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 1zk3_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 2 N N 0.376 119.072 118.700 -0.008 0.000 2.714 2 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 2 N C 0.757 176.247 175.510 -0.032 0.000 1.117 2 N CA 1.061 54.097 53.050 -0.024 0.000 0.719 2 N CB -0.734 37.742 38.487 -0.018 0.000 1.081 2 N HN 0.736 nan 8.380 nan 0.000 0.557 3 R N 0.010 120.492 120.500 -0.031 0.000 2.236 3 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 3 R C 1.243 177.490 176.300 -0.088 0.000 1.036 3 R CA 0.712 56.790 56.100 -0.038 0.000 1.001 3 R CB 0.230 30.524 30.300 -0.009 0.000 0.896 3 R HN 0.255 nan 8.270 nan 0.000 0.464 4 L N 0.691 121.843 121.223 -0.119 0.000 3.218 4 L HA 0.182 4.522 4.340 -0.000 0.000 0.279 4 L C -0.074 176.712 176.870 -0.140 0.000 1.287 4 L CA -0.426 54.303 54.840 -0.184 0.000 1.024 4 L CB 0.362 42.229 42.059 -0.320 0.000 1.409 4 L HN 0.075 nan 8.230 nan 0.000 0.580 5 D N 1.335 121.680 120.400 -0.093 0.000 2.531 5 D HA -0.009 4.631 4.640 -0.000 0.000 0.239 5 D C 1.264 177.521 176.300 -0.071 0.000 1.144 5 D CA 1.693 55.651 54.000 -0.071 0.000 0.869 5 D CB 1.123 41.895 40.800 -0.047 0.000 1.160 5 D HN 0.485 nan 8.370 nan 0.000 0.484 6 G N 3.639 112.399 108.800 -0.066 0.000 2.212 6 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.266 6 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.266 6 G C 0.402 175.260 174.900 -0.069 0.000 0.978 6 G CA 0.292 45.359 45.100 -0.056 0.000 0.632 6 G HN 0.543 nan 8.290 nan 0.000 0.537 7 K N 0.241 120.579 120.400 -0.103 0.000 2.295 7 K HA 0.543 4.863 4.320 -0.000 0.000 0.270 7 K C 0.065 176.592 176.600 -0.122 0.000 1.011 7 K CA -0.254 55.961 56.287 -0.120 0.000 0.953 7 K CB 1.973 34.361 32.500 -0.187 0.000 0.956 7 K HN 0.200 nan 8.250 nan 0.000 0.477 8 V N 1.911 121.771 119.914 -0.089 0.000 2.409 8 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 8 V C -0.350 175.711 176.094 -0.055 0.000 1.017 8 V CA -0.927 61.323 62.300 -0.082 0.000 0.841 8 V CB 1.383 33.201 31.823 -0.009 0.000 1.003 8 V HN 0.849 nan 8.190 nan 0.000 0.426 9 A N 6.074 128.868 122.820 -0.043 0.000 2.340 9 A HA 0.937 5.257 4.320 -0.000 0.000 0.331 9 A C -0.800 176.798 177.584 0.023 0.000 1.140 9 A CA -0.617 51.447 52.037 0.046 0.000 0.801 9 A CB 1.148 20.291 19.000 0.239 0.000 1.234 9 A HN 0.739 nan 8.150 nan 0.000 0.469 10 I N 1.942 122.516 120.570 0.006 0.000 2.406 10 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 10 I C -0.982 175.152 176.117 0.028 0.000 0.999 10 I CA -0.270 61.004 61.300 -0.042 0.000 1.124 10 I CB 1.626 39.522 38.000 -0.173 0.000 1.289 10 I HN 0.478 nan 8.210 nan 0.000 0.441 11 I N 5.408 125.983 120.570 0.008 0.000 2.439 11 I HA 0.192 4.362 4.170 -0.000 0.000 0.283 11 I C 0.274 176.403 176.117 0.020 0.000 1.023 11 I CA -0.559 60.742 61.300 0.001 0.000 1.100 11 I CB 1.961 39.914 38.000 -0.078 0.000 1.238 11 I HN 0.542 nan 8.210 nan 0.000 0.445 12 T N 1.568 116.157 114.554 0.057 0.000 2.884 12 T HA 0.419 4.769 4.350 -0.000 0.000 0.298 12 T C 1.097 175.824 174.700 0.045 0.000 0.998 12 T CA 0.183 62.316 62.100 0.056 0.000 1.124 12 T CB 1.382 70.322 68.868 0.121 0.000 0.931 12 T HN 1.056 nan 8.240 nan 0.000 0.531 13 G N 1.782 110.608 108.800 0.042 0.000 2.295 13 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.287 13 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.287 13 G C 0.660 175.579 174.900 0.030 0.000 1.055 13 G CA -0.070 45.052 45.100 0.037 0.000 0.922 13 G HN 1.494 nan 8.290 nan 0.000 0.503 14 G N -0.783 108.044 108.800 0.046 0.000 3.371 14 G HA2 0.384 4.344 3.960 -0.000 0.000 0.248 14 G HA3 0.384 4.344 3.960 -0.000 0.000 0.248 14 G C 1.286 176.208 174.900 0.036 0.000 1.161 14 G CA 1.336 46.447 45.100 0.018 0.000 0.796 14 G HN 1.218 nan 8.290 nan 0.000 0.539 15 T N -1.962 112.624 114.554 0.053 0.000 3.060 15 T HA 0.482 4.831 4.350 -0.000 0.000 0.249 15 T C 0.557 175.257 174.700 -0.000 0.000 1.079 15 T CA 0.010 62.126 62.100 0.026 0.000 1.013 15 T CB 0.147 69.023 68.868 0.013 0.000 0.975 15 T HN 0.074 nan 8.240 nan 0.000 0.518 16 L N -0.840 120.385 121.223 0.004 0.000 2.491 16 L HA 0.634 4.974 4.340 -0.000 0.000 0.254 16 L C 1.320 178.185 176.870 -0.008 0.000 1.048 16 L CA -0.780 54.059 54.840 -0.002 0.000 0.855 16 L CB 1.298 43.363 42.059 0.011 0.000 1.466 16 L HN 0.268 nan 8.230 nan 0.000 0.409 17 G N 0.751 109.545 108.800 -0.009 0.000 2.684 17 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.342 17 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.342 17 G C 0.946 175.831 174.900 -0.025 0.000 1.316 17 G CA 0.978 46.071 45.100 -0.011 0.000 0.994 17 G HN 0.654 nan 8.290 nan 0.000 0.541 18 I N 1.492 122.050 120.570 -0.020 0.000 2.118 18 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 18 I C 3.171 179.246 176.117 -0.071 0.000 1.070 18 I CA 2.059 63.336 61.300 -0.038 0.000 1.327 18 I CB -0.904 37.086 38.000 -0.016 0.000 1.034 18 I HN 0.616 nan 8.210 nan 0.000 0.405 19 G N 0.953 109.720 108.800 -0.055 0.000 2.446 19 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 19 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 19 G C 1.639 176.482 174.900 -0.094 0.000 1.168 19 G CA 0.824 45.879 45.100 -0.075 0.000 0.771 19 G HN 0.278 nan 8.290 nan 0.000 0.551 20 L N 1.325 122.511 121.223 -0.061 0.000 2.083 20 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 20 L C 3.020 179.838 176.870 -0.085 0.000 1.083 20 L CA 2.023 56.828 54.840 -0.057 0.000 0.752 20 L CB -0.672 41.366 42.059 -0.035 0.000 0.899 20 L HN 0.242 nan 8.230 nan 0.000 0.433 21 A N -0.293 122.467 122.820 -0.100 0.000 1.898 21 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 21 A C 2.251 179.726 177.584 -0.181 0.000 1.181 21 A CA 1.938 53.899 52.037 -0.126 0.000 0.620 21 A CB -0.793 18.131 19.000 -0.125 0.000 0.819 21 A HN 0.487 nan 8.150 nan 0.000 0.442 22 I N -0.150 120.275 120.570 -0.242 0.000 2.226 22 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 22 I C 2.973 178.789 176.117 -0.500 0.000 1.100 22 I CA 1.108 62.146 61.300 -0.437 0.000 1.374 22 I CB -0.399 37.272 38.000 -0.549 0.000 1.057 22 I HN 0.359 nan 8.210 nan 0.000 0.413 23 A N 0.460 123.091 122.820 -0.315 0.000 1.902 23 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 23 A C 2.395 179.953 177.584 -0.042 0.000 1.181 23 A CA 2.459 54.397 52.037 -0.164 0.000 0.623 23 A CB -1.099 17.851 19.000 -0.084 0.000 0.818 23 A HN 0.389 nan 8.150 nan 0.000 0.443 24 T N 0.215 114.736 114.554 -0.055 0.000 2.674 24 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 24 T C 1.961 176.674 174.700 0.021 0.000 1.039 24 T CA 1.579 63.669 62.100 -0.017 0.000 1.150 24 T CB -0.161 68.685 68.868 -0.037 0.000 0.864 24 T HN 0.335 nan 8.240 nan 0.000 0.427 25 K N 0.719 121.126 120.400 0.011 0.000 2.097 25 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 25 K C 2.022 178.763 176.600 0.235 0.000 1.050 25 K CA 1.037 57.374 56.287 0.084 0.000 0.938 25 K CB -0.771 31.739 32.500 0.017 0.000 0.718 25 K HN 0.457 nan 8.250 nan 0.000 0.442 26 F N 0.768 120.694 119.950 -0.041 0.000 2.075 26 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 26 F C 2.462 178.231 175.800 -0.052 0.000 1.113 26 F CA 0.569 58.543 58.000 -0.044 0.000 1.218 26 F CB -0.281 38.686 39.000 -0.055 0.000 0.984 26 F HN -0.247 nan 8.300 nan 0.000 0.472 27 V N 0.110 120.110 119.914 0.144 0.000 2.332 27 V HA -0.328 3.791 4.120 -0.000 0.000 0.248 27 V C 2.128 178.237 176.094 0.025 0.000 1.055 27 V CA 2.183 64.505 62.300 0.036 0.000 1.038 27 V CB -0.631 31.204 31.823 0.019 0.000 0.651 27 V HN 0.367 nan 8.190 nan 0.000 0.450 28 E N -0.149 120.080 120.200 0.049 0.000 2.153 28 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 28 E C 1.644 178.264 176.600 0.034 0.000 0.988 28 E CA 0.995 57.420 56.400 0.042 0.000 0.811 28 E CB 0.075 29.810 29.700 0.059 0.000 0.746 28 E HN 0.522 nan 8.360 nan 0.000 0.466 29 E N -0.843 119.375 120.200 0.030 0.000 2.437 29 E HA 0.073 4.423 4.350 -0.000 0.000 0.189 29 E C 0.772 177.345 176.600 -0.045 0.000 1.054 29 E CA 0.581 56.979 56.400 -0.005 0.000 0.874 29 E CB 0.786 30.474 29.700 -0.021 0.000 1.011 29 E HN 0.440 nan 8.360 nan 0.000 0.474 30 G N 0.813 109.589 108.800 -0.040 0.000 2.157 30 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 30 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 30 G C 0.454 175.297 174.900 -0.094 0.000 0.979 30 G CA 0.164 45.229 45.100 -0.058 0.000 0.650 30 G HN 0.490 nan 8.290 nan 0.000 0.529 31 A N 0.124 122.875 122.820 -0.116 0.000 2.304 31 A HA 0.716 5.036 4.320 -0.000 0.000 0.301 31 A C 0.448 177.915 177.584 -0.195 0.000 1.132 31 A CA -0.403 51.537 52.037 -0.161 0.000 0.819 31 A CB 0.719 19.589 19.000 -0.216 0.000 1.094 31 A HN 0.165 nan 8.150 nan 0.000 0.492 32 K N 1.049 121.264 120.400 -0.309 0.000 2.249 32 K HA 0.498 4.818 4.320 -0.000 0.000 0.280 32 K C -0.759 175.507 176.600 -0.557 0.000 1.033 32 K CA -0.157 55.737 56.287 -0.655 0.000 0.946 32 K CB 1.363 33.276 32.500 -0.978 0.000 