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 1tx9_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTEQSVRFQT ALASIKLIQA SAVLDLTEDD FDFLTSNKVW IATDRSRARR DATA SEQUENCE CVEACVYGTL DFVGYPRFPA PVEFIAAVIA YYVHPVNIQT ACLIMEGAEF DATA SEQUENCE TENIINGVER PVKAAELFAF TLRVRAGNTD VLTDAEENVR Q 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.075 176.094 -0.032 0.000 1.182 4 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 4 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 5 T N 0.618 115.155 114.554 -0.028 0.000 3.098 5 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 5 T C 1.530 176.216 174.700 -0.023 0.000 1.145 5 T CA 1.896 63.983 62.100 -0.021 0.000 1.092 5 T CB -0.045 68.813 68.868 -0.018 0.000 0.908 5 T HN 0.551 nan 8.240 nan 0.000 0.526 6 E N 0.172 120.349 120.200 -0.038 0.000 2.110 6 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 6 E C 2.193 178.753 176.600 -0.067 0.000 0.950 6 E CA 0.296 56.661 56.400 -0.059 0.000 0.840 6 E CB -0.446 29.206 29.700 -0.081 0.000 0.809 6 E HN 0.297 nan 8.360 nan 0.000 0.465 7 Q N 1.162 120.926 119.800 -0.061 0.000 2.439 7 Q HA -0.071 4.269 4.340 -0.000 0.000 0.211 7 Q C 2.090 178.122 176.000 0.053 0.000 0.978 7 Q CA 1.121 56.906 55.803 -0.030 0.000 0.897 7 Q CB -0.123 28.607 28.738 -0.013 0.000 0.956 7 Q HN 0.278 nan 8.270 nan 0.000 0.483 8 S N -0.969 114.747 115.700 0.027 0.000 2.371 8 S HA -0.088 4.382 4.470 -0.000 0.000 0.221 8 S C 2.012 176.690 174.600 0.131 0.000 1.036 8 S CA 1.073 59.304 58.200 0.053 0.000 0.965 8 S CB -0.845 62.359 63.200 0.005 0.000 0.845 8 S HN 0.208 nan 8.310 nan 0.000 0.475 9 V N 0.350 120.311 119.914 0.079 0.000 2.626 9 V HA 0.009 4.129 4.120 -0.000 0.000 0.252 9 V C 2.642 178.809 176.094 0.122 0.000 1.067 9 V CA 0.987 63.339 62.300 0.087 0.000 1.081 9 V CB -0.993 30.852 31.823 0.037 0.000 0.686 9 V HN 0.240 nan 8.190 nan 0.000 0.468 10 R N -0.019 120.548 120.500 0.112 0.000 2.070 10 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 10 R C 2.165 178.691 176.300 0.376 0.000 1.138 10 R CA 2.003 58.192 56.100 0.148 0.000 0.936 10 R CB -1.226 29.044 30.300 -0.049 0.000 0.839 10 R HN 0.599 nan 8.270 nan 0.000 0.429 11 F N 2.335 122.450 119.950 0.276 0.000 2.065 11 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 11 F C 2.815 178.688 175.800 0.122 0.000 1.112 11 F CA 2.206 60.336 58.000 0.215 0.000 1.212 11 F CB -0.428 38.646 39.000 0.123 0.000 0.975 11 F HN 0.117 nan 8.300 nan 0.000 0.476 12 Q N -0.566 119.425 119.800 0.318 0.000 2.133 12 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 12 Q C 1.974 178.008 176.000 0.056 0.000 0.991 12 Q CA 2.607 58.507 55.803 0.163 0.000 0.867 12 Q CB -0.342 28.491 28.738 0.159 0.000 0.911 12 Q HN 0.467 nan 8.270 nan 0.000 0.417 13 T N 0.225 114.837 114.554 0.097 0.000 2.821 13 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 13 T C 1.715 176.457 174.700 0.070 0.000 1.046 13 T CA 1.057 63.213 62.100 0.093 0.000 1.139 13 T CB -0.290 68.660 68.868 0.138 0.000 0.871 13 T HN 0.473 nan 8.240 nan 0.000 0.454 14 A N 1.538 124.389 122.820 0.051 0.000 1.898 14 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 14 A C 2.275 179.736 177.584 -0.206 0.000 1.181 14 A CA 0.929 52.939 52.037 -0.044 0.000 0.620 14 A CB -0.705 18.237 19.000 -0.097 0.000 0.819 14 A HN 0.334 nan 8.150 nan 0.000 0.442 15 L N -0.525 120.499 121.223 -0.332 0.000 1.994 15 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 15 L C 3.009 179.786 176.870 -0.156 0.000 1.071 15 L CA 2.029 56.675 54.840 -0.324 0.000 0.745 15 L CB -1.500 40.355 42.059 -0.341 0.000 0.892 15 L HN 0.463 nan 8.230 nan 0.000 0.431 16 A N -1.145 121.628 122.820 -0.079 0.000 2.131 16 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 16 A C 2.474 180.054 177.584 -0.007 0.000 1.158 16 A CA 1.814 53.835 52.037 -0.026 0.000 0.665 16 A CB -0.332 18.675 19.000 0.011 0.000 0.795 16 A HN 0.480 nan 8.150 nan 0.000 0.460 17 S N -0.343 115.353 115.700 -0.007 0.000 2.371 17 S HA 0.000 4.470 4.470 -0.000 0.000 0.221 17 S C 1.797 176.351 174.600 -0.076 0.000 1.036 17 S CA 0.708 58.947 58.200 0.065 0.000 0.965 17 S CB -0.272 63.003 63.200 0.125 0.000 0.845 17 S HN 0.484 nan 8.310 nan 0.000 0.475 18 I N 2.281 122.727 120.570 -0.207 0.000 2.113 18 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 18 I C 2.407 178.344 176.117 -0.300 0.000 1.057 18 I CA 1.562 62.653 61.300 -0.349 0.000 1.314 18 I CB -1.038 36.769 38.000 -0.321 0.000 1.022 18 I HN 0.230 nan 8.210 nan 0.000 0.408 19 K N 0.288 120.583 120.400 -0.174 0.000 2.113 19 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 19 K C 2.033 178.584 176.600 -0.082 0.000 1.047 19 K CA 0.967 57.183 56.287 -0.118 0.000 0.928 19 K CB -0.827 31.633 32.500 -0.067 0.000 0.716 19 K HN 0.274 nan 8.250 nan 0.000 0.446 20 L N 1.228 122.434 121.223 -0.028 0.000 2.017 20 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 20 L C 2.149 179.039 176.870 0.034 0.000 1.073 20 L CA 1.545 56.412 54.840 0.045 0.000 0.745 20 L CB -0.735 41.420 42.059 