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 1v4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTLSDKDKST VKALWGKISK SADAIGADAL GRMLAVYPQT KTYFSHWPDM DATA SEQUENCE SPGSGPVKAH GKKVMGGVAL AVSKIDDLTT GLGDLSELHA FKMRVDPSNF DATA SEQUENCE KILSHCILVV VAKMFPKEFT PDAHVSLDKF LASVALALAE RYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.006 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N 0.805 115.363 114.554 0.007 0.000 2.932 2 T HA 0.483 4.833 4.350 -0.000 0.000 0.312 2 T C 0.216 174.929 174.700 0.022 0.000 1.071 2 T CA -0.638 61.469 62.100 0.013 0.000 1.128 2 T CB -0.223 68.651 68.868 0.009 0.000 0.984 2 T HN 0.660 nan 8.240 nan 0.000 0.549 3 L N 3.798 125.040 121.223 0.032 0.000 2.292 3 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 3 L C 1.225 178.110 176.870 0.026 0.000 1.065 3 L CA -0.896 53.969 54.840 0.041 0.000 0.806 3 L CB 1.329 43.429 42.059 0.068 0.000 1.175 3 L HN 0.987 nan 8.230 nan 0.000 0.431 4 S N 0.557 116.269 115.700 0.020 0.000 2.634 4 S HA 0.110 4.580 4.470 -0.000 0.000 0.261 4 S C 0.680 175.285 174.600 0.008 0.000 1.271 4 S CA -0.706 57.501 58.200 0.011 0.000 0.985 4 S CB 1.037 64.242 63.200 0.008 0.000 0.968 4 S HN 0.607 nan 8.310 nan 0.000 0.568 5 D N 0.715 121.117 120.400 0.003 0.000 2.123 5 D HA -0.135 4.504 4.640 -0.000 0.000 0.196 5 D C 1.812 178.110 176.300 -0.004 0.000 0.992 5 D CA 1.198 55.198 54.000 -0.001 0.000 0.833 5 D CB -0.233 40.566 40.800 -0.002 0.000 0.954 5 D HN 0.584 nan 8.370 nan 0.000 0.455 6 K N 1.131 121.530 120.400 -0.003 0.000 2.032 6 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 6 K C 1.336 177.932 176.600 -0.006 0.000 1.048 6 K CA 1.308 57.592 56.287 -0.005 0.000 0.927 6 K CB -0.187 32.311 32.500 -0.004 0.000 0.712 6 K HN 0.030 nan 8.250 nan 0.000 0.441 7 D N 0.910 121.311 120.400 0.002 0.000 2.097 7 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 7 D C 1.983 178.273 176.300 -0.016 0.000 0.989 7 D CA 1.215 55.220 54.000 0.007 0.000 0.827 7 D CB -0.001 40.819 40.800 0.032 0.000 0.966 7 D HN 0.323 nan 8.370 nan 0.000 0.456 8 K N 0.648 121.037 120.400 -0.018 0.000 2.057 8 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 8 K C 2.341 178.905 176.600 -0.061 0.000 1.049 8 K CA 1.422 57.681 56.287 -0.046 0.000 0.931 8 K CB -0.117 32.368 32.500 -0.025 0.000 0.714 8 K HN 0.111 nan 8.250 nan 0.000 0.440 9 S N 0.255 115.933 115.700 -0.035 0.000 2.406 9 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 9 S C 2.056 176.637 174.600 -0.033 0.000 1.020 9 S CA 1.402 59.583 58.200 -0.031 0.000 0.965 9 S CB -0.406 62.783 63.200 -0.018 0.000 0.798 9 S HN 0.117 nan 8.310 nan 0.000 0.488 10 T N 2.251 116.786 114.554 -0.031 0.000 2.737 10 T HA 0.031 4.381 4.350 -0.000 0.000 0.265 10 T C 1.884 176.561 174.700 -0.039 0.000 1.038 10 T CA 1.363 63.448 62.100 -0.024 0.000 1.144 10 T CB -0.496 68.365 68.868 -0.011 0.000 0.866 10 T HN 0.280 nan 8.240 nan 0.000 0.434 11 V N 1.584 121.444 119.914 -0.089 0.000 2.343 11 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 11 V C 2.430 178.441 176.094 -0.138 0.000 1.051 11 V CA 1.561 63.751 62.300 -0.183 0.000 1.036 11 V CB -0.459 31.088 31.823 -0.460 0.000 0.654 11 V HN 0.470 nan 8.190 nan 0.000 0.451 12 K N 0.167 120.500 120.400 -0.110 0.000 2.097 12 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 12 K C 2.309 178.923 176.600 0.024 0.000 1.050 12 K CA 1.375 57.643 56.287 -0.032 0.000 0.938 12 K CB -0.360 32.118 32.500 -0.037 0.000 0.718 12 K HN 0.478 nan 8.250 nan 0.000 0.442 13 A N 1.449 124.265 122.820 -0.006 0.000 1.898 13 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 13 A C 2.111 179.684 177.584 -0.019 0.000 1.181 13 A CA 1.080 53.112 52.037 -0.009 0.000 0.620 13 A CB -0.504 18.488 19.000 -0.013 0.000 0.819 13 A HN 0.207 nan 8.150 nan 0.000 0.442 14 L N -1.068 120.151 121.223 -0.006 0.000 2.046 14 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 14 L C 2.302 179.146 176.870 -0.044 0.000 1.077 14 L CA 1.842 56.668 54.840 -0.024 0.000 0.747 14 L CB -0.524 41.558 42.059 0.038 0.000 0.896 14 L HN 0.698 nan 8.230 nan 0.000 0.432 15 W N 0.197 121.399 121.300 -0.162 0.000 2.358 15 W HA -0.173 4.487 4.660 -0.000 0.000 0.303 15 W C 1.973 178.407 176.519 -0.141 0.000 1.208 15 W CA 1.439 58.688 57.345 -0.159 0.000 1.274 15 W CB -0.432 28.933 29.460 -0.157 0.000 1.138 15 W HN 0.353 nan 8.180 nan 0.000 0.515 16 G N 1.104 109.843 108.800 -0.101 0.000 2.440 16 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 16 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 16 G C 1.591 176.340 174.900 -0.252 0.000 1.154 16 G CA 1.113 46.113 45.100 -0.165 0.000 0.767 16 G HN 0.216 nan 8.290 nan 0.000 0.552 17 K N 0.367 120.615 120.400 -0.252 0.000 2.103 17 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 17 K C 2.432 178.742 176.600 -0.484 0.000 1.052 17 K CA 1.301 57.415 56.287 -0.289 0.000 0.945 17 K CB -0.146 32.210 32.500 -0.240 0.000 0.722 17 K HN 0.660 nan 8.250 nan 0.000 0.443 18 I N -1.229 118.926 120.570 -0.691 0.000 3.941 18 I HA 0.016 4.186 4.170 -0.000 0.000 0.321 18 I C 2.032 177.707 176.117 -0.737 