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 3kxf_1_G DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEDEDVTL DcVYETRDTT YYLFWYKQPP SGELVFLIRR DATA SEQUENCE NSFDEQNEIS GRYSWNFQKS TSSFNFTITA SQVVDSAVYF cALSGFYNTD DATA SEQUENCE KLIFGTGTRL QVFPNIQNPD PAVYQLRDSK SSDKSVcLFT DFDSQTNVSQ DATA SEQUENCE SKDSDVYITD KCVLDMRSMD FKSNSAVAWS NKSDFAcANA FNNSIIPEDT DATA SEQUENCE FFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 1 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 2 K N 1.202 121.585 120.400 -0.028 0.000 2.535 2 K HA 0.633 4.967 4.320 0.023 0.000 0.251 2 K C -1.862 174.751 176.600 0.022 0.000 0.942 2 K CA -0.496 55.791 56.287 0.000 0.000 0.798 2 K CB 2.797 35.302 32.500 0.009 0.000 1.267 2 K HN 0.027 nan 8.250 nan 0.000 0.434 3 V N 2.799 122.729 119.914 0.027 0.000 2.482 3 V HA 0.373 4.506 4.120 0.023 0.000 0.295 3 V C -0.795 175.339 176.094 0.066 0.000 1.026 3 V CA -0.719 61.612 62.300 0.052 0.000 0.856 3 V CB 1.937 33.757 31.823 -0.006 0.000 1.001 3 V HN 0.809 nan 8.190 nan 0.000 0.424 4 T N 4.748 119.350 114.554 0.080 0.000 2.779 4 T HA 0.456 4.820 4.350 0.023 0.000 0.280 4 T C -0.362 174.396 174.700 0.098 0.000 0.987 4 T CA -0.414 61.734 62.100 0.080 0.000 0.966 4 T CB 1.378 70.283 68.868 0.062 0.000 0.933 4 T HN 0.658 nan 8.240 nan 0.000 0.442 5 Q N 1.762 121.625 119.800 0.104 0.000 2.571 5 Q HA 0.459 4.813 4.340 0.023 0.000 0.243 5 Q C 1.079 177.140 176.000 0.102 0.000 1.055 5 Q CA -0.571 55.306 55.803 0.123 0.000 0.815 5 Q CB 1.117 29.938 28.738 0.139 0.000 1.151 5 Q HN 0.889 nan 8.270 nan 0.000 0.519 6 A N 2.775 125.648 122.820 0.089 0.000 1.948 6 A HA -0.202 4.132 4.320 0.023 0.000 0.220 6 A C 0.845 178.468 177.584 0.065 0.000 1.177 6 A CA 1.226 53.304 52.037 0.069 0.000 0.636 6 A CB -0.004 19.031 19.000 0.058 0.000 0.815 6 A HN 0.645 nan 8.150 nan 0.000 0.449 7 Q N -0.741 119.103 119.800 0.073 0.000 2.352 7 Q HA 0.320 4.673 4.340 0.023 0.000 0.260 7 Q C 0.631 176.667 176.000 0.060 0.000 0.976 7 Q CA 0.533 56.372 55.803 0.061 0.000 0.881 7 Q CB 0.853 29.627 28.738 0.060 0.000 1.235 7 Q HN 0.478 nan 8.270 nan 0.000 0.419 8 T N 0.876 115.458 114.554 0.048 0.000 3.205 8 T HA 0.095 4.459 4.350 0.023 0.000 0.238 8 T C -0.295 174.427 174.700 0.037 0.000 0.974 8 T CA 0.115 62.241 62.100 0.044 0.000 1.246 8 T CB 0.319 69.214 68.868 0.045 0.000 1.007 8 T HN 0.400 nan 8.240 nan 0.000 0.414 9 E N 0.037 120.260 120.200 0.038 0.000 2.248 9 E HA 0.678 5.042 4.350 0.023 0.000 0.267 9 E C -1.460 175.157 176.600 0.028 0.000 0.877 9 E CA -0.365 56.056 56.400 0.036 0.000 0.759 9 E CB 2.330 32.060 29.700 0.050 0.000 1.182 9 E HN 0.252 nan 8.360 nan 0.000 0.418 10 I N 1.813 122.388 120.570 0.008 0.000 2.512 10 I HA 0.299 4.483 4.170 0.023 0.000 0.287 10 I C -0.870 175.221 176.117 -0.043 0.000 1.069 10 I CA -0.587 60.706 61.300 -0.012 0.000 1.056 10 I CB 2.099 40.078 38.000 -0.036 0.000 1.229 10 I HN 0.333 nan 8.210 nan 0.000 0.429 11 S N 5.570 121.271 115.700 0.001 0.000 2.451 11 S HA 0.776 5.259 4.470 0.023 0.000 0.301 11 S C -0.277 174.330 174.600 0.012 0.000 1.116 11 S CA -0.644 57.564 58.200 0.014 0.000 1.093 11 S CB 1.825 65.187 63.200 0.270 0.000 1.017 11 S HN 0.470 nan 8.310 nan 0.000 0.482 12 V N 0.690 120.574 119.914 -0.051 0.000 3.181 12 V HA 0.798 4.932 4.120 0.023 0.000 0.308 12 V C -0.547 175.564 176.094 0.028 0.000 1.214 12 V CA -0.847 61.446 62.300 -0.012 0.000 1.053 12 V CB 1.473 33.253 31.823 -0.072 0.000 1.069 12 V HN 0.497 nan 8.190 nan 0.000 0.441 13 V N 0.527 120.467 119.914 0.043 0.000 2.966 13 V HA 0.406 4.540 4.120 0.023 0.000 0.317 13 V C 0.544 176.633 176.094 -0.009 0.000 1.070 13 V CA -0.548 61.783 62.300 0.052 0.000 1.008 13 V CB 1.589 33.447 31.823 0.058 0.000 1.070 13 V HN 1.072 nan 8.190 nan 0.000 0.457 14 E N 2.241 122.434 120.200 -0.012 0.000 2.653 14 E HA -0.086 4.278 4.350 0.023 0.000 0.264 14 E C 0.080 176.655 176.600 -0.041 0.000 0.949 14 E CA 1.010 57.388 56.400 -0.035 0.000 0.953 14 E CB 0.044 29.724 29.700 -0.034 0.000 0.925 14 E HN 0.737 nan 8.360 nan 0.000 0.475 15 D N 0.708 121.075 120.400 -0.055 0.000 2.439 15 D HA -0.165 4.489 4.640 0.023 0.000 0.172 15 D C -0.341 175.919 176.300 -0.066 0.000 1.026 15 D CA 1.326 55.290 54.000 -0.059 0.000 1.043 15 D CB -0.781 39.990 40.800 -0.047 0.000 1.098 15 D HN 0.527 nan 8.370 nan 0.000 0.467 16 E N 1.084 121.245 120.200 -0.064 0.000 2.408 16 E HA 0.225 4.589 4.350 0.023 0.000 0.259 16 E C -0.295 176.242 176.600 -0.105 0.000 1.110 16 E CA 0.036 56.393 56.400 -0.072 0.000 0.929 16 E CB 0.471 30.136 29.700 -0.059 0.000 0.971 16 E HN 0.074 nan 8.360 nan 0.000 0.438 17 D N 0.872 121.204 120.400 -0.114 0.000 2.177 17 D HA 0.287 4.941 4.640 0.023 0.000 0.247 17 D C -0.913 175.279 176.300 -0.180 0.000 1.063 17 D CA -0.365 53.540 54.000 -0.158 0.000 0.867 17 D CB 1.647 42.358 40.800 -0.149 0.000 1.168 17 D HN -0.019 nan 8.370 nan 0.000 0.445 18 V N 1.485 121.247 119.914 -0.254 0.000 2.540 18 V HA 0.454 4.588 4.120 0.023 0.000 0.302 18 V C 0.153 176.027 176.094 -0.367 0.000 1.035 18 V CA -0.694 61.440 62.300 -0.277 0.000 0.873 18 V CB 1.971 33.613 31.823 -0.302 0.000 0.992 18 V HN 0.472 nan 8.190 nan 0.000 0.428 19 T N 6.222 120.609 114.554 -0.278 0.000 2.893 19 T HA 0.534 4.898 4.350 0.023 0.000 0.324 19 T C -0.231 174.344 174.700 -0.207 0.000 1.082 19 T CA -0.242 61.689 62.100 -0.281 0.000 0.983 19 T CB 0.312 69.072 68.868 -0.180 0.000 1.005 19 T HN 0.387 nan 8.240 nan 0.000 0.475 20 L N 3.527 124.587 121.223 -0.272 0.000 2.319 20 L HA 0.393 4.747 4.340 0.023 0.000 0.280 20 L C 0.264 177.193 176.870 0.098 0.000 1.099 20 L CA -0.640 54.148 54.840 -0.087 0.000 0.828 20 L CB 0.521 42.505 42.059 -0.126 0.000 1.150 20 L HN 0.454 nan 8.230 nan 0.000 0.442 21 D N 2.044 122.551 120.400 0.178 0.000 2.177 21 D HA 0.310 4.964 4.640 0.023 0.000 0.247 21 D C -0.888 175.608 176.300 0.327 0.000 1.063 21 D CA -0.134 53.999 54.000 0.223 0.000 0.867 21 D CB 2.197 43.073 40.800 0.128 0.000 1.168 21 D HN 0.423 nan 8.370 nan 0.000 0.445 22 c N 2.531 121.350 118.600 0.365 0.000 2.547 22 c HA 0.713 5.297 4.570 0.023 0.000 0.313 22 c C -1.089 173.163 174.090 0.270 0.000 1.191 22 c CA -0.181 56.335 56.329 0.313 0.000 1.474 22 c CB 0.804 43.519 42.510 0.341 0.000 2.081 22 c HN 0.385 nan 8.230 nan 0.000 0.476 23 V N 6.263 126.295 119.914 0.196 0.000 2.733 23 V HA 0.544 4.677 4.120 0.023 0.000 0.306 23 V C -1.022 175.145 176.094 0.121 0.000 1.084 23 V CA -0.402 61.962 62.300 0.107 0.000 0.905 23 V CB 1.755 33.603 31.823 0.041 0.000 1.010 23 V HN 0.883 nan 8.190 nan 0.000 0.424 24 Y N 1.636 121.952 120.300 0.027 0.000 2.630 24 Y HA 0.895 5.458 4.550 0.022 0.000 0.337 24 Y C -0.453 175.413 175.900 -0.057 0.000 1.051 24 Y CA -1.292 56.787 58.100 -0.035 0.000 1.121 24 Y CB 1.769 40.181 38.460 -0.079 0.000 1.299 24 Y HN 0.517 nan 8.280 nan 0.000 0.498 25 E N 0.856 121.130 120.200 0.123 0.000 2.260 25 E HA 0.484 4.848 4.350 0.023 0.000 0.266 25 E C -1.624 174.988 176.600 0.021 0.000 0.887 25 E CA -0.876 55.545 56.400 0.035 0.000 0.777 25 E CB 2.319 32.018 29.700 -0.002 0.000 1.205 25 E HN 0.810 nan 8.360 nan 