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 3l9c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIVVPVMPQ NIEEANQLDL TRIDSTDIIE WRADYLVKDD ILTVAPAIFE DATA SEQUENCE KFSGHEVIFT LRTEKEGGNI SLSNEDYLAI IRDIAALYQP DYIDFEYFSY DATA SEQUENCE RDVLEEMYDF SNLILSYHNF EETPENLMEV FSELTALAPR VVKIAVMPKN DATA SEQUENCE EQDVLDLMNY TRGFKTLNPN QEYVTMSMSK LGRISRLAAD LIGSSWTFAS DATA SEQUENCE LEQXXAPGQI SLADMRKIKE VLD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.394 176.300 0.157 0.000 1.140 1 M CA 0.000 55.396 55.300 0.161 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 K N 4.051 124.583 120.400 0.221 0.000 2.118 2 K HA 0.680 5.000 4.320 -0.000 0.000 0.267 2 K C -0.685 175.945 176.600 0.050 0.000 0.991 2 K CA -0.552 55.791 56.287 0.092 0.000 0.916 2 K CB 1.751 34.248 32.500 -0.005 0.000 1.041 2 K HN 0.593 nan 8.250 nan 0.000 0.455 3 I N 2.251 122.807 120.570 -0.024 0.000 2.331 3 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 3 I C -0.368 175.676 176.117 -0.121 0.000 0.998 3 I CA -1.041 60.239 61.300 -0.033 0.000 1.267 3 I CB 1.451 39.427 38.000 -0.040 0.000 1.386 3 I HN 0.176 nan 8.210 nan 0.000 0.476 4 V N 7.470 127.337 119.914 -0.079 0.000 2.407 4 V HA 0.279 4.399 4.120 -0.000 0.000 0.278 4 V C 0.076 176.054 176.094 -0.193 0.000 1.037 4 V CA -0.529 61.700 62.300 -0.120 0.000 0.900 4 V CB 1.683 33.539 31.823 0.054 0.000 0.983 4 V HN 0.407 nan 8.190 nan 0.000 0.459 5 V N 7.956 127.735 119.914 -0.225 0.000 2.378 5 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 5 V C -2.386 173.577 176.094 -0.218 0.000 1.016 5 V CA -1.797 60.337 62.300 -0.276 0.000 0.840 5 V CB 1.848 33.529 31.823 -0.237 0.000 0.994 5 V HN 0.746 nan 8.190 nan 0.000 0.431 6 P HA 0.478 nan 4.420 nan 0.000 0.286 6 P C -0.896 176.351 177.300 -0.089 0.000 1.261 6 P CA -0.438 62.618 63.100 -0.073 0.000 0.821 6 P CB 1.650 33.379 31.700 0.047 0.000 1.013 7 V N 0.231 120.123 119.914 -0.036 0.000 2.656 7 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 7 V C -0.062 176.022 176.094 -0.018 0.000 1.051 7 V CA -0.847 61.435 62.300 -0.031 0.000 0.893 7 V CB 1.776 33.610 31.823 0.018 0.000 0.999 7 V HN 0.567 nan 8.190 nan 0.000 0.426 8 M N 2.244 121.739 119.600 -0.177 0.000 3.568 8 M HA 0.500 4.979 4.480 -0.000 0.000 0.386 8 M C -2.970 173.186 176.300 -0.240 0.000 1.765 8 M CA -1.133 53.922 55.300 -0.408 0.000 0.568 8 M CB 0.852 32.624 32.600 -1.380 0.000 1.428 8 M HN 0.463 nan 8.290 nan 0.000 0.493 9 P HA 0.101 nan 4.420 nan 0.000 0.269 9 P C -0.397 176.982 177.300 0.132 0.000 1.209 9 P CA 0.469 63.589 63.100 0.034 0.000 0.776 9 P CB 0.927 32.637 31.700 0.017 0.000 0.876 10 Q N 1.123 120.996 119.800 0.121 0.000 2.282 10 Q HA 0.068 4.408 4.340 -0.000 0.000 0.206 10 Q C 0.141 176.208 176.000 0.112 0.000 0.878 10 Q CA 0.212 56.107 55.803 0.154 0.000 0.944 10 Q CB 0.113 28.936 28.738 0.141 0.000 1.100 10 Q HN 0.633 nan 8.270 nan 0.000 0.509 11 N N -2.121 116.631 118.700 0.087 0.000 3.339 11 N HA 0.019 4.759 4.740 -0.000 0.000 0.275 11 N C -0.147 175.385 175.510 0.037 0.000 1.514 11 N CA -0.654 52.435 53.050 0.066 0.000 0.879 11 N CB -0.105 38.411 38.487 0.047 0.000 1.557 11 N HN -0.121 nan 8.380 nan 0.000 0.524 12 I N 0.170 120.753 120.570 0.022 0.000 2.394 12 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 12 I C 1.457 177.557 176.117 -0.029 0.000 1.136 12 I CA 1.560 62.853 61.300 -0.011 0.000 1.425 12 I CB -0.476 37.519 38.000 -0.008 0.000 1.079 12 I HN 0.644 nan 8.210 nan 0.000 0.425 13 E N 0.624 120.816 120.200 -0.013 0.000 2.051 13 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 13 E C 2.134 178.717 176.600 -0.027 0.000 0.991 13 E CA 1.594 57.983 56.400 -0.019 0.000 0.799 13 E CB -0.277 29.419 29.700 -0.008 0.000 0.748 13 E HN 0.546 nan 8.360 nan 0.000 0.449 14 E N 0.224 120.413 120.200 -0.018 0.000 2.110 14 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 14 E C 2.042 178.609 176.600 -0.054 0.000 0.988 14 E CA 0.898 57.284 56.400 -0.024 0.000 0.804 14 E CB -0.165 29.534 29.700 -0.003 0.000 0.745 14 E HN 0.269 nan 8.360 nan 0.000 0.458 15 A N 1.727 124.504 122.820 -0.070 0.000 1.877 15 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 15 A C 1.778 179.272 177.584 -0.149 0.000 1.186 15 A CA 1.775 53.728 52.037 -0.139 0.000 0.620 15 A CB -0.774 18.117 19.000 -0.182 0.000 0.822 15 A HN 0.232 nan 8.150 nan 0.000 0.443 16 N N -0.540 118.093 118.700 -0.112 0.000 2.289 16 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 16 N C 1.720 177.180 175.510 -0.083 0.000 1.016 16 N CA 0.972 53.961 53.050 -0.101 0.000 0.872 16 N CB -0.078 38.366 38.487 -0.072 0.000 0.973 16 N HN 0.439 nan 8.380 nan 0.000 0.433 17 Q N 0.581 120.339 119.800 -0.070 0.000 2.369 17 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 17 Q C 0.207 176.170 176.000 -0.062 0.000 0.963 17 Q CA 0.314 56.083 55.803 -0.056 0.000 0.894 17 Q CB 0.022 28.735 28.738 -0.043 0.000 0.965 17 Q HN 0.473 nan 8.270 nan 0.000 0.475 18 L N 2.550 123.723 121.223 -0.082 0.000 2.584 18 L HA -0.064 4.275 4.340 -0.000 0.000 0.272 18 L C 0.306 177.136 176.870 -0.067 0.000 1.195 18 L CA 0.043 54.835 54.840 -0.080 0.000 0.920 18 L CB 0.077 42.073 42.059 -0.105 0.000 1.173 18 L HN -0.080 nan 8.230 nan 0.000 0.489 19 D N 4.960 125.328 120.400 -0.053 0.000 2.454 19 D HA 0.247 4.887 4.640 -0.000 0.000 0.225 19 D C 0.269 176.545 176.300 -0.040 0.000 1.081 19 D CA -0.283 53.692 54.000 -0.041 0.000 0.864 19 D CB 1.007 41.786 40.800 -0.034 0.000 1.040 19 D HN 0.359 nan 8.370 nan 0.000 0.517 20 L N 3.119 124.323 121.223 -0.031 0.000 2.741 20 L HA 0.097 4.437 4.340 -0.000 0.000 0.237 20 L C 2.071 178.933 176.870 -0.013 0.000 1.178 20 L CA 0.055 54.871 54.840 -0.041 0.000 0.973 20 L CB -0.087 41.948 42.059 -0.039 0.000 1.255 20 L HN 0.408 nan 8.230 nan 0.000 0.498 21 T N -2.995 111.560 114.554 0.001 0.000 2.881 21 T HA -0.215 4.135 4.350 -0.000 0.000 0.270 21 T C 1.926 176.635 174.700 0.014 0.000 1.068 21 T CA 0.863 62.976 62.100 0.021 0.000 1.131 21 T CB -0.112 68.763 68.868 0.010 0.000 0.871 21 T HN 0.136 nan 8.240 nan 0.000 0.479 22 R N 0.428 120.922 120.500 -0.011 0.000 2.235 22 R HA 0.323 4.663 4.340 -0.000 0.000 0.213 22 R C 0.511 176.799 176.300 -0.020 0.000 1.059 22 R CA 0.203 56.292 56.100 -0.017 0.000 0.997 22 R CB -0.530 29.751 30.300 -0.033 0.000 0.884 22 R HN 0.517 nan 8.270 nan 0.000 0.462 23 I N 1.248 121.798 120.570 -0.032 0.000 2.471 23 I HA 0.117 4.287 4.170 -0.000 0.000 0.286 23 I C 0.508 176.673 176.117 0.079 0.000 1.079 23 I CA 0.192 61.457 61.300 -0.059 0.000 1.398 23 I CB 0.791 38.644 38.000 -0.245 0.000 1.403 23 I HN 0.264 nan 8.210 nan 0.000 0.530 24 D N 3.110 123.554 120.400 0.074 0.000 2.387 24 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 24 D C 1.224 177.639 176.300 0.192 0.000 1.141 24 D CA 0.023 54.091 54.000 0.113 0.000 0.987 24 D CB 1.047 41.876 40.800 0.047 0.000 1.116 24 D HN 0.699 nan 8.370 nan 0.000 0.491 25 S N -1.846 113.913 115.700 0.098 0.000 2.469 25 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 25 S C 1.885 176.522 174.600 0.062 0.000 0.998 25 S CA 1.957 60.175 58.200 0.031 0.000 0.957 25 S CB -0.656 62.525 63.200 -0.031 0.000 0.764 25 S HN 0.882 nan 8.310 nan 0.000 0.514 26 T N -1.540 113.049 114.554 0.057 0.000 3.057 26 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 26 T C 0.108 174.817 174.700 0.014 0.000 1.094 26 T CA -0.161 61.962 62.100 0.038 0.000 1.088 26 T CB -0.364 68.523 68.868 0.031 0.000 0.934 26 T HN 0.173 nan 8.240 nan 0.000 0.497 27 D N 1.413 121.827 120.400 0.023 0.000 2.341 27 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 27 D C -0.114 176.134 176.300 -0.085 0.000 1.106 27 D CA -0.278 53.690 54.000 -0.054 0.000 0.905 27 D CB 1.121 41.877 40.800 -0.075 0.000 1.202 27 D HN 0.370 nan 8.370 nan 0.000 0.426 28 I N 1.919 122.366 120.570 -0.205 0.000 2.377 28 