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 2bph_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 0.000 175.981 176.000 -0.032 0.000 1.003 117 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 117 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 118 S N -0.676 114.997 115.700 -0.044 0.000 2.566 118 S HA 0.827 5.297 4.470 -0.000 0.000 0.298 118 S C -0.667 173.893 174.600 -0.067 0.000 1.083 118 S CA -0.531 57.644 58.200 -0.041 0.000 0.978 118 S CB 1.515 64.690 63.200 -0.043 0.000 1.073 118 S HN 0.623 nan 8.310 nan 0.000 0.491 119 c N 2.071 120.644 118.600 -0.046 0.000 2.562 119 c HA 0.662 5.232 4.570 -0.000 0.000 0.332 119 c C -0.000 174.032 174.090 -0.097 0.000 1.201 119 c CA -0.853 55.428 56.329 -0.082 0.000 1.803 119 c CB 0.753 43.291 42.510 0.045 0.000 2.328 119 c HN 0.897 nan 8.230 nan 0.000 0.500 120 L N 3.066 124.133 121.223 -0.260 0.000 2.483 120 L HA 0.250 4.590 4.340 -0.000 0.000 0.275 120 L C -1.982 174.941 176.870 0.088 0.000 1.220 120 L CA -1.099 53.620 54.840 -0.201 0.000 0.833 120 L CB -0.385 41.340 42.059 -0.556 0.000 1.102 120 L HN 0.445 nan 8.230 nan 0.000 0.490 121 P HA 0.109 nan 4.420 nan 0.000 0.265 121 P C -0.057 177.420 177.300 0.294 0.000 1.193 121 P CA 0.297 63.500 63.100 0.171 0.000 0.765 121 P CB 0.334 32.103 31.700 0.115 0.000 0.823 122 N N -1.509 117.339 118.700 0.246 0.000 2.972 122 N HA -0.157 4.583 4.740 -0.000 0.000 0.225 122 N C -0.549 175.125 175.510 0.272 0.000 0.883 122 N CA 1.197 54.382 53.050 0.225 0.000 1.010 122 N CB -1.464 37.127 38.487 0.173 0.000 1.052 122 N HN 0.413 nan 8.380 nan 0.000 0.598 123 W N 1.435 122.804 121.300 0.115 0.000 2.390 123 W HA 0.739 5.399 4.660 -0.001 0.000 0.362 123 W C 0.737 177.360 176.519 0.173 0.000 1.206 123 W CA -0.324 57.111 57.345 0.151 0.000 1.355 123 W CB 0.597 30.111 29.460 0.090 0.000 1.278 123 W HN -0.148 nan 8.180 nan 0.000 0.653 124 I N 2.368 123.246 120.570 0.513 0.000 2.478 124 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 124 I C -0.429 175.936 176.117 0.413 0.000 1.042 124 I CA -1.129 60.424 61.300 0.423 0.000 1.067 124 I CB 1.691 39.988 38.000 0.494 0.000 1.233 124 I HN 0.266 nan 8.210 nan 0.000 0.431 125 M N 6.746 126.500 119.600 0.257 0.000 2.200 125 M HA 0.297 4.777 4.480 -0.000 0.000 0.355 125 M C -1.006 175.378 176.300 0.140 0.000 1.283 125 M CA 0.590 55.990 55.300 0.167 0.000 1.124 125 M CB 0.414 33.060 32.600 0.077 0.000 1.625 125 M HN 0.605 nan 8.290 nan 0.000 0.463 126 H N 3.568 122.612 119.070 -0.043 0.000 3.086 126 H HA 0.360 4.916 4.556 -0.000 0.000 0.353 126 H C 0.205 175.467 175.328 -0.109 0.000 1.134 126 H CA 0.511 56.392 56.048 -0.278 0.000 1.248 126 H CB 1.328 30.395 29.762 -1.158 0.000 1.878 126 H HN 0.953 nan 8.280 nan 0.000 0.527 127 G N 4.127 112.536 108.800 -0.651 0.000 2.651 127 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.315 127 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.315 127 G C 0.263 175.082 174.900 -0.134 0.000 1.258 127 G CA 0.930 45.833 45.100 -0.330 0.000 1.002 127 G HN 0.600 nan 8.290 nan 0.000 0.551 128 K N 0.840 121.205 120.400 -0.057 0.000 2.493 128 K HA 0.558 4.878 4.320 -0.000 0.000 0.207 128 K C 0.103 176.660 176.600 -0.071 0.000 1.033 128 K CA 0.472 56.728 56.287 -0.051 0.000 1.161 128 K CB 0.750 33.233 32.500 -0.028 0.000 0.873 128 K HN 0.320 nan 8.250 nan 0.000 0.491 129 S N -0.480 115.158 115.700 -0.103 0.000 2.618 129 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 129 S C -1.055 173.387 174.600 -0.263 0.000 1.138 129 S CA -0.846 57.201 58.200 -0.254 0.000 0.844 129 S CB 1.560 64.454 63.200 -0.510 0.000 1.127 129 S HN 0.144 nan 8.310 nan 0.000 0.474 130 c N 2.437 120.877 118.600 -0.267 0.000 2.341 130 c HA 0.707 5.277 4.570 -0.000 0.000 0.338 130 c C -0.974 173.117 174.090 0.001 0.000 1.257 130 c CA -0.682 55.625 56.329 -0.037 0.000 1.883 130 c CB -0.885 41.609 42.510 -0.025 0.000 2.334 130 c HN 0.801 nan 8.230 nan 0.000 0.524 131 Y N 1.987 122.554 120.300 0.444 0.000 2.446 131 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 131 Y C -0.016 175.892 175.900 0.013 0.000 0.984 131 Y CA -0.922 57.311 58.100 0.222 0.000 1.058 131 Y CB 0.955 39.502 38.460 0.146 0.000 1.220 131 Y HN 0.426 nan 8.280 nan 0.000 0.455 132 L N 4.697 125.623 121.223 -0.495 0.000 2.294 132 L HA 0.462 4.802 4.340 -0.000 0.000 0.283 132 L C -1.614 174.955 176.870 -0.501 0.000 1.015 132 L CA -0.640 53.694 54.840 -0.843 0.000 0.831 132 L CB 0.296 41.301 42.059 -1.756 0.000 1.217 132 L HN 0.607 nan 8.230 nan 0.000 0.420 133 F N 2.817 122.615 119.950 -0.255 0.000 2.413 133 F HA 0.158 4.685 4.527 