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 1os9_1_E DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.275 176.300 -0.042 0.000 1.140 104 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 104 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 105 M N 2.419 121.989 119.600 -0.050 0.000 2.314 105 M HA 0.777 5.257 4.480 -0.000 0.000 0.342 105 M C 0.506 176.761 176.300 -0.075 0.000 1.171 105 M CA 0.157 55.419 55.300 -0.062 0.000 1.098 105 M CB 1.579 34.137 32.600 -0.071 0.000 1.559 105 M HN 0.796 nan 8.290 nan 0.000 0.459 106 G N 3.227 111.976 108.800 -0.084 0.000 2.732 106 G HA2 0.409 4.369 3.960 -0.000 0.000 0.244 106 G HA3 0.409 4.369 3.960 -0.000 0.000 0.244 106 G C -2.591 172.239 174.900 -0.116 0.000 1.226 106 G CA -0.951 44.091 45.100 -0.097 0.000 0.860 106 G HN 0.597 nan 8.290 nan 0.000 0.583 107 P HA 0.371 nan 4.420 nan 0.000 0.278 107 P C -0.179 177.006 177.300 -0.192 0.000 1.238 107 P CA -0.482 62.529 63.100 -0.148 0.000 0.794 107 P CB 1.373 32.979 31.700 -0.156 0.000 0.955 108 V N -1.731 118.082 119.914 -0.167 0.000 2.769 108 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 108 V C -0.543 175.527 176.094 -0.040 0.000 1.058 108 V CA -1.434 60.792 62.300 -0.123 0.000 0.952 108 V CB 0.848 32.529 31.823 -0.236 0.000 1.019 108 V HN 0.440 nan 8.190 nan 0.000 0.445 109 W N 2.595 124.072 121.300 0.295 0.000 2.343 109 W HA 0.253 4.913 4.660 -0.000 0.000 0.337 109 W C 1.675 178.329 176.519 0.224 0.000 1.320 109 W CA -0.337 57.157 57.345 0.247 0.000 1.290 109 W CB 0.494 30.107 29.460 0.256 0.000 1.206 109 W HN 0.688 nan 8.180 nan 0.000 0.565 110 R N 2.602 123.318 120.500 0.359 0.000 2.391 110 R HA 0.127 4.467 4.340 -0.000 0.000 0.249 110 R C -0.407 175.994 176.300 0.168 0.000 0.957 110 R CA 0.017 56.245 56.100 0.212 0.000 1.093 110 R CB -0.514 29.855 30.300 0.114 0.000 1.156 110 R HN 0.478 nan 8.270 nan 0.000 0.526 111 K N -0.832 119.710 120.400 0.237 0.000 2.482 111 K HA 0.350 4.670 4.320 -0.000 0.000 0.257 111 K C -0.435 176.278 176.600 0.189 0.000 0.969 111 K CA -0.985 55.371 56.287 0.115 0.000 0.842 111 K CB 1.396 33.968 32.500 0.120 0.000 1.359 111 K HN -0.062 nan 8.250 nan 0.000 0.441 112 H N -0.786 118.326 119.070 0.069 0.000 2.562 112 H HA 0.030 4.586 4.556 0.000 0.000 0.267 112 H C -0.575 174.674 175.328 -0.132 0.000 0.959 112 H CA -0.037 55.992 56.048 -0.032 0.000 1.204 112 H CB 0.367 30.124 29.762 -0.008 0.000 1.430 112 H HN 0.452 nan 8.280 nan 0.000 0.545 113 Y N 1.760 122.020 120.300 -0.067 0.000 2.434 113 Y HA 0.333 4.883 4.550 -0.000 0.000 0.341 113 Y C -0.945 174.841 175.900 -0.191 0.000 0.965 113 Y CA -0.704 57.306 58.100 -0.151 0.000 1.205 113 Y CB 0.079 38.486 38.460 -0.089 0.000 1.121 113 Y HN -0.033 nan 8.280 nan 0.000 0.507 114 I N 5.513 125.853 120.570 -0.385 0.000 2.433 114 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 114 I C -0.145 175.833 176.117 -0.230 0.000 1.001 114 I CA -0.777 60.332 61.300 -0.318 0.000 1.119 114 I CB 2.154 39.905 38.000 -0.414 0.000 1.289 114 I HN 0.523 nan 8.210 nan 0.000 0.438 115 T N 2.762 117.223 114.554 -0.155 0.000 2.907 115 T HA 0.627 4.977 4.350 -0.000 0.000 0.284 115 T C -0.663 174.003 174.700 -0.058 0.000 1.004 115 T CA -0.503 61.523 62.100 -0.123 0.000 1.063 115 T CB 1.291 70.113 68.868 -0.076 0.000 0.992 115 T HN 0.504 nan 8.240 nan 0.000 0.483 116 Y N -0.209 119.955 120.300 -0.226 0.000 2.605 116 Y HA 0.835 5.385 4.550 -0.000 0.000 0.343 116 Y C -0.489 175.371 175.900 -0.067 0.000 1.036 116 Y CA -1.652 56.357 58.100 -0.151 0.000 1.065 116 Y CB 1.778 40.084 38.460 -0.258 0.000 1.288 116 Y HN 0.955 nan 8.280 nan 0.000 0.481 117 R N 2.706 123.264 120.500 0.097 0.000 2.604 117 R HA 0.566 4.906 4.340 -0.000 0.000 0.281 117 R C -1.941 174.428 176.300 0.114 0.000 1.020 117 R CA -0.724 55.389 56.100 0.021 0.000 0.899 117 R CB 1.628 31.934 30.300 0.010 0.000 1.205 117 R HN 0.948 nan 8.270 nan 0.000 0.450 118 I N 4.518 125.129 120.570 0.068 0.000 2.337 118 I HA 0.017 4.187 4.170 -0.000 0.000 0.291 118 I C 1.026 177.110 176.117 -0.056 0.000 1.046 118 I CA -0.168 61.106 61.300 -0.043 0.000 1.324 118 I CB 1.194 39.057 38.000 -0.228 0.000 1.409 118 I HN 0.791 nan 8.210 nan 0.000 0.494 119 N N 5.924 124.612 118.700 -0.019 0.000 2.142 119 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 119 N C 0.180 175.714 175.510 0.039 0.000 1.023 119 N CA 1.140 54.207 53.050 0.028 0.000 0.852 119 N CB 0.321 38.836 38.487 0.047 0.000 0.998 119 N HN 0.815 nan 8.380 nan 0.000 0.424 120 N N -2.262 116.440 118.700 0.002 0.000 2.927 120 N HA 0.083 4.823 4.740 -0.000 0.000 0.248 120 N C -1.937 173.574 175.510 0.003 0.000 1.443 120 N CA -0.564 52.538 53.050 0.087 0.000 0.870 120 N CB 0.578 39.145 38.487 0.133 0.000 1.444 120 N HN -0.025 nan 8.380 nan 0.000 0.519 121 Y N -0.258 120.073 120.300 0.053 0.000 2.361 121 Y HA 0.331 4.881 4.550 -0.000 0.000 0.337 121 Y C 0.729 176.414 175.900 -0.359 0.000 0.965 121 Y CA -0.618 57.396 58.100 -0.143 0.000 1.091 121 Y CB 2.110 40.514 38.460 -0.093 0.000 1.182 121 Y HN 0.605 nan 8.280 nan 0.000 0.450 122 T N 5.587 119.652 114.554 -0.816 0.000 2.902 122 T HA 0.046 4.396 4.350 -0.000 0.000 0.301 122 T C -1.298 173.261 174.700 -0.235 0.000 1.012 122 T CA -1.175 60.558 62.100 -0.611 0.000 1.151 122 T CB 0.589 68.887 68.868 -0.950 0.000 0.946 122 T HN 0.510 nan 8.240 nan 0.000 0.542 123 P HA -0.001 nan 4.420 nan 0.000 0.231 123 P C 0.420 177.724 177.300 0.008 0.000 1.158 123 P CA 0.618 63.708 63.100 -0.015 0.000 0.763 123 P CB 0.243 31.961 31.700 0.030 0.000 0.805 124 D N -0.812 119.576 120.400 -0.021 0.000 2.317 124 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 124 D C 1.094 177.331 176.300 -0.104 0.000 0.966 124 D CA 0.902 54.897 54.000 -0.008 0.000 0.876 124 D CB 0.027 40.663 40.800 -0.273 0.000 0.927 124 D HN 0.296 nan 8.370 nan 0.000 0.519 125 M N 0.351 119.887 119.600 -0.107 0.000 2.591 125 M HA 