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 28 I C 0.198 176.154 176.117 -0.268 0.000 0.987 28 I CA -0.724 60.424 61.300 -0.253 0.000 1.185 28 I CB 1.269 38.977 38.000 -0.487 0.000 1.341 28 I HN 0.057 nan 8.210 nan 0.000 0.455 29 I N 5.600 125.994 120.570 -0.294 0.000 2.331 29 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 29 I C 0.233 176.158 176.117 -0.320 0.000 0.998 29 I CA -0.344 60.724 61.300 -0.387 0.000 1.267 29 I CB 1.185 38.795 38.000 -0.650 0.000 1.386 29 I HN 0.611 nan 8.210 nan 0.000 0.476 30 E N 6.594 126.679 120.200 -0.192 0.000 2.109 30 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 30 E C -1.406 175.197 176.600 0.006 0.000 0.954 30 E CA -0.783 55.585 56.400 -0.054 0.000 0.779 30 E CB 0.956 30.692 29.700 0.060 0.000 1.093 30 E HN 0.511 nan 8.360 nan 0.000 0.401 31 W N 6.816 128.001 121.300 -0.191 0.000 2.416 31 W HA 0.206 4.866 4.660 0.000 0.000 0.318 31 W C -0.589 175.872 176.519 -0.097 0.000 1.150 31 W CA -1.269 56.025 57.345 -0.085 0.000 1.392 31 W CB 0.543 30.041 29.460 0.063 0.000 1.311 31 W HN 0.446 nan 8.180 nan 0.000 0.436 32 R N 5.705 126.267 120.500 0.104 0.000 2.612 32 R HA 0.202 4.541 4.340 -0.000 0.000 0.273 32 R C 1.042 177.232 176.300 -0.183 0.000 1.376 32 R CA 0.295 56.355 56.100 -0.066 0.000 1.171 32 R CB 0.009 30.353 30.300 0.073 0.000 1.151 32 R HN 0.660 nan 8.270 nan 0.000 0.560 33 A N 2.332 124.718 122.820 -0.724 0.000 2.119 33 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 33 A C 1.439 178.867 177.584 -0.260 0.000 1.153 33 A CA 0.977 52.536 52.037 -0.797 0.000 0.692 33 A CB -0.047 18.142 19.000 -1.351 0.000 0.799 33 A HN 0.627 nan 8.150 nan 0.000 0.458 34 D N -1.509 118.788 120.400 -0.172 0.000 2.378 34 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 34 D C 1.087 177.352 176.300 -0.058 0.000 0.980 34 D CA 0.656 54.594 54.000 -0.104 0.000 0.907 34 D CB -0.433 40.286 40.800 -0.135 0.000 0.899 34 D HN 0.627 nan 8.370 nan 0.000 0.527 35 Y N 0.701 120.962 120.300 -0.066 0.000 2.561 35 Y HA 0.151 4.701 4.550 -0.000 0.000 0.291 35 Y C 1.362 177.272 175.900 0.017 0.000 1.141 35 Y CA 0.045 58.139 58.100 -0.011 0.000 1.303 35 Y CB 0.252 38.728 38.460 0.028 0.000 1.015 35 Y HN -0.112 nan 8.280 nan 0.000 0.547 36 L N 0.280 121.595 121.223 0.153 0.000 2.379 36 L HA 0.299 4.639 4.340 -0.000 0.000 0.269 36 L C -0.016 176.890 176.870 0.060 0.000 1.084 36 L CA -1.275 53.641 54.840 0.125 0.000 0.802 36 L CB 1.092 43.254 42.059 0.171 0.000 1.175 36 L HN -0.202 nan 8.230 nan 0.000 0.448 37 V N -0.223 119.725 119.914 0.057 0.000 2.811 37 V HA 0.082 4.202 4.120 -0.000 0.000 0.302 37 V C 1.228 177.350 176.094 0.047 0.000 1.063 37 V CA -0.413 61.909 62.300 0.036 0.000 1.088 37 V CB 0.609 32.452 31.823 0.033 0.000 0.982 37 V HN 0.907 nan 8.190 nan 0.000 0.485 38 K N 1.178 121.599 120.400 0.036 0.000 2.074 38 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 38 K C 1.041 177.676 176.600 0.060 0.000 1.048 38 K CA 2.301 58.615 56.287 0.044 0.000 0.926 38 K CB -0.403 32.119 32.500 0.037 0.000 0.713 38 K HN 0.705 nan 8.250 nan 0.000 0.444 39 D N 0.677 121.110 120.400 0.054 0.000 2.371 39 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 39 D C 0.741 177.086 176.300 0.075 0.000 0.986 39 D CA 0.765 54.800 54.000 0.059 0.000 0.899 39 D CB 0.055 40.882 40.800 0.046 0.000 0.902 39 D HN 0.300 nan 8.370 nan 0.000 0.530 40 D N -0.696 119.757 120.400 0.088 0.000 2.366 40 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 40 D C 2.122 178.519 176.300 0.163 0.000 1.022 40 D CA -0.047 54.018 54.000 0.109 0.000 0.868 40 D CB 0.345 41.207 40.800 0.103 0.000 0.953 40 D HN 0.182 nan 8.370 nan 0.000 0.514 41 I N 0.398 121.072 120.570 0.172 0.000 2.163 41 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 41 I C 2.035 178.341 176.117 0.315 0.000 1.085 41 I CA 1.012 62.463 61.300 0.252 0.000 1.347 41 I CB -0.136 37.964 38.000 0.166 0.000 1.044 41 I HN 0.010 nan 8.210 nan 0.000 0.408 42 L N -0.236 121.120 121.223 0.222 0.000 2.395 42 L HA -0.094 4.245 4.340 -0.000 0.000 0.218 42 L C 2.417 179.405 176.870 0.197 0.000 1.130 42 L CA 0.887 55.862 54.840 0.226 0.000 0.826 42 L CB -0.731 41.425 42.059 0.162 0.000 0.941 42 L HN 0.261 nan 8.230 nan 0.000 0.451 43 T N -0.787 113.862 114.554 0.157 0.000 2.857 43 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 43 T C 1.980 176.739 174.700 0.099 0.000 1.048 43 T CA 0.908 63.076 62.100 0.114 0.000 1.139 43 T CB 0.056 68.976 68.868 0.087 0.000 0.874 43 T HN 0.055 nan 8.240 nan 0.000 0.455 44 V N 1.610 121.606 119.914 0.137 0.000 2.591 44 V HA -0.014 4.106 4.120 -0.000 0.000 0.249 44 V C 2.867 178.928 176.094 -0.055 0.000 1.053 44 V CA 1.159 63.495 62.300 0.060 0.000 1.068 44 V CB -1.133 30.780 31.823 0.150 0.000 0.689 44 V HN 0.481 nan 8.190 nan 0.000 0.462 45 A N 0.985 123.879 122.820 0.124 0.000 1.903 45 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 45 A C 0.525 177.929 177.584 -0.300 0.000 1.191 45 A CA 2.534 54.563 52.037 -0.013 0.000 0.638 45 A CB -2.013 17.116 19.000 0.216 0.000 0.823 45 A HN 0.547 nan 8.150 nan 0.000 0.451 46 P HA -0.104 nan 4.420 nan 0.000 0.215 46 P C 1.781 179.015 177.300 -0.110 0.000 1.157 46 P CA 2.017 65.108 63.100 -0.014 0.000 0.863 46 P CB -0.207 31.565 31.700 0.119 0.000 0.787 47 A N -0.644 122.081 122.820 -0.159 0.000 1.877 47 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 47 A C 2.306 179.650 177.584 -0.401 0.000 1.186 47 A CA 1.478 53.386 52.037 -0.214 0.000 0.620 47 A CB -1.715 17.174 19.000 -0.185 0.000 0.822 47 A HN 0.151 nan 8.150 nan 0.000 0.443 48 I N -2.090 118.099 120.570 -0.635 0.000 2.394 48 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 48 I C 1.905 177.147 176.117 -1.458 0.000 1.136 48 I CA 1.060 61.657 61.300 -1.170 0.000 1.425 48 I CB -0.035 37.025 38.000 -1.568 0.000 1.079 48 I HN 0.334 nan 8.210 nan 0.000 0.425 49 F N 1.012 120.483 119.950 -0.798 0.000 2.367 49 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 49 F C 2.367 178.044 175.800 -0.205 0.000 1.094 49 F CA 1.006 58.758 58.000 -0.412 0.000 1.409 49 F CB -0.237 38.576 39.000 -0.312 0.000 1.064 49 F HN 0.045 nan 8.300 nan 0.000 0.528 50 E N 0.139 120.297 120.200 -0.070 0.000 2.077 50 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 50 E C 2.104 178.671 176.600 -0.055 0.000 0.989 50 E CA 1.085 57.469 56.400 -0.027 0.000 0.800 50 E CB -0.064 29.606 29.700 -0.050 0.000 0.746 50 E HN 0.381 nan 8.360 nan 0.000 0.452 51 K N 0.039 120.319 120.400 -0.200 0.000 2.057 51 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 51 K C 1.876 178.514 176.600 0.063 0.000 1.050 51 K CA 0.909 57.108 56.287 -0.145 0.000 0.935 51 K CB -0.123 32.193 32.500 -0.308 0.000 0.715 51 K HN 0.088 nan 8.250 nan 0.000 0.439 52 F N 1.781 121.704 119.950 -0.045 0.000 2.451 52 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 52 F C 1.502 177.402 175.800 0.165 0.000 1.101 52 F CA -0.038 57.980 58.000 0.029 0.000 1.436 52 F CB -1.003 37.943 39.000 -0.090 0.000 1.074 52 F HN -0.172 nan 8.300 nan 0.000 0.553 53 S N -0.024 115.850 115.700 0.289 0.000 2.626 53 S HA 0.300 4.770 4.470 -0.000 0.000 0.303 53 S C 1.331 175.989 174.600 0.097 0.000 1.256 53 S CA 0.876 59.191 58.200 0.192 0.000 1.069 53 S CB -0.006 63.266 63.200 0.119 0.000 0.807 53 S HN 0.828 nan 8.310 nan 0.000 0.500 54 G N 4.150 112.976 108.800 0.044 0.000 2.254 54 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.225 54 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.225 54 G C 0.108 174.901 174.900 -0.178 0.000 1.003 54 G CA 0.133 45.175 45.100 -0.096 0.000 0.622 54 G HN 0.803 nan 8.290 nan 0.000 0.507 55 H N 1.069 120.180 119.070 0.068 0.000 2.502 55 H HA 0.480 5.036 4.556 -0.000 0.000 0.338 55 H C 0.052 175.403 175.328 0.039 0.000 1.155 55 H CA -0.438 55.629 56.048 0.031 0.000 1.237 55 H CB 1.106 30.867 29.762 -0.001 0.000 1.534 55 H HN 0.402 nan 8.280 nan 0.000 0.523 56 E N 1.096 121.386 120.200 0.150 0.000 2.360 56 E HA 0.245 4.595 4.350 -0.000 0.000 0.269 56 E C -0.682 175.965 176.600 0.078 0.000 1.022 56 E CA -0.251 56.219 56.400 0.115 0.000 0.887 56 E CB 1.075 30.845 29.700 0.117 0.000 0.990 56 E HN 0.135 nan 8.360 nan 0.000 0.426 57 V N 4.806 124.800 119.914 0.132 0.000 2.656 57 V HA 0.368 4.488 4.120 -0.000 0.000 0.307 57 V C -0.241 175.999 176.094 0.242 0.000 1.051 57 V CA -0.685 61.660 62.300 0.074 0.000 0.893 57 V CB 1.680 33.591 31.823 0.146 0.000 0.999 57 V HN 0.529 nan 8.190 nan 0.000 0.426 58 I N 4.428 125.104 120.570 0.176 0.000 2.354 58 I HA 0.380 4.549 4.170 -0.000 0.000 0.292 58 I C -0.795 175.506 176.117 0.307 0.000 0.989 58 I CA -0.364 61.111 61.300 0.292 0.000 1.188 58 I CB 1.352 39.468 38.000 0.192 0.000 1.342 58 I HN 0.546 nan 8.210 nan 0.000 0.457 59 F N 6.061 126.153 119.950 0.236 0.000 2.391 59 F HA 0.422 4.949 4.527 -0.000 0.000 0.359 59 F C -0.112 175.716 175.800 0.047 0.000 1.122 59 F CA -0.034 58.066 58.000 0.167 0.000 1.120 59 F CB 0.854 39.992 39.000 0.230 0.000 1.142 59 F HN 0.303 nan 8.300 nan 0.000 0.483 60 T N 7.886 122.051 114.554 -0.647 0.000 2.809 60 T HA 0.448 4.797 4.350 -0.000 0.000 0.284 60 T C -0.398 173.902 174.700 -0.666 0.000 0.992 60 T CA -0.505 61.320 62.100 -0.459 0.000 0.957 60 T CB 1.013 69.774 68.868 -0.178 0.000 0.942 60 T HN 0.449 nan 8.240 nan 0.000 0.439 61 L N 3.571 124.525 121.223 -0.449 0.000 2.360 61 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 61 L C 0.286 177.112 176.870 -0.073 0.000 1.066 61 L CA -0.854 53.826 54.840 -0.267 0.000 0.929 61 L CB 0.447 42.417 42.059 -0.148 0.000 1.306 61 L HN 0.306 nan 8.230 nan 0.000 0.434 62 R N 2.098 122.527 120.500 -0.118 0.000 2.316 62 R HA 0.259 4.599 4.340 -0.000 0.000 0.314 62 R C 0.283 176.522 176.300 -0.102 0.000 1.069 62 R CA -0.092 55.942 56.100 -0.109 0.000 0.959 62 R CB 0.677 30.881 30.300 -0.161 0.000 0.987 62 R HN 0.567 nan 8.270 nan 0.000 0.446 63 T N 0.046 114.556 114.554 -0.074 0.000 2.881 63 T HA 0.213 4.563 4.350 -0.000 0.000 0.278 63 T C 0.783 175.408 174.700 -0.125 0.000 0.982 63 T CA -0.615 61.435 62.100 -0.083 0.000 0.989 63 T CB 1.076 69.903 68.868 -0.068 0.000 1.058 63 T HN 0.671 nan 8.240 nan 0.000 0.529 64 E N 0.093 120.216 120.200 -0.128 0.000 2.268 64 E HA -0.104 4.245 4.350 -0.000 0.000 0.195 64 E C 1.950 178.477 176.600 -0.123 0.000 0.995 64 E CA 0.711 57.026 56.400 -0.142 0.000 0.836 64 E CB -0.039 29.585 29.700 -0.126 0.000 0.763 64 E HN 0.643 nan 8.360 nan 0.000 0.491 65 K N 0.767 121.097 120.400 -0.116 0.000 2.211 65 K HA -0.126 4.193 4.320 -0.000 0.000 0.204 65 K C 0.875 177.432 176.600 -0.072 0.000 1.047 65 K CA 0.936 57.162 56.287 -0.101 0.000 0.935 65 K CB 0.099 32.521 32.500 -0.129 0.000 0.728 65 K HN 0.122 nan 8.250 nan 0.000 0.452 66 E N -0.615 119.543 120.200 -0.069 0.000 3.157 66 E HA 0.137 4.487 4.350 -0.000 0.000 0.203 66 E C -0.125 176.482 176.600 0.013 0.000 0.982 66 E CA -0.093 56.300 56.400 -0.011 0.000 1.217 66 E CB 1.280 30.980 29.700 -0.000 0.000 1.123 66 E HN 0.375 nan 8.360 nan 0.000 0.457 67 G N 0.834 109.543 108.800 -0.152 0.000 2.136 67 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 67 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 67 G C 0.494 175.045 174.900 -0.582 0.000 0.989 67 G CA -0.101 44.708 45.100 -0.486 0.000 0.682 67 G HN 0.504 nan 8.290 nan 0.000 0.522 68 G N -0.826 107.775 108.800 -0.332 0.000 2.568 68 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 68 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 68 G C 0.388 175.102 174.900 -0.309 0.000 1.347 68 G CA -0.057 44.861 45.100 -0.304 0.000 1.039 68 G HN 0.316 nan 8.290 nan 0.000 0.523 69 N N -1.373 117.133 118.700 -0.323 0.000 2.200 69 N HA 0.333 5.073 4.740 -0.000 0.000 0.224 69 N C -0.393 174.992 175.510 -0.208 0.000 1.179 69 N CA -0.067 52.786 53.050 -0.329 0.000 0.877 69 N CB 0.935 39.093 38.487 -0.549 0.000 1.072 69 N HN 0.269 nan 8.380 nan 0.000 0.519 70 I N -0.119 120.359 120.570 -0.152 0.000 2.865 70 I HA 0.373 4.543 4.170 -0.000 0.000 0.302 70 I C -1.152 174.929 176.117 -0.061 0.000 1.140 70 I CA -0.653 60.593 61.300 -0.089 0.000 1.021 70 I CB 2.112 40.074 38.000 -0.063 0.000 1.233 70 I HN -0.167 nan 8.210 nan 0.000 0.427 71 S N 6.502 122.181 115.700 -0.036 0.000 2.502 71 S HA 0.740 5.209 4.470 -0.000 0.000 0.304 71 S C -0.947 173.667 174.600 0.023 0.000 1.097 71 S CA -0.543 57.645 58.200 -0.020 0.000 1.045 71 S CB 1.535 64.711 63.200 -0.039 0.000 1.019 71 S HN 0.351 nan 8.310 nan 0.000 0.481 72 L N 2.279 123.544 121.223 0.070 0.000 2.431 72 L HA 0.516 4.855 4.340 -0.000 0.000 0.266 72 L C 0.387 177.346 176.870 0.148 0.000 0.978 72 L CA -0.798 54.111 54.840 0.114 0.000 0.822 72 L CB 2.368 44.529 42.059 0.169 0.000 1.310 72 L HN 0.747 nan 8.230 nan 0.000 0.409 73 S N 0.432 116.199 115.700 0.112 0.000 2.589 73 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 73 S C 0.804 175.519 174.600 0.192 0.000 1.342 73 S CA -0.451 57.820 58.200 0.118 0.000 1.005 73 S CB 0.664 63.909 63.200 0.075 0.000 0.909 73 S HN 0.656 nan 8.310 nan 0.000 0.555 74 N N 1.907 120.726 118.700 0.199 0.000 2.061 74 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 74 N C 1.861 177.449 175.510 0.131 0.000 1.030 74 N CA 1.979 55.155 53.050 0.211 0.000 0.856 74 N CB -0.703 37.891 38.487 0.179 0.000 1.023 74 N HN 0.960 nan 8.380 nan 0.000 0.424 75 E N 0.331 120.590 120.200 0.099 0.000 2.077 75 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 75 E C 0.721 177.356 176.600 0.057 0.000 0.989 75 E CA 1.335 57.777 56.400 0.071 0.000 0.800 75 E CB -0.185 29.549 29.700 0.057 0.000 0.746 75 E HN 0.172 nan 8.360 nan 0.000 0.452 76 D N -0.035 120.405 120.400 0.067 0.000 2.123 76 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 76 D C 1.672 177.998 176.300 0.044 0.000 0.976 76 D CA 0.933 54.966 54.000 0.055 0.000 0.831 76 D CB -0.464 40.374 40.800 0.064 0.000 0.974 76 D HN 0.257 nan 8.370 nan 0.000 0.469 77 Y N 1.429 121.657 120.300 -0.120 0.000 2.097 77 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 77 Y C 2.170 177.940 175.900 -0.218 0.000 1.152 77 Y CA 1.452 59.391 58.100 -0.268 0.000 1.136 77 Y CB -0.461 37.590 38.460 -0.682 0.000 0.975 77 Y HN -0.088 nan 8.280 nan 0.000 0.498 78 L N -0.658 120.504 121.223 -0.101 0.000 2.056 78 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 78 L C 2.745 179.553 176.870 -0.104 0.000 1.078 78 L CA 1.109 55.877 54.840 -0.120 0.000 0.749 78 L CB -0.937 41.129 42.059 0.011 0.000 0.901 78 L HN 0.311 nan 8.230 nan 0.000 0.433 79 A N 0.223 123.014 122.820 -0.049 0.000 1.898 79 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 79 A C 2.221 179.775 177.584 -0.051 0.000 1.181 79 A CA 1.422 53.441 52.037 -0.030 0.000 0.620 79 A CB -0.599 18.402 19.000 0.000 0.000 0.819 79 A HN 0.331 nan 8.150 nan 0.000 0.442 80 I N -0.515 120.018 120.570 -0.062 0.000 2.202 80 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 80 I C 2.334 178.376 176.117 -0.126 0.000 1.091 80 I CA 1.270 62.539 61.300 -0.051 0.000 1.368 80 I CB -0.283 37.719 38.000 0.003 0.000 1.058 80 I HN 0.296 nan 8.210 nan 0.000 0.410 81 I N 0.374 120.831 120.570 -0.189 0.000 2.179 81 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 81 I C 2.699 178.704 176.117 -0.187 0.000 1.088 81 I CA 1.510 62.672 61.300 -0.229 0.000 1.357 81 I CB -0.319 37.465 38.000 -0.361 0.000 1.051 81 I HN 0.145 nan 8.210 nan 0.000 0.409 82 R N 0.030 120.451 120.500 -0.131 0.000 2.115 82 R HA -0.163 4.177 4.340 -0.000 0.000 0.226 82 R C 1.847 178.142 176.300 -0.009 0.000 1.100 82 R CA 1.436 57.536 56.100 -0.001 0.000 0.980 82 R CB -0.360 29.965 30.300 0.041 0.000 0.875 82 R HN 0.328 nan 8.270 nan 0.000 0.445 83 D N 0.804 121.172 120.400 -0.053 0.000 2.097 83 