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 2w3f_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 IAVANARL 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 3.962 3.960 0.003 0.000 0.244 58 G C 0.000 175.005 174.900 0.175 0.000 0.946 58 G CA 0.000 45.157 45.100 0.095 0.000 0.502 59 A N 0.049 122.943 122.820 0.123 0.000 2.425 59 A HA 0.561 4.883 4.320 0.003 0.000 0.242 59 A C 0.702 178.307 177.584 0.035 0.000 1.077 59 A CA 0.326 52.427 52.037 0.106 0.000 0.781 59 A CB 0.152 19.174 19.000 0.037 0.000 1.020 59 A HN 1.016 nan 8.150 nan 0.000 0.494 60 M N 0.990 120.500 119.600 -0.150 0.000 2.245 60 M HA 0.063 4.545 4.480 0.003 0.000 0.330 60 M C 0.314 176.525 176.300 -0.147 0.000 1.098 60 M CA 0.037 55.148 55.300 -0.313 0.000 1.172 60 M CB 0.179 32.450 32.600 -0.549 0.000 1.467 60 M HN 0.863 nan 8.290 nan 0.000 0.454 61 D N 4.275 124.601 120.400 -0.123 0.000 2.586 61 D HA -0.013 4.629 4.640 0.003 0.000 0.234 61 D C -1.981 174.263 176.300 -0.093 0.000 1.132 61 D CA -0.712 53.236 54.000 -0.086 0.000 0.860 61 D CB 0.863 41.615 40.800 -0.080 0.000 1.159 61 D HN 0.289 nan 8.370 nan 0.000 0.490 62 P HA -0.148 nan 4.420 nan 0.000 0.216 62 P C 0.653 177.911 177.300 -0.071 0.000 1.153 62 P CA 0.975 64.034 63.100 -0.068 0.000 0.858 62 P CB 0.173 31.843 31.700 -0.050 0.000 0.789 63 D N -0.891 119.471 120.400 -0.064 0.000 2.097 63 D HA -0.127 4.515 4.640 0.003 0.000 0.197 63 D C 1.942 178.197 176.300 -0.074 0.000 0.984 63 D CA 0.942 54.905 54.000 -0.062 0.000 0.826 63 D CB -0.712 40.056 40.800 -0.053 0.000 0.973 63 D HN 0.030 nan 8.370 nan 0.000 0.460 64 L N 1.587 122.757 121.223 -0.088 0.000 2.012 64 L HA -0.180 4.162 4.340 0.003 0.000 0.210 64 L C 2.201 179.003 176.870 -0.114 0.000 1.073 64 L CA 1.850 56.627 54.840 -0.105 0.000 0.748 64 L CB -0.568 41.415 42.059 -0.126 0.000 0.891 64 L HN -0.016 nan 8.230 nan 0.000 0.431 65 E N -0.863 119.262 120.200 -0.126 0.000 2.077 65 E HA -0.237 4.115 4.350 0.003 0.000 0.193 65 E C 2.094 178.629 176.600 -0.108 0.000 0.989 65 E CA 1.129 57.450 56.400 -0.132 0.000 0.800 65 E CB -0.190 29.427 29.700 -0.139 0.000 0.746 65 E HN 0.612 nan 8.360 nan 0.000 0.452 66 A N 0.235 123.000 122.820 -0.091 0.000 1.908 66 A HA -0.183 4.139 4.320 0.003 0.000 0.218 66 A C 2.371 179.912 177.584 -0.071 0.000 1.181 66 A CA 2.080 54.069 52.037 -0.079 0.000 0.627 66 A CB -0.937 18.023 19.000 -0.067 0.000 0.818 66 A HN 0.338 nan 8.150 nan 0.000 0.445 67 T N 0.521 115.033 114.554 -0.069 0.000 2.737 67 T HA -0.063 4.289 4.350 0.003 0.000 0.265 67 T C 1.822 176.486 174.700 -0.060 0.000 1.038 67 T CA 1.426 63.491 62.100 -0.058 0.000 1.144 67 T CB -0.373 68.460 68.868 -0.058 0.000 0.866 67 T HN 0.373 nan 8.240 nan 0.000 0.434 68 L N 0.355 121.532 121.223 -0.075 0.000 2.046 68 L HA -0.070 4.272 4.340 0.003 0.000 0.208 68 L C 2.928 179.749 176.870 -0.082 0.000 1.077 68 L CA 1.395 56.189 54.840 -0.077 0.000 0.747 68 L CB -0.525 41.480 42.059 -0.090 0.000 0.896 68 L HN 0.171 nan 8.230 nan 0.000 0.432 69 R N 0.019 120.462 120.500 -0.094 0.000 2.075 69 R HA -0.113 4.229 4.340 0.003 0.000 0.232 69 R C 2.459 178.731 176.300 -0.047 0.000 1.126 69 R CA 1.285 57.325 56.100 -0.099 0.000 0.963 69 R CB -0.469 29.758 30.300 -0.122 0.000 0.858 69 R HN 0.341 nan 8.270 nan 0.000 0.435 70 A N 1.267 124.067 122.820 -0.035 0.000 1.933 70 A HA -0.150 4.172 4.320 0.003 0.000 0.218 70 A C 2.138 179.734 177.584 0.019 0.000 1.175 70 A CA 1.236 53.279 52.037 0.010 0.000 0.628 70 A CB -0.465 18.530 19.000 -0.008 0.000 0.814 70 A HN 0.186 nan 8.150 nan 0.000 0.444 71 I N -0.578 119.982 120.570 -0.017 0.000 2.252 71 I HA -0.206 3.966 4.170 0.003 0.000 0.245 71 I C 2.350 178.444 176.117 -0.038 0.000 1.102 71 I CA 1.042 62.325 61.300 -0.028 0.000 1.385 71 I CB -0.287 37.692 38.000 -0.035 0.000 1.064 71 I HN 0.156 nan 8.210 nan 0.000 0.414 72 V N 0.497 120.384 119.914 -0.044 0.000 2.287 72 V HA -0.356 3.766 4.120 0.003 0.000 0.248 72 V C 2.519 178.599 176.094 -0.024 0.000 1.053 72 V CA 2.454 64.718 62.300 -0.059 0.000 1.027 72 V CB -0.933 30.834 31.823 -0.094 0.000 0.646 72 V HN 0.499 nan 8.190 nan 0.000 0.447 73 H N 0.205 119.230 119.070 -0.076 0.000 2.353 73 H HA -0.123 4.435 4.556 0.003 0.000 0.300 73 H C 2.457 177.759 175.328 -0.044 0.000 1.090 73 H CA 2.034 58.046 56.048 -0.059 0.000 1.327 73 H CB -0.220 29.506 29.762 -0.061 0.000 1.383 73 H HN 0.333 nan 8.280 nan 0.000 0.508 74 S N -0.211 115.388 115.700 -0.169 0.000 2.356 74 S HA -0.145 4.327 4.470 0.003 0.000 0.223 74 S C 2.389 176.892 174.600 -0.162 0.000 1.032 74 S CA 0.956 59.043 58.200 -0.188 0.000 1.005 74 S CB -0.622 62.533 63.200 -0.075 0.000 0.867 74 S HN 0.680 nan 8.310 nan 0.000 0.449 75 A N 1.056 123.808 122.820 -0.114 0.000 1.877 75 A HA -0.122 4.200 4.320 0.003 0.000 0.216 75 A C 2.335 179.865 177.584 -0.091 0.000 1.186 75 A CA 2.159 54.141 52.037 -0.093 0.000 0.620 75 A CB -1.331 17.617 19.000 -0.087 0.000 0.822 75 A HN 0.501 nan 8.150 nan 0.000 0.443 76 T N -0.791 113.700 114.554 -0.106 0.000 2.737 76 T HA -0.116 4.236 4.350 0.003 0.000 0.265 76 T C 2.291 176.936 174.700 -0.092 