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 1kcg_1_B DATA FIRST_RESID 93 DATA SEQUENCE ESYcGPcPKN WIcYKNNcYQ FFDESKNWYE SQAScMSQNA SLLKVYSKED DATA SEQUENCE QDLLKLVKSY HWMGLVHIPT NGSWQWEDGS ILSPNLLTII EMQKGDcALY DATA SEQUENCE ASSFKGYIEN cSTPNTYIcM QRT 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 93 E HA 0.000 nan 4.350 nan 0.000 0.291 93 E C 0.000 176.544 176.600 -0.093 0.000 1.382 93 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 93 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 94 S N 0.459 116.072 115.700 -0.145 0.000 2.862 94 S HA 0.545 5.017 4.470 0.002 0.000 0.300 94 S C -1.542 172.878 174.600 -0.301 0.000 1.240 94 S CA -0.878 57.221 58.200 -0.167 0.000 1.025 94 S CB 0.687 63.874 63.200 -0.022 0.000 1.340 94 S HN 0.394 nan 8.310 nan 0.000 0.544 95 Y N -0.331 119.976 120.300 0.012 0.000 2.528 95 Y HA 0.692 5.243 4.550 0.002 0.000 0.335 95 Y C 0.241 176.152 175.900 0.019 0.000 1.093 95 Y CA -0.868 57.242 58.100 0.017 0.000 1.134 95 Y CB 1.669 40.137 38.460 0.013 0.000 1.253 95 Y HN 0.920 nan 8.280 nan 0.000 0.478 96 c N 3.074 121.806 118.600 0.219 0.000 2.264 96 c HA 0.712 5.283 4.570 0.002 0.000 0.324 96 c C 0.988 175.152 174.090 0.124 0.000 1.267 96 c CA -0.509 55.904 56.329 0.140 0.000 1.618 96 c CB -1.475 41.115 42.510 0.133 0.000 2.278 96 c HN 1.056 nan 8.230 nan 0.000 0.499 97 G N 7.579 116.431 108.800 0.086 0.000 3.799 97 G HA2 -0.017 3.944 3.960 0.002 0.000 0.244 97 G HA3 -0.017 3.944 3.960 0.002 0.000 0.244 97 G C -2.216 172.706 174.900 0.037 0.000 1.229 97 G CA -0.407 44.724 45.100 0.052 0.000 0.869 97 G HN 0.759 nan 8.290 nan 0.000 0.570 98 P HA 0.287 nan 4.420 nan 0.000 0.271 98 P C -0.455 176.826 177.300 -0.032 0.000 1.233 98 P CA -0.054 63.032 63.100 -0.024 0.000 0.764 98 P CB 0.657 32.331 31.700 -0.043 0.000 0.825 99 c N 4.923 123.499 118.600 -0.039 0.000 2.898 99 c HA 0.503 5.075 4.570 0.002 0.000 0.304 99 c C -2.000 171.971 174.090 -0.198 0.000 1.237 99 c CA -1.237 55.048 56.329 -0.074 0.000 1.529 99 c CB 1.538 44.087 42.510 0.065 0.000 2.021 99 c HN 0.507 nan 8.230 nan 0.000 0.474 100 P HA 0.035 nan 4.420 nan 0.000 0.272 100 P C -0.655 176.394 177.300 -0.418 0.000 1.243 100 P CA -0.169 62.529 63.100 -0.669 0.000 0.803 100 P CB 0.430 31.223 31.700 -1.511 0.000 0.974 101 K N 1.992 122.235 120.400 -0.262 0.000 2.416 101 K HA -0.006 4.315 4.320 0.002 0.000 0.283 101 K C -0.244 176.459 176.600 0.172 0.000 1.037 101 K CA 0.049 56.317 56.287 -0.031 0.000 0.995 101 K CB -0.414 32.086 32.500 -0.000 0.000 0.938 101 K HN 0.398 nan 8.250 nan 0.000 0.475 102 N N 2.718 121.543 118.700 0.208 0.000 2.756 102 N HA -0.184 4.557 4.740 0.002 0.000 0.248 102 N C -1.837 173.948 175.510 0.459 0.000 1.062 102 N CA 0.947 54.159 53.050 0.269 0.000 0.696 102 N CB -1.280 37.324 38.487 0.194 0.000 0.946 102 N HN 0.451 nan 8.380 nan 0.000 0.548 103 W N 0.468 121.789 121.300 0.035 0.000 2.632 103 W HA 0.567 5.228 4.660 0.002 0.000 0.328 103 W C 0.723 177.297 176.519 0.093 0.000 1.044 103 W CA -0.811 56.570 57.345 0.060 0.000 1.225 103 W CB 0.584 30.085 29.460 0.068 0.000 1.396 103 W HN -0.016 nan 8.180 nan 0.000 0.499 104 I N 3.824 124.552 120.570 0.263 0.000 2.680 104 I HA -0.111 4.060 4.170 0.002 0.000 0.286 104 I C 0.500 176.824 176.117 0.345 0.000 1.144 104 I CA 0.464 61.900 61.300 0.227 0.000 1.370 104 I CB -0.116 37.976 38.000 0.154 0.000 1.420 104 I HN 0.203 nan 8.210 nan 0.000 0.540 105 c N 8.472 127.243 118.600 0.285 0.000 2.307 105 c HA 0.495 5.066 4.570 0.002 0.000 0.340 105 c C -0.562 173.743 174.090 0.358 0.000 1.275 105 c CA -0.257 56.252 56.329 0.300 0.000 1.811 105 c CB -0.232 42.406 42.510 0.214 0.000 2.372 105 c HN 0.684 nan 8.230 nan 0.000 0.531 106 Y N 4.331 124.764 120.300 0.222 0.000 2.442 106 Y HA 0.425 4.976 4.550 0.002 0.000 0.330 106 Y C 0.203 176.214 175.900 0.185 0.000 1.100 106 Y CA -0.694 57.510 58.100 0.173 0.000 1.034 106 Y CB 0.673 39.217 38.460 0.140 0.000 1.285 106 Y HN 0.785 nan 8.280 nan 0.000 0.440 107 K N 3.938 124.107 120.400 -0.385 0.000 3.012 107 K HA -0.323 3.999 4.320 0.002 0.000 0.259 107 K C -0.412 176.168 176.600 -0.033 0.000 0.989 107 K CA 1.506 57.616 56.287 -0.296 0.000 0.728 107 K CB -1.668 30.590 32.500 -0.404 0.000 1.260 107 K HN 0.885 nan 8.250 nan 0.000 0.480 108 N N -0.187 118.529 118.700 0.026 0.000 2.681 108 