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 2db0_1_A DATA FIRST_RESID 9 DATA SEQUENCE DIREALANGE HLEKILIMAK YDESVLKKLI ELLDDDLWTV VKNAISIIMV DATA SEQUENCE IAKTREDLYE PMLKKLFSLL KKSEAIPLTQ EIAKAFGQMA KEKPELVKSM DATA SEQUENCE IPVLFANYRI GDEKTKINVS YALEEIAKAN PMLMASIVRD FMSMLSSKNR DATA SEQUENCE EDKLTALNFI EAMGENSFKY VNPFLPRIIN LLHDGDEIVR ASAVEALVHL DATA SEQUENCE ATLNDKLRKV VIKRLEELND TSSLVNKTVK EGISRLLLL 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.300 176.300 0.000 0.000 2.045 9 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 9 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 10 I N 2.215 122.782 120.570 -0.004 0.000 2.151 10 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 10 I C 2.564 178.684 176.117 0.005 0.000 1.080 10 I CA 0.786 62.087 61.300 0.002 0.000 1.339 10 I CB -0.100 37.899 38.000 -0.003 0.000 1.039 10 I HN 0.334 nan 8.210 nan 0.000 0.409 11 R N 0.879 121.377 120.500 -0.002 0.000 2.096 11 R HA -0.167 4.173 4.340 -0.002 0.000 0.235 11 R C 2.015 178.306 176.300 -0.014 0.000 1.127 11 R CA 1.619 57.713 56.100 -0.009 0.000 0.968 11 R CB -0.400 29.894 30.300 -0.010 0.000 0.861 11 R HN 0.378 nan 8.270 nan 0.000 0.440 12 E N -0.237 119.959 120.200 -0.007 0.000 2.170 12 E HA 0.014 4.363 4.350 -0.002 0.000 0.191 12 E C 1.680 178.279 176.600 -0.002 0.000 0.981 12 E CA 0.775 57.169 56.400 -0.011 0.000 0.830 12 E CB 0.162 29.859 29.700 -0.005 0.000 0.775 12 E HN 0.335 nan 8.360 nan 0.000 0.470 13 A N 1.401 124.239 122.820 0.030 0.000 1.858 13 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 13 A C 2.330 179.921 177.584 0.011 0.000 1.190 13 A CA 1.058 53.132 52.037 0.062 0.000 0.617 13 A CB -0.825 18.261 19.000 0.145 0.000 0.827 13 A HN 0.233 nan 8.150 nan 0.000 0.443 14 L N -0.672 120.552 121.223 0.002 0.000 2.081 14 L HA -0.278 4.061 4.340 -0.002 0.000 0.212 14 L C 3.006 179.836 176.870 -0.066 0.000 1.080 14 L CA 1.221 56.048 54.840 -0.022 0.000 0.754 14 L CB -0.587 41.463 42.059 -0.016 0.000 0.893 14 L HN 0.466 nan 8.230 nan 0.000 0.433 15 A N -0.435 122.335 122.820 -0.083 0.000 2.067 15 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 15 A C 1.686 179.178 177.584 -0.153 0.000 1.158 15 A CA 1.410 53.361 52.037 -0.143 0.000 0.661 15 A CB -0.296 18.629 19.000 -0.124 0.000 0.801 15 A HN 0.490 nan 8.150 nan 0.000 0.452 16 N N -0.898 117.742 118.700 -0.100 0.000 2.204 16 N HA 0.179 4.918 4.740 -0.002 0.000 0.219 16 N C 0.848 176.310 175.510 -0.079 0.000 1.151 16 N CA 0.717 53.712 53.050 -0.091 0.000 0.867 16 N CB 0.614 39.059 38.487 -0.069 0.000 1.043 16 N HN 0.501 nan 8.380 nan 0.000 0.516 17 G N 1.581 110.339 108.800 -0.071 0.000 2.305 17 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.287 17 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.287 17 G C -0.246 174.618 174.900 -0.060 0.000 1.036 17 G CA 0.464 45.535 45.100 -0.049 0.000 0.887 17 G HN 0.417 nan 8.290 nan 0.000 0.505 18 E N -1.113 119.041 120.200 -0.077 0.000 2.212 18 E HA 0.609 4.958 4.350 -0.002 0.000 0.270 18 E C 0.846 177.406 176.600 -0.066 0.000 0.956 18 E CA -1.103 55.189 56.400 -0.181 0.000 0.825 18 E CB 0.826 30.327 29.700 -0.331 0.000 1.167 18 E HN 0.334 nan 8.360 nan 0.000 0.400 19 H N 0.557 119.624 119.070 -0.005 0.000 3.211 19 H HA -0.175 4.381 4.556 -0.001 0.000 0.240 19 H C 1.083 176.412 175.328 0.002 0.000 1.148 19 H CA 0.235 56.282 56.048 -0.002 0.000 1.160 19 H CB -1.143 28.616 29.762 -0.004 0.000 1.232 19 H HN 0.430 nan 8.280 nan 0.000 0.321 20 L N 1.252 122.525 121.223 0.083 0.000 2.021 20 L HA -0.176 4.163 4.340 -0.002 0.000 0.215 20 L C 2.657 179.561 176.870 0.057 0.000 1.074 20 L CA 2.601 57.476 54.840 0.058 0.000 0.760 20 L CB -0.665 41.411 42.059 0.029 0.000 0.889 20 L HN 0.462 nan 8.230 nan 0.000 0.433 21 E N -0.722 119.513 120.200 0.057 0.000 2.106 21 E HA -0.280 4.069 4.350 -0.002 0.000 0.192 21 E C 2.146 178.782 176.600 0.061 0.000 0.984 21 E CA 1.026 57.458 56.400 0.052 0.000 0.806 21 E CB 0.128 29.857 29.700 0.048 0.000 0.750 21 E HN 0.308 nan 8.360 nan 0.000 0.458 22 K N 1.285 121.729 120.400 0.073 0.000 1.971 22 K HA -0.191 4.128 4.320 -0.002 0.000 0.221 22 K C 1.901 178.531 176.600 0.049 0.000 1.050 22 K CA 2.164 58.486 56.287 0.058 0.000 0.967 22 K CB -0.767 31.769 32.500 0.060 0.000 0.733 22 K HN 0.183 nan 8.250 nan 0.000 0.445 23 I N 0.742 121.341 120.570 0.048 0.000 2.229 23 I HA -0.310 3.859 4.170 -0.002 0.000 0.250 23 I C 2.337 178.476 176.117 0.036 0.000 1.096 23 I CA 1.343 62.664 61.300 0.036 0.000 1.358 23 I CB -0.471 37.552 38.000 0.038 0.000 1.047 23 I HN 0.319 nan 8.210 nan 0.000 0.422 24 L N 0.607 121.853 121.223 0.040 0.000 2.056 24 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 24 L C 2.317 179.216 176.870 0.050 0.000 1.078 24 L CA 1.790 56.648 54.840 0.029 0.000 0.749 24 L CB -0.389 41.686 42.059 0.026 0.000 0.901 24 L HN 0.068 nan 8.230 nan 0.000 0.433 25 I N -0.640 119.985 120.570 0.091 0.000 2.252 25 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 25 I C 2.498 178.766 176.117 0.252 0.000 1.102 25 I CA 1.609 63.023 61.300 0.191 0.000 1.385 25 I CB -0.864 37.236 38.000 0.167 0.000 1.064 25 I HN 0.383 nan 8.210 nan 0.000 0.414 26 M N 0.529 120.211 119.600 0.137 0.000 2.064 26 M HA -0.153 4.326 4.480 -0.002 0.000 0.260 26 M C 2.562 178.921 176.300 0.098 0.000 1.073 26 M CA 2.142 57.513 55.300 0.118 0.000 1.124 26 M CB -0.505 32.124 32.600 0.049 0.000 1.326 26 M HN 0.218 nan 8.290 nan 0.000 0.410 27 A N 0.257 123.104 122.820 0.045 0.000 1.917 27 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 27 A C 2.112 179.680 177.584 -0.027 0.000 1.182 27 A CA 2.168 54.208 52.037 0.005 0.000 0.633 27 A CB -0.809 18.184 19.000 -0.011 0.000 0.819 27 A HN 0.485 nan 8.150 nan 0.000 0.448 28 K N -2.501 117.869 120.400 -0.049 0.000 2.442 28 K HA -0.095 4.224 4.320 -0.002 0.000 0.198 28 K C 1.002 177.374 176.600 -0.380 0.000 1.042 28 K CA 1.242 57.398 56.287 -0.218 0.000 0.958 28 K CB -0.133 32.193 32.500 -0.289 0.000 0.766 28 K HN 0.672 nan 8.250 nan 0.000 0.474 29 Y N -1.315 118.974 120.300 -0.017 0.000 2.589 29 Y HA 0.122 4.671 4.550 -0.002 0.000 0.271 29 Y C 0.071 175.962 175.900 -0.015 0.000 1.107 29 Y CA -0.446 57.645 58.100 -0.015 0.000 1.273 29 Y CB 0.805 39.257 38.460 -0.013 0.000 1.266 29 Y HN -0.028 nan 8.280 nan 0.000 0.504 30 D N 0.469 120.938 120.400 0.116 0.000 2.460 30 D HA 0.112 4.751 4.640 -0.002 0.000 0.268 30 D C 0.952 177.262 176.300 0.017 0.000 1.153 30 D CA -0.027 54.009 54.000 0.060 0.000 0.929 30 D CB 0.577 41.411 40.800 0.057 0.000 1.015 30 D HN 0.013 nan 8.370 nan 0.000 0.502 31 E N 1.356 121.555 120.200 -0.000 0.000 2.370 31 E HA -0.363 3.986 4.350 -0.002 0.000 0.232 31 E C 1.507 178.101 176.600 -0.010 0.000 1.117 31 E CA 2.460 58.852 56.400 -0.014 0.000 0.963 31 E CB -0.163 29.530 29.700 -0.013 0.000 0.810 31 E HN 0.482 nan 8.360 nan 0.000 0.464 32 S N -1.511 114.187 115.700 -0.002 0.000 2.428 32 S HA -0.082 4.387 4.470 -0.002 0.000 0.230 32 S C 2.086 176.683 174.600 -0.004 0.000 1.014 32 S CA 0.994 59.192 58.200 -0.003 0.000 0.957 32 S CB -0.356 62.844 63.200 -0.000 0.000 0.784 32 S HN 0.149 nan 8.310 nan 0.000 0.499 33 V N 2.392 122.306 119.914 -0.001 0.000 2.270 33 V HA -0.105 4.014 4.120 -0.002 0.000 0.245 33 V C 2.435 178.523 176.094 -0.011 0.000 1.043 33 V CA 1.706 64.005 62.300 -0.002 0.000 1.014 33 V CB -1.094 30.733 31.823 0.007 0.000 0.645 33 V HN 0.483 nan 8.190 nan 0.000 0.447 34 L N -0.039 121.173 121.223 -0.018 0.000 2.034 34 L HA -0.276 4.063 4.340 -0.002 0.000 0.217 34 L C 2.703 179.556 176.870 -0.028 0.000 1.077 34 L CA 1.915 56.736 54.840 -0.031 0.000 0.769 34 L CB -0.317 41.715 42.059 -0.045 0.000 0.890 34 L HN 0.253 nan 8.230 nan 0.000 0.435 35 K N -0.250 120.137 120.400 -0.022 0.000 2.155 35 K HA -0.171 4.148 4.320 -0.002 0.000 0.203 35 K C 2.030 178.622 176.600 -0.014 0.000 1.052 35 K CA 1.101 57.376 56.287 -0.019 0.000 0.948 35 K CB -0.236 32.255 32.500 -0.016 0.000 0.728 35 K HN 0.186 nan 8.250 nan 0.000 0.448 36 K N 1.584 121.977 120.400 -0.011 0.000 2.026 36 K HA 0.005 4.325 4.320 -0.002 0.000 0.208 36 K C 2.076 178.672 176.600 -0.008 0.000 1.048 36 K CA 0.983 57.266 56.287 -0.008 0.000 0.929 36 K CB -0.392 32.105 32.500 -0.006 0.000 0.713 36 K HN 0.011 nan 8.250 nan 0.000 0.439 37 L N 0.288 121.505 121.223 -0.010 0.000 2.079 37 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 37 L C 2.324 179.188 176.870 -0.011 0.000 1.081 37 L CA 1.248 56.082 54.840 -0.010 0.000 0.752 37 L CB -0.444 41.606 42.059 -0.014 0.000 0.896 37 