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 1os2_1_C 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 0.000 176.274 176.300 -0.043 0.000 1.140 104 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 104 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 105 M N 0.914 120.482 119.600 -0.053 0.000 2.631 105 M HA 0.766 5.247 4.480 0.001 0.000 0.288 105 M C 0.658 176.912 176.300 -0.075 0.000 1.260 105 M CA -1.009 54.253 55.300 -0.064 0.000 0.842 105 M CB 1.956 34.513 32.600 -0.072 0.000 1.743 105 M HN 0.733 nan 8.290 nan 0.000 0.461 106 G N 1.016 109.765 108.800 -0.084 0.000 2.594 106 G HA2 0.472 4.433 3.960 0.001 0.000 0.243 106 G HA3 0.472 4.433 3.960 0.001 0.000 0.243 106 G C -2.694 172.133 174.900 -0.122 0.000 1.229 106 G CA -0.811 44.231 45.100 -0.096 0.000 0.843 106 G HN 0.398 nan 8.290 nan 0.000 0.578 107 P HA 0.298 nan 4.420 nan 0.000 0.265 107 P C -0.498 176.682 177.300 -0.200 0.000 1.193 107 P CA -0.111 62.882 63.100 -0.179 0.000 0.765 107 P CB 1.294 32.882 31.700 -0.187 0.000 0.823 108 V N 4.315 124.090 119.914 -0.231 0.000 2.966 108 V HA 0.328 4.448 4.120 0.001 0.000 0.288 108 V C -1.684 174.356 176.094 -0.090 0.000 1.380 108 V CA -0.810 61.391 62.300 -0.166 0.000 0.966 108 V CB 1.005 32.696 31.823 -0.220 0.000 1.115 108 V HN 0.454 nan 8.190 nan 0.000 0.436 109 W N 5.743 127.197 121.300 0.255 0.000 2.210 109 W HA 0.417 5.077 4.660 0.001 0.000 0.330 109 W C 1.159 177.791 176.519 0.188 0.000 1.334 109 W CA -0.505 56.962 57.345 0.205 0.000 1.227 109 W CB 0.535 30.117 29.460 0.203 0.000 1.178 109 W HN 0.428 nan 8.180 nan 0.000 0.560 110 R N 3.821 124.508 120.500 0.311 0.000 4.779 110 R HA 0.177 4.518 4.340 0.001 0.000 0.217 110 R C -0.476 175.916 176.300 0.153 0.000 1.934 110 R CA 0.055 56.264 56.100 0.181 0.000 1.623 110 R CB -0.821 29.539 30.300 0.100 0.000 1.364 110 R HN 0.488 nan 8.270 nan 0.000 0.799 111 K N -0.937 119.581 120.400 0.196 0.000 2.562 111 K HA 0.271 4.592 4.320 0.001 0.000 0.267 111 K C -0.109 176.532 176.600 0.067 0.000 0.938 111 K CA -0.668 55.669 56.287 0.083 0.000 0.840 111 K CB 2.013 34.581 32.500 0.113 0.000 1.390 111 K HN 0.225 nan 8.250 nan 0.000 0.428 112 H N -0.084 118.871 119.070 -0.193 0.000 2.557 112 H HA 0.129 4.686 4.556 0.001 0.000 0.281 112 H C -0.258 174.813 175.328 -0.428 0.000 0.990 112 H CA 0.072 55.907 56.048 -0.355 0.000 1.278 112 H CB 0.618 30.082 29.762 -0.496 0.000 1.451 112 H HN 0.378 nan 8.280 nan 0.000 0.516 113 Y N 1.667 121.915 120.300 -0.086 0.000 2.404 113 Y HA 0.307 4.858 4.550 0.001 0.000 0.344 113 Y C -0.324 175.440 175.900 -0.227 0.000 0.970 113 Y CA -0.619 57.379 58.100 -0.170 0.000 1.180 113 Y CB 0.727 39.128 38.460 -0.099 0.000 1.138 113 Y HN -0.040 nan 8.280 nan 0.000 0.510 114 I N 3.635 124.104 120.570 -0.168 0.000 2.465 114 I HA 0.322 4.492 4.170 0.001 0.000 0.291 114 I C -0.085 175.977 176.117 -0.092 0.000 1.014 114 I CA -0.766 60.404 61.300 -0.216 0.000 1.093 114 I CB 2.230 40.065 38.000 -0.275 0.000 1.267 114 I HN 0.506 nan 8.210 nan 0.000 0.431 115 T N 2.222 116.699 114.554 -0.129 0.000 2.943 115 T HA 0.661 5.011 4.350 0.001 0.000 0.284 115 T C -0.726 173.952 174.700 -0.037 0.000 1.015 115 T CA -0.587 61.449 62.100 -0.106 0.000 1.042 115 T CB 1.594 70.382 68.868 -0.134 0.000 1.055 115 T HN 0.503 nan 8.240 nan 0.000 0.500 116 Y N -0.925 119.265 120.300 -0.183 0.000 2.545 116 Y HA 0.813 5.363 4.550 0.001 0.000 0.348 116 Y C -0.470 175.403 175.900 -0.045 0.000 1.002 116 Y CA -1.579 56.455 58.100 -0.109 0.000 1.039 116 Y CB 1.735 40.101 38.460 -0.156 0.000 1.271 116 Y HN 0.950 nan 8.280 nan 0.000 0.467 117 R N 3.377 123.959 120.500 0.136 0.000 2.575 117 R HA 0.575 4.916 4.340 0.001 0.000 0.293 117 R C -1.813 174.570 176.300 0.139 0.000 0.983 117 R CA -0.777 55.357 56.100 0.057 0.000 0.887 117 R CB 1.455 31.772 30.300 0.028 0.000 1.184 117 R HN 0.977 nan 8.270 nan 0.000 0.445 118 I N 4.706 125.335 120.570 0.098 0.000 2.406 118 I HA -0.030 4.141 4.170 0.001 0.000 0.293 118 I C 1.322 177.447 176.117 0.014 0.000 1.101 118 I CA 0.020 61.319 61.300 0.000 0.000 1.334 118 I CB 0.845 38.706 38.000 -0.231 0.000 1.421 118 I HN 0.793 nan 8.210 nan 0.000 0.513 119 N N 5.576 124.311 118.700 0.059 0.000 2.166 119 N HA -0.137 4.604 4.740 0.001 0.000 0.186 119 N C 0.104 175.684 175.510 0.116 0.000 1.019 119 N CA 0.981 54.086 53.050 0.091 0.000 0.856 119 N CB 0.294 38.846 38.487 0.107 0.000 0.993 119 N HN 0.791 nan 8.380 nan 0.000 0.426 120 N N -1.927 116.843 118.700 0.116 0.000 2.745 120 N HA 0.033 4.774 4.740 0.001 0.000 0.256 120 N C -1.892 173.708 175.510 0.150 0.000 1.268 120 N CA -0.596 52.571 53.050 0.195 0.000 0.887 120 N CB 0.479 39.074 38.487 0.180 0.000 1.575 120 N HN -0.031 nan 8.380 nan 0.000 0.496 121 Y N -0.092 120.229 120.300 0.035 0.000 2.352 121 Y HA 0.347 4.898 4.550 0.001 0.000 0.326 121 Y C 1.437 177.122 175.900 -0.357 0.000 1.166 121 Y CA -0.506 57.516 58.100 -0.131 0.000 1.182 121 Y CB 1.667 40.066 38.460 -0.103 0.000 1.216 121 Y HN 0.562 nan 8.280 nan 0.000 0.474 122 T N 4.303 118.375 114.554 -0.803 0.000 2.919 122 T HA 0.083 4.434 4.350 0.001 0.000 0.302 122 T C -1.362 173.212 174.700 -0.211 0.000 1.031 122 T CA -1.660 60.065 62.100 -0.625 0.000 1.127 122 T CB 0.675 68.948 68.868 -0.992 0.000 0.952 122 T HN 0.506 nan 8.240 nan 0.000 0.540 123 P HA -0.016 nan 4.420 nan 0.000 0.225 123 P C 0.566 177.878 177.300 0.020 0.000 1.148 123 P CA 0.678 63.776 63.100 -0.004 0.000 0.779 123 P CB 0.172 31.894 31.700 0.038 0.000 0.780 124 D N -0.709 119.692 120.400 0.002 0.000 2.309 124 D HA -0.024 4.617 4.640 0.001 0.000 0.212 124 D C 1.123 177.390 176.300 -0.055 0.000 0.968 124 D CA 1.164 55.157 54.000 -0.011 0.000 0.882 124 D CB -0.097 40.582 40.800 -0.200 0.000 0.918 124 D HN 0.304 nan 8.370 nan 0.000 0.503 