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 2w3g_1_A DATA FIRST_RESID 58 DATA SEQUENCE GAMDPDLEAT LRAIVHSATS LVDARYGAME VHDRQHRVLH FVYEGIDEET DATA SEQUENCE VRRIGHLPKG LGVIGLLIED PKPLRLDDVS AHPASIGFPP YHPPMRTFLG DATA SEQUENCE VPVRVRDESF GTLYLTDKTN GQPFSDDDEV LVQALAAAAG IAVANARLYQ 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 58 G C 0.000 175.008 174.900 0.180 0.000 0.946 58 G CA 0.000 45.169 45.100 0.114 0.000 0.502 59 A N 1.121 124.011 122.820 0.117 0.000 2.425 59 A HA 0.641 4.962 4.320 0.001 0.000 0.242 59 A C 0.944 178.534 177.584 0.011 0.000 1.077 59 A CA 0.001 52.088 52.037 0.082 0.000 0.781 59 A CB 0.175 19.192 19.000 0.029 0.000 1.020 59 A HN 0.796 nan 8.150 nan 0.000 0.494 60 M N 0.862 120.347 119.600 -0.190 0.000 2.250 60 M HA -0.012 4.469 4.480 0.001 0.000 0.325 60 M C 0.422 176.650 176.300 -0.119 0.000 1.084 60 M CA 0.255 55.388 55.300 -0.279 0.000 1.161 60 M CB 0.013 32.344 32.600 -0.448 0.000 1.481 60 M HN 0.892 nan 8.290 nan 0.000 0.449 61 D N 3.107 123.457 120.400 -0.083 0.000 2.583 61 D HA -0.041 4.599 4.640 0.001 0.000 0.232 61 D C -1.877 174.367 176.300 -0.092 0.000 1.128 61 D CA -0.706 53.255 54.000 -0.065 0.000 0.859 61 D CB 0.821 41.585 40.800 -0.061 0.000 1.169 61 D HN 0.209 nan 8.370 nan 0.000 0.481 62 P HA -0.136 nan 4.420 nan 0.000 0.216 62 P C 0.605 177.845 177.300 -0.099 0.000 1.150 62 P CA 0.904 63.954 63.100 -0.083 0.000 0.837 62 P CB 0.183 31.845 31.700 -0.064 0.000 0.786 63 D N -0.873 119.458 120.400 -0.116 0.000 2.117 63 D HA -0.125 4.516 4.640 0.001 0.000 0.198 63 D C 1.911 178.137 176.300 -0.124 0.000 0.982 63 D CA 0.936 54.859 54.000 -0.128 0.000 0.828 63 D CB -0.653 40.045 40.800 -0.169 0.000 0.967 63 D HN 0.048 nan 8.370 nan 0.000 0.464 64 L N 1.572 122.719 121.223 -0.128 0.000 2.017 64 L HA -0.168 4.173 4.340 0.001 0.000 0.208 64 L C 2.221 179.021 176.870 -0.117 0.000 1.073 64 L CA 1.841 56.610 54.840 -0.118 0.000 0.745 64 L CB -0.636 41.356 42.059 -0.111 0.000 0.894 64 L HN -0.040 nan 8.230 nan 0.000 0.432 65 E N -0.729 119.396 120.200 -0.125 0.000 2.077 65 E HA -0.238 4.113 4.350 0.001 0.000 0.193 65 E C 2.093 178.625 176.600 -0.113 0.000 0.989 65 E CA 1.294 57.616 56.400 -0.129 0.000 0.800 65 E CB -0.225 29.394 29.700 -0.134 0.000 0.746 65 E HN 0.599 nan 8.360 nan 0.000 0.452 66 A N 0.043 122.801 122.820 -0.103 0.000 1.933 66 A HA -0.165 4.156 4.320 0.001 0.000 0.218 66 A C 2.381 179.913 177.584 -0.088 0.000 1.175 66 A CA 1.984 53.964 52.037 -0.094 0.000 0.628 66 A CB -0.887 18.061 19.000 -0.086 0.000 0.814 66 A HN 0.345 nan 8.150 nan 0.000 0.444 67 T N 0.509 115.010 114.554 -0.089 0.000 2.737 67 T HA -0.053 4.298 4.350 0.001 0.000 0.265 67 T C 1.825 176.478 174.700 -0.078 0.000 1.038 67 T CA 1.440 63.492 62.100 -0.081 0.000 1.144 67 T CB -0.372 68.443 68.868 -0.087 0.000 0.866 67 T HN 0.374 nan 8.240 nan 0.000 0.434 68 L N 0.440 121.611 121.223 -0.087 0.000 2.046 68 L HA -0.062 4.279 4.340 0.001 0.000 0.208 68 L C 2.877 179.693 176.870 -0.091 0.000 1.077 68 L CA 1.341 56.130 54.840 -0.085 0.000 0.747 68 L CB -0.561 41.446 42.059 -0.086 0.000 0.896 68 L HN 0.173 nan 8.230 nan 0.000 0.432 69 R N 0.153 120.592 120.500 -0.102 0.000 2.096 69 R HA -0.121 4.220 4.340 0.001 0.000 0.235 69 R C 2.450 178.717 176.300 -0.055 0.000 1.127 69 R CA 1.285 57.322 56.100 -0.105 0.000 0.968 69 R CB -0.470 29.754 30.300 -0.127 0.000 0.861 69 R HN 0.350 nan 8.270 nan 0.000 0.440 70 A N 1.234 124.026 122.820 -0.047 0.000 1.930 70 A HA -0.120 4.201 4.320 0.001 0.000 0.217 70 A C 2.135 179.724 177.584 0.008 0.000 1.175 70 A CA 1.108 53.141 52.037 -0.006 0.000 0.627 70 A CB -0.393 18.592 19.000 -0.025 0.000 0.815 70 A HN 0.168 nan 8.150 nan 0.000 0.443 71 I N -0.612 119.939 120.570 -0.032 0.000 2.252 71 I HA -0.197 3.974 4.170 0.001 0.000 0.245 71 I C 2.334 178.419 176.117 -0.053 0.000 1.102 71 I CA 1.018 62.291 61.300 -0.044 0.000 1.385 71 I CB -0.236 37.731 38.000 -0.056 0.000 1.064 71 I HN 0.149 nan 8.210 nan 0.000 0.414 72 V N 0.405 120.283 119.914 -0.059 0.000 2.343 72 V HA -0.333 3.788 4.120 0.001 0.000 0.247 72 V C 2.489 178.558 176.094 -0.042 0.000 1.051 72 V CA 2.324 64.579 62.300 -0.075 0.000 1.036 72 V CB -0.880 30.880 31.823 -0.106 0.000 0.654 72 V HN 0.500 nan 8.190 nan 0.000 0.451 73 H N 0.048 119.066 119.070 -0.086 0.000 2.357 73 H HA -0.115 4.442 4.556 0.002 0.000 0.301 73 H C 2.463 177.759 175.328 -0.054 0.000 1.082 73 H CA 2.050 58.056 56.048 -0.068 0.000 1.342 73 H CB -0.163 29.558 29.762 -0.069 0.000 1.389 73 H HN 0.319 nan 8.280 nan 0.000 0.511 74 S N -0.268 115.333 115.700 -0.165 0.000 2.368 74 S HA -0.115 4.355 4.470 0.001 0.000 0.225 74 S C 2.354 176.845 174.600 -0.182 0.000 1.030 74 S CA 0.841 58.921 58.200 -0.200 0.000 0.999 74 S CB -0.564 62.591 63.200 -0.075 0.000 0.844 74 S HN 0.675 nan 8.310 nan 0.000 0.459 75 A N 1.100 123.840 122.820 -0.134 0.000 1.877 75 A HA -0.127 4.194 4.320 0.001 0.000 0.216 75 A C 2.333 179.847 177.584 -0.117 0.000 1.186 75 A CA 2.196 54.165 52.037 -0.113 0.000 0.620 75 A CB -1.422 17.512 19.000 -0.109 0.000 0.822 75 A HN 0.494 nan 8.150 nan 0.000 0.443 76 T N -0.526 113.947 114.554 -0.135 0.000 2.708 76 T HA -0.145 4.206 4.350 0.001 