0.232 4.712 4.480 -0.000 0.000 0.306 125 M C -0.546 175.725 176.300 -0.048 0.000 1.190 125 M CA -0.865 54.383 55.300 -0.086 0.000 0.889 125 M CB 2.335 34.873 32.600 -0.104 0.000 1.728 125 M HN -0.322 nan 8.290 nan 0.000 0.458 126 N N 2.144 120.828 118.700 -0.028 0.000 2.356 126 N HA -0.026 4.714 4.740 -0.000 0.000 0.252 126 N C 0.659 176.147 175.510 -0.038 0.000 1.241 126 N CA 0.237 53.267 53.050 -0.033 0.000 0.861 126 N CB 0.835 39.307 38.487 -0.024 0.000 1.075 126 N HN 0.630 nan 8.380 nan 0.000 0.461 127 R N 3.007 123.448 120.500 -0.099 0.000 2.083 127 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 127 R C 0.902 177.172 176.300 -0.050 0.000 1.137 127 R CA 1.646 57.630 56.100 -0.192 0.000 0.951 127 R CB -0.008 30.004 30.300 -0.480 0.000 0.851 127 R HN 0.635 nan 8.270 nan 0.000 0.434 128 E N 0.089 120.269 120.200 -0.034 0.000 2.209 128 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 128 E C 1.443 178.107 176.600 0.108 0.000 0.993 128 E CA 1.179 57.605 56.400 0.044 0.000 0.819 128 E CB -0.057 29.654 29.700 0.019 0.000 0.745 128 E HN 0.441 nan 8.360 nan 0.000 0.477 129 D N 0.263 120.707 120.400 0.073 0.000 2.194 129 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 129 D C 2.057 178.454 176.300 0.161 0.000 0.964 129 D CA 0.507 54.566 54.000 0.100 0.000 0.846 129 D CB 0.060 40.879 40.800 0.032 0.000 0.962 129 D HN 0.030 nan 8.370 nan 0.000 0.490 130 V N 1.499 121.504 119.914 0.151 0.000 2.358 130 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 130 V C 1.930 178.153 176.094 0.215 0.000 1.047 130 V CA 1.560 63.958 62.300 0.164 0.000 1.035 130 V CB -0.341 31.628 31.823 0.243 0.000 0.658 130 V HN 0.033 nan 8.190 nan 0.000 0.452 131 D N -0.931 119.645 120.400 0.293 0.000 2.104 131 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 131 D C 1.932 178.374 176.300 0.237 0.000 0.994 131 D CA 1.724 55.894 54.000 0.282 0.000 0.830 131 D CB -0.326 40.629 40.800 0.258 0.000 0.959 131 D HN 0.566 nan 8.370 nan 0.000 0.452 132 Y N 1.373 121.741 120.300 0.114 0.000 2.114 132 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 132 Y C 2.286 178.240 175.900 0.090 0.000 1.143 132 Y CA 2.073 60.225 58.100 0.086 0.000 1.135 132 Y CB -0.378 38.110 38.460 0.047 0.000 0.980 132 Y HN -0.042 nan 8.280 nan 0.000 0.499 133 A N 0.484 123.459 122.820 0.258 0.000 1.883 133 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 133 A C 2.133 179.782 177.584 0.108 0.000 1.186 133 A CA 2.024 54.188 52.037 0.212 0.000 0.624 133 A CB -0.955 18.161 19.000 0.194 0.000 0.822 133 A HN 0.517 nan 8.150 nan 0.000 0.444 134 I N -0.420 120.174 120.570 0.040 0.000 2.202 134 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 134 I C 2.519 178.646 176.117 0.016 0.000 1.091 134 I CA 1.784 63.060 61.300 -0.040 0.000 1.368 134 I CB -1.343 36.665 38.000 0.013 0.000 1.058 134 I HN 0.470 nan 8.210 nan 0.000 0.410 135 R N 1.420 121.976 120.500 0.094 0.000 2.103 135 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 135 R C 2.264 178.580 176.300 0.028 0.000 1.142 135 R CA 2.110 58.277 56.100 0.112 0.000 0.960 135 R CB -0.146 30.194 30.300 0.066 0.000 0.858 135 R HN 0.103 nan 8.270 nan 0.000 0.439 136 K N -0.206 120.144 120.400 -0.084 0.000 2.155 136 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 136 K C 1.747 178.468 176.600 0.201 0.000 1.052 136 K CA 1.198 57.464 56.287 -0.035 0.000 0.948 136 K CB -0.064 32.279 32.500 -0.261 0.000 0.728 136 K HN 0.309 nan 8.250 nan 0.000 0.448 137 A N 0.024 122.909 122.820 0.109 0.000 1.873 137 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 137 A C 1.991 179.410 177.584 -0.275 0.000 1.186 137 A CA 1.331 53.224 52.037 -0.240 0.000 0.616 137 A CB -0.898 17.815 19.000 -0.477 0.000 0.823 137 A HN 0.347 nan 8.150 nan 0.000 0.442 138 F N 0.002 119.817 119.950 -0.224 0.000 2.126 138 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 138 F C 2.682 178.483 175.800 0.003 0.000 1.096 138 F CA 1.946 59.754 58.000 -0.320 0.000 1.255 138 F CB -0.277 38.381 39.000 -0.571 0.000 0.997 138 F HN 0.356 nan 8.300 nan 0.000 0.479 139 Q N 0.394 120.320 119.800 0.210 0.000 2.226 139 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 139 Q C 2.173 178.247 176.000 0.122 0.000 0.975 139 Q CA 1.379 57.294 55.803 0.187 0.000 0.866 139 Q CB -0.140 28.661 28.738 0.104 0.000 0.915 139 Q HN 0.303 nan 8.270 nan 0.000 0.440 140 V N -0.128 119.800 119.914 0.024 0.000 2.324 140 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 140 V C 1.546 177.539 176.094 -0.169 0.000 1.060 140 V CA 2.189 64.410 62.300 -0.131 0.000 1.042 140 V CB -0.595 31.041 31.823 -0.311 0.000 0.650 140 V HN 0.532 nan 8.190 nan 0.000 0.450 141 W N -0.807 120.562 121.300 0.116 0.000 2.494 141 W HA -0.029 4.631 4.660 0.000 0.000 0.286 141 W C 2.828 179.468 176.519 0.201 0.000 1.218 141 W CA 0.794 58.229 57.345 0.149 0.000 1.313 141 W CB -0.462 29.078 29.460 0.133 0.000 1.105 141 W HN 0.000 nan 8.180 nan 0.000 0.561 142 S N 0.695 116.698 115.700 0.506 0.000 2.400 142 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 142 S C 1.504 176.187 174.600 0.138 0.000 1.025 142 S CA 1.418 59.777 58.200 0.265 0.000 0.993 142 S CB -0.447 62.913 63.200 0.266 0.000 0.808 142 S HN 0.257 nan 8.310 nan 0.000 0.478 143 N N 0.981 119.759 118.700 0.130 0.000 2.381 143 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 143 N C 1.225 176.773 175.510 0.063 0.000 1.025 143 N CA 1.244 54.336 53.050 0.070 0.000 0.888 143 N CB -0.033 38.478 38.487 0.040 0.000 0.965 143 N HN 0.502 nan 8.380 nan 0.000 0.438 144 V N -3.470 116.504 119.914 0.099 0.000 3.253 144 V HA 0.394 4.514 4.120 -0.000 0.000 0.320 144 V C 0.402 176.565 176.094 0.115 0.000 1.442 144 V CA -0.005 62.352 62.300 0.096 0.000 1.097 144 V CB -0.115 31.768 31.823 0.099 0.000 1.008 144 V HN 0.162 nan 8.190 nan 0.000 0.463 145 T N -3.531 111.077 114.554 0.092 0.000 2.696 145 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 