0.000 1.038 76 T CA 1.619 63.679 62.100 -0.066 0.000 1.144 76 T CB -0.406 68.439 68.868 -0.039 0.000 0.866 76 T HN 0.483 nan 8.240 nan 0.000 0.434 77 S N 0.661 116.225 115.700 -0.227 0.000 2.359 77 S HA -0.012 4.460 4.470 0.003 0.000 0.224 77 S C 1.975 176.506 174.600 -0.114 0.000 1.035 77 S CA 1.029 59.096 58.200 -0.223 0.000 1.018 77 S CB -0.454 62.490 63.200 -0.428 0.000 0.876 77 S HN 0.383 nan 8.310 nan 0.000 0.448 78 L N 1.247 122.409 121.223 -0.102 0.000 2.179 78 L HA 0.061 4.403 4.340 0.003 0.000 0.208 78 L C 2.106 178.972 176.870 -0.006 0.000 1.096 78 L CA 0.935 55.744 54.840 -0.052 0.000 0.779 78 L CB -0.296 41.732 42.059 -0.052 0.000 0.922 78 L HN 0.392 nan 8.230 nan 0.000 0.443 79 V N -4.209 115.721 119.914 0.026 0.000 3.633 79 V HA 0.076 4.198 4.120 0.003 0.000 0.283 79 V C -0.017 176.153 176.094 0.126 0.000 1.305 79 V CA -0.194 62.173 62.300 0.112 0.000 1.153 79 V CB -0.776 31.164 31.823 0.195 0.000 0.950 79 V HN 0.458 nan 8.190 nan 0.000 0.432 80 D N 0.482 120.912 120.400 0.049 0.000 2.689 80 D HA -0.167 4.475 4.640 0.003 0.000 0.237 80 D C 0.443 176.766 176.300 0.039 0.000 1.148 80 D CA 1.315 55.324 54.000 0.015 0.000 0.656 80 D CB -1.425 39.365 40.800 -0.016 0.000 1.050 80 D HN 1.003 nan 8.370 nan 0.000 0.426 81 A N -0.076 122.809 122.820 0.109 0.000 2.316 81 A HA 0.551 4.873 4.320 0.003 0.000 0.284 81 A C 1.379 178.972 177.584 0.014 0.000 1.115 81 A CA -0.330 51.807 52.037 0.167 0.000 0.812 81 A CB 1.255 20.434 19.000 0.299 0.000 1.064 81 A HN 0.107 nan 8.150 nan 0.000 0.489 82 R N 0.280 120.744 120.500 -0.061 0.000 2.093 82 R HA 0.052 4.394 4.340 0.003 0.000 0.224 82 R C -0.819 175.187 176.300 -0.491 0.000 1.101 82 R CA 1.478 57.366 56.100 -0.353 0.000 0.979 82 R CB -0.289 29.690 30.300 -0.535 0.000 0.877 82 R HN 0.701 nan 8.270 nan 0.000 0.441 83 Y N -1.878 118.485 120.300 0.104 0.000 2.462 83 Y HA 0.676 5.228 4.550 0.002 0.000 0.346 83 Y C 0.286 176.228 175.900 0.069 0.000 0.976 83 Y CA -0.940 57.212 58.100 0.087 0.000 1.044 83 Y CB 2.422 40.943 38.460 0.103 0.000 1.230 83 Y HN 0.060 nan 8.280 nan 0.000 0.455 84 G N 0.338 109.243 108.800 0.176 0.000 2.667 84 G HA2 0.812 4.774 3.960 0.003 0.000 0.298 84 G HA3 0.812 4.774 3.960 0.003 0.000 0.298 84 G C -1.830 173.019 174.900 -0.086 0.000 1.377 84 G CA -0.735 44.377 45.100 0.021 0.000 0.964 84 G HN 0.862 nan 8.290 nan 0.000 0.493 85 A N 1.259 123.897 122.820 -0.303 0.000 2.606 85 A HA 0.887 5.209 4.320 0.003 0.000 0.293 85 A C -1.098 176.142 177.584 -0.574 0.000 1.082 85 A CA -0.641 51.089 52.037 -0.513 0.000 0.685 85 A CB 2.048 20.698 19.000 -0.585 0.000 1.284 85 A HN 1.166 nan 8.150 nan 0.000 0.408 86 M N 1.530 120.869 119.600 -0.436 0.000 2.326 86 M HA 0.549 5.031 4.480 0.003 0.000 0.292 86 M C -1.525 174.844 176.300 0.115 0.000 1.081 86 M CA -0.359 54.858 55.300 -0.140 0.000 0.919 86 M CB 2.020 34.570 32.600 -0.083 0.000 1.634 86 M HN 0.905 nan 8.290 nan 0.000 0.451 87 E N 3.258 123.696 120.200 0.397 0.000 2.191 87 E HA 0.685 5.037 4.350 0.003 0.000 0.274 87 E C -1.663 175.124 176.600 0.312 0.000 0.948 87 E CA -0.802 55.894 56.400 0.492 0.000 0.802 87 E CB 2.021 32.063 29.700 0.571 0.000 1.137 87 E HN 0.371 nan 8.360 nan 0.000 0.397 88 V N 3.704 123.779 119.914 0.268 0.000 2.604 88 V HA 0.449 4.571 4.120 0.003 0.000 0.305 88 V C -0.352 175.845 176.094 0.171 0.000 1.043 88 V CA -0.709 61.675 62.300 0.139 0.000 0.888 88 V CB 1.335 33.226 31.823 0.114 0.000 0.995 88 V HN 0.904 nan 8.190 nan 0.000 0.429 89 H N 1.397 120.567 119.070 0.166 0.000 2.855 89 H HA 0.687 5.244 4.556 0.003 0.000 0.363 89 H C -1.197 174.229 175.328 0.163 0.000 1.185 89 H CA -0.964 55.164 56.048 0.133 0.000 1.174 89 H CB 2.021 31.832 29.762 0.083 0.000 1.857 89 H HN 0.648 nan 8.280 nan 0.000 0.565 90 D N -0.140 120.449 120.400 0.315 0.000 2.478 90 D HA 0.122 4.764 4.640 0.003 0.000 0.274 90 D C 1.010 177.523 176.300 0.354 0.000 1.234 90 D CA -0.815 53.342 54.000 0.261 0.000 1.069 90 D CB 1.091 41.997 40.800 0.177 0.000 1.113 90 D HN 0.564 nan 8.370 nan 0.000 0.571 91 R N -1.474 119.183 120.500 0.262 0.000 2.189 91 R HA -0.064 4.278 4.340 0.003 0.000 0.223 91 R C 1.256 177.689 176.300 0.222 0.000 1.092 91 R CA 0.975 57.226 56.100 0.252 0.000 0.989 91 R CB -0.103 30.288 30.300 0.151 0.000 0.876 91 R HN 0.402 nan 8.270 nan 0.000 0.457 92 Q N -0.878 119.027 119.800 0.175 0.000 2.320 92 Q HA 0.037 4.379 4.340 0.003 0.000 0.201 92 Q C -0.612 175.464 176.000 0.127 0.000 0.910 92 Q CA 0.274 56.115 55.803 0.063 0.000 0.946 92 Q CB 0.200 28.964 28.738 0.043 0.000 1.062 92 Q HN 0.258 nan 8.270 nan 0.000 0.503 93 H N -1.902 117.199 119.070 0.051 0.000 3.022 93 H HA -0.165 4.393 4.556 0.003 0.000 0.258 93 H C -0.257 175.043 175.328 -0.048 0.000 1.212 93 H CA 0.856 56.847 56.048 -0.095 0.000 1.126 93 H CB -1.522 28.128 29.762 -0.186 0.000 1.267 93 H HN 0.222 nan 8.280 nan 0.000 0.345 94 R N 1.021 121.620 120.500 0.165 0.000 2.265 94 R HA 0.436 4.778 4.340 0.003 0.000 0.314 94 R C -0.188 176.205 176.300 0.154 0.000 1.053 94 R CA -0.517 55.651 56.100 0.115 0.000 0.931 94 R CB 0.749 31.101 30.300 0.086 0.000 