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 2ivb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.744 125.318 120.570 0.006 0.000 2.815 2 I HA 0.105 4.278 4.170 0.003 0.000 0.291 2 I C -0.597 175.524 176.117 0.006 0.000 1.209 2 I CA 0.783 62.087 61.300 0.008 0.000 1.431 2 I CB 0.252 38.257 38.000 0.008 0.000 1.351 2 I HN 0.594 nan 8.210 nan 0.000 0.585 3 Q N 6.109 125.913 119.800 0.007 0.000 2.375 3 Q HA 0.500 4.842 4.340 0.003 0.000 0.271 3 Q C -1.087 174.914 176.000 0.003 0.000 1.074 3 Q CA -0.745 55.061 55.803 0.004 0.000 0.808 3 Q CB 2.150 30.890 28.738 0.004 0.000 1.327 3 Q HN 0.748 nan 8.270 nan 0.000 0.441 4 S N 0.837 116.537 115.700 0.000 0.000 2.569 4 S HA 0.622 5.094 4.470 0.003 0.000 0.280 4 S C -0.493 174.104 174.600 -0.005 0.000 1.111 4 S CA -0.891 57.307 58.200 -0.002 0.000 0.887 4 S CB 2.361 65.560 63.200 -0.002 0.000 1.095 4 S HN 0.360 nan 8.310 nan 0.000 0.476 5 Q N 0.874 120.669 119.800 -0.008 0.000 2.205 5 Q HA 0.510 4.852 4.340 0.003 0.000 0.249 5 Q C 0.677 176.671 176.000 -0.010 0.000 0.948 5 Q CA -0.502 55.296 55.803 -0.009 0.000 0.895 5 Q CB 1.681 30.412 28.738 -0.012 0.000 1.249 5 Q HN 0.937 nan 8.270 nan 0.000 0.458 6 I N -2.587 117.977 120.570 -0.010 0.000 4.526 6 I HA 0.349 4.521 4.170 0.003 0.000 0.330 6 I C 0.090 176.201 176.117 -0.011 0.000 1.323 6 I CA -0.199 61.095 61.300 -0.010 0.000 1.218 6 I CB 0.742 38.737 38.000 -0.008 0.000 1.233 6 I HN 0.233 nan 8.210 nan 0.000 0.430 7 N N 2.423 121.117 118.700 -0.011 0.000 2.531 7 N HA 0.268 5.010 4.740 0.003 0.000 0.268 7 N C 0.932 176.434 175.510 -0.013 0.000 1.023 7 N CA -0.757 52.286 53.050 -0.011 0.000 0.896 7 N CB 1.336 39.817 38.487 -0.009 0.000 1.233 7 N HN 0.309 nan 8.380 nan 0.000 0.512 8 R N 2.598 123.089 120.500 -0.016 0.000 2.200 8 R HA -0.085 4.257 4.340 0.003 0.000 0.234 8 R C 0.237 176.527 176.300 -0.016 0.000 1.127 8 R CA 1.032 57.120 56.100 -0.019 0.000 0.989 8 R CB -0.277 30.010 30.300 -0.022 0.000 0.869 8 R HN 0.327 nan 8.270 nan 0.000 0.459 9 N N 1.111 119.803 118.700 -0.013 0.000 2.289 9 N HA -0.079 4.663 4.740 0.003 0.000 0.184 9 N C 1.627 177.132 175.510 -0.009 0.000 1.016 9 N CA 0.975 54.019 53.050 -0.011 0.000 0.872 9 N CB -0.089 38.392 38.487 -0.009 0.000 0.973 9 N HN 0.234 nan 8.380 nan 0.000 0.433 10 I N 1.025 121.589 120.570 -0.010 0.000 2.142 10 I HA -0.165 4.008 4.170 0.003 0.000 0.240 10 I C 2.126 178.237 176.117 -0.009 0.000 1.078 10 I CA 1.091 62.386 61.300 -0.008 0.000 1.343 10 I CB -0.699 37.297 38.000 -0.008 0.000 1.046 10 I HN 0.101 nan 8.210 nan 0.000 0.405 11 R N 0.500 120.992 120.500 -0.013 0.000 2.115 11 R HA 0.004 4.346 4.340 0.003 0.000 0.226 11 R C 2.287 178.578 176.300 -0.015 0.000 1.100 11 R CA 0.774 56.864 56.100 -0.016 0.000 0.980 11 R CB -0.582 29.704 30.300 -0.024 0.000 0.875 11 R HN 0.395 nan 8.270 nan 0.000 0.445 12 L N 0.533 121.747 121.223 -0.015 0.000 2.109 12 L HA -0.151 4.191 4.340 0.003 0.000 0.207 12 L C 1.772 178.639 176.870 -0.005 0.000 1.086 12 L CA 1.095 55.927 54.840 -0.012 0.000 0.760 12 L CB -0.441 41.610 42.059 -0.014 0.000 0.910 12 L HN 0.037 nan 8.230 nan 0.000 0.437 13 D N 0.229 120.626 120.400 -0.004 0.000 2.117 13 D HA -0.191 4.451 4.640 0.003 0.000 0.197 13 D C 2.066 178.367 176.300 0.001 0.000 0.987 13 D CA 1.055 55.054 54.000 -0.001 0.000 0.829 13 D CB -0.176 40.623 40.800 -0.002 0.000 0.961 13 D HN 0.109 nan 8.370 nan 0.000 0.460 14 L N 1.158 122.381 121.223 -0.000 0.000 2.012 14 L HA -0.151 4.191 4.340 0.003 0.000 0.210 14 L C 2.152 179.027 176.870 0.008 0.000 1.073 14 L CA 1.993 56.835 54.840 0.002 0.000 0.748 14 L CB -0.938 41.121 42.059 -0.001 0.000 0.891 14 L HN -0.004 nan 8.230 nan 0.000 0.431 15 A N -0.676 122.148 122.820 0.007 0.000 1.927 15 A HA -0.284 4.038 4.320 0.003 0.000 0.220 15 A C 2.003 179.604 177.584 0.028 0.000 1.185 15 A CA 2.188 54.236 52.037 0.019 0.000 0.639 15 A CB -0.954 18.051 19.000 0.008 0.000 0.820 15 A HN 0.598 nan 8.150 nan 0.000 0.451 16 D N -0.156 120.255 120.400 0.019 0.000 2.117 16 D HA -0.017 4.625 4.640 0.003 0.000 0.198 16 D C 2.284 178.594 176.300 0.016 0.000 0.982 16 D CA 1.522 55.534 54.000 0.019 0.000 0.828 16 D CB -0.560 40.247 40.800 0.012 0.000 0.967 16 D HN 0.441 nan 8.370 nan 0.000 0.464 17 A N 0.952 123.779 122.820 0.012 0.000 1.902 17 A HA -0.146 4.176 4.320 0.003 0.000 0.217 17 A C 2.398 179.987 177.584 0.009 0.000 1.181 17 A CA 0.906 52.947 52.037 0.008 0.000 0.623 17 A CB -0.797 18.206 19.000 0.005 0.000 0.818 17 A HN 0.178 nan 8.150 nan 0.000 0.443 18 I N -0.262 120.317 120.570 0.015 0.000 2.151 18 I HA -0.312 3.860 4.170 0.003 0.000 0.243 18 I C 2.406 178.532 176.117 0.015 0.000 1.080 18 I CA 1.422 62.734 61.300 0.020 0.000 1.339 18 I CB -0.344 37.679 38.000 0.038 0.000 1.039 18 I HN 0.318 nan 8.210 nan 0.000 0.409 19 L N -0.389 120.853 121.223 0.031 0.000 2.083 19 L HA -0.222 4.120 4.340 0.003 0.000 0.209 19 L C 2.547 179.414 176.870 -0.005 0.000 1.083 19 L CA 0.805 55.661 54.840 0.026 0.000 0.752 19 L CB -0.513 41.581 42.059 0.059 0.000 0.899 19 L HN 0.292 nan 8.230 nan 0.000 0.433 20 L N -0.574 120.649 121.223 -0.000 0.000 2.017 20 L HA -0.220 4.122 4.340 0.003 0.000 0.208 20 L C 2.766 179.625 176.870 -0.018 0.000 1.073 20 L CA 2.000 56.836 54.840 -0.007 0.000 0.745 20 L CB -0.683 41.374 42.059 -0.003 0.000 0.894 20 L HN 0.154 nan 