0.000 0.414 26 T N 1.554 116.106 114.554 -0.004 0.000 2.893 26 T HA 0.314 4.678 4.350 0.023 0.000 0.293 26 T C 0.487 175.174 174.700 -0.022 0.000 1.027 26 T CA -0.923 61.123 62.100 -0.089 0.000 0.988 26 T CB 2.033 70.709 68.868 -0.320 0.000 1.043 26 T HN 0.278 nan 8.240 nan 0.000 0.461 27 R N 0.353 120.847 120.500 -0.010 0.000 2.299 27 R HA 0.173 4.527 4.340 0.023 0.000 0.197 27 R C -0.178 176.158 176.300 0.059 0.000 0.971 27 R CA 0.468 56.582 56.100 0.024 0.000 1.030 27 R CB -0.061 30.251 30.300 0.019 0.000 0.932 27 R HN 0.561 nan 8.270 nan 0.000 0.477 28 D N -2.272 118.171 120.400 0.071 0.000 2.466 28 D HA 0.119 4.773 4.640 0.023 0.000 0.262 28 D C 1.036 177.499 176.300 0.273 0.000 1.177 28 D CA 0.262 54.359 54.000 0.162 0.000 1.035 28 D CB 1.536 42.451 40.800 0.192 0.000 1.105 28 D HN 0.101 nan 8.370 nan 0.000 0.551 29 T N -4.346 110.388 114.554 0.300 0.000 2.955 29 T HA 0.162 4.526 4.350 0.023 0.000 0.251 29 T C 0.325 175.163 174.700 0.230 0.000 1.002 29 T CA 0.042 62.306 62.100 0.273 0.000 0.970 29 T CB 0.193 69.158 68.868 0.161 0.000 1.091 29 T HN 0.242 nan 8.240 nan 0.000 0.495 30 T N 2.490 117.200 114.554 0.261 0.000 2.949 30 T HA 0.668 5.032 4.350 0.023 0.000 0.300 30 T C -1.517 173.362 174.700 0.299 0.000 0.988 30 T CA -0.764 61.413 62.100 0.128 0.000 0.993 30 T CB 1.074 70.012 68.868 0.117 0.000 0.984 30 T HN 0.539 nan 8.240 nan 0.000 0.442 31 Y N 0.319 120.767 120.300 0.247 0.000 2.725 31 Y HA 0.789 5.354 4.550 0.025 0.000 0.333 31 Y C -1.527 174.320 175.900 -0.087 0.000 1.242 31 Y CA -2.097 56.048 58.100 0.076 0.000 1.059 31 Y CB 0.973 39.324 38.460 -0.182 0.000 1.306 31 Y HN 0.704 nan 8.280 nan 0.000 0.454 32 Y N -0.091 119.975 120.300 -0.390 0.000 2.545 32 Y HA 0.879 5.443 4.550 0.022 0.000 0.348 32 Y C -2.207 173.304 175.900 -0.648 0.000 1.002 32 Y CA -1.948 55.762 58.100 -0.650 0.000 1.039 32 Y CB 1.716 39.623 38.460 -0.922 0.000 1.271 32 Y HN 0.702 nan 8.280 nan 0.000 0.467 33 L N 3.405 124.299 121.223 -0.549 0.000 2.365 33 L HA 0.535 4.888 4.340 0.023 0.000 0.273 33 L C -1.237 175.518 176.870 -0.191 0.000 1.000 33 L CA -0.591 53.950 54.840 -0.498 0.000 0.819 33 L CB 1.460 43.199 42.059 -0.533 0.000 1.284 33 L HN 0.585 nan 8.230 nan 0.000 0.418 34 F N 0.784 120.696 119.950 -0.064 0.000 2.425 34 F HA 0.447 4.987 4.527 0.022 0.000 0.331 34 F C -0.641 175.152 175.800 -0.013 0.000 1.085 34 F CA -1.025 57.027 58.000 0.086 0.000 1.028 34 F CB 1.443 40.538 39.000 0.160 0.000 1.177 34 F HN 0.301 nan 8.300 nan 0.000 0.487 35 W N 2.680 124.120 121.300 0.233 0.000 2.600 35 W HA 0.529 5.202 4.660 0.022 0.000 0.325 35 W C -1.388 175.107 176.519 -0.040 0.000 1.034 35 W CA -0.516 56.874 57.345 0.074 0.000 1.226 35 W CB 1.305 30.649 29.460 -0.193 0.000 1.379 35 W HN 0.261 nan 8.180 nan 0.000 0.466 36 Y N 2.120 122.607 120.300 0.313 0.000 2.485 36 Y HA 0.388 4.952 4.550 0.024 0.000 0.345 36 Y C -0.056 175.961 175.900 0.195 0.000 0.998 36 Y CA -1.531 56.690 58.100 0.201 0.000 1.059 36 Y CB 2.176 40.760 38.460 0.206 0.000 1.234 36 Y HN 0.187 nan 8.280 nan 0.000 0.461 37 K N 2.704 123.171 120.400 0.111 0.000 2.235 37 K HA 0.323 4.657 4.320 0.023 0.000 0.266 37 K C -1.078 175.511 176.600 -0.018 0.000 0.980 37 K CA -0.612 55.582 56.287 -0.155 0.000 0.849 37 K CB 0.953 33.323 32.500 -0.216 0.000 1.098 37 K HN 0.772 nan 8.250 nan 0.000 0.445 38 Q N 6.841 126.601 119.800 -0.066 0.000 2.508 38 Q HA 0.315 4.669 4.340 0.023 0.000 0.247 38 Q C -2.358 173.605 176.000 -0.062 0.000 1.047 38 Q CA -2.275 53.545 55.803 0.029 0.000 0.783 38 Q CB 1.271 30.126 28.738 0.195 0.000 1.172 38 Q HN 0.424 nan 8.270 nan 0.000 0.515 39 P HA 0.191 nan 4.420 nan 0.000 0.274 39 P C -2.290 175.006 177.300 -0.006 0.000 1.256 39 P CA -1.238 61.837 63.100 -0.042 0.000 0.795 39 P CB 0.548 32.237 31.700 -0.018 0.000 1.038 40 P HA -0.160 nan 4.420 nan 0.000 0.218 40 P C 1.954 179.266 177.300 0.020 0.000 1.146 40 P CA 1.535 64.645 63.100 0.017 0.000 0.813 40 P CB -0.268 31.445 31.700 0.022 0.000 0.778 41 S N -1.855 113.855 115.700 0.018 0.000 2.392 41 S HA -0.149 4.335 4.470 0.023 0.000 0.232 41 S C 1.748 176.359 174.600 0.019 0.000 1.041 41 S CA 2.176 60.387 58.200 0.018 0.000 1.026 41 S CB -0.852 62.359 63.200 0.019 0.000 0.845 41 S HN 0.343 nan 8.310 nan 0.000 0.465 42 G N 0.687 109.500 108.800 0.021 0.000 2.699 42 G HA2 -0.165 3.809 3.960 0.023 0.000 0.198 42 G HA3 -0.165 3.809 3.960 0.023 0.000 0.198 42 G C -0.008 174.906 174.900 0.022 0.000 1.033 42 G CA 0.244 45.357 45.100 0.021 0.000 0.728 42 G HN 0.714 nan 8.290 nan 0.000 0.484 43 E N 1.722 121.937 120.200 0.025 0.000 2.416 43 E HA 0.436 4.799 4.350 0.023 0.000 0.254 43 E C -0.387 176.249 176.600 0.059 0.000 1.241 43 E CA -0.123 56.296 56.400 0.032 0.000 0.969 43 E CB 0.784 30.506 29.700 0.035 0.000 0.999 43 E HN 0.479 nan 8.360 nan 0.000 0.481 44 L N 1.310 122.585 121.223 0.086 0.000 2.319 44 L HA 0.316 4.670 4.340 0.023 0.000 0.281 44 L C -0.453 176.590 176.870 0.288 0.000 1.005 44 L CA -1.005 53.945 54.840 0.185 0.000 0.828 44 L CB 1.837 43.971 42.059 0.125 0.000 1.227 44 L HN 0.344 nan 8.230 nan 0.000 0.415 45 V N 5.019 125.067 119.914 0.225 0.000 2.370 45 V HA 0.356 4.489 4.120 0.023 0.000 0.283 45 V C -0.329 175.677 176.094 -0.147 0.000 1.023 45 V CA -0.589 61.779 62.300 0.112 0.000 0.857 45 V CB 1.332 33.198 31.823 0.070 0.000 0.985 45 V HN 0.530 nan 8.190 nan 0.000 0.443 46 F N 6.687 126.343 119.950 -0.490 0.000 2.608 46 F HA 0.194 4.733 4.527 0.021 0.000 0.380 46 F C 0.487 176.028 175.800 -0.432 0.000 1.083 46 F CA 0.590 58.003 58.000 -0.979 0.000 1.266 46 F CB 0.670 39.334 39.000 -0.559 0.000 1.076 46 F HN 0.564 nan 8.300 nan 0.000 0.574 47 L N 5.641 126.154 121.223 -1.184 0.000 2.590 47 L HA 0.411 4.765 4.340 0.023 0.000 0.181 47 L C -0.054 176.142 176.870 -1.122 0.000 1.134 47 L CA -0.076 54.340 54.840 -0.706 0.000 0.850 47 L CB 0.045 41.882 42.059 -0.372 0.000 1.172 47 L HN 0.600 nan 8.230 nan 0.000 0.498 48 I N -0.825 118.991 120.570 -1.256 0.000 2.802 48 I HA 0.403 4.586 4.170 0.023 0.000 0.298 48 I C -0.983 174.930 176.117 -0.341 0.000 1.176 48 I CA -0.496 60.251 61.300 -0.922 0.000 1.025 48 I CB 2.543 39.811 38.000 -1.220 0.000 1.243 48 I HN 0.010 nan 8.210 nan 0.000 0.424 49 R N 4.138 124.693 120.500 0.092 0.000 2.750 49 R HA 0.763 5.117 4.340 0.023 0.000 0.281 49 R C -1.457 174.791 176.300 -0.086 0.000 0.972 49 R CA -0.851 55.358 56.100 0.182 0.000 0.912 49 R CB 1.723 32.219 30.300 0.326 0.000 1.187 49 R HN 0.587 nan 8.270 nan 0.000 0.464 50 R N 2.151 122.490 120.500 -0.268 0.000 2.535 50 R HA 0.327 4.681 4.340 0.023 0.000 0.274 50 R C -1.680 174.208 176.300 -0.686 0.000 1.090 50 R CA -0.620 55.178 56.100 -0.504 0.000 0.930 50 R CB 1.125 30.992 30.300 -0.721 0.000 1.223 50 R HN 0.656 nan 8.270 nan 0.000 0.441 51 N N 1.569 119.858 118.700 -0.685 0.000 2.498 51 N HA 0.072 4.826 4.740 0.023 0.000 0.287 51 N C 0.381 175.290 175.510 -1.001 0.000 1.097 51 N CA 0.195 52.734 53.050 -0.852 0.000 0.973 51 N CB 1.869 39.602 38.487 -1.258 0.000 1.153 51 N HN 0.780 nan 8.380 nan 0.000 0.472 52 S N 0.703 115.865 115.700 -0.898 0.000 2.462 52 