0.000 0.266 76 T C 2.301 176.929 174.700 -0.120 0.000 1.037 76 T CA 1.807 63.849 62.100 -0.097 0.000 1.146 76 T CB -0.378 68.445 68.868 -0.075 0.000 0.865 76 T HN 0.567 nan 8.240 nan 0.000 0.435 77 S N 0.778 116.326 115.700 -0.253 0.000 2.355 77 S HA 0.030 4.500 4.470 0.001 0.000 0.222 77 S C 1.996 176.523 174.600 -0.121 0.000 1.031 77 S CA 0.817 58.879 58.200 -0.230 0.000 0.993 77 S CB -0.459 62.495 63.200 -0.410 0.000 0.859 77 S HN 0.447 nan 8.310 nan 0.000 0.453 78 L N 1.632 122.787 121.223 -0.112 0.000 2.291 78 L HA 0.064 4.405 4.340 0.001 0.000 0.214 78 L C 2.078 178.941 176.870 -0.012 0.000 1.120 78 L CA 0.873 55.679 54.840 -0.057 0.000 0.799 78 L CB -0.266 41.758 42.059 -0.057 0.000 0.925 78 L HN 0.440 nan 8.230 nan 0.000 0.446 79 V N -5.006 114.916 119.914 0.015 0.000 3.621 79 V HA 0.142 4.263 4.120 0.001 0.000 0.285 79 V C 0.161 176.335 176.094 0.133 0.000 1.346 79 V CA -0.262 62.102 62.300 0.105 0.000 1.104 79 V CB -0.325 31.597 31.823 0.165 0.000 0.913 79 V HN 0.402 nan 8.190 nan 0.000 0.432 80 D N 0.652 121.082 120.400 0.050 0.000 2.723 80 D HA -0.169 4.472 4.640 0.001 0.000 0.236 80 D C 0.532 176.861 176.300 0.049 0.000 1.138 80 D CA 1.236 55.247 54.000 0.019 0.000 0.676 80 D CB -1.298 39.496 40.800 -0.010 0.000 1.069 80 D HN 0.985 nan 8.370 nan 0.000 0.430 81 A N -0.072 122.818 122.820 0.117 0.000 2.340 81 A HA 0.484 4.805 4.320 0.001 0.000 0.268 81 A C 1.401 178.991 177.584 0.010 0.000 1.100 81 A CA -0.152 51.987 52.037 0.170 0.000 0.803 81 A CB 1.154 20.318 19.000 0.272 0.000 1.043 81 A HN 0.122 nan 8.150 nan 0.000 0.488 82 R N 0.259 120.714 120.500 -0.074 0.000 2.090 82 R HA 0.033 4.373 4.340 0.001 0.000 0.228 82 R C -0.825 175.186 176.300 -0.482 0.000 1.110 82 R CA 1.502 57.377 56.100 -0.374 0.000 0.973 82 R CB -0.270 29.665 30.300 -0.610 0.000 0.869 82 R HN 0.702 nan 8.270 nan 0.000 0.440 83 Y N -1.997 118.364 120.300 0.101 0.000 2.477 83 Y HA 0.675 5.225 4.550 0.001 0.000 0.347 83 Y C 0.244 176.184 175.900 0.066 0.000 0.981 83 Y CA -0.939 57.213 58.100 0.087 0.000 1.033 83 Y CB 2.445 40.972 38.460 0.113 0.000 1.245 83 Y HN 0.047 nan 8.280 nan 0.000 0.455 84 G N 0.313 109.218 108.800 0.174 0.000 2.667 84 G HA2 0.811 4.772 3.960 0.001 0.000 0.298 84 G HA3 0.811 4.772 3.960 0.001 0.000 0.298 84 G C -1.884 172.962 174.900 -0.090 0.000 1.377 84 G CA -0.745 44.360 45.100 0.009 0.000 0.964 84 G HN 0.869 nan 8.290 nan 0.000 0.493 85 A N 1.239 123.875 122.820 -0.307 0.000 2.594 85 A HA 0.860 5.181 4.320 0.001 0.000 0.295 85 A C -1.096 176.173 177.584 -0.524 0.000 1.071 85 A CA -0.598 51.156 52.037 -0.471 0.000 0.685 85 A CB 2.014 20.720 19.000 -0.491 0.000 1.285 85 A HN 1.154 nan 8.150 nan 0.000 0.405 86 M N 1.343 120.734 119.600 -0.348 0.000 2.326 86 M HA 0.467 4.948 4.480 0.001 0.000 0.292 86 M C -1.492 174.873 176.300 0.108 0.000 1.081 86 M CA -0.119 55.105 55.300 -0.125 0.000 0.919 86 M CB 1.888 34.431 32.600 -0.095 0.000 1.634 86 M HN 0.789 nan 8.290 nan 0.000 0.451 87 E N 3.138 123.507 120.200 0.282 0.000 2.175 87 E HA 0.464 4.815 4.350 0.001 0.000 0.278 87 E C -1.184 175.529 176.600 0.188 0.000 0.969 87 E CA -0.791 55.851 56.400 0.403 0.000 0.796 87 E CB 2.353 32.370 29.700 0.528 0.000 1.104 87 E HN 0.433 nan 8.360 nan 0.000 0.395 88 V N 3.847 123.927 119.914 0.278 0.000 2.394 88 V HA 0.235 4.356 4.120 0.001 0.000 0.282 88 V C -0.250 176.067 176.094 0.372 0.000 1.031 88 V CA -0.473 61.971 62.300 0.241 0.000 0.881 88 V CB 0.717 32.717 31.823 0.294 0.000 0.982 88 V HN 0.690 nan 8.190 nan 0.000 0.451 89 H N 1.804 120.999 119.070 0.207 0.000 2.651 89 H HA 0.447 5.004 4.556 0.001 0.000 0.353 89 H C -0.645 174.749 175.328 0.109 0.000 1.178 89 H CA -1.145 54.990 56.048 0.144 0.000 1.224 89 H CB 1.976 31.821 29.762 0.139 0.000 1.702 89 H HN 0.798 nan 8.280 nan 0.000 0.550 90 D N 0.044 120.551 120.400 0.178 0.000 2.433 90 D HA 0.049 4.690 4.640 0.001 0.000 0.255 90 D C 1.445 177.726 176.300 -0.031 0.000 1.226 90 D CA -0.404 53.636 54.000 0.066 0.000 1.015 90 D CB 0.436 41.247 40.800 0.017 0.000 1.091 90 D HN 0.668 nan 8.370 nan 0.000 0.527 91 R N -0.561 119.880 120.500 -0.098 0.000 2.193 91 R HA -0.087 4.254 4.340 0.001 0.000 0.229 91 R C 1.699 177.777 176.300 -0.371 0.000 1.110 91 R CA 1.423 57.396 56.100 -0.211 0.000 0.988 91 R CB -1.150 29.060 30.300 -0.151 0.000 0.871 91 R HN 0.519 nan 8.270 nan 0.000 0.458 92 Q N 0.186 119.801 119.800 -0.307 0.000 2.212 92 Q HA 0.125 4.466 4.340 0.001 0.000 0.213 92 Q C -0.627 175.162 176.000 -0.352 0.000 0.874 92 Q CA -0.172 55.409 55.803 -0.370 0.000 0.965 92 Q CB -0.064 28.579 28.738 -0.157 0.000 1.074 92 Q HN 0.860 nan 8.270 nan 0.000 0.473 93 H N -1.428 117.613 119.070 -0.048 0.000 2.992 93 H HA -0.178 4.379 4.556 0.002 0.000 0.266 93 H C 0.235 175.323 175.328 -0.399 0.000 1.200 93 H CA 0.926 56.888 56.048 -0.143 0.000 1.135 93 H CB -1.517 28.193 29.762 -0.087 0.000 1.282 93 H HN 0.303 nan 8.280 nan 0.000 0.351 94 R N 1.366 121.766 120.500 -0.166 0.000 2.298 94 R HA 0.382 4.723 4.340 0.001 0.000 0.310 94 R C 0.065 176.281 176.300 -0.141 0.000 1.068 94 R CA -0.421 55.585 56.100 -0.157 0.000 0.957 94 R CB 0.770 31.026 30.300 -0.073 0.000 1.003 94 R HN -0.010 nan 8.270 nan 0.000 