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 2bpe_1_A DATA FIRST_RESID 117 DATA SEQUENCE QScLPNWIMH GKScYLFSFS GNSWYGSKRH cSQLGAHLLK IDNSKEFEFI DATA SEQUENCE ESQTSSHRIN AFWIGLSRNQ SEGPWFWEDG SAFFPNSFQV RNAVPQESLL DATA SEQUENCE HNcVWIHGSE VYNQIcNTSS YSIcEKELK 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 117 Q HA 0.000 nan 4.340 nan 0.000 0.214 117 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 117 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 117 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 118 S N 0.171 115.840 115.700 -0.051 0.000 2.568 118 S HA 0.826 5.295 4.470 -0.001 0.000 0.302 118 S C -0.235 174.320 174.600 -0.075 0.000 1.082 118 S CA -0.511 57.658 58.200 -0.051 0.000 1.009 118 S CB 1.726 64.893 63.200 -0.055 0.000 1.069 118 S HN 0.621 nan 8.310 nan 0.000 0.500 119 c N 2.046 120.615 118.600 -0.051 0.000 2.529 119 c HA 0.653 5.223 4.570 -0.001 0.000 0.329 119 c C -0.070 173.967 174.090 -0.089 0.000 1.194 119 c CA -0.866 55.420 56.329 -0.072 0.000 1.779 119 c CB 0.854 43.401 42.510 0.063 0.000 2.322 119 c HN 0.855 nan 8.230 nan 0.000 0.500 120 L N 3.256 124.334 121.223 -0.241 0.000 2.452 120 L HA 0.312 4.652 4.340 -0.001 0.000 0.267 120 L C -1.933 174.996 176.870 0.098 0.000 1.188 120 L CA -1.803 52.930 54.840 -0.178 0.000 0.821 120 L CB -0.444 41.332 42.059 -0.471 0.000 1.102 120 L HN 0.433 nan 8.230 nan 0.000 0.470 121 P HA 0.031 nan 4.420 nan 0.000 0.263 121 P C 0.039 177.516 177.300 0.294 0.000 1.175 121 P CA 0.503 63.703 63.100 0.166 0.000 0.761 121 P CB 0.255 32.023 31.700 0.113 0.000 0.794 122 N N -1.439 117.408 118.700 0.245 0.000 2.965 122 N HA -0.162 4.577 4.740 -0.001 0.000 0.232 122 N C -0.797 174.869 175.510 0.260 0.000 0.913 122 N CA 1.072 54.255 53.050 0.220 0.000 0.981 122 N CB -1.500 37.090 38.487 0.171 0.000 1.077 122 N HN 0.428 nan 8.380 nan 0.000 0.589 123 W N 1.876 123.237 121.300 0.102 0.000 2.438 123 W HA 0.656 5.316 4.660 -0.000 0.000 0.324 123 W C 0.852 177.469 176.519 0.165 0.000 1.119 123 W CA -0.366 57.059 57.345 0.134 0.000 1.221 123 W CB 0.516 30.018 29.460 0.070 0.000 1.253 123 W HN -0.104 nan 8.180 nan 0.000 0.555 124 I N 4.693 125.538 120.570 0.458 0.000 2.392 124 I HA 0.261 4.431 4.170 -0.001 0.000 0.295 124 I C 0.285 176.666 176.117 0.442 0.000 0.985 124 I CA -1.058 60.489 61.300 0.412 0.000 1.221 124 I CB 1.145 39.440 38.000 0.491 0.000 1.366 124 I HN 0.181 nan 8.210 nan 0.000 0.467 125 M N 6.824 126.591 119.600 0.279 0.000 2.188 125 M HA 0.338 4.818 4.480 -0.001 0.000 0.357 125 M C -1.272 175.094 176.300 0.111 0.000 1.204 125 M CA 0.143 55.558 55.300 0.191 0.000 1.095 125 M CB 0.629 33.281 32.600 0.087 0.000 1.604 125 M HN 0.658 nan 8.290 nan 0.000 0.464 126 H N 2.916 121.977 119.070 -0.014 0.000 3.029 126 H HA 0.388 4.944 4.556 -0.000 0.000 0.358 126 H C 0.411 175.705 175.328 -0.056 0.000 1.129 126 H CA 0.847 56.723 56.048 -0.286 0.000 1.230 126 H CB 1.474 30.512 29.762 -1.206 0.000 1.827 126 H HN 0.939 nan 8.280 nan 0.000 0.530 127 G N 4.577 112.983 108.800 -0.657 0.000 2.634 127 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.318 127 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.318 127 G C 0.336 175.168 174.900 -0.114 0.000 1.207 127 G CA 0.778 45.693 45.100 -0.308 0.000 0.987 127 G HN 0.602 nan 8.290 nan 0.000 0.547 128 K N 0.896 121.282 120.400 -0.024 0.000 2.537 128 K HA 0.498 4.817 4.320 -0.001 0.000 0.206 128 K C -0.172 176.405 176.600 -0.038 0.000 1.041 128 K CA 0.243 56.513 56.287 -0.027 0.000 1.090 128 K CB 0.870 33.361 32.500 -0.014 0.000 0.833 128 K HN 0.282 nan 8.250 nan 0.000 0.493 129 S N 0.035 115.708 115.700 -0.046 0.000 2.627 129 S HA 0.445 4.914 4.470 -0.001 0.000 0.283 129 S C -0.840 173.628 174.600 -0.221 0.000 1.127 129 S CA -0.656 57.422 58.200 -0.203 0.000 0.863 129 S CB 1.898 64.847 63.200 -0.418 0.000 1.121 129 S HN 0.193 nan 8.310 nan 0.000 0.479 130 c N 2.113 120.537 118.600 -0.294 0.000 2.411 130 c HA 0.749 5.319 4.570 -0.001 0.000 0.330 130 c C -1.192 172.854 174.090 -0.074 0.000 1.224 130 c CA -0.751 55.563 56.329 -0.025 0.000 1.770 130 c CB -0.397 42.145 42.510 0.054 0.000 2.297 130 c HN 0.840 nan 8.230 nan 0.000 0.507 131 Y N 1.605 122.165 120.300 0.432 0.000 2.406 131 Y HA 0.599 5.149 4.550 -0.001 0.000 0.340 131 Y C -0.134 175.676 175.900 -0.150 0.000 0.975 131 Y CA -0.773 57.428 58.100 0.168 0.000 1.056 131 Y CB 1.039 39.642 38.460 0.237 0.000 1.210 131 Y HN 0.456 nan 8.280 nan 0.000 0.448 132 L N 4.702 125.541 121.223 -0.640 0.000 2.298 132 L HA 0.472 4.812 4.340 -0.001 0.000 0.284 132 L C -1.445 175.110 176.870 -0.525 0.000 1.013 