L HN 0.199 nan 8.230 nan 0.000 0.433 38 I N -0.463 120.097 120.570 -0.017 0.000 2.286 38 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 38 I C 2.437 178.550 176.117 -0.007 0.000 1.115 38 I CA 1.029 62.318 61.300 -0.018 0.000 1.392 38 I CB -0.144 37.840 38.000 -0.026 0.000 1.065 38 I HN 0.206 nan 8.210 nan 0.000 0.418 39 E N 0.719 120.916 120.200 -0.005 0.000 2.112 39 E HA -0.046 4.303 4.350 -0.002 0.000 0.190 39 E C 2.117 178.720 176.600 0.006 0.000 0.979 39 E CA 0.811 57.212 56.400 0.001 0.000 0.814 39 E CB -0.196 29.503 29.700 -0.001 0.000 0.762 39 E HN 0.401 nan 8.360 nan 0.000 0.460 40 L N 0.319 121.544 121.223 0.004 0.000 2.549 40 L HA -0.072 4.268 4.340 -0.002 0.000 0.229 40 L C 1.821 178.701 176.870 0.017 0.000 1.158 40 L CA 0.227 55.072 54.840 0.007 0.000 0.842 40 L CB -0.327 41.733 42.059 0.003 0.000 0.952 40 L HN 0.166 nan 8.230 nan 0.000 0.452 41 L N -0.500 120.734 121.223 0.018 0.000 2.261 41 L HA -0.236 4.103 4.340 -0.002 0.000 0.216 41 L C 1.714 178.607 176.870 0.040 0.000 1.114 41 L CA 1.036 55.894 54.840 0.030 0.000 0.777 41 L CB -0.393 41.679 42.059 0.022 0.000 0.910 41 L HN 0.327 nan 8.230 nan 0.000 0.440 42 D N -0.911 119.508 120.400 0.033 0.000 2.350 42 D HA -0.048 4.591 4.640 -0.002 0.000 0.213 42 D C 0.638 176.961 176.300 0.039 0.000 1.031 42 D CA 0.163 54.186 54.000 0.038 0.000 0.861 42 D CB 0.165 40.983 40.800 0.031 0.000 0.926 42 D HN 0.290 nan 8.370 nan 0.000 0.520 43 D N 1.161 121.581 120.400 0.033 0.000 2.443 43 D HA -0.098 4.541 4.640 -0.002 0.000 0.234 43 D C 0.573 176.899 176.300 0.044 0.000 1.172 43 D CA 0.251 54.268 54.000 0.028 0.000 0.878 43 D CB 1.139 41.948 40.800 0.015 0.000 1.204 43 D HN -0.099 nan 8.370 nan 0.000 0.453 44 D N 1.170 121.593 120.400 0.038 0.000 2.323 44 D HA 0.007 4.646 4.640 -0.002 0.000 0.209 44 D C 0.220 176.559 176.300 0.066 0.000 0.973 44 D CA 0.121 54.153 54.000 0.054 0.000 0.874 44 D CB 0.178 41.005 40.800 0.044 0.000 0.930 44 D HN 0.195 nan 8.370 nan 0.000 0.521 45 L N 2.408 123.647 121.223 0.025 0.000 2.281 45 L HA 0.067 4.406 4.340 -0.002 0.000 0.285 45 L C 1.245 178.118 176.870 0.006 0.000 1.074 45 L CA -0.199 54.623 54.840 -0.030 0.000 0.817 45 L CB 0.470 42.465 42.059 -0.107 0.000 1.168 45 L HN 0.274 nan 8.230 nan 0.000 0.434 46 W N 3.334 124.644 121.300 0.016 0.000 2.402 46 W HA -0.131 4.529 4.660 -0.001 0.000 0.286 46 W C 1.174 177.702 176.519 0.015 0.000 1.221 46 W CA 1.124 58.479 57.345 0.018 0.000 1.257 46 W CB -1.208 28.263 29.460 0.018 0.000 1.120 46 W HN 0.656 nan 8.180 nan 0.000 0.551 47 T N -0.278 113.942 114.554 -0.557 0.000 2.985 47 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 47 T C 1.965 176.571 174.700 -0.156 0.000 1.076 47 T CA 1.237 63.036 62.100 -0.501 0.000 1.135 47 T CB -0.756 67.632 68.868 -0.800 0.000 0.890 47 T HN 0.034 nan 8.240 nan 0.000 0.480 48 V N 1.499 121.330 119.914 -0.139 0.000 2.270 48 V HA -0.136 3.983 4.120 -0.002 0.000 0.245 48 V C 2.874 178.976 176.094 0.012 0.000 1.043 48 V CA 1.305 63.573 62.300 -0.053 0.000 1.014 48 V CB -0.823 30.971 31.823 -0.049 0.000 0.645 48 V HN 0.342 nan 8.190 nan 0.000 0.447 49 V N 0.245 120.190 119.914 0.053 0.000 2.252 49 V HA -0.374 3.745 4.120 -0.002 0.000 0.249 49 V C 2.442 178.594 176.094 0.097 0.000 1.056 49 V CA 2.651 65.001 62.300 0.083 0.000 1.022 49 V CB -0.769 31.126 31.823 0.120 0.000 0.641 49 V HN 0.600 nan 8.190 nan 0.000 0.445 50 K N 0.241 120.731 120.400 0.150 0.000 2.001 50 K HA -0.260 4.059 4.320 -0.002 0.000 0.214 50 K C 2.005 178.661 176.600 0.093 0.000 1.050 50 K CA 2.252 58.633 56.287 0.157 0.000 0.934 50 K CB -0.285 32.370 32.500 0.259 0.000 0.718 50 K HN 0.439 nan 8.250 nan 0.000 0.443 51 N N 0.356 119.095 118.700 0.067 0.000 2.309 51 N HA -0.095 4.644 4.740 -0.002 0.000 0.182 51 N C 1.576 177.102 175.510 0.027 0.000 1.018 51 N CA 1.083 54.156 53.050 0.039 0.000 0.876 51 N CB -0.253 38.243 38.487 0.016 0.000 0.972 51 N HN 0.350 nan 8.380 nan 0.000 0.434 52 A N 1.514 124.349 122.820 0.025 0.000 1.877 52 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 52 A C 2.297 179.887 177.584 0.010 0.000 1.186 52 A CA 0.875 52.921 52.037 0.014 0.000 0.620 52 A CB -0.692 18.316 19.000 0.013 0.000 0.822 52 A HN 0.182 nan 8.150 nan 0.000 0.443 53 I N 0.892 121.476 120.570 0.024 0.000 2.087 53 I HA -0.353 3.816 4.170 -0.002 0.000 0.240 53 I C 2.931 179.054 176.117 0.011 0.000 1.054 53 I CA 2.002 63.312 61.300 0.018 0.000 1.311 53 I CB -0.501 37.525 38.000 0.044 0.000 1.024 53 I HN 0.499 nan 8.210 nan 0.000 0.402 54 S N 1.045 116.760 115.700 0.025 0.000 2.383 54 S HA -0.156 4.313 4.470 -0.002 0.000 0.229 54 S C 1.978 176.582 174.600 0.006 0.000 1.030 54 S CA 1.165 59.378 58.200 0.022 0.000 1.002 54 S CB -0.927 62.292 63.200 0.033 0.000 0.829 54 S HN 0.409 nan 8.310 nan 0.000 0.467 55 I N 1.567 122.138 120.570 0.002 0.000 2.179 55 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 55 I C 2.405 178.502 176.117 -0.034 0.000 1.088 55 I CA 1.464 62.758 61.300 -0.010 0.000 1.357 55 I CB -0.447 37.551 38.000 -0.004 0.000 1.051 55 I HN 0.263 nan 8.210 nan 0.000 0.409 56 I N -0.114 120.430 120.570 -0.042 0.000 2.252 56 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 56 I C 2.488 178.542 176.117 -0.105 0.000 1.102 56 I CA 1.055 62.309 61.300 -0.077 0.000 1.385 56 I CB -0.271 37.685 38.000 -0.074 0.000 1.064 56 I HN 0.229 nan 8.210 nan 0.000 0.414 57 M N -0.067 119.488 119.600 -0.076 0.000 2.296 57 M HA -0.104 4.375 4.480 -0.002 0.000 0.265 57 M C 2.389 178.647 176.300 -0.069 0.000 1.064 57 M CA 1.370 56.621 55.300 -0.081 0.000 1.109 57 M CB -0.936 31.653 32.600 -0.017 0.000 1.396 57 M HN 0.113 nan 8.290 nan 0.000 0.430 58 V N 0.233 120.119 119.914 -0.047 0.000 2.379 58 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 58 V C 2.359 178.411 176.094 -0.069 0.000 1.044 58 V CA 1.238 63.518 62.300 -0.034 0.000 1.036 58 V CB -0.458 31.354 31.823 -0.018 0.000 0.664 58 V HN 0.355 nan 8.190 nan 0.000 0.453 59 I N 0.723 121.236 120.570 -0.095 0.000 2.361 59 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 59 I C 2.668 178.681 176.117 -0.173 0.000 1.133 59 I CA 1.285 62.511 61.300 -0.123 0.000 1.413 59 I CB -0.640 37.287 38.000 -0.122 0.000 1.073 59 I HN 0.298 nan 8.210 nan 0.000 0.424 60 A N 1.129 123.794 122.820 -0.259 0.000 1.940 60 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 60 A C 2.261 179.651 177.584 -0.324 0.000 1.176 60 A CA 1.586 53.338 52.037 -0.474 0.000 0.631 60 A CB -0.487 17.985 19.000 -0.881 0.000 0.814 60 A HN 0.343 nan 8.150 nan 0.000 0.446 61 K N -0.618 119.721 120.400 -0.103 0.000 2.360 61 K HA -0.109 4.211 4.320 -0.002 0.000 0.201 61 K C 1.142 177.759 176.600 0.029 0.000 1.046 61 K CA 1.591 57.913 56.287 0.058 0.000 0.940 61 K CB -0.218 32.313 32.500 0.051 0.000 0.748 61 K HN 0.735 nan 8.250 nan 0.000 0.465 62 T N -2.034 112.499 114.554 -0.035 0.000 3.085 62 T HA 0.235 4.584 4.350 -0.002 0.000 0.264 62 T C 0.348 175.018 174.700 -0.050 0.000 1.019 62 T CA -0.480 61.600 62.100 -0.034 0.000 0.910 62 T CB 0.300 69.134 68.868 -0.057 0.000 1.059 62 T HN -0.045 nan 8.240 nan 0.000 0.542 63 R N 0.857 121.307 120.500 -0.082 0.000 2.713 63 R HA 0.301 4.640 4.340 -0.002 0.000 0.282 63 R C -0.192 176.047 176.300 -0.103 0.000 1.472 63 R CA -0.323 55.724 56.100 -0.088 0.000 1.060 63 R CB 1.235 31.465 30.300 -0.118 0.000 1.237 63 R HN -0.067 nan 8.270 nan 0.000 0.484 64 E N 1.562 121.771 120.200 0.015 0.000 2.110 64 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 64 E C 1.269 177.938 176.600 0.116 0.000 0.988 64 E CA 1.689 58.187 56.400 0.162 0.000 0.804 64 E CB 0.174 29.950 29.700 0.126 0.000 0.745 64 E HN 0.590 nan 8.360 nan 0.000 0.458 65 D N -0.122 120.287 120.400 0.015 0.000 2.351 65 D HA -0.185 4.454 4.640 -0.002 0.000 0.216 65 D C 1.718 177.987 176.300 -0.051 0.000 0.968 65 D CA 0.503 54.499 54.000 -0.007 0.000 0.899 65 D CB -0.289 40.498 40.800 -0.022 0.000 0.907 65 D HN 0.286 nan 8.370 nan 0.000 0.514 66 L N -0.772 120.368 121.223 -0.138 0.000 2.395 66 L HA -0.081 4.258 4.340 -0.002 0.000 0.218 66 L C 2.033 178.796 176.870 -0.178 0.000 1.130 66 L CA 0.416 55.140 54.840 -0.194 0.000 0.826 66 L CB -0.297 41.594 42.059 -0.281 0.000 0.941 66 L HN -0.083 nan 8.230 nan 0.000 0.451 67 Y N -0.000 120.252 120.300 -0.080 0.000 2.153 67 Y HA -0.241 4.308 4.550 -0.002 0.000 0.289 67 Y C 2.680 178.500 175.900 -0.133 0.000 1.127 67 Y CA 1.534 59.573 58.100 -0.103 0.000 1.131 67 Y CB -0.286 38.121 38.460 -0.088 0.000 0.995 67 Y HN 0.170 nan 8.280 nan 0.000 0.505 68 