nan 8.250 nan 0.000 0.451 223 T N -1.974 112.623 114.554 0.072 0.000 3.312 223 T HA 0.164 4.514 4.350 -0.001 0.000 0.251 223 T C -0.526 174.041 174.700 -0.222 0.000 1.012 223 T CA -0.737 61.296 62.100 -0.112 0.000 0.925 223 T CB -0.385 68.316 68.868 -0.279 0.000 1.049 223 T HN 0.161 nan 8.240 nan 0.000 0.583 224 W N 0.179 121.514 121.300 0.057 0.000 3.062 224 W HA 0.571 5.230 4.660 -0.001 0.000 0.336 224 W C -0.523 176.067 176.519 0.120 0.000 1.224 224 W CA -1.090 56.330 57.345 0.124 0.000 1.159 224 W CB 1.449 31.057 29.460 0.247 0.000 1.454 224 W HN 0.013 nan 8.180 nan 0.000 0.569 225 E N 1.343 121.768 120.200 0.376 0.000 2.134 225 E HA 0.490 4.840 4.350 -0.001 0.000 0.278 225 E C 0.740 177.482 176.600 0.236 0.000 0.959 225 E CA 0.503 57.044 56.400 0.236 0.000 0.783 225 E CB 0.773 30.566 29.700 0.155 0.000 1.095 225 E HN 0.653 nan 8.360 nan 0.000 0.399 226 G N 4.759 113.679 108.800 0.201 0.000 2.547 226 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.271 226 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.271 226 G C 0.127 175.119 174.900 0.153 0.000 1.209 226 G CA 0.181 45.370 45.100 0.149 0.000 0.959 226 G HN 0.717 nan 8.290 nan 0.000 0.563 227 D N 1.503 121.868 120.400 -0.058 0.000 2.395 227 D HA 0.409 5.049 4.640 -0.001 0.000 0.226 227 D C 2.080 177.978 176.300 -0.670 0.000 1.146 227 D CA 0.876 54.603 54.000 -0.457 0.000 0.830 227 D CB -0.041 40.495 40.800 -0.440 0.000 0.958 227 D HN 0.755 nan 8.370 nan 0.000 0.501 228 A N 1.116 123.778 122.820 -0.264 0.000 2.076 228 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 228 A C 1.962 179.242 177.584 -0.506 0.000 1.160 228 A CA 0.564 52.498 52.037 -0.173 0.000 0.653 228 A CB -0.945 18.199 19.000 0.240 0.000 0.801 228 A HN 0.542 nan 8.150 nan 0.000 0.455 229 W N 0.155 121.007 121.300 -0.746 0.000 2.465 229 W HA -0.046 4.614 4.660 -0.001 0.000 0.268 229 W C 1.081 177.193 176.519 -0.679 0.000 1.242 229 W CA 0.921 57.453 57.345 -1.356 0.000 1.248 229 W CB -0.678 27.967 29.460 -1.358 0.000 1.118 229 W HN 0.273 nan 8.180 nan 0.000 0.587 230 K N 1.666 121.388 120.400 -1.130 0.000 2.209 230 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 230 K C 1.564 177.874 176.600 -0.483 0.000 1.048 230 K CA 1.774 57.544 56.287 -0.862 0.000 0.940 230 K CB -0.260 31.648 32.500 -0.987 0.000 0.729 230 K HN 0.397 nan 8.250 nan 0.000 0.451 231 I N -3.897 116.383 120.570 -0.484 0.000 3.424 231 I HA 0.320 4.490 4.170 -0.001 0.000 0.339 231 I C 0.810 176.849 176.117 -0.131 0.000 1.549 231 I CA -0.483 60.582 61.300 -0.392 0.000 1.049 231 I CB 0.806 38.305 38.000 -0.836 0.000 1.439 231 I HN -0.163 nan 8.210 nan 0.000 0.500 232 G N 0.759 109.465 108.800 -0.156 0.000 2.920 232 G HA2 0.443 4.403 3.960 -0.001 0.000 0.208 232 G HA3 0.443 4.403 3.960 -0.001 0.000 0.208 232 G C 0.920 176.002 174.900 0.303 0.000 1.159 232 G CA 0.434 45.530 45.100 -0.008 0.000 0.784 232 G HN 0.840 nan 8.290 nan 0.000 0.535 233 G N -0.331 108.620 108.800 0.252 0.000 2.539 233 G HA2 0.287 4.247 3.960 -0.001 0.000 0.256 233 G HA3 0.287 4.247 3.960 -0.001 0.000 0.256 233 G C 1.044 176.152 174.900 0.347 0.000 1.233 233 G CA 0.919 46.208 45.100 0.315 0.000 0.936 233 G HN 1.913 nan 8.290 nan 0.000 0.571 234 G N -2.154 106.872 108.800 0.376 0.000 2.136 234 G HA2 0.181 4.140 3.960 -0.001 0.000 0.242 234 G HA3 0.181 4.140 3.960 -0.001 0.000 0.242 234 G C 0.876 176.002 174.900 0.377 0.000 0.989 234 G CA 1.463 46.798 45.100 0.393 0.000 0.682 234 G HN 2.756 nan 8.290 nan 0.000 0.522 235 T N -0.177 114.602 114.554 0.376 0.000 2.926 235 T HA 0.437 4.786 4.350 -0.001 0.000 0.307 235 T C 0.305 175.238 174.700 0.389 0.000 1.059 235 T CA 0.158 62.482 62.100 0.373 0.000 1.122 235 T CB 1.337 70.444 68.868 0.398 0.000 0.972 235 T HN 0.862 nan 8.240 nan 0.000 0.545 236 N N 3.107 121.975 118.700 0.281 0.000 2.511 236 N HA 0.141 4.881 4.740 -0.001 0.000 0.249 236 N C -0.073 175.479 175.510 0.069 0.000 0.971 236 N CA -1.053 52.068 53.050 0.118 0.000 0.938 236 N CB 1.067 39.647 38.487 0.156 0.000 1.131 236 N HN 1.053 nan 8.380 nan 0.000 0.505 237 W N 1.772 123.073 121.300 0.002 0.000 2.467 237 W HA 0.449 5.109 4.660 -0.001 0.000 0.369 237 W C -0.266 176.133 176.519 -0.200 0.000 0.938 237 W CA -0.730 56.578 57.345 -0.062 0.000 1.845 237 W CB -0.581 28.887 29.460 0.014 0.000 1.167 237 W HN 0.388 nan 8.180 nan 0.000 0.558 238 G N 1.479 109.885 108.800 -0.656 0.000 3.329 238 G HA2 0.424 4.384 3.960 -0.001 0.000 0.180 238 G HA3 0.424 4.384 3.960 -0.001 0.000 0.180 238 G C -1.433 172.938 174.900 -0.882 0.000 1.640 238 G CA -0.303 44.332 45.100 -0.776 0.000 1.018 238 G HN 0.110 nan 8.290 nan 0.000 0.581 239 W N -1.751 119.440 121.300 -0.181 0.000 2.799 239 W HA 0.714 5.373 4.660 -0.001 0.000 0.349 239 W C -1.198 175.185 176.519 -0.226 0.000 1.100 239 W CA -0.838 56.450 57.345 -0.095 0.000 1.174 239 W CB 1.114 30.614 29.460 0.067 0.000 1.427 239 W HN 0.321 nan 8.180 nan 0.000 0.547 240 Y N 0.654 121.050 120.300 0.160 0.000 2.621 240 Y HA 0.833 5.382 4.550 -0.001 0.000 0.334 240 Y C 0.325 176.144 175.900 -0.135 0.000 1.074 240 Y CA -1.476 56.528 58.100 -0.160 0.000 1.149 240 Y CB 1.746 39.674 38.460 -0.887 0.000 1.302 240 Y HN 0.476 nan 8.280 nan 0.000 0.501 241 A N 0.732 123.660 122.820 0.180 0.000 2.572 241 A HA 0.728 5.047 4.320 -0.001 0.000 0.295 241 A C -2.514 175.455 177.584 0.641 0.000 1.072 241 A CA -0.653 51.632 52.037 0.414 0.000 0.691 241 A CB 1.595 20.814 19.000 0.365 0.000 1.291 241 A HN 0.655 nan 8.150 nan 0.000 0.404 242 Y N 1.022 121.706 120.300 0.640 0.000 2.479 242 Y HA 0.573 5.122 4.550 -0.001 0.000 0.338 242 Y C -1.694 174.541 175.900 0.560 0.000 1.055 242 Y CA -1.163 57.292 58.100 0.592 0.000 1.023 242 Y CB 2.013 40.849 38.460 0.628 0.000 1.287 242 Y HN 0.657 nan 8.280 nan 0.000 0.447 243 D N 7.894 128.233 120.400 -0.101 0.000 2.441 243 D HA 0.381 5.021 4.640 -0.001 0.000 0.231 243 D C -2.266 173.660 176.300 -0.623 0.000 1.073 243 D CA -2.484 51.464 54.000 -0.087 0.000 0.850 243 D CB 2.335 43.221 40.800 0.143 0.000 1.062 243 D HN 0.335 nan 8.370 nan 0.000 0.524 244 P HA -0.140 nan 4.420 nan 0.000 0.217 244 P C 1.195 178.395 177.300 -0.167 0.000 1.148 244 P CA 1.170 63.975 63.100 -0.492 0.000 0.828 244 P CB 0.409 31.965 31.700 -0.239 0.000 0.783 245 K N -0.337 120.021 120.400 -0.071 0.000 2.103 245 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 245 K C 1.732 178.337 176.600 0.008 0.000 1.052 245 K CA 0.978 57.264 56.287 -0.001 0.000 0.945 245 K CB -0.340 32.184 32.500 0.039 0.000 0.722 245 K HN 0.103 nan 8.250 nan 0.000 0.443 246 L N 0.128 121.353 121.223 0.002 0.000 2.477 246 L HA 0.071 4.410 4.340 -0.001 0.000 0.220 246 L C 0.437 177.324 176.870 0.028 0.000 1.106 246 L CA -0.000 54.860 54.840 0.034 0.000 0.851 246 L CB -0.223 41.885 42.059 0.082 0.000 0.994 246 L HN 0.315 nan 8.230 nan 0.000 0.462 247 N N 0.587 119.281 118.700 -0.010 0.000 2.725 247 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 247 N C -0.743 174.886 175.510 0.198 0.000 1.103 247 N CA 0.561 53.690 53.050 0.131 0.000 0.707 247 N CB -1.207 37.370 38.487 0.151 0.000 1.043 247 N HN 0.248 nan 8.380 nan 0.000 0.553 248 L N 0.830 122.090 121.223 0.062 0.000 2.329 248 L HA 0.619 4.959 4.340 -0.001 0.000 0.279 248 L C 0.328 177.150 176.870 -0.080 0.000 1.014 248 L CA -1.237 53.530 54.840 -0.121 0.000 0.814 248 L CB 0.924 42.780 42.059 -0.338 0.000 1.257 248 L HN 0.166 nan 8.230 nan 0.000 0.424 249 F N 0.779 120.617 119.950 -0.185 0.000 2.507 249 F HA 0.765 5.291 4.527 -0.001 0.000 0.327 249 F C -1.276 174.309 175.800 -0.359 0.000 1.068 249 F CA -1.056 56.930 58.000 -0.023 0.000 0.965 249 F CB 0.924 40.018 39.000 0.157 0.000 1.192 249 F HN 0.154 nan 8.300 nan 0.000 0.476 250 Y N 1.665 122.173 120.300 0.347 0.000 2.499 250 Y HA 0.671 5.221 4.550 -0.001 0.000 0.347 250 Y C -0.785 175.332 175.900 0.362 0.000 0.987 250 Y CA -1.382 56.808 58.100 0.150 0.000 1.044 250 Y CB 1.858 40.337 38.460 0.031 0.000 1.245 250 Y HN 0.797 nan 8.280 nan 0.000 0.461 251 Y N -1.525 118.891 120.300 0.194 0.000 2.774 251 Y HA 0.792 5.342 4.550 -0.001 0.000 0.346 251 Y C -1.092 174.856 175.900 0.079 0.000 1.222 251 Y CA -1.881 56.258 58.100 0.066 0.000 1.088 251 Y CB 0.957 39.424 38.460 0.011 0.000 1.354 251 Y HN 0.796 nan 8.280 nan 0.000 0.455 252 G N 1.107 109.871 108.800 -0.061 0.000 2.461 252 G HA2 0.537 4.496 3.960 -0.001 0.000 0.323 252 G HA3 0.537 4.496 3.960 -0.001 0.000 0.323 252 G C -1.136 173.838 174.900 0.123 0.000 1.229 252 G CA -0.717 44.320 45.100 -0.104 0.000 0.941 252 G HN 1.006 nan 8.290 nan 0.000 0.477 253 S N 1.069 116.906 115.700 0.228 0.000 2.610 253 S HA 0.722 5.192 4.470 -0.001 0.000 0.273 253 S C 0.933 175.691 174.600 0.262 0.000 1.274 253 S CA -0.108 58.319 58.200 0.377 0.000 1.023 253 S CB 1.704 65.265 63.200 0.602 0.000 0.962 253 S HN 0.935 nan 8.310 nan 0.000 0.523 254 G N 1.446 110.425 108.800 0.297 0.000 2.489 254 G HA2 0.261 4.221 3.960 -0.001 0.000 0.271 254 G HA3 0.261 4.221 3.960 -0.001 0.000 0.271 254 G C 0.098 175.191 174.900 0.320 0.000 1.427 254 G CA -0.938 44.355 45.100 0.322 0.000 1.057 254 G HN 0.937 nan 8.290 nan 0.000 0.532 255 N N 0.936 119.839 118.700 0.338 0.000 2.503 255 N HA 0.232 4.972 4.740 -0.001 0.000 0.267 255 N C -2.704 172.979 175.510 0.288 0.000 1.214 255 N CA -1.031 52.175 53.050 0.261 0.000 0.959 255 N CB 1.559 40.164 38.487 0.196 0.000 1.142 255 N HN 0.183 nan 8.380 nan 0.000 0.455 256 P HA 0.257 nan 4.420 nan 0.000 0.279 256 P C -1.160 176.329 177.300 0.316 0.000 1.252 256 P CA -0.461 62.845 63.100 0.344 0.000 0.811 256 P CB 1.033 32.890 31.700 0.262 0.000 1.035 257 A N 2.461 125.507 122.820 0.376 0.000 2.355 257 A HA 0.772 5.091 4.320 -0.001 0.000 0.324 257 A C -2.401 175.337 177.584 0.258 0.000 1.117 257 A CA -1.929 50.300 52.037 0.319 0.000 0.785 257 A CB 0.847 20.096 19.000 0.414 0.000 1.254 257 A HN 0.402 nan 8.150 nan 0.000 0.453 258 P HA 0.191 nan 4.420 nan 0.000 0.306 258 P C -0.025 177.326 177.300 0.084 0.000 1.309 258 P CA -0.373 62.518 63.100 -0.350 0.000 0.759 258 P CB 0.521 31.528 31.700 -1.156 0.000 1.314 259 W N -1.203 119.977 121.300 -0.200 0.000 2.467 259 W HA 0.033 4.692 4.660 -0.001 0.000 0.275 259 W C 1.141 177.684 176.519 0.040 0.000 1.239 259 W CA 0.469 57.815 57.345 0.001 0.000 1.266 259 W CB -1.687 27.749 29.460 -0.040 0.000 1.112 259 W HN 0.268 nan 8.180 nan 0.000 0.576 260 N N 2.149 120.894 118.700 0.075 0.000 2.406 260 N HA -0.072 4.668 4.740 -0.001 0.000 0.274 260 N C 1.168 176.686 175.510 0.014 0.000 1.249 260 N CA 0.580 53.645 53.050 0.026 0.000 0.951 260 N CB 0.784 39.201 38.487 -0.117 0.000 1.241 260 N HN 0.293 nan 8.380 nan 0.000 0.485 261 E N 1.892 122.087 120.200 -0.007 0.000 2.204 261 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 261 E C 0.974 177.608 176.600 0.057 0.000 0.989 261 E CA 1.542 57.878 56.400 -0.106 0.000 0.824 261 E CB -0.455 29.075 29.700 -0.283 0.000 0.756 261 E HN 0.477 nan 8.360 nan 0.000 0.477 262 T N 0.458 115.051 114.554 0.064 0.000 2.962 262 T HA 0.013 4.362 4.350 -0.001 0.000 0.270 262 T C 1.474 176.225 174.700 0.085 0.000 1.088 262 T CA 1.282 63.429 62.100 0.078 0.000 1.127 262 T CB -0.190 68.719 68.868 0.068 0.000 0.883 262 T HN 0.197 nan 8.240 nan 0.000 0.493 263 M N 1.218 120.866 119.600 0.081 0.000 2.618 263 M HA 0.112 4.592 4.480 -0.001 0.000 0.240 263 M C 0.546 176.936 176.300 0.150 0.000 1.123 263 M CA 0.612 55.975 55.300 0.106 0.000 1.060 263 M CB 0.202 32.857 32.600 0.092 0.000 1.535 263 M HN 0.182 nan 8.290 nan 0.000 0.507 264 R N -0.151 120.441 120.500 0.153 0.000 2.754 264 R HA 0.358 4.697 4.340 -0.001 0.000 0.255 264 R C -3.083 173.311 176.300 0.156 0.000 1.723 264 R CA -1.418 54.797 56.100 0.192 0.000 1.596 264 R CB -0.353 30.085 30.300 0.230 0.000 1.424 264 R HN -0.123 nan 8.270 nan 0.000 0.662 265 P HA 0.236 nan 4.420 nan 0.000 0.267 265 P C 0.296 177.522 177.300 -0.123 0.000 1.200 265 P CA 0.962 64.031 63.100 -0.053 0.000 0.772 265 P CB 1.147 32.820 31.700 -0.044 0.000 0.855 266 G N 2.098 110.730 108.800 -0.281 0.000 2.459 266 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.685 266 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.685 266 G C 0.043 174.765 174.900 -0.295 0.000 1.303 266 G CA -0.447 44.486 45.100 -0.277 0.000 0.907 266 G HN 0.350 nan 8.290 nan 0.000 0.632 267 D N 0.632 