125 M N -0.382 119.182 119.600 -0.060 0.000 2.575 125 M HA 0.217 4.697 4.480 0.001 0.000 0.284 125 M C -0.949 175.338 176.300 -0.022 0.000 1.253 125 M CA -0.849 54.422 55.300 -0.048 0.000 0.861 125 M CB 2.434 34.986 32.600 -0.080 0.000 1.733 125 M HN -0.358 nan 8.290 nan 0.000 0.462 126 N N 1.322 120.019 118.700 -0.005 0.000 2.513 126 N HA 0.158 4.899 4.740 0.001 0.000 0.268 126 N C 0.492 175.997 175.510 -0.008 0.000 1.180 126 N CA 0.180 53.222 53.050 -0.014 0.000 0.948 126 N CB 1.065 39.549 38.487 -0.004 0.000 1.083 126 N HN 0.576 nan 8.380 nan 0.000 0.455 127 R N 1.814 122.270 120.500 -0.073 0.000 2.096 127 R HA -0.214 4.127 4.340 0.001 0.000 0.240 127 R C 1.639 177.955 176.300 0.026 0.000 1.139 127 R CA 1.755 57.769 56.100 -0.143 0.000 0.952 127 R CB -0.129 29.859 30.300 -0.519 0.000 0.854 127 R HN 0.725 nan 8.270 nan 0.000 0.436 128 E N 0.571 120.774 120.200 0.005 0.000 2.160 128 E HA -0.203 4.148 4.350 0.001 0.000 0.195 128 E C 1.020 177.691 176.600 0.119 0.000 0.991 128 E CA 1.323 57.760 56.400 0.061 0.000 0.810 128 E CB -0.144 29.568 29.700 0.020 0.000 0.742 128 E HN 0.324 nan 8.360 nan 0.000 0.466 129 D N 0.880 121.336 120.400 0.093 0.000 2.162 129 D HA -0.046 4.595 4.640 0.001 0.000 0.203 129 D C 2.189 178.570 176.300 0.134 0.000 0.967 129 D CA 0.609 54.677 54.000 0.113 0.000 0.840 129 D CB 0.008 40.845 40.800 0.061 0.000 0.972 129 D HN 0.066 nan 8.370 nan 0.000 0.482 130 V N 1.613 121.600 119.914 0.121 0.000 2.343 130 V HA -0.221 3.899 4.120 0.001 0.000 0.247 130 V C 1.850 178.029 176.094 0.142 0.000 1.051 130 V CA 1.675 64.035 62.300 0.100 0.000 1.036 130 V CB -0.382 31.526 31.823 0.143 0.000 0.654 130 V HN 0.072 nan 8.190 nan 0.000 0.451 131 D N -1.009 119.537 120.400 0.243 0.000 2.084 131 D HA -0.206 4.435 4.640 0.001 0.000 0.194 131 D C 1.955 178.380 176.300 0.208 0.000 0.990 131 D CA 1.641 55.791 54.000 0.250 0.000 0.826 131 D CB -0.380 40.581 40.800 0.269 0.000 0.971 131 D HN 0.535 nan 8.370 nan 0.000 0.453 132 Y N 1.621 121.980 120.300 0.098 0.000 2.128 132 Y HA -0.219 4.332 4.550 0.001 0.000 0.284 132 Y C 2.292 178.228 175.900 0.059 0.000 1.154 132 Y CA 1.777 59.919 58.100 0.069 0.000 1.149 132 Y CB -0.589 37.891 38.460 0.033 0.000 0.976 132 Y HN -0.042 nan 8.280 nan 0.000 0.505 133 A N 0.649 123.500 122.820 0.052 0.000 1.873 133 A HA -0.220 4.101 4.320 0.001 0.000 0.218 133 A C 2.247 179.826 177.584 -0.008 0.000 1.193 133 A CA 2.215 54.265 52.037 0.020 0.000 0.629 133 A CB -1.078 17.963 19.000 0.069 0.000 0.826 133 A HN 0.510 nan 8.150 nan 0.000 0.447 134 I N -0.685 119.856 120.570 -0.048 0.000 2.179 134 I HA -0.206 3.964 4.170 0.001 0.000 0.242 134 I C 2.618 178.698 176.117 -0.062 0.000 1.088 134 I CA 1.749 62.975 61.300 -0.125 0.000 1.357 134 I CB -1.161 36.781 38.000 -0.097 0.000 1.051 134 I HN 0.473 nan 8.210 nan 0.000 0.409 135 R N 1.925 122.448 120.500 0.039 0.000 2.103 135 R HA -0.248 4.092 4.340 0.001 0.000 0.242 135 R C 2.304 178.621 176.300 0.028 0.000 1.142 135 R CA 2.281 58.443 56.100 0.104 0.000 0.960 135 R CB -0.196 30.172 30.300 0.114 0.000 0.858 135 R HN 0.391 nan 8.270 nan 0.000 0.439 136 K N -0.518 119.819 120.400 -0.105 0.000 2.228 136 K HA 0.035 4.355 4.320 0.001 0.000 0.202 136 K C 1.833 178.523 176.600 0.150 0.000 1.051 136 K CA 0.993 57.224 56.287 -0.093 0.000 0.960 136 K CB -0.004 32.217 32.500 -0.465 0.000 0.743 136 K HN 0.189 nan 8.250 nan 0.000 0.458 137 A N 0.833 123.705 122.820 0.086 0.000 1.898 137 A HA -0.025 4.296 4.320 0.001 0.000 0.216 137 A C 1.850 179.288 177.584 -0.245 0.000 1.181 137 A CA 0.940 52.865 52.037 -0.187 0.000 0.620 137 A CB -0.795 17.967 19.000 -0.397 0.000 0.819 137 A HN 0.385 nan 8.150 nan 0.000 0.442 138 F N 0.049 119.875 119.950 -0.207 0.000 2.171 138 F HA -0.210 4.318 4.527 0.001 0.000 0.300 138 F C 2.700 178.522 175.800 0.037 0.000 1.090 138 F CA 1.739 59.539 58.000 -0.332 0.000 1.293 138 F CB -0.044 38.581 39.000 -0.624 0.000 1.013 138 F HN 0.373 nan 8.300 nan 0.000 0.486 139 Q N 0.409 120.348 119.800 0.232 0.000 2.119 139 Q HA -0.155 4.186 4.340 0.001 0.000 0.201 139 Q C 2.216 178.313 176.000 0.160 0.000 0.972 139 Q CA 1.470 57.410 55.803 0.227 0.000 0.847 139 Q CB -0.179 28.645 28.738 0.144 0.000 0.903 139 Q HN 0.287 nan 8.270 nan 0.000 0.433 140 V N 0.167 120.116 119.914 0.059 0.000 2.282 140 V HA -0.291 3.830 4.120 0.001 0.000 0.249 140 V C 1.628 177.669 176.094 -0.088 0.000 1.057 140 V CA 2.285 64.543 62.300 -0.071 0.000 1.032 140 V CB -0.643 31.009 31.823 -0.285 0.000 0.645 140 V HN 0.524 nan 8.190 nan 0.000 0.447 141 W N -0.909 120.474 121.300 0.139 0.000 2.576 141 W HA -0.015 4.646 4.660 0.001 0.000 0.270 141 W C 2.775 179.438 176.519 0.239 0.000 1.255 141 W CA 0.691 58.141 57.345 0.175 0.000 1.314 141 W CB -0.275 29.286 29.460 0.169 0.000 1.101 141 W HN 0.028 nan 8.180 nan 0.000 0.595 142 S N 0.597 116.604 115.700 0.512 0.000 2.382 142 S HA -0.186 4.284 4.470 0.001 0.000 0.228 142 S C 1.558 176.270 174.600 0.187 0.000 1.027 142 S CA 1.306 59.704 58.200 0.330 0.000 0.991 142 S CB -0.387 63.010 63.200 0.328 0.000 0.823 142 S HN 0.266 nan 8.310 nan 0.000 0.469 143 N N 1.187 119.986 118.700 0.164 0.000 2.309 143 N HA -0.062 4.678 4.740 0.001 0.000 0.182 143 N C 1.255 176.815 175.510 0.085 0.000 1.018 143 N CA 1.238 54.347 53.050 0.098 0.000 0.876 143 N CB -0.121 38.408 38.487 0.069 0.000 0.972 143 N HN 0.475 nan 8.380 nan 0.000 0.434 144 V N -2.382 117.603 119.914 0.118 0.000 3.121 144 V HA 0.389 4.510 4.120 0.001 0.000 0.344 144 V C 0.312 176.486 176.094 0.133 0.000 1.390 144 V CA -0.206 62.160 62.300 0.112 0.000 1.177 144 V CB -0.385 31.506 31.823 0.113 0.000 1.163 144 V HN 0.155 nan 8.190 nan 0.000 0.484 145 T N -3.984 110.637 114.554 0.112 0.000 2.787 145 T HA 0.578 4.929 4.350 0.001 0.000 0.297 145 T C -2.799 