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 2ovz_1_A DATA FIRST_RESID 110 DATA SEQUENCE FEGDLKWHHH NITYWIQNYS EDLPRAVIDD AFARAFALWS AVTPLTFTRV DATA SEQUENCE YSRDADIVIQ FGVAEHGDGY PFDGKDGLLA HAFPPGPGIQ GDAHFDDDEL DATA SEQUENCE WSLGKGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQGYSLFLVA AHQFGHALGL DATA SEQUENCE DHSSVPEALM YPMYRFTEGP PLHKDDVNGI RHLY 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 F HA 0.000 nan 4.527 nan 0.000 0.279 110 F C 0.000 175.677 175.800 -0.205 0.000 0.967 110 F CA 0.000 57.828 58.000 -0.287 0.000 1.383 110 F CB 0.000 38.707 39.000 -0.489 0.000 1.145 111 E N 2.115 122.315 120.200 0.000 0.000 2.303 111 E HA 0.248 4.599 4.350 0.001 0.000 0.211 111 E C 1.016 177.593 176.600 -0.039 0.000 1.223 111 E CA 0.136 56.524 56.400 -0.020 0.000 1.344 111 E CB -0.137 29.559 29.700 -0.007 0.000 1.299 111 E HN 0.349 nan 8.360 nan 0.000 0.441 112 G N 0.489 109.256 108.800 -0.055 0.000 2.539 112 G HA2 0.149 4.110 3.960 0.001 0.000 0.258 112 G HA3 0.149 4.110 3.960 0.001 0.000 0.258 112 G C 0.031 174.888 174.900 -0.072 0.000 1.202 112 G CA -0.388 44.669 45.100 -0.071 0.000 0.851 112 G HN 0.008 nan 8.290 nan 0.000 0.556 113 D N 0.788 121.141 120.400 -0.078 0.000 2.891 113 D HA 0.206 4.847 4.640 0.001 0.000 0.332 113 D C -0.010 176.234 176.300 -0.094 0.000 1.369 113 D CA 0.148 54.105 54.000 -0.072 0.000 0.827 113 D CB 0.759 41.529 40.800 -0.050 0.000 1.141 113 D HN 0.116 nan 8.370 nan 0.000 0.464 114 L N 0.636 121.777 121.223 -0.136 0.000 2.341 114 L HA 0.496 4.836 4.340 0.001 0.000 0.267 114 L C 0.179 176.915 176.870 -0.224 0.000 1.009 114 L CA -0.962 53.771 54.840 -0.178 0.000 0.819 114 L CB 2.278 44.200 42.059 -0.228 0.000 1.323 114 L HN -0.139 nan 8.230 nan 0.000 0.425 115 K N 0.050 120.334 120.400 -0.193 0.000 2.306 115 K HA 0.515 4.836 4.320 0.001 0.000 0.236 115 K C -1.494 175.059 176.600 -0.079 0.000 1.013 115 K CA -0.892 55.307 56.287 -0.147 0.000 0.857 115 K CB 1.216 33.612 32.500 -0.173 0.000 1.214 115 K HN 0.313 nan 8.250 nan 0.000 0.449 116 W N 1.083 122.551 121.300 0.280 0.000 2.218 116 W HA 0.182 4.843 4.660 0.001 0.000 0.326 116 W C 0.843 177.571 176.519 0.349 0.000 1.276 116 W CA -0.144 57.323 57.345 0.203 0.000 1.210 116 W CB 0.492 29.945 29.460 -0.012 0.000 1.143 116 W HN 0.659 nan 8.180 nan 0.000 0.563 117 H N 1.550 120.899 119.070 0.464 0.000 2.524 117 H HA 0.013 4.570 4.556 0.000 0.000 0.280 117 H C 0.057 175.579 175.328 0.323 0.000 1.018 117 H CA -0.112 56.126 56.048 0.316 0.000 1.165 117 H CB 0.042 29.937 29.762 0.222 0.000 1.411 117 H HN 0.323 nan 8.280 nan 0.000 0.569 118 H N -2.654 116.621 119.070 0.342 0.000 2.980 118 H HA 0.167 4.723 4.556 0.001 0.000 0.367 118 H C -0.534 174.926 175.328 0.220 0.000 1.206 118 H CA -0.781 55.356 56.048 0.147 0.000 1.126 118 H CB 0.787 30.593 29.762 0.072 0.000 1.838 118 H HN 0.228 nan 8.280 nan 0.000 0.552 119 H N 0.243 119.271 119.070 -0.071 0.000 2.648 119 H HA 0.024 4.581 4.556 0.000 0.000 0.265 119 H C 0.092 175.217 175.328 -0.338 0.000 0.961 119 H CA -0.123 55.779 56.048 -0.244 0.000 1.185 119 H CB 0.718 30.402 29.762 -0.130 0.000 1.449 119 H HN 0.519 nan 8.280 nan 0.000 0.523 120 N N 2.217 120.885 118.700 -0.053 0.000 2.868 120 N HA 0.081 4.821 4.740 0.001 0.000 0.252 120 N C -0.505 174.922 175.510 -0.139 0.000 1.130 120 N CA 0.006 52.987 53.050 -0.116 0.000 1.026 120 N CB 0.110 38.580 38.487 -0.028 0.000 1.335 120 N HN 0.243 nan 8.380 nan 0.000 0.516 121 I N 1.158 121.471 120.570 -0.427 0.000 2.519 121 I HA 0.122 4.292 4.170 0.001 0.000 0.287 121 I C 0.837 176.804 176.117 -0.250 0.000 1.047 121 I CA -0.368 60.669 61.300 -0.438 0.000 1.381 121 I CB 1.045 38.662 38.000 -0.638 0.000 1.417 121 I HN 0.386 nan 8.210 nan 0.000 0.540 122 T N 2.824 117.266 114.554 -0.186 0.000 2.885 122 T HA 0.664 5.015 4.350 0.001 0.000 0.285 122 T C -0.811 173.854 174.700 -0.058 0.000 1.019 122 T CA -0.691 61.331 62.100 -0.130 0.000 1.010 122 T CB 1.651 70.436 68.868 -0.138 0.000 1.022 122 T HN 0.503 nan 8.240 nan 0.000 0.466 123 Y N -0.531 119.641 120.300 -0.213 0.000 2.553 123 Y HA 0.819 5.370 4.550 0.001 0.000 0.347 123 Y C -1.765 174.135 175.900 -0.000 0.000 1.019 123 Y CA -2.263 55.755 58.100 -0.137 0.000 1.032 123 Y CB 1.427 39.726 38.460 -0.268 0.000 1.284 123 Y HN 0.941 nan 8.280 nan 0.000 0.466 124 W N 5.659 126.917 121.300 -0.070 0.000 2.715 124 W HA 0.671 5.331 4.660 0.000 0.000 0.331 124 W C -2.003 174.498 176.519 -0.030 0.000 1.031 124 W CA -2.476 54.771 57.345 -0.163 0.000 1.237 124 W CB 1.297 30.686 29.460 -0.119 0.000 1.378 124 W HN 0.635 nan 8.180 nan 0.000 0.454 125 I N 6.915 127.361 120.570 -0.208 0.000 2.311 125 I HA -0.027 4.144 4.170 0.001 0.000 0.297 125 I C 1.639 177.294 176.117 -0.770 0.000 1.131 125 I CA 0.226 61.318 61.300 -0.347 0.000 1.289 125 I CB 0.985 38.925 38.000 -0.100 0.000 1.446 125 I HN 0.653 nan 8.210 nan 0.000 0.524 126 Q N 5.679 124.859 119.800 -1.033 0.000 2.050 126 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 126 Q C 0.112 175.851 176.000 -0.435 0.000 0.980 126 Q CA 1.560 56.680 55.803 -1.139 0.000 0.840 126 Q CB 0.339 28.500 28.738 -0.963 0.000 0.898 126 Q HN 0.889 nan 8.270 nan 0.000 0.424 127 N N -2.910 115.616 118.700 -0.291 0.000 3.243 127 N HA 0.278 5.018 4.740 0.001 0.000 0.280 127 N C -1.751 173.684 175.510 -0.125 0.000 1.545 127 N CA -0.701 52.305 53.050 -0.074 0.000 0.854 127 N CB 0.378 38.904 38.487 0.065 0.000 1.612 127 N HN -0.017 nan 8.380 nan 0.000 0.577 128 Y N -1.424 118.932 120.300 