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 1hq8_1_A DATA FIRST_RESID 110 DATA SEQUENCE GYcGPcPNNW IcHRNNcYQF FNEEKTWNQS QAScLSQNSS LLKIYSKEEQ DATA SEQUENCE DFLKLVKSYH WMGLVQIPAN GSWQWEDGSS LSYNQLTLVE IPKGScAVYG DATA SEQUENCE SSFKAYTEDc ANLNTYIcMK RAV 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 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 110 G C 0.000 174.801 174.900 -0.164 0.000 0.946 110 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 111 Y N -1.161 119.138 120.300 -0.001 0.000 2.403 111 Y HA 0.614 5.164 4.550 0.001 0.000 0.323 111 Y C 0.645 176.546 175.900 0.001 0.000 1.226 111 Y CA -0.375 57.725 58.100 0.001 0.000 1.235 111 Y CB 2.066 40.526 38.460 -0.001 0.000 1.248 111 Y HN 0.588 nan 8.280 nan 0.000 0.489 112 c N 1.957 120.645 118.600 0.147 0.000 2.455 112 c HA 0.927 5.497 4.570 -0.000 0.000 0.320 112 c C 0.240 174.388 174.090 0.097 0.000 1.226 112 c CA 0.558 56.942 56.329 0.092 0.000 1.569 112 c CB -0.102 42.447 42.510 0.064 0.000 2.200 112 c HN 1.097 nan 8.230 nan 0.000 0.491 113 G N 5.856 114.695 108.800 0.064 0.000 2.320 113 G HA2 0.239 4.199 3.960 -0.000 0.000 0.274 113 G HA3 0.239 4.199 3.960 -0.000 0.000 0.274 113 G C -3.247 171.658 174.900 0.008 0.000 1.324 113 G CA -0.434 44.690 45.100 0.039 0.000 0.957 113 G HN 0.657 nan 8.290 nan 0.000 0.481 114 P HA 0.635 nan 4.420 nan 0.000 0.277 114 P C -0.606 176.664 177.300 -0.051 0.000 1.240 114 P CA -0.172 62.911 63.100 -0.029 0.000 0.798 114 P CB 1.414 33.085 31.700 -0.049 0.000 0.979 115 c N 1.111 119.672 118.600 -0.064 0.000 3.173 115 c HA 0.478 5.048 4.570 -0.000 0.000 0.310 115 c C -2.341 171.612 174.090 -0.228 0.000 1.306 115 c CA -1.035 55.221 56.329 -0.122 0.000 1.426 115 c CB 1.310 43.827 42.510 0.011 0.000 1.800 115 c HN 0.530 nan 8.230 nan 0.000 0.470 116 P HA 0.110 nan 4.420 nan 0.000 0.268 116 P C -0.551 176.566 177.300 -0.305 0.000 1.208 116 P CA 0.063 62.786 63.100 -0.628 0.000 0.777 116 P CB 0.377 31.189 31.700 -1.480 0.000 0.875 117 N N 2.664 121.291 118.700 -0.121 0.000 2.412 117 N HA -0.058 4.681 4.740 -0.000 0.000 0.258 117 N C 0.217 175.839 175.510 0.187 0.000 1.236 117 N CA 0.660 53.730 53.050 0.033 0.000 0.882 117 N CB -0.348 38.161 38.487 0.036 0.000 1.066 117 N HN 0.298 nan 8.380 nan 0.000 0.465 118 N N 0.311 119.123 118.700 0.186 0.000 2.878 118 N HA -0.195 4.545 4.740 -0.000 0.000 0.247 118 N C -1.266 174.433 175.510 0.314 0.000 1.021 118 N CA 0.712 53.889 53.050 0.211 0.000 0.873 118 N CB -1.422 37.163 38.487 0.163 0.000 1.128 118 N HN 0.487 nan 8.380 nan 0.000 0.571 119 W N 0.819 122.137 121.300 0.029 0.000 2.283 119 W HA 0.563 5.223 4.660 0.000 0.000 0.341 119 W C 0.893 177.458 176.519 0.077 0.000 1.206 119 W CA -0.455 56.914 57.345 0.040 0.000 1.294 119 W CB 0.173 29.657 29.460 0.039 0.000 1.154 119 W HN -0.133 nan 8.180 nan 0.000 0.613 120 I N 2.299 123.047 120.570 0.296 0.000 2.474 120 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 120 I C 0.101 176.422 176.117 0.338 0.000 1.048 120 I CA -0.131 61.325 61.300 0.262 0.000 1.383 120 I CB 0.494 38.657 38.000 0.272 0.000 1.412 120 I HN 0.201 nan 8.210 nan 0.000 0.531 121 c N 7.277 126.025 118.600 0.246 0.000 2.417 121 c HA 0.587 5.156 4.570 -0.000 0.000 0.324 121 c C -0.808 173.443 174.090 0.269 0.000 1.240 121 c CA -0.239 56.242 56.329 0.253 0.000 1.632 121 c CB 0.175 42.783 42.510 0.163 0.000 2.241 121 c HN 0.863 nan 8.230 nan 0.000 0.499 122 H N 4.309 123.504 119.070 0.209 0.000 3.083 122 H HA 0.317 4.874 4.556 0.000 0.000 0.339 122 H C 0.001 175.455 175.328 0.210 0.000 1.020 122 H CA -0.270 55.882 56.048 0.174 0.000 1.360 122 H CB 0.685 30.569 29.762 0.204 0.000 1.811 122 H HN 0.965 nan 8.280 nan 0.000 0.493 123 R N 3.299 123.640 120.500 -0.266 0.000 3.627 123 R HA -0.258 4.082 4.340 -0.000 0.000 0.281 123 R C 0.109 176.402 176.300 -0.011 0.000 1.140 123 R CA 0.838 56.842 56.100 -0.160 0.000 0.761 123 R CB -1.406 28.792 30.300 -0.171 0.000 1.181 123 R HN 0.850 nan 8.270 nan 0.000 0.472 124 N N -1.776 116.937 118.700 0.021 0.000 2.909 124 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 124 N C -0.697 174.829 175.510 0.026 0.000 0.975 124 N CA 1.436 54.503 53.050 0.028 0.000 0.921 124 N CB -0.821 37.667 38.487 0.001 0.000 1.112 124 N HN 0.447 nan 8.380 nan 0.000 0.581 125 N N 0.382 119.124 118.700 0.071 0.000 2.509 125 N HA 0.346 5.086 4.740 -0.000 0.000 0.287 125 N C -0.096 