171.862 174.700 -0.065 0.000 1.221 145 T CA -1.191 60.951 62.100 0.071 0.000 1.006 145 T CB 1.450 70.382 68.868 0.107 0.000 1.328 145 T HN -0.018 nan 8.240 nan 0.000 0.509 146 P HA 0.216 nan 4.420 nan 0.000 0.239 146 P C -0.010 176.973 177.300 -0.529 0.000 1.184 146 P CA 0.253 63.061 63.100 -0.487 0.000 0.760 146 P CB -0.263 30.844 31.700 -0.989 0.000 0.884 147 L N -0.945 120.052 121.223 -0.376 0.000 2.456 147 L HA 0.409 4.749 4.340 0.001 0.000 0.257 147 L C 0.547 177.102 176.870 -0.526 0.000 1.162 147 L CA -0.357 54.166 54.840 -0.529 0.000 0.808 147 L CB 0.302 41.957 42.059 -0.674 0.000 1.136 147 L HN -0.361 nan 8.230 nan 0.000 0.466 148 K N 0.969 120.934 120.400 -0.726 0.000 2.588 148 K HA 0.558 4.879 4.320 0.001 0.000 0.250 148 K C -1.664 174.631 176.600 -0.509 0.000 0.972 148 K CA -0.183 55.878 56.287 -0.377 0.000 0.821 148 K CB 1.310 33.802 32.500 -0.013 0.000 1.249 148 K HN 0.163 nan 8.250 nan 0.000 0.442 149 F N 0.966 120.939 119.950 0.037 0.000 2.480 149 F HA 0.656 5.184 4.527 0.001 0.000 0.329 149 F C 0.313 176.096 175.800 -0.029 0.000 1.091 149 F CA -0.585 57.382 58.000 -0.055 0.000 0.972 149 F CB 2.314 41.213 39.000 -0.168 0.000 1.150 149 F HN 0.398 nan 8.300 nan 0.000 0.467 150 S N 2.469 118.221 115.700 0.087 0.000 2.546 150 S HA 0.446 4.917 4.470 0.001 0.000 0.272 150 S C -1.232 173.070 174.600 -0.498 0.000 1.140 150 S CA -1.061 57.079 58.200 -0.101 0.000 0.920 150 S CB 1.637 64.780 63.200 -0.095 0.000 1.083 150 S HN 0.685 nan 8.310 nan 0.000 0.476 151 K N 3.638 123.594 120.400 -0.740 0.000 2.339 151 K HA 0.481 4.801 4.320 0.001 0.000 0.286 151 K C -0.089 176.243 176.600 -0.448 0.000 1.050 151 K CA -0.487 55.199 56.287 -1.003 0.000 0.956 151 K CB 0.196 32.312 32.500 -0.640 0.000 0.990 151 K HN 0.747 nan 8.250 nan 0.000 0.475 152 I N 1.132 121.491 120.570 -0.351 0.000 2.785 152 I HA 0.377 4.548 4.170 0.001 0.000 0.302 152 I C -0.423 175.626 176.117 -0.113 0.000 1.069 152 I CA -0.971 60.221 61.300 -0.180 0.000 1.045 152 I CB 2.199 40.114 38.000 -0.143 0.000 1.236 152 I HN 0.514 nan 8.210 nan 0.000 0.429 153 N N 1.864 120.529 118.700 -0.057 0.000 2.368 153 N HA 0.095 4.836 4.740 0.001 0.000 0.178 153 N C 0.128 175.640 175.510 0.003 0.000 1.076 153 N CA 0.741 53.785 53.050 -0.010 0.000 0.889 153 N CB 0.686 39.175 38.487 0.004 0.000 1.040 153 N HN 0.892 nan 8.380 nan 0.000 0.463 154 T N -2.830 111.717 114.554 -0.011 0.000 2.906 154 T HA 0.757 5.107 4.350 0.001 0.000 0.295 154 T C 0.430 175.125 174.700 -0.008 0.000 1.075 154 T CA -0.260 61.840 62.100 -0.000 0.000 1.005 154 T CB 2.675 71.542 68.868 -0.002 0.000 1.136 154 T HN 0.272 nan 8.240 nan 0.000 0.498 155 G N 1.000 109.801 108.800 0.001 0.000 2.627 155 G HA2 0.296 4.257 3.960 0.001 0.000 0.214 155 G HA3 0.296 4.257 3.960 0.001 0.000 0.214 155 G C -0.641 174.262 174.900 0.005 0.000 1.331 155 G CA -0.195 44.905 45.100 -0.000 0.000 0.891 155 G HN 1.734 nan 8.290 nan 0.000 0.539 156 M N -0.420 119.183 119.600 0.005 0.000 2.321 156 M HA 0.924 5.405 4.480 0.001 0.000 0.315 156 M C -0.009 176.298 176.300 0.010 0.000 1.052 156 M CA 0.086 55.396 55.300 0.018 0.000 0.936 156 M CB 1.946 34.564 32.600 0.029 0.000 1.639 156 M HN 2.260 nan 8.290 nan 0.000 0.433 157 A N 2.362 125.194 122.820 0.020 0.000 2.281 157 A HA 0.582 4.903 4.320 0.001 0.000 0.329 157 A C 0.229 177.822 177.584 0.015 0.000 1.122 157 A CA -0.653 51.384 52.037 0.001 0.000 0.850 157 A CB 0.506 19.514 19.000 0.013 0.000 1.207 157 A HN 0.950 nan 8.150 nan 0.000 0.495 158 D N 0.044 120.414 120.400 -0.050 0.000 2.084 158 D HA -0.030 4.610 4.640 0.001 0.000 0.196 158 D C 0.243 176.584 176.300 0.069 0.000 0.985 158 D CA 1.639 55.578 54.000 -0.101 0.000 0.826 158 D CB 0.018 40.503 40.800 -0.524 0.000 0.978 158 D HN 0.485 nan 8.370 nan 0.000 0.456 159 I N 1.949 122.569 120.570 0.083 0.000 2.330 159 I HA 0.119 4.290 4.170 0.001 0.000 0.286 159 I C -0.523 175.728 176.117 0.222 0.000 1.025 159 I CA -0.740 60.686 61.300 0.210 0.000 1.197 159 I CB 1.568 39.724 38.000 0.261 0.000 1.358 159 I HN -0.129 nan 8.210 nan 0.000 0.467 160 L N 8.436 129.784 121.223 0.210 0.000 2.305 160 L HA 0.417 4.758 4.340 0.001 0.000 0.281 160 L C -0.425 176.586 176.870 0.234 0.000 1.085 160 L CA -0.049 54.913 54.840 0.202 0.000 0.813 160 L CB 1.409 43.580 42.059 0.187 0.000 1.157 160 L HN 0.252 nan 8.230 nan 0.000 0.436 161 V N 6.315 126.351 119.914 0.204 0.000 2.370 161 V HA 0.508 4.629 4.120 0.001 0.000 0.283 161 V C -0.372 175.790 176.094 0.114 0.000 1.023 161 V CA -0.472 61.933 62.300 0.175 0.000 0.857 161 V CB 1.656 33.529 31.823 0.085 0.000 0.985 161 V HN 0.569 nan 8.190 nan 0.000 0.443 162 V N 5.493 125.502 119.914 0.157 0.000 2.680 162 V HA 0.550 4.670 4.120 0.001 0.000 0.309 162 V C -0.780 175.226 176.094 -0.147 0.000 1.052 162 V CA -0.758 61.578 62.300 0.059 0.000 0.908 162 V CB 2.002 33.852 31.823 0.046 0.000 1.001 162 V HN 0.637 nan 8.190 nan 0.000 0.431 163 F N 2.749 122.735 119.950 0.061 0.000 2.404 163 F HA 0.817 5.345 4.527 0.001 0.000 0.354 163 F C 0.489 176.327 175.800 0.062 0.000 1.122 163 F CA -0.162 57.875 58.000 0.061 0.000 1.080 163 F CB 1.697 40.697 39.000 -0.001 0.000 1.131 163 F HN 0.661 nan 8.300 nan 0.000 0.471 164 A N 4.215 127.157 122.820 0.203 0.000 2.606 164 A HA 0.851 5.171 4.320 0.001 0.000 0.293 164 A C -1.179 176.547 177.584 0.238 0.000 1.082 164 A CA -1.054 51.071 52.037 0.147 0.000 0.685 164 A CB 1.945 20.900 19.000 -0.076 0.000 1.284 164 A HN 0.786 nan 8.150 nan 0.000 0.408 165 R N 0.926 121.568 120.500 0.236 0.000 2.711 165 R HA 0.716 5.056 4.340 0.001 0.000 0.284 165 R C 0.592 177.072 176.300 0.301 0.000 0.968 165 R CA 0.218 56.470 56.100 0.253 0.000 0.924 165 R CB 1.190 31.588 30.300 0.163 0.000 1.162 165 R HN 2.368 nan 8.270 nan 0.000 0.465 166 G N 1.815 110.819 