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 2oz1_1_H DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MADAQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLTQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 E N 0.201 120.427 120.200 0.043 0.000 2.232 2 E HA 0.605 4.955 4.350 0.001 0.000 0.264 2 E C -0.923 175.721 176.600 0.073 0.000 0.973 2 E CA -1.056 55.381 56.400 0.061 0.000 0.849 2 E CB 2.344 32.099 29.700 0.091 0.000 1.198 2 E HN 0.399 nan 8.360 nan 0.000 0.407 3 V N 1.968 121.939 119.914 0.094 0.000 2.333 3 V HA 0.296 4.417 4.120 0.001 0.000 0.274 3 V C 0.245 176.469 176.094 0.216 0.000 1.028 3 V CA -0.715 61.655 62.300 0.117 0.000 0.851 3 V CB 0.718 32.598 31.823 0.094 0.000 1.000 3 V HN 0.775 nan 8.190 nan 0.000 0.456 4 A N 7.398 130.306 122.820 0.148 0.000 2.555 4 A HA 0.305 4.626 4.320 0.001 0.000 0.233 4 A C -0.920 176.721 177.584 0.095 0.000 1.060 4 A CA -0.566 51.532 52.037 0.102 0.000 0.759 4 A CB -0.177 18.842 19.000 0.032 0.000 0.995 4 A HN 0.704 nan 8.150 nan 0.000 0.506 5 P HA -0.163 nan 4.420 nan 0.000 0.217 5 P C 1.493 178.769 177.300 -0.040 0.000 1.148 5 P CA 2.028 64.980 63.100 -0.246 0.000 0.834 5 P CB 0.047 31.405 31.700 -0.571 0.000 0.783 6 G N -1.032 107.742 108.800 -0.043 0.000 2.572 6 G HA2 -0.137 3.824 3.960 0.001 0.000 0.216 6 G HA3 -0.137 3.824 3.960 0.001 0.000 0.216 6 G C 0.919 175.826 174.900 0.011 0.000 1.133 6 G CA 0.429 45.518 45.100 -0.019 0.000 0.791 6 G HN 0.209 nan 8.290 nan 0.000 0.538 7 D N -0.031 120.390 120.400 0.036 0.000 2.379 7 D HA 0.095 4.736 4.640 0.001 0.000 0.208 7 D C 0.868 177.204 176.300 0.060 0.000 1.065 7 D CA -0.114 53.911 54.000 0.042 0.000 0.848 7 D CB 0.867 41.693 40.800 0.043 0.000 0.949 7 D HN 0.020 nan 8.370 nan 0.000 0.509 8 V N 1.986 121.955 119.914 0.092 0.000 2.509 8 V HA 0.110 4.231 4.120 0.001 0.000 0.297 8 V C 0.740 176.870 176.094 0.060 0.000 1.014 8 V CA -0.307 62.053 62.300 0.101 0.000 1.127 8 V CB 0.358 32.281 31.823 0.166 0.000 0.925 8 V HN 0.131 nan 8.190 nan 0.000 0.480 9 A N 7.874 130.721 122.820 0.045 0.000 2.343 9 A HA 0.672 4.993 4.320 0.001 0.000 0.305 9 A C -0.272 177.329 177.584 0.029 0.000 1.308 9 A CA -0.348 51.707 52.037 0.029 0.000 0.949 9 A CB -0.236 18.777 19.000 0.022 0.000 1.148 9 A HN 0.777 nan 8.150 nan 0.000 0.545 10 I N 2.953 123.538 120.570 0.024 0.000 2.412 10 I HA 0.279 4.450 4.170 0.001 0.000 0.296 10 I C 0.075 176.196 176.117 0.006 0.000 0.987 10 I CA -0.787 60.527 61.300 0.024 0.000 1.180 10 I CB 1.754 39.769 38.000 0.025 0.000 1.340 10 I HN 0.766 nan 8.210 nan 0.000 0.455 11 D N 4.366 124.768 120.400 0.003 0.000 2.432 11 D HA 0.132 4.773 4.640 0.001 0.000 0.258 11 D C 1.107 177.369 176.300 -0.063 0.000 1.146 11 D CA -0.537 53.444 54.000 -0.033 0.000 1.015 11 D CB 1.877 42.652 40.800 -0.042 0.000 1.107 11 D HN 0.647 nan 8.370 nan 0.000 0.529 12 G N -0.459 108.289 108.800 -0.086 0.000 2.586 12 G HA2 -0.187 3.773 3.960 0.001 0.000 0.215 12 G HA3 -0.187 3.773 3.960 0.001 0.000 0.215 12 G C 1.108 175.930 174.900 -0.130 0.000 1.128 12 G CA 0.369 45.414 45.100 -0.091 0.000 0.774 12 G HN 0.418 nan 8.290 nan 0.000 0.543 13 Q N -0.646 119.024 119.800 -0.216 0.000 2.282 13 Q HA 0.187 4.528 4.340 0.001 0.000 0.206 13 Q C 1.626 177.545 176.000 -0.135 0.000 0.878 13 Q CA 0.555 56.183 55.803 -0.291 0.000 0.944 13 Q CB 0.925 29.275 28.738 -0.647 0.000 1.100 13 Q HN 0.509 nan 8.270 nan 0.000 0.509 14 G N 1.369 110.142 108.800 -0.045 0.000 2.141 14 G HA2 -0.199 3.761 3.960 0.001 0.000 0.242 14 G HA3 -0.199 3.761 3.960 0.001 0.000 0.242 14 G C -0.249 174.753 174.900 0.169 0.000 0.982 14 G CA -0.107 45.019 45.100 0.044 0.000 0.662 14 G HN 0.344 nan 8.290 nan 0.000 0.527 15 H N -0.508 118.515 119.070 -0.079 0.000 2.610 15 H HA 0.552 5.108 4.556 0.001 0.000 0.336 15 H C 0.226 175.532 175.328 -0.037 0.000 1.087 15 H CA -0.434 55.576 56.048 -0.064 0.000 1.405 15 H CB 1.586 31.312 29.762 -0.061 0.000 1.460 15 H HN 0.134 nan 8.280 nan 0.000 0.538 16 V N 2.952 122.904 119.914 0.063 0.000 2.284 16 V HA 0.280 4.401 4.120 0.001 0.000 0.274 16 V C 1.142 177.246 176.094 0.017 0.000 1.023 16 V CA -0.251 62.068 62.300 0.032 0.000 0.808 16 V CB 0.666 32.495 31.823 0.010 0.000 1.035 16 V HN 1.000 nan 8.190 nan 0.000 0.445 17 A N 4.990 127.828 122.820 0.029 0.000 1.929 17 A HA 0.067 4.388 4.320 0.001 0.000 0.216 17 A C 1.353 178.940 177.584 0.006 0.000 1.176 17 A CA 0.812 52.861 52.037 0.020 0.000 0.628 17 A CB -0.003 19.013 19.000 0.027 0.000 0.816 17 A HN 0.647 nan 8.150 nan 0.000 0.444 18 R N 0.389 120.892 120.500 0.005 0.000 2.390 18 R HA 0.328 4.669 4.340 0.001 0.000 0.291 18 R C -2.630 173.662 176.300 -0.013 0.000 1.070 18 