E N -0.060 120.176 120.200 0.059 0.000 2.031 68 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 68 E C -0.758 175.789 176.600 -0.088 0.000 0.994 68 E CA 1.503 57.884 56.400 -0.031 0.000 0.800 68 E CB -0.786 28.904 29.700 -0.017 0.000 0.752 68 E HN 0.247 nan 8.360 nan 0.000 0.447 69 P HA -0.129 nan 4.420 nan 0.000 0.217 69 P C 1.385 178.621 177.300 -0.107 0.000 1.150 69 P CA 1.168 64.221 63.100 -0.080 0.000 0.832 69 P CB -0.114 31.551 31.700 -0.059 0.000 0.787 70 M N -1.016 118.517 119.600 -0.111 0.000 2.229 70 M HA -0.078 4.401 4.480 -0.002 0.000 0.264 70 M C 1.746 177.924 176.300 -0.203 0.000 1.063 70 M CA 1.493 56.717 55.300 -0.127 0.000 1.114 70 M CB -1.211 31.317 32.600 -0.119 0.000 1.387 70 M HN -0.184 nan 8.290 nan 0.000 0.420 71 L N 0.163 121.221 121.223 -0.275 0.000 2.027 71 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 71 L C 2.001 178.473 176.870 -0.663 0.000 1.074 71 L CA 1.955 56.498 54.840 -0.494 0.000 0.745 71 L CB -0.896 40.871 42.059 -0.486 0.000 0.898 71 L HN 0.288 nan 8.230 nan 0.000 0.433 72 K N -0.489 119.610 120.400 -0.502 0.000 2.063 72 K HA -0.253 4.066 4.320 -0.002 0.000 0.208 72 K C 2.170 178.656 176.600 -0.190 0.000 1.048 72 K CA 1.780 57.813 56.287 -0.423 0.000 0.928 72 K CB -0.157 32.238 32.500 -0.176 0.000 0.713 72 K HN 0.131 nan 8.250 nan 0.000 0.442 73 K N 1.580 121.904 120.400 -0.127 0.000 2.103 73 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 73 K C 1.856 178.471 176.600 0.024 0.000 1.052 73 K CA 0.899 57.177 56.287 -0.015 0.000 0.945 73 K CB -0.186 32.300 32.500 -0.023 0.000 0.722 73 K HN 0.032 nan 8.250 nan 0.000 0.443 74 L N -0.076 121.133 121.223 -0.023 0.000 2.043 74 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 74 L C 2.327 179.369 176.870 0.287 0.000 1.075 74 L CA 1.659 56.563 54.840 0.106 0.000 0.752 74 L CB -0.671 41.407 42.059 0.031 0.000 0.891 74 L HN 0.191 nan 8.230 nan 0.000 0.432 75 F N 0.075 120.037 119.950 0.019 0.000 2.091 75 F HA -0.279 4.247 4.527 -0.002 0.000 0.299 75 F C 2.765 178.428 175.800 -0.229 0.000 1.103 75 F CA 1.028 58.913 58.000 -0.191 0.000 1.228 75 F CB -0.288 38.439 39.000 -0.455 0.000 0.984 75 F HN 0.112 nan 8.300 nan 0.000 0.477 76 S N 0.617 116.424 115.700 0.177 0.000 2.383 76 S HA -0.100 4.369 4.470 -0.002 0.000 0.227 76 S C 1.882 176.573 174.600 0.152 0.000 1.026 76 S CA 0.784 59.119 58.200 0.226 0.000 0.981 76 S CB -0.394 62.936 63.200 0.216 0.000 0.818 76 S HN 0.270 nan 8.310 nan 0.000 0.472 77 L N 0.618 121.921 121.223 0.132 0.000 2.217 77 L HA -0.004 4.335 4.340 -0.002 0.000 0.211 77 L C 2.066 178.995 176.870 0.099 0.000 1.107 77 L CA 0.413 55.321 54.840 0.113 0.000 0.783 77 L CB -0.368 41.758 42.059 0.113 0.000 0.919 77 L HN 0.256 nan 8.230 nan 0.000 0.442 78 L N -0.017 121.263 121.223 0.095 0.000 2.291 78 L HA -0.130 4.209 4.340 -0.002 0.000 0.214 78 L C 2.324 179.203 176.870 0.015 0.000 1.120 78 L CA 1.560 56.426 54.840 0.044 0.000 0.799 78 L CB -0.593 41.473 42.059 0.011 0.000 0.925 78 L HN 0.055 nan 8.230 nan 0.000 0.446 79 K N -0.458 119.967 120.400 0.042 0.000 2.228 79 K HA -0.113 4.206 4.320 -0.002 0.000 0.202 79 K C 2.072 178.708 176.600 0.060 0.000 1.051 79 K CA 1.080 57.404 56.287 0.061 0.000 0.960 79 K CB 0.034 32.618 32.500 0.140 0.000 0.743 79 K HN 0.205 nan 8.250 nan 0.000 0.458 80 K N -0.661 119.780 120.400 0.069 0.000 2.308 80 K HA 0.118 4.437 4.320 -0.002 0.000 0.197 80 K C 0.129 176.762 176.600 0.055 0.000 1.049 80 K CA 0.072 56.399 56.287 0.067 0.000 0.991 80 K CB 0.280 32.829 32.500 0.081 0.000 0.836 80 K HN 0.026 nan 8.250 nan 0.000 0.500 81 S N 0.907 116.636 115.700 0.050 0.000 2.531 81 S HA 0.059 4.528 4.470 -0.002 0.000 0.279 81 S C 0.316 174.918 174.600 0.002 0.000 1.305 81 S CA -0.170 58.051 58.200 0.034 0.000 1.058 81 S CB 0.915 64.136 63.200 0.034 0.000 0.899 81 S HN 0.314 nan 8.310 nan 0.000 0.493 82 E N 2.254 122.440 120.200 -0.024 0.000 2.508 82 E HA 0.238 4.587 4.350 -0.002 0.000 0.217 82 E C 0.053 176.572 176.600 -0.135 0.000 0.896 82 E CA -0.108 56.263 56.400 -0.048 0.000 1.118 82 E CB 0.924 30.619 29.700 -0.008 0.000 1.133 82 E HN 0.705 nan 8.360 nan 0.000 0.526 83 A N 1.581 124.249 122.820 -0.253 0.000 2.274 83 A HA 0.299 4.618 4.320 -0.002 0.000 0.309 83 A C 0.730 178.053 177.584 -0.435 0.000 1.226 83 A CA -0.337 51.379 52.037 -0.536 0.000 0.853 83 A CB 0.352 18.573 19.000 -1.298 0.000 1.146 83 A HN 0.289 nan 8.150 nan 0.000 0.518 84 I N 3.212 123.561 120.570 -0.367 0.000 2.361 84 I HA -0.057 4.112 4.170 -0.002 0.000 0.251 84 I C -0.893 175.062 176.117 -0.270 0.000 1.133 84 I CA 1.123 62.274 61.300 -0.248 0.000 1.413 84 I CB -0.087 37.805 38.000 -0.179 0.000 1.073 84 I HN 0.448 nan 8.210 nan 0.000 0.424 85 P HA -0.143 nan 4.420 nan 0.000 0.219 85 P C 1.670 178.907 177.300 -0.105 0.000 1.150 85 P CA 0.956 63.925 63.100 -0.217 0.000 0.814 85 P CB -0.049 31.529 31.700 -0.203 0.000 0.787 86 L N -0.588 120.544 121.223 -0.153 0.000 2.023 86 L HA -0.065 4.274 4.340 -0.002 0.000 0.205 86 L C 2.025 178.896 176.870 0.001 0.000 1.073 86 L CA 2.258 57.101 54.840 0.005 0.000 0.745 86 L CB -1.777 40.317 42.059 0.059 0.000 0.900 86 L HN -0.104 nan 8.230 nan 0.000 0.435 87 T N -0.322 114.206 114.554 -0.044 0.000 2.649 87 T HA -0.356 3.993 4.350 -0.002 0.000 0.268 87 T C 1.784 176.473 174.700 -0.019 0.000 1.036 87 T CA 2.171 64.269 62.100 -0.003 0.000 1.157 87 T CB -0.327 68.548 68.868 0.013 0.000 0.861 87 T HN 0.534 nan 8.240 nan 0.000 0.445 88 Q N 0.161 119.903 119.800 -0.097 0.000 2.084 88 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 88 Q C 2.315 178.310 176.000 -0.009 0.000 0.978 88 Q CA 1.818 57.559 55.803 -0.103 0.000 0.844 88 Q CB -0.078 28.571 28.738 -0.148 0.000 0.898 88 Q HN 0.511 nan 8.270 nan 0.000 0.426 89 E N 0.364 120.578 120.200 0.023 0.000 2.072 89 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 89 E C 1.792 178.453 176.600 0.102 0.000 0.985 89 E CA 1.158 57.595 56.400 0.062 0.000 0.801 89 E CB -0.241 29.504 29.700 0.075 0.000 0.750 89 E HN 0.458 nan 8.360 nan 0.000 0.452 90 I N 0.618 121.262 120.570 0.123 0.000 2.145 90 I HA -0.363 3.806 4.170 -0.002 0.000 0.244 90 I C 2.358 178.662 176.117 0.312 0.000 1.075 90 I CA 1.490 62.916 61.300 0.209 0.000 1.332 90 I CB -0.379 37.746 38.000 0.208 0.000 1.033 90 I HN 0.233 nan 8.210 nan 0.000 0.410 91 A N 0.207 123.154 122.820 0.211 0.000 1.898 91 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 91 A C 2.300 180.019 177.584 0.225 0.000 1.181 91 A CA 1.521 53.685 52.037 0.211 0.000 0.620 91 A CB -0.397 18.672 19.000 0.114 0.000 0.819 91 A HN 0.313 nan 8.150 nan 0.000 0.442 92 K N -0.241 120.246 120.400 0.146 0.000 2.097 92 K HA -0.012 4.307 4.320 -0.002 0.000 0.205 92 K C 2.221 178.909 176.600 0.148 0.000 1.050 92 K CA 1.002 57.362 56.287 0.122 0.000 0.938 92 K CB -0.286 32.262 32.500 0.079 0.000 0.718 92 K HN 0.433 nan 8.250 nan 0.000 0.442 93 A N 0.566 123.478 122.820 0.154 0.000 1.972 93 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 93 A C 1.877 179.521 177.584 0.099 0.000 1.169 93 A CA 1.228 53.328 52.037 0.104 0.000 0.635 93 A CB -0.629 18.405 19.000 0.057 0.000 0.810 93 A HN 0.192 nan 8.150 nan 0.000 0.446 94 F N 0.294 120.297 119.950 0.088 0.000 2.113 94 F HA -0.014 4.512 4.527 -0.002 0.000 0.297 94 F C 2.659 178.509 175.800 0.082 0.000 1.103 94 F CA 1.295 59.355 58.000 0.099 0.000 1.248 94 F CB -0.834 38.237 39.000 0.120 0.000 0.999 94 F HN 0.286 nan 8.300 nan 0.000 0.475 95 G N -0.919 108.041 108.800 0.267 0.000 2.476 95 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.218 95 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.218 95 G C 1.534 176.501 174.900 0.113 0.000 1.164 95 G CA 1.011 46.211 45.100 0.167 0.000 0.768 95 G HN 0.405 nan 8.290 nan 0.000 0.560 96 Q N -0.474 119.386 119.800 0.100 0.000 2.170 96 Q HA -0.032 4.307 4.340 -0.002 0.000 0.203 96 Q C 2.519 178.543 176.000 0.040 0.000 0.976 96 Q CA 1.144 56.993 55.803 0.077 0.000 0.858 96 Q CB -0.169 28.626 28.738 0.095 0.000 0.907 96 Q HN 0.550 nan 8.270 nan 0.000 0.433 97 M N -0.600 119.011 119.600 0.018 0.000 2.349 97 M HA 0.015 4.494 4.480 -0.002 0.000 0.266 97 M C 2.245 178.506 176.300 -0.067 0.000 1.076 97 M CA 0.910 56.151 55.300 -0.097 0.000 1.126 97 M CB -0.105 32.423 32.600 -0.119 0.000 1.392 97 M HN 0.258 nan 8.290 nan 0.000 0.440 98 A N 1.027 123.861 122.820 0.024 0.000 2.019 98 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 98 A C 2.141 179.729 177.584 0.006 0.000 1.164 98 A CA 1.635 53.696 52.037 0.040 0.000 0.644 98 A CB -0.360 18.698 