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 1aly_1_A DATA FIRST_RESID 116 DATA SEQUENCE GDQNPQIAAH VISEASSKTT SVLQWAEKGY YTMSNNLVTL ENGKQLTVKR DATA SEQUENCE QGLYYIYAQV TFcSNREASS QAPFIASLCL KSPGRFERIL LRAANTHSSA DATA SEQUENCE KPcGQQSIHL GGVFELQPGA SVFVNVTDPS QVSHGTGFTS FGLLKL 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 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 116 G C 0.000 174.903 174.900 0.005 0.000 0.946 116 G CA 0.000 45.104 45.100 0.007 0.000 0.502 117 D N 1.546 121.949 120.400 0.004 0.000 2.219 117 D HA -0.171 nan 4.640 nan 0.000 0.205 117 D C 0.734 177.037 176.300 0.004 0.000 0.970 117 D CA 0.573 54.575 54.000 0.004 0.000 0.851 117 D CB 0.225 41.028 40.800 0.003 0.000 0.943 117 D HN 0.153 8.525 8.370 0.003 0.000 0.488 118 Q N 0.090 119.891 119.800 0.002 0.000 2.434 118 Q HA -0.173 nan 4.340 nan 0.000 0.155 118 Q C -0.800 175.201 176.000 0.001 0.000 1.025 118 Q CA 0.554 56.357 55.803 0.000 0.000 0.960 118 Q CB -2.231 26.506 28.738 -0.002 0.000 1.654 118 Q HN 0.361 8.601 8.270 0.001 0.031 0.414 119 N N 0.370 119.072 118.700 0.004 0.000 2.676 119 N HA 0.120 nan 4.740 nan 0.000 0.301 119 N C -1.627 173.891 175.510 0.013 0.000 0.746 119 N CA 0.474 53.529 53.050 0.008 0.000 1.211 119 N CB -1.540 36.952 38.487 0.009 0.000 1.549 119 N HN 0.346 8.670 8.380 0.005 0.059 1.309 120 P HA -0.124 nan 4.420 nan 0.000 0.281 120 P C -1.006 176.303 177.300 0.015 0.000 1.349 120 P CA 0.618 63.728 63.100 0.016 0.000 0.742 120 P CB -1.133 30.576 31.700 0.014 0.000 1.202 121 Q N -0.375 119.433 119.800 0.014 0.000 2.450 121 Q HA -0.214 nan 4.340 nan 0.000 0.294 121 Q C -1.061 174.960 176.000 0.035 0.000 1.129 121 Q CA 0.414 56.227 55.803 0.016 0.000 0.970 121 Q CB 0.750 29.498 28.738 0.016 0.000 1.294 121 Q HN -0.297 7.870 8.270 0.013 0.111 0.453 122 I N 4.791 125.387 120.570 0.044 0.000 2.297 122 I HA 0.300 nan 4.170 nan 0.000 0.291 122 I C -1.743 174.447 176.117 0.123 0.000 1.033 122 I CA -0.494 60.862 61.300 0.093 0.000 1.253 122 I CB -0.234 37.853 38.000 0.146 0.000 1.396 122 I HN 0.346 8.568 8.210 0.020 0.000 0.476 123 A N 7.270 130.153 122.820 0.104 0.000 2.574 123 A HA 0.923 nan 4.320 nan 0.000 0.297 123 A C -2.922 174.713 177.584 0.084 0.000 1.062 123 A CA -0.791 51.316 52.037 0.116 0.000 0.686 123 A CB 4.127 23.198 19.000 0.117 0.000 1.285 123 A HN 0.768 8.966 8.150 0.082 0.000 0.403 124 A N 0.929 123.792 122.820 0.071 0.000 2.498 124 A HA 0.951 nan 4.320 nan 0.000 0.298 124 A C -2.808 174.840 177.584 0.105 0.000 1.075 124 A CA -1.303 50.751 52.037 0.028 0.000 0.714 124 A CB 3.372 22.302 19.000 -0.116 0.000 1.299 124 A HN 0.845 8.946 8.150 0.097 0.107 0.407 125 H N 0.695 119.776 119.070 0.020 0.000 3.083 125 H HA 0.590 nan 4.556 nan 0.000 0.339 125 H C -2.402 172.998 175.328 0.119 0.000 1.020 125 H CA 0.260 56.349 56.048 0.069 0.000 1.360 125 H CB 3.293 33.177 29.762 0.203 0.000 1.811 125 H HN 0.421 8.677 8.280 0.132 0.104 0.493 126 V N 7.081 126.675 119.914 -0.532 0.000 3.007 126 V HA 0.711 nan 4.120 nan 0.000 0.311 126 V C -2.389 173.661 176.094 -0.074 0.000 1.120 126 V CA -1.966 60.224 62.300 -0.184 0.000 0.980 126 V CB 4.857 36.571 31.823 -0.180 0.000 1.033 126 V HN 0.835 8.559 8.190 -0.777 0.000 0.429 127 I N 4.062 124.766 120.570 0.224 0.000 2.493 127 I HA 0.559 nan 4.170 nan 0.000 0.298 127 I C -1.108 175.336 176.117 0.545 0.000 0.998 127 I CA -2.690 58.821 61.300 0.352 0.000 1.137 127 I CB 4.193 42.333 38.000 0.234 0.000 1.310 127 I HN 0.557 8.883 8.210 0.194 0.000 0.445 128 S N 6.013 122.044 115.700 0.551 0.000 2.560 128 S HA 0.040 nan 4.470 nan 0.000 0.284 128 S C -1.019 173.690 174.600 0.181 0.000 1.327 128 S CA 0.602 58.981 58.200 0.300 0.000 1.055 128 S CB 0.398 63.755 63.200 0.263 0.000 0.868 128 S HN 0.607 9.240 8.310 0.539 0.000 0.506 129 E N 0.530 120.699 120.200 -0.052 0.000 2.321 129 E HA 0.247 nan 4.350 nan 0.000 0.278 129 E C -1.731 174.586 176.600 -0.472 0.000 0.902 129 E CA -1.946 54.309 56.400 -0.242 0.000 0.758 129 E CB 3.521 33.132 29.700 -0.149 0.000 1.213 129 E HN -0.024 8.090 8.360 -0.244 0.099 0.426 130 A N 3.828 126.090 122.820 -0.931 0.000 2.580 130 A HA -0.187 nan 4.320 nan 0.000 0.244 130 A C 0.025 177.449 177.584 -0.267 0.000 1.045 130 A CA 1.036 52.708 52.037 -0.608 0.000 0.761 130 A CB 0.073 18.782 19.000 -0.485 0.000 0.962 130 A HN 0.354 7.637 8.150 -1.446 0.000 0.512 131 S N 0.938 116.536 115.700 -0.170 0.000 2.564 131 S HA -0.040 nan 4.470 nan 0.000 0.278 131 S C 0.745 175.290 174.600 -0.092 0.000 1.333 131 S CA -0.028 58.101 58.200 -0.119 0.000 1.048 131 S CB 0.420 63.565 63.200 -0.093 0.000 0.900 131 S HN 0.127 8.357 8.310 -0.132 0.000 0.505 132 S N 3.477 119.129 115.700 -0.079 0.000 2.556 132 S HA 0.101 nan 4.470 nan 0.000 0.216 132 S C -0.046 174.525 174.600 -0.048 0.000 0.970 132 S CA 0.124 58.288 58.200 -0.060 0.000 0.912 132 S CB 0.497 63.663 63.200 -0.055 0.000 0.790 132 S HN 0.423 8.683 8.310 -0.083 0.000 0.504 133 K N 2.677 123.046 120.400 -0.052 0.000 2.156 133 K HA 0.207 nan 4.320 nan 0.000 0.250 133 K C -0.613 175.961 176.600 -0.043 0.000 0.955 133 K CA -0.998 55.261 56.287 -0.045 0.000 0.855 133 K CB 