120.843 120.400 -0.315 0.000 2.310 267 D HA -0.009 4.631 4.640 -0.001 0.000 0.212 267 D C 1.438 177.484 176.300 -0.423 0.000 0.965 267 D CA 1.215 55.039 54.000 -0.294 0.000 0.879 267 D CB -0.102 40.518 40.800 -0.301 0.000 0.921 267 D HN 0.588 nan 8.370 nan 0.000 0.510 268 N N 0.635 118.874 118.700 -0.767 0.000 2.740 268 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 268 N C -0.470 174.805 175.510 -0.390 0.000 1.062 268 N CA 0.606 52.922 53.050 -1.224 0.000 0.704 268 N CB -1.390 36.493 38.487 -1.007 0.000 0.968 268 N HN 0.390 nan 8.380 nan 0.000 0.547 269 K N -0.648 119.550 120.400 -0.337 0.000 2.295 269 K HA 0.106 4.425 4.320 -0.001 0.000 0.270 269 K C 0.234 176.949 176.600 0.191 0.000 1.011 269 K CA 0.047 56.117 56.287 -0.363 0.000 0.953 269 K CB 0.423 32.188 32.500 -1.226 0.000 0.956 269 K HN 0.202 nan 8.250 nan 0.000 0.477 270 W N 2.390 123.931 121.300 0.401 0.000 1.948 270 W HA 0.093 4.752 4.660 -0.001 0.000 0.335 270 W C 0.308 177.011 176.519 0.306 0.000 0.753 270 W CA -0.524 56.990 57.345 0.281 0.000 2.601 270 W CB 0.117 29.803 29.460 0.378 0.000 2.143 270 W HN 0.524 nan 8.180 nan 0.000 0.636 271 T N -1.994 112.791 114.554 0.386 0.000 2.828 271 T HA 0.224 4.574 4.350 -0.001 0.000 0.290 271 T C 1.192 176.006 174.700 0.191 0.000 1.019 271 T CA -0.567 61.738 62.100 0.341 0.000 1.031 271 T CB 0.776 69.836 68.868 0.320 0.000 1.001 271 T HN 0.409 nan 8.240 nan 0.000 0.531 272 M N -1.270 118.437 119.600 0.178 0.000 2.140 272 M HA -0.158 4.322 4.480 -0.001 0.000 0.191 272 M C -0.935 175.328 176.300 -0.062 0.000 0.454 272 M CA 0.791 56.140 55.300 0.082 0.000 0.403 272 M CB -3.291 29.361 32.600 0.087 0.000 1.031 272 M HN 0.654 nan 8.290 nan 0.000 0.937 273 T N 1.793 116.288 114.554 -0.098 0.000 2.856 273 T HA 0.796 5.145 4.350 -0.001 0.000 0.283 273 T C 0.499 174.861 174.700 -0.563 0.000 1.008 273 T CA -0.664 61.198 62.100 -0.397 0.000 0.997 273 T CB 2.290 70.812 68.868 -0.577 0.000 0.992 273 T HN 0.419 nan 8.240 nan 0.000 0.454 274 I N 2.727 122.988 120.570 -0.514 0.000 2.325 274 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 274 I C -0.721 175.029 176.117 -0.611 0.000 1.019 274 I CA -0.467 60.579 61.300 -0.424 0.000 1.302 274 I CB 0.709 38.614 38.000 -0.157 0.000 1.401 274 I HN 0.535 nan 8.210 nan 0.000 0.485 275 W N 4.037 124.944 121.300 -0.654 0.000 2.627 275 W HA 0.638 5.298 4.660 -0.001 0.000 0.339 275 W C 0.346 176.222 176.519 -1.072 0.000 1.058 275 W CA -0.805 56.033 57.345 -0.844 0.000 1.223 275 W CB 1.838 30.765 29.460 -0.887 0.000 1.389 275 W HN 0.446 nan 8.180 nan 0.000 0.541 276 G N 2.465 110.574 108.800 -1.151 0.000 2.814 276 G HA2 0.644 4.604 3.960 -0.001 0.000 0.300 276 G HA3 0.644 4.604 3.960 -0.001 0.000 0.300 276 G C -0.913 173.472 174.900 -0.859 0.000 1.406 276 G CA -0.843 43.457 45.100 -1.333 0.000 1.041 276 G HN 0.396 nan 8.290 nan 0.000 0.532 277 R N 1.293 121.235 120.500 -0.930 0.000 2.711 277 R HA 0.313 4.652 4.340 -0.001 0.000 0.284 277 R C -1.059 174.888 176.300 -0.588 0.000 0.968 277 R CA -0.915 54.720 56.100 -0.775 0.000 0.924 277 R CB 2.370 32.088 30.300 -0.970 0.000 1.162 277 R HN 0.589 nan 8.270 nan 0.000 0.465 278 D N 1.620 121.838 120.400 -0.303 0.000 2.417 278 D HA -0.035 4.604 4.640 -0.001 0.000 0.250 278 D C 0.951 177.303 176.300 0.088 0.000 1.166 278 D CA -0.239 53.704 54.000 -0.095 0.000 0.881 278 D CB 0.920 41.661 40.800 -0.099 0.000 1.164 278 D HN 0.338 nan 8.370 nan 0.000 0.467 279 L N 3.987 125.393 121.223 0.306 0.000 2.083 279 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 279 L C 1.243 178.310 176.870 0.328 0.000 1.083 279 L CA 1.823 56.930 54.840 0.446 0.000 0.752 279 L CB -0.363 41.884 42.059 0.313 0.000 0.899 279 L HN 0.524 nan 8.230 nan 0.000 0.433 280 D N -1.098 119.412 120.400 0.182 0.000 2.097 280 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 280 D C 2.072 178.436 176.300 0.107 0.000 0.984 280 D CA 2.032 56.121 54.000 0.149 0.000 0.826 280 D CB -0.264 40.581 40.800 0.074 0.000 0.973 280 D HN 0.553 nan 8.370 nan 0.000 0.460 281 T N -4.187 110.285 114.554 -0.136 0.000 2.990 281 T HA 0.371 4.720 4.350 -0.001 0.000 0.250 281 T C 1.709 175.727 174.700 -1.137 0.000 1.041 281 T CA 0.739 62.575 62.100 -0.440 0.000 1.010 281 T CB 0.792 69.490 68.868 -0.284 0.000 1.003 281 T HN 0.208 nan 8.240 nan 0.000 0.499 282 G N 1.956 110.086 108.800 -1.116 0.000 2.184 282 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.264 282 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.264 282 G C 0.174 174.584 174.900 -0.817 0.000 0.975 282 G CA 0.265 44.409 45.100 -1.592 0.000 0.642 282 G HN 0.492 nan 8.290 nan 0.000 0.536 283 M N 1.246 120.511 119.600 -0.558 0.000 2.238 283 M HA 0.509 4.989 4.480 -0.001 0.000 0.350 283 M C 0.921 177.046 176.300 -0.292 0.000 1.321 283 M CA -0.117 54.966 55.300 -0.362 0.000 1.097 283 M CB 0.474 32.931 32.600 -0.239 0.000 1.713 283 M HN 0.609 nan 8.290 nan 0.000 0.455 284 A N 3.860 126.525 122.820 -0.258 0.000 2.409 284 A HA 0.207 4.526 4.320 -0.001 0.000 0.267 284 A C 1.042 178.691 177.584 0.107 0.000 1.127 284 A CA -0.284 51.681 52.037 -0.119 0.000 0.795 284 A CB 0.191 19.165 19.000 -0.043 0.000 1.061 284 A HN 0.874 nan 8.150 nan 0.000 0.502 285 K N 2.486 122.912 120.400 0.045 0.000 2.166 285 K HA 0.096 4.416 4.320 -0.001 0.000 0.201 285 K C 0.231 177.003 176.600 0.286 0.000 1.052 285 K CA 1.174 57.552 56.287 0.152 0.000 0.969 285 K CB 0.128 32.690 32.500 0.104 0.000 0.761 285 K HN 0.861 nan 8.250 nan 0.000 0.459 286 W N -1.637 119.718 121.300 0.091 0.000 3.137 286 W HA 0.631 5.291 4.660 -0.001 0.000 0.324 286 W C -1.040 175.462 176.519 -0.028 0.000 1.253 286 W CA -1.006 56.256 57.345 -0.138 0.000 1.183 286 W CB 0.486 29.868 29.460 -0.130 0.000 1.424 286 W HN -0.001 nan 8.180 nan 0.000 0.566 287 G N 1.373 110.218 108.800 0.075 0.000 2.734 287 G HA2 0.494 4.453 3.960 -0.001 0.000 0.293 287 G HA3 0.494 4.453 3.960 -0.001 0.000 0.293 287 G C -2.995 171.880 174.900 -0.043 0.000 1.422 287 G CA -0.729 44.235 45.100 -0.227 0.000 1.177 287 G HN 0.655 nan 8.290 nan 0.000 0.565 288 Y N 2.075 122.239 120.300 -0.225 0.000 2.338 288 Y HA 0.569 5.119 4.550 -0.001 0.000 0.328 288 Y C 0.130 175.817 175.900 -0.355 0.000 0.965 288 Y CA -0.943 56.913 58.100 -0.408 0.000 1.208 288 Y CB 1.887 40.039 38.460 -0.514 0.000 1.132 288 Y HN 0.537 nan 8.280 nan 0.000 0.469 289 Q N 6.165 125.484 119.800 -0.802 0.000 2.323 289 Q HA 0.168 4.507 4.340 -0.001 0.000 0.257 289 Q C 0.320 175.706 176.000 -1.022 0.000 1.022 289 Q CA -0.024 55.376 55.803 -0.672 0.000 0.919 289 Q CB 0.945 29.428 28.738 -0.424 0.000 1.220 289 Q HN 0.900 nan 8.270 nan 0.000 0.427 290 K N 1.516 121.481 120.400 -0.725 0.000 2.062 290 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 290 K C 0.098 176.588 176.600 -0.184 0.000 1.051 290 K CA 1.046 57.034 56.287 -0.498 0.000 0.941 290 K CB 0.438 32.750 32.500 -0.312 0.000 0.719 290 K HN 0.414 nan 8.250 nan 0.000 0.440 291 T N 3.050 117.560 114.554 -0.073 0.000 3.150 291 T HA 0.265 4.615 4.350 -0.001 0.000 0.383 291 T C -2.741 171.977 174.700 0.030 0.000 1.313 291 T CA -1.586 60.580 62.100 0.110 0.000 1.235 291 T CB 1.584 70.672 68.868 0.366 0.000 1.088 291 T HN -0.146 nan 8.240 nan 0.000 0.556 292 P HA 0.138 nan 4.420 nan 0.000 0.268 292 P C 0.037 177.348 177.300 0.018 0.000 1.205 292 P CA 0.072 63.118 63.100 -0.090 0.000 0.771 292 P CB 0.118 31.739 31.700 -0.133 0.000 0.858 293 H N 0.102 119.065 119.070 -0.179 0.000 2.499 293 H HA -0.258 4.298 4.556 -0.001 0.000 0.321 293 H C -0.228 174.997 175.328 -0.172 0.000 1.026 293 H CA 0.278 56.204 56.048 -0.203 0.000 1.077 293 H CB -1.542 28.100 29.762 -0.200 0.000 1.612 293 H HN 0.360 nan 8.280 nan 0.000 0.374 294 D N 1.569 121.790 120.400 -0.298 0.000 2.506 294 D HA -0.000 4.640 4.640 -0.001 0.000 0.234 294 D C 0.887 176.746 176.300 -0.736 0.000 1.143 294 D CA 1.070 54.895 54.000 -0.291 0.000 0.871 294 D CB 0.634 41.354 40.800 -0.134 0.000 1.190 294 D HN 0.762 nan 8.370 nan 0.000 0.459 295 E N 2.323 121.803 120.200 -1.201 0.000 2.676 295 E HA 0.121 4.471 4.350 -0.001 0.000 0.225 295 E C 0.019 175.434 176.600 -1.975 0.000 0.944 295 E CA -0.245 55.165 56.400 -1.649 0.000 1.156 295 E CB 0.645 29.071 29.700 -2.123 0.000 1.117 295 E HN 0.629 nan 8.360 nan 0.000 0.523 296 W N 0.468 121.130 121.300 -1.063 0.000 2.055 296 W HA 0.173 4.832 4.660 -0.001 0.000 0.293 296 W C -0.012 175.912 176.519 -0.991 0.000 0.886 296 W CA -0.443 56.035 57.345 -1.446 0.000 1.384 296 W CB 0.596 28.892 29.460 -1.939 0.000 1.068 296 W HN 0.037 nan 8.180 nan 0.000 0.513 297 D N 1.076 121.164 120.400 -0.519 0.000 2.746 297 D HA -0.240 4.400 4.640 -0.001 0.000 0.236 297 D C -0.341 175.962 176.300 0.006 0.000 1.129 297 D CA 0.654 54.406 54.000 -0.413 0.000 0.691 297 D CB -1.831 38.422 40.800 -0.912 0.000 1.077 297 D HN 0.242 nan 8.370 nan 0.000 0.432 298 F N 0.269 120.280 119.950 0.102 0.000 2.733 298 F HA 0.424 4.951 4.527 -0.001 0.000 0.344 298 F C 1.661 177.564 175.800 0.172 0.000 1.179 298 F CA -0.561 57.522 58.000 0.139 0.000 1.316 298 F CB -0.207 38.864 39.000 0.118 0.000 1.577 298 F HN 0.212 nan 8.300 nan 0.000 0.591 299 A N 1.093 124.148 122.820 0.391 0.000 2.567 299 A HA 0.043 4.362 4.320 -0.001 0.000 0.263 299 A C 1.366 179.112 177.584 0.269 0.000 1.030 299 A CA 0.555 52.819 52.037 0.377 0.000 0.833 299 A CB -0.327 19.028 19.000 0.592 0.000 0.924 299 A HN 0.735 nan 8.150 nan 0.000 0.518 300 G N 1.871 110.796 108.800 0.209 0.000 3.471 300 G HA2 0.317 4.276 3.960 -0.001 0.000 0.254 300 G HA3 0.317 4.276 3.960 -0.001 0.000 0.254 300 G C 0.728 175.680 174.900 0.087 0.000 1.199 300 G CA 0.522 45.718 45.100 0.159 0.000 1.683 300 G HN 1.612 nan 8.290 nan 0.000 0.625 301 V N -2.781 117.097 119.914 -0.061 0.000 3.647 301 V HA 0.217 4.336 4.120 -0.001 0.000 0.279 301 V C 0.726 176.748 176.094 -0.121 0.000 1.314 301 V CA -0.969 61.181 62.300 -0.251 0.000 1.125 301 V CB -1.190 30.103 31.823 -0.882 0.000 0.907 301 V HN 0.327 nan 8.190 nan 0.000 0.434 302 N N 1.859 120.614 118.700 0.093 0.000 2.307 302 N HA 0.006 4.745 4.740 -0.001 0.000 0.230 302 N C 0.144 175.839 175.510 0.309 0.000 1.297 302 N CA 0.063 53.203 53.050 0.149 0.000 0.884 302 N CB 0.226 38.644 38.487 -0.116 0.000 1.115 302 N HN 0.592 nan 8.380 nan 0.000 0.436 303 Q N 1.108 121.083 119.800 0.292 0.000 2.326 303 Q HA -0.100 4.240 4.340 -0.001 0.000 0.314 303 Q C -0.931 175.221 176.000 0.253 0.000 1.091 303 Q CA 0.325 56.284 55.803 0.259 0.000 0.974 303 Q CB 0.464 29.237 28.738 0.058 0.000 1.220 303 Q HN 0.358 nan 8.270 nan 0.000 0.398 304 M N 4.051 123.765 119.600 0.189 0.000 2.205 304 M HA 0.355 4.834 4.480 -0.001 0.000 0.344 304 M C -1.062 175.284 176.300 0.077 0.000 1.085 304 M CA -0.682 54.680 55.300 0.104 0.000 1.001 304 M CB 1.488 34.136 32.600 0.079 0.000 1.626 304 M HN 0.340 nan 8.290 nan 0.000 0.442 305 V N 5.413 125.330 119.914 0.005 0.000 2.409 305 V HA 0.507 4.627 4.120 -0.001 0.000 0.291 305 V C -0.120 175.884 176.094 -0.150 0.000 1.020 305 V CA -0.697 61.586 62.300 -0.029 0.000 0.848 305 V CB 1.899 33.694 31.823 -0.048 0.000 0.990 305 V HN 0.702 nan 8.190 nan 0.000 0.430 306 L N 5.428 126.549 121.223 -0.170 0.000 2.289 306 L HA 0.819 5.159 4.340 -0.001 0.000 0.285 306 L C 0.332 176.979 176.870 -0.371 0.000 1.049 306 L CA -0.125 54.486 54.840 -0.381 0.000 0.804 306 L CB 1.739 43.407 42.059 -0.652 0.000 1.195 306 L HN 0.828 nan 8.230 nan 0.000 0.428 307 T N -2.038 112.293 114.554 -0.372 0.000 2.843 307 T HA 0.477 4.826 4.350 -0.001 0.000 0.302 307 T C -1.241 173.354 174.700 -0.175 0.000 1.232 307 T CA -0.999 60.931 62.100 -0.283 0.000 1.009 307 T CB 2.510 71.058 68.868 -0.532 0.000 1.254 307 T HN 0.358 nan 8.240 nan 0.000 0.504 308 D N 1.993 122.371 120.400 -0.037 0.000 2.471 308 D HA 0.447 5.087 4.640 -0.001 0.000 0.245 308 D C -0.436 175.881 176.300 0.028 0.000 1.116 308 D CA -0.271 53.727 54.000 -0.004 0.000 0.853 308 D CB 1.872 42.709 40.800 0.061 0.000 1.123 308 D HN 0.576 nan 8.370 nan 0.000 0.540 309 Q N 1.302 121.101 119.800 -0.002 0.000 2.456 309 Q HA 0.451 4.790 4.340 -0.001 0.000 0.284 309 Q C -2.713 173.287 176.000 0.000 0.000 1.061 309 Q CA -1.986 53.829 55.803 0.021 0.000 0.799 309 Q CB 3.463 32.217 28.738 0.026 0.000 1.445 309 Q HN 0.172 nan 8.270 nan 0.000 0.411 310 P HA 0.130 nan 4.420 nan 0.000 0.287 