1.005 32 K HN 0.372 nan 8.250 nan 0.000 0.469 33 V N 3.163 122.756 119.914 -0.534 0.000 2.735 33 V HA 0.439 4.559 4.120 -0.000 0.000 0.310 33 V C -0.741 175.351 176.094 -0.003 0.000 1.061 33 V CA -1.017 61.180 62.300 -0.172 0.000 0.913 33 V CB 1.891 33.703 31.823 -0.019 0.000 1.005 33 V HN 0.727 nan 8.190 nan 0.000 0.428 34 M N 6.228 125.876 119.600 0.081 0.000 2.093 34 M HA 0.634 5.114 4.480 -0.000 0.000 0.297 34 M C -0.875 175.464 176.300 0.064 0.000 0.938 34 M CA -0.313 55.071 55.300 0.140 0.000 0.920 34 M CB 1.131 33.794 32.600 0.105 0.000 1.517 34 M HN 0.651 nan 8.290 nan 0.000 0.427 35 I N 1.345 121.983 120.570 0.113 0.000 2.664 35 I HA 0.930 5.099 4.170 -0.000 0.000 0.308 35 I C -0.185 175.998 176.117 0.109 0.000 0.984 35 I CA -0.527 60.845 61.300 0.120 0.000 1.213 35 I CB 1.862 39.970 38.000 0.180 0.000 1.379 35 I HN 0.737 nan 8.210 nan 0.000 0.501 36 T N -0.133 114.482 114.554 0.103 0.000 2.883 36 T HA 0.763 5.113 4.350 -0.000 0.000 0.296 36 T C -1.011 173.807 174.700 0.196 0.000 1.117 36 T CA -0.472 61.650 62.100 0.036 0.000 1.006 36 T CB 2.327 71.196 68.868 0.001 0.000 1.191 36 T HN 0.964 nan 8.240 nan 0.000 0.508 37 D N -1.672 118.847 120.400 0.198 0.000 2.890 37 D HA 0.231 4.870 4.640 -0.000 0.000 0.306 37 D C 0.322 176.672 176.300 0.083 0.000 1.280 37 D CA -0.466 53.626 54.000 0.154 0.000 0.742 37 D CB 0.876 41.814 40.800 0.229 0.000 1.266 37 D HN 0.705 nan 8.370 nan 0.000 0.433 38 R N -0.262 120.174 120.500 -0.107 0.000 2.308 38 R HA 0.248 4.588 4.340 -0.000 0.000 0.202 38 R C -0.164 176.110 176.300 -0.043 0.000 0.898 38 R CA 0.162 56.179 56.100 -0.140 0.000 1.046 38 R CB -0.042 30.101 30.300 -0.262 0.000 1.026 38 R HN 0.320 nan 8.270 nan 0.000 0.512 39 H N 1.605 120.724 119.070 0.081 0.000 2.685 39 H HA 0.155 4.711 4.556 -0.000 0.000 0.286 39 H C 0.773 176.062 175.328 -0.065 0.000 1.102 39 H CA -0.343 55.708 56.048 0.006 0.000 1.254 39 H CB 1.855 31.594 29.762 -0.037 0.000 1.397 39 H HN 0.245 nan 8.280 nan 0.000 0.473 40 S N 2.308 118.070 115.700 0.103 0.000 2.370 40 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 40 S C 1.737 176.205 174.600 -0.219 0.000 1.033 40 S CA 1.488 59.679 58.200 -0.014 0.000 1.011 40 S CB -0.044 63.215 63.200 0.098 0.000 0.852 40 S HN 0.798 nan 8.310 nan 0.000 0.457 41 D N 2.373 122.707 120.400 -0.110 0.000 2.120 41 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 41 D C 2.088 178.277 176.300 -0.185 0.000 0.994 41 D CA 1.706 55.632 54.000 -0.124 0.000 0.838 41 D CB -1.012 39.735 40.800 -0.089 0.000 0.976 41 D HN 0.417 nan 8.370 nan 0.000 0.447 42 V N 1.506 121.324 119.914 -0.160 0.000 2.392 42 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 42 V C 2.811 178.723 176.094 -0.303 0.000 1.059 42 V CA 2.040 64.244 62.300 -0.161 0.000 1.051 42 V CB -1.219 30.566 31.823 -0.063 0.000 0.658 42 V HN 0.461 nan 8.190 nan 0.000 0.455 43 G N -0.227 108.205 108.800 -0.614 0.000 2.453 43 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 43 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 43 G C 1.458 175.827 174.900 -0.886 0.000 1.201 43 G CA 0.713 45.047 45.100 -1.277 0.000 0.784 43 G HN 0.473 nan 8.290 nan 0.000 0.545 44 E N 0.537 120.306 120.200 -0.718 0.000 2.085 44 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 44 E C 2.312 178.828 176.600 -0.140 0.000 0.994 44 E CA 1.158 57.417 56.400 -0.236 0.000 0.801 44 E CB -0.310 29.319 29.700 -0.119 0.000 0.743 44 E HN 0.578 nan 8.360 nan 0.000 0.453 45 K N 0.717 121.021 120.400 -0.161 0.000 2.097 45 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 45 K C 2.057 178.611 176.600 -0.077 0.000 1.049 45 K CA 1.228 57.457 56.287 -0.097 0.000 0.933 45 K CB -0.034 32.409 32.500 -0.096 0.000 0.717 45 K HN 0.060 nan 8.250 nan 0.000 0.442 46 A N 1.097 123.854 122.820 -0.106 0.000 1.873 46 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 46 A C 2.364 179.939 177.584 -0.015 0.000 1.186 46 A CA 1.637 53.638 52.037 -0.060 0.000 0.616 46 A CB -0.840 18.117 19.000 -0.070 0.000 0.823 46 A HN 0.468 nan 8.150 nan 0.000 0.442 47 A N -0.220 122.605 122.820 0.008 0.000 1.883 47 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 47 A C 2.147 179.759 177.584 0.046 0.000 1.186 47 A CA 2.085 54.161 52.037 0.065 0.000 0.624 47 A CB -0.479 18.604 19.000 0.137 0.000 0.822 47 A HN 0.530 nan 8.150 nan 0.000 0.444 48 K N 0.262 120.678 120.400 0.027 0.000 2.211 48 K HA -0.117 4.202 4.320 -0.000 0.000 0.203 48 K C 2.122 178.729 176.600 0.012 0.000 1.050 48 K CA 1.485 57.785 56.287 0.023 0.000 0.945 48 K CB -0.143 32.363 32.500 0.011 0.000 0.732 48 K HN 0.632 nan 8.250 nan 0.000 0.451 49 S N -0.714 114.987 115.700 0.002 0.000 2.481 49 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 49 S C 1.740 176.343 174.600 0.004 0.000 0.996 49 S CA 0.759 58.958 58.200 -0.002 0.000 0.942 49 S CB 0.157 63.350 63.200 -0.011 0.000 0.768 49 S HN 0.084 nan 8.310 nan 0.000 0.520 50 V N 0.666 120.587 119.914 0.011 0.000 2.575 50 V HA 0.462 4.582 4.120 -0.000 0.000 0.242 50 V C 1.425 177.530 176.094 0.019 0.000 1.045 50 V CA 1.043 63.351 62.300 0.013 0.000 1.065 50 V CB -0.264 31.568 31.823 0.015 0.000 0.717 50 V HN 0.769 nan 8.190 nan 0.000 0.467 51 G N -0.492 108.325 108.800 0.027 0.000 2.489 51 G HA2 0.454 4.414 3.960 -0.000 0.000 0.305 51 G HA3 0.454 4.414 3.960 -0.000 0.000 0.305 51 G C -0.653 174.273 174.900 0.044 0.000 1.311 51 G CA 0.160 45.278 45.100 0.031 0.000 0.813 51 G HN 0.162 nan 8.290 nan 0.000 0.480 52 T N -1.006 113.577 114.554 0.048 0.000 2.874 52 T HA 0.531 4.881 4.350 -0.000 0.000 0.281 52 T C -1.745 173.013 174.700 0.096 0.000 0.994 52 T CA -1.266 60.871 62.100 0.061 0.000 1.015 52 T CB 1.977 70.875 68.868 0.051 0.000 1.028 52 T HN 0.126 nan 8.240 nan 0.000 0.523 53 P HA -0.154 nan 4.420 nan 0.000 0.218 53 P C 1.269 178.708 177.300 0.231 0.000 1.146 53 P CA 1.158 64.346 63.100 0.146 0.000 0.820 53 P CB -0.053 31.701 31.700 0.089 0.000 0.778 54 D N -0.686 119.825 120.400 0.184 0.000 2.348 54 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 54 D C 1.516 177.959 176.300 0.238 0.000 0.970 54 D CA 0.875 55.013 54.000 0.231 0.000 0.889 54 D CB -0.302 40.573 40.800 0.124 0.000 0.912 54 D HN 0.414 nan 8.370 nan 0.000 0.524 55 Q N -0.037 119.840 119.800 0.130 0.000 2.422 55 Q HA 0.309 4.649 4.340 -0.000 0.000 0.255 55 Q C 0.874 176.787 176.000 -0.144 0.000 0.864 55 Q CA -0.141 55.629 55.803 -0.054 0.000 0.968 55 Q CB 1.256 29.977 28.738 -0.028 0.000 1.130 55 Q HN 0.260 nan 8.270 nan 0.000 0.556 56 I N 0.576 121.188 120.570 0.070 0.000 2.775 56 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 56 I C -1.990 174.292 176.117 0.275 0.000 1.287 56 I CA -0.594 60.777 61.300 0.118 0.000 1.029 56 I CB 2.544 40.579 38.000 0.059 0.000 1.282 56 I HN 0.120 nan 8.210 nan 0.000 0.426 57 Q N 4.533 124.536 119.800 0.338 0.000 2.553 57 Q HA 0.474 4.814 4.340 -0.000 0.000 0.293 57 Q C -1.891 174.282 176.000 0.288 0.000 1.038 57 Q CA -0.686 55.291 55.803 0.289 0.000 0.777 57 Q CB 3.355 32.241 28.738 0.246 0.000 1.487 57 Q HN 0.558 nan 8.270 nan 0.000 0.426 58 F N 0.957 120.976 119.950 0.115 0.000 2.522 58 F HA 0.720 5.246 4.527 -0.000 0.000 0.324 58 F C -1.758 174.134 175.800 0.153 0.000 1.077 58 F CA -1.036 57.026 58.000 0.104 0.000 0.944 58 F CB 1.133 40.164 39.000 0.051 0.000 1.175 58 F HN 0.465 nan 8.300 nan 0.000 0.468 59 F N 5.497 124.727 119.950 -1.201 0.000 2.671 59 F HA 0.314 4.841 4.527 -0.000 0.000 0.332 59 F C -0.674 174.418 175.800 -1.180 0.000 1.189 59 F CA -0.534 56.914 58.000 -0.921 0.000 0.988 59 F CB 1.243 39.965 39.000 -0.463 0.000 1.258 59 F HN 0.602 nan 8.300 nan 0.000 0.471 60 Q N 6.658 125.654 119.800 -1.340 0.000 2.271 60 Q HA 0.169 4.509 4.340 -0.000 0.000 0.273 60 Q C -1.272 174.471 176.000 -0.429 0.000 1.051 60 Q CA 0.362 55.769 55.803 -0.659 0.000 0.901 60 Q CB 0.366 28.940 28.738 -0.273 0.000 1.174 60 Q HN 0.841 nan 8.270 nan 0.000 0.385 61 H N 2.924 121.827 119.070 -0.278 0.000 3.121 61 H HA 0.115 4.671 4.556 -0.000 0.000 0.337 61 H C -2.023 173.218 175.328 -0.144 0.000 1.198 61 H CA -0.744 55.198 56.048 -0.176 0.000 1.274 61 H CB 1.854 31.565 29.762 -0.085 0.000 1.954 61 H HN 0.727 nan 8.280 nan 0.000 0.531 62 D N 2.426 122.342 120.400 -0.807 0.000 2.329 62 D HA 0.065 4.705 4.640 -0.000 0.000 0.232 62 D C 1.158 176.934 176.300 -0.874 0.000 1.088 62 D CA 0.127 53.779 54.000 -0.579 0.000 0.835 62 D CB 1.662 42.297 40.800 -0.275 0.000 1.078 62 D HN 0.639 nan 8.370 nan 0.000 0.495 63 S N 2.022 117.456 115.700 -0.442 0.000 2.420 63 S HA -0.228 4.242 4.470 -0.000 0.000 0.237 63 S C 1.715 176.526 174.600 0.352 0.000 1.023 63 S CA 1.465 59.656 58.200 -0.016 0.000 0.991 63 S CB -0.322 63.008 63.200 0.216 0.000 0.792 63 S HN 0.431 nan 8.310 nan 0.000 0.488 64 S N 0.646 116.444 115.700 0.163 0.000 2.522 64 S HA 0.038 4.507 4.470 -0.000 0.000 0.227 64 S C 0.399 175.236 174.600 0.395 0.000 0.986 64 S CA 0.372 58.745 58.200 0.288 0.000 0.929 64 S CB -0.578 62.704 63.200 0.137 