R CA -1.868 54.232 56.100 -0.000 0.000 1.014 18 R CB 0.246 30.549 30.300 0.006 0.000 1.007 18 R HN 0.174 nan 8.270 nan 0.000 0.466 19 P HA 0.008 nan 4.420 nan 0.000 0.270 19 P C 0.385 177.659 177.300 -0.044 0.000 1.223 19 P CA -0.057 63.023 63.100 -0.035 0.000 0.785 19 P CB 0.595 32.280 31.700 -0.025 0.000 0.923 20 L N -0.837 120.335 121.223 -0.086 0.000 2.313 20 L HA 0.053 4.394 4.340 0.001 0.000 0.214 20 L C 1.279 178.123 176.870 -0.044 0.000 1.119 20 L CA 1.168 55.943 54.840 -0.109 0.000 0.809 20 L CB -0.212 41.663 42.059 -0.306 0.000 0.933 20 L HN 0.438 nan 8.230 nan 0.000 0.449 21 T N -1.427 113.106 114.554 -0.036 0.000 2.903 21 T HA 0.209 4.560 4.350 0.001 0.000 0.299 21 T C -0.264 174.431 174.700 -0.007 0.000 1.093 21 T CA -0.634 61.461 62.100 -0.009 0.000 1.002 21 T CB 1.755 70.620 68.868 -0.005 0.000 1.127 21 T HN 0.197 nan 8.240 nan 0.000 0.488 22 D N 1.635 122.036 120.400 0.002 0.000 2.349 22 D HA 0.247 4.887 4.640 0.001 0.000 0.215 22 D C 0.913 177.214 176.300 0.001 0.000 1.016 22 D CA -0.110 53.891 54.000 0.001 0.000 0.870 22 D CB -0.370 40.433 40.800 0.005 0.000 0.917 22 D HN 0.619 nan 8.370 nan 0.000 0.524 23 A N 2.154 124.976 122.820 0.002 0.000 2.520 23 A HA 0.350 4.670 4.320 0.001 0.000 0.245 23 A C -1.897 175.686 177.584 -0.002 0.000 1.072 23 A CA -0.932 51.106 52.037 0.002 0.000 0.761 23 A CB -0.254 18.749 19.000 0.004 0.000 1.004 23 A HN 0.127 nan 8.150 nan 0.000 0.499 24 P HA 0.146 nan 4.420 nan 0.000 0.268 24 P C 0.402 177.701 177.300 -0.001 0.000 1.204 24 P CA 0.268 63.368 63.100 -0.001 0.000 0.768 24 P CB 0.566 32.267 31.700 0.001 0.000 0.842 25 G N 2.006 110.805 108.800 -0.002 0.000 2.343 25 G HA2 0.123 4.084 3.960 0.001 0.000 0.254 25 G HA3 0.123 4.084 3.960 0.001 0.000 0.254 25 G C -0.398 174.509 174.900 0.011 0.000 1.277 25 G CA -0.087 45.014 45.100 0.002 0.000 0.909 25 G HN 0.486 nan 8.290 nan 0.000 0.502 26 D N 2.703 123.111 120.400 0.013 0.000 2.317 26 D HA 0.347 4.987 4.640 0.001 0.000 0.234 26 D C -1.432 174.889 176.300 0.036 0.000 1.112 26 D CA -2.417 51.594 54.000 0.018 0.000 0.840 26 D CB 2.002 42.807 40.800 0.008 0.000 1.078 26 D HN 0.075 nan 8.370 nan 0.000 0.486 27 P HA -0.068 nan 4.420 nan 0.000 0.225 27 P C 1.250 178.604 177.300 0.091 0.000 1.156 27 P CA 0.272 63.444 63.100 0.120 0.000 0.787 27 P CB 0.421 32.193 31.700 0.120 0.000 0.802 28 V N 0.213 120.145 119.914 0.030 0.000 2.302 28 V HA -0.154 3.967 4.120 0.001 0.000 0.243 28 V C 2.570 178.629 176.094 -0.058 0.000 1.036 28 V CA 1.826 64.118 62.300 -0.014 0.000 1.020 28 V CB -1.192 30.628 31.823 -0.005 0.000 0.657 28 V HN 0.098 nan 8.190 nan 0.000 0.453 29 E N 1.211 121.389 120.200 -0.038 0.000 2.153 29 E HA -0.133 4.218 4.350 0.001 0.000 0.194 29 E C 2.135 178.691 176.600 -0.074 0.000 0.988 29 E CA 1.588 57.960 56.400 -0.047 0.000 0.811 29 E CB -0.685 29.000 29.700 -0.024 0.000 0.746 29 E HN 0.478 nan 8.360 nan 0.000 0.466 30 G N 0.615 109.377 108.800 -0.063 0.000 2.421 30 G HA2 -0.297 3.664 3.960 0.001 0.000 0.216 30 G HA3 -0.297 3.664 3.960 0.001 0.000 0.216 30 G C 1.726 176.465 174.900 -0.269 0.000 1.171 30 G CA 0.600 45.655 45.100 -0.075 0.000 0.775 30 G HN 0.153 nan 8.290 nan 0.000 0.543 31 R N 0.440 120.631 120.500 -0.515 0.000 2.127 31 R HA -0.026 4.314 4.340 0.001 0.000 0.238 31 R C 2.568 178.601 176.300 -0.445 0.000 1.134 31 R CA 1.288 56.822 56.100 -0.943 0.000 0.975 31 R CB -0.300 29.571 30.300 -0.714 0.000 0.865 31 R HN 0.323 nan 8.270 nan 0.000 0.447 32 R N -0.044 120.304 120.500 -0.253 0.000 2.062 32 R HA 0.005 4.345 4.340 0.001 0.000 0.229 32 R C 2.229 178.459 176.300 -0.117 0.000 1.128 32 R CA 0.980 56.993 56.100 -0.146 0.000 0.960 32 R CB -0.142 30.101 30.300 -0.095 0.000 0.855 32 R HN 0.174 nan 8.270 nan 0.000 0.432 33 L N 0.672 121.827 121.223 -0.112 0.000 2.622 33 L HA -0.066 4.274 4.340 0.001 0.000 0.233 33 L C 1.985 178.812 176.870 -0.073 0.000 1.156 33 L CA 0.192 54.988 54.840 -0.073 0.000 0.866 33 L CB -0.121 41.903 42.059 -0.058 0.000 0.980 33 L HN 0.252 nan 8.230 nan 0.000 0.448 34 M N -0.698 118.842 119.600 -0.100 0.000 2.254 34 M HA -0.072 4.408 4.480 0.001 0.000 0.265 34 M C 2.167 178.455 176.300 -0.019 0.000 1.066 34 M CA 1.751 57.015 55.300 -0.060 0.000 1.123 34 M CB -1.089 31.468 32.600 -0.072 0.000 1.388 34 M HN 0.374 nan 8.290 nan 0.000 0.425 35 T N -3.371 111.167 114.554 -0.026 0.000 3.086 35 T HA 0.082 4.433 4.350 0.001 0.000 0.250 35 T C 0.435 175.139 174.700 0.006 0.000 1.074 35 T CA -0.267 61.832 62.100 -0.002 0.000 0.988 35 T CB 0.067 68.928 68.868 -0.010 0.000 0.988 35 T HN 0.058 nan 8.240 nan 0.000 0.530 36 D N 1.673 122.076 120.400 0.006 0.000 2.316 36 D HA 0.231 4.871 4.640 0.001 