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 2zqo_1_B DATA FIRST_RESID 131 DATA SEQUENCE PKFFYIKSEL NGKVLDIEGQ NPAPGSKIIT WDQKKGPTAV NQLWYTDQQG DATA SEQUENCE VIRSKLNDFA IDASHEQIET QPFDPNNPKR AWIVSGNTIA QLSDRDIVLD DATA SEQUENCE IIKSDKEAGA HICAWKQHGG PNQKFIIESE 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 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P C 0.000 176.816 177.300 -0.806 0.000 1.155 131 P CA 0.000 62.759 63.100 -0.568 0.000 0.800 131 P CB 0.000 31.289 31.700 -0.685 0.000 0.726 132 K N 0.400 120.501 120.400 -0.498 0.000 2.156 132 K HA 0.612 4.932 4.320 0.001 0.000 0.271 132 K C -0.824 175.587 176.600 -0.314 0.000 0.995 132 K CA -0.324 55.736 56.287 -0.378 0.000 0.890 132 K CB 0.780 33.237 32.500 -0.071 0.000 1.073 132 K HN 0.258 nan 8.250 nan 0.000 0.454 133 F N 2.904 122.925 119.950 0.118 0.000 2.425 133 F HA 0.475 5.003 4.527 0.001 0.000 0.331 133 F C 0.134 176.011 175.800 0.129 0.000 1.085 133 F CA -0.867 57.154 58.000 0.036 0.000 1.028 133 F CB 0.849 39.791 39.000 -0.097 0.000 1.177 133 F HN 0.398 nan 8.300 nan 0.000 0.487 134 F N -0.698 119.398 119.950 0.243 0.000 2.626 134 F HA 0.683 5.211 4.527 0.001 0.000 0.311 134 F C -1.730 174.181 175.800 0.186 0.000 1.088 134 F CA -2.038 56.075 58.000 0.189 0.000 0.949 134 F CB 0.687 39.810 39.000 0.206 0.000 1.322 134 F HN 0.278 nan 8.300 nan 0.000 0.461 135 Y N 1.564 122.136 120.300 0.454 0.000 2.307 135 Y HA 0.582 5.132 4.550 0.001 0.000 0.324 135 Y C 0.202 176.399 175.900 0.494 0.000 1.238 135 Y CA -0.646 57.709 58.100 0.425 0.000 1.280 135 Y CB 1.069 39.702 38.460 0.288 0.000 1.248 135 Y HN 0.429 nan 8.280 nan 0.000 0.508 136 I N 3.256 124.152 120.570 0.544 0.000 2.359 136 I HA 0.275 4.445 4.170 0.001 0.000 0.284 136 I C -0.484 175.846 176.117 0.354 0.000 1.018 136 I CA -0.654 60.835 61.300 0.314 0.000 1.173 136 I CB 0.985 38.938 38.000 -0.078 0.000 1.326 136 I HN 0.445 nan 8.210 nan 0.000 0.462 137 K N 4.906 125.539 120.400 0.388 0.000 2.274 137 K HA 0.365 4.686 4.320 0.001 0.000 0.262 137 K C -0.185 176.603 176.600 0.314 0.000 0.961 137 K CA -0.388 56.089 56.287 0.317 0.000 0.833 137 K CB 1.664 34.279 32.500 0.191 0.000 1.102 137 K HN 0.521 nan 8.250 nan 0.000 0.436 138 S N 3.195 119.028 115.700 0.222 0.000 2.516 138 S HA 0.018 4.489 4.470 0.001 0.000 0.282 138 S C 0.783 175.301 174.600 -0.137 0.000 1.286 138 S CA -0.028 58.111 58.200 -0.101 0.000 1.066 138 S CB 0.571 63.733 63.200 -0.063 0.000 0.884 138 S HN 0.741 nan 8.310 nan 0.000 0.491 139 E N 