0.000 0.769 64 S HN 0.520 nan 8.310 nan 0.000 0.529 65 D N 2.170 122.701 120.400 0.220 0.000 2.422 65 D HA 0.183 4.823 4.640 -0.000 0.000 0.227 65 D C 0.935 177.441 176.300 0.344 0.000 1.190 65 D CA -0.218 53.902 54.000 0.200 0.000 0.905 65 D CB 0.682 41.511 40.800 0.047 0.000 1.034 65 D HN 0.416 nan 8.370 nan 0.000 0.507 66 E N 2.691 122.950 120.200 0.098 0.000 2.033 66 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 66 E C 0.696 177.281 176.600 -0.025 0.000 1.011 66 E CA 1.537 57.741 56.400 -0.327 0.000 0.815 66 E CB 0.237 29.393 29.700 -0.906 0.000 0.755 66 E HN 0.512 nan 8.360 nan 0.000 0.451 67 D N -0.489 119.903 120.400 -0.013 0.000 2.149 67 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 67 D C 1.875 178.226 176.300 0.086 0.000 0.990 67 D CA 1.297 55.309 54.000 0.020 0.000 0.839 67 D CB -0.690 40.119 40.800 0.015 0.000 0.948 67 D HN 0.415 nan 8.370 nan 0.000 0.460 68 G N -0.187 108.709 108.800 0.160 0.000 2.462 68 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 68 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 68 G C 1.464 176.277 174.900 -0.144 0.000 1.121 68 G CA 0.323 45.514 45.100 0.151 0.000 0.758 68 G HN 0.290 nan 8.290 nan 0.000 0.559 69 W N 0.987 122.248 121.300 -0.065 0.000 2.342 69 W HA -0.041 4.619 4.660 0.000 0.000 0.297 69 W C 2.981 179.450 176.519 -0.083 0.000 1.213 69 W CA 1.636 58.901 57.345 -0.134 0.000 1.251 69 W CB -0.267 29.193 29.460 0.000 0.000 1.136 69 W HN 0.076 nan 8.180 nan 0.000 0.526 70 T N -0.037 114.597 114.554 0.133 0.000 2.857 70 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 70 T C 1.558 176.263 174.700 0.008 0.000 1.048 70 T CA 1.368 63.499 62.100 0.052 0.000 1.139 70 T CB -0.181 68.684 68.868 -0.005 0.000 0.874 70 T HN 0.132 nan 8.240 nan 0.000 0.455 71 K N 0.683 121.064 120.400 -0.032 0.000 2.148 71 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 71 K C 2.150 178.513 176.600 -0.395 0.000 1.050 71 K CA 0.695 56.939 56.287 -0.071 0.000 0.942 71 K CB -0.287 32.275 32.500 0.103 0.000 0.724 71 K HN 0.155 nan 8.250 nan 0.000 0.446 72 L N 0.375 121.254 121.223 -0.573 0.000 2.056 72 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 72 L C 1.857 178.353 176.870 -0.624 0.000 1.078 72 L CA 1.660 55.852 54.840 -1.079 0.000 0.749 72 L CB -0.468 41.058 42.059 -0.888 0.000 0.901 72 L HN -0.016 nan 8.230 nan 0.000 0.433 73 F N 0.332 120.084 119.950 -0.331 0.000 2.146 73 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 73 F C 2.309 177.994 175.800 -0.192 0.000 1.096 73 F CA 1.653 59.545 58.000 -0.181 0.000 1.275 73 F CB -0.507 38.449 39.000 -0.072 0.000 1.008 73 F HN 0.189 nan 8.300 nan 0.000 0.480 74 D N -0.059 120.319 120.400 -0.036 0.000 2.117 74 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 74 D C 2.348 178.559 176.300 -0.148 0.000 0.987 74 D CA 1.472 55.431 54.000 -0.068 0.000 0.829 74 D CB -0.636 40.131 40.800 -0.054 0.000 0.961 74 D HN 0.251 nan 8.370 nan 0.000 0.460 75 A N 0.378 123.035 122.820 -0.271 0.000 1.898 75 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 75 A C 2.369 179.781 177.584 -0.287 0.000 1.181 75 A CA 1.976 53.848 52.037 -0.274 0.000 0.620 75 A CB -0.818 17.956 19.000 -0.377 0.000 0.819 75 A HN 0.208 nan 8.150 nan 0.000 0.442 76 T N -0.528 113.829 114.554 -0.327 0.000 2.737 76 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 76 T C 1.874 176.493 174.700 -0.135 0.000 1.038 76 T CA 1.544 63.513 62.100 -0.219 0.000 1.144 76 T CB -0.220 68.502 68.868 -0.244 0.000 0.866 76 T HN 0.718 nan 8.240 nan 0.000 0.434 77 E N 1.066 121.198 120.200 -0.113 0.000 2.110 77 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 77 E C 2.240 178.798 176.600 -0.070 0.000 0.988 77 E CA 1.040 57.413 56.400 -0.044 0.000 0.804 77 E CB -0.057 29.640 29.700 -0.005 0.000 0.745 77 E HN 0.378 nan 8.360 nan 0.000 0.458 78 K N -0.260 120.073 120.400 -0.111 0.000 2.148 78 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 78 K C 1.813 178.307 176.600 -0.176 0.000 1.050 78 K CA 1.098 57.316 56.287 -0.115 0.000 0.942 78 K CB -0.043 32.391 32.500 -0.109 0.000 0.724 78 K HN 0.176 nan 8.250 nan 0.000 0.446 79 A N -0.220 122.412 122.820 -0.314 0.000 1.911 79 A HA 0.093 4.413 4.320 -0.000 0.000 0.212 79 A C 1.370 178.622 177.584 -0.554 0.000 1.189 79 A CA 0.624 52.320 52.037 -0.568 0.000 0.639 79 A CB -0.116 18.286 19.000 -0.996 0.000 0.839 79 A HN 0.337 nan 8.150 nan 0.000 0.449 80 F N -1.279 118.647 119.950 -0.040 0.000 2.728 80 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 80 F C 1.256 177.037 175.800 -0.033 0.000 1.094 80 F CA 0.343 58.323 58.000 -0.034 0.000 1.217 80 F CB 0.746 39.723 39.000 -0.039 0.000 1.056 80 F HN 0.486 nan 8.300 nan 0.000 0.577 81 G N 0.786 109.647 108.800 0.101 0.000 2.566 81 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.599 81 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.599 81 G C -3.007 171.925 174.900 0.054 0.000 1.292 81 G CA -1.575 43.560 45.100 0.059 0.000 0.922 81 G HN -0.154 nan 8.290 nan 0.000 0.514 82 P HA 0.271 nan 4.420 nan 0.000 0.260 82 P C 0.552 177.879 177.300 0.044 0.000 1.172 82 P CA -0.197 62.929 63.100 0.043 0.000 0.760 82 P CB 0.551 32.269 31.700 0.031 0.000 0.773 83 V N 3.515 123.462 119.914 0.055 0.000 2.655 83 V HA 0.056 4.176 4.120 -0.000 0.000 0.300 83 V C 1.463 177.592 176.094 0.058 0.000 1.044 83 V CA 1.266 63.578 62.300 0.020 0.000 1.095 83 V CB 0.851 32.624 31.823 -0.083 0.000 0.952 83 V HN 0.756 nan 8.190 nan 0.000 0.485 84 S N 1.656 117.370 115.700 0.024 0.000 2.589 84 S HA 0.188 4.657 4.470 -0.000 0.000 0.235 84 S C 0.502 175.117 174.600 0.026 0.000 1.051 84 S CA -0.063 58.151 58.200 0.023 0.000 0.978 84 S CB 0.624 63.817 63.200 -0.011 0.000 0.929 84 S HN 0.676 nan 8.310 nan 0.000 0.523 85 T N 2.673 117.243 114.554 0.027 0.000 2.916 85 T HA 0.689 5.039 4.350 -0.000 0.000 0.298 85 T C -1.782 172.977 174.700 0.098 0.000 1.031 85 T CA -0.471 61.662 62.100 0.055 0.000 0.993 85 T CB 1.942 70.823 68.868 0.022 0.000 1.045 85 T HN 0.269 nan 8.240 nan 0.000 0.454 86 L N 3.465 124.768 121.223 0.135 0.000 2.409 86 L HA 0.800 5.140 4.340 -0.000 0.000 0.272 86 L C -1.509 175.458 176.870 0.161 0.000 0.980 86 L CA -0.641 54.297 54.840 0.164 0.000 0.826 86 L CB 1.836 44.035 42.059 0.233 0.000 1.268 86 L HN 0.500 nan 8.230 nan 0.000 0.407 87 V N 5.035 125.040 119.914 0.152 0.000 2.326 87 V HA 0.448 4.568 4.120 -0.000 0.000 0.281 87 V C -0.197 175.974 176.094 0.128 0.000 1.015 87 V CA -0.668 61.698 62.300 0.110 0.000 0.823 87 V CB 1.204 33.045 31.823 0.031 0.000 1.009 87 V HN 0.722 nan 8.190 nan 0.000 0.436 88 N N 4.644 123.425 118.700 0.135 0.000 2.663 88 N HA 0.105 4.845 4.740 -0.000 0.000 0.250 88 N C 0.840 176.407 175.510 0.095 0.000 1.129 88 N CA 0.090 53.239 53.050 0.165 0.000 0.995 88 N CB 0.567 39.139 38.487 0.141 0.000 1.324 88 N HN 0.711 nan 8.380 nan 0.000 0.512 89 N N 1.036 119.785 118.700 0.083 0.000 2.368 89 N HA 0.004 4.744 4.740 -0.000 0.000 0.178 89 N C 0.097 175.638 175.510 0.053 0.000 1.076 89 N CA -0.128 52.948 53.050 0.044 0.000 0.889 89 N CB 0.522 39.014 38.487 0.008 0.000 1.040 89 N HN 0.300 nan 8.380 nan 0.000 0.463 90 A N 0.561 123.424 122.820 0.071 0.000 2.520 90 A HA 0.516 4.836 4.320 -0.000 0.000 0.245 90 A C 0.474 178.095 177.584 0.062 0.000 1.072 90 A CA 0.584 52.657 52.037 0.060 0.000 0.761 90 A CB -0.068 18.966 19.000 0.058 0.000 1.004 90 A HN 0.394 nan 8.150 nan 0.000 0.499 91 G N 0.977 109.812 108.800 0.059 0.000 2.579 91 G HA2 0.567 4.527 3.960 -0.000 0.000 0.292 91 G HA3 0.567 4.527 3.960 -0.000 0.000 0.292 91 G C -0.912 174.045 174.900 0.096 0.000 1.484 91 G CA -0.050 45.094 45.100 0.074 0.000 0.813 91 G HN 1.390 nan 8.290 nan 0.000 0.515 92 I N -1.850 118.790 120.570 0.117 0.000 3.145 92 I HA 0.983 5.152 4.170 -0.000 0.000 0.313 92 I C -0.389 175.835 176.117 0.178 0.000 1.122 92 I CA -1.784 59.581 61.300 0.108 0.000 0.987 92 I CB 1.454 39.489 38.000 0.059 0.000 1.236 92 I HN 1.232 nan 8.210 nan 0.000 0.453 93 A N 2.655 125.520 122.820 0.074 0.000 2.454 93 A HA 0.825 5.145 4.320 -0.000 0.000 0.302 93 A C -1.386 176.198 177.584 0.000 0.000 1.079 93 A CA -0.590 51.448 52.037 0.002 0.000 0.731 93 A CB 1.817 20.636 19.000 -0.302 0.000 1.299 93 A HN 0.597 nan 8.150 nan 0.000 0.413 94 V N 1.510 121.435 119.914 0.018 0.000 2.531 94 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 94 V C 0.165 176.268 176.094 0.016 0.000 1.034 94 V CA -0.640 61.679 62.300 0.032 0.000 0.865 94 V CB 1.770 33.638 31.823 0.075 0.000 0.995 94 V HN 0.961 nan 8.190 nan 0.000 0.424 95 N N 4.635 123.338 118.700 0.005 0.000 3.124 95 N HA 0.214 4.953 4.740 -0.000 0.000 0.284 95 N C -0.666 174.862 175.510 0.029 0.000 1.209 95 N CA -0.254 52.798 53.050 0.003 0.000 1.149 95 N CB 0.055 38.535 38.487 -0.011 0.000 1.434 95 N HN 0.448 nan 8.380 nan 0.000 0.529 96 K N 0.768 121.200 120.400 0.053 0.000 2.498 96 K HA 0.201 4.521 4.320 -0.000 0.000 0.254 96 K C -0.444 176.204 176.600 0.080 0.000 0.933 96 K CA -0.641 55.684 56.287 