0.000 0.245 36 D C 1.164 177.491 176.300 0.045 0.000 1.171 36 D CA -0.504 53.506 54.000 0.018 0.000 0.856 36 D CB 1.337 42.147 40.800 0.017 0.000 1.090 36 D HN 0.152 nan 8.370 nan 0.000 0.476 37 R N 2.152 122.672 120.500 0.034 0.000 2.105 37 R HA -0.161 4.180 4.340 0.001 0.000 0.239 37 R C 1.706 178.107 176.300 0.168 0.000 1.135 37 R CA 1.829 57.961 56.100 0.053 0.000 0.967 37 R CB 0.023 30.278 30.300 -0.076 0.000 0.861 37 R HN 0.406 nan 8.270 nan 0.000 0.442 38 S N -1.327 114.465 115.700 0.153 0.000 2.603 38 S HA 0.066 4.537 4.470 0.001 0.000 0.220 38 S C 1.189 175.898 174.600 0.182 0.000 0.967 38 S CA 0.267 58.618 58.200 0.251 0.000 0.920 38 S CB 0.474 63.786 63.200 0.186 0.000 0.773 38 S HN 0.134 nan 8.310 nan 0.000 0.529 39 V N 0.555 120.552 119.914 0.139 0.000 3.949 39 V HA 0.463 4.583 4.120 0.001 0.000 0.195 39 V C 2.484 178.652 176.094 0.124 0.000 1.114 39 V CA 0.612 62.976 62.300 0.106 0.000 1.384 39 V CB -0.964 30.888 31.823 0.049 0.000 1.685 39 V HN 0.421 nan 8.190 nan 0.000 0.492 40 G N -0.970 107.852 108.800 0.036 0.000 2.608 40 G HA2 -0.032 3.929 3.960 0.001 0.000 0.210 40 G HA3 -0.032 3.929 3.960 0.001 0.000 0.210 40 G C 0.672 175.637 174.900 0.108 0.000 1.139 40 G CA 0.737 45.798 45.100 -0.065 0.000 0.812 40 G HN 0.547 nan 8.290 nan 0.000 0.529 41 N N -0.969 117.796 118.700 0.108 0.000 2.721 41 N HA -0.205 4.535 4.740 0.001 0.000 0.249 41 N C 1.282 176.866 175.510 0.122 0.000 1.072 41 N CA 0.651 53.773 53.050 0.120 0.000 0.710 41 N CB -1.629 36.956 38.487 0.162 0.000 0.993 41 N HN 0.317 nan 8.380 nan 0.000 0.547 42 C N -0.735 118.623 119.300 0.096 0.000 2.425 42 C HA -0.124 4.337 4.460 0.001 0.000 0.277 42 C C 2.463 177.562 174.990 0.181 0.000 1.280 42 C CA 0.707 59.820 59.018 0.158 0.000 1.744 42 C CB -1.323 26.476 27.740 0.098 0.000 1.989 42 C HN 0.704 nan 8.230 nan 0.000 0.491 43 I N 2.768 123.408 120.570 0.117 0.000 2.423 43 I HA -0.070 4.101 4.170 0.001 0.000 0.254 43 I C 2.428 178.596 176.117 0.086 0.000 1.151 43 I CA 1.519 62.881 61.300 0.103 0.000 1.421 43 I CB -1.544 36.500 38.000 0.074 0.000 1.079 43 I HN 0.165 nan 8.210 nan 0.000 0.431 44 A N -0.516 122.348 122.820 0.073 0.000 2.070 44 A HA -0.129 4.191 4.320 0.001 0.000 0.220 44 A C 2.219 179.813 177.584 0.016 0.000 1.159 44 A CA 1.921 53.987 52.037 0.049 0.000 0.656 44 A CB -0.985 18.046 19.000 0.051 0.000 0.800 44 A HN 0.632 nan 8.150 nan 0.000 0.453 45 C N -2.414 116.876 119.300 -0.018 0.000 3.294 45 C HA 0.340 4.800 4.460 0.001 0.000 0.441 45 C C 0.456 175.293 174.990 -0.254 0.000 1.364 45 C CA -0.542 58.379 59.018 -0.162 0.000 2.059 45 C CB -0.422 27.157 27.740 -0.268 0.000 2.925 45 C HN 0.553 nan 8.230 nan 0.000 0.633 46 H N 1.284 120.381 119.070 0.045 0.000 2.495 46 H HA 0.424 4.980 4.556 0.001 0.000 0.348 46 H C -0.762 174.587 175.328 0.036 0.000 1.113 46 H CA 0.032 56.103 56.048 0.038 0.000 1.195 46 H CB 1.068 30.857 29.762 0.045 0.000 1.521 46 H HN 0.404 nan 8.280 nan 0.000 0.509 47 E N 1.543 121.843 120.200 0.168 0.000 2.266 47 E HA 0.416 4.767 4.350 0.001 0.000 0.277 47 E C -0.726 175.926 176.600 0.087 0.000 1.018 47 E CA -0.706 55.753 56.400 0.098 0.000 0.840 47 E CB 1.737 31.473 29.700 0.059 0.000 1.082 47 E HN 0.163 nan 8.360 nan 0.000 0.395 48 V N 2.883 122.839 119.914 0.069 0.000 2.498 48 V HA 0.031 4.152 4.120 0.001 0.000 0.283 48 V C 0.911 177.034 176.094 0.048 0.000 1.015 48 V CA -0.605 61.732 62.300 0.061 0.000 0.867 48 V CB 1.115 33.004 31.823 0.110 0.000 1.025 48 V HN 0.942 nan 8.190 nan 0.000 0.441 49 T N -0.930 113.639 114.554 0.024 0.000 2.929 49 T HA -0.161 4.190 4.350 0.001 0.000 0.271 49 T C 1.475 176.187 174.700 0.020 0.000 1.085 49 T CA 1.445 63.553 62.100 0.013 0.000 1.125 49 T CB 0.156 69.023 68.868 -0.000 0.000 0.874 49 T HN 0.591 nan 8.240 nan 0.000 0.494 50 E N 1.377 121.598 120.200 0.035 0.000 2.204 50 E HA -0.018 4.333 4.350 0.001 0.000 0.194 50 E C 1.016 177.660 176.600 0.073 0.000 0.989 50 E CA 0.599 57.031 56.400 0.053 0.000 0.824 50 E CB -0.214 29.523 29.700 0.063 0.000 0.756 50 E HN 0.552 nan 8.360 nan 0.000 0.477 51 M N 0.712 120.361 119.600 0.082 0.000 3.654 51 M HA 0.164 4.644 4.480 0.001 0.000 0.212 51 M C 1.021 177.333 176.300 0.020 0.000 1.354 51 M CA -0.258 55.073 55.300 0.051 0.000 1.564 51 M CB 0.582 33.213 32.600 0.052 0.000 1.056 51 M HN -0.003 nan 8.290 nan 0.000 0.608 52 A N 0.035 122.862 122.820 0.012 0.000 2.186 52 A HA -0.121 4.200 4.320 0.001 0.000 0.219 52 A C 1.360 178.934 177.584 -0.016 0.000 1.159 52 A CA 1.256 53.289 52.037 -0.005 0.000 0.680 52 A CB -0.282 18.714 19.000 -0.007 0.000 0.787 52 A HN 0.570 nan 8.150 nan 0.000 0.467 53 D N -0.340 120.053 120.400 -0.011 0.000 2.342 53 D