1.709 34.181 32.500 -0.048 0.000 1.101 133 K HN -0.609 7.538 8.250 -0.061 0.066 0.434 134 T N 3.512 118.043 114.554 -0.037 0.000 2.829 134 T HA 0.068 nan 4.350 nan 0.000 0.293 134 T C 0.786 175.461 174.700 -0.042 0.000 0.970 134 T CA 1.113 63.191 62.100 -0.036 0.000 1.168 134 T CB 0.161 69.010 68.868 -0.031 0.000 0.911 134 T HN 0.284 8.503 8.240 -0.034 0.000 0.535 135 T N 6.562 121.090 114.554 -0.044 0.000 2.914 135 T HA 0.182 nan 4.350 nan 0.000 0.240 135 T C 2.035 176.701 174.700 -0.057 0.000 1.025 135 T CA 1.723 63.791 62.100 -0.053 0.000 1.198 135 T CB 0.120 68.957 68.868 -0.051 0.000 0.892 135 T HN 0.296 8.513 8.240 -0.039 0.000 0.417 136 S N 3.274 118.943 115.700 -0.051 0.000 2.603 136 S HA -0.088 nan 4.470 nan 0.000 0.229 136 S C -0.840 173.733 174.600 -0.044 0.000 0.972 136 S CA 0.355 58.522 58.200 -0.054 0.000 0.935 136 S CB -0.189 62.974 63.200 -0.063 0.000 0.769 136 S HN 0.101 8.382 8.310 -0.048 0.000 0.536 137 V N 0.737 120.635 119.914 -0.027 0.000 2.572 137 V HA 0.167 nan 4.120 nan 0.000 0.291 137 V C -1.020 175.043 176.094 -0.052 0.000 1.039 137 V CA -1.120 61.183 62.300 0.006 0.000 1.055 137 V CB 0.397 32.233 31.823 0.021 0.000 0.969 137 V HN -0.937 7.141 8.190 -0.043 0.086 0.482 138 L N 7.168 128.353 121.223 -0.063 0.000 2.525 138 L HA -0.032 nan 4.340 nan 0.000 0.278 138 L C 0.143 176.722 176.870 -0.485 0.000 1.218 138 L CA 1.105 55.766 54.840 -0.299 0.000 0.878 138 L CB -0.376 41.459 42.059 -0.372 0.000 1.127 138 L HN 0.416 8.660 8.230 0.024 0.000 0.492 139 Q N -0.203 119.230 119.800 -0.611 0.000 2.226 139 Q HA 0.165 nan 4.340 nan 0.000 0.256 139 Q C -1.196 174.305 176.000 -0.832 0.000 0.962 139 Q CA -1.586 53.906 55.803 -0.517 0.000 0.887 139 Q CB 2.393 30.986 28.738 -0.240 0.000 1.282 139 Q HN 0.183 8.148 8.270 -0.508 0.000 0.449 140 W N -1.684 119.662 121.300 0.076 0.000 2.975 140 W HA 0.598 nan 4.660 nan 0.000 0.342 140 W C -1.762 174.766 176.519 0.015 0.000 1.168 140 W CA -1.543 55.850 57.345 0.080 0.000 1.141 140 W CB 4.394 33.936 29.460 0.136 0.000 1.445 140 W HN -0.024 8.169 8.180 0.021 0.000 0.560 141 A N -1.214 121.756 122.820 0.250 0.000 2.479 141 A HA 0.582 nan 4.320 nan 0.000 0.296 141 A C -2.185 175.373 177.584 -0.044 0.000 1.121 141 A CA -1.692 50.383 52.037 0.063 0.000 0.743 141 A CB 3.402 22.396 19.000 -0.010 0.000 1.323 141 A HN 1.026 9.270 8.150 0.345 0.113 0.415 142 E N 0.748 120.799 120.200 -0.248 0.000 1.979 142 E HA -0.002 nan 4.350 nan 0.000 0.285 142 E C -1.352 174.655 176.600 -0.988 0.000 1.188 142 E CA -0.371 55.576 56.400 -0.755 0.000 1.214 142 E CB -1.608 27.605 29.700 -0.812 0.000 1.210 142 E HN 0.416 8.650 8.360 -0.211 0.000 0.477 143 K N 0.161 120.322 120.400 -0.399 0.000 2.283 143 K HA 0.204 nan 4.320 nan 0.000 0.257 143 K C -0.837 175.819 176.600 0.093 0.000 1.066 143 K CA -1.500 54.700 56.287 -0.145 0.000 0.891 143 K CB 1.648 34.091 32.500 -0.096 0.000 1.438 143 K HN -0.241 7.845 8.250 -0.172 0.060 0.464 144 G N -1.155 107.636 108.800 -0.015 0.000 2.614 144 G HA2 -0.289 nan 3.960 nan 0.000 0.303 144 G HA3 -0.289 nan 3.960 nan 0.000 0.303 144 G C 0.360 174.960 174.900 -0.500 0.000 1.270 144 G CA 0.591 45.521 45.100 -0.283 0.000 0.988 144 G HN 0.003 8.277 8.290 -0.026 0.000 0.551 145 Y N 2.277 122.725 120.300 0.247 0.000 3.103 145 Y HA -0.054 nan 4.550 nan 0.000 0.389 145 Y C -1.045 174.997 175.900 0.237 0.000 1.082 145 Y CA -0.782 57.440 58.100 0.204 0.000 1.987 145 Y CB -1.966 36.587 38.460 0.155 0.000 2.096 145 Y HN -0.001 8.079 8.280 -0.332 0.000 0.423 146 Y N -3.094 117.255 120.300 0.083 0.000 2.374 146 Y HA 0.265 nan 4.550 nan 0.000 0.322 146 Y C -0.967 175.017 175.900 0.141 0.000 1.275 146 Y CA -1.972 56.214 58.100 0.143 0.000 1.307 146 Y CB 1.551 40.043 38.460 0.053 0.000 1.282 146 Y HN -0.463 7.878 8.280 0.256 0.092 0.509 147 T N 4.283 118.831 114.554 -0.010 0.000 2.886 147 T HA 0.278 nan 4.350 nan 0.000 0.292 147 T C -1.812 172.953 174.700 0.109 0.000 1.012 147 T CA 0.075 62.145 62.100 -0.049 0.000 0.982 147 T CB 2.386 71.295 68.868 0.068 0.000 1.018 147 T HN 0.791 9.070 8.240 0.267 0.121 0.451 148 M N 6.015 125.660 119.600 0.075 0.000 2.032 148 M HA 0.256 nan 4.480 nan 0.000 0.221 148 M C -0.805 175.534 176.300 0.065 0.000 0.941 148 M CA -1.428 53.935 55.300 0.106 0.000 0.895 148 M CB 0.394 33.104 32.600 0.183 0.000 2.146 148 M HN 0.202 8.477 8.290 -0.024 0.000 0.366 149 S N 5.611 121.341 115.700 0.050 0.000 2.547 149 S HA -0.196 nan 4.470 nan 0.000 0.235 149 S C -0.553 174.068 174.600 0.036 0.000 0.980 149 S CA 1.184 59.406 58.200 0.037 0.000 0.941 149 S CB 0.266 63.489 63.200 0.037 0.000 0.763 149 S HN 0.596 8.939 8.310 0.056 0.000 0.532 150 N N -2.780 115.946 118.700 0.043 0.000 3.533 150 N HA -0.064 nan 4.740 nan 0.000 0.229 150 N C -0.990 174.544 175.510 0.039 0.000 1.418 150 N CA -0.753 52.320 53.050 0.039 0.000 0.880 150 N CB 0.263 38.770 38.487 0.034 0.000 1.415 150 N HN -0.783 7.538 8.380 0.049 0.088 0.491 151 N N -2.503 116.217 118.700 0.034 0.000 2.585 151 N HA -0.264 nan 4.740 nan 0.000 0.188 151 N C 0.171 175.698 175.510 0.029 0.000 1.102 151 N CA 1.958 55.026 53.050 0.029 0.000 0.920 151 N CB -0.855 