0.093 0.000 2.633 128 Y HA 0.672 5.223 4.550 0.001 0.000 0.339 128 Y C 0.451 176.005 175.900 -0.576 0.000 1.045 128 Y CA -1.037 56.959 58.100 -0.174 0.000 1.098 128 Y CB 2.063 40.444 38.460 -0.132 0.000 1.296 128 Y HN 0.645 nan 8.280 nan 0.000 0.494 129 S N 0.209 115.283 115.700 -1.042 0.000 2.610 129 S HA 0.161 4.632 4.470 0.001 0.000 0.273 129 S C 0.509 174.942 174.600 -0.277 0.000 1.274 129 S CA -0.568 57.165 58.200 -0.778 0.000 1.023 129 S CB 0.566 63.181 63.200 -0.974 0.000 0.962 129 S HN 0.769 nan 8.310 nan 0.000 0.523 130 E N 1.689 121.816 120.200 -0.122 0.000 2.476 130 E HA 0.062 4.413 4.350 0.001 0.000 0.191 130 E C -0.187 176.388 176.600 -0.043 0.000 1.064 130 E CA 0.041 56.404 56.400 -0.062 0.000 0.866 130 E CB -0.011 29.676 29.700 -0.022 0.000 0.952 130 E HN 0.548 nan 8.360 nan 0.000 0.492 131 D N 0.818 121.199 120.400 -0.030 0.000 2.333 131 D HA 0.157 4.797 4.640 0.001 0.000 0.208 131 D C 0.417 176.711 176.300 -0.010 0.000 0.984 131 D CA 0.541 54.545 54.000 0.007 0.000 0.873 131 D CB 0.651 41.502 40.800 0.085 0.000 0.935 131 D HN 0.194 nan 8.370 nan 0.000 0.521 132 L N 0.138 121.332 121.223 -0.048 0.000 2.424 132 L HA 0.387 4.727 4.340 0.001 0.000 0.258 132 L C -2.544 174.274 176.870 -0.088 0.000 0.995 132 L CA -2.087 52.719 54.840 -0.056 0.000 0.821 132 L CB 2.584 44.612 42.059 -0.052 0.000 1.383 132 L HN -0.373 nan 8.230 nan 0.000 0.410 133 P HA 0.210 nan 4.420 nan 0.000 0.269 133 P C 0.136 177.353 177.300 -0.137 0.000 1.209 133 P CA -0.284 62.753 63.100 -0.105 0.000 0.776 133 P CB 0.681 32.337 31.700 -0.074 0.000 0.876 134 R N 2.117 122.472 120.500 -0.241 0.000 2.091 134 R HA -0.192 4.149 4.340 0.001 0.000 0.238 134 R C 2.013 178.255 176.300 -0.096 0.000 1.136 134 R CA 1.927 57.806 56.100 -0.369 0.000 0.959 134 R CB -0.917 28.973 30.300 -0.684 0.000 0.856 134 R HN 0.537 nan 8.270 nan 0.000 0.437 135 A N 0.577 123.357 122.820 -0.067 0.000 1.933 135 A HA -0.119 4.201 4.320 0.001 0.000 0.218 135 A C 2.340 179.928 177.584 0.008 0.000 1.175 135 A CA 1.426 53.464 52.037 0.001 0.000 0.628 135 A CB -0.435 18.561 19.000 -0.007 0.000 0.814 135 A HN 0.132 nan 8.150 nan 0.000 0.444 136 V N 0.538 120.436 119.914 -0.027 0.000 2.358 136 V HA -0.213 3.908 4.120 0.001 0.000 0.246 136 V C 2.422 178.473 176.094 -0.072 0.000 1.047 136 V CA 1.574 63.849 62.300 -0.041 0.000 1.035 136 V CB -0.619 31.174 31.823 -0.050 0.000 0.658 136 V HN 0.506 nan 8.190 nan 0.000 0.452 137 I N 0.344 120.867 120.570 -0.078 0.000 2.179 137 I HA -0.182 3.988 4.170 0.001 0.000 0.242 137 I C 2.329 178.335 176.117 -0.186 0.000 1.088 137 I CA 1.628 62.804 61.300 -0.207 0.000 1.357 137 I CB -1.360 36.652 38.000 0.021 0.000 1.051 137 I HN 0.341 nan 8.210 nan 0.000 0.409 138 D N 0.690 121.173 120.400 0.139 0.000 2.123 138 D HA -0.232 4.408 4.640 0.001 0.000 0.196 138 D C 1.852 178.288 176.300 0.227 0.000 0.992 138 D CA 1.623 55.800 54.000 0.295 0.000 0.833 138 D CB -0.335 40.652 40.800 0.313 0.000 0.954 138 D HN 0.404 nan 8.370 nan 0.000 0.455 139 D N 0.303 120.771 120.400 0.114 0.000 2.117 139 D HA -0.064 4.577 4.640 0.001 0.000 0.198 139 D C 1.975 178.321 176.300 0.076 0.000 0.982 139 D CA 1.500 55.557 54.000 0.094 0.000 0.828 139 D CB -0.010 40.811 40.800 0.034 0.000 0.967 139 D HN 0.081 nan 8.370 nan 0.000 0.464 140 A N -0.328 122.481 122.820 -0.018 0.000 1.883 140 A HA -0.122 4.198 4.320 0.001 0.000 0.217 140 A C 2.001 179.693 177.584 0.180 0.000 1.186 140 A CA 1.235 53.270 52.037 -0.003 0.000 0.624 140 A CB -1.105 17.789 19.000 -0.176 0.000 0.822 140 A HN 0.307 nan 8.150 nan 0.000 0.444 141 F N 0.152 120.199 119.950 0.161 0.000 2.134 141 F HA -0.038 4.489 4.527 0.001 0.000 0.299 141 F C 2.836 178.764 175.800 0.213 0.000 1.097 141 F CA 0.378 58.487 58.000 0.182 0.000 1.264 141 F CB -1.136 37.986 39.000 0.203 0.000 1.001 141 F HN 0.265 nan 8.300 nan 0.000 0.479 142 A N 0.162 123.251 122.820 0.447 0.000 1.933 142 A HA -0.184 4.137 4.320 0.001 0.000 0.218 142 A C 2.372 180.151 177.584 0.325 0.000 1.175 142 A CA 1.489 53.763 52.037 0.394 0.000 0.628 142 A CB -0.636 18.567 19.000 0.338 0.000 0.814 142 A HN 0.311 nan 8.150 nan 0.000 0.444 143 R N -0.666 120.002 120.500 0.280 0.000 2.115 143 R HA -0.001 4.340 4.340 0.001 0.000 0.230 143 R C 2.441 179.012 176.300 0.452 0.000 1.111 143 R CA 1.001 57.265 56.100 0.273 0.000 0.976 143 R CB -0.380 29.957 30.300 0.062 0.000 0.870 143 R HN 0.516 nan 8.270 nan 0.000 0.445 144 A N 0.701 123.794 122.820 0.455 0.000 1.898 144 A HA -0.133 4.187 4.320 0.001 0.000 0.216 144 A C 1.791 179.456 177.584 0.136 0.000 1.181 144 A CA 1.105 53.264 52.037 0.203 0.000 0.620 144 A CB -0.488 18.563 19.000 0.085 0.000 0.819 144 A HN 0.155 nan 8.150 nan 0.000 0.442 145 F N 0.275 120.317 119.950 0.152 0.000 2.146 145 F HA -0.052 4.475 4.527 0.000 0.000 0.298 145 F C 2.806 178.613 175.800 0.012 0.000 1.096 145 F CA 0.678 58.541 58.000 -0.229 0.000 1.275 145 F CB -0.789 37.812 39.000 -0.665 0.000 1.008 145 F HN 0.250 nan 8.300 nan 0.000 0.480 146 A N 0.151 123.153 122.820 0.303 0.000 2.032 146 A HA -0.182 4.138 4.320 0.001 0.000 0.221 146 A C 2.275 179.964 177.584 0.175 0.000 1.165 146 A CA 1.496 53.688 52.037 0.258 0.000 0.645 146 A CB -1.151 17.973 19.000 0.207 0.000 0.807 146 A HN 0.426 nan 8.150 nan 0.000 0.453 147 L N -2.764 118.496 121.223 0.060 0.000 2.083 147 L HA -0.223 4.118 4.340 0.001 0.000 0.209 147 L C 2.566 179.342 176.870 -0.158 0.000 1.083 147 L CA 1.472 56.221 54.840 -0.152 0.000 0.752 147 L CB -0.498 41.292 42.059 -0.447 