0.161 0.000 0.894 20 L HN 0.123 nan 8.230 nan 0.000 0.432 21 I N -0.471 120.075 120.570 -0.041 0.000 2.142 21 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 21 I C 2.660 178.688 176.117 -0.148 0.000 1.078 21 I CA 1.133 62.368 61.300 -0.108 0.000 1.343 21 I CB -0.387 37.393 38.000 -0.366 0.000 1.046 21 I HN 0.368 nan 8.210 nan 0.000 0.405 22 Q N 0.720 120.349 119.800 -0.285 0.000 2.077 22 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 22 Q C 2.486 178.456 176.000 -0.050 0.000 0.989 22 Q CA 2.013 57.710 55.803 -0.177 0.000 0.853 22 Q CB -0.329 28.296 28.738 -0.189 0.000 0.907 22 Q HN 0.601 nan 8.270 nan 0.000 0.418 23 A N 1.138 123.931 122.820 -0.045 0.000 1.892 23 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 23 A C 1.476 179.058 177.584 -0.003 0.000 1.188 23 A CA 1.615 53.642 52.037 -0.017 0.000 0.631 23 A CB -0.391 18.601 19.000 -0.012 0.000 0.822 23 A HN 0.403 nan 8.150 nan 0.000 0.447 24 S N -1.140 114.566 115.700 0.010 0.000 2.474 24 S HA 0.644 5.114 4.470 -0.000 0.000 0.320 24 S C 0.182 174.799 174.600 0.028 0.000 1.067 24 S CA -0.016 58.190 58.200 0.011 0.000 1.127 24 S CB 1.221 64.433 63.200 0.019 0.000 0.971 24 S HN 0.915 nan 8.310 nan 0.000 0.472 25 A N 3.595 126.422 122.820 0.011 0.000 2.359 25 A HA 0.413 4.732 4.320 -0.000 0.000 0.240 25 A C 0.523 178.091 177.584 -0.026 0.000 1.306 25 A CA -0.384 51.675 52.037 0.038 0.000 0.898 25 A CB -0.429 18.585 19.000 0.024 0.000 0.956 25 A HN 0.777 nan 8.150 nan 0.000 0.497 26 V N 1.297 121.168 119.914 -0.072 0.000 2.446 26 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 26 V C 0.101 176.129 176.094 -0.110 0.000 1.030 26 V CA 0.756 62.937 62.300 -0.198 0.000 1.033 26 V CB 0.021 31.692 31.823 -0.253 0.000 0.993 26 V HN 0.457 nan 8.190 nan 0.000 0.477 27 L N 3.762 124.905 121.223 -0.134 0.000 2.393 27 L HA 0.548 4.888 4.340 -0.000 0.000 0.260 27 L C -0.396 176.497 176.870 0.038 0.000 1.002 27 L CA -0.687 54.140 54.840 -0.021 0.000 0.818 27 L CB 2.491 44.543 42.059 -0.013 0.000 1.369 27 L HN 0.423 nan 8.230 nan 0.000 0.412 28 D N 2.963 123.438 120.400 0.124 0.000 2.970 28 D HA 0.487 5.127 4.640 -0.000 0.000 0.282 28 D C -1.227 175.147 176.300 0.125 0.000 1.291 28 D CA 0.031 54.148 54.000 0.194 0.000 0.967 28 D CB -0.141 40.787 40.800 0.214 0.000 1.017 28 D HN 0.268 nan 8.370 nan 0.000 0.512 29 L N 0.347 121.634 121.223 0.106 0.000 2.455 29 L HA 0.345 4.685 4.340 -0.000 0.000 0.264 29 L C 0.555 177.485 176.870 0.101 0.000 0.968 29 L CA -1.084 53.819 54.840 0.106 0.000 0.827 29 L CB 2.011 44.151 42.059 0.136 0.000 1.317 29 L HN -0.090 nan 8.230 nan 0.000 0.407 30 T N -1.287 113.323 114.554 0.094 0.000 2.856 30 T HA 0.016 4.366 4.350 -0.000 0.000 0.306 30 T C 1.066 175.832 174.700 0.110 0.000 1.062 30 T CA 0.303 62.452 62.100 0.081 0.000 1.083 30 T CB 1.010 69.916 68.868 0.064 0.000 0.984 30 T HN 0.862 nan 8.240 nan 0.000 0.542 31 E N 0.892 121.142 120.200 0.085 0.000 2.118 31 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 31 E C 1.586 178.295 176.600 0.182 0.000 0.992 31 E CA 1.686 58.154 56.400 0.115 0.000 0.804 31 E CB -0.152 29.587 29.700 0.065 0.000 0.741 31 E HN 0.831 nan 8.360 nan 0.000 0.458 32 D N 0.767 121.245 120.400 0.130 0.000 2.087 32 D HA -0.215 4.425 4.640 -0.000 0.000 0.192 32 D C 1.449 177.852 176.300 0.172 0.000 0.993 32 D CA 1.620 55.695 54.000 0.126 0.000 0.828 32 D CB -0.355 40.489 40.800 0.073 0.000 0.968 32 D HN 0.145 nan 8.370 nan 0.000 0.448 33 D N -0.589 119.907 120.400 0.160 0.000 2.133 33 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 33 D C 1.893 178.347 176.300 0.258 0.000 0.997 33 D CA 0.587 54.706 54.000 0.198 0.000 0.840 33 D CB -0.708 40.177 40.800 0.142 0.000 0.947 33 D HN 0.287 nan 8.370 nan 0.000 0.452 34 F N 1.916 121.917 119.950 0.086 0.000 2.102 34 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 34 F C 1.866 177.717 175.800 0.086 0.000 1.105 34 F CA 1.425 59.459 58.000 0.057 0.000 1.239 34 F CB -0.085 38.936 39.000 0.035 0.000 0.991 34 F HN -0.159 nan 8.300 nan 0.000 0.474 35 D N -0.070 120.446 120.400 0.193 0.000 2.123 35 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 35 D C 2.132 178.480 176.300 0.079 0.000 0.992 35 D CA 1.624 55.684 54.000 0.101 0.000 0.833 35 D CB -0.873 40.020 40.800 0.155 0.000 0.954 35 D HN 0.383 nan 8.370 nan 0.000 0.455 36 F N 1.810 121.774 119.950 0.022 0.000 2.075 36 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 36 F C 2.205 178.100 175.800 0.160 0.000 1.113 36 F CA 1.043 59.083 58.000 0.067 0.000 1.218 36 F CB -0.705 38.302 39.000 0.011 0.000 0.984 36 F HN -0.074 nan 8.300 nan 0.000 0.472 37 L N 0.184 121.233 121.223 -0.290 0.000 2.131 37 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 37 L C 1.837 178.612 176.870 -0.157 0.000 1.092 37 L CA 2.117 56.784 54.840 -0.288 0.000 0.759 37 L CB -0.678 41.258 42.059 -0.204 0.000 0.903 37 L HN 0.454 nan 8.230 nan 0.000 0.435 38 T N -3.529 110.844 114.554 -0.302 0.000 3.069 38 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 