37.647 38.487 0.024 0.000 0.963 151 N HN 0.375 8.774 8.380 0.031 0.000 0.447 152 L N -3.158 118.087 121.223 0.037 0.000 2.558 152 L HA 0.093 nan 4.340 nan 0.000 0.225 152 L C -0.987 175.911 176.870 0.047 0.000 1.128 152 L CA 0.074 54.941 54.840 0.045 0.000 0.868 152 L CB 0.425 42.520 42.059 0.060 0.000 1.006 152 L HN -0.431 8.019 8.230 0.040 -0.196 0.454 153 V N -7.557 112.379 119.914 0.036 0.000 2.680 153 V HA 0.690 nan 4.120 nan 0.000 0.309 153 V C -0.817 175.277 176.094 -0.001 0.000 1.052 153 V CA -2.865 59.438 62.300 0.005 0.000 0.908 153 V CB 1.899 33.717 31.823 -0.008 0.000 1.001 153 V HN -0.663 7.508 8.190 0.039 0.043 0.431 154 T N -0.413 114.128 114.554 -0.023 0.000 2.916 154 T HA 0.354 nan 4.350 nan 0.000 0.305 154 T C -1.622 173.056 174.700 -0.037 0.000 1.119 154 T CA -1.652 60.438 62.100 -0.016 0.000 1.008 154 T CB 3.540 72.405 68.868 -0.004 0.000 1.129 154 T HN 0.432 8.650 8.240 -0.036 0.000 0.480 155 L N 2.452 123.661 121.223 -0.023 0.000 2.363 155 L HA 0.334 nan 4.340 nan 0.000 0.286 155 L C -0.790 176.090 176.870 0.016 0.000 1.106 155 L CA -0.025 54.811 54.840 -0.007 0.000 0.859 155 L CB 0.012 42.075 42.059 0.006 0.000 1.223 155 L HN 0.495 8.719 8.230 -0.010 0.000 0.446 156 E N 6.204 126.418 120.200 0.023 0.000 2.197 156 E HA 0.120 nan 4.350 nan 0.000 0.281 156 E C -1.387 175.234 176.600 0.035 0.000 0.995 156 E CA -1.810 54.602 56.400 0.020 0.000 0.808 156 E CB 1.706 31.410 29.700 0.008 0.000 1.093 156 E HN 0.467 8.841 8.360 0.022 0.000 0.394 157 N N 3.148 121.859 118.700 0.019 0.000 2.420 157 N HA -0.019 nan 4.740 nan 0.000 0.249 157 N C 0.725 176.227 175.510 -0.013 0.000 1.033 157 N CA 0.154 53.213 53.050 0.015 0.000 0.944 157 N CB 0.413 38.907 38.487 0.011 0.000 1.113 157 N HN 0.306 8.691 8.380 0.008 0.000 0.502 158 G N 5.804 114.585 108.800 -0.032 0.000 2.669 158 G HA2 -0.315 nan 3.960 nan 0.000 0.250 158 G HA3 -0.315 nan 3.960 nan 0.000 0.250 158 G C -1.626 173.253 174.900 -0.035 0.000 1.247 158 G CA -0.418 44.667 45.100 -0.025 0.000 0.958 158 G HN 0.293 8.552 8.290 -0.052 0.000 0.559 159 K N 5.456 125.893 120.400 0.061 0.000 2.258 159 K HA 0.286 nan 4.320 nan 0.000 0.284 159 K C -1.503 175.313 176.600 0.360 0.000 1.051 159 K CA -0.157 56.255 56.287 0.209 0.000 0.923 159 K CB 0.307 33.019 32.500 0.352 0.000 1.046 159 K HN 0.190 8.458 8.250 0.030 0.000 0.474 160 Q N -0.890 119.071 119.800 0.269 0.000 2.418 160 Q HA 0.599 nan 4.340 nan 0.000 0.282 160 Q C -1.793 174.277 176.000 0.118 0.000 1.044 160 Q CA -1.666 54.315 55.803 0.297 0.000 0.813 160 Q CB 4.098 32.964 28.738 0.214 0.000 1.428 160 Q HN 0.721 8.989 8.270 0.173 0.106 0.402 161 L N 1.258 122.483 121.223 0.003 0.000 2.260 161 L HA 0.450 nan 4.340 nan 0.000 0.289 161 L C -0.853 175.947 176.870 -0.117 0.000 1.057 161 L CA -0.790 53.935 54.840 -0.192 0.000 0.811 161 L CB 0.380 42.131 42.059 -0.513 0.000 1.184 161 L HN 0.716 9.042 8.230 0.161 0.000 0.429 162 T N 7.487 121.990 114.554 -0.086 0.000 2.743 162 T HA 0.313 nan 4.350 nan 0.000 0.292 162 T C -1.171 173.481 174.700 -0.081 0.000 0.972 162 T CA -0.228 61.831 62.100 -0.069 0.000 0.967 162 T CB -0.537 68.314 68.868 -0.030 0.000 0.926 162 T HN 0.773 8.968 8.240 -0.075 0.000 0.459 163 V N 1.677 121.522 119.914 -0.114 0.000 2.617 163 V HA 0.669 nan 4.120 nan 0.000 0.298 163 V C -0.524 175.565 176.094 -0.009 0.000 1.048 163 V CA -2.790 59.463 62.300 -0.079 0.000 0.964 163 V CB 1.166 32.859 31.823 -0.216 0.000 1.004 163 V HN 0.294 8.391 8.190 -0.156 0.000 0.466 164 K N 2.489 122.913 120.400 0.039 0.000 2.358 164 K HA 0.178 nan 4.320 nan 0.000 0.200 164 K C 0.084 176.722 176.600 0.065 0.000 1.030 164 K CA 0.132 56.444 56.287 0.042 0.000 1.097 164 K CB 0.675 33.195 32.500 0.033 0.000 0.862 164 K HN 0.398 8.682 8.250 0.057 0.000 0.534 165 R N -1.585 118.982 120.500 0.113 0.000 2.621 165 R HA 0.188 nan 4.340 nan 0.000 0.292 165 R C -1.559 174.860 176.300 0.198 0.000 0.969 165 R CA -1.229 54.952 56.100 0.135 0.000 0.887 165 R CB 2.266 32.646 30.300 0.133 0.000 1.180 165 R HN -0.366 7.924 8.270 0.137 0.062 0.450 166 Q N 0.416 120.297 119.800 0.135 0.000 2.368 166 Q HA 0.232 nan 4.340 nan 0.000 0.237 166 Q C -0.702 175.395 176.000 0.162 0.000 0.987 166 Q CA -0.327 55.575 55.803 0.164 0.000 0.896 166 Q CB 1.191 29.990 28.738 0.102 0.000 1.241 166 Q HN 0.216 8.543 8.270 0.094 0.000 0.485 167 G N -1.208 107.715 108.800 0.206 0.000 2.369 167 G HA2 -0.143 nan 3.960 nan 0.000 0.295 167 G HA3 -0.143 nan 3.960 nan 0.000 0.295 167 G C -2.970 172.033 174.900 0.172 0.000 1.298 167 G CA -0.240 44.925 45.100 0.107 0.000 0.940 167 G HN 0.457 8.915 8.290 0.255 -0.015 0.536 168 L N 1.230 122.465 121.223 0.020 0.000 2.331 168 L HA 0.668 nan 4.340 nan 0.000 0.278 168 L C -0.895 175.940 176.870 -0.057 0.000 1.106 168 L CA -0.886 53.999 54.840 0.076 0.000 0.824 168 L CB 0.362 42.435 42.059 0.024 0.000 1.142 168 L HN 0.181 8.377 8.230 -0.058 0.000 0.443 169 Y N 2.480 122.836 120.300 0.094 0.000 2.425 169 Y HA 0.335 nan 4.550 nan 0.000 0.344 169 Y C -1.498 174.495 175.900 0.155 0.000 0.969 169 Y CA -1.759 56.410 58.100 0.115 0.000 1.052 169 Y CB 3.765 42.280 38.460 0.091 0.000 1.215 