310 P C -0.817 176.475 177.300 -0.014 0.000 1.281 310 P CA -0.197 62.901 63.100 -0.003 0.000 0.781 310 P CB 0.921 32.623 31.700 0.005 0.000 0.903 311 V N 5.063 124.961 119.914 -0.026 0.000 2.293 311 V HA 0.205 4.325 4.120 -0.001 0.000 0.275 311 V C 0.557 176.632 176.094 -0.031 0.000 1.021 311 V CA -0.510 61.769 62.300 -0.035 0.000 0.815 311 V CB -0.083 31.710 31.823 -0.051 0.000 1.025 311 V HN 0.649 nan 8.190 nan 0.000 0.448 312 N N 4.274 122.959 118.700 -0.025 0.000 2.758 312 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 312 N C 1.168 176.667 175.510 -0.018 0.000 1.076 312 N CA 1.266 54.302 53.050 -0.023 0.000 0.696 312 N CB -1.122 37.348 38.487 -0.028 0.000 0.979 312 N HN 1.421 nan 8.380 nan 0.000 0.550 313 G N -0.550 108.242 108.800 -0.014 0.000 2.179 313 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.260 313 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.260 313 G C -0.016 174.878 174.900 -0.010 0.000 0.977 313 G CA 0.881 45.976 45.100 -0.009 0.000 0.641 313 G HN 0.635 nan 8.290 nan 0.000 0.533 314 K N 0.415 120.806 120.400 -0.017 0.000 2.316 314 K HA 0.637 4.956 4.320 -0.001 0.000 0.267 314 K C 0.568 177.156 176.600 -0.019 0.000 1.025 314 K CA -1.077 55.199 56.287 -0.019 0.000 0.896 314 K CB 0.462 32.946 32.500 -0.027 0.000 1.124 314 K HN 0.078 nan 8.250 nan 0.000 0.451 315 M N 3.328 122.922 119.600 -0.011 0.000 2.284 315 M HA 0.044 4.524 4.480 -0.001 0.000 0.351 315 M C -1.108 175.180 176.300 -0.020 0.000 1.443 315 M CA 1.236 56.532 55.300 -0.007 0.000 1.031 315 M CB 0.414 33.017 32.600 0.005 0.000 1.893 315 M HN 0.573 nan 8.290 nan 0.000 0.456 316 T N 7.070 121.605 114.554 -0.030 0.000 2.933 316 T HA 0.570 4.920 4.350 -0.001 0.000 0.305 316 T C -2.787 171.875 174.700 -0.064 0.000 1.092 316 T CA -1.064 61.005 62.100 -0.051 0.000 1.008 316 T CB 1.816 70.643 68.868 -0.069 0.000 1.102 316 T HN 0.385 nan 8.240 nan 0.000 0.469 317 P HA 0.441 nan 4.420 nan 0.000 0.286 317 P C -0.891 176.322 177.300 -0.145 0.000 1.321 317 P CA -0.307 62.735 63.100 -0.096 0.000 0.790 317 P CB 0.266 31.927 31.700 -0.064 0.000 0.897 318 L N 3.399 124.513 121.223 -0.183 0.000 2.313 318 L HA 0.677 5.017 4.340 -0.001 0.000 0.268 318 L C -0.030 176.677 176.870 -0.270 0.000 1.010 318 L CA -1.128 53.588 54.840 -0.207 0.000 0.814 318 L CB 1.558 43.508 42.059 -0.180 0.000 1.304 318 L HN 0.208 nan 8.230 nan 0.000 0.441 319 L N 0.308 121.385 121.223 -0.243 0.000 2.438 319 L HA 0.616 4.955 4.340 -0.001 0.000 0.270 319 L C -0.996 175.783 176.870 -0.152 0.000 0.972 319 L CA 0.170 54.860 54.840 -0.249 0.000 0.831 319 L CB 1.974 43.872 42.059 -0.267 0.000 1.273 319 L HN 0.587 nan 8.230 nan 0.000 0.405 320 S N 3.117 118.743 115.700 -0.124 0.000 2.566 320 S HA 0.675 5.145 4.470 -0.001 0.000 0.298 320 S C -1.559 173.067 174.600 0.043 0.000 1.083 320 S CA -0.499 57.663 58.200 -0.064 0.000 0.978 320 S CB 1.423 64.549 63.200 -0.124 0.000 1.073 320 S HN 0.782 nan 8.310 nan 0.000 0.491 321 H N 1.113 120.136 119.070 -0.079 0.000 3.151 321 H HA 0.334 4.890 4.556 -0.001 0.000 0.333 321 H C -2.012 173.273 175.328 -0.072 0.000 1.093 321 H CA -0.477 55.528 56.048 -0.073 0.000 1.342 321 H CB 0.696 30.442 29.762 -0.027 0.000 1.983 321 H HN 0.537 nan 8.280 nan 0.000 0.503 322 I N 4.543 124.784 120.570 -0.549 0.000 2.359 322 I HA 0.068 4.238 4.170 -0.001 0.000 0.284 322 I C 0.077 175.787 176.117 -0.679 0.000 1.018 322 I CA -0.419 60.562 61.300 -0.531 0.000 1.173 322 I CB 1.158 38.863 38.000 -0.492 0.000 1.326 322 I HN 0.525 nan 8.210 nan 0.000 0.462 323 D N 4.318 124.457 120.400 -0.434 0.000 2.358 323 D HA 0.163 4.803 4.640 -0.001 0.000 0.244 323 D C 1.392 177.592 176.300 -0.166 0.000 1.163 323 D CA -0.250 53.581 54.000 -0.283 0.000 0.945 323 D CB 1.161 41.999 40.800 0.064 0.000 1.152 323 D HN 0.285 nan 8.370 nan 0.000 0.451 324 R N 0.956 121.408 120.500 -0.080 0.000 2.159 324 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 324 R C 1.256 177.239 176.300 -0.528 0.000 1.131 324 R CA 1.047 57.105 56.100 -0.069 0.000 0.982 324 R CB -0.796 29.608 30.300 0.174 0.000 0.868 324 R HN 0.588 nan 8.270 nan 0.000 0.453 325 N N -0.015 118.238 118.700 -0.745 0.000 2.571 325 N HA -0.056 4.683 4.740 -0.001 0.000 0.189 325 N C 0.985 175.929 175.510 -0.943 0.000 1.154 325 N CA 1.119 53.308 53.050 -1.434 0.000 0.907 325 N CB -0.108 37.916 38.487 -0.772 0.000 0.977 325 N HN 0.283 nan 8.380 nan 0.000 0.449 326 G N -0.876 107.597 108.800 -0.545 0.000 2.157 326 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.248 326 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.248 326 G C -0.413 174.335 174.900 -0.253 0.000 0.979 326 G CA 0.216 45.111 45.100 -0.342 0.000 0.650 326 G HN 0.306 nan 8.290 nan 0.000 0.529 327 I N 0.782 121.184 120.570 -0.280 0.000 2.412 327 I HA 0.506 4.675 4.170 -0.001 0.000 0.296 327 I C 0.486 176.308 176.117 -0.492 0.000 0.987 327 I CA -1.281 59.775 61.300 -0.407 0.000 1.180 327 I CB 1.544 39.211 38.000 -0.554 0.000 1.340 327 I HN 0.156 nan 8.210 nan 0.000 0.455 328 L N 7.331 128.239 121.223 -0.525 0.000 2.264 328 L HA 0.398 4.738 4.340 -0.001 0.000 0.289 328 L C -1.350 175.244 176.870 -0.460 0.000 1.044 328 L CA -0.339 54.222 54.840 -0.465 0.000 0.807 328 L CB 0.491 42.204 42.059 -0.576 0.000 1.192 328 L HN 0.382 nan 8.230 nan 0.000 0.425 329 Y N 2.770 122.979 120.300 -0.153 0.000 2.377 329 Y HA 0.515 5.065 4.550 -0.001 0.000 0.339 329 Y C 0.190 176.016 175.900 -0.124 0.000 1.011 329 Y CA -0.636 57.400 58.100 -0.107 0.000 1.093 329 Y CB 2.280 40.733 38.460 -0.013 0.000 1.201 329 Y HN 0.410 nan 8.280 nan 0.000 0.455 330 T N 4.926 119.479 114.554 -0.001 0.000 2.881 330 T HA 0.666 5.016 4.350 -0.001 0.000 0.291 330 T C -1.124 173.506 174.700 -0.117 0.000 0.990 330 T CA -0.552 61.503 62.100 -0.076 0.000 0.976 330 T CB 0.666 69.469 68.868 -0.109 0.000 0.970 330 T HN 0.249 nan 8.240 nan 0.000 0.438 331 L N 2.657 123.786 121.223 -0.158 0.000 2.327 331 L HA 0.575 4.914 4.340 -0.001 0.000 0.258 331 L C 0.261 176.973 176.870 -0.263 0.000 1.024 331 L CA -0.975 53.717 54.840 -0.248 0.000 0.825 331 L CB 1.311 43.163 42.059 -0.345 0.000 1.386 331 L HN 0.472 nan 8.230 nan 0.000 0.417 332 N N 1.332 119.845 118.700 -0.311 0.000 2.420 332 N HA 0.051 4.791 4.740 -0.001 0.000 0.262 332 N C 0.858 176.174 175.510 -0.324 0.000 1.144 332 N CA -0.118 52.770 53.050 -0.271 0.000 0.952 332 N CB 0.981 39.313 38.487 -0.257 0.000 1.081 332 N HN 0.702 nan 8.380 nan 0.000 0.480 333 R N 2.755 123.146 120.500 -0.183 0.000 2.316 333 R HA 0.030 4.370 4.340 -0.001 0.000 0.202 333 R C 0.797 177.258 176.300 0.268 0.000 1.029 333 R CA 0.898 57.004 56.100 0.010 0.000 1.018 333 R CB 0.098 30.276 30.300 -0.204 0.000 0.888 333 R HN 0.571 nan 8.270 nan 0.000 0.471 334 E N 1.377 121.601 120.200 0.040 0.000 2.086 334 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 334 E C 0.932 177.534 176.600 0.004 0.000 0.975 334 E CA 1.338 57.795 56.400 0.094 0.000 0.813 334 E CB 0.137 29.842 29.700 0.008 0.000 0.768 334 E HN 0.763 nan 8.360 nan 0.000 0.457 335 N N -1.891 116.627 118.700 -0.303 0.000 2.159 335 N HA 0.115 4.855 4.740 -0.001 0.000 0.217 335 N C 1.008 175.975 175.510 -0.904 0.000 1.223 335 N CA 0.429 53.218 53.050 -0.434 0.000 0.896 335 N CB 1.603 39.936 38.487 -0.256 0.000 1.064 335 N HN 0.127 nan 8.380 nan 0.000 0.518 336 G N 1.209 109.124 108.800 -1.476 0.000 2.159 336 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.256 336 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.256 336 G C -0.477 174.015 174.900 -0.680 0.000 0.977 336 G CA -0.249 43.870 45.100 -1.634 0.000 0.652 336 G HN 0.388 nan 8.290 nan 0.000 0.531 337 N N 0.067 118.466 118.700 -0.502 0.000 2.412 337 N HA 0.289 5.029 4.740 -0.001 0.000 0.258 337 N C 0.284 175.635 175.510 -0.264 0.000 1.236 337 N CA -0.112 52.758 53.050 -0.300 0.000 0.882 337 N CB 0.877 39.218 38.487 -0.243 0.000 1.066 337 N HN 0.354 nan 8.380 nan 0.000 0.465 338 L N 3.649 124.768 121.223 -0.174 0.000 2.319 338 L HA 0.268 4.607 4.340 -0.001 0.000 0.280 338 L C 0.736 177.517 176.870 -0.149 0.000 1.099 338 L CA 0.469 55.180 54.840 -0.215 0.000 0.828 338 L CB 0.287 42.213 42.059 -0.222 0.000 1.150 338 L HN 0.613 nan 8.230 nan 0.000 0.442 339 I N 4.008 124.490 120.570 -0.148 0.000 3.443 339 I HA 0.174 4.344 4.170 -0.001 0.000 0.277 339 I C -0.290 175.765 176.117 -0.103 0.000 1.169 339 I CA 0.205 61.434 61.300 -0.117 0.000 1.419 339 I CB 0.506 38.434 38.000 -0.121 0.000 1.331 339 I HN 0.274 nan 8.210 nan 0.000 0.458 340 V N 1.028 120.876 119.914 -0.110 0.000 2.789 340 V HA 0.769 4.888 4.120 -0.001 0.000 0.311 340 V C -0.767 175.236 176.094 -0.151 0.000 1.073 340 V CA -0.633 61.595 62.300 -0.121 0.000 0.921 340 V CB 1.824 33.571 31.823 -0.127 0.000 1.009 340 V HN 0.221 nan 8.190 nan 0.000 0.426 341 A N 3.202 125.904 122.820 -0.195 0.000 2.969 341 A HA 0.689 5.008 4.320 -0.001 0.000 0.303 341 A C -0.696 176.716 177.584 -0.287 0.000 1.198 341 A CA -0.497 51.342 52.037 -0.331 0.000 0.819 341 A CB 0.463 19.336 19.000 -0.211 0.000 1.385 341 A HN 0.605 nan 8.150 nan 0.000 0.479 342 E N 1.162 121.177 120.200 -0.308 0.000 2.227 342 E HA 0.339 4.689 4.350 -0.001 0.000 0.268 342 E C -0.687 175.773 176.600 -0.233 0.000 0.907 342 E CA -0.659 55.612 56.400 -0.216 0.000 0.786 342 E CB 1.917 31.521 29.700 -0.161 0.000 1.191 342 E HN 0.555 nan 8.360 nan 0.000 0.411 343 K N 0.866 121.181 120.400 -0.142 0.000 2.401 343 K HA 0.048 4.367 4.320 -0.001 0.000 0.278 343 K C 1.376 177.942 176.600 -0.057 0.000 1.018 343 K CA -0.088 56.136 56.287 -0.107 0.000 0.981 343 K CB 0.726 33.196 32.500 -0.051 0.000 0.933 343 K HN 0.299 nan 8.250 nan 0.000 0.477 344 V N -1.521 118.373 119.914 -0.033 0.000 3.041 344 V HA -0.007 4.113 4.120 -0.001 0.000 0.260 344 V C 0.530 176.753 176.094 0.214 0.000 1.105 344 V CA 0.946 63.293 62.300 0.079 0.000 1.125 344 V CB -0.281 31.574 31.823 0.053 0.000 0.730 344 V HN 0.771 nan 8.190 nan 0.000 0.479 345 D N -0.047 120.468 120.400 0.192 0.000 2.837 345 D HA 0.275 4.915 4.640 -0.001 0.000 0.220 345 D C -2.452 173.961 176.300 0.189 0.000 1.236 345 D CA -1.098 53.015 54.000 0.188 0.000 0.838 345 D CB 2.688 43.609 40.800 0.202 0.000 1.647 345 D HN -0.031 nan 8.370 nan 0.000 0.486 346 P HA -0.048 nan 4.420 nan 0.000 0.228 346 P C 0.995 178.358 177.300 0.104 0.000 1.151 346 P CA 0.460 63.620 63.100 0.099 0.000 0.770 346 P CB 0.194 31.943 31.700 0.082 0.000 0.786 347 A N 0.151 123.096 122.820 0.208 0.000 2.067 347 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 347 A C 1.238 178.820 177.584 -0.003 0.000 1.158 347 A CA 0.351 52.493 52.037 0.176 0.000 0.661 347 A CB -1.135 18.081 19.000 0.360 0.000 0.801 347 A HN 0.078 nan 8.150 nan 0.000 0.452 348 V N 2.369 122.257 119.914 -0.042 0.000 2.509 348 V HA -0.045 4.075 4.120 -0.001 0.000 0.297 348 V C 0.924 176.807 176.094 -0.353 0.000 1.014 348 V CA 1.110 63.201 62.300 -0.349 0.000 1.127 348 V CB -0.241 31.379 31.823 -0.338 0.000 0.925 348 V HN 0.864 nan 8.190 nan 0.000 0.480 349 N N 3.284 121.671 118.700 -0.521 0.000 2.143 349 N HA -0.030 4.710 4.740 -0.001 0.000 0.222 349 N C 0.906 176.141 175.510 -0.458 0.000 1.264 349 N CA 0.495 53.216 53.050 -0.548 0.000 0.897 349 N CB 0.146 38.029 38.487 -1.006 0.000 1.092 349 N HN 0.441 nan 8.380 nan 0.000 0.516 350 V N -2.447 117.103 119.914 -0.607 0.000 2.626 350 V HA 0.247 4.367 4.120 -0.001 0.000 0.252 350 V C 0.315 176.247 176.094 -0.269 0.000 1.067 350 V CA 0.754 62.688 62.300 -0.610 0.000 1.081 350 V CB -1.045 29.905 31.823 -1.455 0.000 0.686 350 V HN 0.097 nan 8.190 nan 0.000 0.468 351 F N -0.890 118.950 119.950 -0.184 0.000 2.563 351 F HA 0.605 5.131 4.527 -0.000 0.000 0.316 351 F C 1.140 176.900 175.800 -0.066 0.000 1.076 351 F CA -1.380 56.566 58.000 -0.091 0.000 0.921 351 F CB 1.905 40.836 39.000 -0.116 0.000 1.209 351 F HN -0.347 nan 8.300 nan 0.000 0.462 352 K N 1.259 121.770 120.400 0.185 0.000 2.116 352 K HA 0.020 4.340 4.320 -0.001 0.000 0.203 352 K C 0.041 176.682 176.600 0.069 0.000 1.052 352 K CA 1.088 57.433 56.287 0.097 0.000 0.952 352 K CB 0.077 32.626 32.500 0.082 0.000 0.729 352 K HN 0.785 nan 8.250 nan 0.000 0.446 353 K N -2.212 118.235 120.400 0.078 0.000 3.073 353 K HA 0.231 4.551 4.320 -0.001 0.000 0.300 353 K C -1.400 175.192 176.600 -0.012 0.000 1.082 353 K CA -0.784 55.521 56.287 0.030 