0.064 0.000 0.806 96 K CB 1.805 34.351 32.500 0.077 0.000 1.301 96 K HN 0.383 nan 8.250 nan 0.000 0.432 97 S N -0.336 115.404 115.700 0.066 0.000 2.614 97 S HA 0.178 4.647 4.470 -0.000 0.000 0.265 97 S C 1.463 176.109 174.600 0.077 0.000 1.303 97 S CA -0.701 57.541 58.200 0.070 0.000 1.000 97 S CB 0.849 64.079 63.200 0.050 0.000 0.935 97 S HN 0.248 nan 8.310 nan 0.000 0.551 98 V N 1.291 121.250 119.914 0.076 0.000 2.332 98 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 98 V C 2.801 178.904 176.094 0.014 0.000 1.055 98 V CA 2.405 64.740 62.300 0.059 0.000 1.038 98 V CB -1.251 30.596 31.823 0.041 0.000 0.651 98 V HN 1.066 nan 8.190 nan 0.000 0.450 99 E N 0.345 120.552 120.200 0.012 0.000 2.118 99 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 99 E C 1.661 178.262 176.600 0.002 0.000 0.992 99 E CA 1.616 58.014 56.400 -0.002 0.000 0.804 99 E CB -0.027 29.675 29.700 0.004 0.000 0.741 99 E HN 0.753 nan 8.360 nan 0.000 0.458 100 E N 0.196 120.408 120.200 0.020 0.000 2.451 100 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 100 E C -0.557 176.066 176.600 0.039 0.000 1.027 100 E CA -0.135 56.280 56.400 0.024 0.000 0.914 100 E CB 0.904 30.620 29.700 0.027 0.000 1.054 100 E HN 0.014 nan 8.360 nan 0.000 0.461 101 T N 2.252 116.834 114.554 0.048 0.000 2.780 101 T HA 0.125 4.475 4.350 -0.000 0.000 0.294 101 T C 0.463 175.201 174.700 0.064 0.000 0.949 101 T CA -0.355 61.796 62.100 0.086 0.000 1.074 101 T CB 1.084 70.043 68.868 0.151 0.000 0.910 101 T HN 0.162 nan 8.240 nan 0.000 0.501 102 T N 0.779 115.382 114.554 0.083 0.000 2.882 102 T HA 0.176 4.526 4.350 -0.000 0.000 0.287 102 T C 1.585 176.350 174.700 0.109 0.000 1.014 102 T CA -0.684 61.456 62.100 0.067 0.000 1.049 102 T CB 0.800 69.706 68.868 0.063 0.000 1.001 102 T HN 0.417 nan 8.240 nan 0.000 0.525 103 T N 1.538 116.138 114.554 0.077 0.000 2.833 103 T HA -0.014 4.335 4.350 -0.000 0.000 0.269 103 T C 2.341 177.152 174.700 0.184 0.000 1.054 103 T CA 1.256 63.426 62.100 0.118 0.000 1.135 103 T CB -0.701 68.199 68.868 0.053 0.000 0.869 103 T HN 0.807 nan 8.240 nan 0.000 0.466 104 A N 1.665 124.560 122.820 0.125 0.000 1.877 104 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 104 A C 2.204 179.862 177.584 0.123 0.000 1.186 104 A CA 1.567 53.670 52.037 0.109 0.000 0.620 104 A CB -0.517 18.528 19.000 0.075 0.000 0.822 104 A HN 0.541 nan 8.150 nan 0.000 0.443 105 E N -1.158 119.122 120.200 0.133 0.000 2.077 105 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 105 E C 1.869 178.569 176.600 0.166 0.000 0.989 105 E CA 1.111 57.589 56.400 0.129 0.000 0.800 105 E CB -0.291 29.486 29.700 0.128 0.000 0.746 105 E HN 0.848 nan 8.360 nan 0.000 0.452 106 W N 2.142 123.458 121.300 0.028 0.000 2.333 106 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 106 W C 1.828 178.360 176.519 0.022 0.000 1.215 106 W CA 1.525 58.886 57.345 0.026 0.000 1.278 106 W CB -0.179 29.292 29.460 0.019 0.000 1.154 106 W HN -0.013 nan 8.180 nan 0.000 0.486 107 R N 0.255 120.852 120.500 0.161 0.000 2.092 107 R HA -0.161 4.179 4.340 -0.000 0.000 0.231 107 R C 2.366 178.650 176.300 -0.028 0.000 1.119 107 R CA 1.600 57.720 56.100 0.034 0.000 0.970 107 R CB -0.653 29.721 30.300 0.124 0.000 0.864 107 R HN 0.170 nan 8.270 nan 0.000 0.440 108 K N 1.298 121.706 120.400 0.013 0.000 2.057 108 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 108 K C 2.123 178.706 176.600 -0.028 0.000 1.049 108 K CA 1.074 57.365 56.287 0.007 0.000 0.931 108 K CB -0.081 32.438 32.500 0.033 0.000 0.714 108 K HN 0.123 nan 8.250 nan 0.000 0.440 109 L N 1.021 122.212 121.223 -0.054 0.000 2.056 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 109 L C 2.082 178.859 176.870 -0.154 0.000 1.078 109 L CA 0.973 55.770 54.840 -0.072 0.000 0.749 109 L CB -0.072 41.956 42.059 -0.052 0.000 0.901 109 L HN 0.222 nan 8.230 nan 0.000 0.433 110 L N -0.459 120.598 121.223 -0.276 0.000 2.141 110 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 110 L C 2.806 179.563 176.870 -0.190 0.000 1.094 110 L CA 0.846 55.496 54.840 -0.316 0.000 0.763 110 L CB -0.831 40.939 42.059 -0.482 0.000 0.908 110 L HN 0.357 nan 8.230 nan 0.000 0.437 111 A N -0.161 122.587 122.820 -0.120 0.000 1.908 111 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 111 A C 2.286 179.849 177.584 -0.034 0.000 1.181 111 A CA 2.048 54.054 52.037 -0.052 0.000 0.627 111 A CB -0.648 18.356 19.000 0.007 0.000 0.818 111 A HN 0.209 nan 8.150 nan 0.000 0.445 112 V N 0.150 120.047 119.914 -0.027 0.000 2.300 112 V HA -0.138 3.982 4.120 -0.000 0.000 0.241 112 V C 2.144 178.230 176.094 -0.013 0.000 1.034 112 V CA 1.917 64.221 62.300 0.005 0.000 1.021 112 V CB -1.012 30.818 31.823 0.011 0.000 0.662 112 V HN 0.507 nan 8.190 nan 0.000 0.458 113 N N 0.004 118.670 118.700 -0.057 0.000 2.244 113 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 113 N C 1.337 176.773 175.510 -0.122 0.000 1.016 113 N CA 1.160 54.155 53.050 -0.091 0.000 0.866 113 N CB -0.119 38.281 38.487 -0.146 0.000 0.980 113 N HN 0.365 nan 8.380 nan 0.000 0.430 114 L N 0.000 121.131 121.223 -0.154 0.000 2.488 114 L HA 0.225 4.565 4.340 -0.000 0.000 0.186 114 L C 1.059 177.818 176.870 -0.184 0.000 1.124 114 L CA 1.298 56.036 54.840 -0.171 0.000 0.838 114 L CB -0.762 41.166 42.059 -0.218 0.000 1.107 114 L HN -0.155 nan 8.230 nan 0.000 0.494 115 D N 0.175 120.422 120.400 -0.254 0.000 2.104 115 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 115 D C 2.042 177.962 176.300 -0.633 0.000 0.994 115 D CA 1.598 55.303 54.000 -0.493 0.000 0.830 115 D CB -0.622 39.896 40.800 -0.471 0.000 0.959 115 D HN 0.511 nan 8.370 nan 0.000 0.452 116 G N 0.577 109.249 108.800 -0.213 0.000 2.440 116 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 116 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 116 G C 1.836 176.789 174.900 0.088 0.000 1.154 116 G CA 0.984 46.157 45.100 0.122 0.000 0.767 116 G HN 0.276 nan 8.290 nan 0.000 0.552 117 V N 0.389 120.301 119.914 -0.003 0.000 2.453 117 V HA -0.065 4.054 4.120 -0.000 0.000 0.247 117 V C 2.289 178.322 176.094 -0.102 0.000 1.048 117 V CA 1.569 63.858 62.300 -0.020 0.000 1.049 117 V CB -0.588 31.227 31.823 -0.014 0.000 0.672 117 V HN 0.391 nan 8.190 nan 0.000 0.457 118 F N 0.870 120.654 119.950 -0.276 0.000 2.102 118 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 118 F C 2.100 177.758 175.800 -0.236 0.000 1.105 118 F CA 1.367 59.207 58.000 -0.266 0.000 1.239 118 F CB -0.688 38.115 39.000 -0.327 0.000 0.991 118 F HN 0.146 nan 8.300 nan 0.000 0.474 119 F N 0.488 120.076 119.950 -0.603 0.000 2.095 119 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 119 F C 2.729 177.768 175.800 -1.267 0.000 1.104 119 F CA 0.716 58.172 58.000 -0.908 0.000 1.232 119 F CB -1.194 37.427 39.000 -0.631 0.000 0.987 119 F HN 0.142 nan 8.300 nan 0.000 0.475 120 G N -0.480 107.490 108.800 -1.384 0.000 2.418 120 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 120 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 120 G C 1.587 176.092 174.900 -0.659 0.000 1.158 120 G CA 1.399 45.497 45.100 -1.669 0.000 0.771 120 G HN 0.240 nan 8.290 nan 0.000 0.545 121 T N 0.139 114.439 114.554 -0.424 0.000 2.708 121 T HA -0.080 4.269 4.350 -0.000 0.000 0.266 121 T C 2.306 176.848 174.700 -0.263 0.000 1.037 121 T CA 1.267 63.230 62.100 -0.227 0.000 1.146 121 T CB -0.113 68.688 68.868 -0.112 0.000 0.865 121 T HN 0.300 nan 8.240 nan 0.000 0.435 122 R N 0.345 120.603 120.500 -0.404 0.000 2.080 122 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 122 R C 2.419 178.504 176.300 -0.359 0.000 1.137 122 R CA 1.381 57.252 56.100 -0.382 0.000 0.943 122 R CB -0.549 29.375 30.300 -0.627 0.000 0.846 122 R HN 0.272 nan 8.270 nan 0.000 0.431 123 L N 0.654 121.592 121.223 -0.475 0.000 2.046 123 L HA 0.016 4.355 4.340 -0.000 0.000 0.208 123 L C 2.196 178.712 176.870 -0.589 0.000 1.077 123 L CA 2.288 56.808 54.840 -0.533 0.000 0.747 123 L CB -1.037 40.650 42.059 -0.621 0.000 0.896 123 L HN 0.347 nan 8.230 nan 0.000 0.432 124 G N -0.066 108.458 108.800 -0.460 0.000 2.476 124 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 124 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 124 G C 1.631 176.442 174.900 -0.147 0.000 1.164 124 G CA 1.382 46.360 45.100 -0.203 0.000 0.768 124 G HN 0.491 nan 8.290 nan 0.000 0.560 125 I N 0.392 120.877 120.570 -0.142 0.000 2.179 125 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 125 I C 3.073 179.073 176.117 -0.195 0.000 1.088 125 I CA 1.375 62.619 61.300 -0.094 0.000 1.357 125 I CB -0.393 37.599 38.000 -0.013 0.000 1.051 125 I HN 0.264 nan 8.210 nan 0.000 0.409 126 Q N 0.258 119.921 119.800 -0.229 0.000 2.096 126 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 126 Q C 2.342 178.198 176.000 -0.241 0.000 0.982 126 Q CA 1.164 56.818 55.803 -0.249 0.000 0.850 126 Q CB -0.154 28.445 28.738 -0.232 0.000 0.901 126 Q HN 0.425 nan 8.270 nan 0.000 0.422 127 R N 0.016 120.364 120.500 -0.253 0.000 2.127 127 R