19.000 0.095 0.000 0.805 98 A HN 0.436 nan 8.150 nan 0.000 0.449 99 K N -0.900 119.500 120.400 -0.001 0.000 2.166 99 K HA 0.024 4.343 4.320 -0.002 0.000 0.201 99 K C 1.711 178.285 176.600 -0.043 0.000 1.052 99 K CA 1.204 57.487 56.287 -0.006 0.000 0.969 99 K CB 0.055 32.563 32.500 0.014 0.000 0.761 99 K HN 0.561 nan 8.250 nan 0.000 0.459 100 E N 0.061 120.208 120.200 -0.088 0.000 2.340 100 E HA 0.045 4.394 4.350 -0.002 0.000 0.194 100 E C 0.201 176.650 176.600 -0.251 0.000 0.996 100 E CA 0.528 56.838 56.400 -0.150 0.000 0.869 100 E CB 0.566 30.171 29.700 -0.158 0.000 0.835 100 E HN -0.103 nan 8.360 nan 0.000 0.493 101 K N 0.380 120.612 120.400 -0.280 0.000 3.301 101 K HA 0.181 4.500 4.320 -0.002 0.000 0.170 101 K C -2.387 174.120 176.600 -0.154 0.000 1.061 101 K CA -1.308 54.809 56.287 -0.283 0.000 0.807 101 K CB 1.377 33.570 32.500 -0.511 0.000 0.889 101 K HN -0.087 nan 8.250 nan 0.000 0.564 102 P HA -0.213 nan 4.420 nan 0.000 0.215 102 P C 1.312 178.594 177.300 -0.030 0.000 1.157 102 P CA 1.318 64.392 63.100 -0.043 0.000 0.874 102 P CB 0.504 32.184 31.700 -0.034 0.000 0.790 103 E N -0.465 119.711 120.200 -0.039 0.000 2.085 103 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 103 E C 1.817 178.404 176.600 -0.021 0.000 0.994 103 E CA 1.012 57.395 56.400 -0.029 0.000 0.801 103 E CB -1.252 28.428 29.700 -0.033 0.000 0.743 103 E HN -0.004 nan 8.360 nan 0.000 0.453 104 L N -0.376 120.822 121.223 -0.042 0.000 2.042 104 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 104 L C 2.279 179.152 176.870 0.005 0.000 1.076 104 L CA 1.556 56.376 54.840 -0.034 0.000 0.749 104 L CB -0.658 41.355 42.059 -0.077 0.000 0.893 104 L HN 0.128 nan 8.230 nan 0.000 0.432 105 V N -0.249 119.675 119.914 0.016 0.000 2.295 105 V HA -0.316 3.803 4.120 -0.002 0.000 0.246 105 V C 2.639 178.813 176.094 0.132 0.000 1.049 105 V CA 2.101 64.465 62.300 0.107 0.000 1.024 105 V CB -0.673 31.224 31.823 0.124 0.000 0.648 105 V HN 0.525 nan 8.190 nan 0.000 0.447 106 K N 0.775 121.215 120.400 0.068 0.000 2.074 106 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 106 K C 2.279 178.898 176.600 0.031 0.000 1.048 106 K CA 1.997 58.309 56.287 0.042 0.000 0.926 106 K CB -0.256 32.244 32.500 -0.001 0.000 0.713 106 K HN 0.625 nan 8.250 nan 0.000 0.444 107 S N -0.837 114.883 115.700 0.033 0.000 2.470 107 S HA -0.004 4.465 4.470 -0.002 0.000 0.225 107 S C 1.726 176.376 174.600 0.083 0.000 1.006 107 S CA 0.405 58.621 58.200 0.027 0.000 0.934 107 S CB 0.125 63.333 63.200 0.012 0.000 0.778 107 S HN 0.186 nan 8.310 nan 0.000 0.517 108 M N 0.659 120.352 119.600 0.155 0.000 2.492 108 M HA 0.360 4.839 4.480 -0.002 0.000 0.255 108 M C 1.525 178.110 176.300 0.475 0.000 1.139 108 M CA 0.182 55.660 55.300 0.296 0.000 1.096 108 M CB -0.662 32.088 32.600 0.249 0.000 1.360 108 M HN 0.266 nan 8.290 nan 0.000 0.480 109 I N 1.219 122.033 120.570 0.407 0.000 2.226 109 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 109 I C -0.474 175.927 176.117 0.473 0.000 1.100 109 I CA 1.453 63.042 61.300 0.481 0.000 1.374 109 I CB -2.495 35.799 38.000 0.490 0.000 1.057 109 I HN 0.080 nan 8.210 nan 0.000 0.413 110 P HA -0.094 nan 4.420 nan 0.000 0.218 110 P C 2.253 179.671 177.300 0.197 0.000 1.148 110 P CA 0.994 64.130 63.100 0.060 0.000 0.822 110 P CB 0.050 31.554 31.700 -0.327 0.000 0.784 111 V N -0.272 119.767 119.914 0.207 0.000 2.295 111 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 111 V C 2.413 178.641 176.094 0.223 0.000 1.049 111 V CA 1.740 64.184 62.300 0.241 0.000 1.024 111 V CB -1.294 30.720 31.823 0.319 0.000 0.648 111 V HN 0.067 nan 8.190 nan 0.000 0.447 112 L N -0.252 120.979 121.223 0.013 0.000 2.013 112 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 112 L C 2.160 178.902 176.870 -0.213 0.000 1.073 112 L CA 2.250 56.798 54.840 -0.486 0.000 0.753 112 L CB -0.744 40.430 42.059 -1.475 0.000 0.890 112 L HN 0.259 nan 8.230 nan 0.000 0.432 113 F N -0.401 119.565 119.950 0.027 0.000 2.259 113 F HA -0.007 4.519 4.527 -0.002 0.000 0.298 113 F C 2.437 178.315 175.800 0.131 0.000 1.088 113 F CA 1.054 59.119 58.000 0.108 0.000 1.358 113 F CB -0.742 38.397 39.000 0.232 0.000 1.040 113 F HN 0.208 nan 8.300 nan 0.000 0.505 114 A N -0.307 122.683 122.820 0.283 0.000 2.016 114 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 114 A C 1.822 179.482 177.584 0.127 0.000 1.162 114 A CA 1.499 53.647 52.037 0.184 0.000 0.662 114 A CB -0.386 18.692 19.000 0.129 0.000 0.812 114 A HN 0.287 nan 8.150 nan 0.000 0.450 115 N N -1.783 117.004 118.700 0.145 0.000 2.436 115 N HA 0.143 4.882 4.740 -0.002 0.000 0.178 115 N C -0.406 175.104 175.510 -0.000 0.000 1.026 115 N CA 0.460 53.559 53.050 0.083 0.000 0.880 115 N CB -0.132 38.434 38.487 0.132 0.000 1.061 115 N HN 0.452 nan 8.380 nan 0.000 0.434 116 Y N 1.243 121.501 120.300 -0.070 0.000 2.320 116 Y HA 0.358 4.907 4.550 -0.001 0.000 0.324 116 Y C 0.610 176.452 175.900 -0.096 0.000 1.190 116 Y CA -0.619 57.422 58.100 -0.099 0.000 1.215 116 Y CB 0.846 39.195 38.460 -0.185 0.000 1.221 116 Y HN -0.308 nan 8.280 nan 0.000 0.486 117 R N 3.502 124.032 120.500 0.051 0.000 2.351 117 R HA 0.295 4.634 4.340 -0.002 0.000 0.318 117 R C -0.713 175.588 176.300 0.003 0.000 1.055 117 R CA 0.327 56.438 56.100 0.017 0.000 0.968 117 R CB -0.001 30.301 30.300 0.002 0.000 0.974 117 R HN 0.639 nan 8.270 nan 0.000 0.439 118 I N 2.311 122.866 120.570 -0.024 0.000 2.953 118 I HA 0.226 4.395 4.170 -0.002 0.000 0.325 118 I C 0.523 176.619 176.117 -0.034 0.000 1.421 118 I CA -0.135 61.126 61.300 -0.064 0.000 0.845 118 I CB 1.563 39.488 38.000 -0.125 0.000 2.186 118 I HN 0.761 nan 8.210 nan 0.000 0.604 119 G N 2.204 110.989 108.800 -0.025 0.000 4.917 119 G HA2 0.257 4.216 3.960 -0.002 0.000 0.244 119 G HA3 0.257 4.216 3.960 -0.002 0.000 0.244 119 G C -0.827 174.059 174.900 -0.022 0.000 1.072 119 G CA -0.230 44.857 45.100 -0.022 0.000 0.850 119 G HN 0.440 nan 8.290 nan 0.000 0.559 120 D N -1.247 119.135 120.400 -0.030 0.000 2.756 120 D HA 0.177 4.817 4.640 -0.002 0.000 0.226 120 D C 0.257 176.534 176.300 -0.038 0.000 1.186 120 D CA -0.564 53.420 54.000 -0.026 0.000 0.845 120 D CB 1.658 42.447 40.800 -0.018 0.000 1.610 120 D HN 0.046 nan 8.370 nan 0.000 0.465 121 E N 1.075 121.255 120.200 -0.034 0.000 2.070 121 E HA -0.230 4.119 4.350 -0.002 0.000 0.197 121 E C 1.523 178.093 176.600 -0.051 0.000 1.004 121 E CA 1.462 57.837 56.400 -0.043 0.000 0.805 121 E CB 0.085 29.767 29.700 -0.031 0.000 0.744 121 E HN 0.456 nan 8.360 nan 0.000 0.451 122 K N 0.186 120.564 120.400 -0.036 0.000 2.001 122 K HA -0.159 4.160 4.320 -0.002 0.000 0.214 122 K C 2.409 178.979 176.600 -0.049 0.000 1.050 122 K CA 1.958 58.225 56.287 -0.034 0.000 0.934 122 K CB -0.352 32.137 32.500 -0.018 0.000 0.718 122 K HN 0.095 nan 8.250 nan 0.000 0.443 123 T N 1.443 115.966 114.554 -0.051 0.000 2.652 123 T HA -0.173 4.176 4.350 -0.002 0.000 0.267 123 T C 1.702 176.334 174.700 -0.115 0.000 1.039 123 T CA 1.505 63.561 62.100 -0.073 0.000 1.153 123 T CB -0.173 68.658 68.868 -0.062 0.000 0.863 123 T HN 0.254 nan 8.240 nan 0.000 0.428 124 K N 0.273 120.606 120.400 -0.113 0.000 2.089 124 K HA -0.122 4.197 4.320 -0.002 0.000 0.210 124 K C 2.138 178.625 176.600 -0.188 0.000 1.048 124 K CA 1.247 57.449 56.287 -0.143 0.000 0.926 124 K CB -0.266 32.158 32.500 -0.126 0.000 0.714 124 K HN 0.252 nan 8.250 nan 0.000 0.448 125 I N 1.613 122.072 120.570 -0.185 0.000 2.233 125 I HA -0.197 3.972 4.170 -0.002 0.000 0.243 125 I C 1.768 177.680 176.117 -0.343 0.000 1.093 125 I CA 1.243 62.365 61.300 -0.297 0.000 1.380 125 I CB -1.357 36.514 38.000 -0.214 0.000 1.067 125 I HN 0.144 nan 8.210 nan 0.000 0.413 126 N N 0.895 119.513 118.700 -0.137 0.000 2.104 126 N HA -0.141 4.598 4.740 -0.002 0.000 0.190 126 N C 2.018 177.467 175.510 -0.100 0.000 1.024 126 N CA 1.065 54.098 53.050 -0.027 0.000 0.853 126 N CB -0.512 37.964 38.487 -0.018 0.000 1.008 126 N HN 0.153 nan 8.380 nan 0.000 0.424 127 V N 0.362 120.166 119.914 -0.184 0.000 2.453 127 V HA -0.119 4.001 4.120 -0.002 0.000 0.247 127 V C 2.151 178.121 176.094 -0.207 0.000 1.048 127 V CA 1.309 63.467 62.300 -0.236 0.000 1.049 127 V CB -0.511 31.154 31.823 -0.265 0.000 0.672 127 V HN 0.264 nan 8.190 nan 0.000 0.457 128 S N -1.149 114.410 115.700 -0.235 0.000 2.370 128 S HA -0.216 4.253 4.470 -0.002 0.000 0.226 128 S C 1.810 176.308 174.600 -0.169 0.000 1.033 128 S CA 1.731 59.788 58.200 -0.238 0.000 1.011 128 S CB -0.462 62.557 63.200 -0.301 0.000 0.852 128 S HN 0.666 nan 8.310 nan 0.000 