0.000 0.000 0.359 133 F C 0.994 176.589 175.800 -0.342 0.000 1.122 133 F CA 0.030 57.843 58.000 -0.313 0.000 1.160 133 F CB 1.327 40.144 39.000 -0.304 0.000 1.146 133 F HN 0.371 nan 8.300 nan 0.000 0.514 134 S N 4.865 120.409 115.700 -0.259 0.000 2.404 134 S HA 0.407 4.877 4.470 -0.000 0.000 0.309 134 S C -0.387 173.890 174.600 -0.538 0.000 1.076 134 S CA -0.539 57.517 58.200 -0.240 0.000 1.095 134 S CB -0.338 62.792 63.200 -0.117 0.000 0.972 134 S HN 0.391 nan 8.310 nan 0.000 0.484 135 F N 3.948 123.621 119.950 -0.461 0.000 2.606 135 F HA 0.424 4.951 4.527 0.000 0.000 0.347 135 F C 0.949 176.067 175.800 -1.137 0.000 1.207 135 F CA -0.233 57.072 58.000 -1.159 0.000 1.306 135 F CB 0.307 38.903 39.000 -0.673 0.000 1.657 135 F HN 0.425 nan 8.300 nan 0.000 0.606 136 S N 0.169 115.370 115.700 -0.832 0.000 2.543 136 S HA 0.680 5.150 4.470 -0.000 0.000 0.271 136 S C -0.181 174.434 174.600 0.025 0.000 1.148 136 S CA -0.724 57.311 58.200 -0.274 0.000 0.914 136 S CB 1.136 64.224 63.200 -0.188 0.000 1.096 136 S HN 0.516 nan 8.310 nan 0.000 0.471 137 G N 2.954 111.866 108.800 0.186 0.000 2.403 137 G HA2 0.504 4.464 3.960 -0.000 0.000 0.259 137 G HA3 0.504 4.464 3.960 -0.000 0.000 0.259 137 G C -0.527 174.456 174.900 0.138 0.000 1.244 137 G CA -0.090 45.131 45.100 0.201 0.000 0.849 137 G HN 0.599 nan 8.290 nan 0.000 0.532 138 N N -0.557 118.267 118.700 0.206 0.000 2.745 138 N HA 0.311 5.051 4.740 -0.000 0.000 0.256 138 N C 0.188 175.918 175.510 0.366 0.000 1.268 138 N CA -0.338 52.840 53.050 0.214 0.000 0.887 138 N CB 1.904 40.474 38.487 0.139 0.000 1.575 138 N HN 0.614 nan 8.380 nan 0.000 0.496 139 S N 0.162 116.025 115.700 0.272 0.000 2.587 139 S HA 0.015 4.485 4.470 -0.000 0.000 0.260 139 S C 1.248 175.813 174.600 -0.057 0.000 1.353 139 S CA -0.210 58.130 58.200 0.233 0.000 0.995 139 S CB 0.483 63.801 63.200 0.197 0.000 0.912 139 S HN 0.776 nan 8.310 nan 0.000 0.568 140 W N 0.782 121.530 121.300 -0.920 0.000 2.363 140 W HA -0.102 4.557 4.660 -0.001 0.000 0.296 140 W C 1.648 177.838 176.519 -0.549 0.000 1.212 140 W CA 1.214 57.728 57.345 -1.385 0.000 1.260 140 W CB -0.551 27.819 29.460 -1.816 0.000 1.131 140 W HN 0.851 nan 8.180 nan 0.000 0.530 141 Y N -0.178 120.095 120.300 -0.045 0.000 2.089 141 Y HA -0.165 4.386 4.550 0.001 0.000 0.282 141 Y C 2.806 178.628 175.900 -0.130 0.000 1.139 141 Y CA 1.233 59.309 58.100 -0.040 0.000 1.123 141 Y CB -1.285 37.219 38.460 0.073 0.000 0.980 141 Y HN -0.006 nan 8.280 nan 0.000 0.493 142 G N -0.571 108.303 108.800 0.122 0.000 2.440 142 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 142 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 142 G C 1.787 176.703 174.900 0.027 0.000 1.154 142 G CA 1.336 46.480 45.100 0.073 0.000 0.767 142 G HN 0.360 nan 8.290 nan 0.000 0.552 143 S N 0.331 116.007 115.700 -0.039 0.000 2.359 143 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 143 S C 2.135 176.660 174.600 -0.126 0.000 1.035 143 S CA 1.645 59.826 58.200 -0.031 0.000 1.018 143 S CB -0.269 62.922 63.200 -0.015 0.000 0.876 143 S HN 0.599 nan 8.310 nan 0.000 0.448 144 K N 1.779 121.960 120.400 -0.365 0.000 2.032 144 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 144 K C 2.387 178.909 176.600 -0.129 0.000 1.048 144 K CA 1.560 57.624 56.287 -0.371 0.000 0.927 144 K CB -0.203 31.890 32.500 -0.679 0.000 0.712 144 K HN 0.442 nan 8.250 nan 0.000 0.441 145 R N -0.835 119.630 120.500 -0.058 0.000 2.115 145 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 145 R C 2.244 178.575 176.300 0.053 0.000 1.111 145 R CA 1.758 57.865 56.100 0.012 0.000 0.976 145 R CB -0.809 29.512 30.300 0.035 0.000 0.870 145 R HN 0.356 nan 8.270 nan 0.000 0.445 146 H N 0.776 119.834 119.070 -0.020 0.000 2.353 146 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 146 H C 1.698 177.035 175.328 0.016 0.000 1.090 146 H CA 2.126 58.174 56.048 0.001 0.000 1.327 146 H CB -0.406 29.352 29.762 -0.006 0.000 1.383 146 H HN 0.301 nan 8.280 nan 0.000 0.508 147 c N -0.184 118.355 118.600 -0.100 0.000 2.413 147 c HA -0.120 4.450 4.570 -0.000 0.000 0.276 147 c C 3.024 177.092 174.090 -0.037 0.000 1.248 147 c CA 1.441 57.709 56.329 -0.102 0.000 1.742 147 c CB -0.947 41.535 42.510 -0.047 0.000 2.017 147 c HN 0.663 nan 8.230 nan 0.000 0.481 148 S N 0.206 115.899 115.700 -0.013 0.000 2.387 148 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 148 S C 1.753 176.357 174.600 0.007 0.000 1.026 148 S CA 1.027 59.238 58.200 0.018 0.000 0.972 148 S CB -0.445 62.769 63.200 0.024 0.000 0.814 148 S HN 0.689 nan 8.310 nan 0.000 0.477 149 Q N 0.384 120.180 