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 83 D C 1.807 178.052 176.300 -0.092 0.000 0.984 83 D CA 0.860 54.824 54.000 -0.060 0.000 0.826 83 D CB 0.106 40.886 40.800 -0.034 0.000 0.973 83 D HN -0.036 nan 8.370 nan 0.000 0.460 84 I N 0.898 121.395 120.570 -0.122 0.000 2.208 84 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 84 I C 2.423 178.473 176.117 -0.111 0.000 1.097 84 I CA 1.148 62.374 61.300 -0.123 0.000 1.363 84 I CB -1.363 36.281 38.000 -0.593 0.000 1.051 84 I HN 0.018 nan 8.210 nan 0.000 0.413 85 A N 0.824 123.600 122.820 -0.074 0.000 1.902 85 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 85 A C 2.559 180.107 177.584 -0.061 0.000 1.181 85 A CA 2.067 54.120 52.037 0.026 0.000 0.623 85 A CB -0.756 18.414 19.000 0.284 0.000 0.818 85 A HN 0.426 nan 8.150 nan 0.000 0.443 86 A N -1.164 121.602 122.820 -0.089 0.000 1.930 86 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 86 A C 1.942 179.377 177.584 -0.249 0.000 1.175 86 A CA 1.597 53.551 52.037 -0.139 0.000 0.627 86 A CB -0.355 18.581 19.000 -0.108 0.000 0.815 86 A HN 0.388 nan 8.150 nan 0.000 0.443 87 L N -2.756 118.227 121.223 -0.400 0.000 2.249 87 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 87 L C 1.481 177.771 176.870 -0.966 0.000 1.090 87 L CA 1.496 55.878 54.840 -0.764 0.000 0.802 87 L CB -0.520 40.866 42.059 -1.121 0.000 0.947 87 L HN 0.532 nan 8.230 nan 0.000 0.453 88 Y N -2.227 117.870 120.300 -0.339 0.000 2.448 88 Y HA 0.272 4.822 4.550 -0.000 0.000 0.257 88 Y C 0.347 175.990 175.900 -0.428 0.000 1.089 88 Y CA -1.162 56.595 58.100 -0.572 0.000 1.245 88 Y CB -0.198 37.440 38.460 -1.370 0.000 1.282 88 Y HN -0.033 nan 8.280 nan 0.000 0.529 89 Q N 1.227 120.936 119.800 -0.151 0.000 2.437 89 Q HA -0.167 4.173 4.340 -0.000 0.000 0.354 89 Q C -2.629 173.386 176.000 0.024 0.000 1.402 89 Q CA 0.253 56.024 55.803 -0.054 0.000 1.020 89 Q CB -1.500 27.202 28.738 -0.059 0.000 1.220 89 Q HN 0.292 nan 8.270 nan 0.000 0.368 90 P HA -0.047 nan 4.420 nan 0.000 0.268 90 P C -0.131 177.260 177.300 0.153 0.000 1.208 90 P CA 0.053 63.327 63.100 0.289 0.000 0.777 90 P CB 0.718 32.701 31.700 0.470 0.000 0.875 91 D N 0.041 120.496 120.400 0.092 0.000 2.178 91 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 91 D C -0.059 175.992 176.300 -0.416 0.000 0.980 91 D CA 1.851 55.728 54.000 -0.204 0.000 0.842 91 D CB -0.314 40.315 40.800 -0.285 0.000 0.948 91 D HN 0.450 nan 8.370 nan 0.000 0.472 92 Y N -0.930 119.510 120.300 0.233 0.000 2.524 92 Y HA 0.519 5.069 4.550 -0.000 0.000 0.347 92 Y C -0.551 175.513 175.900 0.273 0.000 1.005 92 Y CA -1.061 57.192 58.100 0.255 0.000 1.025 92 Y CB 1.728 40.366 38.460 0.296 0.000 1.275 92 Y HN -0.297 nan 8.280 nan 0.000 0.460 93 I N 2.446 123.260 120.570 0.407 0.000 2.436 93 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 93 I C -0.625 175.666 176.117 0.291 0.000 1.010 93 I CA -0.726 60.773 61.300 0.331 0.000 1.098 93 I CB 1.466 39.598 38.000 0.221 0.000 1.266 93 I HN 0.615 nan 8.210 nan 0.000 0.434 94 D N 6.250 126.796 120.400 0.245 0.000 2.390 94 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 94 D C -1.431 175.024 176.300 0.260 0.000 1.144 94 D CA 0.202 54.334 54.000 0.220 0.000 0.880 94 D CB 1.028 41.908 40.800 0.134 0.000 1.182 94 D HN 0.303 nan 8.370 nan 0.000 0.451 95 F N 3.109 123.163 119.950 0.173 0.000 2.445 95 F HA 0.179 4.705 4.527 -0.000 0.000 0.348 95 F C 0.065 176.031 175.800 0.278 0.000 1.125 95 F CA -0.917 57.229 58.000 0.243 0.000 0.983 95 F CB 1.324 40.428 39.000 0.173 0.000 1.198 95 F HN 0.297 nan 8.300 nan 0.000 0.436 96 E N 5.721 126.001 120.200 0.134 0.000 1.858 96 E HA -0.045 4.305 4.350 -0.000 0.000 0.267 96 E C 0.394 177.104 176.600 0.185 0.000 1.215 96 E CA -0.042 56.463 56.400 0.175 0.000 0.952 96 E CB 0.289 30.044 29.700 0.093 0.000 1.058 96 E HN 0.845 nan 8.360 nan 0.000 0.407 97 Y N 5.006 125.431 120.300 0.208 0.000 2.097 97 Y HA -0.272 4.277 4.550 -0.001 0.000 0.282 97 Y C 0.871 176.738 175.900 -0.054 0.000 1.152 97 Y CA 1.865 60.041 58.100 0.128 0.000 1.136 97 Y CB -0.052 38.317 38.460 -0.150 0.000 0.975 97 Y HN 0.580 nan 8.280 nan 0.000 0.498 98 F N -0.672 119.303 119.950 0.041 0.000 2.699 98 F HA -0.056 4.472 4.527 0.001 0.000 0.298 98 F C 2.319 177.982 175.800 -0.228 0.000 1.154 98 F CA 1.122 59.048 58.000 -0.124 0.000 1.457 98 F CB -0.324 38.728 39.000 0.085 0.000 1.106 98 F HN -0.029 nan 8.300 nan 0.000 0.585 99 S N -1.975 113.619 115.700 -0.177 0.000 2.486 99 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 99 S C 0.340 174.371 174.600 -0.947 0.000 1.011 99 S CA 0.462 58.322 58.200 -0.567 0.000 0.921 99 S CB -0.069 62.710 63.200 -0.701 0.000 0.785 99 S HN 0.396 nan 8.310 nan 0.000 0.517 100 Y N 0.736 120.844 120.300 -0.319 0.000 2.768 100 Y HA 0.263 4.813 4.550 0.000 0.000 0.249 100 Y C 1.467 177.363 175.900 -0.008 0.000 1.146 100 Y CA -0.973 56.972 58.100 -0.259 0.000 1.171 100 Y CB -0.124 37.981 38.460 -0.592 0.000 1.249 100 Y HN 0.102 nan 8.280 nan 0.000 0.567 101 R N -0.560 119.851 120.500 -0.148 0.000 2.159 101 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 101 R C 0.603 176.894 176.300 -0.015 0.000 1.131 101 R CA 1.931 57.860 56.100 -0.286 0.000 0.982 101 R CB -0.291 29.491 30.300 -0.862 0.000 0.868 101 R HN 0.143 nan 8.270 nan 0.000 0.453 102 D N 1.116 121.523 120.400 0.012 0.000 2.263 102 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 102 D C 1.606 177.976 176.300 0.116 0.000 0.971 102 D CA 1.663 55.694 54.000 0.052 0.000 0.867 102 D CB 0.362 41.181 40.800 0.033 0.000 0.929 102 D HN 0.390 nan 8.370 nan 0.000 0.492 103 V N -1.641 118.398 119.914 0.208 0.000 3.346 103 V HA 0.179 4.299 4.120 -0.000 0.000 0.309 103 V C 1.656 177.915 176.094 0.276 0.000 1.457 103 V CA -0.274 62.169 62.300 0.239 0.000 1.069 103 V CB 0.085 32.066 31.823 0.263 0.000 0.944 103 V HN -0.091 nan 8.190 nan 0.000 0.449 104 L N 1.446 122.807 121.223 0.230 0.000 2.127 104 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 104 L C 2.261 179.105 176.870 -0.043 0.000 1.089 104 L CA 2.192 56.961 54.840 -0.118 0.000 0.757 104 L CB -0.601 41.355 42.059 -0.171 0.000 0.899 104 L HN 0.402 nan 8.230 nan 0.000 0.434 105 E N 0.138 120.376 120.200 0.064 0.000 2.118 105 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 105 E C 2.049 178.761 176.600 0.188 0.000 0.992 105 E CA 1.578 58.039 56.400 0.101 0.000 0.804 105 E CB -0.230 29.521 29.700 0.085 0.000 0.741 105 E HN 0.620 nan 8.360 nan 0.000 0.458 106 E N -0.576 119.733 120.200 0.182 0.000 2.409 106 E HA -0.093 4.257 4.350 -0.000 0.000 0.198 106 E C 0.615 177.348 176.600 0.221 0.000 1.024 106 E CA 0.480 57.021 56.400 0.235 0.000 0.861 106 E CB 0.084 29.893 29.700 0.181 0.000 0.788 106 E HN 0.242 nan 8.360 nan 0.000 0.521 107 M N 0.364 120.041 119.600 0.130 0.000 2.549 107 M HA 0.071 4.550 4.480 -0.000 0.000 0.273 107 M C 0.910 177.289 176.300 0.132 0.000 1.213 107 M CA -0.010 55.335 55.300 0.074 0.000 0.976 107 M CB -0.739 31.769 32.600 -0.153 0.000 1.457 107 M HN 0.182 nan 8.290 nan 0.000 0.485 108 Y N -0.353 120.023 120.300 0.127 0.000 2.241 108 Y HA -0.176 4.374 4.550 -0.000 0.000 0.286 108 Y C 1.370 177.325 175.900 0.092 0.000 1.166 108 Y CA 1.451 59.600 58.100 0.082 0.000 1.203 108 Y CB -0.910 37.578 38.460 0.048 0.000 0.977 108 Y HN 0.111 nan 8.280 nan 0.000 0.529 109 D N -0.161 119.797 120.400 -0.737 0.000 2.363 109 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 109 D C -0.789 175.266 176.300 -0.408 0.000 1.020 109 D CA 0.355 54.001 54.000 -0.591 0.000 0.892 109 D CB -0.319 39.984 40.800 -0.829 0.000 0.900 109 D HN 0.244 nan 8.370 nan 0.000 0.531 110 F N -0.096 119.744 119.950 -0.184 0.000 2.415 110 F HA 0.211 4.738 4.527 -0.000 0.000 0.348 110 F C 1.366 177.137 175.800 -0.049 0.000 1.119 110 F CA -0.737 57.206 58.000 -0.094 0.000 1.069 110 F CB 1.771 40.730 39.000 -0.068 0.000 1.124 110 F HN -0.257 nan 8.300 nan 0.000 0.472 111 S N 0.150 115.908 115.700 0.097 0.000 2.663 111 S HA 0.071 4.541 4.470 -0.000 0.000 0.243 111 S C 0.222 174.885 174.600 0.105 0.000 1.009 111 S CA -0.397 57.848 58.200 0.074 0.000 0.988 111 S CB -0.522 62.693 63.200 0.024 0.000 0.896 111 S HN 0.644 nan 8.310 nan 0.000 0.502 112 N N 1.558 120.358 118.700 0.166 0.000 2.416 112 N HA 0.245 4.985 4.740 -0.000 0.000 0.267 112 N C -0.512 175.168 175.510 0.283 0.000 1.294 112 N CA -0.435 52.735 53.050 0.199 0.000 0.891 112 N CB -0.164 38.394 38.487 0.118 0.000 1.238 112 N HN 0.380 nan 8.380 nan 0.000 0.508 113 L N 0.930 122.284 121.223 0.217 0.000 2.326 113 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 113 L C 0.255 177.238 176.870 0.189 0.000 1.092 113 L CA -0.641 54.318 54.840 0.197 0.000 0.810 113 L CB 1.311 43.429 42.059 0.098 0.000 1.153 113 L HN 0.020 nan 8.230 nan 0.000 0.439 114 I N 4.791 125.495 120.570 0.223 0.000 2.306 114 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 114 I C -0.101 176.121 176.117 0.174 0.000 1.036 114 I CA -0.289 61.105 61.300 0.157 0.000 1.221 114 I CB 0.899 39.010 38.000 0.185 0.000 1.385 114 I HN 0.383 nan 8.210 nan 0.000 0.472 115 L N 6.853 128.136 121.223 0.100 0.000 2.325 115 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 115 L C 0.529 177.471 176.870 0.120 0.000 1.089 115 L CA -0.008 54.914 54.840 0.137 0.000 0.836 115 L CB 0.515 42.566 42.059 -0.014 0.000 1.184 115 L HN 0.663 nan 8.230 nan 0.000 0.444 116 S N 3.290 119.125 115.700 0.224 0.000 2.578 116 S HA 0.608 5.078 4.470 -0.000 0.000 0.301 116 S C -1.047 173.747 174.600 0.324 0.000 1.091 116 S CA -0.730 57.603 58.200 0.222 0.000 1.032 116 S CB 2.102 65.475 63.200 0.288 0.000 1.064 116 S HN 0.430 nan 8.310 nan 0.000 0.508 117 Y N 1.143 121.506 120.300 0.105 0.000 2.386 117 Y HA 0.597 5.146 4.550 -0.001 0.000 0.334 117 Y C -1.500 174.385 175.900 -0.025 0.000 1.002 117 Y CA -0.586 57.601 58.100 0.145 0.000 1.068 117 Y CB 1.449 39.984 38.460 0.124 0.000 1.203 117 Y HN 0.964 nan 8.280 nan 0.000 0.443 118 H N 3.820 122.525 119.070 -0.609 0.000 2.600 118 H HA 0.436 4.992 4.556 -0.000 0.000 0.357 118 H C -1.115 173.774 175.328 -0.732 0.000 1.106 118 H CA -0.929 54.789 56.048 -0.550 0.000 1.193 118 H CB 1.541 31.194 29.762 -0.182 0.000 1.594 118 H HN 0.540 nan 8.280 nan 0.000 0.526 119 N N 3.269 121.674 118.700 -0.491 0.000 2.540 119 N HA 0.090 4.829 4.740 -0.000 0.000 0.275 119 N C -0.756 174.654 175.510 -0.168 0.000 1.053 119 N CA -0.309 52.587 53.050 -0.258 0.000 0.876 119 N CB 0.402 38.791 38.487 -0.163 0.000 1.284 119 N HN 0.447 nan 8.380 nan 0.000 0.518 120 F N 1.497 121.404 119.950 -0.072 0.000 2.797 120 F HA 0.227 4.753 4.527 -0.001 0.000 0.302 120 F C 1.545 177.331 175.800 -0.023 0.000 1.130 120 F CA 0.390 58.369 58.000 -0.035 0.000 1.387 120 F CB 0.625 39.606 39.000 -0.032 0.000 1.107 120 F HN 0.502 nan 8.300 nan 0.000 0.577 121 E N -0.375 119.890 120.200 0.108 0.000 2.372 121 E HA 0.086 4.436 4.350 -0.000 0.000 0.201 121 E C 0.309 176.933 176.600 0.039 0.000 0.938 121 E CA 0.167 56.609 56.400 0.069 0.000 0.944 121 E CB 0.508 30.240 29.700 0.054 0.000 0.937 121 E HN 0.463 nan 8.360 nan 0.000 0.495 122 E N -0.990 119.226 120.200 0.027 0.000 2.439 122 E HA 0.302 4.652 4.350 -0.000 0.000 0.279 122 E C -1.239 175.380 176.600 0.032 0.000 1.077 122 E CA -0.863 55.554 56.400 0.028 0.000 0.849 122 E CB 1.256 30.975 29.700 0.032 0.000 1.408 122 E HN -0.250 nan 8.360 nan 0.000 0.457 123 T N 3.291 117.872 114.554 0.044 0.000 2.910 123 T HA 0.350 4.700 4.350 -0.000 0.000 0.323 123 T C -2.332 172.413 174.700 0.076 0.000 1.091 123 T CA -1.123 61.018 62.100 0.069 0.000 0.960 123 T CB 0.553 69.465 68.868 0.074 0.000 1.024 123 T HN 0.269 nan 8.240 nan 0.000 0.509 124 P HA 0.261 nan 4.420 nan 0.000 0.269 124 P C 0.972 178.295 177.300 0.038 0.000 1.209 124 P CA -0.005 63.123 63.100 0.046 0.000 0.776 124 P CB 0.720 32.439 31.700 0.032 0.000 0.876 125 E N 2.869 123.086 120.200 0.028 0.000 2.153 125 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 125 E C 1.212 177.823 176.600 0.018 0.000 0.988 125 E CA 1.611 58.034 56.400 0.038 0.000 0.811 125 E CB -1.049 28.667 29.700 0.027 0.000 0.746 125 E HN 0.699 nan 8.360 nan 0.000 0.466 126 N N 0.422 119.104 118.700 -0.028 0.000 2.322 126 N HA 0.070 4.810 4.740 -0.000 0.000 0.216 126 N C 1.328 176.758 175.510 -0.133 0.000 1.144 126 N CA 0.430 53.439 53.050 -0.067 0.000 0.830 126 N CB 0.337 38.774 38.487 -0.083 0.000 1.034 126 N HN 0.312 nan 8.380 nan 0.000 0.484 127 L N 0.149 121.292 121.223 -0.135 0.000 2.079 127 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 127 L C 2.545 179.227 176.870 -0.315 0.000 1.081 127 L CA 1.358 56.073 54.840 -0.209 0.000 0.752 127 L CB -0.754 41.247 42.059 -0.097 0.000 0.896 127 L HN 0.259 nan 8.230 nan 0.000 0.433 128 M N -0.833 118.493 119.600 -0.457 0.000 2.149 128 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 128 M C 2.464 178.721 176.300 -0.070 0.000 1.064 128 M CA 2.165 57.256 55.300 -0.350 0.000 1.102 128 M CB -0.845 31.672 32.600 -0.139 0.000 1.369 128 M HN 0.620 nan 8.290 nan 0.000 0.408 129 E N -0.634 119.523 120.200 -0.072 0.000 2.110 129 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 129 E C 2.114 178.678 176.600 -0.059 0.000 0.988 129 E CA 1.487 57.870 56.400 -0.028 0.000 0.804 129 E CB -1.263 28.415 29.700 -0.037 0.000 0.745 129 E HN 0.783 nan 8.360 nan 0.000 0.458 130 V N 0.039 119.851 119.914 -0.170 0.000 2.295 130 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 130 V C 2.039 177.977 176.094 -0.260 0.000 1.049 130 V CA 2.037 64.203 62.300 -0.222 0.000 1.024 130 V CB -0.696 30.808 31.823 -0.531 0.000 0.648 130 V HN 0.355 nan 8.190 nan 0.000 0.447 131 F N 0.742 120.398 119.950 -0.489 0.000 2.091 131 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 131 F C 2.741 178.191 175.800 -0.582 0.000 1.103 131 F CA 2.131 59.660 58.000 -0.785 0.000 1.228 131 F CB -0.562 37.377 39.000 -1.770 0.000 0.984 131 F HN 0.039 nan 8.300 nan 0.000 0.477 132 S N -0.696 114.932 115.700 -0.121 0.000 2.356 132 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 132 S C 1.990 176.620 174.600 0.049 0.000 1.032 132 S CA 1.521 59.816 58.200 0.158 0.000 1.005 132 S CB -0.397 62.935 63.200 0.219 0.000 0.867 132 S HN 0.443 nan 8.310 nan 0.000 0.449 133 E N 0.773 120.967 120.200 -0.010 0.000 2.072 133 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 133 E C 1.968 178.438 176.600 -0.218 0.000 0.985 133 E CA 0.833 57.196 56.400 -0.060 0.000 0.801 133 E CB -0.116 29.596 29.700 0.021 0.000 0.750 133 E HN 0.407 nan 8.360 nan 0.000 0.452 134 L N 0.248 121.312 121.223 -0.264 0.000 2.141 134 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 134 L C 2.554 179.296 176.870 -0.214 0.000 1.094 134 L CA 1.234 55.863 54.840 -0.352 0.000 0.763 134 L CB -0.470 41.404 42.059 -0.309 0.000 0.908 134 L HN 0.204 nan 8.230 nan 0.000 0.437 135 T N 0.147 114.648 114.554 -0.088 0.000 2.777 135 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 135 T C 2.054 176.745 174.700 -0.015 0.000 1.040 135 T CA 1.270 63.374 62.100 0.007 0.000 1.141 135 T CB -0.183 68.817 68.868 0.219 0.000 0.868 135 T HN 0.435 nan 8.240 nan 0.000 0.444 136 A N 1.092 123.902 122.820 -0.016 0.000 1.986 136 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 136 A C 2.120 179.673 177.584 -0.052 0.000 1.171 136 A CA 1.232 53.260 52.037 -0.015 0.000 0.640 136 A CB -0.786 18.209 19.000 -0.009 0.000 0.811 136 A HN 0.511 nan 8.150 nan 0.000 0.451 137 L N -1.364 119.792 121.223 -0.112 0.000 2.554 137 L HA 0.188 4.528 4.340 -0.000 0.000 0.226 137 L C 1.426 178.238 176.870 -0.095 0.000 1.137 137 L CA 0.316 55.083 54.840 -0.122 0.000 0.863 137 L CB -0.349 41.579 42.059 -0.217 0.000 0.985 137 L HN 0.499 nan 8.230 nan 0.000 0.451 