0.454 95 V N 6.839 126.676 119.914 -0.129 0.000 2.529 95 V HA -0.060 4.061 4.120 0.001 0.000 0.292 95 V C 0.890 177.016 176.094 0.054 0.000 1.028 95 V CA 0.245 62.585 62.300 0.067 0.000 1.074 95 V CB 1.068 32.950 31.823 0.097 0.000 0.958 95 V HN 0.778 nan 8.190 nan 0.000 0.481 96 L N 4.658 125.930 121.223 0.081 0.000 2.500 96 L HA 0.418 4.759 4.340 0.001 0.000 0.219 96 L C 0.568 177.207 176.870 -0.385 0.000 1.057 96 L CA 1.188 55.942 54.840 -0.143 0.000 0.854 96 L CB 0.106 42.081 42.059 -0.141 0.000 1.078 96 L HN 0.721 nan 8.230 nan 0.000 0.480 97 H N -1.805 117.393 119.070 0.214 0.000 2.961 97 H HA 0.385 4.942 4.556 0.001 0.000 0.371 97 H C -1.764 173.762 175.328 0.331 0.000 1.190 97 H CA -0.684 55.495 56.048 0.218 0.000 1.138 97 H CB 1.903 31.753 29.762 0.145 0.000 1.816 97 H HN -0.136 nan 8.280 nan 0.000 0.551 98 F N 2.743 122.855 119.950 0.270 0.000 2.562 98 F HA 0.396 4.924 4.527 0.001 0.000 0.319 98 F C -1.173 174.763 175.800 0.227 0.000 1.154 98 F CA -0.792 57.357 58.000 0.248 0.000 0.931 98 F CB 0.975 40.135 39.000 0.266 0.000 1.198 98 F HN 0.273 nan 8.300 nan 0.000 0.444 99 V N 4.663 124.388 119.914 -0.314 0.000 2.680 99 V HA 0.848 4.969 4.120 0.001 0.000 0.309 99 V C -1.618 174.111 176.094 -0.608 0.000 1.052 99 V CA -0.807 61.228 62.300 -0.441 0.000 0.908 99 V CB 1.282 32.943 31.823 -0.270 0.000 1.001 99 V HN 0.835 nan 8.190 nan 0.000 0.431 100 Y N 1.281 121.296 120.300 -0.476 0.000 2.638 100 Y HA 0.909 5.459 4.550 0.001 0.000 0.335 100 Y C -0.736 175.059 175.900 -0.174 0.000 1.155 100 Y CA -0.887 56.969 58.100 -0.406 0.000 1.046 100 Y CB 1.632 39.793 38.460 -0.499 0.000 1.303 100 Y HN 0.967 nan 8.280 nan 0.000 0.460 101 E N 0.003 120.259 120.200 0.093 0.000 2.390 101 E HA 0.618 4.969 4.350 0.001 0.000 0.277 101 E C 0.030 176.752 176.600 0.203 0.000 0.939 101 E CA -1.106 55.360 56.400 0.110 0.000 0.769 101 E CB 1.755 31.476 29.700 0.034 0.000 1.251 101 E HN 1.601 nan 8.360 nan 0.000 0.450 102 G N 1.407 110.315 108.800 0.181 0.000 2.184 102 G HA2 -0.142 3.819 3.960 0.001 0.000 0.206 102 G HA3 -0.142 3.819 3.960 0.001 0.000 0.206 102 G C -0.163 174.900 174.900 0.271 0.000 0.995 102 G CA -0.022 45.181 45.100 0.172 0.000 0.651 102 G HN 0.471 nan 8.290 nan 0.000 0.511 103 I N 2.347 123.072 120.570 0.258 0.000 2.436 103 I HA 0.341 4.512 4.170 0.001 0.000 0.289 103 I C -0.050 176.150 176.117 0.139 0.000 1.010 103 I CA -0.955 60.453 61.300 0.179 0.000 1.098 103 I CB 1.652 39.677 38.000 0.041 0.000 1.266 103 I HN 0.317 nan 8.210 nan 0.000 0.434 104 D N 3.728 124.182 120.400 0.090 0.000 2.360 104 D HA 0.004 4.645 4.640 0.001 0.000 0.242 104 D C 0.843 177.180 176.300 0.062 0.000 1.184 104 D CA -0.352 53.689 54.000 0.068 0.000 0.930 104 D CB 1.041 41.867 40.800 0.044 0.000 1.161 104 D HN 0.601 nan 8.370 nan 0.000 0.447 105 E N -0.705 119.527 120.200 0.055 0.000 2.110 105 E HA -0.261 4.089 4.350 0.001 0.000 0.193 105 E C 1.459 178.074 176.600 0.025 0.000 0.988 105 E CA 0.946 57.378 56.400 0.053 0.000 0.804 105 E CB 0.113 29.836 29.700 0.038 0.000 0.745 105 E HN 0.555 nan 8.360 nan 0.000 0.458 106 E N -0.260 119.945 120.200 0.008 0.000 2.106 106 E HA -0.111 4.240 4.350 0.001 0.000 0.192 106 E C 1.854 178.431 176.600 -0.039 0.000 0.984 106 E CA 1.678 58.068 56.400 -0.017 0.000 0.806 106 E CB -0.318 29.371 29.700 -0.018 0.000 0.750 106 E HN 0.156 nan 8.360 nan 0.000 0.458 107 T N -0.141 114.399 114.554 -0.023 0.000 2.777 107 T HA -0.086 4.265 4.350 0.001 0.000 0.266 107 T C 1.902 176.570 174.700 -0.054 0.000 1.040 107 T CA 1.226 63.303 62.100 -0.038 0.000 1.141 107 T CB -0.305 68.550 68.868 -0.021 0.000 0.868 107 T HN 0.000 nan 8.240 nan 0.000 0.444 108 V N 1.644 121.537 119.914 -0.035 0.000 2.282 108 V HA -0.238 3.883 4.120 0.001 0.000 0.249 108 V C 2.636 178.715 176.094 -0.024 0.000 1.057 108 V CA 1.740 64.017 62.300 -0.038 0.000 1.032 108 V CB -0.571 31.274 31.823 0.038 0.000 0.645 108 V HN 0.401 nan 8.190 nan 0.000 0.447 109 R N -0.567 119.921 120.500 -0.021 0.000 2.081 109 R HA -0.121 4.220 4.340 0.001 0.000 0.235 109 R C 2.581 178.833 176.300 -0.081 0.000 1.131 109 R CA 1.460 57.541 56.100 -0.031 0.000 0.960 109 R CB -0.339 29.942 30.300 -0.032 0.000 0.856 109 R HN 0.476 nan 8.270 nan 0.000 0.436 110 R N 0.421 120.827 120.500 -0.156 0.000 2.073 110 R HA -0.085 4.256 4.340 0.001 0.000 0.234 110 R C 2.340 178.542 176.300 -0.163 0.000 1.134 110 R CA 1.399 57.286 56.100 -0.355 0.000 0.952 110 R CB -0.382 29.579 30.300 -0.564 0.000 0.850 110 R HN 0.224 nan 8.270 nan 0.000 0.433 111 I N -0.311 120.250 120.570 -0.015 0.000 2.208 111 I HA -0.240 3.931 4.170 0.001 0.000 0.245 111 I C 1.982 178.120 176.117 0.035 0.000 1.097 111 I CA 1.480 62.823 61.300 0.071 0.000 1.363 111 I CB -0.547 37.441 38.000 -0.020 0.000 1.051 111 I HN 0.489 nan 8.210 nan 0.000 0.413 112 G N 0.803 109.612 108.800 0.016 0.000 4.163 112 G HA2 -0.295 3.666 3.960 0.001 0.000 0.300 112 G HA3 -0.295 3.666 3.960 0.001 0.000 0.300 112 G C 0.390 175.332 174.900 0.070 0.000 1.488 112 G CA 0.298 45.445 45.100 0.077 0.000 1.052 112 G HN 0.612 nan 8.290 nan 0.000 0.687 113 H N 2.197 121.298 119.070 0.052 0.000 2.764 113 H HA 0.606 5.163 4.556 0.002 0.000 0.341 113 H C 