3.175 123.228 120.200 -0.244 0.000 2.265 139 E HA -0.148 4.203 4.350 0.001 0.000 0.196 139 E C 1.605 178.123 176.600 -0.136 0.000 0.996 139 E CA 0.670 56.977 56.400 -0.154 0.000 0.832 139 E CB -0.095 29.512 29.700 -0.155 0.000 0.756 139 E HN 0.682 nan 8.360 nan 0.000 0.491 140 L N 2.121 123.239 121.223 -0.176 0.000 2.005 140 L HA -0.169 4.172 4.340 0.001 0.000 0.207 140 L C 1.323 178.144 176.870 -0.081 0.000 1.072 140 L CA 2.020 56.787 54.840 -0.122 0.000 0.744 140 L CB -0.007 41.974 42.059 -0.131 0.000 0.895 140 L HN 0.166 nan 8.230 nan 0.000 0.433 141 N N -2.471 116.186 118.700 -0.072 0.000 2.081 141 N HA 0.180 4.921 4.740 0.001 0.000 0.230 141 N C 1.069 176.553 175.510 -0.042 0.000 1.351 141 N CA 0.533 53.551 53.050 -0.053 0.000 0.840 141 N CB 0.097 38.554 38.487 -0.050 0.000 1.189 141 N HN 0.301 nan 8.380 nan 0.000 0.503 142 G N 0.634 109.414 108.800 -0.033 0.000 2.189 142 G HA2 -0.361 3.600 3.960 0.001 0.000 0.267 142 G HA3 -0.361 3.600 3.960 0.001 0.000 0.267 142 G C -0.115 174.786 174.900 0.002 0.000 0.975 142 G CA 0.750 45.840 45.100 -0.016 0.000 0.644 142 G HN 0.507 nan 8.290 nan 0.000 0.537 143 K N -0.089 120.319 120.400 0.014 0.000 2.138 143 K HA 0.557 4.878 4.320 0.001 0.000 0.251 143 K C 0.777 177.457 176.600 0.133 0.000 1.015 143 K CA 0.104 56.418 56.287 0.045 0.000 0.917 143 K CB 1.573 34.089 32.500 0.027 0.000 1.021 143 K HN 0.619 nan 8.250 nan 0.000 0.485 144 V N -0.974 119.052 119.914 0.187 0.000 2.919 144 V HA 0.392 4.513 4.120 0.001 0.000 0.316 144 V C -0.411 175.869 176.094 0.310 0.000 1.077 144 V CA -1.374 61.092 62.300 0.278 0.000 0.977 144 V CB 1.192 33.210 31.823 0.326 0.000 1.039 144 V HN 0.424 nan 8.190 nan 0.000 0.441 145 L N 3.104 124.514 121.223 0.313 0.000 2.490 145 L HA 0.432 4.773 4.340 0.001 0.000 0.274 145 L C 0.187 177.328 176.870 0.451 0.000 1.201 145 L CA 1.203 56.217 54.840 0.289 0.000 0.869 145 L CB -0.143 41.949 42.059 0.055 0.000 1.123 145 L HN 0.980 nan 8.230 nan 0.000 0.484 146 D N 3.617 124.221 120.400 0.341 0.000 2.970 146 D HA 0.243 4.884 4.640 0.001 0.000 0.230 146 D C -0.778 175.596 176.300 0.122 0.000 1.276 146 D CA -0.454 53.672 54.000 0.211 0.000 0.910 146 D CB 1.377 42.285 40.800 0.180 0.000 1.590 146 D HN 0.283 nan 8.370 nan 0.000 0.551 147 I N 2.886 123.474 120.570 0.030 0.000 2.421 147 I HA 0.054 4.224 4.170 0.001 0.000 0.291 147 I C 1.085 177.146 176.117 -0.092 0.000 1.089 147 I CA -0.193 61.102 61.300 -0.008 0.000 1.354 147 I CB 0.531 38.489 38.000 -0.069 0.000 1.413 147 I HN 0.337 