HA 0.116 4.456 4.340 -0.000 0.000 0.217 127 R C 1.849 178.113 176.300 -0.060 0.000 1.074 127 R CA 0.882 56.882 56.100 -0.168 0.000 0.991 127 R CB 0.002 30.157 30.300 -0.242 0.000 0.895 127 R HN 0.374 nan 8.270 nan 0.000 0.450 128 M N 1.295 120.868 119.600 -0.045 0.000 2.428 128 M HA 0.076 4.556 4.480 -0.000 0.000 0.239 128 M C 0.473 176.745 176.300 -0.048 0.000 1.121 128 M CA 0.142 55.444 55.300 0.003 0.000 1.019 128 M CB 0.236 32.876 32.600 0.067 0.000 1.485 128 M HN -0.082 nan 8.290 nan 0.000 0.484 129 K N 0.896 121.211 120.400 -0.142 0.000 2.202 129 K HA 0.195 4.515 4.320 -0.000 0.000 0.264 129 K C -0.367 176.144 176.600 -0.148 0.000 1.010 129 K CA -0.186 55.981 56.287 -0.199 0.000 0.940 129 K CB 0.094 32.235 32.500 -0.599 0.000 0.983 129 K HN 0.211 nan 8.250 nan 0.000 0.475 130 N N 0.803 119.460 118.700 -0.072 0.000 2.716 130 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 130 N C -0.833 174.661 175.510 -0.026 0.000 1.033 130 N CA 0.767 53.799 53.050 -0.029 0.000 0.727 130 N CB -0.658 37.800 38.487 -0.050 0.000 0.950 130 N HN 0.625 nan 8.380 nan 0.000 0.541 131 K N -0.465 119.925 120.400 -0.016 0.000 2.501 131 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 131 K C 1.085 177.684 176.600 -0.001 0.000 1.067 131 K CA 0.343 56.623 56.287 -0.011 0.000 1.060 131 K CB 0.946 33.438 32.500 -0.013 0.000 0.873 131 K HN 0.327 nan 8.250 nan 0.000 0.540 132 G N 1.965 110.767 108.800 0.005 0.000 2.283 132 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 132 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 132 G C 0.536 175.438 174.900 0.002 0.000 1.029 132 G CA 0.423 45.527 45.100 0.006 0.000 0.840 132 G HN 0.303 nan 8.290 nan 0.000 0.505 133 L N -0.396 120.828 121.223 0.002 0.000 2.529 133 L HA 0.379 4.718 4.340 -0.000 0.000 0.223 133 L C 2.078 178.943 176.870 -0.010 0.000 1.113 133 L CA 0.506 55.344 54.840 -0.003 0.000 0.861 133 L CB -0.058 42.002 42.059 0.002 0.000 1.012 133 L HN 0.892 nan 8.230 nan 0.000 0.461 134 G N 1.353 110.151 108.800 -0.002 0.000 2.298 134 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.287 134 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.287 134 G C 0.335 175.228 174.900 -0.012 0.000 1.075 134 G CA 0.051 45.146 45.100 -0.008 0.000 0.960 134 G HN 0.497 nan 8.290 nan 0.000 0.502 135 A N -0.333 122.491 122.820 0.006 0.000 2.498 135 A HA 0.728 5.048 4.320 -0.000 0.000 0.239 135 A C 0.858 178.451 177.584 0.015 0.000 1.068 135 A CA 1.051 53.098 52.037 0.016 0.000 0.766 135 A CB 0.888 19.908 19.000 0.033 0.000 1.003 135 A HN 1.886 nan 8.150 nan 0.000 0.497 136 S N 1.322 117.033 115.700 0.018 0.000 2.575 136 S HA 0.607 5.077 4.470 -0.000 0.000 0.278 136 S C -1.019 173.611 174.600 0.050 0.000 1.139 136 S CA -0.544 57.666 58.200 0.018 0.000 0.954 136 S CB 0.448 63.635 63.200 -0.022 0.000 1.054 136 S HN 0.553 nan 8.310 nan 0.000 0.483 137 I N 5.296 125.899 120.570 0.055 0.000 2.355 137 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 137 I C -0.746 175.412 176.117 0.069 0.000 0.999 137 I CA -0.585 60.758 61.300 0.072 0.000 1.163 137 I CB 1.515 39.551 38.000 0.060 0.000 1.316 137 I HN 0.560 nan 8.210 nan 0.000 0.454 138 I N 6.400 127.019 120.570 0.082 0.000 2.328 138 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 138 I C -0.436 175.718 176.117 0.062 0.000 1.012 138 I CA -0.511 60.834 61.300 0.074 0.000 1.195 138 I CB 0.705 38.758 38.000 0.088 0.000 1.350 138 I HN 0.478 nan 8.210 nan 0.000 0.464 139 N N 6.754 125.480 118.700 0.043 0.000 2.439 139 N HA 0.272 5.012 4.740 -0.000 0.000 0.249 139 N C -0.421 175.073 175.510 -0.027 0.000 1.003 139 N CA -0.596 52.463 53.050 0.016 0.000 0.942 139 N CB 1.391 39.881 38.487 0.005 0.000 1.115 139 N HN 0.471 nan 8.380 nan 0.000 0.505 140 M N 1.932 121.519 119.600 -0.022 0.000 2.292 140 M HA 0.069 4.549 4.480 -0.000 0.000 0.342 140 M C 0.802 177.039 176.300 -0.105 0.000 1.538 140 M CA 0.429 55.700 55.300 -0.049 0.000 1.163 140 M CB -0.075 32.519 32.600 -0.009 0.000 1.823 140 M HN 0.468 nan 8.290 nan 0.000 0.462 141 S N 2.636 118.209 115.700 -0.211 0.000 3.884 141 S HA 0.862 5.332 4.470 -0.000 0.000 0.212 141 S C -0.382 174.156 174.600 -0.103 0.000 1.037 141 S CA 0.095 58.149 58.200 -0.243 0.000 1.611 141 S CB 0.634 63.517 63.200 -0.530 0.000 0.898 141 S HN 0.870 nan 8.310 nan 0.000 0.672 142 S N -1.552 114.163 115.700 0.025 0.000 2.645 142 S HA 0.233 4.703 4.470 -0.000 0.000 0.268 142 S C 0.567 175.355 174.600 0.314 0.000 1.110 142 S CA -0.042 58.256 58.200 0.163 0.000 0.823 142 S CB -0.317 62.991 63.200 0.181 0.000 1.091 142 S HN 0.794 nan 8.310 nan 0.000 0.466 143 I N 0.322 120.973 120.570 0.134 0.000 2.614 143 I HA 0.100 4.269 4.170 -0.000 0.000 0.258 143 I C 1.496 177.700 176.117 0.146 0.000 1.189 143 I CA 1.048 62.384 61.300 0.060 0.000 1.462 143 I CB -0.422 37.390 38.000 -0.313 0.000 1.092 143 I HN 0.468 nan 8.210 nan 0.000 0.442 144 E N 1.989 122.277 120.200 0.147 0.000 2.515 144 E HA -0.030 4.320 4.350 -0.000 0.000 0.201 144 E C 2.017 178.705 176.600 0.146 0.000 1.071 144 E CA 0.934 57.443 56.400 0.181 0.000 0.880 144 E CB -0.135 29.764 29.700 0.332 0.000 0.828 144 E HN 0.725 nan 8.360 nan 0.000 0.540 145 G N -1.224 107.695 108.800 0.198 0.000 2.887 145 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.211 145 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.211 145 G C 1.082 175.977 174.900 -0.008 0.000 1.152 145 G CA -0.215 44.952 45.100 0.111 0.000 0.769 145 G HN 0.125 nan 8.290 nan 0.000 0.541 146 F N 0.088 120.039 119.950 0.002 0.000 2.514 146 F HA 0.299 4.826 4.527 -0.000 0.000 0.281 146 F C 1.011 176.817 175.800 0.009 0.000 1.060 146 F CA 0.095 58.074 58.000 -0.036 0.000 1.397 146 F CB 0.563 39.515 39.000 -0.080 0.000 1.129 146 F HN 0.014 nan 8.300 nan 0.000 0.620 147 V N -2.058 118.000 119.914 0.240 0.000 3.074 147 V HA 0.937 5.057 4.120 -0.000 0.000 0.314 147 V C 0.083 176.272 176.094 0.157 0.000 1.117 147 V CA -0.902 61.506 62.300 0.181 0.000 1.014 147 V CB 0.913 32.863 31.823 0.212 0.000 1.057 147 V HN 0.085 nan 8.190 nan 0.000 0.438 148 G N 0.147 109.029 108.800 0.138 0.000 2.488 148 G HA2 0.569 4.528 3.960 -0.000 0.000 0.318 148 G HA3 0.569 4.528 3.960 -0.000 0.000 0.318 148 G C -1.395 173.597 174.900 0.153 0.000 1.188 148 G CA -0.252 44.929 45.100 0.134 0.000 0.944 148 G HN 0.937 nan 8.290 nan 0.000 0.495 149 D N 0.020 120.510 120.400 0.150 0.000 2.863 149 D HA 0.274 4.914 4.640 -0.000 0.000 0.245 149 D C -1.544 174.829 176.300 0.121 0.000 1.211 149 D CA -1.592 52.499 54.000 0.151 0.000 0.888 149 D CB 2.871 43.771 40.800 0.168 0.000 1.483 149 D HN 0.093 nan 8.370 nan 0.000 0.533 150 P HA -0.096 nan 4.420 nan 0.000 0.218 150 P C 0.629 177.976 177.300 0.078 0.000 1.146 150 P CA 0.739 63.887 63.100 0.081 0.000 0.813 150 P CB 0.431 32.171 31.700 0.067 0.000 0.778 151 S N -0.892 114.856 115.700 0.080 0.000 2.601 151 S HA 0.319 4.788 4.470 -0.000 0.000 0.244 151 S C 0.790 175.434 174.600 0.074 0.000 1.001 151 S CA -0.281 57.959 58.200 0.067 0.000 0.984 151 S CB -0.155 63.073 63.200 0.046 0.000 0.842 151 S HN 0.108 nan 8.310 nan 0.000 0.474 152 L N 0.663 121.951 121.223 0.107 0.000 3.186 152 L HA 0.346 4.686 4.340 -0.000 0.000 0.317 152 L C 1.765 178.754 176.870 0.198 0.000 1.296 152 L CA -0.421 54.503 54.840 0.141 0.000 0.870 152 L CB 0.092 42.239 42.059 0.148 0.000 1.302 152 L HN 0.357 nan 8.230 nan 0.000 0.590 153 G N 0.906 109.812 108.800 0.177 0.000 2.586 153 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 153 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 153 G C 1.622 176.687 174.900 0.276 0.000 1.216 153 G CA 1.307 46.533 45.100 0.210 0.000 0.786 153 G HN 0.496 nan 8.290 nan 0.000 0.583 154 A N -0.402 122.601 122.820 0.306 0.000 1.883 154 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 154 A C 2.277 179.896 177.584 0.057 0.000 1.186 154 A CA 1.959 54.117 52.037 0.201 0.000 0.624 154 A CB -0.790 18.314 19.000 0.173 0.000 0.822 154 A HN 0.506 nan 8.150 nan 0.000 0.444 155 Y N 1.065 121.371 120.300 0.009 0.000 2.097 155 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 155 Y C 2.215 178.117 175.900 0.003 0.000 1.152 155 Y CA 2.229 60.325 58.100 -0.007 0.000 1.136 155 Y CB -0.691 37.784 38.460 0.024 0.000 0.975 155 Y HN 0.486 nan 8.280 nan 0.000 0.498 156 N N -0.365 118.435 118.700 0.166 0.000 2.094 156 N HA -0.262 4.478 4.740 -0.000 0.000 0.191 156 N C 1.987 177.497 175.510 0.000 0.000 1.023 156 N CA 1.269 54.372 53.050 0.088 0.000 0.857 156 N CB -0.405 38.165 38.487 0.138 0.000 1.013 156 N HN 0.472 nan 8.380 nan 0.000 0.426 157 A N 0.830 123.662 122.820 0.020 0.000 1.865 157 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 157 A C 2.324 179.829 177.584 -0.131 0.000 1.191 157 A CA 2.180 54.209 52.037 -0.014 0.000 0.623 157 A CB -1.110 17.913 19.000 0.039 0.000 0.826 157 A HN 0.446 nan 8.150 nan 0.000 0.444 158 S N -0.381 115.182 115.700 -0.228 0.000 2.383 158 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 158 S C 