8.230 nan 0.000 0.432 21 S N -0.748 114.941 115.700 -0.018 0.000 2.359 21 S HA -0.309 4.163 4.470 0.003 0.000 0.224 21 S C 2.221 176.796 174.600 -0.042 0.000 1.035 21 S CA 1.900 60.086 58.200 -0.024 0.000 1.018 21 S CB -0.405 62.785 63.200 -0.017 0.000 0.876 21 S HN 0.526 nan 8.310 nan 0.000 0.448 22 K N 0.438 120.802 120.400 -0.060 0.000 2.044 22 K HA -0.132 4.190 4.320 0.003 0.000 0.210 22 K C 2.150 178.687 176.600 -0.104 0.000 1.049 22 K CA 1.469 57.690 56.287 -0.109 0.000 0.927 22 K CB -0.539 31.855 32.500 -0.178 0.000 0.713 22 K HN 0.415 nan 8.250 nan 0.000 0.443 23 A N 1.182 123.956 122.820 -0.077 0.000 1.897 23 A HA -0.129 4.193 4.320 0.003 0.000 0.215 23 A C 1.905 179.463 177.584 -0.044 0.000 1.181 23 A CA 1.507 53.508 52.037 -0.060 0.000 0.620 23 A CB -0.334 18.643 19.000 -0.039 0.000 0.821 23 A HN 0.310 nan 8.150 nan 0.000 0.443 24 K N -0.112 120.268 120.400 -0.035 0.000 2.103 24 K HA -0.145 4.177 4.320 0.003 0.000 0.207 24 K C 1.506 178.088 176.600 -0.029 0.000 1.048 24 K CA 1.709 57.980 56.287 -0.026 0.000 0.930 24 K CB -0.136 32.352 32.500 -0.021 0.000 0.716 24 K HN 0.419 nan 8.250 nan 0.000 0.444 25 K N 0.446 120.823 120.400 -0.038 0.000 2.404 25 K HA -0.034 4.288 4.320 0.003 0.000 0.194 25 K C -0.157 176.415 176.600 -0.045 0.000 1.023 25 K CA 0.178 56.442 56.287 -0.038 0.000 1.094 25 K CB 0.295 32.771 32.500 -0.039 0.000 0.841 25 K HN 0.018 nan 8.250 nan 0.000 0.523 26 D N 1.132 121.500 120.400 -0.053 0.000 2.701 26 D HA -0.169 4.473 4.640 0.003 0.000 0.235 26 D C -1.077 175.181 176.300 -0.071 0.000 1.155 26 D CA 0.417 54.383 54.000 -0.057 0.000 0.649 26 D CB -0.634 40.144 40.800 -0.037 0.000 1.050 26 D HN -0.053 nan 8.370 nan 0.000 0.425 27 L N 0.473 121.635 121.223 -0.101 0.000 2.399 27 L HA 0.446 4.788 4.340 0.003 0.000 0.266 27 L C 1.180 177.935 176.870 -0.191 0.000 1.114 27 L CA -0.465 54.301 54.840 -0.123 0.000 0.804 27 L CB 1.244 43.227 42.059 -0.127 0.000 1.146 27 L HN 0.275 nan 8.230 nan 0.000 0.451 28 S N 0.957 116.565 115.700 -0.154 0.000 2.654 28 S HA 0.398 4.870 4.470 0.003 0.000 0.283 28 S C 1.116 175.603 174.600 -0.189 0.000 1.180 28 S CA -0.451 57.646 58.200 -0.171 0.000 1.021 28 S CB 0.471 63.646 63.200 -0.041 0.000 1.018 28 S HN 0.374 nan 8.310 nan 0.000 0.532 29 F N 1.010 120.966 119.950 0.010 0.000 2.171 29 F HA 0.001 4.530 4.527 0.004 0.000 0.300 29 F C 2.810 178.619 175.800 0.015 0.000 1.090 29 F CA 1.221 59.228 58.000 0.010 0.000 1.293 29 F CB -0.707 38.299 39.000 0.009 0.000 1.013 29 F HN 0.784 nan 8.300 nan 0.000 0.486 30 A N 0.636 123.560 122.820 0.173 0.000 1.883 30 A HA -0.267 4.056 4.320 0.003 0.000 0.217 30 A C 2.214 179.841 177.584 0.071 0.000 1.186 30 A CA 2.041 54.142 52.037 0.106 0.000 0.624 30 A CB -0.925 18.121 19.000 0.078 0.000 0.822 30 A HN 0.554 nan 8.150 nan 0.000 0.444 31 E N -0.142 120.083 120.200 0.042 0.000 2.152 31 E HA -0.127 4.226 4.350 0.003 0.000 0.192 31 E C 1.885 178.501 176.600 0.025 0.000 0.983 31 E CA 1.186 57.599 56.400 0.022 0.000 0.818 31 E CB -0.415 29.285 29.700 0.000 0.000 0.758 31 E HN 0.623 nan 8.360 nan 0.000 0.467 32 I N 1.760 122.348 120.570 0.030 0.000 2.286 32 I HA -0.225 3.947 4.170 0.003 0.000 0.248 32 I C 2.666 178.826 176.117 0.071 0.000 1.115 32 I CA 1.310 62.637 61.300 0.045 0.000 1.392 32 I CB -0.238 37.796 38.000 0.057 0.000 1.065 32 I HN 0.226 nan 8.210 nan 0.000 0.418 33 A N -0.412 122.464 122.820 0.093 0.000 1.970 33 A HA -0.133 4.189 4.320 0.003 0.000 0.216 33 A C 1.003 178.626 177.584 0.066 0.000 1.170 33 A CA 0.335 52.427 52.037 0.092 0.000 0.645 33 A CB -0.520 18.545 19.000 0.108 0.000 0.816 33 A HN 0.382 nan 8.150 nan 0.000 0.447 34 D N -0.913 119.520 120.400 0.054 0.000 2.531 34 D HA 0.332 4.975 4.640 0.003 0.000 0.239 34 D C 1.194 177.514 176.300 0.033 0.000 1.144 34 D CA 1.857 55.880 54.000 0.039 0.000 0.869 34 D CB 0.029 40.847 40.800 0.031 0.000 1.160 34 D HN 0.596 nan 8.370 nan 0.000 0.484 35 G N 2.509 111.326 108.800 0.028 0.000 2.195 35 G HA2 -0.275 3.687 3.960 0.003 0.000 0.224 35 G HA3 -0.275 3.687 3.960 0.003 0.000 0.224 35 G C 1.187 176.102 174.900 0.026 0.000 0.990 35 G CA 0.380 45.494 45.100 0.023 0.000 0.639 35 G HN 0.581 nan 8.290 nan 0.000 0.514 36 T N -0.248 114.327 114.554 0.035 0.000 3.037 36 T HA 0.418 4.770 4.350 0.003 0.000 0.252 36 T C 2.144 176.863 174.700 0.032 0.000 1.073 36 T CA 2.240 64.365 62.100 0.041 0.000 1.091 36 T CB -0.350 68.556 68.868 0.063 0.000 0.935 36 T HN 2.000 nan 8.240 nan 0.000 0.488 37 G N 1.078 109.893 108.800 0.024 0.000 2.179 37 G HA2 -0.203 3.759 3.960 0.003 0.000 0.260 37 G HA3 -0.203 3.759 3.960 0.003 0.000 0.260 37 G C 0.043 174.944 174.900 0.001 0.000 0.977 37 G CA 0.186 45.291 45.100 0.009 0.000 0.641 37 G HN 0.522 nan 8.290 nan 0.000 0.533 38 L N 0.803 122.042 121.223 0.027 0.000 2.317 38 L HA 0.747 5.089 4.340 0.003 0.000 0.281 38 L C 1.086 178.000 176.870 0.073 0.000 1.024 38 L CA -0.656 54.206 54.840 0.035 0.000 0.810 38 L CB 1.734 43.861 42.059 0.113 0.000 1.240 38 L HN 0.294 nan 8.230 nan 0.000 0.427 39 A N 1.851 124.710 122.820 0.065 0.000 2.520 39 A HA -0.014 4.308 4.320 0.003 0.000 0.235 39 A C 1.222 178.881 177.584 0.124 0.000 1.065 39 A CA 0.090 52.177 52.037 0.082 0.000 0.764 39 A CB 0.179 19.220 19.000 0.069 0.000 1.002 39 A HN 0.970 nan 8.150 nan 0.000 0.502 40 E N 1.613 121.866 120.200 