S HA -0.183 4.301 4.470 0.023 0.000 0.243 52 S C 1.006 175.529 174.600 -0.128 0.000 1.003 52 S CA 0.960 58.822 58.200 -0.563 0.000 0.970 52 S CB -0.728 61.776 63.200 -1.160 0.000 0.762 52 S HN 0.630 nan 8.310 nan 0.000 0.510 53 F N 0.269 120.172 119.950 -0.077 0.000 2.684 53 F HA 0.600 5.138 4.527 0.018 0.000 0.298 53 F C -0.310 175.503 175.800 0.021 0.000 1.120 53 F CA -1.894 56.097 58.000 -0.015 0.000 1.332 53 F CB -0.378 38.584 39.000 -0.064 0.000 0.986 53 F HN -0.100 nan 8.300 nan 0.000 0.524 54 D N 0.963 121.379 120.400 0.027 0.000 2.385 54 D HA 0.249 4.903 4.640 0.023 0.000 0.254 54 D C -0.029 176.377 176.300 0.177 0.000 1.053 54 D CA -0.480 53.565 54.000 0.073 0.000 0.992 54 D CB 1.151 41.897 40.800 -0.089 0.000 1.145 54 D HN 0.262 nan 8.370 nan 0.000 0.523 55 E N 0.042 120.336 120.200 0.157 0.000 2.342 55 E HA 0.030 4.393 4.350 0.023 0.000 0.257 55 E C 1.209 177.946 176.600 0.228 0.000 1.150 55 E CA -0.376 56.130 56.400 0.177 0.000 0.926 55 E CB 0.881 30.662 29.700 0.136 0.000 1.074 55 E HN 0.347 nan 8.360 nan 0.000 0.449 56 Q N 1.003 120.952 119.800 0.248 0.000 2.134 56 Q HA -0.070 4.284 4.340 0.023 0.000 0.195 56 Q C 0.589 176.757 176.000 0.280 0.000 0.958 56 Q CA 0.451 56.445 55.803 0.319 0.000 0.840 56 Q CB -0.612 28.309 28.738 0.305 0.000 0.918 56 Q HN 0.408 nan 8.270 nan 0.000 0.467 57 N N 2.587 121.410 118.700 0.206 0.000 2.211 57 N HA -0.156 4.598 4.740 0.023 0.000 0.283 57 N C -0.971 174.660 175.510 0.202 0.000 1.393 57 N CA 0.586 53.744 53.050 0.179 0.000 0.954 57 N CB 0.005 38.570 38.487 0.130 0.000 1.349 57 N HN 0.263 nan 8.380 nan 0.000 0.491 58 E N 4.247 124.608 120.200 0.267 0.000 3.117 58 E HA 0.221 4.584 4.350 0.023 0.000 0.262 58 E C -0.483 176.334 176.600 0.361 0.000 1.202 58 E CA -0.387 56.204 56.400 0.319 0.000 0.853 58 E CB -0.213 29.715 29.700 0.379 0.000 1.426 58 E HN 0.490 nan 8.360 nan 0.000 0.387 59 I N 1.094 121.797 120.570 0.222 0.000 2.571 59 I HA 0.169 4.353 4.170 0.023 0.000 0.282 59 I C 0.682 176.896 176.117 0.163 0.000 1.085 59 I CA -0.256 61.136 61.300 0.154 0.000 1.677 59 I CB 0.235 38.286 38.000 0.085 0.000 1.460 59 I HN 0.208 nan 8.210 nan 0.000 0.693 60 S N 3.310 119.179 115.700 0.282 0.000 3.024 60 S HA 0.429 4.913 4.470 0.023 0.000 0.316 60 S C 1.080 175.778 174.600 0.163 0.000 1.197 60 S CA 0.652 59.015 58.200 0.272 0.000 1.097 60 S CB -0.905 62.564 63.200 0.448 0.000 1.471 60 S HN 0.946 nan 8.310 nan 0.000 0.543 61 G N 5.251 114.089 108.800 0.063 0.000 2.531 61 G HA2 -0.338 3.636 3.960 0.023 0.000 0.274 61 G HA3 -0.338 3.636 3.960 0.023 0.000 0.274 61 G C 0.731 175.585 174.900 -0.077 0.000 1.159 61 G CA 0.376 45.460 45.100 -0.027 0.000 0.969 61 G HN 0.636 nan 8.290 nan 0.000 0.554 62 R N -0.744 119.648 120.500 -0.181 0.000 2.092 62 R HA 0.068 4.422 4.340 0.023 0.000 0.231 62 R C 0.904 177.105 176.300 -0.166 0.000 1.119 62 R CA 1.186 57.163 56.100 -0.206 0.000 0.970 62 R CB -0.233 29.892 30.300 -0.292 0.000 0.864 62 R HN 0.416 nan 8.270 nan 0.000 0.440 63 Y N 1.157 121.330 120.300 -0.211 0.000 2.411 63 Y HA 0.134 4.697 4.550 0.021 0.000 0.333 63 Y C 0.658 176.259 175.900 -0.499 0.000 1.186 63 Y CA -1.094 56.746 58.100 -0.432 0.000 1.381 63 Y CB 0.898 39.168 38.460 -0.317 0.000 1.273 63 Y HN 0.002 nan 8.280 nan 0.000 0.546 64 S N 2.742 118.062 115.700 -0.634 0.000 2.584 64 S HA 0.482 4.966 4.470 0.023 0.000 0.280 64 S C -1.511 172.838 174.600 -0.418 0.000 1.162 64 S CA -1.184 56.818 58.200 -0.330 0.000 0.951 64 S CB 0.677 63.792 63.200 -0.140 0.000 1.108 64 S HN 0.611 nan 8.310 nan 0.000 0.464 65 W N 2.037 123.378 121.300 0.068 0.000 2.578 65 W HA 0.514 5.185 4.660 0.018 0.000 0.353 65 W C 0.192 176.810 176.519 0.165 0.000 1.088 65 W CA -0.786 56.587 57.345 0.047 0.000 1.235 65 W CB 1.910 31.379 29.460 0.014 0.000 1.362 65 W HN 0.873 nan 8.180 nan 0.000 0.592 66 N N 2.047 121.011 118.700 0.440 0.000 2.690 66 N HA 0.138 4.892 4.740 0.023 0.000 0.255 66 N C -1.608 174.251 175.510 0.582 0.000 1.195 66 N CA -0.400 52.892 53.050 0.403 0.000 0.790 66 N CB 0.477 39.093 38.487 0.215 0.000 1.216 66 N HN 0.233 nan 8.380 nan 0.000 0.528 67 F N 3.154 123.408 119.950 0.507 0.000 2.515 67 F HA 0.263 4.801 4.527 0.019 0.000 0.353 67 F C 0.053 176.017 175.800 0.274 0.000 1.213 67 F CA -0.351 57.932 58.000 0.472 0.000 1.194 67 F CB 0.274 39.429 39.000 0.259 0.000 1.488 67 F HN 0.359 nan 8.300 nan 0.000 0.619 68 Q N 5.640 125.406 119.800 -0.056 0.000 2.553 68 Q HA 0.015 4.369 4.340 0.023 0.000 0.221 68 Q C 1.494 177.274 176.000 -0.367 0.000 1.219 68 Q CA 0.047 55.750 55.803 -0.167 0.000 0.955 68 Q CB 0.955 29.679 28.738 -0.022 0.000 1.399 68 Q HN 0.762 nan 8.270 nan 0.000 0.551 69 K N 0.894 120.951 120.400 -0.571 0.000 2.152 69 K HA -0.178 4.156 4.320 0.023 0.000 0.206 69 K C 1.542 178.043 176.600 -0.166 0.000 1.048 69 K CA 1.675 57.695 56.287 -0.445 0.000 0.933 69 K CB 0.394 32.717 32.500 -0.296 0.000 0.721 69 K HN 0.466 nan 8.250 nan 0.000 0.447 70 S N -0.475 115.148 115.700 -0.128 0.000 2.387 70 S HA -0.098 4.386 4.470 0.023 0.000 0.226 70 S C 1.768 176.314 174.600 -0.089 0.000 1.026 70 S CA 1.474 59.630 58.200 -0.073 0.000 0.972 70 S CB -0.393 62.780 63.200 -0.046 0.000 0.814 70 S HN 0.411 nan 8.310 nan 0.000 0.477 71 T N -1.634 112.853 114.554 -0.113 0.000 3.105 71 T HA 0.373 4.737 4.350 0.023 0.000 0.253 71 T C 0.420 174.994 174.700 -0.210 0.000 1.047 71 T CA 0.183 62.213 62.100 -0.117 0.000 0.944 71 T CB -0.296 68.532 68.868 -0.066 0.000 1.016 71 T HN 0.217 nan 8.240 nan 0.000 0.544 72 S N 1.562 117.067 115.700 -0.325 0.000 3.628 72 S HA -0.139 4.345 4.470 0.023 0.000 0.373 72 S C 0.414 174.727 174.600 -0.478 0.000 0.968 72 S CA 0.572 58.312 58.200 -0.766 0.000 1.215 72 S CB -2.024 60.489 63.200 -1.145 0.000 0.912 72 S HN 1.161 nan 8.310 nan 0.000 0.495 73 S N 0.272 115.935 115.700 -0.062 0.000 2.532 73 S HA 0.859 5.343 4.470 0.023 0.000 0.301 73 S C -0.702 174.224 174.600 0.543 0.000 1.083 73 S CA -0.810 57.517 58.200 0.212 0.000 1.025 73 S CB 1.907 65.191 63.200 0.140 0.000 1.056 73 S HN 0.409 nan 8.310 nan 0.000 0.494 74 F N 2.072 122.312 119.950 0.483 0.000 2.605 74 F HA 0.423 4.962 4.527 0.020 0.000 0.391 74 F C -0.479 175.747 175.800 0.711 0.000 1.429 74 F CA -1.406 56.992 58.000 0.663 0.000 1.138 74 F CB -0.339 39.087 39.000 0.711 0.000 1.198 74 F HN 0.569 nan 8.300 nan 0.000 0.516 75 N N 1.683 120.665 118.700 0.470 0.000 2.356 75 N HA -0.063 4.690 4.740 0.023 0.000 0.252 75 N C -0.738 174.812 175.510 0.066 0.000 1.241 75 N CA 0.605 53.824 53.050 0.282 0.000 0.861 75 N CB 0.318 38.895 38.487 0.150 0.000 1.075 75 N HN 0.275 nan 8.380 nan 0.000 0.461 76 F N 1.325 121.033 119.950 -0.403 0.000 2.436 76 F HA 0.395 4.935 4.527 0.021 0.000 0.340 76 F C -0.256 175.097 175.800 -0.745 0.000 1.113 76 F CA -0.656 56.768 58.000 -0.960 0.000 1.022 76 F CB 1.127 39.025 39.000 -1.836 0.000 1.128 76 F HN 0.186 nan 8.300 nan 0.000 0.466 77 T N 7.585 121.383 114.554 -1.261 0.000 2.848 77 T HA 0.565 4.929 4.350 0.023 0.000 0.285 77 T C -0.423 173.576 174.700 -1.170 0.000 0.995 77 T CA -0.412 61.085 62.100 -1.006 0.000 0.970 77 T CB 1.117 