119.800 -0.008 0.000 2.297 149 Q HA 0.038 4.378 4.340 -0.000 0.000 0.208 149 Q C 1.280 177.271 176.000 -0.014 0.000 0.981 149 Q CA 0.789 56.589 55.803 -0.005 0.000 0.876 149 Q CB -0.284 28.461 28.738 0.011 0.000 0.921 149 Q HN 0.485 nan 8.270 nan 0.000 0.446 150 L N -1.062 120.145 121.223 -0.027 0.000 2.628 150 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 150 L C 0.979 177.848 176.870 -0.003 0.000 1.137 150 L CA 0.161 55.014 54.840 0.021 0.000 0.909 150 L CB 0.274 42.415 42.059 0.135 0.000 1.137 150 L HN 0.325 nan 8.230 nan 0.000 0.470 151 G N 0.165 108.961 108.800 -0.006 0.000 2.155 151 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 151 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 151 G C 0.308 175.210 174.900 0.003 0.000 0.983 151 G CA 0.327 45.416 45.100 -0.017 0.000 0.676 151 G HN 0.521 nan 8.290 nan 0.000 0.528 152 A N -0.166 122.681 122.820 0.045 0.000 2.889 152 A HA 1.028 5.348 4.320 -0.000 0.000 0.235 152 A C 0.106 177.747 177.584 0.095 0.000 1.307 152 A CA 0.224 52.294 52.037 0.056 0.000 0.917 152 A CB 0.946 20.053 19.000 0.179 0.000 1.546 152 A HN 1.580 nan 8.150 nan 0.000 0.472 153 H N -1.719 117.397 119.070 0.077 0.000 3.037 153 H HA 0.489 5.045 4.556 -0.000 0.000 0.355 153 H C -1.547 173.822 175.328 0.068 0.000 1.263 153 H CA -0.896 55.187 56.048 0.059 0.000 1.129 153 H CB 0.266 30.072 29.762 0.073 0.000 1.861 153 H HN 0.529 nan 8.280 nan 0.000 0.546 154 L N 1.694 123.014 121.223 0.162 0.000 2.506 154 L HA -0.076 4.264 4.340 -0.000 0.000 0.281 154 L C 0.695 177.737 176.870 0.286 0.000 1.228 154 L CA -0.559 54.366 54.840 0.142 0.000 0.850 154 L CB 0.062 42.186 42.059 0.109 0.000 1.110 154 L HN 0.438 nan 8.230 nan 0.000 0.496 155 L N 4.218 125.566 121.223 0.208 0.000 2.640 155 L HA -0.081 4.259 4.340 -0.000 0.000 0.280 155 L C 0.188 177.258 176.870 0.334 0.000 1.229 155 L CA 0.900 55.883 54.840 0.239 0.000 0.919 155 L CB -0.179 41.984 42.059 0.174 0.000 1.168 155 L HN 0.482 nan 8.230 nan 0.000 0.496 156 K N 6.367 126.885 120.400 0.196 0.000 2.293 156 K HA 0.405 4.725 4.320 -0.000 0.000 0.267 156 K C -0.826 175.540 176.600 -0.391 0.000 1.010 156 K CA -0.562 55.525 56.287 -0.335 0.000 0.875 156 K CB 0.539 32.837 32.500 -0.338 0.000 1.106 156 K HN 0.701 nan 8.250 nan 0.000 0.450 157 I N 5.169 125.397 120.570 -0.571 0.000 2.308 157 I HA 0.027 4.197 4.170 -0.000 0.000 0.293 157 I C 0.099 176.217 176.117 0.002 0.000 1.078 157 I CA -0.157 61.168 61.300 0.042 0.000 1.292 157 I CB 1.088 39.418 38.000 0.551 0.000 1.423 157 I HN 0.728 nan 8.210 nan 0.000 0.493 158 D N 3.987 124.402 120.400 0.025 0.000 2.249 158 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 158 D C -0.096 176.273 176.300 0.116 0.000 0.962 158 D CA 0.839 54.857 54.000 0.030 0.000 0.860 158 D CB 0.186 40.998 40.800 0.019 0.000 0.955 158 D HN 0.697 nan 8.370 nan 0.000 0.505 159 N N -2.865 115.945 118.700 0.183 0.000 3.227 159 N HA 0.181 4.921 4.740 -0.000 0.000 0.241 159 N C -0.242 175.419 175.510 0.253 0.000 1.480 159 N CA -0.638 52.517 53.050 0.174 0.000 0.886 159 N CB 0.839 39.399 38.487 0.122 0.000 1.406 159 N HN -0.337 nan 8.380 nan 0.000 0.514 160 S N -0.529 115.296 115.700 0.208 0.000 2.368 160 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 160 S C 1.352 176.120 174.600 0.280 0.000 1.030 160 S CA 0.821 59.174 58.200 0.255 0.000 0.999 160 S CB -0.286 63.013 63.200 0.165 0.000 0.844 160 S HN 0.439 nan 8.310 nan 0.000 0.459 161 K N 1.337 121.867 120.400 0.218 0.000 2.032 161 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 161 K C 2.154 178.924 176.600 0.284 0.000 1.048 161 K CA 1.296 57.716 56.287 0.222 0.000 0.927 161 K CB -0.555 32.052 32.500 0.178 0.000 0.712 161 K HN 0.543 nan 8.250 nan 0.000 0.441 162 E N -0.249 120.127 120.200 0.293 0.000 2.072 162 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 162 E C 1.976 178.743 176.600 0.279 0.000 0.985 162 E CA 0.709 57.303 56.400 0.323 0.000 0.801 162 E CB -0.159 29.726 29.700 0.309 0.000 0.750 162 E HN 0.228 nan 8.360 nan 0.000 0.452 163 F N 1.742 121.801 119.950 0.181 0.000 2.171 163 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 163 F C 2.213 178.056 175.800 0.072 0.000 1.090 163 F CA 1.876 59.960 58.000 0.141 0.000 1.293 163 F CB -0.007 39.122 39.000 0.215 0.000 1.013 163 F HN 0.052 nan 8.300 nan 0.000 0.486 164 E N -0.479 119.792 120.200 0.119 0.000 2.106 164 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 164 E C 2.191 178.719 176.600 -0.119 0.000 0.984 164 E CA 1.309 57.706 56.400 -0.005 0.000 0.806 164 E CB -0.460 29.310 29.700 0.117 0.000 0.750 164 E HN 0.510 nan 