138 A N 0.409 123.175 122.820 -0.090 0.000 2.466 138 A HA -0.153 4.167 4.320 -0.000 0.000 0.295 138 A C -1.940 175.597 177.584 -0.079 0.000 1.465 138 A CA -0.043 51.948 52.037 -0.078 0.000 0.744 138 A CB -1.954 17.021 19.000 -0.042 0.000 1.098 138 A HN 0.277 nan 8.150 nan 0.000 0.402 139 P HA 0.402 nan 4.420 nan 0.000 0.279 139 P C 0.936 178.200 177.300 -0.061 0.000 1.276 139 P CA -0.675 62.383 63.100 -0.071 0.000 0.801 139 P CB 0.714 32.364 31.700 -0.083 0.000 1.127 140 R N 0.230 120.731 120.500 0.002 0.000 2.091 140 R HA -0.021 4.319 4.340 -0.000 0.000 0.238 140 R C 0.046 176.310 176.300 -0.060 0.000 1.136 140 R CA 1.792 57.913 56.100 0.035 0.000 0.959 140 R CB -0.868 29.534 30.300 0.171 0.000 0.856 140 R HN 0.361 nan 8.270 nan 0.000 0.437 141 V N -0.038 119.817 119.914 -0.099 0.000 2.808 141 V HA 0.345 4.465 4.120 -0.000 0.000 0.308 141 V C -1.061 174.906 176.094 -0.212 0.000 1.099 141 V CA -1.099 61.056 62.300 -0.242 0.000 0.920 141 V CB 2.321 33.938 31.823 -0.344 0.000 1.014 141 V HN -0.149 nan 8.190 nan 0.000 0.425 142 V N 4.145 123.879 119.914 -0.300 0.000 2.383 142 V HA 0.460 4.579 4.120 -0.000 0.000 0.275 142 V C 0.001 176.002 176.094 -0.155 0.000 1.036 142 V CA -0.480 61.688 62.300 -0.221 0.000 0.889 142 V CB 1.442 33.114 31.823 -0.252 0.000 0.985 142 V HN 0.843 nan 8.190 nan 0.000 0.459 143 K N 5.850 126.181 120.400 -0.115 0.000 2.413 143 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 143 K C -1.440 175.063 176.600 -0.162 0.000 0.946 143 K CA -0.538 55.685 56.287 -0.107 0.000 0.823 143 K CB 1.288 33.773 32.500 -0.026 0.000 1.109 143 K HN 0.636 nan 8.250 nan 0.000 0.427 144 I N 3.439 123.866 120.570 -0.239 0.000 2.478 144 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 144 I C -0.992 174.944 176.117 -0.302 0.000 1.042 144 I CA -0.746 60.386 61.300 -0.281 0.000 1.067 144 I CB 2.100 39.803 38.000 -0.495 0.000 1.233 144 I HN 0.706 nan 8.210 nan 0.000 0.431 145 A N 6.814 129.349 122.820 -0.475 0.000 2.343 145 A HA 0.881 5.201 4.320 -0.000 0.000 0.308 145 A C -0.741 176.600 177.584 -0.405 0.000 1.092 145 A CA -0.536 51.207 52.037 -0.489 0.000 0.751 145 A CB 1.466 20.012 19.000 -0.755 0.000 1.203 145 A HN 0.551 nan 8.150 nan 0.000 0.452 146 V N -0.221 119.547 119.914 -0.243 0.000 3.102 146 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 146 V C -0.531 175.471 176.094 -0.153 0.000 1.135 146 V CA -1.049 61.150 62.300 -0.168 0.000 1.022 146 V CB 1.907 33.722 31.823 -0.013 0.000 1.056 146 V HN 0.960 nan 8.190 nan 0.000 0.436 147 M N 4.254 123.790 119.600 -0.107 0.000 2.149 147 M HA 0.687 5.167 4.480 -0.000 0.000 0.342 147 M C -2.821 173.472 176.300 -0.012 0.000 1.068 147 M CA -2.327 52.934 55.300 -0.064 0.000 0.991 147 M CB 1.883 34.459 32.600 -0.040 0.000 1.596 147 M HN 0.616 nan 8.290 nan 0.000 0.439 148 P HA 0.228 nan 4.420 nan 0.000 0.279 148 P C -0.982 176.328 177.300 0.017 0.000 1.239 148 P CA -0.093 63.015 63.100 0.013 0.000 0.789 148 P CB 0.946 32.654 31.700 0.012 0.000 0.933 149 K N 1.324 121.736 120.400 0.019 0.000 2.354 149 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 149 K C 0.602 177.212 176.600 0.016 0.000 1.038 149 K CA 0.364 56.662 56.287 0.019 0.000 1.052 149 K CB 0.161 32.673 32.500 0.020 0.000 0.861 149 K HN 0.599 nan 8.250 nan 0.000 0.535 150 N N -1.312 117.397 118.700 0.015 0.000 3.243 150 N HA 0.051 4.791 4.740 -0.000 0.000 0.280 150 N C 0.009 175.525 175.510 0.009 0.000 1.545 150 N CA -0.592 52.465 53.050 0.011 0.000 0.854 150 N CB 0.503 38.995 38.487 0.009 0.000 1.612 150 N HN -0.339 nan 8.380 nan 0.000 0.577 151 E N -0.568 119.636 120.200 0.006 0.000 2.072 151 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 151 E C 1.331 177.930 176.600 -0.002 0.000 0.985 151 E CA 1.411 57.813 56.400 0.003 0.000 0.801 151 E CB -0.069 29.632 29.700 0.000 0.000 0.750 151 E HN 0.641 nan 8.360 nan 0.000 0.452 152 Q N 0.953 120.750 119.800 -0.005 0.000 2.135 152 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 152 Q C 1.168 177.162 176.000 -0.010 0.000 0.981 152 Q CA 1.662 57.457 55.803 -0.014 0.000 0.856 152 Q CB -0.221 28.509 28.738 -0.014 0.000 0.902 152 Q HN 0.202 nan 8.270 nan 0.000 0.425 153 D N -1.077 119.327 120.400 0.007 0.000 2.149 153 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 153 D C 1.783 178.098 176.300 0.024 0.000 0.990 153 D CA 1.360 55.374 54.000 0.024 0.000 0.839 153 D CB -0.069 40.749 40.800 0.029 0.000 0.948 153 D HN 0.191 nan 8.370 nan 0.000 0.460 154 V N 0.849 120.771 119.914 0.013 0.000 2.307 154 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 154 V C 2.667 178.762 176.094 0.002 0.000 1.045 154 V CA 1.028 63.336 62.300 0.013 0.000 1.024 154 V CB -0.478 31.351 31.823 0.010 0.000 0.651 154 V HN 0.198 nan 8.190 nan 0.000 0.449 155 L N -0.086 121.127 121.223 -0.017 0.000 2.079 155 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 155 L C 2.390 179.210 176.870 -0.083 0.000 1.081 155 L CA 1.532 56.346 54.840 -0.043 0.000 0.752 155 L CB -0.740 41.290 42.059 -0.049 0.000 0.896 155 L HN 0.354 nan 8.230 nan 0.000 0.433 156 D N -0.104 120.245 120.400 -0.084 0.000 2.097 156 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 156 D C 2.138 178.380 176.300 -0.097 0.000 0.989 156 D CA 0.866 54.760 54.000 -0.178 0.000 0.827 156 D CB -0.202 40.552 40.800 -0.076 0.000 0.966 156 D HN 0.116 nan 8.370 nan 0.000 0.456 157 L N 0.382 121.651 121.223 0.076 0.000 2.042 157 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 157 L C 2.040 178.970 176.870 0.100 0.000 1.076 157 L CA 1.466 56.414 54.840 0.181 0.000 0.749 157 L CB -0.613 41.530 42.059 0.140 0.000 0.893 157 L HN 0.085 nan 8.230 nan 0.000 0.432 158 M N -0.323 119.289 119.600 0.019 0.000 2.099 158 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 158 M C 1.933 178.198 176.300 -0.059 0.000 1.067 158 M CA 1.686 56.983 55.300 -0.005 0.000 1.124 158 M CB -0.527 32.065 32.600 -0.014 0.000 1.353 158 M HN 0.249 nan 8.290 nan 0.000 0.410 159 N N -0.342 118.280 118.700 -0.131 0.000 2.149 159 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 159 N C 1.515 176.889 175.510 -0.226 0.000 1.019 159 N CA 1.457 54.386 53.050 -0.202 0.000 0.857 159 N CB -0.272 38.044 38.487 -0.286 0.000 0.997 159 N HN 0.338 nan 8.380 nan 0.000 0.426 160 Y N 1.253 121.425 120.300 -0.212 0.000 2.200 160 Y HA -0.082 4.467 4.550 -0.001 0.000 0.290 160 Y C 2.576 178.132 175.900 -0.574 0.000 1.137 160 Y CA 1.036 58.879 58.100 -0.428 0.000 1.163 160 Y CB -0.890 37.181 38.460 -0.649 0.000 0.988 160 Y HN 0.055 nan 8.280 nan 0.000 0.518 161 T N -0.379 114.045 114.554 -0.217 0.000 2.674 161 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 161 T C 2.018 176.621 174.700 -0.163 0.000 1.039 161 T CA 1.786 63.796 62.100 -0.151 0.000 1.150 161 T CB -0.256 68.638 68.868 0.043 0.000 0.864 161 T HN 0.076 nan 8.240 nan 0.000 0.427 162 R N 1.133 121.571 120.500 -0.103 0.000 2.081 162 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 162 R C 2.558 178.794 176.300 -0.107 0.000 1.131 162 R CA 1.771 57.821 56.100 -0.083 0.000 0.960 162 R CB -1.102 29.158 30.300 -0.067 0.000 0.856 162 R HN 0.413 nan 8.270 nan 0.000 0.436 163 G N -0.756 107.963 108.800 -0.136 0.000 2.459 163 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 163 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 163 G C 1.253 176.008 174.900 -0.241 0.000 1.183 163 G CA 0.854 45.845 45.100 -0.182 0.000 0.776 163 G HN 0.354 nan 8.290 nan 0.000 0.552 164 F N 0.796 120.558 119.950 -0.313 0.000 2.259 164 F HA 0.110 4.637 4.527 -0.001 0.000 0.298 164 F C 2.543 178.210 175.800 -0.221 0.000 1.088 164 F CA 1.323 59.144 58.000 -0.298 0.000 1.358 164 F CB 0.101 38.826 39.000 -0.458 0.000 1.040 164 F HN 0.052 nan 8.300 nan 0.000 0.505 165 K N 0.175 120.500 120.400 -0.125 0.000 2.148 165 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 