N HA -0.216 4.525 4.740 0.002 0.000 0.259 108 N C -1.092 174.465 175.510 0.078 0.000 1.066 108 N CA 0.526 53.609 53.050 0.055 0.000 0.717 108 N CB -0.393 38.111 38.487 0.030 0.000 0.885 108 N HN 0.431 nan 8.380 nan 0.000 0.547 109 N N -0.170 118.603 118.700 0.121 0.000 2.598 109 N HA 0.444 5.185 4.740 0.002 0.000 0.263 109 N C -1.288 174.257 175.510 0.058 0.000 1.254 109 N CA -0.205 52.875 53.050 0.050 0.000 0.863 109 N CB 1.560 40.100 38.487 0.088 0.000 1.586 109 N HN 0.144 nan 8.380 nan 0.000 0.491 110 c N 1.641 120.173 118.600 -0.114 0.000 2.455 110 c HA 0.738 5.310 4.570 0.002 0.000 0.320 110 c C -0.896 173.155 174.090 -0.064 0.000 1.226 110 c CA -0.826 55.580 56.329 0.129 0.000 1.569 110 c CB -0.595 42.093 42.510 0.296 0.000 2.200 110 c HN 0.612 nan 8.230 nan 0.000 0.491 111 Y N 0.736 121.180 120.300 0.239 0.000 2.576 111 Y HA 0.740 5.291 4.550 0.002 0.000 0.346 111 Y C -0.097 175.579 175.900 -0.374 0.000 1.018 111 Y CA -0.771 57.306 58.100 -0.038 0.000 1.050 111 Y CB 1.466 39.918 38.460 -0.013 0.000 1.280 111 Y HN 0.591 nan 8.280 nan 0.000 0.474 112 Q N 1.144 120.652 119.800 -0.486 0.000 2.364 112 Q HA 0.478 4.820 4.340 0.002 0.000 0.257 112 Q C -2.423 173.186 176.000 -0.651 0.000 0.956 112 Q CA -0.474 54.833 55.803 -0.828 0.000 0.924 112 Q CB 0.919 28.501 28.738 -1.927 0.000 1.413 112 Q HN 0.479 nan 8.270 nan 0.000 0.418 113 F N 3.801 123.332 119.950 -0.698 0.000 2.408 113 F HA 0.585 5.113 4.527 0.002 0.000 0.344 113 F C -0.372 174.970 175.800 -0.764 0.000 1.112 113 F CA -0.539 57.138 58.000 -0.537 0.000 1.096 113 F CB 0.776 39.533 39.000 -0.405 0.000 1.129 113 F HN 0.397 nan 8.300 nan 0.000 0.486 114 F N 2.379 122.095 119.950 -0.390 0.000 2.411 114 F HA 0.308 4.836 4.527 0.002 0.000 0.352 114 F C 1.214 176.891 175.800 -0.206 0.000 1.123 114 F CA -0.862 56.875 58.000 -0.438 0.000 1.044 114 F CB 0.928 39.310 39.000 -1.030 0.000 1.135 114 F HN 0.485 nan 8.300 nan 0.000 0.461 115 D N 1.153 121.571 120.400 0.029 0.000 2.363 115 D HA -0.102 4.539 4.640 0.002 0.000 0.220 115 D C 0.433 176.805 176.300 0.121 0.000 0.994 115 D CA 0.687 54.727 54.000 0.067 0.000 0.890 115 D CB 0.266 41.080 40.800 0.023 0.000 0.906 115 D HN 0.617 nan 8.370 nan 0.000 0.530 116 E N 0.993 121.303 120.200 0.183 0.000 2.290 116 E HA 0.114 4.465 4.350 0.002 0.000 0.277 116 E C -0.692 176.109 176.600 0.334 0.000 1.035 116 E CA -0.118 56.429 56.400 0.245 0.000 0.873 116 E CB 0.685 30.565 29.700 0.301 0.000 1.029 116 E HN -0.201 nan 8.360 nan 0.000 0.419 117 S N 4.276 120.121 115.700 0.242 0.000 2.465 117 S HA 0.280 4.752 4.470 0.002 0.000 0.279 117 S C -0.490 174.254 174.600 0.240 0.000 1.201 117 S CA -0.482 57.866 58.200 0.247 0.000 1.053 117 S CB 0.783 64.077 63.200 0.157 0.000 0.953 117 S HN 0.369 nan 8.310 nan 0.000 0.488 118 K N 1.829 122.397 120.400 0.280 0.000 2.444 118 K HA 0.389 4.710 4.320 0.002 0.000 0.252 118 K C -0.413 176.366 176.600 0.299 0.000 0.993 118 K CA -1.105 55.285 56.287 0.172 0.000 0.847 118 K CB 1.133 33.612 32.500 -0.034 0.000 1.340 118 K HN 0.629 nan 8.250 nan 0.000 0.446 119 N N -0.982 117.828 118.700 0.182 0.000 2.405 119 N HA 0.048 4.789 4.740 0.002 0.000 0.269 119 N C 0.562 175.919 175.510 -0.255 0.000 1.249 119 N CA -0.494 52.687 53.050 0.218 0.000 0.974 119 N CB 0.153 38.723 38.487 0.138 0.000 1.204 119 N HN 0.692 nan 8.380 nan 0.000 0.565 120 W N -0.196 120.468 121.300 -1.060 0.000 2.315 120 W HA -0.218 4.443 4.660 0.002 0.000 0.323 120 W C 1.541 177.532 176.519 -0.879 0.000 1.233 120 W CA 1.719 58.139 57.345 -1.542 0.000 1.267 120 W CB -0.667 27.777 29.460 -1.693 0.000 1.160 120 W HN 0.571 nan 8.180 nan 0.000 0.474 121 Y N 0.659 120.905 120.300 -0.090 0.000 2.081 121 Y HA -0.290 4.262 4.550 0.002 0.000 0.280 121 Y C 2.349 178.079 175.900 -0.283 0.000 1.163 121 Y CA 2.103 60.117 58.100 -0.144 0.000 1.135 121 Y CB -1.580 36.888 38.460 0.013 0.000 0.970 121 Y HN 0.141 nan 8.280 nan 0.000 0.498 122 E N -0.168 119.970 120.200 -0.104 0.000 2.118 122 E HA -0.167 4.184 4.350 0.002 0.000 0.195 122 E C 2.254 178.631 176.600 -0.372 0.000 0.992 122 E CA 1.494 57.799 56.400 -0.157 0.000 0.804 122 E CB -0.283 29.374 29.700 -0.072 0.000 0.741 122 E HN 0.381 nan 8.360 nan 0.000 0.458 123 S N 0.982 116.332 115.700 -0.583 0.000 2.335 123 S HA -0.205 4.266 4.470 0.002 0.000 0.217 123 S C 2.016 