38 T C 0.936 175.545 174.700 -0.151 0.000 1.053 38 T CA 0.294 62.233 62.100 -0.269 0.000 0.964 38 T CB -0.167 68.420 68.868 -0.467 0.000 1.005 38 T HN 0.326 nan 8.240 nan 0.000 0.532 39 S N 2.614 118.240 115.700 -0.125 0.000 2.580 39 S HA 0.066 4.535 4.470 -0.000 0.000 0.266 39 S C 1.121 175.602 174.600 -0.198 0.000 1.354 39 S CA 0.045 58.190 58.200 -0.091 0.000 1.008 39 S CB 0.183 63.374 63.200 -0.015 0.000 0.898 39 S HN 0.649 nan 8.310 nan 0.000 0.555 40 N N 1.183 119.737 118.700 -0.243 0.000 2.270 40 N HA 0.134 4.874 4.740 -0.000 0.000 0.198 40 N C -0.165 175.076 175.510 -0.447 0.000 1.117 40 N CA -0.318 52.379 53.050 -0.589 0.000 0.845 40 N CB 0.216 38.468 38.487 -0.391 0.000 0.980 40 N HN 0.279 nan 8.380 nan 0.000 0.486 41 K N 2.087 122.338 120.400 -0.248 0.000 2.201 41 K HA 0.152 4.472 4.320 -0.000 0.000 0.278 41 K C -0.020 176.482 176.600 -0.164 0.000 1.027 41 K CA -0.546 55.658 56.287 -0.139 0.000 0.909 41 K CB 1.249 33.745 32.500 -0.007 0.000 1.062 41 K HN 0.092 nan 8.250 nan 0.000 0.465 42 V N 1.674 121.504 119.914 -0.140 0.000 3.032 42 V HA 0.071 4.191 4.120 -0.000 0.000 0.307 42 V C -0.055 176.091 176.094 0.087 0.000 1.097 42 V CA -0.427 61.793 62.300 -0.132 0.000 1.191 42 V CB 0.041 31.826 31.823 -0.064 0.000 0.964 42 V HN 0.551 nan 8.190 nan 0.000 0.494 43 W N 3.520 124.816 121.300 -0.007 0.000 2.311 43 W HA 0.536 5.196 4.660 -0.000 0.000 0.317 43 W C 0.044 176.592 176.519 0.048 0.000 1.065 43 W CA -1.728 55.657 57.345 0.066 0.000 1.364 43 W CB 0.163 29.651 29.460 0.046 0.000 1.233 43 W HN 0.433 nan 8.180 nan 0.000 0.409 44 I N 2.619 123.351 120.570 0.270 0.000 3.194 44 I HA -0.059 4.111 4.170 -0.000 0.000 0.283 44 I C 1.756 177.949 176.117 0.127 0.000 1.199 44 I CA 0.127 61.514 61.300 0.145 0.000 1.328 44 I CB -0.216 37.842 38.000 0.097 0.000 1.404 44 I HN 0.533 nan 8.210 nan 0.000 0.618 45 A N 2.241 125.107 122.820 0.076 0.000 2.121 45 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 45 A C 1.962 179.566 177.584 0.034 0.000 1.154 45 A CA 1.824 53.894 52.037 0.054 0.000 0.679 45 A CB -0.839 18.182 19.000 0.035 0.000 0.795 45 A HN 0.887 nan 8.150 nan 0.000 0.458 46 T N -3.155 111.414 114.554 0.025 0.000 3.009 46 T HA -0.041 4.309 4.350 -0.000 0.000 0.258 46 T C 0.989 175.673 174.700 -0.027 0.000 1.063 46 T CA 1.077 63.174 62.100 -0.004 0.000 1.139 46 T CB -0.342 68.518 68.868 -0.013 0.000 0.890 46 T HN 0.260 nan 8.240 nan 0.000 0.471 47 D N 1.227 121.623 120.400 -0.007 0.000 2.392 47 D HA 0.028 4.668 4.640 -0.000 0.000 0.228 47 D C 2.001 178.262 176.300 -0.066 0.000 1.003 47 D CA 0.266 54.231 54.000 -0.059 0.000 0.917 47 D CB -0.325 40.513 40.800 0.065 0.000 0.890 47 D HN 0.372 nan 8.370 nan 0.000 0.532 48 R N 0.921 121.407 120.500 -0.023 0.000 2.096 48 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 48 R C 1.852 178.110 176.300 -0.070 0.000 1.139 48 R CA 1.830 57.913 56.100 -0.029 0.000 0.952 48 R CB -0.654 29.648 30.300 0.003 0.000 0.854 48 R HN -0.042 nan 8.270 nan 0.000 0.436 49 S N 0.592 116.250 115.700 -0.070 0.000 2.359 49 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 49 S C 1.923 176.460 174.600 -0.105 0.000 1.039 49 S CA 1.316 59.472 58.200 -0.074 0.000 1.042 49 S CB -0.401 62.757 63.200 -0.070 0.000 0.915 49 S HN 0.298 nan 8.310 nan 0.000 0.439 50 R N 1.179 121.579 120.500 -0.168 0.000 2.080 50 R HA -0.063 4.277 4.340 -0.000 0.000 0.236 50 R C 2.601 178.835 176.300 -0.111 0.000 1.137 50 R CA 1.564 57.530 56.100 -0.223 0.000 0.943 50 R CB -1.014 28.966 30.300 -0.533 0.000 0.846 50 R HN 0.438 nan 8.270 nan 0.000 0.431 51 A N 1.002 123.736 122.820 -0.143 0.000 1.883 51 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 51 A C 2.207 179.642 177.584 -0.249 0.000 1.186 51 A CA 1.946 53.744 52.037 -0.397 0.000 0.624 51 A CB -0.533 17.955 19.000 -0.853 0.000 0.822 51 A HN 0.309 nan 8.150 nan 0.000 0.444 52 R N -0.209 120.209 120.500 -0.138 0.000 2.096 52 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 52 R C 2.379 178.659 176.300 -0.034 0.000 1.139 52 R CA 2.097 58.161 56.100 -0.059 0.000 0.952 52 R CB -0.473 29.812 30.300 -0.025 0.000 0.854 52 R HN 0.516 nan 8.270 nan 0.000 0.436 53 R N -0.250 120.229 120.500 -0.034 0.000 2.081 53 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 53 R C 2.019 178.315 176.300 -0.006 0.000 1.131 53 R CA 1.919 58.017 56.100 -0.004 0.000 0.960 53 R CB -0.561 29.733 30.300 -0.011 0.000 0.856 53 R HN 0.409 nan 8.270 nan 0.000 0.436 54 C N -0.279 119.001 119.300 -0.032 0.000 2.462 54 C HA -0.028 4.432 4.460 -0.000 0.000 0.278 54 C C 2.723 177.664 174.990 -0.082 0.000 1.253 54 C CA 0.456 59.448 59.018 -0.043 0.000 1.713 54 C CB -0.714 27.002 27.740 -0.039 0.000 2.049 54 C HN 0.310 nan 8.230 nan 0.000 0.477 55 V N 1.157 121.017 119.914 -0.090 0.000 2.407 55 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 55 V C 2.335 178.376 176.094 -0.089 0.000 1.055 55 V CA 1.935 64.202 62.300 -0.055 0.000 1.049 55 V CB -0.801 31.021 31.823 -0.001 0.000 0.662 55 V HN 0.624 nan 