132 L CA -0.715 53.606 54.840 -0.866 0.000 0.824 132 L CB 0.516 41.628 42.059 -1.578 0.000 1.221 132 L HN 0.606 nan 8.230 nan 0.000 0.418 133 F N 2.828 122.607 119.950 -0.286 0.000 2.404 133 F HA 0.127 4.654 4.527 -0.001 0.000 0.359 133 F C 0.980 176.597 175.800 -0.304 0.000 1.134 133 F CA 0.095 57.896 58.000 -0.332 0.000 1.160 133 F CB 1.208 39.980 39.000 -0.380 0.000 1.186 133 F HN 0.353 nan 8.300 nan 0.000 0.526 134 S N 4.803 120.368 115.700 -0.224 0.000 2.404 134 S HA 0.363 4.833 4.470 -0.001 0.000 0.309 134 S C -0.153 174.163 174.600 -0.474 0.000 1.076 134 S CA -0.538 57.545 58.200 -0.195 0.000 1.095 134 S CB -0.304 62.844 63.200 -0.087 0.000 0.972 134 S HN 0.413 nan 8.310 nan 0.000 0.484 135 F N 3.946 123.628 119.950 -0.446 0.000 2.871 135 F HA 0.373 4.899 4.527 -0.001 0.000 0.317 135 F C 1.062 176.173 175.800 -1.149 0.000 1.193 135 F CA -0.149 57.168 58.000 -1.137 0.000 1.311 135 F CB 0.170 38.799 39.000 -0.618 0.000 1.380 135 F HN 0.426 nan 8.300 nan 0.000 0.557 136 S N -0.247 115.021 115.700 -0.720 0.000 2.540 136 S HA 0.716 5.186 4.470 -0.001 0.000 0.275 136 S C -0.108 174.508 174.600 0.026 0.000 1.123 136 S CA -0.731 57.325 58.200 -0.240 0.000 0.907 136 S CB 1.234 64.309 63.200 -0.207 0.000 1.081 136 S HN 0.398 nan 8.310 nan 0.000 0.476 137 G N 3.209 112.100 108.800 0.152 0.000 2.339 137 G HA2 0.497 4.456 3.960 -0.001 0.000 0.287 137 G HA3 0.497 4.456 3.960 -0.001 0.000 0.287 137 G C -0.695 174.282 174.900 0.127 0.000 1.163 137 G CA -0.269 44.937 45.100 0.178 0.000 0.872 137 G HN 0.660 nan 8.290 nan 0.000 0.464 138 N N -0.123 118.695 118.700 0.196 0.000 2.396 138 N HA 0.312 5.051 4.740 -0.001 0.000 0.275 138 N C 0.168 175.878 175.510 0.333 0.000 1.218 138 N CA -0.523 52.642 53.050 0.191 0.000 0.812 138 N CB 2.270 40.830 38.487 0.123 0.000 1.592 138 N HN 0.642 nan 8.380 nan 0.000 0.480 139 S N -0.154 115.691 115.700 0.243 0.000 2.592 139 S HA -0.042 4.428 4.470 -0.001 0.000 0.256 139 S C 1.221 175.720 174.600 -0.168 0.000 1.369 139 S CA -0.209 58.113 58.200 0.203 0.000 0.984 139 S CB 0.677 63.995 63.200 0.198 0.000 0.919 139 S HN 0.822 nan 8.310 nan 0.000 0.576 140 W N 0.966 121.634 121.300 -1.053 0.000 2.358 140 W HA -0.118 4.541 4.660 -0.001 0.000 0.303 140 W C 1.704 177.793 176.519 -0.716 0.000 1.208 140 W CA 1.367 57.799 57.345 -1.522 0.000 1.274 140 W CB -0.622 27.665 29.460 -1.955 0.000 1.138 140 W HN 0.847 nan 8.180 nan 0.000 0.515 141 Y N -0.140 120.071 120.300 -0.148 0.000 2.145 141 Y HA -0.089 4.460 4.550 -0.001 0.000 0.286 141 Y C 2.771 178.563 175.900 -0.179 0.000 1.145 141 Y CA 1.482 59.484 58.100 -0.163 0.000 1.148 141 Y CB -1.369 37.102 38.460 0.018 0.000 0.981 141 Y HN 0.006 nan 8.280 nan 0.000 0.507 142 G N -0.577 108.262 108.800 0.065 0.000 2.440 142 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 142 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 142 G C 1.814 176.715 174.900 0.002 0.000 1.154 142 G CA 1.351 46.478 45.100 0.044 0.000 0.767 142 G HN 0.381 nan 8.290 nan 0.000 0.552 143 S N 0.133 115.789 115.700 -0.073 0.000 2.382 143 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 143 S C 2.108 176.628 174.600 -0.133 0.000 1.027 143 S CA 1.506 59.674 58.200 -0.053 0.000 0.991 143 S CB -0.173 63.000 63.200 -0.044 0.000 0.823 143 S HN 0.561 nan 8.310 nan 0.000 0.469 144 K N 1.647 121.841 120.400 -0.343 0.000 2.057 144 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 144 K C 2.394 178.916 176.600 -0.131 0.000 1.050 144 K CA 1.229 57.306 56.287 -0.349 0.000 0.935 144 K CB -0.104 32.034 32.500 -0.603 0.000 0.715 144 K HN 0.398 nan 8.250 nan 0.000 0.439 145 R N -0.783 119.678 120.500 -0.065 0.000 2.119 145 R HA -0.154 4.186 4.340 -0.001 0.000 0.222 145 R C 2.195 178.522 176.300 0.045 0.000 1.088 145 R CA 1.607 57.709 56.100 0.003 0.000 0.984 145 R CB -0.683 29.632 30.300 0.025 0.000 0.884 145 R HN 0.308 nan 8.270 nan 0.000 0.447 146 H N 0.774 119.830 119.070 -0.023 0.000 2.319 146 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 146 H C 1.715 177.052 175.328 0.014 0.000 1.092 146 H CA 2.498 58.545 56.048 -0.002 0.000 1.302 146 H CB -0.517 29.240 29.762 -0.008 0.000 1.373 146 H HN 0.311 nan 8.280 nan 0.000 0.497 147 c N -0.560 117.960 118.600 -0.133 0.000 2.413 147 c HA -0.141 4.429 4.570 -0.001 0.000 0.276 147 c C 3.173 177.226 174.090 -0.062 0.000 1.248 147 c CA 1.427 57.678 56.329 -0.130 0.000 1.742 147 c CB -1.192 41.287 42.510 -0.053 0.000 2.017 147 c HN 0.717 nan 8.230 nan 0.000 0.481 148 S N -0.105 115.574 115.700 -0.035 0.000 2.382 148 S HA -0.174 4.295 4.470 -0.001 0.000 0.228 148 S C 2.013 176.605 174.600 -0.013 0.000 1.027 148 S CA 1.369 59.566 58.200 -0.005 0.000 0.991 148 S CB -0.242 62.961 63.200 0.005 0.000 0.823 148 S HN 0.600 nan 8.310 nan 0.000 0.469 149 Q N 0.603 120.387 119.800 -0.027 0.000 2.226 149 Q HA 0.038 4.378 4.340 -0.001 0.000 0.204 149 Q C 1.688 177.672 176.000 -0.026 0.000 0.975 149 Q CA 0.872 56.665 55.803 -0.016 0.000 0.866 149 Q CB -0.471 28.269 28.738 0.004 0.000 0.915 149 Q HN 0.550 nan 8.270 nan 0.000 0.440 150 L N -0.324 120.870 121.223 -0.048 0.000 2.629 150 L HA 0.207 4.547 4.340 -0.001 0.000 0.230 150 L C 0.908 177.757 176.870 -0.034 0.000 1.151 150 L CA 0.180 55.017 54.840 -0.005 0.000 0.924 150 L CB -0.322 41.797 42.059 0.100 0.000 1.137 150 L HN 0.243 nan 8.230 nan 0.000 0.457 151 G N 0.588 109.368 108.800 -0.033 0.000 2.225 151 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.267 151 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.267 151 G C 0.226 175.104 174.900 -0.037 0.000 1.024 151 G CA 0.393 45.468 45.100 -0.042 0.000 0.784 151 G HN 0.565 nan 8.290 nan 0.000 0.507 152 A N -0.333 122.490 122.820 0.005 0.000 2.414 152 A HA 1.015 5.335 4.320 -0.001 0.000 0.278 152 A C -0.036 177.571 177.584 0.039 0.000 1.228 152 A CA -0.028 52.013 52.037 0.006 0.000 0.857 152 A CB 1.090 20.185 19.000 0.160 0.000 1.389 152 A HN 1.287 nan 8.150 nan 0.000 0.452 153 H N -1.125 117.981 119.070 0.060 0.000 2.894 153 H HA 0.636 5.192 4.556 -0.001 0.000 0.368 153 H C -1.241 174.113 175.328 0.044 0.000 1.181 153 H CA -0.948 55.125 56.048 0.041 0.000 1.146 153 H CB 0.659 30.458 29.762 0.062 0.000 1.839 153 H HN 0.525 nan 8.280 nan 0.000 0.557 154 L N 1.678 123.005 121.223 0.173 0.000 2.483 154 L HA -0.068 4.272 4.340 -0.001 0.000 0.276 154 L C 0.647 177.718 176.870 0.335 0.000 1.213 154 L CA -0.563 54.365 54.840 0.148 0.000 0.843 154 L CB 0.119 42.223 42.059 0.076 0.000 1.107 154 L HN 0.436 nan 8.230 nan 0.000 0.487 155 L N 4.042 125.412 121.223 0.244 0.000 2.678 155 L HA -0.117 4.222 4.340 -0.001 0.000 0.285 155 L C 0.143 177.261 176.870 0.415 0.000 1.233 155 L CA 1.004 56.025 54.840 0.303 0.000 0.920 155 L CB -0.129 42.069 42.059 0.232 0.000 1.176 155 L HN 0.530 nan 8.230 nan 0.000 0.495 156 K N 5.883 126.455 120.400 0.286 0.000 2.307 156 K HA 0.487 4.806 4.320 -0.001 0.000 0.263 156 K C -0.896 175.508 176.600 -0.328 0.000 0.973 156 K CA -0.600 55.586 56.287 -0.169 0.000 0.846 156 K CB 0.750 33.123 32.500 -0.212 0.000 1.100 156 K HN 0.679 nan 8.250 nan 0.000 0.438 157 I N 4.630 124.811 120.570 -0.649 0.000 2.352 157 I HA 0.040 4.210 4.170 -0.001 0.000 0.290 157 I C 0.530 176.502 176.117 -0.241 0.000 1.036 157 I CA -0.019 61.227 61.300 -0.090 0.000 1.336 157 I CB 1.153 39.438 38.000 0.474 0.000 1.407 157 I HN 0.759 nan 8.210 nan 0.000 0.497 158 D N 4.461 124.830 120.400 -0.051 0.000 2.423 158 D HA 0.084 4.724 4.640 -0.001 0.000 0.212 158 D C -0.249 176.068 176.300 0.029 0.000 1.060 158 D CA 0.492 54.457 54.000 -0.058 0.000 0.872 158 D CB 0.505 41.291 40.800 -0.022 0.000 1.012 158 D HN 0.692 nan 8.370 nan 0.000 0.503 159 N N -2.088 116.674 118.700 0.103 0.000 3.116 159 N HA 0.110 4.850 4.740 -0.001 0.000 0.244 159 N C -0.032 175.591 175.510 0.188 0.000 1.485 159 N CA -0.571 52.546 53.050 0.111 0.000 0.884 159 N CB 0.944 39.486 38.487 0.091 0.000 1.415 159 N HN -0.431 nan 8.380 nan 0.000 0.524 160 S N -0.381 115.417 115.700 0.163 0.000 2.383 160 S HA -0.065 4.404 4.470 -0.001 0.000 0.227 160 S C 1.261 176.018 174.600 0.262 0.000 1.026 160 S CA 1.000 59.332 58.200 0.221 0.000 0.981 160 S CB -0.330 62.958 63.200 0.147 0.000 0.818 160 S HN 0.507 nan 8.310 nan 0.000 0.472 161 K N 0.973 121.502 120.400 0.215 0.000 2.026 161 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 161 K C 2.292 179.058 176.600 0.277 0.000 1.048 161 K CA 1.297 57.728 56.287 0.239 0.000 0.929 161 K CB -0.141 32.498 32.500 0.231 0.000 0.713 161 K HN 0.396 nan 8.250 nan 0.000 0.439 162 E N 0.239 120.615 120.200 0.293 0.000 2.085 162 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 162 E C 1.831 178.585 176.600 0.256 0.000 0.994 162 E CA 1.156 57.730 56.400 0.291 0.000 0.801 162 E CB -0.124 29.758 29.700 0.305 0.000 0.743 162 E HN 0.284 nan 8.360 nan 0.000 0.453 163 F N 1.482 121.535 119.950 0.171 0.000 2.102 163 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 163 F C 2.045 177.896 175.800 0.085 0.000 1.105 163 F CA 1.829 59.930 58.000 0.167 0.000 1.239 163 F CB 0.054 39.205 39.000 0.253 0.000 0.991 163 F HN 0.017 nan 8.300 nan 0.000 0.474 164 E N -0.348 119.876 120.200 0.040 0.000 2.110 164 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 164 E C 1.992 178.487 