1.810 176.269 174.600 -0.236 0.000 1.030 158 S CA 1.506 59.549 58.200 -0.260 0.000 1.002 158 S CB -0.283 62.735 63.200 -0.304 0.000 0.829 158 S HN 0.444 nan 8.310 nan 0.000 0.467 159 K N 1.380 121.613 120.400 -0.277 0.000 2.155 159 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 159 K C 2.340 178.874 176.600 -0.111 0.000 1.052 159 K CA 1.152 57.306 56.287 -0.223 0.000 0.948 159 K CB -1.253 31.086 32.500 -0.267 0.000 0.728 159 K HN 0.550 nan 8.250 nan 0.000 0.448 160 G N 1.031 109.773 108.800 -0.096 0.000 2.421 160 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.217 160 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.217 160 G C 1.681 176.530 174.900 -0.085 0.000 1.143 160 G CA 0.903 45.955 45.100 -0.081 0.000 0.784 160 G HN 0.346 nan 8.290 nan 0.000 0.541 161 A N 0.371 123.135 122.820 -0.093 0.000 1.873 161 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 161 A C 2.571 180.105 177.584 -0.084 0.000 1.186 161 A CA 1.684 53.665 52.037 -0.092 0.000 0.616 161 A CB -0.720 18.210 19.000 -0.116 0.000 0.823 161 A HN 0.219 nan 8.150 nan 0.000 0.442 162 V N 0.396 120.256 119.914 -0.091 0.000 2.392 162 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 162 V C 2.651 178.721 176.094 -0.039 0.000 1.059 162 V CA 2.376 64.636 62.300 -0.068 0.000 1.051 162 V CB -0.897 30.874 31.823 -0.086 0.000 0.658 162 V HN 0.671 nan 8.190 nan 0.000 0.455 163 R N -0.023 120.457 120.500 -0.033 0.000 2.080 163 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 163 R C 2.165 178.445 176.300 -0.033 0.000 1.137 163 R CA 2.058 58.157 56.100 -0.001 0.000 0.943 163 R CB -0.151 30.120 30.300 -0.048 0.000 0.846 163 R HN 0.396 nan 8.270 nan 0.000 0.431 164 I N 0.571 121.106 120.570 -0.060 0.000 2.584 164 I HA -0.168 4.002 4.170 -0.000 0.000 0.255 164 I C 2.458 178.553 176.117 -0.037 0.000 1.145 164 I CA 0.818 62.085 61.300 -0.056 0.000 1.462 164 I CB -1.029 36.931 38.000 -0.067 0.000 1.102 164 I HN 0.383 nan 8.210 nan 0.000 0.433 165 M N 0.632 120.210 119.600 -0.036 0.000 2.159 165 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 165 M C 2.286 178.586 176.300 0.000 0.000 1.063 165 M CA 1.587 56.874 55.300 -0.022 0.000 1.110 165 M CB 0.038 32.622 32.600 -0.026 0.000 1.374 165 M HN 0.103 nan 8.290 nan 0.000 0.411 166 S N 0.844 116.546 115.700 0.003 0.000 2.382 166 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 166 S C 1.660 176.271 174.600 0.018 0.000 1.027 166 S CA 1.289 59.501 58.200 0.019 0.000 0.991 166 S CB -0.197 63.021 63.200 0.031 0.000 0.823 166 S HN 0.519 nan 8.310 nan 0.000 0.469 167 K N 1.080 121.484 120.400 0.007 0.000 2.057 167 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 167 K C 2.517 179.113 176.600 -0.008 0.000 1.049 167 K CA 1.322 57.608 56.287 -0.002 0.000 0.931 167 K CB -0.359 32.130 32.500 -0.018 0.000 0.714 167 K HN 0.262 nan 8.250 nan 0.000 0.440 168 S N 0.919 116.613 115.700 -0.009 0.000 2.353 168 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 168 S C 2.159 176.758 174.600 -0.002 0.000 1.035 168 S CA 1.426 59.620 58.200 -0.009 0.000 1.025 168 S CB -0.276 62.920 63.200 -0.007 0.000 0.902 168 S HN 0.374 nan 8.310 nan 0.000 0.440 169 A N 1.531 124.359 122.820 0.013 0.000 1.908 169 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 169 A C 2.511 180.104 177.584 0.014 0.000 1.181 169 A CA 2.104 54.155 52.037 0.023 0.000 0.627 169 A CB -1.511 17.509 19.000 0.033 0.000 0.818 169 A HN 0.841 nan 8.150 nan 0.000 0.445 170 A N -0.290 122.537 122.820 0.011 0.000 1.908 170 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 170 A C 2.201 179.774 177.584 -0.018 0.000 1.181 170 A CA 1.611 53.652 52.037 0.006 0.000 0.627 170 A CB -0.639 18.368 19.000 0.011 0.000 0.818 170 A HN 0.487 nan 8.150 nan 0.000 0.445 171 L N -0.815 120.392 121.223 -0.027 0.000 2.017 171 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 171 L C 2.470 179.298 176.870 -0.070 0.000 1.073 171 L CA 1.805 56.618 54.840 -0.045 0.000 0.745 171 L CB -0.651 41.384 42.059 -0.040 0.000 0.894 171 L HN 0.432 nan 8.230 nan 0.000 0.432 172 D N -0.467 119.889 120.400 -0.072 0.000 2.104 172 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 172 D C 2.223 178.382 176.300 -0.234 0.000 0.994 172 D CA 1.503 55.426 54.000 -0.128 0.000 0.830 172 D CB -0.058 40.692 40.800 -0.083 0.000 0.959 172 D HN 0.313 nan 8.370 nan 0.000 0.452 173 C N 0.270 119.484 119.300 -0.143 0.000 2.429 173 C HA 0.023 4.483 4.460 -0.000 0.000 0.277 173 C C 2.894 177.809 174.990 -0.126 0.000 1.262 173 C CA 0.953 59.895 59.018 -0.126 0.000 1.733 173 C CB -1.293 26.492 27.740 0.074 0.000 2.010 173 C HN 0.475 nan 8.230 nan 0.000 0.483 174 A N 0.397 123.170 122.820 -0.078 0.000 1.855 174 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 174 A C 2.087 179.624 177.584 -0.078 0.000 1.191 174 A CA 1.352 53.358 52.037 -0.052 0.000 0.613 174 A CB -0.667 18.308 19.000 -0.041 0.000 0.829 174 A HN 0.594 nan 8.150 nan 0.000 0.442 175 L N -0.983 120.177 121.223 -0.106 0.000 2.191 175 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 175 L C 1.984 178.770 176.870 -0.140 0.000 1.103 175 L CA 1.384 56.163 54.840 -0.102 0.000 0.769 175 L CB -0.291 41.709 42.059 -0.098 0.000 0.908 175 L HN 0.334 nan 8.230 nan 0.000 0.438 176 K N -0.796 119.448 120.400 -0.259 0.000 2.374 176 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 176 K C -0.444 176.053 176.600 -0.172 0.000 1.023 176 K CA -0.106 55.986 56.287 -0.325 0.000 1.103 176 K CB 0.410 32.449 32.500 -0.769 0.000 0.848 176 K HN 0.073 nan 8.250 nan 0.000 0.528 177 D N 0.347 120.696 120.400 -0.085 0.000 2.689 177 D HA -0.231 4.409 4.640 -0.000 0.000 0.237 177 D C -0.110 176.290 176.300 0.168 0.000 1.148 177 D CA 0.917 54.938 54.000 0.035 0.000 0.656 177 D CB -1.539 39.286 40.800 0.043 0.000 1.050 177 D HN 0.493 nan 8.370 nan 0.000 0.426 178 Y N -0.317 119.984 120.300 0.002 0.000 2.583 178 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 178 Y C 1.404 177.305 175.900 0.002 0.000 1.157 178 Y CA 0.172 58.271 58.100 -0.001 0.000 1.315 178 Y CB 0.393 38.849 38.460 -0.007 0.000 1.021 178 Y HN 0.106 nan 8.280 nan 0.000 0.536 179 D N 0.454 120.949 120.400 0.159 0.000 2.800 179 D HA -0.172 4.468 4.640 -0.000 0.000 0.232 179 D C -1.539 174.809 176.300 0.081 0.000 1.137 179 D CA 0.354 54.409 54.000 0.090 0.000 0.718 179 D CB -1.227 39.610 40.800 0.062 0.000 1.084 179 D HN -0.016 nan 8.370 nan 0.000 0.432 180 V N 1.207 121.184 119.914 0.104 0.000 2.525 180 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 180 V C 0.518 176.652 176.094 0.066 0.000 1.034 180 V CA -0.789 61.562 62.300 0.084 0.000 0.863 180 V CB 1.990 33.879 31.823 0.111 0.000 0.999 180 V HN 0.121 nan 8.190 nan 0.000 0.423 181 R N 2.671 123.196 120.500 0.043 0.000 2.604 181 R HA 0.874 5.214 4.340 -0.000 0.000 0.287 181 R C -1.398 174.926 176.300 0.040 0.000 0.970 181 R CA -0.718 55.402 56.100 0.033 0.000 0.946 181 R CB 2.345 32.654 30.300 0.015 0.000 1.127 181 R HN 0.506 nan 8.270 nan 0.000 0.473 182 V N 2.778 122.720 119.914 0.046 0.000 2.577 182 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 182 V C -0.579 175.565 176.094 0.084 0.000 1.042 182 V CA -0.926 61.408 62.300 0.056 0.000 0.872 182 V CB 1.806 33.657 31.823 0.046 0.000 0.998 182 V HN 0.808 nan 8.190 nan 0.000 0.423 183 N N 1.501 120.266 118.700 0.110 0.000 2.525 183 N HA 0.645 5.385 4.740 -0.000 0.000 0.270 183 N C -0.905 174.711 175.510 0.177 0.000 1.321 183 N CA -0.560 52.606 53.050 0.194 0.000 0.797 183 N CB 2.932 41.591 38.487 0.287 0.000 1.529 183 N HN 0.763 nan 8.380 nan 0.000 0.491 184 T N -2.287 112.415 114.554 0.246 0.000 2.885 184 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 184 T C -0.426 174.392 174.700 0.198 0.000 1.019 184 T CA -0.612 61.564 62.100 0.127 0.000 1.010 184 T CB 1.419 70.322 68.868 0.059 0.000 1.022 184 T HN 0.107 nan 8.240 nan 0.000 0.466 185 V N 3.070 122.980 119.914 -0.006 0.000 2.495 185 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 185 V C -0.383 175.624 176.094 -0.144 0.000 1.031 185 V CA -0.826 61.527 62.300 0.089 0.000 0.871 185 V CB 1.330 33.204 31.823 0.085 0.000 0.988 185 V HN 0.951 nan 8.190 nan 0.000 0.432 186 H N 4.349 123.524 119.070 0.175 0.000 2.539 186 H HA 0.314 4.870 4.556 -0.000 0.000 0.247 186 H C -2.637 172.728 175.328 0.061 0.000 1.363 186 H CA -1.837 54.293 56.048 0.137 0.000 1.371 186 H CB 1.375 31.264 29.762 0.212 0.000 1.438 186 H HN 0.426 nan 8.280 nan 0.000 0.523 187 P HA 0.054 nan 4.420 nan 0.000 0.271 187 P C 0.834 178.130 177.300 -0.005 0.000 1.218 187 P CA -0.004 63.131 63.100 0.059 0.000 0.780 187 P CB 1.260 32.995 31.700 0.059 0.000 0.901 188 G N 0.984 109.748 108.800 -0.061 0.000 2.630 188 G HA2 0.257 4.216 3.960 -0.000 0.000 0.223 188 G HA3 0.257 4.216 3.960 -0.000 0.000 0.223 188 G C -0.842 173.990 174.900 -0.112 0.000 1.434 188 G CA -0.674 44.283 45.100 -0.238 0.000 1.057 188 G HN 0.416 nan 8.290 nan 0.000 0.570 189 Y N 0.148 120.413 120.300 -0.058 0.000 2.544 