69.668 68.868 -0.527 0.000 0.976 77 T HN 0.408 nan 8.240 nan 0.000 0.441 78 I N 3.431 123.442 120.570 -0.931 0.000 2.354 78 I HA 0.373 4.557 4.170 0.023 0.000 0.292 78 I C 0.900 176.807 176.117 -0.351 0.000 0.989 78 I CA -0.721 60.239 61.300 -0.566 0.000 1.188 78 I CB 1.676 39.399 38.000 -0.461 0.000 1.342 78 I HN 0.625 nan 8.210 nan 0.000 0.457 79 T N 3.001 117.402 114.554 -0.255 0.000 2.875 79 T HA 0.632 4.996 4.350 0.023 0.000 0.284 79 T C 0.465 175.074 174.700 -0.151 0.000 0.995 79 T CA -0.232 61.756 62.100 -0.187 0.000 1.060 79 T CB 1.612 70.388 68.868 -0.154 0.000 0.967 79 T HN 1.026 nan 8.240 nan 0.000 0.476 80 A N 2.681 125.426 122.820 -0.125 0.000 2.251 80 A HA 0.022 4.356 4.320 0.023 0.000 0.283 80 A C 0.767 178.289 177.584 -0.104 0.000 1.415 80 A CA 0.449 52.425 52.037 -0.102 0.000 0.742 80 A CB -2.538 16.410 19.000 -0.087 0.000 1.151 80 A HN 2.112 nan 8.150 nan 0.000 0.354 81 S N 0.380 116.013 115.700 -0.111 0.000 2.573 81 S HA 0.480 4.964 4.470 0.023 0.000 0.277 81 S C 0.012 174.567 174.600 -0.076 0.000 1.346 81 S CA 0.271 58.409 58.200 -0.103 0.000 1.034 81 S CB 0.932 64.059 63.200 -0.121 0.000 0.879 81 S HN 0.802 nan 8.310 nan 0.000 0.528 82 Q N 0.580 120.344 119.800 -0.059 0.000 2.423 82 Q HA 0.420 4.774 4.340 0.023 0.000 0.278 82 Q C 0.894 176.872 176.000 -0.035 0.000 1.097 82 Q CA -1.006 54.769 55.803 -0.046 0.000 0.809 82 Q CB 1.885 30.598 28.738 -0.041 0.000 1.391 82 Q HN 0.451 nan 8.270 nan 0.000 0.428 83 V N 0.897 120.789 119.914 -0.036 0.000 2.278 83 V HA -0.275 3.859 4.120 0.023 0.000 0.251 83 V C 1.848 177.936 176.094 -0.011 0.000 1.062 83 V CA 2.013 64.293 62.300 -0.033 0.000 1.038 83 V CB -0.464 31.345 31.823 -0.024 0.000 0.646 83 V HN 0.686 nan 8.190 nan 0.000 0.447 84 V N 0.221 120.137 119.914 0.003 0.000 2.828 84 V HA -0.246 3.888 4.120 0.023 0.000 0.260 84 V C 1.948 178.080 176.094 0.063 0.000 1.101 84 V CA 1.933 64.247 62.300 0.024 0.000 1.123 84 V CB -0.785 31.048 31.823 0.018 0.000 0.704 84 V HN 0.639 nan 8.190 nan 0.000 0.493 85 D N -0.299 120.146 120.400 0.075 0.000 2.347 85 D HA 0.006 4.660 4.640 0.023 0.000 0.215 85 D C 1.043 177.457 176.300 0.190 0.000 0.976 85 D CA 0.257 54.360 54.000 0.172 0.000 0.884 85 D CB 0.060 40.947 40.800 0.144 0.000 0.915 85 D HN 0.389 nan 8.370 nan 0.000 0.526 86 S N 0.724 116.469 115.700 0.075 0.000 2.546 86 S HA 0.368 4.852 4.470 0.023 0.000 0.290 86 S C 0.338 174.967 174.600 0.049 0.000 1.262 86 S CA -0.196 58.029 58.200 0.042 0.000 1.083 86 S CB 0.882 64.063 63.200 -0.031 0.000 0.859 86 S HN 0.356 nan 8.310 nan 0.000 0.495 87 A N 3.206 126.065 122.820 0.066 0.000 2.483 87 A HA 0.605 4.938 4.320 0.023 0.000 0.294 87 A C -1.323 176.213 177.584 -0.080 0.000 1.077 87 A CA -0.759 51.224 52.037 -0.089 0.000 0.633 87 A CB 0.676 19.464 19.000 -0.353 0.000 1.318 87 A HN 0.513 nan 8.150 nan 0.000 0.455 88 V N 1.160 120.965 119.914 -0.182 0.000 2.364 88 V HA 0.417 4.551 4.120 0.023 0.000 0.272 88 V C -1.142 174.732 176.094 -0.366 0.000 1.036 88 V CA 0.041 62.217 62.300 -0.207 0.000 0.880 88 V CB 0.228 31.940 31.823 -0.186 0.000 0.991 88 V HN 0.631 nan 8.190 nan 0.000 0.460 89 Y N 4.548 124.732 120.300 -0.193 0.000 2.331 89 Y HA 0.605 5.168 4.550 0.023 0.000 0.338 89 Y C -0.291 175.579 175.900 -0.050 0.000 0.992 89 Y CA -0.500 57.603 58.100 0.005 0.000 1.121 89 Y CB 1.522 40.085 38.460 0.172 0.000 1.184 89 Y HN 0.508 nan 8.280 nan 0.000 0.469 90 F N 2.397 122.634 119.950 0.478 0.000 2.449 90 F HA 0.411 4.951 4.527 0.022 0.000 0.342 90 F C -0.091 175.755 175.800 0.076 0.000 1.127 90 F CA -1.038 57.153 58.000 0.318 0.000 0.975 90 F CB 1.040 40.250 39.000 0.350 0.000 1.146 90 F HN 0.410 nan 8.300 nan 0.000 0.444 91 c N 3.813 122.329 118.600 -0.139 0.000 2.350 91 c HA 0.932 5.515 4.570 0.023 0.000 0.348 91 c C -0.097 173.833 174.090 -0.266 0.000 1.260 91 c CA -0.137 55.774 56.329 -0.697 0.000 1.966 91 c CB -0.747 41.170 42.510 -0.988 0.000 2.380 91 c HN 0.930 nan 8.230 nan 0.000 0.535 92 A N 5.041 127.665 122.820 -0.327 0.000 2.539 92 A HA 0.804 5.138 4.320 0.023 0.000 0.296 92 A C -1.510 175.807 177.584 -0.445 0.000 1.073 92 A CA -0.530 51.245 52.037 -0.438 0.000 0.700 92 A CB 1.340 19.862 19.000 -0.797 0.000 1.296 92 A HN 1.148 nan 8.150 nan 0.000 0.405 93 L N 0.996 121.918 121.223 -0.502 0.000 2.381 93 L HA 0.926 5.280 4.340 0.023 0.000 0.268 93 L C -0.356 176.112 176.870 -0.670 0.000 0.997 93 L CA 0.131 54.618 54.840 -0.588 0.000 0.818 93 L CB 2.125 43.895 42.059 -0.483 0.000 1.310 93 L HN 0.996 nan 8.230 nan 0.000 0.416 94 S N 2.201 117.357 115.700 -0.906 0.000 2.542 94 S HA 0.757 5.241 4.470 0.023 0.000 0.276 94 S C -0.280 173.855 174.600 -0.774 0.000 1.148 94 S CA -0.125 57.552 58.200 -0.871 0.000 0.886 94 S CB 0.863 63.417 63.200 -1.076 0.000 1.109 94 S HN 1.216 nan 8.310 nan 0.000 0.458 95 G N 1.522 110.111 108.800 -0.351 0.000 2.683 95 G HA2 0.425 4.399 3.960 0.023 0.000 0.260 95 G HA3 0.425 4.399 3.960 0.023 0.000 0.260 95 G C 0.004 174.803 174.900 -0.169 0.000 1.238 95 G CA -0.214 44.817 45.100 -0.115 0.000 0.934 95 G HN 0.632 nan 8.290 nan 0.000 0.534 96 F N -1.355 118.394 119.950 -0.335 0.000 2.656 96 F HA 0.284 4.824 4.527 0.022 0.000 0.291 96 F C 0.570 176.126 175.800 -0.407 0.000 1.122 96 F CA 0.005 57.756 58.000 -0.416 0.000 1.427 96 F CB 0.007 38.587 39.000 -0.700 0.000 1.125 96 F HN 0.237 nan 8.300 nan 0.000 0.583 97 Y N 0.736 121.173 120.300 0.227 0.000 2.432 97 Y HA 0.155 4.719 4.550 0.023 0.000 0.322 97 Y C 1.707 177.661 175.900 0.090 0.000 1.246 97 Y CA -1.155 57.029 58.100 0.140 0.000 1.268 97 Y CB 0.193 38.719 38.460 0.110 0.000 1.276 97 Y HN -0.128 nan 8.280 nan 0.000 0.499 98 N N -0.208 118.626 118.700 0.224 0.000 2.104 98 N HA -0.224 4.529 4.740 0.023 0.000 0.190 98 N C 1.463 177.037 175.510 0.106 0.000 1.024 98 N CA 2.240 55.367 53.050 0.128 0.000 0.853 98 N CB -1.368 37.178 38.487 0.098 0.000 1.008 98 N HN 0.862 nan 8.380 nan 0.000 0.424 99 T N -2.104 112.522 114.554 0.120 0.000 2.897 99 T HA -0.116 4.248 4.350 0.023 0.000 0.271 99 T C 0.270 175.015 174.700 0.076 0.000 1.084 99 T CA 0.672 62.823 62.100 0.085 0.000 1.123 99 T CB -0.505 68.409 68.868 0.077 0.000 0.865 99 T HN 0.105 nan 8.240 nan 0.000 0.496 100 D N 2.264 122.722 120.400 0.097 0.000 2.390 100 D HA 0.261 4.915 4.640 0.023 0.000 0.249 100 D C 0.085 176.389 176.300 0.006 0.000 1.144 100 D CA 0.115 54.147 54.000 0.053 0.000 0.880 100 D CB 0.943 41.775 40.800 0.054 0.000 1.182 100 D HN 0.462 nan 8.370 nan 0.000 0.451 101 K N 0.945 121.334 120.400 -0.019 0.000 2.126 101 K HA 0.366 4.700 4.320 0.023 0.000 0.257 101 K C -0.236 176.311 176.600 -0.088 0.000 1.007 101 K CA -0.803 55.465 56.287 -0.033 0.000 0.928 101 K CB 1.003 33.488 32.500 -0.024 0.000 1.013 101 K HN 0.196 nan 8.250 nan 0.000 0.473 102 L N 3.577 124.754 121.223 -0.076 0.000 2.287 102 L HA 0.380 4.734 4.340 0.023 0.000 0.287 102 L C -1.264 175.525 176.870 -0.135 0.000 1.022 102 L CA -0.389 54.359 54.840 -0.153 0.000 0.814 102 L CB 0.949 42.957 42.059 -0.086 0.000 1.217 102 L HN 0.420 nan 8.230 nan 0.000 0.420 103 I N 5.508 125.933 120.570 -0.241 0.000 2.355 