108.800 0.340 0.000 2.652 166 G HA2 -0.366 3.595 3.960 0.001 0.000 0.318 166 G HA3 -0.366 3.595 3.960 0.001 0.000 0.318 166 G C -0.095 175.015 174.900 0.350 0.000 1.295 166 G CA 0.376 45.663 45.100 0.311 0.000 0.999 166 G HN 1.099 nan 8.290 nan 0.000 0.548 167 A N 1.156 124.096 122.820 0.200 0.000 2.354 167 A HA 0.612 4.932 4.320 0.001 0.000 0.281 167 A C 0.720 178.366 177.584 0.103 0.000 1.174 167 A CA 0.878 52.964 52.037 0.083 0.000 0.828 167 A CB -0.075 18.947 19.000 0.036 0.000 1.099 167 A HN 1.699 nan 8.150 nan 0.000 0.516 168 H N 1.622 120.696 119.070 0.007 0.000 2.985 168 H HA 0.384 4.941 4.556 0.001 0.000 0.246 168 H C 0.645 175.966 175.328 -0.012 0.000 1.181 168 H CA 0.374 56.422 56.048 -0.000 0.000 0.972 168 H CB -0.076 29.676 29.762 -0.016 0.000 2.016 168 H HN 1.373 nan 8.280 nan 0.000 0.672 169 G N 1.446 110.154 108.800 -0.154 0.000 2.229 169 G HA2 -0.236 3.724 3.960 0.001 0.000 0.189 169 G HA3 -0.236 3.724 3.960 0.001 0.000 0.189 169 G C -0.305 174.533 174.900 -0.103 0.000 1.000 169 G CA 0.150 45.204 45.100 -0.077 0.000 0.663 169 G HN 0.655 nan 8.290 nan 0.000 0.493 170 D N -0.325 119.962 120.400 -0.189 0.000 2.668 170 D HA 0.577 5.218 4.640 0.001 0.000 0.249 170 D C 0.205 176.448 176.300 -0.095 0.000 1.150 170 D CA -0.304 53.653 54.000 -0.072 0.000 1.090 170 D CB 0.178 41.042 40.800 0.107 0.000 1.244 170 D HN -0.154 nan 8.370 nan 0.000 0.636 171 D N -1.649 118.738 120.400 -0.022 0.000 2.328 171 D HA 0.029 4.669 4.640 0.001 0.000 0.221 171 D C -0.150 175.833 176.300 -0.528 0.000 1.072 171 D CA 0.301 54.159 54.000 -0.237 0.000 0.850 171 D CB -0.074 40.556 40.800 -0.283 0.000 0.922 171 D HN 0.393 nan 8.370 nan 0.000 0.516 172 H N 0.561 119.557 119.070 -0.123 0.000 2.317 172 H HA 0.485 5.041 4.556 0.001 0.000 0.231 172 H C 0.105 175.399 175.328 -0.058 0.000 1.442 172 H CA -0.661 55.335 56.048 -0.086 0.000 1.336 172 H CB 0.375 30.008 29.762 -0.215 0.000 1.533 172 H HN -0.042 nan 8.280 nan 0.000 0.522 173 A N 1.955 124.755 122.820 -0.033 0.000 2.565 173 A HA 0.047 4.367 4.320 0.001 0.000 0.237 173 A C 0.044 177.735 177.584 0.179 0.000 1.053 173 A CA 0.143 52.209 52.037 0.048 0.000 0.755 173 A CB -0.146 18.889 19.000 0.057 0.000 0.980 173 A HN 0.332 nan 8.150 nan 0.000 0.506 174 F N 0.829 120.959 119.950 0.300 0.000 2.456 174 F HA 0.243 4.771 4.527 0.001 0.000 0.306 174 F C 1.437 177.308 175.800 0.118 0.000 1.278 174 F CA 0.485 58.593 58.000 0.179 0.000 1.264 174 F CB 0.523 39.593 39.000 0.117 0.000 1.253 174 F HN 0.708 nan 8.300 nan 0.000 0.554 175 D N -1.465 119.121 120.400 0.310 0.000 2.636 175 D HA 0.330 4.971 4.640 0.001 0.000 0.270 175 D C 0.596 176.954 176.300 0.097 0.000 1.430 175 D CA 0.401 54.503 54.000 0.171 0.000 0.796 175 D CB -0.082 40.807 40.800 0.149 0.000 1.117 175 D HN 0.769 nan 8.370 nan 0.000 0.480 176 G N 1.260 110.114 108.800 0.089 0.000 2.750 176 G HA2 -0.251 3.709 3.960 0.001 0.000 0.228 176 G HA3 -0.251 3.709 3.960 0.001 0.000 0.228 176 G C -0.293 174.593 174.900 -0.023 0.000 1.367 176 G CA -0.378 44.743 45.100 0.034 0.000 0.871 176 G HN 0.530 nan 8.290 nan 0.000 0.560 177 K N 1.035 121.409 120.400 -0.043 0.000 2.511 177 K HA 0.521 4.841 4.320 0.001 0.000 0.280 177 K C 1.312 177.861 176.600 -0.086 0.000 1.008 177 K CA 2.205 58.439 56.287 -0.087 0.000 1.050 177 K CB -0.034 32.424 32.500 -0.071 0.000 0.889 177 K HN 2.602 nan 8.250 nan 0.000 0.484 178 G N 2.432 111.152 108.800 -0.133 0.000 2.693 178 G HA2 0.138 4.098 3.960 0.001 0.000 0.226 178 G HA3 0.138 4.098 3.960 0.001 0.000 0.226 178 G C 0.687 175.544 174.900 -0.071 0.000 1.354 178 G CA -0.277 44.759 45.100 -0.106 0.000 0.873 178 G HN 1.622 nan 8.290 nan 0.000 0.562 179 G N -0.759 108.018 108.800 -0.037 0.000 2.596 179 G HA2 -0.150 3.810 3.960 0.001 0.000 0.304 179 G HA3 -0.150 3.810 3.960 0.001 0.000 0.304 179 G C 0.660 175.553 174.900 -0.013 0.000 1.189 179 G CA 0.841 45.938 45.100 -0.006 0.000 0.986 179 G HN 1.775 nan 8.290 nan 0.000 0.548 180 I N 2.447 123.034 120.570 0.029 0.000 2.505 180 I HA 0.157 4.328 4.170 0.001 0.000 0.287 180 I C 1.740 177.820 176.117 -0.060 0.000 1.104 180 I CA -0.144 61.187 61.300 0.051 0.000 1.387 180 I CB 0.785 38.904 38.000 0.198 0.000 1.404 180 I HN 0.401 nan 8.210 nan 0.000 0.528 181 L N 6.717 127.890 121.223 -0.082 0.000 2.313 181 L HA 0.232 4.572 4.340 0.001 0.000 0.214 181 L C 0.851 177.662 176.870 -0.097 0.000 1.119 181 L CA 0.268 55.034 54.840 -0.123 0.000 0.809 181 L CB -0.306 41.702 42.059 -0.085 0.000 0.933 181 L HN 0.788 nan 8.230 nan 0.000 0.449 182 A N -0.824 121.929 122.820 -0.111 0.000 2.586 182 A HA 0.503 4.824 4.320 0.001 0.000 0.298 182 A C -1.260 176.340 177.584 0.027 0.000 1.013 182 A CA -0.716 51.214 52.037 -0.178 0.000 0.707 182 A CB 0.607 19.407 19.000 -0.333 0.000 1.276 182 A HN 0.342 nan 8.150 nan 0.000 0.414 183 H N -0.230 118.852 119.070 0.020 0.000 2.980 183 H HA 0.911 5.468 4.556 0.001 0.000 0.367 183 H C -0.667 174.408 175.328 -0.422 0.000 1.206 183 H CA -0.781 55.144 56.048 -0.205 0.000 1.126 183 H CB 2.064 31.682 29.762 -0.240 0.000 1.838 183 H HN 1.645 nan 8.280 nan 0.000 0.552 184 A N 2.028 124.614 122.820 -0.391 0.000 2.520 184 A HA 0.535 4.856 4.320 0.001 0.000 0.298 184 A C -1.796 175.418 177.584 -0.617 0.000 1.051 184 A CA -0.764 51.056 52.037 -0.362 0.000 0.690 184 A CB 1.320 20.234 19.000 -0.144 0.000 1.281 184 A HN 0.468 nan 8.150 nan 0.000 0.402 185 F N 1.423 121.247 119.950 -0.209 0.000 2.396 185 F HA 0.517 5.044 4.527 0.001 0.000 0.343 185 F C 1.497 177.224 175.800 -0.121 0.000 1.104 185 F CA 0.396 58.278 58.000 -0.197 0.000 1.161 185 F CB 1.337 40.233 39.000 -0.174 0.000 1.146 185 F HN 0.764 nan 8.300 nan 0.000 0.522 186 G N 2.448 111.244 108.800 -0.007 0.000 2.690 186 G HA2 0.219 4.179 3.960 0.001 0.000 0.239 186 G HA3 0.219 4.179 