189 Y HA 0.240 4.790 4.550 -0.000 0.000 0.330 189 Y C 0.390 176.299 175.900 0.014 0.000 1.136 189 Y CA -0.430 57.659 58.100 -0.018 0.000 1.417 189 Y CB 0.515 38.981 38.460 0.011 0.000 1.229 189 Y HN -0.096 nan 8.280 nan 0.000 0.532 190 I N 3.978 124.658 120.570 0.182 0.000 2.545 190 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 190 I C -0.045 176.123 176.117 0.085 0.000 1.040 190 I CA -1.444 59.925 61.300 0.116 0.000 1.068 190 I CB 1.897 39.946 38.000 0.083 0.000 1.251 190 I HN 0.548 nan 8.210 nan 0.000 0.424 191 K N 5.135 125.581 120.400 0.076 0.000 2.079 191 K HA 0.096 4.416 4.320 -0.000 0.000 0.255 191 K C 0.051 176.670 176.600 0.031 0.000 1.114 191 K CA 0.106 56.423 56.287 0.049 0.000 1.056 191 K CB -0.139 32.392 32.500 0.051 0.000 1.176 191 K HN 0.828 nan 8.250 nan 0.000 0.353 192 T N 0.579 115.147 114.554 0.023 0.000 2.952 192 T HA 0.321 4.671 4.350 -0.000 0.000 0.286 192 T C -1.922 172.782 174.700 0.006 0.000 1.024 192 T CA -2.154 59.955 62.100 0.014 0.000 1.029 192 T CB 1.566 70.444 68.868 0.018 0.000 1.094 192 T HN 0.100 nan 8.240 nan 0.000 0.515 193 P HA -0.109 nan 4.420 nan 0.000 0.216 193 P C 1.445 178.744 177.300 -0.003 0.000 1.154 193 P CA 0.881 63.982 63.100 0.001 0.000 0.865 193 P CB -0.136 31.566 31.700 0.004 0.000 0.789 194 L N -1.341 119.880 121.223 -0.003 0.000 2.017 194 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 194 L C 2.488 179.345 176.870 -0.021 0.000 1.073 194 L CA 1.704 56.538 54.840 -0.011 0.000 0.745 194 L CB -1.737 40.314 42.059 -0.013 0.000 0.894 194 L HN -0.148 nan 8.230 nan 0.000 0.432 195 V N -0.299 119.601 119.914 -0.023 0.000 2.392 195 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 195 V C 1.971 178.048 176.094 -0.027 0.000 1.059 195 V CA 1.886 64.165 62.300 -0.035 0.000 1.051 195 V CB -0.663 31.143 31.823 -0.028 0.000 0.658 195 V HN 0.481 nan 8.190 nan 0.000 0.455 196 D N -0.454 119.937 120.400 -0.015 0.000 2.348 196 D HA -0.100 4.539 4.640 -0.000 0.000 0.216 196 D C 1.588 177.879 176.300 -0.014 0.000 0.970 196 D CA 0.776 54.769 54.000 -0.012 0.000 0.889 196 D CB -0.055 40.741 40.800 -0.007 0.000 0.912 196 D HN 0.476 nan 8.370 nan 0.000 0.524 197 D N 0.077 120.467 120.400 -0.016 0.000 2.333 197 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 197 D C 0.200 176.488 176.300 -0.019 0.000 0.984 197 D CA 0.126 54.117 54.000 -0.016 0.000 0.873 197 D CB 0.716 41.508 40.800 -0.013 0.000 0.935 197 D HN 0.113 nan 8.370 nan 0.000 0.521 198 L N 2.321 123.528 121.223 -0.026 0.000 2.272 198 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 198 L C -2.284 174.568 176.870 -0.030 0.000 1.045 198 L CA -1.606 53.216 54.840 -0.031 0.000 0.842 198 L CB 1.096 43.129 42.059 -0.043 0.000 1.224 198 L HN -0.324 nan 8.230 nan 0.000 0.430 199 P HA 0.171 nan 4.420 nan 0.000 0.260 199 P C 0.933 178.220 177.300 -0.023 0.000 1.185 199 P CA 0.622 63.711 63.100 -0.019 0.000 0.763 199 P CB 0.697 32.388 31.700 -0.014 0.000 0.776 200 G N 3.048 111.835 108.800 -0.023 0.000 2.176 200 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 200 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 200 G C 1.127 176.002 174.900 -0.041 0.000 0.979 200 G CA 0.381 45.466 45.100 -0.024 0.000 0.641 200 G HN 0.641 nan 8.290 nan 0.000 0.530 201 A N 0.377 123.165 122.820 -0.054 0.000 1.855 201 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 201 A C 1.959 179.477 177.584 -0.110 0.000 1.191 201 A CA 2.304 54.286 52.037 -0.092 0.000 0.613 201 A CB -0.495 18.448 19.000 -0.095 0.000 0.829 201 A HN 0.746 nan 8.150 nan 0.000 0.442 202 E N -0.506 119.652 120.200 -0.070 0.000 2.209 202 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 202 E C 1.875 178.461 176.600 -0.023 0.000 0.993 202 E CA 1.453 57.827 56.400 -0.044 0.000 0.819 202 E CB -0.053 29.644 29.700 -0.006 0.000 0.745 202 E HN 0.618 nan 8.360 nan 0.000 0.477 203 E N 0.536 120.722 120.200 -0.023 0.000 2.028 203 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 203 E C 1.802 178.398 176.600 -0.007 0.000 0.988 203 E CA 1.719 58.116 56.400 -0.005 0.000 0.799 203 E CB -0.455 29.241 29.700 -0.007 0.000 0.755 203 E HN 0.304 nan 8.360 nan 0.000 0.447 204 A N 0.398 123.198 122.820 -0.034 0.000 1.902 204 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 204 A C 2.336 179.909 177.584 -0.019 0.000 1.181 204 A CA 2.041 54.062 52.037 -0.028 0.000 0.623 204 A CB -0.635 18.334 19.000 -0.052 0.000 0.818 204 A HN 0.393 nan 8.150 nan 0.000 0.443 205 M N -0.344 119.188 119.600 -0.113 0.000 2.213 205 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 205 M C 1.934 178.341 176.300 0.179 0.000 1.062 205 M CA 1.531 56.768 55.300 -0.105 0.000 1.105 205 M CB -0.253 32.093 32.600 -0.422 0.000 1.385 205 M HN 0.313 nan 8.290 nan 0.000 0.417 206 S N -0.333 115.424 115.700 0.095 0.000 2.562 206 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 206 S C 0.615 175.266 174.600 0.084 0.000 0.975 206 S CA 0.192 58.456 58.200 0.107 0.000 0.918 206 S CB -0.111 63.145 63.200 0.094 0.000 0.772 206 S HN 0.380 nan 8.310 nan 0.000 0.531 207 Q N 1.818 121.663 119.800 0.076 0.000 2.300 207 Q HA 0.132 4.472 4.340 -0.000 0.000 0.280 207 Q C 0.984 177.009 176.000 0.041 0.000 1.033 207 Q CA 0.080 55.913 55.803 0.051 0.000 0.903 207 Q CB 0.308 29.072 28.738 0.044 0.000 1.195 207 Q HN 0.199 nan 8.270 nan 0.000 0.386 208 R N 1.439 121.951 120.500 0.021 0.000 2.139 208 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 208 R C 1.882 178.166 176.300 -0.027 0.000 1.145 208 R CA 1.860 57.959 56.100 -0.001 0.000 0.976 208 R CB -1.181 29.118 30.300 -0.001 0.000 0.866 208 R HN 0.794 nan 8.270 nan 0.000 0.449 209 T N -1.236 113.305 114.554 -0.023 0.000 2.962 209 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 209 T C 1.613 176.252 174.700 -0.102 0.000 1.088 209 T CA 0.744 62.813 62.100 -0.051 0.000 1.127 209 T CB 0.161 69.012 68.868 -0.029 0.000 0.883 209 T HN 0.016 nan 8.240 nan 0.000 0.493 210 K N 1.067 121.433 120.400 -0.057 0.000 2.214 210 K HA 0.212 4.532 4.320 -0.000 0.000 0.210 210 K C 0.616 177.135 176.600 -0.134 0.000 1.036 210 K CA 0.778 57.008 56.287 -0.095 0.000 0.958 210 K CB -0.206 32.435 32.500 0.235 0.000 0.973 210 K HN 0.246 nan 8.250 nan 0.000 0.466 211 T N 3.744 118.335 114.554 0.061 0.000 2.874 211 T HA 0.242 4.592 4.350 -0.000 0.000 0.321 211 T C -2.231 172.458 174.700 -0.019 0.000 1.075 211 T CA -1.508 60.625 62.100 0.056 0.000 0.966 211 T CB 1.949 70.894 68.868 0.129 0.000 1.001 211 T HN -0.133 nan 8.240 nan 0.000 0.476 212 P HA -0.129 nan 4.420 nan 0.000 0.217 212 P C 1.542 178.816 177.300 -0.044 0.000 1.151 212 P CA 1.312 64.384 63.100 -0.048 0.000 0.849 212 P CB 0.014 31.682 31.700 -0.053 0.000 0.787 213 M N -2.868 116.680 119.600 -0.087 0.000 2.460 213 M HA 0.029 4.509 4.480 -0.000 0.000 0.263 213 M C 1.349 177.609 176.300 -0.067 0.000 1.071 213 M CA 1.450 56.679 55.300 -0.118 0.000 1.096 213 M CB -0.773 31.645 32.600 -0.304 0.000 1.408 213 M HN 0.105 nan 8.290 nan 0.000 0.463 214 G N 1.425 110.197 108.800 -0.047 0.000 2.143 214 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 214 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 214 G C 0.021 174.996 174.900 0.126 0.000 0.981 214 G CA 0.472 45.602 45.100 0.050 0.000 0.665 214 G HN 0.740 nan 8.290 nan 0.000 0.528 215 H N -1.627 117.487 119.070 0.073 0.000 3.037 215 H HA 0.610 5.166 4.556 -0.000 0.000 0.336 215 H C -0.239 175.151 175.328 0.104 0.000 1.323 215 H CA -0.699 55.395 56.048 0.076 0.000 1.159 215 H CB 0.835 30.630 29.762 0.055 0.000 1.882 215 H HN 0.606 nan 8.280 nan 0.000 0.535 216 I N 0.030 120.734 120.570 0.223 0.000 2.934 216 I HA 0.666 4.836 4.170 -0.000 0.000 0.315 216 I C 0.595 176.867 176.117 0.258 0.000 0.997 216 I CA 0.006 61.422 61.300 0.193 0.000 1.184 216 I CB 0.692 38.812 38.000 0.201 0.000 1.400 216 I HN 0.772 nan 8.210 nan 0.000 0.549 217 G N 2.343 111.252 108.800 0.180 0.000 2.510 217 G HA2 0.516 4.476 3.960 -0.000 0.000 0.280 217 G HA3 0.516 4.476 3.960 -0.000 0.000 0.280 217 G C -0.735 174.243 174.900 0.131 0.000 1.386 217 G CA -0.503 44.700 45.100 0.173 0.000 1.047 217 G HN 0.917 nan 8.290 nan 0.000 0.527 218 E N -1.155 119.107 120.200 0.103 0.000 2.336 218 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 218 E C -2.408 174.216 176.600 0.041 0.000 0.906 218 E CA -1.872 54.567 56.400 0.066 0.000 0.781 218 E CB 2.335 32.069 29.700 0.058 0.000 1.261 218 E HN 0.069 nan 8.360 nan 0.000 0.436 219 P HA -0.225 nan 4.420 nan 0.000 0.218 219 P C 0.627 177.891 177.300 -0.060 0.000 1.154 219 P CA 1.312 64.400 63.100 -0.020 0.000 0.872 219 P CB 0.077 31.758 31.700 -0.031 0.000 0.790 220 N N -0.913 117.740 118.700 -0.079 0.000 2.364 220 N HA -0.125 4.614 4.740 -0.000 0.000 0.183 220 N C 1.220 176.660 175.510 -0.117 0.000 1.022 220 N CA 0.984 53.908 53.050 -0.209 0.000 0.883 220 N CB -0.808 37.562 38.487 -0.194 0.000 0.965 220 N HN 0.210 nan 8.380 nan 0.000 0.438 221 D N 0.502 120.931 120.400 0.049 0.000 2.144 221 