165 K C 1.835 178.479 176.600 0.074 0.000 1.050 165 K CA 1.737 58.062 56.287 0.063 0.000 0.942 165 K CB -0.648 31.877 32.500 0.042 0.000 0.724 165 K HN 0.069 nan 8.250 nan 0.000 0.446 166 T N 0.805 115.355 114.554 -0.006 0.000 2.857 166 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 166 T C 1.587 176.278 174.700 -0.015 0.000 1.048 166 T CA 1.130 63.220 62.100 -0.016 0.000 1.139 166 T CB -0.085 68.751 68.868 -0.053 0.000 0.874 166 T HN 0.108 nan 8.240 nan 0.000 0.455 167 L N 0.811 122.007 121.223 -0.045 0.000 2.141 167 L HA 0.053 4.392 4.340 -0.000 0.000 0.209 167 L C 0.788 177.685 176.870 0.046 0.000 1.094 167 L CA 0.866 55.682 54.840 -0.040 0.000 0.763 167 L CB -0.128 41.849 42.059 -0.137 0.000 0.908 167 L HN 0.220 nan 8.230 nan 0.000 0.437 168 N N -0.245 118.532 118.700 0.129 0.000 2.765 168 N HA 0.158 4.898 4.740 -0.000 0.000 0.277 168 N C -2.002 173.623 175.510 0.190 0.000 1.750 168 N CA -0.765 52.396 53.050 0.185 0.000 0.827 168 N CB 0.965 39.641 38.487 0.315 0.000 1.200 168 N HN 0.044 nan 8.380 nan 0.000 0.494 169 P HA -0.097 nan 4.420 nan 0.000 0.223 169 P C 0.359 177.706 177.300 0.080 0.000 1.144 169 P CA 1.187 64.345 63.100 0.096 0.000 0.783 169 P CB 0.334 32.069 31.700 0.058 0.000 0.771 170 N N -1.320 117.417 118.700 0.062 0.000 2.280 170 N HA 0.004 4.743 4.740 -0.000 0.000 0.192 170 N C 0.686 176.192 175.510 -0.008 0.000 1.109 170 N CA -0.252 52.815 53.050 0.029 0.000 0.855 170 N CB 0.035 38.535 38.487 0.022 0.000 0.974 170 N HN 0.073 nan 8.380 nan 0.000 0.482 171 Q N 1.911 121.701 119.800 -0.017 0.000 2.256 171 Q HA 0.109 4.449 4.340 -0.000 0.000 0.254 171 Q C -0.923 174.903 176.000 -0.291 0.000 0.916 171 Q CA -0.116 55.573 55.803 -0.190 0.000 0.932 171 Q CB 0.630 29.197 28.738 -0.285 0.000 1.207 171 Q HN -0.009 nan 8.270 nan 0.000 0.426 172 E N 3.555 123.551 120.200 -0.339 0.000 2.259 172 E HA 0.136 4.486 4.350 -0.000 0.000 0.281 172 E C -0.974 175.317 176.600 -0.514 0.000 1.037 172 E CA 0.012 56.218 56.400 -0.324 0.000 0.854 172 E CB 0.529 30.047 29.700 -0.302 0.000 1.051 172 E HN 0.545 nan 8.360 nan 0.000 0.409 173 Y N 0.450 120.656 120.300 -0.156 0.000 2.429 173 Y HA 0.374 4.924 4.550 -0.000 0.000 0.342 173 Y C 0.073 175.844 175.900 -0.215 0.000 1.004 173 Y CA -0.898 57.123 58.100 -0.132 0.000 1.075 173 Y CB 1.813 40.284 38.460 0.019 0.000 1.214 173 Y HN 0.098 nan 8.280 nan 0.000 0.455 174 V N 2.864 122.734 119.914 -0.073 0.000 2.443 174 V HA 0.612 4.732 4.120 -0.000 0.000 0.293 174 V C -0.492 175.592 176.094 -0.016 0.000 1.021 174 V CA -0.621 61.629 62.300 -0.083 0.000 0.848 174 V CB 1.634 33.355 31.823 -0.170 0.000 0.998 174 V HN 0.898 nan 8.190 nan 0.000 0.424 175 T N 2.890 117.461 114.554 0.028 0.000 2.896 175 T HA 0.928 5.278 4.350 -0.000 0.000 0.297 175 T C -0.802 173.901 174.700 0.005 0.000 1.108 175 T CA -0.836 61.269 62.100 0.008 0.000 1.004 175 T CB 2.354 71.286 68.868 0.106 0.000 1.159 175 T HN 0.870 nan 8.240 nan 0.000 0.499 176 M N -0.153 119.420 119.600 -0.045 0.000 2.562 176 M HA 0.646 5.126 4.480 -0.000 0.000 0.281 176 M C -1.319 174.944 176.300 -0.061 0.000 1.195 176 M CA -0.871 54.406 55.300 -0.038 0.000 0.888 176 M CB 2.014 34.576 32.600 -0.064 0.000 1.731 176 M HN 0.595 nan 8.290 nan 0.000 0.493 177 S N 2.492 118.178 115.700 -0.025 0.000 2.429 177 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 177 S C -0.323 174.253 174.600 -0.040 0.000 1.115 177 S CA -0.716 57.465 58.200 -0.031 0.000 1.095 177 S CB 0.629 63.832 63.200 0.005 0.000 0.987 177 S HN 0.743 nan 8.310 nan 0.000 0.474 178 M N 3.350 122.903 119.600 -0.079 0.000 2.114 178 M HA 0.401 4.881 4.480 -0.000 0.000 0.280 178 M C 0.680 176.980 176.300 0.000 0.000 1.209 178 M CA 0.011 55.276 55.300 -0.058 0.000 1.044 178 M CB 0.741 33.258 32.600 -0.138 0.000 1.404 178 M HN 1.075 nan 8.290 nan 0.000 0.499 179 S N -0.673 115.050 115.700 0.038 0.000 3.960 179 S HA -0.172 4.298 4.470 -0.000 0.000 0.671 179 S C 0.342 174.972 174.600 0.051 0.000 1.405 179 S CA 0.566 58.798 58.200 0.054 0.000 1.519 179 S CB -0.517 62.709 63.200 0.044 0.000 0.362 179 S HN 0.985 nan 8.310 nan 0.000 1.244 180 K N 0.108 120.538 120.400 0.049 0.000 2.074 180 K HA -0.154 4.165 4.320 -0.000 0.000 0.209 180 K C 2.217 178.838 176.600 0.035 0.000 1.048 180 K CA 1.956 58.269 56.287 0.042 0.000 0.926 180 K CB -0.427 32.096 32.500 0.037 0.000 0.713 180 K HN 0.673 nan 8.250 nan 0.000 0.444 181 L N 0.583 121.824 121.223 0.030 0.000 2.191 181 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 181 L C 1.842 178.725 176.870 0.023 0.000 1.103 181 L CA 2.085 56.939 54.840 0.024 0.000 0.769 181 L CB -0.557 41.514 42.059 0.021 0.000 0.908 181 L HN 0.315 nan 8.230 nan 0.000 0.438 182 G N -1.865 106.950 108.800 0.025 0.000 3.042 182 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.212 182 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.212 182 G C 1.528 176.448 174.900 0.034 0.000 1.166 182 G CA -0.099 45.015 45.100 0.023 0.000 0.767 182 G HN 0.286 nan 8.290 nan 0.000 0.546 183 R N 0.106 120.630 120.500 0.040 0.000 2.103 183 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 183 R C 2.188 178.515 176.300 0.046 0.000 1.142 183 R CA 1.012 57.141 56.100 0.049 0.000 0.960 183 R CB -0.241 30.086 30.300 0.045 0.000 0.858 183 R HN 0.258 nan 8.270 nan 0.000 0.439 184 I N 1.152 121.743 120.570 0.035 0.000 2.335 184 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 184 I C 2.541 178.680 176.117 0.036 0.000 1.129 184 I CA 1.731 63.049 61.300 0.031 0.000 1.402 184 I CB -1.242 36.771 38.000 0.021 0.000 1.069 184 I HN 0.259 nan 8.210 nan 0.000 0.424 185 S N 0.913 116.635 115.700 0.037 0.000 2.399 185 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 185 S C 2.108 176.743 174.600 0.058 0.000 1.022 185 S CA 0.909 59.133 58.200 0.041 0.000 0.983 185 S CB -0.288 62.934 63.200 0.035 0.000 0.803 185 S HN 0.345 nan 8.310 nan 0.000 0.480 186 R N 1.013 121.555 120.500 0.070 0.000 2.093 186 R HA 0.361 4.701 4.340 -0.000 0.000 0.224 186 R C 2.309 178.661 176.300 0.086 0.000 1.101 186 R CA 0.996 57.154 56.100 0.098 0.000 0.979 186 R CB -0.654 29.725 30.300 0.131 0.000 0.877 186 R HN 0.389 nan 8.270 nan 0.000 0.441 187 L N -0.149 121.113 121.223 0.066 0.000 2.201 187 L HA -0.028 4.311 4.340 -0.000 0.000 0.212 187 L C 1.712 178.613 176.870 0.052 0.000 1.105 187 L CA 1.012 55.885 54.840 0.055 0.000 0.775 187 L CB -0.351 41.734 42.059 0.042 0.000 0.913 187 L HN 0.187 nan 8.230 nan 0.000 0.440 188 A N -0.465 122.386 122.820 0.050 0.000 2.411 188 A HA 0.432 4.752 4.320 -0.000 0.000 0.251 188 A C 2.177 179.792 177.584 0.052 0.000 1.317 188 A CA 0.600 52.663 52.037 0.043 0.000 0.904 188 A CB -0.280 18.738 19.000 0.031 0.000 0.993 188 A HN 0.285 nan 8.150 nan 0.000 0.504 189 A N 0.713 123.574 122.820 0.069 0.000 1.892 189 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 189 A C 1.776 179.403 177.584 0.072 0.000 1.188 189 A CA 2.090 54.176 52.037 0.082 0.000 0.631 189 A CB -0.476 18.591 19.000 0.112 0.000 0.822 189 A HN 0.452 nan 8.150 nan 0.000 0.447 190 D N -0.640 119.800 120.400 0.067 0.000 2.104 190 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 190 D C 1.869 178.196 176.300 0.044 0.000 0.994 190 D CA 1.467 55.502 54.000 0.059 0.000 0.830 190 D CB -0.478 40.354 40.800 0.054 0.000 0.959 190 D HN 0.364 nan 8.370 nan 0.000 0.452 191 L N 1.114 122.359 121.223 0.036 0.000 2.046 191 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 191 L C 2.097 178.978 176.870 0.017 0.000 1.077 191 L CA 1.392 56.246 54.840 0.023 0.000 0.747 191 L CB -0.395 41.674 42.059 0.017 0.000 0.896 191 L HN 0.151 nan 8.230 nan 0.000 0.432 192 I N -4.371 116.213 120.570 0.024 0.000 3.419 192 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 192 I C 1.413 177.543 176.117 0.021 0.000 1.268 192 I CA 0.588 61.897 61.300 0.015 0.000 1.414 