175.387 175.510 -0.045 0.000 1.121 125 N CA 0.056 53.091 53.050 -0.025 0.000 0.977 125 N CB 1.198 39.702 38.487 0.027 0.000 1.167 125 N HN 0.125 nan 8.380 nan 0.000 0.476 126 c N 2.139 120.646 118.600 -0.155 0.000 2.379 126 c HA 0.592 5.162 4.570 -0.000 0.000 0.323 126 c C -0.661 173.433 174.090 0.006 0.000 1.262 126 c CA -0.830 55.550 56.329 0.086 0.000 1.581 126 c CB -0.993 41.635 42.510 0.197 0.000 2.221 126 c HN 0.592 nan 8.230 nan 0.000 0.497 127 Y N 1.073 121.533 120.300 0.267 0.000 2.512 127 Y HA 0.684 5.234 4.550 0.001 0.000 0.348 127 Y C -0.025 175.519 175.900 -0.594 0.000 0.990 127 Y CA -0.661 57.354 58.100 -0.142 0.000 1.033 127 Y CB 1.515 39.847 38.460 -0.213 0.000 1.259 127 Y HN 0.556 nan 8.280 nan 0.000 0.461 128 Q N 1.478 120.683 119.800 -0.992 0.000 2.340 128 Q HA 0.573 4.913 4.340 -0.000 0.000 0.276 128 Q C -2.274 172.995 176.000 -1.218 0.000 1.048 128 Q CA -0.862 54.151 55.803 -1.316 0.000 0.832 128 Q CB 1.455 28.835 28.738 -2.263 0.000 1.373 128 Q HN 0.510 nan 8.270 nan 0.000 0.409 129 F N 3.275 122.769 119.950 -0.759 0.000 2.411 129 F HA 0.567 5.095 4.527 0.000 0.000 0.352 129 F C -0.583 174.774 175.800 -0.738 0.000 1.123 129 F CA -0.531 57.131 58.000 -0.564 0.000 1.044 129 F CB 0.858 39.618 39.000 -0.400 0.000 1.135 129 F HN 0.336 nan 8.300 nan 0.000 0.461 130 F N 2.304 122.025 119.950 -0.382 0.000 2.411 130 F HA 0.293 4.820 4.527 -0.000 0.000 0.352 130 F C 0.889 176.527 175.800 -0.270 0.000 1.123 130 F CA -1.066 56.660 58.000 -0.456 0.000 1.044 130 F CB 1.159 39.566 39.000 -0.989 0.000 1.135 130 F HN 0.438 nan 8.300 nan 0.000 0.461 131 N N -0.008 118.716 118.700 0.040 0.000 2.336 131 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 131 N C 0.063 175.656 175.510 0.138 0.000 1.113 131 N CA 0.016 53.122 53.050 0.093 0.000 0.858 131 N CB -0.017 38.507 38.487 0.061 0.000 0.970 131 N HN 0.587 nan 8.380 nan 0.000 0.471 132 E N 1.332 121.639 120.200 0.179 0.000 2.259 132 E HA 0.030 4.380 4.350 -0.000 0.000 0.281 132 E C -0.756 176.030 176.600 0.311 0.000 1.037 132 E CA -0.203 56.327 56.400 0.216 0.000 0.854 132 E CB 0.598 30.436 29.700 0.231 0.000 1.051 132 E HN 0.336 nan 8.360 nan 0.000 0.409 133 E N 3.912 124.257 120.200 0.242 0.000 2.313 133 E HA 0.222 4.572 4.350 -0.000 0.000 0.276 133 E C -0.573 176.180 176.600 0.256 0.000 1.031 133 E CA 0.112 56.672 56.400 0.267 0.000 0.857 133 E CB 1.255 31.058 29.700 0.172 0.000 1.040 133 E HN 0.309 nan 8.360 nan 0.000 0.408 134 K N 0.634 121.216 120.400 0.302 0.000 2.495 134 K HA 0.276 4.596 4.320 -0.000 0.000 0.268 134 K C -0.358 176.427 176.600 0.309 0.000 1.008 134 K CA -0.811 55.590 56.287 0.190 0.000 0.882 134 K CB 1.768 34.264 32.500 -0.005 0.000 1.443 134 K HN 0.594 nan 8.250 nan 0.000 0.447 135 T N -2.544 112.118 114.554 0.180 0.000 2.701 135 T HA -0.001 4.349 4.350 -0.000 0.000 0.303 135 T C 0.875 175.506 174.700 -0.115 0.000 1.030 135 T CA -0.240 61.988 62.100 0.214 0.000 1.010 135 T CB 0.412 69.338 68.868 0.096 0.000 1.007 135 T HN 0.778 nan 8.240 nan 0.000 0.532 136 W N 1.245 122.129 121.300 -0.695 0.000 2.355 136 W HA -0.093 4.566 4.660 -0.001 0.000 0.309 136 W C 2.200 178.370 176.519 -0.582 0.000 1.206 136 W CA 1.451 58.036 57.345 -1.266 0.000 1.284 136 W CB -0.432 28.187 29.460 -1.402 0.000 1.145 136 W HN 0.653 nan 8.180 nan 0.000 0.502 137 N N 0.154 118.793 118.700 -0.102 0.000 2.084 137 N HA -0.221 4.518 4.740 -0.000 0.000 0.190 137 N C 1.643 176.959 175.510 -0.324 0.000 1.030 137 N CA 2.090 55.057 53.050 -0.138 0.000 0.849 137 N CB -0.783 37.729 38.487 0.042 0.000 1.012 137 N HN 0.481 nan 8.380 nan 0.000 0.423 138 Q N 0.156 119.797 119.800 -0.265 0.000 2.167 138 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 138 Q C 2.068 177.791 176.000 -0.461 0.000 0.970 138 Q CA 1.033 56.676 55.803 -0.267 0.000 0.855 138 Q CB -0.005 28.637 28.738 -0.159 0.000 0.911 138 Q HN 0.264 nan 8.270 nan 0.000 0.438 139 S N 0.915 116.219 115.700 -0.660 0.000 2.368 139 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 139 S C 1.894 176.007 174.600 -0.812 0.000 1.029 139 S CA 1.375 58.948 58.200 -1.045 0.000 0.988 139 S CB -0.181 62.475 63.200 -0.908 0.000 0.838 139 S HN 0.280 nan 8.310 nan 0.000 0.462 140 Q N 1.961 121.253 119.800 -0.846 0.000 2.084 140 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 140 Q C 2.032 177.797 176.000 -0.391 0.000 0.978 140 Q CA 1.868 57.260 55.803 -0.684 