1.024 94 R HN 0.027 nan 8.270 nan 0.000 0.457 95 V N 7.244 127.232 119.914 0.122 0.000 2.585 95 V HA -0.037 4.085 4.120 0.003 0.000 0.296 95 V C 1.165 177.308 176.094 0.081 0.000 1.035 95 V CA 0.525 62.914 62.300 0.149 0.000 1.084 95 V CB 1.046 32.940 31.823 0.118 0.000 0.953 95 V HN 0.851 nan 8.190 nan 0.000 0.483 96 L N 4.085 125.345 121.223 0.062 0.000 2.467 96 L HA 0.357 4.699 4.340 0.003 0.000 0.213 96 L C 0.475 177.095 176.870 -0.417 0.000 1.053 96 L CA 0.340 55.086 54.840 -0.158 0.000 0.847 96 L CB 0.165 42.160 42.059 -0.106 0.000 1.075 96 L HN 0.627 nan 8.230 nan 0.000 0.479 97 H N -1.283 117.883 119.070 0.161 0.000 2.996 97 H HA 0.415 4.972 4.556 0.003 0.000 0.368 97 H C -1.845 173.657 175.328 0.290 0.000 1.185 97 H CA -0.650 55.503 56.048 0.175 0.000 1.160 97 H CB 2.953 32.773 29.762 0.098 0.000 1.820 97 H HN -0.207 nan 8.280 nan 0.000 0.547 98 F N 2.786 122.875 119.950 0.232 0.000 2.585 98 F HA 0.410 4.938 4.527 0.002 0.000 0.319 98 F C -1.349 174.568 175.800 0.195 0.000 1.165 98 F CA -0.706 57.419 58.000 0.208 0.000 0.949 98 F CB 0.993 40.126 39.000 0.221 0.000 1.218 98 F HN 0.281 nan 8.300 nan 0.000 0.453 99 V N 4.088 123.752 119.914 -0.417 0.000 2.769 99 V HA 0.878 5.000 4.120 0.003 0.000 0.312 99 V C -1.632 174.081 176.094 -0.636 0.000 1.061 99 V CA -0.897 61.124 62.300 -0.466 0.000 0.931 99 V CB 1.473 33.124 31.823 -0.287 0.000 1.010 99 V HN 0.914 nan 8.190 nan 0.000 0.433 100 Y N 0.621 120.636 120.300 -0.474 0.000 2.656 100 Y HA 0.895 5.447 4.550 0.003 0.000 0.334 100 Y C -0.836 174.962 175.900 -0.170 0.000 1.179 100 Y CA -0.836 57.027 58.100 -0.395 0.000 1.050 100 Y CB 1.512 39.722 38.460 -0.417 0.000 1.308 100 Y HN 0.992 nan 8.280 nan 0.000 0.456 101 E N 0.035 120.297 120.200 0.103 0.000 2.392 101 E HA 0.624 4.976 4.350 0.003 0.000 0.279 101 E C 0.040 176.767 176.600 0.212 0.000 0.964 101 E CA -1.088 55.382 56.400 0.116 0.000 0.777 101 E CB 1.753 31.467 29.700 0.023 0.000 1.249 101 E HN 1.618 nan 8.360 nan 0.000 0.449 102 G N 1.390 110.302 108.800 0.186 0.000 2.231 102 G HA2 -0.155 3.807 3.960 0.003 0.000 0.206 102 G HA3 -0.155 3.807 3.960 0.003 0.000 0.206 102 G C -0.084 174.983 174.900 0.278 0.000 0.996 102 G CA -0.069 45.127 45.100 0.161 0.000 0.645 102 G HN 0.475 nan 8.290 nan 0.000 0.498 103 I N 2.725 123.472 120.570 0.295 0.000 2.354 103 I HA 0.345 4.516 4.170 0.003 0.000 0.292 103 I C 0.336 176.538 176.117 0.142 0.000 0.989 103 I CA -0.792 60.632 61.300 0.205 0.000 1.188 103 I CB 1.320 39.338 38.000 0.030 0.000 1.342 103 I HN 0.398 nan 8.210 nan 0.000 0.457 104 D N 3.767 124.224 120.400 0.094 0.000 2.378 104 D HA -0.074 4.568 4.640 0.003 0.000 0.238 104 D C 0.869 177.202 176.300 0.055 0.000 1.180 104 D CA -0.272 53.766 54.000 0.064 0.000 0.895 104 D CB 1.079 41.904 40.800 0.042 0.000 1.192 104 D HN 0.495 nan 8.370 nan 0.000 0.438 105 E N 0.000 120.229 120.200 0.047 0.000 2.204 105 E HA -0.193 4.159 4.350 0.003 0.000 0.194 105 E C 1.558 178.168 176.600 0.016 0.000 0.989 105 E CA 1.034 57.461 56.400 0.046 0.000 0.824 105 E CB -0.159 29.564 29.700 0.037 0.000 0.756 105 E HN 0.614 nan 8.360 nan 0.000 0.477 106 E N -0.557 119.644 120.200 0.002 0.000 2.072 106 E HA -0.089 4.263 4.350 0.003 0.000 0.191 106 E C 1.844 178.416 176.600 -0.046 0.000 0.985 106 E CA 1.873 58.260 56.400 -0.023 0.000 0.801 106 E CB -0.612 29.076 29.700 -0.020 0.000 0.750 106 E HN 0.233 nan 8.360 nan 0.000 0.452 107 T N 0.056 114.591 114.554 -0.032 0.000 2.788 107 T HA -0.115 4.237 4.350 0.003 0.000 0.268 107 T C 1.900 176.556 174.700 -0.074 0.000 1.044 107 T CA 1.293 63.364 62.100 -0.050 0.000 1.139 107 T CB -0.362 68.486 68.868 -0.034 0.000 0.867 107 T HN 0.002 nan 8.240 nan 0.000 0.454 108 V N 1.482 121.364 119.914 -0.052 0.000 2.287 108 V HA -0.210 3.912 4.120 0.003 0.000 0.248 108 V C 2.673 178.741 176.094 -0.043 0.000 1.053 108 V CA 1.692 63.959 62.300 -0.055 0.000 1.027 108 V CB -0.517 31.320 31.823 0.023 0.000 0.646 108 V HN 0.402 nan 8.190 nan 0.000 0.447 109 R N -0.554 119.924 120.500 -0.037 0.000 2.096 109 R HA -0.125 4.217 4.340 0.003 0.000 0.235 109 R C 2.536 178.777 176.300 -0.099 0.000 1.127 109 R CA 1.396 57.468 56.100 -0.046 0.000 0.968 109 R CB -0.320 29.955 30.300 -0.042 0.000 0.861 109 R HN 0.495 nan 8.270 nan 0.000 0.440 110 R N 0.329 120.723 120.500 -0.177 0.000 2.075 110 R HA -0.068 4.274 4.340 0.003 0.000 0.232 110 R C 2.320 178.503 176.300 -0.196 0.000 1.126 110 R CA 1.271 57.140 56.100 -0.385 0.000 0.963 110 R CB -0.318 29.609 30.300 -0.622 0.000 0.858 110 R HN 0.224 nan 8.270 nan 0.000 0.435 111 I N -0.483 120.062 120.570 -0.042 0.000 2.226 111 I HA -0.169 4.003 4.170 0.003 0.000 0.245 111 I C 1.827 177.957 176.117 0.021 0.000 1.100 111 I CA 1.524 62.849 61.300 0.040 0.000 1.374 111 I CB -0.385 37.578 38.000 -0.062 0.000 1.057 111 I HN 0.497 nan 8.210 nan 0.000 0.413 112 G N 0.731 109.535 108.800 0.006 0.000 2.234 112 G HA2 -0.301 3.661 3.960 0.003 0.000 0.260 112 G HA3 -0.301 3.661 3.960 0.003 0.000 0.260 112 G C 0.288 175.292 174.900 0.172 0.000 0.987 112 G CA 0.658 45.812 45.100 0.090 0.000 0.625 112 G HN 0.771 