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 2vxh_1_B DATA FIRST_RESID 9 DATA SEQUENCE IERGTILTQP GVFGVFTMFK LRPDWNKVPA MERKGAAEEV KKLIEKHKDN DATA SEQUENCE VLVDLYLTRG LETNSDFFFR INAYDLAKAQ TFMREFRSTT IGKNADVFET DATA SEQUENCE LVGVTKPLNY ISKDKSPGLN AGLSSATYSG PAPRYVIVIP VKKNAEWWNM DATA SEQUENCE SPEERLKEME VHTTPTLAYL VNVKRKLYHS TGLDDTDFIT YFETDDLTAF DATA SEQUENCE NNLMLSLAQX XXXXXXXXXG SPTTLGTIHS PEDVIKALAD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.153 176.117 0.060 0.000 1.063 9 I CA 0.000 61.359 61.300 0.098 0.000 1.566 9 I CB 0.000 38.050 38.000 0.083 0.000 1.214 10 E N 5.880 126.124 120.200 0.074 0.000 2.145 10 E HA 0.328 4.678 4.350 0.000 0.000 0.270 10 E C 0.531 177.148 176.600 0.029 0.000 0.906 10 E CA -0.639 55.787 56.400 0.043 0.000 0.761 10 E CB 2.697 32.423 29.700 0.044 0.000 1.116 10 E HN 0.571 nan 8.360 nan 0.000 0.408 11 R N 2.884 123.388 120.500 0.006 0.000 2.112 11 R HA -0.198 4.142 4.340 0.000 0.000 0.242 11 R C 1.858 178.155 176.300 -0.004 0.000 1.137 11 R CA 2.394 58.487 56.100 -0.012 0.000 0.944 11 R CB -0.513 29.777 30.300 -0.017 0.000 0.857 11 R HN 0.635 nan 8.270 nan 0.000 0.435 12 G N -1.621 107.185 108.800 0.009 0.000 2.471 12 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 12 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 12 G C 1.151 176.064 174.900 0.022 0.000 1.125 12 G CA 1.142 46.251 45.100 0.015 0.000 0.775 12 G HN 0.403 nan 8.290 nan 0.000 0.548 13 T N 0.521 115.096 114.554 0.036 0.000 2.866 13 T HA 0.081 4.431 4.350 0.000 0.000 0.250 13 T C 2.254 176.994 174.700 0.066 0.000 1.033 13 T CA 0.447 62.583 62.100 0.060 0.000 1.145 13 T CB -0.084 68.834 68.868 0.084 0.000 0.866 13 T HN 0.182 nan 8.240 nan 0.000 0.434 14 I N 1.038 121.640 120.570 0.052 0.000 2.335 14 I HA -0.071 4.099 4.170 0.000 0.000 0.251 14 I C 1.516 177.574 176.117 -0.099 0.000 1.129 14 I CA 1.249 62.510 61.300 -0.065 0.000 1.402 14 I CB 0.002 37.881 38.000 -0.202 0.000 1.069 14 I HN 0.207 nan 8.210 nan 0.000 0.424 15 L N -0.391 120.797 121.223 -0.058 0.000 2.610 15 L HA -0.047 4.293 4.340 0.000 0.000 0.232 15 L C 1.558 178.400 176.870 -0.046 0.000 1.149 15 L CA 0.527 55.332 54.840 -0.058 0.000 0.872 15 L CB -0.324 41.711 42.059 -0.040 0.000 0.992 15 L HN 0.168 nan 8.230 nan 0.000 0.447 16 T N -1.487 113.052 114.554 -0.025 0.000 3.043 16 T HA 0.172 4.522 4.350 0.000 0.000 0.272 16 T C 0.494 175.191 174.700 -0.004 0.000 0.990 16 T CA -0.090 62.004 62.100 -0.010 0.000 0.897 16 T CB 0.322 69.196 68.868 0.011 0.000 1.111 16 T HN 0.208 nan 8.240 nan 0.000 0.529 17 Q N 2.395 122.192 119.800 -0.004 0.000 2.257 17 Q HA 0.428 4.768 4.340 0.000 0.000 0.262 17 Q C -2.608 173.382 176.000 -0.018 0.000 0.997 17 Q CA -2.299 53.517 55.803 0.020 0.000 0.873 17 Q CB 1.783 30.585 28.738 0.106 0.000 1.312 17 Q HN 0.180 nan 8.270 nan 0.000 0.450 18 P HA 0.072 nan 4.420 nan 0.000 0.276 18 P C 0.216 177.483 177.300 -0.056 0.000 1.252 18 P CA 0.234 63.305 63.100 -0.048 0.000 0.802 18 P CB 0.650 32.327 31.700 -0.039 0.000 1.035 19 G N -0.383 108.339 108.800 -0.130 0.000 2.143 19 G HA2 -0.166 3.794 3.960 0.000 0.000 0.248 19 G HA3 -0.166 3.794 3.960 0.000 0.000 0.248 19 G C -0.185 174.527 174.900 -0.314 0.000 0.991 19 G CA -0.069 44.909 45.100 -0.203 0.000 0.689 19 G HN 0.518 nan 8.290 nan 0.000 0.522 20 V N 0.880 120.620 119.914 -0.289 0.000 2.427 20 V HA 0.662 4.782 4.120 0.000 0.000 0.286 20 V C 0.350 176.275 176.094 -0.282 0.000 1.034 20 V CA -0.815 61.324 62.300 -0.268 0.000 0.893 20 V CB 1.096 32.795 31.823 -0.206 0.000 0.982 20 V HN 0.210 nan 8.190 nan 0.000 0.452 21 F N 2.485 122.465 119.950 0.050 0.000 2.396 21 F HA 0.632 5.159 4.527 0.000 0.000 0.343 21 F C 1.010 176.831 175.800 0.035 0.000 1.104 21 F CA -0.200 57.849 58.000 0.081 0.000 1.161 21 F CB 1.172 40.193 39.000 0.034 0.000 1.146 21 F HN 0.537 nan 8.300 nan 0.000 0.522 22 G N 1.966 110.865 108.800 0.165 0.000 2.417 22 G HA2 0.576 4.536 3.960 0.000 0.000 0.320 22 G HA3 0.576 4.536 3.960 0.000 0.000 0.320 22 G C -1.702 173.122 174.900 -0.126 0.000 1.204 22 G CA -0.622 44.326 45.100 -0.253 0.000 0.923 22 G HN 0.486 nan 8.290 nan 0.000 0.466 23 V N 2.747 122.525 119.914 -0.227 0.000 2.407 23 V HA 0.442 4.562 4.120 0.000 0.000 0.291 23 V C -0.955 175.051 176.094 -0.147 0.000 1.018 23 V CA -0.672 61.593 62.300 -0.059 0.000 0.842 23 V CB 0.849 32.664 31.823 -0.012 0.000 0.996 23 V HN 0.617 nan 8.190 nan 0.000 0.426 24 F N 2.300 122.262 119.950 0.020 0.000 2.411 24 F HA 0.632 5.159 4.527 0.000 0.000 0.352 24 F C 0.649 176.515 175.800 0.110 0.000 1.123 24 F CA -0.427 57.651 58.000 0.131 0.000 1.044 24 F CB 2.034 41.067 39.000 0.054 0.000 1.135 24 F HN 0.337 nan 8.300 nan 0.000 0.461 25 T N 4.361 119.131 114.554 0.361 0.000 2.840 25 T HA 0.464 4.814 4.350 0.000 0.000 0.287 25 T C -0.375 174.406 174.700 0.136 0.000 0.991 25 T CA -0.701 61.474 62.100 0.126 0.000 0.964 25 T CB 1.088 69.990 68.868 0.058 0.000 0.954 25 T HN 0.202 nan 8.240 nan 0.000 0.438 26 M N 3.677 123.241 119.600 -0.060 0.000 2.157 26 M HA 0.566 5.046 4.480 0.000 0.000 0.354 26 M C -0.943 175.191 176.300 -0.275 0.000 1.170 26 M CA -0.687 54.619 55.300 0.009 0.000 1.060 26 M CB -0.035 32.634 32.600 0.114 0.000 1.615 26 M HN 0.469 nan 8.290 nan 0.000 0.460 27 F N 1.514 121.305 119.950 -0.264 0.000 2.522 27 F HA 0.670 5.197 4.527 0.000 0.000 0.324 27 F C 0.024 175.597 175.800 -0.378 0.000 1.077 27 F CA -0.944 56.808 58.000 -0.413 0.000 0.944 27 F CB 1.715 40.148 39.000 -0.945 0.000 1.175 27 F HN 0.297 nan 8.300 nan 0.000 0.468 28 K N 2.932 123.353 120.400 0.034 0.000 2.323 28 K HA 0.552 4.872 4.320 0.000 0.000 0.259 28 K C -1.288 175.365 176.600 0.088 0.000 0.947 28 K CA -0.357 55.946 56.287 0.025 0.000 0.819 28 K CB 0.964 33.468 32.500 0.008 0.000 1.109 28 K HN 0.623 nan 8.250 nan 0.000 0.429 29 L N 4.793 126.070 121.223 0.089 0.000 2.499 29 L HA 0.208 4.548 4.340 0.000 0.000 0.273 29 L C 0.721 177.657 176.870 0.110 0.000 1.195 29 L CA 0.023 54.904 54.840 0.070 0.000 0.882 29 L CB 0.377 42.438 42.059 0.004 0.000 1.133 29 L HN 0.556 nan 8.230 nan 0.000 0.483 30 R N 4.502 125.080 120.500 0.131 0.000 2.641 30 R HA 0.093 4.433 4.340 0.000 0.000 0.269 30 R C -1.199 175.206 176.300 0.177 0.000 1.074 30 R CA -1.209 54.975 56.100 0.142 0.000 1.133 30 R CB 0.219 30.601 30.300 0.136 0.000 1.029 30 R HN 0.458 nan 8.270 nan 0.000 0.488 31 P HA -0.195 nan 4.420 nan 0.000 0.218 31 P C 0.030 177.415 177.300 0.142 0.000 1.148 31 P CA 1.409 64.586 63.100 0.129 0.000 0.822 31 P CB 0.065 31.817 31.700 0.088 0.000 0.784 32 D N -1.995 118.491 120.400 0.143 0.000 2.363 32 D HA -0.152 4.488 4.640 0.000 0.000 0.226 32 D C 1.884 178.294 176.300 0.182 0.000 1.020 32 D CA -0.116 53.960 54.000 0.127 0.000 0.892 32 D CB -1.430 39.426 40.800 0.093 0.000 0.900 32 D HN 0.373 nan 8.370 nan 0.000 0.531 33 W N 1.487 122.811 121.300 0.039 0.000 2.363 33 W HA -0.204 4.456 4.660 0.000 0.000 0.296 33 W C 0.676 177.210 176.519 0.025 0.000 1.212 33 W CA 0.936 58.303 57.345 0.037 0.000 1.260 33 W CB -0.128 29.367 29.460 0.058 0.000 1.131 33 W HN -0.051 nan 8.180 nan 0.000 0.530 34 N N 0.757 119.455 118.700 -0.003 0.000 2.272 34 N HA -0.160 4.580 4.740 0.000 0.000 0.185 34 N C 1.445 176.867 175.510 -0.146 0.000 1.014 34 N CA 1.511 54.487 53.050 -0.124 0.000 0.870 34 N CB -0.447 38.036 38.487 -0.005 0.000 0.975 34 N HN 0.238 nan 8.380 nan 0.000 0.433 35 K N -0.135 120.214 120.400 -0.086 0.000 2.426 35 K HA 0.142 4.462 4.320 0.000 0.000 0.193 35 K C -0.182 176.354 176.600 -0.108 0.000 1.028 35 K CA -0.027 56.216 56.287 -0.074 0.000 1.047 35 K CB 0.617 33.104 32.500 -0.021 0.000 0.821 35 K HN -0.038 nan 8.250 nan 0.000 0.513 36 V N 4.071 123.877 119.914 -0.180 0.000 2.585 36 V HA 0.017 4.137 4.120 0.000 0.000 0.296 36 V C -2.159 173.794 176.094 -0.235 0.000 1.035 36 V CA -1.397 60.779 62.300 -0.207 0.000 1.084 36 V CB 0.226 31.859 31.823 -0.317 0.000 0.953 36 V HN 0.090 nan 8.190 nan 0.000 0.483 