0.000 0.844 140 Q CB -0.748 27.404 28.738 -0.976 0.000 0.898 140 Q HN 0.443 nan 8.270 nan 0.000 0.426 141 A N -0.341 122.266 122.820 -0.356 0.000 1.902 141 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 141 A C 2.317 179.788 177.584 -0.188 0.000 1.181 141 A CA 1.957 53.865 52.037 -0.215 0.000 0.623 141 A CB -1.205 17.689 19.000 -0.176 0.000 0.818 141 A HN 0.491 nan 8.150 nan 0.000 0.443 142 S N -1.083 114.460 115.700 -0.260 0.000 2.368 142 S HA -0.196 4.273 4.470 -0.000 0.000 0.225 142 S C 1.999 176.513 174.600 -0.142 0.000 1.030 142 S CA 1.677 59.750 58.200 -0.210 0.000 0.999 142 S CB -0.846 62.172 63.200 -0.304 0.000 0.844 142 S HN 0.657 nan 8.310 nan 0.000 0.459 143 c N 1.191 119.706 118.600 -0.140 0.000 2.432 143 c HA 0.085 4.655 4.570 -0.000 0.000 0.277 143 c C 2.570 176.676 174.090 0.027 0.000 1.249 143 c CA 0.581 56.913 56.329 0.004 0.000 1.725 143 c CB -1.627 40.896 42.510 0.021 0.000 2.028 143 c HN 0.587 nan 8.230 nan 0.000 0.477 144 L N 1.769 122.970 121.223 -0.038 0.000 2.079 144 L HA -0.152 4.187 4.340 -0.000 0.000 0.210 144 L C 2.711 179.572 176.870 -0.014 0.000 1.081 144 L CA 2.012 56.837 54.840 -0.024 0.000 0.752 144 L CB -0.756 41.274 42.059 -0.048 0.000 0.896 144 L HN 0.506 nan 8.230 nan 0.000 0.433 145 S N -0.937 114.750 115.700 -0.022 0.000 2.500 145 S HA -0.192 4.278 4.470 -0.000 0.000 0.239 145 S C 1.437 176.045 174.600 0.013 0.000 0.989 145 S CA 0.751 58.945 58.200 -0.010 0.000 0.951 145 S CB -0.202 62.989 63.200 -0.016 0.000 0.759 145 S HN 0.564 nan 8.310 nan 0.000 0.523 146 Q N 0.504 120.328 119.800 0.040 0.000 2.175 146 Q HA 0.359 4.699 4.340 -0.000 0.000 0.225 146 Q C -0.518 175.470 176.000 -0.020 0.000 0.837 146 Q CA -0.392 55.443 55.803 0.054 0.000 1.032 146 Q CB 0.036 28.909 28.738 0.225 0.000 1.137 146 Q HN 0.573 nan 8.270 nan 0.000 0.483 147 N N 0.765 119.454 118.700 -0.019 0.000 2.740 147 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 147 N C -1.176 174.318 175.510 -0.027 0.000 1.062 147 N CA 0.982 54.007 53.050 -0.043 0.000 0.704 147 N CB -0.647 37.787 38.487 -0.088 0.000 0.968 147 N HN 0.515 nan 8.380 nan 0.000 0.547 148 S N -3.180 112.548 115.700 0.046 0.000 2.819 148 S HA 0.833 5.303 4.470 -0.000 0.000 0.299 148 S C -0.516 174.137 174.600 0.088 0.000 1.192 148 S CA -0.432 57.830 58.200 0.103 0.000 0.847 148 S CB 2.404 65.787 63.200 0.305 0.000 1.224 148 S HN 0.122 nan 8.310 nan 0.000 0.537 149 S N -0.749 115.013 115.700 0.103 0.000 2.627 149 S HA 0.648 5.118 4.470 -0.000 0.000 0.283 149 S C -0.952 173.711 174.600 0.105 0.000 1.127 149 S CA -0.885 57.361 58.200 0.076 0.000 0.863 149 S CB 0.866 64.114 63.200 0.079 0.000 1.121 149 S HN 0.698 nan 8.310 nan 0.000 0.479 150 L N 2.651 123.928 121.223 0.089 0.000 2.483 150 L HA 0.184 4.524 4.340 -0.000 0.000 0.276 150 L C 0.332 177.332 176.870 0.217 0.000 1.213 150 L CA -0.435 54.494 54.840 0.149 0.000 0.843 150 L CB 0.125 42.255 42.059 0.118 0.000 1.107 150 L HN 0.653 nan 8.230 nan 0.000 0.487 151 L N 3.995 125.353 121.223 0.225 0.000 2.653 151 L HA -0.097 4.243 4.340 -0.000 0.000 0.288 151 L C 0.040 177.051 176.870 0.235 0.000 1.243 151 L CA 1.154 56.113 54.840 0.198 0.000 0.906 151 L CB -0.120 42.032 42.059 0.155 0.000 1.154 151 L HN 0.551 nan 8.230 nan 0.000 0.498 152 K N 5.868 126.285 120.400 0.029 0.000 2.397 152 K HA 0.444 4.764 4.320 -0.000 0.000 0.253 152 K C -1.371 174.978 176.600 -0.417 0.000 0.932 152 K CA -0.855 55.168 56.287 -0.440 0.000 0.795 152 K CB 1.133 33.326 32.500 -0.513 0.000 1.159 152 K HN 0.572 nan 8.250 nan 0.000 0.424 153 I N 7.065 127.255 120.570 -0.633 0.000 2.307 153 I HA 0.100 4.270 4.170 -0.000 0.000 0.287 153 I C 0.253 176.180 176.117 -0.317 0.000 1.054 153 I CA -0.390 60.774 61.300 -0.226 0.000 1.218 153 I CB -0.152 37.928 38.000 0.132 0.000 1.398 153 I HN 0.732 nan 8.210 nan 0.000 0.475 154 Y N 3.510 123.659 120.300 -0.251 0.000 2.497 154 Y HA 0.376 4.927 4.550 0.001 0.000 0.265 154 Y C 0.737 176.593 175.900 -0.074 0.000 1.111 154 Y CA -0.409 57.572 58.100 -0.198 0.000 1.288 154 Y CB 0.373 38.722 38.460 -0.184 0.000 1.082 154 Y HN 0.433 nan 8.280 nan 0.000 0.536 155 S N 0.295 115.567 115.700 -0.713 0.000 2.599 155 S HA 0.271 4.741 4.470 -0.000 0.000 0.269 155 S C -0.102 174.224 174.600 -0.457 0.000 1.135 155 S CA -0.918 56.994 58.200 -0.480 0.000 1.027 155 S CB 0.929 63.885 63.200 -0.407 0.000 1.129 155 S HN 0.331 nan 8.310 nan 0.000 