nan 8.290 nan 0.000 0.532 113 H N -2.089 117.003 119.070 0.035 0.000 3.029 113 H HA 0.725 5.283 4.556 0.003 0.000 0.358 113 H C -0.103 175.230 175.328 0.008 0.000 1.129 113 H CA -1.445 54.619 56.048 0.026 0.000 1.230 113 H CB 0.705 30.481 29.762 0.022 0.000 1.827 113 H HN 0.230 nan 8.280 nan 0.000 0.530 114 L N 2.414 123.656 121.223 0.032 0.000 2.472 114 L HA 0.347 4.689 4.340 0.003 0.000 0.260 114 L C -1.722 175.065 176.870 -0.138 0.000 1.209 114 L CA -2.000 52.793 54.840 -0.079 0.000 0.817 114 L CB 0.173 42.244 42.059 0.020 0.000 1.106 114 L HN 0.572 nan 8.230 nan 0.000 0.479 115 P HA 0.075 nan 4.420 nan 0.000 0.269 115 P C -0.543 176.670 177.300 -0.145 0.000 1.209 115 P CA -0.088 62.852 63.100 -0.267 0.000 0.776 115 P CB 0.512 31.937 31.700 -0.459 0.000 0.876 116 K N 0.970 121.335 120.400 -0.059 0.000 2.393 116 K HA 0.219 4.541 4.320 0.003 0.000 0.193 116 K C 0.942 177.526 176.600 -0.027 0.000 1.026 116 K CA 0.501 56.774 56.287 -0.023 0.000 1.064 116 K CB -0.041 32.458 32.500 -0.003 0.000 0.833 116 K HN 0.811 nan 8.250 nan 0.000 0.521 117 G N 1.766 110.538 108.800 -0.047 0.000 2.203 117 G HA2 -0.213 3.749 3.960 0.003 0.000 0.231 117 G HA3 -0.213 3.749 3.960 0.003 0.000 0.231 117 G C -0.165 174.694 174.900 -0.069 0.000 1.058 117 G CA -0.269 44.807 45.100 -0.040 0.000 0.781 117 G HN 0.080 nan 8.290 nan 0.000 0.496 118 L N -0.784 120.389 121.223 -0.083 0.000 2.492 118 L HA 0.845 5.187 4.340 0.003 0.000 0.263 118 L C 1.800 178.585 176.870 -0.143 0.000 1.062 118 L CA -0.272 54.510 54.840 -0.096 0.000 0.817 118 L CB 0.588 42.600 42.059 -0.078 0.000 1.441 118 L HN 1.116 nan 8.230 nan 0.000 0.493 119 G N -0.255 108.455 108.800 -0.149 0.000 2.574 119 G HA2 -0.283 3.679 3.960 0.003 0.000 0.286 119 G HA3 -0.283 3.679 3.960 0.003 0.000 0.286 119 G C 0.708 175.466 174.900 -0.236 0.000 1.212 119 G CA 0.090 45.070 45.100 -0.199 0.000 0.979 119 G HN 0.420 nan 8.290 nan 0.000 0.557 120 V N 1.371 121.080 119.914 -0.342 0.000 2.490 120 V HA -0.130 3.992 4.120 0.003 0.000 0.250 120 V C 2.918 178.789 176.094 -0.373 0.000 1.061 120 V CA 2.118 64.145 62.300 -0.455 0.000 1.064 120 V CB -0.551 30.840 31.823 -0.720 0.000 0.670 120 V HN 0.547 nan 8.190 nan 0.000 0.461 121 I N 1.121 121.489 120.570 -0.336 0.000 2.252 121 I HA -0.120 4.052 4.170 0.003 0.000 0.245 121 I C 2.692 178.710 176.117 -0.165 0.000 1.102 121 I CA 1.874 63.013 61.300 -0.269 0.000 1.385 121 I CB -2.007 35.814 38.000 -0.299 0.000 1.064 121 I HN 0.364 nan 8.210 nan 0.000 0.414 122 G N 1.174 109.884 108.800 -0.150 0.000 2.442 122 G HA2 -0.267 3.695 3.960 0.003 0.000 0.219 122 G HA3 -0.267 3.695 3.960 0.003 0.000 0.219 122 G C 1.803 176.645 174.900 -0.097 0.000 1.141 122 G CA 0.788 45.822 45.100 -0.110 0.000 0.763 122 G HN 0.345 nan 8.290 nan 0.000 0.554 123 L N 0.039 121.191 121.223 -0.117 0.000 2.046 123 L HA 0.119 4.461 4.340 0.003 0.000 0.208 123 L C 2.660 179.488 176.870 -0.070 0.000 1.077 123 L CA 1.386 56.170 54.840 -0.093 0.000 0.747 123 L CB -0.337 41.639 42.059 -0.138 0.000 0.896 123 L HN 0.194 nan 8.230 nan 0.000 0.432 124 L N -1.002 120.173 121.223 -0.080 0.000 2.141 124 L HA -0.188 4.154 4.340 0.003 0.000 0.209 124 L C 2.356 179.207 176.870 -0.031 0.000 1.094 124 L CA 1.160 55.982 54.840 -0.031 0.000 0.763 124 L CB -0.329 41.730 42.059 0.001 0.000 0.908 124 L HN 0.280 nan 8.230 nan 0.000 0.437 125 I N -0.737 119.784 120.570 -0.082 0.000 2.286 125 I HA -0.244 3.928 4.170 0.003 0.000 0.245 125 I C 2.535 178.557 176.117 -0.158 0.000 1.104 125 I CA 1.016 62.194 61.300 -0.204 0.000 1.397 125 I CB -0.086 37.714 38.000 -0.335 0.000 1.072 125 I HN 0.246 nan 8.210 nan 0.000 0.417 126 E N 1.003 121.185 120.200 -0.031 0.000 2.047 126 E HA -0.209 4.143 4.350 0.003 0.000 0.191 126 E C 0.588 177.217 176.600 0.048 0.000 0.987 126 E CA 1.157 57.593 56.400 0.058 0.000 0.799 126 E CB 0.135 29.850 29.700 0.026 0.000 0.752 126 E HN 0.173 nan 8.360 nan 0.000 0.449 127 D N 0.002 120.411 120.400 0.015 0.000 2.434 127 D HA 0.229 4.871 4.640 0.003 0.000 0.275 127 D C -2.633 173.677 176.300 0.017 0.000 1.172 127 D CA -2.565 51.447 54.000 0.020 0.000 0.916 127 D CB 0.960 41.769 40.800 0.015 0.000 1.041 127 D HN -0.054 nan 8.370 nan 0.000 0.501 128 P HA 0.157 nan 4.420 nan 0.000 0.266 128 P C -0.948 176.366 177.300 0.023 0.000 1.419 128 P CA 0.171 63.284 63.100 0.022 0.000 1.112 128 P CB 0.140 31.852 31.700 0.019 0.000 1.438 129 K N 3.599 124.015 120.400 0.027 0.000 2.551 129 K HA 0.453 4.775 4.320 0.003 0.000 0.269 129 K C -2.937 173.683 176.600 0.035 0.000 0.949 129 K CA -2.439 53.865 56.287 0.028 0.000 0.849 129 K CB 1.626 34.144 32.500 0.029 0.000 1.411 129 K HN 0.012 nan 8.250 nan 0.000 0.432 130 P HA 0.059 nan 4.420 nan 0.000 0.265 130 P C -1.343 175.987 177.300 0.051 0.000 1.193 130 P CA -0.265 62.851 63.100 0.027 0.000 0.765 130 P CB 0.414 32.123 31.700 0.015 0.000 0.823 131 L N 3.405 124.671 121.223 0.072 0.000 2.476 131 L HA 0.538 4.880 4.340 0.003 0.000 0.269 131 L C -0.701 176.275 176.870 0.176 0.000 0.965 131 L CA -0.545 54.378 54.840 0.139 0.000 0.845 131 L CB 1.842 44.009 42.059 0.180 