3.960 0.001 0.000 0.239 186 G C -2.652 172.146 174.900 -0.170 0.000 1.233 186 G CA -1.127 43.930 45.100 -0.070 0.000 0.847 186 G HN 0.347 nan 8.290 nan 0.000 0.588 187 P HA 0.230 nan 4.420 nan 0.000 0.259 187 P C 0.583 177.383 177.300 -0.832 0.000 1.163 187 P CA 1.421 63.842 63.100 -1.132 0.000 0.760 187 P CB 0.574 31.544 31.700 -1.216 0.000 0.762 188 G N 1.293 109.533 108.800 -0.935 0.000 2.320 188 G HA2 0.357 4.317 3.960 0.001 0.000 0.297 188 G HA3 0.357 4.317 3.960 0.001 0.000 0.297 188 G C -0.813 174.043 174.900 -0.073 0.000 1.344 188 G CA -0.430 44.448 45.100 -0.371 0.000 0.851 188 G HN 0.469 nan 8.290 nan 0.000 0.567 189 S N -0.578 115.118 115.700 -0.006 0.000 2.655 189 S HA 0.786 5.256 4.470 0.001 0.000 0.265 189 S C 1.557 176.183 174.600 0.043 0.000 1.240 189 S CA 0.845 59.093 58.200 0.079 0.000 0.986 189 S CB 0.931 64.160 63.200 0.047 0.000 0.985 189 S HN 2.793 nan 8.310 nan 0.000 0.562 190 G N 0.971 109.804 108.800 0.054 0.000 2.622 190 G HA2 -0.336 3.624 3.960 0.001 0.000 0.307 190 G HA3 -0.336 3.624 3.960 0.001 0.000 0.307 190 G C 0.653 175.552 174.900 -0.002 0.000 1.226 190 G CA 0.425 45.532 45.100 0.013 0.000 0.997 190 G HN 1.064 nan 8.290 nan 0.000 0.551 191 I N 3.220 123.724 120.570 -0.110 0.000 2.756 191 I HA 0.141 4.312 4.170 0.001 0.000 0.262 191 I C 1.978 177.983 176.117 -0.187 0.000 1.225 191 I CA 1.118 62.274 61.300 -0.240 0.000 1.472 191 I CB -1.019 36.657 38.000 -0.541 0.000 1.094 191 I HN 0.740 nan 8.210 nan 0.000 0.454 192 G N 0.230 108.983 108.800 -0.078 0.000 2.368 192 G HA2 0.214 4.174 3.960 0.001 0.000 0.233 192 G HA3 0.214 4.174 3.960 0.001 0.000 0.233 192 G C 1.087 176.132 174.900 0.241 0.000 1.267 192 G CA 0.232 45.349 45.100 0.028 0.000 0.873 192 G HN 0.664 nan 8.290 nan 0.000 0.539 193 G N 1.882 110.866 108.800 0.307 0.000 2.328 193 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 193 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 193 G C 0.368 175.474 174.900 0.343 0.000 1.014 193 G CA 0.678 46.093 45.100 0.525 0.000 0.620 193 G HN 0.851 nan 8.290 nan 0.000 0.530 194 D N 1.237 121.806 120.400 0.281 0.000 2.414 194 D HA 0.575 5.215 4.640 0.001 0.000 0.242 194 D C 0.472 176.823 176.300 0.085 0.000 1.129 194 D CA 1.088 55.208 54.000 0.200 0.000 0.885 194 D CB 1.305 42.195 40.800 0.150 0.000 1.198 194 D HN 0.873 nan 8.370 nan 0.000 0.437 195 A N 2.727 125.569 122.820 0.036 0.000 2.311 195 A HA 0.414 4.735 4.320 0.001 0.000 0.306 195 A C -0.941 176.633 177.584 -0.016 0.000 1.189 195 A CA -0.665 51.305 52.037 -0.112 0.000 0.791 195 A CB 0.401 19.363 19.000 -0.064 0.000 1.172 195 A HN 0.657 nan 8.150 nan 0.000 0.481 196 H N 1.089 120.093 119.070 -0.110 0.000 2.467 196 H HA 0.515 5.071 4.556 0.001 0.000 0.326 196 H C -1.441 173.665 175.328 -0.371 0.000 1.094 196 H CA -0.389 55.602 56.048 -0.095 0.000 1.253 196 H CB 1.512 31.306 29.762 0.054 0.000 1.439 196 H HN 0.591 nan 8.280 nan 0.000 0.479 197 F N 1.385 121.192 119.950 -0.240 0.000 2.449 197 F HA 0.076 4.603 4.527 0.001 0.000 0.342 197 F C 0.374 176.023 175.800 -0.251 0.000 1.127 197 F CA -0.998 56.745 58.000 -0.429 0.000 0.975 197 F CB 1.231 39.549 39.000 -1.136 0.000 1.146 197 F HN 0.536 nan 8.300 nan 0.000 0.444 198 D N 3.070 123.198 120.400 -0.453 0.000 2.363 198 D HA -0.048 4.593 4.640 0.001 0.000 0.263 198 D C 1.233 177.647 176.300 0.189 0.000 1.258 198 D CA 0.418 54.005 54.000 -0.689 0.000 0.907 198 D CB 0.877 40.984 40.800 -1.155 0.000 1.107 198 D HN 0.587 nan 8.370 nan 0.000 0.495 199 E N 2.783 123.161 120.200 0.297 0.000 2.219 199 E HA -0.207 4.143 4.350 0.001 0.000 0.198 199 E C 0.874 177.564 176.600 0.149 0.000 0.998 199 E CA 1.186 57.799 56.400 0.355 0.000 0.818 199 E CB 0.073 29.928 29.700 0.257 0.000 0.741 199 E HN 0.470 nan 8.360 nan 0.000 0.477 200 D N 0.473 120.904 120.400 0.052 0.000 2.265 200 D HA -0.115 4.526 4.640 0.001 0.000 0.208 200 D C 0.129 176.354 176.300 -0.125 0.000 0.977 200 D CA 0.783 54.773 54.000 -0.018 0.000 0.871 200 D CB -0.031 40.758 40.800 -0.019 0.000 0.925 200 D HN 0.258 nan 8.370 nan 0.000 0.485 201 E N -0.309 119.716 120.200 -0.291 0.000 2.318 201 E HA 0.187 4.538 4.350 0.001 0.000 0.265 201 E C -0.408 175.874 176.600 -0.529 0.000 1.069 201 E CA -0.715 55.339 56.400 -0.577 0.000 0.893 201 E CB 0.780 29.763 29.700 -1.194 0.000 1.076 201 E HN -0.031 nan 8.360 nan 0.000 0.414 202 F N 1.711 121.314 119.950 -0.577 0.000 2.361 202 F HA 0.303 4.831 4.527 0.001 0.000 0.364 202 F C -0.995 174.542 175.800 -0.438 0.000 1.120 202 F CA -1.033 56.737 58.000 -0.382 0.000 1.102 202 F CB 0.392 39.275 39.000 -0.195 0.000 1.183 202 F HN 0.310 nan 8.300 nan 0.000 0.476 203 W N 5.304 126.274 121.300 -0.550 0.000 2.315 203 W HA 0.535 5.196 4.660 0.001 0.000 0.316 203 W C 0.158 176.260 176.519 -0.695 0.000 1.211 203 W CA -0.357 56.704 57.345 -0.473 0.000 1.201 203 W CB 1.546 30.844 29.460 -0.269 0.000 1.184 203 W HN 0.653 nan 8.180 nan 0.000 0.544 204 T N -2.496 111.891 114.554 -0.279 0.000 2.812 204 T HA 0.292 4.642 4.350 0.001 0.000 0.294 204 T C 0.794 175.367 174.700 -0.211 0.000 1.159 204 T CA -0.302 61.574 62.100 -0.374 0.000 1.008 204 T CB 1.207 69.604 68.868 -0.784 0.000 1.289 204 T HN 0.433 nan 8.240 nan 0.000 0.514 205 T N -1.153 113.300 114.554 -0.168 0.000 3.113 205 T HA 0.117 4.467 4.350 0.001 0.000 0.263 205 T C 0.997 175.717 174.700 0.034 0.000 1.143 205 T CA 1.166 63.269 62.100 0.004 0.000 1.090 205 T CB -0.883 68.049 68.868 0.108 0.000 0.922 205 T HN 0.946 nan 8.240 nan 0.000 0.521 206 H N -0.234 118.889 119.070 0.088 0.000 4.267 206 H HA 0.467 5.024 4.556 0.001 0.000 0.428 206 H C 1.304 176.560 175.328 -0.120 0.000 1.393 206 H CA 0.062 56.139 56.048 0.048 0.000 0.918 206 H CB 0.301 30.059 29.762 -0.007 0.000 1.062 206 H HN 0.136 nan 8.280 nan 0.000 0.785 207 