nan 8.210 nan 0.000 0.513 148 E N 5.826 125.976 120.200 -0.084 0.000 2.558 148 E HA 0.017 4.368 4.350 0.001 0.000 0.255 148 E C 1.221 177.716 176.600 -0.175 0.000 0.968 148 E CA 0.834 57.136 56.400 -0.163 0.000 0.939 148 E CB 0.301 29.945 29.700 -0.093 0.000 0.921 148 E HN 0.888 nan 8.360 nan 0.000 0.477 149 G N 4.276 112.917 108.800 -0.266 0.000 2.168 149 G HA2 -0.402 3.558 3.960 0.001 0.000 0.257 149 G HA3 -0.402 3.558 3.960 0.001 0.000 0.257 149 G C 0.321 175.118 174.900 -0.171 0.000 0.997 149 G CA 0.545 45.514 45.100 -0.217 0.000 0.708 149 G HN 0.798 nan 8.290 nan 0.000 0.520 150 Q N -1.899 117.792 119.800 -0.181 0.000 2.461 150 Q HA -0.250 4.091 4.340 0.001 0.000 0.273 150 Q C 0.389 176.309 176.000 -0.133 0.000 1.163 150 Q CA 0.919 56.627 55.803 -0.158 0.000 0.929 150 Q CB -1.260 27.389 28.738 -0.148 0.000 1.334 150 Q HN 0.715 nan 8.270 nan 0.000 0.499 151 N N 1.610 120.244 118.700 -0.110 0.000 2.405 151 N HA 0.081 4.822 4.740 0.001 0.000 0.260 151 N C -1.417 174.043 175.510 -0.084 0.000 1.152 151 N CA -1.693 51.309 53.050 -0.080 0.000 0.948 151 N CB 0.975 39.431 38.487 -0.050 0.000 1.111 151 N HN 0.035 nan 8.380 nan 0.000 0.485 152 P HA 0.068 nan 4.420 nan 0.000 0.236 152 P C -0.047 177.187 177.300 -0.110 0.000 1.177 152 P CA 0.174 63.171 63.100 -0.171 0.000 0.773 152 P CB 0.211 31.805 31.700 -0.177 0.000 0.878 153 A N 1.500 124.327 122.820 0.013 0.000 2.332 153 A HA 0.473 4.794 4.320 0.001 0.000 0.258 153 A C -2.292 175.465 177.584 0.288 0.000 1.087 153 A CA -1.431 50.682 52.037 0.127 0.000 0.802 153 A CB -0.969 18.074 19.000 0.072 0.000 1.042 153 A HN 0.021 nan 8.150 nan 0.000 0.489 154 P HA 0.317 nan 4.420 nan 0.000 0.269 154 P C 0.843 178.217 177.300 0.122 0.000 1.209 154 P CA 1.593 64.840 63.100 0.245 0.000 0.776 154 P CB 0.620 32.345 31.700 0.041 0.000 0.876 155 G N 0.734 109.590 108.800 0.093 0.000 2.157 155 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 155 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 155 G C 0.193 175.117 174.900 0.041 0.000 0.979 155 G CA -0.109 45.015 45.100 0.040 0.000 0.650 155 G HN 0.567 nan 8.290 nan 0.000 0.529 156 S N 1.636 117.386 115.700 0.082 0.000 2.549 156 S HA 0.438 4.909 4.470 0.001 0.000 0.279 156 S C 0.704 175.347 174.600 0.071 0.000 1.321 156 S CA -0.357 57.878 58.200 0.059 0.000 1.054 156 S CB 1.140 64.370 63.200 0.051 0.000 0.899 156 S HN 0.350 nan 8.310 nan 0.000 0.497 157 K N 2.215 122.657 120.400 0.069 0.000 2.382 157 K HA 0.240 4.560 4.320 0.001 0.000 0.275 157 K C -0.186 176.474 176.600 0.100 0.000 1.009 157 K CA 0.144 56.500 56.287 0.115 0.000 0.970 157 K CB 0.459 33.096 32.500 0.228 0.000 0.934 157 K HN 0.527 nan 8.250 nan 0.000 0.479 158 I N 4.852 125.489 120.570 0.111 0.000 2.321 158 I HA 0.284 4.455 4.170 0.001 0.000 0.291 158 I C 0.525 176.675 176.117 0.054 0.000 0.998 158 I CA -0.572 60.790 61.300 0.103 0.000 1.227 158 I CB 0.536 38.599 38.000 0.105 0.000 1.368 158 I HN 0.465 nan 8.210 nan 0.000 0.466 159 I N 2.043 122.633 120.570 0.034 0.000 3.170 159 I HA 0.682 4.853 4.170 0.001 0.000 0.312 159 I C 0.134 176.308 176.117 0.096 0.000 1.085 159 I CA -0.739 60.544 61.300 -0.028 0.000 0.999 159 I CB 2.097 40.030 38.000 -0.113 0.000 1.233 159 I HN 0.448 nan 8.210 nan 0.000 0.467 160 T N -0.919 113.704 114.554 0.116 0.000 2.909 160 T HA 0.437 4.787 4.350 0.001 0.000 0.286 160 T C -0.814 174.083 174.700 0.329 0.000 1.002 160 T CA -0.402 61.813 62.100 0.192 0.000 1.074 160 T CB 1.383 70.331 68.868 0.133 0.000 0.984 160 T HN 0.762 nan 8.240 nan 0.000 0.495 161 W N 0.910 122.238 121.300 0.046 0.000 3.137 161 W HA 0.243 4.903 4.660 0.001 0.000 0.324 161 W C -1.387 175.154 176.519 0.036 0.000 1.253 161 W CA -0.786 56.578 57.345 0.031 0.000 1.183 161 W CB 1.829 31.310 29.460 0.035 0.000 1.424 161 W HN 0.635 nan 8.180 nan 0.000 0.566 162 D N 2.845 122.973 120.400 -0.453 0.000 2.488 162 D HA -0.063 4.578 4.640 0.001 0.000 0.238 162 D C 0.302 176.618 176.300 0.026 0.000 1.138 162 D CA 0.846 54.703 54.000 -0.239 0.000 0.873 162 D CB 0.800 41.379 40.800 -0.369 0.000 1.183 162 D HN 0.220 nan 8.370 nan 0.000 0.458 163 Q N 1.890 121.693 119.800 0.005 0.000 2.286 163 Q HA 0.010 4.350 4.340 0.001 0.000 0.290 163 Q C -0.538 175.487 176.000 0.042 0.000 1.049 163 Q CA 0.407 56.210 55.803 0.001 0.000 0.923 163 Q CB 0.476 29.110 28.738 -0.174 0.000 1.183 163 Q HN 0.230 nan 8.270 nan 0.000 0.383 164 K N 2.924 123.404 120.400 0.133 0.000 2.221 164 K HA 0.546 4.867 4.320 0.001 0.000 0.243 164 K C -0.893 175.809 176.600 0.169 0.000 0.968 164 K CA -1.036 55.336 56.287 0.142 0.000 0.846 164 K CB 1.453 34.057 32.500 0.173 0.000 1.141 164 K HN 0.365 nan 8.250 nan 0.000 0.434 165 K N 0.491 120.966 120.400 0.125 0.000 2.395 165 K HA 0.646 4.966 4.320 0.001 0.000 0.247 165 K C 0.031 176.682 176.600 0.085 0.000 0.973 165 K CA -0.592 55.778 56.287 0.139 0.000 0.828 165 K CB 1.895 34.452 32.500 0.095 0.000 1.272 165 K HN 0.866 nan 8.250 nan 0.000 0.439 166 G N 1.395 110.235 108.800 0.068 0.000 2.582 166 G HA2 -0.172 3.789 3.960 