8.190 nan 0.000 0.455 56 E N 0.474 120.633 120.200 -0.069 0.000 2.107 56 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 56 E C 2.283 178.835 176.600 -0.079 0.000 0.982 56 E CA 1.101 57.437 56.400 -0.106 0.000 0.809 56 E CB -0.294 29.474 29.700 0.114 0.000 0.756 56 E HN 0.590 nan 8.360 nan 0.000 0.459 57 A N 0.469 123.285 122.820 -0.006 0.000 2.125 57 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 57 A C 2.159 179.728 177.584 -0.024 0.000 1.156 57 A CA 0.792 52.846 52.037 0.029 0.000 0.671 57 A CB -0.483 18.537 19.000 0.032 0.000 0.794 57 A HN 0.313 nan 8.150 nan 0.000 0.459 58 C N -2.146 117.094 119.300 -0.100 0.000 2.551 58 C HA 0.134 4.594 4.460 -0.000 0.000 0.277 58 C C 2.576 177.560 174.990 -0.009 0.000 1.349 58 C CA 0.587 59.545 59.018 -0.100 0.000 1.750 58 C CB -0.621 26.989 27.740 -0.217 0.000 2.058 58 C HN 0.455 nan 8.230 nan 0.000 0.518 59 V N -0.503 119.323 119.914 -0.146 0.000 2.300 59 V HA -0.086 4.034 4.120 -0.000 0.000 0.241 59 V C 1.101 177.124 176.094 -0.117 0.000 1.034 59 V CA 1.404 63.597 62.300 -0.179 0.000 1.021 59 V CB -0.734 30.764 31.823 -0.541 0.000 0.662 59 V HN 0.458 nan 8.190 nan 0.000 0.458 60 Y N 2.006 122.344 120.300 0.063 0.000 2.871 60 Y HA 0.471 5.021 4.550 -0.000 0.000 0.378 60 Y C 1.758 177.687 175.900 0.047 0.000 1.069 60 Y CA -0.517 57.577 58.100 -0.010 0.000 1.662 60 Y CB -1.563 36.873 38.460 -0.039 0.000 1.561 60 Y HN 0.210 nan 8.280 nan 0.000 0.483 61 G N 0.642 109.534 108.800 0.155 0.000 4.023 61 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.346 61 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.346 61 G C 1.761 176.750 174.900 0.149 0.000 0.853 61 G CA 1.816 47.002 45.100 0.144 0.000 0.712 61 G HN 0.384 nan 8.290 nan 0.000 1.461 62 T N 0.333 114.958 114.554 0.117 0.000 2.869 62 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 62 T C 2.526 177.326 174.700 0.167 0.000 1.082 62 T CA 1.499 63.681 62.100 0.136 0.000 1.123 62 T CB -0.307 68.601 68.868 0.066 0.000 0.856 62 T HN 0.309 nan 8.240 nan 0.000 0.499 63 L N 0.217 121.521 121.223 0.134 0.000 2.127 63 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 63 L C 2.110 179.111 176.870 0.217 0.000 1.089 63 L CA 1.483 56.410 54.840 0.147 0.000 0.757 63 L CB -0.216 41.935 42.059 0.153 0.000 0.899 63 L HN 0.222 nan 8.230 nan 0.000 0.434 64 D N -1.642 118.893 120.400 0.225 0.000 2.338 64 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 64 D C 1.677 178.109 176.300 0.219 0.000 0.997 64 D CA 0.292 54.414 54.000 0.203 0.000 0.880 64 D CB 0.090 41.006 40.800 0.193 0.000 0.980 64 D HN 0.106 nan 8.370 nan 0.000 0.509 65 F N 1.461 121.470 119.950 0.099 0.000 2.126 65 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 65 F C 0.929 176.790 175.800 0.102 0.000 1.096 65 F CA 0.951 59.001 58.000 0.083 0.000 1.255 65 F CB -0.198 38.844 39.000 0.070 0.000 0.997 65 F HN -0.277 nan 8.300 nan 0.000 0.479 66 V N -0.525 119.462 119.914 0.122 0.000 3.553 66 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 66 V C 1.572 177.754 176.094 0.147 0.000 1.111 66 V CA -0.191 62.158 62.300 0.082 0.000 0.950 66 V CB 0.182 32.241 31.823 0.394 0.000 1.243 66 V HN 0.254 nan 8.190 nan 0.000 0.443 67 G N -1.945 106.924 108.800 0.115 0.000 2.629 67 G HA2 0.112 4.071 3.960 -0.000 0.000 0.213 67 G HA3 0.112 4.071 3.960 -0.000 0.000 0.213 67 G C -0.353 174.650 174.900 0.173 0.000 1.425 67 G CA 0.379 45.499 45.100 0.032 0.000 0.929 67 G HN 0.632 nan 8.290 nan 0.000 0.527 68 Y N 0.386 120.699 120.300 0.022 0.000 2.520 68 Y HA -0.144 4.406 4.550 -0.000 0.000 0.058 68 Y C -1.868 174.054 175.900 0.037 0.000 1.712 68 Y CA -0.110 58.014 58.100 0.040 0.000 1.409 68 Y CB -1.458 37.045 38.460 0.072 0.000 2.055 68 Y HN 0.253 nan 8.280 nan 0.000 0.256 69 P HA 0.228 nan 4.420 nan 0.000 0.272 69 P C -0.296 177.064 177.300 0.100 0.000 1.254 69 P CA -0.238 62.920 63.100 0.097 0.000 0.795 69 P CB 0.601 32.350 31.700 0.082 0.000 1.022 70 R N 0.195 120.680 120.500 -0.025 0.000 2.720 70 R HA 0.709 5.049 4.340 -0.000 0.000 0.272 70 R C -0.707 175.561 176.300 -0.054 0.000 0.991 70 R CA -0.541 55.437 56.100 -0.204 0.000 1.010 70 R CB 0.888 30.819 30.300 -0.616 0.000 1.141 70 R HN 0.519 nan 8.270 nan 0.000 0.494 71 F N -1.226 118.632 119.950 -0.154 0.000 2.596 71 F HA 0.488 5.015 4.527 -0.000 0.000 0.311 71 F C -2.739 173.084 175.800 0.038 0.000 1.116 71 F CA -2.960 55.010 58.000 -0.050 0.000 0.957 71 F CB 0.588 39.583 39.000 -0.008 0.000 1.250 71 F HN 0.308 nan 8.300 nan 0.000 0.444 72 P HA 0.189 nan 4.420 nan 0.000 0.259 72 P C -0.672 176.692 177.300 0.106 0.000 1.155 72 P CA 0.555 63.736 63.100 0.135 0.000 0.759 72 P CB 0.344 32.139 31.700 0.157 0.000 0.753 73 A N 5.297 128.173 122.820 0.093 0.000 2.320 73 A HA 0.697 5.017 4.320 -0.000 0.000 0.334 73 A C -2.477 175.173 177.584 0.109 0.000 1.147 73 A CA -1.732 50.344 52.037 0.064 0.000 0.820 73 A CB 0.358 19.404 19.000 0.078 0.000 1.218 73 A HN 0.335 nan 8.150 nan 0.000 0.482 74 P HA 0.267 nan 4.420 nan 0.000 0.275 74 P C 0.965 