8.360 nan 0.000 0.458 165 F N 1.369 121.187 119.950 -0.220 0.000 2.102 165 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 165 F C 1.880 177.452 175.800 -0.380 0.000 1.105 165 F CA 1.197 58.950 58.000 -0.411 0.000 1.239 165 F CB -0.162 38.334 39.000 -0.841 0.000 0.991 165 F HN 0.012 nan 8.300 nan 0.000 0.474 166 I N 0.832 121.032 120.570 -0.617 0.000 2.226 166 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 166 I C 2.486 178.236 176.117 -0.612 0.000 1.100 166 I CA 1.536 62.445 61.300 -0.651 0.000 1.374 166 I CB -1.429 36.330 38.000 -0.401 0.000 1.057 166 I HN 0.338 nan 8.210 nan 0.000 0.413 167 E N 1.308 121.110 120.200 -0.663 0.000 2.208 167 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 167 E C 2.208 178.571 176.600 -0.394 0.000 0.988 167 E CA 1.370 57.429 56.400 -0.568 0.000 0.828 167 E CB 0.164 29.450 29.700 -0.690 0.000 0.763 167 E HN 0.533 nan 8.360 nan 0.000 0.478 168 S N 0.014 115.470 115.700 -0.408 0.000 2.419 168 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 168 S C 1.786 176.165 174.600 -0.368 0.000 1.019 168 S CA 0.862 58.864 58.200 -0.332 0.000 0.982 168 S CB -0.018 63.003 63.200 -0.299 0.000 0.789 168 S HN 0.141 nan 8.310 nan 0.000 0.490 169 Q N 1.138 120.640 119.800 -0.497 0.000 2.226 169 Q HA 0.069 4.409 4.340 -0.000 0.000 0.199 169 Q C 2.631 178.487 176.000 -0.239 0.000 0.945 169 Q CA 1.900 57.413 55.803 -0.483 0.000 0.861 169 Q CB -1.203 26.950 28.738 -0.974 0.000 0.953 169 Q HN 0.880 nan 8.270 nan 0.000 0.490 170 T N -1.066 113.313 114.554 -0.291 0.000 2.951 170 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 170 T C 1.944 176.611 174.700 -0.055 0.000 1.073 170 T CA 1.370 63.382 62.100 -0.146 0.000 1.134 170 T CB -0.217 68.532 68.868 -0.198 0.000 0.884 170 T HN 0.227 nan 8.240 nan 0.000 0.479 171 S N 1.796 117.409 115.700 -0.144 0.000 2.489 171 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 171 S C 1.924 176.440 174.600 -0.141 0.000 0.995 171 S CA 0.477 58.597 58.200 -0.133 0.000 0.934 171 S CB -0.540 62.579 63.200 -0.135 0.000 0.771 171 S HN 0.678 nan 8.310 nan 0.000 0.522 172 S N 0.297 115.883 115.700 -0.190 0.000 2.572 172 S HA 0.269 4.739 4.470 -0.000 0.000 0.228 172 S C 0.081 174.400 174.600 -0.468 0.000 0.963 172 S CA -0.650 57.369 58.200 -0.302 0.000 0.939 172 S CB -0.357 62.628 63.200 -0.357 0.000 0.804 172 S HN 0.619 nan 8.310 nan 0.000 0.480 173 H N 1.186 120.280 119.070 0.040 0.000 2.439 173 H HA 0.376 4.932 4.556 0.000 0.000 0.230 173 H C 0.244 175.652 175.328 0.133 0.000 1.420 173 H CA -0.250 55.904 56.048 0.175 0.000 1.305 173 H CB 0.355 30.404 29.762 0.479 0.000 1.667 173 H HN 0.332 nan 8.280 nan 0.000 0.515 174 R N 0.599 121.134 120.500 0.059 0.000 2.299 174 R HA 0.072 4.412 4.340 -0.000 0.000 0.197 174 R C 2.102 178.415 176.300 0.021 0.000 0.971 174 R CA 0.287 56.345 56.100 -0.070 0.000 1.030 174 R CB 0.129 30.344 30.300 -0.143 0.000 0.932 174 R HN 0.398 nan 8.270 nan 0.000 0.477 175 I N -2.000 118.588 120.570 0.030 0.000 3.241 175 I HA 0.019 4.189 4.170 -0.000 0.000 0.280 175 I C -0.365 175.674 176.117 -0.130 0.000 1.320 175 I CA 0.880 62.169 61.300 -0.018 0.000 1.413 175 I CB -0.259 37.732 38.000 -0.015 0.000 1.060 175 I HN 0.046 nan 8.210 nan 0.000 0.500 176 N N -0.445 118.160 118.700 -0.158 0.000 3.046 176 N HA 0.698 5.437 4.740 -0.000 0.000 0.243 176 N C -1.401 173.827 175.510 -0.471 0.000 1.452 176 N CA -0.366 52.381 53.050 -0.506 0.000 0.882 176 N CB 1.685 39.614 38.487 -0.931 0.000 1.425 176 N HN 0.219 nan 8.380 nan 0.000 0.517 177 A N 0.322 122.599 122.820 -0.905 0.000 2.288 177 A HA 0.854 5.174 4.320 -0.000 0.000 0.328 177 A C -1.604 175.384 177.584 -0.993 0.000 1.123 177 A CA -0.241 51.207 52.037 -0.980 0.000 0.861 177 A CB 0.443 18.154 19.000 -2.149 0.000 1.272 177 A HN 0.485 nan 8.150 nan 0.000 0.490 178 F N -0.237 119.458 119.950 -0.426 0.000 2.553 178 F HA 0.349 4.876 4.527 -0.000 0.000 0.335 178 F C -0.468 175.366 175.800 0.056 0.000 1.148 178 F CA -0.251 57.648 58.000 -0.167 0.000 0.963 178 F CB 1.146 40.091 39.000 -0.092 0.000 1.217 178 F HN 0.666 nan 8.300 nan 0.000 0.441 179 W N 5.521 127.010 121.300 0.315 0.000 2.231 179 W HA 0.410 5.071 4.660 0.001 0.000 0.341 179 W C 0.391 177.101 176.519 0.318 0.000 1.298 179 W CA -0.376 57.203 57.345 0.391 0.000 1.266 179 W CB 0.450 30.100 29.460 0.316 0.000 1.172 179 W HN 0.375 nan 8.180 nan 0.000 0.568 180 I N -0.877 120.124 120.570 0.720 0.000 3.466 180 I HA 0.728 4.898 4.170 -0.000 0.000 0.311 180 I C 0.928 177.446 176.117 0.669 0.000 1.155 180 I CA -1.278 60.351 61.300 0.548 0.000 0.959 180 I CB 1.383 39.675 