0.000 0.899 147 L HN 0.659 nan 8.230 nan 0.000 0.433 148 W N -0.479 120.912 121.300 0.151 0.000 2.494 148 W HA -0.099 4.561 4.660 0.001 0.000 0.286 148 W C 2.957 179.624 176.519 0.247 0.000 1.218 148 W CA 0.740 58.199 57.345 0.191 0.000 1.313 148 W CB -0.445 29.142 29.460 0.212 0.000 1.105 148 W HN 0.121 nan 8.180 nan 0.000 0.561 149 S N 0.495 116.538 115.700 0.571 0.000 2.474 149 S HA -0.034 4.436 4.470 0.001 0.000 0.235 149 S C 1.811 176.536 174.600 0.209 0.000 0.997 149 S CA 0.949 59.370 58.200 0.368 0.000 0.949 149 S CB -0.588 62.843 63.200 0.386 0.000 0.766 149 S HN 0.135 nan 8.310 nan 0.000 0.517 150 A N 1.312 124.244 122.820 0.187 0.000 2.066 150 A HA 0.227 4.548 4.320 0.001 0.000 0.218 150 A C 2.019 179.664 177.584 0.102 0.000 1.157 150 A CA 1.172 53.279 52.037 0.116 0.000 0.670 150 A CB -0.526 18.522 19.000 0.081 0.000 0.804 150 A HN 1.212 nan 8.150 nan 0.000 0.453 151 V N -3.126 116.868 119.914 0.134 0.000 3.276 151 V HA 0.355 4.476 4.120 0.001 0.000 0.319 151 V C 0.258 176.438 176.094 0.142 0.000 1.427 151 V CA 0.573 62.949 62.300 0.126 0.000 1.102 151 V CB -0.934 30.968 31.823 0.131 0.000 1.020 151 V HN 0.555 nan 8.190 nan 0.000 0.456 152 T N -3.333 111.301 114.554 0.133 0.000 2.816 152 T HA 0.578 4.929 4.350 0.001 0.000 0.299 152 T C -2.677 172.033 174.700 0.017 0.000 1.230 152 T CA -0.824 61.327 62.100 0.086 0.000 1.007 152 T CB 1.819 70.740 68.868 0.089 0.000 1.289 152 T HN -0.002 nan 8.240 nan 0.000 0.508 153 P HA 0.263 nan 4.420 nan 0.000 0.253 153 P C 0.184 177.394 177.300 -0.150 0.000 1.260 153 P CA -0.220 62.861 63.100 -0.032 0.000 0.800 153 P CB -0.012 31.737 31.700 0.082 0.000 1.162 154 L N 0.740 121.786 121.223 -0.294 0.000 2.439 154 L HA 0.221 4.561 4.340 0.001 0.000 0.269 154 L C 1.110 177.693 176.870 -0.479 0.000 1.179 154 L CA 0.272 54.815 54.840 -0.495 0.000 0.828 154 L CB 0.426 42.111 42.059 -0.623 0.000 1.106 154 L HN 0.030 nan 8.230 nan 0.000 0.467 155 T N -1.232 112.917 114.554 -0.674 0.000 2.907 155 T HA 0.687 5.037 4.350 0.001 0.000 0.292 155 T C -0.806 173.339 174.700 -0.925 0.000 1.043 155 T CA -0.665 61.118 62.100 -0.528 0.000 1.003 155 T CB 1.521 70.249 68.868 -0.234 0.000 1.084 155 T HN 0.160 nan 8.240 nan 0.000 0.483 156 F N 0.676 120.541 119.950 -0.142 0.000 2.536 156 F HA 0.569 5.096 4.527 0.001 0.000 0.322 156 F C 0.204 175.955 175.800 -0.082 0.000 1.144 156 F CA -0.653 57.195 58.000 -0.254 0.000 0.924 156 F CB 2.581 41.249 39.000 -0.552 0.000 1.181 156 F HN 0.645 nan 8.300 nan 0.000 0.438 157 T N 2.904 117.480 114.554 0.036 0.000 2.812 157 T HA 0.369 4.720 4.350 0.001 0.000 0.282 157 T C -0.274 174.238 174.700 -0.313 0.000 0.990 157 T CA -0.787 61.286 62.100 -0.044 0.000 0.960 157 T CB 1.505 70.323 68.868 -0.082 0.000 0.948 157 T HN 0.526 nan 8.240 nan 0.000 0.438 158 R N 2.755 122.945 120.500 -0.517 0.000 2.442 158 R HA 0.479 4.819 4.340 0.001 0.000 0.291 158 R C -0.043 175.881 176.300 -0.626 0.000 1.069 158 R CA -0.234 55.225 56.100 -1.067 0.000 1.022 158 R CB 0.176 30.025 30.300 -0.752 0.000 0.976 158 R HN 0.581 nan 8.270 nan 0.000 0.443 159 V N 2.320 121.831 119.914 -0.673 0.000 3.164 159 V HA 0.551 4.671 4.120 0.001 0.000 0.313 159 V C -1.366 174.289 176.094 -0.732 0.000 1.188 159 V CA -0.899 61.115 62.300 -0.476 0.000 1.058 159 V CB 1.825 33.491 31.823 -0.261 0.000 1.110 159 V HN 0.783 nan 8.190 nan 0.000 0.453 160 Y N 0.966 121.143 120.300 -0.205 0.000 2.470 160 Y HA 0.803 5.354 4.550 0.001 0.000 0.352 160 Y C 0.284 175.776 175.900 -0.681 0.000 0.967 160 Y CA 0.138 58.028 58.100 -0.350 0.000 1.121 160 Y CB 0.924 39.326 38.460 -0.096 0.000 1.149 160 Y HN 0.958 nan 8.280 nan 0.000 0.641 161 S N 0.571 115.704 115.700 -0.945 0.000 2.552 161 S HA 0.370 4.840 4.470 0.001 0.000 0.272 161 S C 0.434 174.542 174.600 -0.820 0.000 1.150 161 S CA -0.992 56.722 58.200 -0.810 0.000 0.849 161 S CB 1.104 64.083 63.200 -0.367 0.000 1.113 161 S HN 0.492 nan 8.310 nan 0.000 0.458 162 R N 1.703 121.838 120.500 -0.608 0.000 2.328 162 R HA 0.056 4.397 4.340 0.001 0.000 0.207 162 R C -0.066 176.203 176.300 -0.052 0.000 1.056 162 R CA 0.587 56.577 56.100 -0.183 0.000 1.016 162 R CB -0.853 29.424 30.300 -0.039 0.000 0.872 162 R HN 0.593 nan 8.270 nan 0.000 0.471 163 D N 1.681 122.008 120.400 -0.122 0.000 2.363 163 D HA 0.077 4.717 4.640 0.001 0.000 0.226 163 D C 0.503 176.777 176.300 -0.042 0.000 1.020 163 D CA 0.349 54.309 54.000 -0.067 0.000 0.892 163 D CB 0.179 40.925 40.800 -0.091 0.000 0.900 163 D HN 0.256 nan 8.370 nan 0.000 0.531 164 A N 1.044 123.850 122.820 -0.023 0.000 2.425 164 A HA 0.014 4.334 4.320 0.001 0.000 0.242 164 A C 1.116 178.726 177.584 0.044 0.000 1.077 164 A CA -0.173 51.867 52.037 0.005 0.000 0.781 164 A CB 0.642 19.692 19.000 0.083 0.000 1.020 164 A HN -0.097 nan 8.150 nan 0.000 0.494 165 D N 0.586 120.967 120.400 -0.031 0.000 2.103 165 D HA -0.029 4.612 4.640 0.001 0.000 0.199 165 D C 0.334 176.688 176.300 0.090 0.000 0.978 165 D CA 1.547 55.502 54.000 -0.075 0.000 0.829 165 D CB -0.043 40.428 40.800 -0.550 0.000 0.981 165 D HN 0.548 nan 8.370 nan 0.000 0.464 166 I N 1.816 122.431 120.570 0.074 0.000 2.359 166 I HA 0.133 4.303 4.170 0.001 0.000 0.284 166 I C -0.535 175.709 176.117 0.212 0.000 1.018 166 I CA -0.551 60.858 61.300 0.181 0.000 1.173 166 I CB 2.155 40.245 38.000 0.151 0.000 1.326 166 I HN -0.356 nan 8.210 nan 0.000 0.462 167 V N 7.681 127.730 119.914 0.226 0.000 2.407 167 V HA 0.389 4.509 4.120 0.001 0.000 0.278 167 V C 0.258 176.427 176.094 0.124 0.000 1.037 167 