176.163 174.600 -0.755 0.000 1.032 123 S CA 0.897 58.517 58.200 -0.966 0.000 0.985 123 S CB -0.287 62.342 63.200 -0.952 0.000 0.896 123 S HN 0.277 nan 8.310 nan 0.000 0.445 124 Q N 1.131 120.452 119.800 -0.797 0.000 2.133 124 Q HA -0.239 4.102 4.340 0.002 0.000 0.208 124 Q C 2.175 177.941 176.000 -0.391 0.000 0.991 124 Q CA 1.757 57.149 55.803 -0.684 0.000 0.867 124 Q CB -0.378 27.781 28.738 -0.965 0.000 0.911 124 Q HN 0.546 nan 8.270 nan 0.000 0.417 125 A N 0.066 122.690 122.820 -0.326 0.000 1.902 125 A HA -0.194 4.127 4.320 0.002 0.000 0.217 125 A C 2.204 179.684 177.584 -0.173 0.000 1.181 125 A CA 1.840 53.762 52.037 -0.191 0.000 0.623 125 A CB -0.965 17.953 19.000 -0.137 0.000 0.818 125 A HN 0.496 nan 8.150 nan 0.000 0.443 126 S N -1.009 114.545 115.700 -0.244 0.000 2.370 126 S HA -0.216 4.255 4.470 0.002 0.000 0.226 126 S C 1.974 176.502 174.600 -0.120 0.000 1.033 126 S CA 1.763 59.850 58.200 -0.189 0.000 1.011 126 S CB -0.810 62.220 63.200 -0.282 0.000 0.852 126 S HN 0.675 nan 8.310 nan 0.000 0.457 127 c N 1.307 119.826 118.600 -0.135 0.000 2.440 127 c HA 0.086 4.658 4.570 0.002 0.000 0.278 127 c C 2.667 176.759 174.090 0.005 0.000 1.295 127 c CA 0.663 56.983 56.329 -0.015 0.000 1.738 127 c CB -1.355 41.147 42.510 -0.014 0.000 1.987 127 c HN 0.623 nan 8.230 nan 0.000 0.492 128 M N 1.488 121.058 119.600 -0.050 0.000 2.117 128 M HA -0.112 4.369 4.480 0.002 0.000 0.262 128 M C 2.137 178.430 176.300 -0.012 0.000 1.065 128 M CA 1.917 57.198 55.300 -0.032 0.000 1.114 128 M CB -0.648 31.921 32.600 -0.053 0.000 1.361 128 M HN 0.526 nan 8.290 nan 0.000 0.408 129 S N -0.108 115.584 115.700 -0.014 0.000 2.803 129 S HA -0.029 4.442 4.470 0.002 0.000 0.226 129 S C 0.779 175.398 174.600 0.032 0.000 0.962 129 S CA 0.290 58.492 58.200 0.004 0.000 0.968 129 S CB -0.341 62.859 63.200 0.002 0.000 0.786 129 S HN 0.573 nan 8.310 nan 0.000 0.527 130 Q N 0.592 120.419 119.800 0.045 0.000 2.063 130 Q HA 0.286 4.628 4.340 0.002 0.000 0.258 130 Q C -0.616 175.389 176.000 0.009 0.000 0.855 130 Q CA -0.353 55.487 55.803 0.061 0.000 1.057 130 Q CB -0.085 28.773 28.738 0.200 0.000 1.267 130 Q HN 0.688 nan 8.270 nan 0.000 0.419 131 N N 0.085 118.781 118.700 -0.007 0.000 2.708 131 N HA -0.248 4.493 4.740 0.002 0.000 0.249 131 N C -0.454 175.050 175.510 -0.011 0.000 1.097 131 N CA 0.445 53.479 53.050 -0.028 0.000 0.710 131 N CB -0.457 37.990 38.487 -0.066 0.000 1.032 131 N HN 0.397 nan 8.380 nan 0.000 0.551 132 A N -0.259 122.585 122.820 0.040 0.000 2.524 132 A HA 0.857 5.178 4.320 0.002 0.000 0.286 132 A C -0.054 177.565 177.584 0.058 0.000 1.203 132 A CA 0.094 52.181 52.037 0.083 0.000 0.736 132 A CB 1.672 20.818 19.000 0.243 0.000 1.322 132 A HN 0.280 nan 8.150 nan 0.000 0.424 133 S N -0.886 114.848 115.700 0.057 0.000 2.810 133 S HA 0.796 5.268 4.470 0.002 0.000 0.315 133 S C -0.844 173.777 174.600 0.035 0.000 1.138 133 S CA -0.632 57.582 58.200 0.024 0.000 0.889 133 S CB 0.581 63.798 63.200 0.029 0.000 1.236 133 S HN 0.742 nan 8.310 nan 0.000 0.548 134 L N 1.421 122.657 121.223 0.022 0.000 2.436 134 L HA 0.458 4.799 4.340 0.002 0.000 0.265 134 L C 0.192 177.122 176.870 0.101 0.000 1.168 134 L CA -0.654 54.225 54.840 0.065 0.000 0.815 134 L CB 0.278 42.367 42.059 0.051 0.000 1.109 134 L HN 0.831 nan 8.230 nan 0.000 0.462 135 L N 3.538 124.821 121.223 0.099 0.000 2.605 135 L HA -0.044 4.297 4.340 0.002 0.000 0.296 135 L C 0.067 176.946 176.870 0.016 0.000 1.255 135 L CA 1.061 55.930 54.840 0.048 0.000 0.879 135 L CB -0.125 41.947 42.059 0.021 0.000 1.124 135 L HN 0.679 nan 8.230 nan 0.000 0.507 136 K N 4.145 124.445 120.400 -0.166 0.000 2.541 136 K HA 0.463 4.784 4.320 0.002 0.000 0.250 136 K C -1.765 174.520 176.600 -0.525 0.000 0.950 136 K CA -0.790 55.112 56.287 -0.643 0.000 0.805 136 K CB 1.555 33.682 32.500 -0.621 0.000 1.166 136 K HN 0.461 nan 8.250 nan 0.000 0.430 137 V N 6.915 126.406 119.914 -0.705 0.000 2.334 137 V HA 0.161 4.283 4.120 0.002 0.000 0.267 137 V C -0.044 176.038 176.094 -0.021 0.000 1.040 137 V CA -0.265 61.952 62.300 -0.140 0.000 0.866 137 V CB 0.079 32.047 31.823 0.242 0.000 1.019 137 V HN 0.864 nan 8.190 nan 0.000 0.468 138 Y N 2.423 122.689 120.300 -0.057 0.000 2.467 138 Y HA 0.564 5.115 4.550 0.002 0.000 0.259 138 Y C 0.756 176.676 175.900 0.033 0.000 1.084 138 Y CA -0.086 58.011 58.100 -0.004 0.000 1.275 138 Y CB 0.663 39.086 38.460 -0.063 0.000 1.208 138 Y HN 0.477 nan 8.280 nan 0.000 0.511 139 S N 0.782 116.168 115.700 -0.523 0.000 2.689 139 S HA 0.317 4.789 4.470 0.002 0.000 0.274 139 S C -0.181 174.252 174.600 -0.278 0.000 1.176 139 S CA -0.846 57.152 58.200 -0.337 0.000 1.014 139 S CB 1.177 64.190 63.200 -0.312 0.000 1.071 139 S HN 0.340 nan 8.310 nan 0.000 0.478 140 K N 2.517 122.709 120.400 -0.347 0.000 2.283 140 K HA -0.066 4.255 4.320 0.002 0.000 0.202 140 K C 1.518 178.030 176.600 -0.148 0.000 1.048 140 K CA 1.254 57.208 56.287 -0.554 0.000 0.948 140 K CB 0.106 32.112 32.500 -0.823 0.000 0.742 140 K HN 0.691 nan 8.250 nan 0.000 0.458 141 E N 1.379 121.513 120.200 -0.110 0.000 2.014 141 E HA -0.141 4.210 4.350 0.002 0.000 0.190 141 E C 1.378 177.986 176.600 0.013 0.000 0.980 141 E CA 0.896 57.280 56.400 -0.028 0.000 0.807 141 E CB -0.365 29.319 29.700 -0.027 0.000 0.770 141 E HN 0.299 nan 8.360 nan 0.000 0.451 142 D N 0.909 121.289 120.400 -0.034 0.000 2.350 142 D HA -0.077 4.564 4.640 0.002 0.000 0.216 142 D C 0.543 176.885 176.300 0.070 0.000 0.968 142 D CA 0.769 54.760 54.000 -0.015 0.000 0.894 142 D CB 0.153 40.953 40.800 -0.001 0.000 0.909 142 D HN 0.287 nan 8.370 nan 0.000 0.520 143 Q N 0.526 120.383 119.800 0.096 0.000 2.215 143 Q HA 0.034 4.375 4.340 0.002 0.000 0.337 143 Q C 0.134 176.321 176.000 0.313 0.000 0.887 143 Q CA -0.215 55.719 55.803 0.218 0.000 1.134 143 Q CB 0.826 29.627 28.738 0.104 0.000 1.303 143 Q HN 0.127 nan 8.270 nan 0.000 0.421 144 D N 0.392 120.990 120.400 0.330 0.000 2.218 144 D HA -0.232 4.410 4.640 0.002 0.000 0.204 144 D C 1.695 178.069 176.300 0.123 0.000 0.976 144 D CA 0.747 54.932 54.000 0.307 0.000 0.853 144 D CB -0.259 40.677 40.800 0.227 0.000 0.939 144 D HN 0.504 nan 8.370 nan 0.000 0.481 145 L N -1.966 119.223 121.223 -0.056 0.000 2.549 145 L HA 0.034 4.375 4.340 0.002 0.000 0.229 145 L C 1.407 178.134 176.870 -0.237 0.000 1.158 145 L CA 0.582 55.253 54.840 -0.281 0.000 0.842 145 L CB -0.314 41.345 42.059 -0.666 0.000 0.952 145 L HN -0.080 nan 8.230 nan 0.000 0.452 146 L N 1.350 122.438 121.223 -0.226 0.000 2.376 146 L HA -0.098 4.243 4.340 0.002 0.000 0.219 146 L C 2.538 179.291 176.870 -0.195 0.000 1.133 146 L CA 1.601 56.247 54.840 -0.324 0.000 0.816 146 L CB -0.746 40.925 42.059 -0.648 0.000 0.933 146 L HN 0.582 nan 8.230 nan 0.000 0.449 147 K N -2.050 118.261 120.400 -0.148 0.000 2.444 147 K HA -0.012 4.309 4.320 0.002 0.000 0.193 147 K C 1.487 178.068 176.600 -0.033 0.000 1.024 147 K CA 0.390 56.647 56.287 -0.050 0.000 1.077 147 K CB 0.026 32.575 32.500 0.082 0.000 0.833 147 K HN 0.140 nan 8.250 nan 0.000 0.517 148 L N 1.286 122.468 121.223 -0.069 0.000 2.513 148 L HA 0.127 4.468 4.340 0.002 0.000 0.222 148 L C -0.009 176.812 176.870 -0.082 0.000 1.096 148 L CA 0.221 55.008 54.840 -0.089 0.000 0.857 148 L CB 0.792 42.763 42.059 -0.148 0.000 1.026 148 L HN -0.049 nan 8.230 nan 0.000 0.469 149 V N 1.320 121.217 119.914 -0.028 0.000 2.529 149 V HA -0.000 4.121 4.120 0.002 0.000 0.292 149 V C 0.574 176.703 176.094 0.058 0.000 1.028 149 V CA -0.226 62.095 62.300 0.035 0.000 1.074 149 V CB 0.240 32.213 31.823 0.251 0.000 0.958 149 V HN 0.198 nan 8.190 nan 0.000 0.481 150 K N 4.273 124.689 120.400 0.026 0.000 2.118 150 K HA 0.525 4.846 4.320 0.002 0.000 0.267 150 K C 0.103 176.749 176.600 0.077 0.000 0.991 150 K CA 0.327 56.620 56.287 0.010 0.000 0.916 150 K CB 1.009 33.480 32.500 -0.049 0.000 1.041 150 K HN 0.860 nan 8.250 nan 0.000 0.455 151 S N 0.699 116.361 115.700 -0.063 0.000 3.918 151 S HA -0.229 4.242 4.470 0.002 0.000 0.653 151 S C -1.267 173.175 174.600 -0.264 0.000 1.661 151 S CA 0.390 58.411 58.200 -0.299 0.000 1.805 151 S CB -0.802 62.133 63.200 -0.442 0.000 0.331 151 S HN 0.661 nan 8.310 nan 0.000 1.611 152 Y N 1.309 121.384 120.300 -0.376 0.000 2.420 152 Y HA 0.900 5.451 4.550 0.002 0.000 0.334 152 Y C 0.570 176.140 175.900 -0.550 0.000 1.094 152 Y CA -0.835 57.088 58.100 -0.295 0.000 1.126 152 Y CB 0.952 39.267 38.460 -0.241 0.000 1.217 152 Y HN 0.660 nan 8.280 nan 0.000 0.462 153 H N 0.530 119.733 119.070 0.222 0.000 3.012 153 H HA 0.143 4.700 4.556 0.002 0.000 0.367 153 H C -1.366 174.118 175.328 0.261 0.000 1.211 153 H CA -1.622 54.530 56.048 0.173 0.000 1.139 153 H CB 1.351 31.232 29.762 0.197 0.000 