S N -0.106 115.571 115.700 -0.038 0.000 2.470 207 S HA 0.177 4.648 4.470 0.001 0.000 0.225 207 S C 1.255 175.724 174.600 -0.218 0.000 1.006 207 S CA 0.171 57.938 58.200 -0.721 0.000 0.934 207 S CB -0.530 62.352 63.200 -0.529 0.000 0.778 207 S HN 0.792 nan 8.310 nan 0.000 0.517 208 G N 0.365 109.344 108.800 0.297 0.000 2.507 208 G HA2 0.507 4.467 3.960 0.001 0.000 0.271 208 G HA3 0.507 4.467 3.960 0.001 0.000 0.271 208 G C 0.811 175.750 174.900 0.066 0.000 1.189 208 G CA -0.165 45.064 45.100 0.215 0.000 0.859 208 G HN 0.911 nan 8.290 nan 0.000 0.542 209 G N 0.084 108.955 108.800 0.119 0.000 2.614 209 G HA2 -0.170 3.790 3.960 0.001 0.000 0.303 209 G HA3 -0.170 3.790 3.960 0.001 0.000 0.303 209 G C 0.255 175.108 174.900 -0.078 0.000 1.270 209 G CA 0.713 45.842 45.100 0.050 0.000 0.988 209 G HN 1.390 nan 8.290 nan 0.000 0.551 210 T N 0.847 115.250 114.554 -0.251 0.000 2.786 210 T HA 0.502 4.852 4.350 0.001 0.000 0.283 210 T C 0.139 174.842 174.700 0.005 0.000 0.992 210 T CA -0.119 61.759 62.100 -0.369 0.000 0.954 210 T CB 1.482 69.873 68.868 -0.795 0.000 0.934 210 T HN 0.771 nan 8.240 nan 0.000 0.440 211 N N 2.232 121.117 118.700 0.308 0.000 2.475 211 N HA 0.102 4.843 4.740 0.001 0.000 0.267 211 N C 1.068 176.798 175.510 0.367 0.000 1.169 211 N CA -0.397 52.862 53.050 0.349 0.000 0.947 211 N CB 0.590 39.396 38.487 0.531 0.000 1.061 211 N HN 0.505 nan 8.380 nan 0.000 0.466 212 L N 5.399 126.796 121.223 0.289 0.000 2.056 212 L HA 0.038 4.378 4.340 0.001 0.000 0.207 212 L C 1.618 178.534 176.870 0.076 0.000 1.078 212 L CA 1.632 56.573 54.840 0.168 0.000 0.749 212 L CB -0.836 41.210 42.059 -0.022 0.000 0.901 212 L HN 0.785 nan 8.230 nan 0.000 0.433 213 F N -0.409 119.524 119.950 -0.028 0.000 2.102 213 F HA -0.212 4.315 4.527 0.001 0.000 0.298 213 F C 1.940 177.665 175.800 -0.125 0.000 1.105 213 F CA 1.921 59.850 58.000 -0.118 0.000 1.239 213 F CB -0.304 38.611 39.000 -0.142 0.000 0.991 213 F HN 0.046 nan 8.300 nan 0.000 0.474 214 L N -0.099 121.010 121.223 -0.190 0.000 2.056 214 L HA -0.181 4.160 4.340 0.001 0.000 0.207 214 L C 2.405 179.217 176.870 -0.096 0.000 1.078 214 L CA 1.707 56.321 54.840 -0.377 0.000 0.749 214 L CB -1.134 40.906 42.059 -0.031 0.000 0.901 214 L HN 0.184 nan 8.230 nan 0.000 0.433 215 T N -0.049 114.601 114.554 0.160 0.000 2.746 215 T HA -0.162 4.189 4.350 0.001 0.000 0.267 215 T C 2.018 176.827 174.700 0.181 0.000 1.039 215 T CA 1.282 63.532 62.100 0.250 0.000 1.142 215 T CB -0.245 68.870 68.868 0.412 0.000 0.866 215 T HN 0.434 nan 8.240 nan 0.000 0.444 216 A N 1.031 123.905 122.820 0.090 0.000 1.933 216 A HA -0.034 4.286 4.320 0.001 0.000 0.218 216 A C 2.579 180.092 177.584 -0.118 0.000 1.175 216 A CA 1.169 53.227 52.037 0.036 0.000 0.628 216 A CB -1.025 17.872 19.000 -0.170 0.000 0.814 216 A HN 0.350 nan 8.150 nan 0.000 0.444 217 V N -0.446 119.310 119.914 -0.263 0.000 2.287 217 V HA -0.339 3.782 4.120 0.001 0.000 0.248 217 V C 2.435 178.666 176.094 0.229 0.000 1.053 217 V CA 2.623 64.826 62.300 -0.161 0.000 1.027 217 V CB -0.997 30.475 31.823 -0.585 0.000 0.646 217 V HN 0.871 nan 8.190 nan 0.000 0.447 218 H N 0.000 119.117 119.070 0.078 0.000 2.293 218 H HA -0.163 4.394 4.556 0.001 0.000 0.300 218 H C 2.374 177.732 175.328 0.050 0.000 1.082 218 H CA 2.042 58.163 56.048 0.121 0.000 1.308 218 H CB 0.112 29.955 29.762 0.136 0.000 1.375 218 H HN 0.276 nan 8.280 nan 0.000 0.495 219 E N 0.559 120.880 120.200 0.201 0.000 2.058 219 E HA -0.144 4.206 4.350 0.001 0.000 0.194 219 E C 2.531 179.108 176.600 -0.039 0.000 0.997 219 E CA 1.193 57.652 56.400 0.098 0.000 0.801 219 E CB -0.381 29.254 29.700 -0.109 0.000 0.746 219 E HN 0.607 nan 8.360 nan 0.000 0.450 220 I N 0.560 121.060 120.570 -0.115 0.000 2.208 220 I HA -0.245 3.926 4.170 0.001 0.000 0.245 220 I C 2.382 178.252 176.117 -0.412 0.000 1.097 220 I CA 1.265 62.405 61.300 -0.267 0.000 1.363 220 I CB -0.699 36.994 38.000 -0.511 0.000 1.051 220 I HN 0.150 nan 8.210 nan 0.000 0.413 221 G N 0.609 109.140 108.800 -0.448 0.000 2.649 221 G HA2 -0.322 3.639 3.960 0.001 0.000 0.220 221 G HA3 -0.322 3.639 3.960 0.001 0.000 0.220 221 G C 1.511 176.104 174.900 -0.511 0.000 1.189 221 G CA 1.237 45.900 45.100 -0.729 0.000 0.777 221 G HN 0.397 nan 8.290 nan 0.000 0.602 222 H N 0.465 119.359 119.070 -0.294 0.000 2.423 222 H HA 0.025 4.582 4.556 0.001 0.000 0.297 222 H C 3.021 178.267 175.328 -0.136 0.000 1.075 222 H CA 1.302 57.209 56.048 -0.235 0.000 1.342 222 H CB -0.296 29.324 29.762 -0.237 0.000 1.395 222 H HN 0.327 nan 8.280 nan 0.000 0.530 223 S N 0.575 116.304 115.700 0.049 0.000 2.419 223 S HA -0.043 4.428 4.470 0.001 0.000 0.233 223 S C 2.120 176.891 174.600 0.286 0.000 1.016 223 S CA 0.529 58.835 58.200 0.177 0.000 0.974 223 S CB -0.086 63.247 63.200 0.222 0.000 0.786 223 S HN 0.295 nan 8.310 nan 0.000 0.492 224 L N 0.497 121.793 121.223 0.123 0.000 2.591 224 L HA 0.256 4.596 4.340 0.001 0.000 0.228 224 L C 1.591 178.571 176.870 0.183 0.000 1.133 224 L CA 0.337 55.329 54.840 0.253 0.000 0.880 224 L CB -0.288 41.802 42.059 0.052 0.000 1.033 224 L HN 0.482 nan 8.230 nan 0.000 0.450 225 G N 0.195 109.002 108.800 0.012 0.000 2.144 225 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 225 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 225 G C 0.081 174.926 174.900 -0.092 0.000 0.988 225 G CA -0.412 44.654 45.100 -0.057 0.000 0.659 225 G HN 0.173 nan 8.290 nan 0.000 0.522 226 L N 0.513 121.645 121.223 -0.151 0.000 2.399 226 L HA 0.676 5.016 4.340 0.001 0.000 0.266 226 L C 1.378 178.140 176.870 -0.180 0.000 1.114 226 L CA -0.096 54.633 54.840 -0.185 0.000 0.804 226 L CB 1.183 43.079 42.059 -0.272 0.000 1.146 226 L HN 0.220 nan 8.230 nan 0.000 0.451 227 G N -0.727 107.994 108.800 -0.132 0.000 2.642 227 G HA2 0.354 4.314 3.960 0.001 