0.000 1.259 131 L HN 0.158 nan 8.230 nan 0.000 0.403 132 R N 4.084 124.688 120.500 0.174 0.000 2.514 132 R HA 0.898 5.240 4.340 0.003 0.000 0.301 132 R C -1.682 174.783 176.300 0.275 0.000 0.962 132 R CA -0.434 55.792 56.100 0.210 0.000 0.882 132 R CB 1.327 31.720 30.300 0.154 0.000 1.143 132 R HN 0.722 nan 8.270 nan 0.000 0.452 133 L N 2.847 124.289 121.223 0.365 0.000 2.422 133 L HA 0.376 4.718 4.340 0.003 0.000 0.264 133 L C -0.292 176.745 176.870 0.279 0.000 0.984 133 L CA -0.693 54.322 54.840 0.292 0.000 0.819 133 L CB 2.496 44.705 42.059 0.251 0.000 1.330 133 L HN 0.684 nan 8.230 nan 0.000 0.410 134 D N -0.294 120.222 120.400 0.193 0.000 2.234 134 D HA -0.039 4.603 4.640 0.003 0.000 0.205 134 D C -0.040 176.353 176.300 0.155 0.000 0.962 134 D CA 1.018 55.113 54.000 0.157 0.000 0.855 134 D CB 0.287 41.150 40.800 0.106 0.000 0.951 134 D HN 0.318 nan 8.370 nan 0.000 0.500 135 D N -0.312 120.176 120.400 0.148 0.000 2.323 135 D HA 0.035 4.677 4.640 0.003 0.000 0.242 135 D C 0.636 176.999 176.300 0.104 0.000 1.347 135 D CA -0.412 53.665 54.000 0.128 0.000 0.988 135 D CB 1.325 42.178 40.800 0.088 0.000 1.314 135 D HN -0.152 nan 8.370 nan 0.000 0.564 136 V N 3.114 123.095 119.914 0.112 0.000 2.407 136 V HA -0.173 3.949 4.120 0.003 0.000 0.248 136 V C 1.792 177.827 176.094 -0.099 0.000 1.055 136 V CA 2.363 64.641 62.300 -0.037 0.000 1.049 136 V CB -0.108 31.653 31.823 -0.103 0.000 0.662 136 V HN 0.556 nan 8.190 nan 0.000 0.455 137 S N 0.061 115.722 115.700 -0.064 0.000 2.442 137 S HA -0.043 4.429 4.470 0.003 0.000 0.236 137 S C 1.847 176.403 174.600 -0.074 0.000 1.007 137 S CA 1.175 59.296 58.200 -0.133 0.000 0.965 137 S CB -0.306 62.860 63.200 -0.056 0.000 0.773 137 S HN 0.798 nan 8.310 nan 0.000 0.504 138 A N 0.159 122.969 122.820 -0.018 0.000 2.218 138 A HA 0.174 4.496 4.320 0.003 0.000 0.209 138 A C 0.612 178.184 177.584 -0.020 0.000 1.168 138 A CA -0.000 52.028 52.037 -0.015 0.000 0.804 138 A CB -0.383 18.619 19.000 0.004 0.000 0.834 138 A HN 0.537 nan 8.150 nan 0.000 0.482 139 H N 0.730 119.741 119.070 -0.099 0.000 2.732 139 H HA 0.217 4.774 4.556 0.002 0.000 0.351 139 H C -1.389 173.874 175.328 -0.109 0.000 1.090 139 H CA -0.930 55.055 56.048 -0.104 0.000 1.431 139 H CB 1.197 30.872 29.762 -0.145 0.000 1.447 139 H HN 0.043 nan 8.280 nan 0.000 0.582 140 P HA -0.055 nan 4.420 nan 0.000 0.233 140 P C 0.534 177.841 177.300 0.012 0.000 1.167 140 P CA 1.056 64.099 63.100 -0.095 0.000 0.770 140 P CB 0.213 31.822 31.700 -0.152 0.000 0.837 141 A N 0.021 122.966 122.820 0.208 0.000 2.067 141 A HA 0.022 4.344 4.320 0.003 0.000 0.217 141 A C 1.496 179.047 177.584 -0.056 0.000 1.156 141 A CA 0.260 52.346 52.037 0.082 0.000 0.683 141 A CB -1.048 17.992 19.000 0.066 0.000 0.808 141 A HN 0.264 nan 8.150 nan 0.000 0.455 142 S N -0.451 115.207 115.700 -0.069 0.000 2.563 142 S HA 0.086 4.558 4.470 0.003 0.000 0.294 142 S C 0.863 175.352 174.600 -0.184 0.000 1.279 142 S CA 0.208 58.294 58.200 -0.190 0.000 1.069 142 S CB 0.096 63.178 63.200 -0.198 0.000 0.828 142 S HN 0.418 nan 8.310 nan 0.000 0.497 143 I N 4.541 124.970 120.570 -0.235 0.000 3.645 143 I HA 0.356 4.528 4.170 0.003 0.000 0.300 143 I C 0.826 176.813 176.117 -0.218 0.000 1.260 143 I CA 1.083 62.270 61.300 -0.189 0.000 1.365 143 I CB -0.247 37.655 38.000 -0.164 0.000 1.077 143 I HN 1.000 nan 8.210 nan 0.000 0.439 144 G N 0.383 108.973 108.800 -0.349 0.000 2.692 144 G HA2 -0.198 3.764 3.960 0.003 0.000 0.686 144 G HA3 -0.198 3.764 3.960 0.003 0.000 0.686 144 G C -0.600 174.042 174.900 -0.431 0.000 1.243 144 G CA -0.759 44.110 45.100 -0.384 0.000 0.782 144 G HN 0.046 nan 8.290 nan 0.000 0.625 145 F N 2.342 122.178 119.950 -0.189 0.000 2.418 145 F HA 0.531 5.059 4.527 0.001 0.000 0.341 145 F C -0.263 175.444 175.800 -0.154 0.000 1.120 145 F CA -1.265 56.557 58.000 -0.297 0.000 1.232 145 F CB 0.387 39.159 39.000 -0.380 0.000 1.175 145 F HN 0.467 nan 8.300 nan 0.000 0.569 146 P HA 0.235 nan 4.420 nan 0.000 0.276 146 P C -2.748 174.617 177.300 0.110 0.000 1.261 146 P CA -1.477 61.685 63.100 0.103 0.000 0.800 146 P CB -0.090 31.666 31.700 0.095 0.000 1.066 147 P HA -0.077 nan 4.420 nan 0.000 0.264 147 P C -0.391 176.922 177.300 0.022 0.000 1.179 147 P CA 0.756 63.796 63.100 -0.101 0.000 0.763 147 P CB -0.343 31.251 31.700 -0.177 0.000 0.806 148 Y N -2.375 117.959 120.300 0.058 0.000 4.894 148 Y HA -0.301 4.251 4.550 0.003 0.000 0.270 148 Y C 1.115 177.015 175.900 0.001 0.000 0.930 148 Y CA 0.600 58.714 58.100 0.024 0.000 1.814 148 Y CB -2.101 36.364 38.460 0.008 0.000 1.235 148 Y HN 0.543 nan 8.280 nan 0.000 0.480 149 H N 3.779 122.862 119.070 0.021 0.000 2.803 149 H HA 0.191 4.748 4.556 0.002 0.000 0.330 149 H C -2.219 172.968 175.328 -0.234 0.000 1.057 149 H CA -1.445 54.529 56.048 -0.124 0.000 1.458 149 H CB 1.046 30.734 29.762 -0.123 0.000 1.470 149 H HN -0.061 nan 8.280 nan 0.000 0.560 150 P HA 0.025 nan 4.420 nan 0.000 0.264 150 P C -2.560 174.574 177.300 -0.277 0.000 1.183 150 P CA -0.721 62.234 63.100 -0.242 0.000 0.763 150 P CB -0.139 31.295 31.700 -0.442 0.000 0.807 151 P HA 0.208 nan 