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 1vlo_1_A DATA FIRST_RESID 4 DATA SEQUENCE QTPLYEQHTL CGARXVDFHG WXXPLHYGSQ IDEHHAVRTD AGXFDVSHXT DATA SEQUENCE IVDLRGSRTR EFLRYLLAND VAKLTKSGKA LYSGXLNASG GVIDDLIVYY DATA SEQUENCE FTEDFFRLVV NSATREKDLS WITQHAEPFG IEITVRDDLS XIAVQGPNAQ DATA SEQUENCE AKAATLFNDA QRQAVEGXKP FFGVQAGDLF IATTGYTGEA GYEIALPNEK DATA SEQUENCE AADFWRALVE AGVKPCGLGA RDTLRLEAGX NLYGQEXDET ISPLAANXGW DATA SEQUENCE TIAWEPADRD FIGREALEVQ REHGTEKLVG LVXTEKGVLR NELPVRFTDA DATA SEQUENCE QGNQHEGIIT SGTFSPTLGY SIALARVPEG IGETAIVQIR NREXPVKVTK DATA SEQUENCE PVFVRNGKAV AGLC 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.209 176.000 0.349 0.000 1.003 4 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 4 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 5 T N 2.738 117.623 114.554 0.552 0.000 2.919 5 T HA 0.289 4.642 4.350 0.005 0.000 0.302 5 T C -1.744 173.113 174.700 0.261 0.000 1.031 5 T CA -1.057 61.316 62.100 0.456 0.000 1.127 5 T CB 0.650 69.745 68.868 0.379 0.000 0.952 5 T HN 0.426 nan 8.240 nan 0.000 0.540 6 P HA 0.016 nan 4.420 nan 0.000 0.221 6 P C 1.077 178.389 177.300 0.019 0.000 1.145 6 P CA 0.925 64.081 63.100 0.093 0.000 0.795 6 P CB 0.003 31.749 31.700 0.078 0.000 0.775 7 L N -3.162 118.023 121.223 -0.064 0.000 2.599 7 L HA -0.001 4.342 4.340 0.005 0.000 0.230 7 L C 2.080 178.681 176.870 -0.449 0.000 1.141 7 L CA 0.088 54.685 54.840 -0.405 0.000 0.877 7 L CB -0.675 40.920 42.059 -0.774 0.000 1.009 7 L HN -0.037 nan 8.230 nan 0.000 0.447 8 Y N 1.388 121.608 120.300 -0.133 0.000 2.128 8 Y HA -0.357 4.196 4.550 0.005 0.000 0.284 8 Y C 2.599 178.478 175.900 -0.036 0.000 1.154 8 Y CA 2.264 60.376 58.100 0.021 0.000 1.149 8 Y CB 0.125 38.633 38.460 0.080 0.000 0.976 8 Y HN 0.262 nan 8.280 nan 0.000 0.505 9 E N -0.718 119.526 120.200 0.074 0.000 2.077 9 E HA -0.254 4.099 4.350 0.005 0.000 0.193 9 E C 2.085 178.635 176.600 -0.083 0.000 0.989 9 E CA 1.298 57.711 56.400 0.022 0.000 0.800 9 E CB -0.007 29.730 29.700 0.061 0.000 0.746 9 E HN 0.498 nan 8.360 nan 0.000 0.452 10 Q N -0.045 119.639 119.800 -0.192 0.000 2.084 10 Q HA -0.179 4.164 4.340 0.005 0.000 0.202 10 Q C 2.105 178.001 176.000 -0.172 0.000 0.978 10 Q CA 1.250 56.925 55.803 -0.214 0.000 0.844 10 Q CB -0.601 27.882 28.738 -0.424 0.000 0.898 10 Q HN 0.526 nan 8.270 nan 0.000 0.426 11 H N 0.251 119.192 119.070 -0.215 0.000 2.352 11 H HA -0.092 4.467 4.556 0.005 0.000 0.299 11 H C 2.320 177.626 175.328 -0.036 0.000 1.097 11 H CA 2.104 58.117 56.048 -0.058 0.000 1.311 11 H CB -0.713 28.915 29.762 -0.223 0.000 1.377 11 H HN 0.478 nan 8.280 nan 0.000 0.504 12 T N -0.685 113.830 114.554 -0.064 0.000 2.821 12 T HA -0.073 4.280 4.350 0.005 0.000 0.267 12 T C 2.327 177.048 174.700 0.034 0.000 1.046 12 T CA 0.907 62.969 62.100 -0.063 0.000 1.139 12 T CB -0.680 68.119 68.868 -0.115 0.000 0.871 12 T HN 0.190 nan 8.240 nan 0.000 0.454 13 L N 0.294 121.546 121.223 0.048 0.000 2.191 13 L HA 0.021 4.364 4.340 0.005 0.000 0.212 13 L C 2.522 179.461 176.870 0.115 0.000 1.103 13 L CA 0.650 55.533 54.840 0.072 0.000 0.769 13 L CB -0.501 41.597 42.059 0.065 0.000 0.908 13 L HN 0.419 nan 8.230 nan 0.000 0.438 14 C N 0.278 119.692 119.300 0.189 0.000 2.626 14 C HA 0.292 4.756 4.460 0.005 0.000 0.266 14 C C 1.694 176.874 174.990 0.317 0.000 1.317 14 C CA 0.330 59.493 59.018 0.242 0.000 1.716 14 C CB -1.340 26.580 27.740 0.301 0.000 1.819 14 C HN 0.802 nan 8.230 nan 0.000 0.578 15 G N 0.862 109.798 108.800 0.227 0.000 2.149 15 G HA2 -0.032 3.931 3.960 0.005 0.000 0.235 15 G HA3 -0.032 3.931 3.960 0.005 0.000 0.235 15 G C 0.136 175.107 174.900 0.118 0.000 1.018 15 G CA 0.154 45.353 45.100 0.164 0.000 0.728 15 G HN 0.941 nan 8.290 nan 0.000 0.508 16 A N -0.497 122.351 122.820 0.047 0.000 2.540 16 A HA 0.650 4.973 4.320 0.005 0.000 0.239 16 A C 0.915 178.323 177.584 -0.293 0.000 1.061 16 A CA 0.822 52.658 52.037 -0.335 0.000 0.758 16 A CB 0.294 19.044 19.000 -0.418 0.000 0.991 16 A HN 0.624 nan 8.150 nan 0.000 0.502 20 D N 0.584 121.029 120.400 0.075 0.000 2.308 20 D HA 0.538 5.181 4.640 0.005 0.000 0.251 20 D C -1.076 175.309 176.300 0.141 0.000 1.127 20 D CA 0.047 54.109 54.000 0.104 0.000 0.876 20 D CB 1.145 41.973 40.800 0.046 0.000 1.176 20 D HN 0.749 nan 8.370 nan 0.000 0.446 21 F N 5.367 125.334 119.950 0.027 0.000 2.434 21 F HA 0.274 4.805 4.527 0.006 0.000 0.367 21 F C -0.396 175.467 175.800 0.106 0.000 1.093 21 F CA -0.559 57.415 58.000 -0.044 0.000 1.085 21 F CB 0.084 39.052 39.000 -0.053 0.000 1.322 21 F HN 0.548 nan 8.300 nan 0.000 0.452 22 H N 3.689 122.629 119.070 -0.217 0.000 2.713 22 H HA -0.196 4.363 4.556 0.005 0.000 0.311 22 H C 1.457 176.837 175.328 0.086 0.000 1.175 22 H CA 1.152 57.119 56.048 -0.135 0.000 1.143 22 H CB -1.255 28.313 29.762 -0.324 0.000 1.434 22 H HN 1.137 nan 8.280 nan 0.000 0.418 23 G N -2.303 106.568 108.800 0.119 0.000 2.217 23 G HA2 -0.283 3.680 3.960 0.005 0.000 0.246 23 G HA3 -0.283 3.680 3.960 0.005 0.000 0.246 23 G C 0.243 175.144 174.900 0.001 0.000 0.990 23 G CA 0.335 45.452 45.100 0.027 0.000 0.627 23 G HN 0.386 nan 8.290 nan 0.000 0.522 28 L N 2.359 123.412 121.223 -0.284 0.000 2.072 28 L HA 0.109 4.452 4.340 0.005 0.000 0.205 28 L C 0.544 177.387 176.870 -0.045 0.000 1.079 28 L CA 2.100 56.858 54.840 -0.136 0.000 0.752 28 L CB -0.418 41.577 42.059 -0.107 0.000 0.906 28 L HN 0.778 nan 8.230 nan 0.000 0.436 29 H N -6.375 112.589 119.070 -0.176 0.000 2.902 29 H HA 0.347 4.906 4.556 0.005 0.000 0.297 29 H C -1.312 173.873 175.328 -0.238 0.000 1.406 29 H CA -0.850 55.140 56.048 -0.097 0.000 1.134 29 H CB -0.066 29.705 29.762 0.016 0.000 1.833 29 H HN -0.114 nan 8.280 nan 0.000 0.527 30 Y N -0.135 120.304 120.300 0.233 0.000 2.706 30 Y HA 0.528 5.082 4.550 0.005 0.000 0.255 30 Y C 1.340 177.370 175.900 0.217 0.000 1.163 30 Y CA 0.269 58.457 58.100 0.148 0.000 1.174 30 Y CB 1.351 39.875 38.460 0.107 0.000 1.200 30 Y HN 1.131 nan 8.280 nan 0.000 0.544 31 G N -0.632 108.511 108.800 0.572 0.000 2.901 31 G HA2 -0.129 3.834 3.960 0.005 0.000 0.194 31 G HA3 -0.129 3.834 3.960 0.005 0.000 0.194 31 G C -0.057 174.865 174.900 0.036 0.000 1.020 31 G CA 0.057 45.332 45.100 0.292 0.000 0.787 31 G HN 0.217 nan 8.290 nan 0.000 0.477 32 S N 0.542 116.240 115.700 -0.004 0.000 2.536 32 S HA 0.424 4.897 4.470 0.005 0.000 0.246 32 S C 0.929 175.492 174.600 -0.063 0.000 1.077 32 S CA 0.760 58.888 58.200 -0.120 0.000 1.091 32 S CB 0.929 64.117 63.200 -0.019 0.000 1.148 32 S HN 0.757 nan 8.310 nan 0.000 0.447 33 Q N 4.563 124.272 119.800 -0.152 0.000 2.226 33 Q HA -0.061 4.283 4.340 0.005 0.000 0.204 33 Q C 1.180 177.196 176.000 0.026 0.000 0.975 33 Q CA 1.281 57.089 55.803 0.007 0.000 0.866 33 Q CB -0.136 28.618 28.738 0.028 0.000 0.915 33 Q HN 0.715 nan 8.270 nan 0.000 0.440 34 I N 1.969 122.530 120.570 -0.016 0.000 2.202 34 I HA -0.210 3.963 4.170 0.005 0.000 0.242 34 I C 1.499 177.655 176.117 0.066 0.000 1.091 34 I CA 1.369 62.661 61.300 -0.014 0.000 1.368 34 I CB -0.937 37.072 38.000 0.016 0.000 1.058 34 I HN 0.286 nan 8.210 nan 0.000 0.410 35 D N 0.823 121.284 120.400 0.101 0.000 2.144 35 D HA -0.173 4.470 4.640 0.005 0.000 0.199 35 D C 2.111 178.475 176.300 0.107 0.000 0.984 35 D CA 1.040 55.120 54.000 0.134 0.000 0.834 35 D CB -0.119 40.730 40.800 0.080 0.000 0.955 35 D HN 0.432 nan 8.370 nan 0.000 0.465 36 E N -0.526 119.725 120.200 0.084 0.000 2.072 36 E HA -0.189 4.164 4.350 0.005 0.000 0.191 36 E C 1.921 178.566 176.600 0.075 0.000 0.985 36 E CA 0.829 57.266 56.400 0.060 0.000 0.801 36 E CB -0.111 29.645 29.700 0.093 0.000 0.750 36 E HN 0.449 nan 8.360 nan 0.000 0.452 37 H N 0.152 119.212 119.070 -0.017 0.000 2.319 37 H HA -0.138 4.421 4.556 0.005 0.000 0.299 37 H C 1.981 177.262 175.328 -0.078 0.000 1.092 37 H CA 1.882 57.888 56.048 -0.070 0.000 1.302 37 H CB 0.128 29.762 29.762 -0.212 0.000 1.373 37 H HN 0.188 nan 8.280 nan 0.000 0.497 38 H N -0.534 118.650 119.070 0.189 0.000 2.457 38 H HA 0.041 4.600 4.556 0.005 0.000 0.294 38 H C 2.300 177.637 175.328 0.015 0.000 1.064 38 H CA 0.938 57.050 56.048 0.106 0.000 1.330 38 H CB -0.424 29.395 29.762 0.095 0.000 1.395 38 H HN 0.582 nan 8.280 nan 0.000 0.541 39 A N 0.626 123.506 122.820 0.101 0.000 1.902 39 A HA -0.105 4.218 4.320 0.005 0.000 0.217 39 A C 2.780 180.356 177.584 -0.013 0.000 1.181 39 A CA 1.515 53.563 52.037 0.019 0.000 0.623 39 A CB -0.749 18.236 19.000 -0.025 0.000 0.818 39 A HN 0.217 nan 8.150 nan 0.000 0.443 40 V N 0.022 119.921 119.914 -0.026 0.000 2.453 40 V HA -0.173 3.950 4.120 0.005 0.000 0.247 40 V C 2.624 178.693 176.094 -0.041 0.000 1.048 40 V CA 1.740 64.026 62.300 -0.023 0.000 1.049 40 V CB -0.734 31.103 31.823 0.023 0.000 0.672 40 V HN 0.450 nan 8.190 nan 0.000 0.457 41 R N 0.560 121.025 120.500 -0.059 0.000 2.148 41 R HA -0.079 4.265 4.340 0.005 0.000 0.227 41 R C 2.139 178.440 176.300 0.003 0.000 1.103 41 R CA 1.845 57.927 56.100 -0.030 0.000 0.983 41 R CB -0.530 29.780 30.300 0.015 0.000 0.874 41 R HN 0.737 nan 8.270 nan 0.000 0.451 42 T N -4.086 110.475 114.554 0.011 0.000 2.958 42 T HA 0.124 4.477 4.350 0.005 0.000 0.256 42 T C 0.685 175.375 174.700 -0.017 0.000 0.983 42 T CA -0.126 61.975 62.100 0.002 0.000 0.924 42 T CB 0.663 69.538 68.868 0.012 0.000 1.136 42 T HN -0.037 nan 8.240 nan 0.000 0.506 43 D N 1.333 121.717 120.400 -0.025 0.000 2.640 43 D HA 0.596 5.239 4.640 0.005 0.000 0.120 43 D C -1.234 175.033 176.300 -0.055 0.000 1.354 43 D CA 0.534 54.509 54.000 -0.043 0.000 1.528 43 D CB 1.054 41.827 40.800 -0.045 0.000 1.963 43 D HN 0.419 nan 8.370 nan 0.000 0.191 44 A N 0.036 122.814 122.820 -0.070 0.000 2.513 44 A HA 0.695 5.018 4.320 0.005 0.000 0.296 44 A C -0.233 177.281 177.584 -0.117 0.000 1.052 44 A CA 0.103 52.090 52.037 -0.084 0.000 0.714 44 A CB 1.609 20.547 19.000 -0.103 0.000 1.279 44 A HN 0.442 nan 8.150 nan 0.000 0.397 48 D N 2.286 123.045 120.400 0.598 0.000 2.338 48 D HA 0.366 5.009 4.640 0.005 0.000 0.255 48 D C 0.213 176.594 176.300 0.135 0.000 1.237 48 D CA 0.157 54.382 54.000 0.376 0.000 0.883 48 D CB 1.398 42.397 40.800 0.331 0.000 1.087 48 D HN 0.424 nan 8.370 nan 0.000 0.485 49 V N 1.525 121.420 119.914 -0.031 0.000 2.887 49 V HA 0.254 4.378 4.120 0.005 0.000 0.370 49 V C 1.072 176.840 176.094 -0.542 0.000 1.322 49 V CA -0.416 61.601 62.300 -0.472 0.000 1.267 49 V CB 0.053 31.745 31.823 -0.219 0.000 1.344 49 V HN 0.322 nan 8.190 nan 0.000 0.573 50 S N 0.984 116.454 115.700 -0.383 0.000 2.522 50 S HA 0.034 4.507 4.470 0.005 0.000 0.227 50 S C 0.943 175.241 174.600 -0.503 0.000 0.986 50 S CA 0.910 58.947 58.200 -0.271 0.000 0.929 50 S CB -0.524 62.626 63.200 -0.082 0.000 0.769 50 S HN 1.040 nan 8.310 nan 0.000 0.529 54 I N 2.953 123.552 120.570 0.048 0.000 2.331 54 I HA 0.546 4.719 4.170 0.005 0.000 0.292 54 I C -0.246 175.907 176.117 0.059 0.000 0.998 54 I CA -0.851 60.473 61.300 0.040 0.000 1.267 54 I CB 1.393 39.388 38.000 -0.007 0.000 1.386 54 I HN 0.282 nan 8.210 nan 0.000 0.476 55 V N 5.399 125.363 119.914 0.084 0.000 2.378 55 V HA 0.298 4.421 4.120 0.005 0.000 0.288 55 V C -0.604 175.583 176.094 0.154 0.000 1.016 55 V CA -0.772 61.592 62.300 0.106 0.000 0.840 55 V CB 1.632 33.521 31.823 0.110 0.000 0.994 55 V HN 0.566 nan 8.190 nan 0.000 0.431 56 D N 4.682 125.182 120.400 0.168 0.000 2.225 56 D HA 0.581 5.224 4.640 0.005 0.000 0.248 56 D C -0.417 176.029 176.300 0.244 0.000 1.096 56 D CA 0.013 54.182 54.000 0.282 0.000 0.863 56 D CB 1.941 42.895 40.800 0.257 0.000 