178.342 177.300 0.128 0.000 1.228 74 P CA -0.449 62.728 63.100 0.127 0.000 0.786 74 P CB 0.906 32.698 31.700 0.154 0.000 0.927 75 V N 2.299 122.215 119.914 0.004 0.000 2.287 75 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 75 V C 1.937 178.128 176.094 0.163 0.000 1.053 75 V CA 2.032 64.285 62.300 -0.078 0.000 1.027 75 V CB -1.172 30.273 31.823 -0.631 0.000 0.646 75 V HN 0.616 nan 8.190 nan 0.000 0.447 76 E N -0.468 119.907 120.200 0.292 0.000 2.147 76 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 76 E C 1.859 178.615 176.600 0.259 0.000 1.005 76 E CA 1.875 58.520 56.400 0.408 0.000 0.810 76 E CB -0.374 29.539 29.700 0.356 0.000 0.736 76 E HN 0.661 nan 8.360 nan 0.000 0.460 77 F N -0.155 119.847 119.950 0.086 0.000 2.367 77 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 77 F C 1.654 177.458 175.800 0.006 0.000 1.094 77 F CA 0.682 58.697 58.000 0.026 0.000 1.409 77 F CB 0.191 39.200 39.000 0.016 0.000 1.064 77 F HN -0.060 nan 8.300 nan 0.000 0.528 78 I N -0.300 120.294 120.570 0.040 0.000 2.235 78 I HA -0.148 4.022 4.170 -0.000 0.000 0.241 78 I C 2.652 178.732 176.117 -0.063 0.000 1.085 78 I CA 1.071 62.343 61.300 -0.046 0.000 1.378 78 I CB -0.865 37.145 38.000 0.018 0.000 1.076 78 I HN 0.087 nan 8.210 nan 0.000 0.415 79 A N 0.810 123.643 122.820 0.023 0.000 1.986 79 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 79 A C 2.484 179.994 177.584 -0.123 0.000 1.171 79 A CA 2.041 54.080 52.037 0.003 0.000 0.640 79 A CB -0.859 18.213 19.000 0.121 0.000 0.811 79 A HN 0.447 nan 8.150 nan 0.000 0.451 80 A N -0.686 122.031 122.820 -0.172 0.000 1.898 80 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 80 A C 2.229 179.655 177.584 -0.263 0.000 1.181 80 A CA 1.634 53.515 52.037 -0.261 0.000 0.620 80 A CB -0.883 17.927 19.000 -0.316 0.000 0.819 80 A HN 0.370 nan 8.150 nan 0.000 0.442 81 V N 0.885 120.619 119.914 -0.300 0.000 2.255 81 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 81 V C 2.477 178.591 176.094 0.035 0.000 1.051 81 V CA 1.932 64.146 62.300 -0.143 0.000 1.018 81 V CB -0.685 31.058 31.823 -0.134 0.000 0.641 81 V HN 0.526 nan 8.190 nan 0.000 0.445 82 I N 0.728 121.303 120.570 0.008 0.000 2.163 82 I HA -0.235 3.934 4.170 -0.000 0.000 0.243 82 I C 2.753 178.871 176.117 0.001 0.000 1.085 82 I CA 2.030 63.357 61.300 0.045 0.000 1.347 82 I CB -1.750 36.275 38.000 0.042 0.000 1.044 82 I HN 0.330 nan 8.210 nan 0.000 0.408 83 A N -0.095 122.694 122.820 -0.052 0.000 1.978 83 A HA -0.269 4.050 4.320 -0.000 0.000 0.220 83 A C 2.334 179.881 177.584 -0.061 0.000 1.170 83 A CA 1.614 53.603 52.037 -0.080 0.000 0.636 83 A CB -0.887 18.035 19.000 -0.130 0.000 0.810 83 A HN 0.474 nan 8.150 nan 0.000 0.448 84 Y N -1.383 118.775 120.300 -0.236 0.000 2.163 84 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 84 Y C 2.211 177.931 175.900 -0.299 0.000 1.112 84 Y CA 1.520 59.419 58.100 -0.335 0.000 1.104 84 Y CB -0.547 37.592 38.460 -0.536 0.000 1.016 84 Y HN 0.323 nan 8.280 nan 0.000 0.497 85 Y N -0.319 119.941 120.300 -0.066 0.000 2.153 85 Y HA 0.019 4.569 4.550 -0.000 0.000 0.289 85 Y C 1.231 177.026 175.900 -0.174 0.000 1.119 85 Y CA 0.631 58.632 58.100 -0.164 0.000 1.116 85 Y CB -1.199 37.231 38.460 -0.050 0.000 1.004 85 Y HN -0.300 nan 8.280 nan 0.000 0.501 86 V N 2.157 122.116 119.914 0.075 0.000 2.788 86 V HA -0.115 4.005 4.120 -0.000 0.000 0.307 86 V C 0.404 176.433 176.094 -0.108 0.000 1.069 86 V CA -0.342 61.939 62.300 -0.032 0.000 1.173 86 V CB 0.050 31.862 31.823 -0.018 0.000 0.925 86 V HN 0.330 nan 8.190 nan 0.000 0.492 87 H N 6.510 125.416 119.070 -0.274 0.000 2.525 87 H HA 0.243 4.799 4.556 -0.000 0.000 0.339 87 H C -1.892 173.294 175.328 -0.237 0.000 1.109 87 H CA -2.156 53.745 56.048 -0.246 0.000 1.352 87 H CB 2.002 31.602 29.762 -0.271 0.000 1.461 87 H HN 0.318 nan 8.280 nan 0.000 0.533 88 P HA -0.244 nan 4.420 nan 0.000 0.218 88 P C 1.624 178.989 177.300 0.109 0.000 1.150 88 P CA 1.339 64.438 63.100 -0.000 0.000 0.841 88 P CB 0.247 31.886 31.700 -0.102 0.000 0.784 89 V N -0.280 119.791 119.914 0.261 0.000 2.343 89 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 89 V C 1.629 177.564 176.094 -0.265 0.000 1.051 89 V CA 2.157 64.399 62.300 -0.095 0.000 1.036 89 V CB -0.766 30.868 31.823 -0.314 0.000 0.654 89 V HN 0.125 nan 8.190 nan 0.000 0.451 90 N N -0.402 118.008 118.700 -0.482 0.000 2.356 90 N HA 0.164 4.904 4.740 -0.000 0.000 0.178 90 N C 1.730 176.972 175.510 -0.446 0.000 1.075 90 N CA 0.952 53.550 53.050 -0.754 0.000 0.889 90 N CB 0.044 37.306 38.487 -2.042 0.000 0.999 90 N HN 0.477 nan 8.380 nan 0.000 0.464 91 I N 1.741 122.161 120.570 -0.250 0.000 2.147 91 I HA -0.407 3.763 4.170 -0.000 0.000 0.245 91 I C 2.671 178.777 176.117 -0.017 0.000 1.059 91 I CA 1.605 62.875 61.300 -0.051 0.000 1.320 91 I CB -0.298 37.751 38.000 0.082 0.000 1.021 91 I HN 0.249 nan 8.210 nan 0.000 0.415 92 Q N 0.388 120.087 119.800 -0.170 0.000 2.030 92 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 92 Q C 2.322 178.176 