0.458 156 K N 2.645 122.781 120.400 -0.441 0.000 2.097 156 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 156 K C 1.756 178.138 176.600 -0.363 0.000 1.049 156 K CA 1.484 57.333 56.287 -0.731 0.000 0.933 156 K CB -0.029 31.881 32.500 -0.985 0.000 0.717 156 K HN 0.783 nan 8.250 nan 0.000 0.442 157 E N 1.444 121.518 120.200 -0.211 0.000 2.051 157 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 157 E C 1.325 177.936 176.600 0.017 0.000 0.991 157 E CA 1.215 57.574 56.400 -0.067 0.000 0.799 157 E CB 0.205 29.882 29.700 -0.039 0.000 0.748 157 E HN 0.287 nan 8.360 nan 0.000 0.449 158 E N -0.492 119.701 120.200 -0.013 0.000 2.481 158 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 158 E C 0.673 177.409 176.600 0.226 0.000 1.047 158 E CA 0.255 56.720 56.400 0.108 0.000 0.867 158 E CB 0.353 30.118 29.700 0.108 0.000 0.858 158 E HN 0.307 nan 8.360 nan 0.000 0.513 159 Q N -0.087 119.770 119.800 0.094 0.000 2.115 159 Q HA 0.027 4.367 4.340 -0.000 0.000 0.249 159 Q C 0.204 176.283 176.000 0.131 0.000 0.830 159 Q CA -0.146 55.728 55.803 0.119 0.000 1.104 159 Q CB 0.729 29.453 28.738 -0.023 0.000 1.207 159 Q HN 0.092 nan 8.270 nan 0.000 0.464 160 D N 1.024 121.567 120.400 0.239 0.000 2.157 160 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 160 D C 1.435 177.803 176.300 0.114 0.000 1.004 160 D CA 1.795 55.973 54.000 0.297 0.000 0.854 160 D CB -0.006 40.922 40.800 0.213 0.000 0.936 160 D HN 0.475 nan 8.370 nan 0.000 0.446 161 F N -0.179 119.730 119.950 -0.068 0.000 2.307 161 F HA -0.023 4.503 4.527 -0.002 0.000 0.301 161 F C 1.660 177.343 175.800 -0.194 0.000 1.076 161 F CA 0.540 58.449 58.000 -0.153 0.000 1.383 161 F CB -0.655 38.198 39.000 -0.245 0.000 1.055 161 F HN -0.014 nan 8.300 nan 0.000 0.526 162 L N 1.690 122.253 121.223 -1.100 0.000 2.456 162 L HA -0.153 4.186 4.340 -0.000 0.000 0.224 162 L C 2.642 179.139 176.870 -0.622 0.000 1.148 162 L CA 1.341 55.613 54.840 -0.947 0.000 0.825 162 L CB -0.766 40.718 42.059 -0.958 0.000 0.937 162 L HN 0.370 nan 8.230 nan 0.000 0.450 163 K N 0.671 120.664 120.400 -0.678 0.000 2.283 163 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 163 K C 1.639 178.080 176.600 -0.265 0.000 1.048 163 K CA 1.179 57.116 56.287 -0.583 0.000 0.948 163 K CB -0.167 32.128 32.500 -0.341 0.000 0.742 163 K HN 0.358 nan 8.250 nan 0.000 0.458 164 L N 1.927 123.032 121.223 -0.196 0.000 2.591 164 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 164 L C 0.204 177.005 176.870 -0.115 0.000 1.133 164 L CA -0.410 54.358 54.840 -0.120 0.000 0.880 164 L CB 0.486 42.505 42.059 -0.066 0.000 1.033 164 L HN -0.070 nan 8.230 nan 0.000 0.450 165 V N 2.321 122.171 119.914 -0.108 0.000 2.439 165 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 165 V C 0.668 176.744 176.094 -0.030 0.000 1.040 165 V CA -0.364 61.900 62.300 -0.060 0.000 1.002 165 V CB 0.486 32.321 31.823 0.020 0.000 1.000 165 V HN 0.333 nan 8.190 nan 0.000 0.477 166 K N 4.040 124.407 120.400 -0.055 0.000 2.155 166 K HA 0.634 4.954 4.320 -0.000 0.000 0.237 166 K C 0.494 177.055 176.600 -0.066 0.000 1.040 166 K CA 0.218 56.446 56.287 -0.099 0.000 0.912 166 K CB 0.901 33.342 32.500 -0.098 0.000 1.137 166 K HN 0.633 nan 8.250 nan 0.000 0.498 167 S N -1.450 114.099 115.700 -0.251 0.000 3.569 167 S HA -0.222 4.248 4.470 -0.000 0.000 0.635 167 S C -1.332 172.834 174.600 -0.723 0.000 2.396 167 S CA 0.459 58.457 58.200 -0.337 0.000 2.612 167 S CB -1.049 62.048 63.200 -0.172 0.000 0.331 167 S HN 0.596 nan 8.310 nan 0.000 1.764 168 Y N 1.485 121.475 120.300 -0.516 0.000 2.425 168 Y HA 0.701 5.252 4.550 0.000 0.000 0.344 168 Y C 0.452 175.926 175.900 -0.711 0.000 0.969 168 Y CA -0.583 57.255 58.100 -0.438 0.000 1.052 168 Y CB 1.916 40.201 38.460 -0.292 0.000 1.215 168 Y HN 0.600 nan 8.280 nan 0.000 0.451 169 H N 0.270 119.476 119.070 0.227 0.000 2.894 169 H HA 0.144 4.699 4.556 -0.001 0.000 0.367 169 H C -1.253 174.295 175.328 0.367 0.000 1.144 169 H CA -1.614 54.583 56.048 0.249 0.000 1.180 169 H CB 1.405 31.351 29.762 0.306 0.000 1.758 169 H HN 0.760 nan 8.280 nan 0.000 0.541 170 W N 3.814 125.391 121.300 0.462 0.000 2.193 170 W HA 0.163 4.823 4.660 0.001 0.000 0.338 170 W C 0.847 177.623 176.519 0.428 0.000 1.310 170 W CA -0.171 57.432 57.345 0.430 0.000 1.243 170 W CB 0.558 30.207 29.460 0.316 0.000 1.165 170 W HN 0.479 nan 8.180 nan 0.000 0.566 171 M N 1.226 121.303 119.600 