0.457 129 Y N 1.323 121.572 120.300 -0.086 0.000 2.181 129 Y HA -0.199 4.350 4.550 -0.002 0.000 0.288 129 Y C 2.707 178.555 175.900 -0.088 0.000 1.146 129 Y CA 0.628 58.688 58.100 -0.066 0.000 1.164 129 Y CB -0.315 38.112 38.460 -0.054 0.000 0.982 129 Y HN 0.310 nan 8.280 nan 0.000 0.515 130 A N -0.049 122.748 122.820 -0.038 0.000 1.897 130 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 130 A C 2.124 179.631 177.584 -0.129 0.000 1.181 130 A CA 1.096 53.012 52.037 -0.201 0.000 0.620 130 A CB -0.860 17.660 19.000 -0.799 0.000 0.821 130 A HN 0.451 nan 8.150 nan 0.000 0.443 131 L N -0.911 120.244 121.223 -0.114 0.000 2.201 131 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 131 L C 2.498 179.384 176.870 0.027 0.000 1.105 131 L CA 1.302 56.127 54.840 -0.025 0.000 0.775 131 L CB -0.389 41.625 42.059 -0.074 0.000 0.913 131 L HN 0.348 nan 8.230 nan 0.000 0.440 132 E N 0.092 120.312 120.200 0.034 0.000 2.208 132 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 132 E C 2.039 178.697 176.600 0.096 0.000 0.988 132 E CA 0.825 57.270 56.400 0.075 0.000 0.828 132 E CB 0.162 29.920 29.700 0.097 0.000 0.763 132 E HN 0.285 nan 8.360 nan 0.000 0.478 133 E N -0.275 119.985 120.200 0.100 0.000 2.170 133 E HA -0.007 4.342 4.350 -0.002 0.000 0.191 133 E C 2.196 178.873 176.600 0.128 0.000 0.981 133 E CA 0.332 56.800 56.400 0.114 0.000 0.830 133 E CB -0.061 29.716 29.700 0.129 0.000 0.775 133 E HN 0.372 nan 8.360 nan 0.000 0.470 134 I N 1.213 121.867 120.570 0.140 0.000 2.286 134 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 134 I C 2.374 178.563 176.117 0.119 0.000 1.115 134 I CA 1.081 62.473 61.300 0.153 0.000 1.392 134 I CB -0.244 37.863 38.000 0.178 0.000 1.065 134 I HN -0.008 nan 8.210 nan 0.000 0.418 135 A N 0.600 123.492 122.820 0.120 0.000 1.930 135 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 135 A C 2.278 179.948 177.584 0.144 0.000 1.175 135 A CA 1.357 53.481 52.037 0.145 0.000 0.627 135 A CB -0.285 18.827 19.000 0.187 0.000 0.815 135 A HN 0.314 nan 8.150 nan 0.000 0.443 136 K N -0.502 119.969 120.400 0.118 0.000 2.243 136 K HA 0.157 4.476 4.320 -0.002 0.000 0.201 136 K C 2.107 178.760 176.600 0.089 0.000 1.051 136 K CA 0.758 57.105 56.287 0.101 0.000 0.970 136 K CB -0.112 32.438 32.500 0.084 0.000 0.755 136 K HN 0.408 nan 8.250 nan 0.000 0.465 137 A N 1.264 124.138 122.820 0.090 0.000 1.970 137 A HA -0.066 4.253 4.320 -0.002 0.000 0.216 137 A C 0.749 178.373 177.584 0.067 0.000 1.170 137 A CA 0.919 53.002 52.037 0.077 0.000 0.645 137 A CB -0.111 18.939 19.000 0.084 0.000 0.816 137 A HN 0.360 nan 8.150 nan 0.000 0.447 138 N N -1.377 117.365 118.700 0.070 0.000 2.751 138 N HA 0.242 4.981 4.740 -0.002 0.000 0.238 138 N C -2.668 172.870 175.510 0.047 0.000 1.351 138 N CA -1.128 51.953 53.050 0.051 0.000 0.751 138 N CB 1.154 39.663 38.487 0.037 0.000 1.342 138 N HN -0.177 nan 8.380 nan 0.000 0.540 139 P HA -0.221 nan 4.420 nan 0.000 0.216 139 P C 1.493 178.791 177.300 -0.002 0.000 1.153 139 P CA 1.162 64.329 63.100 0.111 0.000 0.858 139 P CB 0.220 32.028 31.700 0.180 0.000 0.789 140 M N -1.265 118.344 119.600 0.016 0.000 2.086 140 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 140 M C 1.886 178.146 176.300 -0.066 0.000 1.067 140 M CA 1.756 57.046 55.300 -0.017 0.000 1.116 140 M CB -0.732 31.872 32.600 0.006 0.000 1.348 140 M HN -0.132 nan 8.290 nan 0.000 0.407 141 L N 0.555 121.754 121.223 -0.041 0.000 2.079 141 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 141 L C 2.320 179.142 176.870 -0.082 0.000 1.081 141 L CA 1.961 56.779 54.840 -0.037 0.000 0.752 141 L CB -0.677 41.382 42.059 0.001 0.000 0.896 141 L HN 0.473 nan 8.230 nan 0.000 0.433 142 M N -0.575 118.940 119.600 -0.142 0.000 2.132 142 M HA -0.065 4.414 4.480 -0.002 0.000 0.263 142 M C 2.173 178.211 176.300 -0.438 0.000 1.065 142 M CA 2.011 57.175 55.300 -0.226 0.000 1.122 142 M CB -0.492 31.985 32.600 -0.205 0.000 1.365 142 M HN 0.276 nan 8.290 nan 0.000 0.411 143 A N -1.325 121.080 122.820 -0.693 0.000 1.972 143 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 143 A C 2.294 179.772 177.584 -0.176 0.000 1.169 143 A CA 2.042 53.749 52.037 -0.550 0.000 0.635 143 A CB -1.240 17.559 19.000 -0.336 0.000 0.810 143 A HN 0.613 nan 8.150 nan 0.000 0.446 144 S N -0.531 115.087 115.700 -0.137 0.000 2.387 144 S HA -0.058 4.411 4.470 -0.002 0.000 0.226 144 S C 1.888 176.441 174.600 -0.079 0.000 1.026 144 S CA 1.214 59.370 58.200 -0.073 0.000 0.972 144 S CB -0.465 62.703 63.200 -0.054 0.000 0.814 144 S HN 0.491 nan 8.310 nan 0.000 0.477 145 I N 1.096 121.627 120.570 -0.065 0.000 2.353 145 I HA -0.088 4.081 4.170 -0.002 0.000 0.248 145 I C 2.270 178.352 176.117 -0.058 0.000 1.119 145 I CA 0.748 62.025 61.300 -0.038 0.000 1.417 145 I CB -0.295 37.747 38.000 0.070 0.000 1.078 145 I HN 0.194 nan 8.210 nan 0.000 0.421 146 V N 0.936 120.833 119.914 -0.029 0.000 2.332 146 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 146 V C 2.615 178.574 176.094 -0.224 0.000 1.055 146 V CA 2.057 64.341 62.300 -0.027 0.000 1.038 146 V CB -0.790 31.088 31.823 0.093 0.000 0.651 146 V HN 0.400 nan 8.190 nan 0.000 0.450 147 R N 0.521 120.902 120.500 -0.200 0.000 2.081 147 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 147 R C 1.955 178.103 176.300 -0.254 0.000 1.131 147 R CA 1.943 57.886 56.100 -0.261 0.000 0.960 147 R CB -0.583 29.684 30.300 -0.056 0.000 0.856 147 R HN 0.525 nan 8.270 nan 0.000 0.436 148 D N -0.395 119.864 120.400 -0.235 0.000 2.104 148 D HA -0.191 4.448 4.640 -0.002 0.000 0.194 148 D C 1.709 177.765 176.300 -0.407 0.000 0.994 148 D CA 1.473 55.282 54.000 -0.318 0.000 0.830 148 D CB -0.294 40.269 40.800 -0.396 0.000 0.959 148 D HN 0.241 nan 8.370 nan 0.000 0.452 149 F N 0.313 119.978 119.950 -0.475 0.000 2.163 149 F HA -0.068 4.458 4.527 -0.001 0.000 0.297 149 F C 2.467 178.062 175.800 -0.342 0.000 1.094 149 F CA 0.572 58.283 58.000 -0.483 0.000 1.290 149 F CB -0.262 38.243 39.000 -0.824 0.000 1.017 149 F HN -0.123 nan 8.300 nan 0.000 0.483 150 M N -0.523 118.928 119.600 -0.249 0.000 2.279 150 M HA -0.152 4.327 4.480 -0.002 0.000 0.264 150 M C 2.173 178.367 176.300 -0.177 0.000 1.062 150 M CA 1.111 56.223 55.300 -0.313 0.000 1.099 150 M CB -1.551 30.541 32.600 -0.847 0.000 1.394 150 M HN 0.009 nan 8.290 nan 0.000 0.426 151 S N 0.384 115.983 115.700 -0.169 0.000 2.419 151 S HA -0.024 4.445 4.470 -0.002 0.000 0.233 151 S C 1.829 176.382 174.600 -0.079 0.000 1.016 151 S CA 0.972 59.113 58.200 -0.099 0.000 0.974 151 S CB -0.244 62.891 63.200 -0.108 0.000 0.786 151 S HN 0.513 nan 8.310 nan 0.000 0.492 152 M N 0.640 120.184 119.600 -0.094 0.000 2.619 152 M HA 0.108 4.587 4.480 -0.002 0.000 0.251 152 M C 1.400 177.689 176.300 -0.017 0.000 1.106 152 M CA 0.618 55.881 55.300 -0.062 0.000 1.086 152 M CB -0.360 32.200 32.600 -0.065 0.000 1.465 152 M HN 0.273 nan 8.290 nan 0.000 0.506 153 L N -0.831 120.385 121.223 -0.011 0.000 2.141 153 L HA -0.142 4.197 4.340 -0.002 0.000 0.209 153 L C 2.321 179.204 176.870 0.020 0.000 1.094 153 L CA 0.965 55.814 54.840 0.014 0.000 0.763 153 L CB -0.473 41.599 42.059 0.022 0.000 0.908 153 L HN 0.265 nan 8.230 nan 0.000 0.437 154 S N -1.040 114.668 115.700 0.013 0.000 2.436 154 S HA -0.071 4.398 4.470 -0.002 0.000 0.228 154 S C 1.151 175.757 174.600 0.010 0.000 1.014 154 S CA 0.203 58.413 58.200 0.017 0.000 0.950 154 S CB -0.128 63.080 63.200 0.014 0.000 0.784 154 S HN 0.428 nan 8.310 nan 0.000 0.504 155 S N 2.108 117.809 115.700 0.001 0.000 2.537 155 S HA -0.108 4.361 4.470 -0.002 0.000 0.280 155 S C 1.387 175.991 174.600 0.006 0.000 1.335 155 S CA 0.300 58.499 58.200 -0.002 0.000 1.025 155 S CB 0.456 63.651 63.200 -0.008 0.000 0.836 155 S HN 0.594 nan 8.310 nan 0.000 0.523 156 K N 2.368 122.770 120.400 0.004 0.000 2.186 156 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 156 K C 0.643 177.248 176.600 0.009 0.000 1.052 156 K CA 0.627 56.919 56.287 0.007 0.000 0.965 156 K CB -0.398 32.105 32.500 0.005 0.000 0.746 156 K HN 0.579 nan 8.250 nan 0.000 0.457 157 N N 1.532 120.236 118.700 0.007 0.000 2.497 157 N HA -0.001 4.738 4.740 -0.002 0.000 0.271 157 N C 0.695 176.214 175.510 0.014 0.000 1.142 157 N CA -0.319 52.736 53.050 0.009 0.000 0.965 157 N CB 1.191 39.681 38.487 0.006 0.000 1.077 157 N HN 0.145 nan 8.380 nan 0.000 0.462 158 R N 2.040 122.550 120.500 0.015 0.000 2.103 158 R HA -0.155 4.185 4.340 -0.002 0.000 0.242 158 R C 0.810 177.125 176.300 0.025 0.000 1.142 158 R CA 1.489 57.600 56.100 0.019 0.000 0.960 158 R CB 