38.000 0.486 0.000 1.332 180 I HN 0.465 nan 8.210 nan 0.000 0.483 181 G N 1.314 110.541 108.800 0.711 0.000 3.210 181 G HA2 0.299 4.258 3.960 -0.000 0.000 0.220 181 G HA3 0.299 4.258 3.960 -0.000 0.000 0.220 181 G C -0.240 175.107 174.900 0.746 0.000 1.200 181 G CA 0.191 45.750 45.100 0.764 0.000 0.834 181 G HN 0.335 nan 8.290 nan 0.000 0.524 182 L N 1.685 123.169 121.223 0.435 0.000 2.317 182 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 182 L C -0.069 176.732 176.870 -0.116 0.000 1.024 182 L CA -0.250 54.530 54.840 -0.100 0.000 0.810 182 L CB 2.062 43.724 42.059 -0.662 0.000 1.240 182 L HN 0.147 nan 8.230 nan 0.000 0.427 183 S N 4.045 119.674 115.700 -0.117 0.000 2.611 183 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 183 S C -1.359 173.014 174.600 -0.379 0.000 1.131 183 S CA -1.128 56.943 58.200 -0.214 0.000 0.826 183 S CB 1.439 64.228 63.200 -0.685 0.000 1.095 183 S HN 0.890 nan 8.310 nan 0.000 0.461 184 R N 0.463 120.650 120.500 -0.521 0.000 2.836 184 R HA 0.611 4.951 4.340 -0.000 0.000 0.269 184 R C -0.647 175.400 176.300 -0.422 0.000 1.010 184 R CA -0.905 54.663 56.100 -0.886 0.000 0.930 184 R CB 0.626 30.277 30.300 -1.082 0.000 1.218 184 R HN 0.493 nan 8.270 nan 0.000 0.473 185 N N -0.018 118.559 118.700 -0.204 0.000 2.333 185 N HA -0.072 4.668 4.740 -0.000 0.000 0.178 185 N C -0.234 175.223 175.510 -0.089 0.000 1.018 185 N CA 1.047 54.094 53.050 -0.004 0.000 0.882 185 N CB 0.115 38.699 38.487 0.161 0.000 0.984 185 N HN 0.667 nan 8.380 nan 0.000 0.434 186 Q N -2.163 117.538 119.800 -0.167 0.000 2.495 186 Q HA 0.510 4.850 4.340 -0.000 0.000 0.287 186 Q C 0.255 176.107 176.000 -0.248 0.000 1.078 186 Q CA -0.701 55.006 55.803 -0.160 0.000 0.793 186 Q CB 1.258 29.930 28.738 -0.110 0.000 1.459 186 Q HN -0.290 nan 8.270 nan 0.000 0.422 187 S N -0.063 115.518 115.700 -0.198 0.000 2.387 187 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 187 S C 0.590 175.035 174.600 -0.258 0.000 1.035 187 S CA 1.937 60.006 58.200 -0.218 0.000 1.014 187 S CB -0.124 62.999 63.200 -0.128 0.000 0.836 187 S HN 0.651 nan 8.310 nan 0.000 0.466 188 E N 0.336 120.412 120.200 -0.207 0.000 2.370 188 E HA 0.340 4.690 4.350 -0.000 0.000 0.194 188 E C 0.214 176.684 176.600 -0.217 0.000 1.057 188 E CA -0.203 56.084 56.400 -0.189 0.000 1.011 188 E CB 0.516 30.143 29.700 -0.122 0.000 1.132 188 E HN 0.400 nan 8.360 nan 0.000 0.450 189 G N 0.554 109.166 108.800 -0.313 0.000 2.537 189 G HA2 0.576 4.536 3.960 -0.000 0.000 0.308 189 G HA3 0.576 4.536 3.960 -0.000 0.000 0.308 189 G C -2.687 171.927 174.900 -0.478 0.000 1.237 189 G CA -1.642 43.275 45.100 -0.305 0.000 0.968 189 G HN -0.078 nan 8.290 nan 0.000 0.481 190 P HA 0.223 nan 4.420 nan 0.000 0.274 190 P C -0.809 176.122 177.300 -0.614 0.000 1.237 190 P CA -0.443 62.425 63.100 -0.387 0.000 0.793 190 P CB 0.689 32.307 31.700 -0.136 0.000 0.977 191 W N 1.944 123.003 121.300 -0.402 0.000 2.238 191 W HA 0.404 5.064 4.660 -0.000 0.000 0.321 191 W C 0.048 176.293 176.519 -0.457 0.000 1.293 191 W CA -0.177 56.801 57.345 -0.611 0.000 1.204 191 W CB 0.146 29.179 29.460 -0.712 0.000 1.167 191 W HN 0.247 nan 8.180 nan 0.000 0.553 192 F N -0.037 119.943 119.950 0.049 0.000 2.588 192 F HA 0.670 5.197 4.527 -0.000 0.000 0.314 192 F C -0.706 175.090 175.800 -0.006 0.000 1.069 192 F CA -2.385 55.629 58.000 0.023 0.000 0.931 192 F CB 0.684 39.735 39.000 0.084 0.000 1.260 192 F HN 0.225 nan 8.300 nan 0.000 0.465 193 W N 1.657 123.253 121.300 0.492 0.000 2.161 193 W HA 0.349 5.009 4.660 -0.000 0.000 0.344 193 W C 1.501 178.243 176.519 0.372 0.000 1.262 193 W CA -0.296 57.290 57.345 0.402 0.000 1.270 193 W CB 0.553 30.204 29.460 0.318 0.000 1.126 193 W HN 0.716 nan 8.180 nan 0.000 0.598 194 E N 0.777 121.352 120.200 0.626 0.000 2.114 194 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 194 E C 1.515 178.266 176.600 0.252 0.000 1.008 194 E CA 1.862 58.509 56.400 0.412 0.000 0.810 194 E CB -0.141 29.762 29.700 0.337 0.000 0.739 194 E HN 0.523 nan 8.360 nan 0.000 0.456 195 D N -0.882 119.642 120.400 0.205 0.000 2.390 195 D HA -0.044 4.595 4.640 -0.000 0.000 0.235 195 D C 1.153 177.525 176.300 0.120 0.000 1.040 195 D CA 0.906 54.971 54.000 0.108 0.000 0.923 195 D CB -0.296 40.527 40.800 0.038 0.000 0.886 195 D HN 0.292 nan 8.370 nan 0.000 0.532 196 G N -0.435 108.458 108.800 0.155 0.000 2.148 196 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 196 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 196 G C 0.310 175.297 174.900 0.145 0.000 0.981 196 G CA 0.428 45.551 45.100 0.039 0.000 0.670 196 G HN 0.665 nan 8.290 nan 