169 Y HN 0.906 9.348 8.280 0.449 0.107 0.451 170 Y N 4.997 125.442 120.300 0.242 0.000 2.393 170 Y HA 0.253 nan 4.550 nan 0.000 0.338 170 Y C -2.097 173.992 175.900 0.315 0.000 1.029 170 Y CA 0.320 58.564 58.100 0.240 0.000 1.239 170 Y CB 0.972 39.542 38.460 0.184 0.000 1.170 170 Y HN 0.808 9.322 8.280 0.390 0.000 0.515 171 I N 8.956 129.344 120.570 -0.304 0.000 2.509 171 I HA 0.791 nan 4.170 nan 0.000 0.293 171 I C -3.032 172.937 176.117 -0.248 0.000 1.020 171 I CA -2.469 58.721 61.300 -0.184 0.000 1.088 171 I CB 3.839 41.820 38.000 -0.031 0.000 1.267 171 I HN 0.818 8.816 8.210 -0.354 0.000 0.430 172 Y N 5.120 125.347 120.300 -0.122 0.000 2.534 172 Y HA 0.885 nan 4.550 nan 0.000 0.345 172 Y C -3.093 172.841 175.900 0.057 0.000 1.031 172 Y CA -2.858 55.204 58.100 -0.063 0.000 1.022 172 Y CB 3.133 41.653 38.460 0.099 0.000 1.292 172 Y HN 0.612 8.597 8.280 -0.492 0.000 0.459 173 A N -0.568 122.263 122.820 0.019 0.000 2.556 173 A HA 0.758 nan 4.320 nan 0.000 0.294 173 A C -2.700 174.904 177.584 0.033 0.000 1.091 173 A CA -1.302 50.758 52.037 0.039 0.000 0.704 173 A CB 3.825 22.768 19.000 -0.095 0.000 1.300 173 A HN 0.883 8.882 8.150 -0.066 0.111 0.406 174 Q N -0.192 119.741 119.800 0.222 0.000 2.304 174 Q HA 0.750 nan 4.340 nan 0.000 0.270 174 Q C -1.841 174.351 176.000 0.320 0.000 1.035 174 Q CA -1.117 54.854 55.803 0.279 0.000 0.781 174 Q CB 4.223 33.209 28.738 0.414 0.000 1.261 174 Q HN 0.420 8.747 8.270 0.272 0.106 0.444 175 V N 6.698 126.784 119.914 0.286 0.000 2.443 175 V HA 0.604 nan 4.120 nan 0.000 0.293 175 V C -1.698 174.549 176.094 0.255 0.000 1.021 175 V CA -1.336 61.139 62.300 0.291 0.000 0.848 175 V CB 1.790 33.808 31.823 0.324 0.000 0.998 175 V HN 0.905 9.142 8.190 0.262 0.110 0.424 176 T N 6.193 120.853 114.554 0.176 0.000 2.929 176 T HA 0.957 nan 4.350 nan 0.000 0.284 176 T C -1.704 172.990 174.700 -0.011 0.000 1.014 176 T CA -2.748 59.360 62.100 0.013 0.000 1.051 176 T CB 2.040 70.822 68.868 -0.142 0.000 1.028 176 T HN 0.076 8.431 8.240 0.192 0.000 0.485 177 F N -0.931 118.796 119.950 -0.372 0.000 2.626 177 F HA 1.007 nan 4.527 nan 0.000 0.311 177 F C -2.646 172.979 175.800 -0.292 0.000 1.088 177 F CA -3.333 54.448 58.000 -0.365 0.000 0.949 177 F CB 2.619 41.253 39.000 -0.610 0.000 1.322 177 F HN 0.896 8.672 8.300 -0.693 0.108 0.461 178 c N 1.170 119.740 118.600 -0.050 0.000 2.340 178 c HA 0.640 nan 4.570 nan 0.000 0.323 178 c C -1.714 172.392 174.090 0.025 0.000 1.260 178 c CA -1.808 54.453 56.329 -0.113 0.000 1.464 178 c CB 0.251 42.679 42.510 -0.136 0.000 2.156 178 c HN 0.600 8.752 8.230 0.044 0.105 0.476 179 S N 6.143 121.857 115.700 0.024 0.000 2.541 179 S HA 0.299 nan 4.470 nan 0.000 0.280 179 S C -2.110 172.506 174.600 0.027 0.000 1.112 179 S CA -0.894 57.365 58.200 0.099 0.000 0.925 179 S CB 2.383 65.801 63.200 0.364 0.000 1.067 179 S HN 0.819 8.996 8.310 -0.076 0.088 0.479 180 N N 5.249 123.922 118.700 -0.045 0.000 2.419 180 N HA 0.378 nan 4.740 nan 0.000 0.277 180 N C 0.707 176.158 175.510 -0.099 0.000 1.006 180 N CA -1.137 51.885 53.050 -0.046 0.000 0.923 180 N CB 1.848 40.315 38.487 -0.035 0.000 1.140 180 N HN 0.610 8.945 8.380 -0.076 0.000 0.488 181 R N 6.777 127.281 120.500 0.005 0.000 2.132 181 R HA -0.423 nan 4.340 nan 0.000 0.233 181 R C 2.029 178.342 176.300 0.021 0.000 1.125 181 R CA 3.086 59.225 56.100 0.065 0.000 0.914 181 R CB -0.586 29.763 30.300 0.080 0.000 0.845 181 R HN -0.005 8.282 8.270 0.028 0.000 0.431 182 E N -2.289 117.918 120.200 0.012 0.000 2.209 182 E HA -0.198 nan 4.350 nan 0.000 0.196 182 E C 1.589 178.179 176.600 -0.016 0.000 0.993 182 E CA 2.339 58.741 56.400 0.003 0.000 0.819 182 E CB -0.403 29.300 29.700 0.005 0.000 0.745 182 E HN -0.099 8.450 8.360 0.011 -0.183 0.477 183 A N -1.644 121.153 122.820 -0.039 0.000 1.855 183 A HA -0.017 nan 4.320 nan 0.000 0.213 183 A C 1.721 179.261 177.584 -0.073 0.000 1.195 183 A CA 2.190 54.197 52.037 -0.050 0.000 0.610 183 A CB 0.328 19.299 19.000 -0.048 0.000 0.837 183 A HN -0.227 8.069 8.150 -0.043 -0.172 0.444 184 S N 0.196 115.804 115.700 -0.154 0.000 3.697 184 S HA 0.026 nan 4.470 nan 0.000 0.207 184 S C -0.652 173.898 174.600 -0.083 0.000 1.459 184 S CA -0.633 57.455 58.200 -0.187 0.000 1.122 184 S CB -1.332 61.627 63.200 -0.402 0.000 1.311 184 S HN 0.270 8.361 8.310 -0.197 0.101 0.487 185 S N 2.714 118.408 115.700 -0.009 0.000 4.120 185 S HA 0.016 nan 4.470 nan 0.000 0.196 185 S C -0.460 174.182 174.600 0.070 0.000 1.447 185 S CA -0.011 58.220 58.200 0.052 0.000 0.939 185 S CB -1.065 62.154 63.200 0.032 0.000 1.496 185 S HN -0.204 8.018 8.310 -0.025 0.073 0.460 186 Q N 2.568 122.436 119.800 0.112 0.000 2.288 186 Q HA 0.236 nan 4.340 nan 0.000 0.256 186 Q C 0.709 176.739 176.000 0.051 0.000 0.835 186 Q CA 0.370 56.215 55.803 0.070 0.000 0.958 186 Q CB 0.779 29.550 28.738 0.054 0.000 1.125 186 Q HN 0.325 8.643 8.270 0.184 0.063 0.513 187 A N -0.441 122.413 122.820 0.056 0.000 2.027 187 A HA 0.446 nan 4.320 nan 0.000 0.196 187 A C -2.716 174.905 177.584 0.063 0.000 1.573 187 A CA -0.077 52.020 52.037 0.100 0.000 1.097 187 A CB -0.178 18.865 19.000 0.071 0.000 1.196 187 A HN 0.136 