0.795 0.000 2.719 171 M HA 0.683 5.163 4.480 -0.000 0.000 0.291 171 M C 0.542 177.259 176.300 0.696 0.000 1.264 171 M CA -0.867 54.809 55.300 0.627 0.000 0.811 171 M CB 1.452 34.418 32.600 0.609 0.000 1.756 171 M HN 0.437 nan 8.290 nan 0.000 0.464 172 G N 1.370 110.569 108.800 0.664 0.000 3.414 172 G HA2 0.407 4.367 3.960 -0.000 0.000 0.258 172 G HA3 0.407 4.367 3.960 -0.000 0.000 0.258 172 G C -0.832 174.482 174.900 0.690 0.000 1.348 172 G CA -0.060 45.466 45.100 0.711 0.000 1.319 172 G HN 0.435 nan 8.290 nan 0.000 0.555 173 L N 1.660 123.163 121.223 0.466 0.000 2.305 173 L HA 0.725 5.064 4.340 -0.000 0.000 0.284 173 L C -0.127 176.821 176.870 0.129 0.000 1.013 173 L CA -1.034 53.832 54.840 0.043 0.000 0.819 173 L CB 1.813 43.709 42.059 -0.273 0.000 1.227 173 L HN 0.052 nan 8.230 nan 0.000 0.417 174 V N 1.739 121.675 119.914 0.037 0.000 3.160 174 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 174 V C -0.838 175.019 176.094 -0.396 0.000 1.181 174 V CA -0.885 61.298 62.300 -0.195 0.000 1.047 174 V CB 1.743 33.246 31.823 -0.533 0.000 1.068 174 V HN 0.819 nan 8.190 nan 0.000 0.441 175 Q N 0.982 120.263 119.800 -0.864 0.000 2.271 175 Q HA 0.743 5.083 4.340 -0.000 0.000 0.258 175 Q C -0.333 175.287 176.000 -0.634 0.000 0.936 175 Q CA -0.485 54.589 55.803 -1.215 0.000 0.909 175 Q CB 1.670 29.441 28.738 -1.611 0.000 1.253 175 Q HN 1.258 nan 8.270 nan 0.000 0.440 176 I N 3.743 124.016 120.570 -0.496 0.000 2.496 176 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 176 I C -1.888 174.070 176.117 -0.265 0.000 1.080 176 I CA -1.695 59.427 61.300 -0.297 0.000 1.404 176 I CB -0.192 37.683 38.000 -0.209 0.000 1.403 176 I HN 0.763 nan 8.210 nan 0.000 0.539 177 P HA -0.203 nan 4.420 nan 0.000 0.215 177 P C 1.735 178.958 177.300 -0.129 0.000 1.163 177 P CA 2.710 65.715 63.100 -0.158 0.000 0.894 177 P CB 0.262 31.890 31.700 -0.120 0.000 0.791 178 A N 0.644 123.399 122.820 -0.108 0.000 1.935 178 A HA -0.173 4.147 4.320 -0.000 0.000 0.211 178 A C 1.951 179.482 177.584 -0.088 0.000 1.388 178 A CA 1.825 53.813 52.037 -0.083 0.000 0.600 178 A CB -1.792 17.170 19.000 -0.063 0.000 1.011 178 A HN 0.282 nan 8.150 nan 0.000 0.481 179 N N -0.400 118.252 118.700 -0.081 0.000 2.334 179 N HA 0.117 4.857 4.740 -0.000 0.000 0.187 179 N C 1.081 176.529 175.510 -0.102 0.000 1.016 179 N CA 1.760 54.767 53.050 -0.072 0.000 0.879 179 N CB -0.814 37.640 38.487 -0.055 0.000 0.965 179 N HN 1.422 nan 8.380 nan 0.000 0.438 180 G N -0.668 108.033 108.800 -0.166 0.000 2.176 180 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 180 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 180 G C -0.093 174.625 174.900 -0.303 0.000 1.024 180 G CA 0.518 45.466 45.100 -0.253 0.000 0.755 180 G HN 0.979 nan 8.290 nan 0.000 0.507 181 S N -0.673 114.886 115.700 -0.235 0.000 2.513 181 S HA 0.588 5.058 4.470 -0.000 0.000 0.276 181 S C 0.057 174.509 174.600 -0.248 0.000 1.254 181 S CA -0.798 57.312 58.200 -0.150 0.000 1.053 181 S CB 0.977 64.148 63.200 -0.048 0.000 0.958 181 S HN 0.395 nan 8.310 nan 0.000 0.491 182 W N 2.586 123.828 121.300 -0.097 0.000 2.266 182 W HA 0.409 5.070 4.660 0.002 0.000 0.317 182 W C 0.781 177.192 176.519 -0.180 0.000 1.310 182 W CA -0.121 57.128 57.345 -0.160 0.000 1.207 182 W CB 0.545 29.889 29.460 -0.193 0.000 1.199 182 W HN 0.797 nan 8.180 nan 0.000 0.544 183 Q N 1.850 121.637 119.800 -0.022 0.000 2.511 183 Q HA 0.480 4.820 4.340 -0.000 0.000 0.289 183 Q C -1.154 174.784 176.000 -0.103 0.000 1.021 183 Q CA -1.124 54.643 55.803 -0.059 0.000 0.785 183 Q CB 1.409 30.163 28.738 0.026 0.000 1.472 183 Q HN 0.515 nan 8.270 nan 0.000 0.411 184 W N 0.605 122.003 121.300 0.163 0.000 2.089 184 W HA 0.254 4.913 4.660 -0.001 0.000 0.362 184 W C 1.549 178.163 176.519 0.159 0.000 1.362 184 W CA -0.303 57.150 57.345 0.180 0.000 1.460 184 W CB 0.425 29.987 29.460 0.169 0.000 1.204 184 W HN 0.680 nan 8.180 nan 0.000 0.657 185 E N 0.835 121.322 120.200 0.479 0.000 2.208 185 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 185 E C 1.299 178.039 176.600 0.234 0.000 0.988 185 E CA 1.170 57.765 56.400 0.326 0.000 0.828 185 E CB -0.411 29.486 29.700 0.329 0.000 0.763 185 E HN 0.509 nan 8.360 nan 0.000 0.478 186 D N -0.955 119.589 120.400 0.241 0.000 2.324 186 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 186 D C 1.297 177.685 176.300 0.148 0.000 1.095 186 D CA 0.749 54.841 54.000 