145 T C -2.843 171.822 174.700 -0.058 0.000 1.095 145 T CA -1.185 60.939 62.100 0.041 0.000 1.026 145 T CB 1.592 70.492 68.868 0.053 0.000 1.390 145 T HN -0.017 nan 8.240 nan 0.000 0.513 146 P HA 0.330 nan 4.420 nan 0.000 0.249 146 P C 0.052 177.153 177.300 -0.331 0.000 1.229 146 P CA -0.155 62.788 63.100 -0.261 0.000 0.788 146 P CB -0.108 31.324 31.700 -0.446 0.000 1.072 147 L N 0.590 121.584 121.223 -0.382 0.000 2.456 147 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 147 L C 0.842 177.343 176.870 -0.615 0.000 1.189 147 L CA 0.226 54.735 54.840 -0.551 0.000 0.846 147 L CB 0.244 41.890 42.059 -0.688 0.000 1.111 147 L HN -0.114 nan 8.230 nan 0.000 0.475 148 K N 3.595 123.560 120.400 -0.725 0.000 2.324 148 K HA 0.583 4.903 4.320 -0.000 0.000 0.253 148 K C -1.225 174.771 176.600 -1.006 0.000 0.932 148 K CA -0.542 55.338 56.287 -0.679 0.000 0.799 148 K CB 2.267 34.520 32.500 -0.411 0.000 1.154 148 K HN 0.159 nan 8.250 nan 0.000 0.425 149 F N 0.624 120.369 119.950 -0.340 0.000 2.507 149 F HA 0.364 4.890 4.527 -0.000 0.000 0.325 149 F C 0.437 176.037 175.800 -0.334 0.000 1.116 149 F CA -0.714 57.046 58.000 -0.399 0.000 0.930 149 F CB 2.169 40.888 39.000 -0.468 0.000 1.146 149 F HN 0.483 nan 8.300 nan 0.000 0.447 150 S N 2.148 117.723 115.700 -0.208 0.000 2.547 150 S HA 0.504 4.974 4.470 -0.000 0.000 0.281 150 S C -1.043 173.259 174.600 -0.497 0.000 1.118 150 S CA -1.104 56.951 58.200 -0.242 0.000 0.947 150 S CB 1.799 64.859 63.200 -0.233 0.000 1.053 150 S HN 0.661 nan 8.310 nan 0.000 0.482 151 K N 3.044 123.046 120.400 -0.663 0.000 2.368 151 K HA 0.439 4.759 4.320 -0.000 0.000 0.282 151 K C -0.116 176.226 176.600 -0.430 0.000 1.035 151 K CA -0.462 55.260 56.287 -0.943 0.000 0.973 151 K CB 0.191 32.310 32.500 -0.634 0.000 0.957 151 K HN 0.787 nan 8.250 nan 0.000 0.474 152 I N 0.670 121.019 120.570 -0.368 0.000 2.892 152 I HA 0.366 4.536 4.170 -0.000 0.000 0.306 152 I C -0.476 175.577 176.117 -0.107 0.000 1.078 152 I CA -0.906 60.293 61.300 -0.169 0.000 1.032 152 I CB 2.283 40.216 38.000 -0.113 0.000 1.229 152 I HN 0.579 nan 8.210 nan 0.000 0.435 153 N N 1.399 120.071 118.700 -0.047 0.000 2.170 153 N HA 0.143 4.883 4.740 -0.000 0.000 0.222 153 N C -0.473 175.042 175.510 0.008 0.000 1.218 153 N CA 0.289 53.335 53.050 -0.006 0.000 0.889 153 N CB 1.314 39.808 38.487 0.012 0.000 1.083 153 N HN 0.793 nan 8.380 nan 0.000 0.520 154 T N -0.942 113.612 114.554 -0.001 0.000 3.003 154 T HA 0.471 4.821 4.350 -0.000 0.000 0.354 154 T C -1.247 173.456 174.700 0.005 0.000 1.651 154 T CA 0.293 62.399 62.100 0.009 0.000 1.103 154 T CB 1.138 70.014 68.868 0.012 0.000 1.450 154 T HN 0.323 nan 8.240 nan 0.000 0.484 155 G N 3.978 112.785 108.800 0.012 0.000 2.862 155 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 155 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 155 G C -0.054 174.855 174.900 0.016 0.000 1.134 155 G CA -0.299 44.809 45.100 0.013 0.000 0.791 155 G HN 1.027 nan 8.290 nan 0.000 0.592 156 M N 1.081 120.696 119.600 0.024 0.000 2.274 156 M HA 0.232 4.712 4.480 -0.000 0.000 0.377 156 M C 1.150 177.468 176.300 0.030 0.000 1.428 156 M CA 1.270 56.591 55.300 0.034 0.000 0.907 156 M CB 0.076 32.701 32.600 0.041 0.000 1.974 156 M HN 1.289 nan 8.290 nan 0.000 0.479 157 A N 3.896 126.737 122.820 0.036 0.000 2.282 157 A HA 0.293 4.613 4.320 -0.000 0.000 0.319 157 A C 0.581 178.198 177.584 0.055 0.000 1.121 157 A CA -0.828 51.225 52.037 0.026 0.000 0.836 157 A CB 0.602 19.614 19.000 0.021 0.000 1.146 157 A HN 0.871 nan 8.150 nan 0.000 0.494 158 D N 0.221 120.633 120.400 0.020 0.000 2.092 158 D HA -0.074 4.566 4.640 -0.000 0.000 0.193 158 D C 0.258 176.637 176.300 0.132 0.000 0.994 158 D CA 1.790 55.804 54.000 0.023 0.000 0.828 158 D CB -0.016 40.615 40.800 -0.281 0.000 0.963 158 D HN 0.510 nan 8.370 nan 0.000 0.450 159 I N 1.283 121.924 120.570 0.117 0.000 2.355 159 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 159 I C -0.693 175.559 176.117 0.225 0.000 0.999 159 I CA -0.812 60.619 61.300 0.218 0.000 1.163 159 I CB 2.091 40.244 38.000 0.256 0.000 1.316 159 I HN -0.151 nan 8.210 nan 0.000 0.454 160 L N 8.388 129.741 121.223 0.216 0.000 2.282 160 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 160 L C -0.508 176.493 176.870 0.219 0.000 1.033 160 L CA -0.304 54.654 54.840 0.196 0.000 0.807 160 L CB 1.584 43.746 42.059 0.172 0.000 1.209 160 L HN 0.259 nan 8.230 nan 0.000 0.423 161 V N 6.042 126.061 119.914 0.176 0.000 2.407 161 V HA 0.546 4.666 4.120 -0.000 0.000 0.278 161 V C -0.322 175.792 176.094 0.033 0.000 1.037 161 V CA -0.458 61.916 62.300 0.123 0.000 0.900 161 V CB 1.587 33.442 31.823 0.053 0.000 0.983 161 V HN 0.553 nan 8.190 nan 0.000 0.459 162 V N 5.381 125.304 119.914 0.015 0.000 2.709 162 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 162 V C -0.900 175.077 176.094 -0.195 0.000 1.062 162 V CA -0.682 61.587 62.300 -0.053 0.000 0.901 162 V CB 1.996 33.741 31.823 -0.130 0.000 1.003 162 V HN 0.645 nan 8.190 nan 0.000 0.425 163 F N 2.724 122.668 119.950 -0.009 0.000 2.436 163 F HA 0.856 5.383 4.527 -0.000 0.000 0.340 163 F C 0.464 176.271 175.800 0.011 0.000 1.113 163 F CA -0.216 57.785 58.000 0.001 0.000 1.022 163 F CB 1.956 40.922 39.000 -0.057 0.000 1.128 163 F HN 0.665 nan 8.300 nan 0.000 0.466 164 A N 3.928 126.851 122.820 0.173 0.000 2.604 164 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 164 A C -1.214 176.494 177.584 0.205 0.000 1.067 164 A CA -1.081 51.021 52.037 0.109 0.000 0.683 164 A CB 1.846 20.776 19.000 -0.116 0.000 1.281 164 A HN 0.820 nan 8.150 nan 0.000 0.407 165 R N 0.944 121.584 120.500 0.232 0.000 2.832 165 R HA 0.791 5.131 4.340 -0.000 0.000 0.271 165 R C 0.697 177.214 176.300 0.362 0.000 0.996 165 R CA -0.012 56.264 56.100 0.293 0.000 0.977 165 R CB 1.070 31.484 30.300 0.190 0.000 1.168 165 R HN 2.317 nan 8.270 nan 0.000 0.482 