176.600 -0.175 0.000 0.988 164 E CA 1.433 57.778 56.400 -0.092 0.000 0.804 164 E CB -0.458 29.291 29.700 0.081 0.000 0.745 164 E HN 0.540 nan 8.360 nan 0.000 0.458 165 F N 1.686 121.455 119.950 -0.303 0.000 2.075 165 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 165 F C 1.940 177.509 175.800 -0.385 0.000 1.113 165 F CA 1.246 58.975 58.000 -0.451 0.000 1.218 165 F CB -0.115 38.336 39.000 -0.915 0.000 0.984 165 F HN -0.078 nan 8.300 nan 0.000 0.472 166 I N 0.763 121.014 120.570 -0.533 0.000 2.208 166 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 166 I C 2.516 178.310 176.117 -0.537 0.000 1.097 166 I CA 1.608 62.581 61.300 -0.546 0.000 1.363 166 I CB -1.459 36.384 38.000 -0.262 0.000 1.051 166 I HN 0.319 nan 8.210 nan 0.000 0.413 167 E N 1.307 121.144 120.200 -0.604 0.000 2.153 167 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 167 E C 2.239 178.617 176.600 -0.370 0.000 0.988 167 E CA 1.657 57.732 56.400 -0.541 0.000 0.811 167 E CB 0.111 29.358 29.700 -0.756 0.000 0.746 167 E HN 0.548 nan 8.360 nan 0.000 0.466 168 S N -0.043 115.426 115.700 -0.384 0.000 2.423 168 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 168 S C 1.765 176.170 174.600 -0.325 0.000 1.014 168 S CA 0.682 58.703 58.200 -0.298 0.000 0.965 168 S CB -0.013 63.039 63.200 -0.246 0.000 0.785 168 S HN 0.125 nan 8.310 nan 0.000 0.495 169 Q N 1.576 121.091 119.800 -0.475 0.000 2.089 169 Q HA 0.020 4.360 4.340 -0.001 0.000 0.195 169 Q C 2.676 178.556 176.000 -0.200 0.000 0.963 169 Q CA 2.041 57.565 55.803 -0.465 0.000 0.834 169 Q CB -1.491 26.640 28.738 -1.011 0.000 0.906 169 Q HN 0.888 nan 8.270 nan 0.000 0.452 170 T N -0.753 113.655 114.554 -0.243 0.000 2.821 170 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 170 T C 2.040 176.774 174.700 0.055 0.000 1.046 170 T CA 1.525 63.588 62.100 -0.062 0.000 1.139 170 T CB -0.370 68.465 68.868 -0.054 0.000 0.871 170 T HN 0.279 nan 8.240 nan 0.000 0.454 171 S N 1.986 117.656 115.700 -0.050 0.000 2.481 171 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 171 S C 2.154 176.724 174.600 -0.051 0.000 0.996 171 S CA 0.776 58.953 58.200 -0.038 0.000 0.942 171 S CB -0.656 62.500 63.200 -0.074 0.000 0.768 171 S HN 0.746 nan 8.310 nan 0.000 0.520 172 S N 0.163 115.812 115.700 -0.085 0.000 2.535 172 S HA 0.178 4.647 4.470 -0.001 0.000 0.214 172 S C 0.128 174.505 174.600 -0.373 0.000 0.980 172 S CA -0.375 57.699 58.200 -0.210 0.000 0.907 172 S CB -0.465 62.578 63.200 -0.261 0.000 0.790 172 S HN 0.667 nan 8.310 nan 0.000 0.510 173 H N 1.643 120.762 119.070 0.081 0.000 2.386 173 H HA 0.401 4.957 4.556 -0.001 0.000 0.232 173 H C 0.822 176.313 175.328 0.272 0.000 1.416 173 H CA -0.517 55.679 56.048 0.246 0.000 1.285 173 H CB 0.343 30.404 29.762 0.499 0.000 1.625 173 H HN 0.447 nan 8.280 nan 0.000 0.521 174 R N 0.259 120.879 120.500 0.199 0.000 2.356 174 R HA 0.187 4.527 4.340 -0.001 0.000 0.234 174 R C 0.424 176.836 176.300 0.186 0.000 0.929 174 R CA 0.210 56.435 56.100 0.209 0.000 1.084 174 R CB -0.233 30.130 30.300 0.104 0.000 1.105 174 R HN 0.339 nan 8.270 nan 0.000 0.515 175 I N 0.770 121.384 120.570 0.074 0.000 2.315 175 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 175 I C -0.014 175.948 176.117 -0.259 0.000 1.117 175 I CA 1.092 62.369 61.300 -0.039 0.000 1.404 175 I CB -0.199 37.788 38.000 -0.022 0.000 1.071 175 I HN 0.304 nan 8.210 nan 0.000 0.419 176 N N -0.516 117.915 118.700 -0.449 0.000 2.469 176 N HA 0.638 5.378 4.740 -0.001 0.000 0.286 176 N C -0.780 174.039 175.510 -1.152 0.000 1.275 176 N CA -0.593 51.876 53.050 -0.968 0.000 0.790 176 N CB 1.242 38.859 38.487 -1.450 0.000 1.446 176 N HN 0.023 nan 8.380 nan 0.000 0.501 177 A N 0.045 121.933 122.820 -1.554 0.000 2.269 177 A HA 0.763 5.083 4.320 -0.001 0.000 0.319 177 A C -1.334 175.491 177.584 -1.264 0.000 1.110 177 A CA -0.330 50.819 52.037 -1.480 0.000 0.847 177 A CB 0.127 17.550 19.000 -2.627 0.000 1.161 177 A HN 0.545 nan 8.150 nan 0.000 0.497 178 F N -0.116 119.509 119.950 -0.543 0.000 2.445 178 F HA 0.347 4.873 4.527 -0.000 0.000 0.348 178 F C -0.396 175.392 175.800 -0.020 0.000 1.125 178 F CA -0.302 57.553 58.000 -0.242 0.000 0.983 178 F CB 0.997 39.912 39.000 -0.141 0.000 1.198 178 F HN 0.636 nan 8.300 nan 0.000 0.436 179 W N 5.589 127.030 121.300 0.236 0.000 2.293 179 W HA 0.335 4.995 4.660 -0.001 0.000 0.342 179 W C 0.398 177.078 176.519 0.268 0.000 1.274 179 W CA -0.387 57.163 57.345 0.341 0.000 1.290 179 W CB 0.344 29.980 29.460 0.293 0.000 1.176 179 W HN 0.370 nan 8.180 nan 0.000 0.570 180 I N -0.256 120.700 120.570 0.644 0.000 3.239 180 I HA 0.752 4.922 4.170 -0.001 0.000 0.314 180 I C 0.738 177.186 176.117 0.553 0.000 1.126 180 I CA -1.511 60.074 61.300 0.475 0.000 0.973 180 I CB 1.747 40.003 38.000 0.426 0.000 1.252 180 I HN 0.449 nan 8.210 nan 0.000 0.463 181 G N 2.528 111.649 108.800 0.534 0.000 3.455 181 G HA2 0.426 4.386 3.960 -0.001 0.000 0.250 181 G HA3 0.426 4.386 3.960 -0.001 0.000 0.250 181 G C -0.704 174.474 174.900 0.465 0.000 1.071 181 G CA 0.120 45.540 45.100 0.533 0.000 1.812 181 G HN 0.398 nan 8.290 nan 0.000 0.643 182 L N 1.345 122.687 121.223 0.197 0.000 2.410 182 L HA 0.786 5.126 4.340 -0.001 0.000 0.270 182 L C -0.291 176.343 176.870 -0.394 0.000 0.983 182 L CA -0.479 54.151 54.840 -0.350 0.000 0.822 182 L CB 2.231 43.761 42.059 -0.881 0.000 1.285 182 L HN 0.209 nan 8.230 nan 0.000 0.409 183 S N 3.829 119.246 115.700 -0.472 0.000 2.611 183 S HA 0.868 5.338 4.470 -0.001 0.000 0.268 183 S C -1.275 173.203 174.600 -0.204 0.000 1.156 183 S CA -1.084 56.865 58.200 -0.418 0.000 0.817 183 S CB 1.890 64.520 63.200 -0.949 0.000 1.122 183 S HN 0.884 nan 8.310 nan 0.000 0.466 184 R N 0.248 120.674 120.500 -0.124 0.000 2.837 184 R HA 0.620 4.960 4.340 -0.001 0.000 0.271 184 R C -0.560 175.736 176.300 -0.007 0.000 0.993 184 R CA -0.994 55.044 56.100 -0.103 0.000 0.931 184 R CB 0.803 30.751 30.300 -0.586 0.000 1.206 184 R HN 0.517 nan 8.270 nan 0.000 0.474 185 N N 0.122 118.869 118.700 0.077 0.000 2.402 185 N HA -0.050 4.689 4.740 -0.001 0.000 0.174 185 N C -0.418 175.069 175.510 -0.038 0.000 1.027 185 N CA 0.691 53.771 53.050 0.051 0.000 0.891 185 N CB 0.384 38.907 38.487 0.060 0.000 1.016 185 N HN 0.625 nan 8.380 nan 0.000 0.439 186 Q N -0.459 119.285 119.800 -0.093 0.000 2.274 186 Q HA 0.481 4.821 4.340 -0.001 0.000 0.260 186 Q C 0.283 176.184 176.000 -0.164 0.000 0.974 186 Q CA -0.565 55.173 55.803 -0.108 0.000 0.876 186 Q CB 1.696 30.376 28.738 -0.097 0.000 1.297 186 Q HN -0.228 nan 8.270 nan 0.000 0.446 187 S N 0.786 116.412 115.700 -0.123 0.000 2.440 187 S HA -0.159 4.311 4.470 -0.001 0.000 0.238 187 S C -0.008 174.495 174.600 -0.163 0.000 1.010 187 S CA 1.421 59.548 58.200 -0.122 0.000 0.972 187 S CB -0.090 63.072 63.200 -0.065 0.000 0.774 187 S HN 0.688 nan 8.310 nan 0.000 0.501 188 E N -1.360 118.735 120.200 -0.175 0.000 2.321 188 E HA 0.550 4.899 4.350 -0.001 0.000 0.278 188 E C -0.475 175.995 176.600 -0.217 0.000 0.902 188 E CA -0.319 55.941 56.400 -0.234 0.000 0.758 188 E CB 1.836 31.433 29.700 -0.172 0.000 1.213 188 E HN 0.240 nan 8.360 nan 0.000 0.426 189 G N 2.849 111.473 108.800 -0.293 0.000 2.336 189 G HA2 0.177 4.136 3.960 -0.001 0.000 0.300 189 G HA3 0.177 4.136 3.960 -0.001 0.000 0.300 189 G C -3.027 171.658 174.900 -0.358 0.000 1.375 189 G CA -0.936 44.016 45.100 -0.247 0.000 0.885 189 G HN 0.360 nan 8.290 nan 0.000 0.599 190 P HA 0.231 nan 4.420 nan 0.000 0.271 190 P C -0.564 176.636 177.300 -0.168 0.000 1.220 190 P CA 0.020 63.016 63.100 -0.173 0.000 0.768 190 P CB 0.464 32.133 31.700 -0.051 0.000 0.848 191 W N 4.393 125.665 121.300 -0.045 0.000 2.253 191 W HA 0.294 4.953 4.660 -0.001 0.000 0.322 191 W C 0.503 177.006 176.519 -0.027 0.000 1.342 191 W CA -0.439 56.814 57.345 -0.153 0.000 1.218 191 W CB 0.136 29.357 29.460 -0.398 0.000 1.205 191 W HN 0.292 nan 8.180 nan 0.000 0.551 192 F N 1.374 121.379 119.950 0.093 0.000 2.565 192 F HA 0.664 5.191 4.527 -0.001 0.000 0.313 192 F C -0.733 175.100 175.800 0.055 0.000 1.091 192 F CA -2.503 55.542 58.000 0.075 0.000 0.915 192 F CB 0.575 39.634 39.000 0.099 0.000 1.208 192 F HN 0.283 nan 8.300 nan 0.000 0.453 193 W N 2.509 123.965 121.300 0.260 0.000 2.093 193 W HA 0.284 4.943 4.660 -0.000 0.000 0.352 193 W C 1.468 178.118 176.519 0.218 0.000 1.294 193 W CA 0.024 57.477 57.345 0.180 0.000 1.290 193 W CB 0.776 30.371 29.460 0.225 0.000 1.149 193 W HN 0.762 nan 8.180 nan 0.000 0.606 194 E N -0.098 120.380 120.200 0.463 0.000 2.267 194 E HA -0.278 4.071 4.350 -0.001 0.000 0.197 194 E C 1.079 177.863 176.600 0.308 0.000 0.998 194 E CA 1.878 58.491 56.400 0.355 0.000 0.830 194 E CB -0.575 29.292 29.700 0.278 0.000 0.751 194 E HN 0.474 nan 8.360 nan 0.000 0.491 195 D N -0.518 120.042 120.400 0.268 0.000 2.339 195 D HA 0.120 4.760 4.640 -0.001 0.000 0.217 195 D C 1.374 177.820 176.300 0.244 0.000 1.050 195 D CA 0.474 54.579 54.000 0.175 0.000 0.856 195 D CB 0.025 40.863 40.800 0.063 0.000 0.922 195 D HN 0.337 nan 8.370 nan 0.000 0.518 196 G N 0.361 109.401 108.800 0.400 0.000 2.175 196 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 196 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 196 G C 0.391 175.485 174.900 0.323 0.000 0.982 196 G CA 0.363 