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 221 D C 1.731 178.096 176.300 0.108 0.000 0.984 221 D CA 0.644 54.727 54.000 0.138 0.000 0.834 221 D CB 0.149 41.022 40.800 0.121 0.000 0.955 221 D HN 0.229 nan 8.370 nan 0.000 0.465 222 I N 0.810 121.404 120.570 0.040 0.000 2.703 222 I HA -0.019 4.151 4.170 -0.000 0.000 0.259 222 I C 2.490 178.609 176.117 0.004 0.000 1.151 222 I CA 0.247 61.569 61.300 0.036 0.000 1.470 222 I CB -1.323 36.686 38.000 0.016 0.000 1.112 222 I HN -0.165 nan 8.210 nan 0.000 0.437 223 A N 0.561 123.328 122.820 -0.089 0.000 1.908 223 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 223 A C 2.292 179.858 177.584 -0.031 0.000 1.181 223 A CA 1.470 53.419 52.037 -0.147 0.000 0.627 223 A CB -1.111 17.715 19.000 -0.291 0.000 0.818 223 A HN 0.403 nan 8.150 nan 0.000 0.445 224 Y N -1.332 119.017 120.300 0.082 0.000 2.181 224 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 224 Y C 2.305 178.275 175.900 0.116 0.000 1.146 224 Y CA 1.042 59.200 58.100 0.097 0.000 1.164 224 Y CB -0.210 38.291 38.460 0.067 0.000 0.982 224 Y HN 0.381 nan 8.280 nan 0.000 0.515 225 I N -0.579 120.140 120.570 0.248 0.000 2.394 225 I HA -0.259 3.910 4.170 -0.000 0.000 0.251 225 I C 2.008 178.234 176.117 0.181 0.000 1.136 225 I CA 1.057 62.469 61.300 0.186 0.000 1.425 225 I CB -0.592 37.494 38.000 0.144 0.000 1.079 225 I HN 0.248 nan 8.210 nan 0.000 0.425 226 C N -0.756 118.649 119.300 0.175 0.000 2.435 226 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 226 C C 2.815 178.016 174.990 0.353 0.000 1.321 226 C CA 0.824 59.971 59.018 0.215 0.000 1.752 226 C CB -0.965 26.859 27.740 0.139 0.000 1.959 226 C HN 0.415 nan 8.230 nan 0.000 0.500 227 V N 0.097 120.238 119.914 0.378 0.000 2.295 227 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 227 V C 2.139 178.288 176.094 0.092 0.000 1.049 227 V CA 2.360 64.810 62.300 0.251 0.000 1.024 227 V CB -0.997 30.983 31.823 0.263 0.000 0.648 227 V HN 0.604 nan 8.190 nan 0.000 0.447 228 Y N 0.839 121.160 120.300 0.034 0.000 2.081 228 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 228 Y C 2.174 178.026 175.900 -0.081 0.000 1.163 228 Y CA 1.832 59.914 58.100 -0.031 0.000 1.135 228 Y CB -0.452 37.980 38.460 -0.047 0.000 0.970 228 Y HN 0.158 nan 8.280 nan 0.000 0.498 229 L N -0.184 120.867 121.223 -0.287 0.000 2.201 229 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 229 L C 2.658 179.389 176.870 -0.232 0.000 1.105 229 L CA 0.974 55.589 54.840 -0.375 0.000 0.775 229 L CB -0.797 41.136 42.059 -0.210 0.000 0.913 229 L HN 0.396 nan 8.230 nan 0.000 0.440 230 A N -0.462 122.267 122.820 -0.152 0.000 2.021 230 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 230 A C 1.532 178.977 177.584 -0.231 0.000 1.163 230 A CA 0.710 52.636 52.037 -0.184 0.000 0.676 230 A CB -0.254 18.539 19.000 -0.345 0.000 0.818 230 A HN 0.438 nan 8.150 nan 0.000 0.453 231 S N -0.612 114.943 115.700 -0.240 0.000 2.632 231 S HA 0.172 4.642 4.470 -0.000 0.000 0.267 231 S C 0.380 174.872 174.600 -0.180 0.000 1.276 231 S CA 0.000 58.084 58.200 -0.195 0.000 0.998 231 S CB 0.269 63.382 63.200 -0.145 0.000 0.953 231 S HN 0.447 nan 8.310 nan 0.000 0.547 232 N N 0.415 119.044 118.700 -0.118 0.000 2.571 232 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 232 N C 1.230 176.696 175.510 -0.074 0.000 1.154 232 N CA 0.413 53.413 53.050 -0.082 0.000 0.907 232 N CB -0.097 38.361 38.487 -0.049 0.000 0.977 232 N HN 0.697 nan 8.380 nan 0.000 0.449 233 E N 0.309 120.449 120.200 -0.099 0.000 2.204 233 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 233 E C 0.839 177.388 176.600 -0.085 0.000 0.990 233 E CA 0.938 57.314 56.400 -0.040 0.000 0.821 233 E CB 0.115 29.836 29.700 0.036 0.000 0.750 233 E HN 0.329 nan 8.360 nan 0.000 0.477 234 S N 0.378 115.890 115.700 -0.312 0.000 2.526 234 S HA 0.138 4.607 4.470 -0.000 0.000 0.245 234 S C 1.013 175.564 174.600 -0.080 0.000 1.103 234 S CA -0.629 57.387 58.200 -0.306 0.000 1.095 234 S CB 0.047 62.739 63.200 -0.847 0.000 0.826 234 S HN 0.200 nan 8.310 nan 0.000 0.468 235 K N -0.150 120.251 120.400 0.002 0.000 2.442 235 K HA -0.025 4.295 4.320 -0.000 0.000 0.198 235 K C 0.866 177.574 176.600 0.180 0.000 1.044 235 K CA 0.890 57.214 56.287 0.061 0.000 0.948 235 K CB -0.362 32.173 32.500 0.059 0.000 0.762 235 K HN 0.450 nan 8.250 nan 0.000 0.472 236 F N 1.458 121.422 119.950 0.023 0.000 2.678 236 F HA 0.409 4.935 4.527 -0.000 0.000 0.305 236 F C -0.028 175.822 175.800 0.084 0.000 1.090 236 F CA -1.373 56.657 58.000 0.051 0.000 1.272 236 F CB 0.636 39.671 39.000 0.059 0.000 1.060 236 F HN -0.002 nan 8.300 nan 0.000 0.576 237 A N 0.787 123.650 122.820 0.073 0.000 2.252 237 A HA 0.625 4.945 4.320 -0.000 0.000 0.309 237 A C -0.205 177.411 177.584 0.053 0.000 1.285 237 A CA -0.063 52.028 52.037 0.090 0.000 0.900 237 A CB 0.344 19.509 19.000 0.275 0.000 1.157 237 A HN 0.187 nan 8.150 nan 0.000 0.536 238 T N 0.897 115.458 114.554 0.011 0.000 2.982 238 T HA 0.528 4.878 4.350 -0.000 0.000 0.321 238 T C 0.656 175.368 174.700 0.021 0.000 1.229 238 T CA 0.817 62.931 62.100 0.025 0.000 1.044 238 T CB 0.877 69.733 68.868 -0.020 0.000 1.184 238 T HN 2.358 nan 8.240 nan 0.000 0.477 239 G N 2.434 111.266 108.800 0.054 0.000 2.155 239 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 239 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 239 G C 0.230 175.157 174.900 0.045 0.000 0.983 239 G CA 0.561 45.683 45.100 0.036 0.000 0.676 239 G HN 0.958 nan 8.290 nan 0.000 0.528 240 S N -0.304 115.457 115.700 0.102 0.000 2.687 240 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 240 S C -0.102 174.544 174.600 0.075 0.000 1.170 240 S CA -0.594 57.615 58.200 0.015 0.000 1.008 240 S CB 1.528 64.666 63.200 -0.105 0.000 1.026 240 S HN 0.428 nan 8.310 nan 0.000 0.541 241 E N 0.700 120.849 120.200 -0.085 0.000 2.165 241 E HA 0.391 4.741 4.350 -0.000 0.000 0.266 241 E C -1.579 174.974 176.600 -0.078 0.000 0.889 241 E CA -0.232 56.272 56.400 0.174 0.000 0.756 241 E CB 1.004 30.850 29.700 0.243 0.000 1.131 241 E HN 0.339 nan 8.360 nan 0.000 0.411 242 F N 2.079 122.226 119.950 0.328 0.000 2.361 242 F HA 0.305 4.832 4.527 -0.000 0.000 0.364 242 F C -0.151 175.772 175.800 0.205 0.000 1.117 242 F CA -0.989 57.136 58.000 0.208 0.000 1.071 242 F CB 0.991 40.103 39.000 0.186 0.000 1.188 242 F HN 0.162 nan 8.300 nan 0.000 0.464 243 V N 4.226 124.240 119.914 0.167 0.000 2.481 243 V HA 0.545 4.665 4.120 -0.000 0.000 0.286 243 V C -0.266 175.869 176.094 0.068 0.000 1.042 243 V CA -0.743 61.596 62.300 0.066 0.000 0.928 243 V CB 1.811 33.518 31.823 -0.194 0.000 0.986 243 V HN 0.462 nan 8.190 nan 0.000 0.462 244 V N 4.235 124.189 119.914 0.066 0.000 2.538 244 V HA 0.340 4.460 4.120 -0.000 0.000 0.265 244 V C -0.417 175.690 176.094 0.021 0.000 0.977 244 V CA -0.422 61.912 62.300 0.057 0.000 0.852 244 V CB 1.129 33.008 31.823 0.093 0.000 1.058 244 V HN 1.080 nan 8.190 nan 0.000 0.462 245 D N 1.559 121.952 120.400 -0.012 0.000 2.582 245 D HA 0.214 4.854 4.640 -0.000 0.000 0.246 245 D C 1.307 177.596 176.300 -0.019 0.000 1.334 245 D CA 0.268 54.243 54.000 -0.042 0.000 0.805 245 D CB 0.655 41.403 40.800 -0.087 0.000 1.087 245 D HN 0.710 nan 8.370 nan 0.000 0.499 246 G N 0.274 109.063 108.800 -0.018 0.000 2.258 246 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.274 246 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.274 246 G C 1.244 176.123 174.900 -0.035 0.000 1.021 246 G CA 0.697 45.770 45.100 -0.045 0.000 0.798 246 G HN 1.473 nan 8.290 nan 0.000 0.507 247 G N -2.006 106.782 108.800 -0.019 0.000 2.175 247 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 247 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 247 G C 0.945 175.837 174.900 -0.014 0.000 0.982 247 G CA 1.272 46.356 45.100 -0.026 0.000 0.641 247 G HN 1.450 nan 8.290 nan 0.000 0.527 248 Y N 2.024 122.249 120.300 -0.126 0.000 2.069 248 Y HA -0.234 4.316 4.550 -0.000 0.000 0.278 248 Y C 3.076 178.903 175.900 -0.122 0.000 1.175 248 Y CA 3.535 61.551 58.100 -0.141 0.000 1.134 248 Y CB -0.082 38.244 38.460 -0.223 0.000 0.965 248 Y HN 0.516 nan 8.280 nan 0.000 0.498 249 T N -2.299 112.334 114.554 0.132 0.000 3.129 249 T HA 0.269 4.619 4.350 -0.000 0.000 0.251 249 T C 1.631 176.297 174.700 -0.057 0.000 1.117 249 T CA 0.354 62.471 62.100 0.029 0.000 1.034 249 T CB -0.174 68.636 68.868 -0.095 0.000 0.968 249 T HN 0.370 nan 8.240 nan 0.000 0.526 250 A N 1.545 124.328 122.820 -0.063 0.000 2.016 250 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 250 A C 1.472 179.019 177.584 -0.061 0.000 1.162 250 A CA 0.324 52.322 52.037 -0.065 0.000 0.662 250 A CB -0.289 18.677 19.000 -0.058 0.000 0.812 250 A HN 0.822 nan 8.150 nan 0.000 0.450 251 Q N 0.000 119.753 119.800 -0.079 0.000 2.315 251 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 251 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 251 Q CB 0.000 28.678 28.738 -0.099 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481