1.838 153 H HN 0.827 nan 8.280 nan 0.000 0.550 154 W N 3.428 124.973 121.300 0.409 0.000 2.231 154 W HA 0.139 4.800 4.660 0.002 0.000 0.341 154 W C 0.729 177.457 176.519 0.349 0.000 1.298 154 W CA -0.164 57.398 57.345 0.363 0.000 1.266 154 W CB 0.478 30.106 29.460 0.280 0.000 1.172 154 W HN 0.434 nan 8.180 nan 0.000 0.568 155 M N 1.547 121.586 119.600 0.732 0.000 2.572 155 M HA 0.617 5.099 4.480 0.002 0.000 0.299 155 M C 0.561 177.261 176.300 0.668 0.000 1.205 155 M CA -0.835 54.806 55.300 0.568 0.000 0.876 155 M CB 1.726 34.662 32.600 0.561 0.000 1.728 155 M HN 0.478 nan 8.290 nan 0.000 0.458 156 G N 1.930 111.094 108.800 0.606 0.000 3.337 156 G HA2 0.323 4.284 3.960 0.002 0.000 0.226 156 G HA3 0.323 4.284 3.960 0.002 0.000 0.226 156 G C -0.542 174.846 174.900 0.813 0.000 1.295 156 G CA -0.075 45.441 45.100 0.693 0.000 1.427 156 G HN 0.497 nan 8.290 nan 0.000 0.535 157 L N 1.557 123.154 121.223 0.624 0.000 2.282 157 L HA 0.657 4.999 4.340 0.002 0.000 0.288 157 L C 0.059 177.041 176.870 0.188 0.000 1.033 157 L CA -0.987 53.959 54.840 0.177 0.000 0.807 157 L CB 1.773 43.769 42.059 -0.104 0.000 1.209 157 L HN 0.045 nan 8.230 nan 0.000 0.423 158 V N 1.475 121.466 119.914 0.129 0.000 2.960 158 V HA 0.579 4.700 4.120 0.002 0.000 0.315 158 V C -0.670 175.421 176.094 -0.006 0.000 1.087 158 V CA -0.763 61.529 62.300 -0.014 0.000 0.982 158 V CB 1.665 33.355 31.823 -0.223 0.000 1.039 158 V HN 0.853 nan 8.190 nan 0.000 0.437 159 H N 1.966 120.724 119.070 -0.519 0.000 2.458 159 H HA 0.597 5.154 4.556 0.002 0.000 0.330 159 H C -0.815 174.182 175.328 -0.552 0.000 1.111 159 H CA -0.995 54.452 56.048 -1.002 0.000 1.245 159 H CB 1.648 30.580 29.762 -1.383 0.000 1.456 159 H HN 0.696 nan 8.280 nan 0.000 0.488 160 I N 7.843 128.083 120.570 -0.549 0.000 2.301 160 I HA 0.097 4.269 4.170 0.002 0.000 0.292 160 I C -1.577 174.174 176.117 -0.610 0.000 1.046 160 I CA -2.066 58.974 61.300 -0.433 0.000 1.282 160 I CB 1.488 39.331 38.000 -0.262 0.000 1.409 160 I HN 0.589 nan 8.210 nan 0.000 0.484 161 P HA -0.212 nan 4.420 nan 0.000 0.221 161 P C 1.158 178.274 177.300 -0.307 0.000 1.141 161 P CA 1.409 64.272 63.100 -0.395 0.000 0.794 161 P CB 0.054 31.608 31.700 -0.242 0.000 0.764 162 T N -2.979 111.419 114.554 -0.259 0.000 3.395 162 T HA -0.043 4.308 4.350 0.002 0.000 0.230 162 T C 1.427 176.028 174.700 -0.164 0.000 0.958 162 T CA 0.584 62.578 62.100 -0.176 0.000 1.377 162 T CB -1.411 67.382 68.868 -0.124 0.000 1.124 162 T HN 0.053 nan 8.240 nan 0.000 0.425 163 N N 2.029 120.641 118.700 -0.146 0.000 2.609 163 N HA 0.208 4.949 4.740 0.002 0.000 0.190 163 N C 1.448 176.896 175.510 -0.103 0.000 1.157 163 N CA 0.695 53.685 53.050 -0.101 0.000 0.918 163 N CB -0.998 37.447 38.487 -0.071 0.000 0.978 163 N HN 0.872 nan 8.380 nan 0.000 0.448 164 G N -0.529 108.153 108.800 -0.197 0.000 2.296 164 G HA2 -0.332 3.629 3.960 0.002 0.000 0.282 164 G HA3 -0.332 3.629 3.960 0.002 0.000 0.282 164 G C 0.092 175.015 174.900 0.039 0.000 1.014 164 G CA 0.871 45.908 45.100 -0.106 0.000 0.812 164 G HN 0.918 nan 8.290 nan 0.000 0.508 165 S N -1.415 114.241 115.700 -0.073 0.000 2.681 165 S HA 0.803 5.274 4.470 0.002 0.000 0.299 165 S C -0.362 174.173 174.600 -0.109 0.000 1.113 165 S CA -0.923 57.273 58.200 -0.006 0.000 1.013 165 S CB 1.671 64.883 63.200 0.020 0.000 1.076 165 S HN 0.468 nan 8.310 nan 0.000 0.534 166 W N 0.930 122.220 121.300 -0.016 0.000 2.551 166 W HA 0.594 5.255 4.660 0.002 0.000 0.330 166 W C 0.053 176.432 176.519 -0.234 0.000 1.063 166 W CA -0.446 56.825 57.345 -0.122 0.000 1.222 166 W CB 1.293 30.613 29.460 -0.233 0.000 1.349 166 W HN 0.891 nan 8.180 nan 0.000 0.536 167 Q N 0.703 120.469 119.800 -0.058 0.000 2.456 167 Q HA 0.645 4.986 4.340 0.002 0.000 0.283 167 Q C -1.105 174.777 176.000 -0.196 0.000 1.084 167 Q CA -1.070 54.641 55.803 -0.154 0.000 0.801 167 Q CB 1.826 30.558 28.738 -0.010 0.000 1.434 167 Q HN 0.538 nan 8.270 nan 0.000 0.419 168 W N 0.790 122.208 121.300 0.196 0.000 2.116 168 W HA 0.294 4.955 4.660 0.002 0.000 0.374 168 W C 1.272 177.910 176.519 0.200 0.000 1.445 168 W CA -0.416 57.055 57.345 0.210 0.000 1.582 168 W CB 0.470 30.037 29.460 0.179 0.000 1.263 168 W HN 0.772 nan 8.180 nan 0.000 0.683 169 E N 0.457 120.958 120.200 0.502 0.000 2.085 169 E HA -0.265 4.087 4.350 0.002 0.000 0.194 169 E C 1.538 