HA 0.317 4.957 4.640 0.001 0.000 0.221 53 D C 0.299 176.591 176.300 -0.013 0.000 1.101 53 D CA 0.512 54.503 54.000 -0.015 0.000 0.837 53 D CB 0.344 41.137 40.800 -0.012 0.000 0.938 53 D HN 0.396 nan 8.370 nan 0.000 0.508 54 A N 0.951 123.763 122.820 -0.012 0.000 2.288 54 A HA 0.436 4.757 4.320 0.001 0.000 0.320 54 A C 0.153 177.716 177.584 -0.034 0.000 1.217 54 A CA -0.144 51.892 52.037 -0.001 0.000 0.840 54 A CB 1.152 20.161 19.000 0.015 0.000 1.179 54 A HN 0.018 nan 8.150 nan 0.000 0.504 55 Q N 1.206 120.966 119.800 -0.067 0.000 2.245 55 Q HA -0.142 4.199 4.340 0.001 0.000 0.275 55 Q C -0.856 175.248 176.000 0.174 0.000 1.209 55 Q CA 0.523 56.355 55.803 0.048 0.000 0.618 55 Q CB -2.179 26.607 28.738 0.081 0.000 1.030 55 Q HN 1.315 nan 8.270 nan 0.000 0.364 56 F N -1.122 118.829 119.950 0.001 0.000 2.797 56 F HA -0.206 4.322 4.527 0.001 0.000 0.273 56 F C -1.218 174.585 175.800 0.006 0.000 1.020 56 F CA 0.600 58.601 58.000 0.001 0.000 0.961 56 F CB -1.087 37.911 39.000 -0.004 0.000 1.020 56 F HN 0.111 nan 8.300 nan 0.000 0.840 57 P HA 0.284 nan 4.420 nan 0.000 0.271 57 P C 0.682 178.031 177.300 0.081 0.000 1.216 57 P CA 0.297 63.447 63.100 0.083 0.000 0.776 57 P CB 0.950 32.682 31.700 0.054 0.000 0.881 58 G N 0.784 109.623 108.800 0.064 0.000 2.599 58 G HA2 0.406 4.367 3.960 0.001 0.000 0.264 58 G HA3 0.406 4.367 3.960 0.001 0.000 0.264 58 G C 0.560 175.465 174.900 0.008 0.000 1.200 58 G CA -0.237 44.884 45.100 0.034 0.000 0.896 58 G HN 0.575 nan 8.290 nan 0.000 0.536 59 T N -2.258 112.292 114.554 -0.007 0.000 3.145 59 T HA 0.195 4.545 4.350 0.001 0.000 0.281 59 T C 1.602 176.276 174.700 -0.043 0.000 1.003 59 T CA 0.130 62.221 62.100 -0.015 0.000 0.901 59 T CB 0.462 69.332 68.868 0.003 0.000 1.112 59 T HN 0.118 nan 8.240 nan 0.000 0.535 60 V N 1.509 121.379 119.914 -0.073 0.000 2.323 60 V HA 0.235 4.355 4.120 0.001 0.000 0.244 60 V C 1.965 177.981 176.094 -0.131 0.000 1.041 60 V CA 1.651 63.900 62.300 -0.085 0.000 1.025 60 V CB -0.887 30.891 31.823 -0.075 0.000 0.656 60 V HN 0.739 nan 8.190 nan 0.000 0.451 61 G N 0.561 109.205 108.800 -0.261 0.000 2.528 61 G HA2 0.504 4.464 3.960 0.001 0.000 0.289 61 G HA3 0.504 4.464 3.960 0.001 0.000 0.289 61 G C -2.673 172.183 174.900 -0.074 0.000 1.192 61 G CA -0.910 44.005 45.100 -0.308 0.000 0.921 61 G HN 0.245 nan 8.290 nan 0.000 0.512 62 P HA 0.183 nan 4.420 nan 0.000 0.274 62 P C 0.233 177.657 177.300 0.207 0.000 1.237 62 P CA -0.371 62.794 63.100 0.108 0.000 0.793 62 P CB 1.145 32.885 31.700 0.067 0.000 0.977 63 S N 0.730 116.494 115.700 0.105 0.000 2.558 63 S HA 0.006 4.477 4.470 0.001 0.000 0.293 63 S C 1.351 175.972 174.600 0.034 0.000 1.292 63 S CA -0.247 58.000 58.200 0.079 0.000 1.063 63 S CB -0.572 62.646 63.200 0.030 0.000 0.831 63 S HN 0.319 nan 8.310 nan 0.000 0.499 64 L N 2.922 124.143 121.223 -0.004 0.000 2.591 64 L HA 0.131 4.471 4.340 0.001 0.000 0.228 64 L C 0.155 176.971 176.870 -0.090 0.000 1.133 64 L CA -0.168 54.620 54.840 -0.085 0.000 0.880 64 L CB -0.265 41.705 42.059 -0.149 0.000 1.033 64 L HN 0.547 nan 8.230 nan 0.000 0.450 65 D N 1.336 121.699 120.400 -0.062 0.000 2.533 65 D HA 0.142 4.782 4.640 0.001 0.000 0.236 65 D C 1.349 177.589 176.300 -0.099 0.000 1.137 65 D CA 1.257 55.214 54.000 -0.073 0.000 0.867 65 D CB 0.773 41.546 40.800 -0.046 0.000 1.170 65 D HN 0.286 nan 8.370 nan 0.000 0.474 66 G N 1.193 109.926 108.800 -0.112 0.000 2.162 66 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 66 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 66 G C 1.077 175.872 174.900 -0.175 0.000 0.976 66 G CA 0.306 45.331 45.100 -0.125 0.000 0.655 66 G HN 0.523 nan 8.290 nan 0.000 0.533 67 V N 0.398 120.200 119.914 -0.187 0.000 2.515 67 V HA 0.166 4.287 4.120 0.001 0.000 0.250 67 V C 2.856 178.837 176.094 -0.188 0.000 1.058 67 V CA 2.814 64.969 62.300 -0.243 0.000 1.064 67 V CB -0.331 31.397 31.823 -0.157 0.000 0.675 67 V HN 1.156 nan 8.190 nan 0.000 0.461 68 A N -0.922 121.818 122.820 -0.133 0.000 2.167 68 A HA 0.287 4.608 4.320 0.001 0.000 0.214 68 A C 2.166 179.704 177.584 -0.077 0.000 1.151 68 A CA 1.359 53.344 52.037 -0.087 0.000 0.735 68 A CB -0.401 18.542 19.000 -0.095 0.000 0.802 68 A HN 0.711 nan 8.150 nan 0.000 0.467 69 A N 0.368 123.125 122.820 -0.105 0.000 2.095 69 A HA 0.082 4.403 4.320 0.001 0.000 0.212 69 A C 2.105 179.635 177.584 -0.090 0.000 1.162 69 A CA 0.834 52.821 52.037 -0.083 0.000 0.753 69 A CB -0.173 18.779 19.000 -0.081 0.000 0.840 69 A HN 0.641 nan 8.150 nan 0.000 0.468 70 R N -2.513 117.882 120.500 -0.177 0.000 2.175 70 R HA 0.174 4.514 4.340 0.001 0.000 0.202 70 R C -0.574 175.714 176.300 -0.020 0.000 1.018 70 R CA 0.228 56.209 