166 G N 1.321 110.361 108.800 0.399 0.000 2.684 166 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.332 166 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.332 166 G C -0.090 175.038 174.900 0.380 0.000 1.306 166 G CA 0.484 45.788 45.100 0.340 0.000 1.002 166 G HN 1.079 nan 8.290 nan 0.000 0.545 167 A N 1.052 124.006 122.820 0.225 0.000 2.309 167 A HA 0.646 4.966 4.320 -0.000 0.000 0.290 167 A C 0.680 178.346 177.584 0.135 0.000 1.206 167 A CA 0.766 52.862 52.037 0.099 0.000 0.850 167 A CB 0.094 19.111 19.000 0.029 0.000 1.118 167 A HN 1.487 nan 8.150 nan 0.000 0.523 168 H N 1.730 120.825 119.070 0.041 0.000 3.367 168 H HA 0.362 4.918 4.556 -0.000 0.000 0.257 168 H C 0.696 176.043 175.328 0.032 0.000 1.201 168 H CA 0.334 56.407 56.048 0.042 0.000 1.102 168 H CB 0.090 29.878 29.762 0.044 0.000 1.656 168 H HN 1.448 nan 8.280 nan 0.000 0.662 169 G N 1.702 110.393 108.800 -0.182 0.000 2.141 169 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.164 169 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.164 169 G C -0.686 174.152 174.900 -0.103 0.000 1.009 169 G CA 0.073 45.116 45.100 -0.094 0.000 0.677 169 G HN 0.705 nan 8.290 nan 0.000 0.508 170 D N -1.415 118.872 120.400 -0.190 0.000 2.801 170 D HA 0.535 5.175 4.640 -0.000 0.000 0.277 170 D C 0.156 176.382 176.300 -0.122 0.000 1.125 170 D CA -0.582 53.381 54.000 -0.062 0.000 1.102 170 D CB 0.083 40.970 40.800 0.145 0.000 1.400 170 D HN -0.194 nan 8.370 nan 0.000 0.601 171 D N -1.381 118.948 120.400 -0.117 0.000 2.336 171 D HA 0.022 4.662 4.640 -0.000 0.000 0.229 171 D C -0.198 175.686 176.300 -0.694 0.000 1.061 171 D CA 0.502 54.234 54.000 -0.447 0.000 0.875 171 D CB -0.093 40.369 40.800 -0.563 0.000 0.904 171 D HN 0.360 nan 8.370 nan 0.000 0.525 172 H N -0.077 118.901 119.070 -0.154 0.000 2.379 172 H HA 0.469 5.025 4.556 0.000 0.000 0.229 172 H C -0.001 175.282 175.328 -0.075 0.000 1.423 172 H CA -0.652 55.309 56.048 -0.145 0.000 1.375 172 H CB 0.318 29.860 29.762 -0.366 0.000 1.592 172 H HN -0.070 nan 8.280 nan 0.000 0.507 173 A N 1.677 124.482 122.820 -0.023 0.000 2.561 173 A HA 0.175 4.495 4.320 -0.000 0.000 0.234 173 A C -0.145 177.518 177.584 0.131 0.000 1.055 173 A CA 0.176 52.225 52.037 0.020 0.000 0.756 173 A CB -0.032 18.987 19.000 0.032 0.000 0.986 173 A HN 0.316 nan 8.150 nan 0.000 0.505 174 F N 0.478 120.619 119.950 0.318 0.000 2.375 174 F HA 0.324 4.851 4.527 0.000 0.000 0.313 174 F C 1.103 176.984 175.800 0.134 0.000 1.176 174 F CA -0.117 58.005 58.000 0.202 0.000 1.142 174 F CB 0.816 39.901 39.000 0.142 0.000 1.275 174 F HN 0.656 nan 8.300 nan 0.000 0.544 175 D N -1.132 119.466 120.400 0.329 0.000 2.650 175 D HA 0.381 5.021 4.640 -0.000 0.000 0.265 175 D C 0.633 177.001 176.300 0.113 0.000 1.339 175 D CA 0.132 54.240 54.000 0.179 0.000 0.816 175 D CB -0.032 40.855 40.800 0.144 0.000 1.091 175 D HN 0.771 nan 8.370 nan 0.000 0.483 176 G N 1.118 109.985 108.800 0.111 0.000 2.750 176 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.228 176 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.228 176 G C -0.359 174.543 174.900 0.003 0.000 1.367 176 G CA -0.421 44.712 45.100 0.055 0.000 0.871 176 G HN 0.564 nan 8.290 nan 0.000 0.560 177 K N 0.803 121.191 120.400 -0.021 0.000 2.412 177 K HA 0.506 4.826 4.320 -0.000 0.000 0.281 177 K C 1.031 177.592 176.600 -0.065 0.000 1.027 177 K CA 1.083 57.331 56.287 -0.066 0.000 0.989 177 K CB -0.121 32.341 32.500 -0.064 0.000 0.935 177 K HN 2.576 nan 8.250 nan 0.000 0.475 178 G N 2.248 110.984 108.800 -0.106 0.000 2.728 178 G HA2 0.147 4.107 3.960 -0.000 0.000 0.294 178 G HA3 0.147 4.107 3.960 -0.000 0.000 0.294 178 G C 0.434 175.299 174.900 -0.057 0.000 1.342 178 G CA -0.460 44.586 45.100 -0.090 0.000 0.866 178 G HN 1.438 nan 8.290 nan 0.000 0.534 179 G N -0.806 107.975 108.800 -0.033 0.000 2.543 179 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.286 179 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.286 179 G C 0.656 175.559 174.900 0.004 0.000 1.153 179 G CA 0.694 45.796 45.100 0.004 0.000 0.968 179 G HN 1.826 nan 8.290 nan 0.000 0.544 180 I N 2.484 123.088 120.570 0.057 0.000 2.533 180 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 180 I C 1.671 177.777 176.117 -0.018 0.000 1.109 180 I CA -0.039 61.317 61.300 0.093 0.000 1.412 180 I CB 0.738 38.899 38.000 0.269 0.000 1.396 180 I HN 0.418 nan 8.210 nan 0.000 0.543 181 L N 6.173 127.368 121.223 -0.046 0.000 2.357 181 L HA 0.427 4.767 4.340 -0.000 0.000 0.211 181 L C 0.824 177.642 176.870 -0.086 0.000 1.075 181 L CA 0.203 54.983 54.840 -0.100 0.000 0.830 181 L CB -0.175 41.836 42.059 -0.080 0.000 0.996 181 L HN 0.780 nan 8.230 nan 0.000 0.467 182 A N -0.856 121.931 122.820 -0.055 0.000 2.566 182 A HA 0.602 4.922 4.320 -0.000 0.000 0.290 182 A C -1.509 176.097 177.584 0.038 0.000 1.071 182 A CA -0.601 51.333 52.037 -0.171 0.000 0.658 182 A CB 0.965 19.687 19.000 -0.463 0.000 1.285 182 A HN 0.321 nan 8.150 nan 0.000 0.427 183 H N -1.064 118.008 119.070 0.004 0.000 3.008 183 H HA 0.888 5.444 4.556 -0.000 0.000 0.354 183 H C -0.696 174.392 175.328 -0.399 0.000 1.252 183 H CA -0.651 55.288 56.048 -0.183 0.000 1.117 183 H CB 1.748 31.365 29.762 -0.241 0.000 1.857 183 H HN 1.595 nan 8.280 nan 0.000 0.547 184 A N 1.346 123.974 122.820 -0.321 0.000 2.556 184 A HA 0.631 4.951 4.320 -0.000 0.000 0.294 184 A C -1.948 175.223 177.584 -0.689 0.000 1.091 184 A CA -0.787 51.030 52.037 -0.366 0.000 0.704 184 A CB 1.604 20.529 19.000 -0.125 0.000 1.300 184 A HN 0.429 nan 8.150 nan 0.000 0.406 185 F N 0.736 120.561 119.950 -0.208 0.000 2.443 185 F HA 0.579 5.106 4.527 -0.000 0.000 0.335 185 F C 1.234 176.958 175.800 -0.127 0.000 1.104 185 F CA -0.118 57.759 58.000 -0.206 0.000 1.013 185 F CB 1.828 40.715 39.000 -0.189 0.000 1.136 185 F HN 0.783 nan 8.300 nan 0.000 0.470 186 G N 1.952 110.741 108.800 -0.018 0.000 2.684 186 G HA2 