178.288 176.600 0.249 0.000 0.994 169 E CA 1.735 58.344 56.400 0.349 0.000 0.801 169 E CB -0.274 29.594 29.700 0.280 0.000 0.743 169 E HN 0.537 nan 8.360 nan 0.000 0.453 170 D N -0.780 119.768 120.400 0.247 0.000 2.351 170 D HA -0.088 4.553 4.640 0.002 0.000 0.216 170 D C 1.391 177.785 176.300 0.158 0.000 0.968 170 D CA 1.255 55.355 54.000 0.166 0.000 0.899 170 D CB 0.027 40.906 40.800 0.131 0.000 0.907 170 D HN 0.304 nan 8.370 nan 0.000 0.514 171 G N -0.471 108.447 108.800 0.197 0.000 2.339 171 G HA2 -0.268 3.693 3.960 0.002 0.000 0.209 171 G HA3 -0.268 3.693 3.960 0.002 0.000 0.209 171 G C 0.561 175.558 174.900 0.162 0.000 1.015 171 G CA 0.214 45.402 45.100 0.147 0.000 0.635 171 G HN 0.814 nan 8.290 nan 0.000 0.499 172 S N 0.548 116.379 115.700 0.217 0.000 2.572 172 S HA 0.482 4.954 4.470 0.002 0.000 0.262 172 S C 0.420 175.171 174.600 0.252 0.000 1.375 172 S CA 0.467 58.809 58.200 0.237 0.000 0.996 172 S CB 1.570 64.942 63.200 0.286 0.000 0.892 172 S HN 1.351 nan 8.310 nan 0.000 0.562 173 I N 0.606 121.303 120.570 0.211 0.000 2.493 173 I HA 0.438 4.610 4.170 0.002 0.000 0.298 173 I C -0.463 175.772 176.117 0.196 0.000 0.998 173 I CA -1.531 59.850 61.300 0.135 0.000 1.137 173 I CB 1.413 39.468 38.000 0.092 0.000 1.310 173 I HN 0.749 nan 8.210 nan 0.000 0.445 174 L N 6.686 127.951 121.223 0.071 0.000 2.601 174 L HA 0.081 4.422 4.340 0.002 0.000 0.277 174 L C -0.279 176.712 176.870 0.203 0.000 1.219 174 L CA 0.881 55.826 54.840 0.174 0.000 0.915 174 L CB 0.479 42.528 42.059 -0.017 0.000 1.160 174 L HN 0.605 nan 8.230 nan 0.000 0.494 175 S N 7.347 123.203 115.700 0.260 0.000 2.489 175 S HA 0.356 4.827 4.470 0.002 0.000 0.277 175 S C -2.370 172.310 174.600 0.133 0.000 1.230 175 S CA -0.956 57.351 58.200 0.177 0.000 1.053 175 S CB 0.781 64.088 63.200 0.179 0.000 0.955 175 S HN 0.605 nan 8.310 nan 0.000 0.488 176 P HA 0.116 nan 4.420 nan 0.000 0.257 176 P C -0.327 177.005 177.300 0.053 0.000 1.227 176 P CA 0.305 63.446 63.100 0.068 0.000 0.981 176 P CB -0.226 31.508 31.700 0.057 0.000 1.044 177 N N 1.901 120.628 118.700 0.045 0.000 2.458 177 N HA -0.092 4.649 4.740 0.002 0.000 0.335 177 N C 0.470 175.976 175.510 -0.008 0.000 1.583 177 N CA 0.059 53.118 53.050 0.016 0.000 3.106 177 N CB -1.449 37.049 38.487 0.020 0.000 1.647 177 N HN 0.246 nan 8.380 nan 0.000 1.132 178 L N -0.050 121.196 121.223 0.038 0.000 2.347 178 L HA 0.514 4.856 4.340 0.002 0.000 0.196 178 L C 0.356 177.293 176.870 0.112 0.000 1.072 178 L CA 0.412 55.272 54.840 0.034 0.000 0.817 178 L CB 0.011 42.157 42.059 0.145 0.000 1.029 178 L HN -0.029 nan 8.230 nan 0.000 0.478 179 L N -0.710 120.598 121.223 0.143 0.000 2.319 179 L HA 0.469 4.810 4.340 0.002 0.000 0.267 179 L C -0.705 176.173 176.870 0.012 0.000 1.011 179 L CA -0.415 54.502 54.840 0.129 0.000 0.818 179 L CB 2.197 44.345 42.059 0.148 0.000 1.316 179 L HN -0.124 nan 8.230 nan 0.000 0.432 180 T N 2.651 117.181 114.554 -0.040 0.000 2.791 180 T HA 0.543 4.894 4.350 0.002 0.000 0.288 180 T C -0.201 174.365 174.700 -0.224 0.000 0.999 180 T CA -0.247 61.791 62.100 -0.104 0.000 0.952 180 T CB 0.720 69.536 68.868 -0.087 0.000 0.938 180 T HN 0.239 nan 8.240 nan 0.000 0.444 181 I N 4.834 125.260 120.570 -0.239 0.000 2.315 181 I HA 0.444 4.616 4.170 0.002 0.000 0.291 181 I C -0.251 175.706 176.117 -0.266 0.000 1.006 181 I CA -0.629 60.463 61.300 -0.347 0.000 1.265 181 I CB 0.905 38.630 38.000 -0.460 0.000 1.387 181 I HN 0.452 nan 8.210 nan 0.000 0.475 182 I N 5.594 125.964 120.570 -0.333 0.000 2.530 182 I HA 0.290 4.461 4.170 0.002 0.000 0.297 182 I C 0.120 176.211 176.117 -0.043 0.000 1.011 182 I CA -0.734 60.467 61.300 -0.165 0.000 1.107 182 I CB 2.094 40.002 38.000 -0.153 0.000 1.285 182 I HN 0.563 nan 8.210 nan 0.000 0.436 183 E N 5.776 125.989 120.200 0.022 0.000 2.180 183 E HA 0.135 4.487 4.350 0.002 0.000 0.283 183 E C 0.300 176.945 176.600 0.074 0.000 1.061 183 E CA -0.158 56.273 56.400 0.052 0.000 0.861 183 E CB 1.093 30.822 29.700 0.048 0.000 1.056 183 E HN 0.688 nan 8.360 nan 0.000 0.407 184 M N 3.644 123.283 119.600 0.065 0.000 2.691 184 M HA 0.086 4.568 4.480 0.002 0.000 0.261 184 M C -0.057 176.219 176.300 -0.040 0.000 1.227 184 M CA 0.593 55.881 55.300 -0.020 0.000 1.197 184 M CB 0.667 33.185 32.600 -0.136 0.000 1.294 184 M HN 0.493 nan 8.290 nan 0.000 0.508 185 Q