0.089 0.000 2.085 40 E HA -0.216 4.136 4.350 0.003 0.000 0.194 40 E C 2.050 178.685 176.600 0.058 0.000 0.994 40 E CA 1.498 57.949 56.400 0.086 0.000 0.801 40 E CB -0.148 29.597 29.700 0.075 0.000 0.743 40 E HN 0.823 nan 8.360 nan 0.000 0.453 41 A N 0.382 123.236 122.820 0.055 0.000 1.898 41 A HA -0.164 4.158 4.320 0.003 0.000 0.216 41 A C 1.955 179.561 177.584 0.037 0.000 1.181 41 A CA 1.147 53.195 52.037 0.019 0.000 0.620 41 A CB -0.788 18.233 19.000 0.035 0.000 0.819 41 A HN 0.471 nan 8.150 nan 0.000 0.442 42 F N 0.688 120.629 119.950 -0.015 0.000 2.075 42 F HA -0.154 4.376 4.527 0.004 0.000 0.297 42 F C 2.294 178.087 175.800 -0.011 0.000 1.113 42 F CA 2.054 60.049 58.000 -0.008 0.000 1.218 42 F CB -0.289 38.713 39.000 0.004 0.000 0.984 42 F HN 0.028 nan 8.300 nan 0.000 0.472 43 V N -0.347 119.642 119.914 0.126 0.000 2.407 43 V HA -0.313 3.809 4.120 0.003 0.000 0.248 43 V C 2.278 178.340 176.094 -0.053 0.000 1.055 43 V CA 2.357 64.684 62.300 0.045 0.000 1.049 43 V CB -1.157 30.743 31.823 0.128 0.000 0.662 43 V HN 0.428 nan 8.190 nan 0.000 0.455 44 T N 0.396 114.903 114.554 -0.079 0.000 2.737 44 T HA -0.121 4.231 4.350 0.003 0.000 0.265 44 T C 2.111 176.668 174.700 -0.238 0.000 1.038 44 T CA 1.564 63.539 62.100 -0.208 0.000 1.144 44 T CB -0.445 68.168 68.868 -0.426 0.000 0.866 44 T HN 0.564 nan 8.240 nan 0.000 0.434 45 A N 1.570 124.242 122.820 -0.246 0.000 1.908 45 A HA 0.069 4.391 4.320 0.003 0.000 0.218 45 A C 2.639 180.068 177.584 -0.260 0.000 1.181 45 A CA 1.987 53.873 52.037 -0.251 0.000 0.627 45 A CB -1.155 17.694 19.000 -0.252 0.000 0.818 45 A HN 0.513 nan 8.150 nan 0.000 0.445 46 A N -0.123 122.492 122.820 -0.342 0.000 1.877 46 A HA -0.078 4.244 4.320 0.003 0.000 0.216 46 A C 2.151 179.656 177.584 -0.132 0.000 1.186 46 A CA 1.526 53.399 52.037 -0.273 0.000 0.620 46 A CB -0.696 18.108 19.000 -0.326 0.000 0.822 46 A HN 0.491 nan 8.150 nan 0.000 0.443 47 L N -0.760 120.416 121.223 -0.079 0.000 2.081 47 L HA -0.177 4.165 4.340 0.003 0.000 0.212 47 L C 1.883 178.742 176.870 -0.018 0.000 1.080 47 L CA 1.046 55.881 54.840 -0.008 0.000 0.754 47 L CB -0.509 41.602 42.059 0.087 0.000 0.893 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 L N -0.474 120.712 121.223 -0.061 0.000 2.629 48 L HA 0.188 4.530 4.340 0.003 0.000 0.230 48 L C 1.275 178.104 176.870 -0.070 0.000 1.151 48 L CA 0.442 55.246 54.840 -0.060 0.000 0.924 48 L CB -0.268 41.731 42.059 -0.100 0.000 1.137 48 L HN 0.488 nan 8.230 nan 0.000 0.457 49 G N -0.085 108.668 108.800 -0.078 0.000 2.141 49 G HA2 -0.225 3.737 3.960 0.003 0.000 0.231 49 G HA3 -0.225 3.737 3.960 0.003 0.000 0.231 49 G C 0.682 175.529 174.900 -0.088 0.000 0.984 49 G CA -0.043 45.014 45.100 -0.071 0.000 0.660 49 G HN 0.361 nan 8.290 nan 0.000 0.525 50 Q N -0.837 118.889 119.800 -0.123 0.000 2.189 50 Q HA 0.265 4.607 4.340 0.003 0.000 0.223 50 Q C 0.776 176.681 176.000 -0.159 0.000 0.828 50 Q CA 0.631 56.358 55.803 -0.128 0.000 0.967 50 Q CB 0.914 29.574 28.738 -0.130 0.000 1.139 50 Q HN 0.655 nan 8.270 nan 0.000 0.497 51 Q N -0.482 119.187 119.800 -0.219 0.000 2.565 51 Q HA 0.700 5.042 4.340 0.003 0.000 0.294 51 Q C -1.337 174.544 176.000 -0.199 0.000 1.005 51 Q CA -0.671 54.968 55.803 -0.273 0.000 0.771 51 Q CB 2.001 30.308 28.738 -0.717 0.000 1.486 51 Q HN 0.050 nan 8.270 nan 0.000 0.422 52 A N 1.484 124.254 122.820 -0.084 0.000 2.276 52 A HA 0.642 4.964 4.320 0.003 0.000 0.316 52 A C -0.432 177.204 177.584 0.087 0.000 1.229 52 A CA -0.480 51.562 52.037 0.009 0.000 0.851 52 A CB 0.220 19.256 19.000 0.059 0.000 1.165 52 A HN 0.553 nan 8.150 nan 0.000 0.513 53 L N 3.819 125.078 121.223 0.060 0.000 2.349 53 L HA 0.299 4.641 4.340 0.003 0.000 0.275 53 L C -1.966 174.972 176.870 0.114 0.000 1.115 53 L CA -1.805 53.114 54.840 0.132 0.000 0.820 53 L CB 0.996 43.103 42.059 0.080 0.000 1.135 53 L HN 0.468 nan 8.230 nan 0.000 0.445 54 P HA -0.017 nan 4.420 nan 0.000 0.269 54 P C 0.194 177.527 177.300 0.055 0.000 1.217 54 P CA -0.052 63.093 63.100 0.073 0.000 0.783 54 P CB 0.705 32.440 31.700 0.058 0.000 0.898 55 A N 1.925 124.768 122.820 0.038 0.000 1.892 55 A HA -0.250 4.072 4.320 0.003 0.000 0.218 55 A C 1.784 179.385 177.584 0.028 0.000 1.188 55 A CA 2.163 54.218 52.037 0.029 0.000 0.631 55 A CB -1.388 17.625 19.000 0.021 0.000 0.822 55 A HN 0.500 nan 8.150 nan 0.000 0.447 56 D N -0.210 120.206 120.400 0.027 0.000 2.117 56 D HA -0.043 4.599 4.640 0.003 0.000 0.197 56 D C 2.242 178.561 176.300 0.032 0.000 0.987 56 D CA 1.579 55.593 54.000 0.025 0.000 0.829 56 D CB -0.429 40.383 40.800 0.020 0.000 0.961 56 D HN 0.435 nan 8.370 nan 0.000 0.460 57 A N 0.906 123.752 122.820 0.043 0.000 1.898 57 A HA 0.010 4.332 4.320 0.003 0.000 0.216 57 A C 2.309 179.923 177.584 0.051 0.000 1.181 57 A CA 2.053 54.124 52.037 0.056 0.000 0.620 57 A CB -0.735 18.316 19.000 0.085 0.000 0.819 57 A HN 0.220 nan 8.150 nan 0.000 0.442 58 A N -0.050 122.798 122.820 0.047 0.000 1.908 58 A HA -0.211 4.111 4.320 0.003 0.000 0.218 58 A C 2.262 179.862 177.584 0.027 0.000 1.181 58 A CA 1.712 53.770 52.037 0.035 0.000 0.627 58 A CB -0.495 18.523 19.000 0.031 0.000 0.818 58 A HN 0.554 nan 8.150 nan 0.000 0.445 59 R N -1.391 119.124 120.500 0.025 0.000 2.081 59 R HA -0.074 4.268 4.340 0.003 0.000 0.235 59 R C 2.019 178.331 176.300 0.019 0.000 1.131 59 R CA 