0.850 176.190 175.328 0.020 0.000 1.072 113 H CA -0.271 55.798 56.048 0.035 0.000 1.444 113 H CB 0.488 30.264 29.762 0.024 0.000 1.458 113 H HN 0.565 nan 8.280 nan 0.000 0.572 114 L N 3.904 125.161 121.223 0.057 0.000 2.473 114 L HA 0.151 4.492 4.340 0.001 0.000 0.268 114 L C -1.467 175.343 176.870 -0.100 0.000 1.215 114 L CA -1.783 53.035 54.840 -0.037 0.000 0.823 114 L CB 0.163 42.252 42.059 0.050 0.000 1.099 114 L HN 0.564 nan 8.230 nan 0.000 0.483 115 P HA 0.091 nan 4.420 nan 0.000 0.271 115 P C -0.724 176.491 177.300 -0.143 0.000 1.218 115 P CA -0.299 62.649 63.100 -0.253 0.000 0.780 115 P CB 0.759 32.176 31.700 -0.472 0.000 0.901 116 K N 0.817 121.175 120.400 -0.070 0.000 2.393 116 K HA 0.201 4.521 4.320 0.001 0.000 0.193 116 K C 1.093 177.664 176.600 -0.050 0.000 1.026 116 K CA 0.496 56.756 56.287 -0.046 0.000 1.064 116 K CB -0.127 32.354 32.500 -0.032 0.000 0.833 116 K HN 0.805 nan 8.250 nan 0.000 0.521 117 G N 1.907 110.679 108.800 -0.046 0.000 2.171 117 G HA2 -0.234 3.726 3.960 0.001 0.000 0.238 117 G HA3 -0.234 3.726 3.960 0.001 0.000 0.238 117 G C -0.032 174.835 174.900 -0.054 0.000 1.039 117 G CA -0.219 44.877 45.100 -0.008 0.000 0.759 117 G HN 0.098 nan 8.290 nan 0.000 0.501 118 L N -0.596 120.577 121.223 -0.084 0.000 2.488 118 L HA 0.711 5.052 4.340 0.001 0.000 0.249 118 L C 1.841 178.620 176.870 -0.150 0.000 1.151 118 L CA 0.199 54.976 54.840 -0.104 0.000 0.806 118 L CB 0.481 42.483 42.059 -0.095 0.000 1.261 118 L HN 1.084 nan 8.230 nan 0.000 0.484 119 G N -0.132 108.574 108.800 -0.157 0.000 2.550 119 G HA2 -0.312 3.648 3.960 0.001 0.000 0.277 119 G HA3 -0.312 3.648 3.960 0.001 0.000 0.277 119 G C 0.775 175.522 174.900 -0.255 0.000 1.190 119 G CA 0.691 45.667 45.100 -0.207 0.000 0.971 119 G HN 0.959 nan 8.290 nan 0.000 0.559 120 V N -0.548 119.145 119.914 -0.369 0.000 2.490 120 V HA -0.093 4.028 4.120 0.001 0.000 0.250 120 V C 2.833 178.703 176.094 -0.372 0.000 1.061 120 V CA 2.504 64.507 62.300 -0.495 0.000 1.064 120 V CB -0.759 30.612 31.823 -0.754 0.000 0.670 120 V HN 0.756 nan 8.190 nan 0.000 0.461 121 I N 2.533 122.913 120.570 -0.317 0.000 2.208 121 I HA -0.118 4.053 4.170 0.001 0.000 0.245 121 I C 2.872 178.936 176.117 -0.089 0.000 1.097 121 I CA 1.848 63.030 61.300 -0.197 0.000 1.363 121 I CB -2.246 35.619 38.000 -0.225 0.000 1.051 121 I HN 0.444 nan 8.210 nan 0.000 0.413 122 G N 1.317 110.051 108.800 -0.111 0.000 2.485 122 G HA2 -0.206 3.755 3.960 0.001 0.000 0.221 122 G HA3 -0.206 3.755 3.960 0.001 0.000 0.221 122 G C 1.823 176.670 174.900 -0.088 0.000 1.115 122 G CA 0.465 45.514 45.100 -0.085 0.000 0.751 122 G HN 0.381 nan 8.290 nan 0.000 0.567 123 L N -0.135 121.021 121.223 -0.112 0.000 2.201 123 L HA 0.059 4.400 4.340 0.001 0.000 0.212 123 L C 2.669 179.512 176.870 -0.045 0.000 1.105 123 L CA 0.262 55.047 54.840 -0.092 0.000 0.775 123 L CB -0.305 41.668 42.059 -0.143 0.000 0.913 123 L HN 0.190 nan 8.230 nan 0.000 0.440 124 L N -0.750 120.464 121.223 -0.015 0.000 2.201 124 L HA -0.182 4.159 4.340 0.001 0.000 0.212 124 L C 2.361 179.234 176.870 0.006 0.000 1.105 124 L CA 0.615 55.472 54.840 0.028 0.000 0.775 124 L CB -0.386 41.720 42.059 0.080 0.000 0.913 124 L HN 0.241 nan 8.230 nan 0.000 0.440 125 I N -0.443 120.107 120.570 -0.034 0.000 2.270 125 I HA -0.128 4.043 4.170 0.001 0.000 0.239 125 I C 2.562 178.594 176.117 -0.142 0.000 1.080 125 I CA 1.184 62.410 61.300 -0.123 0.000 1.383 125 I CB -1.125 36.719 38.000 -0.261 0.000 1.097 125 I HN 0.210 nan 8.210 nan 0.000 0.420 126 E N 0.445 120.570 120.200 -0.126 0.000 2.204 126 E HA -0.168 4.183 4.350 0.001 0.000 0.194 126 E C 0.220 176.794 176.600 -0.043 0.000 0.989 126 E CA 0.847 57.195 56.400 -0.087 0.000 0.824 126 E CB -0.121 29.536 29.700 -0.071 0.000 0.756 126 E HN 0.333 nan 8.360 nan 0.000 0.477 127 D N 0.220 120.602 120.400 -0.030 0.000 2.434 127 D HA 0.119 4.760 4.640 0.001 0.000 0.275 127 D C -2.545 173.758 176.300 0.004 0.000 1.172 127 D CA -2.406 51.590 54.000 -0.006 0.000 0.916 127 D CB 0.988 41.790 40.800 0.003 0.000 1.041 127 D HN -0.166 nan 8.370 nan 0.000 0.501 128 P HA 0.148 nan 4.420 nan 0.000 0.244 128 P C -0.979 176.337 177.300 0.026 0.000 1.769 128 P CA -0.280 62.831 63.100 0.019 0.000 1.102 128 P CB -0.273 31.440 31.700 0.022 0.000 1.937 129 K N 1.439 121.857 120.400 0.029 0.000 2.548 129 K HA 0.744 5.065 4.320 0.001 0.000 0.282 129 K C -3.361 173.261 176.600 0.037 0.000 1.006 129 K CA -2.860 53.446 56.287 0.031 0.000 0.892 129 K CB -0.827 31.691 32.500 0.030 0.000 1.499 129 K HN -0.195 nan 8.250 nan 0.000 0.433 130 P HA 0.172 nan 4.420 nan 0.000 0.269 130 P C -1.189 176.148 177.300 0.061 0.000 1.209 130 P CA -0.406 62.712 63.100 0.032 0.000 0.776 130 P CB 0.382 32.091 31.700 0.015 0.000 0.876 131 L N 3.650 124.928 121.223 0.092 0.000 2.372 131 L HA 0.465 4.806 4.340 0.001 0.000 0.274 131 L C -0.565 176.435 176.870 0.217 0.000 0.988 131 L CA -0.367 54.572 54.840 0.165 0.000 0.833 131 L CB 1.140 43.330 42.059 0.219 0.000 1.236 131 L HN 0.236 nan 8.230 nan 0.000 0.410 132 R N 5.137 125.757 120.500 0.199 0.000 2.514 132 R HA 0.830 5.171 4.340 0.001 0.000 0.301 132 R C -1.470 174.998 176.300 0.280 0.000 0.962 132 R CA -0.732 55.516 