8.302 8.150 0.026 0.000 0.462 188 P HA 0.489 nan 4.420 nan 0.000 0.296 188 P C -1.839 175.330 177.300 -0.218 0.000 1.310 188 P CA -1.408 61.575 63.100 -0.196 0.000 0.900 188 P CB 1.057 32.703 31.700 -0.091 0.000 1.111 189 F N 3.283 122.887 119.950 -0.577 0.000 2.495 189 F HA 0.254 nan 4.527 nan 0.000 0.365 189 F C -1.969 173.647 175.800 -0.307 0.000 1.090 189 F CA 0.159 57.886 58.000 -0.453 0.000 1.235 189 F CB 1.706 40.214 39.000 -0.820 0.000 1.119 189 F HN 0.472 8.528 8.300 -0.406 0.000 0.562 190 I N 5.820 126.008 120.570 -0.636 0.000 2.569 190 I HA 0.805 nan 4.170 nan 0.000 0.290 190 I C -3.065 172.713 176.117 -0.566 0.000 1.088 190 I CA -1.725 59.353 61.300 -0.369 0.000 1.047 190 I CB 4.155 42.045 38.000 -0.184 0.000 1.237 190 I HN 0.409 7.993 8.210 -1.042 0.000 0.421 191 A N 7.661 130.354 122.820 -0.212 0.000 2.318 191 A HA 0.795 nan 4.320 nan 0.000 0.324 191 A C -2.170 175.351 177.584 -0.105 0.000 1.170 191 A CA -2.091 49.862 52.037 -0.140 0.000 0.810 191 A CB 2.354 21.407 19.000 0.087 0.000 1.198 191 A HN 0.934 9.061 8.150 -0.039 0.000 0.484 192 S N 1.931 117.544 115.700 -0.146 0.000 2.502 192 S HA 0.807 nan 4.470 nan 0.000 0.304 192 S C -1.741 172.718 174.600 -0.235 0.000 1.097 192 S CA -1.213 56.886 58.200 -0.168 0.000 1.045 192 S CB 2.643 65.737 63.200 -0.177 0.000 1.019 192 S HN 0.849 9.065 8.310 -0.158 0.000 0.481 193 L N 4.742 125.809 121.223 -0.260 0.000 2.265 193 L HA 0.589 nan 4.340 nan 0.000 0.288 193 L C -2.190 174.394 176.870 -0.478 0.000 1.058 193 L CA -0.884 53.741 54.840 -0.357 0.000 0.809 193 L CB 1.194 43.087 42.059 -0.278 0.000 1.179 193 L HN 0.832 8.820 8.230 -0.209 0.117 0.429 194 C N 6.210 125.081 119.300 -0.714 0.000 2.848 194 C HA 0.930 nan 4.460 nan 0.000 0.317 194 C C -2.040 172.458 174.990 -0.821 0.000 1.260 194 C CA -1.855 56.649 59.018 -0.857 0.000 1.656 194 C CB 4.080 31.048 27.740 -1.287 0.000 2.174 194 C HN 1.137 8.802 8.230 -0.768 0.105 0.479 195 L N 0.511 121.447 121.223 -0.479 0.000 2.356 195 L HA 0.636 nan 4.340 nan 0.000 0.277 195 L C -2.448 174.438 176.870 0.026 0.000 0.996 195 L CA -0.934 53.785 54.840 -0.202 0.000 0.822 195 L CB 3.459 45.402 42.059 -0.193 0.000 1.256 195 L HN 1.005 8.881 8.230 -0.404 0.112 0.413 196 K N 7.254 127.758 120.400 0.173 0.000 2.292 196 K HA 0.372 nan 4.320 nan 0.000 0.270 196 K C -2.073 174.564 176.600 0.062 0.000 1.062 196 K CA -1.496 54.888 56.287 0.160 0.000 0.916 196 K CB 1.078 33.699 32.500 0.200 0.000 1.166 196 K HN 0.881 9.140 8.250 0.183 0.100 0.458 197 S N 5.799 121.517 115.700 0.031 0.000 2.565 197 S HA 0.447 nan 4.470 nan 0.000 0.290 197 S C -2.163 172.431 174.600 -0.011 0.000 1.150 197 S CA -3.936 54.268 58.200 0.007 0.000 1.058 197 S CB 1.089 64.291 63.200 0.004 0.000 1.032 197 S HN 0.395 8.727 8.310 0.037 0.000 0.510 198 P HA -0.165 nan 4.420 nan 0.000 0.257 198 P C -0.803 176.465 177.300 -0.053 0.000 1.162 198 P CA 1.639 64.721 63.100 -0.030 0.000 0.762 198 P CB -0.098 31.590 31.700 -0.021 0.000 0.753 199 G N 3.309 112.062 108.800 -0.079 0.000 2.187 199 G HA2 -0.398 nan 3.960 nan 0.000 0.261 199 G HA3 -0.398 nan 3.960 nan 0.000 0.261 199 G C -1.112 173.669 174.900 -0.199 0.000 1.000 199 G CA 0.090 45.113 45.100 -0.128 0.000 0.718 199 G HN 0.351 8.599 8.290 -0.070 0.000 0.519 200 R N -1.249 119.148 120.500 -0.171 0.000 2.740 200 R HA 0.249 nan 4.340 nan 0.000 0.282 200 R C 0.336 176.534 176.300 -0.170 0.000 0.969 200 R CA -1.898 54.086 56.100 -0.194 0.000 0.918 200 R CB 1.783 32.050 30.300 -0.056 0.000 1.175 200 R HN -0.430 7.727 8.270 -0.112 0.045 0.464 201 F N 1.367 121.325 119.950 0.014 0.000 2.184 201 F HA -0.280 nan 4.527 nan 0.000 0.301 201 F C 0.041 175.860 175.800 0.031 0.000 1.076 201 F CA 1.945 59.955 58.000 0.017 0.000 1.295 201 F CB 0.199 39.205 39.000 0.010 0.000 1.026 201 F HN 0.435 8.578 8.300 -0.262 0.000 0.494 202 E N -5.808 114.521 120.200 0.215 0.000 7.576 202 E HA -0.279 nan 4.350 nan 0.000 0.451 202 E C -1.652 175.003 176.600 0.092 0.000 0.533 202 E CA 0.038 56.532 56.400 0.158 0.000 1.249 202 E CB 0.381 30.205 29.700 0.207 0.000 0.953 202 E HN -0.334 8.070 8.360 0.170 0.058 0.262 203 R N 0.856 121.360 120.500 0.006 0.000 2.744 203 R HA 0.480 nan 4.340 nan 0.000 0.279 203 R C -1.319 174.888 176.300 -0.155 0.000 0.977 203 R CA -1.743 54.324 56.100 -0.055 0.000 0.906 203 R CB 3.328 33.600 30.300 -0.047 0.000 1.197 203 R HN 0.380 8.646 8.270 -0.007 0.000 0.463 204 I N 0.143 120.630 120.570 -0.139 0.000 2.365 204 I HA 0.374 nan 4.170 nan 0.000 0.291 204 I C -1.014 174.967 176.117 -0.227 0.000 1.004 204 I CA -0.396 60.784 61.300 -0.200 0.000 1.311 204 I CB 0.455 38.364 38.000 -0.152 0.000 1.401 204 I HN 0.316 8.471 8.210 -0.091 0.000 0.491 205 L N 5.351 126.355 121.223 -0.366 0.000 2.130 205 L HA 0.127 nan 4.340 nan 0.000 0.200 205 L C -0.084 176.640 176.870 -0.243 0.000 1.075 205 L CA 1.611 56.129 54.840 -0.536 0.000 0.768 205 L CB 0.750 42.124 42.059 -1.140 0.000 0.933 205 L HN 0.656 8.652 8.230 -0.390 0.000 0.451 206 L N -4.112 116.988 121.223 -0.205 0.000 2.424 206 L HA 0.343 nan 4.340 nan 0.000 0.258 206 L C -1.912 174.912 176.870 -0.076 0.000 0.995 206 L CA -1.288 