1.225 57.336 56.100 0.019 0.000 0.960 59 R CB -0.480 29.830 30.300 0.016 0.000 0.856 59 R HN 0.404 nan 8.270 nan 0.000 0.436 60 L N 0.537 121.775 121.223 0.024 0.000 1.994 60 L HA -0.163 4.179 4.340 0.003 0.000 0.208 60 L C 2.484 179.369 176.870 0.024 0.000 1.071 60 L CA 1.629 56.483 54.840 0.023 0.000 0.745 60 L CB -0.835 41.241 42.059 0.029 0.000 0.892 60 L HN 0.113 nan 8.230 nan 0.000 0.431 61 V N -2.721 117.211 119.914 0.030 0.000 2.515 61 V HA -0.027 4.096 4.120 0.003 0.000 0.250 61 V C 2.295 178.401 176.094 0.020 0.000 1.058 61 V CA 1.587 63.905 62.300 0.029 0.000 1.064 61 V CB -1.652 30.196 31.823 0.042 0.000 0.675 61 V HN 0.375 nan 8.190 nan 0.000 0.461 62 G N 0.008 108.819 108.800 0.018 0.000 2.442 62 G HA2 -0.151 3.811 3.960 0.003 0.000 0.219 62 G HA3 -0.151 3.811 3.960 0.003 0.000 0.219 62 G C 1.713 176.618 174.900 0.009 0.000 1.141 62 G CA 1.308 46.416 45.100 0.013 0.000 0.763 62 G HN 0.905 nan 8.290 nan 0.000 0.554 63 A N 0.781 123.606 122.820 0.009 0.000 1.855 63 A HA 0.039 4.361 4.320 0.003 0.000 0.215 63 A C 2.261 179.847 177.584 0.003 0.000 1.191 63 A CA 2.007 54.048 52.037 0.006 0.000 0.613 63 A CB -0.448 18.556 19.000 0.007 0.000 0.829 63 A HN 0.332 nan 8.150 nan 0.000 0.442 64 K N -0.828 119.575 120.400 0.005 0.000 2.074 64 K HA -0.088 4.234 4.320 0.003 0.000 0.209 64 K C 1.270 177.866 176.600 -0.006 0.000 1.048 64 K CA 1.643 57.929 56.287 -0.001 0.000 0.926 64 K CB -0.262 32.240 32.500 0.003 0.000 0.713 64 K HN 0.461 nan 8.250 nan 0.000 0.444 65 L N 0.279 121.500 121.223 -0.003 0.000 2.667 65 L HA 0.071 4.413 4.340 0.003 0.000 0.232 65 L C -0.616 176.251 176.870 -0.006 0.000 1.138 65 L CA -0.215 54.620 54.840 -0.008 0.000 0.921 65 L CB 0.343 42.400 42.059 -0.004 0.000 1.180 65 L HN 0.153 nan 8.230 nan 0.000 0.487 66 D N 1.190 121.588 120.400 -0.003 0.000 2.699 66 D HA -0.168 4.474 4.640 0.003 0.000 0.239 66 D C -0.247 176.053 176.300 -0.000 0.000 1.136 66 D CA 0.901 54.900 54.000 -0.002 0.000 0.668 66 D CB -1.113 39.685 40.800 -0.004 0.000 1.060 66 D HN 0.213 nan 8.370 nan 0.000 0.429 67 L N 0.578 121.803 121.223 0.002 0.000 2.357 67 L HA 0.302 4.644 4.340 0.003 0.000 0.273 67 L C 1.306 178.178 176.870 0.003 0.000 1.080 67 L CA -0.957 53.885 54.840 0.003 0.000 0.803 67 L CB 0.767 42.830 42.059 0.006 0.000 1.174 67 L HN 0.002 nan 8.230 nan 0.000 0.443 68 D N 0.490 120.892 120.400 0.003 0.000 2.414 68 D HA -0.004 4.638 4.640 0.003 0.000 0.251 68 D C 0.631 176.934 176.300 0.004 0.000 1.252 68 D CA -0.375 53.627 54.000 0.003 0.000 0.999 68 D CB 0.708 41.509 40.800 0.002 0.000 1.093 68 D HN 0.324 nan 8.370 nan 0.000 0.515 69 E N -0.521 119.681 120.200 0.003 0.000 2.107 69 E HA -0.111 4.241 4.350 0.003 0.000 0.191 69 E C 1.338 177.941 176.600 0.004 0.000 0.982 69 E CA 0.838 57.240 56.400 0.004 0.000 0.809 69 E CB -0.242 29.460 29.700 0.004 0.000 0.756 69 E HN 0.471 nan 8.360 nan 0.000 0.459 70 D N -0.006 120.395 120.400 0.003 0.000 2.144 70 D HA -0.057 4.585 4.640 0.003 0.000 0.200 70 D C 1.980 178.281 176.300 0.003 0.000 0.978 70 D CA 0.879 54.880 54.000 0.002 0.000 0.833 70 D CB -0.153 40.647 40.800 0.001 0.000 0.961 70 D HN -0.017 nan 8.370 nan 0.000 0.470 71 S N 0.145 115.847 115.700 0.003 0.000 2.368 71 S HA -0.085 4.387 4.470 0.003 0.000 0.225 71 S C 2.160 176.763 174.600 0.005 0.000 1.030 71 S CA 0.488 58.690 58.200 0.003 0.000 0.999 71 S CB -0.130 63.072 63.200 0.004 0.000 0.844 71 S HN 0.249 nan 8.310 nan 0.000 0.459 72 I N 0.943 121.517 120.570 0.007 0.000 2.286 72 I HA -0.169 4.003 4.170 0.003 0.000 0.248 72 I C 2.233 178.356 176.117 0.010 0.000 1.115 72 I CA 0.745 62.051 61.300 0.010 0.000 1.392 72 I CB -0.239 37.767 38.000 0.010 0.000 1.065 72 I HN 0.217 nan 8.210 nan 0.000 0.418 73 L N 0.397 121.624 121.223 0.007 0.000 2.056 73 L HA -0.153 4.189 4.340 0.003 0.000 0.207 73 L C 2.263 179.137 176.870 0.005 0.000 1.078 73 L CA 1.768 56.612 54.840 0.007 0.000 0.749 73 L CB -0.453 41.609 42.059 0.005 0.000 0.901 73 L HN 0.136 nan 8.230 nan 0.000 0.433 74 L N -1.233 119.992 121.223 0.003 0.000 2.079 74 L HA -0.248 4.095 4.340 0.003 0.000 0.210 74 L C 2.407 179.276 176.870 -0.003 0.000 1.081 74 L CA 1.105 55.944 54.840 -0.001 0.000 0.752 74 L CB -0.485 41.573 42.059 -0.002 0.000 0.896 74 L HN 0.300 nan 8.230 nan 0.000 0.433 75 L N -0.826 120.397 121.223 -0.000 0.000 2.275 75 L HA -0.205 4.137 4.340 0.003 0.000 0.215 75 L C 2.281 179.153 176.870 0.003 0.000 1.119 75 L CA 0.953 55.791 54.840 -0.003 0.000 0.790 75 L CB -0.292 41.769 42.059 0.003 0.000 0.919 75 L HN 0.375 nan 8.230 nan 0.000 0.443 76 Q N -1.028 118.779 119.800 0.011 0.000 2.424 76 Q HA 0.105 4.447 4.340 0.003 0.000 0.204 76 Q C 0.489 176.498 176.000 0.016 0.000 0.933 76 Q CA 0.065 55.880 55.803 0.020 0.000 0.929 76 Q CB 0.251 29.002 28.738 0.021 0.000 1.037 76 Q HN 0.429 nan 8.270 nan 0.000 0.511 77 M N 1.321 120.925 119.600 0.006 0.000 2.238 77 M HA 0.085 4.567 4.480 0.003 0.000 0.347 77 M C 0.010 176.311 176.300 0.001 0.000 1.173 77 M CA -0.120 55.182 55.300 0.003 0.000 1.147 77 M CB 0.536 33.135 32.600 -0.003 0.000 1.547 77 M HN 0.010 nan 8.290 nan 0.000 0.455 78 I N 5.115 125.687 120.570 0.004 0.000 2.587 78 I HA 0.134 4.306 4.170 0.003 0.000 0.284 78 I C -1.873 174.238 176.117 -0.011 0.000 1.134 78 I CA -2.332 58.969 61.300 0.001 0.000 1.410 78 I CB -0.602 37.402 