56.100 -0.199 0.000 1.029 70 R CB -0.134 29.921 30.300 -0.408 0.000 0.959 70 R HN 0.308 nan 8.270 nan 0.000 0.480 71 Y N 2.453 122.748 120.300 -0.009 0.000 2.377 71 Y HA 0.530 5.080 4.550 0.001 0.000 0.339 71 Y C -2.280 173.590 175.900 -0.049 0.000 1.011 71 Y CA -4.413 53.672 58.100 -0.026 0.000 1.093 71 Y CB 0.963 39.404 38.460 -0.031 0.000 1.201 71 Y HN -0.017 nan 8.280 nan 0.000 0.455 72 P HA 0.081 nan 4.420 nan 0.000 0.274 72 P C 0.592 177.878 177.300 -0.024 0.000 1.237 72 P CA -0.213 62.903 63.100 0.027 0.000 0.793 72 P CB 1.321 33.037 31.700 0.027 0.000 0.977 73 E N 1.396 121.582 120.200 -0.023 0.000 2.118 73 E HA -0.230 4.121 4.350 0.001 0.000 0.195 73 E C 1.815 178.374 176.600 -0.069 0.000 0.992 73 E CA 1.524 57.903 56.400 -0.036 0.000 0.804 73 E CB -0.428 29.257 29.700 -0.024 0.000 0.741 73 E HN 0.503 nan 8.360 nan 0.000 0.458 74 A N 0.824 123.597 122.820 -0.079 0.000 1.972 74 A HA -0.191 4.130 4.320 0.001 0.000 0.219 74 A C 2.144 179.576 177.584 -0.253 0.000 1.169 74 A CA 1.621 53.602 52.037 -0.093 0.000 0.635 74 A CB -0.499 18.496 19.000 -0.007 0.000 0.810 74 A HN 0.470 nan 8.150 nan 0.000 0.446 75 M N -0.792 118.515 119.600 -0.490 0.000 2.160 75 M HA 0.015 4.496 4.480 0.001 0.000 0.264 75 M C 1.908 178.016 176.300 -0.320 0.000 1.073 75 M CA 1.493 56.335 55.300 -0.764 0.000 1.142 75 M CB -0.230 31.832 32.600 -0.896 0.000 1.358 75 M HN 0.375 nan 8.290 nan 0.000 0.422 76 I N -0.038 120.444 120.570 -0.146 0.000 2.163 76 I HA -0.349 3.821 4.170 0.001 0.000 0.243 76 I C 2.651 178.747 176.117 -0.036 0.000 1.085 76 I CA 1.527 62.809 61.300 -0.029 0.000 1.347 76 I CB -0.503 37.505 38.000 0.013 0.000 1.044 76 I HN 0.370 nan 8.210 nan 0.000 0.408 77 R N 0.956 121.420 120.500 -0.060 0.000 2.083 77 R HA -0.161 4.179 4.340 0.001 0.000 0.237 77 R C 2.365 178.647 176.300 -0.030 0.000 1.137 77 R CA 1.742 57.815 56.100 -0.045 0.000 0.951 77 R CB -0.688 29.580 30.300 -0.053 0.000 0.851 77 R HN 0.431 nan 8.270 nan 0.000 0.434 78 G N 1.200 109.964 108.800 -0.060 0.000 2.505 78 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 78 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 78 G C 1.438 176.335 174.900 -0.005 0.000 1.145 78 G CA 1.263 46.343 45.100 -0.034 0.000 0.761 78 G HN 0.347 nan 8.290 nan 0.000 0.571 79 I N 0.203 120.767 120.570 -0.010 0.000 2.394 79 I HA -0.063 4.108 4.170 0.001 0.000 0.251 79 I C 2.428 178.651 176.117 0.176 0.000 1.136 79 I CA 0.632 61.985 61.300 0.089 0.000 1.425 79 I CB -0.109 37.983 38.000 0.154 0.000 1.079 79 I HN 0.136 nan 8.210 nan 0.000 0.425 80 L N -0.594 120.713 121.223 0.141 0.000 2.375 80 L HA -0.024 4.316 4.340 0.001 0.000 0.215 80 L C 2.382 179.395 176.870 0.238 0.000 1.108 80 L CA 0.225 55.186 54.840 0.202 0.000 0.830 80 L CB -0.313 41.798 42.059 0.087 0.000 0.959 80 L HN 0.050 nan 8.230 nan 0.000 0.457 81 V N -0.277 119.732 119.914 0.159 0.000 2.255 81 V HA -0.112 4.009 4.120 0.001 0.000 0.243 81 V C 0.731 176.948 176.094 0.204 0.000 1.038 81 V CA 1.392 63.812 62.300 0.201 0.000 1.008 81 V CB -0.373 31.533 31.823 0.138 0.000 0.645 81 V HN 0.493 nan 8.190 nan 0.000 0.449 82 N N -0.949 117.836 118.700 0.142 0.000 2.793 82 N HA 0.067 4.807 4.740 0.001 0.000 0.251 82 N C 0.744 176.310 175.510 0.094 0.000 1.308 82 N CA 0.567 53.682 53.050 0.108 0.000 0.781 82 N CB 1.344 39.871 38.487 0.067 0.000 1.439 82 N HN 0.165 nan 8.380 nan 0.000 0.562 83 S N 2.061 117.846 115.700 0.142 0.000 2.419 83 S HA -0.173 4.298 4.470 0.001 0.000 0.235 83 S C 1.484 176.172 174.600 0.147 0.000 1.019 83 S CA 0.950 59.264 58.200 0.189 0.000 0.982 83 S CB -0.041 63.336 63.200 0.295 0.000 0.789 83 S HN 0.421 nan 8.310 nan 0.000 0.490 84 K N 1.924 122.386 120.400 0.104 0.000 2.283 84 K HA 0.148 4.469 4.320 0.001 0.000 0.202 84 K C 1.783 178.395 176.600 0.020 0.000 1.048 84 K CA 0.833 57.165 56.287 0.076 0.000 0.948 84 K CB -0.311 32.220 32.500 0.051 0.000 0.742 84 K HN 0.353 nan 8.250 nan 0.000 0.458 85 N N -0.325 118.371 118.700 -0.007 0.000 2.309 85 N HA -0.090 4.651 4.740 0.001 0.000 0.182 85 N C 1.347 176.791 175.510 -0.110 0.000 1.018 85 N CA 0.982 54.007 53.050 -0.041 0.000 0.876 85 N CB 0.191 38.664 38.487 -0.024 0.000 0.972 85 N HN 0.003 nan 8.380 nan 0.000 0.434 86 V N -0.883 118.903 119.914 -0.214 0.000 2.788 86 V HA 0.161 4.281 4.120 0.001 0.000 0.241 86 V C 0.005 175.719 176.094 -0.633 0.000 1.083 86 V CA 0.704 62.693 62.300 -0.520 0.000 1.103 86 V CB -0.011 31.301 31.823 -0.852 0.000 0.800 86 V HN -0.002 nan 8.190 nan 0.000 0.476 87 F N 1.653 121.614 119.950 0.018 0.000 2.443 87 F HA 0.525 5.052 4.527 0.001 0.000 0.369 87 F C -2.700 173.116 175.800 0.027 0.000 1.090 87 F CA -2.545 55.471 58.000 0.026 