4.420 nan 0.000 0.271 151 P C -0.555 176.701 177.300 -0.074 0.000 1.216 151 P CA 0.551 63.603 63.100 -0.080 0.000 0.771 151 P CB 0.458 32.190 31.700 0.053 0.000 0.864 152 M N 2.624 122.214 119.600 -0.017 0.000 2.327 152 M HA 0.430 4.912 4.480 0.003 0.000 0.298 152 M C 0.878 177.379 176.300 0.336 0.000 1.065 152 M CA -0.512 54.889 55.300 0.167 0.000 0.916 152 M CB 3.566 36.243 32.600 0.128 0.000 1.630 152 M HN 0.273 nan 8.290 nan 0.000 0.442 153 R N 0.897 121.567 120.500 0.285 0.000 2.006 153 R HA 0.274 4.616 4.340 0.003 0.000 0.181 153 R C 0.202 176.675 176.300 0.288 0.000 1.617 153 R CA 0.725 56.972 56.100 0.244 0.000 1.276 153 R CB 0.119 30.520 30.300 0.168 0.000 1.107 153 R HN 0.776 nan 8.270 nan 0.000 0.474 154 T N -0.727 113.993 114.554 0.277 0.000 2.919 154 T HA 0.310 4.662 4.350 0.003 0.000 0.302 154 T C -0.418 174.656 174.700 0.624 0.000 1.031 154 T CA -0.362 61.946 62.100 0.346 0.000 1.127 154 T CB 0.883 69.824 68.868 0.122 0.000 0.952 154 T HN 0.221 nan 8.240 nan 0.000 0.540 155 F N 3.237 123.468 119.950 0.468 0.000 2.581 155 F HA 0.632 5.160 4.527 0.001 0.000 0.311 155 F C -1.942 173.948 175.800 0.150 0.000 1.113 155 F CA -1.609 56.586 58.000 0.325 0.000 0.935 155 F CB 1.860 40.974 39.000 0.191 0.000 1.232 155 F HN 0.694 nan 8.300 nan 0.000 0.445 156 L N 5.729 126.361 121.223 -0.986 0.000 2.406 156 L HA 0.926 5.268 4.340 0.003 0.000 0.272 156 L C -1.078 175.136 176.870 -1.093 0.000 0.980 156 L CA -0.259 54.003 54.840 -0.963 0.000 0.831 156 L CB 1.686 43.051 42.059 -1.157 0.000 1.253 156 L HN 0.745 nan 8.230 nan 0.000 0.406 157 G N 3.361 111.688 108.800 -0.787 0.000 2.638 157 G HA2 0.678 4.640 3.960 0.003 0.000 0.302 157 G HA3 0.678 4.640 3.960 0.003 0.000 0.302 157 G C -2.147 172.697 174.900 -0.093 0.000 1.365 157 G CA -0.603 44.266 45.100 -0.385 0.000 0.987 157 G HN 0.710 nan 8.290 nan 0.000 0.495 158 V N 2.772 122.678 119.914 -0.013 0.000 3.012 158 V HA 0.759 4.881 4.120 0.003 0.000 0.307 158 V C -2.366 173.761 176.094 0.055 0.000 1.166 158 V CA -2.133 60.173 62.300 0.012 0.000 0.974 158 V CB 3.205 35.015 31.823 -0.022 0.000 1.040 158 V HN 0.664 nan 8.190 nan 0.000 0.428 159 P HA 0.147 nan 4.420 nan 0.000 0.271 159 P C -0.731 176.604 177.300 0.058 0.000 1.216 159 P CA 0.185 63.321 63.100 0.060 0.000 0.776 159 P CB 1.038 32.759 31.700 0.036 0.000 0.881 160 V N 5.392 125.353 119.914 0.079 0.000 2.334 160 V HA 0.340 4.462 4.120 0.003 0.000 0.267 160 V C 0.905 177.065 176.094 0.111 0.000 1.040 160 V CA 0.024 62.382 62.300 0.096 0.000 0.866 160 V CB -0.251 31.640 31.823 0.114 0.000 1.019 160 V HN 0.709 nan 8.190 nan 0.000 0.468 161 R N 3.807 124.362 120.500 0.092 0.000 2.752 161 R HA 0.884 5.226 4.340 0.003 0.000 0.271 161 R C -1.250 175.085 176.300 0.058 0.000 1.026 161 R CA -0.857 55.245 56.100 0.004 0.000 0.901 161 R CB 2.092 32.354 30.300 -0.063 0.000 1.243 161 R HN 0.335 nan 8.270 nan 0.000 0.463 162 V N -1.770 118.136 119.914 -0.013 0.000 3.284 162 V HA 0.503 4.625 4.120 0.003 0.000 0.309 162 V C 1.406 177.487 176.094 -0.023 0.000 1.190 162 V CA -1.037 61.285 62.300 0.037 0.000 1.038 162 V CB 1.624 33.521 31.823 0.124 0.000 1.198 162 V HN 0.941 nan 8.190 nan 0.000 0.465 163 R N -0.669 119.831 120.500 -0.000 0.000 2.091 163 R HA -0.150 4.192 4.340 0.003 0.000 0.238 163 R C 1.573 177.857 176.300 -0.028 0.000 1.136 163 R CA 2.436 58.530 56.100 -0.009 0.000 0.959 163 R CB -0.197 30.105 30.300 0.005 0.000 0.856 163 R HN 0.914 nan 8.270 nan 0.000 0.437 164 D N -0.644 119.736 120.400 -0.034 0.000 2.240 164 D HA 0.022 4.664 4.640 0.003 0.000 0.206 164 D C 0.097 176.343 176.300 -0.090 0.000 0.963 164 D CA 0.706 54.681 54.000 -0.041 0.000 0.863 164 D CB 0.460 41.252 40.800 -0.013 0.000 0.973 164 D HN 0.285 nan 8.370 nan 0.000 0.501 165 E N -0.271 119.813 120.200 -0.193 0.000 2.356 165 E HA 0.326 4.678 4.350 0.003 0.000 0.275 165 E C -1.537 174.710 176.600 -0.589 0.000 0.904 165 E CA -0.393 55.800 56.400 -0.345 0.000 0.757 165 E CB 2.341 31.803 29.700 -0.397 0.000 1.232 165 E HN -0.216 nan 8.360 nan 0.000 0.442 166 S N 2.334 117.765 115.700 -0.448 0.000 2.475 166 S HA 0.470 4.942 4.470 0.003 0.000 0.298 166 S C -0.404 173.936 174.600 -0.433 0.000 1.119 166 S CA -0.422 57.549 58.200 -0.380 0.000 1.085 166 S CB 0.364 63.500 63.200 -0.107 0.000 1.028 166 S HN 0.465 nan 8.310 nan 0.000 0.489 167 F N 2.465 122.339 119.950 -0.127 0.000 2.724 167 F HA 0.506 5.035 4.527 0.003 0.000 0.306 167 F C 1.315 176.709 175.800 -0.677 0.000 1.100 167 F CA 0.287 58.090 58.000 -0.328 0.000 1.255 167 F CB 0.733 39.637 39.000 -0.160 0.000 1.072 167 F HN 0.740 nan 8.300 nan 0.000 0.589 168 G N -0.767 107.906 108.800 -0.211 0.000 2.321 168 G HA2 0.447 4.409 3.960 0.003 0.000 0.296 168 G HA3 0.447 4.409 3.960 0.003 0.000 0.296 168 G C -1.525 173.479 174.900 0.174 0.000 1.287 168 G CA -0.680 44.409 45.100 -0.018 0.000 0.846 168 G HN -0.196 nan 8.290 nan 0.000 0.508 169 T N 0.260 114.963 114.554 0.249 0.000 2.921 169 T HA 0.542 4.894 4.350 0.003 0.000 0.297 169 T C -1.304 173.592 174.700 0.328 0.000 1.013 169 T CA -0.396 61.875 62.100 0.284 0.000 0.990 169 