56.100 0.247 0.000 0.882 132 R CB 1.743 32.155 30.300 0.186 0.000 1.143 132 R HN 0.614 nan 8.270 nan 0.000 0.452 133 L N 1.548 122.989 121.223 0.363 0.000 2.409 133 L HA 0.339 4.680 4.340 0.001 0.000 0.262 133 L C -0.110 176.921 176.870 0.270 0.000 0.992 133 L CA -0.680 54.321 54.840 0.269 0.000 0.817 133 L CB 2.450 44.630 42.059 0.202 0.000 1.350 133 L HN 0.557 nan 8.230 nan 0.000 0.411 134 D N -0.060 120.451 120.400 0.184 0.000 2.346 134 D HA 0.025 4.665 4.640 0.001 0.000 0.206 134 D C -0.178 176.209 176.300 0.145 0.000 1.001 134 D CA 0.921 55.015 54.000 0.156 0.000 0.871 134 D CB 0.513 41.375 40.800 0.103 0.000 0.943 134 D HN 0.362 nan 8.370 nan 0.000 0.518 135 D N 0.302 120.784 120.400 0.136 0.000 2.472 135 D HA 0.007 4.648 4.640 0.001 0.000 0.248 135 D C 0.931 177.290 176.300 0.099 0.000 1.271 135 D CA -0.350 53.722 54.000 0.120 0.000 0.888 135 D CB 0.837 41.687 40.800 0.083 0.000 1.337 135 D HN -0.241 nan 8.370 nan 0.000 0.526 136 V N 2.892 122.874 119.914 0.114 0.000 2.332 136 V HA -0.198 3.923 4.120 0.001 0.000 0.248 136 V C 1.864 177.899 176.094 -0.098 0.000 1.055 136 V CA 3.053 65.339 62.300 -0.024 0.000 1.038 136 V CB -0.186 31.600 31.823 -0.063 0.000 0.651 136 V HN 0.611 nan 8.190 nan 0.000 0.450 137 S N -0.272 115.385 115.700 -0.070 0.000 2.603 137 S HA 0.225 4.695 4.470 0.001 0.000 0.220 137 S C 1.786 176.334 174.600 -0.087 0.000 0.967 137 S CA 0.711 58.797 58.200 -0.189 0.000 0.920 137 S CB 0.045 63.089 63.200 -0.261 0.000 0.773 137 S HN 0.775 nan 8.310 nan 0.000 0.529 138 A N 1.147 123.955 122.820 -0.019 0.000 2.119 138 A HA 0.085 4.406 4.320 0.001 0.000 0.216 138 A C 1.063 178.640 177.584 -0.013 0.000 1.152 138 A CA 0.151 52.181 52.037 -0.012 0.000 0.708 138 A CB -0.719 18.284 19.000 0.006 0.000 0.805 138 A HN 0.691 nan 8.150 nan 0.000 0.460 139 H N 1.000 120.010 119.070 -0.100 0.000 2.897 139 H HA 0.080 4.637 4.556 0.001 0.000 0.347 139 H C -1.525 173.738 175.328 -0.109 0.000 1.068 139 H CA -0.982 55.004 56.048 -0.103 0.000 1.426 139 H CB 1.191 30.868 29.762 -0.142 0.000 1.410 139 H HN 0.095 nan 8.280 nan 0.000 0.597 140 P HA -0.079 nan 4.420 nan 0.000 0.222 140 P C 0.811 178.148 177.300 0.062 0.000 1.147 140 P CA 1.273 64.341 63.100 -0.053 0.000 0.790 140 P CB 0.075 31.695 31.700 -0.132 0.000 0.780 141 A N -0.273 122.726 122.820 0.299 0.000 2.208 141 A HA 0.054 4.375 4.320 0.001 0.000 0.209 141 A C 1.435 178.980 177.584 -0.067 0.000 1.161 141 A CA 0.160 52.245 52.037 0.080 0.000 0.782 141 A CB -0.924 18.086 19.000 0.015 0.000 0.816 141 A HN 0.243 nan 8.150 nan 0.000 0.477 142 S N -0.413 115.244 115.700 -0.071 0.000 2.537 142 S HA 0.197 4.668 4.470 0.001 0.000 0.286 142 S C 0.891 175.375 174.600 -0.193 0.000 1.299 142 S CA -0.190 57.890 58.200 -0.199 0.000 1.067 142 S CB 0.195 63.265 63.200 -0.216 0.000 0.864 142 S HN 0.402 nan 8.310 nan 0.000 0.494 143 I N 4.355 124.782 120.570 -0.239 0.000 3.427 143 I HA 0.317 4.488 4.170 0.001 0.000 0.288 143 I C 0.907 176.882 176.117 -0.236 0.000 1.249 143 I CA 1.054 62.236 61.300 -0.198 0.000 1.421 143 I CB -0.332 37.568 38.000 -0.167 0.000 1.086 143 I HN 1.000 nan 8.210 nan 0.000 0.448 144 G N 0.156 108.727 108.800 -0.380 0.000 2.662 144 G HA2 -0.186 3.775 3.960 0.001 0.000 0.686 144 G HA3 -0.186 3.775 3.960 0.001 0.000 0.686 144 G C -0.695 173.894 174.900 -0.519 0.000 1.271 144 G CA -0.807 44.018 45.100 -0.459 0.000 0.816 144 G HN 0.028 nan 8.290 nan 0.000 0.608 145 F N 1.933 121.770 119.950 -0.188 0.000 2.384 145 F HA 0.577 5.105 4.527 0.001 0.000 0.338 145 F C -0.436 175.258 175.800 -0.178 0.000 1.103 145 F CA -1.489 56.328 58.000 -0.305 0.000 1.157 145 F CB 0.777 39.602 39.000 -0.291 0.000 1.167 145 F HN 0.454 nan 8.300 nan 0.000 0.529 146 P HA 0.267 nan 4.420 nan 0.000 0.276 146 P C -2.778 174.569 177.300 0.078 0.000 1.261 146 P CA -1.617 61.524 63.100 0.067 0.000 0.800 146 P CB -0.022 31.712 31.700 0.057 0.000 1.066 147 P HA -0.049 nan 4.420 nan 0.000 0.264 147 P C -0.450 176.826 177.300 -0.040 0.000 1.183 147 P CA 0.719 63.724 63.100 -0.159 0.000 0.763 147 P CB -0.345 31.195 31.700 -0.266 0.000 0.807 148 Y N -2.149 118.188 120.300 0.061 0.000 4.894 148 Y HA -0.302 4.249 4.550 0.001 0.000 0.270 148 Y C 1.131 177.046 175.900 0.025 0.000 0.930 148 Y CA 0.534 58.654 58.100 0.034 0.000 1.814 148 Y CB -2.010 36.461 38.460 0.019 0.000 1.235 148 Y HN 0.542 nan 8.280 nan 0.000 0.480 149 H N 3.967 123.063 119.070 0.043 0.000 2.764 149 H HA 0.174 4.730 4.556 0.001 0.000 0.341 149 H C -2.270 172.954 175.328 -0.172 0.000 1.072 149 H CA -1.201 54.808 56.048 -0.066 0.000 1.444 149 H CB 1.101 30.842 29.762 -0.036 0.000 1.458 149 H HN -0.060 nan 8.280 nan 0.000 0.572 150 P HA 0.053 nan 4.420 nan 0.000 0.266 150 P C -2.483 174.601 177.300 -0.360 0.000 1.195 150 P CA -0.885 62.079 63.100 -0.227 0.000 0.768 150 P CB 0.030 31.527 31.700 -0.338 0.000 0.838 151 P HA 0.175 nan 4.420 nan 0.000 0.271 151 P C -0.730 176.356 177.300 -0.357 0.000 1.218 151 P CA 0.386 63.214 63.100 -0.453 0.000 0.780 151 P CB 0.689 32.321 31.700 -0.114 0.000 0.901 152 M N 1.896 121.256 119.600 -0.399 0.000 2.501 152 M HA 0.422 4.903 4.480 0.001 0.000 0.293 152 M C 1.009 177.473 176.300 0.274 0.000 1.192 152 