V CA -0.340 62.081 62.300 0.202 0.000 0.900 167 V CB 1.531 33.506 31.823 0.253 0.000 0.983 167 V HN 0.477 nan 8.190 nan 0.000 0.459 168 I N 5.961 126.521 120.570 -0.016 0.000 2.377 168 I HA 0.561 4.731 4.170 0.001 0.000 0.293 168 I C -0.062 175.962 176.117 -0.156 0.000 0.987 168 I CA -0.248 61.014 61.300 -0.063 0.000 1.185 168 I CB 1.490 39.325 38.000 -0.275 0.000 1.341 168 I HN 0.788 nan 8.210 nan 0.000 0.455 169 Q N 5.436 125.202 119.800 -0.057 0.000 2.377 169 Q HA 0.542 4.882 4.340 0.001 0.000 0.279 169 Q C -1.967 173.984 176.000 -0.081 0.000 1.049 169 Q CA -0.789 54.962 55.803 -0.087 0.000 0.825 169 Q CB 2.119 30.792 28.738 -0.109 0.000 1.401 169 Q HN 0.384 nan 8.270 nan 0.000 0.404 170 F N 0.709 120.689 119.950 0.049 0.000 2.420 170 F HA 0.822 5.349 4.527 0.001 0.000 0.342 170 F C 0.763 176.613 175.800 0.083 0.000 1.113 170 F CA 0.151 58.211 58.000 0.100 0.000 1.059 170 F CB 2.254 41.289 39.000 0.057 0.000 1.128 170 F HN 0.784 nan 8.300 nan 0.000 0.475 171 G N 0.879 109.836 108.800 0.262 0.000 2.725 171 G HA2 0.693 4.654 3.960 0.001 0.000 0.288 171 G HA3 0.693 4.654 3.960 0.001 0.000 0.288 171 G C -1.834 173.238 174.900 0.288 0.000 1.399 171 G CA -0.920 44.310 45.100 0.218 0.000 0.859 171 G HN 0.735 nan 8.290 nan 0.000 0.479 172 V N -2.935 117.163 119.914 0.307 0.000 2.841 172 V HA 0.887 5.007 4.120 0.001 0.000 0.310 172 V C 0.843 177.155 176.094 0.364 0.000 1.090 172 V CA 0.397 62.889 62.300 0.320 0.000 0.930 172 V CB 0.572 32.516 31.823 0.201 0.000 1.014 172 V HN 2.890 nan 8.190 nan 0.000 0.425 173 A N 3.218 126.270 122.820 0.388 0.000 5.584 173 A HA -0.211 4.110 4.320 0.001 0.000 0.303 173 A C 0.335 178.131 177.584 0.352 0.000 1.923 173 A CA 1.536 53.757 52.037 0.308 0.000 0.717 173 A CB -2.171 16.946 19.000 0.195 0.000 1.281 173 A HN 1.492 nan 8.150 nan 0.000 0.379 174 E N 1.893 122.220 120.200 0.211 0.000 2.376 174 E HA 0.440 4.790 4.350 0.001 0.000 0.266 174 E C 0.580 177.299 176.600 0.198 0.000 1.009 174 E CA 0.785 57.258 56.400 0.122 0.000 0.902 174 E CB 0.143 29.870 29.700 0.045 0.000 0.972 174 E HN 0.734 nan 8.360 nan 0.000 0.439 175 H N 1.670 120.771 119.070 0.052 0.000 2.750 175 H HA 0.375 4.931 4.556 0.001 0.000 0.239 175 H C 0.838 176.194 175.328 0.046 0.000 1.210 175 H CA -0.105 55.977 56.048 0.058 0.000 0.936 175 H CB 0.206 30.009 29.762 0.068 0.000 2.074 175 H HN 0.695 nan 8.280 nan 0.000 0.622 176 G N 1.559 110.316 108.800 -0.072 0.000 2.339 176 G HA2 -0.273 3.688 3.960 0.001 0.000 0.209 176 G HA3 -0.273 3.688 3.960 0.001 0.000 0.209 176 G C -0.107 174.759 174.900 -0.058 0.000 1.015 176 G CA 0.125 45.205 45.100 -0.034 0.000 0.635 176 G HN 0.672 nan 8.290 nan 0.000 0.499 177 D N 0.019 120.350 120.400 -0.114 0.000 2.442 177 D HA 0.567 5.207 4.640 0.001 0.000 0.254 177 D C 1.282 177.506 176.300 -0.127 0.000 1.069 177 D CA -0.028 53.968 54.000 -0.006 0.000 1.017 177 D CB 0.662 41.645 40.800 0.304 0.000 1.172 177 D HN 0.574 nan 8.370 nan 0.000 0.561 178 G N -1.135 107.549 108.800 -0.193 0.000 3.234 178 G HA2 0.084 4.045 3.960 0.001 0.000 0.221 178 G HA3 0.084 4.045 3.960 0.001 0.000 0.221 178 G C -0.697 173.699 174.900 -0.841 0.000 1.229 178 G CA -0.049 44.743 45.100 -0.514 0.000 0.909 178 G HN 0.388 nan 8.290 nan 0.000 0.510 179 Y N 0.567 120.782 120.300 -0.142 0.000 2.592 179 Y HA 0.294 4.844 4.550 0.001 0.000 0.354 179 Y C -2.221 173.496 175.900 -0.305 0.000 1.063 179 Y CA -2.623 55.348 58.100 -0.214 0.000 1.205 179 Y CB 1.531 39.826 38.460 -0.275 0.000 1.106 179 Y HN 0.008 nan 8.280 nan 0.000 0.649 180 P HA 0.084 nan 4.420 nan 0.000 0.272 180 P C -0.399 176.938 177.300 0.062 0.000 1.230 180 P CA -0.023 63.064 63.100 -0.022 0.000 0.788 180 P CB 1.148 32.858 31.700 0.018 0.000 0.949 181 F N 1.193 121.341 119.950 0.329 0.000 2.380 181 F HA 0.114 4.642 4.527 0.001 0.000 0.325 181 F C 1.620 177.492 175.800 0.120 0.000 1.136 181 F CA 0.034 58.154 58.000 0.200 0.000 1.171 181 F CB 0.084 39.184 39.000 0.168 0.000 1.230 181 F HN 0.309 nan 8.300 nan 0.000 0.554 182 D N -0.825 119.760 120.400 0.308 0.000 2.388 182 D HA 0.349 4.989 4.640 0.001 0.000 0.221 182 D C 0.973 177.342 176.300 0.114 0.000 1.133 182 D CA 0.381 54.478 54.000 0.162 0.000 0.831 182 D CB -0.071 40.794 40.800 0.108 0.000 0.962 182 D HN 0.741 nan 8.370 nan 0.000 0.502 183 G N 0.901 109.777 108.800 0.125 0.000 2.542 183 G HA2 -0.277 3.683 3.960 0.001 0.000 0.235 183 G HA3 -0.277 3.683 3.960 0.001 0.000 0.235 183 G C -0.336 174.566 174.900 0.003 0.000 1.286 183 G CA -0.366 44.772 45.100 0.062 0.000 0.904 183 G HN 0.518 nan 8.290 nan 0.000 0.577 184 K N 1.983 122.378 120.400 -0.008 0.000 2.491 184 K HA 0.357 4.677 4.320 0.001 0.000 0.279 184 K C 0.951 177.534 176.600 -0.028 0.000 1.026 184 K CA 1.457 57.725 56.287 -0.031 0.000 1.070 184 K CB -0.347 32.142 32.500 -0.018 0.000 0.887 184 K HN 0.823 nan 8.250 nan 0.000 0.481 185 D N 1.954 122.324 120.400 -0.049 0.000 3.841 185 D HA -0.252 4.388 4.640 0.001 0.000 0.276 185 D C 0.827 177.076 176.300 -0.085 0.000 2.088 185 D CA 1.736 55.710 54.000 -0.044 0.000 1.152 185 D CB -1.136 39.685 40.800 0.035 0.000 0.944 185 D HN 0.876 nan 8.370 nan 0.000 1.144 186 G N -0.474 108.291 108.800 -0.058 0.000 2.543 186 G HA2 -0.244 3.716 3.960 0.001 0.000 0.286 186 G HA3 -0.244 3.716 3.960 0.001 0.000 0.286 186 G C -0.023 174.829 174.900 -0.081 0.000 1.153 186 G CA 0.578 45.653 45.100 -0.043 0.000 0.968 186 G HN 1.145 nan 8.290 nan 0.000 0.544 187 L N 2.143 123.354 121.223 -0.021 0.000 2.418 187 L HA 0.551 4.891 4.340 