1.156 56 D HN 0.341 nan 8.370 nan 0.000 0.450 57 L N 3.069 124.504 121.223 0.354 0.000 2.333 57 L HA 0.532 4.875 4.340 0.005 0.000 0.280 57 L C 0.154 177.221 176.870 0.328 0.000 1.004 57 L CA -0.849 54.163 54.840 0.287 0.000 0.820 57 L CB 1.300 43.538 42.059 0.297 0.000 1.247 57 L HN 0.016 nan 8.230 nan 0.000 0.416 58 R N 2.313 122.918 120.500 0.175 0.000 2.686 58 R HA 0.881 5.225 4.340 0.005 0.000 0.286 58 R C -0.416 175.950 176.300 0.110 0.000 0.969 58 R CA -0.992 55.192 56.100 0.140 0.000 0.898 58 R CB 2.207 32.507 30.300 -0.001 0.000 1.183 58 R HN 0.823 nan 8.270 nan 0.000 0.456 59 G N -0.246 108.634 108.800 0.133 0.000 2.307 59 G HA2 -0.109 3.855 3.960 0.005 0.000 0.348 59 G HA3 -0.109 3.855 3.960 0.005 0.000 0.348 59 G C 0.336 175.320 174.900 0.140 0.000 1.603 59 G CA -0.102 45.061 45.100 0.104 0.000 0.961 59 G HN 0.468 nan 8.290 nan 0.000 0.686 60 S N 0.110 115.880 115.700 0.117 0.000 2.419 60 S HA -0.089 4.384 4.470 0.005 0.000 0.233 60 S C 1.628 176.310 174.600 0.136 0.000 1.016 60 S CA 1.387 59.664 58.200 0.129 0.000 0.974 60 S CB -0.084 63.176 63.200 0.099 0.000 0.786 60 S HN 0.677 nan 8.310 nan 0.000 0.492 61 R N 0.789 121.367 120.500 0.130 0.000 2.426 61 R HA 0.231 4.574 4.340 0.005 0.000 0.263 61 R C 1.207 177.554 176.300 0.079 0.000 0.961 61 R CA 0.440 56.626 56.100 0.144 0.000 1.086 61 R CB -0.345 30.099 30.300 0.240 0.000 1.186 61 R HN 0.392 nan 8.270 nan 0.000 0.537 62 T N 1.044 115.641 114.554 0.072 0.000 2.746 62 T HA -0.183 4.170 4.350 0.005 0.000 0.267 62 T C 1.784 176.268 174.700 -0.360 0.000 1.039 62 T CA 1.196 63.274 62.100 -0.037 0.000 1.142 62 T CB -0.049 68.879 68.868 0.101 0.000 0.866 62 T HN 0.322 nan 8.240 nan 0.000 0.444 63 R N 0.864 121.153 120.500 -0.351 0.000 2.073 63 R HA -0.103 4.241 4.340 0.005 0.000 0.234 63 R C 2.467 178.590 176.300 -0.295 0.000 1.134 63 R CA 1.661 57.484 56.100 -0.461 0.000 0.952 63 R CB -0.193 30.069 30.300 -0.063 0.000 0.850 63 R HN 0.494 nan 8.270 nan 0.000 0.433 64 E N -0.377 119.734 120.200 -0.147 0.000 2.070 64 E HA -0.253 4.100 4.350 0.005 0.000 0.197 64 E C 1.754 178.149 176.600 -0.340 0.000 1.004 64 E CA 1.610 57.947 56.400 -0.105 0.000 0.805 64 E CB -0.271 29.477 29.700 0.080 0.000 0.744 64 E HN 0.320 nan 8.360 nan 0.000 0.451 65 F N 1.425 120.889 119.950 -0.809 0.000 2.065 65 F HA -0.209 4.321 4.527 0.005 0.000 0.298 65 F C 1.908 177.364 175.800 -0.573 0.000 1.112 65 F CA 1.579 58.848 58.000 -1.219 0.000 1.212 65 F CB -0.580 37.904 39.000 -0.860 0.000 0.975 65 F HN 0.012 nan 8.300 nan 0.000 0.476 66 L N -0.037 120.741 121.223 -0.742 0.000 2.201 66 L HA -0.132 4.211 4.340 0.005 0.000 0.212 66 L C 2.589 179.161 176.870 -0.496 0.000 1.105 66 L CA 0.999 55.382 54.840 -0.763 0.000 0.775 66 L CB -0.604 41.071 42.059 -0.641 0.000 0.913 66 L HN 0.069 nan 8.230 nan 0.000 0.440 67 R N -1.149 119.144 120.500 -0.345 0.000 2.193 67 R HA -0.195 4.148 4.340 0.005 0.000 0.229 67 R C 2.070 178.325 176.300 -0.074 0.000 1.110 67 R CA 1.340 57.324 56.100 -0.194 0.000 0.988 67 R CB -0.226 30.012 30.300 -0.105 0.000 0.871 67 R HN 0.337 nan 8.270 nan 0.000 0.458 68 Y N 0.374 120.540 120.300 -0.224 0.000 2.389 68 Y HA 0.004 4.557 4.550 0.004 0.000 0.292 68 Y C 1.859 177.675 175.900 -0.139 0.000 1.117 68 Y CA 0.438 58.488 58.100 -0.084 0.000 1.195 68 Y CB -0.067 38.392 38.460 -0.001 0.000 1.076 68 Y HN -0.096 nan 8.280 nan 0.000 0.548 69 L N 0.234 121.159 121.223 -0.496 0.000 2.072 69 L HA 0.066 4.409 4.340 0.005 0.000 0.205 69 L C 0.181 176.826 176.870 -0.375 0.000 1.079 69 L CA 1.304 55.814 54.840 -0.550 0.000 0.752 69 L CB -0.262 41.325 42.059 -0.788 0.000 0.906 69 L HN 0.088 nan 8.230 nan 0.000 0.436 70 L N -1.675 119.309 121.223 -0.398 0.000 2.334 70 L HA 0.437 4.781 4.340 0.005 0.000 0.272 70 L C 1.143 177.671 176.870 -0.571 0.000 1.020 70 L CA -0.046 54.551 54.840 -0.405 0.000 0.812 70 L CB 1.408 43.227 42.059 -0.400 0.000 1.264 70 L HN -0.064 nan 8.230 nan 0.000 0.439 71 A N 1.195 123.623 122.820 -0.654 0.000 2.081 71 A HA 0.020 4.343 4.320 0.005 0.000 0.214 71 A C 0.987 177.981 177.584 -0.984 0.000 1.158 71 A CA 0.332 51.703 52.037 -1.110 0.000 0.724 71 A CB -0.231 18.338 19.000 -0.719 0.000 0.826 71 A HN 0.750 nan 8.150 nan 0.000 0.463 72 N N 0.728 119.032 118.700 -0.661 0.000 2.317 72 N HA 0.126 4.870 4.740 0.005 0.000 0.245 72 N C -1.360 173.874 175.510 -0.460 0.000 1.294 72 N CA -0.046 52.695 53.050 -0.514 0.000 0.924 72 N CB 0.593 38.834 38.487 -0.409 0.000 1.186 72 N HN 0.145 nan 8.380 nan 0.000 0.495 73 D N 0.503 120.709 120.400 -0.323 0.000 2.453 73 D HA 0.134 4.777 4.640 0.005 0.000 0.238 73 D C 0.922 177.115 176.300 -0.177 0.000 1.088 73 D CA -0.573 53.278 54.000 -0.248 0.000 0.854 73 D CB 0.817 41.506 40.800 -0.185 0.000 1.076 73 D HN 0.278 nan 8.370 nan 0.000 0.533 74 V N 2.369 122.178 119.914 -0.176 0.000 3.383 74 V HA 0.044 4.167 4.120 0.005 0.000 0.272 74 V C 1.912 177.955 176.094 -0.084 0.000 1.181 74 V CA 1.283 63.520 62.300 -0.105 0.000 1.171 74 V CB -0.893 30.886 31.823 -0.073 0.000 0.800 74 V HN 0.480 nan 8.190 nan 0.000 0.515 75 A N 0.846 123.606 122.820 -0.100 0.000 2.076 75 A HA -0.163 4.160 4.320 0.005 0.000 0.220 75 A C 2.231 179.762 177.584 -0.089 0.000 1.160 75 A CA 1.917 53.902 52.037 -0.087 0.000 0.653 75 A CB -0.515 18.448 19.000 -0.062 0.000 0.801 75 A HN 0.639 nan 8.150 nan 0.000 0.455 76 K N -0.528 119.823 120.400 -0.082 0.000 2.439 76 K HA 0.122 4.445 4.320 0.005 0.000 0.197 76 K C -0.313 176.243 176.600 -0.074 0.000 1.041 76 K CA 0.190 56.438 56.287 -0.064 0.000 0.970 76 K CB -0.161 32.307 32.500 -0.055 0.000 0.773 76 K HN 0.440 nan 8.250 nan 0.000 0.479 77 L N 2.175 123.332 121.223 -0.111 0.000 2.334 77 L HA 0.098 4.441 4.340 0.005 0.000 0.286 77 L C 1.040 177.759 176.870 -0.252 0.000 1.108 77 L CA -0.255 54.508 54.840 -0.129 0.000 0.875 77 L CB 0.411 42.411 42.059 -0.098 0.000 1.246 77 L HN 0.145 nan 8.230 nan 0.000 0.439 78 T N -2.059 112.445 114.554 -0.082 0.000 2.971 78 T HA 0.158 4.511 4.350 0.005 0.000 0.252 78 T C 0.704 175.511 174.700 0.178 0.000 1.022 78 T CA -0.249 61.826 62.100 -0.042 0.000 0.980 78 T CB 0.284 69.148 68.868 -0.007 0.000 1.044 78 T HN 0.278 nan 8.240 nan 0.000 0.501 79 K N 2.319 122.870 120.400 0.252 0.000 2.183 79 K HA 0.531 4.854 4.320 0.005 0.000 0.274 79 K C -0.164 176.675 176.600 0.398 0.000 1.009 79 K CA -0.405 56.085 56.287 0.338 0.000 0.888 79 K CB 1.685 34.422 32.500 0.395 0.000 1.078 79 K HN 0.115 nan 8.250 nan 0.000 0.459 80 S N 1.389 117.246 115.700 0.261 0.000 2.563 80 S HA 0.136 4.609 4.470 0.005 0.000 0.294 80 S C 1.278 175.985 174.600 0.178 0.000 1.279 80 S CA 1.450 59.639 58.200 -0.017 0.000 1.069 80 S CB -0.224 62.941 63.200 -0.059 0.000 0.828 80 S HN 0.891 nan 8.310 nan 0.000 0.497 81 G N 3.350 112.205 108.800 0.092 0.000 2.217 81 G HA2 -0.255 3.708 3.960 0.005 0.000 0.246 81 G HA3 -0.255 3.708 3.960 0.005 0.000 0.246 81 G C 0.084 175.070 174.900 0.143 0.000 0.990 81 G CA 0.466 45.757 45.100 0.318 0.000 0.627 81 G HN 0.866 nan 8.290 nan 0.000 0.522 82 K N 1.503 121.805 120.400 -0.163 0.000 2.382 82 K HA 0.669 4.993 4.320 0.005 0.000 0.275 82 K C 0.447 176.844 176.600 -0.338 0.000 1.009 82 K CA 0.786 56.679 56.287 -0.657 0.000 0.970 82 K CB 0.676 32.883 32.500 -0.488 0.000 0.934 82 K HN 0.976 nan 8.250 nan 0.000 0.479 83 A N 3.616 126.208 122.820 -0.380 0.000 2.384 83 A HA 0.780 5.104 4.320 0.005 0.000 0.312 83 A C -1.451 176.072 177.584 -0.102 0.000 1.113 83 A CA -0.804 50.983 52.037 -0.418 0.000 0.779 83 A CB 0.653 19.116 19.000 -0.896 0.000 1.307 83 A HN 0.659 nan 8.150 nan 0.000 0.436 84 L N -1.695 119.475 121.223 -0.089 0.000 2.359 84 L HA 0.789 5.132 4.340 0.005 0.000 0.256 84 L C -0.837 176.125 176.870 0.154 0.000 1.026 84 L CA -0.937 53.991 54.840 0.147 0.000 0.828 84 L CB 1.140 43.216 42.059 0.029 0.000 1.406 84 L HN 0.653 nan 8.230 nan 0.000 0.413 85 Y N 0.297 120.692 120.300 0.159 0.000 2.330 85 Y HA 0.781 5.334 4.550 0.006 0.000 0.336 85 Y C -0.190 175.615 175.900 -0.159 0.000 1.036 85 Y CA 0.010 58.144 58.100 0.057 0.000 1.125 85 Y CB 1.546 40.145 38.460 0.230 0.000 1.194 85 Y HN 0.937 nan 8.280 nan 0.000 0.469 86 S N 3.532 118.821 115.700 -0.686 0.000 2.556 86 S HA 0.744 5.218 4.470 0.005 0.000 0.271 86 S C -0.330 173.838 174.600 -0.719 0.000 1.135 86 S CA -0.227 57.563 58.200 -0.682 0.000 0.858 86 S CB 0.932 63.865 63.200 -0.444 0.000 1.114 86 S HN 1.190 nan 8.310 nan 0.000 0.468 90 N N 0.490 119.069 118.700 -0.203 0.000 2.405 90 N HA 0.500 5.244 4.740 0.005 0.000 0.269 90 N C 0.679 176.181 175.510 -0.014 0.000 1.249 90 N CA -0.091 52.858 53.050 -0.168 0.000 0.974 90 N CB 0.855 39.195 38.487 -0.246 0.000 1.204 90 N HN 0.687 nan 8.380 nan 0.000 0.565 91 A N -0.536 122.323 122.820 0.065 0.000 2.067 91 A HA -0.065 4.259 4.320 0.005 0.000 0.219 91 A C 1.675 179.263 177.584 0.007 0.000 1.158 91 A CA 1.127 53.193 52.037 0.050 0.000 0.661 91 A CB -0.969 18.088 19.000 0.095 0.000 0.801 91 A HN 0.649 nan 8.150 nan 0.000 0.452 92 S N -1.481 114.218 115.700 -0.002 0.000 2.603 92 S HA 0.325 4.798 4.470 0.005 0.000 0.220 92 S C 1.446 176.034 174.600 -0.021 0.000 0.967 92 S CA 0.785 58.977 58.200 -0.012 0.000 0.920 92 S CB -0.081 63.113 63.200 -0.011 0.000 0.773 92 S HN 1.550 nan 8.310 nan 0.000 0.529 93 G N 1.168 109.952 108.800 -0.026 0.000 2.143 93 G HA2 -0.183 3.780 3.960 0.005 0.000 0.249 93 G HA3 -0.183 3.780 3.960 0.005 0.000 0.249 93 G C 0.294 175.177 174.900 -0.028 0.000 0.981 93 G CA -0.163 44.923 45.100 -0.022 0.000 0.665 93 G HN 0.796 nan 8.290 nan 0.000 0.528 94 G N -1.175 107.601 108.800 -0.041 0.000 2.537 94 G HA2 0.612 4.575 3.960 0.005 0.000 0.273 94 G HA3 0.612 4.575 3.960 0.005 0.000 0.273 94 G C 0.051 174.917 174.900 -0.058 0.000 1.189 94 G CA 0.030 45.106 45.100 -0.041 0.000 0.881 94 G HN 0.929 nan 8.290 nan 0.000 0.535 95 V N 1.812 121.715 119.914 -0.018 0.000 2.385 95 V HA 0.150 4.274 4.120 0.005 0.000 0.269 95 V C 1.173 177.305 176.094 0.064 0.000 1.043 95 V CA -0.228 62.079 62.300 0.012 0.000 0.906 95 V CB 1.009 32.889 31.823 0.095 0.000 0.995 95 V HN 0.687 nan 8.190 nan 0.000 0.467 96 I N 2.039 122.524 120.570 -0.142 0.000 2.333 96 I HA 0.061 4.235 4.170 0.005 0.000 0.246 96 I C 0.771 176.612 176.117 -0.460 0.000 1.106 96 I CA 1.321 62.450 61.300 -0.286 0.000 1.411 96 I CB 0.216 37.888 38.000 -0.548 0.000 1.082 96 I HN 0.654 nan 8.210 nan 0.000 0.420 97 D N -0.804 119.358 120.400 -0.397 0.000 2.710 97 D HA 0.151 4.794 4.640 0.005 0.000 0.276 97 D C -1.986 174.168 176.300 -0.243 0.000 1.267 97 D CA -0.535 53.140 54.000 -0.541 0.000 0.772 97 D CB 1.518 42.020 40.800 -0.497 0.000 1.299 97 D HN 0.016 nan 8.370 nan 0.000 0.421 98 D N 0.262 120.567 120.400 -0.158 0.000 2.299 98 D HA 0.684 5.328 4.640 0.005 0.000 0.243 98 D C -0.321 175.905 176.300 -0.124 0.000 0.982 98 D CA -0.503 53.394 54.000 -0.171 0.000 0.924 98 D CB 1.590 42.348 40.800 -0.070 0.000 1.238 98 D HN 0.404 nan 8.370 nan 0.000 0.484 99 L N -2.804 118.318 121.223 -0.168 0.000 2.838 99 L HA 0.582 4.925 4.340 0.005 0.000 0.266 99 L C -1.649 175.199 176.870 -0.035 0.000 1.040 99 L CA -1.082 53.715 54.840 -0.071 0.000 0.906 99 L CB 1.041 43.039 42.059 -0.102 0.000 1.501 99 L HN 0.288 nan 8.230 nan 0.000 0.407 100 I N 1.801 122.359 120.570 -0.021 0.000 2.412 100 I HA 0.708 4.881 4.170 0.005 0.000 0.296 100 I C -0.432 175.584 176.117 -0.168 0.000 0.987 100 I CA -0.781 60.449 61.300 -0.117 0.000 1.180 100 I CB 1.745 39.621 38.000 -0.207 0.000 1.340 100 I HN 0.607 nan 