M CA -0.592 54.736 55.300 0.046 0.000 0.886 152 M CB 3.477 36.139 32.600 0.104 0.000 1.710 152 M HN 0.258 nan 8.290 nan 0.000 0.457 153 R N -0.244 120.416 120.500 0.267 0.000 2.580 153 R HA 0.247 4.588 4.340 0.001 0.000 0.169 153 R C 0.232 176.704 176.300 0.287 0.000 1.399 153 R CA 0.498 56.744 56.100 0.244 0.000 1.206 153 R CB 0.230 30.627 30.300 0.162 0.000 1.215 153 R HN 0.832 nan 8.270 nan 0.000 0.486 154 T N -0.475 114.247 114.554 0.280 0.000 2.913 154 T HA 0.413 4.764 4.350 0.001 0.000 0.297 154 T C -0.406 174.683 174.700 0.647 0.000 1.029 154 T CA -0.278 62.037 62.100 0.358 0.000 1.104 154 T CB 1.127 70.074 68.868 0.133 0.000 0.964 154 T HN 0.130 nan 8.240 nan 0.000 0.532 155 F N 2.523 122.761 119.950 0.480 0.000 2.596 155 F HA 0.625 5.152 4.527 -0.000 0.000 0.311 155 F C -2.138 173.755 175.800 0.155 0.000 1.116 155 F CA -1.579 56.618 58.000 0.328 0.000 0.957 155 F CB 1.868 40.985 39.000 0.195 0.000 1.250 155 F HN 0.701 nan 8.300 nan 0.000 0.444 156 L N 5.562 126.263 121.223 -0.871 0.000 2.441 156 L HA 0.929 5.270 4.340 0.001 0.000 0.270 156 L C -1.075 175.175 176.870 -1.034 0.000 0.973 156 L CA -0.187 54.153 54.840 -0.833 0.000 0.842 156 L CB 1.630 43.077 42.059 -1.020 0.000 1.239 156 L HN 0.762 nan 8.230 nan 0.000 0.406 157 G N 3.731 112.073 108.800 -0.764 0.000 2.571 157 G HA2 0.720 4.681 3.960 0.001 0.000 0.304 157 G HA3 0.720 4.681 3.960 0.001 0.000 0.304 157 G C -1.566 173.283 174.900 -0.084 0.000 1.314 157 G CA -0.215 44.648 45.100 -0.396 0.000 0.975 157 G HN 1.196 nan 8.290 nan 0.000 0.485 158 V N -1.252 118.656 119.914 -0.011 0.000 3.049 158 V HA 0.873 4.994 4.120 0.001 0.000 0.309 158 V C -2.785 173.341 176.094 0.055 0.000 1.148 158 V CA -2.542 59.768 62.300 0.017 0.000 0.990 158 V CB 2.490 34.306 31.823 -0.013 0.000 1.039 158 V HN 0.674 nan 8.190 nan 0.000 0.430 159 P HA 0.305 nan 4.420 nan 0.000 0.274 159 P C -0.644 176.693 177.300 0.062 0.000 1.231 159 P CA -0.135 63.002 63.100 0.063 0.000 0.790 159 P CB 1.546 33.281 31.700 0.058 0.000 0.951 160 V N 4.399 124.357 119.914 0.073 0.000 2.333 160 V HA 0.362 4.483 4.120 0.001 0.000 0.274 160 V C 0.744 176.954 176.094 0.194 0.000 1.028 160 V CA -0.211 62.148 62.300 0.098 0.000 0.851 160 V CB 0.197 32.069 31.823 0.081 0.000 1.000 160 V HN 0.528 nan 8.190 nan 0.000 0.456 161 R N 3.259 123.872 120.500 0.189 0.000 2.808 161 R HA 0.812 5.153 4.340 0.001 0.000 0.272 161 R C -1.740 174.716 176.300 0.260 0.000 0.995 161 R CA -0.904 55.355 56.100 0.265 0.000 0.917 161 R CB 2.812 33.200 30.300 0.147 0.000 1.217 161 R HN 0.389 nan 8.270 nan 0.000 0.471 162 V N 3.235 123.369 119.914 0.366 0.000 2.443 162 V HA 0.353 4.474 4.120 0.001 0.000 0.293 162 V C 0.498 176.705 176.094 0.188 0.000 1.021 162 V CA -0.594 61.846 62.300 0.233 0.000 0.848 162 V CB 1.184 33.142 31.823 0.225 0.000 0.998 162 V HN 0.817 nan 8.190 nan 0.000 0.424 163 R N 2.547 123.114 120.500 0.112 0.000 3.883 163 R HA -0.242 4.099 4.340 0.001 0.000 0.407 163 R C 0.265 176.612 176.300 0.079 0.000 0.242 163 R CA 1.766 57.915 56.100 0.082 0.000 1.306 163 R CB -0.889 29.456 30.300 0.075 0.000 0.973 163 R HN 0.695 nan 8.270 nan 0.000 0.574 164 D N 1.171 121.611 120.400 0.065 0.000 2.360 164 D HA 0.078 4.719 4.640 0.001 0.000 0.210 164 D C 0.089 176.409 176.300 0.034 0.000 1.047 164 D CA 0.311 54.340 54.000 0.048 0.000 0.854 164 D CB 0.048 40.869 40.800 0.035 0.000 0.936 164 D HN 0.238 nan 8.370 nan 0.000 0.514 165 E N 0.679 120.900 120.200 0.035 0.000 2.316 165 E HA 0.182 4.533 4.350 0.001 0.000 0.275 165 E C -0.593 175.899 176.600 -0.179 0.000 1.029 165 E CA -0.040 56.303 56.400 -0.095 0.000 0.871 165 E CB 0.776 30.438 29.700 -0.064 0.000 1.022 165 E HN -0.196 nan 8.360 nan 0.000 0.418 166 S N 3.289 118.800 115.700 -0.315 0.000 2.489 166 S HA 0.394 4.865 4.470 0.001 0.000 0.291 166 S C -0.415 173.917 174.600 -0.446 0.000 1.151 166 S CA -0.548 57.555 58.200 -0.162 0.000 1.082 166 S CB 0.364 63.622 63.200 0.096 0.000 1.019 166 S HN 0.528 nan 8.310 nan 0.000 0.492 167 F N 2.425 122.417 119.950 0.069 0.000 2.798 167 F HA 0.492 5.019 4.527 0.001 0.000 0.328 167 F C 1.202 176.963 175.800 -0.064 0.000 1.098 167 F CA 0.344 58.370 58.000 0.045 0.000 1.172 167 F CB 1.023 40.042 39.000 0.030 0.000 1.072 167 F HN 0.806 nan 8.300 nan 0.000 0.555 168 G N 0.099 108.846 108.800 -0.090 0.000 2.356 168 G HA2 0.382 4.343 3.960 0.001 0.000 0.266 168 G HA3 0.382 4.343 3.960 0.001 0.000 0.266 168 G C -1.250 173.498 174.900 -0.253 0.000 1.312 168 G CA -0.244 44.513 45.100 -0.572 0.000 0.922 168 G HN 0.134 nan 8.290 nan 0.000 0.480 169 T N -2.338 112.153 114.554 -0.105 0.000 2.900 169 T HA 0.711 5.062 4.350 0.001 0.000 0.303 169 T C -1.492 173.312 174.700 0.172 0.000 1.142 169 T CA -0.622 61.550 62.100 0.120 0.000 1.007 169 T CB 2.098 71.134 68.868 0.279 0.000 1.156 169 T HN 1.756 nan 8.240 nan 0.000 0.490 170 L N 3.031 124.348 121.223 0.157 0.000 2.409 170 L HA 0.826 5.167 4.340 0.001 0.000 0.272 170 L C -1.742 175.173 176.870 0.075 0.000 0.980 170 L CA -0.802 54.056 54.840 0.029 0.000 0.826 170 L CB 1.205 43.245 42.059 -0.033 0.000 1.268 170 L HN 0.899 nan 8.230 nan 0.000 0.407 171 Y N 4.088 124.340 120.300 -0.080 0.000 2.571 171 Y