192 I CB -0.415 37.599 38.000 0.023 0.000 1.074 192 I HN 0.321 nan 8.210 nan 0.000 0.457 193 G N 1.618 110.443 108.800 0.042 0.000 2.131 193 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.201 193 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.201 193 G C 0.223 175.178 174.900 0.092 0.000 1.000 193 G CA 0.205 45.342 45.100 0.062 0.000 0.680 193 G HN 0.531 nan 8.290 nan 0.000 0.514 194 S N -0.002 115.746 115.700 0.081 0.000 2.465 194 S HA 0.610 5.079 4.470 -0.000 0.000 0.279 194 S C 1.698 176.328 174.600 0.050 0.000 1.201 194 S CA 0.589 58.835 58.200 0.076 0.000 1.053 194 S CB 1.042 64.294 63.200 0.086 0.000 0.953 194 S HN 0.471 nan 8.310 nan 0.000 0.488 195 S N 4.491 120.157 115.700 -0.056 0.000 2.402 195 S HA 0.043 4.513 4.470 -0.000 0.000 0.229 195 S C -0.047 174.641 174.600 0.147 0.000 1.021 195 S CA 0.661 58.813 58.200 -0.079 0.000 0.974 195 S CB -0.079 62.904 63.200 -0.360 0.000 0.800 195 S HN 0.760 nan 8.310 nan 0.000 0.484 196 W N 0.369 121.699 121.300 0.050 0.000 2.781 196 W HA 0.650 5.310 4.660 -0.000 0.000 0.345 196 W C 0.279 176.843 176.519 0.075 0.000 1.085 196 W CA -1.361 56.014 57.345 0.050 0.000 1.198 196 W CB 0.297 29.773 29.460 0.027 0.000 1.423 196 W HN -0.249 nan 8.180 nan 0.000 0.532 197 T N 0.971 115.719 114.554 0.323 0.000 2.919 197 T HA 0.753 5.102 4.350 -0.000 0.000 0.282 197 T C -1.696 173.178 174.700 0.290 0.000 1.020 197 T CA -0.329 61.924 62.100 0.254 0.000 0.994 197 T CB 1.159 70.129 68.868 0.169 0.000 1.180 197 T HN 0.153 nan 8.240 nan 0.000 0.566 198 F N 1.069 121.065 119.950 0.076 0.000 2.556 198 F HA 0.759 5.286 4.527 0.000 0.000 0.314 198 F C -0.752 175.068 175.800 0.034 0.000 1.106 198 F CA -0.424 57.609 58.000 0.056 0.000 0.911 198 F CB 1.529 40.571 39.000 0.070 0.000 1.190 198 F HN 0.770 nan 8.300 nan 0.000 0.448 199 A N 2.767 125.259 122.820 -0.547 0.000 2.604 199 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 199 A C -1.197 176.103 177.584 -0.474 0.000 1.067 199 A CA -0.380 51.436 52.037 -0.369 0.000 0.683 199 A CB 1.154 20.055 19.000 -0.165 0.000 1.281 199 A HN 1.037 nan 8.150 nan 0.000 0.407 200 S N 1.710 117.236 115.700 -0.290 0.000 2.562 200 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 200 S C 1.083 175.586 174.600 -0.162 0.000 1.281 200 S CA -0.613 57.451 58.200 -0.226 0.000 1.045 200 S CB 1.035 64.161 63.200 -0.122 0.000 0.962 200 S HN 1.117 nan 8.310 nan 0.000 0.503 201 L N 1.022 122.155 121.223 -0.150 0.000 1.989 201 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 201 L C 0.560 177.382 176.870 -0.081 0.000 1.071 201 L CA 2.125 56.896 54.840 -0.115 0.000 0.749 201 L CB -1.333 40.661 42.059 -0.108 0.000 0.890 201 L HN 0.911 nan 8.230 nan 0.000 0.431 202 E N 0.034 120.193 120.200 -0.068 0.000 2.250 202 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 202 E C -0.175 176.402 176.600 -0.038 0.000 1.018 202 E CA -0.733 55.639 56.400 -0.047 0.000 0.873 202 E CB 0.404 30.081 29.700 -0.038 0.000 1.134 202 E HN 0.126 nan 8.360 nan 0.000 0.403 207 P HA 0.494 nan 4.420 nan 0.000 0.275 207 P C 0.723 178.065 177.300 0.070 0.000 1.228 207 P CA 1.342 64.474 63.100 0.054 0.000 0.786 207 P CB 0.746 32.476 31.700 0.050 0.000 0.927 208 G N -0.343 108.494 108.800 0.062 0.000 2.143 208 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.248 208 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.248 208 G C 0.167 175.119 174.900 0.087 0.000 0.991 208 G CA -0.241 44.901 45.100 0.070 0.000 0.689 208 G HN 0.550 nan 8.290 nan 0.000 0.522 209 Q N -0.654 119.192 119.800 0.078 0.000 2.204 209 Q HA 0.777 5.117 4.340 -0.000 0.000 0.254 209 Q C 0.402 176.433 176.000 0.053 0.000 0.981 209 Q CA -0.582 55.270 55.803 0.082 0.000 0.897 209 Q CB 1.402 30.179 28.738 0.066 0.000 1.273 209 Q HN 0.446 nan 8.270 nan 0.000 0.464 210 I N 0.831 121.427 120.570 0.043 0.000 2.436 210 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 210 I C 0.338 176.443 176.117 -0.020 0.000 1.010 210 I CA -0.681 60.630 61.300 0.019 0.000 1.098 210 I CB 1.866 39.886 38.000 0.034 0.000 1.266 210 I HN 0.520 nan 8.210 nan 0.000 0.434 211 S N 5.370 121.056 115.700 -0.022 0.000 2.585 211 S HA 0.116 4.586 4.470 -0.000 0.000 0.273 211 S C 0.955 175.524 174.600 -0.052 0.000 1.339 211 S CA -0.618 57.556 58.200 -0.043 0.000 1.028 211 S CB 1.241 64.424 63.200 -0.030 0.000 0.906 211 S HN 0.635 nan 8.310 nan 0.000 0.528 212 L N 2.557 123.736 121.223 -0.074 0.000 2.042 212 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 212 L C 2.571 179.416 176.870 -0.042 0.000 1.076 212 L CA 2.490 57.287 54.840 -0.071 0.000 0.749 212 L CB -1.617 40.390 42.059 -0.086 0.000 0.893 212 L HN 0.958 nan 8.230 nan 0.000 0.432 213 A N -0.774 122.025 122.820 -0.034 0.000 1.883 213 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 213 A C 2.030 179.607 177.584 -0.012 0.000 1.186 213 A CA 1.987 54.011 52.037 -0.021 0.000 0.624 213 A CB -0.905 18.084 19.000 -0.018 0.000 0.822 213 A HN 0.543 nan 8.150 nan 0.000 0.444 214 D N -1.137 119.256 120.400 -0.011 0.000 2.144 214 D HA -0.113 4.526 4.640 -0.000 0.000 0.200 214 D C 1.812 178.113 176.300 0.002 0.000 0.978 214 D CA 1.554 55.553 54.000 -0.002 0.000 0.833 214 D CB -0.330 40.470 40.800 0.000 0.000 0.961 214 D HN 0.399 nan 8.370 nan 0.000 0.470 215 M N 0.776 120.375 119.600 -0.003 0.000 2.117 215 M HA -0.098 4.381 4.480 -0.000 0.000 0.262 215 M C 1.893 178.199 176.300 0.009 0.000 1.065 215 M CA 1.488 56.791 55.300 0.006 0.000 1.114 215 M CB -0.026 32.573 32.600 -0.001 0.000 1.361 215 M HN -0.198 nan 8.290 nan 0.000 0.408 216 R N 0.026 120.527 120.500 0.001 0.000 2.081 216 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 216 R C 2.489 178.794 176.300 0.009 0.000 1.131 216 R CA 2.127 58.230 56.100 0.005 0.000 0.960 216 R CB -0.774 29.526 30.300 -0.001 0.000 0.856 216 R HN 0.505 nan 8.270 nan 0.000 0.436 217 K N 1.182 121.586 120.400 0.007 0.000 2.057 217 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 217 K C 1.858 178.465 176.600 0.012 0.000 1.049 217 K CA 1.775 58.067 56.287 0.008 0.000 0.931 217 K CB -0.848 31.655 32.500 0.006 0.000 0.714 217 K HN 0.204 nan 8.250 nan 0.000 0.440 218 I N 0.583 121.162 120.570 0.014 0.000 2.439 218 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 218 I C 2.682 178.812 176.117 0.022 0.000 1.139 218 I CA 0.944 62.255 61.300 0.018 0.000 1.438 218 I CB -0.118 37.895 38.000 0.021 0.000 1.085 218 I HN 0.167 nan 8.210 nan 0.000 0.427 219 K N 0.603 121.018 120.400 0.024 0.000 2.063 219 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 219 K C 1.903 178.518 176.600 0.024 0.000 1.048 219 K CA 1.592 57.896 56.287 0.028 0.000 0.928 219 K CB -0.546 31.972 32.500 0.030 0.000 0.713 219 K HN 0.532 nan 8.250 nan 0.000 0.442 220 E N -0.242 119.970 120.200 0.020 0.000 2.110 220 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 220 E C 2.036 178.646 176.600 0.017 0.000 0.988 220 E CA 1.483 57.894 56.400 0.017 0.000 0.804 220 E CB -0.173 29.535 29.700 0.014 0.000 0.745 220 E HN 0.176 nan 8.360 nan 0.000 0.458 221 V N 1.284 121.207 119.914 0.016 0.000 2.427 221 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 221 V C 2.185 178.289 176.094 0.017 0.000 1.051 221 V CA 1.334 63.643 62.300 0.015 0.000 1.048 221 V CB -0.306 31.526 31.823 0.014 0.000 0.666 221 V HN 0.266 nan 8.190 nan 0.000 0.456 222 L N -1.000 120.235 121.223 0.020 0.000 2.313 222 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 222 L C 0.627 177.510 176.870 0.022 0.000 1.119 222 L CA 0.312 55.165 54.840 0.021 0.000 0.809 222 L CB -0.505 41.570 42.059 0.026 0.000 0.933 222 L HN 0.358 nan 8.230 nan 0.000 0.449 223 D N 0.000 120.413 120.400 0.022 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.014 54.000 0.023 0.000 0.868 223 D CB 0.000 40.812 40.800 0.019 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683