103 I HA 0.299 4.483 4.170 0.023 0.000 0.288 103 I C -0.477 175.504 176.117 -0.227 0.000 0.999 103 I CA -0.299 60.910 61.300 -0.151 0.000 1.163 103 I CB 0.738 38.657 38.000 -0.135 0.000 1.316 103 I HN 0.436 nan 8.210 nan 0.000 0.454 104 F N 3.226 123.132 119.950 -0.073 0.000 2.385 104 F HA 0.601 5.143 4.527 0.024 0.000 0.336 104 F C 1.393 177.195 175.800 0.004 0.000 1.100 104 F CA 0.034 58.001 58.000 -0.054 0.000 1.116 104 F CB 1.600 40.524 39.000 -0.127 0.000 1.166 104 F HN 0.564 nan 8.300 nan 0.000 0.511 105 G N 0.151 109.093 108.800 0.236 0.000 2.611 105 G HA2 0.195 4.169 3.960 0.023 0.000 0.273 105 G HA3 0.195 4.169 3.960 0.023 0.000 0.273 105 G C 0.710 175.793 174.900 0.304 0.000 1.305 105 G CA -0.055 45.170 45.100 0.208 0.000 1.010 105 G HN 0.645 nan 8.290 nan 0.000 0.509 106 T N -1.507 113.185 114.554 0.230 0.000 3.144 106 T HA 0.435 4.798 4.350 0.023 0.000 0.249 106 T C 1.062 175.904 174.700 0.235 0.000 1.089 106 T CA 1.245 63.480 62.100 0.224 0.000 0.989 106 T CB -1.171 67.780 68.868 0.138 0.000 0.992 106 T HN 2.239 nan 8.240 nan 0.000 0.540 107 G N 0.298 109.232 108.800 0.223 0.000 2.758 107 G HA2 -0.050 3.924 3.960 0.023 0.000 0.686 107 G HA3 -0.050 3.924 3.960 0.023 0.000 0.686 107 G C -0.585 174.285 174.900 -0.050 0.000 1.389 107 G CA -0.441 44.578 45.100 -0.136 0.000 0.845 107 G HN 0.733 nan 8.290 nan 0.000 0.572 108 T N 0.078 114.576 114.554 -0.094 0.000 3.237 108 T HA 0.522 4.886 4.350 0.023 0.000 0.319 108 T C 0.021 174.735 174.700 0.022 0.000 1.037 108 T CA -0.662 61.452 62.100 0.022 0.000 1.048 108 T CB 1.662 70.598 68.868 0.113 0.000 1.081 108 T HN 0.882 nan 8.240 nan 0.000 0.455 109 R N 2.982 123.492 120.500 0.017 0.000 2.234 109 R HA 0.583 4.937 4.340 0.023 0.000 0.324 109 R C -0.789 175.537 176.300 0.043 0.000 1.054 109 R CA -0.724 55.392 56.100 0.027 0.000 0.912 109 R CB 0.207 30.515 30.300 0.014 0.000 1.030 109 R HN 0.484 nan 8.270 nan 0.000 0.455 110 L N 4.464 125.739 121.223 0.087 0.000 2.265 110 L HA 0.317 4.671 4.340 0.023 0.000 0.289 110 L C -1.114 175.726 176.870 -0.049 0.000 1.033 110 L CA 0.150 55.005 54.840 0.026 0.000 0.814 110 L CB 1.559 43.658 42.059 0.067 0.000 1.203 110 L HN 0.689 nan 8.230 nan 0.000 0.423 111 Q N 4.968 124.662 119.800 -0.176 0.000 2.348 111 Q HA 0.509 4.863 4.340 0.023 0.000 0.265 111 Q C -1.173 174.449 176.000 -0.629 0.000 0.998 111 Q CA -0.784 54.787 55.803 -0.387 0.000 0.831 111 Q CB 2.452 30.928 28.738 -0.436 0.000 1.251 111 Q HN 0.495 nan 8.270 nan 0.000 0.456 112 V N 4.440 124.055 119.914 -0.499 0.000 2.347 112 V HA 0.411 4.545 4.120 0.023 0.000 0.280 112 V C -0.518 175.334 176.094 -0.404 0.000 1.021 112 V CA -0.444 61.616 62.300 -0.400 0.000 0.847 112 V CB 0.125 31.842 31.823 -0.177 0.000 0.990 112 V HN 0.594 nan 8.190 nan 0.000 0.444 113 F N 6.497 126.434 119.950 -0.021 0.000 2.399 113 F HA 0.581 5.123 4.527 0.024 0.000 0.328 113 F C -1.873 173.892 175.800 -0.058 0.000 1.084 113 F CA -2.606 55.372 58.000 -0.036 0.000 1.053 113 F CB 1.517 40.503 39.000 -0.024 0.000 1.209 113 F HN 0.295 nan 8.300 nan 0.000 0.502 114 P HA 0.008 nan 4.420 nan 0.000 0.281 114 P C -1.061 176.225 177.300 -0.023 0.000 1.249 114 P CA -0.504 62.594 63.100 -0.003 0.000 0.810 114 P CB 0.866 32.521 31.700 -0.075 0.000 1.008 115 N N 3.093 121.766 118.700 -0.044 0.000 2.508 115 N HA 0.089 4.843 4.740 0.023 0.000 0.253 115 N C -0.281 175.177 175.510 -0.085 0.000 1.145 115 N CA -0.267 52.754 53.050 -0.048 0.000 0.973 115 N CB -0.152 38.313 38.487 -0.037 0.000 1.305 115 N HN 0.234 nan 8.380 nan 0.000 0.506 116 I N 3.345 123.852 120.570 -0.104 0.000 2.483 116 I HA -0.045 4.139 4.170 0.023 0.000 0.291 116 I C 1.573 177.639 176.117 -0.086 0.000 1.112 116 I CA 0.242 61.459 61.300 -0.139 0.000 1.350 116 I CB 0.695 38.592 38.000 -0.171 0.000 1.419 116 I HN 0.462 nan 8.210 nan 0.000 0.523 117 Q N 4.542 124.296 119.800 -0.077 0.000 2.049 117 Q HA -0.006 4.347 4.340 0.023 0.000 0.198 117 Q C 0.281 176.269 176.000 -0.020 0.000 0.971 117 Q CA 1.571 57.350 55.803 -0.038 0.000 0.833 117 Q CB 0.239 28.961 28.738 -0.027 0.000 0.896 117 Q HN 0.514 nan 8.270 nan 0.000 0.434 118 N N 0.979 119.670 118.700 -0.014 0.000 2.976 118 N HA 0.266 5.020 4.740 0.023 0.000 0.255 118 N C -2.674 172.843 175.510 0.011 0.000 1.312 118 N CA -1.176 51.881 53.050 0.012 0.000 0.897 118 N CB 1.272 39.783 38.487 0.042 0.000 1.184 118 N HN 0.072 nan 8.380 nan 0.000 0.497 119 P HA 0.113 nan 4.420 nan 0.000 0.267 119 P C -0.281 177.036 177.300 0.028 0.000 1.209 119 P CA 0.179 63.279 63.100 -0.000 0.000 0.763 119 P CB 0.793 32.500 31.700 0.011 0.000 0.816 120 D N 3.578 123.999 120.400 0.036 0.000 2.739 120 D HA 0.171 4.825 4.640 0.023 0.000 0.335 120 D C -2.467 173.882 176.300 0.081 0.000 1.216 120 D CA -2.091 51.946 54.000 0.061 0.000 0.808 120 D CB 0.398 41.241 40.800 0.072 0.000 1.121 120 D HN 0.166 nan 8.370 nan 0.000 0.499 121 P HA 0.319 nan 4.420 nan 0.000 0.267 121 P C -0.818 176.548 177.300 0.111 0.000 1.205 121 P CA -0.078 63.103 63.100 0.136 0.000 0.765 121 P CB 1.325 33.157 31.700 0.219 0.000 0.828 122 A N 3.050 125.885 122.820 0.025 0.000 2.612 122 A HA 0.577 4.911 4.320 0.023 0.000 0.293 122 A C -1.372 175.967 177.584 -0.409 0.000 1.075 122 A CA -0.583 51.298 52.037 -0.259 0.000 0.680 122 A CB 1.499 20.295 19.000 -0.340 0.000 1.279 122 A HN 0.239 nan 8.150 nan 0.000 0.411 123 V N 2.095 121.537 119.914 -0.788 0.000 2.350 123 V HA 0.467 4.600 4.120 0.023 0.000 0.285 123 V C -1.344 174.464 176.094 -0.477 0.000 1.014 123 V CA -0.329 61.644 62.300 -0.545 0.000 0.831 123 V CB 0.342 31.768 31.823 -0.661 0.000 1.000 123 V HN 0.711 nan 8.190 nan 0.000 0.433 124 Y N 2.222 122.533 120.300 0.019 0.000 2.457 124 Y HA 0.571 5.135 4.550 0.023 0.000 0.333 124 Y C 0.377 176.322 175.900 0.076 0.000 1.119 124 Y CA -0.906 57.214 58.100 0.032 0.000 1.143 124 Y CB 1.536 40.036 38.460 0.066 0.000 1.230 124 Y HN 0.577 nan 8.280 nan 0.000 0.469 125 Q N 2.347 122.288 119.800 0.236 0.000 2.347 125 Q HA 0.508 4.861 4.340 0.023 0.000 0.262 125 Q C -1.947 174.145 176.000 0.153 0.000 0.980 125 Q CA -0.716 55.190 55.803 0.171 0.000 0.867 125 Q CB 0.635 29.444 28.738 0.117 0.000 1.242 125 Q HN 0.670 nan 8.270 nan 0.000 0.453 126 L N 4.382 125.696 121.223 0.152 0.000 2.262 126 L HA 0.425 4.779 4.340 0.023 0.000 0.288 126 L C 0.370 177.294 176.870 0.091 0.000 1.035 126 L CA -0.030 54.875 54.840 0.109 0.000 0.820 126 L CB 1.110 43.231 42.059 0.104 0.000 1.204 126 L HN 0.606 nan 8.230 nan 0.000 0.424 127 R N 1.407 121.948 120.500 0.069 0.000 2.863 127 R HA 0.075 4.429 4.340 0.023 0.000 0.273 127 R C -0.531 175.794 176.300 0.041 0.000 1.057 127 R CA -0.301 55.833 56.100 0.057 0.000 1.191 127 R CB 0.563 30.890 30.300 0.044 0.000 1.104 127 R HN 0.580 nan 8.270 nan 0.000 0.519 128 D N -0.498 119.923 120.400 0.035 0.000 2.478 128 D HA 0.124 4.778 4.640 0.023 0.000 0.274 128 D C -0.183 176.124 176.300 0.011 0.000 1.234 128 D CA 0.022 54.034 54.000 0.020 0.000 1.069 128 D CB 0.473 41.288 40.800 0.023 0.000 1.113 128 D HN 0.476 nan 8.370 nan 0.000 0.571 129 S N -0.836 114.866 115.700 0.003 0.000 3.711 129 S