53.521 54.840 -0.052 0.000 0.821 206 L CB 3.693 45.758 42.059 0.010 0.000 1.383 206 L HN -0.688 7.367 8.230 -0.292 0.000 0.410 207 R N 0.555 121.039 120.500 -0.027 0.000 2.698 207 R HA 0.753 nan 4.340 nan 0.000 0.275 207 R C -1.669 174.636 176.300 0.009 0.000 1.001 207 R CA -1.144 54.935 56.100 -0.034 0.000 0.896 207 R CB 4.129 34.402 30.300 -0.045 0.000 1.218 207 R HN 0.305 8.580 8.270 0.008 0.000 0.462 208 A N 2.558 125.391 122.820 0.022 0.000 2.371 208 A HA 0.473 nan 4.320 nan 0.000 0.311 208 A C -2.447 175.180 177.584 0.071 0.000 1.068 208 A CA -1.397 50.679 52.037 0.065 0.000 0.744 208 A CB 3.682 22.749 19.000 0.111 0.000 1.239 208 A HN 1.063 9.105 8.150 0.000 0.108 0.435 209 A N 2.167 125.028 122.820 0.068 0.000 2.325 209 A HA 0.688 nan 4.320 nan 0.000 0.333 209 A C -1.372 176.283 177.584 0.119 0.000 1.155 209 A CA -1.213 50.868 52.037 0.073 0.000 0.814 209 A CB 1.320 20.331 19.000 0.018 0.000 1.206 209 A HN 0.125 8.315 8.150 0.066 0.000 0.482 210 N N 1.932 120.727 118.700 0.159 0.000 2.229 210 N HA 0.378 nan 4.740 nan 0.000 0.298 210 N C -1.918 173.635 175.510 0.071 0.000 1.114 210 N CA -1.162 51.990 53.050 0.170 0.000 0.776 210 N CB 4.388 43.083 38.487 0.346 0.000 1.501 210 N HN 0.525 9.002 8.380 0.162 0.000 0.474 211 T N 0.488 115.068 114.554 0.043 0.000 2.899 211 T HA 0.331 nan 4.350 nan 0.000 0.284 211 T C 0.721 175.410 174.700 -0.018 0.000 1.004 211 T CA -0.549 61.530 62.100 -0.036 0.000 1.043 211 T CB 0.935 69.808 68.868 0.009 0.000 1.013 211 T HN 0.418 8.697 8.240 0.065 0.000 0.518 212 H N 3.598 122.759 119.070 0.152 0.000 2.329 212 H HA 0.036 nan 4.556 nan 0.000 0.306 212 H C 0.255 175.628 175.328 0.076 0.000 1.062 212 H CA 1.515 57.644 56.048 0.136 0.000 1.364 212 H CB 1.048 30.887 29.762 0.127 0.000 1.409 212 H HN 0.328 8.485 8.280 -0.204 0.000 0.519 213 S N -1.735 114.069 115.700 0.173 0.000 3.877 213 S HA -0.321 nan 4.470 nan 0.000 0.520 213 S C -0.603 174.049 174.600 0.085 0.000 0.778 213 S CA -0.444 57.818 58.200 0.103 0.000 1.362 213 S CB -1.208 62.031 63.200 0.065 0.000 0.850 213 S HN -0.528 7.885 8.310 0.171 0.000 0.695 214 S N 3.092 118.844 115.700 0.088 0.000 3.899 214 S HA -0.276 nan 4.470 nan 0.000 0.465 214 S C 0.228 174.851 174.600 0.039 0.000 0.974 214 S CA 1.695 59.929 58.200 0.057 0.000 1.596 214 S CB 0.127 63.356 63.200 0.049 0.000 0.943 214 S HN 0.400 8.776 8.310 0.110 0.000 0.575 215 A N 5.266 128.105 122.820 0.032 0.000 2.624 215 A HA 0.075 nan 4.320 nan 0.000 0.287 215 A C -0.394 177.204 177.584 0.023 0.000 1.087 215 A CA -0.521 51.532 52.037 0.027 0.000 0.964 215 A CB 0.760 19.770 19.000 0.017 0.000 1.231 215 A HN 0.332 8.498 8.150 0.026 0.000 0.551 216 K N 1.203 121.620 120.400 0.028 0.000 2.508 216 K HA -0.097 nan 4.320 nan 0.000 0.273 216 K C -2.180 174.428 176.600 0.012 0.000 0.964 216 K CA -0.089 56.210 56.287 0.019 0.000 0.948 216 K CB -0.973 31.540 32.500 0.022 0.000 0.917 216 K HN -0.628 7.643 8.250 0.036 0.000 0.512 217 P HA 0.168 nan 4.420 nan 0.000 0.290 217 P C -0.953 176.337 177.300 -0.016 0.000 1.275 217 P CA -0.997 62.099 63.100 -0.007 0.000 0.841 217 P CB 1.024 32.719 31.700 -0.009 0.000 1.042 218 c N 1.777 120.366 118.600 -0.019 0.000 1.738 218 c HA -0.336 nan 4.570 nan 0.000 0.410 218 c C 0.528 174.582 174.090 -0.059 0.000 1.343 218 c CA 0.242 56.552 56.329 -0.032 0.000 2.236 218 c CB -1.935 40.555 42.510 -0.032 0.000 2.786 218 c HN 0.622 8.843 8.230 -0.016 0.000 0.239 219 G N 5.513 114.274 108.800 -0.065 0.000 2.325 219 G HA2 0.152 nan 3.960 nan 0.000 0.298 219 G HA3 0.152 nan 3.960 nan 0.000 0.298 219 G C -2.146 172.617 174.900 -0.228 0.000 1.134 219 G CA -0.573 44.458 45.100 -0.115 0.000 0.876 219 G HN 0.336 8.521 8.290 -0.029 0.088 0.452 220 Q N 5.306 124.958 119.800 -0.248 0.000 2.295 220 Q HA 0.102 nan 4.340 nan 0.000 0.259 220 Q C -0.924 174.799 176.000 -0.462 0.000 0.976 220 Q CA 0.272 55.846 55.803 -0.381 0.000 0.923 220 Q CB 0.540 29.073 28.738 -0.342 0.000 1.185 220 Q HN 0.446 8.608 8.270 -0.180 0.000 0.410 221 Q N 6.617 125.939 119.800 -0.795 0.000 2.397 221 Q HA 0.406 nan 4.340 nan 0.000 0.275 221 Q C -1.814 173.737 176.000 -0.748 0.000 1.090 221 Q CA -1.295 54.029 55.803 -0.799 0.000 0.809 221 Q CB 4.886 33.008 28.738 -1.027 0.000 1.362 221 Q HN 0.900 8.562 8.270 -1.013 0.000 0.431 222 S N 0.667 116.179 115.700 -0.314 0.000 2.648 222 S HA 0.808 nan 4.470 nan 0.000 0.305 222 S C -1.068 173.589 174.600 0.095 0.000 1.094 222 S CA -1.428 56.733 58.200 -0.066 0.000 0.983 222 S CB 2.167 65.402 63.200 0.059 0.000 1.101 222 S HN 0.229 8.401 8.310 -0.229 0.000 0.514 223 I N 2.412 123.110 120.570 0.213 0.000 2.466 223 I HA 0.218 nan 4.170 nan 0.000 0.289 223 I C -1.967 174.305 176.117 0.258 0.000 1.026 223 I CA -0.706 60.742 61.300 0.248 0.000 1.078 223 I CB 3.738 41.919 38.000 0.302 0.000 1.249 223 I HN 0.632 8.866 8.210 0.221 0.109 0.429 224 H N 8.026 127.200 119.070 0.172 0.000 2.511 224 H HA 0.549 nan 4.556 nan 0.000 0.328 224 H C -1.155 174.280 175.328 0.178 0.000 1.044 224 H CA -1.143 55.017 56.048 0.186 0.000 1.212 224 H CB 1.135 30.996 29.762 0.166 0.000 1.428 224 H HN 0.174 8.623 8.280 0.282 0.000 0.483 225 L