37 P HA -0.020 nan 4.420 nan 0.000 0.263 37 P C 0.617 177.815 177.300 -0.170 0.000 1.175 37 P CA 0.472 63.494 63.100 -0.131 0.000 0.761 37 P CB 0.557 32.205 31.700 -0.086 0.000 0.794 38 A N 4.105 126.835 122.820 -0.150 0.000 1.978 38 A HA -0.212 4.108 4.320 0.000 0.000 0.220 38 A C 1.898 179.411 177.584 -0.118 0.000 1.170 38 A CA 1.591 53.537 52.037 -0.153 0.000 0.636 38 A CB -0.937 17.996 19.000 -0.111 0.000 0.810 38 A HN 0.474 nan 8.150 nan 0.000 0.448 39 M N -1.125 118.423 119.600 -0.087 0.000 2.288 39 M HA -0.056 4.424 4.480 0.000 0.000 0.266 39 M C 2.001 178.268 176.300 -0.056 0.000 1.072 39 M CA 1.332 56.596 55.300 -0.060 0.000 1.132 39 M CB -0.973 31.601 32.600 -0.044 0.000 1.386 39 M HN 0.662 nan 8.290 nan 0.000 0.432 40 E N 0.335 120.492 120.200 -0.072 0.000 2.077 40 E HA -0.189 4.161 4.350 0.000 0.000 0.193 40 E C 2.089 178.656 176.600 -0.055 0.000 0.989 40 E CA 1.102 57.468 56.400 -0.056 0.000 0.800 40 E CB 0.170 29.832 29.700 -0.064 0.000 0.746 40 E HN 0.391 nan 8.360 nan 0.000 0.452 41 R N 0.208 120.615 120.500 -0.156 0.000 2.081 41 R HA -0.065 4.275 4.340 0.000 0.000 0.235 41 R C 2.319 178.615 176.300 -0.007 0.000 1.131 41 R CA 1.236 57.226 56.100 -0.184 0.000 0.960 41 R CB 0.016 30.034 30.300 -0.469 0.000 0.856 41 R HN -0.008 nan 8.270 nan 0.000 0.436 42 K N -0.548 119.831 120.400 -0.034 0.000 2.365 42 K HA -0.009 4.311 4.320 0.000 0.000 0.199 42 K C 1.769 178.376 176.600 0.012 0.000 1.045 42 K CA 1.086 57.370 56.287 -0.005 0.000 0.962 42 K CB 0.219 32.705 32.500 -0.023 0.000 0.759 42 K HN 0.291 nan 8.250 nan 0.000 0.469 43 G N 0.551 109.359 108.800 0.014 0.000 2.880 43 G HA2 -0.016 3.944 3.960 0.000 0.000 0.209 43 G HA3 -0.016 3.944 3.960 0.000 0.000 0.209 43 G C 1.505 176.430 174.900 0.041 0.000 1.157 43 G CA 0.559 45.671 45.100 0.020 0.000 0.779 43 G HN 0.248 nan 8.290 nan 0.000 0.539 44 A N 1.315 124.182 122.820 0.077 0.000 1.933 44 A HA 0.240 4.560 4.320 0.000 0.000 0.218 44 A C 2.758 180.377 177.584 0.058 0.000 1.175 44 A CA 2.088 54.183 52.037 0.097 0.000 0.628 44 A CB -0.620 18.510 19.000 0.217 0.000 0.814 44 A HN 0.627 nan 8.150 nan 0.000 0.444 45 A N -0.371 122.476 122.820 0.046 0.000 1.877 45 A HA -0.145 4.175 4.320 0.000 0.000 0.216 45 A C 1.992 179.595 177.584 0.031 0.000 1.186 45 A CA 2.128 54.179 52.037 0.024 0.000 0.620 45 A CB -0.471 18.533 19.000 0.007 0.000 0.822 45 A HN 0.500 nan 8.150 nan 0.000 0.443 46 E N 0.131 120.348 120.200 0.028 0.000 2.077 46 E HA -0.189 4.161 4.350 0.000 0.000 0.193 46 E C 1.927 178.550 176.600 0.038 0.000 0.989 46 E CA 1.611 58.028 56.400 0.028 0.000 0.800 46 E CB -0.317 29.394 29.700 0.020 0.000 0.746 46 E HN 0.691 nan 8.360 nan 0.000 0.452 47 E N -0.554 119.668 120.200 0.036 0.000 2.070 47 E HA -0.185 4.165 4.350 0.000 0.000 0.197 47 E C 1.967 178.605 176.600 0.062 0.000 1.004 47 E CA 1.663 58.085 56.400 0.036 0.000 0.805 47 E CB 0.039 29.750 29.700 0.019 0.000 0.744 47 E HN 0.192 nan 8.360 nan 0.000 0.451 48 V N 1.172 121.139 119.914 0.088 0.000 2.358 48 V HA -0.236 3.885 4.120 0.000 0.000 0.246 48 V C 2.476 178.667 176.094 0.162 0.000 1.047 48 V CA 2.039 64.436 62.300 0.162 0.000 1.035 48 V CB -0.506 31.441 31.823 0.207 0.000 0.658 48 V HN 0.271 nan 8.190 nan 0.000 0.452 49 K N 0.403 120.866 120.400 0.105 0.000 2.063 49 K HA -0.238 4.082 4.320 0.000 0.000 0.208 49 K C 2.198 178.855 176.600 0.095 0.000 1.048 49 K CA 1.730 58.070 56.287 0.088 0.000 0.928 49 K CB -0.118 32.412 32.500 0.049 0.000 0.713 49 K HN 0.405 nan 8.250 nan 0.000 0.442 50 K N 0.375 120.824 120.400 0.082 0.000 2.097 50 K HA -0.139 4.181 4.320 0.000 0.000 0.205 50 K C 2.108 178.775 176.600 0.113 0.000 1.050 50 K CA 1.091 57.422 56.287 0.074 0.000 0.938 50 K CB -0.166 32.363 32.500 0.049 0.000 0.718 50 K HN 0.089 nan 8.250 nan 0.000 0.442 51 L N 1.558 122.871 121.223 0.150 0.000 2.046 51 L HA -0.147 4.193 4.340 0.000 0.000 0.208 51 L C 1.923 179.043 176.870 0.417 0.000 1.077 51 L CA 1.522 56.504 54.840 0.237 0.000 0.747 51 L CB -0.165 41.986 42.059 0.154 0.000 0.896 51 L HN 0.141 nan 8.230 nan 0.000 0.432 52 I N -0.689 120.106 120.570 0.374 0.000 2.226 52 I HA -0.287 3.883 4.170 0.000 0.000 0.245 52 I C 2.485 178.713 176.117 0.184 0.000 1.100 52 I CA 1.593 63.086 61.300 0.320 0.000 1.374 52 I CB -0.289 37.829 38.000 0.197 0.000 1.057 52 I HN 0.396 nan 8.210 nan 0.000 0.413 53 E N 1.587 121.865 120.200 0.131 0.000 2.072 53 E HA -0.283 4.067 4.350 0.000 0.000 0.191 53 E C 2.233 178.863 176.600 0.050 0.000 0.985 53 E CA 1.315 57.757 56.400 0.071 0.000 0.801 53 E CB -0.052 29.678 29.700 0.049 0.000 0.750 53 E HN 0.260 nan 8.360 nan 0.000 0.452 54 K N -0.472 119.958 120.400 0.049 0.000 2.152 54 K HA -0.209 4.111 4.320 0.000 0.000 0.206 54 K C 0.806 177.289 176.600 -0.195 0.000 1.048 54 K CA 1.770 58.014 56.287 -0.072 0.000 0.933 54 K CB -0.161 32.279 32.500 -0.100 0.000 0.721 54 K HN 0.324 nan 8.250 nan 0.000 0.447 55 H N -0.198 118.932 119.070 0.101 0.000 2.519 55 H HA 0.086 4.642 4.556 0.000 0.000 0.289 55 H C 1.155 176.495 175.328 0.019 0.000 1.040 55 H CA 0.160 56.258 56.048 0.084 0.000 1.165 55 H CB 0.568 30.436 29.762 0.175 0.000 1.462 55 H HN 0.331 nan 8.280 nan 0.000 0.555 56 K N -0.069 120.374 120.400 0.071 0.000 2.209 56 K HA -0.122 4.198 4.320 0.000 0.000 0.204 56 K C 0.313 176.933 176.600 0.033 0.000 1.048 56 K CA 1.767 58.075 56.287 0.035 0.000 0.940 56 K CB 0.259 32.772 32.500 0.021 0.000 0.729 56 K HN 0.136 nan 8.250 nan 0.000 0.451 57 D N 0.001 120.425 120.400 0.039 0.000 2.349 57 D HA 0.026 4.666 4.640 0.000 0.000 0.214 57 D C 0.719 177.063 176.300 0.074 0.000 1.063 57 D CA 0.177 54.205 54.000 0.047 0.000 0.847 57 D CB 0.267 41.086 40.800 0.031 0.000 0.933 57 D HN 0.280 nan 8.370 nan 0.000 0.513 58 N N 0.136 118.892 118.700 0.092 0.000 2.499 58 N HA 0.020 4.760 4.740 0.000 0.000 0.182 58 N C 0.725 176.283 175.510 0.080 0.000 1.034 58 N CA 0.513 53.636 53.050 0.120 0.000 0.882 58 N CB 1.253 39.867 38.487 0.212 0.000 1.125 58 N HN 0.117 nan 8.380 nan 0.000 0.436 59 V N -1.462 118.462 119.914 0.016 0.000 3.087 59 V HA 0.551 4.671 4.120 0.000 0.000 0.306 59 V C -0.995 175.007 176.094 -0.153 0.000 1.187 59 V CA -1.323 60.919 62.300 -0.097 0.000 0.999 59 V CB 2.316 34.009 31.823 -0.217 0.000 1.049 59 V HN -0.080 nan 8.190 nan 0.000 0.431 60 L N 3.252 124.368 121.223 -0.179 0.000 2.292 60 L HA 0.775 5.115 4.340 0.000 0.000 0.284 60 L C -0.398 176.306 176.870 -0.277 0.000 1.065 60 L CA 0.138 54.865 54.840 -0.190 0.000 0.806 60 L CB 1.433 43.403 42.059 -0.148 0.000 1.175 60 L HN 0.690 nan 8.230 nan 0.000 0.431 61 V N 4.492 124.237 119.914 -0.282 0.000 2.448 61 V HA 0.503 4.623 4.120 0.000 0.000 0.295 61 V C -0.765 175.209 176.094 -0.200 0.000 1.025 61 V CA -0.770 61.345 62.300 -0.308 0.000 0.859 61 V CB 1.561 33.142 31.823 -0.404 0.000 0.988 61 V HN 0.677 nan 8.190 nan 0.000 0.431 62 D N 3.848 124.128 120.400 -0.201 0.000 2.362 62 D HA 0.619 5.259 4.640 0.000 0.000 0.247 62 D C -1.039 174.923 176.300 -0.563 0.000 1.050 62 D CA -0.337 53.425 54.000 -0.398 0.000 0.839 62 D CB 3.021 43.584 40.800 -0.394 0.000 1.283 62 D HN 0.353 nan 8.370 nan 0.000 0.477 63 L N 2.845 123.581 121.223 -0.812 0.000 2.410 63 L HA 0.466 4.806 4.340 0.000 0.000 0.270 63 L C -1.933 174.396 176.870 -0.901 0.000 0.983 63 L CA -0.544 53.758 54.840 -0.897 0.000 0.822 63 L CB 1.331 42.919 42.059 -0.784 0.000 1.285 63 L HN 0.254 nan 8.230 nan 0.000 0.409 64 Y N 4.325 124.330 120.300 -0.492 0.000 2.499 64 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 64 Y C -0.756 175.065 175.900 -0.131 0.000 0.987 64 Y CA -1.020 56.867 58.100 -0.356 0.000 1.044 64 Y CB 1.920 39.967 38.460 -0.687 0.000 1.245 64 Y HN 0.534 nan 8.280 nan 0.000 0.461 65 L N 2.237 123.585 121.223 0.208 0.000 2.272 65 L HA 0.483 4.823 4.340 0.000 0.000 0.289 65 L C 0.673 177.694 176.870 0.252 0.000 1.032 65 L CA 0.190 55.162 54.840 0.220 0.000 0.810 65 L CB 1.085 43.262 42.059 0.196 0.000 1.205 65 L