0.350 4.310 3.960 -0.000 0.000 0.255 186 G HA3 0.350 4.310 3.960 -0.000 0.000 0.255 186 G C -2.747 172.058 174.900 -0.158 0.000 1.219 186 G CA -1.296 43.758 45.100 -0.077 0.000 0.901 186 G HN 0.337 nan 8.290 nan 0.000 0.548 187 P HA 0.353 nan 4.420 nan 0.000 0.264 187 P C 0.548 177.462 177.300 -0.642 0.000 1.183 187 P CA 1.125 63.629 63.100 -0.993 0.000 0.763 187 P CB 1.011 31.956 31.700 -1.259 0.000 0.807 188 G N 0.884 109.310 108.800 -0.622 0.000 2.327 188 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 188 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 188 G C -0.877 173.986 174.900 -0.061 0.000 1.290 188 G CA -0.354 44.591 45.100 -0.259 0.000 0.857 188 G HN 0.517 nan 8.290 nan 0.000 0.520 189 S N -0.656 115.041 115.700 -0.005 0.000 2.645 189 S HA 0.786 5.256 4.470 -0.000 0.000 0.266 189 S C 1.405 176.024 174.600 0.031 0.000 1.258 189 S CA 0.909 59.142 58.200 0.056 0.000 0.990 189 S CB 1.031 64.255 63.200 0.040 0.000 0.967 189 S HN 2.830 nan 8.310 nan 0.000 0.556 190 G N 1.117 109.945 108.800 0.046 0.000 2.583 190 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.292 190 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.292 190 G C 0.629 175.527 174.900 -0.003 0.000 1.203 190 G CA 0.265 45.372 45.100 0.012 0.000 0.987 190 G HN 1.182 nan 8.290 nan 0.000 0.554 191 I N 3.126 123.636 120.570 -0.100 0.000 2.657 191 I HA 0.052 4.222 4.170 -0.000 0.000 0.261 191 I C 2.011 178.026 176.117 -0.171 0.000 1.212 191 I CA 1.111 62.277 61.300 -0.222 0.000 1.453 191 I CB -0.908 36.757 38.000 -0.558 0.000 1.092 191 I HN 0.780 nan 8.210 nan 0.000 0.452 192 G N 0.183 108.944 108.800 -0.065 0.000 2.321 192 G HA2 0.249 4.209 3.960 -0.000 0.000 0.237 192 G HA3 0.249 4.209 3.960 -0.000 0.000 0.237 192 G C 1.067 176.082 174.900 0.192 0.000 1.282 192 G CA 0.209 45.323 45.100 0.024 0.000 0.886 192 G HN 0.665 nan 8.290 nan 0.000 0.528 193 G N 2.170 111.120 108.800 0.251 0.000 2.267 193 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 193 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 193 G C 0.310 175.400 174.900 0.316 0.000 0.998 193 G CA 0.505 45.863 45.100 0.430 0.000 0.620 193 G HN 0.839 nan 8.290 nan 0.000 0.529 194 D N 1.192 121.753 120.400 0.268 0.000 2.399 194 D HA 0.558 5.198 4.640 -0.000 0.000 0.241 194 D C 0.540 176.940 176.300 0.166 0.000 1.133 194 D CA 1.099 55.243 54.000 0.240 0.000 0.890 194 D CB 1.254 42.205 40.800 0.252 0.000 1.201 194 D HN 0.900 nan 8.370 nan 0.000 0.432 195 A N 2.417 125.326 122.820 0.147 0.000 2.343 195 A HA 0.514 4.834 4.320 -0.000 0.000 0.316 195 A C -0.955 176.665 177.584 0.060 0.000 1.104 195 A CA -0.653 51.368 52.037 -0.026 0.000 0.768 195 A CB 0.775 19.751 19.000 -0.041 0.000 1.213 195 A HN 0.678 nan 8.150 nan 0.000 0.456 196 H N 0.753 119.656 119.070 -0.279 0.000 2.529 196 H HA 0.547 5.103 4.556 -0.000 0.000 0.348 196 H C -1.644 173.363 175.328 -0.535 0.000 1.079 196 H CA -0.459 55.453 56.048 -0.228 0.000 1.198 196 H CB 1.893 31.628 29.762 -0.046 0.000 1.521 196 H HN 0.588 nan 8.280 nan 0.000 0.514 197 F N 1.087 120.892 119.950 -0.241 0.000 2.467 197 F HA 0.081 4.608 4.527 -0.000 0.000 0.336 197 F C 0.297 175.910 175.800 -0.312 0.000 1.123 197 F CA -0.986 56.766 58.000 -0.413 0.000 0.964 197 F CB 1.400 39.744 39.000 -1.094 0.000 1.136 197 F HN 0.517 nan 8.300 nan 0.000 0.447 198 D N 2.841 122.913 120.400 -0.546 0.000 2.346 198 D HA -0.045 4.595 4.640 -0.000 0.000 0.267 198 D C 1.200 177.597 176.300 0.162 0.000 1.320 198 D CA 0.430 53.974 54.000 -0.760 0.000 0.951 198 D CB 0.698 40.826 40.800 -1.120 0.000 1.079 198 D HN 0.570 nan 8.370 nan 0.000 0.509 199 E N 2.492 122.842 120.200 0.250 0.000 2.331 199 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 199 E C 0.667 177.378 176.600 0.185 0.000 1.008 199 E CA 1.053 57.660 56.400 0.345 0.000 0.843 199 E CB 0.145 30.000 29.700 0.260 0.000 0.761 199 E HN 0.426 nan 8.360 nan 0.000 0.507 200 D N 0.391 120.836 120.400 0.075 0.000 2.363 200 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 200 D C -0.001 176.254 176.300 -0.077 0.000 0.994 200 D CA 0.380 54.391 54.000 0.017 0.000 0.890 200 D CB 0.074 40.886 40.800 0.020 0.000 0.906 200 D HN 0.235 nan 8.370 nan 0.000 0.530 201 E N -0.013 120.073 120.200 -0.191 0.000 2.345 201 E HA 0.143 4.493 4.350 -0.000 0.000 0.259 201 E C -0.359 175.985 176.600 -0.428 0.000 1.117 201 E CA -0.619 55.506 56.400 -0.458 0.000 0.913 201 E CB 0.854 29.971 29.700 -0.972 0.000 1.057 201 E HN -0.056 nan 8.360 nan 0.000 0.432 202 F N 1.535 121.145 119.950 -0.567 0.000 2.334 202 F HA 0.267 4.794 4.527 -0.000 0.000 0.367 202 F C -0.967 174.563 175.800 -0.451 0.000 1.115 202 F CA -1.273 56.506 58.000 -0.368 0.000 1.116 202 F CB 0.290 39.165 39.000 -0.209 0.000 1.230 202 F HN 0.309 nan 8.300 nan 0.000 0.484 203 W N 5.530 126.526 121.300 -0.506 0.000 2.287 203 W HA 0.450 5.110 4.660 -0.000 0.000 0.313 203 W C 0.379 176.502 176.519 -0.660 0.000 1.267 203 W CA -0.245 56.847 57.345 -0.422 0.000 1.201 203 W CB 1.253 30.562 29.460 -0.252 0.000 1.196 203 W HN 0.617 nan 8.180 nan 0.000 0.536 204 T N -1.838 112.563 114.554 -0.256 0.000 2.864 204 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 204 T C 0.558 175.156 174.700 -0.170 0.000 1.082 204 T CA -0.501 61.366 62.100 -0.389 0.000 1.009 204 T CB 1.523 69.894 68.868 -0.830 0.000 1.234 204 T HN 0.351 nan 8.240 nan 0.000 0.526 205 T N -1.206 113.255 114.554 -0.155 0.000 3.206 205 T HA 0.291 4.641 4.350 -0.000 0.000 0.253 205 T C 0.640 175.404 174.700 0.106 0.000 1.042 205 T CA -0.098 62.021 62.100 0.031 0.000 0.931 205 T CB -0.918 67.997 68.868 0.078 0.000 1.029 205 T HN 0.953 nan 8.240 nan 0.000 0.564 206 H N -1.111 118.026 119.070 0.112 0.000 3.681 206 H HA 0.490 5.046 4.556 -0.000 0.000 0.332 206 H C 0.792 176.062 175.328 -0.098 0.000 1.668 206 H CA -0.086 56.008 56.048 0.077 0.000 1.170 206 H CB 0.621 30.391 29.762 0.014 0.000 1.645 