0.012 30.323 30.300 0.017 0.000 0.858 158 R HN 0.696 nan 8.270 nan 0.000 0.439 159 E N 0.402 120.617 120.200 0.025 0.000 2.150 159 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 159 E C 1.504 178.130 176.600 0.044 0.000 0.985 159 E CA 1.064 57.484 56.400 0.034 0.000 0.814 159 E CB -0.116 29.602 29.700 0.030 0.000 0.752 159 E HN 0.423 nan 8.360 nan 0.000 0.466 160 D N 0.621 121.040 120.400 0.033 0.000 2.149 160 D HA -0.057 4.582 4.640 -0.002 0.000 0.201 160 D C 1.819 178.144 176.300 0.043 0.000 0.972 160 D CA 0.776 54.794 54.000 0.032 0.000 0.835 160 D CB -0.029 40.775 40.800 0.007 0.000 0.966 160 D HN 0.136 nan 8.370 nan 0.000 0.476 161 K N 0.283 120.705 120.400 0.036 0.000 2.057 161 K HA 0.011 4.330 4.320 -0.002 0.000 0.206 161 K C 2.219 178.851 176.600 0.053 0.000 1.050 161 K CA 0.550 56.861 56.287 0.041 0.000 0.935 161 K CB -0.069 32.450 32.500 0.032 0.000 0.715 161 K HN 0.123 nan 8.250 nan 0.000 0.439 162 L N 0.723 121.978 121.223 0.054 0.000 2.191 162 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 162 L C 2.253 179.178 176.870 0.093 0.000 1.103 162 L CA 1.040 55.916 54.840 0.060 0.000 0.769 162 L CB -0.703 41.387 42.059 0.052 0.000 0.908 162 L HN 0.246 nan 8.230 nan 0.000 0.438 163 T N 0.032 114.658 114.554 0.119 0.000 2.737 163 T HA -0.141 4.208 4.350 -0.002 0.000 0.265 163 T C 2.074 176.898 174.700 0.208 0.000 1.038 163 T CA 1.309 63.528 62.100 0.198 0.000 1.144 163 T CB -0.161 68.825 68.868 0.197 0.000 0.866 163 T HN 0.449 nan 8.240 nan 0.000 0.434 164 A N 1.235 124.159 122.820 0.173 0.000 1.908 164 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 164 A C 2.288 179.915 177.584 0.071 0.000 1.181 164 A CA 1.289 53.415 52.037 0.147 0.000 0.627 164 A CB -0.823 18.238 19.000 0.101 0.000 0.818 164 A HN 0.486 nan 8.150 nan 0.000 0.445 165 L N -0.602 120.655 121.223 0.057 0.000 2.072 165 L HA -0.160 4.179 4.340 -0.002 0.000 0.205 165 L C 2.271 179.137 176.870 -0.006 0.000 1.079 165 L CA 1.106 55.961 54.840 0.026 0.000 0.752 165 L CB -0.715 41.363 42.059 0.031 0.000 0.906 165 L HN 0.332 nan 8.230 nan 0.000 0.436 166 N N 0.254 118.980 118.700 0.043 0.000 2.104 166 N HA -0.237 4.503 4.740 -0.002 0.000 0.190 166 N C 1.680 177.169 175.510 -0.035 0.000 1.024 166 N CA 1.345 54.438 53.050 0.071 0.000 0.853 166 N CB -0.518 38.106 38.487 0.228 0.000 1.008 166 N HN 0.212 nan 8.380 nan 0.000 0.424 167 F N 1.578 121.244 119.950 -0.473 0.000 2.102 167 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 167 F C 2.076 177.510 175.800 -0.611 0.000 1.105 167 F CA 1.050 58.399 58.000 -1.084 0.000 1.239 167 F CB -0.319 37.663 39.000 -1.696 0.000 0.991 167 F HN -0.069 nan 8.300 nan 0.000 0.474 168 I N 0.201 120.557 120.570 -0.357 0.000 2.286 168 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 168 I C 2.121 178.049 176.117 -0.315 0.000 1.115 168 I CA 1.459 62.586 61.300 -0.288 0.000 1.392 168 I CB -0.547 37.420 38.000 -0.054 0.000 1.065 168 I HN 0.177 nan 8.210 nan 0.000 0.418 169 E N 0.629 120.619 120.200 -0.351 0.000 2.472 169 E HA -0.084 4.265 4.350 -0.002 0.000 0.200 169 E C 1.598 177.704 176.600 -0.823 0.000 1.046 169 E CA 0.667 56.663 56.400 -0.673 0.000 0.871 169 E CB 0.075 29.539 29.700 -0.393 0.000 0.806 169 E HN 0.469 nan 8.360 nan 0.000 0.533 170 A N 0.381 122.872 122.820 -0.547 0.000 2.423 170 A HA 0.159 4.478 4.320 -0.002 0.000 0.246 170 A C 0.716 178.067 177.584 -0.387 0.000 1.278 170 A CA -0.243 51.543 52.037 -0.417 0.000 0.903 170 A CB 0.138 19.018 19.000 -0.199 0.000 0.997 170 A HN 0.030 nan 8.150 nan 0.000 0.510 171 M N 0.090 119.481 119.600 -0.349 0.000 2.240 171 M HA 0.387 4.866 4.480 -0.002 0.000 0.333 171 M C 0.720 177.065 176.300 0.076 0.000 1.110 171 M CA 0.427 55.623 55.300 -0.173 0.000 1.173 171 M CB 0.621 33.165 32.600 -0.094 0.000 1.458 171 M HN 0.291 nan 8.290 nan 0.000 0.458 172 G N 0.815 109.644 108.800 0.048 0.000 3.022 172 G HA2 0.441 4.400 3.960 -0.002 0.000 0.284 172 G HA3 0.441 4.400 3.960 -0.002 0.000 0.284 172 G C 0.430 175.381 174.900 0.085 0.000 1.375 172 G CA -0.276 44.859 45.100 0.059 0.000 0.902 172 G HN 0.768 nan 8.290 nan 0.000 0.538 173 E N -0.438 119.786 120.200 0.041 0.000 2.118 173 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 173 E C 1.476 178.122 176.600 0.076 0.000 0.992 173 E CA 1.728 58.146 56.400 0.031 0.000 0.804 173 E CB -0.217 29.476 29.700 -0.011 0.000 0.741 173 E HN 0.428 nan 8.360 nan 0.000 0.458 174 N N 0.455 119.202 118.700 0.079 0.000 2.446 174 N HA -0.051 4.688 4.740 -0.002 0.000 0.179 174 N C 1.325 176.915 175.510 0.133 0.000 1.054 174 N CA 1.067 54.172 53.050 0.091 0.000 0.905 174 N CB 0.383 38.930 38.487 0.099 0.000 0.973 174 N HN 0.303 nan 8.380 nan 0.000 0.448 175 S N -0.898 114.900 115.700 0.164 0.000 2.556 175 S HA 0.088 4.557 4.470 -0.002 0.000 0.216 175 S C 1.451 176.143 174.600 0.154 0.000 0.970 175 S CA -0.558 57.803 58.200 0.269 0.000 0.912 175 S CB -0.451 62.876 63.200 0.210 0.000 0.790 175 S HN 0.294 nan 8.310 nan 0.000 0.504 176 F N 4.584 124.525 119.950 -0.014 0.000 2.126 176 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 176 F C 2.358 178.122 175.800 -0.060 0.000 1.096 176 F CA 1.909 59.892 58.000 -0.028 0.000 1.255 176 F CB -0.214 38.758 39.000 -0.047 0.000 0.997 176 F HN 0.177 nan 8.300 nan 0.000 0.479 177 K N -0.650 119.612 120.400 -0.230 0.000 2.360 177 K HA -0.221 4.098 4.320 -0.002 0.000 0.201 177 K C 1.566 177.906 176.600 -0.433 0.000 1.046 177 K CA 1.504 57.568 56.287 -0.371 0.000 0.945 177 K CB -1.252 31.066 32.500 -0.302 0.000 0.750 177 K HN 0.365 nan 8.250 nan 0.000 0.464 178 Y N 0.791 121.062 120.300 -0.049 0.000 2.420 178 Y HA -0.028 4.521 4.550 -0.001 0.000 0.292 178 Y C 2.420 178.385 175.900 0.108 0.000 1.119 178 Y CA 0.328 58.459 58.100 0.051 0.000 1.229 178 Y CB -0.243 38.274 38.460 0.096 0.000 1.026 178 Y HN -0.032 nan 8.280 nan 0.000 0.554 179 V N -0.232 119.716 119.914 0.057 0.000 2.992 179 V HA -0.116 4.003 4.120 -0.002 0.000 0.250 179 V C 1.818 177.896 176.094 -0.027 0.000 1.090 179 V CA 1.418 63.794 62.300 0.126 0.000 1.101 179 V CB -0.469 31.375 31.823 0.036 0.000 0.743 179 V HN 0.490 nan 8.190 nan 0.000 0.468 180 N N 0.836 119.285 118.700 -0.418 0.000 2.069 180 N HA -0.153 4.586 4.740 -0.002 0.000 0.196 180 N C -0.864 174.529 175.510 -0.194 0.000 1.024 180 N CA 1.982 54.777 53.050 -0.425 0.000 0.869 180 N CB -0.553 37.590 38.487 -0.574 0.000 1.035 180 N HN 0.439 nan 8.380 nan 0.000 0.434 181 P HA -0.070 nan 4.420 nan 0.000 0.231 181 P C -0.071 176.916 177.300 -0.521 0.000 1.158 181 P CA 0.999 63.876 63.100 -0.372 0.000 0.763 181 P CB -0.125 31.268 31.700 -0.512 0.000 0.805 182 F N -2.147 117.779 119.950 -0.039 0.000 2.678 182 F HA 0.143 4.669 4.527 -0.002 0.000 0.305 182 F C 2.115 177.913 175.800 -0.003 0.000 1.090 182 F CA -0.237 57.757 58.000 -0.009 0.000 1.272 182 F CB -0.495 38.509 39.000 0.006 0.000 1.060 182 F HN -0.248 nan 8.300 nan 0.000 0.576 183 L N 1.889 123.174 121.223 0.102 0.000 1.991 183 L HA -0.225 4.114 4.340 -0.002 0.000 0.221 183 L C -0.051 176.871 176.870 0.086 0.000 1.079 183 L CA 2.630 57.520 54.840 0.084 0.000 0.778 183 L CB -2.161 39.927 42.059 0.049 0.000 0.893 183 L HN 0.061 nan 8.230 nan 0.000 0.437 184 P HA -0.198 nan 4.420 nan 0.000 0.217 184 P C 1.492 178.846 177.300 0.091 0.000 1.151 184 P CA 1.600 64.740 63.100 0.068 0.000 0.849 184 P CB -0.328 31.396 31.700 0.040 0.000 0.787 185 R N -0.594 119.974 120.500 0.114 0.000 2.096 185 R HA -0.027 4.312 4.340 -0.002 0.000 0.235 185 R C 2.524 178.888 176.300 0.107 0.000 1.127 185 R CA 1.174 57.349 56.100 0.124 0.000 0.968 185 R CB -0.797 29.609 30.300 0.178 0.000 0.861 185 R HN 0.302 nan 8.270 nan 0.000 0.440 186 I N 0.404 121.039 120.570 0.107 0.000 2.400 186 I HA -0.164 4.006 4.170 -0.002 0.000 0.248 186 I C 2.255 178.412 176.117 0.066 0.000 1.109 186 I CA 0.951 62.301 61.300 0.083 0.000 1.425 186 I CB -0.115 37.937 38.000 0.086 0.000 1.094 186 I HN 0.048 nan 8.210 nan 0.000 0.425 187 I N 0.882 121.494 120.570 0.070 0.000 2.394 187 I HA -0.296 3.873 4.170 -0.002 0.000 0.251 187 I C 2.374 178.535 176.117 0.075 0.000 1.136 187 I CA 1.132 62.464 61.300 0.053 0.000 1.425 187 I CB -0.571 37.467 38.000 0.064 0.000 1.079 187 I HN 0.372 nan 8.210 nan 0.000 0.425 188 N N 1.459 120.233 118.700 0.122 0.000 2.247 188 N HA -0.204 4.535 4.740 -0.002 0.000 0.189 188 N C 1.795 177.396 175.510 0.152 0.000 1.009 188 N CA 1.166 54.328 53.050 0.187 0.000 0.872 188 N CB 0.032 38.596 38.487 0.128 0.000 0.980 188 N HN 0.377 nan 8.380 nan 0.000 0.436 189 L N 0.730 