0.154 0.000 0.871 186 D CB -0.127 40.739 40.800 0.109 0.000 0.906 186 D HN 0.163 nan 8.370 nan 0.000 0.522 187 G N 0.230 109.135 108.800 0.175 0.000 2.304 187 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 187 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 187 G C 0.560 175.559 174.900 0.165 0.000 1.014 187 G CA 0.523 45.706 45.100 0.138 0.000 0.619 187 G HN 0.886 nan 8.290 nan 0.000 0.525 188 S N 0.051 115.883 115.700 0.220 0.000 2.573 188 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 188 S C 0.455 175.248 174.600 0.322 0.000 1.346 188 S CA 0.744 59.094 58.200 0.251 0.000 1.034 188 S CB 1.781 65.136 63.200 0.258 0.000 0.879 188 S HN 1.421 nan 8.310 nan 0.000 0.528 189 S N 0.678 116.537 115.700 0.265 0.000 2.616 189 S HA 0.426 4.896 4.470 -0.000 0.000 0.277 189 S C -0.275 174.500 174.600 0.293 0.000 1.234 189 S CA -0.923 57.408 58.200 0.218 0.000 1.028 189 S CB 0.354 63.647 63.200 0.154 0.000 0.988 189 S HN 0.756 nan 8.310 nan 0.000 0.522 190 L N 4.289 125.599 121.223 0.145 0.000 2.455 190 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 190 L C -0.074 176.952 176.870 0.259 0.000 1.174 190 L CA 0.917 55.850 54.840 0.155 0.000 0.869 190 L CB 0.517 42.539 42.059 -0.063 0.000 1.130 190 L HN 0.604 nan 8.230 nan 0.000 0.474 191 S N 3.911 119.812 115.700 0.334 0.000 2.593 191 S HA 0.321 4.791 4.470 -0.000 0.000 0.297 191 S C 0.532 175.325 174.600 0.322 0.000 1.112 191 S CA -0.420 57.969 58.200 0.314 0.000 1.043 191 S CB 1.000 64.353 63.200 0.255 0.000 1.054 191 S HN 0.590 nan 8.310 nan 0.000 0.516 192 Y N 2.677 123.019 120.300 0.071 0.000 2.165 192 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 192 Y C 2.477 178.396 175.900 0.032 0.000 1.155 192 Y CA 1.485 59.610 58.100 0.041 0.000 1.164 192 Y CB -0.448 38.029 38.460 0.028 0.000 0.978 192 Y HN 0.701 nan 8.280 nan 0.000 0.513 193 N N 0.444 119.263 118.700 0.199 0.000 2.521 193 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 193 N C 1.011 176.537 175.510 0.027 0.000 1.146 193 N CA 0.704 53.804 53.050 0.083 0.000 0.893 193 N CB -0.334 38.184 38.487 0.052 0.000 0.975 193 N HN 0.517 nan 8.380 nan 0.000 0.451 194 Q N -0.343 119.514 119.800 0.094 0.000 2.165 194 Q HA 0.186 4.526 4.340 -0.000 0.000 0.197 194 Q C 0.142 176.198 176.000 0.094 0.000 0.952 194 Q CA 0.732 56.591 55.803 0.093 0.000 0.848 194 Q CB 0.143 29.048 28.738 0.279 0.000 0.931 194 Q HN 0.474 nan 8.270 nan 0.000 0.470 195 L N -4.993 116.305 121.223 0.125 0.000 3.079 195 L HA 0.467 4.806 4.340 -0.000 0.000 0.278 195 L C -1.170 175.714 176.870 0.025 0.000 1.026 195 L CA -0.859 54.064 54.840 0.138 0.000 0.963 195 L CB 1.446 43.670 42.059 0.275 0.000 1.526 195 L HN -0.356 nan 8.230 nan 0.000 0.397 196 T N 2.380 116.924 114.554 -0.018 0.000 2.801 196 T HA 0.647 4.996 4.350 -0.000 0.000 0.306 196 T C -0.635 173.935 174.700 -0.215 0.000 1.020 196 T CA 0.001 62.031 62.100 -0.117 0.000 0.948 196 T CB 0.630 69.440 68.868 -0.097 0.000 0.962 196 T HN 0.686 nan 8.240 nan 0.000 0.465 197 L N 5.667 126.727 121.223 -0.272 0.000 2.276 197 L HA 0.517 4.857 4.340 -0.000 0.000 0.286 197 L C -0.527 176.121 176.870 -0.370 0.000 1.061 197 L CA -0.243 54.368 54.840 -0.382 0.000 0.807 197 L CB 0.829 42.590 42.059 -0.497 0.000 1.177 197 L HN 0.376 nan 8.230 nan 0.000 0.429 198 V N 5.507 125.177 119.914 -0.406 0.000 2.320 198 V HA 0.236 4.356 4.120 -0.000 0.000 0.265 198 V C 0.162 176.150 176.094 -0.177 0.000 1.048 198 V CA -0.538 61.612 62.300 -0.250 0.000 0.865 198 V CB 0.515 32.219 31.823 -0.197 0.000 1.043 198 V HN 0.729 nan 8.190 nan 0.000 0.474 199 E N 5.002 125.107 120.200 -0.158 0.000 1.814 199 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 199 E C -0.601 176.002 176.600 0.006 0.000 1.179 199 E CA -0.256 56.089 56.400 -0.093 0.000 0.972 199 E CB 0.348 30.015 29.700 -0.055 0.000 1.077 199 E HN 0.555 nan 8.360 nan 0.000 0.417 200 I N 4.160 124.750 120.570 0.033 0.000 2.396 200 I HA 0.097 4.266 4.170 -0.000 0.000 0.289 200 I C -2.037 174.119 176.117 0.065 0.000 1.056 200 I CA -2.095 59.235 61.300 0.049 0.000 1.365 200 I CB 0.080 38.112 38.000 0.054 0.000 1.407 200 I HN 0.180 nan 8.210 nan 0.000 0.509 201 P HA -0.165 nan 4.420 nan 0.000 0.261 201 P C 0.164 177.501 177.300 0.061 0.000 1.140 201 P CA 0.646 63.779 63.100 0.054 0.000 0.757 201 P CB 0.228 31.949 31.700 0.034 0.000 0.735 202 K N -0.398 120.041 120.400 0.066 0.000 3.300 202 