0.000 0.803 353 K CB 0.908 33.410 32.500 0.003 0.000 1.488 353 K HN -0.256 nan 8.250 nan 0.000 0.372 354 V N 1.725 121.614 119.914 -0.042 0.000 2.357 354 V HA 0.207 4.326 4.120 -0.001 0.000 0.284 354 V C -0.709 175.366 176.094 -0.032 0.000 1.018 354 V CA -0.519 61.742 62.300 -0.064 0.000 0.841 354 V CB 1.288 33.081 31.823 -0.049 0.000 0.991 354 V HN 0.736 nan 8.190 nan 0.000 0.437 355 D N 4.263 124.650 120.400 -0.021 0.000 2.358 355 D HA 0.141 4.780 4.640 -0.001 0.000 0.258 355 D C 1.043 177.357 176.300 0.023 0.000 1.223 355 D CA -0.020 53.980 54.000 -0.002 0.000 0.886 355 D CB 1.453 42.254 40.800 0.002 0.000 1.120 355 D HN 0.462 nan 8.370 nan 0.000 0.482 356 L N 3.695 124.923 121.223 0.008 0.000 2.275 356 L HA -0.135 4.205 4.340 -0.001 0.000 0.215 356 L C 2.294 179.190 176.870 0.044 0.000 1.119 356 L CA 0.831 55.680 54.840 0.015 0.000 0.790 356 L CB -0.075 41.973 42.059 -0.019 0.000 0.919 356 L HN 0.322 nan 8.230 nan 0.000 0.443 357 K N -0.357 120.057 120.400 0.024 0.000 2.067 357 K HA -0.058 4.262 4.320 -0.001 0.000 0.203 357 K C 2.156 178.784 176.600 0.047 0.000 1.048 357 K CA 1.702 57.988 56.287 -0.001 0.000 0.954 357 K CB -0.198 32.281 32.500 -0.034 0.000 0.737 357 K HN 0.343 nan 8.250 nan 0.000 0.444 358 T N -2.362 112.243 114.554 0.085 0.000 3.043 358 T HA 0.090 4.439 4.350 -0.001 0.000 0.263 358 T C 1.579 176.446 174.700 0.279 0.000 1.094 358 T CA 0.769 62.959 62.100 0.150 0.000 1.127 358 T CB 0.049 68.959 68.868 0.072 0.000 0.905 358 T HN 0.380 nan 8.240 nan 0.000 0.490 359 G N 1.532 110.475 108.800 0.238 0.000 2.162 359 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 359 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 359 G C 0.268 175.283 174.900 0.192 0.000 0.976 359 G CA 0.665 45.931 45.100 0.277 0.000 0.655 359 G HN 1.249 nan 8.290 nan 0.000 0.533 360 T N -1.907 112.689 114.554 0.071 0.000 2.912 360 T HA 0.716 5.066 4.350 -0.001 0.000 0.288 360 T C -3.060 171.566 174.700 -0.123 0.000 1.030 360 T CA -2.020 60.051 62.100 -0.048 0.000 1.020 360 T CB 3.230 72.056 68.868 -0.070 0.000 1.056 360 T HN -0.007 nan 8.240 nan 0.000 0.480 361 P HA 0.299 nan 4.420 nan 0.000 0.271 361 P C -0.690 176.427 177.300 -0.304 0.000 1.216 361 P CA -0.539 62.244 63.100 -0.528 0.000 0.771 361 P CB 0.511 31.346 31.700 -1.441 0.000 0.864 362 V N 5.333 125.149 119.914 -0.164 0.000 2.372 362 V HA 0.157 4.276 4.120 -0.001 0.000 0.261 362 V C 0.915 177.043 176.094 0.058 0.000 1.055 362 V CA -0.192 62.089 62.300 -0.032 0.000 0.930 362 V CB -0.484 31.342 31.823 0.006 0.000 1.031 362 V HN 0.468 nan 8.190 nan 0.000 0.479 363 R N 2.970 123.529 120.500 0.098 0.000 2.543 363 R HA 0.271 4.611 4.340 -0.001 0.000 0.277 363 R C -0.206 176.228 176.300 0.223 0.000 1.074 363 R CA -0.453 55.801 56.100 0.257 0.000 1.076 363 R CB 0.674 31.134 30.300 0.267 0.000 0.993 363 R HN 0.573 nan 8.270 nan 0.000 0.459 364 D N 3.154 123.723 120.400 0.281 0.000 2.427 364 D HA 0.179 4.819 4.640 -0.001 0.000 0.226 364 D C -1.791 174.643 176.300 0.224 0.000 1.076 364 D CA -2.550 51.594 54.000 0.240 0.000 0.849 364 D CB 1.684 42.674 40.800 0.317 0.000 1.052 364 D HN 0.172 nan 8.370 nan 0.000 0.515 365 P HA -0.144 nan 4.420 nan 0.000 0.218 365 P C 1.017 178.312 177.300 -0.007 0.000 1.146 365 P CA 0.805 63.944 63.100 0.065 0.000 0.813 365 P CB 0.347 32.059 31.700 0.018 0.000 0.778 366 E N -1.436 118.708 120.200 -0.093 0.000 2.268 366 E HA -0.121 4.229 4.350 -0.001 0.000 0.195 366 E C 0.379 176.623 176.600 -0.594 0.000 0.995 366 E CA 0.721 56.893 56.400 -0.380 0.000 0.836 366 E CB -0.200 29.153 29.700 -0.578 0.000 0.763 366 E HN 0.283 nan 8.360 nan 0.000 0.491 367 F N -0.250 119.784 119.950 0.140 0.000 2.735 367 F HA 0.390 4.916 4.527 -0.001 0.000 0.304 367 F C 0.442 176.427 175.800 0.308 0.000 1.119 367 F CA -0.629 57.474 58.000 0.171 0.000 1.280 367 F CB 0.675 39.720 39.000 0.074 0.000 0.994 367 F HN -0.049 nan 8.300 nan 0.000 0.520 368 A N 0.373 123.388 122.820 0.325 0.000 2.246 368 A HA 0.701 5.020 4.320 -0.001 0.000 0.291 368 A C 0.459 178.070 177.584 0.045 0.000 1.103 368 A CA -0.051 52.130 52.037 0.241 0.000 0.844 368 A CB 0.230 19.300 19.000 0.115 0.000 1.136 368 A HN 0.226 nan 8.150 nan 0.000 0.500 369 T N -1.476 112.922 114.554 -0.261 0.000 2.924 369 T HA 0.829 5.179 4.350 -0.001 0.000 0.291 369 T C -0.578 174.070 174.700 -0.087 0.000 1.045 369 T CA -0.834 61.129 62.100 -0.228 0.000 1.015 369 T CB 1.391 69.810 68.868 -0.749 0.000 1.103 369 T HN 1.240 nan 8.240 nan 0.000 0.496 370 R N 0.985 121.541 120.500 0.093 0.000 2.753 370 R HA 0.368 4.707 4.340 -0.001 0.000 0.272 370 R C -0.961 175.440 176.300 0.168 0.000 1.034 370 R CA -1.136 55.022 56.100 0.096 0.000 0.869 370 R CB 0.621 30.951 30.300 0.050 0.000 1.264 370 R HN 0.473 nan 8.270 nan 0.000 0.481 371 M N 1.946 121.623 119.600 0.129 0.000 2.252 371 M HA 0.037 4.517 4.480 -0.001 0.000 0.321 371 M C -0.103 176.288 176.300 0.151 0.000 1.070 371 M CA 1.275 56.657 55.300 0.137 0.000 1.143 371 M CB -0.523 32.139 32.600 0.104 0.000 1.498 371 M HN 0.811 nan 8.290 nan 0.000 0.445 372 D N 1.169 121.659 120.400 0.151 0.000 2.772 372 D HA -0.233 4.407 4.640 -0.001 0.000 0.233 372 D C -0.364 176.056 176.300 0.199 0.000 1.143 372 D CA 1.152 55.238 54.000 0.142 0.000 0.700 372 D CB -1.521 39.344 40.800 0.108 0.000 1.076 372 D HN 0.795 nan 8.370 nan 0.000 0.430 373 H N -0.438 118.688 119.070 0.094 0.000 3.086 373 H HA 0.403 4.959 4.556 -0.001 0.000 0.353 373 H C -1.323 174.083 175.328 0.130 0.000 1.134 373 H CA -0.823 55.279 56.048 0.091 0.000 1.248 373 H CB 1.309 31.112 29.762 0.068 0.000 1.878 373 H HN -0.052 nan 8.280 nan 0.000 0.527 374 K N 3.828 123.905 120.400 -0.538 0.000 2.316 374 K HA 0.505 4.824 4.320 -0.001 0.000 0.267 374 K C -0.290 175.995 176.600 -0.525 0.000 1.025 374 K CA -0.628 55.472 56.287 -0.312 0.000 0.896 374 K CB 0.720 33.159 32.500 -0.101 0.000 1.124 374 K HN 0.773 nan 8.250 nan 0.000 0.451 375 G N 2.180 110.874 108.800 -0.177 0.000 2.415 375 G HA2 0.319 4.278 3.960 -0.001 0.000 0.269 375 G HA3 0.319 4.278 3.960 -0.001 0.000 0.269 375 G C -0.396 174.595 174.900 0.152 0.000 1.209 375 G CA -0.334 44.788 45.100 0.035 0.000 0.835 375 G HN 0.653 nan 8.290 nan 0.000 0.534 376 T N -0.901 113.768 114.554 0.191 0.000 2.906 376 T HA 0.421 4.771 4.350 -0.001 0.000 0.295 376 T C 0.266 175.186 174.700 0.366 0.000 1.075 376 T CA -0.883 61.371 62.100 0.256 0.000 1.005 376 T CB 1.640 70.615 68.868 0.178 0.000 1.136 376 T HN 0.562 nan 8.240 nan 0.000 0.498 377 N N 0.317 119.263 118.700 0.409 0.000 2.727 377 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 377 N C -0.582 175.108 175.510 0.301 0.000 1.048 377 N CA 0.461 53.751 53.050 0.401 0.000 0.714 377 N CB -1.254 37.443 38.487 0.350 0.000 0.959 377 N HN 0.749 nan 8.380 nan 0.000 0.544 378 I N 0.691 121.419 120.570 0.263 0.000 2.416 378 I HA 0.117 4.287 4.170 -0.001 0.000 0.288 378 I C 0.569 176.632 176.117 -0.089 0.000 1.051 378 I CA -0.179 61.192 61.300 0.119 0.000 1.375 378 I CB 0.892 39.019 38.000 0.211 0.000 1.407 378 I HN 0.066 nan 8.210 nan 0.000 0.516 379 c N 7.358 125.775 118.600 -0.305 0.000 2.441 379 c HA 0.496 5.066 4.570 -0.001 0.000 0.318 379 c C -2.283 171.386 174.090 -0.702 0.000 1.222 379 c CA -1.395 54.687 56.329 -0.411 0.000 1.474 379 c CB 1.691 44.017 42.510 -0.306 0.000 2.125 379 c HN 0.456 nan 8.230 nan 0.000 0.479 380 P HA 0.278 nan 4.420 nan 0.000 0.277 380 P C -0.166 177.079 177.300 -0.092 0.000 1.271 380 P CA -0.123 62.528 63.100 -0.748 0.000 0.795 380 P CB 0.576 31.682 31.700 -0.990 0.000 1.101 381 S N -0.329 115.406 115.700 0.059 0.000 2.661 381 S HA 0.400 4.869 4.470 -0.001 0.000 0.265 381 S C 1.408 176.196 174.600 0.313 0.000 1.225 381 S CA 0.109 58.400 58.200 0.151 0.000 0.986 381 S CB -0.088 63.159 63.200 0.079 0.000 1.008 381 S HN 0.444 nan 8.310 nan 0.000 0.565 382 A N 0.351 123.367 122.820 0.325 0.000 2.019 382 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 382 A C 2.160 180.022 177.584 0.463 0.000 1.164 382 A CA 1.363 53.638 52.037 0.395 0.000 0.644 382 A CB -1.000 18.278 19.000 0.464 0.000 0.805 382 A HN 0.833 nan 8.150 nan 0.000 0.449 383 M N -0.883 118.853 119.600 0.227 0.000 2.460 383 M HA 0.117 4.597 4.480 -0.001 0.000 0.263 383 M C 1.224 177.762 176.300 0.397 0.000 1.071 383 M CA 0.766 56.204 55.300 0.231 0.000 1.096 383 M CB -0.580 32.041 32.600 0.036 0.000 1.408 383 M HN 0.609 nan 8.290 nan 0.000 0.463 384 G N 0.064 109.074 108.800 0.350 0.000 2.829 384 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.628 384 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.628 384 G C -0.325 174.789 174.900 0.356 0.000 1.412 384 G CA -0.776 44.476 45.100 0.253 0.000 0.864 384 G HN 0.241 nan 8.290 nan 0.000 0.544 385 F N 1.140 121.079 119.950 -0.019 0.000 2.797 385 F HA 0.300 4.826 4.527 -0.001 0.000 0.302 385 F C 1.345 177.182 175.800 0.060 0.000 1.130 385 F CA 0.804 58.812 58.000 0.014 0.000 1.387 385 F CB -0.080 38.893 39.000 -0.044 0.000 1.107 385 F HN 0.643 nan 8.300 nan 0.000 0.577 386 H N -0.353 118.792 119.070 0.126 0.000 3.087 386 H HA 0.241 4.797 4.556 -0.001 0.000 0.348 386 H C -1.020 174.291 175.328 -0.029 0.000 1.092 386 H CA -0.312 55.745 56.048 0.014 0.000 1.285 386 H CB 1.581 31.321 29.762 -0.037 0.000 1.875 386 H HN -0.036 nan 8.280 nan 0.000 0.512 387 N N 1.106 119.767 118.700 -0.064 0.000 3.384 387 N HA -0.038 4.702 4.740 -0.001 0.000 0.352 387 N C 0.846 176.370 175.510 0.024 0.000 1.466 387 N CA 0.093 53.083 53.050 -0.101 0.000 0.629 387 N CB 0.882 38.930 38.487 -0.731 0.000 1.810 387 N HN 0.670 nan 8.380 nan 0.000 0.575 388 Q N 0.064 119.834 119.800 -0.050 0.000 2.561 388 Q HA 0.178 4.518 4.340 -0.001 0.000 0.217 388 Q C 0.658 176.860 176.000 0.337 0.000 0.980 388 Q CA 0.487 56.451 55.803 0.269 0.000 0.927 388 Q CB -0.877 28.129 28.738 0.446 0.000 0.980 388 Q HN 0.460 nan 8.270 nan 0.000 0.525 389 G N 0.169 108.996 108.800 0.045 0.000 2.491 389 G HA2 0.345 4.305 3.960 -0.001 0.000 0.238 389 G HA3 0.345 4.305 3.960 -0.001 0.000 0.238 389 G C -0.876 174.057 174.900 0.056 0.000 1.277 389 G CA -0.541 44.588 45.100 0.048 0.000 0.851 389 G HN 0.170 nan 8.290 nan 0.000 0.573 390 V N 3.619 123.448 119.914 -0.142 0.000 2.347 390 V HA 0.207 4.327 4.120 -0.001 0.000 0.280 390 V C -0.338 175.675 176.094 -0.135 0.000 1.021 390 V CA -0.776 61.303 62.300 -0.369 0.000 0.847 390 V CB 1.140 32.458 31.823 -0.842 0.000 0.990 390 V HN 0.694 nan 8.190 nan 0.000 0.444 391 D N 2.512 122.935 120.400 0.039 0.000 2.432 391 D HA 0.570 5.210 4.640 -0.001 0.000 0.258 391 D C 0.219 176.705 176.300 0.308 0.000 1.146 391 D CA -0.075 54.044 54.000 0.199 0.000 1.015 391 D CB 1.787 42.719 40.800 0.220 0.000 1.107 391 D HN 0.626 nan 8.370 nan 0.000 0.529 392 S N -0.744 115.206 115.700 0.416 0.000 2.600 392 S HA 0.595 5.064 4.470 -0.001 0.000 0.300 392 S C -1.204 173.668 174.600 0.453 0.000 1.087 392 S CA -0.874 57.633 58.200 0.512 0.000 0.965 392 S CB 1.760 65.336 63.200 0.628 0.000 1.089 392 S HN 0.478 nan 8.310 nan 0.000 0.496 393 Y N 1.078 121.535 120.300 0.262 0.000 2.425 393 Y HA 0.559 5.108 4.550 -0.001 0.000 0.344 393 Y C -1.436 174.494 175.900 0.051 0.000 0.969 393 Y CA -0.871 57.276 58.100 0.078 0.000 1.052 393 Y CB 1.796 40.299 38.460 0.071 0.000 1.215 393 Y HN 0.858 nan 8.280 nan 0.000 0.451 394 D N 8.144 128.088 120.400 -0.761 0.000 2.373 394 D HA 0.328 4.968 4.640 -0.001 0.000 0.227 394 D C -2.041 173.673 176.300 -0.978 0.000 1.091 394 D CA -2.708 50.773 54.000 -0.865 0.000 0.840 394 D CB 1.894 42.075 40.800 -1.032 0.000 1.060 394 D HN 0.363 nan 8.370 nan 0.000 0.502 395 P HA -0.087 nan 4.420 nan 0.000 0.226 395 P C 0.671 177.884 177.300 -0.145 0.000 1.153 395 P CA 0.814 63.739 63.100 -0.292 0.000 0.777 395 P CB 0.652 32.404 31.700 0.087 0.000 0.794 396 E N 0.548 120.675 120.200 -0.122 0.000 2.033 396 E HA -0.071 4.279 4.350 -0.001 0.000 0.189 396 E C 2.124 178.684 176.600 -0.067 0.000 0.979 396 E CA 1.668 58.044 56.400 -0.041 0.000 0.802 396 E CB -0.255 29.457 29.700 0.020 0.000 0.763 396 E HN 0.313 nan 8.360 nan 0.000 0.449 397 S N 0.076 115.703 115.700 -0.121 0.000 2.558 397 S HA 0.066 4.535 4.470 -0.001 0.000 0.217 397 S C 0.506 175.022 174.600 -0.140 0.000 0.975 397 S CA -0.268 57.877 58.200 -0.091 0.000 0.912 397 S CB -0.016 63.154 63.200 -0.050 0.000 0.776 397 S HN 0.144 