N -0.078 119.717 119.800 -0.009 0.000 2.482 185 Q HA 0.255 4.596 4.340 0.002 0.000 0.286 185 Q C -0.090 175.940 176.000 0.049 0.000 1.007 185 Q CA -0.600 55.207 55.803 0.006 0.000 0.801 185 Q CB 1.546 30.273 28.738 -0.020 0.000 1.455 185 Q HN 0.311 nan 8.270 nan 0.000 0.398 186 K N 0.891 121.322 120.400 0.051 0.000 2.312 186 K HA -0.225 4.096 4.320 0.002 0.000 0.230 186 K C 0.863 177.521 176.600 0.096 0.000 0.775 186 K CA 1.148 57.475 56.287 0.067 0.000 0.954 186 K CB -2.004 30.531 32.500 0.057 0.000 0.501 186 K HN 0.890 nan 8.250 nan 0.000 0.853 187 G N 1.298 110.158 108.800 0.100 0.000 2.531 187 G HA2 -0.266 3.695 3.960 0.002 0.000 1.008 187 G HA3 -0.266 3.695 3.960 0.002 0.000 1.008 187 G C -0.199 174.772 174.900 0.118 0.000 1.337 187 G CA 0.688 45.856 45.100 0.113 0.000 0.899 187 G HN 0.730 nan 8.290 nan 0.000 0.516 188 D N -1.130 119.311 120.400 0.069 0.000 2.563 188 D HA 0.216 4.857 4.640 0.002 0.000 0.237 188 D C 0.187 176.498 176.300 0.018 0.000 1.282 188 D CA 0.036 54.048 54.000 0.019 0.000 0.816 188 D CB 0.208 40.957 40.800 -0.085 0.000 1.066 188 D HN 0.380 nan 8.370 nan 0.000 0.501 189 c N 0.976 119.620 118.600 0.075 0.000 2.562 189 c HA 0.889 5.461 4.570 0.002 0.000 0.332 189 c C 0.188 174.475 174.090 0.328 0.000 1.201 189 c CA -0.672 55.645 56.329 -0.019 0.000 1.803 189 c CB 1.664 43.857 42.510 -0.529 0.000 2.328 189 c HN 0.327 nan 8.230 nan 0.000 0.500 190 A N 1.880 124.882 122.820 0.305 0.000 2.343 190 A HA 0.798 5.119 4.320 0.002 0.000 0.316 190 A C -0.991 176.842 177.584 0.415 0.000 1.104 190 A CA -0.347 51.798 52.037 0.181 0.000 0.768 190 A CB 0.542 19.393 19.000 -0.248 0.000 1.213 190 A HN 0.861 nan 8.150 nan 0.000 0.456 191 L N 1.787 123.170 121.223 0.267 0.000 2.357 191 L HA 0.367 4.708 4.340 0.002 0.000 0.273 191 L C -0.372 176.668 176.870 0.283 0.000 1.080 191 L CA -0.666 54.324 54.840 0.250 0.000 0.803 191 L CB 1.169 43.220 42.059 -0.013 0.000 1.174 191 L HN 0.813 nan 8.230 nan 0.000 0.443 192 Y N 2.216 122.673 120.300 0.261 0.000 2.320 192 Y HA 0.611 5.162 4.550 0.002 0.000 0.324 192 Y C -0.248 175.811 175.900 0.264 0.000 1.190 192 Y CA -0.739 57.495 58.100 0.223 0.000 1.215 192 Y CB 1.389 39.973 38.460 0.206 0.000 1.221 192 Y HN 0.565 nan 8.280 nan 0.000 0.486 193 A N 3.891 126.186 122.820 -0.875 0.000 2.455 193 A HA 0.494 4.815 4.320 0.002 0.000 0.300 193 A C -0.607 176.488 177.584 -0.816 0.000 1.040 193 A CA -0.577 51.185 52.037 -0.458 0.000 0.697 193 A CB 1.073 20.163 19.000 0.150 0.000 1.265 193 A HN 0.845 nan 8.150 nan 0.000 0.407 194 S N 1.565 117.046 115.700 -0.364 0.000 2.715 194 S HA 0.210 4.681 4.470 0.002 0.000 0.318 194 S C 0.805 175.311 174.600 -0.156 0.000 1.242 194 S CA 1.670 59.765 58.200 -0.175 0.000 1.044 194 S CB -0.249 62.927 63.200 -0.040 0.000 0.760 194 S HN 2.366 nan 8.310 nan 0.000 0.501 195 S N 3.457 119.096 115.700 -0.102 0.000 4.107 195 S HA -0.167 4.304 4.470 0.002 0.000 0.368 195 S C -0.029 174.643 174.600 0.119 0.000 0.980 195 S CA 0.293 58.519 58.200 0.043 0.000 1.056 195 S CB -2.511 60.723 63.200 0.058 0.000 0.830 195 S HN 1.244 nan 8.310 nan 0.000 0.502 196 F N -0.353 119.689 119.950 0.153 0.000 2.446 196 F HA -0.203 4.325 4.527 0.002 0.000 0.184 196 F C 0.739 176.544 175.800 0.007 0.000 1.033 196 F CA 1.601 59.722 58.000 0.203 0.000 0.845 196 F CB -0.769 38.326 39.000 0.158 0.000 0.779 196 F HN 0.381 nan 8.300 nan 0.000 0.829 197 K N 0.924 121.265 120.400 -0.098 0.000 2.468 197 K HA 0.691 5.013 4.320 0.002 0.000 0.252 197 K C 0.204 176.602 176.600 -0.337 0.000 0.932 197 K CA -0.682 55.448 56.287 -0.262 0.000 0.794 197 K CB 2.422 34.707 32.500 -0.358 0.000 1.241 197 K HN 0.312 nan 8.250 nan 0.000 0.428 198 G N 2.345 110.916 108.800 -0.382 0.000 2.422 198 G HA2 0.442 4.403 3.960 0.002 0.000 0.317 198 G HA3 0.442 4.403 3.960 0.002 0.000 0.317 198 G C -1.370 173.228 174.900 -0.504 0.000 1.210 198 G CA -0.293 44.617 45.100 -0.315 0.000 0.930 198 G HN 0.416 nan 8.290 nan 0.000 0.468 199 Y N 2.133 122.330 120.300 -0.171 0.000 2.331 199 Y HA 0.383 4.934 4.550 0.002 0.000 0.338 199 Y C 0.933 176.733 175.900 -0.165 0.000 0.992 199 Y CA -0.703 57.287 58.100 -0.183 0.000 1.121 199 Y CB 1.660 39.993 38.460 -0.211 0.000 1.184 199 Y HN 0.346 nan 8.280 nan 0.000 0.469 200 I N 3.534 124.102 120.570 -0.003 0.000 2.588 200 I HA 0.108 4.279 4.170 