HN 0.891 nan 8.230 nan 0.000 0.422 66 T N 0.703 115.412 114.554 0.257 0.000 2.971 66 T HA 0.187 4.537 4.350 0.000 0.000 0.252 66 T C 0.986 175.775 174.700 0.148 0.000 1.022 66 T CA -0.252 61.978 62.100 0.217 0.000 0.980 66 T CB -0.156 68.851 68.868 0.232 0.000 1.044 66 T HN 0.508 nan 8.240 nan 0.000 0.501 67 R N 1.256 121.846 120.500 0.149 0.000 2.538 67 R HA 0.352 4.692 4.340 0.000 0.000 0.282 67 R C 1.490 177.846 176.300 0.094 0.000 1.009 67 R CA 1.535 57.702 56.100 0.112 0.000 1.063 67 R CB -0.448 29.925 30.300 0.123 0.000 0.945 67 R HN 0.518 nan 8.270 nan 0.000 0.414 68 G N 3.062 111.905 108.800 0.071 0.000 2.225 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 68 G C 0.446 175.380 174.900 0.056 0.000 0.988 68 G CA 0.336 45.473 45.100 0.062 0.000 0.625 68 G HN 0.562 nan 8.290 nan 0.000 0.527 69 L N -0.550 120.710 121.223 0.060 0.000 2.840 69 L HA 0.412 4.752 4.340 0.000 0.000 0.249 69 L C 0.186 177.069 176.870 0.022 0.000 1.119 69 L CA 0.149 55.017 54.840 0.047 0.000 0.930 69 L CB 0.434 42.536 42.059 0.072 0.000 1.295 69 L HN 0.052 nan 8.230 nan 0.000 0.534 70 E N -0.408 119.801 120.200 0.015 0.000 2.272 70 E HA 0.273 4.623 4.350 0.000 0.000 0.269 70 E C 0.055 176.623 176.600 -0.054 0.000 0.877 70 E CA -0.181 56.203 56.400 -0.027 0.000 0.755 70 E CB 2.250 31.929 29.700 -0.035 0.000 1.192 70 E HN -0.179 nan 8.360 nan 0.000 0.422 71 T N 1.388 115.892 114.554 -0.084 0.000 2.777 71 T HA -0.087 4.264 4.350 0.000 0.000 0.266 71 T C 1.083 175.676 174.700 -0.178 0.000 1.040 71 T CA 1.392 63.433 62.100 -0.098 0.000 1.141 71 T CB -0.008 68.809 68.868 -0.085 0.000 0.868 71 T HN 0.413 nan 8.240 nan 0.000 0.444 72 N N 0.852 119.359 118.700 -0.322 0.000 2.280 72 N HA 0.128 4.868 4.740 0.000 0.000 0.192 72 N C -0.005 175.129 175.510 -0.626 0.000 1.109 72 N CA -0.189 52.480 53.050 -0.635 0.000 0.855 72 N CB 0.464 38.202 38.487 -1.249 0.000 0.974 72 N HN 0.301 nan 8.380 nan 0.000 0.482 73 S N -1.582 113.932 115.700 -0.310 0.000 2.579 73 S HA 0.355 4.825 4.470 0.000 0.000 0.272 73 S C -0.645 173.943 174.600 -0.020 0.000 1.141 73 S CA -0.875 57.234 58.200 -0.153 0.000 0.843 73 S CB 2.302 65.447 63.200 -0.091 0.000 1.122 73 S HN -0.152 nan 8.310 nan 0.000 0.468 74 D N -0.138 120.281 120.400 0.032 0.000 2.431 74 D HA 0.308 4.948 4.640 0.000 0.000 0.227 74 D C 0.038 176.535 176.300 0.329 0.000 1.030 74 D CA 0.957 55.060 54.000 0.173 0.000 0.897 74 D CB 0.497 41.436 40.800 0.231 0.000 1.058 74 D HN 0.604 nan 8.370 nan 0.000 0.500 75 F N 0.118 120.170 119.950 0.170 0.000 2.713 75 F HA 0.592 5.119 4.527 0.000 0.000 0.311 75 F C -1.703 174.309 175.800 0.354 0.000 1.141 75 F CA -1.829 56.264 58.000 0.156 0.000 0.939 75 F CB 0.901 39.878 39.000 -0.037 0.000 1.325 75 F HN -0.212 nan 8.300 nan 0.000 0.453 76 F N -0.020 120.088 119.950 0.264 0.000 2.631 76 F HA 0.838 5.365 4.527 0.000 0.000 0.308 76 F C -2.303 173.665 175.800 0.281 0.000 1.097 76 F CA -1.876 56.290 58.000 0.277 0.000 0.952 76 F CB 1.415 40.560 39.000 0.242 0.000 1.307 76 F HN 0.464 nan 8.300 nan 0.000 0.450 77 F N 2.224 122.422 119.950 0.413 0.000 2.425 77 F HA 0.609 5.136 4.527 0.000 0.000 0.331 77 F C 0.267 176.199 175.800 0.220 0.000 1.085 77 F CA -0.594 57.508 58.000 0.170 0.000 1.028 77 F CB 1.705 40.778 39.000 0.121 0.000 1.177 77 F HN 0.614 nan 8.300 nan 0.000 0.487 78 R N 4.221 124.861 120.500 0.233 0.000 2.393 78 R HA 0.518 4.858 4.340 0.000 0.000 0.315 78 R C -1.646 174.509 176.300 -0.242 0.000 0.952 78 R CA -0.544 55.418 56.100 -0.229 0.000 0.842 78 R CB 0.597 30.709 30.300 -0.315 0.000 1.163 78 R HN 0.510 nan 8.270 nan 0.000 0.450 79 I N 3.745 124.126 120.570 -0.315 0.000 2.354 79 I HA 0.303 4.473 4.170 0.000 0.000 0.292 79 I C -0.542 175.415 176.117 -0.267 0.000 0.989 79 I CA -0.950 60.186 61.300 -0.273 0.000 1.188 79 I CB 1.337 39.207 38.000 -0.217 0.000 1.342 79 I HN 0.623 nan 8.210 nan 0.000 0.457 80 N N 4.257 122.822 118.700 -0.225 0.000 2.399 80 N HA 0.801 5.541 4.740 0.000 0.000 0.295 80 N C -0.712 174.709 175.510 -0.148 0.000 1.048 80 N CA -0.401 52.553 53.050 -0.159 0.000 0.886 80 N CB 2.332 40.729 38.487 -0.150 0.000 1.185 80 N HN 0.811 nan 8.380 nan 0.000 0.487 81 A N 0.955 123.720 122.820 -0.091 0.000 2.589 81 A HA 0.349 4.669 4.320 0.000 0.000 0.296 81 A C -0.871 176.723 177.584 0.016 0.000 1.062 81 A CA -0.629 51.378 52.037 -0.050 0.000 0.686 81 A CB 0.336 19.357 19.000 0.034 0.000 1.282 81 A HN 0.725 nan 8.150 nan 0.000 0.404 82 Y N 0.418 120.808 120.300 0.150 0.000 2.314 82 Y HA 0.022 4.572 4.550 0.000 0.000 0.293 82 Y C 0.954 177.032 175.900 0.296 0.000 1.129 82 Y CA 1.639 59.849 58.100 0.182 0.000 1.201 82 Y CB 0.429 38.947 38.460 0.097 0.000 0.999 82 Y HN 0.631 nan 8.280 nan 0.000 0.541 83 D N -0.131 120.470 120.400 0.336 0.000 2.414 83 D HA 0.106 4.746 4.640 0.000 0.000 0.232 83 D C 0.728 177.049 176.300 0.036 0.000 1.070 83 D CA -0.322 53.788 54.000 0.184 0.000 0.839 83 D CB 1.501 42.379 40.800 0.130 0.000 1.079 83 D HN 0.054 nan 8.370 nan 0.000 0.521 84 L N 4.971 126.028 121.223 -0.278 0.000 2.042 84 L HA -0.068 4.272 4.340 0.000 0.000 0.210 84 L C 2.059 178.815 176.870 -0.191 0.000 1.076 84 L CA 2.381 56.968 54.840 -0.422 0.000 0.749 84 L CB -0.564 40.937 42.059 -0.930 0.000 0.893 84 L HN 0.549 nan 8.230 nan 0.000 0.432 85 A N -0.888 121.846 122.820 -0.145 0.000 1.978 85 A HA -0.247 4.073 4.320 0.000 0.000 0.220 85 A C 2.322 179.894 177.584 -0.020 0.000 1.170 85 A CA 1.975 53.969 52.037 -0.070 0.000 0.636 85 A CB -0.504 18.467 19.000 -0.047 0.000 0.810 85 A HN 0.538 nan 8.150 nan 0.000 0.448 86 K N -0.467 119.935 120.400 0.004 0.000 2.103 86 K HA 0.035 4.356 4.320 0.000 0.000 0.204 86 K C 2.311 178.927 176.600 0.027 0.000 1.052 86 K CA 0.914 57.228 56.287 0.045 0.000 0.945 86 K CB -0.269 32.278 32.500 0.078 0.000 0.722 86 K HN 0.436 nan 8.250 nan 0.000 0.443 87 A N 1.531 124.350 122.820 -0.002 0.000 1.902 87 A HA -0.259 4.061 4.320 0.000 0.000 0.217 87 A C 2.164 179.758 177.584 0.017 0.000 1.181 87 A CA 1.552 53.584 52.037 -0.008 0.000 0.623 87 A CB -0.555 18.428 19.000 -0.028 0.000 0.818 87 A HN 0.370 nan 8.150 nan 0.000 0.443 88 Q N -0.660 119.134 119.800 -0.010 0.000 2.061 88 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 88 Q C 2.031 178.027 176.000 -0.007 0.000 0.984 88 Q CA 2.373 58.171 55.803 -0.009 0.000 0.846 88 Q CB -0.388 28.333 28.738 -0.028 0.000 0.902 88 Q HN 0.587 nan 8.270 nan 0.000 0.421 89 T N 0.717 115.269 114.554 -0.005 0.000 2.684 89 T HA -0.179 4.171 4.350 0.000 0.000 0.267 89 T C 1.301 175.940 174.700 -0.102 0.000 1.036 89 T CA 1.413 63.504 62.100 -0.014 0.000 1.148 89 T CB -0.534 68.362 68.868 0.046 0.000 0.863 89 T HN 0.399 nan 8.240 nan 0.000 0.436 90 F N 1.683 121.445 119.950 -0.312 0.000 2.095 90 F HA -0.151 4.376 4.527 0.000 0.000 0.298 90 F C 2.158 177.804 175.800 -0.257 0.000 1.104 90 F CA 1.316 59.026 58.000 -0.484 0.000 1.232 90 F CB -0.312 38.395 39.000 -0.490 0.000 0.987 90 F HN -0.017 nan 8.300 nan 0.000 0.475 91 M N 0.106 119.643 119.600 -0.106 0.000 2.117 91 M HA -0.164 4.316 4.480 0.000 0.000 0.262 91 M C 2.311 178.579 176.300 -0.052 0.000 1.065 91 M CA 1.436 56.685 55.300 -0.085 0.000 1.114 91 M CB -1.390 31.250 32.600 0.066 0.000 1.361 91 M HN 0.176 nan 8.290 nan 0.000 0.408 92 R N 0.206 120.671 120.500 -0.060 0.000 2.080 92 R HA -0.169 4.171 4.340 0.000 0.000 0.236 92 R C 2.091 178.329 176.300 -0.103 0.000 1.137 92 R CA 1.662 57.735 56.100 -0.044 0.000 0.943 92 R CB -0.223 30.054 30.300 -0.038 0.000 0.846 92 R HN 0.520 nan 8.270 nan 0.000 0.431 93 E N -0.541 119.552 120.200 -0.177 0.000 2.106 93 E HA -0.200 4.150 4.350 0.000 0.000 0.192 93 E C 1.720 178.153 176.600 -0.279 0.000 0.984 93 E CA 0.975 57.256 56.400 -0.197 0.000 0.806 93 E CB -0.188 29.413 29.700 -0.165 0.000 0.750 93 E HN 0.250 nan 8.360 nan 0.000 0.458 94 F N 1.985 121.601 119.950 -0.556 0.000 2.161 94 F HA -0.163 4.364 4.527 0.000 0.000 0.300 94 F C 2.020 177.662 175.800 -0.265 