N 8.223 129.311 121.223 -0.225 0.000 2.329 225 L HA 0.390 nan 4.340 nan 0.000 0.279 225 L C -1.653 175.175 176.870 -0.070 0.000 1.014 225 L CA -0.756 54.048 54.840 -0.059 0.000 0.814 225 L CB 2.460 44.493 42.059 -0.043 0.000 1.257 225 L HN 0.787 8.723 8.230 -0.490 0.000 0.424 226 G N 0.775 109.652 108.800 0.128 0.000 2.733 226 G HA2 0.437 nan 3.960 nan 0.000 0.297 226 G HA3 0.437 nan 3.960 nan 0.000 0.297 226 G C -2.036 172.945 174.900 0.135 0.000 1.452 226 G CA 0.584 45.760 45.100 0.126 0.000 0.940 226 G HN -0.118 8.276 8.290 0.172 0.000 0.547 227 G N -1.531 107.241 108.800 -0.046 0.000 2.550 227 G HA2 0.073 nan 3.960 nan 0.000 0.293 227 G HA3 0.073 nan 3.960 nan 0.000 0.293 227 G C -3.038 171.719 174.900 -0.238 0.000 1.402 227 G CA 0.286 45.359 45.100 -0.045 0.000 0.784 227 G HN 0.121 8.277 8.290 -0.223 0.000 0.482 228 V N 0.353 120.053 119.914 -0.357 0.000 2.407 228 V HA 0.607 nan 4.120 nan 0.000 0.278 228 V C -0.782 174.867 176.094 -0.741 0.000 1.037 228 V CA -0.199 61.935 62.300 -0.277 0.000 0.900 228 V CB 0.315 32.096 31.823 -0.070 0.000 0.983 228 V HN 0.140 8.147 8.190 -0.304 0.000 0.459 229 F N 6.179 126.184 119.950 0.092 0.000 2.599 229 F HA 0.321 nan 4.527 nan 0.000 0.311 229 F C -1.090 174.785 175.800 0.126 0.000 1.076 229 F CA -1.594 56.452 58.000 0.077 0.000 0.937 229 F CB 4.421 43.438 39.000 0.028 0.000 1.282 229 F HN 0.701 9.090 8.300 0.148 0.000 0.460 230 E N 1.557 121.918 120.200 0.269 0.000 2.316 230 E HA 0.401 nan 4.350 nan 0.000 0.275 230 E C -0.920 175.800 176.600 0.201 0.000 1.029 230 E CA 0.068 56.603 56.400 0.224 0.000 0.871 230 E CB 0.602 30.390 29.700 0.148 0.000 1.022 230 E HN 0.186 8.713 8.360 0.280 0.000 0.418 231 L N 5.106 126.464 121.223 0.223 0.000 2.346 231 L HA 0.350 nan 4.340 nan 0.000 0.274 231 L C -1.016 175.917 176.870 0.106 0.000 1.007 231 L CA -1.325 53.571 54.840 0.092 0.000 0.818 231 L CB 2.308 44.301 42.059 -0.110 0.000 1.284 231 L HN 0.919 9.266 8.230 0.368 0.104 0.424 232 Q N 1.546 121.377 119.800 0.051 0.000 2.312 232 Q HA 0.268 nan 4.340 nan 0.000 0.236 232 Q C -1.928 174.096 176.000 0.040 0.000 0.965 232 Q CA -2.689 53.143 55.803 0.048 0.000 0.894 232 Q CB -0.539 28.216 28.738 0.027 0.000 1.225 232 Q HN 0.558 8.840 8.270 0.020 0.000 0.478 233 P HA -0.208 nan 4.420 nan 0.000 0.265 233 P C -0.113 177.196 177.300 0.014 0.000 1.193 233 P CA 0.566 63.688 63.100 0.037 0.000 0.765 233 P CB -0.026 31.695 31.700 0.035 0.000 0.823 234 G N 3.091 111.894 108.800 0.005 0.000 2.205 234 G HA2 -0.502 nan 3.960 nan 0.000 0.261 234 G HA3 -0.502 nan 3.960 nan 0.000 0.261 234 G C -0.883 174.008 174.900 -0.016 0.000 0.980 234 G CA 0.321 45.417 45.100 -0.006 0.000 0.632 234 G HN 0.706 8.909 8.290 0.011 0.093 0.533 235 A N -0.091 122.715 122.820 -0.024 0.000 4.791 235 A HA -0.323 nan 4.320 nan 0.000 0.251 235 A C -1.620 175.943 177.584 -0.035 0.000 2.352 235 A CA 0.265 52.268 52.037 -0.056 0.000 0.715 235 A CB -0.922 18.028 19.000 -0.082 0.000 0.978 235 A HN -0.201 7.750 8.150 -0.014 0.191 0.307 236 S N -0.311 115.387 115.700 -0.005 0.000 2.651 236 S HA 0.784 nan 4.470 nan 0.000 0.291 236 S C -0.628 174.029 174.600 0.094 0.000 1.141 236 S CA -1.523 56.687 58.200 0.017 0.000 1.027 236 S CB 2.594 65.823 63.200 0.049 0.000 1.043 236 S HN 0.299 8.533 8.310 0.025 0.090 0.530 237 V N -5.051 114.925 119.914 0.104 0.000 2.628 237 V HA 1.077 nan 4.120 nan 0.000 0.306 237 V C -1.924 174.446 176.094 0.460 0.000 1.045 237 V CA -2.576 59.812 62.300 0.146 0.000 0.905 237 V CB 1.551 33.385 31.823 0.018 0.000 0.997 237 V HN 0.557 8.771 8.190 0.041 0.000 0.436 238 F N 0.155 120.189 119.950 0.140 0.000 2.692 238 F HA 0.799 nan 4.527 nan 0.000 0.320 238 F C -2.220 173.432 175.800 -0.248 0.000 1.123 238 F CA -2.209 55.828 58.000 0.061 0.000 0.961 238 F CB 2.805 41.858 39.000 0.089 0.000 1.383 238 F HN 0.739 8.850 8.300 -0.316 0.000 0.483 239 V N -1.445 118.420 119.914 -0.082 0.000 2.409 239 V HA 0.386 nan 4.120 nan 0.000 0.291 239 V C -1.531 174.612 176.094 0.082 0.000 1.020 239 V CA -1.502 60.705 62.300 -0.156 0.000 0.848 239 V CB 1.159 32.857 31.823 -0.208 0.000 0.990 239 V HN 0.609 8.909 8.190 0.185 0.000 0.430 240 N N 6.446 125.149 118.700 0.005 0.000 2.499 240 N HA 0.619 nan 4.740 nan 0.000 0.281 240 N C -1.845 173.595 175.510 -0.118 0.000 1.098 240 N CA -0.239 52.810 53.050 -0.001 0.000 0.979 240 N CB 2.404 40.880 38.487 -0.019 0.000 1.121 240 N HN 0.327 8.630 8.380 -0.129 0.000 0.466 241 V N -1.418 118.400 119.914 -0.160 0.000 3.040 241 V HA 0.817 nan 4.120 nan 0.000 0.312 241 V C -0.222 175.647 176.094 -0.374 0.000 1.115 241 V CA -2.517 59.566 62.300 -0.361 0.000 0.998 241 V CB 3.271 34.854 31.823 -0.400 0.000 1.042 241 V HN 0.365 8.383 8.190 -0.105 0.108 0.433 242 T N -2.793 111.409 114.554 -0.587 0.000 2.867 242 T HA -0.096 nan 4.350 nan 0.000 0.268 242 T C 0.814 175.362 174.700 -0.253 0.000 1.057 242 T CA 2.613 64.483 62.100 -0.385 0.000 1.136 242 T CB 0.225 68.868 68.868 -0.375 0.000 0.874 242 T HN 0.421 8.151 8.240 -0.850 0.000 0.466 243 D N 1.312 121.531 120.400 -0.302 0.000 2.749 243 D HA 0.543 nan 4.640 nan 0.000 0.338 243 D C -1.576 174.770 176.300 0.077 