0.000 1.129 87 F CB 0.685 39.711 39.000 0.043 0.000 1.367 87 F HN -0.000 nan 8.300 nan 0.000 0.465 88 P HA 0.082 nan 4.420 nan 0.000 0.268 88 P C -0.031 177.329 177.300 0.099 0.000 1.205 88 P CA 0.292 63.446 63.100 0.090 0.000 0.771 88 P CB 0.508 32.239 31.700 0.052 0.000 0.858 89 E N -2.146 118.100 120.200 0.076 0.000 3.170 89 E HA -0.227 4.123 4.350 0.001 0.000 0.284 89 E C 0.105 176.750 176.600 0.075 0.000 0.967 89 E CA 0.748 57.186 56.400 0.065 0.000 0.919 89 E CB -1.873 27.857 29.700 0.051 0.000 1.469 89 E HN 0.492 nan 8.360 nan 0.000 0.444 90 T N -0.084 114.536 114.554 0.110 0.000 2.940 90 T HA 0.205 4.556 4.350 0.001 0.000 0.309 90 T C 1.561 176.305 174.700 0.072 0.000 1.056 90 T CA 0.325 62.486 62.100 0.103 0.000 1.137 90 T CB 1.332 70.308 68.868 0.181 0.000 0.976 90 T HN 0.323 nan 8.240 nan 0.000 0.547 91 V N 3.955 123.896 119.914 0.045 0.000 3.217 91 V HA 0.252 4.373 4.120 0.001 0.000 0.264 91 V C 1.245 177.368 176.094 0.048 0.000 1.135 91 V CA 0.459 62.780 62.300 0.036 0.000 1.142 91 V CB -1.062 30.771 31.823 0.017 0.000 0.754 91 V HN 0.905 nan 8.190 nan 0.000 0.484 92 M N 2.550 122.195 119.600 0.075 0.000 2.269 92 M HA 0.313 4.794 4.480 0.001 0.000 0.350 92 M C -2.266 174.080 176.300 0.076 0.000 1.429 92 M CA -1.284 54.091 55.300 0.126 0.000 1.063 92 M CB 0.676 33.400 32.600 0.206 0.000 1.841 92 M HN 0.078 nan 8.290 nan 0.000 0.455 93 P HA 0.073 nan 4.420 nan 0.000 0.269 93 P C -1.544 175.522 177.300 -0.389 0.000 1.217 93 P CA -0.102 62.823 63.100 -0.292 0.000 0.783 93 P CB 0.489 31.847 31.700 -0.571 0.000 0.898 94 A N 1.982 124.648 122.820 -0.257 0.000 2.280 94 A HA 0.275 4.595 4.320 0.001 0.000 0.320 94 A C -0.197 177.326 177.584 -0.101 0.000 1.366 94 A CA -0.260 51.734 52.037 -0.073 0.000 0.938 94 A CB -0.663 18.379 19.000 0.070 0.000 1.157 94 A HN 0.557 nan 8.150 nan 0.000 0.536 95 Y N 0.731 121.139 120.300 0.181 0.000 2.546 95 Y HA 0.027 4.578 4.550 0.001 0.000 0.287 95 Y C 0.644 176.708 175.900 0.273 0.000 1.158 95 Y CA 1.018 59.229 58.100 0.185 0.000 1.307 95 Y CB 0.166 38.718 38.460 0.153 0.000 1.036 95 Y HN 0.784 nan 8.280 nan 0.000 0.532 96 Y N 0.292 120.705 120.300 0.187 0.000 2.666 96 Y HA 0.388 4.938 4.550 0.001 0.000 0.264 96 Y C -0.222 175.743 175.900 0.107 0.000 1.054 96 Y CA -1.010 57.172 58.100 0.136 0.000 1.121 96 Y CB 0.058 38.585 38.460 0.113 0.000 1.190 96 Y HN -0.270 nan 8.280 nan 0.000 0.587 97 R N 0.761 121.339 120.500 0.129 0.000 2.532 97 R HA 0.489 4.829 4.340 0.001 0.000 0.295 97 R C 0.544 176.926 176.300 0.136 0.000 0.968 97 R CA -0.167 55.970 56.100 0.061 0.000 0.916 97 R CB 1.673 31.993 30.300 0.033 0.000 1.124 97 R HN 0.155 nan 8.270 nan 0.000 0.463 98 V N -1.803 118.119 119.914 0.013 0.000 3.346 98 V HA 0.322 4.442 4.120 0.001 0.000 0.309 98 V C 0.050 176.172 176.094 0.046 0.000 1.457 98 V CA -0.059 62.301 62.300 0.100 0.000 1.069 98 V CB -0.324 31.487 31.823 -0.020 0.000 0.944 98 V HN 0.842 nan 8.190 nan 0.000 0.449 99 E N -0.977 119.074 120.200 -0.248 0.000 2.437 99 E HA 0.644 4.994 4.350 0.001 0.000 0.280 99 E C 0.365 176.553 176.600 -0.687 0.000 1.044 99 E CA -0.689 55.513 56.400 -0.331 0.000 0.826 99 E CB 1.155 30.756 29.700 -0.165 0.000 1.358 99 E HN 0.926 nan 8.360 nan 0.000 0.459 100 G N 0.138 108.671 108.800 -0.445 0.000 2.132 100 G HA2 -0.239 3.721 3.960 0.001 0.000 0.234 100 G HA3 -0.239 3.721 3.960 0.001 0.000 0.234 100 G C -0.428 174.243 174.900 -0.381 0.000 0.989 100 G CA 0.122 44.991 45.100 -0.385 0.000 0.676 100 G HN 0.330 nan 8.290 nan 0.000 0.522 101 F N -0.127 119.803 119.950 -0.034 0.000 2.375 101 F HA 0.664 5.191 4.527 0.001 0.000 0.317 101 F C 0.812 176.594 175.800 -0.030 0.000 1.124 101 F CA -0.921 57.057 58.000 -0.037 0.000 1.050 101 F CB 0.958 39.930 39.000 -0.047 0.000 1.314 101 F HN 0.031 nan 8.300 nan 0.000 0.511 102 N N 0.799 119.622 118.700 0.205 0.000 2.576 102 N HA 0.271 5.012 4.740 0.001 0.000 0.269 102 N C -1.035 174.510 175.510 0.058 0.000 1.058 102 N CA -0.619 52.487 53.050 0.094 0.000 0.860 102 N CB 0.528 39.052 38.487 0.062 0.000 1.249 102 N HN 0.572 nan 8.380 nan 0.000 0.525 103 R N 0.662 121.186 120.500 0.040 0.000 3.332 103 R HA -0.102 4.238 4.340 0.001 0.000 0.263 103 R C -2.001 174.283 176.300 -0.028 0.000 1.053 103 R CA 0.206 56.310 56.100 0.006 0.000 0.705 103 R CB -1.743 28.556 30.300 -0.001 0.000 1.166 103 R HN 0.528 nan 8.270 nan 0.000 0.427 104 P HA 0.212 nan 4.420 nan 0.000 0.276 104 P C 0.351 177.576 177.300 -0.125 0.000 1.230 104 P CA 0.153 63.168 63.100 -0.141 0.000 0.776 104 P CB 1.286 32.865 31.700 -0.201 0.000 0.888 105 G N 1.934 110.636 108.800 -0.164 0.000 2.489 105 G HA2 0.557 4.518 3.960 0.001 0.000 0.327 105 G HA3 