0.000 1.089 94 F CA 1.349 59.039 58.000 -0.516 0.000 1.282 94 F CB 0.112 38.661 39.000 -0.752 0.000 1.010 94 F HN -0.196 nan 8.300 nan 0.000 0.485 95 R N -0.193 120.111 120.500 -0.327 0.000 2.237 95 R HA -0.023 4.317 4.340 0.000 0.000 0.219 95 R C 1.939 178.072 176.300 -0.279 0.000 1.080 95 R CA 1.027 56.958 56.100 -0.282 0.000 0.995 95 R CB -0.593 29.715 30.300 0.013 0.000 0.875 95 R HN 0.262 nan 8.270 nan 0.000 0.462 96 S N -0.217 115.328 115.700 -0.258 0.000 2.548 96 S HA 0.026 4.496 4.470 0.000 0.000 0.215 96 S C 0.765 175.244 174.600 -0.203 0.000 0.976 96 S CA 0.138 58.232 58.200 -0.176 0.000 0.908 96 S CB 0.456 63.584 63.200 -0.119 0.000 0.781 96 S HN 0.184 nan 8.310 nan 0.000 0.519 97 T N 1.830 116.182 114.554 -0.336 0.000 2.860 97 T HA 0.099 4.449 4.350 0.000 0.000 0.299 97 T C 1.552 176.114 174.700 -0.230 0.000 1.045 97 T CA 0.168 62.090 62.100 -0.297 0.000 1.071 97 T CB 0.938 69.533 68.868 -0.454 0.000 0.985 97 T HN 0.168 nan 8.240 nan 0.000 0.537 98 T N 3.013 117.504 114.554 -0.105 0.000 2.624 98 T HA -0.150 4.200 4.350 0.000 0.000 0.268 98 T C 1.910 176.625 174.700 0.025 0.000 1.041 98 T CA 1.398 63.503 62.100 0.009 0.000 1.159 98 T CB -0.323 68.599 68.868 0.091 0.000 0.863 98 T HN 0.562 nan 8.240 nan 0.000 0.434 99 I N 0.591 121.101 120.570 -0.099 0.000 2.353 99 I HA -0.054 4.116 4.170 0.000 0.000 0.248 99 I C 2.582 178.458 176.117 -0.403 0.000 1.119 99 I CA 1.183 62.265 61.300 -0.364 0.000 1.417 99 I CB -0.533 37.166 38.000 -0.501 0.000 1.078 99 I HN 0.347 nan 8.210 nan 0.000 0.421 100 G N 0.613 109.033 108.800 -0.634 0.000 2.442 100 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 100 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 100 G C 1.671 176.397 174.900 -0.290 0.000 1.141 100 G CA 0.699 45.339 45.100 -0.766 0.000 0.763 100 G HN 0.336 nan 8.290 nan 0.000 0.554 101 K N -0.066 120.218 120.400 -0.194 0.000 2.365 101 K HA 0.017 4.337 4.320 0.000 0.000 0.199 101 K C 1.026 177.637 176.600 0.018 0.000 1.045 101 K CA 0.744 56.997 56.287 -0.057 0.000 0.962 101 K CB 0.051 32.532 32.500 -0.032 0.000 0.759 101 K HN 0.263 nan 8.250 nan 0.000 0.469 102 N N -0.220 118.491 118.700 0.019 0.000 2.273 102 N HA 0.159 4.899 4.740 0.000 0.000 0.231 102 N C -1.305 174.237 175.510 0.053 0.000 1.134 102 N CA -0.217 52.894 53.050 0.101 0.000 0.856 102 N CB 1.547 40.219 38.487 0.309 0.000 1.068 102 N HN 0.035 nan 8.380 nan 0.000 0.510 103 A N 0.022 122.886 122.820 0.074 0.000 2.393 103 A HA 0.495 4.815 4.320 0.000 0.000 0.306 103 A C -1.314 176.432 177.584 0.270 0.000 1.050 103 A CA -0.802 51.341 52.037 0.176 0.000 0.724 103 A CB 1.287 20.435 19.000 0.247 0.000 1.248 103 A HN -0.009 nan 8.150 nan 0.000 0.424 104 D N 1.180 121.722 120.400 0.237 0.000 2.210 104 D HA 0.386 5.026 4.640 0.000 0.000 0.249 104 D C -0.023 176.388 176.300 0.184 0.000 1.062 104 D CA -0.026 54.091 54.000 0.195 0.000 0.891 104 D CB 1.825 42.702 40.800 0.128 0.000 1.186 104 D HN 0.197 nan 8.370 nan 0.000 0.432 105 V N 3.377 123.322 119.914 0.053 0.000 2.439 105 V HA -0.035 4.085 4.120 0.000 0.000 0.271 105 V C 1.023 177.071 176.094 -0.077 0.000 1.040 105 V CA -0.111 62.060 62.300 -0.214 0.000 1.002 105 V CB 0.423 32.106 31.823 -0.234 0.000 1.000 105 V HN 0.490 nan 8.190 nan 0.000 0.477 106 F N 3.597 123.409 119.950 -0.230 0.000 2.317 106 F HA 0.265 4.792 4.527 0.000 0.000 0.293 106 F C 0.982 176.697 175.800 -0.142 0.000 1.085 106 F CA 0.864 58.779 58.000 -0.143 0.000 1.390 106 F CB 0.476 39.404 39.000 -0.120 0.000 1.077 106 F HN 0.556 nan 8.300 nan 0.000 0.517 107 E N -0.468 119.548 120.200 -0.307 0.000 2.363 107 E HA 0.324 4.674 4.350 0.000 0.000 0.281 107 E C -1.666 174.811 176.600 -0.204 0.000 0.953 107 E CA -0.610 55.577 56.400 -0.355 0.000 0.778 107 E CB 1.898 31.383 29.700 -0.359 0.000 1.220 107 E HN -0.054 nan 8.360 nan 0.000 0.431 108 T N 3.789 118.249 114.554 -0.157 0.000 2.879 108 T HA 0.485 4.835 4.350 0.000 0.000 0.290 108 T C -0.777 173.902 174.700 -0.035 0.000 0.993 108 T CA -0.558 61.500 62.100 -0.070 0.000 0.975 108 T CB 0.508 69.336 68.868 -0.066 0.000 0.981 108 T HN 0.299 nan 8.240 nan 0.000 0.439 109 L N 2.867 124.114 121.223 0.040 0.000 2.362 109 L HA 0.793 5.133 4.340 0.000 0.000 0.275 109 L C -0.723 176.220 176.870 0.121 0.000 0.998 109 L CA -1.174 53.687 54.840 0.035 0.000 0.820 109 L CB 1.984 44.010 42.059 -0.055 0.000 1.270 109 L HN 0.334 nan 8.230 nan 0.000 0.415 110 V N 1.677 121.640 119.914 0.081 0.000 2.540 110 V HA 0.916 5.036 4.120 0.000 0.000 0.302 110 V C 0.268 176.448 176.094 0.143 0.000 1.035 110 V CA -0.335 62.035 62.300 0.116 0.000 0.873 110 V CB 1.634 33.503 31.823 0.077 0.000 0.992 110 V HN 0.915 nan 8.190 nan 0.000 0.428 111 G N 2.139 111.066 108.800 0.212 0.000 2.684 111 G HA2 0.672 4.632 3.960 0.000 0.000 0.290 111 G HA3 0.672 4.632 3.960 0.000 0.000 0.290 111 G C -2.032 173.097 174.900 0.382 0.000 1.425 111 G CA -0.644 44.623 45.100 0.277 0.000 0.822 111 G HN 0.669 nan 8.290 nan 0.000 0.482 112 V N -0.427 119.686 119.914 0.332 0.000 2.789 112 V HA 0.735 4.855 4.120 0.000 0.000 0.311 112 V C 0.142 176.334 176.094 0.165 0.000 1.073 112 V CA -0.454 61.912 62.300 0.110 0.000 0.921 112 V CB 2.222 33.922 31.823 -0.206 0.000 1.009 112 V HN 0.876 nan 8.190 nan 0.000 0.426 113 T N 6.236 120.794 114.554 0.006 0.000 2.919 113 T HA 0.427 4.777 4.350 0.000 0.000 0.302 113 T C -0.437 174.220 174.700 -0.071 0.000 1.031 113 T CA 0.057 62.123 62.100 -0.057 0.000 1.127 113 T CB 0.271 69.040 68.868 -0.164 0.000 0.952 113 T HN 0.704 nan 8.240 nan 0.000 0.540 114 K N 2.877 123.249 120.400 -0.046 0.000 2.512 114 K HA 0.503 4.823 4.320 0.000 0.000 0.263 114 K C -2.602 173.953 176.600 -0.075 0.000 0.966 114 K CA -1.866 54.330 56.287 -0.152 0.000 0.851 114 K CB 1.419 33.651 32.500 -0.446 0.000 1.395 114 K HN 0.318 nan 8.250 nan 0.000 0.440 115 P HA 0.079 nan 4.420 nan 0.000 0.271 115 P C -0.682 176.608 177.300 -0.017 0.000 1.233 115 P CA -0.375 62.704 63.100 -0.036 0.000 0.789 115 P CB 0.390 32.065 31.700 -0.041 0.000 0.951 116 L N 2.203 123.435 121.223 0.015 0.000 2.559 116 L HA -0.011 4.329 4.340 0.000 0.000 0.274 116 L C 1.720 178.586 176.870 -0.006 0.000 1.205 116 L CA 0.428 55.293 54.840 0.042 0.000 0.907 116 L CB -0.168 41.927 42.059 0.059 0.000 1.153 116 L HN 0.463 nan 8.230 nan 0.000 0.490 117 N N 1.408 120.089 118.700 -0.031 0.000 2.402 117 N HA -0.038 4.702 4.740 0.000 0.000 0.174 117 N C 0.789 176.091 175.510 -0.347 0.000 1.027 117 N CA 0.941 53.845 53.050 -0.243 0.000 0.891 117 N CB 0.476 38.722 38.487 -0.401 0.000 1.016 117 N HN 0.554 nan 8.380 nan 0.000 0.439 118 Y N 0.085 120.439 120.300 0.090 0.000 2.886 118 Y HA 0.329 4.879 4.550 0.000 0.000 0.244 118 Y C 0.921 176.859 175.900 0.063 0.000 1.017 118 Y CA -0.158 57.989 58.100 0.079 0.000 1.389 118 Y CB 0.260 38.777 38.460 0.094 0.000 1.477 118 Y HN -0.137 nan 8.280 nan 0.000 0.466 119 I N 2.419 123.135 120.570 0.243 0.000 3.078 119 I HA 0.115 4.285 4.170 0.000 0.000 0.296 119 I C 0.458 176.637 176.117 0.105 0.000 1.195 119 I CA -0.121 61.272 61.300 0.155 0.000 1.542 119 I CB -2.100 35.986 38.000 0.144 0.000 1.414 119 I HN 0.104 nan 8.210 nan 0.000 0.598 120 S N 0.529 116.280 115.700 0.086 0.000 2.693 120 S HA 0.337 4.807 4.470 0.000 0.000 0.276 120 S C 1.220 175.849 174.600 0.048 0.000 1.192 120 S CA -0.681 57.553 58.200 0.055 0.000 0.994 120 S CB 2.314 65.535 63.200 0.035 0.000 1.012 120 S HN 0.391 nan 8.310 nan 0.000 0.550 121 K N 0.375 120.797 120.400 0.037 0.000 2.044 121 K HA -0.207 4.113 4.320 0.000 0.000 0.210 121 K C 1.154 177.771 176.600 0.029 0.000 1.049 121 K CA 2.156 58.462 56.287 0.031 0.000 0.927 121 K CB -0.488 32.027 32.500 0.025 0.000 0.713 121 K HN 0.685 nan 8.250 nan 0.000 0.443 122 D N 0.093 120.509 120.400 0.026 0.000 2.097 122 D HA -0.109 4.531 4.640 0.000 0.000 0.195 122 D C 1.668 177.986 176.300 0.029 0.000 0.989 122 D CA 1.431 55.444 54.000 0.023 0.000 0.827 122 D CB 0.169 40.978 40.800 