0.001 0.000 0.274 187 L C 1.492 178.330 176.870 -0.053 0.000 1.135 187 L CA 0.549 55.397 54.840 0.014 0.000 0.870 187 L CB 0.596 42.746 42.059 0.151 0.000 1.154 187 L HN 0.511 nan 8.230 nan 0.000 0.462 188 L N 5.107 126.247 121.223 -0.138 0.000 2.298 188 L HA 0.493 4.833 4.340 0.001 0.000 0.209 188 L C 0.823 177.648 176.870 -0.075 0.000 1.084 188 L CA 0.553 55.257 54.840 -0.228 0.000 0.816 188 L CB -0.408 41.437 42.059 -0.355 0.000 0.967 188 L HN 0.831 nan 8.230 nan 0.000 0.460 189 A N -1.020 121.813 122.820 0.022 0.000 2.490 189 A HA 0.585 4.905 4.320 0.001 0.000 0.292 189 A C -1.623 176.040 177.584 0.132 0.000 1.047 189 A CA -0.630 51.428 52.037 0.035 0.000 0.632 189 A CB 0.883 19.625 19.000 -0.430 0.000 1.323 189 A HN 0.290 nan 8.150 nan 0.000 0.448 190 H N -1.133 117.898 119.070 -0.064 0.000 3.042 190 H HA 0.866 5.422 4.556 0.001 0.000 0.346 190 H C -0.961 174.240 175.328 -0.211 0.000 1.294 190 H CA -0.392 55.528 56.048 -0.214 0.000 1.141 190 H CB 1.145 30.688 29.762 -0.364 0.000 1.872 190 H HN 2.002 nan 8.280 nan 0.000 0.541 191 A N 1.522 124.227 122.820 -0.192 0.000 2.539 191 A HA 0.623 4.944 4.320 0.001 0.000 0.296 191 A C -1.867 175.700 177.584 -0.028 0.000 1.073 191 A CA -0.754 51.220 52.037 -0.105 0.000 0.700 191 A CB 1.520 20.531 19.000 0.017 0.000 1.296 191 A HN 0.357 nan 8.150 nan 0.000 0.405 192 F N 1.952 121.927 119.950 0.043 0.000 2.399 192 F HA 0.532 5.060 4.527 0.000 0.000 0.334 192 F C -1.666 174.119 175.800 -0.024 0.000 1.097 192 F CA -2.163 55.812 58.000 -0.042 0.000 1.076 192 F CB 1.245 40.137 39.000 -0.180 0.000 1.162 192 F HN 0.332 nan 8.300 nan 0.000 0.495 193 P HA 0.089 nan 4.420 nan 0.000 0.271 193 P C -2.698 174.502 177.300 -0.167 0.000 1.233 193 P CA -1.241 61.839 63.100 -0.034 0.000 0.789 193 P CB -0.079 31.577 31.700 -0.074 0.000 0.951 194 P HA 0.167 nan 4.420 nan 0.000 0.266 194 P C 0.352 177.217 177.300 -0.726 0.000 1.186 194 P CA 1.364 63.809 63.100 -1.092 0.000 0.767 194 P CB -0.166 30.708 31.700 -1.378 0.000 0.820 195 G N 1.942 110.274 108.800 -0.781 0.000 2.361 195 G HA2 0.221 4.181 3.960 0.001 0.000 0.305 195 G HA3 0.221 4.181 3.960 0.001 0.000 0.305 195 G C -3.349 171.519 174.900 -0.054 0.000 1.367 195 G CA -0.879 44.039 45.100 -0.305 0.000 0.951 195 G HN 0.360 nan 8.290 nan 0.000 0.615 196 P HA 0.543 nan 4.420 nan 0.000 0.276 196 P C 1.131 178.445 177.300 0.023 0.000 1.261 196 P CA 1.400 64.535 63.100 0.059 0.000 0.800 196 P CB 1.159 32.876 31.700 0.028 0.000 1.066 197 G N 1.114 109.938 108.800 0.039 0.000 2.527 197 G HA2 -0.348 3.613 3.960 0.001 0.000 0.268 197 G HA3 -0.348 3.613 3.960 0.001 0.000 0.268 197 G C 0.866 175.758 174.900 -0.013 0.000 1.175 197 G CA 0.205 45.307 45.100 0.003 0.000 0.962 197 G HN 0.565 nan 8.290 nan 0.000 0.560 198 I N 1.664 122.161 120.570 -0.122 0.000 2.756 198 I HA -0.019 4.151 4.170 0.001 0.000 0.262 198 I C 0.997 176.941 176.117 -0.288 0.000 1.225 198 I CA 0.843 61.995 61.300 -0.247 0.000 1.472 198 I CB -0.344 37.352 38.000 -0.507 0.000 1.094 198 I HN 0.408 nan 8.210 nan 0.000 0.454 199 Q N 0.897 120.591 119.800 -0.176 0.000 2.315 199 Q HA 0.078 4.418 4.340 0.001 0.000 0.289 199 Q C 1.146 177.234 176.000 0.147 0.000 1.044 199 Q CA 1.166 56.943 55.803 -0.043 0.000 0.920 199 Q CB 0.386 29.076 28.738 -0.080 0.000 1.214 199 Q HN 0.596 nan 8.270 nan 0.000 0.392 200 G N 2.695 111.640 108.800 0.240 0.000 2.253 200 G HA2 -0.228 3.732 3.960 0.001 0.000 0.251 200 G HA3 -0.228 3.732 3.960 0.001 0.000 0.251 200 G C -0.176 174.942 174.900 0.363 0.000 0.998 200 G CA 0.202 45.570 45.100 0.446 0.000 0.621 200 G HN 0.586 nan 8.290 nan 0.000 0.524 201 D N 1.118 121.677 120.400 0.266 0.000 2.362 201 D HA 0.596 5.236 4.640 0.001 0.000 0.242 201 D C 0.512 176.905 176.300 0.155 0.000 1.132 201 D CA 1.082 55.210 54.000 0.215 0.000 0.907 201 D CB 1.321 42.220 40.800 0.166 0.000 1.195 201 D HN 0.885 nan 8.370 nan 0.000 0.429 202 A N 2.229 125.134 122.820 0.142 0.000 2.319 202 A HA 0.468 4.789 4.320 0.001 0.000 0.310 202 A C -0.979 176.632 177.584 0.046 0.000 1.152 202 A CA -0.638 51.395 52.037 -0.007 0.000 0.783 202 A CB 0.573 19.642 19.000 0.116 0.000 1.184 202 A HN 0.664 nan 8.150 nan 0.000 0.474 203 H N 0.955 119.815 119.070 -0.349 0.000 2.469 203 H HA 0.573 5.130 4.556 0.001 0.000 0.342 203 H C -1.547 173.537 175.328 -0.406 0.000 1.115 203 H CA -0.505 55.404 56.048 -0.231 0.000 1.204 203 H CB 1.791 31.457 29.762 -0.160 0.000 1.492 203 H HN 0.573 nan 8.280 nan 0.000 0.499 204 F N 0.979 120.851 119.950 -0.131 0.000 2.482 204 F HA 0.086 4.614 4.527 0.001 0.000 0.331 204 F C 0.277 175.870 175.800 -0.345 0.000 1.115 204 F CA -1.045 56.769 58.000 -0.310 0.000 0.955 204 F CB 1.369 39.876 39.000 -0.821 0.000 1.136 204 F HN 0.516 nan 8.300 nan 0.000 0.452 205 D N 2.433 122.452 120.400 -0.635 0.000 2.342 205 D HA -0.023 4.617 4.640 0.001 0.000 0.260 205 D C 0.646 177.006 176.300 0.100 0.000 1.278 205 D CA 0.364 53.809 54.000 -0.926 0.000 0.910 205 D CB 0.489 40.596 40.800 -1.156 0.000 1.079 205 D HN 0.481 nan 8.370 nan 0.000 0.496 206 D N 2.358 122.899 120.400 0.235 0.000 2.363 206 D HA -0.082 4.559 4.640 0.001 0.000 0.226 206 D C 0.616 177.013 176.300 0.161 0.000 1.020 206 D CA 0.247 54.476 54.000 0.382 0.000 0.892 206 D CB 0.288 41.281 40.800 0.322 0.000 0.900 206 D HN 0.349 nan 8.370 nan 0.000 0.531 207 D N 0.057 120.488 120.400 0.050 0.000 2.355 207 D HA -0.026 4.615 4.640 0.001 0.000 0.218 207 D C 0.351 176.597 176.300 -0.090 0.000 1.004 207 D CA 0.420 54.420 54.000 0.001 