206 H HN 0.103 nan 8.280 nan 0.000 0.703 207 S N -0.394 115.200 115.700 -0.175 0.000 2.528 207 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 207 S C 1.130 175.555 174.600 -0.292 0.000 0.985 207 S CA 0.130 57.764 58.200 -0.944 0.000 0.914 207 S CB -0.507 62.133 63.200 -0.933 0.000 0.776 207 S HN 0.803 nan 8.310 nan 0.000 0.526 208 G N 0.377 109.274 108.800 0.163 0.000 2.606 208 G HA2 0.489 4.449 3.960 -0.000 0.000 0.252 208 G HA3 0.489 4.449 3.960 -0.000 0.000 0.252 208 G C 0.834 175.731 174.900 -0.005 0.000 1.206 208 G CA -0.101 45.095 45.100 0.160 0.000 0.861 208 G HN 1.093 nan 8.290 nan 0.000 0.561 209 G N -0.354 108.475 108.800 0.048 0.000 2.596 209 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.295 209 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.295 209 G C 0.185 174.971 174.900 -0.189 0.000 1.240 209 G CA 0.631 45.724 45.100 -0.011 0.000 0.985 209 G HN 1.403 nan 8.290 nan 0.000 0.555 210 T N 0.821 115.162 114.554 -0.356 0.000 2.792 210 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 210 T C 0.079 174.738 174.700 -0.069 0.000 0.990 210 T CA -0.193 61.643 62.100 -0.440 0.000 0.960 210 T CB 1.474 69.779 68.868 -0.939 0.000 0.939 210 T HN 0.754 nan 8.240 nan 0.000 0.439 211 N N 2.474 121.335 118.700 0.268 0.000 2.431 211 N HA 0.115 4.855 4.740 -0.000 0.000 0.265 211 N C 1.027 176.822 175.510 0.475 0.000 1.184 211 N CA -0.370 52.914 53.050 0.390 0.000 0.943 211 N CB 0.555 39.387 38.487 0.575 0.000 1.080 211 N HN 0.481 nan 8.380 nan 0.000 0.477 212 L N 5.706 127.179 121.223 0.417 0.000 2.056 212 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 212 L C 1.633 178.569 176.870 0.110 0.000 1.078 212 L CA 1.617 56.616 54.840 0.265 0.000 0.749 212 L CB -0.914 41.169 42.059 0.040 0.000 0.901 212 L HN 0.750 nan 8.230 nan 0.000 0.433 213 F N -0.430 119.533 119.950 0.022 0.000 2.065 213 F HA -0.283 4.245 4.527 0.000 0.000 0.298 213 F C 2.228 177.963 175.800 -0.108 0.000 1.112 213 F CA 2.097 60.057 58.000 -0.066 0.000 1.212 213 F CB -0.343 38.624 39.000 -0.055 0.000 0.975 213 F HN 0.086 nan 8.300 nan 0.000 0.476 214 L N -0.210 120.893 121.223 -0.200 0.000 2.046 214 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 214 L C 2.329 179.075 176.870 -0.207 0.000 1.077 214 L CA 2.052 56.631 54.840 -0.436 0.000 0.747 214 L CB -0.790 41.189 42.059 -0.134 0.000 0.896 214 L HN 0.268 nan 8.230 nan 0.000 0.432 215 T N -0.120 114.506 114.554 0.120 0.000 2.746 215 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 215 T C 1.838 176.653 174.700 0.192 0.000 1.039 215 T CA 1.301 63.561 62.100 0.267 0.000 1.142 215 T CB -0.249 68.940 68.868 0.535 0.000 0.866 215 T HN 0.509 nan 8.240 nan 0.000 0.444 216 A N 0.795 123.649 122.820 0.058 0.000 1.969 216 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 216 A C 2.557 180.036 177.584 -0.174 0.000 1.169 216 A CA 0.996 53.035 52.037 0.004 0.000 0.635 216 A CB -0.836 18.022 19.000 -0.236 0.000 0.810 216 A HN 0.361 nan 8.150 nan 0.000 0.445 217 V N -0.609 119.095 119.914 -0.350 0.000 2.295 217 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 217 V C 2.428 178.593 176.094 0.118 0.000 1.049 217 V CA 2.471 64.609 62.300 -0.269 0.000 1.024 217 V CB -0.998 30.435 31.823 -0.650 0.000 0.648 217 V HN 0.859 nan 8.190 nan 0.000 0.447 218 H N 0.418 119.471 119.070 -0.029 0.000 2.290 218 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 218 H C 2.345 177.634 175.328 -0.065 0.000 1.087 218 H CA 2.152 58.211 56.048 0.018 0.000 1.291 218 H CB 0.120 29.907 29.762 0.042 0.000 1.369 218 H HN 0.367 nan 8.280 nan 0.000 0.492 219 E N 0.477 120.742 120.200 0.108 0.000 2.077 219 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 219 E C 2.572 179.107 176.600 -0.109 0.000 0.989 219 E CA 1.174 57.582 56.400 0.013 0.000 0.800 219 E CB -0.310 29.318 29.700 -0.119 0.000 0.746 219 E HN 0.630 nan 8.360 nan 0.000 0.452 220 I N 1.199 121.661 120.570 -0.179 0.000 2.264 220 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 220 I C 2.483 178.331 176.117 -0.448 0.000 1.111 220 I CA 1.218 62.325 61.300 -0.321 0.000 1.382 220 I CB -0.661 37.001 38.000 -0.564 0.000 1.060 220 I HN 0.120 nan 8.210 nan 0.000 0.418 221 G N 0.415 108.912 108.800 -0.505 0.000 2.529 221 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 221 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 221 G C 1.521 176.120 174.900 -0.502 0.000 1.177 221 G CA 1.023 45.656 45.100 -0.778 0.000 0.773 221 G HN 0.357 nan 8.290 nan 0.000 0.573 222 H N 0.752 119.627 119.070 -0.325 0.000 2.321 222 H HA -0.017 4.539 4.556 0.000 0.000 0.300 222 H C 3.094 178.323 175.328 -0.166 0.000 1.087 222 H CA 1.434 57.323 56.048 -0.264 0.000 1.319 222 H CB -0.667 28.933 29.762 -0.270 0.000 1.379 222 H HN 0.293 nan 8.280 nan 0.000 0.501 223 S N 0.567 116.277 115.700 0.017 0.000 2.420 223 S HA -0.110 4.360 4.470 -0.000 0.000 0.237 223 S C 2.216 176.981 174.600 0.275 0.000 1.023 223 S CA 0.856 59.139 58.200 0.140 0.000 0.991 223 S CB -0.209 63.077 63.200 0.143 0.000 0.792 223 S HN 0.294 nan 8.310 nan 0.000 0.488 224 L N -0.282 120.999 121.223 0.097 0.000 2.567 224 L HA 0.275 4.615 4.340 -0.000 0.000 0.225 224 L C 1.729 178.705 176.870 0.177 0.000 1.119 224 L CA 0.493 55.481 54.840 0.246 0.000 0.871 224 L CB -0.026 42.025 42.059 -0.013 0.000 1.036 224 L HN 0.508 nan 8.230 nan 0.000 0.459 225 G N -0.271 108.533 108.800 0.006 0.000 2.227 225 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.168 225 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.168 225 G C 0.113 174.969 174.900 -0.073 0.000 1.006 225 G CA -0.621 44.450 45.100 -0.047 0.000 0.684 225 G HN 0.086 nan 8.290 nan 0.000 0.489 226 L N 0.952 122.106 121.223 -0.115 0.000 2.439 226 L HA 0.654 4.994 4.340 -0.000 0.000 0.261 226 L C 1.382 178.208 176.870 -0.073 0.000 1.153 226 L CA 0.008 54.770 54.840 -0.129 0.000 0.808 226 L CB 0.942 42.864 42.059 -0.228 0.000 