0.016 0.000 0.966 122 D HN 0.215 nan 8.370 nan 0.000 0.456 123 K N -1.059 119.365 120.400 0.039 0.000 2.284 123 K HA 0.184 4.504 4.320 0.000 0.000 0.198 123 K C 0.388 177.025 176.600 0.060 0.000 1.048 123 K CA 0.317 56.635 56.287 0.052 0.000 0.987 123 K CB 0.663 33.203 32.500 0.067 0.000 0.800 123 K HN -0.154 nan 8.250 nan 0.000 0.486 124 S N 0.755 116.492 115.700 0.061 0.000 2.605 124 S HA 0.199 4.669 4.470 0.000 0.000 0.142 124 S C -2.329 172.301 174.600 0.051 0.000 1.452 124 S CA -1.171 57.065 58.200 0.061 0.000 1.240 124 S CB 0.598 63.847 63.200 0.082 0.000 1.538 124 S HN -0.068 nan 8.310 nan 0.000 0.394 125 P HA 0.003 nan 4.420 nan 0.000 0.217 125 P C 1.657 178.977 177.300 0.033 0.000 1.150 125 P CA 1.172 64.292 63.100 0.034 0.000 0.832 125 P CB -0.148 31.568 31.700 0.027 0.000 0.787 126 G N 0.848 109.666 108.800 0.031 0.000 2.453 126 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 126 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 126 G C 1.684 176.603 174.900 0.032 0.000 1.201 126 G CA 0.664 45.780 45.100 0.027 0.000 0.784 126 G HN 0.222 nan 8.290 nan 0.000 0.545 127 L N 0.717 121.964 121.223 0.039 0.000 2.141 127 L HA -0.066 4.274 4.340 0.000 0.000 0.209 127 L C 2.691 179.592 176.870 0.053 0.000 1.094 127 L CA 0.872 55.740 54.840 0.046 0.000 0.763 127 L CB -0.403 41.689 42.059 0.055 0.000 0.908 127 L HN 0.296 nan 8.230 nan 0.000 0.437 128 N N 0.749 119.481 118.700 0.054 0.000 2.120 128 N HA -0.204 4.536 4.740 0.000 0.000 0.188 128 N C 1.856 177.393 175.510 0.045 0.000 1.024 128 N CA 1.522 54.604 53.050 0.054 0.000 0.852 128 N CB 0.162 38.679 38.487 0.051 0.000 1.003 128 N HN 0.329 nan 8.380 nan 0.000 0.424 129 A N 0.487 123.330 122.820 0.038 0.000 1.902 129 A HA 0.003 4.323 4.320 0.000 0.000 0.217 129 A C 2.359 179.963 177.584 0.033 0.000 1.181 129 A CA 1.828 53.885 52.037 0.032 0.000 0.623 129 A CB -1.289 17.727 19.000 0.026 0.000 0.818 129 A HN 0.473 nan 8.150 nan 0.000 0.443 130 G N -0.328 108.493 108.800 0.034 0.000 2.422 130 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 130 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 130 G C 1.460 176.386 174.900 0.044 0.000 1.146 130 G CA 1.163 46.283 45.100 0.034 0.000 0.769 130 G HN 0.429 nan 8.290 nan 0.000 0.547 131 L N 1.313 122.568 121.223 0.053 0.000 2.042 131 L HA -0.030 4.310 4.340 0.000 0.000 0.210 131 L C 2.877 179.784 176.870 0.061 0.000 1.076 131 L CA 2.315 57.194 54.840 0.065 0.000 0.749 131 L CB -0.422 41.680 42.059 0.071 0.000 0.893 131 L HN 0.199 nan 8.230 nan 0.000 0.432 132 S N -1.386 114.344 115.700 0.051 0.000 2.425 132 S HA -0.076 4.394 4.470 0.000 0.000 0.225 132 S C 1.914 176.540 174.600 0.044 0.000 1.024 132 S CA 0.939 59.167 58.200 0.047 0.000 0.951 132 S CB -0.329 62.895 63.200 0.040 0.000 0.796 132 S HN 0.694 nan 8.310 nan 0.000 0.498 133 S N 1.676 117.399 115.700 0.038 0.000 2.522 133 S HA 0.332 4.802 4.470 0.000 0.000 0.227 133 S C 0.753 175.374 174.600 0.035 0.000 0.986 133 S CA 0.130 58.349 58.200 0.032 0.000 0.929 133 S CB -0.291 62.923 63.200 0.024 0.000 0.769 133 S HN 0.444 nan 8.310 nan 0.000 0.529 134 A N 1.404 124.252 122.820 0.046 0.000 2.320 134 A HA 0.617 4.937 4.320 0.000 0.000 0.287 134 A C 0.090 177.718 177.584 0.074 0.000 1.181 134 A CA -0.269 51.800 52.037 0.054 0.000 0.831 134 A CB 0.571 19.609 19.000 0.064 0.000 1.102 134 A HN 0.303 nan 8.150 nan 0.000 0.513 135 T N 1.777 116.375 114.554 0.072 0.000 2.881 135 T HA 0.439 4.789 4.350 0.000 0.000 0.290 135 T C -0.910 173.860 174.700 0.116 0.000 1.000 135 T CA -0.371 61.788 62.100 0.100 0.000 0.978 135 T CB 0.414 69.326 68.868 0.074 0.000 0.997 135 T HN 0.553 nan 8.240 nan 0.000 0.443 136 Y N 3.796 124.131 120.300 0.058 0.000 2.721 136 Y HA 0.289 4.839 4.550 0.000 0.000 0.329 136 Y C 0.932 176.863 175.900 0.051 0.000 1.211 136 Y CA 0.810 58.949 58.100 0.065 0.000 1.512 136 Y CB 0.600 39.106 38.460 0.076 0.000 1.249 136 Y HN 0.672 nan 8.280 nan 0.000 0.549 137 S N 3.221 118.586 115.700 -0.559 0.000 2.780 137 S HA 0.261 4.731 4.470 0.000 0.000 0.248 137 S C 0.634 174.994 174.600 -0.401 0.000 1.036 137 S CA -0.019 57.983 58.200 -0.329 0.000 1.061 137 S CB 0.397 63.497 63.200 -0.166 0.000 1.037 137 S HN 0.966 nan 8.310 nan 0.000 0.584 138 G N 3.101 111.415 108.800 -0.810 0.000 2.535 138 G HA2 0.533 4.493 3.960 0.000 0.000 0.282 138 G HA3 0.533 4.493 3.960 0.000 0.000 0.282 138 G C -2.413 172.427 174.900 -0.100 0.000 1.350 138 G CA -1.124 43.732 45.100 -0.405 0.000 1.039 138 G HN 0.154 nan 8.290 nan 0.000 0.509 139 P HA 0.360 nan 4.420 nan 0.000 0.275 139 P C -0.144 177.282 177.300 0.211 0.000 1.266 139 P CA -0.199 62.961 63.100 0.099 0.000 0.793 139 P CB 0.473 32.213 31.700 0.066 0.000 1.074 140 A N 1.539 124.447 122.820 0.145 0.000 2.566 140 A HA 0.225 4.545 4.320 0.000 0.000 0.245 140 A C -1.914 175.721 177.584 0.086 0.000 1.056 140 A CA -0.573 51.533 52.037 0.115 0.000 0.757 140 A CB -1.728 17.299 19.000 0.045 0.000 0.979 140 A HN 0.378 nan 8.150 nan 0.000 0.508 141 P HA 0.196 nan 4.420 nan 0.000 0.268 141 P C 0.322 177.569 177.300 -0.088 0.000 1.205 141 P CA -0.021 63.104 63.100 0.042 0.000 0.771 141 P CB 0.580 32.276 31.700 -0.006 0.000 0.858 142 R N 1.176 121.546 120.500 -0.216 0.000 2.282 142 R HA 0.153 4.493 4.340 0.000 0.000 0.195 142 R C -0.090 175.795 176.300 -0.692 0.000 0.909 142 R CA 0.411 56.196 56.100 -0.526 0.000 1.039 142 R CB 0.157 30.021 30.300 -0.727 0.000 1.015 142 R HN 0.512 nan 8.270 nan 0.000 0.513 143 Y N -0.650 119.621 120.300 -0.047 0.000 2.446 143 Y HA 0.445 4.995 4.550 0.000 0.000 0.345 143 Y C -0.227 175.598 175.900 -0.124 0.000 0.984 143 Y CA -1.182 56.873 58.100 -0.075 0.000 1.058 143 Y CB 1.881 40.288 38.460 -0.087 0.000 1.220 143 Y HN -0.353 nan 8.280 nan 0.000 0.455 144 V N 5.114 125.035 119.914 0.011 0.000 2.628 144 V HA 0.637 4.757 4.120 0.000 0.000 0.306 144 V C -1.140 174.838 176.094 -0.194 0.000 1.045 144 V CA -0.761 61.432 62.300 -0.178 0.000 0.905 144 V CB 1.358 33.002 31.823 -0.299 0.000 0.997 144 V HN 0.621 nan 8.190 nan 0.000 0.436 145 I N 6.590 126.970 120.570 -0.317 0.000 2.498 145 I HA 0.513 4.683 4.170 0.000 0.000 0.290 145 I C -0.648 175.396 176.117 -0.123 0.000 1.032 145 I CA -0.625 60.524 61.300 -0.251 0.000 1.073 145 I CB 1.854 39.544 38.000 -0.517 0.000 1.251 145 I HN 0.285 nan 8.210 nan 0.000 0.426 146 V N 7.168 127.012 119.914 -0.117 0.000 2.487 146 V HA 0.544 4.664 4.120 0.000 0.000 0.298 146 V C -0.202 175.840 176.094 -0.087 0.000 1.028 146 V CA -0.438 61.786 62.300 -0.127 0.000 0.860 146 V CB 2.555 34.194 31.823 -0.307 0.000 0.991 146 V HN 0.478 nan 8.190 nan 0.000 0.427 147 I N 7.062 127.631 120.570 -0.002 0.000 2.468 147 I HA 0.385 4.555 4.170 0.000 0.000 0.284 147 I C -2.554 173.553 176.117 -0.017 0.000 1.038 147 I CA -1.837 59.473 61.300 0.017 0.000 1.083 147 I CB 2.684 40.756 38.000 0.119 0.000 1.223 147 I HN 0.412 nan 8.210 nan 0.000 0.443 148 P HA 0.214 nan 4.420 nan 0.000 0.275 148 P C -0.784 176.524 177.300 0.014 0.000 1.227 148 P CA -0.200 62.873 63.100 -0.045 0.000 0.781 148 P CB 1.791 33.444 31.700 -0.079 0.000 0.906 149 V N 3.358 123.316 119.914 0.074 0.000 2.577 149 V HA 0.364 4.484 4.120 0.000 0.000 0.303 149 V C 0.116 176.303 176.094 0.155 0.000 1.042 149 V CA -0.592 61.769 62.300 0.102 0.000 0.872 149 V CB 1.898 33.781 31.823 0.100 0.000 0.998 149 V HN 0.486 nan 8.190 nan 0.000 0.423 150 K N 4.418 124.873 120.400 0.092 0.000 2.307 150 K HA 0.520 4.840 4.320 0.000 0.000 0.263 150 K C -0.409 176.252 176.600 0.101 0.000 0.973 150 K CA -0.724 55.632 56.287 0.115 0.000 0.846 150 K CB 1.031 33.578 32.500 0.078 0.000 1.100 150 K HN 0.550 nan 8.250 nan 0.000 0.438 151 K N 2.427 122.922 120.400 0.159 0.000 2.118 151 K HA 0.139 4.459 4.320 0.000 0.000 0.264 151 K C 0.033 176.723 176.600 0.149 0.000 1.000 151 K CA -0.688 55.585 56.287 -0.025 0.000 0.929 151 K CB 0.899 33.133 32.500 -0.443 0.000 1.021 151 K HN 0.736 nan 8.250 nan 0.000 0.463 