8.210 nan 0.000 0.455 101 V N 7.931 127.691 119.914 -0.256 0.000 2.588 101 V HA 0.520 4.643 4.120 0.005 0.000 0.304 101 V C -1.464 174.433 176.094 -0.329 0.000 1.042 101 V CA -0.386 61.813 62.300 -0.168 0.000 0.877 101 V CB 1.944 33.720 31.823 -0.079 0.000 0.996 101 V HN 0.521 nan 8.190 nan 0.000 0.425 102 Y N 5.883 126.067 120.300 -0.194 0.000 2.360 102 Y HA 0.539 5.093 4.550 0.005 0.000 0.337 102 Y C -0.420 175.053 175.900 -0.711 0.000 1.039 102 Y CA -0.540 57.275 58.100 -0.474 0.000 1.109 102 Y CB 1.594 39.620 38.460 -0.724 0.000 1.201 102 Y HN 0.740 nan 8.280 nan 0.000 0.458 103 Y N 3.297 123.146 120.300 -0.752 0.000 2.328 103 Y HA 0.424 4.977 4.550 0.005 0.000 0.337 103 Y C -0.970 174.344 175.900 -0.977 0.000 1.008 103 Y CA -1.537 55.866 58.100 -1.163 0.000 1.129 103 Y CB 0.384 38.383 38.460 -0.767 0.000 1.185 103 Y HN 0.567 nan 8.280 nan 0.000 0.476 104 F N 1.327 120.628 119.950 -1.082 0.000 2.536 104 F HA 0.266 4.797 4.527 0.006 0.000 0.278 104 F C 1.071 176.293 175.800 -0.963 0.000 0.945 104 F CA 0.781 58.236 58.000 -0.908 0.000 1.244 104 F CB -0.405 38.131 39.000 -0.774 0.000 1.118 104 F HN 0.477 nan 8.300 nan 0.000 0.725 105 T N -2.965 111.345 114.554 -0.406 0.000 2.838 105 T HA 0.308 4.661 4.350 0.005 0.000 0.292 105 T C 0.518 175.373 174.700 0.259 0.000 1.113 105 T CA -0.590 61.455 62.100 -0.091 0.000 1.008 105 T CB 1.950 70.884 68.868 0.109 0.000 1.259 105 T HN -0.064 nan 8.240 nan 0.000 0.520 106 E N 0.168 120.606 120.200 0.397 0.000 2.338 106 E HA -0.074 4.279 4.350 0.005 0.000 0.197 106 E C 0.720 177.577 176.600 0.429 0.000 1.007 106 E CA 1.036 57.711 56.400 0.459 0.000 0.849 106 E CB -0.132 29.752 29.700 0.306 0.000 0.774 106 E HN 0.770 nan 8.360 nan 0.000 0.506 107 D N -1.108 119.505 120.400 0.354 0.000 2.363 107 D HA -0.004 4.639 4.640 0.005 0.000 0.214 107 D C -1.033 175.529 176.300 0.437 0.000 1.093 107 D CA -0.101 54.090 54.000 0.318 0.000 0.837 107 D CB 0.270 41.193 40.800 0.204 0.000 0.948 107 D HN -0.118 nan 8.370 nan 0.000 0.507 108 F N 0.879 121.017 119.950 0.314 0.000 2.991 108 F HA 0.346 4.876 4.527 0.005 0.000 0.355 108 F C -2.016 173.950 175.800 0.277 0.000 1.262 108 F CA -1.379 56.799 58.000 0.297 0.000 1.127 108 F CB -0.157 38.962 39.000 0.199 0.000 1.447 108 F HN -0.342 nan 8.300 nan 0.000 0.584 109 F N 4.170 124.304 119.950 0.308 0.000 2.594 109 F HA 0.746 5.277 4.527 0.006 0.000 0.335 109 F C -0.148 175.691 175.800 0.065 0.000 1.058 109 F CA -0.993 56.999 58.000 -0.014 0.000 0.981 109 F CB 1.847 40.871 39.000 0.040 0.000 1.289 109 F HN 0.430 nan 8.300 nan 0.000 0.490 110 R N 1.614 122.191 120.500 0.128 0.000 2.604 110 R HA 0.726 5.069 4.340 0.005 0.000 0.281 110 R C -2.269 174.153 176.300 0.202 0.000 1.020 110 R CA -0.512 55.703 56.100 0.191 0.000 0.899 110 R CB 1.490 31.879 30.300 0.149 0.000 1.205 110 R HN 0.745 nan 8.270 nan 0.000 0.450 111 L N 3.487 124.812 121.223 0.169 0.000 2.330 111 L HA 0.690 5.033 4.340 0.005 0.000 0.271 111 L C -0.719 176.223 176.870 0.120 0.000 1.013 111 L CA -1.372 53.539 54.840 0.119 0.000 0.816 111 L CB 2.201 44.305 42.059 0.076 0.000 1.287 111 L HN 0.312 nan 8.230 nan 0.000 0.435 112 V N 2.422 122.396 119.914 0.099 0.000 2.483 112 V HA 0.584 4.707 4.120 0.005 0.000 0.297 112 V C -0.210 175.905 176.094 0.035 0.000 1.027 112 V CA -0.632 61.718 62.300 0.083 0.000 0.855 112 V CB 2.015 33.913 31.823 0.125 0.000 0.995 112 V HN 0.563 nan 8.190 nan 0.000 0.424 113 V N 1.654 121.584 119.914 0.026 0.000 3.102 113 V HA 0.716 4.840 4.120 0.005 0.000 0.312 113 V C -0.355 175.746 176.094 0.012 0.000 1.135 113 V CA -0.958 61.340 62.300 -0.002 0.000 1.022 113 V CB 2.352 34.165 31.823 -0.018 0.000 1.056 113 V HN 0.684 nan 8.190 nan 0.000 0.436 114 N N 1.179 119.874 118.700 -0.008 0.000 2.467 114 N HA 0.212 4.955 4.740 0.005 0.000 0.262 114 N C 1.279 176.805 175.510 0.027 0.000 1.234 114 N CA 0.563 53.630 53.050 0.028 0.000 0.952 114 N CB 1.742 40.227 38.487 -0.003 0.000 1.158 114 N HN 0.916 nan 8.380 nan 0.000 0.463 115 S N 1.501 117.254 115.700 0.089 0.000 2.359 115 S HA -0.177 4.296 4.470 0.005 0.000 0.224 115 S C 1.835 176.432 174.600 -0.004 0.000 1.035 115 S CA 1.674 59.962 58.200 0.147 0.000 1.018 115 S CB -0.192 63.196 63.200 0.314 0.000 0.876 115 S HN 0.666 nan 8.310 nan 0.000 0.448 116 A N 0.294 122.957 122.820 -0.261 0.000 1.978 116 A HA -0.080 4.243 4.320 0.005 0.000 0.220 116 A C 2.190 179.669 177.584 -0.176 0.000 1.170 116 A CA 2.215 54.009 52.037 -0.406 0.000 0.636 116 A CB -0.984 17.469 19.000 -0.912 0.000 0.810 116 A HN 0.760 nan 8.150 nan 0.000 0.448 117 T N -3.771 110.692 114.554 -0.151 0.000 3.044 117 T HA 0.202 4.555 4.350 0.005 0.000 0.260 117 T C 1.500 176.154 174.700 -0.076 0.000 1.019 117 T CA 0.325 62.340 62.100 -0.143 0.000 0.921 117 T CB 0.056 68.755 68.868 -0.282 0.000 1.053 117 T HN 0.498 nan 8.240 nan 0.000 0.533 118 R N 1.764 122.252 120.500 -0.021 0.000 2.094 118 R HA -0.162 4.181 4.340 0.005 0.000 0.239 118 R C 1.889 178.210 176.300 0.036 0.000 1.137 118 R CA 1.933 58.050 56.100 0.028 0.000 0.943 118 R CB -0.159 30.190 30.300 0.081 0.000 0.850 118 R HN 0.280 nan 8.270 nan 0.000 0.433 119 E N 0.641 120.862 120.200 0.036 0.000 2.107 119 E HA -0.184 4.170 4.350 0.005 0.000 0.191 119 E C 1.862 178.491 176.600 0.049 0.000 0.982 119 E CA 0.995 57.421 56.400 0.044 0.000 0.809 119 E CB -0.220 29.503 29.700 0.039 0.000 0.756 119 E HN 0.412 nan 8.360 nan 0.000 0.459 120 K N 0.956 121.372 120.400 0.027 0.000 2.032 120 K HA -0.185 4.138 4.320 0.005 0.000 0.209 120 K C 1.498 178.140 176.600 0.070 0.000 1.048 120 K CA 1.757 58.064 56.287 0.032 0.000 0.927 120 K CB 0.061 32.544 32.500 -0.027 0.000 0.712 120 K HN -0.102 nan 8.250 nan 0.000 0.441 121 D N 0.849 121.267 120.400 0.031 0.000 2.097 121 D HA -0.143 4.500 4.640 0.005 0.000 0.195 121 D C 1.994 178.392 176.300 0.162 0.000 0.989 121 D CA 0.996 55.041 54.000 0.076 0.000 0.827 121 D CB -0.172 40.632 40.800 0.007 0.000 0.966 121 D HN 0.216 nan 8.370 nan 0.000 0.456 122 L N 0.439 121.732 121.223 0.115 0.000 2.046 122 L HA -0.159 4.184 4.340 0.005 0.000 0.208 122 L C 2.448 179.396 176.870 0.130 0.000 1.077 122 L CA 0.914 55.824 54.840 0.116 0.000 0.747 122 L CB -0.288 41.820 42.059 0.082 0.000 0.896 122 L HN -0.038 nan 8.230 nan 0.000 0.432 123 S N -1.201 114.581 115.700 0.137 0.000 2.368 123 S HA -0.199 4.274 4.470 0.005 0.000 0.224 123 S C 1.573 176.286 174.600 0.188 0.000 1.029 123 S CA 1.043 59.322 58.200 0.131 0.000 0.988 123 S CB -0.339 62.935 63.200 0.123 0.000 0.838 123 S HN 0.534 nan 8.310 nan 0.000 0.462 124 W N 2.029 123.369 121.300 0.067 0.000 2.379 124 W HA -0.086 4.576 4.660 0.003 0.000 0.307 124 W C 1.716 178.374 176.519 0.233 0.000 1.200 124 W CA 0.994 58.425 57.345 0.143 0.000 1.297 124 W CB -0.422 29.116 29.460 0.130 0.000 1.140 124 W HN 0.249 nan 8.180 nan 0.000 0.507 125 I N 0.709 121.482 120.570 0.339 0.000 2.163 125 I HA -0.358 3.815 4.170 0.005 0.000 0.243 125 I C 2.435 178.649 176.117 0.163 0.000 1.085 125 I CA 1.965 63.451 61.300 0.311 0.000 1.347 125 I CB -1.036 37.138 38.000 0.291 0.000 1.044 125 I HN -0.133 nan 8.210 nan 0.000 0.408 126 T N 0.012 114.612 114.554 0.076 0.000 2.665 126 T HA -0.317 4.037 4.350 0.005 0.000 0.268 126 T C 1.837 176.482 174.700 -0.092 0.000 1.035 126 T CA 1.855 63.946 62.100 -0.015 0.000 1.151 126 T CB -0.340 68.527 68.868 -0.002 0.000 0.862 126 T HN 0.447 nan 8.240 nan 0.000 0.438 127 Q N -0.032 119.678 119.800 -0.151 0.000 2.030 127 Q HA -0.214 4.129 4.340 0.005 0.000 0.204 127 Q C 2.075 177.844 176.000 -0.385 0.000 0.986 127 Q CA 1.629 57.238 55.803 -0.322 0.000 0.843 127 Q CB -0.160 28.276 28.738 -0.503 0.000 0.904 127 Q HN 0.657 nan 8.270 nan 0.000 0.420 128 H N -0.882 118.110 119.070 -0.130 0.000 2.529 128 H HA 0.094 4.652 4.556 0.004 0.000 0.277 128 H C 1.800 177.196 175.328 0.113 0.000 0.999 128 H CA 0.903 56.985 56.048 0.057 0.000 1.256 128 H CB 0.133 29.933 29.762 0.063 0.000 1.402 128 H HN 0.437 nan 8.280 nan 0.000 0.566 129 A N 1.155 123.869 122.820 -0.177 0.000 2.014 129 A HA -0.125 4.199 4.320 0.005 0.000 0.218 129 A C 2.339 179.773 177.584 -0.251 0.000 1.163 129 A CA 0.980 52.595 52.037 -0.703 0.000 0.652 129 A CB -0.099 18.479 19.000 -0.703 0.000 0.808 129 A HN 0.234 nan 8.150 nan 0.000 0.449 130 E N 0.501 120.613 120.200 -0.148 0.000 2.070 130 E HA -0.177 4.176 4.350 0.005 0.000 0.197 130 E C -0.666 175.865 176.600 -0.116 0.000 1.004 130 E CA 2.002 58.330 56.400 -0.119 0.000 0.805 130 E CB -1.040 28.593 29.700 -0.113 0.000 0.744 130 E HN 0.465 nan 8.360 nan 0.000 0.451 131 P HA -0.050 nan 4.420 nan 0.000 0.223 131 P C 0.888 177.977 177.300 -0.352 0.000 1.151 131 P CA 0.872 63.809 63.100 -0.271 0.000 0.787 131 P CB -0.296 31.175 31.700 -0.382 0.000 0.788 132 F N -0.726 119.141 119.950 -0.139 0.000 2.743 132 F HA 0.327 4.857 4.527 0.005 0.000 0.297 132 F C 1.688 177.416 175.800 -0.120 0.000 1.131 132 F CA 0.710 58.640 58.000 -0.118 0.000 1.426 132 F CB -0.762 38.161 39.000 -0.128 0.000 1.116 132 F HN -0.039 nan 8.300 nan 0.000 0.583 133 G N 1.556 110.358 108.800 0.003 0.000 2.272 133 G HA2 -0.253 3.710 3.960 0.005 0.000 0.280 133 G HA3 -0.253 3.710 3.960 0.005 0.000 0.280 133 G C -0.063 174.820 174.900 -0.028 0.000 1.067 133 G CA -0.325 44.761 45.100 -0.023 0.000 0.902 133 G HN 0.117 nan 8.290 nan 0.000 0.500 134 I N 0.459 120.976 120.570 -0.088 0.000 2.342 134 I HA 0.299 4.473 4.170 0.005 0.000 0.291 134 I C 0.759 176.834 176.117 -0.069 0.000 1.010 134 I CA -0.972 60.272 61.300 -0.093 0.000 1.308 134 I CB 1.430 39.287 38.000 -0.238 0.000 1.400 134 I HN 0.378 nan 8.210 nan 0.000 0.488 135 E N 7.054 127.242 120.200 -0.020 0.000 2.194 135 E HA 0.342 4.695 4.350 0.005 0.000 0.284 135 E C -1.031 175.574 176.600 0.007 0.000 1.035 135 E CA -0.427 55.965 56.400 -0.014 0.000 0.836 135 E CB 0.752 30.443 29.700 -0.014 0.000 1.070 135 E HN 0.458 nan 8.360 nan 0.000 0.401 136 I N 4.140 124.713 120.570 0.005 0.000 2.339 136 I HA 0.190 4.363 4.170 0.005 0.000 0.290 136 I C -0.336 175.798 176.117 0.029 0.000 0.994 136 I CA -0.382 60.938 61.300 0.034 0.000 1.191 136 I CB 1.908 39.927 38.000 0.031 0.000 1.343 136 I HN 0.385 nan 8.210 nan 0.000 0.458 137 T N 5.693 120.272 114.554 0.042 0.000 2.815 137 T HA 0.360 4.713 4.350 0.005 0.000 0.289 137 T C -0.195 174.532 174.700 0.044 0.000 1.000 137 T CA -0.432 61.683 62.100 0.026 0.000 0.958 137 T CB 1.548 70.415 68.868 -0.001 0.000 0.944 137 T HN 0.122 nan 8.240 nan 0.000 0.442 138 V N 4.889 124.828 119.914 0.041 0.000 2.461 138 V HA 0.322 4.446 4.120 0.005 0.000 0.275 138 V C 0.722 176.841 176.094 0.042 0.000 1.047 138 V CA -0.658 61.672 62.300 0.051 0.000 0.955 138 V CB 0.787 32.644 31.823 0.057 0.000 0.988 138 V HN 0.653 nan 8.190 nan 0.000 0.471 139 R N 3.004 123.529 120.500 0.042 0.000 4.231 139 R HA 0.219 4.562 4.340 0.005 0.000 0.250 139 R C 0.072 176.397 176.300 0.042 0.000 1.600 139 R CA -0.252 55.864 56.100 0.027 0.000 1.523 139 R CB -0.199 30.104 30.300 0.005 0.000 1.422 139 R HN 0.626 nan 8.270 nan 0.000 0.759 140 D N 0.693 121.126 120.400 0.056 0.000 2.363 140 D HA -0.105 4.539 4.640 0.005 0.000 0.226 140 D C 1.054 177.396 176.300 0.069 0.000 1.020 140 D CA 0.711 54.760 54.000 0.082 0.000 0.892 140 D CB 0.318 41.172 40.800 0.089 0.000 0.900 140 D HN 0.441 nan 8.370 nan 0.000 0.531 141 D N -0.051 120.374 120.400 0.041 0.000 2.363 141 D HA -0.094 4.549 4.640 0.005 0.000 0.220 141 D C 0.642 176.958 176.300 0.027 0.000 0.994 141 D CA 0.137 54.154 54.000 0.030 