T CB 1.881 70.947 68.868 0.330 0.000 1.023 169 T HN 0.776 nan 8.240 nan 0.000 0.447 170 L N 4.920 126.272 121.223 0.215 0.000 2.282 170 L HA 0.726 5.068 4.340 0.003 0.000 0.288 170 L C -1.435 175.521 176.870 0.143 0.000 1.033 170 L CA -0.606 54.295 54.840 0.102 0.000 0.807 170 L CB 0.005 42.070 42.059 0.011 0.000 1.209 170 L HN 0.713 nan 8.230 nan 0.000 0.423 171 Y N 4.481 124.749 120.300 -0.052 0.000 2.504 171 Y HA 0.819 5.370 4.550 0.002 0.000 0.344 171 Y C -1.790 174.017 175.900 -0.155 0.000 1.023 171 Y CA -1.741 56.252 58.100 -0.179 0.000 1.020 171 Y CB 1.001 39.409 38.460 -0.086 0.000 1.282 171 Y HN 0.290 nan 8.280 nan 0.000 0.454 172 L N 3.427 124.517 121.223 -0.221 0.000 2.370 172 L HA 0.809 5.151 4.340 0.003 0.000 0.266 172 L C -0.109 176.772 176.870 0.018 0.000 1.002 172 L CA -0.601 54.151 54.840 -0.147 0.000 0.818 172 L CB 1.996 43.841 42.059 -0.357 0.000 1.325 172 L HN 1.057 nan 8.230 nan 0.000 0.418 173 T N -3.084 111.701 114.554 0.385 0.000 2.883 173 T HA 0.567 4.919 4.350 0.003 0.000 0.296 173 T C -0.764 174.275 174.700 0.566 0.000 1.117 173 T CA -0.600 61.857 62.100 0.595 0.000 1.006 173 T CB 2.020 71.225 68.868 0.561 0.000 1.191 173 T HN 0.471 nan 8.240 nan 0.000 0.508 174 D N 0.789 121.443 120.400 0.424 0.000 2.828 174 D HA -0.111 4.531 4.640 0.003 0.000 0.241 174 D C -0.228 176.080 176.300 0.013 0.000 1.142 174 D CA 0.632 54.747 54.000 0.191 0.000 0.755 174 D CB -0.743 40.206 40.800 0.249 0.000 1.014 174 D HN 0.617 nan 8.370 nan 0.000 0.420 175 K N 0.013 120.259 120.400 -0.258 0.000 2.548 175 K HA -0.072 4.250 4.320 0.003 0.000 0.277 175 K C 1.880 178.373 176.600 -0.178 0.000 1.001 175 K CA 1.258 57.317 56.287 -0.380 0.000 1.102 175 K CB 0.375 32.453 32.500 -0.705 0.000 0.848 175 K HN 0.498 nan 8.250 nan 0.000 0.487 176 T N -0.496 113.986 114.554 -0.120 0.000 2.759 176 T HA -0.196 4.156 4.350 0.003 0.000 0.269 176 T C 1.296 175.950 174.700 -0.076 0.000 1.042 176 T CA 1.570 63.620 62.100 -0.083 0.000 1.140 176 T CB -0.209 68.621 68.868 -0.064 0.000 0.864 176 T HN 0.664 nan 8.240 nan 0.000 0.455 177 N N 1.929 120.573 118.700 -0.092 0.000 2.571 177 N HA 0.160 4.901 4.740 0.003 0.000 0.189 177 N C 1.665 177.135 175.510 -0.068 0.000 1.154 177 N CA 0.900 53.907 53.050 -0.072 0.000 0.907 177 N CB -0.866 37.578 38.487 -0.071 0.000 0.977 177 N HN 0.709 nan 8.380 nan 0.000 0.449 178 G N -1.305 107.446 108.800 -0.081 0.000 2.205 178 G HA2 -0.298 3.664 3.960 0.003 0.000 0.261 178 G HA3 -0.298 3.664 3.960 0.003 0.000 0.261 178 G C -0.063 174.795 174.900 -0.071 0.000 0.980 178 G CA 0.402 45.466 45.100 -0.059 0.000 0.632 178 G HN 0.441 nan 8.290 nan 0.000 0.533 179 Q N 0.684 120.422 119.800 -0.103 0.000 2.249 179 Q HA 0.494 4.836 4.340 0.003 0.000 0.226 179 Q C -2.235 173.676 176.000 -0.148 0.000 0.983 179 Q CA -1.706 54.041 55.803 -0.092 0.000 0.930 179 Q CB 0.504 29.198 28.738 -0.074 0.000 1.193 179 Q HN 0.240 nan 8.270 nan 0.000 0.508 180 P HA 0.068 nan 4.420 nan 0.000 0.272 180 P C -0.606 176.632 177.300 -0.104 0.000 1.230 180 P CA -0.124 62.945 63.100 -0.051 0.000 0.788 180 P CB 0.257 31.987 31.700 0.050 0.000 0.949 181 F N 0.102 120.078 119.950 0.043 0.000 2.572 181 F HA 0.069 4.601 4.527 0.009 0.000 0.370 181 F C 1.647 177.460 175.800 0.021 0.000 1.103 181 F CA 0.570 58.584 58.000 0.023 0.000 1.286 181 F CB -0.140 38.866 39.000 0.010 0.000 1.105 181 F HN 0.224 nan 8.300 nan 0.000 0.583 182 S N 1.070 116.876 115.700 0.176 0.000 2.645 182 S HA 0.171 4.643 4.470 0.003 0.000 0.266 182 S C 0.638 175.297 174.600 0.100 0.000 1.258 182 S CA -0.784 57.478 58.200 0.104 0.000 0.990 182 S CB 1.059 64.297 63.200 0.064 0.000 0.967 182 S HN 0.588 nan 8.310 nan 0.000 0.556 183 D N 0.891 121.331 120.400 0.067 0.000 2.123 183 D HA -0.093 4.549 4.640 0.003 0.000 0.196 183 D C 1.376 177.701 176.300 0.042 0.000 0.992 183 D CA 1.566 55.596 54.000 0.051 0.000 0.833 183 D CB -0.320 40.503 40.800 0.038 0.000 0.954 183 D HN 0.591 nan 8.370 nan 0.000 0.455 184 D N 0.608 121.032 120.400 0.040 0.000 2.133 184 D HA -0.148 4.494 4.640 0.003 0.000 0.195 184 D C 1.511 177.833 176.300 0.037 0.000 0.997 184 D CA 0.988 55.007 54.000 0.032 0.000 0.840 184 D CB -0.261 40.556 40.800 0.029 0.000 0.947 184 D HN 0.224 nan 8.370 nan 0.000 0.452 185 D N 0.569 121.008 120.400 0.064 0.000 2.104 185 D HA -0.161 4.481 4.640 0.003 0.000 0.194 185 D C 1.946 178.259 176.300 0.022 0.000 0.994 185 D CA 0.833 54.880 54.000 0.078 0.000 0.830 185 D CB -0.334 40.587 40.800 0.203 0.000 0.959 185 D HN 0.412 nan 8.370 nan 0.000 0.452 186 E N 0.404 120.617 120.200 0.022 0.000 2.051 186 E HA -0.145 4.207 4.350 0.003 0.000 0.192 186 E C 2.118 178.711 176.600 -0.013 0.000 0.991 186 E CA 0.826 57.218 56.400 -0.013 0.000 0.799 186 E CB 0.128 29.832 29.700 0.006 0.000 0.748 186 E HN -0.007 nan 8.360 nan 0.000 0.449 187 V N 1.296 121.211 119.914 0.002 0.000 2.295 187 V HA -0.264 3.858 4.120 0.003 0.000 0.246 187 V C 2.470 178.560 176.094 -0.006 0.000 1.049 187 V CA 1.707 64.007 62.300 0.001 0.000 1.024 187 V CB -0.563 31.264 31.823 0.007 0.000 0.648 187 V HN 0.377 nan 8.190 nan 0.000 0.447 