0.000 0.528 197 S N 0.049 115.920 115.700 0.286 0.000 2.576 197 S HA 0.682 5.152 4.470 -0.000 0.000 0.276 197 S C 1.026 175.887 174.600 0.435 0.000 1.339 197 S CA 0.665 59.074 58.200 0.349 0.000 1.039 197 S CB 0.746 64.180 63.200 0.390 0.000 0.902 197 S HN 1.797 nan 8.310 nan 0.000 0.516 198 A N 3.732 126.765 122.820 0.354 0.000 2.425 198 A HA 0.414 4.733 4.320 -0.000 0.000 0.249 198 A C -0.217 177.521 177.584 0.256 0.000 1.084 198 A CA -0.396 51.769 52.037 0.213 0.000 0.781 198 A CB -0.176 18.840 19.000 0.027 0.000 1.019 198 A HN 0.861 nan 8.150 nan 0.000 0.490 199 F N 1.990 121.876 119.950 -0.106 0.000 2.427 199 F HA 0.591 5.118 4.527 0.000 0.000 0.352 199 F C -0.965 174.613 175.800 -0.371 0.000 1.100 199 F CA -0.064 57.853 58.000 -0.138 0.000 1.191 199 F CB 0.305 39.169 39.000 -0.228 0.000 1.128 199 F HN 0.425 nan 8.300 nan 0.000 0.533 200 F N 6.214 125.766 119.950 -0.664 0.000 2.551 200 F HA 0.380 4.907 4.527 0.000 0.000 0.316 200 F C -1.985 173.095 175.800 -1.200 0.000 1.089 200 F CA -2.168 55.400 58.000 -0.721 0.000 0.915 200 F CB 1.733 40.563 39.000 -0.283 0.000 1.186 200 F HN 0.304 nan 8.300 nan 0.000 0.456 201 P HA 0.124 nan 4.420 nan 0.000 0.220 201 P C -0.445 176.668 177.300 -0.312 0.000 1.806 201 P CA -0.124 62.604 63.100 -0.620 0.000 0.976 201 P CB -0.375 31.165 31.700 -0.266 0.000 1.952 202 N N -1.168 117.366 118.700 -0.278 0.000 2.422 202 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 202 N C 0.920 176.368 175.510 -0.103 0.000 1.080 202 N CA 0.457 53.426 53.050 -0.136 0.000 0.893 202 N CB -0.126 38.315 38.487 -0.077 0.000 0.973 202 N HN -0.004 nan 8.380 nan 0.000 0.456 203 S N -1.351 114.246 115.700 -0.171 0.000 2.882 203 S HA 0.346 4.816 4.470 -0.000 0.000 0.258 203 S C -0.378 174.093 174.600 -0.215 0.000 1.081 203 S CA -0.454 57.697 58.200 -0.082 0.000 0.886 203 S CB 0.434 63.736 63.200 0.170 0.000 0.855 203 S HN 0.434 nan 8.310 nan 0.000 0.467 204 F N 0.628 120.438 119.950 -0.232 0.000 2.693 204 F HA 0.853 5.380 4.527 -0.000 0.000 0.309 204 F C -1.134 174.677 175.800 0.018 0.000 1.129 204 F CA -1.297 56.547 58.000 -0.261 0.000 0.948 204 F CB 0.963 39.709 39.000 -0.423 0.000 1.315 204 F HN -0.222 nan 8.300 nan 0.000 0.447 205 Q N 1.092 120.970 119.800 0.130 0.000 2.257 205 Q HA 0.656 4.996 4.340 -0.000 0.000 0.262 205 Q C -1.451 174.660 176.000 0.185 0.000 0.997 205 Q CA -0.972 54.923 55.803 0.153 0.000 0.873 205 Q CB 2.209 30.994 28.738 0.079 0.000 1.312 205 Q HN 0.698 nan 8.270 nan 0.000 0.450 206 V N 4.257 124.198 119.914 0.045 0.000 2.427 206 V HA 0.349 4.469 4.120 -0.000 0.000 0.268 206 V C 0.418 176.461 176.094 -0.085 0.000 1.046 206 V CA -0.326 61.895 62.300 -0.132 0.000 0.970 206 V CB 0.628 32.149 31.823 -0.502 0.000 1.001 206 V HN 0.607 nan 8.190 nan 0.000 0.476 207 R N 3.944 124.345 120.500 -0.165 0.000 2.298 207 R HA 0.156 4.496 4.340 -0.000 0.000 0.310 207 R C 0.239 176.534 176.300 -0.009 0.000 1.068 207 R CA -0.264 55.759 56.100 -0.127 0.000 0.957 207 R CB 0.451 30.564 30.300 -0.311 0.000 1.003 207 R HN 0.691 nan 8.270 nan 0.000 0.454 208 N N 2.527 121.247 118.700 0.034 0.000 2.469 208 N HA 0.074 4.814 4.740 -0.000 0.000 0.239 208 N C -0.736 174.809 175.510 0.058 0.000 1.053 208 N CA 0.059 53.136 53.050 0.045 0.000 0.937 208 N CB 1.277 39.778 38.487 0.023 0.000 1.163 208 N HN 0.603 nan 8.380 nan 0.000 0.509 209 A N 3.926 126.806 122.820 0.100 0.000 2.842 209 A HA 0.236 4.556 4.320 -0.000 0.000 0.298 209 A C -0.014 177.548 177.584 -0.036 0.000 1.293 209 A CA -0.422 51.664 52.037 0.081 0.000 0.959 209 A CB -0.052 19.058 19.000 0.182 0.000 1.119 209 A HN 0.365 nan 8.150 nan 0.000 0.564 210 V N 2.035 121.878 119.914 -0.119 0.000 2.372 210 V HA 0.162 4.282 4.120 -0.000 0.000 0.261 210 V C -0.858 175.142 176.094 -0.158 0.000 1.055 210 V CA -0.810 61.330 62.300 -0.267 0.000 0.930 210 V CB 0.767 32.288 31.823 -0.503 0.000 1.031 210 V HN 0.539 nan 8.190 nan 0.000 0.479 211 P HA -0.036 nan 4.420 nan 0.000 0.229 211 P C 0.239 177.513 177.300 -0.044 0.000 1.160 211 P CA 0.725 63.793 63.100 -0.053 0.000 0.777 211 P CB 0.563 32.246 31.700 -0.029 0.000 0.814 212 Q N -2.045 117.723 119.800 -0.054 0.000 2.693 212 Q HA 0.376 4.716 4.340 -0.000 0.000 0.306 212 Q C -0.785 175.191 176.000 -0.040 0.000 0.969 212 Q CA -1.042 54.742 55.803 -0.033 0.000 0.757 212 Q CB 0.709 29.442 28.738 -0.009 0.000 1.494 212 Q HN -0.306 nan 8.270 nan 0.000 0.459 213 E N 0.973 121.161 120.200 -0.021 0.000 2.502 213 E HA 0.190 4.540 4.350 -0.000 0.000 0.261 213 E C -1.028 175.577 176.600 0.008 0.000 0.974 213 E CA 0.577 56.968 56.400 -0.015 0.000 0.936 