HA -0.192 4.292 4.470 0.023 0.000 0.374 129 S C 1.154 175.756 174.600 0.003 0.000 0.969 129 S CA 0.668 58.866 58.200 -0.003 0.000 1.198 129 S CB -0.815 62.375 63.200 -0.016 0.000 0.903 129 S HN 0.515 nan 8.310 nan 0.000 0.493 130 K N 1.876 122.281 120.400 0.009 0.000 2.071 130 K HA -0.077 4.257 4.320 0.023 0.000 0.217 130 K C 0.733 177.342 176.600 0.016 0.000 1.054 130 K CA 2.093 58.389 56.287 0.015 0.000 0.937 130 K CB -0.565 31.943 32.500 0.014 0.000 0.719 130 K HN 0.484 nan 8.250 nan 0.000 0.454 131 S N 0.995 116.700 115.700 0.009 0.000 3.007 131 S HA 0.071 4.554 4.470 0.023 0.000 0.312 131 S C -0.744 173.863 174.600 0.012 0.000 1.068 131 S CA 0.116 58.322 58.200 0.010 0.000 1.597 131 S CB -0.549 62.653 63.200 0.003 0.000 1.495 131 S HN 0.373 nan 8.310 nan 0.000 0.612 132 S N 1.068 116.783 115.700 0.024 0.000 2.655 132 S HA 0.275 4.758 4.470 0.023 0.000 0.266 132 S C 0.405 175.034 174.600 0.047 0.000 1.149 132 S CA -0.934 57.288 58.200 0.036 0.000 0.818 132 S CB 0.866 64.091 63.200 0.042 0.000 1.130 132 S HN 0.401 nan 8.310 nan 0.000 0.476 133 D N 0.385 120.822 120.400 0.062 0.000 2.110 133 D HA 0.157 4.811 4.640 0.023 0.000 0.202 133 D C 0.934 177.282 176.300 0.079 0.000 0.975 133 D CA 1.324 55.363 54.000 0.065 0.000 0.839 133 D CB 0.282 41.122 40.800 0.066 0.000 0.996 133 D HN 0.322 nan 8.370 nan 0.000 0.464 134 K N -1.259 119.204 120.400 0.105 0.000 3.271 134 K HA 0.254 4.587 4.320 0.023 0.000 0.309 134 K C -0.103 176.578 176.600 0.136 0.000 0.985 134 K CA -0.421 55.943 56.287 0.128 0.000 1.306 134 K CB 1.180 33.785 32.500 0.175 0.000 3.443 134 K HN -0.015 nan 8.250 nan 0.000 1.110 135 S N -0.976 114.841 115.700 0.194 0.000 2.973 135 S HA 0.582 5.066 4.470 0.023 0.000 0.317 135 S C -1.759 172.998 174.600 0.260 0.000 1.196 135 S CA -0.687 57.624 58.200 0.185 0.000 0.894 135 S CB 1.519 64.816 63.200 0.163 0.000 1.292 135 S HN 0.098 nan 8.310 nan 0.000 0.614 136 V N 1.040 121.094 119.914 0.233 0.000 2.540 136 V HA 0.518 4.652 4.120 0.023 0.000 0.302 136 V C -0.605 175.672 176.094 0.307 0.000 1.035 136 V CA -0.622 61.850 62.300 0.287 0.000 0.873 136 V CB 1.112 33.026 31.823 0.152 0.000 0.992 136 V HN 1.032 nan 8.190 nan 0.000 0.428 137 c N 5.850 124.688 118.600 0.397 0.000 2.330 137 c HA 0.642 5.226 4.570 0.023 0.000 0.344 137 c C -0.067 174.276 174.090 0.423 0.000 1.273 137 c CA -0.592 55.953 56.329 0.360 0.000 1.879 137 c CB 0.668 43.369 42.510 0.318 0.000 2.376 137 c HN 0.690 nan 8.230 nan 0.000 0.534 138 L N 4.702 126.150 121.223 0.375 0.000 2.325 138 L HA 0.626 4.979 4.340 0.023 0.000 0.281 138 L C -0.951 176.130 176.870 0.352 0.000 1.004 138 L CA -0.168 54.894 54.840 0.370 0.000 0.823 138 L CB 0.684 42.928 42.059 0.308 0.000 1.236 138 L HN 0.610 nan 8.230 nan 0.000 0.415 139 F N 5.048 125.059 119.950 0.102 0.000 2.361 139 F HA 0.727 5.268 4.527 0.023 0.000 0.364 139 F C -0.232 175.660 175.800 0.152 0.000 1.117 139 F CA -0.107 57.814 58.000 -0.132 0.000 1.071 139 F CB 1.125 39.648 39.000 -0.796 0.000 1.188 139 F HN 0.607 nan 8.300 nan 0.000 0.464 140 T N 3.296 117.772 114.554 -0.129 0.000 2.812 140 T HA 0.347 4.711 4.350 0.023 0.000 0.294 140 T C -0.623 173.971 174.700 -0.175 0.000 1.159 140 T CA -0.244 61.779 62.100 -0.129 0.000 1.008 140 T CB 1.105 70.015 68.868 0.070 0.000 1.289 140 T HN 0.559 nan 8.240 nan 0.000 0.514 141 D N -0.116 120.112 120.400 -0.286 0.000 3.070 141 D HA -0.151 4.503 4.640 0.023 0.000 0.220 141 D C 0.123 176.294 176.300 -0.216 0.000 1.176 141 D CA 1.486 55.367 54.000 -0.198 0.000 0.924 141 D CB -1.986 38.834 40.800 0.033 0.000 1.124 141 D HN 0.513 nan 8.370 nan 0.000 0.411 142 F N 1.028 120.796 119.950 -0.304 0.000 2.399 142 F HA 0.430 4.971 4.527 0.023 0.000 0.313 142 F C 1.010 176.693 175.800 -0.195 0.000 1.202 142 F CA -1.136 56.713 58.000 -0.252 0.000 1.192 142 F CB 0.472 39.245 39.000 -0.377 0.000 1.256 142 F HN -0.191 nan 8.300 nan 0.000 0.558 143 D N -0.444 119.999 120.400 0.072 0.000 2.348 143 D HA 0.118 4.771 4.640 0.023 0.000 0.249 143 D C 0.462 176.782 176.300 0.033 0.000 1.110 143 D CA -0.674 53.314 54.000 -0.021 0.000 0.967 143 D CB 1.407 42.208 40.800 0.001 0.000 1.139 143 D HN 0.569 nan 8.370 nan 0.000 0.466 144 S N -0.075 115.584 115.700 -0.068 0.000 2.584 144 S HA -0.126 4.358 4.470 0.023 0.000 0.240 144 S C 1.483 175.996 174.600 -0.145 0.000 0.975 144 S CA 0.489 58.602 58.200 -0.145 0.000 0.949 144 S CB -0.161 62.984 63.200 -0.091 0.000 0.761 144 S HN 0.422 nan 8.310 nan 0.000 0.536 145 Q N 1.024 120.803 119.800 -0.033 0.000 2.369 145 Q HA 0.052 4.406 4.340 0.023 0.000 0.206 145 Q C 0.614 176.597 176.000 -0.028 0.000 0.963 145 Q CA 0.598 56.386 55.803 -0.025 0.000 0.894 145 Q CB -0.653 28.088 28.738 0.006 0.000 0.965 145 Q HN 0.461 nan 8.270 nan 0.000 0.475 146 T N 2.300 116.855 114.554 0.002 0.000 2.910 146 T HA 0.322 4.686 4.350 0.023 0.000 0.293 146 T C 0.210 174.866 174.700 -0.073 0.000 1.015 146 T CA -0.591 61.485 62.100 -0.041 0.000 1.094 146 T CB 0.675 69.461 68.868 -0.137 0.000 0.968 146 T HN 0.031 nan 8.240 nan 0.000 0.521 147 N N 1.227 119.888 118.700 -0.066 0.000 2.321 147 N HA 0.488 5.242 4.740 0.023 0.000 0.299 147 N C -0.983 174.516 175.510 -0.019 0.000 1.048 147 N CA -0.595 52.433 53.050 -0.036 0.000 0.836 147 N CB 1.958 40.438 38.487 -0.011 0.000 1.269 147 N HN 0.305 nan 8.380 nan 0.000 0.486 148 V N 0.884 120.816 119.914 0.029 0.000 2.481 148 V HA 0.463 4.597 4.120 0.023 0.000 0.286 148 V C 0.222 176.375 176.094 0.099 0.000 1.042 148 V CA -0.499 61.852 62.300 0.086 0.000 0.928 148 V CB 1.320 33.243 31.823 0.166 0.000 0.986 148 V HN 0.615 nan 8.190 nan 0.000 0.462 149 S N 3.550 119.311 115.700 0.102 0.000 2.482 149 S HA 0.409 4.893 4.470 0.023 0.000 0.303 149 S C -0.545 174.091 174.600 0.060 0.000 1.091 149 S CA -0.864 57.376 58.200 0.067 0.000 1.057 149 S CB 1.529 64.752 63.200 0.037 0.000 1.031 149 S HN 0.710 nan 8.310 nan 0.000 0.485 150 Q N 2.442 122.264 119.800 0.036 0.000 2.263 150 Q HA 0.120 4.474 4.340 0.023 0.000 0.270 150 Q C 0.520 176.498 176.000 -0.038 0.000 1.104 150 Q CA -0.081 55.722 55.803 -0.001 0.000 0.909 150 Q CB 0.335 29.071 28.738 -0.003 0.000 1.214 150 Q HN 0.800 nan 8.270 nan 0.000 0.400 151 S N 2.268 117.925 115.700 -0.072 0.000 2.579 151 S HA 0.090 4.574 4.470 0.023 0.000 0.275 151 S C 1.119 175.655 174.600 -0.106 0.000 1.345 151 S CA -0.595 57.553 58.200 -0.087 0.000 1.031 151 S CB 1.230 64.367 63.200 -0.106 0.000 0.892 151 S HN 0.481 nan 8.310 nan 0.000 0.529 152 K N 0.533 120.881 120.400 -0.088 0.000 2.160 152 K HA -0.111 4.223 4.320 0.023 0.000 0.206 152 K C 0.334 176.864 176.600 -0.117 0.000 1.047 152 K CA 1.081 57.316 56.287 -0.086 0.000 0.930 152 K CB -0.571 31.889 32.500 -0.066 0.000 0.720 152 K HN 0.757 nan 8.250 nan 0.000 0.450 153 D N -0.006 120.309 120.400 -0.143 0.000 2.455 153 D HA -0.039 4.615 4.640 0.023 0.000 0.241 153 D C 0.875 177.022 176.300 -0.256 0.000 1.138 153 D CA 0.293 54.188 54.000 -0.176 0.000 0.877 153 D CB 1.408 42.104 40.800 -0.174 0.000 1.187 153 D HN -0.089 nan 8.370 nan 0.000 0.451 154 S N 2.417 117.980 115.700 -0.228 0.000 2.383 154 S HA -0.173 4.311 4.470 0.023 0.000 0.227 154 S C 0.845 175.186 174.600 -0.432 0.000 1.026 154 S CA 1.107 59.156 58.200 -0.252 0.000 0.981 154 S CB 0.036 63.146 63.200 -0.150 0.000 0.818 154 S HN 0.509 nan 8.310 nan 0.000 0.472 155 D N 0.233 120.365 120.400 -0.446 0.000 2.615 155 D HA 0.281 4.935 4.640 0.023 0.000 0.236 155 D C -1.293 174.525 176.300 -0.804 0.000 1.233 155 D CA -0.010 53.623 54.000 -0.611 0.000 0.829 155 D CB 0.911 41.578 40.800 -0.221 0.000 1.024 155 D HN 0.078 nan 8.370 nan 0.000 0.490 156 V N 1.877 121.259 119.914 -0.888 0.000 2.350 156 V HA 0.324 4.458 4.120 0.023 0.000 0.285 156 V C -0.825 174.722 176.094 -0.913 0.000 1.014 156 V CA -0.824 60.991 62.300 -0.808 0.000 0.831 156 V CB 0.497 32.048 31.823 -0.453 0.000 1.000 156 V HN 0.064 nan 8.190 nan 0.000 0.433 157 Y N 4.983 124.799 120.300 -0.807 0.000 2.330 157 Y HA 0.700 5.264 4.550 0.023 0.000 0.336 157 Y C 0.139 175.667 175.900 -0.619 0.000 1.036 157 Y CA -0.815 56.769 58.100 -0.861 0.000 1.125 157 Y CB 1.526 39.041 38.460 -1.575 0.000 1.194 157 Y HN 0.430 nan 8.280 nan 0.000 0.469 158 I N 3.429 123.922 120.570 -0.129 0.000 2.468 158 I HA 0.214 4.398 4.170 0.023 0.000 0.285 158 I C -0.041 176.195 176.117 0.199 0.000 1.039 158 I CA -0.695 60.654 61.300 0.081 0.000 1.074 158 I CB 1.936 39.972 38.000 0.060 0.000 1.228 158 I HN 0.709 nan 8.210 nan 0.000 0.436 159 T N 0.837 115.589 114.554 0.331 0.000 2.816 159 T HA 0.262 4.626 4.350 0.023 0.000 0.282 159 T C -0.050 174.811 174.700 0.269 0.000 0.993 159 T CA -0.496 61.787 62.100 0.305 0.000 0.994 159 T CB 1.771 70.842 68.868 0.338 0.000 1.025 159 T HN 0.406 nan 8.240 nan 0.000 0.529 160 D N -0.189 120.344 120.400 0.220 0.000 2.433 160 D HA 0.238 4.892 4.640 0.023 0.000 0.255 160 D C 0.265 176.695 176.300 0.215 0.000 1.226 160 D CA -0.630 53.490 54.000 0.200 0.000 1.015 160 D CB 0.721 41.622 40.800 0.169 0.000 1.091 160 D HN 0.777 nan 8.370 nan 0.000 0.527 161 K N -0.757 119.765 120.400 0.204 0.000 2.258 161 K HA 0.379 4.712 4.320 0.023 0.000 0.264 161 K C -0.774 175.928 176.600 0.170 0.000 1.007 161 K CA -0.669 55.748 56.287 0.217 0.000 0.941 161 K CB 0.901 33.543 32.500 0.236 0.000 0.966 161 K HN 0.295 nan 8.250 nan 0.000 0.480 162 C N 1.870 121.241 119.300 0.119 0.000 2.783 162 C HA 0.467 4.941 4.460 0.023 0.000 0.312 162 C C -1.246 173.765 174.990 0.034 0.000 1.182 162 C CA -0.593 58.482 59.018 0.095 0.000 1.432 162 C CB 1.526 29.321 27.740 0.092 0.000 1.933 162 C HN 0.666 nan 8.230 nan 0.000 0.473 163 V N 6.691 126.631 119.914 0.044 0.000 2.328 163 V HA 0.357 4.491 4.120 0.023 0.000 0.278 163 V C 0.107 176.193 176.094 -0.014 0.000 1.021 163 V CA -0.479 61.822 62.300 0.000 0.000 0.838 163 V CB 1.067 32.914 31.823 0.041 0.000 0.999 163 V HN 0.764 nan 8.190 nan 0.000 0.447 164 L N 3.736 124.933 121.223 -0.045 0.000 2.418 164 L HA 0.574 4.928 4.340 0.023 0.000 0.265 164 L C -0.375 176.480 176.870 -0.025 0.000 1.143 164 L CA 0.464 55.294 54.840 -0.016 0.000 0.809 164 L CB 1.602 43.660 42.059 -0.002 0.000 1.124 164 L HN 0.725 nan 8.230 nan 0.000 0.456 165 D N 3.647 124.056 120.400 0.015 0.000 2.328 165 D HA 0.197 4.851 4.640 0.023 0.000 0.243 165 D C -0.547 175.792 176.300 0.064 0.000 1.324 165 D CA -0.252 53.761 54.000 0.022 0.000 0.966 165 D CB 0.625 41.426 40.800 0.002 0.000 1.324 165 D HN 0.360 nan 8.370 nan 0.000 0.549 166 M N 3.337 123.018 119.600 0.135 0.000 2.821 166 M HA 0.192 4.685 4.480 0.023 0.000 0.305 166 M C 1.640 177.996 176.300 0.093 0.000 1.466 166 M CA -0.153 55.220 55.300 0.122 0.000 1.526 166 M CB 0.647 33.345 32.600 0.163 0.000 1.321 166 M HN 0.227 nan 8.290 nan 0.000 0.492 167 R N 0.576 121.107 120.500 0.053 0.000 2.105 167 R HA -0.135 4.219 4.340 0.023 0.000 0.239 167 R C 2.035 178.354 176.300 0.031 0.000 1.135 167 R CA 1.939 58.061 56.100 0.036 0.000 0.967 167 R CB 0.074 30.387 30.300 0.021 0.000 0.861 167 R HN 0.565 nan 8.270 nan 0.000 0.442 168 S N -0.030 115.684 115.700 0.024 0.000 2.370 168 S HA -0.135 4.349 4.470 0.023 0.000 0.226 168 S C 1.519 176.129 174.600 0.016 0.000 1.033 168 S CA 1.571 59.779 58.200 0.013 0.000 1.011 168 S CB -0.027 63.174 63.200 0.001 0.000 0.852 168 S HN 0.340 nan 8.310 nan 0.000 0.457 169 M N 0.459 120.077 119.600 0.031 0.000 2.431 169 M HA 0.173 4.667 4.480 0.023 0.000 0.237 169 M C -0.372 175.984 176.300 0.092 0.000 1.130 169 M CA 0.015 55.337 55.300 0.037 0.000 1.002 169 M CB 0.170 32.766 32.600 -0.007 0.000 1.524 169 M HN -0.086 nan 8.290 nan 0.000 0.482 170 D N 1.571 122.021 120.400 0.083 0.000 2.755 170 D HA -0.229 4.425 4.640 0.023 0.000 0.227 170 D C -1.141 175.239 176.300 0.132 0.000 1.211 170 D CA 0.995 55.042 54.000 0.078 0.000 0.663 170 D CB -0.686 40.140 40.800 0.043 0.000 0.983 170 D HN 0.385 nan 8.370 nan 0.000 0.407 171 F N 0.244 120.178 119.950 -0.027 0.000 2.539 171 F HA 0.498 5.039 4.527 0.023 0.000 0.318 171 F C -0.595 175.182 175.800 -0.038 0.000 1.135 171 F CA -0.854 57.126 58.000 -0.033 0.000 0.915 171 F CB 1.263 40.243 39.000 -0.033 0.000 1.176 171 F HN -0.280 nan 8.300 nan 0.000 0.440 172 K N 3.700 123.688 120.400 -0.686 0.000 2.316 172 K HA 0.705 5.039 4.320 0.023 0.000 0.251 172 K C -1.300 174.800 176.600 -0.833 0.000 0.934 172 K CA -0.915 55.051 56.287 -0.535 0.000 0.802 172 K CB 2.168 34.496 32.500 -0.286 0.000 1.171 172 K HN 0.660 nan 8.250 nan 0.000 0.426 173 S N 1.380 116.778 115.700 -0.503 0.000 2.548 173 S HA 0.451 4.935 4.470 0.023 0.000 0.276 173 S C -0.845 173.550 174.600 -0.342 0.000 1.129 173 S CA -1.173 56.764 58.200 -0.440 0.000 0.931 173 S CB 1.115 64.175 63.200 -0.233 0.000 1.068 173 S HN 0.440 nan 8.310 nan 0.000 0.480 174 N N 1.733 120.117 118.700 -0.527 0.000 2.483 174 N HA 0.706 5.460 4.740 0.023 0.000 0.269 174 N C -0.185 174.926 175.510 -0.665 0.000 1.209 174 N CA -0.223 52.442 53.050 -0.643 0.000 0.969 174 N CB 1.551 39.412 38.487 -1.043 0.000 1.173 174 N HN 0.960 nan 8.380 nan 0.000 0.475 175 S N -1.342 114.164 115.700 -0.323 0.000 2.588 175 S HA 0.886 5.370 4.470 0.023 0.000 0.269 175 S C -1.524 173.184 174.600 0.179 0.000 1.157 175 S CA -0.949 57.219 58.200 -0.053 0.000 0.824 175 S CB 1.760 64.964 63.200 0.007 0.000 1.126 175 S HN 0.732 nan 8.310 nan 0.000 0.464 176 A N 0.463 123.434 122.820 0.252 0.000 2.574 176 A HA 0.800 5.134 4.320 0.023 0.000 0.297 176 A C -1.575 176.253 177.584 0.406 0.000 1.062 176 A CA -0.739 51.494 52.037 0.327 0.000 0.686 176 A CB 1.708 20.915 19.000 0.345 0.000 1.285 176 A HN 1.290 nan 8.150 nan 0.000 0.403 177 V N 1.006 121.191 119.914 0.450 0.000 2.531 177 V HA 0.774 4.908 4.120 0.023 0.000 0.301 177 V C 0.155 176.617 176.094 0.613 0.000 1.034 177 V CA 0.049 62.647 62.300 0.496 0.000 0.865 177 V CB 1.553 33.583 31.823 0.344 0.000 0.995 177 V HN 1.578 nan 8.190 nan 0.000 0.424 178 A N 5.174 128.363 122.820 0.616 0.000 2.386 178 A HA 1.007 5.340 4.320 0.023 0.000 0.311 178 A C -1.292 176.654 177.584 0.603 0.000 1.068 178 A CA -0.579 51.733 52.037 0.460 0.000 0.743 178 A CB 1.355 20.386 19.000 0.052 0.000 1.258 178 A HN 1.315 nan 8.150 nan 0.000 0.429 179 W N 0.805 122.168 121.300 0.104 0.000 3.074 179 W HA 0.792 5.466 