0.000 1.284 18 I CA 0.255 61.023 61.300 -0.887 0.000 1.226 18 I CB -0.035 37.364 38.000 -1.001 0.000 1.045 18 I HN -0.104 nan 8.210 nan 0.000 0.420 19 S N 1.612 116.722 115.700 -0.983 0.000 2.400 19 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 19 S C 1.981 176.290 174.600 -0.485 0.000 1.025 19 S CA 1.410 58.939 58.200 -1.118 0.000 0.993 19 S CB -0.480 61.979 63.200 -1.235 0.000 0.808 19 S HN 0.472 nan 8.310 nan 0.000 0.478 20 K N 1.758 121.967 120.400 -0.318 0.000 2.152 20 K HA 0.053 4.373 4.320 -0.000 0.000 0.206 20 K C 1.295 177.843 176.600 -0.087 0.000 1.048 20 K CA 1.431 57.629 56.287 -0.149 0.000 0.933 20 K CB -0.248 32.197 32.500 -0.092 0.000 0.721 20 K HN 0.489 nan 8.250 nan 0.000 0.447 21 S N -0.322 115.336 115.700 -0.071 0.000 2.582 21 S HA 0.265 4.735 4.470 -0.000 0.000 0.234 21 S C 1.314 175.904 174.600 -0.017 0.000 0.961 21 S CA 0.093 58.299 58.200 0.009 0.000 0.953 21 S CB 0.833 64.127 63.200 0.156 0.000 0.800 21 S HN 0.354 nan 8.310 nan 0.000 0.471 22 A N 2.780 125.545 122.820 -0.092 0.000 1.892 22 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 22 A C 1.819 179.431 177.584 0.047 0.000 1.188 22 A CA 2.009 54.033 52.037 -0.022 0.000 0.631 22 A CB -0.612 18.399 19.000 0.019 0.000 0.822 22 A HN 0.377 nan 8.150 nan 0.000 0.447 23 D N -0.251 120.166 120.400 0.028 0.000 2.144 23 D HA 0.002 4.642 4.640 -0.000 0.000 0.199 23 D C 2.195 178.509 176.300 0.023 0.000 0.984 23 D CA 1.488 55.505 54.000 0.029 0.000 0.834 23 D CB -0.421 40.389 40.800 0.016 0.000 0.955 23 D HN 0.455 nan 8.370 nan 0.000 0.465 24 A N 0.447 123.277 122.820 0.018 0.000 1.897 24 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 24 A C 2.333 179.930 177.584 0.022 0.000 1.181 24 A CA 0.669 52.713 52.037 0.011 0.000 0.620 24 A CB -0.607 18.396 19.000 0.004 0.000 0.821 24 A HN 0.164 nan 8.150 nan 0.000 0.443 25 I N -0.229 120.366 120.570 0.043 0.000 2.226 25 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 25 I C 2.716 178.862 176.117 0.048 0.000 1.100 25 I CA 1.134 62.466 61.300 0.054 0.000 1.374 25 I CB -0.617 37.433 38.000 0.085 0.000 1.057 25 I HN 0.397 nan 8.210 nan 0.000 0.413 26 G N 0.521 109.354 108.800 0.056 0.000 2.446 26 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.217 26 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.217 26 G C 1.865 176.787 174.900 0.038 0.000 1.168 26 G CA 0.894 46.023 45.100 0.048 0.000 0.771 26 G HN 0.494 nan 8.290 nan 0.000 0.551 27 A N 0.685 123.522 122.820 0.028 0.000 1.902 27 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 27 A C 2.134 179.732 177.584 0.024 0.000 1.181 27 A CA 2.286 54.336 52.037 0.022 0.000 0.623 27 A CB -0.563 18.440 19.000 0.006 0.000 0.818 27 A HN 0.347 nan 8.150 nan 0.000 0.443 28 D N -0.360 120.051 120.400 0.017 0.000 2.117 28 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 28 D C 2.147 178.459 176.300 0.021 0.000 0.982 28 D CA 1.520 55.526 54.000 0.011 0.000 0.828 28 D CB -0.267 40.532 40.800 -0.002 0.000 0.967 28 D HN 0.314 nan 8.370 nan 0.000 0.464 29 A N 0.195 123.031 122.820 0.026 0.000 1.902 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 29 A C 2.235 179.855 177.584 0.060 0.000 1.181 29 A CA 1.236 53.294 52.037 0.035 0.000 0.623 29 A CB -0.864 18.154 19.000 0.030 0.000 0.818 29 A HN 0.349 nan 8.150 nan 0.000 0.443 30 L N -0.044 121.217 121.223 0.064 0.000 2.056 30 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 30 L C 2.482 179.388 176.870 0.058 0.000 1.078 30 L CA 2.061 56.946 54.840 0.075 0.000 0.749 30 L CB -0.902 41.220 42.059 0.105 0.000 0.901 30 L HN 0.332 nan 8.230 nan 0.000 0.433 31 G N -0.936 107.896 108.800 0.052 0.000 2.440 31 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 31 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 31 G C 1.781 176.712 174.900 0.052 0.000 1.154 31 G CA 0.885 46.011 45.100 0.044 0.000 0.767 31 G HN 0.358 nan 8.290 nan 0.000 0.552 32 R N -0.779 119.757 120.500 0.061 0.000 2.075 32 R HA 0.151 4.491 4.340 -0.000 0.000 0.232 32 R C 2.596 178.986 176.300 0.151 0.000 1.126 32 R CA 1.192 57.340 56.100 0.080 0.000 0.963 32 R CB -0.377 29.965 30.300 0.071 0.000 0.858 32 R HN 0.383 nan 8.270 nan 0.000 0.435 33 M N 0.793 120.500 119.600 0.178 0.000 2.082 33 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 33 M C 1.823 178.267 176.300 0.240 0.000 1.069 33 M CA 1.808 57.268 55.300 0.268 0.000 1.102 33 M CB -0.030 32.675 32.600 0.175 0.000 1.336 33 M HN 0.149 nan 8.290 nan 0.000 0.404 34 L N -0.372 120.927 121.223 0.127 0.000 2.109 34 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 34 L C 2.658 179.580 176.870 0.088 0.000 1.086 34 L CA 1.049 55.947 54.840 0.095 0.000 0.760 34 L CB -0.805 41.269 42.059 0.025 0.000 0.910 34 L HN 0.376 nan 8.230 nan 0.000 0.437 35 A N -0.710 122.149 122.820 0.065 0.000 1.935 35 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 35 A C 2.217 179.791 177.584 -0.018 0.000 1.178 35 A CA 0.980 53.032 52.037 0.026 0.000 0.640 35 A CB -0.423 18.586 19.000 0.015 0.000 0.825 35 A HN 0.153 nan 8.150 nan 0.000 0.447 36 V N -1.923 117.966 119.914 -0.042 0.000 