121.997 121.223 0.073 0.000 2.554 189 L HA 0.035 4.374 4.340 -0.002 0.000 0.226 189 L C 1.906 178.774 176.870 -0.004 0.000 1.137 189 L CA -0.036 54.831 54.840 0.045 0.000 0.863 189 L CB -0.043 42.038 42.059 0.037 0.000 0.985 189 L HN 0.209 nan 8.230 nan 0.000 0.451 190 L N -0.710 120.467 121.223 -0.076 0.000 2.456 190 L HA -0.140 4.199 4.340 -0.002 0.000 0.224 190 L C 1.746 178.440 176.870 -0.293 0.000 1.148 190 L CA 0.585 55.308 54.840 -0.196 0.000 0.825 190 L CB -0.425 41.464 42.059 -0.282 0.000 0.937 190 L HN 0.423 nan 8.230 nan 0.000 0.450 191 H N -1.367 117.714 119.070 0.018 0.000 2.520 191 H HA 0.153 4.708 4.556 -0.002 0.000 0.284 191 H C 0.136 175.473 175.328 0.015 0.000 1.037 191 H CA -0.244 55.813 56.048 0.015 0.000 1.168 191 H CB 0.133 29.905 29.762 0.015 0.000 1.497 191 H HN 0.225 nan 8.280 nan 0.000 0.547 192 D N 0.257 120.706 120.400 0.083 0.000 2.399 192 D HA -0.006 4.633 4.640 -0.002 0.000 0.241 192 D C 1.295 177.621 176.300 0.044 0.000 1.133 192 D CA 0.147 54.182 54.000 0.058 0.000 0.890 192 D CB 1.575 42.397 40.800 0.037 0.000 1.201 192 D HN 0.351 nan 8.370 nan 0.000 0.432 193 G N 2.168 110.992 108.800 0.039 0.000 2.712 193 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.212 193 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.212 193 G C 0.577 175.490 174.900 0.022 0.000 1.142 193 G CA 0.006 45.124 45.100 0.030 0.000 0.789 193 G HN 0.495 nan 8.290 nan 0.000 0.535 194 D N 0.813 121.226 120.400 0.021 0.000 2.380 194 D HA 0.067 4.706 4.640 -0.002 0.000 0.230 194 D C 1.755 178.063 176.300 0.013 0.000 1.154 194 D CA -0.506 53.504 54.000 0.016 0.000 0.859 194 D CB 0.805 41.614 40.800 0.016 0.000 1.045 194 D HN 0.499 nan 8.370 nan 0.000 0.495 195 E N 3.632 123.838 120.200 0.010 0.000 2.200 195 E HA -0.291 4.058 4.350 -0.002 0.000 0.211 195 E C 1.338 177.942 176.600 0.006 0.000 1.048 195 E CA 1.436 57.840 56.400 0.006 0.000 0.851 195 E CB -0.271 29.432 29.700 0.006 0.000 0.747 195 E HN 0.611 nan 8.360 nan 0.000 0.462 196 I N 0.814 121.389 120.570 0.008 0.000 2.439 196 I HA -0.181 3.988 4.170 -0.002 0.000 0.251 196 I C 2.357 178.481 176.117 0.011 0.000 1.139 196 I CA 0.591 61.896 61.300 0.009 0.000 1.438 196 I CB 0.027 38.034 38.000 0.011 0.000 1.085 196 I HN 0.062 nan 8.210 nan 0.000 0.427 197 V N 0.635 120.557 119.914 0.013 0.000 2.548 197 V HA -0.154 3.965 4.120 -0.002 0.000 0.249 197 V C 2.523 178.623 176.094 0.009 0.000 1.055 197 V CA 1.453 63.762 62.300 0.015 0.000 1.065 197 V CB -0.687 31.147 31.823 0.019 0.000 0.681 197 V HN 0.344 nan 8.190 nan 0.000 0.462 198 R N 0.373 120.875 120.500 0.003 0.000 2.073 198 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 198 R C 2.491 178.786 176.300 -0.008 0.000 1.134 198 R CA 1.557 57.652 56.100 -0.009 0.000 0.952 198 R CB -0.662 29.628 30.300 -0.016 0.000 0.850 198 R HN 0.515 nan 8.270 nan 0.000 0.433 199 A N 0.838 123.656 122.820 -0.003 0.000 1.877 199 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 199 A C 2.275 179.861 177.584 0.003 0.000 1.186 199 A CA 1.875 53.911 52.037 -0.001 0.000 0.620 199 A CB -0.492 18.509 19.000 0.001 0.000 0.822 199 A HN 0.254 nan 8.150 nan 0.000 0.443 200 S N -0.112 115.592 115.700 0.007 0.000 2.399 200 S HA -0.013 4.456 4.470 -0.002 0.000 0.231 200 S C 2.222 176.829 174.600 0.013 0.000 1.022 200 S CA 1.053 59.259 58.200 0.011 0.000 0.983 200 S CB -0.412 62.797 63.200 0.016 0.000 0.803 200 S HN 0.796 nan 8.310 nan 0.000 0.480 201 A N 1.129 123.956 122.820 0.011 0.000 1.933 201 A HA -0.025 4.294 4.320 -0.002 0.000 0.218 201 A C 2.318 179.909 177.584 0.012 0.000 1.175 201 A CA 1.317 53.362 52.037 0.013 0.000 0.628 201 A CB -0.816 18.188 19.000 0.006 0.000 0.814 201 A HN 0.339 nan 8.150 nan 0.000 0.444 202 V N -0.113 119.804 119.914 0.004 0.000 2.237 202 V HA -0.294 3.825 4.120 -0.002 0.000 0.245 202 V C 2.424 178.528 176.094 0.017 0.000 1.046 202 V CA 2.391 64.694 62.300 0.005 0.000 1.007 202 V CB -0.882 30.939 31.823 -0.003 0.000 0.638 202 V HN 0.655 nan 8.190 nan 0.000 0.445 203 E N 0.025 120.234 120.200 0.016 0.000 2.065 203 E HA -0.308 4.041 4.350 -0.002 0.000 0.201 203 E C 2.281 178.909 176.600 0.047 0.000 1.016 203 E CA 1.737 58.152 56.400 0.025 0.000 0.818 203 E CB -0.417 29.291 29.700 0.013 0.000 0.749 203 E HN 0.596 nan 8.360 nan 0.000 0.453 204 A N 0.656 123.499 122.820 0.038 0.000 1.902 204 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 204 A C 2.176 179.815 177.584 0.091 0.000 1.181 204 A CA 1.190 53.260 52.037 0.054 0.000 0.623 204 A CB -0.602 18.416 19.000 0.030 0.000 0.818 204 A HN 0.167 nan 8.150 nan 0.000 0.443 205 L N -0.727 120.535 121.223 0.064 0.000 2.093 205 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 205 L C 2.524 179.426 176.870 0.053 0.000 1.085 205 L CA 0.848 55.726 54.840 0.063 0.000 0.755 205 L CB -0.613 41.470 42.059 0.039 0.000 0.904 205 L HN 0.236 nan 8.230 nan 0.000 0.435 206 V N -0.314 119.626 119.914 0.043 0.000 2.252 206 V HA -0.387 3.732 4.120 -0.002 0.000 0.249 206 V C 2.593 178.699 176.094 0.020 0.000 1.056 206 V CA 2.275 64.590 62.300 0.026 0.000 1.022 206 V CB -0.861 30.976 31.823 0.023 0.000 0.641 206 V HN 0.570 nan 8.190 nan 0.000 0.445 207 H N -0.215 118.845 119.070 -0.017 0.000 2.387 207 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 207 H C 2.193 177.513 175.328 -0.014 0.000 1.099 207 H CA 1.916 57.948 56.048 -0.027 0.000 1.315 207 H CB -0.043 29.697 29.762 -0.038 0.000 1.380 207 H HN 0.361 nan 8.280 nan 0.000 0.513 208 L N 0.182 121.419 121.223 0.023 0.000 2.141 208 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 208 L C 3.086 179.914 176.870 -0.070 0.000 1.094 208 L CA 0.795 55.667 54.840 0.053 0.000 0.763 208 L CB -0.561 41.636 42.059 0.229 0.000 0.908 208 L HN 0.269 nan 8.230 nan 0.000 0.437 209 A N 0.318 123.099 122.820 -0.064 0.000 1.972 209 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 209 A C 2.400 179.884 177.584 -0.165 0.000 1.169 209 A CA 2.111 54.094 52.037 -0.090 0.000 0.635 209 A CB -0.907 18.064 19.000 -0.048 0.000 0.810 209 A HN 0.518 nan 8.150 nan 0.000 0.446 210 T N -1.750 112.682 114.554 -0.203 0.000 3.007 210 T HA 0.016 4.366 4.350 -0.002 0.000 0.270 210 T C 1.420 175.950 174.700 -0.284 0.000 1.107 210 T CA 1.386 63.350 62.100 -0.227 0.000 1.118 210 T CB -0.491 68.233 68.868 -0.240 0.000 0.889 210 T HN 0.361 nan 8.240 nan 0.000 0.506 211 L N 0.251 121.250 121.223 -0.374 0.000 2.567 211 L HA 0.408 4.747 4.340 -0.002 0.000 0.225 211 L C 0.942 177.444 176.870 -0.615 0.000 1.119 211 L CA -0.112 54.443 54.840 -0.474 0.000 0.871 211 L CB -0.204 41.537 42.059 -0.529 0.000 1.036 211 L HN 0.331 nan 8.230 nan 0.000 0.459 212 N N -0.331 118.063 118.700 -0.511 0.000 2.452 212 N HA 0.033 4.772 4.740 -0.002 0.000 0.277 212 N C -0.815 174.557 175.510 -0.229 0.000 1.078 212 N CA -0.168 52.612 53.050 -0.450 0.000 0.947 212 N CB 1.951 40.019 38.487 -0.699 0.000 1.655 212 N HN -0.154 nan 8.380 nan 0.000 0.490 213 D N 2.086 122.392 120.400 -0.157 0.000 2.137 213 D HA -0.072 4.567 4.640 -0.002 0.000 0.202 213 D C 1.691 177.950 176.300 -0.068 0.000 0.970 213 D CA 1.078 55.018 54.000 -0.100 0.000 0.837 213 D CB 0.462 41.215 40.800 -0.077 0.000 0.981 213 D HN 0.631 nan 8.370 nan 0.000 0.475 214 K N 0.650 121.018 120.400 -0.053 0.000 2.002 214 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 214 K C 2.014 178.610 176.600 -0.007 0.000 1.048 214 K CA 0.810 57.085 56.287 -0.020 0.000 0.930 214 K CB -0.271 32.229 32.500 0.000 0.000 0.714 214 K HN 0.068 nan 8.250 nan 0.000 0.438 215 L N 1.942 123.167 121.223 0.003 0.000 2.127 215 L HA -0.151 4.188 4.340 -0.002 0.000 0.211 215 L C 2.512 179.383 176.870 0.003 0.000 1.089 215 L CA 1.626 56.486 54.840 0.034 0.000 0.757 215 L CB -0.510 41.606 42.059 0.094 0.000 0.899 215 L HN 0.217 nan 8.230 nan 0.000 0.434 216 R N -0.422 120.058 120.500 -0.034 0.000 2.096 216 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 216 R C 2.172 178.458 176.300 -0.024 0.000 1.127 216 R CA 1.670 57.745 56.100 -0.040 0.000 0.968 216 R CB -0.090 30.172 30.300 -0.064 0.000 0.861 216 R HN 0.388 nan 8.270 nan 0.000 0.440 217 K N -0.314 120.074 120.400 -0.020 0.000 2.228 217 K HA -0.006 4.313 4.320 -0.002 0.000 0.202 217 K C 1.883 178.481 176.600 -0.004 0.000 1.051 217 K CA 0.757 57.037 56.287 -0.013 0.000 0.960 217 K CB 0.278 32.770 32.500 -0.013 0.000 0.743 217 K HN 0.042 nan 8.250 nan 0.000 0.458 218 V N 0.749 120.665 119.914 0.003 0.000 2.427 218 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 218 V C 2.110 178.210 176.094 