0.557 4.518 3.960 0.001 0.000 0.327 105 G C -0.484 174.320 174.900 -0.161 0.000 1.189 105 G CA -1.082 43.938 45.100 -0.133 0.000 0.962 105 G HN 0.465 nan 8.290 nan 0.000 0.486 106 I N 2.222 122.724 120.570 -0.114 0.000 2.494 106 I HA 0.279 4.449 4.170 0.001 0.000 0.289 106 I C 1.411 177.447 176.117 -0.135 0.000 1.106 106 I CA 0.722 61.958 61.300 -0.107 0.000 1.369 106 I CB 0.211 38.176 38.000 -0.057 0.000 1.410 106 I HN 0.923 nan 8.210 nan 0.000 0.523 107 A N 6.249 128.944 122.820 -0.209 0.000 5.324 107 A HA -0.317 4.004 4.320 0.001 0.000 0.337 107 A C 0.467 177.752 177.584 -0.498 0.000 1.730 107 A CA 1.849 53.689 52.037 -0.329 0.000 0.711 107 A CB -1.185 17.777 19.000 -0.062 0.000 1.434 107 A HN 0.677 nan 8.150 nan 0.000 0.400 108 F N 0.732 120.670 119.950 -0.020 0.000 2.923 108 F HA 0.342 4.869 4.527 0.001 0.000 0.314 108 F C 1.936 177.726 175.800 -0.016 0.000 1.196 108 F CA 0.686 58.674 58.000 -0.019 0.000 1.320 108 F CB 0.272 39.264 39.000 -0.013 0.000 0.953 108 F HN 0.619 nan 8.300 nan 0.000 0.505 109 T N -4.791 109.806 114.554 0.072 0.000 3.065 109 T HA 0.061 4.412 4.350 0.001 0.000 0.252 109 T C 1.372 176.086 174.700 0.023 0.000 1.099 109 T CA 0.726 62.854 62.100 0.046 0.000 1.063 109 T CB -0.075 68.805 68.868 0.020 0.000 0.948 109 T HN 0.137 nan 8.240 nan 0.000 0.506 110 S N -0.002 115.702 115.700 0.008 0.000 2.929 110 S HA -0.154 4.317 4.470 0.001 0.000 0.271 110 S C 0.077 174.669 174.600 -0.014 0.000 1.295 110 S CA 1.054 59.252 58.200 -0.002 0.000 1.277 110 S CB -1.543 61.665 63.200 0.013 0.000 1.557 110 S HN 0.763 nan 8.310 nan 0.000 0.666 111 K N 2.296 122.685 120.400 -0.019 0.000 2.143 111 K HA 0.432 4.752 4.320 0.001 0.000 0.272 111 K C -2.554 174.027 176.600 -0.032 0.000 1.001 111 K CA -2.118 54.157 56.287 -0.019 0.000 0.915 111 K CB 0.653 33.145 32.500 -0.013 0.000 1.047 111 K HN 0.064 nan 8.250 nan 0.000 0.458 112 P HA 0.053 nan 4.420 nan 0.000 0.271 112 P C -0.324 176.958 177.300 -0.029 0.000 1.216 112 P CA -0.031 63.053 63.100 -0.028 0.000 0.776 112 P CB 0.455 32.146 31.700 -0.016 0.000 0.881 113 I N 2.066 122.615 120.570 -0.036 0.000 2.618 113 I HA 0.044 4.215 4.170 0.001 0.000 0.284 113 I C 1.052 177.160 176.117 -0.015 0.000 1.146 113 I CA 0.651 61.932 61.300 -0.031 0.000 1.425 113 I CB -0.120 37.858 38.000 -0.037 0.000 1.383 113 I HN 0.267 nan 8.210 nan 0.000 0.562 114 E N 3.994 124.186 120.200 -0.012 0.000 2.210 114 E HA 0.589 4.940 4.350 0.001 0.000 0.266 114 E C 0.245 176.842 176.600 -0.005 0.000 0.883 114 E CA -0.323 56.073 56.400 -0.007 0.000 0.761 114 E CB 2.009 31.705 29.700 -0.006 0.000 1.156 114 E HN 0.850 nan 8.360 nan 0.000 0.412 115 G N 2.647 111.445 108.800 -0.003 0.000 2.584 115 G HA2 -0.300 3.660 3.960 0.001 0.000 0.229 115 G HA3 -0.300 3.660 3.960 0.001 0.000 0.229 115 G C -0.237 174.662 174.900 -0.001 0.000 1.320 115 G CA -0.294 44.804 45.100 -0.002 0.000 0.891 115 G HN 0.657 nan 8.290 nan 0.000 0.573 116 E N 0.052 120.251 120.200 -0.002 0.000 2.480 116 E HA 0.201 4.551 4.350 0.001 0.000 0.258 116 E C 0.583 177.182 176.600 -0.002 0.000 0.984 116 E CA -0.161 56.237 56.400 -0.003 0.000 0.930 116 E CB -0.016 29.680 29.700 -0.006 0.000 0.936 116 E HN 0.390 nan 8.360 nan 0.000 0.466 117 I N 5.775 126.351 120.570 0.009 0.000 2.452 117 I HA 0.106 4.276 4.170 0.001 0.000 0.287 117 I C 0.812 176.929 176.117 0.001 0.000 1.079 117 I CA 0.043 61.354 61.300 0.017 0.000 1.387 117 I CB 0.559 38.608 38.000 0.081 0.000 1.404 117 I HN 0.401 nan 8.210 nan 0.000 0.522 118 R N 7.485 127.977 120.500 -0.014 0.000 2.457 118 R HA 0.412 4.753 4.340 0.001 0.000 0.284 118 R C -2.183 174.106 176.300 -0.019 0.000 1.024 118 R CA -1.595 54.492 56.100 -0.022 0.000 1.025 118 R CB 0.780 31.074 30.300 -0.010 0.000 1.063 118 R HN 0.385 nan 8.270 nan 0.000 0.493 119 P HA -0.022 nan 4.420 nan 0.000 0.270 119 P C 0.674 178.019 177.300 0.075 0.000 1.223 119 P CA -0.066 63.037 63.100 0.004 0.000 0.785 119 P CB 0.741 32.387 31.700 -0.091 0.000 0.923 120 L N -0.276 121.016 121.223 0.116 0.000 2.012 120 L HA -0.118 4.223 4.340 0.001 0.000 0.210 120 L C 1.506 178.507 176.870 0.219 0.000 1.073 120 L CA 1.711 56.643 54.840 0.154 0.000 0.748 120 L CB -0.406 41.782 42.059 0.214 0.000 0.891 120 L HN 0.388 nan 8.230 nan 0.000 0.431 121 M N -1.244 118.530 119.600 0.291 0.000 2.598 121 M HA 0.280 4.760 4.480 0.001 0.000 0.317 121 M C 0.162 176.630 176.300 0.281 0.000 1.179 121 M CA -0.603 54.833 55.300 0.227 0.000 0.936 121 M CB 2.026 34.729 32.600 0.172 0.000 1.713 121 M HN 0.010 nan 8.290 nan 0.000 0.460 122 T N -0.980 113.694 114.554 0.201 0.000 2.816 122 T HA 0.470 4.820 4.350 0.001 0.000 0.282 122 T C 1.168 175.974 174.700 0.178 