176.000 -0.243 0.000 0.986 92 Q CA 2.925 58.411 55.803 -0.529 0.000 0.843 92 Q CB -0.195 28.025 28.738 -0.864 0.000 0.904 92 Q HN 0.640 nan 8.270 nan 0.000 0.420 93 T N -1.250 113.231 114.554 -0.121 0.000 2.803 93 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 93 T C 1.745 176.520 174.700 0.126 0.000 1.052 93 T CA 1.383 63.501 62.100 0.029 0.000 1.136 93 T CB -0.312 68.652 68.868 0.160 0.000 0.864 93 T HN 0.374 nan 8.240 nan 0.000 0.467 94 A N 0.695 123.616 122.820 0.169 0.000 1.858 94 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 94 A C 2.875 180.530 177.584 0.117 0.000 1.190 94 A CA 1.668 53.837 52.037 0.221 0.000 0.617 94 A CB -1.444 17.688 19.000 0.220 0.000 0.827 94 A HN 0.745 nan 8.150 nan 0.000 0.443 95 C N -1.193 118.159 119.300 0.087 0.000 2.422 95 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 95 C C 2.527 177.551 174.990 0.057 0.000 1.305 95 C CA 1.011 60.084 59.018 0.091 0.000 1.757 95 C CB -1.515 26.316 27.740 0.151 0.000 1.962 95 C HN 0.677 nan 8.230 nan 0.000 0.499 96 L N 1.061 122.299 121.223 0.025 0.000 2.046 96 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 96 L C 2.227 179.120 176.870 0.038 0.000 1.077 96 L CA 1.859 56.709 54.840 0.017 0.000 0.747 96 L CB -0.626 41.431 42.059 -0.004 0.000 0.896 96 L HN 0.319 nan 8.230 nan 0.000 0.432 97 I N -0.916 119.687 120.570 0.056 0.000 2.142 97 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 97 I C 1.795 177.941 176.117 0.049 0.000 1.078 97 I CA 1.238 62.570 61.300 0.054 0.000 1.343 97 I CB -0.303 37.735 38.000 0.063 0.000 1.046 97 I HN 0.246 nan 8.210 nan 0.000 0.405 98 M N 1.359 120.990 119.600 0.052 0.000 2.608 98 M HA 0.063 4.543 4.480 -0.000 0.000 0.224 98 M C 0.741 177.064 176.300 0.038 0.000 1.204 98 M CA 0.208 55.534 55.300 0.044 0.000 0.984 98 M CB -1.252 31.369 32.600 0.035 0.000 1.691 98 M HN 0.309 nan 8.290 nan 0.000 0.469 99 E N 0.206 120.429 120.200 0.039 0.000 2.408 99 E HA 0.261 4.611 4.350 -0.000 0.000 0.259 99 E C 1.022 177.636 176.600 0.024 0.000 1.110 99 E CA 0.762 57.181 56.400 0.031 0.000 0.929 99 E CB 0.634 30.355 29.700 0.034 0.000 0.971 99 E HN 0.414 nan 8.360 nan 0.000 0.438 100 G N 1.175 109.982 108.800 0.011 0.000 2.213 100 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 100 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 100 G C 0.449 175.349 174.900 0.000 0.000 0.991 100 G CA 0.169 45.276 45.100 0.012 0.000 0.629 100 G HN 0.987 nan 8.290 nan 0.000 0.517 101 A N -0.099 122.710 122.820 -0.019 0.000 2.387 101 A HA 0.636 4.956 4.320 -0.000 0.000 0.251 101 A C 0.379 177.911 177.584 -0.087 0.000 1.113 101 A CA 0.901 52.918 52.037 -0.034 0.000 0.794 101 A CB 0.304 19.276 19.000 -0.046 0.000 1.069 101 A HN 0.533 nan 8.150 nan 0.000 0.506 102 E N -1.153 119.003 120.200 -0.073 0.000 2.277 102 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 102 E C -1.400 175.149 176.600 -0.085 0.000 0.901 102 E CA -0.511 55.850 56.400 -0.065 0.000 0.782 102 E CB 1.414 31.131 29.700 0.029 0.000 1.228 102 E HN 0.478 nan 8.360 nan 0.000 0.424 103 F N 0.480 120.435 119.950 0.008 0.000 2.406 103 F HA 0.062 4.589 4.527 -0.000 0.000 0.327 103 F C 1.973 177.783 175.800 0.017 0.000 1.153 103 F CA 0.148 58.143 58.000 -0.009 0.000 1.218 103 F CB 0.778 39.740 39.000 -0.063 0.000 1.215 103 F HN 0.506 nan 8.300 nan 0.000 0.570 104 T N 0.846 115.563 114.554 0.273 0.000 2.597 104 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 104 T C 1.690 176.462 174.700 0.119 0.000 1.053 104 T CA 2.231 64.427 62.100 0.161 0.000 1.165 104 T CB -0.231 68.721 68.868 0.140 0.000 0.863 104 T HN 0.556 nan 8.240 nan 0.000 0.427 105 E N 1.663 121.925 120.200 0.102 0.000 2.045 105 E HA -0.175 4.175 4.350 -0.000 0.000 0.212 105 E C 2.167 178.808 176.600 0.069 0.000 1.039 105 E CA 1.572 58.008 56.400 0.059 0.000 0.860 105 E CB -0.497 29.216 29.700 0.021 0.000 0.776 105 E HN 0.425 nan 8.360 nan 0.000 0.467 106 N N 0.389 119.145 118.700 0.092 0.000 2.258 106 N HA -0.158 4.582 4.740 -0.000 0.000 0.187 106 N C 1.852 177.406 175.510 0.073 0.000 1.012 106 N CA 1.016 54.115 53.050 0.082 0.000 0.870 106 N CB -0.204 38.345 38.487 0.103 0.000 0.977 106 N HN 0.257 nan 8.380 nan 0.000 0.434 107 I N 0.829 121.450 120.570 0.084 0.000 2.353 107 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 107 I C 2.028 178.180 176.117 0.057 0.000 1.119 107 I CA 0.768 62.113 61.300 0.075 0.000 1.417 107 I CB -0.077 37.976 38.000 0.089 0.000 1.078 107 I HN 0.031 nan 8.210 nan 0.000 0.421 108 I N 1.385 121.987 120.570 0.053 0.000 2.233 108 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 108 I C 1.837 177.972 176.117 0.030 0.000 1.093 108 I CA 1.251 62.574 61.300 0.038 0.000 1.380 108 I CB -0.454 37.567 38.000 0.035 0.000 1.067 108 I HN 0.387 nan 8.210 nan 0.000 0.413 109 N N 1.262 119.981 118.700 0.031 0.000 2.412 109 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 109 N C 1.139 176.664 175.510 0.025 0.000 1.101 109 N CA 0.921 53.985 53.050 0.025 0.000 0.881 109 N CB 0.272 38.772 38.487 