0.000 0.890 141 D CB 0.311 41.118 40.800 0.010 0.000 0.906 141 D HN 0.203 nan 8.370 nan 0.000 0.530 142 L N 0.592 121.832 121.223 0.029 0.000 2.325 142 L HA 0.358 4.701 4.340 0.005 0.000 0.278 142 L C 0.241 177.135 176.870 0.040 0.000 1.023 142 L CA -0.688 54.164 54.840 0.021 0.000 0.811 142 L CB 2.066 44.123 42.059 -0.003 0.000 1.249 142 L HN -0.185 nan 8.230 nan 0.000 0.431 146 A N 6.053 129.066 122.820 0.322 0.000 2.260 146 A HA 0.818 5.141 4.320 0.005 0.000 0.308 146 A C -0.687 177.093 177.584 0.327 0.000 1.254 146 A CA -0.452 51.773 52.037 0.313 0.000 0.874 146 A CB 0.840 20.020 19.000 0.301 0.000 1.153 146 A HN 0.400 nan 8.150 nan 0.000 0.527 147 V N 4.465 124.534 119.914 0.259 0.000 2.357 147 V HA 0.430 4.554 4.120 0.005 0.000 0.284 147 V C -0.533 175.640 176.094 0.133 0.000 1.018 147 V CA -0.499 61.898 62.300 0.162 0.000 0.841 147 V CB 1.097 33.005 31.823 0.141 0.000 0.991 147 V HN 0.921 nan 8.190 nan 0.000 0.437 148 Q N 2.776 122.648 119.800 0.121 0.000 2.372 148 Q HA 0.825 5.168 4.340 0.005 0.000 0.273 148 Q C 0.066 176.089 176.000 0.037 0.000 1.078 148 Q CA -0.298 55.568 55.803 0.105 0.000 0.806 148 Q CB 2.880 31.745 28.738 0.212 0.000 1.332 148 Q HN 1.088 nan 8.270 nan 0.000 0.435 149 G N 1.899 110.698 108.800 -0.002 0.000 2.340 149 G HA2 -0.024 3.939 3.960 0.005 0.000 0.527 149 G HA3 -0.024 3.939 3.960 0.005 0.000 0.527 149 G C -2.538 172.333 174.900 -0.049 0.000 1.381 149 G CA -0.682 44.403 45.100 -0.025 0.000 1.001 149 G HN 0.327 nan 8.290 nan 0.000 0.626 150 P HA -0.024 nan 4.420 nan 0.000 0.222 150 P C 0.794 178.056 177.300 -0.063 0.000 1.147 150 P CA 1.040 64.109 63.100 -0.051 0.000 0.790 150 P CB 0.141 31.818 31.700 -0.039 0.000 0.780 151 N N -0.954 117.706 118.700 -0.067 0.000 2.203 151 N HA 0.173 4.917 4.740 0.005 0.000 0.207 151 N C 1.457 176.910 175.510 -0.095 0.000 1.130 151 N CA 0.183 53.187 53.050 -0.077 0.000 0.861 151 N CB -0.058 38.386 38.487 -0.071 0.000 1.005 151 N HN 0.041 nan 8.380 nan 0.000 0.507 152 A N 1.060 123.819 122.820 -0.102 0.000 1.873 152 A HA -0.158 4.165 4.320 0.005 0.000 0.215 152 A C 2.089 179.591 177.584 -0.137 0.000 1.186 152 A CA 1.193 53.167 52.037 -0.106 0.000 0.616 152 A CB -0.345 18.605 19.000 -0.083 0.000 0.823 152 A HN 0.243 nan 8.150 nan 0.000 0.442 153 Q N -0.625 119.025 119.800 -0.250 0.000 2.050 153 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 153 Q C 2.463 178.415 176.000 -0.080 0.000 0.980 153 Q CA 1.438 57.032 55.803 -0.347 0.000 0.840 153 Q CB -0.407 28.008 28.738 -0.538 0.000 0.898 153 Q HN 0.679 nan 8.270 nan 0.000 0.424 154 A N 1.533 124.296 122.820 -0.095 0.000 1.877 154 A HA -0.225 4.098 4.320 0.005 0.000 0.216 154 A C 1.955 179.468 177.584 -0.117 0.000 1.186 154 A CA 1.625 53.615 52.037 -0.079 0.000 0.620 154 A CB -0.327 18.632 19.000 -0.070 0.000 0.822 154 A HN 0.183 nan 8.150 nan 0.000 0.443 155 K N -0.417 119.908 120.400 -0.124 0.000 2.057 155 K HA -0.019 4.304 4.320 0.005 0.000 0.206 155 K C 2.329 178.804 176.600 -0.208 0.000 1.050 155 K CA 1.059 57.255 56.287 -0.152 0.000 0.935 155 K CB -0.329 32.086 32.500 -0.143 0.000 0.715 155 K HN 0.431 nan 8.250 nan 0.000 0.439 156 A N 1.541 124.248 122.820 -0.188 0.000 1.908 156 A HA -0.137 4.186 4.320 0.005 0.000 0.218 156 A C 2.337 179.485 177.584 -0.726 0.000 1.181 156 A CA 1.895 53.768 52.037 -0.272 0.000 0.627 156 A CB -0.683 18.347 19.000 0.051 0.000 0.818 156 A HN 0.343 nan 8.150 nan 0.000 0.445 157 A N -0.226 122.179 122.820 -0.692 0.000 2.067 157 A HA -0.032 4.291 4.320 0.005 0.000 0.219 157 A C 2.274 179.565 177.584 -0.488 0.000 1.158 157 A CA 2.119 53.586 52.037 -0.950 0.000 0.661 157 A CB -1.311 17.532 19.000 -0.261 0.000 0.801 157 A HN 0.810 nan 8.150 nan 0.000 0.452 158 T N -1.756 112.612 114.554 -0.309 0.000 2.929 158 T HA -0.031 4.322 4.350 0.005 0.000 0.271 158 T C 1.475 176.098 174.700 -0.128 0.000 1.085 158 T CA 1.400 63.400 62.100 -0.166 0.000 1.125 158 T CB -0.446 68.340 68.868 -0.137 0.000 0.874 158 T HN 0.374 nan 8.240 nan 0.000 0.494 159 L N -0.964 120.148 121.223 -0.186 0.000 2.529 159 L HA 0.361 4.704 4.340 0.005 0.000 0.223 159 L C 0.197 177.212 176.870 0.242 0.000 1.113 159 L CA -0.377 54.462 54.840 -0.003 0.000 0.861 159 L CB -0.225 41.805 42.059 -0.049 0.000 1.012 159 L HN 0.166 nan 8.230 nan 0.000 0.461 160 F N 1.875 121.877 119.950 0.086 0.000 2.429 160 F HA 0.130 4.660 4.527 0.005 0.000 0.348 160 F C 0.978 176.798 175.800 0.033 0.000 1.109 160 F CA -1.822 56.214 58.000 0.059 0.000 1.232 160 F CB -0.122 38.892 39.000 0.023 0.000 1.157 160 F HN 0.126 nan 8.300 nan 0.000 0.564 161 N N 0.705 119.531 118.700 0.210 0.000 2.347 161 N HA 0.042 4.786 4.740 0.005 0.000 0.253 161 N C 0.408 175.969 175.510 0.085 0.000 1.274 161 N CA -0.308 52.807 53.050 0.108 0.000 0.941 161 N CB 0.302 38.823 38.487 0.058 0.000 1.200 161 N HN 0.370 nan 8.380 nan 0.000 0.514 162 D N -0.506 119.924 120.400 0.050 0.000 2.123 162 D HA -0.147 4.496 4.640 0.005 0.000 0.196 162 D C 1.724 178.033 176.300 0.014 0.000 0.992 162 D CA 2.046 56.068 54.000 0.037 0.000 0.833 162 D CB -0.736 40.078 40.800 0.023 0.000 0.954 162 D HN 0.706 nan 8.370 nan 0.000 0.455 163 A N 0.543 123.359 122.820 -0.008 0.000 1.930 163 A HA -0.214 4.109 4.320 0.005 0.000 0.217 163 A C 2.142 179.681 177.584 -0.074 0.000 1.175 163 A CA 1.402 53.416 52.037 -0.037 0.000 0.627 163 A CB -0.510 18.463 19.000 -0.045 0.000 0.815 163 A HN 0.214 nan 8.150 nan 0.000 0.443 164 Q N -0.790 118.954 119.800 -0.094 0.000 2.049 164 Q HA -0.087 4.257 4.340 0.005 0.000 0.198 164 Q C 2.366 178.266 176.000 -0.166 0.000 0.971 164 Q CA 1.250 56.914 55.803 -0.232 0.000 0.833 164 Q CB -0.144 28.387 28.738 -0.345 0.000 0.896 164 Q HN 0.596 nan 8.270 nan 0.000 0.434 165 R N -0.086 120.439 120.500 0.042 0.000 2.103 165 R HA -0.220 4.123 4.340 0.005 0.000 0.242 165 R C 2.510 178.836 176.300 0.044 0.000 1.142 165 R CA 1.759 57.938 56.100 0.133 0.000 0.960 165 R CB -0.475 29.913 30.300 0.148 0.000 0.858 165 R HN 0.151 nan 8.270 nan 0.000 0.439 166 Q N 0.285 120.087 119.800 0.003 0.000 2.084 166 Q HA -0.121 4.223 4.340 0.005 0.000 0.202 166 Q C 2.156 178.131 176.000 -0.042 0.000 0.978 166 Q CA 1.406 57.200 55.803 -0.014 0.000 0.844 166 Q CB -0.340 28.387 28.738 -0.019 0.000 0.898 166 Q HN 0.596 nan 8.270 nan 0.000 0.426 167 A N 0.228 122.999 122.820 -0.081 0.000 1.940 167 A HA -0.097 4.226 4.320 0.005 0.000 0.219 167 A C 2.195 179.713 177.584 -0.109 0.000 1.176 167 A CA 2.074 54.044 52.037 -0.112 0.000 0.631 167 A CB -0.706 18.193 19.000 -0.169 0.000 0.814 167 A HN 1.053 nan 8.150 nan 0.000 0.446 168 V N -2.421 117.436 119.914 -0.095 0.000 3.647 168 V HA 0.247 4.370 4.120 0.005 0.000 0.279 168 V C 0.438 176.553 176.094 0.035 0.000 1.314 168 V CA 0.472 62.748 62.300 -0.041 0.000 1.125 168 V CB -0.654 31.145 31.823 -0.042 0.000 0.907 168 V HN 0.360 nan 8.190 nan 0.000 0.434 169 E N 2.146 122.356 120.200 0.017 0.000 2.415 169 E HA 0.453 4.807 4.350 0.005 0.000 0.260 169 E C 0.815 177.416 176.600 0.002 0.000 1.016 169 E CA 1.527 57.944 56.400 0.028 0.000 0.924 169 E CB -0.120 29.589 29.700 0.015 0.000 0.961 169 E HN 1.010 nan 8.360 nan 0.000 0.459 173 P HA 0.182 nan 4.420 nan 0.000 0.267 173 P C -0.452 177.161 177.300 0.522 0.000 1.200 173 P CA 0.048 63.365 63.100 0.361 0.000 0.772 173 P CB 0.044 31.878 31.700 0.222 0.000 0.855 174 F N -0.874 119.178 119.950 0.169 0.000 2.985 174 F HA -0.184 4.346 4.527 0.005 0.000 0.303 174 F C -0.392 175.378 175.800 -0.050 0.000 0.976 174 F CA 0.813 58.841 58.000 0.047 0.000 1.013 174 F CB -2.214 36.763 39.000 -0.038 0.000 1.060 174 F HN 0.141 nan 8.300 nan 0.000 0.780 175 F N -0.535 119.540 119.950 0.208 0.000 2.588 175 F HA 0.768 5.298 4.527 0.006 0.000 0.314 175 F C 0.617 176.543 175.800 0.210 0.000 1.069 175 F CA -0.615 57.502 58.000 0.195 0.000 0.931 175 F CB 2.240 41.323 39.000 0.139 0.000 1.260 175 F HN 0.014 nan 8.300 nan 0.000 0.465 176 G N 0.832 109.895 108.800 0.438 0.000 2.591 176 G HA2 0.618 4.581 3.960 0.005 0.000 0.306 176 G HA3 0.618 4.581 3.960 0.005 0.000 0.306 176 G C -2.318 172.570 174.900 -0.020 0.000 1.334 176 G CA -0.915 44.181 45.100 -0.007 0.000 0.981 176 G HN 0.660 nan 8.290 nan 0.000 0.491 177 V N 1.030 120.687 119.914 -0.428 0.000 2.851 177 V HA 0.609 4.732 4.120 0.005 0.000 0.307 177 V C -1.113 174.810 176.094 -0.287 0.000 1.129 177 V CA -0.818 61.347 62.300 -0.223 0.000 0.932 177 V CB 2.180 33.911 31.823 -0.154 0.000 1.024 177 V HN 0.839 nan 8.190 nan 0.000 0.426 178 Q N 4.082 123.817 119.800 -0.108 0.000 2.294 178 Q HA 0.736 5.079 4.340 0.005 0.000 0.257 178 Q C -0.404 175.508 176.000 -0.147 0.000 0.955 178 Q CA 0.508 56.265 55.803 -0.076 0.000 0.936 178 Q CB 1.485 30.165 28.738 -0.097 0.000 1.188 178 Q HN 1.059 nan 8.270 nan 0.000 0.420 179 A N 4.152 126.864 122.820 -0.181 0.000 2.702 179 A HA 0.679 5.003 4.320 0.005 0.000 0.305 179 A C 0.501 177.987 177.584 -0.164 0.000 1.213 179 A CA 0.025 51.950 52.037 -0.185 0.000 0.745 179 A CB 0.028 18.875 19.000 -0.254 0.000 1.161 179 A HN 1.094 nan 8.150 nan 0.000 0.445 180 G N 2.075 110.805 108.800 -0.117 0.000 2.591 180 G HA2 -0.341 3.622 3.960 0.005 0.000 0.298 180 G HA3 -0.341 3.622 3.960 0.005 0.000 0.298 180 G C 0.587 175.427 174.900 -0.100 0.000 1.195 180 G CA 0.788 45.831 45.100 -0.096 0.000 0.989 180 G HN 0.562 nan 8.290 nan 0.000 0.551 181 D N 0.894 121.232 120.400 -0.103 0.000 2.348 181 D HA 0.102 4.746 4.640 0.005 0.000 0.216 181 D C 1.224 177.439 176.300 -0.141 0.000 0.970 181 D CA 0.709 54.645 54.000 -0.106 0.000 0.889 181 D CB -0.021 40.719 40.800 -0.099 0.000 0.912 181 D HN 0.355 nan 8.370 nan 0.000 0.524 182 L N 0.645 121.757 121.223 -0.185 0.000 2.296 182 L HA 0.315 4.658 4.340 0.005 0.000 0.286 182 L C -0.480 176.292 176.870 -0.164 0.000 1.023 182 L CA -0.975 53.725 54.840 -0.234 0.000 0.812 182 L CB 1.403 43.240 42.059 -0.370 0.000 1.223 182 L HN -0.197 nan 8.230 nan 0.000 0.421 183 F N 5.378 125.178 119.950 -0.249 0.000 2.385 183 F HA 0.567 5.098 4.527 0.005 0.000 0.360 183 F C -0.390 175.277 175.800 -0.221 0.000 1.122 183 F CA -0.518 57.336 58.000 -0.243 0.000 1.090 183 F CB 0.616 39.483 39.000 -0.221 0.000 1.150 183 F HN 0.215 nan 8.300 nan 0.000 0.472 184 I N 6.215 126.288 120.570 -0.828 0.000 2.389 184 I HA 0.643 4.816 4.170 0.005 0.000 0.288 184 I C -0.532 175.190 176.117 -0.657 0.000 0.999 184 I CA -0.691 60.219 61.300 -0.649 0.000 1.129 184 I CB 1.603 39.181 38.000 -0.703 0.000 1.288 184 I HN 0.725 nan 8.210 nan 0.000 0.444 185 A N 3.101 125.720 122.820 -0.335 0.000 2.371 185 A HA 0.677 5.000 4.320 0.005 0.000 0.311 185 A C 0.021 177.742 177.584 0.229 0.000 1.068 185 A CA -0.612 51.380 52.037 -0.075 0.000 0.744 185 A CB 1.143 20.150 19.000 0.012 0.000 1.239 185 A HN 0.708 nan 8.150 nan 0.000 0.435 186 T N 0.490 115.216 114.554 0.288 0.000 4.098 186 T HA 0.477 4.830 4.350 0.005 0.000 0.291 186 T C 0.344 175.189 174.700 0.242 0.000 1.440 186 T CA 0.217 62.508 62.100 0.318 0.000 1.164 186 T CB -1.231 67.833 68.868 0.327 0.000 1.313 186 T HN 0.993 nan 8.240 nan 0.000 0.951 187 T N -1.414 113.248 114.554 0.180 0.000 2.864 187 T HA 0.921 5.274 4.350 0.005 0.000 0.289 187 T C -0.065 174.724 174.700 0.148 0.000 1.082 187 T CA -0.688 61.469 62.100 0.095 0.000 1.009 187 T CB 2.160 70.994 68.868 -0.056 0.000 1.234 187 T HN 0.848 nan 8.240 nan 0.000 0.526 188 G N -0.981 107.910 108.800 0.152 0.000 2.338 188 G HA2 0.419 4.383 3.960 0.005 0.000 0.295 188 G HA3 0.419 4.383 3.960 0.005 0.000 0.295 188 G C -1.927 173.100 174.900 0.211 0.000 1.461 188 G CA -0.661 44.534 45.100 0.158 0.000 0.817 188 G HN 0.738 nan 8.290 nan 0.000 0.556 189 Y N 0.872 121.163 120.300 -0.014 0.000 2.715 189 Y HA 0.383 4.937 4.550 0.005 0.000 0.255 189 Y C 1.770 177.628 175.900 -0.069 0.000 1.139 189 Y CA 0.403 58.477 58.100 -0.043 0.000 1.151 189 Y CB 0.485 38.899 38.460 -0.076 0.000 1.201 189 Y HN 0.730 nan 8.280 nan 0.000 0.556 190 T N -5.402 109.144 114.554 -0.013 0.000 2.958 190 T HA 0.340 4.694 4.350 0.005 0.000 0.256 190 T C 1.603 176.263 174.700 -0.065 0.000 0.983 190 T CA 0.464 62.518 62.100 -0.077 0.000 0.924 190 T CB 0.274 69.128 68.868 -0.025 0.000 1.136 190 T HN 0.413 nan 8.240 nan 0.000 0.506 191 G N 1.318 110.098 108.800 -0.033 0.000 2.176 191 G HA2 -0.179 3.784 3.960 0.005 0.000 0.253 191 G HA3 -0.179 3.784 3.960 0.005 0.000 0.253 191 G C -0.199 174.687 174.900 -0.024 0.000 0.979 191 G CA 0.203 45.283 45.100 -0.033 0.000 0.641 191 G HN 0.613 nan 8.290 nan 0.000 0.530 192 E N -0.181 120.013 120.200 -0.011 0.000 2.264 192 E HA 0.752 5.105 4.350 0.005 0.000 0.260 192 E C 0.702 177.303 176.600 0.002 0.000 0.961 192 E CA -0.048 56.345 56.400 -0.011 0.000 0.834 192 E CB 1.445 31.138 29.700 -0.013 0.000 1.230 192 E HN 0.714 nan 8.360 nan 0.000 0.412 193 A N 0.052 122.862 122.820 -0.017 0.000 2.386 193 A HA 0.624 4.947 4.320 0.005 0.000 0.246 193 A C 0.554 178.105 177.584 -0.055 0.000 1.089 193 A CA 0.873 52.890 52.037 -0.034 0.000 0.790 193 A CB 0.149 19.110 19.000 -0.065 0.000 1.042 193 A HN 0.624 nan 8.150 nan 0.000 0.497 194 G N -1.365 107.368 108.800 -0.112 0.000 2.327 194 G HA2 0.461 4.424 3.960 0.005 0.000 0.291 194 G HA3 0.461 4.424 3.960 0.005 0.000 0.291 194 G C -1.802 173.002 174.900 -0.160 0.000 1.290 194 G CA -0.693 44.317 45.100 -0.150 0.000 0.857 194 G HN 0.755 nan 8.290 nan 0.000 0.520 195 Y N 0.128 120.502 120.300 0.122 0.000 2.576 195 Y HA 0.683 5.236 4.550 0.005 0.000 0.346 195 Y C 0.177 176.161 175.900 0.140 0.000 1.018 195 Y CA -1.067 57.112 58.100 0.132 0.000 1.050 195 Y CB 2.225 40.785 38.460 0.168 0.000 1.280 195 Y HN 0.514 nan 8.280 nan 0.000 0.474 196 E N 2.228 122.613 120.200 0.308 0.000 2.171 196 E HA 0.607 4.960 4.350 0.005 0.000 0.271 196 E C -1.287 175.418 176.600 0.174 0.000 0.916 196 E CA -0.534 56.006 56.400 0.234 0.000 0.774 196 E CB 2.127 31.944 29.700 0.195 0.000 1.128 196 E HN 0.430 nan 8.360 nan 0.000 0.403 197 I N 2.355 123.037 120.570 0.186 0.000 2.439 197 I HA 0.411 4.585 4.170 0.005 0.000 0.285 197 I C -0.464 175.718 176.117 0.110 0.000 1.021 197 I CA -0.675 60.691 61.300 0.110 0.000 1.091 197 I CB 1.725 39.827 38.000 0.170 0.000 1.242 197 I HN 0.468 nan 8.210 nan 0.000 0.439 198 A N 8.129 131.023 122.820 0.122 0.000 2.312 198 A HA 0.980 5.303 4.320 0.005 0.000 0.326 198 A C -0.611 176.977 177.584 0.007 0.000 1.172 198 A CA -0.433 51.660 52.037 0.093 0.000 0.821 198 A CB 1.215 20.288 19.000 0.122 0.000 1.166 198 A HN 0.791 nan 8.150 nan 0.000 0.493 199 L N -0.872 120.337 121.223 -0.023 0.000 2.720 199 L HA 0.732 5.076 4.340 0.005 0.000 0.261 199 L C -3.154 173.698 176.870 -0.029 0.000 1.046 199 L CA -2.542 52.257 54.840 -0.069 0.000 0.886 199 L CB 1.700 43.655 42.059 -0.173 0.000 1.493 199 L HN 0.298 nan 8.230 nan 0.000 0.407 200 P HA 0.126 nan 4.420 nan 0.000 0.264 200 P C -0.107 177.203 177.300 0.016 0.000 1.183 200 P CA 0.019 63.115 63.100 -0.007 0.000 0.763 200 P CB 0.437 32.130 31.700 -0.012 0.000 0.807 201 N N 2.934 121.652 118.700 0.030 0.000 2.091 201 N HA -0.211 4.532 4.740 0.005 0.000 0.193 201 N C 1.402 176.940 175.510 0.047 0.000 1.021 201 N CA 1.434 54.513 53.050 0.048 0.000 0.862 201 N CB -0.409 38.111 38.487 0.056 0.000 1.018 201 N HN 0.612 nan 8.380 nan 0.000 0.429 202 E N 0.658 120.880 120.200 0.036 0.000 2.347 202 E HA -0.114 4.240 4.350 0.005 0.000 0.196 202 E C 0.713 177.341 176.600 0.046 0.000 1.008 202 E CA 0.857 57.280 56.400 0.037 0.000 0.852 202 E CB -0.011 29.705 29.700 0.027 0.000 0.783 202 E HN 0.205 nan 8.360 nan 0.000 0.505 203 K N 0.427 120.854 120.400 0.046 0.000 2.361 203 K HA 0.270 4.593 4.320 0.005 0.000 0.194 203 K C 1.887 178.557 176.600 0.117 0.000 1.032 203 K CA 0.702 57.028 56.287 0.064 0.000 1.048 203 K CB 0.317 32.829 32.500 0.021 0.000 0.842 203 K HN 0.179 nan 8.250 nan 0.000 0.526 204 A N 1.774 124.660 122.820 0.111 0.000 1.877 204 A HA -0.072 4.251 4.320 0.005 0.000 0.216 204 A C 2.400 180.116 177.584 0.221 0.000 1.186 204 A CA 1.987 54.125 52.037 0.168 0.000 0.620 204 A CB -0.517 18.552 19.000 0.114 0.000 0.822 204 A HN 0.252 nan 8.150 nan 0.000 0.443 205 A N -0.126 122.776 122.820 0.137 0.000 1.902 205 A HA -0.170 4.153 4.320 0.005 0.000 0.217 205 A C 1.784 179.484 177.584 0.193 0.000 1.181 205 A CA 1.842 53.950 52.037 0.119 0.000 0.623 205 A CB -0.543 18.489 19.000 0.054 0.000 0.818 205 A HN 0.460 nan 8.150 nan 0.000 0.443 206 D N -1.331 119.176 120.400 0.177 0.000 2.144 206 D HA -0.092 4.551 4.640 0.005 0.000 0.200 206 D C 1.585 178.015 176.300 0.217 0.000 0.978 206 D CA 0.967 55.068 54.000 0.168 0.000 0.833 206 D CB -0.335 40.549 40.800 0.139 0.000 0.961 206 D HN 0.446 nan 8.370 nan 0.000 0.470 207 F N 0.713 120.736 119.950 0.121 0.000 2.146 207 F HA -0.110 4.420 4.527 0.005 0.000 0.298 207 F C 2.227 178.111 175.800 0.140 0.000 1.096 207 F CA 1.046 59.117 58.000 0.118 0.000 1.275 207 F CB -0.225 38.850 39.000 0.125 0.000 1.008 207 F HN 0.043 nan 8.300 nan 0.000 0.480 208 W N 1.869 123.220 121.300 0.085 0.000 2.317 208 W HA -0.282 4.381 4.660 0.005 0.000 0.318 208 W C 2.280 178.740 176.519 -0.097 0.000 1.227 208 W CA 2.357 59.688 57.345 -0.024 0.000 1.269 208 W CB -0.679 28.782 29.460 0.001 0.000 1.155 208 W HN 0.039 nan 8.180 nan 0.000 0.484 209 R N 0.110 120.714 120.500 0.174 0.000 2.081 209 R HA -0.139 4.204 4.340 0.005 0.000 0.235 209 R C 2.521 178.760 176.300 -0.102 0.000 1.131 209 R CA 1.774 57.901 56.100 0.045 0.000 0.960 209 R CB -0.960 29.395 30.300 0.093 0.000 0.856 209 R HN 0.165 nan 8.270 nan 0.000 0.436 210 A N 1.115 123.860 122.820 -0.126 0.000 1.933 210 A HA -0.121 4.202 4.320 0.005 0.000 0.218 210 A C 2.148 179.549 177.584 -0.306 0.000 1.175 210 A CA 1.142 53.062 52.037 -0.194 0.000 0.628 210 A CB -0.433 18.449 19.000 -0.196 0.000 0.814 210 A HN 0.180 nan 8.150 nan 0.000 0.444 211 L N -0.735 120.229 121.223 -0.433 0.000 2.093 211 L HA -0.132 4.211 4.340 0.005 0.000 0.208 211 L C 2.519 179.147 176.870 -0.403 0.000 1.085 211 L CA 0.820 55.380 54.840 -0.466 0.000 0.755 211 L CB -0.495 41.234 42.059 -0.550 0.000 0.904 211 L HN 0.237 nan 8.230 nan 0.000 0.435 212 V N -0.181 119.475 119.914 -0.430 0.000 2.255 212 V HA -0.319 3.804 4.120 0.005 0.000 0.247 212 V C 2.613 178.569 176.094 -0.229 0.000 1.051 212 V CA 2.179 64.271 62.300 -0.347 0.000 1.018 212 V CB -0.594 31.054 31.823 -0.292 0.000 0.641 212 V HN 0.422 nan 8.190 nan 0.000 0.445 213 E N -0.242 119.845 120.200 -0.189 0.000 2.153 213 E HA -0.128 4.225 4.350 0.005 0.000 0.194 213 E C 2.161 178.675 176.600 -0.144 0.000 0.988 213 E CA 0.969 57.286 56.400 -0.138 0.000 0.811 213 E CB -0.766 28.870 29.700 -0.108 0.000 0.746 213 E HN 0.791 nan 8.360 nan 0.000 0.466 214 A N -0.535 122.175 122.820 -0.182 0.000 2.239 214 A HA 0.389 4.712 4.320 0.005 0.000 0.209 214 A C 1.973 179.459 177.584 -0.162 0.000 1.171 214 A CA 0.933 52.866 52.037 -0.173 0.000 0.768 214 A CB -0.522 18.351 19.000 -0.212 0.000 0.790 214 A HN 0.790 nan 8.150 nan 0.000 0.478 215 G N -1.809 106.890 108.800 -0.168 0.000 2.130 215 G HA2 -0.140 3.824 3.960 0.005 0.000 0.216 215 G HA3 -0.140 3.824 3.960 0.005 0.000 0.216 215 G C -0.062 174.734 174.900 -0.174 0.000 0.999 215 G CA -0.032 44.978 45.100 -0.150 0.000 0.686 215 G HN 0.814 nan 8.290 nan 0.000 0.515 216 V N 0.901 120.677 119.914 -0.230 0.000 2.383 216 V HA 0.462 4.585 4.120 0.005 0.000 0.275 216 V C 0.762 176.664 176.094 -0.320 0.000 1.036 216 V CA -0.670 61.473 62.300 -0.262 0.000 0.889 216 V CB 1.649 33.292 31.823 -0.300 0.000 0.985 216 V HN 0.398 nan 8.190 nan 0.000 0.459 217 K N 6.456 126.690 120.400 -0.277 0.000 2.297 217 K HA 0.342 4.665 4.320 0.005 0.000 0.286 217 K C -2.505 173.853 176.600 -0.403 0.000 1.053 217 K CA -1.652 54.462 56.287 -0.289 0.000 0.940 217 K CB 0.950 33.335 32.500 -0.192 0.000 1.019 217 K HN 0.368 nan 8.250 nan 0.000 0.475 218 P HA -0.020 nan 4.420 nan 0.000 0.264 218 P C -1.066 175.964 177.300 -0.451 0.000 1.193 218 P CA -0.263 62.460 63.100 -0.629 0.000 0.763 218 P CB 0.497 31.597 31.700 -1.000 0.000 0.810 219 C N 3.436 122.563 119.300 -0.287 0.000 2.626 219 C HA 0.773 5.236 4.460 0.005 0.000 0.310 219 C C 0.968 176.034 174.990 0.127 0.000 1.191 219 C CA -0.259 58.641 59.018 -0.196 0.000 1.517 219 C CB 1.653 28.894 27.740 -0.831 0.000 2.102 219 C HN 0.687 nan 8.230 nan 0.000 0.479 220 G N 0.880 109.866 108.800 0.310 0.000 2.642 220 G HA2 0.542 4.505 3.960 0.005 0.000 0.291 220 G HA3 0.542 4.505 3.960 0.005 0.000 0.291 220 G C 0.640 175.722 174.900 0.304 0.000 1.345 220 G CA -0.600 44.649 45.100 0.250 0.000 1.043 220 G HN 0.733 nan 8.290 nan 0.000 0.528 221 L N 0.227 121.519 121.223 0.115 0.000 2.141 221 L HA 0.012 4.355 4.340 0.005 0.000 0.209 221 L C 3.053 179.988 176.870 0.108 0.000 1.094 221 L CA 1.206 56.073 54.840 0.045 0.000 0.763 221 L CB -0.470 41.518 42.059 -0.119 0.000 0.908 221 L HN 0.681 nan 8.230 nan 0.000 0.437 222 G N -0.168 108.711 108.800 0.132 0.000 2.433 222 G HA2 -0.268 3.696 3.960 0.005 0.000 0.216 222 G HA3 -0.268 3.696 3.960 0.005 0.000 0.216 222 G C 1.769 176.764 174.900 0.159 0.000 1.186 222 G CA 0.824 46.003 45.100 0.133 0.000 0.779 222 G HN 0.456 nan 8.290 nan 0.000 0.543 223 A N 0.516 123.472 122.820 0.227 0.000 1.930 223 A HA 0.023 4.346 4.320 0.005 0.000 0.217 223 A C 2.303 180.055 177.584 0.280 0.000 1.175 223 A CA 1.813 54.023 52.037 0.289 0.000 0.627 223 A CB -0.465 18.730 19.000 0.325 0.000 0.815 223 A HN 0.373 nan 8.150 nan 0.000 0.443 224 R N -0.262 120.414 120.500 0.293 0.000 2.103 224 R HA -0.244 4.099 4.340 0.005 0.000 0.242 224 R C 1.852 178.143 176.300 -0.014 0.000 1.142 224 R CA 2.234 58.321 56.100 -0.021 0.000 0.960 224 R CB -0.397 29.863 30.300 -0.067 0.000 0.858 224 R HN 0.563 nan 8.270 nan 0.000 0.439 225 D N -1.135 119.301 120.400 0.060 0.000 2.103 225 D HA -0.112 4.531 4.640 0.005 0.000 0.199 225 D C 1.817 178.126 176.300 0.015 0.000 0.978 225 D CA 2.007 56.031 54.000 0.039 0.000 0.829 225 D CB -0.003 40.843 40.800 0.077 0.000 0.981 225 D HN 0.411 nan 8.370 nan 0.000 0.464 226 T N -1.135 113.461 114.554 0.071 0.000 2.746 226 T HA -0.156 4.197 4.350 0.005 0.000 0.267 226 T C 2.264 177.051 174.700 0.145 0.000 1.039 226 T CA 0.966 63.112 62.100 0.077 0.000 1.142 226 T CB -0.726 68.165 68.868 0.039 0.000 0.866 226 T HN 0.146 nan 8.240 nan 0.000 0.444 227 L N 1.388 122.687 121.223 0.128 0.000 1.994 227 L HA -0.084 4.259 4.340 0.005 0.000 0.208 227 L C 3.120 179.916 176.870 -0.124 0.000 1.071 227 L CA 1.963 56.780 54.840 -0.039 0.000 0.745 227 L CB -0.476 41.507 42.059 -0.128 0.000 0.892 227 L HN 0.363 nan 8.230 nan 0.000 0.431 228 R N 0.101 120.447 120.500 -0.257 0.000 2.115 228 R HA -0.154 4.189 4.340 0.005 0.000 0.230 228 R C 1.994 178.153 176.300 -0.235 0.000 1.111 228 R CA 1.279 57.099 56.100 -0.466 0.000 0.976 228 R CB -1.054 28.563 30.300 -1.138 0.000 0.870 228 R HN 0.180 nan 8.270 nan 0.000 0.445 229 L N 1.188 122.340 121.223 -0.119 0.000 2.044 229 L HA 0.034 4.378 4.340 0.005 0.000 0.205 229 L C 1.867 178.779 176.870 0.069 0.000 1.075 229 L CA 