nan 8.310 nan 0.000 0.526 398 R N 0.958 121.304 120.500 -0.256 0.000 3.152 398 R HA -0.098 4.242 4.340 -0.001 0.000 0.252 398 R C -1.081 175.117 176.300 -0.169 0.000 0.930 398 R CA 0.901 56.877 56.100 -0.207 0.000 0.642 398 R CB -2.773 27.544 30.300 0.028 0.000 1.205 398 R HN 0.498 nan 8.270 nan 0.000 0.452 399 T N 0.841 115.139 114.554 -0.428 0.000 2.893 399 T HA 0.545 4.895 4.350 -0.001 0.000 0.293 399 T C -0.542 173.818 174.700 -0.567 0.000 1.027 399 T CA -0.787 61.049 62.100 -0.440 0.000 0.988 399 T CB 2.244 70.771 68.868 -0.568 0.000 1.043 399 T HN 0.252 nan 8.240 nan 0.000 0.461 400 L N 3.138 124.131 121.223 -0.383 0.000 2.296 400 L HA 0.593 4.933 4.340 -0.001 0.000 0.286 400 L C -1.615 174.964 176.870 -0.485 0.000 1.023 400 L CA -0.569 54.125 54.840 -0.244 0.000 0.812 400 L CB 0.544 42.620 42.059 0.028 0.000 1.223 400 L HN 0.607 nan 8.230 nan 0.000 0.421 401 Y N 4.832 125.156 120.300 0.040 0.000 2.434 401 Y HA 0.669 5.219 4.550 -0.001 0.000 0.341 401 Y C 0.498 176.418 175.900 0.033 0.000 0.965 401 Y CA -0.598 57.471 58.100 -0.052 0.000 1.205 401 Y CB 0.993 39.483 38.460 0.052 0.000 1.121 401 Y HN 0.697 nan 8.280 nan 0.000 0.507 402 A N 2.214 125.092 122.820 0.095 0.000 2.301 402 A HA 0.737 5.056 4.320 -0.001 0.000 0.312 402 A C 0.507 178.109 177.584 0.030 0.000 1.182 402 A CA -0.436 51.691 52.037 0.151 0.000 0.826 402 A CB 0.421 19.594 19.000 0.288 0.000 1.134 402 A HN 0.862 nan 8.150 nan 0.000 0.501 403 G N 1.782 110.579 108.800 -0.005 0.000 2.356 403 G HA2 0.531 4.490 3.960 -0.001 0.000 0.312 403 G HA3 0.531 4.490 3.960 -0.001 0.000 0.312 403 G C -0.403 174.372 174.900 -0.208 0.000 1.096 403 G CA -0.286 44.749 45.100 -0.109 0.000 0.950 403 G HN 0.639 nan 8.290 nan 0.000 0.428 404 L N 1.832 122.970 121.223 -0.141 0.000 2.313 404 L HA 0.498 4.838 4.340 -0.001 0.000 0.268 404 L C 0.089 176.930 176.870 -0.048 0.000 1.010 404 L CA -1.092 53.678 54.840 -0.117 0.000 0.814 404 L CB 2.079 44.076 42.059 -0.102 0.000 1.304 404 L HN 0.475 nan 8.230 nan 0.000 0.441 405 N N -1.308 117.397 118.700 0.009 0.000 2.319 405 N HA 0.393 5.133 4.740 -0.001 0.000 0.305 405 N C -1.252 174.225 175.510 -0.056 0.000 1.103 405 N CA -0.695 52.431 53.050 0.127 0.000 0.815 405 N CB 1.654 40.320 38.487 0.298 0.000 1.288 405 N HN 0.484 nan 8.380 nan 0.000 0.493 406 H N 1.680 120.676 119.070 -0.123 0.000 2.448 406 H HA 0.486 5.041 4.556 -0.001 0.000 0.237 406 H C -1.489 173.846 175.328 0.012 0.000 1.391 406 H CA -0.282 55.589 56.048 -0.295 0.000 1.477 406 H CB -0.157 29.549 29.762 -0.094 0.000 1.520 406 H HN 0.444 nan 8.280 nan 0.000 0.502 407 I N 2.687 123.294 120.570 0.061 0.000 2.533 407 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 407 I C -0.413 175.759 176.117 0.091 0.000 1.056 407 I CA -0.659 60.678 61.300 0.062 0.000 1.057 407 I CB 1.858 39.919 38.000 0.101 0.000 1.240 407 I HN 0.430 nan 8.210 nan 0.000 0.423 408 c N 5.228 123.757 118.600 -0.117 0.000 2.967 408 c HA 0.880 5.450 4.570 -0.001 0.000 0.372 408 c C -0.097 173.670 174.090 -0.538 0.000 1.455 408 c CA -0.577 55.640 56.329 -0.186 0.000 1.638 408 c CB 1.876 44.350 42.510 -0.060 0.000 2.096 408 c HN 0.896 nan 8.230 nan 0.000 0.466 409 M N -0.033 119.355 119.600 -0.353 0.000 2.880 409 M HA 0.635 5.115 4.480 -0.001 0.000 0.269 409 M C -2.523 173.862 176.300 0.142 0.000 1.248 409 M CA -0.311 54.821 55.300 -0.280 0.000 0.821 409 M CB 1.835 34.452 32.600 0.029 0.000 1.650 409 M HN 0.359 nan 8.290 nan 0.000 0.479 410 D N 0.972 121.532 120.400 0.268 0.000 2.342 410 D HA 0.647 5.287 4.640 -0.001 0.000 0.243 410 D C -1.898 174.636 176.300 0.390 0.000 1.019 410 D CA 0.395 54.600 54.000 0.341 0.000 0.864 410 D CB 2.291 43.287 40.800 0.327 0.000 1.315 410 D HN 0.637 nan 8.370 nan 0.000 0.468 411 W N 2.267 123.645 121.300 0.129 0.000 3.439 411 W HA 0.364 5.024 4.660 -0.001 0.000 0.323 411 W C -1.767 174.798 176.519 0.077 0.000 1.174 411 W CA -0.595 56.823 57.345 0.122 0.000 1.224 411 W CB 1.218 30.756 29.460 0.130 0.000 1.348 411 W HN 0.412 nan 8.180 nan 0.000 0.498 412 E N 7.950 128.295 120.200 0.241 0.000 2.263 412 E HA 0.489 4.839 4.350 -0.001 0.000 0.268 412 E C -2.581 174.067 176.600 0.081 0.000 0.884 412 E CA -1.939 54.601 56.400 0.233 0.000 0.766 412 E CB 3.348 33.135 29.700 0.145 0.000 1.196 412 E HN 0.003 nan 8.360 nan 0.000 0.416 413 P HA 0.411 nan 4.420 nan 0.000 0.281 413 P C -1.083 176.276 177.300 0.098 0.000 1.281 413 P CA -0.471 62.633 63.100 0.007 0.000 0.811 413 P CB 0.694 32.481 31.700 0.146 0.000 1.154 414 F N -2.557 117.395 119.950 0.004 0.000 2.654 414 F HA 0.521 5.048 4.527 -0.001 0.000 0.308 414 F C -0.804 175.003 175.800 0.012 0.000 1.108 414 F CA -1.592 56.413 58.000 0.008 0.000 0.957 414 F CB 0.553 39.544 39.000 -0.015 0.000 1.309 414 F HN -0.037 nan 8.300 nan 0.000 0.446 415 M N 4.137 123.904 119.600 0.278 0.000 2.238 415 M HA 0.612 5.092 4.480 -0.001 0.000 0.347 415 M C -0.377 176.092 176.300 0.281 0.000 1.173 415 M CA -0.269 55.147 55.300 0.194 0.000 1.147 415 M CB 0.751 33.446 32.600 0.158 0.000 1.547 415 M HN 0.870 nan 8.290 nan 0.000 0.455 416 L N 1.895 123.247 121.223 0.214 0.000 2.582 416 L HA 0.827 5.166 4.340 -0.001 0.000 0.257 416 L C -2.929 174.117 176.870 0.294 0.000 0.974 416 L CA -1.540 53.454 54.840 0.257 0.000 0.851 416 L CB 2.218 44.449 42.059 0.286 0.000 1.424 416 L HN 0.430 nan 8.230 nan 0.000 0.412 417 P HA 0.278 nan 4.420 nan 0.000 0.285 417 P C -1.861 175.554 177.300 0.192 0.000 1.269 417 P CA -0.286 62.938 63.100 0.207 0.000 0.844 417 P CB 1.360 33.119 31.700 0.097 0.000 1.094 418 Y N 1.998 122.222 120.300 -0.126 0.000 2.326 418 Y HA 0.421 4.971 4.550 -0.001 0.000 0.337 418 Y C -0.138 175.598 175.900 -0.274 0.000 1.023 418 Y CA -0.430 57.368 58.100 -0.504 0.000 1.143 418 Y CB 1.043 38.944 38.460 -0.931 0.000 1.183 418 Y HN 0.239 nan 8.280 nan 0.000 0.485 419 R N 5.154 125.048 120.500 -1.010 0.000 2.502 419 R HA 0.604 4.943 4.340 -0.001 0.000 0.298 419 R C -0.813 174.896 176.300 -0.985 0.000 1.018 419 R CA -1.050 54.583 56.100 -0.778 0.000 0.899 419 R CB 1.597 31.686 30.300 -0.352 0.000 1.181 419 R HN 0.862 nan 8.270 nan 0.000 0.444 420 A N 1.412 123.679 122.820 -0.921 0.000 2.567 420 A HA 0.349 4.668 4.320 -0.001 0.000 0.240 420 A C 1.389 178.787 177.584 -0.310 0.000 1.053 420 A CA 1.358 53.087 52.037 -0.514 0.000 0.755 420 A CB -0.328 18.556 19.000 -0.193 0.000 0.978 420 A HN 1.064 nan 8.150 nan 0.000 0.507 421 G N 1.441 110.100 108.800 -0.234 0.000 2.175 421 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.244 421 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.244 421 G C 0.121 174.887 174.900 -0.223 0.000 0.982 421 G CA 0.596 45.582 45.100 -0.190 0.000 0.641 421 G HN 0.974 nan 8.290 nan 0.000 0.527 422 Q N -1.011 118.639 119.800 -0.250 0.000 2.351 422 Q HA 0.696 5.036 4.340 -0.001 0.000 0.273 422 Q C -0.365 175.537 176.000 -0.163 0.000 1.077 422 Q CA -1.097 54.599 55.803 -0.178 0.000 0.843 422 Q CB 1.427 30.096 28.738 -0.115 0.000 1.367 422 Q HN 0.147 nan 8.270 nan 0.000 0.449 423 F N 1.108 121.040 119.950 -0.031 0.000 2.553 423 F HA 0.045 4.571 4.527 -0.001 0.000 0.356 423 F C 0.340 176.215 175.800 0.124 0.000 1.142 423 F CA 0.649 58.651 58.000 0.004 0.000 1.322 423 F CB 0.337 39.294 39.000 -0.073 0.000 1.126 423 F HN 0.424 nan 8.300 nan 0.000 0.599 424 F N 3.873 123.888 119.950 0.108 0.000 2.593 424 F HA 0.392 4.919 4.527 -0.001 0.000 0.336 424 F C -0.348 175.434 175.800 -0.030 0.000 1.491 424 F CA -0.639 57.408 58.000 0.079 0.000 1.114 424 F CB -0.385 38.730 39.000 0.192 0.000 1.468 424 F HN 0.180 nan 8.300 nan 0.000 0.579 425 V N 1.115 120.868 119.914 -0.267 0.000 2.423 425 V HA 0.339 4.459 4.120 -0.001 0.000 0.233 425 V C 1.701 177.385 176.094 -0.683 0.000 1.067 425 V CA 1.045 62.926 62.300 -0.699 0.000 1.073 425 V CB -0.973 30.292 31.823 -0.930 0.000 0.715 425 V HN 0.717 nan 8.190 nan 0.000 0.485 426 G N 0.250 108.582 108.800 -0.780 0.000 2.204 426 G HA2 0.194 4.154 3.960 -0.001 0.000 0.244 426 G HA3 0.194 4.154 3.960 -0.001 0.000 0.244 426 G C -0.101 173.986 174.900 -1.355 0.000 1.062 426 G CA 0.327 44.657 45.100 -1.283 0.000 0.798 426 G HN 1.436 nan 8.290 nan 0.000 0.496 427 A N -1.084 121.085 122.820 -1.085 0.000 2.589 427 A HA 0.884 5.204 4.320 -0.001 0.000 0.296 427 A C -0.301 177.083 177.584 -0.333 0.000 1.062 427 A CA 0.233 51.840 52.037 -0.717 0.000 0.686 427 A CB 1.453 19.845 19.000 -1.013 0.000 1.282 427 A HN 0.922 nan 8.150 nan 0.000 0.404 428 T N 2.120 116.581 114.554 -0.155 0.000 2.779 428 T HA 0.627 4.976 4.350 -0.001 0.000 0.280 428 T C -0.771 173.894 174.700 -0.058 0.000 0.987 428 T CA -0.119 61.975 62.100 -0.011 0.000 0.966 428 T CB 0.527 69.452 68.868 0.095 0.000 0.933 428 T HN 0.420 nan 8.240 nan 0.000 0.442 429 L N 2.147 123.382 121.223 0.020 0.000 2.309 429 L HA 0.926 5.266 4.340 -0.001 0.000 0.261 429 L C -0.255 176.708 176.870 0.155 0.000 1.021 429 L CA -0.958 53.955 54.840 0.122 0.000 0.823 429 L CB 1.676 43.854 42.059 0.199 0.000 1.366 429 L HN 0.759 nan 8.230 nan 0.000 0.423 430 A N 2.001 124.934 122.820 0.188 0.000 2.381 430 A HA 0.888 5.207 4.320 -0.001 0.000 0.299 430 A C -0.982 176.680 177.584 0.129 0.000 1.049 430 A CA -0.413 51.743 52.037 0.199 0.000 0.715 430 A CB 1.154 20.311 19.000 0.260 0.000 1.222 430 A HN 0.632 nan 8.150 nan 0.000 0.428 431 M N 2.010 121.652 119.600 0.069 0.000 2.598 431 M HA 0.727 5.206 4.480 -0.001 0.000 0.317 431 M C -1.041 175.207 176.300 -0.086 0.000 1.179 431 M CA -0.572 54.629 55.300 -0.166 0.000 0.936 431 M CB 2.120 34.680 32.600 -0.068 0.000 1.713 431 M HN 0.825 nan 8.290 nan 0.000 0.460 432 Y N -0.840 119.477 120.300 0.028 0.000 2.689 432 Y HA 0.688 5.238 4.550 -0.001 0.000 0.333 432 Y C -3.174 172.711 175.900 -0.024 0.000 1.208 432 Y CA -3.079 55.013 58.100 -0.013 0.000 1.055 432 Y CB -0.446 38.020 38.460 0.010 0.000 1.304 432 Y HN 0.382 nan 8.280 nan 0.000 0.455 433 P HA 0.181 nan 4.420 nan 0.000 0.267 433 P C 0.334 177.710 177.300 0.126 0.000 1.200 433 P CA 0.645 63.803 63.100 0.098 0.000 0.772 433 P CB 0.644 32.384 31.700 0.067 0.000 0.855 434 G N 3.143 111.920 108.800 -0.039 0.000 2.684 434 G HA2 0.169 4.129 3.960 -0.001 0.000 0.255 434 G HA3 0.169 4.129 3.960 -0.001 0.000 0.255 434 G C -1.536 173.418 174.900 0.091 0.000 1.219 434 G CA -0.806 44.132 45.100 -0.269 0.000 0.901 434 G HN 0.369 nan 8.290 nan 0.000 0.548 435 P HA 0.008 nan 4.420 nan 0.000 0.251 435 P C 0.562 177.973 177.300 0.185 0.000 1.223 435 P CA 0.590 63.793 63.100 0.171 0.000 0.796 435 P CB 0.377 32.153 31.700 0.126 0.000 1.068 436 N N -0.275 118.661 118.700 0.394 0.000 2.280 436 N HA 0.098 4.838 4.740 -0.001 0.000 0.192 436 N C 1.127 176.410 175.510 -0.379 0.000 1.109 436 N CA -0.315 52.787 53.050 0.087 0.000 0.855 436 N CB 0.131 38.730 38.487 0.188 0.000 0.974 436 N HN 0.094 nan 8.380 nan 0.000 0.482 437 G N 1.636 110.102 108.800 -0.556 0.000 2.544 437 G HA2 0.066 4.026 3.960 -0.001 0.000 0.242 437 G HA3 0.066 4.026 3.960 -0.001 0.000 0.242 437 G C -1.584 172.824 174.900 -0.819 0.000 1.247 437 G CA -0.860 43.492 45.100 -1.246 0.000 0.840 437 G HN -0.057 nan 8.290 nan 0.000 0.578 438 P HA -0.123 nan 4.420 nan 0.000 0.217 438 P C 1.791 178.908 177.300 -0.305 0.000 1.151 438 P CA 2.318 65.116 63.100 -0.504 0.000 0.849 438 P CB 0.229 31.652 31.700 -0.460 0.000 0.787 439 T N -6.162 108.224 114.554 -0.280 0.000 3.084 439 T HA 0.303 4.653 4.350 -0.001 0.000 0.270 439 T C 0.581 175.193 174.700 -0.147 0.000 1.008 439 T CA -0.465 61.531 62.100 -0.175 0.000 0.900 439 T CB -0.497 68.288 68.868 -0.138 0.000 1.084 439 T HN 0.008 nan 8.240 nan 0.000 0.538 440 K N 0.449 120.741 120.400 -0.180 0.000 3.341 440 K HA -0.181 4.139 4.320 -0.001 0.000 0.305 440 K C 0.782 177.342 176.600 -0.065 0.000 1.270 440 K CA 1.065 57.290 56.287 -0.104 0.000 0.897 440 K CB -1.082 31.380 32.500 -0.063 0.000 1.264 440 K HN 0.401 nan 8.250 nan 0.000 0.468 441 K N 0.476 120.817 120.400 -0.099 0.000 2.425 441 K HA 0.056 4.376 4.320 -0.001 0.000 0.201 441 K C -0.271 176.273 176.600 -0.092 0.000 1.128 441 K CA -0.070 56.168 56.287 -0.082 0.000 1.000 441 K CB 0.562 33.002 32.500 -0.099 0.000 0.961 441 K HN 0.105 nan 8.250 nan 0.000 0.555 442 E N 1.139 121.285 120.200 -0.089 0.000 2.376 442 E HA 0.052 4.402 4.350 -0.001 0.000 0.266 442 E C 0.499 177.194 176.600 0.158 0.000 1.009 442 