38.000 0.007 0.000 1.392 78 I HN 0.299 nan 8.210 nan 0.000 0.545 79 P HA 0.126 nan 4.420 nan 0.000 0.276 79 P C -0.440 176.845 177.300 -0.026 0.000 1.244 79 P CA -0.761 62.322 63.100 -0.029 0.000 0.801 79 P CB 1.254 32.927 31.700 -0.045 0.000 1.006 80 L N 3.193 124.401 121.223 -0.025 0.000 2.363 80 L HA 0.212 4.554 4.340 0.003 0.000 0.286 80 L C 0.446 177.297 176.870 -0.032 0.000 1.106 80 L CA -0.061 54.764 54.840 -0.025 0.000 0.859 80 L CB -0.982 41.065 42.059 -0.020 0.000 1.223 80 L HN 0.396 nan 8.230 nan 0.000 0.446 81 R N 3.437 123.914 120.500 -0.037 0.000 2.539 81 R HA 0.583 4.925 4.340 0.003 0.000 0.275 81 R C 0.113 176.386 176.300 -0.045 0.000 1.077 81 R CA 0.133 56.204 56.100 -0.048 0.000 1.097 81 R CB 0.879 31.146 30.300 -0.055 0.000 1.018 81 R HN 0.873 nan 8.270 nan 0.000 0.483 82 G N 0.673 109.443 108.800 -0.050 0.000 2.308 82 G HA2 -0.087 3.875 3.960 0.003 0.000 0.182 82 G HA3 -0.087 3.875 3.960 0.003 0.000 0.182 82 G C 0.136 175.010 174.900 -0.043 0.000 1.488 82 G CA -0.482 44.591 45.100 -0.045 0.000 1.144 82 G HN 0.840 nan 8.290 nan 0.000 0.608 83 C N 1.228 120.498 119.300 -0.049 0.000 2.673 83 C HA 0.553 5.016 4.460 0.003 0.000 0.264 83 C C 1.294 176.264 174.990 -0.033 0.000 1.304 83 C CA -0.468 58.523 59.018 -0.045 0.000 1.727 83 C CB -1.258 26.447 27.740 -0.059 0.000 1.932 83 C HN 0.588 nan 8.230 nan 0.000 0.563 84 I N 2.925 123.477 120.570 -0.031 0.000 2.416 84 I HA 0.149 4.321 4.170 0.003 0.000 0.288 84 I C 1.399 177.502 176.117 -0.024 0.000 1.051 84 I CA 0.300 61.584 61.300 -0.025 0.000 1.375 84 I CB 0.581 38.563 38.000 -0.029 0.000 1.407 84 I HN 0.180 nan 8.210 nan 0.000 0.516 85 D N 4.043 124.431 120.400 -0.019 0.000 2.106 85 D HA -0.251 4.391 4.640 0.003 0.000 0.191 85 D C 0.576 176.863 176.300 -0.021 0.000 0.997 85 D CA 1.769 55.758 54.000 -0.018 0.000 0.834 85 D CB 0.232 41.024 40.800 -0.013 0.000 0.956 85 D HN 0.614 nan 8.370 nan 0.000 0.448 86 D N -1.867 118.516 120.400 -0.027 0.000 2.714 86 D HA 0.256 4.898 4.640 0.003 0.000 0.264 86 D C 0.005 176.277 176.300 -0.046 0.000 1.231 86 D CA -0.305 53.677 54.000 -0.030 0.000 0.802 86 D CB -0.162 40.623 40.800 -0.026 0.000 1.319 86 D HN 0.186 nan 8.370 nan 0.000 0.528 87 R N 0.102 120.573 120.500 -0.048 0.000 3.075 87 R HA -0.220 4.122 4.340 0.003 0.000 0.235 87 R C 0.092 176.313 176.300 -0.131 0.000 0.799 87 R CA 1.725 57.789 56.100 -0.061 0.000 1.783 87 R CB -1.260 29.015 30.300 -0.043 0.000 1.344 87 R HN 0.396 nan 8.270 nan 0.000 0.587 88 I N 2.242 122.707 120.570 -0.175 0.000 2.389 88 I HA 0.315 4.487 4.170 0.003 0.000 0.288 88 I C -2.296 173.729 176.117 -0.154 0.000 0.999 88 I CA -2.381 58.716 61.300 -0.337 0.000 1.129 88 I CB 1.899 39.692 38.000 -0.346 0.000 1.288 88 I HN -0.147 nan 8.210 nan 0.000 0.444 89 P HA 0.061 nan 4.420 nan 0.000 0.268 89 P C 0.789 178.141 177.300 0.087 0.000 1.205 89 P CA -0.104 63.019 63.100 0.038 0.000 0.771 89 P CB 0.601 32.369 31.700 0.113 0.000 0.858 90 T N -1.925 112.654 114.554 0.041 0.000 3.054 90 T HA 0.004 4.356 4.350 0.003 0.000 0.259 90 T C 0.492 175.213 174.700 0.036 0.000 1.092 90 T CA 0.188 62.295 62.100 0.012 0.000 1.121 90 T CB -0.516 68.348 68.868 -0.008 0.000 0.912 90 T HN 0.314 nan 8.240 nan 0.000 0.489 91 D N 2.842 123.286 120.400 0.075 0.000 2.343 91 D HA 0.248 4.890 4.640 0.003 0.000 0.255 91 D C -1.556 174.828 176.300 0.139 0.000 1.187 91 D CA -2.208 51.843 54.000 0.085 0.000 0.875 91 D CB 1.487 42.336 40.800 0.082 0.000 1.136 91 D HN -0.045 nan 8.370 nan 0.000 0.469 92 P HA -0.170 nan 4.420 nan 0.000 0.216 92 P C 1.099 178.500 177.300 0.168 0.000 1.153 92 P CA 1.364 64.544 63.100 0.133 0.000 0.858 92 P CB 0.122 31.865 31.700 0.070 0.000 0.789 93 T N -0.998 113.644 114.554 0.146 0.000 2.746 93 T HA -0.108 4.244 4.350 0.003 0.000 0.267 93 T C 1.781 176.646 174.700 0.275 0.000 1.039 93 T CA 1.507 63.710 62.100 0.172 0.000 1.142 93 T CB -0.708 68.254 68.868 0.156 0.000 0.866 93 T HN 0.123 nan 8.240 nan 0.000 0.444 94 M N -0.409 119.349 119.600 0.263 0.000 2.288 94 M HA 0.065 4.547 4.480 0.003 0.000 0.266 94 M C 2.139 178.628 176.300 0.316 0.000 1.072 94 M CA 1.118 56.612 55.300 0.324 0.000 1.132 94 M CB -0.419 32.287 32.600 0.176 0.000 1.386 94 M HN 0.198 nan 8.290 nan 0.000 0.432 95 Y N 1.701 122.099 120.300 0.163 0.000 2.207 95 Y HA -0.233 4.315 4.550 -0.003 0.000 0.287 95 Y C 2.354 178.345 175.900 0.152 0.000 1.156 95 Y CA 1.667 59.860 58.100 0.155 0.000 1.182 95 Y CB -0.087 38.428 38.460 0.091 0.000 0.979 95 Y HN 0.044 nan 8.280 nan 0.000 0.521 96 R N -0.202 120.314 120.500 0.027 0.000 2.117 96 R HA -0.207 4.136 4.340 0.003 0.000 0.243 96 R C 2.078 178.162 176.300 -0.359 0.000 1.143 96 R CA 1.731 57.713 56.100 -0.197 0.000 0.968 96 R CB -1.597 28.529 30.300 -0.290 0.000 0.863 96 R HN 0.453 nan 8.270 nan 0.000 0.444 97 F N -0.877 119.050 119.950 -0.037 0.000 2.206 97 F HA -0.155 4.372 4.527 0.001 0.000 0.298 97 F C 2.354 178.108 175.800 -0.077 0.000 1.090 97 F CA 0.880 58.860 58.000 -0.034 0.000 1.323 97 F CB -0.723 38.278 39.000 0.002 0.000 1.028 97 F HN -0.006 nan 8.300 nan 0.000 0.492 98 Y N 1.227 121.457 120.300 -0.117 0.000 2.145 98 Y HA -0.260 4.294 4.550 0.007 0.000 0.286 98 Y C 2.498 178.193 175.900 -0.342 0.000 1.145 98 Y CA 2.030 59.973 58.100 -0.260 0.000 1.148 98 Y CB -0.636 37.584 38.460 -0.400 0.000 0.981 98 Y HN 