HA 0.860 5.410 4.550 0.001 0.000 0.341 171 Y C -1.982 173.803 175.900 -0.191 0.000 1.076 171 Y CA -1.557 56.400 58.100 -0.239 0.000 1.029 171 Y CB 1.215 39.551 38.460 -0.207 0.000 1.308 171 Y HN 0.358 nan 8.280 nan 0.000 0.461 172 L N 2.781 123.871 121.223 -0.223 0.000 2.388 172 L HA 0.784 5.125 4.340 0.001 0.000 0.264 172 L C -0.369 176.505 176.870 0.007 0.000 0.998 172 L CA -0.580 54.173 54.840 -0.145 0.000 0.817 172 L CB 2.163 43.999 42.059 -0.371 0.000 1.338 172 L HN 1.064 nan 8.230 nan 0.000 0.414 173 T N -3.028 111.744 114.554 0.364 0.000 2.896 173 T HA 0.593 4.944 4.350 0.001 0.000 0.297 173 T C -0.811 174.241 174.700 0.587 0.000 1.108 173 T CA -0.577 61.874 62.100 0.585 0.000 1.004 173 T CB 2.164 71.378 68.868 0.576 0.000 1.159 173 T HN 0.488 nan 8.240 nan 0.000 0.499 174 D N 0.324 121.001 120.400 0.462 0.000 2.848 174 D HA -0.123 4.518 4.640 0.001 0.000 0.245 174 D C -0.085 176.229 176.300 0.024 0.000 1.122 174 D CA 0.785 54.905 54.000 0.200 0.000 0.769 174 D CB -0.782 40.166 40.800 0.246 0.000 1.025 174 D HN 0.854 nan 8.370 nan 0.000 0.423 175 K N 0.269 120.506 120.400 -0.271 0.000 2.511 175 K HA -0.028 4.293 4.320 0.001 0.000 0.277 175 K C 1.715 178.203 176.600 -0.186 0.000 1.025 175 K CA 1.170 57.223 56.287 -0.389 0.000 1.112 175 K CB 0.480 32.449 32.500 -0.886 0.000 0.859 175 K HN 0.348 nan 8.250 nan 0.000 0.485 176 T N 0.534 115.018 114.554 -0.116 0.000 2.929 176 T HA -0.160 4.191 4.350 0.001 0.000 0.271 176 T C 1.101 175.756 174.700 -0.075 0.000 1.085 176 T CA 1.297 63.348 62.100 -0.083 0.000 1.125 176 T CB -0.307 68.521 68.868 -0.067 0.000 0.874 176 T HN 0.753 nan 8.240 nan 0.000 0.494 177 N N 1.446 120.092 118.700 -0.089 0.000 2.383 177 N HA 0.226 4.966 4.740 0.001 0.000 0.192 177 N C 1.507 176.977 175.510 -0.066 0.000 1.141 177 N CA 0.430 53.439 53.050 -0.068 0.000 0.851 177 N CB -0.607 37.841 38.487 -0.064 0.000 0.976 177 N HN 0.604 nan 8.380 nan 0.000 0.465 178 G N -0.836 107.917 108.800 -0.078 0.000 2.189 178 G HA2 -0.296 3.665 3.960 0.001 0.000 0.267 178 G HA3 -0.296 3.665 3.960 0.001 0.000 0.267 178 G C -0.164 174.690 174.900 -0.077 0.000 0.975 178 G CA 0.308 45.371 45.100 -0.061 0.000 0.644 178 G HN 0.419 nan 8.290 nan 0.000 0.537 179 Q N 0.231 119.960 119.800 -0.118 0.000 2.212 179 Q HA 0.508 4.849 4.340 0.001 0.000 0.238 179 Q C -2.249 173.646 176.000 -0.176 0.000 0.955 179 Q CA -1.855 53.881 55.803 -0.113 0.000 0.906 179 Q CB 0.839 29.520 28.738 -0.095 0.000 1.215 179 Q HN 0.215 nan 8.270 nan 0.000 0.478 180 P HA 0.097 nan 4.420 nan 0.000 0.272 180 P C -0.584 176.642 177.300 -0.123 0.000 1.223 180 P CA -0.161 62.895 63.100 -0.074 0.000 0.784 180 P CB 0.265 31.982 31.700 0.028 0.000 0.923 181 F N 0.306 120.285 119.950 0.048 0.000 2.563 181 F HA 0.090 4.622 4.527 0.008 0.000 0.363 181 F C 1.684 177.499 175.800 0.025 0.000 1.123 181 F CA 0.657 58.675 58.000 0.029 0.000 1.307 181 F CB -0.058 38.955 39.000 0.021 0.000 1.115 181 F HN 0.242 nan 8.300 nan 0.000 0.592 182 S N 0.937 116.758 115.700 0.201 0.000 2.693 182 S HA 0.244 4.715 4.470 0.001 0.000 0.276 182 S C 0.678 175.338 174.600 0.100 0.000 1.192 182 S CA -0.829 57.437 58.200 0.111 0.000 0.994 182 S CB 1.203 64.447 63.200 0.073 0.000 1.012 182 S HN 0.555 nan 8.310 nan 0.000 0.550 183 D N 0.914 121.353 120.400 0.066 0.000 2.123 183 D HA -0.090 4.551 4.640 0.001 0.000 0.196 183 D C 1.258 177.582 176.300 0.040 0.000 0.992 183 D CA 1.454 55.483 54.000 0.049 0.000 0.833 183 D CB -0.468 40.354 40.800 0.037 0.000 0.954 183 D HN 0.603 nan 8.370 nan 0.000 0.455 184 D N 0.611 121.035 120.400 0.039 0.000 2.144 184 D HA -0.114 4.527 4.640 0.001 0.000 0.199 184 D C 1.538 177.857 176.300 0.031 0.000 0.984 184 D CA 0.774 54.791 54.000 0.029 0.000 0.834 184 D CB -0.241 40.575 40.800 0.025 0.000 0.955 184 D HN 0.173 nan 8.370 nan 0.000 0.465 185 D N 0.558 120.992 120.400 0.057 0.000 2.104 185 D HA -0.165 4.476 4.640 0.001 0.000 0.194 185 D C 1.906 178.210 176.300 0.006 0.000 0.994 185 D CA 0.811 54.848 54.000 0.062 0.000 0.830 185 D CB -0.278 40.629 40.800 0.177 0.000 0.959 185 D HN 0.403 nan 8.370 nan 0.000 0.452 186 E N 0.515 120.723 120.200 0.013 0.000 2.051 186 E HA -0.148 4.203 4.350 0.001 0.000 0.192 186 E C 2.121 178.711 176.600 -0.016 0.000 0.991 186 E CA 0.856 57.247 56.400 -0.016 0.000 0.799 186 E CB 0.144 29.849 29.700 0.009 0.000 0.748 186 E HN 0.001 nan 8.360 nan 0.000 0.449 187 V N 1.335 121.248 119.914 -0.001 0.000 2.343 187 V HA -0.255 3.866 4.120 0.001 0.000 0.247 187 V C 2.453 178.540 176.094 -0.012 0.000 1.051 187 V CA 1.629 63.928 62.300 -0.003 0.000 1.036 187 V CB -0.545 31.280 31.823 0.004 0.000 0.654 187 V HN 0.362 nan 8.190 nan 0.000 0.451 188 L N 0.035 121.249 121.223 -0.015 0.000 2.017 188 L HA -0.101 4.240 4.340 0.001 0.000 0.208 188 L C 2.344 179.191 176.870 -0.038 0.000 1.073 188 L CA 1.949 56.775 54.840 -0.023 0.000 0.745 188 L CB -0.557 41.489 42.059 -0.021 0.000 0.894 188 L HN 0.112 nan 8.230 nan 0.000 0.432 189 V N -0.232 119.650 119.914 -0.054 0.000 2.407 189 V HA -0.297 3.824 4.120 0.001 0.000 0.248 189 V C 2.599 178.661 176.094 -0.053 0.000 1.055 189 V CA 1.955 64.210 62.300 -0.075 0.000 1.049 189 V CB -0.709 31.040 31.823 -0.124 