2.649 36 V HA -0.060 4.060 4.120 -0.000 0.000 0.248 36 V C 0.350 176.150 176.094 -0.490 0.000 1.054 36 V CA 0.926 63.057 62.300 -0.282 0.000 1.073 36 V CB -0.714 30.898 31.823 -0.351 0.000 0.699 36 V HN 0.590 nan 8.190 nan 0.000 0.463 37 Y N -0.339 119.998 120.300 0.062 0.000 2.748 37 Y HA 0.396 4.946 4.550 -0.000 0.000 0.359 37 Y C -1.975 173.965 175.900 0.066 0.000 1.030 37 Y CA -2.397 55.741 58.100 0.064 0.000 1.169 37 Y CB 0.697 39.204 38.460 0.078 0.000 1.127 37 Y HN 0.165 nan 8.280 nan 0.000 0.644 38 P HA -0.211 nan 4.420 nan 0.000 0.225 38 P C 1.447 178.813 177.300 0.111 0.000 1.148 38 P CA 1.216 64.376 63.100 0.101 0.000 0.779 38 P CB 0.321 32.052 31.700 0.051 0.000 0.780 39 Q N 0.196 120.072 119.800 0.127 0.000 2.181 39 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 39 Q C 1.427 177.512 176.000 0.142 0.000 0.980 39 Q CA 2.439 58.306 55.803 0.105 0.000 0.862 39 Q CB -2.136 26.664 28.738 0.103 0.000 0.905 39 Q HN 0.331 nan 8.270 nan 0.000 0.429 40 T N -1.607 113.077 114.554 0.217 0.000 3.035 40 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 40 T C 1.584 176.514 174.700 0.385 0.000 1.109 40 T CA 0.764 63.062 62.100 0.329 0.000 1.119 40 T CB -0.017 69.045 68.868 0.322 0.000 0.900 40 T HN 0.320 nan 8.240 nan 0.000 0.503 41 K N 1.379 121.920 120.400 0.234 0.000 2.280 41 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 41 K C 2.534 179.202 176.600 0.113 0.000 1.047 41 K CA 1.552 57.966 56.287 0.212 0.000 0.942 41 K CB -0.444 32.118 32.500 0.105 0.000 0.739 41 K HN 0.677 nan 8.250 nan 0.000 0.457 42 T N -1.740 112.796 114.554 -0.030 0.000 2.977 42 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 42 T C 1.428 175.855 174.700 -0.456 0.000 1.105 42 T CA 0.994 62.940 62.100 -0.256 0.000 1.116 42 T CB -0.323 68.314 68.868 -0.384 0.000 0.878 42 T HN 0.233 nan 8.240 nan 0.000 0.509 43 Y N -0.384 119.766 120.300 -0.251 0.000 2.482 43 Y HA 0.432 4.982 4.550 -0.000 0.000 0.270 43 Y C 0.783 176.163 175.900 -0.867 0.000 1.152 43 Y CA -0.637 57.114 58.100 -0.581 0.000 1.292 43 Y CB 0.163 38.119 38.460 -0.840 0.000 1.070 43 Y HN 0.252 nan 8.280 nan 0.000 0.528 44 F N -1.675 118.117 119.950 -0.263 0.000 2.764 44 F HA 0.154 4.681 4.527 -0.000 0.000 0.310 44 F C 1.784 177.251 175.800 -0.555 0.000 1.124 44 F CA -0.259 57.279 58.000 -0.771 0.000 1.252 44 F CB 0.152 38.505 39.000 -1.077 0.000 1.010 44 F HN -0.070 nan 8.300 nan 0.000 0.518 45 S N -0.598 115.047 115.700 -0.091 0.000 2.481 45 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 45 S C 1.913 176.547 174.600 0.056 0.000 0.996 45 S CA 1.163 59.361 58.200 -0.003 0.000 0.942 45 S CB -0.774 62.428 63.200 0.004 0.000 0.768 45 S HN 0.602 nan 8.310 nan 0.000 0.520 46 H N -1.513 117.560 119.070 0.004 0.000 2.529 46 H HA 0.086 4.642 4.556 -0.000 0.000 0.277 46 H C -0.184 175.310 175.328 0.276 0.000 0.999 46 H CA -0.148 55.960 56.048 0.101 0.000 1.256 46 H CB -0.815 28.993 29.762 0.077 0.000 1.402 46 H HN 0.424 nan 8.280 nan 0.000 0.566 47 W N 3.453 124.592 121.300 -0.268 0.000 2.216 47 W HA 0.194 4.854 4.660 -0.000 0.000 0.326 47 W C -1.235 175.258 176.519 -0.044 0.000 1.319 47 W CA -2.445 54.809 57.345 -0.150 0.000 1.213 47 W CB 0.370 29.740 29.460 -0.149 0.000 1.171 47 W HN 0.141 nan 8.180 nan 0.000 0.557 48 P HA -0.104 nan 4.420 nan 0.000 0.221 48 P C -0.047 177.308 177.300 0.093 0.000 1.150 48 P CA 1.439 64.599 63.100 0.100 0.000 0.800 48 P CB 0.709 32.437 31.700 0.046 0.000 0.787 49 D N -1.195 119.268 120.400 0.105 0.000 2.947 49 D HA 0.337 4.977 4.640 -0.000 0.000 0.224 49 D C 0.010 176.406 176.300 0.161 0.000 1.230 49 D CA -0.452 53.600 54.000 0.088 0.000 0.871 49 D CB 1.571 42.383 40.800 0.021 0.000 1.671 49 D HN -0.231 nan 8.370 nan 0.000 0.507 50 M N 0.807 120.502 119.600 0.158 0.000 2.300 50 M HA 0.083 4.563 4.480 -0.000 0.000 0.313 50 M C 0.600 176.962 176.300 0.103 0.000 0.988 50 M CA -0.275 55.143 55.300 0.197 0.000 1.012 50 M CB 0.693 33.393 32.600 0.165 0.000 1.586 50 M HN 0.363 nan 8.290 nan 0.000 0.562 51 S N 0.911 116.649 115.700 0.064 0.000 2.579 51 S HA 0.337 4.807 4.470 -0.000 0.000 0.275 51 S C -2.594 172.022 174.600 0.026 0.000 1.345 51 S CA -1.169 57.053 58.200 0.037 0.000 1.031 51 S CB -0.187 63.027 63.200 0.024 0.000 0.892 51 S HN -0.032 nan 8.310 nan 0.000 0.529 52 P HA 0.265 nan 4.420 nan 0.000 0.265 52 P C 1.083 178.384 177.300 0.000 0.000 1.193 52 P CA 1.160 64.267 63.100 0.012 0.000 0.765 52 P CB 0.156 31.862 31.700 0.010 0.000 0.823 53 G N 1.781 110.577 108.800 -0.006 0.000 2.184 53 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.264 53 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.264 53 G C 0.425 175.308 174.900 -0.027 0.000 0.975 53 G CA 0.376 45.466 45.100 -0.016 0.000 0.642 53 G HN 0.813 nan 8.290 nan 0.000 0.536 54 S N -0.044 115.638 115.700 -0.031 0.000 2.593 54 S HA 0.564 5.034 4.470 -0.000 0.000 0.269 54 S C 1.859 176.404 174.600 -0.090 0.000 1.334 54 S CA 0.582 58.752 58.200 -0.050 0.000 1.015 54 S CB 1.421 64.598 63.200 -0.038 0.000 0.912 54 S HN 1.490 nan 8.310 nan 0.000 0.541 55 G N 1.636 110.374 108.800 -0.104 