K HA -0.147 4.173 4.320 -0.000 0.000 0.378 202 K C 1.020 177.665 176.600 0.075 0.000 0.579 202 K CA 1.663 57.984 56.287 0.055 0.000 1.666 202 K CB -2.383 30.141 32.500 0.039 0.000 1.092 202 K HN 0.677 nan 8.250 nan 0.000 0.451 203 G N 1.048 109.919 108.800 0.117 0.000 2.380 203 G HA2 0.260 4.220 3.960 -0.000 0.000 0.242 203 G HA3 0.260 4.220 3.960 -0.000 0.000 0.242 203 G C 0.559 175.582 174.900 0.204 0.000 1.298 203 G CA 0.374 45.569 45.100 0.159 0.000 0.878 203 G HN 0.192 nan 8.290 nan 0.000 0.542 204 S N 0.028 115.788 115.700 0.099 0.000 2.539 204 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 204 S C 0.324 174.885 174.600 -0.064 0.000 0.987 204 S CA -0.296 57.865 58.200 -0.065 0.000 0.929 204 S CB 0.092 63.161 63.200 -0.218 0.000 0.832 204 S HN 0.618 nan 8.310 nan 0.000 0.492 205 c N 1.349 120.021 118.600 0.121 0.000 2.848 205 c HA 0.941 5.511 4.570 -0.000 0.000 0.317 205 c C 0.021 174.361 174.090 0.416 0.000 1.260 205 c CA -0.942 55.396 56.329 0.016 0.000 1.656 205 c CB 1.394 43.637 42.510 -0.446 0.000 2.174 205 c HN 0.440 nan 8.230 nan 0.000 0.479 206 A N 0.772 123.867 122.820 0.458 0.000 2.414 206 A HA 0.837 5.157 4.320 -0.000 0.000 0.306 206 A C -0.683 177.283 177.584 0.637 0.000 1.054 206 A CA -0.371 51.915 52.037 0.415 0.000 0.724 206 A CB 1.068 20.119 19.000 0.085 0.000 1.267 206 A HN 1.499 nan 8.150 nan 0.000 0.418 207 V N -0.120 120.060 119.914 0.443 0.000 2.532 207 V HA 0.662 4.781 4.120 -0.000 0.000 0.295 207 V C -0.374 175.971 176.094 0.418 0.000 1.041 207 V CA -0.888 61.653 62.300 0.402 0.000 0.926 207 V CB 1.045 32.938 31.823 0.116 0.000 0.992 207 V HN 0.864 nan 8.190 nan 0.000 0.457 208 Y N 3.172 123.672 120.300 0.334 0.000 2.319 208 Y HA 0.638 5.188 4.550 -0.001 0.000 0.328 208 Y C 0.935 176.955 175.900 0.202 0.000 1.133 208 Y CA 0.014 58.266 58.100 0.253 0.000 1.265 208 Y CB 1.553 40.166 38.460 0.254 0.000 1.218 208 Y HN 0.922 nan 8.280 nan 0.000 0.508 209 G N 3.352 111.840 108.800 -0.520 0.000 4.432 209 G HA2 0.384 4.343 3.960 -0.000 0.000 0.294 209 G HA3 0.384 4.343 3.960 -0.000 0.000 0.294 209 G C -0.459 174.015 174.900 -0.710 0.000 1.141 209 G CA 0.249 45.040 45.100 -0.516 0.000 0.895 209 G HN 0.995 nan 8.290 nan 0.000 0.548 210 S N -0.716 114.303 115.700 -1.135 0.000 3.832 210 S HA -0.164 4.306 4.470 -0.000 0.000 0.719 210 S C 1.182 175.456 174.600 -0.542 0.000 1.382 210 S CA 0.836 58.624 58.200 -0.687 0.000 1.406 210 S CB -1.127 61.844 63.200 -0.381 0.000 0.425 210 S HN 1.788 nan 8.310 nan 0.000 0.834 211 S N 0.325 115.822 115.700 -0.338 0.000 3.477 211 S HA -0.255 4.215 4.470 -0.000 0.000 0.357 211 S C 0.564 175.134 174.600 -0.051 0.000 1.083 211 S CA 1.494 59.577 58.200 -0.194 0.000 1.042 211 S CB -2.325 60.817 63.200 -0.097 0.000 0.911 211 S HN 1.762 nan 8.310 nan 0.000 0.490 212 F N -1.364 118.622 119.950 0.061 0.000 3.074 212 F HA -0.260 4.265 4.527 -0.003 0.000 0.287 212 F C 0.573 176.375 175.800 0.003 0.000 0.932 212 F CA 1.005 59.101 58.000 0.159 0.000 0.995 212 F CB -1.105 37.953 39.000 0.097 0.000 0.966 212 F HN 0.285 nan 8.300 nan 0.000 0.721 213 K N 0.383 120.736 120.400 -0.079 0.000 2.375 213 K HA 0.916 5.236 4.320 -0.000 0.000 0.249 213 K C -0.329 176.065 176.600 -0.343 0.000 0.942 213 K CA -0.504 55.648 56.287 -0.224 0.000 0.806 213 K CB 2.500 34.832 32.500 -0.280 0.000 1.227 213 K HN 0.094 nan 8.250 nan 0.000 0.430 214 A N 2.038 124.603 122.820 -0.425 0.000 2.413 214 A HA 0.757 5.077 4.320 -0.000 0.000 0.307 214 A C -1.797 175.406 177.584 -0.635 0.000 1.087 214 A CA -0.645 51.204 52.037 -0.313 0.000 0.750 214 A CB 0.826 19.777 19.000 -0.081 0.000 1.296 214 A HN 0.636 nan 8.150 nan 0.000 0.423 215 Y N 0.213 120.505 120.300 -0.013 0.000 2.391 215 Y HA 0.485 5.034 4.550 -0.002 0.000 0.341 215 Y C 0.932 176.809 175.900 -0.039 0.000 0.965 215 Y CA -0.451 57.621 58.100 -0.047 0.000 1.067 215 Y CB 2.148 40.597 38.460 -0.018 0.000 1.199 215 Y HN 0.761 nan 8.280 nan 0.000 0.450 216 T N -0.225 114.351 114.554 0.036 0.000 2.918 216 T HA 0.555 4.905 4.350 -0.000 0.000 0.302 216 T C -0.331 174.472 174.700 0.170 0.000 1.045 216 T CA -0.496 61.654 62.100 0.084 0.000 1.114 216 T CB 1.377 70.281 68.868 0.061 0.000 0.965 216 T HN 0.735 nan 8.240 nan 0.000 0.540 217 E N 0.129 120.486 120.200 0.261 0.000 2.449 217 E HA 0.260 4.610 4.350 -0.000 0.000 0.278 217 E C -1.504 175.283 176.600 0.310 0.000 0.992 217 E CA -0.958 55.587 