0.167 nan 8.280 nan 0.000 0.507 99 E N -0.010 119.856 120.200 -0.555 0.000 2.118 99 E HA -0.325 4.027 4.350 0.003 0.000 0.195 99 E C 2.168 178.624 176.600 -0.240 0.000 0.992 99 E CA 1.898 58.068 56.400 -0.384 0.000 0.804 99 E CB -0.276 29.307 29.700 -0.194 0.000 0.741 99 E HN 0.643 nan 8.360 nan 0.000 0.458 100 M N 0.188 119.688 119.600 -0.166 0.000 2.149 100 M HA -0.133 4.349 4.480 0.003 0.000 0.261 100 M C 1.986 178.267 176.300 -0.032 0.000 1.064 100 M CA 1.502 56.784 55.300 -0.030 0.000 1.102 100 M CB -0.458 32.149 32.600 0.010 0.000 1.369 100 M HN 0.230 nan 8.290 nan 0.000 0.408 101 L N 0.230 121.365 121.223 -0.146 0.000 2.056 101 L HA -0.085 4.257 4.340 0.003 0.000 0.207 101 L C 2.452 179.187 176.870 -0.225 0.000 1.078 101 L CA 1.838 56.578 54.840 -0.167 0.000 0.749 101 L CB -0.883 41.040 42.059 -0.228 0.000 0.901 101 L HN 0.433 nan 8.230 nan 0.000 0.433 102 Q N -0.882 118.701 119.800 -0.363 0.000 2.226 102 Q HA -0.105 4.237 4.340 0.003 0.000 0.204 102 Q C 2.195 178.081 176.000 -0.190 0.000 0.975 102 Q CA 1.635 57.270 55.803 -0.279 0.000 0.866 102 Q CB -0.126 28.438 28.738 -0.290 0.000 0.915 102 Q HN 0.488 nan 8.270 nan 0.000 0.440 103 V N -1.339 118.453 119.914 -0.204 0.000 2.426 103 V HA -0.131 3.991 4.120 0.003 0.000 0.242 103 V C 1.258 177.117 176.094 -0.392 0.000 1.036 103 V CA 1.252 63.364 62.300 -0.313 0.000 1.044 103 V CB -0.326 31.269 31.823 -0.380 0.000 0.688 103 V HN 0.254 nan 8.190 nan 0.000 0.462 104 Y N 0.396 120.653 120.300 -0.071 0.000 2.467 104 Y HA 0.324 4.876 4.550 0.004 0.000 0.250 104 Y C 2.253 178.122 175.900 -0.051 0.000 1.155 104 Y CA 0.300 58.370 58.100 -0.051 0.000 1.249 104 Y CB 0.200 38.635 38.460 -0.042 0.000 1.146 104 Y HN 0.249 nan 8.280 nan 0.000 0.524 105 G N 0.413 109.235 108.800 0.037 0.000 2.476 105 G HA2 -0.338 3.624 3.960 0.003 0.000 0.218 105 G HA3 -0.338 3.624 3.960 0.003 0.000 0.218 105 G C 1.774 176.682 174.900 0.012 0.000 1.164 105 G CA 1.921 47.025 45.100 0.007 0.000 0.768 105 G HN 0.420 nan 8.290 nan 0.000 0.560 106 T N -1.988 112.571 114.554 0.007 0.000 2.951 106 T HA -0.037 4.315 4.350 0.003 0.000 0.268 106 T C 2.298 177.016 174.700 0.030 0.000 1.073 106 T CA 1.846 63.954 62.100 0.014 0.000 1.134 106 T CB -0.472 68.399 68.868 0.006 0.000 0.884 106 T HN 0.164 nan 8.240 nan 0.000 0.479 107 T N 2.337 116.929 114.554 0.064 0.000 2.812 107 T HA 0.178 4.530 4.350 0.003 0.000 0.264 107 T C 1.892 176.625 174.700 0.055 0.000 1.042 107 T CA 0.830 62.985 62.100 0.091 0.000 1.140 107 T CB -0.468 68.522 68.868 0.203 0.000 0.870 107 T HN 0.266 nan 8.240 nan 0.000 0.445 108 L N 0.894 122.148 121.223 0.051 0.000 2.012 108 L HA -0.159 4.183 4.340 0.003 0.000 0.210 108 L C 2.727 179.563 176.870 -0.056 0.000 1.073 108 L CA 1.553 56.395 54.840 0.004 0.000 0.748 108 L CB -0.487 41.578 42.059 0.010 0.000 0.891 108 L HN 0.222 nan 8.230 nan 0.000 0.431 109 K N 0.237 120.594 120.400 -0.073 0.000 2.032 109 K HA -0.221 4.101 4.320 0.003 0.000 0.209 109 K C 2.142 178.597 176.600 -0.241 0.000 1.048 109 K CA 1.517 57.692 56.287 -0.186 0.000 0.927 109 K CB -0.145 32.309 32.500 -0.077 0.000 0.712 109 K HN 0.268 nan 8.250 nan 0.000 0.441 110 A N 1.414 124.201 122.820 -0.056 0.000 1.883 110 A HA -0.143 4.179 4.320 0.003 0.000 0.217 110 A C 2.167 179.758 177.584 0.011 0.000 1.186 110 A CA 1.477 53.524 52.037 0.016 0.000 0.624 110 A CB -0.619 18.405 19.000 0.041 0.000 0.822 110 A HN 0.353 nan 8.150 nan 0.000 0.444 111 L N -0.740 120.484 121.223 0.001 0.000 2.131 111 L HA -0.097 4.246 4.340 0.003 0.000 0.206 111 L C 2.503 179.411 176.870 0.063 0.000 1.087 111 L CA 0.634 55.489 54.840 0.026 0.000 0.767 111 L CB -0.475 41.600 42.059 0.027 0.000 0.917 111 L HN 0.238 nan 8.230 nan 0.000 0.441 112 V N -0.454 119.471 119.914 0.017 0.000 2.287 112 V HA -0.313 3.809 4.120 0.003 0.000 0.248 112 V C 2.550 178.707 176.094 0.104 0.000 1.053 112 V CA 1.732 64.074 62.300 0.070 0.000 1.027 112 V CB -0.744 30.985 31.823 -0.157 0.000 0.646 112 V HN 0.457 nan 8.190 nan 0.000 0.447 113 H N -0.291 118.844 119.070 0.107 0.000 2.389 113 H HA -0.118 4.439 4.556 0.003 0.000 0.299 113 H C 2.302 177.662 175.328 0.052 0.000 1.081 113 H CA 1.739 57.838 56.048 0.085 0.000 1.345 113 H CB -0.186 29.618 29.762 0.070 0.000 1.393 113 H HN 0.595 nan 8.280 nan 0.000 0.520 114 E N 1.271 121.554 120.200 0.137 0.000 2.051 114 E HA -0.139 4.213 4.350 0.003 0.000 0.192 114 E C 1.740 178.326 176.600 -0.023 0.000 0.991 114 E CA 1.204 57.635 56.400 0.052 0.000 0.799 114 E CB 0.203 29.919 29.700 0.027 0.000 0.748 114 E HN 0.352 nan 8.360 nan 0.000 0.449 115 K N -1.251 119.107 120.400 -0.070 0.000 2.243 115 K HA 0.003 4.325 4.320 0.003 0.000 0.201 115 K C 1.432 177.699 176.600 -0.554 0.000 1.051 115 K CA 0.865 56.956 56.287 -0.327 0.000 0.970 115 K CB 0.203 32.430 32.500 -0.455 0.000 0.755 115 K HN 0.171 nan 8.250 nan 0.000 0.465 116 F N -0.599 119.189 119.950 -0.270 0.000 2.549 116 F HA 0.270 4.800 4.527 0.004 0.000 0.275 116 F C 1.152 176.713 175.800 -0.398 0.000 0.990 116 F CA 0.258 57.902 58.000 -0.593 0.000 1.274 116 F CB 0.913 39.156 39.000 -1.263 0.000 1.064 116 F HN 0.098 nan 8.300 nan 0.000 0.715 117 G N 0.108 108.954 108.800 0.077 0.000 2.316 117 G HA2 -0.044 3.918 3.960 0.003 0.000 0.349 117 G HA3 -0.044 3.918 3.960 0.003 0.000 0.349 117 G C -1.875 173.244 174.900 0.365 