0.000 0.662 189 V HN 0.574 nan 8.190 nan 0.000 0.455 190 Q N -0.167 119.611 119.800 -0.037 0.000 2.084 190 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 190 Q C 2.443 178.434 176.000 -0.016 0.000 0.978 190 Q CA 1.846 57.637 55.803 -0.020 0.000 0.844 190 Q CB -0.403 28.330 28.738 -0.009 0.000 0.898 190 Q HN 0.682 nan 8.270 nan 0.000 0.426 191 A N 0.709 123.518 122.820 -0.019 0.000 1.898 191 A HA -0.138 4.183 4.320 0.001 0.000 0.216 191 A C 2.040 179.609 177.584 -0.024 0.000 1.181 191 A CA 1.023 53.050 52.037 -0.017 0.000 0.620 191 A CB -0.575 18.415 19.000 -0.017 0.000 0.819 191 A HN 0.283 nan 8.150 nan 0.000 0.442 192 L N -0.905 120.298 121.223 -0.033 0.000 2.141 192 L HA -0.139 4.202 4.340 0.001 0.000 0.209 192 L C 3.027 179.874 176.870 -0.038 0.000 1.094 192 L CA 0.854 55.670 54.840 -0.040 0.000 0.763 192 L CB -0.391 41.637 42.059 -0.052 0.000 0.908 192 L HN 0.439 nan 8.230 nan 0.000 0.437 193 A N -0.080 122.721 122.820 -0.032 0.000 1.930 193 A HA -0.125 4.196 4.320 0.001 0.000 0.217 193 A C 2.515 180.094 177.584 -0.009 0.000 1.175 193 A CA 1.509 53.535 52.037 -0.018 0.000 0.627 193 A CB -0.567 18.429 19.000 -0.007 0.000 0.815 193 A HN 0.385 nan 8.150 nan 0.000 0.443 194 A N -0.044 122.771 122.820 -0.008 0.000 1.933 194 A HA 0.167 4.488 4.320 0.001 0.000 0.218 194 A C 2.478 180.046 177.584 -0.027 0.000 1.175 194 A CA 1.982 54.016 52.037 -0.005 0.000 0.628 194 A CB -0.932 18.068 19.000 -0.001 0.000 0.814 194 A HN 1.007 nan 8.150 nan 0.000 0.444 195 A N -0.117 122.682 122.820 -0.035 0.000 1.902 195 A HA 0.178 4.499 4.320 0.001 0.000 0.217 195 A C 2.493 180.037 177.584 -0.067 0.000 1.181 195 A CA 1.983 53.990 52.037 -0.049 0.000 0.623 195 A CB -0.988 17.986 19.000 -0.044 0.000 0.818 195 A HN 1.054 nan 8.150 nan 0.000 0.443 196 A N -0.405 122.379 122.820 -0.060 0.000 1.933 196 A HA 0.098 4.419 4.320 0.001 0.000 0.218 196 A C 2.391 179.910 177.584 -0.110 0.000 1.175 196 A CA 1.963 53.957 52.037 -0.072 0.000 0.628 196 A CB -1.360 17.611 19.000 -0.048 0.000 0.814 196 A HN 0.714 nan 8.150 nan 0.000 0.444 197 G N 0.094 108.837 108.800 -0.096 0.000 2.421 197 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 197 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 197 G C 1.525 176.225 174.900 -0.334 0.000 1.171 197 G CA 1.113 46.100 45.100 -0.188 0.000 0.775 197 G HN 0.478 nan 8.290 nan 0.000 0.543 198 I N 1.484 121.942 120.570 -0.186 0.000 2.208 198 I HA -0.242 3.929 4.170 0.001 0.000 0.245 198 I C 3.302 179.305 176.117 -0.190 0.000 1.097 198 I CA 1.108 62.307 61.300 -0.167 0.000 1.363 198 I CB -0.219 37.725 38.000 -0.094 0.000 1.051 198 I HN 0.257 nan 8.210 nan 0.000 0.413 199 A N 0.326 123.045 122.820 -0.167 0.000 1.877 199 A HA -0.155 4.166 4.320 0.001 0.000 0.216 199 A C 2.427 179.901 177.584 -0.182 0.000 1.186 199 A CA 1.924 53.872 52.037 -0.149 0.000 0.620 199 A CB -1.007 17.923 19.000 -0.118 0.000 0.822 199 A HN 0.234 nan 8.150 nan 0.000 0.443 200 V N -0.101 119.665 119.914 -0.247 0.000 2.295 200 V HA -0.232 3.889 4.120 0.001 0.000 0.246 200 V C 3.067 178.957 176.094 -0.341 0.000 1.049 200 V CA 1.933 64.083 62.300 -0.250 0.000 1.024 200 V CB -1.320 30.374 31.823 -0.215 0.000 0.648 200 V HN 0.621 nan 8.190 nan 0.000 0.447 201 A N 0.453 122.880 122.820 -0.655 0.000 1.908 201 A HA -0.273 4.048 4.320 0.001 0.000 0.218 201 A C 1.983 179.478 177.584 -0.148 0.000 1.181 201 A CA 2.530 54.269 52.037 -0.496 0.000 0.627 201 A CB -0.751 17.927 19.000 -0.536 0.000 0.818 201 A HN 0.667 nan 8.150 nan 0.000 0.445 202 N N -0.658 117.963 118.700 -0.132 0.000 2.424 202 N HA 0.226 4.967 4.740 0.001 0.000 0.178 202 N C 1.652 177.170 175.510 0.013 0.000 1.060 202 N CA 0.767 53.796 53.050 -0.035 0.000 0.901 202 N CB -0.079 38.383 38.487 -0.042 0.000 0.979 202 N HN 0.467 nan 8.380 nan 0.000 0.451 203 A N 1.255 124.058 122.820 -0.029 0.000 1.872 203 A HA -0.024 4.297 4.320 0.001 0.000 0.214 203 A C 2.070 179.704 177.584 0.083 0.000 1.187 203 A CA 0.856 52.894 52.037 0.002 0.000 0.614 203 A CB -0.227 18.744 19.000 -0.048 0.000 0.826 203 A HN 0.115 nan 8.150 nan 0.000 0.442 204 R N -0.512 120.025 120.500 0.062 0.000 2.094 204 R HA -0.166 4.175 4.340 0.001 0.000 0.239 204 R C 2.094 178.457 176.300 0.105 0.000 1.137 204 R CA 1.796 57.956 56.100 0.099 0.000 0.943 204 R CB -0.750 29.626 30.300 0.127 0.000 0.850 204 R HN 0.515 nan 8.270 nan 0.000 0.433 205 L N -0.862 120.418 121.223 0.095 0.000 2.042 205 L HA -0.243 4.098 4.340 0.001 0.000 0.210 205 L C 2.417 179.339 176.870 0.087 0.000 1.076 205 L CA 1.459 56.348 54.840 0.081 0.000 0.749 205 L CB -0.590 41.510 42.059 0.068 0.000 0.893 205 L HN 0.193 nan 8.230 nan 0.000 0.432 206 Y N 0.515 120.816 120.300 0.002 0.000 2.097 206 Y HA -0.228 4.323 4.550 0.002 0.000 0.282 206 Y C 1.983 177.886 175.900 0.005 0.000 1.152 206 Y CA 1.118 59.217 58.100 -0.001 0.000 1.136 206 Y CB 0.063 38.517 38.460 -0.010 0.000 0.975 206 Y HN 0.203 nan 8.280 nan 0.000 0.498 207 Q N 0.000 119.934 119.800 0.224 0.000 2.315 207 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 207 Q CA 0.000 55.888 55.803 0.141 0.000 1.022 207 Q CB 0.000 28.816 28.738 0.130 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481