0.000 0.993 122 T CA -0.248 61.996 62.100 0.239 0.000 0.994 122 T CB 1.113 70.064 68.868 0.137 0.000 1.025 122 T HN 0.718 nan 8.240 nan 0.000 0.529 123 A N 1.290 124.217 122.820 0.179 0.000 1.892 123 A HA 0.064 4.384 4.320 0.001 0.000 0.218 123 A C 2.474 180.018 177.584 -0.066 0.000 1.188 123 A CA 2.130 54.107 52.037 -0.099 0.000 0.631 123 A CB -1.796 17.207 19.000 0.005 0.000 0.822 123 A HN 1.113 nan 8.150 nan 0.000 0.447 124 G N -1.118 107.684 108.800 0.003 0.000 2.421 124 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 124 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 124 G C 1.603 176.498 174.900 -0.007 0.000 1.171 124 G CA 0.976 46.075 45.100 -0.001 0.000 0.775 124 G HN 0.648 nan 8.290 nan 0.000 0.543 125 Q N -0.158 119.647 119.800 0.007 0.000 2.061 125 Q HA -0.074 4.266 4.340 0.001 0.000 0.204 125 Q C 2.627 178.614 176.000 -0.022 0.000 0.984 125 Q CA 1.261 57.064 55.803 0.000 0.000 0.846 125 Q CB -0.254 28.497 28.738 0.021 0.000 0.902 125 Q HN 0.524 nan 8.270 nan 0.000 0.421 126 I N 0.764 121.310 120.570 -0.040 0.000 2.226 126 I HA -0.240 3.930 4.170 0.001 0.000 0.245 126 I C 2.151 178.233 176.117 -0.059 0.000 1.100 126 I CA 0.862 62.123 61.300 -0.065 0.000 1.374 126 I CB -0.183 37.742 38.000 -0.125 0.000 1.057 126 I HN 0.152 nan 8.210 nan 0.000 0.413 127 E N 0.691 120.853 120.200 -0.064 0.000 2.153 127 E HA -0.201 4.150 4.350 0.001 0.000 0.194 127 E C 1.687 178.279 176.600 -0.014 0.000 0.988 127 E CA 1.106 57.480 56.400 -0.043 0.000 0.811 127 E CB -0.346 29.327 29.700 -0.044 0.000 0.746 127 E HN 0.477 nan 8.360 nan 0.000 0.466 128 D N 0.036 120.432 120.400 -0.007 0.000 2.097 128 D HA -0.089 4.551 4.640 0.001 0.000 0.197 128 D C 2.122 178.447 176.300 0.041 0.000 0.984 128 D CA 0.664 54.671 54.000 0.011 0.000 0.826 128 D CB -0.200 40.600 40.800 -0.001 0.000 0.973 128 D HN 0.001 nan 8.370 nan 0.000 0.460 129 V N 0.745 120.674 119.914 0.026 0.000 2.407 129 V HA -0.192 3.928 4.120 0.001 0.000 0.248 129 V C 2.613 178.756 176.094 0.082 0.000 1.055 129 V CA 0.985 63.323 62.300 0.064 0.000 1.049 129 V CB -0.405 31.420 31.823 0.003 0.000 0.662 129 V HN 0.054 nan 8.190 nan 0.000 0.455 130 V N 0.362 120.292 119.914 0.025 0.000 2.295 130 V HA -0.245 3.876 4.120 0.001 0.000 0.246 130 V C 2.737 178.835 176.094 0.007 0.000 1.049 130 V CA 1.957 64.260 62.300 0.005 0.000 1.024 130 V CB -1.198 30.614 31.823 -0.018 0.000 0.648 130 V HN 0.553 nan 8.190 nan 0.000 0.447 131 A N -0.657 122.177 122.820 0.024 0.000 1.908 131 A HA -0.301 4.020 4.320 0.001 0.000 0.218 131 A C 2.182 179.796 177.584 0.051 0.000 1.181 131 A CA 2.346 54.399 52.037 0.027 0.000 0.627 131 A CB -0.823 18.197 19.000 0.034 0.000 0.818 131 A HN 0.647 nan 8.150 nan 0.000 0.445 132 Y N 0.577 120.860 120.300 -0.028 0.000 2.089 132 Y HA -0.177 4.373 4.550 0.001 0.000 0.282 132 Y C 1.981 177.862 175.900 -0.031 0.000 1.139 132 Y CA 1.913 59.996 58.100 -0.028 0.000 1.123 132 Y CB -0.579 37.863 38.460 -0.031 0.000 0.980 132 Y HN 0.203 nan 8.280 nan 0.000 0.493 133 L N -0.390 120.708 121.223 -0.209 0.000 2.187 133 L HA -0.281 4.060 4.340 0.001 0.000 0.213 133 L C 2.299 179.027 176.870 -0.237 0.000 1.100 133 L CA 1.021 55.687 54.840 -0.290 0.000 0.765 133 L CB -0.564 41.434 42.059 -0.102 0.000 0.904 133 L HN 0.331 nan 8.230 nan 0.000 0.437 134 M N -0.530 118.980 119.600 -0.150 0.000 2.460 134 M HA -0.090 4.391 4.480 0.001 0.000 0.263 134 M C 2.280 178.505 176.300 -0.125 0.000 1.071 134 M CA 1.623 56.859 55.300 -0.106 0.000 1.096 134 M CB -1.338 31.227 32.600 -0.058 0.000 1.408 134 M HN 0.408 nan 8.290 nan 0.000 0.463 135 T N -2.625 111.818 114.554 -0.185 0.000 3.100 135 T HA 0.138 4.488 4.350 0.001 0.000 0.253 135 T C 0.951 175.534 174.700 -0.194 0.000 1.118 135 T CA 0.029 62.030 62.100 -0.165 0.000 1.058 135 T CB -0.369 68.413 68.868 -0.143 0.000 0.953 135 T HN 0.322 nan 8.240 nan 0.000 0.515 136 L N 3.398 124.472 121.223 -0.248 0.000 2.423 136 L HA 0.292 4.632 4.340 0.001 0.000 0.249 136 L C 1.661 178.446 176.870 -0.143 0.000 1.276 136 L CA -0.399 54.315 54.840 -0.210 0.000 1.199 136 L CB -0.382 41.523 42.059 -0.256 0.000 1.407 136 L HN 0.371 nan 8.230 nan 0.000 0.410 137 T N -2.795 111.693 114.554 -0.110 0.000 3.031 137 T HA 0.036 4.386 4.350 0.001 0.000 0.254 137 T C 0.980 175.636 174.700 -0.074 0.000 1.060 137 T CA -0.052 61.997 62.100 -0.084 0.000 1.135 137 T CB 0.116 68.945 68.868 -0.064 0.000 0.896 137 T HN 0.319 nan 8.240 nan 0.000 0.472 138 Q N 0.000 119.759 119.800 -0.069 0.000 2.315 138 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 138 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 138 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481