0.000 2.491 55 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 55 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 55 G C -0.965 173.795 174.900 -0.233 0.000 1.180 55 G CA 0.907 45.926 45.100 -0.134 0.000 0.774 55 G HN 0.673 nan 8.290 nan 0.000 0.562 56 P HA -0.053 nan 4.420 nan 0.000 0.216 56 P C 2.109 178.943 177.300 -0.776 0.000 1.153 56 P CA 0.817 63.451 63.100 -0.777 0.000 0.858 56 P CB -0.127 30.951 31.700 -1.037 0.000 0.789 57 V N 0.164 119.834 119.914 -0.406 0.000 2.323 57 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 57 V C 2.289 178.340 176.094 -0.073 0.000 1.041 57 V CA 1.752 63.964 62.300 -0.147 0.000 1.025 57 V CB -0.973 30.841 31.823 -0.015 0.000 0.656 57 V HN 0.142 nan 8.190 nan 0.000 0.451 58 K N 0.478 120.826 120.400 -0.087 0.000 2.063 58 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 58 K C 2.286 178.862 176.600 -0.041 0.000 1.048 58 K CA 1.649 57.906 56.287 -0.050 0.000 0.928 58 K CB -0.455 32.015 32.500 -0.051 0.000 0.713 58 K HN 0.475 nan 8.250 nan 0.000 0.442 59 A N 0.910 123.681 122.820 -0.081 0.000 1.898 59 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 59 A C 1.975 179.583 177.584 0.039 0.000 1.181 59 A CA 1.714 53.726 52.037 -0.042 0.000 0.620 59 A CB -0.647 18.298 19.000 -0.092 0.000 0.819 59 A HN 0.344 nan 8.150 nan 0.000 0.442 60 H N -0.440 118.594 119.070 -0.061 0.000 2.395 60 H HA 0.067 4.623 4.556 -0.000 0.000 0.299 60 H C 2.172 177.575 175.328 0.126 0.000 1.070 60 H CA 1.412 57.528 56.048 0.113 0.000 1.356 60 H CB -0.547 29.411 29.762 0.327 0.000 1.401 60 H HN 0.336 nan 8.280 nan 0.000 0.524 61 G N 0.574 109.401 108.800 0.046 0.000 2.469 61 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 61 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 61 G C 1.740 176.632 174.900 -0.013 0.000 1.150 61 G CA 0.925 46.026 45.100 0.002 0.000 0.763 61 G HN 0.422 nan 8.290 nan 0.000 0.561 62 K N 0.495 120.897 120.400 0.003 0.000 2.032 62 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 62 K C 2.579 179.186 176.600 0.012 0.000 1.048 62 K CA 1.486 57.784 56.287 0.018 0.000 0.927 62 K CB -0.158 32.355 32.500 0.022 0.000 0.712 62 K HN 0.245 nan 8.250 nan 0.000 0.441 63 K N 0.152 120.544 120.400 -0.013 0.000 2.026 63 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 63 K C 2.083 178.654 176.600 -0.050 0.000 1.048 63 K CA 1.568 57.850 56.287 -0.009 0.000 0.929 63 K CB -0.254 32.268 32.500 0.036 0.000 0.713 63 K HN -0.010 nan 8.250 nan 0.000 0.439 64 V N 1.746 121.563 119.914 -0.162 0.000 2.332 64 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 64 V C 2.332 178.414 176.094 -0.019 0.000 1.055 64 V CA 1.612 63.849 62.300 -0.105 0.000 1.038 64 V CB -0.378 31.364 31.823 -0.134 0.000 0.651 64 V HN 0.364 nan 8.190 nan 0.000 0.450 65 M N 0.233 119.849 119.600 0.027 0.000 2.394 65 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 65 M C 2.240 178.610 176.300 0.118 0.000 1.073 65 M CA 1.582 56.949 55.300 0.112 0.000 1.111 65 M CB -1.696 31.017 32.600 0.188 0.000 1.401 65 M HN 0.441 nan 8.290 nan 0.000 0.448 66 G N -0.091 108.755 108.800 0.078 0.000 2.422 66 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 66 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 66 G C 1.579 176.489 174.900 0.015 0.000 1.140 66 G CA 0.884 46.026 45.100 0.070 0.000 0.775 66 G HN 0.533 nan 8.290 nan 0.000 0.545 67 G N 0.553 109.349 108.800 -0.006 0.000 2.402 67 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 67 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 67 G C 1.751 176.592 174.900 -0.100 0.000 1.162 67 G CA 1.129 46.205 45.100 -0.041 0.000 0.777 67 G HN 0.290 nan 8.290 nan 0.000 0.539 68 V N 1.640 121.484 119.914 -0.116 0.000 2.343 68 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 68 V C 3.324 179.164 176.094 -0.424 0.000 1.051 68 V CA 1.983 64.157 62.300 -0.209 0.000 1.036 68 V CB -0.860 30.868 31.823 -0.158 0.000 0.654 68 V HN 0.464 nan 8.190 nan 0.000 0.451 69 A N -0.115 122.469 122.820 -0.394 0.000 1.933 69 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 69 A C 2.165 179.605 177.584 -0.240 0.000 1.175 69 A CA 2.072 53.859 52.037 -0.417 0.000 0.628 69 A CB -0.545 18.524 19.000 0.115 0.000 0.814 69 A HN 0.472 nan 8.150 nan 0.000 0.444 70 L N -0.272 120.876 121.223 -0.125 0.000 2.046 70 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 70 L C 2.611 179.433 176.870 -0.080 0.000 1.077 70 L CA 2.172 56.969 54.840 -0.073 0.000 0.747 70 L CB -0.763 41.272 42.059 -0.040 0.000 0.896 70 L HN 0.320 nan 8.230 nan 0.000 0.432 71 A N -1.041 121.727 122.820 -0.088 0.000 1.902 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 71 A C 2.250 179.874 177.584 0.068 0.000 1.181 71 A CA 1.960 53.995 52.037 -0.005 0.000 0.623 71 A CB -1.109 17.877 19.000 -0.023 0.000 0.818 71 A HN 0.318 nan 8.150 nan 0.000 0.443 72 V N -0.015 119.834 119.914 -0.108 0.000 2.295 72 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 72 V C 2.768 178.770 176.094 -0.155 0.000 1.049 72 V CA 2.339 64.466 62.300 -0.289 0.000 1.024 72 V CB -0.916 30.500 31.823 -0.678 0.000 0.648 72 V HN 