45.663 45.100 0.334 0.000 0.641 196 G HN 0.782 nan 8.290 nan 0.000 0.527 197 S N 0.217 116.145 115.700 0.381 0.000 2.592 197 S HA 0.779 5.249 4.470 -0.001 0.000 0.271 197 S C 0.685 175.555 174.600 0.450 0.000 1.326 197 S CA 0.400 58.819 58.200 0.365 0.000 1.024 197 S CB 1.982 65.378 63.200 0.326 0.000 0.921 197 S HN 1.878 nan 8.310 nan 0.000 0.527 198 A N 1.755 124.765 122.820 0.317 0.000 2.386 198 A HA 0.497 4.816 4.320 -0.001 0.000 0.248 198 A C -0.292 177.392 177.584 0.166 0.000 1.082 198 A CA -0.637 51.492 52.037 0.154 0.000 0.789 198 A CB -0.171 18.779 19.000 -0.084 0.000 1.025 198 A HN 0.900 nan 8.150 nan 0.000 0.490 199 F N 1.269 121.147 119.950 -0.120 0.000 2.412 199 F HA 0.616 5.143 4.527 -0.000 0.000 0.348 199 F C -1.053 174.536 175.800 -0.352 0.000 1.102 199 F CA -0.215 57.727 58.000 -0.098 0.000 1.196 199 F CB 0.436 39.332 39.000 -0.173 0.000 1.144 199 F HN 0.403 nan 8.300 nan 0.000 0.541 200 F N 6.109 125.549 119.950 -0.850 0.000 2.547 200 F HA 0.357 4.883 4.527 -0.000 0.000 0.316 200 F C -1.934 173.076 175.800 -1.317 0.000 1.121 200 F CA -2.155 55.340 58.000 -0.841 0.000 0.911 200 F CB 1.661 40.453 39.000 -0.346 0.000 1.179 200 F HN 0.308 nan 8.300 nan 0.000 0.443 201 P HA 0.063 nan 4.420 nan 0.000 0.238 201 P C -0.023 177.072 177.300 -0.343 0.000 1.714 201 P CA 0.247 63.008 63.100 -0.565 0.000 0.908 201 P CB -0.001 31.595 31.700 -0.174 0.000 1.893 202 N N 0.121 118.615 118.700 -0.343 0.000 2.188 202 N HA -0.063 4.677 4.740 -0.001 0.000 0.184 202 N C 1.350 176.747 175.510 -0.189 0.000 1.018 202 N CA 1.303 54.233 53.050 -0.199 0.000 0.858 202 N CB -0.049 38.353 38.487 -0.141 0.000 0.989 202 N HN 0.210 nan 8.380 nan 0.000 0.426 203 S N -0.702 114.813 115.700 -0.309 0.000 2.564 203 S HA 0.240 4.710 4.470 -0.001 0.000 0.231 203 S C 0.025 174.384 174.600 -0.402 0.000 1.067 203 S CA -0.248 57.757 58.200 -0.326 0.000 0.908 203 S CB 0.644 63.639 63.200 -0.341 0.000 0.809 203 S HN 0.381 nan 8.310 nan 0.000 0.491 204 F N 0.425 120.184 119.950 -0.318 0.000 2.693 204 F HA 0.805 5.332 4.527 -0.000 0.000 0.309 204 F C -1.246 174.586 175.800 0.053 0.000 1.129 204 F CA -1.415 56.456 58.000 -0.215 0.000 0.948 204 F CB 0.970 39.756 39.000 -0.357 0.000 1.315 204 F HN -0.280 nan 8.300 nan 0.000 0.447 205 Q N 1.573 121.521 119.800 0.246 0.000 2.274 205 Q HA 0.622 4.961 4.340 -0.001 0.000 0.260 205 Q C -1.280 174.873 176.000 0.255 0.000 0.974 205 Q CA -0.905 55.055 55.803 0.261 0.000 0.876 205 Q CB 2.078 30.907 28.738 0.151 0.000 1.297 205 Q HN 0.741 nan 8.270 nan 0.000 0.446 206 V N 5.229 125.188 119.914 0.075 0.000 2.599 206 V HA 0.174 4.293 4.120 -0.001 0.000 0.300 206 V C 0.352 176.418 176.094 -0.048 0.000 1.034 206 V CA 0.072 62.280 62.300 -0.153 0.000 1.115 206 V CB 0.155 31.620 31.823 -0.596 0.000 0.934 206 V HN 0.628 nan 8.190 nan 0.000 0.485 207 R N 4.082 124.517 120.500 -0.108 0.000 2.474 207 R HA 0.452 4.792 4.340 -0.001 0.000 0.295 207 R C -0.188 176.170 176.300 0.097 0.000 0.980 207 R CA -0.637 55.434 56.100 -0.049 0.000 0.934 207 R CB 0.865 31.015 30.300 -0.249 0.000 1.101 207 R HN 0.851 nan 8.270 nan 0.000 0.469 208 N N 0.219 118.987 118.700 0.112 0.000 3.741 208 N HA -0.102 4.638 4.740 -0.001 0.000 0.259 208 N C -0.461 175.075 175.510 0.044 0.000 1.060 208 N CA 0.818 53.922 53.050 0.091 0.000 0.673 208 N CB -1.321 37.229 38.487 0.105 0.000 1.261 208 N HN 0.778 nan 8.380 nan 0.000 0.602 209 A N -1.303 121.546 122.820 0.049 0.000 2.390 209 A HA 0.413 4.733 4.320 -0.001 0.000 0.232 209 A C 0.780 178.380 177.584 0.027 0.000 1.233 209 A CA 0.138 52.210 52.037 0.059 0.000 0.907 209 A CB 0.686 19.737 19.000 0.084 0.000 0.967 209 A HN 0.111 nan 8.150 nan 0.000 0.512 210 V N 1.506 121.424 119.914 0.006 0.000 2.715 210 V HA 0.073 4.192 4.120 -0.001 0.000 0.299 210 V C -1.040 175.038 176.094 -0.027 0.000 1.054 210 V CA -0.996 61.300 62.300 -0.008 0.000 1.077 210 V CB 0.651 32.469 31.823 -0.009 0.000 0.972 210 V HN 0.250 nan 8.190 nan 0.000 0.484 211 P HA -0.300 nan 4.420 nan 0.000 0.214 211 P C 1.455 178.724 177.300 -0.051 0.000 1.099 211 P CA 1.763 64.839 63.100 -0.041 0.000 0.976 211 P CB 0.043 31.724 31.700 -0.032 0.000 0.774 212 Q N 0.133 119.905 119.800 -0.046 0.000 2.002 212 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 212 Q C 2.200 178.154 176.000 -0.075 0.000 0.988 212 Q CA 2.243 58.017 55.803 -0.048 0.000 0.843 212 Q CB -1.496 27.221 28.738 -0.035 0.000 0.908 212 Q HN 0.588 nan 8.270 nan 0.000 0.420 213 E N 0.221 120.364 120.200 -0.094 0.000 2.219 213 E HA -0.175 4.175 4.350 -0.001 0.000 0.198 213 E C 1.601 178.006 176.600 -0.325 0.000 0.998 213 E