E CA 0.563 56.964 56.400 0.001 0.000 0.902 442 E CB 0.557 30.276 29.700 0.031 0.000 0.972 442 E HN 0.088 nan 8.360 nan 0.000 0.439 443 M N 1.490 121.163 119.600 0.123 0.000 2.306 443 M HA 0.273 4.753 4.480 -0.001 0.000 0.292 443 M C 0.481 176.920 176.300 0.231 0.000 1.018 443 M CA -0.077 55.331 55.300 0.180 0.000 1.007 443 M CB 1.085 33.719 32.600 0.057 0.000 1.510 443 M HN 0.483 nan 8.290 nan 0.000 0.537 444 G N 0.670 109.600 108.800 0.216 0.000 2.563 444 G HA2 0.775 4.734 3.960 -0.001 0.000 0.302 444 G HA3 0.775 4.734 3.960 -0.001 0.000 0.302 444 G C -1.398 173.478 174.900 -0.039 0.000 1.301 444 G CA -0.263 44.919 45.100 0.136 0.000 0.965 444 G HN 0.200 nan 8.290 nan 0.000 0.480 445 Q N -0.023 119.661 119.800 -0.193 0.000 2.340 445 Q HA 0.399 4.739 4.340 -0.001 0.000 0.276 445 Q C -1.315 174.503 176.000 -0.303 0.000 1.048 445 Q CA -0.842 54.703 55.803 -0.430 0.000 0.832 445 Q CB 2.974 31.275 28.738 -0.728 0.000 1.373 445 Q HN 0.356 nan 8.270 nan 0.000 0.409 446 I N 2.175 122.572 120.570 -0.289 0.000 2.355 446 I HA 0.462 4.631 4.170 -0.001 0.000 0.288 446 I C -0.500 175.462 176.117 -0.259 0.000 0.999 446 I CA -0.254 60.908 61.300 -0.229 0.000 1.163 446 I CB 1.328 39.212 38.000 -0.193 0.000 1.316 446 I HN 0.565 nan 8.210 nan 0.000 0.454 447 R N 4.569 124.831 120.500 -0.397 0.000 2.575 447 R HA 0.778 5.117 4.340 -0.001 0.000 0.293 447 R C -0.987 174.748 176.300 -0.942 0.000 0.983 447 R CA -0.513 55.166 56.100 -0.701 0.000 0.887 447 R CB 1.973 31.854 30.300 -0.699 0.000 1.184 447 R HN 0.713 nan 8.270 nan 0.000 0.445 448 A N 4.364 126.383 122.820 -1.334 0.000 2.301 448 A HA 0.617 4.937 4.320 -0.001 0.000 0.298 448 A C -1.219 175.781 177.584 -0.973 0.000 1.185 448 A CA -0.199 51.136 52.037 -1.169 0.000 0.830 448 A CB 0.229 18.280 19.000 -1.581 0.000 1.112 448 A HN 0.576 nan 8.150 nan 0.000 0.508 449 F N 0.572 120.255 119.950 -0.444 0.000 2.577 449 F HA 0.376 4.903 4.527 -0.001 0.000 0.318 449 F C 0.113 175.774 175.800 -0.232 0.000 1.065 449 F CA -0.701 57.127 58.000 -0.286 0.000 0.929 449 F CB 2.035 40.904 39.000 -0.218 0.000 1.237 449 F HN 0.580 nan 8.300 nan 0.000 0.468 450 D N 2.562 123.007 120.400 0.075 0.000 2.280 450 D HA 0.245 4.884 4.640 -0.001 0.000 0.236 450 D C 0.546 176.858 176.300 0.021 0.000 1.082 450 D CA -0.121 53.890 54.000 0.018 0.000 0.834 450 D CB 1.342 42.143 40.800 0.001 0.000 1.100 450 D HN 0.565 nan 8.370 nan 0.000 0.486 451 L N 2.907 124.132 121.223 0.003 0.000 2.478 451 L HA -0.058 4.281 4.340 -0.001 0.000 0.223 451 L C 2.285 179.114 176.870 -0.068 0.000 1.140 451 L CA 0.918 55.724 54.840 -0.055 0.000 0.842 451 L CB -0.258 41.753 42.059 -0.079 0.000 0.953 451 L HN 0.498 nan 8.230 nan 0.000 0.452 452 T N -5.474 109.055 114.554 -0.041 0.000 3.057 452 T HA -0.032 4.318 4.350 -0.001 0.000 0.254 452 T C 1.564 176.234 174.700 -0.050 0.000 1.094 452 T CA 0.953 63.024 62.100 -0.049 0.000 1.088 452 T CB -0.040 68.809 68.868 -0.032 0.000 0.934 452 T HN 0.376 nan 8.240 nan 0.000 0.497 453 T N -3.463 111.066 114.554 -0.041 0.000 2.954 453 T HA 0.496 4.845 4.350 -0.001 0.000 0.252 453 T C 1.894 176.567 174.700 -0.045 0.000 0.983 453 T CA 0.711 62.789 62.100 -0.038 0.000 0.941 453 T CB -0.113 68.743 68.868 -0.019 0.000 1.141 453 T HN 0.905 nan 8.240 nan 0.000 0.500 454 G N 2.052 110.825 108.800 -0.045 0.000 2.159 454 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.256 454 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.256 454 G C -0.068 174.873 174.900 0.068 0.000 0.977 454 G CA 0.069 45.125 45.100 -0.072 0.000 0.652 454 G HN 0.612 nan 8.290 nan 0.000 0.531 455 K N 0.555 121.011 120.400 0.093 0.000 2.144 455 K HA 0.739 5.058 4.320 -0.001 0.000 0.270 455 K C 0.597 177.272 176.600 0.124 0.000 1.005 455 K CA 0.225 56.573 56.287 0.103 0.000 0.932 455 K CB 1.508 34.024 32.500 0.028 0.000 1.021 455 K HN 0.636 nan 8.250 nan 0.000 0.462 456 A N 2.286 125.101 122.820 -0.009 0.000 2.316 456 A HA 0.256 4.576 4.320 -0.001 0.000 0.284 456 A C 0.675 178.108 177.584 -0.252 0.000 1.115 456 A CA -0.258 51.566 52.037 -0.355 0.000 0.812 456 A CB 0.448 19.143 19.000 -0.508 0.000 1.064 456 A HN 0.709 nan 8.150 nan 0.000 0.489 457 K N 0.917 121.105 120.400 -0.354 0.000 2.244 457 K HA 0.152 4.472 4.320 -0.001 0.000 0.200 457 K C -0.038 176.555 176.600 -0.011 0.000 1.052 457 K CA 0.728 56.913 56.287 -0.170 0.000 0.980 457 K CB 0.375 32.770 32.500 -0.174 0.000 0.838 457 K HN 0.876 nan 8.250 nan 0.000 0.481 458 W N -0.444 120.753 121.300 -0.171 0.000 3.059 458 W HA 0.410 5.070 4.660 -0.001 0.000 0.329 458 W C -1.683 174.707 176.519 -0.216 0.000 1.246 458 W CA -0.803 56.456 57.345 -0.143 0.000 1.190 458 W CB 0.705 30.116 29.460 -0.081 0.000 1.423 458 W HN -0.381 nan 8.180 nan 0.000 0.571 459 T N 2.111 116.842 114.554 0.295 0.000 2.952 459 T HA 0.375 4.725 4.350 -0.001 0.000 0.305 459 T C -1.227 173.538 174.700 0.107 0.000 1.064 459 T CA -0.712 61.415 62.100 0.046 0.000 1.008 459 T CB 2.585 71.313 68.868 -0.233 0.000 1.078 459 T HN 0.434 nan 8.240 nan 0.000 0.459 460 K N 2.170 122.586 120.400 0.027 0.000 2.413 460 K HA 0.443 4.763 4.320 -0.001 0.000 0.257 460 K C -1.392 175.137 176.600 -0.119 0.000 0.946 460 K CA -0.722 55.580 56.287 0.025 0.000 0.823 460 K CB 1.224 33.777 32.500 0.089 0.000 1.109 460 K HN 0.527 nan 8.250 nan 0.000 0.427 461 W N 2.642 123.939 121.300 -0.005 0.000 2.313 461 W HA 0.274 4.934 4.660 -0.001 0.000 0.328 461 W C 0.328 176.844 176.519 -0.006 0.000 1.197 461 W CA -0.231 57.093 57.345 -0.034 0.000 1.235 461 W CB 1.009 30.430 29.460 -0.065 0.000 1.158 461 W HN 0.333 nan 8.180 nan 0.000 0.578 462 E N 1.499 121.846 120.200 0.244 0.000 2.288 462 E HA 0.104 4.454 4.350 -0.001 0.000 0.268 462 E C 0.620 177.297 176.600 0.127 0.000 0.885 462 E CA -0.763 55.746 56.400 0.182 0.000 0.767 462 E CB 2.276 32.097 29.700 0.202 0.000 1.220 462 E HN 0.446 nan 8.360 nan 0.000 0.427 463 K N 1.800 122.200 120.400 -0.000 0.000 2.026 463 K HA -0.034 4.286 4.320 -0.001 0.000 0.208 463 K C 0.047 176.399 176.600 -0.414 0.000 1.048 463 K CA 1.311 57.433 56.287 -0.275 0.000 0.929 463 K CB 0.153 32.362 32.500 -0.484 0.000 0.713 463 K HN 0.246 nan 8.250 nan 0.000 0.439 464 F N 0.124 120.150 119.950 0.126 0.000 2.497 464 F HA 0.441 4.967 4.527 -0.001 0.000 0.331 464 F C 0.303 176.263 175.800 0.266 0.000 1.060 464 F CA -1.290 56.832 58.000 0.203 0.000 0.989 464 F CB 1.009 40.150 39.000 0.234 0.000 1.245 464 F HN -0.058 nan 8.300 nan 0.000 0.486 465 A N 0.860 124.033 122.820 0.587 0.000 2.561 465 A HA 0.415 4.735 4.320 -0.001 0.000 0.234 465 A C 0.070 177.923 177.584 0.449 0.000 1.055 465 A CA 0.027 52.362 52.037 0.495 0.000 0.756 465 A CB -0.450 18.952 19.000 0.671 0.000 0.986 465 A HN 0.918 nan 8.150 nan 0.000 0.505 466 A N 2.619 125.626 122.820 0.313 0.000 2.922 466 A HA 0.304 4.623 4.320 -0.001 0.000 0.298 466 A C 0.718 178.469 177.584 0.279 0.000 1.588 466 A CA -0.494 51.697 52.037 0.256 0.000 1.288 466 A CB -0.590 18.448 19.000 0.064 0.000 1.130 466 A HN 1.046 nan 8.150 nan 0.000 0.557 467 W N 2.325 123.722 121.300 0.161 0.000 2.453 467 W HA -0.065 4.595 4.660 -0.000 0.000 0.289 467 W C 1.545 178.176 176.519 0.187 0.000 1.215 467 W CA 1.560 59.002 57.345 0.162 0.000 1.297 467 W CB 0.120 29.681 29.460 0.168 0.000 1.113 467 W HN 0.715 nan 8.180 nan 0.000 0.551 468 G N 0.089 109.117 108.800 0.381 0.000 2.430 468 G HA2 0.277 4.236 3.960 -0.001 0.000 0.216 468 G HA3 0.277 4.236 3.960 -0.001 0.000 0.216 468 G C 0.638 175.656 174.900 0.197 0.000 1.146 468 G CA 0.952 46.236 45.100 0.308 0.000 0.793 468 G HN 0.480 nan 8.290 nan 0.000 0.537 469 G N -1.480 107.426 108.800 0.176 0.000 2.409 469 G HA2 0.390 4.350 3.960 -0.001 0.000 0.421 469 G HA3 0.390 4.350 3.960 -0.001 0.000 0.421 469 G C -0.242 174.809 174.900 0.251 0.000 1.259 469 G CA 0.211 45.394 45.100 0.138 0.000 1.011 469 G HN 1.343 nan 8.290 nan 0.000 0.497 470 T N -2.611 112.120 114.554 0.294 0.000 2.883 470 T HA 0.778 5.128 4.350 -0.001 0.000 0.296 470 T C -1.063 173.977 174.700 0.567 0.000 1.117 470 T CA -0.222 62.132 62.100 0.422 0.000 1.006 470 T CB 2.134 71.228 68.868 0.376 0.000 1.191 470 T HN 2.039 nan 8.240 nan 0.000 0.508 471 L N 1.574 123.122 121.223 0.542 0.000 2.386 471 L HA 0.772 5.112 4.340 -0.001 0.000 0.271 471 L C -1.791 175.361 176.870 0.471 0.000 0.993 471 L CA -0.963 54.139 54.840 0.435 0.000 0.819 471 L CB 1.874 44.051 42.059 0.196 0.000 1.294 471 L HN 0.876 nan 8.230 nan 0.000 0.414 472 Y N 3.293 123.784 120.300 0.318 0.000 2.352 472 Y HA 0.723 5.273 4.550 -0.001 0.000 0.339 472 Y C -0.455 175.595 175.900 0.249 0.000 0.992 472 Y CA -0.329 57.944 58.100 0.289 0.000 1.100 472 Y CB 1.591 40.248 38.460 0.328 0.000 1.192 472 Y HN 0.795 nan 8.280 nan 0.000 0.458 473 T N 2.249 116.388 114.554 -0.692 0.000 2.863 473 T HA 0.268 4.617 4.350 -0.001 0.000 0.285 473 T C 0.722 174.964 174.700 -0.764 0.000 1.009 473 T CA -1.058 60.771 62.100 -0.452 0.000 0.989 473 T CB 1.891 70.720 68.868 -0.066 0.000 1.004 473 T HN 0.811 nan 8.240 nan 0.000 0.455 474 K N 1.608 121.827 120.400 -0.302 0.000 2.293 474 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 474 K C 2.034 178.601 176.600 -0.056 0.000 1.045 474 K CA 1.557 57.799 56.287 -0.074 0.000 0.933 474 K CB -0.845 31.683 32.500 0.046 0.000 0.736 474 K HN 0.869 nan 8.250 nan 0.000 0.463 475 G N -0.300 108.438 108.800 -0.102 0.000 2.708 475 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.210 475 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.210 475 G C 0.721 175.589 174.900 -0.054 0.000 1.141 475 G CA 0.442 45.510 45.100 -0.055 0.000 0.788 475 G HN 0.498 nan 8.290 nan 0.000 0.531 476 G N -0.981 107.778 108.800 -0.068 0.000 2.203 476 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.231 476 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.231 476 G C -0.060 174.811 174.900 -0.048 0.000 1.058 476 G CA 0.021 45.154 45.100 0.057 0.000 0.781 476 G HN 0.533 nan 8.290 nan 0.000 0.496 477 L N -0.404 120.693 121.223 -0.211 0.000 2.386 477 L HA 0.729 5.069 4.340 -0.001 0.000 0.271 477 L C 0.078 176.786 176.870 -0.269 0.000 0.993 477 L CA -1.437 53.205 54.840 -0.329 0.000 0.819 477 L CB 2.447 44.185 42.059 -0.535 0.000 1.294 477 L HN -0.067 nan 8.230 nan 0.000 0.414 478 V N 1.188 120.944 119.914 -0.264 0.000 2.334 478 V HA 0.341 4.461 4.120 -0.001 0.000 0.281 478 V C -0.989 175.110 176.094 0.009 0.000 1.016 478 V CA -0.441 61.838 62.300 -0.035 0.000 0.832 478 V CB 0.946 32.729 31.823 -0.067 0.000 0.999 478 V HN 0.561 nan 8.190 nan 0.000 0.439 479 W N 5.674 127.083 121.300 0.181 0.000 2.496 479 W HA 0.748 5.407 4.660 -0.001 0.000 0.327 479 W C -0.351 176.384 176.519 0.360 0.000 1.086 479 W CA -0.613 56.847 57.345 0.191 0.000 1.222 479 W CB 1.111 30.610 29.460 0.065 0.000 1.304 479 W HN 0.683 nan 8.180 nan 0.000 0.547 480 Y N -0.207 120.316 120.300 0.371 0.000 2.641 480 Y HA 0.816 5.366 4.550 -0.001 0.000 0.333 480 Y C -1.123 174.948 175.900 0.286 0.000 1.174 480 Y CA -2.245 56.038 58.100 0.304 0.000 1.057 480 Y CB 0.407 39.018 38.460 0.252 0.000 1.322 480 Y HN 0.608 nan 8.280 nan 0.000 0.457 481 A N 1.490 124.525 122.820 0.359 0.000 2.320 481 A HA 0.845 5.165 4.320 -0.001 0.000 0.334 481 A C -0.238 177.557 177.584 0.351 0.000 1.147 481 A CA -0.204 51.989 52.037 0.259 0.000 0.820 481 A CB 0.979 20.146 19.000 0.279 0.000 1.218 481 A HN 1.185 nan 8.150 nan 0.000 0.482 482 T N -0.682 114.043 114.554 0.285 0.000 2.940 482 T HA 0.533 4.883 4.350 -0.001 0.000 0.288 482 T C 0.885 175.739 174.700 0.257 0.000 1.033 482 T CA -0.718 61.583 62.100 0.334 0.000 1.033 482 T CB 0.785 69.857 68.868 0.341 0.000 1.079 482 T HN 0.372 nan 8.240 nan 0.000 0.496 483 L N 0.782 122.150 121.223 0.241 0.000 2.201 483 L HA -0.014 4.326 4.340 -0.001 0.000 0.212 483 L C 2.187 179.053 176.870 -0.007 0.000 1.105 483 L CA 1.319 56.210 54.840 0.084 0.000 0.775 483 L CB -0.452 41.607 42.059 0.000 0.000 0.913 483 L HN 0.814 nan 8.230 nan 0.000 0.440 484 D N -0.699 119.752 120.400 0.085 0.000 2.349 484 D HA -0.022 4.617 4.640 -0.001 0.000 0.224 484 D C 1.371 177.721 176.300 0.082 0.000 1.029 484 D CA 0.979 55.027 54.000 0.080 0.000 0.879 484 D CB 0.495 41.414 40.800 0.197 0.000 0.906 484 D HN 0.320 nan 8.370 nan 0.000 0.528 485 G N -0.349 108.487 108.800 0.060 0.000 2.159 485 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.170 