0.565 nan 8.190 nan 0.000 0.447 73 S N -0.573 115.056 115.700 -0.119 0.000 2.383 73 S HA -0.144 4.325 4.470 -0.000 0.000 0.229 73 S C 1.508 176.092 174.600 -0.028 0.000 1.030 73 S CA 1.221 59.390 58.200 -0.051 0.000 1.002 73 S CB -0.177 63.004 63.200 -0.031 0.000 0.829 73 S HN 0.459 nan 8.310 nan 0.000 0.467 74 K N 0.925 121.313 120.400 -0.020 0.000 2.681 74 K HA 0.363 4.683 4.320 -0.000 0.000 0.211 74 K C 0.939 177.548 176.600 0.016 0.000 1.075 74 K CA -0.134 56.151 56.287 -0.004 0.000 1.141 74 K CB -0.105 32.390 32.500 -0.008 0.000 0.896 74 K HN 0.348 nan 8.250 nan 0.000 0.470 75 I N 0.921 121.505 120.570 0.023 0.000 2.567 75 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 75 I C 0.790 176.933 176.117 0.044 0.000 1.184 75 I CA 1.395 62.734 61.300 0.064 0.000 1.451 75 I CB 0.372 38.380 38.000 0.013 0.000 1.089 75 I HN 0.110 nan 8.210 nan 0.000 0.441 76 D N 0.266 120.677 120.400 0.018 0.000 2.323 76 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 76 D C 0.157 176.464 176.300 0.012 0.000 0.973 76 D CA 0.857 54.865 54.000 0.013 0.000 0.874 76 D CB 0.107 40.910 40.800 0.006 0.000 0.930 76 D HN 0.303 nan 8.370 nan 0.000 0.521 77 D N -0.027 120.380 120.400 0.010 0.000 2.527 77 D HA 0.123 4.762 4.640 -0.000 0.000 0.242 77 D C 0.921 177.220 176.300 -0.001 0.000 1.285 77 D CA -0.220 53.783 54.000 0.005 0.000 0.886 77 D CB 0.224 41.026 40.800 0.003 0.000 1.402 77 D HN -0.106 nan 8.370 nan 0.000 0.528 78 L N 0.569 121.788 121.223 -0.006 0.000 2.156 78 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 78 L C 2.150 178.999 176.870 -0.035 0.000 1.095 78 L CA 1.010 55.833 54.840 -0.027 0.000 0.770 78 L CB -0.176 41.852 42.059 -0.051 0.000 0.914 78 L HN 0.268 nan 8.230 nan 0.000 0.439 79 T N -0.970 113.570 114.554 -0.023 0.000 2.652 79 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 79 T C 1.881 176.578 174.700 -0.006 0.000 1.039 79 T CA 2.164 64.256 62.100 -0.014 0.000 1.153 79 T CB -0.368 68.498 68.868 -0.004 0.000 0.863 79 T HN 0.329 nan 8.240 nan 0.000 0.428 80 T N 1.052 115.604 114.554 -0.002 0.000 2.737 80 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 80 T C 2.310 177.010 174.700 -0.000 0.000 1.038 80 T CA 1.188 63.290 62.100 0.003 0.000 1.144 80 T CB -0.891 67.979 68.868 0.004 0.000 0.866 80 T HN 0.513 nan 8.240 nan 0.000 0.434 81 G N 1.283 110.079 108.800 -0.007 0.000 2.442 81 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.219 81 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.219 81 G C 1.181 176.072 174.900 -0.016 0.000 1.141 81 G CA 0.482 45.576 45.100 -0.010 0.000 0.763 81 G HN 0.482 nan 8.290 nan 0.000 0.554 82 L N 1.160 122.367 121.223 -0.027 0.000 2.700 82 L HA 0.260 4.600 4.340 -0.000 0.000 0.234 82 L C 2.673 179.539 176.870 -0.007 0.000 1.156 82 L CA 0.063 54.882 54.840 -0.035 0.000 0.946 82 L CB 0.274 42.280 42.059 -0.087 0.000 1.216 82 L HN 0.252 nan 8.230 nan 0.000 0.493 83 G N 0.455 109.260 108.800 0.009 0.000 2.476 83 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 83 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 83 G C 1.078 176.007 174.900 0.049 0.000 1.164 83 G CA 0.992 46.110 45.100 0.031 0.000 0.768 83 G HN 0.286 nan 8.290 nan 0.000 0.560 84 D N 0.192 120.617 120.400 0.042 0.000 2.144 84 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 84 D C 2.614 178.958 176.300 0.073 0.000 0.978 84 D CA 0.294 54.325 54.000 0.053 0.000 0.833 84 D CB -0.262 40.561 40.800 0.039 0.000 0.961 84 D HN 0.279 nan 8.370 nan 0.000 0.470 85 L N 0.340 121.609 121.223 0.076 0.000 2.083 85 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 85 L C 2.489 179.491 176.870 0.220 0.000 1.083 85 L CA 0.857 55.781 54.840 0.140 0.000 0.752 85 L CB -0.264 41.847 42.059 0.086 0.000 0.899 85 L HN 0.020 nan 8.230 nan 0.000 0.433 86 S N -0.211 115.559 115.700 0.116 0.000 2.356 86 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 86 S C 1.886 176.548 174.600 0.102 0.000 1.032 86 S CA 1.731 60.008 58.200 0.128 0.000 1.005 86 S CB -0.065 63.190 63.200 0.092 0.000 0.867 86 S HN 0.415 nan 8.310 nan 0.000 0.449 87 E N 0.415 120.682 120.200 0.112 0.000 2.085 87 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 87 E C 1.872 178.539 176.600 0.112 0.000 0.994 87 E CA 1.202 57.702 56.400 0.166 0.000 0.801 87 E CB -0.404 29.398 29.700 0.171 0.000 0.743 87 E HN 0.386 nan 8.360 nan 0.000 0.453 88 L N 0.059 121.322 121.223 0.066 0.000 2.056 88 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 88 L C 2.104 178.899 176.870 -0.125 0.000 1.078 88 L CA 1.956 56.782 54.840 -0.024 0.000 0.749 88 L CB -1.052 40.967 42.059 -0.067 0.000 0.901 88 L HN 0.313 nan 8.230 nan 0.000 0.433 89 H N -1.374 117.671 119.070 -0.041 0.000 2.389 89 H HA 0.028 4.583 4.556 -0.000 0.000 0.299 89 H C 2.103 177.207 175.328 -0.375 0.000 1.081 89 H CA 1.205 57.232 56.048 -0.034 0.000 1.345 89 H CB -0.114 29.784 29.762 0.227 0.000 1.393 89 H HN 0.345 nan 8.280 nan 0.000 0.520 90 A N -0.116 122.298 122.820 -0.676 0.000 1.898 90 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 90 A C 1.262 178.107 177.584 -1.232 0.000 1.181 90 A CA 