188 L N 0.064 121.283 121.223 -0.007 0.000 2.012 188 L HA -0.124 4.218 4.340 0.003 0.000 0.210 188 L C 2.321 179.175 176.870 -0.026 0.000 1.073 188 L CA 1.998 56.830 54.840 -0.014 0.000 0.748 188 L CB -0.516 41.537 42.059 -0.011 0.000 0.891 188 L HN 0.131 nan 8.230 nan 0.000 0.431 189 V N -0.369 119.521 119.914 -0.040 0.000 2.427 189 V HA -0.286 3.836 4.120 0.003 0.000 0.248 189 V C 2.579 178.649 176.094 -0.040 0.000 1.051 189 V CA 1.916 64.181 62.300 -0.058 0.000 1.048 189 V CB -0.757 31.003 31.823 -0.106 0.000 0.666 189 V HN 0.559 nan 8.190 nan 0.000 0.456 190 Q N 0.000 119.783 119.800 -0.029 0.000 2.061 190 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 190 Q C 2.439 178.436 176.000 -0.006 0.000 0.984 190 Q CA 2.014 57.810 55.803 -0.013 0.000 0.846 190 Q CB -0.424 28.310 28.738 -0.007 0.000 0.902 190 Q HN 0.685 nan 8.270 nan 0.000 0.421 191 A N 0.597 123.412 122.820 -0.008 0.000 1.898 191 A HA -0.132 4.189 4.320 0.003 0.000 0.216 191 A C 2.057 179.637 177.584 -0.006 0.000 1.181 191 A CA 0.956 52.991 52.037 -0.004 0.000 0.620 191 A CB -0.599 18.398 19.000 -0.005 0.000 0.819 191 A HN 0.284 nan 8.150 nan 0.000 0.442 192 L N -0.744 120.471 121.223 -0.014 0.000 2.046 192 L HA -0.200 4.142 4.340 0.003 0.000 0.208 192 L C 3.094 179.959 176.870 -0.009 0.000 1.077 192 L CA 1.040 55.869 54.840 -0.017 0.000 0.747 192 L CB -0.454 41.586 42.059 -0.030 0.000 0.896 192 L HN 0.446 nan 8.230 nan 0.000 0.432 193 A N -0.129 122.688 122.820 -0.005 0.000 1.933 193 A HA -0.190 4.132 4.320 0.003 0.000 0.218 193 A C 2.509 180.110 177.584 0.029 0.000 1.175 193 A CA 1.700 53.745 52.037 0.013 0.000 0.628 193 A CB -0.694 18.315 19.000 0.016 0.000 0.814 193 A HN 0.416 nan 8.150 nan 0.000 0.444 194 A N -0.188 122.646 122.820 0.023 0.000 1.933 194 A HA 0.153 4.475 4.320 0.003 0.000 0.218 194 A C 2.471 180.074 177.584 0.032 0.000 1.175 194 A CA 2.053 54.110 52.037 0.032 0.000 0.628 194 A CB -0.905 18.108 19.000 0.022 0.000 0.814 194 A HN 1.037 nan 8.150 nan 0.000 0.444 195 A N -0.215 122.615 122.820 0.016 0.000 1.930 195 A HA 0.223 4.545 4.320 0.003 0.000 0.217 195 A C 2.480 180.066 177.584 0.004 0.000 1.175 195 A CA 1.834 53.875 52.037 0.007 0.000 0.627 195 A CB -0.940 18.058 19.000 -0.003 0.000 0.815 195 A HN 1.032 nan 8.150 nan 0.000 0.443 196 A N -0.319 122.505 122.820 0.006 0.000 1.933 196 A HA 0.099 4.421 4.320 0.003 0.000 0.218 196 A C 2.384 179.978 177.584 0.017 0.000 1.175 196 A CA 1.930 53.966 52.037 -0.001 0.000 0.628 196 A CB -1.358 17.643 19.000 0.003 0.000 0.814 196 A HN 0.708 nan 8.150 nan 0.000 0.444 197 G N 0.091 108.937 108.800 0.077 0.000 2.446 197 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 197 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 197 G C 1.528 176.497 174.900 0.116 0.000 1.168 197 G CA 1.138 46.348 45.100 0.182 0.000 0.771 197 G HN 0.480 nan 8.290 nan 0.000 0.551 198 I N 1.377 121.984 120.570 0.061 0.000 2.208 198 I HA -0.216 3.956 4.170 0.003 0.000 0.245 198 I C 3.296 179.396 176.117 -0.029 0.000 1.097 198 I CA 1.026 62.341 61.300 0.025 0.000 1.363 198 I CB -0.196 37.814 38.000 0.018 0.000 1.051 198 I HN 0.261 nan 8.210 nan 0.000 0.413 199 A N 0.328 123.120 122.820 -0.047 0.000 1.858 199 A HA -0.161 4.161 4.320 0.003 0.000 0.216 199 A C 2.424 179.921 177.584 -0.145 0.000 1.190 199 A CA 1.890 53.879 52.037 -0.080 0.000 0.617 199 A CB -1.031 17.927 19.000 -0.070 0.000 0.827 199 A HN 0.225 nan 8.150 nan 0.000 0.443 200 V N -0.067 119.716 119.914 -0.219 0.000 2.295 200 V HA -0.255 3.867 4.120 0.003 0.000 0.246 200 V C 3.069 178.855 176.094 -0.514 0.000 1.049 200 V CA 2.001 64.056 62.300 -0.409 0.000 1.024 200 V CB -1.283 30.189 31.823 -0.585 0.000 0.648 200 V HN 0.625 nan 8.190 nan 0.000 0.447 201 A N 0.235 122.769 122.820 -0.477 0.000 1.940 201 A HA -0.247 4.075 4.320 0.003 0.000 0.219 201 A C 1.883 179.390 177.584 -0.129 0.000 1.176 201 A CA 2.404 54.282 52.037 -0.266 0.000 0.631 201 A CB -0.666 18.349 19.000 0.026 0.000 0.814 201 A HN 0.676 nan 8.150 nan 0.000 0.446 202 N N -0.667 117.970 118.700 -0.106 0.000 2.280 202 N HA 0.386 5.128 4.740 0.003 0.000 0.192 202 N C 0.341 175.806 175.510 -0.075 0.000 1.109 202 N CA 0.408 53.419 53.050 -0.065 0.000 0.855 202 N CB 0.197 38.658 38.487 -0.042 0.000 0.974 202 N HN 0.482 nan 8.380 nan 0.000 0.482 203 A N 1.086 123.840 122.820 -0.110 0.000 2.483 203 A HA 0.080 4.402 4.320 0.003 0.000 0.238 203 A C 0.530 178.071 177.584 -0.073 0.000 1.070 203 A CA -0.192 51.785 52.037 -0.100 0.000 0.770 203 A CB 0.165 19.086 19.000 -0.132 0.000 1.008 203 A HN 0.341 nan 8.150 nan 0.000 0.497 204 R N 1.254 121.718 120.500 -0.059 0.000 2.449 204 R HA 0.257 4.599 4.340 0.003 0.000 0.296 204 R C -0.482 175.797 176.300 -0.036 0.000 1.047 204 R CA -0.383 55.692 56.100 -0.042 0.000 1.018 204 R CB -0.163 30.114 30.300 -0.037 0.000 0.962 204 R HN 0.562 nan 8.270 nan 0.000 0.428 205 L N 0.000 121.208 121.223 -0.025 0.000 2.949 205 L HA 0.000 4.342 4.340 0.003 0.000 0.249 205 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 205 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502