0.022 0.000 0.969 109 N HN 0.368 nan 8.380 nan 0.000 0.459 110 G N 0.656 109.475 108.800 0.031 0.000 2.368 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.290 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.290 110 G C -0.570 174.348 174.900 0.030 0.000 1.098 110 G CA 0.018 45.136 45.100 0.030 0.000 1.073 110 G HN 0.239 nan 8.290 nan 0.000 0.511 111 V N 0.889 120.825 119.914 0.036 0.000 2.315 111 V HA 0.222 4.342 4.120 -0.000 0.000 0.265 111 V C 0.761 176.881 176.094 0.042 0.000 1.019 111 V CA -0.918 61.403 62.300 0.035 0.000 0.824 111 V CB 1.087 32.930 31.823 0.034 0.000 1.072 111 V HN 0.553 nan 8.190 nan 0.000 0.448 112 E N 3.590 123.813 120.200 0.038 0.000 2.877 112 E HA -0.114 4.236 4.350 -0.000 0.000 0.230 112 E C 0.531 177.157 176.600 0.043 0.000 1.126 112 E CA 0.318 56.741 56.400 0.039 0.000 0.946 112 E CB 0.216 29.935 29.700 0.032 0.000 0.965 112 E HN 0.452 nan 8.360 nan 0.000 0.529 113 R N 4.439 124.971 120.500 0.053 0.000 2.724 113 R HA 0.208 4.548 4.340 -0.000 0.000 0.284 113 R C -2.568 173.764 176.300 0.055 0.000 1.481 113 R CA -2.023 54.114 56.100 0.061 0.000 1.652 113 R CB 0.521 30.872 30.300 0.085 0.000 1.175 113 R HN 0.163 nan 8.270 nan 0.000 0.613 114 P HA -0.114 nan 4.420 nan 0.000 0.261 114 P C -0.745 176.564 177.300 0.013 0.000 1.173 114 P CA 0.194 63.305 63.100 0.018 0.000 0.760 114 P CB 0.829 32.543 31.700 0.023 0.000 0.783 115 V N 5.573 125.468 119.914 -0.033 0.000 2.270 115 V HA 0.087 4.207 4.120 -0.000 0.000 0.263 115 V C 0.752 176.841 176.094 -0.009 0.000 1.066 115 V CA -0.577 61.699 62.300 -0.040 0.000 0.857 115 V CB -0.021 31.668 31.823 -0.224 0.000 1.099 115 V HN 0.466 nan 8.190 nan 0.000 0.476 116 K N 2.532 122.949 120.400 0.029 0.000 2.402 116 K HA 0.161 4.481 4.320 -0.000 0.000 0.265 116 K C 1.646 178.283 176.600 0.062 0.000 0.978 116 K CA 0.599 56.911 56.287 0.042 0.000 0.913 116 K CB 0.386 32.914 32.500 0.047 0.000 0.954 116 K HN 0.551 nan 8.250 nan 0.000 0.511 117 A N 2.003 124.860 122.820 0.062 0.000 1.881 117 A HA -0.314 4.005 4.320 -0.000 0.000 0.219 117 A C 2.242 179.911 177.584 0.142 0.000 1.215 117 A CA 3.282 55.368 52.037 0.081 0.000 0.648 117 A CB -1.001 18.025 19.000 0.043 0.000 0.832 117 A HN 0.813 nan 8.150 nan 0.000 0.455 118 A N -0.587 122.311 122.820 0.130 0.000 1.870 118 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 118 A C 2.091 179.804 177.584 0.216 0.000 1.224 118 A CA 2.492 54.638 52.037 0.182 0.000 0.650 118 A CB -0.931 18.145 19.000 0.127 0.000 0.836 118 A HN 0.753 nan 8.150 nan 0.000 0.454 119 E N -0.537 119.761 120.200 0.163 0.000 2.058 119 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 119 E C 2.033 178.767 176.600 0.223 0.000 0.997 119 E CA 1.277 57.782 56.400 0.174 0.000 0.801 119 E CB -0.271 29.518 29.700 0.149 0.000 0.746 119 E HN 0.579 nan 8.360 nan 0.000 0.450 120 L N 0.118 121.455 121.223 0.191 0.000 1.971 120 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 120 L C 2.478 179.522 176.870 0.291 0.000 1.072 120 L CA 1.747 56.714 54.840 0.213 0.000 0.758 120 L CB -0.469 41.672 42.059 0.137 0.000 0.889 120 L HN 0.296 nan 8.230 nan 0.000 0.433 121 F N 0.583 120.592 119.950 0.099 0.000 2.087 121 F HA -0.331 4.196 4.527 -0.000 0.000 0.299 121 F C 2.350 178.203 175.800 0.089 0.000 1.100 121 F CA 1.513 59.558 58.000 0.074 0.000 1.226 121 F CB -0.843 38.188 39.000 0.051 0.000 0.983 121 F HN 0.145 nan 8.300 nan 0.000 0.479 122 A N -0.134 122.692 122.820 0.011 0.000 1.883 122 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 122 A C 2.214 179.804 177.584 0.010 0.000 1.186 122 A CA 1.755 53.732 52.037 -0.100 0.000 0.624 122 A CB -1.655 17.373 19.000 0.048 0.000 0.822 122 A HN 0.503 nan 8.150 nan 0.000 0.444 123 F N 1.638 121.598 119.950 0.018 0.000 2.113 123 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 123 F C 2.768 178.603 175.800 0.058 0.000 1.103 123 F CA 2.425 60.475 58.000 0.083 0.000 1.248 123 F CB -0.904 38.213 39.000 0.195 0.000 0.999 123 F HN 0.320 nan 8.300 nan 0.000 0.475 124 T N -0.462 114.032 114.554 -0.099 0.000 2.881 124 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 124 T C 2.082 176.652 174.700 -0.216 0.000 1.068 124 T CA 1.296 63.259 62.100 -0.228 0.000 1.131 124 T CB -0.665 68.189 68.868 -0.024 0.000 0.871 124 T HN 0.262 nan 8.240 nan 0.000 0.479 125 L N 0.733 121.830 121.223 -0.211 0.000 2.179 125 L HA 0.272 4.612 4.340 -0.000 0.000 0.208 125 L C 2.681 179.451 176.870 -0.166 0.000 1.096 125 L CA 1.480 56.184 54.840 -0.225 0.000 0.779 125 L CB -0.876 40.944 42.059 -0.397 0.000 0.922 125 L HN 0.367 nan 8.230 nan 0.000 0.443 126 R N -1.295 119.114 120.500 -0.151 0.000 2.153 126 R HA -0.054 4.286 4.340 -0.000 0.000 0.218 126 R C 2.108 178.420 176.300 0.021 0.000 1.072 126 R CA 0.704 56.767 56.100 -0.061 0.000 0.990 126 R CB 0.191 30.485 30.300 -0.009 0.000 0.889 126 R HN 0.166 nan 8.270 nan 0.000 0.452 127 V N 1.136 120.945 119.914 -0.175 0.000 2.270 127 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 127 V C 2.539 178.559 