1.126 226 L HN 0.216 nan 8.230 nan 0.000 0.460 227 G N -0.945 107.814 108.800 -0.068 0.000 2.795 227 G HA2 0.395 4.355 3.960 -0.000 0.000 0.267 227 G HA3 0.395 4.355 3.960 -0.000 0.000 0.267 227 G C -0.952 173.926 174.900 -0.037 0.000 1.362 227 G CA -0.596 44.466 45.100 -0.063 0.000 1.048 227 G HN 0.621 nan 8.290 nan 0.000 0.547 228 H N -0.971 118.141 119.070 0.070 0.000 2.551 228 H HA 0.441 4.997 4.556 -0.000 0.000 0.358 228 H C 0.271 175.624 175.328 0.042 0.000 1.151 228 H CA -0.009 56.068 56.048 0.050 0.000 1.374 228 H CB 1.472 31.262 29.762 0.048 0.000 1.473 228 H HN 0.399 nan 8.280 nan 0.000 0.574 229 S N 0.216 116.055 115.700 0.232 0.000 2.654 229 S HA 0.100 4.570 4.470 -0.000 0.000 0.283 229 S C 1.098 175.828 174.600 0.217 0.000 1.180 229 S CA -0.356 57.964 58.200 0.199 0.000 1.021 229 S CB 0.918 64.255 63.200 0.228 0.000 1.018 229 S HN 0.747 nan 8.310 nan 0.000 0.532 230 S N 1.468 117.295 115.700 0.212 0.000 2.548 230 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 230 S C 0.168 174.977 174.600 0.348 0.000 0.976 230 S CA -0.164 58.194 58.200 0.264 0.000 0.908 230 S CB -0.185 63.107 63.200 0.154 0.000 0.781 230 S HN 0.708 nan 8.310 nan 0.000 0.519 231 D N 3.491 124.053 120.400 0.270 0.000 2.325 231 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 231 D C -1.494 174.800 176.300 -0.009 0.000 1.196 231 D CA -2.264 51.809 54.000 0.120 0.000 0.866 231 D CB 1.720 42.565 40.800 0.075 0.000 1.101 231 D HN 0.072 nan 8.370 nan 0.000 0.476 232 P HA -0.111 nan 4.420 nan 0.000 0.225 232 P C 0.645 177.708 177.300 -0.394 0.000 1.148 232 P CA 0.789 63.319 63.100 -0.949 0.000 0.779 232 P CB 0.405 31.602 31.700 -0.838 0.000 0.780 233 K N -0.300 119.988 120.400 -0.187 0.000 2.366 233 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 233 K C 1.208 177.786 176.600 -0.036 0.000 1.044 233 K CA 0.085 56.309 56.287 -0.106 0.000 0.973 233 K CB -0.091 32.359 32.500 -0.084 0.000 0.767 233 K HN 0.087 nan 8.250 nan 0.000 0.475 234 A N 0.998 123.836 122.820 0.029 0.000 2.388 234 A HA 0.084 4.404 4.320 -0.000 0.000 0.257 234 A C 1.174 178.879 177.584 0.201 0.000 1.095 234 A CA -0.290 51.817 52.037 0.117 0.000 0.791 234 A CB 0.966 20.066 19.000 0.166 0.000 1.029 234 A HN 0.036 nan 8.150 nan 0.000 0.489 235 V N 2.737 122.788 119.914 0.228 0.000 2.667 235 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 235 V C 1.587 177.918 176.094 0.396 0.000 1.065 235 V CA 1.718 64.204 62.300 0.311 0.000 1.083 235 V CB -0.449 31.589 31.823 0.360 0.000 0.692 235 V HN 0.792 nan 8.190 nan 0.000 0.468 236 M N -0.625 119.165 119.600 0.318 0.000 2.659 236 M HA 0.141 4.621 4.480 -0.000 0.000 0.243 236 M C 0.630 177.150 176.300 0.366 0.000 1.111 236 M CA -0.399 55.044 55.300 0.238 0.000 1.070 236 M CB -1.420 31.230 32.600 0.083 0.000 1.525 236 M HN 0.350 nan 8.290 nan 0.000 0.517 237 F N 2.553 122.621 119.950 0.195 0.000 2.572 237 F HA 0.076 4.603 4.527 0.000 0.000 0.370 237 F C -1.415 174.408 175.800 0.038 0.000 1.103 237 F CA -1.289 56.768 58.000 0.094 0.000 1.286 237 F CB 0.626 39.659 39.000 0.055 0.000 1.105 237 F HN -0.010 nan 8.300 nan 0.000 0.583 238 P HA -0.059 nan 4.420 nan 0.000 0.220 238 P C -0.300 176.800 177.300 -0.332 0.000 1.148 238 P CA 1.276 63.965 63.100 -0.686 0.000 0.803 238 P CB 0.091 31.301 31.700 -0.817 0.000 0.782 239 T N -0.201 114.273 114.554 -0.134 0.000 2.795 239 T HA 0.204 4.554 4.350 -0.000 0.000 0.282 239 T C -0.594 174.217 174.700 0.185 0.000 0.980 239 T CA -0.375 61.777 62.100 0.087 0.000 1.012 239 T CB 0.255 69.268 68.868 0.241 0.000 0.936 239 T HN -0.078 nan 8.240 nan 0.000 0.457 240 Y N 3.806 124.112 120.300 0.010 0.000 2.511 240 Y HA 0.328 4.878 4.550 0.000 0.000 0.332 240 Y C 0.407 176.352 175.900 0.076 0.000 1.177 240 Y CA 0.217 58.334 58.100 0.028 0.000 1.422 240 Y CB 0.417 38.882 38.460 0.008 0.000 1.271 240 Y HN 0.391 nan 8.280 nan 0.000 0.550 241 K N 7.449 127.602 120.400 -0.412 0.000 2.588 241 K HA 0.110 4.430 4.320 -0.000 0.000 0.250 241 K C -2.072 174.257 176.600 -0.451 0.000 0.972 241 K CA -0.719 55.395 56.287 -0.289 0.000 0.821 241 K CB 0.733 33.183 32.500 -0.083 0.000 1.249 241 K HN 0.764 nan 8.250 nan 0.000 0.442 242 Y N 3.711 123.729 120.300 -0.469 0.000 2.610 242 Y HA 0.232 4.782 4.550 -0.000 0.000 0.332 242 Y C -0.792 175.039 175.900 -0.115 0.000 1.201 242 Y CA 0.624 58.537 58.100 -0.312 0.000 1.465 242 Y CB 0.614 39.045 38.460 -0.048 0.000 1.283 242 Y HN 0.241 nan 8.280 nan 0.000 0.563 243 V N 5.457 124.867 119.914 -0.839 0.000 2.841 243 V HA 0.209 4.329 4.120 -0.000 0.000 0.310 243 V C -0.730 174.821 176.094 -0.905 0.000 1.090 243 V CA -1.383 60.550 62.300 -0.611 0.000 0.930 243 V CB 1.868 33.611 31.823 -0.134 0.000 1.014 243 V HN 0.787 nan 8.190 nan 0.000 0.425 244 D N 1.369 121.477 120.400 -0.487 0.000 2.372 244 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 244 D C 1.106 177.363 176.300 -0.072 0.000 1.121 244 D CA -0.005 53.866 54.000 -0.215 0.000 0.898 244 D CB 1.139 41.957 40.800 0.030 0.000 1.202 244 D HN 0.585 nan 8.370 nan 0.000 0.428 245 I N 2.925 123.465 120.570 -0.050 0.000 2.315 245 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 245 I C 1.340 177.408 176.117 -0.081 0.000 1.125 245 I CA 1.507 62.709 61.300 -0.163 0.000 1.392 245 I CB -0.138 37.654 38.000 -0.347 0.000 1.065 245 I HN 0.527 nan 8.210 nan 0.000 0.424 246 N N -0.991 117.694 118.700 -0.025 0.000 2.354 246 N HA -0.163 4.577 4.740 -0.000 0.000 0.179 246 N C 1.686 177.206 175.510 0.018 0.000 1.021 246 N CA 1.472 54.521 53.050 -0.003 0.000 0.887 246 N CB 0.040 38.528 38.487 0.001 0.000 0.974 246 N HN 0.338 nan 8.380 nan 0.000 0.437 247 T N -1.011 113.560 114.554 0.029 0.000 3.057 247 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 247 T C 0.230 174.937 174.700 0.012 0.000 1.094 247 T CA -0.361 61.744 62.100 0.007 0.000 1.088 247 T CB -0.348 68.518 68.868 -0.003 0.000 0.934 247 T HN 0.107 nan 