485 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.170 485 G C -0.453 174.297 174.900 -0.249 0.000 1.007 485 G CA -0.502 44.538 45.100 -0.101 0.000 0.672 485 G HN 0.305 nan 8.290 nan 0.000 0.507 486 Y N -0.898 119.410 120.300 0.013 0.000 2.446 486 Y HA 0.751 5.301 4.550 -0.001 0.000 0.338 486 Y C 0.208 176.087 175.900 -0.035 0.000 1.055 486 Y CA -1.226 56.845 58.100 -0.049 0.000 1.101 486 Y CB 1.883 40.276 38.460 -0.111 0.000 1.221 486 Y HN 0.187 nan 8.280 nan 0.000 0.460 487 L N 3.715 125.007 121.223 0.114 0.000 2.307 487 L HA 0.564 4.904 4.340 -0.001 0.000 0.284 487 L C -1.180 175.693 176.870 0.005 0.000 1.023 487 L CA -0.632 54.267 54.840 0.097 0.000 0.810 487 L CB 0.715 42.861 42.059 0.145 0.000 1.231 487 L HN 0.599 nan 8.230 nan 0.000 0.423 488 K N 3.843 124.171 120.400 -0.120 0.000 2.443 488 K HA 0.918 5.238 4.320 -0.001 0.000 0.251 488 K C -1.442 175.112 176.600 -0.077 0.000 0.972 488 K CA -0.975 55.200 56.287 -0.186 0.000 0.833 488 K CB 2.166 34.344 32.500 -0.536 0.000 1.317 488 K HN 0.650 nan 8.250 nan 0.000 0.441 489 A N 2.501 125.261 122.820 -0.099 0.000 2.343 489 A HA 0.660 4.980 4.320 -0.001 0.000 0.308 489 A C -1.060 176.360 177.584 -0.274 0.000 1.092 489 A CA -0.732 51.029 52.037 -0.460 0.000 0.751 489 A CB 0.538 18.941 19.000 -0.994 0.000 1.203 489 A HN 0.584 nan 8.150 nan 0.000 0.452 490 L N 1.215 122.296 121.223 -0.236 0.000 2.319 490 L HA 0.472 4.812 4.340 -0.001 0.000 0.267 490 L C -0.295 176.425 176.870 -0.250 0.000 1.011 490 L CA -1.112 53.617 54.840 -0.184 0.000 0.818 490 L CB 1.650 43.654 42.059 -0.091 0.000 1.316 490 L HN 0.687 nan 8.230 nan 0.000 0.432 491 D N 1.609 121.855 120.400 -0.257 0.000 2.343 491 D HA -0.040 4.600 4.640 -0.001 0.000 0.255 491 D C 0.874 177.035 176.300 -0.233 0.000 1.187 491 D CA -0.112 53.755 54.000 -0.220 0.000 0.875 491 D CB 0.955 41.630 40.800 -0.209 0.000 1.136 491 D HN 0.605 nan 8.370 nan 0.000 0.469 492 N N 4.498 123.142 118.700 -0.092 0.000 2.520 492 N HA -0.199 4.540 4.740 -0.001 0.000 0.185 492 N C 1.191 176.839 175.510 0.231 0.000 1.068 492 N CA 0.672 53.747 53.050 0.043 0.000 0.911 492 N CB -0.049 38.501 38.487 0.104 0.000 0.961 492 N HN 0.471 nan 8.380 nan 0.000 0.446 493 K N 0.867 121.288 120.400 0.035 0.000 2.062 493 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 493 K C 0.107 176.639 176.600 -0.115 0.000 1.051 493 K CA 1.820 58.138 56.287 0.052 0.000 0.941 493 K CB 0.114 32.609 32.500 -0.008 0.000 0.719 493 K HN 0.319 nan 8.250 nan 0.000 0.440 494 D N -2.955 117.144 120.400 -0.501 0.000 2.525 494 D HA 0.136 4.775 4.640 -0.001 0.000 0.231 494 D C 0.751 176.245 176.300 -1.342 0.000 1.216 494 D CA 0.454 53.988 54.000 -0.776 0.000 0.813 494 D CB 0.561 41.150 40.800 -0.351 0.000 1.108 494 D HN 0.299 nan 8.370 nan 0.000 0.524 495 G N 1.168 108.953 108.800 -1.691 0.000 2.159 495 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.256 495 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.256 495 G C 0.176 174.692 174.900 -0.640 0.000 0.977 495 G CA 0.251 44.393 45.100 -1.597 0.000 0.652 495 G HN 0.612 nan 8.290 nan 0.000 0.531 496 K N 1.033 121.151 120.400 -0.470 0.000 2.412 496 K HA 0.287 4.606 4.320 -0.001 0.000 0.281 496 K C 0.526 177.005 176.600 -0.201 0.000 1.027 496 K CA -0.131 55.997 56.287 -0.265 0.000 0.989 496 K CB 0.279 32.651 32.500 -0.214 0.000 0.935 496 K HN 0.380 nan 8.250 nan 0.000 0.475 497 E N 4.802 124.920 120.200 -0.137 0.000 2.257 497 E HA 0.013 4.363 4.350 -0.001 0.000 0.278 497 E C 0.124 176.666 176.600 -0.097 0.000 1.049 497 E CA -0.120 56.218 56.400 -0.104 0.000 0.876 497 E CB 0.493 30.142 29.700 -0.086 0.000 1.035 497 E HN 0.659 nan 8.360 nan 0.000 0.419 498 L N 4.338 125.509 121.223 -0.087 0.000 2.609 498 L HA 0.371 4.711 4.340 -0.001 0.000 0.230 498 L C 0.002 176.917 176.870 0.074 0.000 1.087 498 L CA -0.412 54.401 54.840 -0.045 0.000 0.874 498 L CB 0.299 42.303 42.059 -0.092 0.000 1.114 498 L HN 0.593 nan 8.230 nan 0.000 0.488 499 W N 1.223 122.413 121.300 -0.184 0.000 3.298 499 W HA 0.385 5.045 4.660 -0.000 0.000 0.302 499 W C -1.888 174.554 176.519 -0.127 0.000 1.255 499 W CA -0.794 56.469 57.345 -0.137 0.000 1.196 499 W CB 1.151 30.517 29.460 -0.157 0.000 1.364 499 W HN 0.074 nan 8.180 nan 0.000 0.566 500 N N 2.468 120.544 118.700 -1.039 0.000 2.859 500 N HA 0.680 5.420 4.740 -0.001 0.000 0.250 500 N C -2.325 172.468 175.510 -1.195 0.000 1.341 500 N CA -0.727 51.735 53.050 -0.980 0.000 0.881 500 N CB 2.049 40.283 38.487 -0.422 0.000 1.516 500 N HN 0.424 nan 8.380 nan 0.000 0.503 501 F N 0.088 119.527 119.950 -0.850 0.000 2.596 501 F HA 0.563 5.090 4.527 -0.000 0.000 0.311 501 F C -1.082 174.600 175.800 -0.196 0.000 1.116 501 F CA -0.807 56.913 58.000 -0.466 0.000 0.957 501 F CB 1.922 40.709 39.000 -0.354 0.000 1.250 501 F HN 0.655 nan 8.300 nan 0.000 0.444 502 K N 7.109 126.903 120.400 -1.011 0.000 2.250 502 K HA 0.375 4.694 4.320 -0.001 0.000 0.285 502 K C -0.707 175.480 176.600 -0.688 0.000 1.097 502 K CA -0.058 55.651 56.287 -0.964 0.000 0.913 502 K CB 0.087 32.061 32.500 -0.877 0.000 1.179 502 K HN 0.729 nan 8.250 nan 0.000 0.462 503 M N 5.461 124.905 119.600 -0.260 0.000 2.114 503 M HA 0.185 4.665 4.480 -0.001 0.000 0.293 503 M C -1.280 174.850 176.300 -0.283 0.000 1.201 503 M CA -1.877 53.381 55.300 -0.070 0.000 1.107 503 M CB 0.299 32.931 32.600 0.052 0.000 1.405 503 M HN 0.380 nan 8.290 nan 0.000 0.486 504 P HA -0.048 nan 4.420 nan 0.000 0.218 504 P C -0.020 177.155 177.300 -0.209 0.000 1.149 504 P CA 0.974 63.841 63.100 -0.388 0.000 0.817 504 P CB 0.293 31.632 31.700 -0.602 0.000 0.785 505 S N -2.506 113.120 115.700 -0.124 0.000 2.607 505 S HA 0.627 5.096 4.470 -0.001 0.000 0.273 505 S C -0.189 174.451 174.600 0.066 0.000 1.148 505 S CA -0.611 57.599 58.200 0.018 0.000 0.833 505 S CB 0.701 63.976 63.200 0.126 0.000 1.130 505 S HN 0.065 nan 8.310 nan 0.000 0.470 506 G N 0.425 109.256 108.800 0.052 0.000 2.630 506 G HA2 0.455 4.414 3.960 -0.001 0.000 0.236 506 G HA3 0.455 4.414 3.960 -0.001 0.000 0.236 506 G C 0.307 175.300 174.900 0.155 0.000 1.248 506 G CA 0.123 45.271 45.100 0.080 0.000 0.844 506 G HN 0.951 nan 8.290 nan 0.000 0.588 507 G N -0.465 108.452 108.800 0.195 0.000 2.415 507 G HA2 0.512 4.472 3.960 -0.001 0.000 0.327 507 G HA3 0.512 4.472 3.960 -0.001 0.000 0.327 507 G C 0.502 175.568 174.900 0.277 0.000 1.182 507 G CA -0.635 44.613 45.100 0.247 0.000 0.924 507 G HN 1.024 nan 8.290 nan 0.000 0.470 508 I N 0.423 121.176 120.570 0.306 0.000 4.050 508 I HA 0.452 4.622 4.170 -0.001 0.000 0.327 508 I C 0.680 177.054 176.117 0.430 0.000 1.473 508 I CA -0.616 60.927 61.300 0.405 0.000 1.124 508 I CB 0.779 39.018 38.000 0.399 0.000 1.129 508 I HN 0.420 nan 8.210 nan 0.000 0.428 509 G N 0.534 109.551 108.800 0.362 0.000 2.820 509 G HA2 0.564 4.523 3.960 -0.001 0.000 0.291 509 G HA3 0.564 4.523 3.960 -0.001 0.000 0.291 509 G C -1.266 173.818 174.900 0.307 0.000 1.323 509 G CA -0.543 44.769 45.100 0.354 0.000 1.055 509 G HN 0.082 nan 8.290 nan 0.000 0.520 510 S N -0.032 115.828 115.700 0.267 0.000 2.509 510 S HA 0.690 5.159 4.470 -0.001 0.000 0.297 510 S C -2.436 172.348 174.600 0.306 0.000 1.118 510 S CA -1.229 57.131 58.200 0.266 0.000 1.074 510 S CB 1.528 64.781 63.200 0.089 0.000 1.038 510 S HN 0.274 nan 8.310 nan 0.000 0.498 511 P HA 0.305 nan 4.420 nan 0.000 0.270 511 P C -0.821 176.448 177.300 -0.051 0.000 1.223 511 P CA -0.269 62.904 63.100 0.122 0.000 0.785 511 P CB 0.417 32.177 31.700 0.100 0.000 0.923 512 M N -1.012 118.385 119.600 -0.337 0.000 2.691 512 M HA 0.821 5.300 4.480 -0.001 0.000 0.293 512 M C -0.508 175.338 176.300 -0.757 0.000 1.259 512 M CA -0.450 54.299 55.300 -0.918 0.000 0.827 512 M CB 1.568 33.424 32.600 -1.239 0.000 1.753 512 M HN 0.122 nan 8.290 nan 0.000 0.465 513 T N 0.280 114.310 114.554 -0.872 0.000 2.900 513 T HA 0.857 5.206 4.350 -0.001 0.000 0.303 513 T C -2.079 172.599 174.700 -0.037 0.000 1.142 513 T CA -0.434 61.427 62.100 -0.399 0.000 1.007 513 T CB 1.137 69.775 68.868 -0.384 0.000 1.156 513 T HN 1.022 nan 8.240 nan 0.000 0.490 514 Y N -0.522 119.742 120.300 -0.060 0.000 2.725 514 Y HA 0.813 5.363 4.550 -0.001 0.000 0.333 514 Y C -0.905 175.085 175.900 0.150 0.000 1.242 514 Y CA -1.133 57.015 58.100 0.080 0.000 1.059 514 Y CB 1.083 39.586 38.460 0.071 0.000 1.306 514 Y HN 0.555 nan 8.280 nan 0.000 0.454 515 S N 1.276 117.169 115.700 0.321 0.000 2.513 515 S HA 0.783 5.253 4.470 -0.001 0.000 0.299 515 S C -2.105 172.775 174.600 0.466 0.000 1.087 515 S CA -0.487 57.873 58.200 0.267 0.000 1.012 515 S CB 0.940 64.237 63.200 0.161 0.000 1.044 515 S HN 0.730 nan 8.310 nan 0.000 0.485 516 F N 4.114 124.231 119.950 0.279 0.000 2.607 516 F HA 0.473 5.000 4.527 -0.001 0.000 0.322 516 F C -0.079 175.843 175.800 0.204 0.000 1.176 516 F CA -0.738 57.401 58.000 0.231 0.000 0.977 516 F CB 1.037 40.160 39.000 0.204 0.000 1.242 516 F HN 0.821 nan 8.300 nan 0.000 0.465 517 K N 4.642 124.734 120.400 -0.514 0.000 3.077 517 K HA -0.188 4.132 4.320 -0.001 0.000 0.264 517 K C 0.898 177.404 176.600 -0.156 0.000 1.008 517 K CA 0.964 56.986 56.287 -0.441 0.000 0.740 517 K CB -1.594 30.503 32.500 -0.672 0.000 1.273 517 K HN 1.551 nan 8.250 nan 0.000 0.477 518 G N -0.261 108.500 108.800 -0.065 0.000 2.184 518 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.264 518 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.264 518 G C -0.116 174.767 174.900 -0.028 0.000 0.975 518 G CA 0.968 46.048 45.100 -0.034 0.000 0.642 518 G HN 0.366 nan 8.290 nan 0.000 0.536 519 K N 0.149 120.553 120.400 0.005 0.000 2.259 519 K HA 0.496 4.815 4.320 -0.001 0.000 0.252 519 K C -0.030 176.496 176.600 -0.123 0.000 0.936 519 K CA -0.682 55.546 56.287 -0.098 0.000 0.810 519 K CB 1.923 34.316 32.500 -0.178 0.000 1.143 519 K HN 0.259 nan 8.250 nan 0.000 0.427 520 Q N 2.695 122.339 119.800 -0.261 0.000 2.261 520 Q HA 0.217 4.557 4.340 -0.001 0.000 0.252 520 Q C -1.452 174.233 176.000 -0.524 0.000 0.915 520 Q CA -0.334 55.310 55.803 -0.266 0.000 0.915 520 Q CB 0.625 29.236 28.738 -0.212 0.000 1.204 520 Q HN 0.471 nan 8.270 nan 0.000 0.421 521 Y N 2.432 122.396 120.300 -0.561 0.000 2.524 521 Y HA 0.483 5.032 4.550 -0.001 0.000 0.344 521 Y C -0.183 175.312 175.900 -0.676 0.000 1.012 521 Y CA -1.025 56.675 58.100 -0.666 0.000 1.068 521 Y CB 1.587 39.439 38.460 -1.012 0.000 1.249 521 Y HN 0.477 nan 8.280 nan 0.000 0.468 522 I N 2.061 122.407 120.570 -0.373 0.000 2.406 522 I HA 0.516 4.686 4.170 -0.001 0.000 0.290 522 I C 0.233 176.252 176.117 -0.164 0.000 0.999 522 I CA -0.483 60.542 61.300 -0.458 0.000 1.124 522 I CB 1.299 38.802 38.000 -0.829 0.000 1.289 522 I HN 0.748 nan 8.210 nan 0.000 0.441 523 G N 3.076 111.791 108.800 -0.142 0.000 2.495 523 G HA2 0.580 4.540 3.960 -0.001 0.000 0.318 523 G HA3 0.580 4.540 3.960 -0.001 0.000 0.318 523 G C -1.245 173.662 174.900 0.011 0.000 1.257 523 G CA -0.455 44.623 45.100 -0.036 0.000 0.962 523 G HN 0.507 nan 8.290 nan 0.000 0.483 524 S N 1.335 117.100 115.700 0.108 0.000 2.546 524 S HA 0.579 5.049 4.470 -0.001 0.000 0.272 524 S C -0.116 174.600 174.600 0.192 0.000 1.140 524 S CA -0.803 57.503 58.200 0.176 0.000 0.920 524 S CB 1.062 64.417 63.200 0.258 0.000 1.083 524 S HN 0.465 nan 8.310 nan 0.000 0.476 525 M N 3.747 123.453 119.600 0.175 0.000 2.202 525 M HA 0.395 4.875 4.480 -0.001 0.000 0.316 525 M C -0.446 175.972 176.300 0.197 0.000 1.138 525 M CA -0.169 55.198 55.300 0.112 0.000 1.151 525 M CB 0.167 32.843 32.600 0.126 0.000 1.422 525 M HN 0.797 nan 8.290 nan 0.000 0.471 526 Y N -2.498 117.847 120.300 0.075 0.000 2.562 526 Y HA 0.753 5.303 4.550 -0.001 0.000 0.345 526 Y C -0.262 175.626 175.900 -0.019 0.000 1.045 526 Y CA -1.526 56.606 58.100 0.054 0.000 1.028 526 Y CB 1.470 39.953 38.460 0.039 0.000 1.297 526 Y HN 0.909 nan 8.280 nan 0.000 0.463 527 G N 1.256 110.167 108.800 0.184 0.000 2.648 527 G HA2 0.192 4.151 3.960 -0.001 0.000 0.317 527 G HA3 0.192 4.151 3.960 -0.001 0.000 0.317 527 G C -1.674 173.305 174.900 0.130 0.000 1.216 527 G CA -0.536 44.612 45.100 0.081 0.000 1.210 527 G HN 1.050 nan 8.290 nan 0.000 0.583 528 V N 2.171 122.135 119.914 0.083 0.000 2.843 528 V HA 0.846 4.966 4.120 -0.001 0.000 0.305 528 V C 1.137 177.233 176.094 0.003 0.000 1.065 528 V CA 2.305 64.624 62.300 0.032 0.000 1.116 528 V