0.011 0.000 1.051 218 V CA 1.353 63.660 62.300 0.012 0.000 1.048 218 V CB -0.086 31.750 31.823 0.022 0.000 0.666 218 V HN 0.068 nan 8.190 nan 0.000 0.456 219 V N -0.558 119.361 119.914 0.009 0.000 2.446 219 V HA -0.137 3.982 4.120 -0.002 0.000 0.244 219 V C 2.156 178.250 176.094 0.001 0.000 1.039 219 V CA 1.548 63.853 62.300 0.008 0.000 1.045 219 V CB -0.205 31.624 31.823 0.010 0.000 0.681 219 V HN 0.391 nan 8.190 nan 0.000 0.459 220 I N -0.042 120.526 120.570 -0.004 0.000 2.087 220 I HA -0.402 3.768 4.170 -0.002 0.000 0.240 220 I C 2.587 178.701 176.117 -0.004 0.000 1.054 220 I CA 2.113 63.409 61.300 -0.007 0.000 1.311 220 I CB -0.362 37.632 38.000 -0.011 0.000 1.024 220 I HN 0.239 nan 8.210 nan 0.000 0.402 221 K N 0.167 120.566 120.400 -0.002 0.000 2.032 221 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 221 K C 2.206 178.807 176.600 0.002 0.000 1.048 221 K CA 1.439 57.726 56.287 0.000 0.000 0.927 221 K CB -0.162 32.340 32.500 0.003 0.000 0.712 221 K HN -0.014 nan 8.250 nan 0.000 0.441 222 R N 0.855 121.357 120.500 0.004 0.000 2.083 222 R HA -0.076 4.263 4.340 -0.002 0.000 0.237 222 R C 1.901 178.199 176.300 -0.004 0.000 1.137 222 R CA 1.618 57.719 56.100 0.003 0.000 0.951 222 R CB -0.652 29.651 30.300 0.005 0.000 0.851 222 R HN 0.200 nan 8.270 nan 0.000 0.434 223 L N -0.148 121.072 121.223 -0.006 0.000 2.141 223 L HA -0.101 4.238 4.340 -0.002 0.000 0.209 223 L C 2.230 179.096 176.870 -0.007 0.000 1.094 223 L CA 1.413 56.248 54.840 -0.009 0.000 0.763 223 L CB -0.532 41.522 42.059 -0.008 0.000 0.908 223 L HN 0.294 nan 8.230 nan 0.000 0.437 224 E N 0.676 120.873 120.200 -0.005 0.000 2.012 224 E HA -0.267 4.082 4.350 -0.002 0.000 0.197 224 E C 2.004 178.602 176.600 -0.002 0.000 1.007 224 E CA 1.574 57.971 56.400 -0.003 0.000 0.816 224 E CB -0.156 29.543 29.700 -0.002 0.000 0.762 224 E HN 0.454 nan 8.360 nan 0.000 0.451 225 E N 0.335 120.535 120.200 0.000 0.000 2.236 225 E HA -0.211 4.138 4.350 -0.002 0.000 0.205 225 E C 0.279 176.881 176.600 0.002 0.000 1.028 225 E CA 0.332 56.734 56.400 0.003 0.000 0.827 225 E CB -0.133 29.572 29.700 0.007 0.000 0.735 225 E HN 0.056 nan 8.360 nan 0.000 0.470 226 L N 1.179 122.400 121.223 -0.004 0.000 2.349 226 L HA 0.179 4.518 4.340 -0.002 0.000 0.275 226 L C -0.379 176.488 176.870 -0.005 0.000 1.115 226 L CA 0.241 55.076 54.840 -0.009 0.000 0.820 226 L CB 0.896 42.942 42.059 -0.022 0.000 1.135 226 L HN -0.114 nan 8.230 nan 0.000 0.445 227 N N 1.944 120.643 118.700 -0.002 0.000 2.295 227 N HA 0.472 5.211 4.740 -0.002 0.000 0.293 227 N C -1.787 173.723 175.510 0.000 0.000 1.040 227 N CA -0.583 52.467 53.050 0.000 0.000 0.840 227 N CB 1.435 39.924 38.487 0.004 0.000 1.468 227 N HN 0.622 nan 8.380 nan 0.000 0.478 228 D N 0.384 120.783 120.400 -0.001 0.000 2.523 228 D HA 0.438 5.077 4.640 -0.002 0.000 0.236 228 D C 0.380 176.682 176.300 0.002 0.000 1.094 228 D CA -0.467 53.533 54.000 -0.000 0.000 0.942 228 D CB 1.969 42.766 40.800 -0.005 0.000 1.447 228 D HN 0.445 nan 8.370 nan 0.000 0.479 229 T N -0.573 113.984 114.554 0.004 0.000 2.896 229 T HA 0.015 4.364 4.350 -0.002 0.000 0.263 229 T C 0.950 175.652 174.700 0.003 0.000 1.050 229 T CA 0.457 62.559 62.100 0.005 0.000 1.140 229 T CB -0.058 68.814 68.868 0.007 0.000 0.877 229 T HN 0.224 nan 8.240 nan 0.000 0.457 230 S N 0.415 116.117 115.700 0.002 0.000 2.565 230 S HA 0.251 4.720 4.470 -0.002 0.000 0.276 230 S C 1.369 175.969 174.600 0.001 0.000 1.326 230 S CA -0.542 57.659 58.200 0.002 0.000 1.045 230 S CB 1.042 64.243 63.200 0.001 0.000 0.918 230 S HN 0.189 nan 8.310 nan 0.000 0.505 231 S N 3.731 119.431 115.700 0.001 0.000 2.388 231 S HA 0.012 4.481 4.470 -0.002 0.000 0.223 231 S C 1.758 176.358 174.600 -0.000 0.000 1.034 231 S CA 0.131 58.331 58.200 0.000 0.000 0.963 231 S CB -0.351 62.850 63.200 0.001 0.000 0.827 231 S HN 0.756 nan 8.310 nan 0.000 0.481 232 L N 1.876 123.099 121.223 0.000 0.000 2.189 232 L HA -0.078 4.261 4.340 -0.002 0.000 0.214 232 L C 1.783 178.653 176.870 -0.000 0.000 1.097 232 L CA 1.679 56.519 54.840 0.000 0.000 0.764 232 L CB -0.811 41.248 42.059 0.001 0.000 0.900 232 L HN 0.207 nan 8.230 nan 0.000 0.436 233 V N -0.117 119.796 119.914 -0.002 0.000 2.575 233 V HA -0.118 4.001 4.120 -0.002 0.000 0.242 233 V C 2.142 178.233 176.094 -0.005 0.000 1.045 233 V CA 1.325 63.623 62.300 -0.004 0.000 1.065 233 V CB -0.366 31.453 31.823 -0.006 0.000 0.717 233 V HN 0.397 nan 8.190 nan 0.000 0.467 234 N N 0.494 119.192 118.700 -0.004 0.000 2.166 234 N HA -0.204 4.535 4.740 -0.002 0.000 0.186 234 N C 1.729 177.237 175.510 -0.004 0.000 1.019 234 N CA 1.411 54.459 53.050 -0.004 0.000 0.856 234 N CB -0.224 38.262 38.487 -0.002 0.000 0.993 234 N HN 0.443 nan 8.380 nan 0.000 0.426 235 K N -0.005 120.394 120.400 -0.003 0.000 2.057 235 K HA -0.041 4.278 4.320 -0.002 0.000 0.207 235 K C 1.584 178.183 176.600 -0.003 0.000 1.049 235 K CA 1.448 57.733 56.287 -0.002 0.000 0.931 235 K CB -0.198 32.301 32.500 -0.002 0.000 0.714 235 K HN 0.039 nan 8.250 nan 0.000 0.440 236 T N 0.218 114.770 114.554 -0.003 0.000 2.788 236 T HA -0.090 4.259 4.350 -0.002 0.000 0.268 236 T C 1.763 176.461 174.700 -0.003 0.000 1.044 236 T CA 1.319 63.418 62.100 -0.002 0.000 1.139 236 T CB -0.069 68.798 68.868 -0.002 0.000 0.867 236 T HN 0.003 nan 8.240 nan 0.000 0.454 237 V N 1.233 121.144 119.914 -0.005 0.000 2.379 237 V HA -0.082 4.037 4.120 -0.002 0.000 0.245 237 V C 2.476 178.566 176.094 -0.006 0.000 1.044 237 V CA 1.493 63.789 62.300 -0.006 0.000 1.036 237 V CB -0.393 31.425 31.823 -0.009 0.000 0.664 237 V HN 0.407 nan 8.190 nan 0.000 0.453 238 K N 0.097 120.494 120.400 -0.005 0.000 2.062 238 K HA -0.156 4.163 4.320 -0.002 0.000 0.205 238 K C 2.080 178.677 176.600 -0.005 0.000 1.051 238 K CA 1.415 57.699 56.287 -0.005 0.000 0.941 238 K CB -0.101 32.397 32.500 -0.004 0.000 0.719 238 K HN 0.530 nan 8.250 nan 0.000 0.440 239 E N -0.539 119.659 120.200 -0.004 0.000 2.160 239 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 239 E C 1.868 178.465 176.600 -0.005 0.000 0.991 239 E CA 1.291 57.688 56.400 -0.005 0.000 0.810 239 E CB -0.075 29.623 29.700 -0.003 0.000 0.742 239 E HN 0.547 nan 8.360 nan 0.000 0.466 240 G N 0.736 109.534 108.800 -0.004 0.000 2.662 240 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.212 240 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.212 240 G C 1.564 176.460 174.900 -0.008 0.000 1.141 240 G CA -0.242 44.856 45.100 -0.005 0.000 0.797 240 G HN 0.074 nan 8.290 nan 0.000 0.531 241 I N 2.015 122.581 120.570 -0.008 0.000 2.226 241 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 241 I C 3.211 179.322 176.117 -0.011 0.000 1.100 241 I CA 1.599 62.894 61.300 -0.009 0.000 1.374 241 I CB 0.000 37.995 38.000 -0.008 0.000 1.057 241 I HN 0.347 nan 8.210 nan 0.000 0.413 242 S N 0.880 116.574 115.700 -0.010 0.000 2.348 242 S HA -0.205 4.264 4.470 -0.002 0.000 0.221 242 S C 2.131 176.723 174.600 -0.014 0.000 1.033 242 S CA 0.795 58.989 58.200 -0.011 0.000 1.010 242 S CB -0.556 62.638 63.200 -0.009 0.000 0.891 242 S HN 0.346 nan 8.310 nan 0.000 0.442 243 R N 1.087 121.579 120.500 -0.014 0.000 2.094 243 R HA -0.002 4.337 4.340 -0.002 0.000 0.239 243 R C 2.500 178.785 176.300 -0.025 0.000 1.137 243 R CA 1.851 57.939 56.100 -0.019 0.000 0.943 243 R CB -0.908 29.381 30.300 -0.018 0.000 0.850 243 R HN 0.448 nan 8.270 nan 0.000 0.433 244 L N 0.789 121.997 121.223 -0.026 0.000 2.083 244 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 244 L C 2.497 179.349 176.870 -0.030 0.000 1.083 244 L CA 1.109 55.930 54.840 -0.032 0.000 0.752 244 L CB -0.613 41.429 42.059 -0.029 0.000 0.899 244 L HN 0.245 nan 8.230 nan 0.000 0.433 245 L N -0.226 120.983 121.223 -0.023 0.000 2.012 245 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 245 L C 2.641 179.497 176.870 -0.023 0.000 1.073 245 L CA 1.247 56.075 54.840 -0.021 0.000 0.748 245 L CB -0.634 41.416 42.059 -0.016 0.000 0.891 245 L HN 0.270 nan 8.230 nan 0.000 0.431 246 L N -0.202 121.007 121.223 -0.023 0.000 2.113 246 L HA -0.252 4.087 4.340 -0.002 0.000 0.221 246 L C 1.385 178.237 176.870 -0.029 0.000 1.084 246 L CA 1.365 56.190 54.840 -0.024 0.000 0.787 246 L CB -1.066 40.979 42.059 -0.024 0.000 0.893 246 L HN 0.264 nan 8.230 nan 0.000 0.440 247 L N 0.000 121.202 121.223 -0.035 0.000 2.949 247 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 247 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 247 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 247 L HN 0.000 nan 8.230 nan 0.000 0.502