152 N N -0.318 118.422 118.700 0.066 0.000 2.448 152 N HA 0.190 4.930 4.740 0.000 0.000 0.274 152 N C 0.742 176.404 175.510 0.254 0.000 1.239 152 N CA -0.310 52.838 53.050 0.164 0.000 0.982 152 N CB 0.198 38.742 38.487 0.095 0.000 1.199 152 N HN 0.443 nan 8.380 nan 0.000 0.576 153 A N -0.244 122.731 122.820 0.259 0.000 1.940 153 A HA -0.224 4.096 4.320 0.000 0.000 0.219 153 A C 1.804 179.510 177.584 0.202 0.000 1.176 153 A CA 1.626 53.829 52.037 0.276 0.000 0.631 153 A CB -1.067 18.040 19.000 0.179 0.000 0.814 153 A HN 0.840 nan 8.150 nan 0.000 0.446 154 E N -1.199 119.081 120.200 0.134 0.000 2.070 154 E HA -0.237 4.113 4.350 0.000 0.000 0.197 154 E C 1.848 178.491 176.600 0.072 0.000 1.004 154 E CA 1.296 57.749 56.400 0.089 0.000 0.805 154 E CB -0.307 29.438 29.700 0.074 0.000 0.744 154 E HN 0.881 nan 8.360 nan 0.000 0.451 155 W N 0.506 121.709 121.300 -0.161 0.000 2.333 155 W HA -0.226 4.434 4.660 0.000 0.000 0.316 155 W C 1.244 177.603 176.519 -0.266 0.000 1.215 155 W CA 1.337 58.483 57.345 -0.331 0.000 1.278 155 W CB -0.519 28.564 29.460 -0.628 0.000 1.154 155 W HN 0.180 nan 8.180 nan 0.000 0.486 156 W N 0.609 121.984 121.300 0.124 0.000 2.467 156 W HA -0.086 4.574 4.660 0.000 0.000 0.275 156 W C 2.331 178.820 176.519 -0.050 0.000 1.239 156 W CA 0.803 58.161 57.345 0.022 0.000 1.266 156 W CB -0.947 28.591 29.460 0.130 0.000 1.112 156 W HN -0.060 nan 8.180 nan 0.000 0.576 157 N N 0.382 119.167 118.700 0.143 0.000 2.166 157 N HA -0.091 4.649 4.740 0.000 0.000 0.186 157 N C 0.848 176.345 175.510 -0.021 0.000 1.019 157 N CA 0.585 53.672 53.050 0.062 0.000 0.856 157 N CB -0.242 38.276 38.487 0.051 0.000 0.993 157 N HN 0.077 nan 8.380 nan 0.000 0.426 158 M N 1.491 121.021 119.600 -0.116 0.000 2.247 158 M HA -0.053 4.427 4.480 0.000 0.000 0.318 158 M C 0.868 177.075 176.300 -0.156 0.000 1.054 158 M CA 0.053 55.245 55.300 -0.180 0.000 1.117 158 M CB 0.478 32.869 32.600 -0.348 0.000 1.515 158 M HN 0.112 nan 8.290 nan 0.000 0.442 159 S N 2.344 117.976 115.700 -0.114 0.000 2.584 159 S HA 0.185 4.655 4.470 0.000 0.000 0.270 159 S C -2.035 172.513 174.600 -0.087 0.000 1.346 159 S CA -1.212 56.944 58.200 -0.072 0.000 1.018 159 S CB 0.374 63.547 63.200 -0.046 0.000 0.899 159 S HN 0.462 nan 8.310 nan 0.000 0.542 160 P HA -0.086 nan 4.420 nan 0.000 0.216 160 P C 1.032 178.355 177.300 0.039 0.000 1.150 160 P CA 1.308 64.429 63.100 0.035 0.000 0.837 160 P CB -0.029 31.699 31.700 0.047 0.000 0.786 161 E N -0.206 119.997 120.200 0.005 0.000 2.077 161 E HA -0.184 4.167 4.350 0.000 0.000 0.193 161 E C 1.976 178.556 176.600 -0.033 0.000 0.989 161 E CA 1.211 57.612 56.400 0.003 0.000 0.800 161 E CB -0.642 29.056 29.700 -0.003 0.000 0.746 161 E HN 0.398 nan 8.360 nan 0.000 0.452 162 E N 0.170 120.322 120.200 -0.079 0.000 2.106 162 E HA -0.095 4.255 4.350 0.000 0.000 0.192 162 E C 2.087 178.563 176.600 -0.205 0.000 0.984 162 E CA 0.704 57.031 56.400 -0.121 0.000 0.806 162 E CB 0.028 29.647 29.700 -0.134 0.000 0.750 162 E HN 0.124 nan 8.360 nan 0.000 0.458 163 R N 0.238 120.545 120.500 -0.322 0.000 2.092 163 R HA -0.108 4.232 4.340 0.000 0.000 0.231 163 R C 2.448 178.528 176.300 -0.366 0.000 1.119 163 R CA 0.751 56.511 56.100 -0.568 0.000 0.970 163 R CB -0.339 29.492 30.300 -0.782 0.000 0.864 163 R HN 0.130 nan 8.270 nan 0.000 0.440 164 L N 1.742 122.894 121.223 -0.118 0.000 2.046 164 L HA -0.177 4.163 4.340 0.000 0.000 0.208 164 L C 1.803 178.652 176.870 -0.035 0.000 1.077 164 L CA 1.880 56.721 54.840 0.001 0.000 0.747 164 L CB -0.253 41.905 42.059 0.165 0.000 0.896 164 L HN -0.049 nan 8.230 nan 0.000 0.432 165 K N -0.634 119.747 120.400 -0.032 0.000 2.057 165 K HA -0.150 4.170 4.320 0.000 0.000 0.207 165 K C 1.995 178.587 176.600 -0.012 0.000 1.049 165 K CA 1.468 57.746 56.287 -0.015 0.000 0.931 165 K CB -0.150 32.341 32.500 -0.015 0.000 0.714 165 K HN 0.386 nan 8.250 nan 0.000 0.440 166 E N 0.264 120.451 120.200 -0.021 0.000 2.110 166 E HA -0.160 4.190 4.350 0.000 0.000 0.193 166 E C 1.905 178.520 176.600 0.025 0.000 0.988 166 E CA 1.023 57.447 56.400 0.040 0.000 0.804 166 E CB -0.037 29.767 29.700 0.173 0.000 0.745 166 E HN 0.282 nan 8.360 nan 0.000 0.458 167 M N 0.468 120.033 119.600 -0.057 0.000 2.319 167 M HA -0.050 4.430 4.480 0.000 0.000 0.265 167 M C 1.795 178.120 176.300 0.041 0.000 1.068 167 M CA 1.057 56.307 55.300 -0.082 0.000 1.118 167 M CB -0.680 31.743 32.600 -0.294 0.000 1.395 167 M HN 0.087 nan 8.290 nan 0.000 0.435 168 E N -0.367 119.853 120.200 0.033 0.000 2.107 168 E HA -0.099 4.251 4.350 0.000 0.000 0.191 168 E C 2.136 178.763 176.600 0.045 0.000 0.982 168 E CA 0.868 57.298 56.400 0.049 0.000 0.809 168 E CB 0.071 29.794 29.700 0.038 0.000 0.756 168 E HN 0.218 nan 8.360 nan 0.000 0.459 169 V N 0.748 120.685 119.914 0.039 0.000 2.358 169 V HA -0.271 3.849 4.120 0.000 0.000 0.246 169 V C 2.219 178.334 176.094 0.035 0.000 1.047 169 V CA 2.215 64.531 62.300 0.028 0.000 1.035 169 V CB -0.558 31.277 31.823 0.020 0.000 0.658 169 V HN 0.342 nan 8.190 nan 0.000 0.452 170 H N 0.669 119.712 119.070 -0.046 0.000 2.319 170 H HA -0.172 4.384 4.556 0.000 0.000 0.299 170 H C 2.276 177.585 175.328 -0.032 0.000 1.092 170 H CA 2.450 58.461 56.048 -0.062 0.000 1.302 170 H CB -0.152 29.552 29.762 -0.097 0.000 1.373 170 H HN 0.397 nan 8.280 nan 0.000 0.497 171 T N -0.877 113.716 114.554 0.065 0.000 2.942 171 T HA -0.089 4.261 4.350 0.000 0.000 0.265 171 T C 1.922 176.618 174.700 -0.006 0.000 1.062 171 T CA 1.269 63.391 62.100 0.037 0.000 1.139 171 T CB -0.329 68.604 68.868 0.107 0.000 0.883 171 T HN 0.422 nan 8.240 nan 0.000 0.468 172 T N 2.760 117.312 114.554 -0.003 0.000 2.607 172 T HA -0.084 4.266 4.350 0.000 0.000 0.267 172 T C -0.289 174.404 174.700 -0.013 0.000 1.049 172 T CA 1.419 63.517 62.100 -0.003 0.000 1.162 172 T CB -1.156 67.711 68.868 -0.002 0.000 0.863 172 T HN 0.423 nan 8.240 nan 0.000 0.424 173 P HA 0.061 nan 4.420 nan 0.000 0.236 173 P C 1.261 178.596 177.300 0.059 0.000 1.177 173 P CA 1.009 64.108 63.100 -0.001 0.000 0.773 173 P CB -0.273 31.417 31.700 -0.016 0.000 0.878 174 T N -3.619 110.943 114.554 0.012 0.000 3.057 174 T HA 0.118 4.468 4.350 0.000 0.000 0.254 174 T C 1.936 176.720 174.700 0.140 0.000 1.094 174 T CA -0.014 62.138 62.100 0.088 0.000 1.088 174 T CB -0.949 67.853 68.868 -0.110 0.000 0.934 174 T HN -0.045 nan 8.240 nan 0.000 0.497 175 L N 1.214 122.475 121.223 0.064 0.000 2.043 175 L HA -0.097 4.243 4.340 0.000 0.000 0.212 175 L C 3.309 180.196 176.870 0.029 0.000 1.075 175 L CA 1.489 56.362 54.840 0.054 0.000 0.752 175 L CB -0.882 41.194 42.059 0.028 0.000 0.891 175 L HN 0.414 nan 8.230 nan 0.000 0.432 176 A N -0.573 122.219 122.820 -0.047 0.000 1.997 176 A HA -0.266 4.054 4.320 0.000 0.000 0.221 176 A C 1.882 179.323 177.584 -0.238 0.000 1.172 176 A CA 1.832 53.751 52.037 -0.197 0.000 0.645 176 A CB -0.874 17.901 19.000 -0.376 0.000 0.813 176 A HN 0.493 nan 8.150 nan 0.000 0.454 177 Y N -0.614 119.685 120.300 -0.002 0.000 2.546 177 Y HA 0.186 4.736 4.550 0.000 0.000 0.287 177 Y C 1.825 177.771 175.900 0.078 0.000 1.158 177 Y CA 0.276 58.389 58.100 0.021 0.000 1.307 177 Y CB -0.209 38.246 38.460 -0.008 0.000 1.036 177 Y HN 0.183 nan 8.280 nan 0.000 0.532 178 L N -0.359 120.980 121.223 0.194 0.000 2.362 178 L HA -0.157 4.183 4.340 0.000 0.000 0.219 178 L C 2.227 179.208 176.870 0.185 0.000 1.134 178 L CA 0.759 55.720 54.840 0.202 0.000 0.807 178 L CB -0.554 41.598 42.059 0.155 0.000 0.927 178 L HN 0.248 nan 8.230 nan 0.000 0.447 179 V N -1.663 118.304 119.914 0.088 0.000 2.626 179 V HA -0.118 4.002 4.120 0.000 0.000 0.252 179 V C 1.445 177.493 176.094 -0.077 0.000 1.067 179 V CA 1.839 64.137 62.300 -0.002 0.000 1.081 179 V CB -0.728 31.065 31.823 -0.050 0.000 0.686 179 V HN 0.737 nan 8.190 nan 0.000 0.468 180 N N -0.675 118.073 118.700 0.080 0.000 2.143 180 N HA 0.189 4.929 4.740 0.000 0.000 0.229 180 N C -0.423 175.331 175.510 0.406 0.000 1.294 180 N CA 