0.002 0.000 0.283 200 I C 0.011 176.177 176.117 0.082 0.000 1.119 200 I CA 0.442 61.770 61.300 0.046 0.000 1.419 200 I CB 0.805 38.865 38.000 0.101 0.000 1.394 200 I HN 0.622 nan 8.210 nan 0.000 0.562 201 E N 5.754 126.050 120.200 0.160 0.000 2.408 201 E HA 0.230 4.581 4.350 0.002 0.000 0.275 201 E C -0.784 175.974 176.600 0.264 0.000 0.935 201 E CA -0.822 55.665 56.400 0.146 0.000 0.775 201 E CB 1.141 30.849 29.700 0.012 0.000 1.277 201 E HN 0.444 nan 8.360 nan 0.000 0.455 202 N N 2.749 121.576 118.700 0.211 0.000 2.429 202 N HA -0.029 4.712 4.740 0.002 0.000 0.271 202 N C 0.429 176.129 175.510 0.316 0.000 1.272 202 N CA 0.140 53.313 53.050 0.207 0.000 0.921 202 N CB 0.131 38.709 38.487 0.152 0.000 1.128 202 N HN 0.614 nan 8.380 nan 0.000 0.481 203 c N 1.793 120.489 118.600 0.161 0.000 2.397 203 c HA -0.151 4.420 4.570 0.002 0.000 0.286 203 c C 2.406 176.482 174.090 -0.024 0.000 1.308 203 c CA 1.508 57.783 56.329 -0.090 0.000 1.805 203 c CB -1.510 40.845 42.510 -0.257 0.000 1.952 203 c HN 0.866 nan 8.230 nan 0.000 0.518 204 S N -0.382 115.422 115.700 0.173 0.000 2.535 204 S HA 0.007 4.478 4.470 0.002 0.000 0.214 204 S C 0.644 175.390 174.600 0.244 0.000 0.980 204 S CA 0.447 58.776 58.200 0.215 0.000 0.907 204 S CB -0.649 62.682 63.200 0.218 0.000 0.790 204 S HN 0.703 nan 8.310 nan 0.000 0.510 205 T N 1.446 116.183 114.554 0.306 0.000 2.832 205 T HA 0.504 4.855 4.350 0.002 0.000 0.296 205 T C -3.135 171.777 174.700 0.354 0.000 0.968 205 T CA -2.076 60.180 62.100 0.260 0.000 1.107 205 T CB 0.669 69.639 68.868 0.171 0.000 0.916 205 T HN -0.038 nan 8.240 nan 0.000 0.517 206 P HA 0.305 nan 4.420 nan 0.000 0.271 206 P C -0.358 177.045 177.300 0.172 0.000 1.220 206 P CA -0.243 63.014 63.100 0.263 0.000 0.768 206 P CB 0.427 32.233 31.700 0.176 0.000 0.848 207 N N 0.069 118.881 118.700 0.187 0.000 2.732 207 N HA 0.297 5.038 4.740 0.002 0.000 0.259 207 N C -0.530 175.077 175.510 0.163 0.000 1.402 207 N CA -0.420 52.599 53.050 -0.051 0.000 0.829 207 N CB 1.605 39.690 38.487 -0.671 0.000 1.495 207 N HN 0.294 nan 8.380 nan 0.000 0.511 208 T N -1.288 113.344 114.554 0.130 0.000 2.788 208 T HA 0.550 4.902 4.350 0.002 0.000 0.287 208 T C -0.364 174.651 174.700 0.526 0.000 1.007 208 T CA 0.076 62.376 62.100 0.332 0.000 1.005 208 T CB 0.330 69.356 68.868 0.263 0.000 1.012 208 T HN 0.485 nan 8.240 nan 0.000 0.530 209 Y N -1.999 118.512 120.300 0.352 0.000 2.655 209 Y HA 0.769 5.320 4.550 0.002 0.000 0.336 209 Y C -1.480 174.511 175.900 0.151 0.000 1.154 209 Y CA -2.251 56.035 58.100 0.310 0.000 1.055 209 Y CB 1.075 39.698 38.460 0.272 0.000 1.295 209 Y HN 0.647 nan 8.280 nan 0.000 0.465 210 I N 2.352 122.999 120.570 0.129 0.000 2.439 210 I HA 0.388 4.559 4.170 0.002 0.000 0.283 210 I C -0.985 175.126 176.117 -0.011 0.000 1.023 210 I CA -0.563 60.596 61.300 -0.236 0.000 1.100 210 I CB 1.266 38.926 38.000 -0.567 0.000 1.238 210 I HN 0.645 nan 8.210 nan 0.000 0.445 211 c N 6.599 125.229 118.600 0.050 0.000 2.463 211 c HA 0.600 5.171 4.570 0.002 0.000 0.380 211 c C 0.365 174.472 174.090 0.028 0.000 1.264 211 c CA -0.347 56.044 56.329 0.103 0.000 2.161 211 c CB 0.841 43.489 42.510 0.230 0.000 2.515 211 c HN 0.745 nan 8.230 nan 0.000 0.565 212 M N 2.132 121.764 119.600 0.054 0.000 2.690 212 M HA 0.440 4.921 4.480 0.002 0.000 0.302 212 M C -1.145 175.183 176.300 0.046 0.000 1.234 212 M CA -0.280 54.979 55.300 -0.068 0.000 0.853 212 M CB 1.939 34.424 32.600 -0.192 0.000 1.748 212 M HN 0.778 nan 8.290 nan 0.000 0.469 213 Q N 2.661 122.442 119.800 -0.031 0.000 2.709 213 Q HA 0.304 4.645 4.340 0.002 0.000 0.232 213 Q C -1.492 174.469 176.000 -0.066 0.000 0.856 213 Q CA -0.657 55.140 55.803 -0.009 0.000 0.788 213 Q CB 1.302 30.057 28.738 0.027 0.000 1.386 213 Q HN 0.679 nan 8.270 nan 0.000 0.453 214 R N 1.931 122.385 120.500 -0.077 0.000 2.458 214 R HA 0.129 4.470 4.340 0.002 0.000 0.303 214 R C -0.480 175.785 176.300 -0.058 0.000 1.013 214 R CA 0.869 56.923 56.100 -0.077 0.000 1.026 214 R CB 0.265 30.497 30.300 -0.114 0.000 0.948 214 R HN 0.485 nan 8.270 nan 0.000 0.417 215 T N 0.000 114.532 114.554 -0.037 0.000 3.816 215 T HA 0.000 4.351 4.350 0.002 0.000 0.228 215 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 215 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 215 T HN 0.000 nan 8.240 nan 0.000 0.658