0.000 0.880 207 D CB 0.305 41.113 40.800 0.014 0.000 0.911 207 D HN 0.292 nan 8.370 nan 0.000 0.528 208 E N 0.398 120.479 120.200 -0.200 0.000 2.318 208 E HA 0.162 4.513 4.350 0.001 0.000 0.265 208 E C -0.035 176.280 176.600 -0.475 0.000 1.069 208 E CA -0.840 55.301 56.400 -0.432 0.000 0.893 208 E CB 1.538 30.695 29.700 -0.905 0.000 1.076 208 E HN -0.026 nan 8.360 nan 0.000 0.414 209 L N 2.486 123.474 121.223 -0.391 0.000 2.282 209 L HA 0.243 4.584 4.340 0.001 0.000 0.287 209 L C -1.246 175.427 176.870 -0.329 0.000 1.075 209 L CA -0.224 54.457 54.840 -0.265 0.000 0.839 209 L CB -0.094 41.858 42.059 -0.179 0.000 1.219 209 L HN 0.352 nan 8.230 nan 0.000 0.434 210 W N 4.723 126.045 121.300 0.036 0.000 2.316 210 W HA 0.581 5.242 4.660 0.000 0.000 0.311 210 W C 0.814 177.334 176.519 0.003 0.000 1.217 210 W CA 0.039 57.412 57.345 0.047 0.000 1.199 210 W CB 1.446 30.935 29.460 0.048 0.000 1.202 210 W HN 0.673 nan 8.180 nan 0.000 0.528 211 S N 2.127 117.990 115.700 0.272 0.000 3.121 211 S HA 0.804 5.275 4.470 0.001 0.000 0.324 211 S C -1.491 173.208 174.600 0.165 0.000 1.192 211 S CA -0.584 57.696 58.200 0.133 0.000 0.937 211 S CB 0.325 63.536 63.200 0.019 0.000 1.336 211 S HN 0.356 nan 8.310 nan 0.000 0.664 212 L N 0.485 121.762 121.223 0.091 0.000 2.469 212 L HA 0.674 5.014 4.340 0.001 0.000 0.256 212 L C 0.676 177.574 176.870 0.047 0.000 1.006 212 L CA -0.227 54.692 54.840 0.132 0.000 0.832 212 L CB 1.543 43.660 42.059 0.096 0.000 1.421 212 L HN 1.098 nan 8.230 nan 0.000 0.410 213 G N 1.280 110.170 108.800 0.150 0.000 2.633 213 G HA2 -0.248 3.712 3.960 0.001 0.000 0.263 213 G HA3 -0.248 3.712 3.960 0.001 0.000 0.263 213 G C -0.336 174.158 174.900 -0.675 0.000 1.310 213 G CA -0.172 44.950 45.100 0.037 0.000 0.914 213 G HN 0.624 nan 8.290 nan 0.000 0.569 214 K N 0.740 120.826 120.400 -0.524 0.000 2.336 214 K HA 0.501 4.821 4.320 0.001 0.000 0.262 214 K C 0.810 177.185 176.600 -0.375 0.000 0.992 214 K CA 0.863 56.801 56.287 -0.583 0.000 0.927 214 K CB 0.324 32.712 32.500 -0.188 0.000 0.956 214 K HN 2.154 nan 8.250 nan 0.000 0.495 392 G N -0.052 108.527 108.800 -0.369 0.000 2.710 392 G HA2 -0.108 3.853 3.960 0.001 0.000 0.668 392 G HA3 -0.108 3.853 3.960 0.001 0.000 0.668 392 G C -1.760 172.792 174.900 -0.580 0.000 1.320 392 G CA -0.361 44.489 45.100 -0.418 0.000 0.860 392 G HN 0.600 nan 8.290 nan 0.000 0.538 393 Y N -0.048 120.061 120.300 -0.319 0.000 2.409 393 Y HA 0.636 5.187 4.550 0.001 0.000 0.339 393 Y C 0.993 176.971 175.900 0.130 0.000 1.033 393 Y CA 0.036 57.943 58.100 -0.321 0.000 1.094 393 Y CB 2.232 40.253 38.460 -0.732 0.000 1.210 393 Y HN 0.764 nan 8.280 nan 0.000 0.456 394 S N 3.528 119.543 115.700 0.524 0.000 2.443 394 S HA 0.024 4.494 4.470 0.001 0.000 0.284 394 S C 1.039 176.010 174.600 0.619 0.000 1.206 394 S CA -0.605 57.939 58.200 0.573 0.000 1.074 394 S CB 0.013 63.627 63.200 0.689 0.000 0.963 394 S HN 0.734 nan 8.310 nan 0.000 0.501 395 L N 7.078 128.611 121.223 0.516 0.000 2.131 395 L HA 0.062 4.402 4.340 0.001 0.000 0.210 395 L C 1.666 178.628 176.870 0.153 0.000 1.092 395 L CA 1.897 56.862 54.840 0.208 0.000 0.759 395 L CB -1.004 41.009 42.059 -0.078 0.000 0.903 395 L HN 0.846 nan 8.230 nan 0.000 0.435 396 F N -0.175 119.824 119.950 0.081 0.000 2.051 396 F HA -0.229 4.299 4.527 0.001 0.000 0.296 396 F C 2.035 177.886 175.800 0.085 0.000 1.122 396 F CA 2.009 60.039 58.000 0.050 0.000 1.201 396 F CB -0.618 38.425 39.000 0.072 0.000 0.978 396 F HN 0.044 nan 8.300 nan 0.000 0.472 397 L N -0.465 120.737 121.223 -0.035 0.000 2.017 397 L HA -0.211 4.130 4.340 0.001 0.000 0.208 397 L C 2.422 179.309 176.870 0.029 0.000 1.073 397 L CA 1.232 55.982 54.840 -0.150 0.000 0.745 397 L CB -1.030 41.086 42.059 0.095 0.000 0.894 397 L HN 0.051 nan 8.230 nan 0.000 0.432 398 V N 0.239 120.308 119.914 0.259 0.000 2.343 398 V HA -0.294 3.826 4.120 0.001 0.000 0.247 398 V C 2.793 178.944 176.094 0.095 0.000 1.051 398 V CA 1.806 64.264 62.300 0.263 0.000 1.036 398 V CB -0.949 31.145 31.823 0.453 0.000 0.654 398 V HN 0.479 nan 8.190 nan 0.000 0.451 399 A N 0.151 122.973 122.820 0.004 0.000 1.877 399 A HA -0.149 4.172 4.320 0.001 0.000 0.216 399 A C 2.466 179.575 177.584 -0.793 0.000 1.186 399 A CA 2.207 53.996 52.037 -0.412 0.000 0.620 399 A CB -0.912 17.872 19.000 -0.360 0.000 0.822 399 A HN 0.582 nan 8.150 nan 0.000 0.443 400 A N -0.956 121.610 122.820 -0.424 0.000 1.908 400 A HA -0.241 4.079 4.320 0.001 0.000 0.218 400 A C 2.022 179.668 177.584 0.103 0.000 1.181 400 A CA 2.279 54.203 52.037 -0.189 0.000 0.627 400 A CB -0.949 17.797 19.000 -0.423 0.000 0.818 400 A HN 0.817 nan 8.150 nan 0.000 0.445 401 H N -0.914 118.114 119.070 -0.070 0.000 2.293 401 H HA -0.119 4.437 4.556 0.001 0.000 0.300 401 H C 2.282 177.553 175.328 -0.096 0.000 1.082 401 H CA 1.995 58.033 56.048 -0.016 0.000 1.308 401 H CB 0.011 29.770 29.762 -0.004 0.000 1.375 401 H HN 0.359 nan 8.280 nan 0.000 0.495 402 Q N -0.230 119.564 119.800 -0.009 0.000 2.096 402 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 402 Q C 2.161 178.164 176.000 0.005 0.000 0.982 402 Q CA 1.146 56.906 55.803 -0.071 0.000 0.850 402 Q CB -0.442 28.093 28.738 -0.337 0.000 0.901 402 Q HN 0.500 nan 8.270 nan 0.000 0.422 403 F N 0.146 120.049 119.950 -0.080 0.000 2.293 403 F HA -0.006 4.521 4.527 0.000 0.000 0.300 403 F C 2.345 177.964 175.800 -0.301 0.000 1.086 403 F CA 0.776 58.678 58.000 -0.164 0.000 1.375 403 F CB -1.347 37.449 39.000 -0.341 0.000 1.045 403 F HN 0.118 nan 8.300 nan 