0.000 1.236 243 D CA -2.055 51.932 54.000 -0.023 0.000 0.845 243 D CB 0.714 41.625 40.800 0.186 0.000 1.080 243 D HN -0.170 7.769 8.370 -0.673 0.027 0.497 244 P HA -0.153 nan 4.420 nan 0.000 0.218 244 P C 1.168 178.517 177.300 0.083 0.000 1.148 244 P CA 1.968 65.095 63.100 0.044 0.000 0.822 244 P CB -0.009 31.689 31.700 -0.003 0.000 0.784 245 S N -1.809 113.928 115.700 0.062 0.000 2.400 245 S HA -0.290 nan 4.470 nan 0.000 0.232 245 S C 1.106 175.758 174.600 0.087 0.000 1.025 245 S CA 2.441 60.682 58.200 0.067 0.000 0.993 245 S CB -0.871 62.352 63.200 0.038 0.000 0.808 245 S HN 0.165 8.496 8.310 0.035 0.000 0.478 246 Q N -2.090 117.777 119.800 0.111 0.000 2.482 246 Q HA 0.042 nan 4.340 nan 0.000 0.209 246 Q C -0.401 175.674 176.000 0.125 0.000 0.961 246 Q CA -0.222 55.659 55.803 0.130 0.000 0.945 246 Q CB 0.327 29.185 28.738 0.199 0.000 1.012 246 Q HN -0.474 7.726 8.270 0.123 0.144 0.515 247 V N -2.268 117.703 119.914 0.096 0.000 2.583 247 V HA 0.249 nan 4.120 nan 0.000 0.287 247 V C -1.108 174.870 176.094 -0.193 0.000 1.051 247 V CA -2.024 60.263 62.300 -0.021 0.000 1.010 247 V CB 0.434 32.230 31.823 -0.044 0.000 0.988 247 V HN -0.250 7.810 8.190 0.108 0.195 0.478 248 S N 8.178 123.753 115.700 -0.209 0.000 2.405 248 S HA 0.115 nan 4.470 nan 0.000 0.291 248 S C -0.208 174.282 174.600 -0.184 0.000 1.137 248 S CA -0.128 57.948 58.200 -0.206 0.000 1.061 248 S CB 0.201 63.202 63.200 -0.331 0.000 1.001 248 S HN 0.553 8.693 8.310 -0.116 0.101 0.507 249 H N 7.255 126.400 119.070 0.125 0.000 2.820 249 H HA -0.045 nan 4.556 nan 0.000 0.291 249 H C 0.357 175.827 175.328 0.236 0.000 1.412 249 H CA -0.642 55.500 56.048 0.156 0.000 1.176 249 H CB -1.770 28.038 29.762 0.078 0.000 1.467 249 H HN 0.386 8.725 8.280 0.097 0.000 0.517 250 G N -0.838 108.242 108.800 0.467 0.000 2.697 250 G HA2 -0.283 nan 3.960 nan 0.000 0.240 250 G HA3 -0.283 nan 3.960 nan 0.000 0.240 250 G C -0.291 174.794 174.900 0.308 0.000 1.346 250 G CA -0.451 44.886 45.100 0.395 0.000 0.887 250 G HN -0.764 7.716 8.290 0.492 0.105 0.569 251 T N -1.572 113.056 114.554 0.122 0.000 2.919 251 T HA 0.049 nan 4.350 nan 0.000 0.302 251 T C 0.940 175.568 174.700 -0.121 0.000 1.031 251 T CA 0.117 62.256 62.100 0.065 0.000 1.127 251 T CB -0.046 68.886 68.868 0.107 0.000 0.952 251 T HN 0.311 8.621 8.240 0.117 0.000 0.540 252 G N 5.747 114.577 108.800 0.049 0.000 2.205 252 G HA2 -0.326 nan 3.960 nan 0.000 0.261 252 G HA3 -0.326 nan 3.960 nan 0.000 0.261 252 G C -0.184 174.765 174.900 0.081 0.000 0.980 252 G CA 0.686 45.805 45.100 0.032 0.000 0.632 252 G HN 0.545 8.936 8.290 0.169 0.000 0.533 253 F N -0.135 119.928 119.950 0.187 0.000 2.270 253 F HA 0.035 nan 4.527 nan 0.000 0.295 253 F C -0.257 175.659 175.800 0.192 0.000 1.087 253 F CA 0.669 58.760 58.000 0.151 0.000 1.365 253 F CB 0.441 39.495 39.000 0.090 0.000 1.056 253 F HN -0.130 8.237 8.300 0.206 0.056 0.506 254 T N 0.328 115.141 114.554 0.432 0.000 2.881 254 T HA 0.359 nan 4.350 nan 0.000 0.291 254 T C -2.324 172.732 174.700 0.595 0.000 0.990 254 T CA -0.881 61.476 62.100 0.428 0.000 0.976 254 T CB 2.040 71.056 68.868 0.246 0.000 0.970 254 T HN -0.519 7.971 8.240 0.418 0.000 0.438 255 S N 3.874 119.944 115.700 0.616 0.000 2.625 255 S HA 0.982 nan 4.470 nan 0.000 0.271 255 S C -2.574 172.053 174.600 0.045 0.000 1.161 255 S CA -1.132 57.317 58.200 0.416 0.000 0.820 255 S CB 3.276 66.729 63.200 0.422 0.000 1.137 255 S HN 0.701 9.329 8.310 0.530 0.000 0.470 256 F N -0.063 119.517 119.950 -0.616 0.000 2.650 256 F HA 0.728 nan 4.527 nan 0.000 0.310 256 F C -2.328 172.985 175.800 -0.812 0.000 1.112 256 F CA -0.866 56.595 58.000 -0.898 0.000 0.986 256 F CB 3.782 41.705 39.000 -1.795 0.000 1.285 256 F HN 0.386 8.417 8.300 -0.449 0.000 0.440 257 G N 2.736 110.870 108.800 -1.110 0.000 2.427 257 G HA2 0.644 nan 3.960 nan 0.000 0.306 257 G HA3 0.644 nan 3.960 nan 0.000 0.306 257 G C -3.735 170.607 174.900 -0.930 0.000 1.280 257 G CA 0.598 45.092 45.100 -1.010 0.000 0.837 257 G HN 0.665 8.385 8.290 -0.950 0.000 0.482 258 L N -5.588 115.441 121.223 -0.323 0.000 2.775 258 L HA 1.018 nan 4.340 nan 0.000 0.263 258 L C -2.588 174.432 176.870 0.250 0.000 1.017 258 L CA -0.074 54.764 54.840 -0.004 0.000 0.891 258 L CB 3.635 45.625 42.059 -0.115 0.000 1.482 258 L HN 0.289 8.438 8.230 -0.137 0.000 0.410 259 L N -7.324 114.118 121.223 0.365 0.000 2.464 259 L HA 0.665 nan 4.340 nan 0.000 0.266 259 L C -1.623 175.403 176.870 0.261 0.000 0.965 259 L CA -0.921 54.100 54.840 0.301 0.000 0.833 259 L CB 3.292 45.499 42.059 0.247 0.000 1.296 259 L HN 0.819 9.181 8.230 0.406 0.112 0.405 260 K N 2.617 123.062 120.400 0.075 0.000 2.447 260 K HA -0.002 nan 4.320 nan 0.000 0.281 260 K C -0.049 176.439 176.600 -0.186 0.000 1.031 260 K CA 1.048 57.110 56.287 -0.375 0.000 1.019 260 K CB 0.392 32.575 32.500 -0.527 0.000 0.918 260 K HN 0.149 8.471 8.250 0.119 0.000 0.476 261 L N 0.000 121.096 121.223 -0.212 0.000 2.949 261 L HA 0.000 nan 4.340 nan 0.000 0.249 261 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 261 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 261 L HN 0.000 7.908 8.230 -0.372 0.099 0.502