1.537 52.590 52.037 -1.639 0.000 0.620 90 A CB -0.250 17.735 19.000 -1.691 0.000 0.819 90 A HN 0.353 nan 8.150 nan 0.000 0.442 91 F N -1.995 117.799 119.950 -0.260 0.000 2.778 91 F HA 0.301 4.827 4.527 -0.000 0.000 0.314 91 F C 1.930 177.662 175.800 -0.113 0.000 1.073 91 F CA 0.187 58.092 58.000 -0.158 0.000 1.218 91 F CB 0.264 39.193 39.000 -0.118 0.000 1.037 91 F HN 0.003 nan 8.300 nan 0.000 0.594 92 K N 0.134 120.543 120.400 0.015 0.000 2.102 92 K HA 0.058 4.378 4.320 -0.000 0.000 0.208 92 K C 1.691 178.254 176.600 -0.063 0.000 1.027 92 K CA 1.092 57.366 56.287 -0.022 0.000 0.958 92 K CB -0.031 32.446 32.500 -0.039 0.000 0.819 92 K HN 0.088 nan 8.250 nan 0.000 0.453 93 M N 0.697 120.235 119.600 -0.104 0.000 2.388 93 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 93 M C -0.077 176.208 176.300 -0.026 0.000 1.088 93 M CA 0.689 55.937 55.300 -0.086 0.000 1.134 93 M CB 0.111 32.627 32.600 -0.140 0.000 1.384 93 M HN 0.072 nan 8.290 nan 0.000 0.447 94 R N 0.352 120.810 120.500 -0.070 0.000 3.209 94 R HA -0.113 4.227 4.340 -0.000 0.000 0.252 94 R C -1.248 175.109 176.300 0.095 0.000 0.958 94 R CA 0.097 56.175 56.100 -0.037 0.000 0.651 94 R CB -2.797 27.500 30.300 -0.005 0.000 1.142 94 R HN 0.225 nan 8.270 nan 0.000 0.441 95 V N 1.477 121.418 119.914 0.045 0.000 2.488 95 V HA 0.033 4.153 4.120 -0.000 0.000 0.277 95 V C 1.091 177.107 176.094 -0.131 0.000 1.046 95 V CA -0.478 61.675 62.300 -0.245 0.000 0.986 95 V CB 1.477 33.070 31.823 -0.384 0.000 0.989 95 V HN 0.185 nan 8.190 nan 0.000 0.475 96 D N 7.788 128.118 120.400 -0.117 0.000 2.451 96 D HA 0.033 4.673 4.640 -0.000 0.000 0.254 96 D C -1.485 174.492 176.300 -0.538 0.000 1.204 96 D CA -1.470 52.419 54.000 -0.185 0.000 0.896 96 D CB 1.710 42.488 40.800 -0.037 0.000 1.136 96 D HN 0.257 nan 8.370 nan 0.000 0.499 97 P HA -0.138 nan 4.420 nan 0.000 0.225 97 P C 1.387 178.263 177.300 -0.707 0.000 1.148 97 P CA 0.874 63.328 63.100 -1.076 0.000 0.779 97 P CB -0.019 31.249 31.700 -0.720 0.000 0.780 98 S N -0.504 114.949 115.700 -0.412 0.000 2.402 98 S HA -0.218 4.252 4.470 -0.000 0.000 0.233 98 S C 1.848 176.300 174.600 -0.246 0.000 1.030 98 S CA 1.240 59.291 58.200 -0.249 0.000 1.003 98 S CB -1.372 61.734 63.200 -0.158 0.000 0.813 98 S HN 0.150 nan 8.310 nan 0.000 0.477 99 N N 1.088 119.581 118.700 -0.345 0.000 2.381 99 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 99 N C 1.346 176.772 175.510 -0.141 0.000 1.025 99 N CA 1.188 54.097 53.050 -0.235 0.000 0.888 99 N CB -0.505 37.845 38.487 -0.227 0.000 0.965 99 N HN 0.607 nan 8.380 nan 0.000 0.438 100 F N 1.670 121.546 119.950 -0.124 0.000 2.216 100 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 100 F C 2.189 177.928 175.800 -0.101 0.000 1.085 100 F CA 0.669 58.595 58.000 -0.124 0.000 1.326 100 F CB 0.018 38.919 39.000 -0.165 0.000 1.027 100 F HN -0.041 nan 8.300 nan 0.000 0.497 101 K N 0.620 121.054 120.400 0.057 0.000 2.148 101 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 101 K C 1.765 178.354 176.600 -0.018 0.000 1.050 101 K CA 1.003 57.298 56.287 0.014 0.000 0.942 101 K CB -0.225 32.259 32.500 -0.026 0.000 0.724 101 K HN 0.274 nan 8.250 nan 0.000 0.446 102 I N 0.383 120.902 120.570 -0.086 0.000 2.202 102 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 102 I C 2.143 178.214 176.117 -0.077 0.000 1.091 102 I CA 0.744 61.915 61.300 -0.214 0.000 1.368 102 I CB -0.229 37.572 38.000 -0.330 0.000 1.058 102 I HN 0.100 nan 8.210 nan 0.000 0.410 103 L N 0.506 121.737 121.223 0.013 0.000 2.046 103 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 103 L C 2.589 179.490 176.870 0.051 0.000 1.077 103 L CA 1.833 56.709 54.840 0.061 0.000 0.747 103 L CB -0.615 41.509 42.059 0.109 0.000 0.896 103 L HN 0.082 nan 8.230 nan 0.000 0.432 104 S N -1.262 114.469 115.700 0.053 0.000 2.359 104 S HA -0.305 4.165 4.470 -0.000 0.000 0.224 104 S C 1.949 176.595 174.600 0.078 0.000 1.035 104 S CA 1.567 59.799 58.200 0.053 0.000 1.018 104 S CB -0.669 62.561 63.200 0.051 0.000 0.876 104 S HN 0.782 nan 8.310 nan 0.000 0.448 105 H N 0.511 119.585 119.070 0.007 0.000 2.353 105 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 105 H C 2.137 177.488 175.328 0.039 0.000 1.090 105 H CA 1.797 57.862 56.048 0.029 0.000 1.327 105 H CB -0.764 29.000 29.762 0.003 0.000 1.383 105 H HN 0.375 nan 8.280 nan 0.000 0.508 106 C N 0.010 119.271 119.300 -0.064 0.000 2.440 106 C HA -0.036 4.424 4.460 -0.000 0.000 0.278 106 C C 2.915 177.850 174.990 -0.091 0.000 1.295 106 C CA 0.832 59.803 59.018 -0.077 0.000 1.738 106 C CB -1.023 26.755 27.740 0.064 0.000 1.987 106 C HN 0.603 nan 8.230 nan 0.000 0.492 107 I N 0.711 121.252 120.570 -0.048 0.000 2.179 107 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 107 I C 2.363 178.398 176.117 -0.136 0.000 1.088 107 I CA 1.595 62.867 61.300 -0.046 0.000 1.357 107 I CB -0.432 37.574 38.000 0.011 0.000 1.051 107 I HN 0.323 nan 8.210 nan 0.000 0.409 108 L N -0.171 120.955 121.223 -0.163 0.000 2.083 108 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 108 L C 2.567 179.187 176.870 -0.416 0.000 1.083 108 