CB 1.369 33.175 31.823 -0.029 0.000 0.968 528 V HN 2.315 nan 8.190 nan 0.000 0.487 529 G N 2.930 111.708 108.800 -0.036 0.000 2.512 529 G HA2 0.600 4.560 3.960 -0.001 0.000 0.181 529 G HA3 0.600 4.560 3.960 -0.001 0.000 0.181 529 G C 0.186 175.046 174.900 -0.066 0.000 1.173 529 G CA 0.199 45.266 45.100 -0.057 0.000 0.988 529 G HN 2.106 nan 8.290 nan 0.000 0.485 530 G N -1.704 107.118 108.800 0.036 0.000 2.750 530 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.228 530 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.228 530 G C 0.845 175.791 174.900 0.076 0.000 1.367 530 G CA 0.807 45.980 45.100 0.122 0.000 0.871 530 G HN 1.710 nan 8.290 nan 0.000 0.560 531 W N 1.428 122.675 121.300 -0.088 0.000 2.338 531 W HA 0.004 4.663 4.660 -0.001 0.000 0.304 531 W C -0.085 176.183 176.519 -0.419 0.000 1.212 531 W CA 2.748 60.017 57.345 -0.127 0.000 1.264 531 W CB -1.637 27.875 29.460 0.086 0.000 1.142 531 W HN 0.463 nan 8.180 nan 0.000 0.512 532 P HA -0.081 nan 4.420 nan 0.000 0.218 532 P C 1.449 178.284 177.300 -0.776 0.000 1.148 532 P CA 2.675 64.972 63.100 -1.337 0.000 0.822 532 P CB -0.533 30.099 31.700 -1.780 0.000 0.784 533 G N -0.666 107.873 108.800 -0.436 0.000 3.189 533 G HA2 0.039 3.998 3.960 -0.001 0.000 0.225 533 G HA3 0.039 3.998 3.960 -0.001 0.000 0.225 533 G C 1.336 176.170 174.900 -0.110 0.000 1.159 533 G CA 0.203 45.160 45.100 -0.239 0.000 0.763 533 G HN 0.251 nan 8.290 nan 0.000 0.549 534 V N -0.718 119.198 119.914 0.002 0.000 2.380 534 V HA -0.090 4.030 4.120 -0.001 0.000 0.251 534 V C 2.600 178.787 176.094 0.154 0.000 1.063 534 V CA 2.227 64.617 62.300 0.151 0.000 1.055 534 V CB -1.150 30.868 31.823 0.324 0.000 0.657 534 V HN 0.189 nan 8.190 nan 0.000 0.455 535 G N 0.297 109.169 108.800 0.119 0.000 2.418 535 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 535 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 535 G C 1.513 176.451 174.900 0.065 0.000 1.158 535 G CA 1.242 46.413 45.100 0.119 0.000 0.771 535 G HN 0.536 nan 8.290 nan 0.000 0.545 536 L N 0.789 122.017 121.223 0.007 0.000 2.027 536 L HA 0.066 4.405 4.340 -0.001 0.000 0.206 536 L C 2.887 179.707 176.870 -0.082 0.000 1.074 536 L CA 1.408 56.232 54.840 -0.027 0.000 0.745 536 L CB -0.572 41.458 42.059 -0.049 0.000 0.898 536 L HN 0.071 nan 8.230 nan 0.000 0.433 537 V N -0.798 119.000 119.914 -0.193 0.000 2.427 537 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 537 V C 1.768 177.583 176.094 -0.464 0.000 1.051 537 V CA 1.940 64.000 62.300 -0.400 0.000 1.048 537 V CB -0.676 30.743 31.823 -0.672 0.000 0.666 537 V HN 0.395 nan 8.190 nan 0.000 0.456 538 F N -0.844 119.118 119.950 0.019 0.000 2.639 538 F HA 0.299 4.825 4.527 -0.001 0.000 0.302 538 F C 0.486 176.295 175.800 0.014 0.000 1.097 538 F CA -0.485 57.523 58.000 0.014 0.000 1.294 538 F CB 0.159 39.162 39.000 0.005 0.000 1.027 538 F HN 0.073 nan 8.300 nan 0.000 0.550 539 D N 1.914 122.390 120.400 0.126 0.000 2.697 539 D HA -0.186 4.454 4.640 -0.001 0.000 0.238 539 D C -0.428 175.932 176.300 0.100 0.000 1.152 539 D CA 0.742 54.797 54.000 0.091 0.000 0.666 539 D CB -1.189 39.657 40.800 0.076 0.000 1.037 539 D HN 0.268 nan 8.370 nan 0.000 0.423 540 L N -0.100 121.191 121.223 0.114 0.000 2.343 540 L HA 0.476 4.816 4.340 -0.001 0.000 0.275 540 L C 1.940 178.859 176.870 0.081 0.000 1.056 540 L CA -0.160 54.739 54.840 0.098 0.000 0.804 540 L CB 1.523 43.654 42.059 0.120 0.000 1.203 540 L HN 0.110 nan 8.230 nan 0.000 0.440 541 T N -4.225 110.368 114.554 0.065 0.000 2.964 541 T HA 0.036 4.386 4.350 -0.001 0.000 0.250 541 T C 0.461 175.196 174.700 0.058 0.000 0.982 541 T CA -0.325 61.811 62.100 0.060 0.000 0.959 541 T CB 0.180 69.076 68.868 0.047 0.000 1.141 541 T HN 0.463 nan 8.240 nan 0.000 0.494 542 D N 3.564 123.995 120.400 0.051 0.000 2.434 542 D HA 0.138 4.777 4.640 -0.001 0.000 0.252 542 D C -1.627 174.712 176.300 0.066 0.000 1.185 542 D CA -1.688 52.340 54.000 0.047 0.000 0.886 542 D CB 1.740 42.559 40.800 0.031 0.000 1.148 542 D HN 0.034 nan 8.370 nan 0.000 0.483 543 P HA -0.134 nan 4.420 nan 0.000 0.219 543 P C 1.098 178.459 177.300 0.102 0.000 1.146 543 P CA 1.105 64.260 63.100 0.090 0.000 0.808 543 P CB 0.172 31.922 31.700 0.085 0.000 0.779 544 S N -2.235 113.514 115.700 0.083 0.000 2.548 544 S HA 0.334 4.803 4.470 -0.001 0.000 0.215 544 S C 1.078 175.725 174.600 0.079 0.000 0.976 544 S CA -0.156 58.095 58.200 0.085 0.000 0.908 544 S CB -0.705 62.531 63.200 0.060 0.000 0.781 544 S HN 0.083 nan 8.310 nan 0.000 0.519 545 A N 1.121 123.984 122.820 0.072 0.000 2.366 545 A HA 0.570 4.890 4.320 -0.001 0.000 0.250 545 A C 1.422 179.074 177.584 0.114 0.000 1.099 545 A CA 0.042 52.113 52.037 0.056 0.000 0.794 545 A CB -1.097 17.931 19.000 0.047 0.000 1.056 545 A HN 1.555 nan 8.150 nan 0.000 0.499 546 G N -1.019 107.835 108.800 0.090 0.000 2.295 546 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.287 546 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.287 546 G C 0.370 175.480 174.900 0.350 0.000 1.055 546 G CA 0.203 45.418 45.100 0.192 0.000 0.922 546 G HN 1.781 nan 8.290 nan 0.000 0.503 547 L N -3.122 118.208 121.223 0.178 0.000 3.843 547 L HA -0.253 4.087 4.340 -0.001 0.000 0.411 547 L C 2.015 179.147 176.870 0.437 0.000 1.205 547 L CA 1.125 56.124 54.840 0.264 0.000 0.945 547 L CB -1.510 40.767 42.059 0.364 0.000 1.929 547 L HN 2.104 nan 8.230 nan 0.000 0.934 548 G N -2.036 106.935 108.800 0.285 0.000 2.175 548 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.244 548 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.244 548 G C 0.835 175.861 174.900 0.210 0.000 0.982 548 G CA 0.560 45.800 45.100 0.234 0.000 0.641 548 G HN 0.953 nan 8.290 nan 0.000 0.527 549 A N -0.131 122.843 122.820 0.255 0.000 2.021 549 A HA 0.483 4.803 4.320 -0.001 0.000 0.216 549 A C 2.501 180.240 177.584 0.259 0.000 1.163 549 A CA 2.066 54.213 52.037 0.183 0.000 0.676 549 A CB -0.248 18.757 19.000 0.009 0.000 0.818 549 A HN 1.033 nan 8.150 nan 0.000 0.453 550 V N 0.208 120.255 119.914 0.221 0.000 2.282 550 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 550 V C 2.820 179.020 176.094 0.177 0.000 1.057 550 V CA 2.193 64.609 62.300 0.193 0.000 1.032 550 V CB -1.429 30.485 31.823 0.152 0.000 0.645 550 V HN 0.584 nan 8.190 nan 0.000 0.447 551 G N -0.713 108.176 108.800 0.149 0.000 2.418 551 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 551 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 551 G C 1.744 176.704 174.900 0.101 0.000 1.158 551 G CA 1.015 46.188 45.100 0.122 0.000 0.771 551 G HN 0.636 nan 8.290 nan 0.000 0.545 552 A N 0.032 122.898 122.820 0.077 0.000 1.969 552 A HA 0.239 4.559 4.320 -0.001 0.000 0.218 552 A C 1.642 179.072 177.584 -0.257 0.000 1.169 552 A CA 0.808 52.788 52.037 -0.095 0.000 0.635 552 A CB -0.311 18.579 19.000 -0.184 0.000 0.810 552 A HN 0.316 nan 8.150 nan 0.000 0.445 553 F N 0.067 120.079 119.950 0.104 0.000 2.684 553 F HA 0.181 4.708 4.527 -0.001 0.000 0.298 553 F C 1.922 177.795 175.800 0.121 0.000 1.120 553 F CA -0.097 57.980 58.000 0.129 0.000 1.332 553 F CB 0.138 39.151 39.000 0.022 0.000 0.986 553 F HN 0.288 nan 8.300 nan 0.000 0.524 554 R N 0.352 120.978 120.500 0.210 0.000 2.127 554 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 554 R C 1.027 177.439 176.300 0.186 0.000 1.134 554 R CA 1.871 58.073 56.100 0.169 0.000 0.975 554 R CB -0.668 29.707 30.300 0.124 0.000 0.865 554 R HN 0.343 nan 8.270 nan 0.000 0.447 555 E N 0.714 121.069 120.200 0.259 0.000 2.435 555 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 555 E C 1.687 178.529 176.600 0.404 0.000 1.029 555 E CA 0.082 56.681 56.400 0.330 0.000 0.865 555 E CB 0.044 29.982 29.700 0.398 0.000 0.833 555 E HN 0.166 nan 8.360 nan 0.000 0.510 556 L N 1.990 123.357 121.223 0.241 0.000 2.079 556 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 556 L C 2.389 179.290 176.870 0.052 0.000 1.081 556 L CA 1.926 56.726 54.840 -0.068 0.000 0.752 556 L CB -0.443 41.498 42.059 -0.197 0.000 0.896 556 L HN 0.150 nan 8.230 nan 0.000 0.433 557 Q N -1.726 118.118 119.800 0.073 0.000 2.439 557 Q HA -0.179 4.160 4.340 -0.001 0.000 0.211 557 Q C 1.173 177.198 176.000 0.042 0.000 0.978 557 Q CA 1.831 57.660 55.803 0.045 0.000 0.897 557 Q CB -0.757 28.005 28.738 0.040 0.000 0.956 557 Q HN 0.663 nan 8.270 nan 0.000 0.483 558 N N -0.548 118.193 118.700 0.068 0.000 2.336 558 N HA 0.036 4.775 4.740 -0.001 0.000 0.189 558 N C 0.684 176.076 175.510 -0.197 0.000 1.113 558 N CA 0.085 53.103 53.050 -0.052 0.000 0.858 558 N CB 0.317 38.762 38.487 -0.070 0.000 0.970 558 N HN 0.342 nan 8.380 nan 0.000 0.471 559 H N -1.718 117.380 119.070 0.047 0.000 3.091 559 H HA 0.204 4.760 4.556 0.000 0.000 0.249 559 H C 0.229 175.551 175.328 -0.010 0.000 0.985 559 H CA 0.577 56.656 56.048 0.051 0.000 1.177 559 H CB 1.416 31.247 29.762 0.115 0.000 1.456 559 H HN -0.024 nan 8.280 nan 0.000 0.467 560 T N 0.457 115.057 114.554 0.076 0.000 2.821 560 T HA 0.344 4.693 4.350 -0.001 0.000 0.306 560 T C -1.410 173.283 174.700 -0.011 0.000 1.313 560 T CA -0.732 61.372 62.100 0.008 0.000 1.012 560 T CB 2.496 71.357 68.868 -0.012 0.000 1.298 560 T HN -0.025 nan 8.240 nan 0.000 0.502 561 Q N 1.238 121.027 119.800 -0.018 0.000 2.633 561 Q HA 0.534 4.874 4.340 -0.001 0.000 0.292 561 Q C -0.163 175.829 176.000 -0.012 0.000 1.089 561 Q CA -0.927 54.865 55.803 -0.018 0.000 0.811 561 Q CB 1.833 30.560 28.738 -0.017 0.000 1.472 561 Q HN 0.717 nan 8.270 nan 0.000 0.464 562 M N -0.009 119.583 119.600 -0.014 0.000 2.207 562 M HA 0.430 4.909 4.480 -0.001 0.000 0.311 562 M C 0.584 176.896 176.300 0.021 0.000 1.127 562 M CA 0.589 55.887 55.300 -0.004 0.000 1.181 562 M CB 0.330 32.919 32.600 -0.018 0.000 1.409 562 M HN 0.805 nan 8.290 nan 0.000 0.461 563 G N -0.704 108.114 108.800 0.031 0.000 2.489 563 G HA2 0.645 4.605 3.960 -0.001 0.000 0.305 563 G HA3 0.645 4.605 3.960 -0.001 0.000 0.305 563 G C -1.540 173.269 174.900 -0.151 0.000 1.311 563 G CA -0.206 44.920 45.100 0.043 0.000 0.813 563 G HN 0.954 nan 8.290 nan 0.000 0.480 564 G N -1.245 107.329 108.800 -0.376 0.000 2.020 564 G HA2 0.801 4.760 3.960 -0.001 0.000 0.304 564 G HA3 0.801 4.760 3.960 -0.001 0.000 0.304 564 G C -0.222 174.055 174.900 -1.037 0.000 1.500 564 G CA 0.814 45.246 45.100 -1.112 0.000 1.120 564 G HN 2.041 nan 8.290 nan 0.000 0.555 565 G N -0.354 107.606 108.800 -1.400 0.000 2.325 565 G HA2 0.661 4.621 3.960 -0.001 0.000 0.295 565 G HA3 0.661 4.621 3.960 -0.001 0.000 0.295 565 G C -2.210 172.197 174.900 -0.821 0.000 1.274 565 G CA -0.209 44.266 45.100 -1.042 0.000 0.857 565 G HN 1.611 nan 8.290 nan 0.000 0.499 566 L N -0.437 120.651 121.223 -0.226 0.000 2.401 566 L HA 0.934 5.274 4.340 -0.001 0.000 0.266 566 L C -0.654 176.278 176.870 0.103 0.000 0.991 566 L CA -0.693 54.148 54.840 0.002 0.000 0.818 566 L CB 2.027 44.095 42.059 0.016 0.000 1.321 566 L HN 0.685 nan 8.230 nan 0.000 0.413 567 M N 4.500 124.126 119.600 0.044 0.000 2.395 567 M HA 0.596 5.076 4.480 -0.001 0.000 0.307 567 M C -1.460 174.557 176.300 -0.471 0.000 1.091 567 M CA -0.809 54.354 55.300 -0.228 0.000 0.919 567 M CB 2.287 34.816 32.600 -0.119 0.000 1.662 567 M HN 0.379 nan 8.290 nan 0.000 0.440 568 V N 3.399 122.782 119.914 -0.885 0.000 2.628 568 V HA 0.630 4.749 4.120 -0.001 0.000 0.306 568 V C -1.054 174.544 176.094 -0.828 0.000 1.045 568 V CA -0.500 61.345 62.300 -0.759 0.000 0.905 568 V CB 2.047 33.197 31.823 -1.121 0.000 0.997 568 V HN 0.645 nan 8.190 nan 0.000 0.436 569 F N 1.723 121.526 119.950 -0.244 0.000 2.593 569 F HA 0.865 5.392 4.527 -0.001 0.000 0.320 569 F C 0.351 175.981 175.800 -0.284 0.000 1.060 569 F CA -0.390 57.472 58.000 -0.230 0.000 0.940 569 F CB 2.366 41.222 39.000 -0.239 0.000 1.268 569 F HN 0.613 nan 8.300 nan 0.000 0.475 570 S N 0.544 116.174 115.700 -0.117 0.000 2.655 570 S HA 0.691 5.161 4.470 -0.001 0.000 0.266 570 S C -1.433 173.033 174.600 -0.222 0.000 1.149 570 S CA -1.092 56.902 58.200 -0.342 0.000 0.818 570 S CB 0.743 63.513 63.200 -0.717 0.000 1.130 570 S HN 0.579 nan 8.310 nan 0.000 0.476 571 L N 0.000 121.073 121.223 -0.249 0.000 2.949 571 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 571 L CA 0.000 54.749 54.840 -0.151 0.000 0.813 571 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 571 L HN 0.000 nan 8.230 nan 0.000 0.502