0.059 53.173 53.050 0.108 0.000 0.883 180 N CB 0.868 39.380 38.487 0.042 0.000 1.148 180 N HN 0.397 nan 8.380 nan 0.000 0.511 181 V N 0.990 121.173 119.914 0.448 0.000 2.525 181 V HA 0.367 4.487 4.120 0.000 0.000 0.299 181 V C -0.361 175.962 176.094 0.381 0.000 1.034 181 V CA -0.939 61.613 62.300 0.420 0.000 0.863 181 V CB 2.042 34.093 31.823 0.380 0.000 0.999 181 V HN 0.019 nan 8.190 nan 0.000 0.423 182 K N 4.404 124.941 120.400 0.229 0.000 2.205 182 K HA 0.693 5.013 4.320 0.000 0.000 0.279 182 K C -0.146 176.580 176.600 0.210 0.000 1.027 182 K CA -0.628 55.734 56.287 0.124 0.000 0.932 182 K CB 1.319 33.763 32.500 -0.093 0.000 1.032 182 K HN 0.806 nan 8.250 nan 0.000 0.466 183 R N 0.992 121.595 120.500 0.172 0.000 2.750 183 R HA 0.521 4.861 4.340 0.000 0.000 0.281 183 R C -1.279 175.018 176.300 -0.005 0.000 0.972 183 R CA -1.168 54.963 56.100 0.052 0.000 0.912 183 R CB 1.745 32.163 30.300 0.197 0.000 1.187 183 R HN 0.399 nan 8.270 nan 0.000 0.464 184 K N 2.350 122.692 120.400 -0.096 0.000 2.553 184 K HA 0.340 4.660 4.320 0.000 0.000 0.250 184 K C -1.850 174.647 176.600 -0.171 0.000 0.953 184 K CA -0.934 55.303 56.287 -0.084 0.000 0.800 184 K CB 1.819 34.319 32.500 0.000 0.000 1.243 184 K HN 0.537 nan 8.250 nan 0.000 0.435 185 L N 5.011 126.095 121.223 -0.232 0.000 2.282 185 L HA 0.488 4.828 4.340 0.000 0.000 0.288 185 L C -1.721 174.958 176.870 -0.317 0.000 1.033 185 L CA -0.095 54.627 54.840 -0.196 0.000 0.807 185 L CB 0.559 42.532 42.059 -0.143 0.000 1.209 185 L HN 0.564 nan 8.230 nan 0.000 0.423 186 Y N 3.037 123.344 120.300 0.011 0.000 2.446 186 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 186 Y C -0.456 175.461 175.900 0.029 0.000 1.055 186 Y CA -0.544 57.613 58.100 0.095 0.000 1.101 186 Y CB 1.461 40.008 38.460 0.144 0.000 1.221 186 Y HN 0.560 nan 8.280 nan 0.000 0.460 187 H N -0.178 119.047 119.070 0.259 0.000 2.476 187 H HA 0.401 4.957 4.556 0.000 0.000 0.328 187 H C -0.048 175.315 175.328 0.058 0.000 1.073 187 H CA -0.400 55.731 56.048 0.137 0.000 1.229 187 H CB 1.751 31.582 29.762 0.115 0.000 1.432 187 H HN 0.643 nan 8.280 nan 0.000 0.477 188 S N 0.917 116.629 115.700 0.020 0.000 2.549 188 S HA 0.032 4.502 4.470 0.000 0.000 0.225 188 S C 0.268 174.844 174.600 -0.040 0.000 1.039 188 S CA -0.235 57.973 58.200 0.012 0.000 0.942 188 S CB 0.491 63.687 63.200 -0.008 0.000 0.881 188 S HN 0.643 nan 8.310 nan 0.000 0.503 189 T N 2.345 116.831 114.554 -0.114 0.000 2.866 189 T HA 0.352 4.702 4.350 0.000 0.000 0.293 189 T C 1.424 176.078 174.700 -0.077 0.000 1.005 189 T CA 1.108 63.131 62.100 -0.128 0.000 1.162 189 T CB 0.246 68.990 68.868 -0.208 0.000 0.968 189 T HN 0.553 nan 8.240 nan 0.000 0.530 190 G N 2.425 111.183 108.800 -0.070 0.000 2.284 190 G HA2 -0.268 3.692 3.960 0.000 0.000 0.247 190 G HA3 -0.268 3.692 3.960 0.000 0.000 0.247 190 G C 0.788 175.678 174.900 -0.018 0.000 1.012 190 G CA 0.313 45.386 45.100 -0.047 0.000 0.618 190 G HN 0.650 nan 8.290 nan 0.000 0.521 191 L N -0.477 120.747 121.223 0.001 0.000 2.463 191 L HA 0.425 4.765 4.340 0.000 0.000 0.219 191 L C 0.858 177.732 176.870 0.007 0.000 1.088 191 L CA 0.664 55.518 54.840 0.024 0.000 0.849 191 L CB 0.142 42.249 42.059 0.080 0.000 1.012 191 L HN 0.264 nan 8.230 nan 0.000 0.468 192 D N -1.752 118.643 120.400 -0.008 0.000 2.692 192 D HA 0.114 4.754 4.640 0.000 0.000 0.303 192 D C -1.024 175.256 176.300 -0.033 0.000 1.278 192 D CA -0.421 53.567 54.000 -0.019 0.000 0.852 192 D CB 1.511 42.303 40.800 -0.012 0.000 1.375 192 D HN -0.230 nan 8.370 nan 0.000 0.453 193 D N 0.264 120.641 120.400 -0.038 0.000 2.519 193 D HA 0.149 4.789 4.640 0.000 0.000 0.238 193 D C 0.019 176.300 176.300 -0.032 0.000 1.192 193 D CA 0.485 54.463 54.000 -0.037 0.000 0.835 193 D CB 0.338 41.112 40.800 -0.042 0.000 0.975 193 D HN 0.088 nan 8.370 nan 0.000 0.490 194 T N -1.319 113.213 114.554 -0.036 0.000 2.812 194 T HA 0.167 4.517 4.350 0.000 0.000 0.294 194 T C -0.112 174.548 174.700 -0.066 0.000 1.159 194 T CA -0.593 61.490 62.100 -0.028 0.000 1.008 194 T CB 1.944 70.796 68.868 -0.027 0.000 1.289 194 T HN -0.307 nan 8.240 nan 0.000 0.514 195 D N -0.120 120.227 120.400 -0.088 0.000 2.323 195 D HA 0.275 4.915 4.640 0.000 0.000 0.218 195 D C -0.202 175.644 176.300 -0.757 0.000 0.973 195 D CA 0.976 54.752 54.000 -0.374 0.000 0.890 195 D CB 0.444 41.079 40.800 -0.276 0.000 1.011 195 D HN 0.390 nan 8.370 nan 0.000 0.499 196 F N -0.232 119.732 119.950 0.023 0.000 2.613 196 F HA 0.467 4.994 4.527 0.000 0.000 0.310 196 F C -0.475 175.295 175.800 -0.050 0.000 1.085 196 F CA -1.034 56.944 58.000 -0.036 0.000 0.945 196 F CB 1.776 40.714 39.000 -0.103 0.000 1.298 196 F HN -0.394 nan 8.300 nan 0.000 0.455 197 I N 1.589 122.247 120.570 0.146 0.000 2.382 197 I HA 0.394 4.564 4.170 0.000 0.000 0.286 197 I C -0.341 175.806 176.117 0.049 0.000 1.002 197 I CA -0.598 60.693 61.300 -0.015 0.000 1.135 197 I CB 1.899 39.752 38.000 -0.245 0.000 1.288 197 I HN 0.651 nan 8.210 nan 0.000 0.448 198 T N 2.696 117.243 114.554 -0.011 0.000 2.829 198 T HA 0.517 4.867 4.350 0.000 0.000 0.282 198 T C -0.939 173.651 174.700 -0.183 0.000 0.990 198 T CA -0.610 61.438 62.100 -0.086 0.000 1.028 198 T CB 1.398 70.305 68.868 0.066 0.000 0.951 198 T HN 0.449 nan 8.240 nan 0.000 0.460 199 Y N 2.928 122.875 120.300 -0.589 0.000 2.373 199 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 199 Y C -2.095 173.390 175.900 -0.692 0.000 0.979 199 Y CA -1.796 56.093 58.100 -0.352 0.000 1.080 199 Y CB 1.298 39.829 38.460 0.118 0.000 1.190 199 Y HN 0.732 nan 8.280 nan 0.000 0.446 200 F N 3.328 122.967 119.950 -0.518 0.000 2.576 200 F HA 0.584 5.111 4.527 0.000 0.000 0.313 200 F C -0.651 174.811 175.800 -0.564 0.000 1.078 200 F CA -0.928 56.850 58.000 -0.369 0.000 0.921 200 F CB 2.217 41.114 39.000 -0.171 0.000 1.232 200 F HN 0.379 nan 8.300 nan 0.000 0.459 201 E N 0.509 120.639 120.200 -0.117 0.000 2.266 201 E HA 0.650 5.000 4.350 0.000 0.000 0.268 201 E C -1.083 175.532 176.600 0.024 0.000 0.879 201 E CA -0.961 55.378 56.400 -0.102 0.000 0.762 201 E CB 2.824 32.479 29.700 -0.076 0.000 1.199 201 E HN 0.552 nan 8.360 nan 0.000 0.422 202 T N 0.415 115.011 114.554 0.071 0.000 2.840 202 T HA 0.147 4.497 4.350 0.000 0.000 0.317 202 T C -0.896 173.955 174.700 0.251 0.000 1.401 202 T CA -0.467 61.757 62.100 0.206 0.000 1.028 202 T CB 1.682 70.673 68.868 0.205 0.000 1.317 202 T HN 0.453 nan 8.240 nan 0.000 0.495 203 D N 0.706 121.276 120.400 0.283 0.000 2.367 203 D HA 0.188 4.828 4.640 0.000 0.000 0.207 203 D C -0.235 176.247 176.300 0.304 0.000 1.034 203 D CA 0.121 54.285 54.000 0.273 0.000 0.861 203 D CB 0.433 41.344 40.800 0.185 0.000 0.943 203 D HN 0.388 nan 8.370 nan 0.000 0.515 204 D N 0.358 120.898 120.400 0.235 0.000 2.462 204 D HA 0.125 4.765 4.640 0.000 0.000 0.249 204 D C 0.931 177.303 176.300 0.119 0.000 1.117 204 D CA -0.299 53.796 54.000 0.158 0.000 0.900 204 D CB 0.616 41.498 40.800 0.137 0.000 1.039 204 D HN 0.086 nan 8.370 nan 0.000 0.516 205 L N 1.824 123.059 121.223 0.020 0.000 2.376 205 L HA -0.044 4.296 4.340 0.000 0.000 0.219 205 L C 2.138 179.024 176.870 0.026 0.000 1.133 205 L CA 0.638 55.460 54.840 -0.030 0.000 0.816 205 L CB -0.054 41.857 42.059 -0.247 0.000 0.933 205 L HN 0.322 nan 8.230 nan 0.000 0.449 206 T N 0.025 114.593 114.554 0.023 0.000 2.708 206 T HA -0.177 4.173 4.350 0.000 0.000 0.266 206 T C 2.049 176.779 174.700 0.051 0.000 1.037 206 T CA 1.462 63.578 62.100 0.026 0.000 1.146 206 T CB -0.089 68.794 68.868 0.026 0.000 0.865 206 T HN 0.464 nan 8.240 nan 0.000 0.435 207 A N 0.629 123.511 122.820 0.103 0.000 1.902 207 A HA -0.032 4.288 4.320 0.000 0.000 0.217 207 A C 2.007 179.611 177.584 0.033 0.000 1.181 207 A CA 1.318 53.459 52.037 0.172 0.000 0.623 207 A CB -0.943 18.204 19.000 0.246 0.000 0.818 207 A HN 0.495 nan 8.150 nan 0.000 0.443 208 F N 1.358 121.249 119.950 -0.099 0.000 2.134 208 F HA -0.175 4.352 4.527 0.000 0.000 0.299 208 F C 2.204 