0.000 1.274 117 G CA -0.875 44.351 45.100 0.209 0.000 1.018 117 G HN 0.015 nan 8.290 nan 0.000 0.486 118 D N 0.731 121.276 120.400 0.242 0.000 2.390 118 D HA 0.608 5.250 4.640 0.003 0.000 0.249 118 D C 0.859 177.347 176.300 0.312 0.000 1.144 118 D CA 2.147 56.225 54.000 0.130 0.000 0.880 118 D CB 0.756 41.548 40.800 -0.013 0.000 1.182 118 D HN 1.779 nan 8.370 nan 0.000 0.451 119 G N 1.819 110.829 108.800 0.350 0.000 2.334 119 G HA2 0.254 4.216 3.960 0.003 0.000 0.249 119 G HA3 0.254 4.216 3.960 0.003 0.000 0.249 119 G C -1.103 173.961 174.900 0.274 0.000 1.327 119 G CA -0.168 45.078 45.100 0.244 0.000 0.979 119 G HN 0.800 nan 8.290 nan 0.000 0.471 120 I N -2.326 118.333 120.570 0.148 0.000 3.074 120 I HA 0.818 4.990 4.170 0.003 0.000 0.310 120 I C -0.830 175.325 176.117 0.063 0.000 1.153 120 I CA -1.548 59.804 61.300 0.088 0.000 0.993 120 I CB 2.171 40.190 38.000 0.031 0.000 1.237 120 I HN 0.419 nan 8.210 nan 0.000 0.443 121 I N 3.148 123.715 120.570 -0.005 0.000 2.315 121 I HA 0.487 4.659 4.170 0.003 0.000 0.291 121 I C 0.666 176.790 176.117 0.012 0.000 1.006 121 I CA -0.577 60.703 61.300 -0.033 0.000 1.265 121 I CB 1.012 38.960 38.000 -0.086 0.000 1.387 121 I HN 0.827 nan 8.210 nan 0.000 0.475 122 A N 5.067 127.905 122.820 0.030 0.000 2.409 122 A HA 0.538 4.860 4.320 0.003 0.000 0.262 122 A C 0.981 178.612 177.584 0.077 0.000 1.113 122 A CA -0.103 51.954 52.037 0.033 0.000 0.790 122 A CB 0.436 19.450 19.000 0.024 0.000 1.046 122 A HN 0.888 nan 8.150 nan 0.000 0.496 123 A N 2.646 125.440 122.820 -0.044 0.000 2.302 123 A HA 0.317 4.639 4.320 0.003 0.000 0.219 123 A C 1.111 178.577 177.584 -0.197 0.000 1.243 123 A CA 0.405 52.286 52.037 -0.259 0.000 0.856 123 A CB -0.297 18.523 19.000 -0.300 0.000 0.893 123 A HN 0.732 nan 8.150 nan 0.000 0.491 124 I N -1.323 119.241 120.570 -0.010 0.000 3.518 124 I HA 0.077 4.249 4.170 0.003 0.000 0.260 124 I C 0.310 176.492 176.117 0.108 0.000 1.148 124 I CA 0.405 61.721 61.300 0.027 0.000 1.440 124 I CB -0.761 37.240 38.000 0.001 0.000 1.485 124 I HN 0.267 nan 8.210 nan 0.000 0.456 125 N N 2.214 120.976 118.700 0.103 0.000 2.605 125 N HA 0.119 4.861 4.740 0.003 0.000 0.258 125 N C -1.360 174.259 175.510 0.181 0.000 1.156 125 N CA 0.175 53.289 53.050 0.106 0.000 1.008 125 N CB -0.513 38.006 38.487 0.054 0.000 1.354 125 N HN 0.097 nan 8.380 nan 0.000 0.509 126 F N 2.001 121.949 119.950 -0.002 0.000 2.672 126 F HA 0.409 4.939 4.527 0.006 0.000 0.311 126 F C -1.664 174.139 175.800 0.005 0.000 1.113 126 F CA -0.957 57.041 58.000 -0.002 0.000 0.996 126 F CB 1.191 40.187 39.000 -0.007 0.000 1.286 126 F HN 0.244 nan 8.300 nan 0.000 0.441 127 K N 6.105 126.126 120.400 -0.632 0.000 2.501 127 K HA 0.724 5.046 4.320 0.003 0.000 0.252 127 K C -2.034 174.125 176.600 -0.734 0.000 0.934 127 K CA -0.997 55.043 56.287 -0.411 0.000 0.797 127 K CB 2.475 34.865 32.500 -0.184 0.000 1.270 127 K HN 0.773 nan 8.250 nan 0.000 0.431 128 L N -0.262 120.813 121.223 -0.246 0.000 2.317 128 L HA 0.753 5.095 4.340 0.003 0.000 0.281 128 L C -1.306 175.532 176.870 -0.053 0.000 1.024 128 L CA -0.449 54.325 54.840 -0.109 0.000 0.810 128 L CB 1.514 43.681 42.059 0.179 0.000 1.240 128 L HN 0.904 nan 8.230 nan 0.000 0.427 129 D N 1.667 122.036 120.400 -0.051 0.000 2.857 129 D HA 0.604 5.246 4.640 0.003 0.000 0.227 129 D C -1.426 174.875 176.300 0.002 0.000 1.192 129 D CA -0.616 53.370 54.000 -0.022 0.000 0.857 129 D CB 2.462 43.242 40.800 -0.032 0.000 1.645 129 D HN 0.442 nan 8.370 nan 0.000 0.482 130 V N 1.921 121.844 119.914 0.014 0.000 2.448 130 V HA 0.551 4.673 4.120 0.003 0.000 0.295 130 V C -0.214 175.898 176.094 0.031 0.000 1.025 130 V CA -0.723 61.598 62.300 0.035 0.000 0.859 130 V CB 1.361 33.212 31.823 0.046 0.000 0.988 130 V HN 0.532 nan 8.190 nan 0.000 0.431 131 K N 2.970 123.389 120.400 0.032 0.000 2.443 131 K HA 0.483 4.805 4.320 0.003 0.000 0.252 131 K C -0.751 175.866 176.600 0.029 0.000 0.933 131 K CA -0.852 55.450 56.287 0.026 0.000 0.792 131 K CB 2.802 35.312 32.500 0.016 0.000 1.185 131 K HN 0.589 nan 8.250 nan 0.000 0.425 132 K N 2.344 122.761 120.400 0.028 0.000 2.249 132 K HA 0.352 4.674 4.320 0.003 0.000 0.280 132 K C -1.100 175.513 176.600 0.020 0.000 1.033 132 K CA -0.369 55.934 56.287 0.027 0.000 0.946 132 K CB 0.796 33.313 32.500 0.028 0.000 1.005 132 K HN 0.294 nan 8.250 nan 0.000 0.469 133 V N 2.867 122.793 119.914 0.018 0.000 2.697 133 V HA 0.289 4.411 4.120 0.003 0.000 0.300 133 V C -0.466 175.636 176.094 0.013 0.000 1.115 133 V CA -1.262 61.047 62.300 0.014 0.000 0.912 133 V CB 1.399 33.228 31.823 0.011 0.000 1.024 133 V HN 0.987 nan 8.190 nan 0.000 0.431 134 A N 2.673 125.500 122.820 0.012 0.000 2.498 134 A HA 0.333 4.655 4.320 0.003 0.000 0.239 134 A C 0.204 177.794 177.584 0.009 0.000 1.068 134 A CA 0.220 52.264 52.037 0.011 0.000 0.766 134 A CB 0.087 19.093 19.000 0.010 0.000 1.003 134 A HN 0.856 nan 8.150 nan 0.000 0.497 135 D N 2.432 122.837 120.400 0.009 0.000 2.389 135 D HA 0.206 4.848 4.640 0.003 0.000 0.247 135 D C -1.130 175.174 176.300 0.006 0.000 1.128 135 D CA -1.549 52.455 54.000 0.007 0.000 0.884 135 D CB 1.044 41.848 40.800 0.007 0.000 1.194 135 D HN 0.211 nan 8.370 nan 0.000 0.441 136 P HA -0.162 nan 4.420 nan 0.000 0.217 136 P C 0.248 177.551 177.300 0.005 0.000 1.151 136 P CA 1.248 64.351 63.100 0.004 0.000 