L CA 0.920 55.582 54.840 -0.297 0.000 0.752 108 L CB -0.623 41.366 42.059 -0.117 0.000 0.899 108 L HN 0.097 nan 8.230 nan 0.000 0.433 109 V N -0.809 118.909 119.914 -0.326 0.000 2.358 109 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 109 V C 2.378 178.349 176.094 -0.204 0.000 1.047 109 V CA 1.363 63.508 62.300 -0.259 0.000 1.035 109 V CB -0.041 31.628 31.823 -0.257 0.000 0.658 109 V HN 0.188 nan 8.190 nan 0.000 0.452 110 V N -0.451 119.359 119.914 -0.173 0.000 2.358 110 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 110 V C 2.412 178.431 176.094 -0.125 0.000 1.047 110 V CA 1.650 63.882 62.300 -0.113 0.000 1.035 110 V CB -0.193 31.596 31.823 -0.057 0.000 0.658 110 V HN 0.400 nan 8.190 nan 0.000 0.452 111 V N 0.464 120.251 119.914 -0.211 0.000 2.332 111 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 111 V C 2.712 178.637 176.094 -0.280 0.000 1.055 111 V CA 2.056 64.230 62.300 -0.211 0.000 1.038 111 V CB -1.142 30.416 31.823 -0.442 0.000 0.651 111 V HN 0.564 nan 8.190 nan 0.000 0.450 112 A N -0.274 122.236 122.820 -0.516 0.000 1.902 112 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 112 A C 2.371 179.918 177.584 -0.062 0.000 1.181 112 A CA 2.216 54.124 52.037 -0.214 0.000 0.623 112 A CB -0.501 18.440 19.000 -0.099 0.000 0.818 112 A HN 0.521 nan 8.150 nan 0.000 0.443 113 K N -1.122 119.221 120.400 -0.095 0.000 2.097 113 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 113 K C 1.950 178.474 176.600 -0.126 0.000 1.049 113 K CA 1.645 57.884 56.287 -0.080 0.000 0.933 113 K CB -0.191 32.261 32.500 -0.079 0.000 0.717 113 K HN 0.528 nan 8.250 nan 0.000 0.442 114 M N -0.870 118.628 119.600 -0.170 0.000 2.466 114 M HA 0.063 4.543 4.480 -0.000 0.000 0.265 114 M C -0.011 175.849 176.300 -0.733 0.000 1.122 114 M CA 0.750 55.793 55.300 -0.428 0.000 1.157 114 M CB 0.599 32.938 32.600 -0.435 0.000 1.352 114 M HN -0.049 nan 8.290 nan 0.000 0.464 115 F N 0.080 119.998 119.950 -0.054 0.000 2.542 115 F HA 0.305 4.832 4.527 -0.000 0.000 0.323 115 F C -1.742 174.086 175.800 0.046 0.000 1.411 115 F CA -1.919 56.074 58.000 -0.011 0.000 1.124 115 F CB -0.056 38.936 39.000 -0.013 0.000 1.331 115 F HN -0.075 nan 8.300 nan 0.000 0.560 116 P HA -0.199 nan 4.420 nan 0.000 0.217 116 P C 1.210 178.605 177.300 0.158 0.000 1.150 116 P CA 1.511 64.693 63.100 0.137 0.000 0.832 116 P CB 0.359 32.097 31.700 0.063 0.000 0.787 117 K N 0.092 120.571 120.400 0.131 0.000 2.097 117 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 117 K C 1.858 178.537 176.600 0.131 0.000 1.050 117 K CA 1.007 57.361 56.287 0.111 0.000 0.938 117 K CB -0.226 32.324 32.500 0.083 0.000 0.718 117 K HN 0.323 nan 8.250 nan 0.000 0.442 118 E N 0.167 120.479 120.200 0.187 0.000 2.230 118 E HA -0.068 4.281 4.350 -0.000 0.000 0.192 118 E C 0.563 177.288 176.600 0.209 0.000 0.987 118 E CA 0.217 56.717 56.400 0.167 0.000 0.841 118 E CB -0.140 29.659 29.700 0.165 0.000 0.783 118 E HN 0.198 nan 8.360 nan 0.000 0.481 119 F N 3.971 123.968 119.950 0.078 0.000 2.606 119 F HA 0.051 4.578 4.527 -0.000 0.000 0.347 119 F C 0.612 176.455 175.800 0.072 0.000 1.207 119 F CA -0.532 57.506 58.000 0.063 0.000 1.306 119 F CB -0.017 39.016 39.000 0.055 0.000 1.657 119 F HN -0.214 nan 8.300 nan 0.000 0.606 120 T N 0.700 115.181 114.554 -0.121 0.000 2.813 120 T HA 0.200 4.550 4.350 -0.000 0.000 0.297 120 T C -1.659 172.902 174.700 -0.233 0.000 1.036 120 T CA -1.534 60.493 62.100 -0.121 0.000 1.044 120 T CB 1.170 70.005 68.868 -0.056 0.000 0.993 120 T HN 0.137 nan 8.240 nan 0.000 0.535 121 P HA -0.050 nan 4.420 nan 0.000 0.218 121 P C 0.640 177.863 177.300 -0.129 0.000 1.148 121 P CA 1.086 64.112 63.100 -0.123 0.000 0.822 121 P CB -0.104 31.551 31.700 -0.076 0.000 0.784 122 D N -0.460 119.881 120.400 -0.099 0.000 2.144 122 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 122 D C 2.019 178.277 176.300 -0.070 0.000 0.978 122 D CA 1.390 55.348 54.000 -0.070 0.000 0.833 122 D CB -0.845 39.927 40.800 -0.046 0.000 0.961 122 D HN 0.084 nan 8.370 nan 0.000 0.470 123 A N -0.019 122.735 122.820 -0.109 0.000 1.929 123 A HA -0.183 4.136 4.320 -0.000 0.000 0.216 123 A C 1.964 179.493 177.584 -0.091 0.000 1.176 123 A CA 1.475 53.464 52.037 -0.079 0.000 0.628 123 A CB -0.968 18.000 19.000 -0.053 0.000 0.816 123 A HN 0.432 nan 8.150 nan 0.000 0.444 124 H N 0.001 118.768 119.070 -0.505 0.000 2.319 124 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 124 H C 1.924 177.202 175.328 -0.082 0.000 1.092 124 H CA 1.758 57.533 56.048 -0.454 0.000 1.302 124 H CB 0.121 29.482 29.762 -0.668 0.000 1.373 124 H HN 0.271 nan 8.280 nan 0.000 0.497 125 V N -0.330 119.581 119.914 -0.004 0.000 2.343 125 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 125 V C 2.496 178.630 176.094 0.068 0.000 1.051 125 V CA 1.835 64.129 62.300 -0.009 0.000 1.036 125 V CB -0.815 30.983 31.823 -0.042 0.000 0.654 125 V HN 0.349 nan 8.190 nan 0.000 0.451 126 S N 0.412 116.151 115.700 0.064 0.000 2.368 126 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 126 S C 1.873 176.570 174.600 0.162 0.000 1.029 126 S CA 1.649 59.900 