213 E CB 0.995 30.689 29.700 -0.009 0.000 0.926 213 E HN 0.551 nan 8.360 nan 0.000 0.459 214 S N 2.768 118.476 115.700 0.014 0.000 2.570 214 S HA 0.295 4.765 4.470 -0.000 0.000 0.286 214 S C -0.241 174.387 174.600 0.048 0.000 1.143 214 S CA -0.664 57.580 58.200 0.073 0.000 0.921 214 S CB 0.329 63.660 63.200 0.219 0.000 1.108 214 S HN 0.417 nan 8.310 nan 0.000 0.456 215 L N 4.779 126.020 121.223 0.030 0.000 2.700 215 L HA 0.417 4.757 4.340 -0.000 0.000 0.234 215 L C 0.673 177.534 176.870 -0.015 0.000 1.156 215 L CA 0.199 55.035 54.840 -0.007 0.000 0.946 215 L CB -0.002 42.044 42.059 -0.022 0.000 1.216 215 L HN 0.631 nan 8.230 nan 0.000 0.493 216 L N -1.965 119.272 121.223 0.023 0.000 2.920 216 L HA 0.161 4.501 4.340 -0.000 0.000 0.257 216 L C 0.229 177.035 176.870 -0.108 0.000 1.150 216 L CA -0.183 54.626 54.840 -0.051 0.000 0.959 216 L CB 0.293 42.303 42.059 -0.083 0.000 1.321 216 L HN 0.217 nan 8.230 nan 0.000 0.555 217 H N 1.179 120.204 119.070 -0.075 0.000 2.998 217 H HA 0.167 4.723 4.556 0.000 0.000 0.241 217 H C 0.543 175.848 175.328 -0.039 0.000 1.852 217 H CA -0.008 55.999 56.048 -0.068 0.000 1.419 217 H CB -0.288 29.441 29.762 -0.055 0.000 1.793 217 H HN 0.097 nan 8.280 nan 0.000 0.553 218 N N 0.368 119.035 118.700 -0.056 0.000 2.184 218 N HA 0.082 4.822 4.740 -0.000 0.000 0.206 218 N C -0.597 174.824 175.510 -0.150 0.000 1.151 218 N CA 0.162 53.146 53.050 -0.110 0.000 0.878 218 N CB 0.815 39.173 38.487 -0.215 0.000 1.014 218 N HN 0.285 nan 8.380 nan 0.000 0.512 219 c N 0.541 118.991 118.600 -0.251 0.000 2.614 219 c HA 0.652 5.222 4.570 -0.000 0.000 0.320 219 c C 0.235 174.234 174.090 -0.151 0.000 1.200 219 c CA -0.741 55.263 56.329 -0.543 0.000 1.700 219 c CB 2.325 44.135 42.510 -1.166 0.000 2.275 219 c HN -0.082 nan 8.230 nan 0.000 0.492 220 V N 2.406 122.269 119.914 -0.085 0.000 2.495 220 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 220 V C -0.732 175.650 176.094 0.481 0.000 1.031 220 V CA -0.218 62.069 62.300 -0.022 0.000 0.871 220 V CB 1.403 32.970 31.823 -0.428 0.000 0.988 220 V HN 0.975 nan 8.190 nan 0.000 0.432 221 W N 5.144 126.591 121.300 0.245 0.000 2.902 221 W HA 0.879 5.539 4.660 -0.000 0.000 0.346 221 W C -1.425 175.165 176.519 0.118 0.000 1.139 221 W CA -2.375 55.067 57.345 0.162 0.000 1.139 221 W CB 0.580 29.879 29.460 -0.268 0.000 1.439 221 W HN 0.400 nan 8.180 nan 0.000 0.558 222 I N 2.540 123.375 120.570 0.442 0.000 2.359 222 I HA 0.249 4.419 4.170 -0.000 0.000 0.294 222 I C -0.829 175.454 176.117 0.278 0.000 0.987 222 I CA -0.888 60.608 61.300 0.328 0.000 1.225 222 I CB 1.238 39.329 38.000 0.153 0.000 1.366 222 I HN 0.574 nan 8.210 nan 0.000 0.466 223 H N 4.870 124.084 119.070 0.240 0.000 2.860 223 H HA 0.557 5.113 4.556 0.000 0.000 0.312 223 H C 0.309 175.727 175.328 0.150 0.000 0.995 223 H CA 0.409 56.495 56.048 0.063 0.000 1.311 223 H CB 0.936 30.640 29.762 -0.097 0.000 1.478 223 H HN 0.818 nan 8.280 nan 0.000 0.508 224 G N 3.049 111.649 108.800 -0.333 0.000 2.595 224 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.297 224 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.297 224 G C 0.936 175.788 174.900 -0.081 0.000 1.181 224 G CA 0.530 45.489 45.100 -0.236 0.000 0.963 224 G HN 0.615 nan 8.290 nan 0.000 0.541 225 S N 1.664 117.358 115.700 -0.010 0.000 2.523 225 S HA 0.324 4.794 4.470 -0.000 0.000 0.217 225 S C 0.553 175.260 174.600 0.178 0.000 0.996 225 S CA 0.713 58.943 58.200 0.050 0.000 0.921 225 S CB 0.387 63.622 63.200 0.058 0.000 0.829 225 S HN 0.590 nan 8.310 nan 0.000 0.495 226 E N 0.887 121.190 120.200 0.171 0.000 2.235 226 E HA 0.521 4.871 4.350 -0.000 0.000 0.265 226 E C -1.236 175.374 176.600 0.017 0.000 0.940 226 E CA -0.682 55.762 56.400 0.073 0.000 0.819 226 E CB 2.147 31.819 29.700 -0.047 0.000 1.206 226 E HN -0.094 nan 8.360 nan 0.000 0.409 227 V N 2.442 122.229 119.914 -0.212 0.000 2.417 227 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 227 V C -1.196 174.683 176.094 -0.358 0.000 1.024 227 V CA -0.625 61.587 62.300 -0.146 0.000 0.861 227 V CB 0.311 32.010 31.823 -0.206 0.000 0.985 227 V HN 0.550 nan 8.190 nan 0.000 0.436 228 Y N 2.449 122.779 120.300 0.051 0.000 2.477 228 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 228 Y C 0.412 176.140 175.900 -0.287 0.000 0.981 228 Y CA -1.045 57.009 58.100 -0.077 0.000 1.033 228 Y CB 1.699 40.159 38.460 -0.000 0.000 1.245 228 Y HN 0.788 nan 8.280 nan 0.000 0.455 229 N N 2.035 120.678 118.700 -0.095 0.000 2.524 229 N HA 0.544 5.284 4.740 -0.000 0.000 0.283 229 N C -1.131 174.312 175.510 -0.111 0.000 1.142 229 N CA -0.663 