56.400 0.242 0.000 0.807 217 E CB 1.808 31.628 29.700 0.200 0.000 1.350 217 E HN 0.783 nan 8.360 nan 0.000 0.462 218 D N 0.366 120.916 120.400 0.249 0.000 2.390 218 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 218 D C 0.637 177.143 176.300 0.343 0.000 1.144 218 D CA -0.091 54.037 54.000 0.213 0.000 0.880 218 D CB 0.799 41.687 40.800 0.146 0.000 1.182 218 D HN 0.412 nan 8.370 nan 0.000 0.451 219 c N 3.535 122.242 118.600 0.179 0.000 2.409 219 c HA -0.023 4.547 4.570 -0.000 0.000 0.284 219 c C 2.360 176.562 174.090 0.187 0.000 1.354 219 c CA 0.883 57.251 56.329 0.065 0.000 1.787 219 c CB -1.425 41.014 42.510 -0.118 0.000 1.900 219 c HN 0.752 nan 8.230 nan 0.000 0.520 220 A N 0.708 123.647 122.820 0.198 0.000 2.235 220 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 220 A C 0.563 178.309 177.584 0.270 0.000 1.172 220 A CA 0.436 52.586 52.037 0.189 0.000 0.786 220 A CB -0.390 18.679 19.000 0.116 0.000 0.804 220 A HN 0.634 nan 8.150 nan 0.000 0.479 221 N N 0.277 119.218 118.700 0.402 0.000 2.479 221 N HA 0.288 5.028 4.740 -0.000 0.000 0.257 221 N C -0.512 175.247 175.510 0.416 0.000 1.232 221 N CA 0.168 53.417 53.050 0.331 0.000 0.920 221 N CB 0.482 39.108 38.487 0.232 0.000 1.105 221 N HN 0.268 nan 8.380 nan 0.000 0.444 222 L N 2.337 123.693 121.223 0.222 0.000 2.265 222 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 222 L C 0.177 177.102 176.870 0.091 0.000 1.058 222 L CA -0.248 54.725 54.840 0.222 0.000 0.809 222 L CB 0.355 42.500 42.059 0.144 0.000 1.179 222 L HN 0.387 nan 8.230 nan 0.000 0.429 223 N N 0.535 119.307 118.700 0.118 0.000 2.416 223 N HA 0.358 5.098 4.740 -0.000 0.000 0.276 223 N C -0.537 175.103 175.510 0.217 0.000 1.261 223 N CA -0.466 52.527 53.050 -0.096 0.000 0.790 223 N CB 2.397 40.416 38.487 -0.781 0.000 1.554 223 N HN 0.522 nan 8.380 nan 0.000 0.481 224 T N -1.152 113.525 114.554 0.205 0.000 2.766 224 T HA 0.529 4.879 4.350 -0.000 0.000 0.295 224 T C -0.341 174.700 174.700 0.569 0.000 1.024 224 T CA 0.087 62.411 62.100 0.373 0.000 1.018 224 T CB 0.275 69.339 68.868 0.327 0.000 1.002 224 T HN 0.503 nan 8.240 nan 0.000 0.532 225 Y N -2.109 118.435 120.300 0.407 0.000 2.638 225 Y HA 0.767 5.317 4.550 -0.000 0.000 0.335 225 Y C -1.590 174.493 175.900 0.306 0.000 1.155 225 Y CA -2.101 56.237 58.100 0.397 0.000 1.046 225 Y CB 1.000 39.664 38.460 0.340 0.000 1.303 225 Y HN 0.665 nan 8.280 nan 0.000 0.460 226 I N 2.284 123.040 120.570 0.310 0.000 2.436 226 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 226 I C -0.895 175.295 176.117 0.121 0.000 1.010 226 I CA -0.625 60.686 61.300 0.019 0.000 1.098 226 I CB 1.590 39.511 38.000 -0.132 0.000 1.266 226 I HN 0.699 nan 8.210 nan 0.000 0.434 227 c N 6.340 124.969 118.600 0.049 0.000 2.365 227 c HA 0.756 5.326 4.570 -0.000 0.000 0.349 227 c C 0.029 174.146 174.090 0.044 0.000 1.191 227 c CA -0.578 55.822 56.329 0.119 0.000 2.114 227 c CB 1.379 44.030 42.510 0.235 0.000 2.367 227 c HN 0.793 nan 8.230 nan 0.000 0.530 228 M N 1.914 121.592 119.600 0.129 0.000 2.470 228 M HA 0.434 4.914 4.480 -0.000 0.000 0.285 228 M C -1.732 174.607 176.300 0.066 0.000 1.213 228 M CA -0.299 55.010 55.300 0.014 0.000 0.901 228 M CB 1.630 34.163 32.600 -0.112 0.000 1.718 228 M HN 0.668 nan 8.290 nan 0.000 0.469 229 K N 3.049 123.452 120.400 0.006 0.000 2.425 229 K HA 0.405 4.725 4.320 -0.000 0.000 0.259 229 K C -0.861 175.675 176.600 -0.106 0.000 0.978 229 K CA -0.820 55.453 56.287 -0.023 0.000 0.883 229 K CB 1.828 34.307 32.500 -0.034 0.000 1.110 229 K HN 0.543 nan 8.250 nan 0.000 0.436 230 R N 2.104 122.540 120.500 -0.107 0.000 2.590 230 R HA 0.158 4.498 4.340 -0.000 0.000 0.274 230 R C -0.306 175.915 176.300 -0.133 0.000 1.061 230 R CA 0.264 56.273 56.100 -0.153 0.000 1.081 230 R CB 0.402 30.594 30.300 -0.180 0.000 0.984 230 R HN 0.738 nan 8.270 nan 0.000 0.448 231 A N 3.264 126.000 122.820 -0.141 0.000 2.409 231 A HA 0.400 4.720 4.320 -0.000 0.000 0.246 231 A C -0.129 177.394 177.584 -0.102 0.000 1.099 231 A CA 0.068 52.044 52.037 -0.101 0.000 0.789 231 A CB 0.077 19.028 19.000 -0.082 0.000 1.053 231 A HN 0.775 nan 8.150 nan 0.000 0.503 232 V N 0.000 119.870 119.914 -0.074 0.000 2.409 232 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 232 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 232 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 232 V HN 0.000 nan 8.190 nan 0.000 0.556