8.240 nan 0.000 0.497 248 F N 4.133 124.049 119.950 -0.055 0.000 2.578 248 F HA 0.424 4.951 4.527 -0.000 0.000 0.376 248 F C 0.262 176.038 175.800 -0.039 0.000 1.085 248 F CA -0.495 57.484 58.000 -0.035 0.000 1.260 248 F CB 0.350 39.391 39.000 0.068 0.000 1.095 248 F HN -0.039 nan 8.300 nan 0.000 0.573 249 R N 6.573 126.407 120.500 -1.110 0.000 2.744 249 R HA 0.404 4.744 4.340 -0.000 0.000 0.279 249 R C -0.957 174.549 176.300 -1.323 0.000 0.977 249 R CA -1.211 54.298 56.100 -0.986 0.000 0.906 249 R CB 1.735 31.762 30.300 -0.456 0.000 1.197 249 R HN 0.737 nan 8.270 nan 0.000 0.463 250 L N 1.998 122.704 121.223 -0.862 0.000 2.543 250 L HA -0.031 4.309 4.340 -0.000 0.000 0.285 250 L C 1.228 177.916 176.870 -0.304 0.000 1.236 250 L CA 0.475 55.033 54.840 -0.470 0.000 0.871 250 L CB 0.217 42.077 42.059 -0.331 0.000 1.121 250 L HN 0.764 nan 8.230 nan 0.000 0.501 251 S N 2.129 117.724 115.700 -0.175 0.000 2.655 251 S HA 0.382 4.852 4.470 -0.000 0.000 0.265 251 S C 1.036 175.607 174.600 -0.049 0.000 1.240 251 S CA -0.256 57.881 58.200 -0.104 0.000 0.986 251 S CB 1.525 64.694 63.200 -0.051 0.000 0.985 251 S HN 0.675 nan 8.310 nan 0.000 0.562 252 A N 0.375 123.175 122.820 -0.032 0.000 1.933 252 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 252 A C 1.774 179.375 177.584 0.027 0.000 1.175 252 A CA 1.997 54.031 52.037 -0.005 0.000 0.628 252 A CB -1.495 17.500 19.000 -0.008 0.000 0.814 252 A HN 1.001 nan 8.150 nan 0.000 0.444 253 D N -0.118 120.303 120.400 0.036 0.000 2.104 253 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 253 D C 1.344 177.703 176.300 0.099 0.000 0.994 253 D CA 1.674 55.712 54.000 0.064 0.000 0.830 253 D CB -0.105 40.739 40.800 0.072 0.000 0.959 253 D HN 0.401 nan 8.370 nan 0.000 0.452 254 D N -0.308 120.162 120.400 0.117 0.000 2.117 254 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 254 D C 2.279 178.725 176.300 0.244 0.000 0.987 254 D CA 0.661 54.790 54.000 0.216 0.000 0.829 254 D CB -0.140 40.776 40.800 0.194 0.000 0.961 254 D HN 0.395 nan 8.370 nan 0.000 0.460 255 I N 0.607 121.262 120.570 0.140 0.000 2.252 255 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 255 I C 2.654 178.850 176.117 0.131 0.000 1.102 255 I CA 0.652 62.035 61.300 0.139 0.000 1.385 255 I CB -0.109 37.928 38.000 0.062 0.000 1.064 255 I HN -0.116 nan 8.210 nan 0.000 0.414 256 R N 1.105 121.661 120.500 0.094 0.000 2.083 256 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 256 R C 2.278 178.629 176.300 0.085 0.000 1.137 256 R CA 1.934 58.079 56.100 0.075 0.000 0.951 256 R CB -0.626 29.707 30.300 0.056 0.000 0.851 256 R HN 0.408 nan 8.270 nan 0.000 0.434 257 G N 0.440 109.301 108.800 0.102 0.000 2.408 257 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G C 1.301 176.255 174.900 0.090 0.000 1.150 257 G CA 0.668 45.817 45.100 0.081 0.000 0.776 257 G HN 0.357 nan 8.290 nan 0.000 0.542 258 I N 0.100 120.771 120.570 0.167 0.000 2.500 258 I HA 0.034 4.204 4.170 -0.000 0.000 0.252 258 I C 2.652 178.897 176.117 0.214 0.000 1.142 258 I CA 0.968 62.390 61.300 0.203 0.000 1.451 258 I CB -0.030 38.159 38.000 0.315 0.000 1.093 258 I HN 0.170 nan 8.210 nan 0.000 0.430 259 Q N -0.588 119.313 119.800 0.169 0.000 2.245 259 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 259 Q C 2.276 178.322 176.000 0.077 0.000 0.955 259 Q CA 1.436 57.318 55.803 0.132 0.000 0.870 259 Q CB -0.102 28.700 28.738 0.106 0.000 0.945 259 Q HN 0.639 nan 8.270 nan 0.000 0.461 260 S N 0.035 115.767 115.700 0.052 0.000 2.453 260 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 260 S C 1.812 176.383 174.600 -0.048 0.000 1.005 260 S CA 0.460 58.666 58.200 0.009 0.000 0.949 260 S CB -0.119 63.087 63.200 0.009 0.000 0.774 260 S HN 0.292 nan 8.310 nan 0.000 0.510 261 L N -1.521 119.650 121.223 -0.087 0.000 2.209 261 L HA 0.217 4.557 4.340 -0.000 0.000 0.207 261 L C 1.553 178.113 176.870 -0.516 0.000 1.094 261 L CA 0.960 55.602 54.840 -0.329 0.000 0.790 261 L CB -0.246 41.538 42.059 -0.459 0.000 0.932 261 L HN 0.333 nan 8.230 nan 0.000 0.447 262 Y N -0.796 119.538 120.300 0.057 0.000 2.563 262 Y HA 0.417 4.967 4.550 -0.000 0.000 0.250 262 Y C 1.260 177.175 175.900 0.025 0.000 1.126 262 Y CA 0.095 58.229 58.100 0.056 0.000 1.231 262 Y CB 0.816 39.293 38.460 0.029 0.000 1.288 262 Y HN 0.134 nan 8.280 nan 0.000 0.537 263 G N 1.587 110.465 108.800 0.130 0.000 2.828 263 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.463 263 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.463 263 G C -0.917 174.034 174.900 0.085 0.000 1.394 263 G CA -0.338 44.818 45.100 0.092 0.000 0.862 263 G HN 0.318 nan 8.290 nan 0.000 0.540 264 D N -0.179 120.258 120.400 0.061 0.000 2.437 264 D HA 0.673 5.313 4.640 -0.000 0.000 0.259 264 D C -2.548 173.769 176.300 0.028 0.000 1.118 264 D CA -1.803 52.227 54.000 0.051 0.000 1.017 264 D CB 0.259 41.087 40.800 0.046 0.000 1.120 264 D HN 0.458 nan 8.370 nan 0.000 0.541 265 P HA 0.248 nan 4.420 nan 0.000 0.271 265 P C -0.832 176.480 177.300 0.021 0.000 1.216 265 P CA -0.044 63.062 63.100 0.012 0.000 0.776 265 P CB 0.418 32.127 31.700 0.014 0.000 0.881 266 K N -0.149 120.265 120.400 0.024 0.000 3.139 266 K HA -0.095 4.225 4.320 -0.000 0.000 0.251 266 K C -0.833 175.781 176.600 0.023 0.000 1.230 266 K CA 0.492 56.795 56.287 0.026 0.000 0.763 266 K CB -1.732 30.780 32.500 0.020 0.000 1.512 266 K HN 0.725 nan 8.250 nan 0.000 0.521 267 E N 1.464 121.677 120.200 0.022 0.000 2.316 267 E HA 0.617 4.966 4.350 -0.000 0.000 0.254 267 E C -0.516 176.095 176.600 0.019 0.000 0.902 267 E CA -0.840 55.572 56.400 0.020 0.000 0.801 267 E CB 1.062 30.772 29.700 0.017 0.000 1.270 267 E HN 0.246 nan 8.360 nan 0.000 0.414 268 N N 0.000 118.712 118.700 0.020 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 53.062 53.050 0.019 0.000 0.885 268 N CB 0.000 38.498 38.487 0.018 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667