1.780 56.606 54.840 -0.023 0.000 0.747 229 L CB -0.639 41.392 42.059 -0.046 0.000 0.903 229 L HN 0.315 nan 8.230 nan 0.000 0.435 230 E N -0.327 119.887 120.200 0.023 0.000 2.097 230 E HA -0.238 4.115 4.350 0.005 0.000 0.196 230 E C 1.926 178.654 176.600 0.212 0.000 1.000 230 E CA 1.272 57.744 56.400 0.120 0.000 0.804 230 E CB -0.273 29.468 29.700 0.069 0.000 0.740 230 E HN 0.627 nan 8.360 nan 0.000 0.454 231 A N 0.790 123.648 122.820 0.063 0.000 2.235 231 A HA 0.239 4.563 4.320 0.005 0.000 0.208 231 A C 1.101 178.684 177.584 -0.002 0.000 1.172 231 A CA 0.859 52.899 52.037 0.004 0.000 0.786 231 A CB -0.602 18.359 19.000 -0.065 0.000 0.804 231 A HN 0.323 nan 8.150 nan 0.000 0.479 235 L N 1.974 123.358 121.223 0.269 0.000 2.343 235 L HA 0.500 4.843 4.340 0.005 0.000 0.278 235 L C -1.042 175.953 176.870 0.207 0.000 0.996 235 L CA -0.618 54.397 54.840 0.292 0.000 0.831 235 L CB 0.584 42.801 42.059 0.263 0.000 1.232 235 L HN 0.604 nan 8.230 nan 0.000 0.413 236 Y N 5.471 125.845 120.300 0.123 0.000 2.712 236 Y HA 0.367 4.920 4.550 0.005 0.000 0.333 236 Y C 1.453 177.385 175.900 0.053 0.000 1.225 236 Y CA 1.735 59.872 58.100 0.062 0.000 1.499 236 Y CB 0.853 39.323 38.460 0.018 0.000 1.288 236 Y HN 0.930 nan 8.280 nan 0.000 0.575 237 G N 3.385 111.805 108.800 -0.633 0.000 2.284 237 G HA2 -0.284 3.680 3.960 0.005 0.000 0.230 237 G HA3 -0.284 3.680 3.960 0.005 0.000 0.230 237 G C 0.838 175.641 174.900 -0.162 0.000 1.021 237 G CA 0.648 45.555 45.100 -0.322 0.000 0.619 237 G HN 0.606 nan 8.290 nan 0.000 0.510 238 Q N -0.183 119.563 119.800 -0.090 0.000 2.622 238 Q HA 0.303 4.646 4.340 0.005 0.000 0.208 238 Q C 0.928 176.914 176.000 -0.024 0.000 0.911 238 Q CA 0.283 56.073 55.803 -0.021 0.000 0.893 238 Q CB 0.245 29.008 28.738 0.043 0.000 1.124 238 Q HN 0.467 nan 8.270 nan 0.000 0.634 242 E N -0.797 119.410 120.200 0.011 0.000 2.401 242 E HA -0.068 4.285 4.350 0.005 0.000 0.199 242 E C 1.123 177.707 176.600 -0.026 0.000 1.023 242 E CA 1.682 58.080 56.400 -0.003 0.000 0.859 242 E CB -0.191 29.499 29.700 -0.017 0.000 0.780 242 E HN 0.603 nan 8.360 nan 0.000 0.523 243 T N -1.630 112.906 114.554 -0.031 0.000 3.060 243 T HA 0.122 4.475 4.350 0.005 0.000 0.249 243 T C 0.710 175.397 174.700 -0.020 0.000 1.079 243 T CA -0.194 61.892 62.100 -0.023 0.000 1.013 243 T CB 0.189 69.045 68.868 -0.020 0.000 0.975 243 T HN -0.159 nan 8.240 nan 0.000 0.518 244 I N 2.093 122.646 120.570 -0.027 0.000 2.404 244 I HA 0.450 4.623 4.170 0.005 0.000 0.293 244 I C 0.380 176.492 176.117 -0.009 0.000 0.992 244 I CA -1.248 60.041 61.300 -0.017 0.000 1.149 244 I CB 1.341 39.323 38.000 -0.030 0.000 1.315 244 I HN 0.139 nan 8.210 nan 0.000 0.446 245 S N 7.864 123.567 115.700 0.005 0.000 2.564 245 S HA 0.266 4.739 4.470 0.005 0.000 0.278 245 S C -1.161 173.447 174.600 0.013 0.000 1.333 245 S CA -0.928 57.279 58.200 0.011 0.000 1.048 245 S CB 0.795 64.014 63.200 0.032 0.000 0.900 245 S HN 0.484 nan 8.310 nan 0.000 0.505 246 P HA -0.112 nan 4.420 nan 0.000 0.219 246 P C 1.411 178.726 177.300 0.025 0.000 1.146 246 P CA 1.120 64.210 63.100 -0.017 0.000 0.808 246 P CB -0.077 31.569 31.700 -0.090 0.000 0.779 247 L N -0.876 120.381 121.223 0.056 0.000 2.191 247 L HA -0.072 4.271 4.340 0.005 0.000 0.212 247 L C 2.334 179.256 176.870 0.087 0.000 1.103 247 L CA 1.361 56.260 54.840 0.100 0.000 0.769 247 L CB -0.885 41.258 42.059 0.139 0.000 0.908 247 L HN -0.035 nan 8.230 nan 0.000 0.438 248 A N -0.688 122.172 122.820 0.066 0.000 2.345 248 A HA 0.489 4.812 4.320 0.005 0.000 0.225 248 A C 1.537 179.158 177.584 0.061 0.000 1.243 248 A CA 0.639 52.712 52.037 0.060 0.000 0.875 248 A CB -0.072 18.957 19.000 0.048 0.000 0.929 248 A HN 0.263 nan 8.150 nan 0.000 0.502 249 A N -0.283 122.579 122.820 0.069 0.000 2.616 249 A HA 0.505 4.828 4.320 0.005 0.000 0.294 249 A C 0.393 178.053 177.584 0.126 0.000 1.091 249 A CA 0.082 52.169 52.037 0.083 0.000 0.971 249 A CB -0.423 18.616 19.000 0.066 0.000 1.222 249 A HN 0.523 nan 8.150 nan 0.000 0.521 253 W N 2.954 124.294 121.300 0.066 0.000 2.468 253 W HA 0.024 4.688 4.660 0.006 0.000 0.262 253 W C 1.302 177.826 176.519 0.008 0.000 1.241 253 W CA 1.922 59.296 57.345 0.048 0.000 1.232 253 W CB -1.392 28.088 29.460 0.033 0.000 1.124 253 W HN 0.400 nan 8.180 nan 0.000 0.597 254 T N -1.388 112.738 114.554 -0.713 0.000 3.107 254 T HA 0.172 4.525 4.350 0.005 0.000 0.249 254 T C 0.723 175.107 174.700 -0.528 0.000 1.096 254 T CA -0.126 61.512 62.100 -0.770 0.000 1.012 254 T CB -0.400 67.862 68.868 -1.010 0.000 0.977 254 T HN -0.122 nan 8.240 nan 0.000 0.527 255 I N 2.606 122.902 120.570 -0.458 0.000 2.337 255 I HA 0.452 4.625 4.170 0.005 0.000 0.291 255 I C 0.612 176.361 176.117 -0.613 0.000 1.046 255 I CA -1.312 59.584 61.300 -0.674 0.000 1.324 255 I CB 0.077 37.507 38.000 -0.951 0.000 1.409 255 I HN 0.246 nan 8.210 nan 0.000 0.494 256 A N 6.882 129.362 122.820 -0.566 0.000 2.923 256 A HA 0.234 4.557 4.320 0.005 0.000 0.306 256 A C 0.649 178.115 177.584 -0.198 0.000 1.542 256 A CA -0.588 51.266 52.037 -0.305 0.000 1.225 256 A CB -0.480 18.358 19.000 -0.270 0.000 1.147 256 A HN 0.804 nan 8.150 nan 0.000 0.542 257 W N 0.782 122.093 121.300 0.018 0.000 2.363 257 W HA -0.033 4.629 4.660 0.004 0.000 0.296 257 W C 0.868 177.436 176.519 0.080 0.000 1.212 257 W CA 0.611 58.010 57.345 0.090 0.000 1.260 257 W CB 0.148 29.650 29.460 0.070 0.000 1.131 257 W HN 0.403 nan 8.180 nan 0.000 0.530 258 E N 1.042 121.400 120.200 0.262 0.000 2.231 258 E HA 0.205 4.559 4.350 0.005 0.000 0.277 258 E C -2.079 174.579 176.600 0.096 0.000 0.999 258 E CA -2.191 54.305 56.400 0.161 0.000 0.827 258 E CB 0.476 30.253 29.700 0.128 0.000 1.101 258 E HN -0.179 nan 8.360 nan 0.000 0.393 259 P HA 0.140 nan 4.420 nan 0.000 0.279 259 P C 0.130 177.499 177.300 0.116 0.000 1.239 259 P CA -0.154 62.998 63.100 0.086 0.000 0.789 259 P CB 0.981 32.718 31.700 0.062 0.000 0.933 260 A N 3.008 125.895 122.820 0.113 0.000 2.024 260 A HA -0.193 4.130 4.320 0.005 0.000 0.220 260 A C 1.425 179.069 177.584 0.099 0.000 1.164 260 A CA 1.862 53.971 52.037 0.120 0.000 0.643 260 A CB -1.045 18.009 19.000 0.090 0.000 0.806 260 A HN 0.646 nan 8.150 nan 0.000 0.451 261 D N -1.035 119.414 120.400 0.082 0.000 2.340 261 D HA -0.042 4.601 4.640 0.005 0.000 0.220 261 D C 0.850 177.200 176.300 0.083 0.000 1.039 261 D CA -0.110 53.931 54.000 0.069 0.000 0.866 261 D CB -0.465 40.367 40.800 0.053 0.000 0.913 261 D HN 0.399 nan 8.370 nan 0.000 0.523 262 R N 1.147 121.714 120.500 0.112 0.000 2.248 262 R HA 0.115 4.458 4.340 0.005 0.000 0.337 262 R C -0.865 175.551 176.300 0.193 0.000 1.085 262 R CA -0.551 55.635 56.100 0.144 0.000 0.934 262 R CB 0.176 30.561 30.300 0.143 0.000 1.034 262 R HN -0.147 nan 8.270 nan 0.000 0.465 263 D N 4.763 125.263 120.400 0.168 0.000 2.351 263 D HA 0.138 4.781 4.640 0.005 0.000 0.251 263 D C -0.933 175.548 176.300 0.301 0.000 1.137 263 D CA 0.209 54.302 54.000 0.156 0.000 0.879 263 D CB 0.357 41.260 40.800 0.171 0.000 1.181 263 D HN 0.362 nan 8.370 nan 0.000 0.448 264 F N 1.371 121.351 119.950 0.051 0.000 2.645 264 F HA 0.526 5.057 4.527 0.008 0.000 0.310 264 F C -0.782 174.884 175.800 -0.223 0.000 1.102 264 F CA -1.399 56.520 58.000 -0.135 0.000 0.952 264 F CB 0.540 39.424 39.000 -0.195 0.000 1.326 264 F HN 0.090 nan 8.300 nan 0.000 0.456 265 I N 2.490 122.896 120.570 -0.274 0.000 2.598 265 I HA 0.366 4.539 4.170 0.005 0.000 0.284 265 I C 1.143 177.213 176.117 -0.078 0.000 1.140 265 I CA 1.086 62.243 61.300 -0.238 0.000 1.420 265 I CB 0.371 38.202 38.000 -0.282 0.000 1.387 265 I HN 1.134 nan 8.210 nan 0.000 0.553 266 G N 5.052 113.774 108.800 -0.129 0.000 2.194 266 G HA2 -0.285 3.678 3.960 0.005 0.000 0.236 266 G HA3 -0.285 3.678 3.960 0.005 0.000 0.236 266 G C 1.229 175.995 174.900 -0.225 0.000 0.987 266 G CA 0.384 45.425 45.100 -0.100 0.000 0.635 266 G HN 0.682 nan 8.290 nan 0.000 0.520 267 R N 0.722 120.871 120.500 -0.586 0.000 2.080 267 R HA -0.084 4.259 4.340 0.005 0.000 0.236 267 R C 2.252 178.388 176.300 -0.273 0.000 1.137 267 R CA 2.368 57.972 56.100 -0.826 0.000 0.943 267 R CB -0.264 29.282 30.300 -1.258 0.000 0.846 267 R HN 0.437 nan 8.270 nan 0.000 0.431 268 E N 0.216 120.306 120.200 -0.184 0.000 2.106 268 E HA -0.076 4.278 4.350 0.005 0.000 0.192 268 E C 1.789 178.373 176.600 -0.028 0.000 0.984 268 E CA 1.307 57.668 56.400 -0.066 0.000 0.806 268 E CB -0.196 29.473 29.700 -0.053 0.000 0.750 268 E HN 0.496 nan 8.360 nan 0.000 0.458 269 A N 0.528 123.323 122.820 -0.042 0.000 1.933 269 A HA -0.146 4.178 4.320 0.005 0.000 0.218 269 A C 2.091 179.684 177.584 0.015 0.000 1.175 269 A CA 1.046 53.068 52.037 -0.024 0.000 0.628 269 A CB -0.550 18.433 19.000 -0.028 0.000 0.814 269 A HN 0.239 nan 8.150 nan 0.000 0.444 270 L N 0.129 121.382 121.223 0.049 0.000 2.046 270 L HA -0.136 4.207 4.340 0.005 0.000 0.208 270 L C 2.287 179.341 176.870 0.307 0.000 1.077 270 L CA 2.141 57.078 54.840 0.162 0.000 0.747 270 L CB -0.664 41.471 42.059 0.127 0.000 0.896 270 L HN 0.507 nan 8.230 nan 0.000 0.432 271 E N -1.311 119.059 120.200 0.284 0.000 2.077 271 E HA -0.205 4.148 4.350 0.005 0.000 0.193 271 E C 2.163 178.816 176.600 0.088 0.000 0.989 271 E CA 1.491 58.023 56.400 0.220 0.000 0.800 271 E CB -0.158 29.630 29.700 0.146 0.000 0.746 271 E HN 0.352 nan 8.360 nan 0.000 0.452 272 V N 1.323 121.263 119.914 0.043 0.000 2.358 272 V HA -0.281 3.843 4.120 0.005 0.000 0.246 272 V C 2.232 178.297 176.094 -0.048 0.000 1.047 272 V CA 1.809 64.090 62.300 -0.031 0.000 1.035 272 V CB -0.498 31.242 31.823 -0.139 0.000 0.658 272 V HN 0.248 nan 8.190 nan 0.000 0.452 273 Q N -0.365 119.430 119.800 -0.008 0.000 2.096 273 Q HA -0.250 4.093 4.340 0.005 0.000 0.204 273 Q C 2.468 178.529 176.000 0.102 0.000 0.982 273 Q CA 1.929 57.754 55.803 0.037 0.000 0.850 273 Q CB -0.287 28.490 28.738 0.063 0.000 0.901 273 Q HN 0.533 nan 8.270 nan 0.000 0.422 274 R N 0.990 121.558 120.500 0.114 0.000 2.081 274 R HA -0.175 4.168 4.340 0.005 0.000 0.235 274 R C 1.807 178.120 176.300 0.021 0.000 1.131 274 R CA 1.565 57.693 56.100 0.046 0.000 0.960 274 R CB 0.076 30.307 30.300 -0.115 0.000 0.856 274 R HN 0.280 nan 8.270 nan 0.000 0.436 275 E N -0.898 119.334 120.200 0.052 0.000 2.085 275 E HA -0.211 4.143 4.350 0.005 0.000 0.194 275 E C 1.945 178.626 176.600 0.137 0.000 0.994 275 E CA 1.430 57.882 56.400 0.086 0.000 0.801 275 E CB -0.115 29.674 29.700 0.149 0.000 0.743 275 E HN 0.591 nan 8.360 nan 0.000 0.453 276 H N -0.610 118.461 119.070 0.002 0.000 2.470 276 H HA 0.109 4.668 4.556 0.004 0.000 0.289 276 H C 0.864 176.200 175.328 0.013 0.000 1.033 276 H CA 0.275 56.329 56.048 0.010 0.000 1.331 276 H CB 0.517 30.290 29.762 0.018 0.000 1.414 276 H HN 0.208 nan 8.280 nan 0.000 0.545 277 G N 1.040 109.924 108.800 0.141 0.000 2.692 277 G HA2 -0.181 3.782 3.960 0.005 0.000 0.686 277 G HA3 -0.181 3.782 3.960 0.005 0.000 0.686 277 G C -0.077 174.880 174.900 0.095 0.000 1.243 277 G CA -0.154 44.999 45.100 0.088 0.000 0.782 277 G HN 0.473 nan 8.290 nan 0.000 0.625 278 T N -1.538 113.060 114.554 0.074 0.000 2.864 278 T HA 0.785 5.138 4.350 0.005 0.000 0.289 278 T C 0.195 174.927 174.700 0.054 0.000 1.082 278 T CA -0.236 61.905 62.100 0.068 0.000 1.009 278 T CB 2.098 71.008 68.868 0.071 0.000 1.234 278 T HN 0.807 nan 8.240 nan 0.000 0.526 279 E N 0.671 120.902 120.200 0.051 0.000 2.410 279 E HA 0.333 4.686 4.350 0.005 0.000 0.255 279 E C -0.198 176.431 176.600 0.048 0.000 1.194 279 E CA -0.419 56.009 56.400 