0.000 0.291 227 G HA3 0.354 4.314 3.960 0.001 0.000 0.291 227 G C -0.864 173.966 174.900 -0.117 0.000 1.345 227 G CA -0.574 44.453 45.100 -0.122 0.000 1.043 227 G HN 0.627 nan 8.290 nan 0.000 0.528 228 H N -0.780 118.314 119.070 0.040 0.000 2.732 228 H HA 0.359 4.916 4.556 0.001 0.000 0.351 228 H C 0.729 176.099 175.328 0.070 0.000 1.090 228 H CA 0.222 56.304 56.048 0.056 0.000 1.431 228 H CB 1.263 31.083 29.762 0.098 0.000 1.447 228 H HN 0.450 nan 8.280 nan 0.000 0.582 229 S N 0.821 116.686 115.700 0.273 0.000 2.730 229 S HA 0.160 4.630 4.470 0.001 0.000 0.284 229 S C 0.781 175.553 174.600 0.286 0.000 1.153 229 S CA -0.414 57.916 58.200 0.217 0.000 0.995 229 S CB 1.179 64.495 63.200 0.193 0.000 1.058 229 S HN 0.669 nan 8.310 nan 0.000 0.552 230 S N 0.313 116.152 115.700 0.232 0.000 2.523 230 S HA 0.166 4.636 4.470 0.001 0.000 0.217 230 S C -0.089 174.621 174.600 0.183 0.000 0.996 230 S CA -0.361 58.005 58.200 0.275 0.000 0.921 230 S CB -0.196 63.103 63.200 0.165 0.000 0.829 230 S HN 0.808 nan 8.310 nan 0.000 0.495 231 D N 3.353 123.809 120.400 0.094 0.000 2.344 231 D HA 0.223 4.863 4.640 0.001 0.000 0.253 231 D C -2.130 174.009 176.300 -0.268 0.000 1.255 231 D CA -2.282 51.680 54.000 -0.063 0.000 0.894 231 D CB 1.224 42.004 40.800 -0.033 0.000 1.067 231 D HN -0.025 nan 8.370 nan 0.000 0.492 232 P HA -0.068 nan 4.420 nan 0.000 0.236 232 P C 0.303 177.275 177.300 -0.548 0.000 1.172 232 P CA 0.930 63.249 63.100 -1.301 0.000 0.759 232 P CB 0.134 31.191 31.700 -1.073 0.000 0.843 233 K N -1.101 119.121 120.400 -0.298 0.000 2.379 233 K HA 0.260 4.580 4.320 0.001 0.000 0.194 233 K C 0.963 177.502 176.600 -0.101 0.000 1.031 233 K CA -0.136 56.046 56.287 -0.175 0.000 1.037 233 K CB 0.138 32.553 32.500 -0.141 0.000 0.824 233 K HN 0.031 nan 8.250 nan 0.000 0.516 234 A N 1.220 124.014 122.820 -0.044 0.000 2.425 234 A HA 0.061 4.381 4.320 0.001 0.000 0.249 234 A C 1.235 178.897 177.584 0.131 0.000 1.084 234 A CA -0.295 51.774 52.037 0.053 0.000 0.781 234 A CB 0.736 19.810 19.000 0.124 0.000 1.019 234 A HN 0.062 nan 8.150 nan 0.000 0.490 235 V N 2.913 122.908 119.914 0.135 0.000 2.913 235 V HA -0.125 3.996 4.120 0.001 0.000 0.260 235 V C 1.493 177.798 176.094 0.351 0.000 1.098 235 V CA 1.752 64.194 62.300 0.237 0.000 1.121 235 V CB -0.471 31.493 31.823 0.235 0.000 0.714 235 V HN 0.787 nan 8.190 nan 0.000 0.487 236 M N -0.706 119.064 119.600 0.283 0.000 2.561 236 M HA 0.194 4.674 4.480 0.001 0.000 0.238 236 M C 0.524 177.046 176.300 0.370 0.000 1.131 236 M CA -0.506 54.938 55.300 0.241 0.000 1.046 236 M CB -1.107 31.570 32.600 0.128 0.000 1.532 236 M HN 0.319 nan 8.290 nan 0.000 0.497 237 F N 2.744 122.790 119.950 0.160 0.000 2.607 237 F HA 0.071 4.598 4.527 0.001 0.000 0.374 237 F C -1.374 174.409 175.800 -0.028 0.000 1.104 237 F CA -1.538 56.496 58.000 0.055 0.000 1.296 237 F CB 0.402 39.417 39.000 0.025 0.000 1.085 237 F HN 0.017 nan 8.300 nan 0.000 0.584 238 P HA -0.063 nan 4.420 nan 0.000 0.222 238 P C -0.209 176.764 177.300 -0.544 0.000 1.147 238 P CA 1.341 63.909 63.100 -0.888 0.000 0.790 238 P CB 0.128 31.349 31.700 -0.799 0.000 0.780 239 T N -0.902 113.398 114.554 -0.423 0.000 2.856 239 T HA 0.277 4.628 4.350 0.001 0.000 0.283 239 T C -0.957 173.773 174.700 0.050 0.000 1.008 239 T CA -0.473 61.536 62.100 -0.151 0.000 0.997 239 T CB 0.682 69.478 68.868 -0.120 0.000 0.992 239 T HN -0.124 nan 8.240 nan 0.000 0.454 240 Y N 4.468 124.734 120.300 -0.056 0.000 2.411 240 Y HA 0.437 4.987 4.550 0.001 0.000 0.333 240 Y C 0.227 176.167 175.900 0.067 0.000 1.186 240 Y CA -0.081 58.020 58.100 0.001 0.000 1.381 240 Y CB 0.446 38.904 38.460 -0.003 0.000 1.273 240 Y HN 0.381 nan 8.280 nan 0.000 0.546 241 K N 6.482 126.481 120.400 -0.669 0.000 2.542 241 K HA 0.170 4.491 4.320 0.001 0.000 0.259 241 K C -2.246 173.942 176.600 -0.687 0.000 0.932 241 K CA -0.780 55.141 56.287 -0.610 0.000 0.820 241 K CB 0.768 33.154 32.500 -0.189 0.000 1.345 241 K HN 0.757 nan 8.250 nan 0.000 0.432 242 Y N 2.652 122.638 120.300 -0.524 0.000 2.411 242 Y HA 0.375 4.925 4.550 0.001 0.000 0.333 242 Y C -0.268 175.575 175.900 -0.095 0.000 1.186 242 Y CA 0.492 58.432 58.100 -0.266 0.000 1.381 242 Y CB 0.793 39.233 38.460 -0.032 0.000 1.273 242 Y HN 0.482 nan 8.280 nan 0.000 0.546 243 V N 2.172 121.291 119.914 -1.325 0.000 3.120 243 V HA 0.476 4.596 4.120 0.001 0.000 0.303 243 V C -1.630 174.024 176.094 -0.733 0.000 1.238 243 V CA -1.000 60.916 62.300 -0.639 0.000 1.008 243 V CB 1.885 33.584 31.823 -0.206 0.000 1.064 243 V HN 0.856 nan 8.190 nan 0.000 0.434 244 D N 2.115 122.390 120.400 -0.209 0.000 2.225 244 D HA 0.341 4.981 4.640 0.001 0.000 0.248 244 D C 0.721 177.054 176.300 0.056 0.000 1.096 244 D CA -0.528 53.469 54.000 -0.004 0.000 0.863 244 D CB 1.560 42.462 40.800 0.170 0.000 1.156 244 D HN 0.690 nan 8.370 nan 0.000 0.450 245 I N 1.726 122.338 120.570 0.070 0.000 3.333 245 I HA -0.226 3.944 4.170 0.001 0.000 0.337 245 I C 0.523 176.668 176.117 0.047 0.000 1.150 245 I CA 0.556 61.871 61.300 0.025 0.000 1.244 245 I CB -0.508 37.425 38.000 -0.112 0.000 1.002 245 I HN 0.446 nan 8.210 nan 0.000 0.626 246 N N -0.995 117.746 118.700 0.069 0.000 2.677 246 N HA -0.087 4.653 4.740 0.001 0.000 0.242 246 N C 1.730 177.277 175.510 0.061 0.000 1.044 246 N CA 1.105 54.192 53.050 0.062 0.000 0.934 246 N CB -0.001 38.511 38.487 0.040 0.000 1.595 246 N HN 0.192 nan 8.380 nan 0.000 0.459 247 T N -0.224 114.356 114.554 0.044 0.000 2.771 247 T HA -0.291 4.059 4.350 0.001 0.000 0.262 247 T C 0.668 175.373 174.700 0.008 0.000 1.027 247 T CA 1.013 63.122 62.100 0.015 0.000 1.159 247 T CB -0.938 67.933 68.868 0.005 0.000 0.844 247 T HN 0.212 nan 8.240 nan 0.000 0.478 248 F N 2.366 122.292 119.950 -0.040 0.000 2.607 248 F HA 0.475 5.002 4.527 0.001 0.000 