0.000 0.516 404 G N -0.673 108.015 108.800 -0.187 0.000 2.421 404 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 404 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 404 G C 1.630 176.311 174.900 -0.366 0.000 1.171 404 G CA 0.843 45.571 45.100 -0.619 0.000 0.775 404 G HN 0.325 nan 8.290 nan 0.000 0.543 405 H N 0.770 119.731 119.070 -0.182 0.000 2.389 405 H HA 0.076 4.633 4.556 0.000 0.000 0.299 405 H C 2.900 178.212 175.328 -0.026 0.000 1.081 405 H CA 1.040 57.010 56.048 -0.131 0.000 1.345 405 H CB -0.508 29.176 29.762 -0.129 0.000 1.393 405 H HN 0.373 nan 8.280 nan 0.000 0.520 406 A N 0.697 123.630 122.820 0.188 0.000 2.125 406 A HA -0.058 4.263 4.320 0.001 0.000 0.219 406 A C 2.342 180.140 177.584 0.357 0.000 1.156 406 A CA 0.797 53.002 52.037 0.279 0.000 0.671 406 A CB -0.585 18.626 19.000 0.352 0.000 0.794 406 A HN 0.313 nan 8.150 nan 0.000 0.459 407 L N -2.012 119.336 121.223 0.208 0.000 2.607 407 L HA 0.264 4.604 4.340 0.001 0.000 0.228 407 L C 1.605 178.591 176.870 0.193 0.000 1.123 407 L CA 0.564 55.578 54.840 0.291 0.000 0.890 407 L CB 0.156 42.248 42.059 0.054 0.000 1.103 407 L HN 0.541 nan 8.230 nan 0.000 0.468 408 G N 0.093 108.924 108.800 0.052 0.000 2.179 408 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 408 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 408 G C 0.192 175.085 174.900 -0.012 0.000 0.990 408 G CA -0.535 44.560 45.100 -0.010 0.000 0.646 408 G HN 0.123 nan 8.290 nan 0.000 0.517 409 L N 1.556 122.757 121.223 -0.038 0.000 2.416 409 L HA 0.337 4.678 4.340 0.001 0.000 0.272 409 L C 0.362 177.227 176.870 -0.009 0.000 1.161 409 L CA -0.285 54.516 54.840 -0.064 0.000 0.845 409 L CB 0.437 42.383 42.059 -0.189 0.000 1.119 409 L HN 0.143 nan 8.230 nan 0.000 0.464 410 D N 0.446 120.844 120.400 -0.004 0.000 2.506 410 D HA 0.251 4.891 4.640 0.001 0.000 0.272 410 D C -0.213 176.113 176.300 0.043 0.000 1.214 410 D CA -0.427 53.576 54.000 0.005 0.000 1.067 410 D CB 0.558 41.360 40.800 0.003 0.000 1.117 410 D HN 0.451 nan 8.370 nan 0.000 0.578 411 H N -0.697 118.419 119.070 0.076 0.000 2.615 411 H HA 0.218 4.774 4.556 0.001 0.000 0.363 411 H C 0.195 175.542 175.328 0.031 0.000 1.148 411 H CA -0.093 55.985 56.048 0.049 0.000 1.401 411 H CB 1.020 30.801 29.762 0.033 0.000 1.461 411 H HN 0.033 nan 8.280 nan 0.000 0.588 412 S N 0.282 116.097 115.700 0.190 0.000 2.608 412 S HA 0.103 4.574 4.470 0.001 0.000 0.291 412 S C 1.017 175.703 174.600 0.143 0.000 1.146 412 S CA -0.387 57.893 58.200 0.133 0.000 1.043 412 S CB 0.965 64.237 63.200 0.120 0.000 1.037 412 S HN 0.740 nan 8.310 nan 0.000 0.520 413 S N 2.130 117.900 115.700 0.116 0.000 2.548 413 S HA 0.157 4.627 4.470 0.001 0.000 0.215 413 S C 0.231 174.920 174.600 0.148 0.000 0.976 413 S CA -0.242 58.040 58.200 0.138 0.000 0.908 413 S CB -0.258 62.986 63.200 0.074 0.000 0.781 413 S HN 0.483 nan 8.310 nan 0.000 0.519 414 V N 4.123 124.070 119.914 0.055 0.000 2.415 414 V HA 0.218 4.338 4.120 0.001 0.000 0.267 414 V C -1.475 174.467 176.094 -0.253 0.000 1.042 414 V CA -1.421 60.805 62.300 -0.124 0.000 1.000 414 V CB 0.670 32.315 31.823 -0.297 0.000 1.015 414 V HN 0.182 nan 8.190 nan 0.000 0.478 415 P HA -0.130 nan 4.420 nan 0.000 0.218 415 P C 1.005 177.903 177.300 -0.671 0.000 1.146 415 P CA 1.033 63.519 63.100 -1.024 0.000 0.813 415 P CB 0.320 31.632 31.700 -0.646 0.000 0.778 416 E N -1.172 118.778 120.200 -0.417 0.000 2.478 416 E HA 0.186 4.537 4.350 0.001 0.000 0.194 416 E C 0.767 177.225 176.600 -0.237 0.000 1.045 416 E CA -0.095 56.138 56.400 -0.279 0.000 0.868 416 E CB -0.346 29.256 29.700 -0.163 0.000 0.885 416 E HN 0.160 nan 8.360 nan 0.000 0.505 417 A N 0.588 123.235 122.820 -0.287 0.000 2.322 417 A HA 0.227 4.547 4.320 0.001 0.000 0.269 417 A C 0.990 178.585 177.584 0.018 0.000 1.094 417 A CA -0.442 51.518 52.037 -0.128 0.000 0.807 417 A CB 0.384 19.309 19.000 -0.124 0.000 1.047 417 A HN 0.257 nan 8.150 nan 0.000 0.487 418 L N 1.571 122.824 121.223 0.050 0.000 2.083 418 L HA -0.055 4.286 4.340 0.001 0.000 0.209 418 L C 1.582 178.593 176.870 0.235 0.000 1.083 418 L CA 1.873 56.763 54.840 0.083 0.000 0.752 418 L CB -0.406 41.654 42.059 0.003 0.000 0.899 418 L HN 0.636 nan 8.230 nan 0.000 0.433 419 M N -0.824 118.883 119.600 0.179 0.000 2.639 419 M HA 0.062 4.542 4.480 0.001 0.000 0.220 419 M C -0.180 176.286 176.300 0.276 0.000 1.155 419 M CA -0.358 55.025 55.300 0.139 0.000 1.003 419 M CB -1.679 30.948 32.600 0.045 0.000 1.725 419 M HN 0.179 nan 8.290 nan 0.000 0.489 420 Y N 1.910 122.270 120.300 0.100 0.000 2.397 420 Y HA 0.136 4.687 4.550 0.000 0.000 0.335 420 Y C -1.469 174.379 175.900 -0.087 0.000 1.213 420 Y CA -1.342 56.742 58.100 -0.026 0.000 1.391 420 Y CB 0.571 38.991 38.460 -0.066 0.000 1.293 420 Y HN 0.061 nan 8.280 nan 0.000 0.557 421 P HA -0.141 nan 4.420 nan 0.000 0.220 421 P C 0.031 177.062 177.300 -0.447 0.000 1.148 421 P CA 1.356 63.908 63.100 -0.913 0.000 0.803 421 P CB 0.232 31.342 31.700 -0.984 0.000 0.782 422 M N -0.298 119.108 119.600 -0.324 0.000 2.205 422 M HA 0.199 4.679 4.480 0.001 0.000 0.344 422 M C -0.863 175.538 176.300 0.168 0.000 1.085 422 M CA -1.195 54.112 55.300 0.012 0.000 1.001 422 M CB 0.604 33.275 32.600 0.118 0.000 1.626 422 M HN -0.101 nan 8.290 nan 0.000 0.442 423 Y N 6.411 126.720 120.300 0.015 0.000 2.610 423 Y HA 0.151 4.701 4.550 0.001 0.000 0.332 423 Y C -0.530 175.451 175.900 0.134 0.000 1.201 423 Y CA 0.688 58.830 58.100 0.070 0.000 1.465 423 Y CB 0.451 38.971 38.460 0.100 0.000 1.283 423 