52.319 53.050 -0.114 0.000 0.984 229 N CB 1.134 39.698 38.487 0.129 0.000 1.155 229 N HN 0.453 nan 8.380 nan 0.000 0.467 230 Q N 0.963 120.677 119.800 -0.144 0.000 2.575 230 Q HA 0.343 4.683 4.340 -0.000 0.000 0.290 230 Q C -0.760 175.101 176.000 -0.231 0.000 0.963 230 Q CA -0.627 55.021 55.803 -0.257 0.000 0.783 230 Q CB 1.863 30.005 28.738 -0.993 0.000 1.467 230 Q HN 0.645 nan 8.270 nan 0.000 0.402 231 I N 1.113 121.413 120.570 -0.450 0.000 2.683 231 I HA -0.085 4.085 4.170 -0.000 0.000 0.286 231 I C 1.348 177.405 176.117 -0.100 0.000 1.175 231 I CA -0.138 60.957 61.300 -0.342 0.000 1.429 231 I CB 0.426 38.202 38.000 -0.373 0.000 1.371 231 I HN 0.665 nan 8.210 nan 0.000 0.569 232 c N 3.890 122.354 118.600 -0.228 0.000 2.435 232 c HA -0.119 4.451 4.570 -0.000 0.000 0.279 232 c C 2.278 176.155 174.090 -0.356 0.000 1.321 232 c CA 0.867 56.901 56.329 -0.492 0.000 1.752 232 c CB -1.510 40.558 42.510 -0.736 0.000 1.959 232 c HN 0.944 nan 8.230 nan 0.000 0.500 233 N N 0.683 119.353 118.700 -0.050 0.000 2.461 233 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 233 N C 0.156 175.790 175.510 0.207 0.000 1.134 233 N CA 0.405 53.533 53.050 0.130 0.000 0.878 233 N CB -1.060 37.563 38.487 0.226 0.000 0.972 233 N HN 0.342 nan 8.380 nan 0.000 0.456 234 T N 0.689 115.414 114.554 0.285 0.000 2.940 234 T HA 0.007 4.357 4.350 -0.000 0.000 0.309 234 T C 0.134 175.129 174.700 0.492 0.000 1.056 234 T CA -0.077 62.239 62.100 0.360 0.000 1.137 234 T CB 0.635 69.733 68.868 0.383 0.000 0.976 234 T HN 0.253 nan 8.240 nan 0.000 0.547 235 S N 2.283 118.156 115.700 0.289 0.000 2.489 235 S HA 0.567 5.037 4.470 -0.000 0.000 0.277 235 S C 0.035 174.670 174.600 0.058 0.000 1.230 235 S CA -0.519 57.819 58.200 0.230 0.000 1.053 235 S CB -0.135 63.138 63.200 0.122 0.000 0.955 235 S HN 0.909 nan 8.310 nan 0.000 0.488 236 S N 4.584 120.284 115.700 0.001 0.000 2.757 236 S HA 0.533 5.003 4.470 -0.000 0.000 0.285 236 S C -0.898 173.615 174.600 -0.145 0.000 1.196 236 S CA -0.963 57.001 58.200 -0.393 0.000 0.856 236 S CB 0.322 62.974 63.200 -0.913 0.000 1.212 236 S HN 0.685 nan 8.310 nan 0.000 0.516 237 Y N 1.002 120.981 120.300 -0.535 0.000 2.282 237 Y HA 0.600 5.150 4.550 -0.000 0.000 0.335 237 Y C 1.226 176.992 175.900 -0.222 0.000 1.335 237 Y CA -0.140 57.672 58.100 -0.479 0.000 1.529 237 Y CB 1.135 39.020 38.460 -0.959 0.000 1.429 237 Y HN 1.006 nan 8.280 nan 0.000 0.563 238 S N -0.204 115.578 115.700 0.136 0.000 2.607 238 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 238 S C -1.448 173.236 174.600 0.141 0.000 1.148 238 S CA -0.939 57.406 58.200 0.242 0.000 0.833 238 S CB 1.723 65.060 63.200 0.228 0.000 1.130 238 S HN 0.505 nan 8.310 nan 0.000 0.470 239 I N 1.022 121.616 120.570 0.041 0.000 2.447 239 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 239 I C -0.720 175.299 176.117 -0.163 0.000 1.023 239 I CA -0.583 60.572 61.300 -0.241 0.000 1.083 239 I CB 1.656 39.367 38.000 -0.482 0.000 1.245 239 I HN 0.679 nan 8.210 nan 0.000 0.434 240 c N 4.353 122.791 118.600 -0.269 0.000 2.405 240 c HA 0.507 5.077 4.570 -0.000 0.000 0.365 240 c C 0.317 174.303 174.090 -0.173 0.000 1.233 240 c CA -0.352 55.843 56.329 -0.223 0.000 2.230 240 c CB 0.917 43.254 42.510 -0.289 0.000 2.443 240 c HN 0.735 nan 8.230 nan 0.000 0.556 241 E N 1.497 121.560 120.200 -0.228 0.000 2.266 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 241 E C -1.240 175.108 176.600 -0.420 0.000 0.879 241 E CA -0.510 55.704 56.400 -0.309 0.000 0.762 241 E CB 1.201 30.739 29.700 -0.270 0.000 1.199 241 E HN 0.666 nan 8.360 nan 0.000 0.422 242 K N 3.596 123.874 120.400 -0.204 0.000 2.640 242 K HA 0.206 4.526 4.320 -0.000 0.000 0.245 242 K C -1.176 175.336 176.600 -0.147 0.000 0.962 242 K CA -0.617 55.574 56.287 -0.159 0.000 0.896 242 K CB 1.143 33.495 32.500 -0.247 0.000 1.147 242 K HN 0.467 nan 8.250 nan 0.000 0.445 243 E N 2.255 122.434 120.200 -0.035 0.000 2.437 243 E HA -0.025 4.325 4.350 -0.000 0.000 0.263 243 E C 0.261 176.816 176.600 -0.075 0.000 1.030 243 E CA 0.157 56.530 56.400 -0.046 0.000 0.934 243 E CB 0.488 30.194 29.700 0.009 0.000 0.943 243 E HN 0.393 nan 8.360 nan 0.000 0.444 244 L N 1.350 122.527 121.223 -0.076 0.000 2.479 244 L HA 0.592 4.932 4.340 -0.000 0.000 0.248 244 L C 0.545 177.383 176.870 -0.053 0.000 1.205 244 L CA 0.236 55.032 54.840 -0.072 0.000 0.817 244 L CB 0.480 42.499 42.059 -0.068 0.000 1.162 244 L HN 0.689 nan 8.230 nan 0.000 0.486 245 K N 0.000 120.369 120.400 -0.051 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.000 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