58.200 0.086 0.000 0.988 126 S CB -0.420 62.806 63.200 0.044 0.000 0.838 126 S HN 0.451 nan 8.310 nan 0.000 0.462 127 L N 2.017 123.365 121.223 0.208 0.000 2.093 127 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 127 L C 1.838 178.900 176.870 0.320 0.000 1.085 127 L CA 1.731 56.755 54.840 0.305 0.000 0.755 127 L CB -0.698 41.584 42.059 0.371 0.000 0.904 127 L HN 0.155 nan 8.230 nan 0.000 0.435 128 D N -0.776 119.801 120.400 0.295 0.000 2.117 128 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 128 D C 2.133 178.524 176.300 0.152 0.000 0.987 128 D CA 1.342 55.486 54.000 0.240 0.000 0.829 128 D CB 0.115 41.069 40.800 0.257 0.000 0.961 128 D HN 0.264 nan 8.370 nan 0.000 0.460 129 K N -0.758 119.727 120.400 0.141 0.000 2.057 129 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 129 K C 2.146 178.814 176.600 0.113 0.000 1.049 129 K CA 0.981 57.328 56.287 0.100 0.000 0.931 129 K CB -0.390 32.163 32.500 0.089 0.000 0.714 129 K HN 0.230 nan 8.250 nan 0.000 0.440 130 F N 1.813 121.774 119.950 0.017 0.000 2.095 130 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 130 F C 1.810 177.595 175.800 -0.025 0.000 1.104 130 F CA 1.352 59.346 58.000 -0.010 0.000 1.232 130 F CB -0.097 38.898 39.000 -0.009 0.000 0.987 130 F HN -0.098 nan 8.300 nan 0.000 0.475 131 L N -0.024 121.105 121.223 -0.157 0.000 2.201 131 L HA -0.152 4.187 4.340 -0.000 0.000 0.212 131 L C 2.777 179.519 176.870 -0.213 0.000 1.105 131 L CA 0.846 55.521 54.840 -0.275 0.000 0.775 131 L CB -1.046 40.988 42.059 -0.041 0.000 0.913 131 L HN 0.295 nan 8.230 nan 0.000 0.440 132 A N -0.524 122.234 122.820 -0.104 0.000 1.902 132 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 132 A C 2.514 180.023 177.584 -0.125 0.000 1.181 132 A CA 2.000 53.991 52.037 -0.077 0.000 0.623 132 A CB -0.543 18.443 19.000 -0.023 0.000 0.818 132 A HN 0.356 nan 8.150 nan 0.000 0.443 133 S N -0.402 115.205 115.700 -0.155 0.000 2.382 133 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 133 S C 1.877 176.324 174.600 -0.255 0.000 1.027 133 S CA 1.412 59.513 58.200 -0.165 0.000 0.991 133 S CB -0.434 62.698 63.200 -0.113 0.000 0.823 133 S HN 0.343 nan 8.310 nan 0.000 0.469 134 V N 1.986 121.646 119.914 -0.424 0.000 2.358 134 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 134 V C 2.662 178.521 176.094 -0.392 0.000 1.047 134 V CA 1.656 63.680 62.300 -0.460 0.000 1.035 134 V CB -1.219 30.221 31.823 -0.639 0.000 0.658 134 V HN 0.538 nan 8.190 nan 0.000 0.452 135 A N -0.368 122.255 122.820 -0.329 0.000 1.908 135 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 135 A C 2.178 179.671 177.584 -0.152 0.000 1.181 135 A CA 2.189 54.068 52.037 -0.263 0.000 0.627 135 A CB -0.579 18.393 19.000 -0.047 0.000 0.818 135 A HN 0.448 nan 8.150 nan 0.000 0.445 136 L N -0.532 120.617 121.223 -0.122 0.000 2.056 136 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 136 L C 2.780 179.601 176.870 -0.082 0.000 1.078 136 L CA 1.883 56.676 54.840 -0.078 0.000 0.749 136 L CB -0.575 41.444 42.059 -0.066 0.000 0.901 136 L HN 0.354 nan 8.230 nan 0.000 0.433 137 A N -0.704 122.041 122.820 -0.124 0.000 1.940 137 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 137 A C 2.237 179.761 177.584 -0.100 0.000 1.176 137 A CA 1.907 53.881 52.037 -0.104 0.000 0.631 137 A CB -0.867 18.053 19.000 -0.134 0.000 0.814 137 A HN 0.471 nan 8.150 nan 0.000 0.446 138 L N -1.161 119.938 121.223 -0.207 0.000 2.201 138 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 138 L C 2.769 179.692 176.870 0.088 0.000 1.105 138 L CA 0.841 55.544 54.840 -0.230 0.000 0.775 138 L CB -0.335 41.231 42.059 -0.822 0.000 0.913 138 L HN 0.450 nan 8.230 nan 0.000 0.440 139 A N -1.150 121.710 122.820 0.067 0.000 2.208 139 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 139 A C 2.009 179.691 177.584 0.165 0.000 1.161 139 A CA 0.336 52.405 52.037 0.053 0.000 0.782 139 A CB -0.120 18.821 19.000 -0.099 0.000 0.816 139 A HN 0.211 nan 8.150 nan 0.000 0.477 140 E N 0.771 121.046 120.200 0.125 0.000 2.070 140 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 140 E C 1.494 178.184 176.600 0.150 0.000 1.004 140 E CA 0.948 57.408 56.400 0.100 0.000 0.805 140 E CB -0.183 29.554 29.700 0.062 0.000 0.744 140 E HN 0.461 nan 8.360 nan 0.000 0.451 141 R N -0.218 120.394 120.500 0.188 0.000 2.310 141 R HA 0.022 4.362 4.340 -0.000 0.000 0.202 141 R C 1.681 178.045 176.300 0.107 0.000 0.933 141 R CA 0.023 56.226 56.100 0.171 0.000 1.054 141 R CB -0.202 30.209 30.300 0.184 0.000 0.985 141 R HN 0.287 nan 8.270 nan 0.000 0.489 142 Y N 1.380 121.632 120.300 -0.081 0.000 2.263 142 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 142 Y C 1.371 177.233 175.900 -0.062 0.000 1.130 142 Y CA 1.001 58.983 58.100 -0.197 0.000 1.179 142 Y CB 0.236 38.615 38.460 -0.135 0.000 0.998 142 Y HN 0.088 nan 8.280 nan 0.000 0.532 143 R N 0.000 120.609 120.500 0.182 0.000 2.786 143 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 143 R CA 0.000 56.184 56.100 0.141 0.000 0.921 143 R CB 0.000 30.366 30.300 0.110 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535