0.849 136 P CB 0.214 31.916 31.700 0.003 0.000 0.787 137 E N -0.612 119.591 120.200 0.005 0.000 2.403 137 E HA 0.353 4.705 4.350 0.003 0.000 0.187 137 E C 0.556 177.159 176.600 0.006 0.000 1.073 137 E CA -0.058 56.345 56.400 0.005 0.000 0.888 137 E CB -0.328 29.375 29.700 0.005 0.000 1.035 137 E HN 0.184 nan 8.360 nan 0.000 0.471 138 G N 0.094 108.898 108.800 0.006 0.000 2.721 138 G HA2 0.148 4.110 3.960 0.003 0.000 0.686 138 G HA3 0.148 4.110 3.960 0.003 0.000 0.686 138 G C 0.267 175.172 174.900 0.008 0.000 1.236 138 G CA -0.587 44.517 45.100 0.007 0.000 0.786 138 G HN 0.636 nan 8.290 nan 0.000 0.616 139 G N 0.421 109.227 108.800 0.010 0.000 2.760 139 G HA2 0.273 4.235 3.960 0.003 0.000 0.246 139 G HA3 0.273 4.235 3.960 0.003 0.000 0.246 139 G C -0.273 174.635 174.900 0.013 0.000 1.359 139 G CA 0.559 45.666 45.100 0.012 0.000 0.861 139 G HN 1.481 nan 8.290 nan 0.000 0.541 140 E N -0.099 120.110 120.200 0.015 0.000 2.202 140 E HA 0.619 4.971 4.350 0.003 0.000 0.272 140 E C 0.341 176.951 176.600 0.017 0.000 0.951 140 E CA -0.734 55.676 56.400 0.017 0.000 0.813 140 E CB 1.350 31.062 29.700 0.021 0.000 1.151 140 E HN 0.521 nan 8.360 nan 0.000 0.398 141 R N 0.940 121.450 120.500 0.017 0.000 2.514 141 R HA 0.598 4.940 4.340 0.003 0.000 0.301 141 R C -1.014 175.300 176.300 0.023 0.000 0.962 141 R CA -0.888 55.222 56.100 0.016 0.000 0.882 141 R CB 1.796 32.102 30.300 0.011 0.000 1.143 141 R HN 0.463 nan 8.270 nan 0.000 0.452 142 A N 3.188 126.024 122.820 0.027 0.000 2.260 142 A HA 0.380 4.702 4.320 0.003 0.000 0.312 142 A C -0.185 177.421 177.584 0.037 0.000 1.321 142 A CA -0.578 51.484 52.037 0.042 0.000 0.928 142 A CB 0.688 19.724 19.000 0.060 0.000 1.158 142 A HN 0.443 nan 8.150 nan 0.000 0.542 143 V N 4.838 124.772 119.914 0.034 0.000 2.364 143 V HA 0.328 4.450 4.120 0.003 0.000 0.272 143 V C -0.167 175.952 176.094 0.041 0.000 1.036 143 V CA 0.039 62.355 62.300 0.027 0.000 0.880 143 V CB 0.597 32.428 31.823 0.014 0.000 0.991 143 V HN 0.713 nan 8.190 nan 0.000 0.460 144 I N 4.098 124.702 120.570 0.056 0.000 2.406 144 I HA 0.465 4.637 4.170 0.003 0.000 0.290 144 I C 0.133 176.276 176.117 0.043 0.000 0.999 144 I CA -0.057 61.288 61.300 0.075 0.000 1.124 144 I CB 2.114 40.214 38.000 0.167 0.000 1.289 144 I HN 0.482 nan 8.210 nan 0.000 0.441 145 T N 7.105 121.665 114.554 0.011 0.000 2.792 145 T HA 0.582 4.934 4.350 0.003 0.000 0.280 145 T C -0.303 174.360 174.700 -0.061 0.000 0.990 145 T CA -0.505 61.582 62.100 -0.023 0.000 0.960 145 T CB 0.939 69.781 68.868 -0.043 0.000 0.939 145 T HN 0.266 nan 8.240 nan 0.000 0.439 146 L N 3.478 124.669 121.223 -0.054 0.000 2.280 146 L HA 0.524 4.866 4.340 0.003 0.000 0.287 146 L C -0.156 176.601 176.870 -0.189 0.000 1.023 146 L CA -0.786 53.987 54.840 -0.112 0.000 0.819 146 L CB 0.949 43.067 42.059 0.097 0.000 1.212 146 L HN 0.515 nan 8.230 nan 0.000 0.420 147 D N 2.885 123.032 120.400 -0.421 0.000 2.425 147 D HA 0.618 5.260 4.640 0.003 0.000 0.240 147 D C -0.478 175.640 176.300 -0.303 0.000 1.080 147 D CA -0.096 53.738 54.000 -0.277 0.000 0.836 147 D CB 2.195 42.861 40.800 -0.223 0.000 1.125 147 D HN 0.640 nan 8.370 nan 0.000 0.525 148 G N 2.098 110.847 108.800 -0.085 0.000 2.659 148 G HA2 0.414 4.376 3.960 0.003 0.000 0.296 148 G HA3 0.414 4.376 3.960 0.003 0.000 0.296 148 G C -0.875 174.043 174.900 0.029 0.000 1.369 148 G CA -0.782 44.340 45.100 0.037 0.000 0.937 148 G HN 0.327 nan 8.290 nan 0.000 0.485 149 K N 0.058 120.488 120.400 0.050 0.000 2.326 149 K HA 0.341 4.663 4.320 0.003 0.000 0.275 149 K C -0.801 175.822 176.600 0.038 0.000 1.018 149 K CA -0.510 55.806 56.287 0.048 0.000 0.962 149 K CB 0.426 32.948 32.500 0.036 0.000 0.953 149 K HN 0.456 nan 8.250 nan 0.000 0.475 150 Y N 5.237 125.487 120.300 -0.084 0.000 2.336 150 Y HA 0.344 4.896 4.550 0.003 0.000 0.335 150 Y C -1.185 174.697 175.900 -0.029 0.000 1.046 150 Y CA -0.681 57.337 58.100 -0.137 0.000 1.198 150 Y CB 0.433 38.806 38.460 -0.144 0.000 1.182 150 Y HN 0.423 nan 8.280 nan 0.000 0.502 151 L N 10.087 130.983 121.223 -0.545 0.000 2.318 151 L HA 0.423 4.765 4.340 0.003 0.000 0.277 151 L C -2.317 174.116 176.870 -0.728 0.000 1.008 151 L CA -2.167 52.355 54.840 -0.529 0.000 0.846 151 L CB 1.560 43.488 42.059 -0.219 0.000 1.220 151 L HN 0.546 nan 8.230 nan 0.000 0.423 152 P HA 0.103 nan 4.420 nan 0.000 0.272 152 P C -0.517 176.707 177.300 -0.127 0.000 1.223 152 P CA -0.183 62.662 63.100 -0.425 0.000 0.784 152 P CB 1.030 32.614 31.700 -0.194 0.000 0.923 153 T N 3.106 117.661 114.554 0.002 0.000 2.756 153 T HA 0.339 4.691 4.350 0.003 0.000 0.290 153 T C -0.002 174.738 174.700 0.067 0.000 0.985 153 T CA -0.435 61.690 62.100 0.040 0.000 0.955 153 T CB 0.493 69.397 68.868 0.060 0.000 0.930 153 T HN 0.267 nan 8.240 nan 0.000 0.451 154 K N 3.001 123.449 120.400 0.081 0.000 2.328 154 K HA 0.598 4.920 4.320 0.003 0.000 0.246 154 K C -2.450 174.229 176.600 0.131 0.000 0.955 154 K CA -2.049 54.291 56.287 0.089 0.000 0.817 154 K CB 0.932 33.478 32.500 0.077 0.000 1.208 154 K HN 0.305 nan 8.250 nan 0.000 0.432 155 P HA -0.004 nan 4.420 nan 0.000 0.266 155 P C -1.055 176.321 177.300 0.126 0.000 1.193 155 P CA 0.073 63.186 63.100 0.023 0.000 0.770 155 P CB 0.193 31.875 31.700 -0.030 0.000 0.836 156 F N 0.000 119.950 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574