4.660 0.023 0.000 0.332 179 W C -0.901 175.336 176.519 -0.470 0.000 1.253 179 W CA -0.453 56.857 57.345 -0.058 0.000 1.180 179 W CB 1.042 30.528 29.460 0.043 0.000 1.445 179 W HN 1.097 nan 8.180 nan 0.000 0.573 180 S N -0.091 115.233 115.700 -0.626 0.000 2.558 180 S HA 0.171 4.655 4.470 0.023 0.000 0.277 180 S C -0.142 174.321 174.600 -0.228 0.000 1.143 180 S CA -0.168 57.629 58.200 -0.671 0.000 0.865 180 S CB 0.750 63.166 63.200 -1.307 0.000 1.102 180 S HN 0.807 nan 8.310 nan 0.000 0.454 181 N N 2.375 121.035 118.700 -0.067 0.000 2.376 181 N HA 0.057 4.811 4.740 0.023 0.000 0.177 181 N C -0.179 175.334 175.510 0.005 0.000 1.024 181 N CA 0.146 53.209 53.050 0.021 0.000 0.893 181 N CB -0.105 38.417 38.487 0.058 0.000 0.980 181 N HN 0.280 nan 8.380 nan 0.000 0.439 182 K N 1.650 122.021 120.400 -0.048 0.000 2.405 182 K HA 0.013 4.347 4.320 0.023 0.000 0.276 182 K C 0.728 177.364 176.600 0.060 0.000 1.099 182 K CA 0.205 56.485 56.287 -0.011 0.000 1.120 182 K CB 0.287 32.758 32.500 -0.047 0.000 0.877 182 K HN 0.186 nan 8.250 nan 0.000 0.472 183 S N 2.669 118.403 115.700 0.057 0.000 2.390 183 S HA -0.265 4.219 4.470 0.023 0.000 0.234 183 S C 1.147 175.806 174.600 0.098 0.000 1.063 183 S CA 2.270 60.514 58.200 0.073 0.000 1.108 183 S CB -0.330 62.898 63.200 0.046 0.000 0.975 183 S HN 0.830 nan 8.310 nan 0.000 0.442 184 D N 0.155 120.604 120.400 0.082 0.000 2.348 184 D HA -0.010 4.643 4.640 0.023 0.000 0.248 184 D C 0.151 176.521 176.300 0.116 0.000 1.142 184 D CA -0.107 53.935 54.000 0.071 0.000 0.904 184 D CB -0.741 40.081 40.800 0.037 0.000 0.901 184 D HN 0.430 nan 8.370 nan 0.000 0.523 185 F N 1.089 121.028 119.950 -0.018 0.000 2.504 185 F HA 0.372 4.912 4.527 0.023 0.000 0.369 185 F C 0.092 175.886 175.800 -0.010 0.000 1.082 185 F CA -0.615 57.371 58.000 -0.024 0.000 1.216 185 F CB 0.504 39.498 39.000 -0.010 0.000 1.108 185 F HN 0.059 nan 8.300 nan 0.000 0.554 186 A N 5.321 127.837 122.820 -0.507 0.000 2.393 186 A HA 0.353 4.687 4.320 0.023 0.000 0.306 186 A C 0.316 177.530 177.584 -0.617 0.000 1.050 186 A CA -0.751 51.032 52.037 -0.424 0.000 0.724 186 A CB 0.818 19.692 19.000 -0.210 0.000 1.248 186 A HN 1.014 nan 8.150 nan 0.000 0.424 187 c N 1.302 119.666 118.600 -0.394 0.000 2.403 187 c HA -0.115 4.468 4.570 0.023 0.000 0.277 187 c C 3.067 177.119 174.090 -0.064 0.000 1.248 187 c CA 1.970 58.161 56.329 -0.230 0.000 1.762 187 c CB -1.300 41.195 42.510 -0.025 0.000 2.014 187 c HN 0.958 nan 8.230 nan 0.000 0.486 188 A N 1.580 124.372 122.820 -0.047 0.000 1.940 188 A HA -0.222 4.111 4.320 0.023 0.000 0.219 188 A C 1.930 179.438 177.584 -0.126 0.000 1.176 188 A CA 2.064 54.062 52.037 -0.065 0.000 0.631 188 A CB -0.812 18.078 19.000 -0.183 0.000 0.814 188 A HN 0.904 nan 8.150 nan 0.000 0.446 189 N N -0.682 117.905 118.700 -0.189 0.000 2.353 189 N HA 0.191 4.945 4.740 0.023 0.000 0.185 189 N C 1.656 177.041 175.510 -0.208 0.000 1.098 189 N CA 0.836 53.779 53.050 -0.178 0.000 0.872 189 N CB -0.061 38.331 38.487 -0.157 0.000 0.970 189 N HN 0.313 nan 8.380 nan 0.000 0.467 190 A N 1.336 123.957 122.820 -0.332 0.000 1.908 190 A HA -0.072 4.262 4.320 0.023 0.000 0.218 190 A C 0.608 177.815 177.584 -0.629 0.000 1.181 190 A CA 0.963 52.695 52.037 -0.509 0.000 0.627 190 A CB -0.664 17.902 19.000 -0.724 0.000 0.818 190 A HN 0.351 nan 8.150 nan 0.000 0.445 191 F N -0.354 119.545 119.950 -0.086 0.000 2.664 191 F HA 0.313 4.854 4.527 0.023 0.000 0.322 191 F C 0.774 176.492 175.800 -0.136 0.000 1.324 191 F CA -0.639 57.272 58.000 -0.148 0.000 1.154 191 F CB 0.394 39.191 39.000 -0.338 0.000 1.236 191 F HN 0.046 nan 8.300 nan 0.000 0.532 192 N N -0.060 118.633 118.700 -0.012 0.000 2.415 192 N HA -0.047 4.707 4.740 0.023 0.000 0.174 192 N C 1.357 176.851 175.510 -0.027 0.000 1.048 192 N CA 0.540 53.570 53.050 -0.033 0.000 0.895 192 N CB -0.056 38.393 38.487 -0.063 0.000 1.036 192 N HN 0.392 nan 8.380 nan 0.000 0.449 193 N N -0.115 118.572 118.700 -0.023 0.000 2.461 193 N HA 0.098 4.852 4.740 0.023 0.000 0.188 193 N C -0.431 175.081 175.510 0.003 0.000 1.134 193 N CA 0.051 53.091 53.050 -0.017 0.000 0.878 193 N CB 0.306 38.776 38.487 -0.027 0.000 0.972 193 N HN -0.010 nan 8.380 nan 0.000 0.456 194 S N -0.202 115.507 115.700 0.014 0.000 2.739 194 S HA 0.512 4.996 4.470 0.023 0.000 0.306 194 S C -0.344 174.238 174.600 -0.031 0.000 1.115 194 S CA -0.609 57.592 58.200 0.002 0.000 0.985 194 S CB 1.657 64.867 63.200 0.017 0.000 1.133 194 S HN 0.048 nan 8.310 nan 0.000 0.541 195 I N 2.682 123.226 120.570 -0.045 0.000 2.330 195 I HA 0.406 4.590 4.170 0.023 0.000 0.286 195 I C -0.437 175.634 176.117 -0.076 0.000 1.025 195 I CA -0.242 61.030 61.300 -0.047 0.000 1.197 195 I CB 0.359 38.343 38.000 -0.027 0.000 1.358 195 I HN 0.455 nan 8.210 nan 0.000 0.467 196 I N 4.601 125.119 120.570 -0.086 0.000 2.603 196 I HA 0.696 4.880 4.170 0.023 0.000 0.300 196 I C -2.486 173.635 176.117 0.006 0.000 1.017 196 I CA -2.517 58.727 61.300 -0.093 0.000 1.098 196 I CB 1.084 38.916 38.000 -0.279 0.000 1.279 196 I HN 0.208 nan 8.210 nan 0.000 0.437 197 P HA 0.047 nan 4.420 nan 0.000 0.266 197 P C -0.132 177.221 177.300 0.087 0.000 1.193 197 P CA 0.093 63.240 63.100 0.078 0.000 0.770 197 P CB 0.486 32.253 31.700 0.112 0.000 0.836 198 E N 0.732 120.972 120.200 0.068 0.000 2.347 198 E HA -0.129 4.235 4.350 0.023 0.000 0.196 198 E C 0.888 177.543 176.600 0.090 0.000 1.008 198 E CA 0.896 57.334 56.400 0.062 0.000 0.852 198 E CB -0.142 29.581 29.700 0.037 0.000 0.783 198 E HN 0.602 nan 8.360 nan 0.000 0.505 199 D N 0.137 120.601 120.400 0.107 0.000 2.349 199 D HA -0.035 4.619 4.640 0.023 0.000 0.214 199 D C 0.039 176.448 176.300 0.181 0.000 1.063 199 D CA 0.035 54.109 54.000 0.124 0.000 0.847 199 D CB -0.036 40.821 40.800 0.094 0.000 0.933 199 D HN -0.182 nan 8.370 nan 0.000 0.513 200 T N 2.036 116.715 114.554 0.208 0.000 2.866 200 T HA -0.066 4.298 4.350 0.023 0.000 0.293 200 T C -0.197 174.660 174.700 0.260 0.000 1.005 200 T CA -0.157 62.070 62.100 0.211 0.000 1.162 200 T CB -0.050 68.936 68.868 0.197 0.000 0.968 200 T HN 0.068 nan 8.240 nan 0.000 0.530 201 F N 4.944 124.868 119.950 -0.043 0.000 2.471 201 F HA 0.415 4.956 4.527 0.023 0.000 0.365 201 F C -0.802 174.854 175.800 -0.239 0.000 1.095 201 F CA -1.695 56.277 58.000 -0.046 0.000 1.174 201 F CB -0.216 38.748 39.000 -0.060 0.000 1.105 201 F HN 0.416 nan 8.300 nan 0.000 0.535 202 F N 7.658 127.295 119.950 -0.522 0.000 2.359 202 F HA 0.360 4.901 4.527 0.023 0.000 0.370 202 F C -1.898 173.469 175.800 -0.721 0.000 1.077 202 F CA -2.367 55.302 58.000 -0.552 0.000 1.136 202 F CB 0.045 38.894 39.000 -0.251 0.000 1.387 202 F HN 0.357 nan 8.300 nan 0.000 0.468 203 P HA 0.011 nan 4.420 nan 0.000 0.266 203 P C 0.277 177.501 177.300 -0.127 0.000 1.195 203 P CA 0.122 62.913 63.100 -0.515 0.000 0.768 203 P CB 1.298 32.838 31.700 -0.267 0.000 0.838 204 S N 0.000 115.692 115.700 -0.013 0.000 2.498 204 S HA 0.000 4.484 4.470 0.023 0.000 0.327 204 S CA 0.000 58.211 58.200 0.018 0.000 1.107 204 S CB 0.000 63.225 63.200 0.042 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517