177.843 175.800 -0.270 0.000 1.097 208 F CA 1.804 59.670 58.000 -0.225 0.000 1.264 208 F CB -0.276 38.613 39.000 -0.186 0.000 1.001 208 F HN 0.396 nan 8.300 nan 0.000 0.479 209 N N 0.310 118.936 118.700 -0.123 0.000 2.104 209 N HA -0.241 4.499 4.740 0.000 0.000 0.190 209 N C 1.558 176.910 175.510 -0.265 0.000 1.024 209 N CA 1.540 54.479 53.050 -0.185 0.000 0.853 209 N CB -0.333 38.111 38.487 -0.073 0.000 1.008 209 N HN 0.285 nan 8.380 nan 0.000 0.424 210 N N 1.333 119.911 118.700 -0.203 0.000 2.120 210 N HA -0.152 4.588 4.740 0.000 0.000 0.188 210 N C 1.835 177.092 175.510 -0.421 0.000 1.024 210 N CA 0.570 53.523 53.050 -0.161 0.000 0.852 210 N CB -0.641 37.893 38.487 0.079 0.000 1.003 210 N HN 0.295 nan 8.380 nan 0.000 0.424 211 L N 0.969 121.628 121.223 -0.939 0.000 1.989 211 L HA -0.078 4.262 4.340 0.000 0.000 0.211 211 L C 2.062 178.446 176.870 -0.810 0.000 1.071 211 L CA 1.665 55.697 54.840 -1.346 0.000 0.749 211 L CB -0.670 40.507 42.059 -1.469 0.000 0.890 211 L HN 0.075 nan 8.230 nan 0.000 0.431 212 M N -1.036 118.081 119.600 -0.805 0.000 2.159 212 M HA -0.184 4.296 4.480 0.000 0.000 0.263 212 M C 2.365 178.449 176.300 -0.360 0.000 1.063 212 M CA 1.627 56.576 55.300 -0.585 0.000 1.110 212 M CB -0.994 31.261 32.600 -0.575 0.000 1.374 212 M HN 0.359 nan 8.290 nan 0.000 0.411 213 L N -0.971 120.068 121.223 -0.307 0.000 2.093 213 L HA -0.156 4.184 4.340 0.000 0.000 0.208 213 L C 2.529 179.299 176.870 -0.166 0.000 1.085 213 L CA 0.762 55.485 54.840 -0.194 0.000 0.755 213 L CB -0.607 41.365 42.059 -0.144 0.000 0.904 213 L HN 0.229 nan 8.230 nan 0.000 0.435 214 S N -0.037 115.550 115.700 -0.188 0.000 2.383 214 S HA -0.158 4.312 4.470 0.000 0.000 0.229 214 S C 1.848 176.357 174.600 -0.151 0.000 1.030 214 S CA 1.156 59.280 58.200 -0.127 0.000 1.002 214 S CB -0.178 62.977 63.200 -0.074 0.000 0.829 214 S HN 0.169 nan 8.310 nan 0.000 0.467 215 L N 1.320 122.411 121.223 -0.219 0.000 2.072 215 L HA 0.170 4.510 4.340 0.000 0.000 0.205 215 L C 2.563 179.348 176.870 -0.141 0.000 1.079 215 L CA 1.435 56.156 54.840 -0.198 0.000 0.752 215 L CB -1.602 40.308 42.059 -0.249 0.000 0.906 215 L HN 0.281 nan 8.230 nan 0.000 0.436 216 A N -1.194 121.539 122.820 -0.145 0.000 1.978 216 A HA -0.181 4.139 4.320 0.000 0.000 0.220 216 A C 1.497 179.031 177.584 -0.083 0.000 1.170 216 A CA 0.913 52.885 52.037 -0.109 0.000 0.636 216 A CB -0.394 18.539 19.000 -0.110 0.000 0.810 216 A HN 0.495 nan 8.150 nan 0.000 0.448 229 S N 3.484 119.177 115.700 -0.012 0.000 2.252 229 S HA 0.503 4.973 4.470 0.000 0.000 0.180 229 S C -2.533 172.061 174.600 -0.011 0.000 1.534 229 S CA -0.684 57.508 58.200 -0.013 0.000 1.141 229 S CB 1.450 64.641 63.200 -0.014 0.000 1.122 229 S HN 0.398 nan 8.310 nan 0.000 0.475 230 P HA 0.223 nan 4.420 nan 0.000 0.276 230 P C -0.610 176.683 177.300 -0.013 0.000 1.235 230 P CA -0.221 62.881 63.100 0.004 0.000 0.772 230 P CB 0.635 32.359 31.700 0.040 0.000 0.871 231 T N 2.469 117.015 114.554 -0.013 0.000 2.780 231 T HA 0.299 4.649 4.350 0.000 0.000 0.294 231 T C 0.179 174.848 174.700 -0.052 0.000 0.949 231 T CA 0.056 62.141 62.100 -0.024 0.000 1.074 231 T CB 0.215 69.081 68.868 -0.004 0.000 0.910 231 T HN 0.304 nan 8.240 nan 0.000 0.501 232 T N 4.421 118.914 114.554 -0.103 0.000 2.758 232 T HA 0.498 4.848 4.350 0.000 0.000 0.285 232 T C -0.580 174.059 174.700 -0.101 0.000 0.981 232 T CA -0.609 61.406 62.100 -0.142 0.000 0.965 232 T CB 0.679 69.347 68.868 -0.333 0.000 0.927 232 T HN 0.350 nan 8.240 nan 0.000 0.448 233 L N 3.626 124.830 121.223 -0.032 0.000 2.313 233 L HA 0.882 5.222 4.340 0.000 0.000 0.283 233 L C 0.008 176.944 176.870 0.110 0.000 1.013 233 L CA 0.168 55.008 54.840 0.000 0.000 0.816 233 L CB 1.012 43.051 42.059 -0.032 0.000 1.236 233 L HN 0.738 nan 8.230 nan 0.000 0.419 234 G N 1.737 110.642 108.800 0.175 0.000 2.866 234 G HA2 0.654 4.614 3.960 0.000 0.000 0.289 234 G HA3 0.654 4.614 3.960 0.000 0.000 0.289 234 G C -1.294 173.741 174.900 0.224 0.000 1.396 234 G CA -0.135 45.113 45.100 0.248 0.000 0.848 234 G HN 0.688 nan 8.290 nan 0.000 0.515 235 T N -1.490 113.182 114.554 0.196 0.000 2.888 235 T HA 0.687 5.037 4.350 0.000 0.000 0.284 235 T C -0.171 174.470 174.700 -0.098 0.000 1.017 235 T CA -0.571 61.538 62.100 0.014 0.000 1.022 235 T CB 1.673 70.550 68.868 0.015 0.000 1.013 235 T HN 0.398 nan 8.240 nan 0.000 0.465 236 I N 2.940 123.326 120.570 -0.306 0.000 2.371 236 I HA 0.425 4.595 4.170 0.000 0.000 0.290 236 I C 0.032 175.780 176.117 -0.615 0.000 1.028 236 I CA -0.412 60.740 61.300 -0.246 0.000 1.345 236 I CB 0.370 38.305 38.000 -0.109 0.000 1.407 236 I HN 0.754 nan 8.210 nan 0.000 0.501 237 H N 1.763 120.766 119.070 -0.111 0.000 2.966 237 H HA 0.321 4.877 4.556 0.000 0.000 0.330 237 H C -0.374 174.865 175.328 -0.149 0.000 1.292 237 H CA -0.848 55.132 56.048 -0.113 0.000 1.127 237 H CB 1.278 30.981 29.762 -0.098 0.000 1.863 237 H HN 0.559 nan 8.280 nan 0.000 0.543 238 S N 0.822 116.542 115.700 0.033 0.000 2.572 238 S HA 0.052 4.522 4.470 0.000 0.000 0.279 238 S C -1.820 172.737 174.600 -0.071 0.000 1.341 238 S CA -0.797 57.380 58.200 -0.037 0.000 1.043 238 S CB 1.074 64.262 63.200 -0.021 0.000 0.887 238 S HN 0.417 nan 8.310 nan 0.000 0.516 239 P HA -0.193 nan 4.420 nan 0.000 0.216 239 P C 1.503 178.747 177.300 -0.093 0.000 1.153 239 P CA 1.819 64.848 63.100 -0.119 0.000 0.858 239 P CB -0.099 31.573 31.700 -0.047 0.000 0.789 240 E N -0.575 119.595 120.200 -0.050 0.000 2.110 240 E HA -0.206 4.144 4.350 0.000 0.000 0.193 240 E C 1.294 177.856 176.600 -0.065 0.000 0.988 240 E CA 1.222 57.598 56.400 -0.041 0.000 0.804 240 E CB -0.985 28.705 29.700 -0.017 0.000 0.745 240 E HN 0.169 nan 8.360 nan 0.000 0.458 241 D N 1.051 121.407 120.400 -0.074 0.000 2.144 241 D HA -0.105 4.535 4.640 0.000 0.000 0.200 241 D C 2.223 178.419 176.300 -0.173 0.000 0.978 241 D CA 1.121 55.054 54.000 -0.111 0.000 0.833 241 D CB -0.122 40.614 40.800 -0.107 0.000 0.961 241 D HN 0.123 nan 8.370 nan 0.000 0.470 242 V N 1.696 121.508 119.914 -0.170 0.000 2.255 242 V HA -0.229 3.891 4.120 0.000 0.000 0.247 242 V C 2.481 178.457 176.094 -0.197 0.000 1.051 242 V CA 1.085 63.270 62.300 -0.191 0.000 1.018 242 V CB -0.299 31.402 31.823 -0.204 0.000 0.641 242 V HN 0.182 nan 8.190 nan 0.000 0.445 243 I N -0.094 120.357 120.570 -0.199 0.000 2.226 243 I HA -0.203 3.967 4.170 0.000 0.000 0.245 243 I C 2.432 178.511 176.117 -0.064 0.000 1.100 243 I CA 1.618 62.813 61.300 -0.174 0.000 1.374 243 I CB -1.239 36.682 38.000 -0.131 0.000 1.057 243 I HN 0.379 nan 8.210 nan 0.000 0.413 244 K N 1.032 121.400 120.400 -0.054 0.000 2.063 244 K HA -0.155 4.165 4.320 0.000 0.000 0.208 244 K C 2.212 178.803 176.600 -0.016 0.000 1.048 244 K CA 1.684 57.957 56.287 -0.022 0.000 0.928 244 K CB -0.231 32.246 32.500 -0.038 0.000 0.713 244 K HN 0.306 nan 8.250 nan 0.000 0.442 245 A N 1.074 123.859 122.820 -0.058 0.000 1.972 245 A HA -0.125 4.195 4.320 0.000 0.000 0.219 245 A C 2.007 179.604 177.584 0.023 0.000 1.169 245 A CA 1.302 53.313 52.037 -0.044 0.000 0.635 245 A CB -0.453 18.482 19.000 -0.107 0.000 0.810 245 A HN 0.183 nan 8.150 nan 0.000 0.446 246 L N -1.417 119.824 121.223 0.031 0.000 2.375 246 L HA 0.038 4.378 4.340 0.000 0.000 0.215 246 L C 2.867 179.952 176.870 0.358 0.000 1.108 246 L CA 0.586 55.498 54.840 0.120 0.000 0.830 246 L CB -0.313 41.719 42.059 -0.046 0.000 0.959 246 L HN 0.388 nan 8.230 nan 0.000 0.457 247 A N -0.445 122.548 122.820 0.288 0.000 1.929 247 A HA -0.149 4.171 4.320 0.000 0.000 0.216 247 A C 1.193 178.848 177.584 0.119 0.000 1.176 247 A CA 0.784 52.998 52.037 0.294 0.000 0.628 247 A CB -0.354 18.744 19.000 0.162 0.000 0.816 247 A HN 0.347 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.454 120.400 0.089 0.000 6.856 248 D HA 0.000 4.640 4.640 0.000 0.000 0.175 248 D CA 0.000 54.027 54.000 0.045 0.000 0.868 248 D CB 0.000 40.820 40.800 0.034 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683