CA 1.406 57.706 56.400 -0.167 0.000 0.818 213 E CB -0.333 29.289 29.700 -0.129 0.000 0.741 213 E HN 0.098 nan 8.360 nan 0.000 0.477 214 S N 0.586 116.160 115.700 -0.210 0.000 2.561 214 S HA 0.075 4.544 4.470 -0.001 0.000 0.225 214 S C 0.739 175.291 174.600 -0.080 0.000 0.977 214 S CA -0.312 57.777 58.200 -0.185 0.000 0.926 214 S CB -0.373 62.787 63.200 -0.066 0.000 0.769 214 S HN 0.372 nan 8.310 nan 0.000 0.533 215 L N 2.335 123.523 121.223 -0.057 0.000 2.660 215 L HA 0.054 4.393 4.340 -0.001 0.000 0.272 215 L C 0.271 177.238 176.870 0.162 0.000 1.194 215 L CA 0.328 55.184 54.840 0.027 0.000 0.945 215 L CB -0.132 41.929 42.059 0.003 0.000 1.212 215 L HN 0.308 nan 8.230 nan 0.000 0.490 216 L N 2.722 124.001 121.223 0.093 0.000 4.884 216 L HA -0.286 4.054 4.340 -0.001 0.000 0.430 216 L C -0.412 176.495 176.870 0.062 0.000 1.087 216 L CA 0.298 55.177 54.840 0.065 0.000 1.033 216 L CB -2.039 40.044 42.059 0.040 0.000 2.030 216 L HN 0.809 nan 8.230 nan 0.000 0.762 217 H N 0.632 119.675 119.070 -0.045 0.000 2.882 217 H HA 0.260 4.816 4.556 -0.001 0.000 0.258 217 H C 1.042 176.378 175.328 0.014 0.000 1.579 217 H CA -0.163 55.868 56.048 -0.029 0.000 1.340 217 H CB 0.095 29.850 29.762 -0.013 0.000 1.645 217 H HN 0.155 nan 8.280 nan 0.000 0.541 218 N N 0.882 119.579 118.700 -0.004 0.000 2.187 218 N HA 0.098 4.837 4.740 -0.001 0.000 0.212 218 N C -0.605 174.835 175.510 -0.118 0.000 1.152 218 N CA 0.199 53.216 53.050 -0.055 0.000 0.872 218 N CB 0.740 39.139 38.487 -0.146 0.000 1.025 218 N HN 0.301 nan 8.380 nan 0.000 0.514 219 c N -0.067 118.402 118.600 -0.218 0.000 2.971 219 c HA 0.675 5.244 4.570 -0.001 0.000 0.310 219 c C -0.039 173.925 174.090 -0.210 0.000 1.285 219 c CA -0.730 55.251 56.329 -0.580 0.000 1.593 219 c CB 2.389 44.168 42.510 -1.220 0.000 2.076 219 c HN -0.084 nan 8.230 nan 0.000 0.472 220 V N 1.823 121.646 119.914 -0.151 0.000 2.656 220 V HA 0.727 4.847 4.120 -0.001 0.000 0.307 220 V C -0.996 175.295 176.094 0.329 0.000 1.051 220 V CA -0.198 62.032 62.300 -0.117 0.000 0.893 220 V CB 1.608 33.121 31.823 -0.517 0.000 0.999 220 V HN 0.973 nan 8.190 nan 0.000 0.426 221 W N 5.061 126.404 121.300 0.072 0.000 2.975 221 W HA 0.882 5.542 4.660 -0.001 0.000 0.342 221 W C -1.600 174.920 176.519 0.002 0.000 1.168 221 W CA -2.322 55.032 57.345 0.015 0.000 1.141 221 W CB 0.674 29.898 29.460 -0.395 0.000 1.445 221 W HN 0.408 nan 8.180 nan 0.000 0.560 222 I N 3.062 123.837 120.570 0.342 0.000 2.377 222 I HA 0.219 4.388 4.170 -0.001 0.000 0.293 222 I C -0.730 175.506 176.117 0.198 0.000 0.987 222 I CA -0.868 60.574 61.300 0.237 0.000 1.185 222 I CB 1.247 39.314 38.000 0.112 0.000 1.341 222 I HN 0.462 nan 8.210 nan 0.000 0.455 223 H N 4.935 124.095 119.070 0.150 0.000 2.906 223 H HA 0.490 5.045 4.556 -0.001 0.000 0.324 223 H C 0.306 175.701 175.328 0.112 0.000 0.973 223 H CA 0.069 56.147 56.048 0.050 0.000 1.321 223 H CB 0.996 30.792 29.762 0.057 0.000 1.535 223 H HN 0.823 nan 8.280 nan 0.000 0.518 224 G N 3.310 112.252 108.800 0.236 0.000 2.602 224 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.310 224 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.310 224 G C 0.979 175.892 174.900 0.023 0.000 1.183 224 G CA 0.623 45.761 45.100 0.062 0.000 0.979 224 G HN 0.587 nan 8.290 nan 0.000 0.545 225 S N 1.633 117.337 115.700 0.006 0.000 2.575 225 S HA 0.381 4.850 4.470 -0.001 0.000 0.215 225 S C 0.357 174.988 174.600 0.052 0.000 0.966 225 S CA 0.956 59.165 58.200 0.015 0.000 0.911 225 S CB 0.375 63.590 63.200 0.025 0.000 0.780 225 S HN 0.516 nan 8.310 nan 0.000 0.514 226 E N 0.911 121.118 120.200 0.012 0.000 2.195 226 E HA 0.491 4.840 4.350 -0.001 0.000 0.271 226 E C -1.026 175.444 176.600 -0.216 0.000 0.923 226 E CA -0.448 55.855 56.400 -0.162 0.000 0.790 226 E CB 1.688 31.180 29.700 -0.347 0.000 1.155 226 E HN -0.114 nan 8.360 nan 0.000 0.402 227 V N 3.912 123.612 119.914 -0.357 0.000 2.347 227 V HA 0.376 4.495 4.120 -0.001 0.000 0.280 227 V C -1.036 174.819 176.094 -0.399 0.000 1.021 227 V CA -0.685 61.418 62.300 -0.329 0.000 0.847 227 V CB 0.079 31.536 31.823 -0.610 0.000 0.990 227 V HN 0.567 nan 8.190 nan 0.000 0.444 228 Y N 3.455 123.736 120.300 -0.032 0.000 2.429 228 Y HA 0.407 4.957 4.550 -0.000 0.000 0.342 228 Y C 0.883 176.601 175.900 -0.302 0.000 1.004 228 Y CA -1.066 56.963 58.100 -0.119 0.000 1.075 228 Y CB 1.561 39.988 38.460 -0.054 0.000 1.214 228 Y HN 0.707 nan 8.280 nan 0.000 0.455 229 N N 1.889 120.556 118.700 -0.056 0.000 2.467 229 N HA 0.395 5.135 4.740 -0.001 0.000 0.262 229 N C -0.919 174.544 175.510 -0.077 0.000 1.234 229 N CA -0.475 52.539 53.050 -0.060 0.000 0.952 229 N CB 1.670 40.304 38.487 0.245 0.000 1.158 229 N HN 0.568 nan 8.380 nan 0.000 0.463 230 Q N 0.396 120.107 119.800 -0.148 0.000 2.578 230 Q HA 0.399 4.739 4.340 -0.001 0.000 0.284 230 Q C -1.652 174.131 176.000 -0.362 0.000 0.960 230 Q CA -0.527 55.007 55.803 -0.448 0.000 0.809 230 Q CB 1.585 29.671 28.738 -1.086 0.000 1.462 230 Q HN 0.675 nan 8.270 nan 0.000 0.392 231 I N 2.691 122.948 120.570 -0.522 0.000 2.587 231 I HA -0.052 4.118 4.170 -0.001 0.000 0.284 231 I C 1.162 177.270 176.117 -0.015 0.000 1.134 231 I CA -0.160 60.966 61.300 -0.291 0.000 1.410 231 I CB 0.471 38.302 38.000 -0.282 0.000 1.392 231 I HN 0.787 nan 8.210 nan 0.000 0.545 232 c N 4.388 122.910 118.600 -0.130 0.000 2.396 232 c HA -0.204 4.366 4.570 -0.001 0.000 0.277 232 c C 2.289 176.308 174.090 -0.118 0.000 1.231 232 c CA 1.530 57.661 56.329 -0.330 0.000 1.775 232 c CB -1.647 40.621 42.510 -0.403 0.000 2.036 232 c HN 0.970 nan 8.230 nan 0.000 0.484 233 N N 0.249 119.014 118.700 0.108 0.000 2.467 233 N HA -0.047 4.693 4.740 -0.001 0.000 0.184 233 N C 0.178 175.842 175.510 0.256 0.000 1.106 233 N CA 0.451 53.620 53.050 0.198 0.000 0.892 233 N CB -0.957 37.635 38.487 0.174 0.000 0.969 233 N HN 0.354 nan 8.380 nan 0.000 0.454 234 T N 0.653 115.420 114.554 0.355 0.000 2.902 234 T HA -0.004 4.346 4.350 -0.001 0.000 0.301 234 T C 0.153 175.188 174.700 0.558 0.000 1.012 234 T CA -0.145 62.200 62.100 0.408 0.000 1.151 234 T CB 0.599 69.691 68.868 0.373 0.000 0.946 234 T HN 0.262 nan 8.240 nan 0.000 0.542 235 S N 2.640 118.536 115.700 0.326 0.000 2.510 235 S HA 0.460 4.930 4.470 -0.001 0.000 0.279 235 S C -0.007 174.679 174.600 0.143 0.000 1.284 235 S CA -0.366 57.999 58.200 0.275 0.000 1.059 235 S CB 0.255 63.538 63.200 0.138 0.000 0.901 235 S HN 0.727 nan 8.310 nan 0.000 0.491 236 S N 2.871 118.657 115.700 0.143 0.000 2.656 236 S HA 0.514 4.983 4.470 -0.001 0.000 0.273 236 S C -1.255 173.304 174.600 -0.069 0.000 1.168 236 S CA -0.746 57.273 58.200 -0.302 0.000 0.817 236 S CB 0.525 63.210 63.200 -0.858 0.000 1.146 236 S HN 0.745 nan 8.310 nan 0.000 0.475 237 Y N 1.296 121.285 120.300 -0.517 0.000 2.220 237 Y HA 0.457 5.006 4.550 -0.001 0.000 0.347 237 Y C 1.121 176.886 175.900 -0.224 0.000 1.311 237 Y CA -0.077 57.739 58.100 -0.473 0.000 1.593 237 Y CB 0.843 38.708 38.460 -0.991 0.000 1.419 237 Y HN 0.779 nan 8.280 nan 0.000 0.614 238 S N -0.318 115.460 115.700 0.130 0.000 2.588 238 S HA 0.649 5.119 4.470 -0.001 0.000 0.269 238 S C -1.435 173.217 174.600 0.087 0.000 1.157 238 S CA -1.014 57.317 58.200 0.217 0.000 0.824 238 S CB 1.614 64.947 63.200 0.221 0.000 1.126 238 S HN 0.495 nan 8.310 nan 0.000 0.464 239 I N 1.045 121.605 120.570 -0.018 0.000 2.418 239 I HA 0.426 4.596 4.170 -0.001 0.000 0.287 239 I C -0.684 175.319 176.117 -0.190 0.000 1.008 239 I CA -0.539 60.567 61.300 -0.324 0.000 1.104 239 I CB 1.496 39.166 38.000 -0.550 0.000 1.264 239 I HN 0.689 nan 8.210 nan 0.000 0.438 240 c N 4.519 122.953 118.600 -0.277 0.000 2.364 240 c HA 0.571 5.141 4.570 -0.001 0.000 0.356 240 c C 0.261 174.248 174.090 -0.172 0.000 1.201 240 c CA -0.401 55.806 56.329 -0.204 0.000 2.227 240 c CB 0.945 43.314 42.510 -0.235 0.000 2.387 240 c HN 0.745 nan 8.230 nan 0.000 0.546 241 E N 1.590 121.657 120.200 -0.222 0.000 2.314 241 E HA 0.515 4.865 4.350 -0.001 0.000 0.272 241 E C -1.409 174.919 176.600 -0.454 0.000 0.884 241 E CA -0.523 55.680 56.400 -0.328 0.000 0.753 241 E CB 1.525 31.032 29.700 -0.321 0.000 1.213 241 E HN 0.676 nan 8.360 nan 0.000 0.432 242 K N 2.230 122.482 120.400 -0.247 0.000 2.508 242 K HA 0.181 4.501 4.320 -0.001 0.000 0.260 242 K C -1.137 175.357 176.600 -0.177 0.000 0.949 242 K CA -0.717 55.446 56.287 -0.207 0.000 0.834 242 K CB 1.749 34.081 32.500 -0.281 0.000 1.365 242 K HN 0.683 nan 8.250 nan 0.000 0.437 243 E N 3.522 123.661 120.200 -0.100 0.000 2.354 243 E HA 0.102 4.451 4.350 -0.001 0.000 0.269 243 E C -0.253 176.284 176.600 -0.106 0.000 1.036 243 E CA -0.557 55.795 56.400 -0.080 0.000 0.876 243 E CB 1.004 30.688 29.700 -0.028 0.000 1.009 243 E HN 0.391 nan 8.360 nan 0.000 0.416 244 L N 1.987 123.157 121.223 -0.090 0.000 2.499 244 L HA 0.306 4.646 4.340 -0.001 0.000 0.273 244 L C 0.042 176.868 176.870 -0.074 0.000 1.195 244 L CA 1.107 55.899 54.840 -0.081 0.000 0.882 244 L CB -0.027 41.997 42.059 -0.059 0.000 1.133 244 L HN 0.979 nan 8.230 nan 0.000 0.483 245 K N 0.000 120.351 120.400 -0.081 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 245 K CA 0.000 nan 56.287 nan 0.000 0.838 245 K CB 0.000 nan 32.500 nan 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543