176.094 -0.124 0.000 1.043 127 V CA 2.144 64.308 62.300 -0.226 0.000 1.014 127 V CB -0.668 30.846 31.823 -0.515 0.000 0.645 127 V HN 0.396 nan 8.190 nan 0.000 0.447 128 R N 0.568 120.985 120.500 -0.138 0.000 2.083 128 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 128 R C 2.308 178.577 176.300 -0.052 0.000 1.137 128 R CA 1.817 57.856 56.100 -0.101 0.000 0.951 128 R CB -0.558 29.676 30.300 -0.110 0.000 0.851 128 R HN 0.459 nan 8.270 nan 0.000 0.434 129 A N 0.233 123.030 122.820 -0.038 0.000 1.958 129 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 129 A C 1.260 178.862 177.584 0.030 0.000 1.178 129 A CA 1.701 53.726 52.037 -0.019 0.000 0.642 129 A CB -0.596 18.385 19.000 -0.031 0.000 0.816 129 A HN 0.513 nan 8.150 nan 0.000 0.453 130 G N 0.575 109.454 108.800 0.131 0.000 2.866 130 G HA2 0.482 4.442 3.960 -0.000 0.000 0.318 130 G HA3 0.482 4.442 3.960 -0.000 0.000 0.318 130 G C -0.795 174.233 174.900 0.213 0.000 1.336 130 G CA -0.013 45.212 45.100 0.209 0.000 1.067 130 G HN 0.682 nan 8.290 nan 0.000 0.515 131 N N 1.247 119.994 118.700 0.079 0.000 4.308 131 N HA -0.104 4.636 4.740 -0.000 0.000 0.168 131 N C 0.504 176.016 175.510 0.003 0.000 1.348 131 N CA 0.067 53.130 53.050 0.021 0.000 0.882 131 N CB -0.278 38.175 38.487 -0.057 0.000 1.713 131 N HN 0.342 nan 8.380 nan 0.000 0.818 132 T N -1.857 112.703 114.554 0.010 0.000 2.668 132 T HA -0.098 4.251 4.350 -0.000 0.000 0.262 132 T C 0.871 175.571 174.700 0.001 0.000 1.045 132 T CA 1.565 63.667 62.100 0.003 0.000 1.152 132 T CB -0.464 68.407 68.868 0.005 0.000 0.864 132 T HN 0.245 nan 8.240 nan 0.000 0.419 133 D N 1.458 121.858 120.400 -0.000 0.000 2.387 133 D HA 0.199 4.839 4.640 -0.000 0.000 0.257 133 D C -0.540 175.760 176.300 0.000 0.000 1.198 133 D CA 0.226 54.225 54.000 -0.002 0.000 0.945 133 D CB -0.379 40.415 40.800 -0.009 0.000 0.907 133 D HN 0.300 nan 8.370 nan 0.000 0.518 134 V N 0.535 120.457 119.914 0.014 0.000 2.656 134 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 134 V C -0.093 176.048 176.094 0.078 0.000 1.051 134 V CA -0.792 61.545 62.300 0.062 0.000 0.893 134 V CB 2.329 34.162 31.823 0.017 0.000 0.999 134 V HN -0.027 nan 8.190 nan 0.000 0.426 135 L N 2.020 123.327 121.223 0.141 0.000 3.196 135 L HA 0.217 4.557 4.340 -0.000 0.000 0.224 135 L C -0.627 176.195 176.870 -0.081 0.000 0.998 135 L CA -0.383 54.442 54.840 -0.025 0.000 1.067 135 L CB 2.229 44.274 42.059 -0.023 0.000 1.467 135 L HN 0.641 nan 8.230 nan 0.000 0.412 136 T N 0.358 114.781 114.554 -0.220 0.000 2.928 136 T HA 0.556 4.906 4.350 -0.000 0.000 0.284 136 T C -0.915 173.762 174.700 -0.039 0.000 1.008 136 T CA -0.558 61.428 62.100 -0.190 0.000 1.057 136 T CB 1.340 70.059 68.868 -0.248 0.000 1.018 136 T HN 0.474 nan 8.240 nan 0.000 0.493 137 D N 0.039 120.449 120.400 0.016 0.000 2.961 137 D HA 0.578 5.218 4.640 -0.000 0.000 0.257 137 D C 0.694 177.018 176.300 0.041 0.000 1.211 137 D CA -0.612 53.405 54.000 0.029 0.000 1.066 137 D CB 0.842 41.659 40.800 0.029 0.000 1.291 137 D HN 0.498 nan 8.370 nan 0.000 0.629 138 A N -0.508 122.326 122.820 0.023 0.000 2.324 138 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 138 A C 0.961 178.535 177.584 -0.018 0.000 1.209 138 A CA 0.154 52.195 52.037 0.007 0.000 0.918 138 A CB 0.195 19.200 19.000 0.009 0.000 0.959 138 A HN 0.217 nan 8.150 nan 0.000 0.507 139 E N 0.405 120.600 120.200 -0.008 0.000 2.379 139 E HA 0.047 4.397 4.350 -0.000 0.000 0.209 139 E C 0.668 177.247 176.600 -0.035 0.000 1.284 139 E CA 0.245 56.634 56.400 -0.019 0.000 1.333 139 E CB 0.265 29.962 29.700 -0.005 0.000 1.307 139 E HN 0.683 nan 8.360 nan 0.000 0.441 140 E N -0.458 119.698 120.200 -0.073 0.000 2.475 140 E HA 0.034 4.384 4.350 -0.000 0.000 0.205 140 E C -0.039 176.383 176.600 -0.296 0.000 0.822 140 E CA 0.198 56.510 56.400 -0.146 0.000 1.240 140 E CB 0.012 29.640 29.700 -0.119 0.000 1.222 140 E HN -0.015 nan 8.360 nan 0.000 0.581 141 N N 0.865 119.392 118.700 -0.288 0.000 3.059 141 N HA 0.044 4.784 4.740 -0.000 0.000 0.321 141 N C -0.193 175.220 175.510 -0.162 0.000 1.224 141 N CA 0.655 53.532 53.050 -0.289 0.000 1.197 141 N CB 0.705 39.098 38.487 -0.156 0.000 1.453 141 N HN 0.170 nan 8.380 nan 0.000 0.544 142 V N -2.404 117.411 119.914 -0.164 0.000 3.172 142 V HA 0.462 4.582 4.120 -0.000 0.000 0.343 142 V C 0.039 176.078 176.094 -0.092 0.000 1.429 142 V CA -0.524 61.717 62.300 -0.098 0.000 1.149 142 V CB 0.025 31.802 31.823 -0.077 0.000 1.106 142 V HN 0.069 nan 8.190 nan 0.000 0.526 143 R N 1.727 122.161 120.500 -0.110 0.000 2.621 143 R HA 0.700 5.040 4.340 -0.000 0.000 0.284 143 R C -1.149 175.139 176.300 -0.020 0.000 0.998 143 R CA -0.036 56.022 56.100 -0.070 0.000 0.895 143 R CB 2.338 32.566 30.300 -0.119 0.000 1.195 143 R HN 0.633 nan 8.270 nan 0.000 0.450 144 Q N 0.000 119.826 119.800 0.043 0.000 2.315 144 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 144 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 144 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481