0.047 0.000 0.955 279 E CB 0.450 30.181 29.700 0.051 0.000 0.988 279 E HN 0.679 nan 8.360 nan 0.000 0.461 280 K N 0.100 120.526 120.400 0.042 0.000 2.469 280 K HA 0.488 4.812 4.320 0.005 0.000 0.254 280 K C -1.419 175.204 176.600 0.040 0.000 0.939 280 K CA -0.906 55.405 56.287 0.040 0.000 0.812 280 K CB 1.132 33.646 32.500 0.024 0.000 1.301 280 K HN 0.233 nan 8.250 nan 0.000 0.433 281 L N 3.327 124.579 121.223 0.048 0.000 2.260 281 L HA 0.367 4.710 4.340 0.005 0.000 0.289 281 L C -0.630 176.258 176.870 0.030 0.000 1.057 281 L CA -0.223 54.647 54.840 0.051 0.000 0.811 281 L CB 1.303 43.405 42.059 0.072 0.000 1.184 281 L HN 0.638 nan 8.230 nan 0.000 0.429 282 V N 2.149 122.078 119.914 0.024 0.000 3.103 282 V HA 0.985 5.108 4.120 0.005 0.000 0.318 282 V C 0.270 176.387 176.094 0.039 0.000 1.114 282 V CA -0.322 61.977 62.300 -0.002 0.000 1.020 282 V CB 1.318 33.123 31.823 -0.031 0.000 1.085 282 V HN 0.773 nan 8.190 nan 0.000 0.446 283 G N 0.741 109.550 108.800 0.015 0.000 2.412 283 G HA2 0.679 4.643 3.960 0.005 0.000 0.318 283 G HA3 0.679 4.643 3.960 0.005 0.000 0.318 283 G C -1.083 173.930 174.900 0.188 0.000 1.146 283 G CA -0.837 44.361 45.100 0.165 0.000 0.882 283 G HN 0.835 nan 8.290 nan 0.000 0.501 284 L N 1.100 122.493 121.223 0.283 0.000 2.381 284 L HA 0.630 4.973 4.340 0.005 0.000 0.268 284 L C -0.346 176.634 176.870 0.184 0.000 0.997 284 L CA -0.964 53.974 54.840 0.163 0.000 0.818 284 L CB 2.187 44.302 42.059 0.094 0.000 1.310 284 L HN 0.249 nan 8.230 nan 0.000 0.416 288 E N 2.571 122.758 120.200 -0.022 0.000 2.404 288 E HA 0.277 4.631 4.350 0.005 0.000 0.261 288 E C -0.141 176.494 176.600 0.058 0.000 1.074 288 E CA -0.154 56.256 56.400 0.016 0.000 0.917 288 E CB 0.602 30.307 29.700 0.008 0.000 0.965 288 E HN 0.234 nan 8.360 nan 0.000 0.433 289 K N 0.782 121.219 120.400 0.060 0.000 2.382 289 K HA 0.419 4.742 4.320 0.005 0.000 0.275 289 K C 0.525 177.168 176.600 0.071 0.000 1.009 289 K CA 0.105 56.439 56.287 0.079 0.000 0.970 289 K CB 0.508 33.040 32.500 0.052 0.000 0.934 289 K HN 0.785 nan 8.250 nan 0.000 0.479 290 G N -0.437 108.417 108.800 0.090 0.000 2.347 290 G HA2 0.085 4.048 3.960 0.005 0.000 0.477 290 G HA3 0.085 4.048 3.960 0.005 0.000 0.477 290 G C -1.709 173.261 174.900 0.117 0.000 1.349 290 G CA -0.973 44.171 45.100 0.073 0.000 1.000 290 G HN 0.313 nan 8.290 nan 0.000 0.605 291 V N 0.613 120.580 119.914 0.089 0.000 2.588 291 V HA 0.586 4.709 4.120 0.005 0.000 0.304 291 V C 0.580 176.715 176.094 0.068 0.000 1.042 291 V CA -0.795 61.570 62.300 0.108 0.000 0.877 291 V CB 1.589 33.471 31.823 0.098 0.000 0.996 291 V HN 0.768 nan 8.190 nan 0.000 0.425 292 L N 4.962 126.221 121.223 0.061 0.000 2.410 292 L HA 0.463 4.806 4.340 0.005 0.000 0.273 292 L C 0.524 177.416 176.870 0.036 0.000 1.152 292 L CA 0.105 54.970 54.840 0.041 0.000 0.855 292 L CB 0.311 42.388 42.059 0.028 0.000 1.129 292 L HN 0.568 nan 8.230 nan 0.000 0.463 293 R N 1.908 122.429 120.500 0.035 0.000 2.664 293 R HA 0.330 4.673 4.340 0.005 0.000 0.286 293 R C -0.546 175.775 176.300 0.034 0.000 0.967 293 R CA -1.172 54.948 56.100 0.033 0.000 0.933 293 R CB 1.230 31.549 30.300 0.031 0.000 1.146 293 R HN 0.527 nan 8.270 nan 0.000 0.468 294 N N 2.567 121.287 118.700 0.034 0.000 2.294 294 N HA -0.105 4.638 4.740 0.005 0.000 0.248 294 N C 0.004 175.534 175.510 0.033 0.000 1.242 294 N CA 0.842 53.913 53.050 0.035 0.000 0.848 294 N CB 0.193 38.702 38.487 0.037 0.000 1.084 294 N HN 0.700 nan 8.380 nan 0.000 0.457 295 E N -2.510 117.711 120.200 0.034 0.000 3.916 295 E HA -0.272 4.081 4.350 0.005 0.000 0.331 295 E C -0.363 176.257 176.600 0.034 0.000 0.729 295 E CA 0.250 56.669 56.400 0.031 0.000 1.222 295 E CB -1.219 28.497 29.700 0.026 0.000 1.633 295 E HN 0.350 nan 8.360 nan 0.000 0.437 296 L N 2.137 123.382 121.223 0.037 0.000 2.499 296 L HA 0.125 4.468 4.340 0.005 0.000 0.273 296 L C -2.030 174.867 176.870 0.047 0.000 1.195 296 L CA -0.778 54.086 54.840 0.039 0.000 0.882 296 L CB 0.299 42.382 42.059 0.040 0.000 1.133 296 L HN -0.228 nan 8.230 nan 0.000 0.483 297 P HA 0.159 nan 4.420 nan 0.000 0.272 297 P C -1.372 175.972 177.300 0.073 0.000 1.223 297 P CA -0.162 62.971 63.100 0.055 0.000 0.784 297 P CB 0.771 32.496 31.700 0.042 0.000 0.923 298 V N 3.735 123.709 119.914 0.101 0.000 2.443 298 V HA 0.428 4.551 4.120 0.005 0.000 0.293 298 V C 0.174 176.388 176.094 0.200 0.000 1.021 298 V CA -0.537 61.850 62.300 0.144 0.000 0.848 298 V CB 1.398 33.318 31.823 0.161 0.000 0.998 298 V HN 0.452 nan 8.190 nan 0.000 0.424 299 R N 4.429 125.043 120.500 0.190 0.000 2.637 299 R HA 0.882 5.225 4.340 0.005 0.000 0.291 299 R C -1.171 175.304 176.300 0.291 0.000 0.963 299 R CA -0.504 55.687 56.100 0.152 0.000 0.901 299 R CB 2.457 32.790 30.300 0.056 0.000 1.160 299 R HN 0.720 nan 8.270 nan 0.000 0.457 300 F N -2.381 117.613 119.950 0.073 0.000 2.773 300 F HA 0.522 5.052 4.527 0.005 0.000 0.314 300 F C -1.339 174.517 175.800 0.094 0.000 1.160 300 F CA -0.985 57.059 58.000 0.073 0.000 0.920 300 F CB 1.572 40.615 39.000 0.071 0.000 1.323 300 F HN 0.187 nan 8.300 nan 0.000 0.457 301 T N 1.514 116.187 114.554 0.198 0.000 2.807 301 T HA 0.441 4.795 4.350 0.005 0.000 0.279 301 T C -0.973 173.889 174.700 0.271 0.000 0.993 301 T CA -0.557 61.598 62.100 0.092 0.000 0.970 301 T CB 1.287 70.182 68.868 0.046 0.000 0.950 301 T HN 0.784 nan 8.240 nan 0.000 0.441 302 D N 1.851 122.419 120.400 0.280 0.000 2.433 302 D HA 0.400 5.043 4.640 0.005 0.000 0.255 302 D C 1.428 177.826 176.300 0.162 0.000 1.226 302 D CA -0.684 53.499 54.000 0.305 0.000 1.015 302 D CB 0.373 41.392 40.800 0.365 0.000 1.091 302 D HN 0.423 nan 8.370 nan 0.000 0.527 303 A N -0.472 122.426 122.820 0.129 0.000 2.019 303 A HA -0.191 4.132 4.320 0.005 0.000 0.219 303 A C 1.853 179.472 177.584 0.060 0.000 1.164 303 A CA 1.317 53.402 52.037 0.079 0.000 0.644 303 A CB -0.657 18.379 19.000 0.061 0.000 0.805 303 A HN 0.479 nan 8.150 nan 0.000 0.449 304 Q N -1.561 118.279 119.800 0.066 0.000 2.403 304 Q HA 0.319 4.662 4.340 0.005 0.000 0.203 304 Q C 1.212 177.225 176.000 0.022 0.000 0.932 304 Q CA 0.804 56.632 55.803 0.041 0.000 0.945 304 Q CB 0.117 28.882 28.738 0.045 0.000 1.045 304 Q HN 0.907 nan 8.270 nan 0.000 0.511 305 G N 0.016 108.830 108.800 0.024 0.000 2.175 305 G HA2 -0.235 3.728 3.960 0.005 0.000 0.244 305 G HA3 -0.235 3.728 3.960 0.005 0.000 0.244 305 G C -0.219 174.645 174.900 -0.060 0.000 0.982 305 G CA -0.261 44.834 45.100 -0.008 0.000 0.641 305 G HN 0.287 nan 8.290 nan 0.000 0.527 306 N N 1.417 120.066 118.700 -0.086 0.000 2.475 306 N HA 0.250 4.994 4.740 0.005 0.000 0.267 306 N C 0.398 175.649 175.510 -0.432 0.000 1.169 306 N CA 0.333 53.233 53.050 -0.249 0.000 0.947 306 N CB 0.593 38.918 38.487 -0.269 0.000 1.061 306 N HN 0.578 nan 8.380 nan 0.000 0.466 307 Q N 1.808 121.364 119.800 -0.407 0.000 2.286 307 Q HA 0.237 4.580 4.340 0.005 0.000 0.257 307 Q C -0.412 175.206 176.000 -0.637 0.000 0.941 307 Q CA 0.034 55.594 55.803 -0.404 0.000 0.912 307 Q CB 1.067 29.670 28.738 -0.225 0.000 1.192 307 Q HN 0.466 nan 8.270 nan 0.000 0.410 308 H N 1.189 119.968 119.070 -0.484 0.000 2.747 308 H HA 0.378 4.936 4.556 0.005 0.000 0.371 308 H C -1.071 173.969 175.328 -0.480 0.000 1.161 308 H CA -0.617 55.078 56.048 -0.588 0.000 1.167 308 H CB 2.108 31.205 29.762 -1.108 0.000 1.732 308 H HN 0.647 nan 8.280 nan 0.000 0.544 309 E N 1.188 121.329 120.200 -0.099 0.000 2.244 309 E HA 0.458 4.811 4.350 0.005 0.000 0.260 309 E C -0.643 176.000 176.600 0.072 0.000 0.884 309 E CA -0.723 55.672 56.400 -0.010 0.000 0.777 309 E CB 1.400 31.096 29.700 -0.007 0.000 1.197 309 E HN 0.820 nan 8.360 nan 0.000 0.416 310 G N 3.453 112.341 108.800 0.148 0.000 2.702 310 G HA2 0.683 4.647 3.960 0.005 0.000 0.254 310 G HA3 0.683 4.647 3.960 0.005 0.000 0.254 310 G C -0.904 174.059 174.900 0.105 0.000 1.380 310 G CA -0.602 44.587 45.100 0.147 0.000 1.042 310 G HN 0.557 nan 8.290 nan 0.000 0.557 311 I N -0.755 119.870 120.570 0.092 0.000 2.692 311 I HA 0.373 4.546 4.170 0.005 0.000 0.293 311 I C -0.759 175.398 176.117 0.066 0.000 1.200 311 I CA -1.002 60.340 61.300 0.069 0.000 1.036 311 I CB 2.116 40.147 38.000 0.052 0.000 1.258 311 I HN 0.325 nan 8.210 nan 0.000 0.421 312 I N 6.207 126.813 120.570 0.061 0.000 2.598 312 I HA 0.024 4.197 4.170 0.005 0.000 0.284 312 I C 1.404 177.550 176.117 0.049 0.000 1.140 312 I CA 0.361 61.695 61.300 0.057 0.000 1.420 312 I CB 1.271 39.302 38.000 0.052 0.000 1.387 312 I HN 0.728 nan 8.210 nan 0.000 0.553 313 T N 0.671 115.257 114.554 0.053 0.000 2.983 313 T HA 0.100 4.453 4.350 0.005 0.000 0.250 313 T C 0.658 175.387 174.700 0.049 0.000 1.037 313 T CA 0.087 62.215 62.100 0.046 0.000 1.142 313 T CB 0.228 69.125 68.868 0.048 0.000 0.876 313 T HN 0.488 nan 8.240 nan 0.000 0.455 314 S N 0.011 115.744 115.700 0.055 0.000 2.575 314 S HA 0.698 5.171 4.470 0.005 0.000 0.278 314 S C -0.341 174.277 174.600 0.030 0.000 1.139 314 S CA -0.881 57.347 58.200 0.048 0.000 0.954 314 S CB 1.987 65.221 63.200 0.056 0.000 1.054 314 S HN 0.782 nan 8.310 nan 0.000 0.483 315 G N 0.464 109.276 108.800 0.019 0.000 2.533 315 G HA2 0.812 4.775 3.960 0.005 0.000 0.304 315 G HA3 0.812 4.775 3.960 0.005 0.000 0.304 315 G C -0.994 173.900 174.900 -0.011 0.000 1.263 315 G CA -0.626 44.471 45.100 -0.004 0.000 0.964 315 G HN 0.683 nan 8.290 nan 0.000 0.479 316 T N -0.853 113.677 114.554 -0.040 0.000 2.718 316 T HA 0.487 4.840 4.350 0.005 0.000 0.306 316 T C -1.997 172.700 174.700 -0.006 0.000 1.485 316 T CA -0.543 61.548 62.100 -0.016 0.000 0.997 316 T CB 1.200 70.040 68.868 -0.047 0.000 1.504 316 T HN 0.519 nan 8.240 nan 0.000 0.497 317 F N 2.757 122.645 119.950 -0.103 0.000 2.404 317 F HA 0.593 5.123 4.527 0.005 0.000 0.358 317 F C 0.608 176.290 175.800 -0.196 0.000 1.120 317 F CA -0.354 57.574 58.000 -0.120 0.000 1.144 317 F CB 1.010 39.957 39.000 -0.088 0.000 1.133 317 F HN 0.395 nan 8.300 nan 0.000 0.495 318 S N 8.321 123.583 115.700 -0.730 0.000 2.443 318 S HA 0.220 4.693 4.470 0.005 0.000 0.284 318 S C -1.638 172.593 174.600 -0.614 0.000 1.206 318 S CA -1.238 56.589 58.200 -0.623 0.000 1.074 318 S CB 0.685 63.493 63.200 -0.653 0.000 0.963 318 S HN 0.544 nan 8.310 nan 0.000 0.501 319 P HA -0.037 nan 4.420 nan 0.000 0.217 319 P C 1.358 178.576 177.300 -0.136 0.000 1.150 319 P CA 1.063 63.945 63.100 -0.363 0.000 0.832 319 P CB 0.008 31.189 31.700 -0.865 0.000 0.787 320 T N -0.510 113.957 114.554 -0.145 0.000 2.812 320 T HA -0.013 4.340 4.350 0.005 0.000 0.264 320 T C 1.649 176.287 174.700 -0.103 0.000 1.042 320 T CA 1.075 63.211 62.100 0.061 0.000 1.140 320 T CB -0.687 68.258 68.868 0.129 0.000 0.870 320 T HN 0.064 nan 8.240 nan 0.000 0.445 321 L N -0.014 121.004 121.223 -0.341 0.000 2.307 321 L HA 0.281 4.624 4.340 0.005 0.000 0.211 321 L C 1.957 178.449 176.870 -0.630 0.000 1.099 321 L CA 0.541 55.036 54.840 -0.575 0.000 0.816 321 L CB -0.429 41.004 42.059 -1.043 0.000 0.952 321 L HN 0.479 nan 8.230 nan 0.000 0.455 322 G N -0.110 108.337 108.800 -0.588 0.000 2.149 322 G HA2 -0.298 3.665 3.960 0.005 0.000 0.235 322 G HA3 -0.298 3.665 3.960 0.005 0.000 0.235 322 G C -0.138 174.526 174.900 -0.394 0.000 1.018 322 G CA 0.421 45.320 45.100 -0.336 0.000 0.728 322 G HN 0.458 nan 8.290 nan 0.000 0.508 323 Y N -2.789 117.071 120.300 -0.733 0.000 2.764 323 Y HA 0.799 5.352 4.550 0.005 0.000 0.331 323 Y C 0.103 175.590 175.900 -0.689 0.000 1.280 323 Y CA -1.286 56.490 58.100 -0.540 0.000 1.065 323 Y CB 0.179 38.530 38.460 -0.182 0.000 1.319 323 Y HN 0.192 nan 8.280 nan 0.000 0.453 324 S N 2.034 117.728 115.700 -0.011 0.000 2.565 324 S HA 0.698 5.171 4.470 0.005 0.000 0.274 324 S C -0.262 174.312 174.600 -0.043 0.000 1.309 324 S CA -0.465 57.709 58.200 -0.044 0.000 1.043 324 S CB -0.063 63.188 63.200 0.085 0.000 0.939 324 S HN 0.677 nan 8.310 nan 0.000 0.504 325 I N -0.920 119.526 120.570 -0.207 0.000 3.042 325 I HA 1.019 5.193 4.170 0.005 0.000 0.310 325 I C -0.720 175.234 176.117 -0.271 0.000 1.117 325 I CA -1.371 59.718 61.300 -0.352 0.000 1.003 325 I CB 2.104 39.544 38.000 -0.934 0.000 1.228 325 I HN 0.633 nan 8.210 nan 0.000 0.443 326 A N 3.681 126.390 122.820 -0.185 0.000 2.604 326 A HA 0.750 5.073 4.320 0.005 0.000 0.295 326 A C -1.487 176.195 177.584 0.164 0.000 1.067 326 A CA -0.663 51.363 52.037 -0.019 0.000 0.683 326 A CB 1.571 20.586 19.000 0.025 0.000 1.281 326 A HN 0.745 nan 8.150 nan 0.000 0.407 327 L N 0.979 122.294 121.223 0.154 0.000 2.334 327 L HA 0.742 5.086 4.340 0.005 0.000 0.277 327 L C 0.444 177.380 176.870 0.110 0.000 1.075 327 L CA -0.288 54.655 54.840 0.172 0.000 0.804 327 L CB 1.699 43.853 42.059 0.158 0.000 1.174 327 L HN 0.940 nan 8.230 nan 0.000 0.438 328 A N 3.291 126.169 122.820 0.098 0.000 2.486 328 A HA 0.611 4.934 4.320 0.005 0.000 0.300 328 A C -0.975 176.651 177.584 0.069 0.000 1.048 328 A CA -0.700 51.384 52.037 0.079 0.000 0.696 328 A CB 1.618 20.666 19.000 0.079 0.000 1.278 328 A HN 0.747 nan 8.150 nan 0.000 0.405 329 R N 1.379 121.920 120.500 0.068 0.000 2.221 329 R HA 0.588 4.931 4.340 0.005 0.000 0.327 329 R C -0.801 175.550 176.300 0.086 0.000 1.033 329 R CA -0.164 55.975 56.100 0.066 0.000 0.887 329 R CB 0.673 31.006 30.300 0.055 0.000 1.057 329 R HN 0.972 nan 8.270 nan 0.000 0.455 330 V N 2.087 122.054 119.914 0.089 0.000 2.925 330 V HA 0.649 4.772 4.120 0.005 0.000 0.311 330 V C -2.722 173.451 176.094 0.131 0.000 1.104 330 V CA -3.034 59.359 62.300 0.155 0.000 0.954 330 V CB 1.826 33.734 31.823 0.142 0.000 1.022 330 V HN 0.668 nan 8.190 nan 0.000 0.427 331 P HA 0.277 nan 4.420 nan 0.000 0.267 331 P C 0.206 177.522 177.300 0.028 0.000 1.201 331 P CA 0.995 64.113 63.100 0.030 0.000 0.775 331 P CB 0.139 31.715 31.700 -0.207 0.000 0.854 332 E N 0.781 120.961 120.200 -0.034 0.000 2.437 332 E HA 0.360 4.713 4.350 0.005 0.000 0.263 332 E C 1.312 177.894 176.600 -0.030 0.000 1.030 332 E CA 0.195 56.578 56.400 -0.027 0.000 0.934 332 E CB -0.923 28.772 29.700 -0.009 0.000 0.943 332 E HN 0.909 nan 8.360 nan 0.000 0.444 333 G N 0.848 109.647 108.800 -0.002 0.000 2.184 333 G HA2 -0.187 3.776 3.960 0.005 0.000 0.206 333 G HA3 -0.187 3.776 3.960 0.005 0.000 0.206 333 G C 0.481 175.407 174.900 0.043 0.000 0.995 333 G CA -0.034 45.101 45.100 0.059 0.000 0.651 333 G HN 1.061 nan 8.290 nan 0.000 0.511 334 I N 1.646 122.080 120.570 -0.226 0.000 2.813 334 I HA 0.471 4.644 4.170 0.005 0.000 0.287 334 I C 1.420 177.358 176.117 -0.298 0.000 1.196 334 I CA 0.853 61.746 61.300 -0.677 0.000 1.421 334 I CB 0.680 38.087 38.000 -0.988 0.000 1.365 334 I HN 0.190 nan 8.210 nan 0.000 0.591 335 G N 4.353 113.005 108.800 -0.246 0.000 2.773 335 G HA2 0.158 4.122 3.960 0.005 0.000 0.186 335 G HA3 0.158 4.122 3.960 0.005 0.000 0.186 335 G C 0.446 175.273 174.900 -0.122 0.000 1.411 335 G CA -0.136 44.894 45.100 -0.118 0.000 1.054 335 G HN 0.644 nan 8.290 nan 0.000 0.579 336 E N -0.317 119.840 120.200 -0.072 0.000 2.371 336 E HA 0.063 4.416 4.350 0.005 0.000 0.194 336 E C 1.080 177.647 176.600 -0.056 0.000 1.012 336 E CA 0.899 57.263 56.400 -0.060 0.000 0.860 336 E CB 0.205 29.882 29.700 -0.038 0.000 0.811 336 E HN 0.493 nan 8.360 nan 0.000 0.502 337 T N -2.397 112.126 114.554 -0.053 0.000 2.883 337 T HA 0.806 5.160 4.350 0.005 0.000 0.296 337 T C -0.510 174.175 174.700 -0.024 0.000 1.117 337 T CA -0.555 61.526 62.100 -0.031 0.000 1.006 337 T CB 2.568 71.432 68.868 -0.007 0.000 1.191 337 T HN 0.017 nan 8.240 nan 0.000 0.508 338 A N 0.802 123.629 122.820 0.012 0.000 2.568 338 A HA 0.805 5.128 4.320 0.005 0.000 0.291 338 A C -1.719 175.915 177.584 0.082 0.000 1.159 338 A CA -0.953 51.129 52.037 0.076 0.000 0.679 338 A CB 1.241 20.283 19.000 0.070 0.000 1.285 338 A HN 0.794 nan 8.150 nan 0.000 0.428 339 I N 1.281 121.920 120.570 0.114 0.000 2.465 339 I HA 0.566 4.740 4.170 0.005 0.000 0.291 339 I C -0.234 175.930 176.117 0.079 0.000 1.014 339 I CA -0.580 60.768 61.300 0.081 0.000 1.093 339 I CB 1.158 39.203 38.000 0.075 0.000 1.267 339 I HN 0.705 nan 8.210 nan 0.000 0.431 340 V N 3.304 123.253 119.914 0.058 0.000 2.960 340 V HA 0.580 4.703 4.120 0.005 0.000 0.315 340 V C -0.431 175.687 176.094 0.040 0.000 1.087 340 V CA -0.874 61.458 62.300 0.052 0.000 0.982 340 V CB 2.238 34.091 31.823 0.050 0.000 1.039 340 V HN 0.649 nan 8.190 nan 0.000 0.437 341 Q N 2.989 122.811 119.800 0.036 0.000 2.294 341 Q HA 0.551 4.894 4.340 0.005 0.000 0.257 341 Q C -1.018 174.998 176.000 0.027 0.000 0.955 341 Q CA -0.178 55.642 55.803 0.029 0.000 0.936 341 Q CB 1.577 30.331 28.738 0.025 0.000 1.188 341 Q HN 0.671 nan 8.270 nan 0.000 0.420 342 I N 2.758 123.343 120.570 0.025 0.000 2.478 342 I HA 0.258 4.431 4.170 0.005 0.000 0.287 342 I C 0.386 176.514 176.117 0.020 0.000 1.042 342 I CA -0.486 60.829 61.300 0.024 0.000 1.067 342 I CB 1.540 39.557 38.000 0.027 0.000 1.233 342 I HN 0.705 nan 8.210 nan 0.000 0.431 343 R N 3.622 124.133 120.500 0.018 0.000 3.422 343 R HA -0.248 4.096 4.340 0.005 0.000 0.267 343 R C 0.270 176.578 176.300 0.013 0.000 1.074 343 R CA 0.611 56.719 56.100 0.014 0.000 0.718 343 R CB -1.364 28.944 30.300 0.013 0.000 1.157 343 R HN 0.855 nan 8.270 nan 0.000 0.440 344 N N -2.541 116.167 118.700 0.014 0.000 2.782 344 N HA -0.199 4.544 4.740 0.005 0.000 0.251 344 N C -0.375 175.142 175.510 0.013 0.000 1.101 344 N CA 2.001 55.058 53.050 0.012 0.000 0.764 344 N CB -0.335 38.158 38.487 0.010 0.000 1.122 344 N HN 0.818 nan 8.380 nan 0.000 0.561 345 R N -0.203 120.306 120.500 0.015 0.000 2.774 345 R HA 0.683 5.026 4.340 0.005 0.000 0.272 345 R C 0.155 176.466 176.300 0.018 0.000 1.000 345 R CA -0.142 55.967 56.100 0.015 0.000 0.906 345 R CB 0.662 30.970 30.300 0.013 0.000 1.227 345 R HN 0.370 nan 8.270 nan 0.000 0.468 349 V N -1.659 118.262 119.914 0.011 0.000 3.001 349 V HA 0.756 4.879 4.120 0.005 0.000 0.314 349 V C -0.347 175.743 176.094 -0.008 0.000 1.099 349 V CA -0.900 61.401 62.300 0.001 0.000 0.989 349 V CB 2.486 34.320 31.823 0.018 0.000 1.040 349 V HN 0.668 nan 8.190 nan 0.000 0.434 350 K N 1.801 122.190 120.400 -0.018 0.000 2.201 350 K HA 0.635 4.958 4.320 0.005 0.000 0.278 350 K C -1.063 175.535 176.600 -0.004 0.000 1.027 350 K CA -0.512 55.762 56.287 -0.021 0.000 0.909 350 K CB 1.670 34.147 32.500 -0.037 0.000 1.062 350 K HN 0.708 nan 8.250 nan 0.000 0.465 351 V N 4.313 124.211 119.914 -0.026 0.000 2.432 351 V HA 0.241 4.364 4.120 0.005 0.000 0.275 351 V C 0.430 176.503 176.094 -0.035 0.000 1.043 351 V CA -0.346 61.932 62.300 -0.036 0.000 0.925 351 V CB 0.979 32.746 31.823 -0.093 0.000 0.985 351 V HN 1.060 nan 8.190 nan 0.000 0.466 352 T N 2.070 116.609 114.554 -0.025 0.000 2.716 352 T HA 0.560 4.913 4.350 0.005 0.000 0.286 352 T C -0.410 174.221 174.700 -0.115 0.000 1.052 352 T CA -1.139 60.925 62.100 -0.059 0.000 1.024 352 T CB 1.458 70.304 68.868 -0.036 0.000 1.349 352 T HN 0.440 nan 8.240 nan 0.000 0.525 353 K N 1.842 122.143 120.400 -0.165 0.000 2.380 353 K HA 0.236 4.559 4.320 0.005 0.000 0.267 353 K C -2.058 174.332 176.600 -0.350 0.000 0.990 353 K CA -1.512 54.650 56.287 -0.208 0.000 0.946 353 K CB 0.135 32.511 32.500 -0.207 0.000 0.937 353 K HN 0.446 nan 8.250 nan 0.000 0.491 354 P HA 0.037 nan 4.420 nan 0.000 0.228 354 P C -0.955 176.092 177.300 -0.422 0.000 1.748 354 P CA 0.225 63.148 63.100 -0.296 0.000 0.909 354 P CB 0.094 31.743 31.700 -0.085 0.000 1.882 355 V N 0.590 120.013 119.914 -0.817 0.000 3.098 355 V HA 0.409 4.532 4.120 0.005 0.000 0.294 355 V C -0.836 174.759 176.094 -0.832 0.000 1.351 355 V CA -0.494 61.450 62.300 -0.594 0.000 0.999 355 V CB 1.628 33.276 31.823 -0.291 0.000 1.104 355 V HN -0.024 nan 8.190 nan 0.000 0.438 356 F N 3.868 123.794 119.950 -0.040 0.000 2.671 356 F HA 0.568 5.098 4.527 0.005 0.000 0.303 356 F C 0.241 176.018 175.800 -0.038 0.000 0.935 356 F CA 0.032 58.014 58.000 -0.030 0.000 1.136 356 F CB 0.864 39.844 39.000 -0.033 0.000 0.929 356 F HN 0.310 nan 8.300 nan 0.000 0.659 357 V N 1.655 121.648 119.914 0.133 0.000 2.733 357 V HA 0.568 4.691 4.120 0.005 0.000 0.306 357 V C -0.853 175.248 176.094 0.012 0.000 1.084 357 V CA -0.941 61.395 62.300 0.059 0.000 0.905 357 V CB 2.422 34.282 31.823 0.062 0.000 1.010 357 V HN 0.081 nan 8.190 nan 0.000 0.424 358 R N 3.081 123.575 120.500 -0.010 0.000 2.651 358 R HA 0.505 4.848 4.340 0.005 0.000 0.278 358 R C -0.555 175.730 176.300 -0.025 0.000 1.010 358 R CA -0.979 55.103 56.100 -0.029 0.000 0.896 358 R CB 1.636 31.905 30.300 -0.050 0.000 1.211 358 R HN 0.767 nan 8.270 nan 0.000 0.456 359 N N 1.080 119.764 118.700 -0.027 0.000 2.705 359 N HA -0.209 4.534 4.740 0.005 0.000 0.255 359 N C 0.620 176.120 175.510 -0.017 0.000 1.008 359 N CA 1.520 54.555 53.050 -0.024 0.000 0.742 359 N CB -0.884 37.586 38.487 -0.027 0.000 0.906 359 N HN 1.155 nan 8.380 nan 0.000 0.541 360 G N -1.036 107.756 108.800 -0.013 0.000 2.155 360 G HA2 -0.357 3.607 3.960 0.005 0.000 0.257 360 G HA3 -0.357 3.607 3.960 0.005 0.000 0.257 360 G C -0.013 174.892 174.900 0.008 0.000 0.983 360 G CA 1.110 46.209 45.100 -0.000 0.000 0.676 360 G HN 0.715 nan 8.290 nan 0.000 0.528 361 K N -0.220 120.182 120.400 0.004 0.000 2.498 361 K HA 0.706 5.029 4.320 0.005 0.000 0.254 361 K C 0.404 177.010 176.600 0.011 0.000 0.933 361 K CA -0.315 55.976 56.287 0.007 0.000 0.806 361 K CB 1.541 34.039 32.500 -0.002 0.000 1.301 361 K HN 0.795 nan 8.250 nan 0.000 0.432 362 A N 2.397 125.228 122.820 0.019 0.000 2.540 362 A HA 0.171 4.494 4.320 0.005 0.000 0.239 362 A C 0.440 178.034 177.584 0.018 0.000 1.061 362 A CA -0.154 51.902 52.037 0.031 0.000 0.758 362 A CB -0.283 18.743 19.000 0.043 0.000 0.991 362 A HN 0.593 nan 8.150 nan 0.000 0.502 363 V N 0.494 120.417 119.914 0.013 0.000 3.139 363 V HA 0.381 4.504 4.120 0.005 0.000 0.307 363 V C 1.528 177.615 176.094 -0.012 0.000 1.095 363 V CA 0.211 62.500 62.300 -0.019 0.000 1.160 363 V CB -0.297 31.491 31.823 -0.058 0.000 1.003 363 V HN 1.494 nan 8.190 nan 0.000 0.489 364 A N 2.989 125.793 122.820 -0.026 0.000 1.948 364 A HA -0.059 4.264 4.320 0.005 0.000 0.220 364 A C 2.156 179.732 177.584 -0.014 0.000 1.177 364 A CA 2.284 54.309 52.037 -0.020 0.000 0.636 364 A CB -1.461 17.522 19.000 -0.029 0.000 0.815 364 A HN 1.605 nan 8.150 nan 0.000 0.449 365 G N -1.005 107.781 108.800 -0.023 0.000 2.559 365 G HA2 0.063 4.026 3.960 0.005 0.000 0.216 365 G HA3 0.063 4.026 3.960 0.005 0.000 0.216 365 G C 1.140 176.046 174.900 0.010 0.000 1.126 365 G CA 0.798 45.888 45.100 -0.017 0.000 0.778 365 G HN 0.473 nan 8.290 nan 0.000 0.543 366 L N 0.312 121.556 121.223 0.035 0.000 2.769 366 L HA 0.307 4.650 4.340 0.005 0.000 0.240 366 L C 0.624 177.538 176.870 0.074 0.000 1.163 366 L CA -0.554 54.336 54.840 0.083 0.000 0.962 366 L CB -0.129 42.021 42.059 0.152 0.000 1.258 366 L HN 0.418 nan 8.230 nan 0.000 0.513 367 C N 0.000 119.323 119.300 0.039 0.000 2.653 367 C HA 0.000 4.463 4.460 0.005 0.000 0.325 367 C CA 0.000 59.037 59.018 0.031 0.000 1.963 367 C CB 0.000 27.757 27.740 0.029 0.000 2.134 367 C HN 0.000 nan 8.230 nan 0.000 0.568