0.374 248 F C 0.386 176.167 175.800 -0.031 0.000 1.104 248 F CA -0.350 57.632 58.000 -0.030 0.000 1.296 248 F CB 0.337 39.369 39.000 0.053 0.000 1.085 248 F HN 0.221 nan 8.300 nan 0.000 0.584 249 R N 5.152 124.786 120.500 -1.442 0.000 2.579 249 R HA 0.401 4.741 4.340 0.001 0.000 0.260 249 R C -1.754 173.918 176.300 -1.045 0.000 1.103 249 R CA -0.692 54.859 56.100 -0.915 0.000 0.942 249 R CB 0.957 31.004 30.300 -0.422 0.000 1.251 249 R HN 0.770 nan 8.270 nan 0.000 0.450 250 L N 2.663 123.471 121.223 -0.692 0.000 2.483 250 L HA 0.253 4.594 4.340 0.001 0.000 0.276 250 L C 0.556 177.257 176.870 -0.282 0.000 1.213 250 L CA 0.215 54.789 54.840 -0.443 0.000 0.843 250 L CB 0.921 42.792 42.059 -0.314 0.000 1.107 250 L HN 0.841 nan 8.230 nan 0.000 0.487 251 S N 1.473 117.066 115.700 -0.180 0.000 2.672 251 S HA 0.440 4.911 4.470 0.001 0.000 0.276 251 S C 0.895 175.468 174.600 -0.046 0.000 1.207 251 S CA -0.239 57.897 58.200 -0.106 0.000 1.002 251 S CB 1.733 64.889 63.200 -0.074 0.000 0.998 251 S HN 0.685 nan 8.310 nan 0.000 0.542 252 A N 0.976 123.776 122.820 -0.034 0.000 1.908 252 A HA -0.112 4.208 4.320 0.001 0.000 0.218 252 A C 1.753 179.348 177.584 0.018 0.000 1.181 252 A CA 2.131 54.164 52.037 -0.008 0.000 0.627 252 A CB -1.562 17.431 19.000 -0.012 0.000 0.818 252 A HN 1.025 nan 8.150 nan 0.000 0.445 253 D N -0.526 119.885 120.400 0.019 0.000 2.221 253 D HA -0.155 4.485 4.640 0.001 0.000 0.204 253 D C 1.223 177.570 176.300 0.078 0.000 0.982 253 D CA 1.519 55.545 54.000 0.043 0.000 0.857 253 D CB -0.062 40.764 40.800 0.043 0.000 0.934 253 D HN 0.415 nan 8.370 nan 0.000 0.475 254 D N -0.430 120.024 120.400 0.089 0.000 2.120 254 D HA -0.075 4.565 4.640 0.001 0.000 0.202 254 D C 2.065 178.493 176.300 0.214 0.000 0.972 254 D CA 0.319 54.427 54.000 0.180 0.000 0.837 254 D CB -0.046 40.843 40.800 0.150 0.000 0.989 254 D HN 0.231 nan 8.370 nan 0.000 0.469 255 I N 1.202 121.847 120.570 0.126 0.000 2.208 255 I HA -0.197 3.973 4.170 0.001 0.000 0.245 255 I C 2.451 178.645 176.117 0.128 0.000 1.097 255 I CA 0.998 62.373 61.300 0.126 0.000 1.363 255 I CB -0.832 37.203 38.000 0.058 0.000 1.051 255 I HN -0.026 nan 8.210 nan 0.000 0.413 256 R N 0.433 120.987 120.500 0.090 0.000 2.066 256 R HA -0.101 4.240 4.340 0.001 0.000 0.232 256 R C 2.383 178.728 176.300 0.075 0.000 1.131 256 R CA 1.551 57.693 56.100 0.069 0.000 0.955 256 R CB -0.676 29.651 30.300 0.046 0.000 0.851 256 R HN 0.386 nan 8.270 nan 0.000 0.432 257 G N 0.590 109.442 108.800 0.086 0.000 2.432 257 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 257 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 257 G C 1.283 176.225 174.900 0.070 0.000 1.135 257 G CA 0.723 45.858 45.100 0.058 0.000 0.767 257 G HN 0.357 nan 8.290 nan 0.000 0.550 258 I N -0.039 120.623 120.570 0.153 0.000 2.480 258 I HA 0.041 4.212 4.170 0.001 0.000 0.251 258 I C 2.720 178.965 176.117 0.212 0.000 1.124 258 I CA 0.892 62.313 61.300 0.202 0.000 1.444 258 I CB -0.115 38.079 38.000 0.324 0.000 1.098 258 I HN 0.166 nan 8.210 nan 0.000 0.428 259 Q N -0.023 119.880 119.800 0.172 0.000 2.170 259 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 259 Q C 2.181 178.219 176.000 0.063 0.000 0.976 259 Q CA 1.875 57.753 55.803 0.126 0.000 0.858 259 Q CB -0.230 28.568 28.738 0.100 0.000 0.907 259 Q HN 0.595 nan 8.270 nan 0.000 0.433 260 S N 1.006 116.723 115.700 0.029 0.000 2.383 260 S HA -0.072 4.398 4.470 0.001 0.000 0.227 260 S C 1.964 176.514 174.600 -0.085 0.000 1.026 260 S CA 0.732 58.920 58.200 -0.019 0.000 0.981 260 S CB -0.269 62.914 63.200 -0.027 0.000 0.818 260 S HN 0.252 nan 8.310 nan 0.000 0.472 261 L N -1.100 120.039 121.223 -0.141 0.000 2.109 261 L HA 0.024 4.365 4.340 0.001 0.000 0.207 261 L C 1.731 178.256 176.870 -0.575 0.000 1.086 261 L CA 1.356 55.933 54.840 -0.437 0.000 0.760 261 L CB -0.275 41.377 42.059 -0.678 0.000 0.910 261 L HN 0.325 nan 8.230 nan 0.000 0.437 262 Y N -1.392 118.938 120.300 0.051 0.000 2.540 262 Y HA 0.410 4.960 4.550 0.001 0.000 0.257 262 Y C 1.005 176.934 175.900 0.050 0.000 1.090 262 Y CA 0.038 58.178 58.100 0.067 0.000 1.242 262 Y CB 1.090 39.590 38.460 0.067 0.000 1.325 262 Y HN 0.082 nan 8.280 nan 0.000 0.544 263 G N 1.370 110.254 108.800 0.141 0.000 2.690 263 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 263 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 263 G C -1.480 173.471 174.900 0.084 0.000 1.277 263 G CA -0.709 44.447 45.100 0.093 0.000 0.799 263 G HN 0.073 nan 8.290 nan 0.000 0.613 264 D N 1.790 122.225 120.400 0.058 0.000 2.325 264 D HA 0.506 5.147 4.640 0.001 0.000 0.251 264 D C -1.101 175.218 176.300 0.033 0.000 1.196 264 D CA -1.255 52.774 54.000 0.049 0.000 0.866 264 D CB 1.021 41.844 40.800 0.039 0.000 1.101 264 D HN 0.332 nan 8.370 nan 0.000 0.476 265 P HA 0.147 nan 4.420 nan 0.000 0.272 265 P C -0.221 177.084 177.300 0.009 0.000 1.223 265 P CA -0.148 62.952 63.100 0.000 0.000 0.784 265 P CB 1.145 32.837 31.700 -0.013 0.000 0.923 266 K N -1.387 119.016 120.400 0.005 0.000 2.846 266 K HA -0.029 4.292 4.320 0.001 0.000 0.155 266 K C 1.003 177.603 176.600 -0.000 0.000 1.213 266 K CA 0.430 56.717 56.287 0.001 0.000 0.758 266 K CB -1.364 31.132 32.500 -0.006 0.000 2.489 266 K HN 0.831 nan 8.250 nan 0.000 0.710 267 E N 2.166 122.366 120.200 -0.000 0.000 3.074 267 E HA -0.222 4.128 4.350 0.001 0.000 0.353 267 E C 0.125 176.731 176.600 0.011 0.000 1.485 267 E CA 0.990 57.394 56.400 0.007 0.000 1.879 267 E CB 0.145 29.850 29.700 0.009 0.000 0.886 267 E HN 0.375 nan 8.360 nan 0.000 0.425 268 N N 0.000 118.708 118.700 0.013 0.000 1.763 268 N HA 0.000 4.741 4.740 0.001 0.000 0.220 268 N CA 0.000 53.058 53.050 0.013 0.000 0.885 268 N CB 0.000 38.494 38.487 0.012 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667