Y HN 0.528 nan 8.280 nan 0.000 0.563 424 R N 7.301 127.497 120.500 -0.507 0.000 2.515 424 R HA 0.184 4.525 4.340 0.001 0.000 0.278 424 R C -1.933 174.073 176.300 -0.490 0.000 1.107 424 R CA -0.917 55.006 56.100 -0.295 0.000 0.945 424 R CB 0.712 30.931 30.300 -0.134 0.000 1.219 424 R HN 0.737 nan 8.270 nan 0.000 0.434 425 F N 2.995 122.726 119.950 -0.365 0.000 2.410 425 F HA 0.497 5.024 4.527 0.001 0.000 0.348 425 F C -0.027 175.709 175.800 -0.106 0.000 1.106 425 F CA 0.354 58.226 58.000 -0.214 0.000 1.163 425 F CB 1.138 40.143 39.000 0.009 0.000 1.129 425 F HN 0.662 nan 8.300 nan 0.000 0.516 426 T N 2.055 116.047 114.554 -0.935 0.000 2.853 426 T HA 0.449 4.799 4.350 0.001 0.000 0.311 426 T C -0.885 173.359 174.700 -0.760 0.000 1.307 426 T CA -1.118 60.628 62.100 -0.590 0.000 1.019 426 T CB 1.601 70.287 68.868 -0.304 0.000 1.264 426 T HN 0.643 nan 8.240 nan 0.000 0.497 427 E N 0.006 119.985 120.200 -0.370 0.000 2.322 427 E HA 0.637 4.987 4.350 0.001 0.000 0.257 427 E C 0.640 177.152 176.600 -0.146 0.000 1.155 427 E CA -0.373 55.897 56.400 -0.216 0.000 0.936 427 E CB 0.780 30.449 29.700 -0.051 0.000 1.130 427 E HN 1.266 nan 8.360 nan 0.000 0.465 428 G N 0.644 109.398 108.800 -0.078 0.000 2.710 428 G HA2 -0.158 3.802 3.960 0.001 0.000 0.668 428 G HA3 -0.158 3.802 3.960 0.001 0.000 0.668 428 G C -2.619 172.254 174.900 -0.046 0.000 1.320 428 G CA -1.276 43.792 45.100 -0.054 0.000 0.860 428 G HN 0.401 nan 8.290 nan 0.000 0.538 429 P HA 0.246 nan 4.420 nan 0.000 0.260 429 P C -1.582 175.679 177.300 -0.064 0.000 1.185 429 P CA -0.542 62.537 63.100 -0.036 0.000 0.763 429 P CB 0.436 32.110 31.700 -0.044 0.000 0.776 430 P HA -0.089 nan 4.420 nan 0.000 0.216 430 P C 0.047 177.254 177.300 -0.155 0.000 1.150 430 P CA 1.042 64.054 63.100 -0.147 0.000 0.837 430 P CB 0.119 31.677 31.700 -0.236 0.000 0.786 431 L N 0.073 121.186 121.223 -0.182 0.000 2.361 431 L HA 0.118 4.459 4.340 0.001 0.000 0.278 431 L C 1.007 177.852 176.870 -0.043 0.000 1.113 431 L CA -0.373 54.370 54.840 -0.162 0.000 0.849 431 L CB -0.116 41.797 42.059 -0.242 0.000 1.155 431 L HN 0.216 nan 8.230 nan 0.000 0.452 432 H N 4.124 123.152 119.070 -0.070 0.000 2.505 432 H HA 0.146 4.703 4.556 0.000 0.000 0.355 432 H C 0.569 175.893 175.328 -0.008 0.000 1.179 432 H CA -0.277 55.748 56.048 -0.038 0.000 1.343 432 H CB 1.408 31.152 29.762 -0.030 0.000 1.501 432 H HN 0.569 nan 8.280 nan 0.000 0.569 433 K N 1.389 121.519 120.400 -0.449 0.000 2.127 433 K HA -0.240 4.080 4.320 0.001 0.000 0.208 433 K C 1.425 178.091 176.600 0.110 0.000 1.047 433 K CA 2.243 58.438 56.287 -0.154 0.000 0.927 433 K CB -0.062 32.295 32.500 -0.239 0.000 0.716 433 K HN 0.577 nan 8.250 nan 0.000 0.450 434 D N 0.813 121.446 120.400 0.388 0.000 2.144 434 D HA -0.146 4.494 4.640 0.001 0.000 0.200 434 D C 1.424 177.845 176.300 0.201 0.000 0.978 434 D CA 1.184 55.338 54.000 0.258 0.000 0.833 434 D CB 0.120 41.051 40.800 0.218 0.000 0.961 434 D HN 0.119 nan 8.370 nan 0.000 0.470 435 D N -0.318 120.219 120.400 0.228 0.000 2.117 435 D HA -0.112 4.528 4.640 0.001 0.000 0.198 435 D C 2.317 178.785 176.300 0.280 0.000 0.982 435 D CA 0.677 54.827 54.000 0.250 0.000 0.828 435 D CB -0.224 40.700 40.800 0.207 0.000 0.967 435 D HN 0.178 nan 8.370 nan 0.000 0.464 436 V N 2.285 122.312 119.914 0.189 0.000 2.287 436 V HA -0.234 3.887 4.120 0.001 0.000 0.248 436 V C 2.132 178.333 176.094 0.179 0.000 1.053 436 V CA 1.486 63.893 62.300 0.179 0.000 1.027 436 V CB -0.517 31.361 31.823 0.092 0.000 0.646 436 V HN 0.151 nan 8.190 nan 0.000 0.447 437 N N 0.926 119.710 118.700 0.139 0.000 2.120 437 N HA -0.125 4.616 4.740 0.001 0.000 0.188 437 N C 1.929 177.523 175.510 0.140 0.000 1.024 437 N CA 1.731 54.852 53.050 0.118 0.000 0.852 437 N CB -0.722 37.809 38.487 0.074 0.000 1.003 437 N HN 0.536 nan 8.380 nan 0.000 0.424 438 G N 1.318 110.205 108.800 0.144 0.000 2.421 438 G HA2 -0.205 3.755 3.960 0.001 0.000 0.216 438 G HA3 -0.205 3.755 3.960 0.001 0.000 0.216 438 G C 1.611 176.615 174.900 0.174 0.000 1.171 438 G CA 0.444 45.627 45.100 0.137 0.000 0.775 438 G HN 0.260 nan 8.290 nan 0.000 0.543 439 I N 0.431 121.136 120.570 0.226 0.000 2.315 439 I HA 0.014 4.185 4.170 0.001 0.000 0.248 439 I C 2.723 178.995 176.117 0.259 0.000 1.117 439 I CA 0.932 62.381 61.300 0.248 0.000 1.404 439 I CB -0.144 38.079 38.000 0.372 0.000 1.071 439 I HN 0.023 nan 8.210 nan 0.000 0.419 440 R N -1.198 119.441 120.500 0.232 0.000 2.189 440 R HA -0.172 4.169 4.340 0.001 0.000 0.223 440 R C 2.027 178.426 176.300 0.164 0.000 1.092 440 R CA 1.013 57.228 56.100 0.191 0.000 0.989 440 R CB -0.454 29.945 30.300 0.165 0.000 0.876 440 R HN 0.456 nan 8.270 nan 0.000 0.457 441 H N 0.131 119.234 119.070 0.055 0.000 2.502 441 H HA 0.069 4.625 4.556 0.000 0.000 0.283 441 H C 1.591 176.890 175.328 -0.048 0.000 1.015 441 H CA 1.058 57.114 56.048 0.012 0.000 1.298 441 H CB 0.255 30.025 29.762 0.012 0.000 1.411 441 H HN 0.067 nan 8.280 nan 0.000 0.556 442 L N -1.358 119.824 121.223 -0.067 0.000 2.221 442 L HA 0.109 4.449 4.340 0.001 0.000 0.202 442 L C 0.058 176.602 176.870 -0.543 0.000 1.074 442 L CA 0.206 54.823 54.840 -0.372 0.000 0.795 442 L CB 0.143 41.907 42.059 -0.492 0.000 0.960 442 L HN 0.151 nan 8.230 nan 0.000 0.458 443 Y N 0.000 120.316 120.300 0.027 0.000 2.660 443 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 443 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 443 Y CB 0.000 38.369 38.460 -0.151 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758