0.001 0.000 0.222 166 G HA3 -0.172 3.789 3.960 0.001 0.000 0.222 166 G C -2.137 172.755 174.900 -0.014 0.000 1.311 166 G CA -0.591 44.523 45.100 0.022 0.000 0.915 166 G HN 0.367 nan 8.290 nan 0.000 0.528 167 P HA -0.025 nan 4.420 nan 0.000 0.219 167 P C 2.032 179.285 177.300 -0.078 0.000 1.146 167 P CA 2.733 65.791 63.100 -0.069 0.000 0.808 167 P CB -0.280 31.384 31.700 -0.059 0.000 0.779 168 T N -3.601 110.925 114.554 -0.046 0.000 3.085 168 T HA 0.166 4.516 4.350 0.001 0.000 0.263 168 T C 1.661 176.333 174.700 -0.047 0.000 1.127 168 T CA 0.647 62.718 62.100 -0.048 0.000 1.103 168 T CB -0.778 68.079 68.868 -0.019 0.000 0.921 168 T HN 0.027 nan 8.240 nan 0.000 0.510 169 A N 0.859 123.661 122.820 -0.030 0.000 2.235 169 A HA 0.367 4.688 4.320 0.001 0.000 0.208 169 A C 2.274 179.768 177.584 -0.150 0.000 1.172 169 A CA 0.456 52.488 52.037 -0.009 0.000 0.786 169 A CB -0.829 18.238 19.000 0.112 0.000 0.804 169 A HN 0.409 nan 8.150 nan 0.000 0.479 170 V N 1.950 121.739 119.914 -0.208 0.000 2.469 170 V HA -0.235 3.885 4.120 0.001 0.000 0.251 170 V C 2.052 177.916 176.094 -0.384 0.000 1.064 170 V CA 2.460 64.568 62.300 -0.320 0.000 1.066 170 V CB -0.760 30.885 31.823 -0.296 0.000 0.667 170 V HN 0.897 nan 8.190 nan 0.000 0.461 171 N N -0.207 118.313 118.700 -0.301 0.000 2.521 171 N HA -0.107 4.634 4.740 0.001 0.000 0.188 171 N C 1.246 176.552 175.510 -0.339 0.000 1.146 171 N CA 0.765 53.612 53.050 -0.338 0.000 0.893 171 N CB -0.118 38.230 38.487 -0.231 0.000 0.975 171 N HN 0.720 nan 8.380 nan 0.000 0.451 172 Q N 0.036 119.669 119.800 -0.279 0.000 2.159 172 Q HA 0.376 4.716 4.340 0.001 0.000 0.217 172 Q C -0.378 175.418 176.000 -0.341 0.000 0.818 172 Q CA -0.104 55.647 55.803 -0.087 0.000 1.008 172 Q CB 1.166 30.054 28.738 0.250 0.000 1.148 172 Q HN 0.283 nan 8.270 nan 0.000 0.491 173 L N 0.332 121.101 121.223 -0.757 0.000 2.342 173 L HA 0.594 4.934 4.340 0.001 0.000 0.271 173 L C -1.197 175.095 176.870 -0.964 0.000 1.008 173 L CA -0.783 53.618 54.840 -0.731 0.000 0.818 173 L CB 1.207 42.920 42.059 -0.576 0.000 1.296 173 L HN 0.046 nan 8.230 nan 0.000 0.427 174 W N 1.455 122.512 121.300 -0.404 0.000 3.083 174 W HA 0.599 5.260 4.660 0.001 0.000 0.333 174 W C -0.883 175.280 176.519 -0.594 0.000 1.217 174 W CA -0.551 56.483 57.345 -0.518 0.000 1.170 174 W CB 1.327 30.354 29.460 -0.722 0.000 1.437 174 W HN 0.355 nan 8.180 nan 0.000 0.557 175 Y N -1.564 118.655 120.300 -0.135 0.000 2.677 175 Y HA 0.863 5.413 4.550 0.001 0.000 0.334 175 Y C -0.432 175.576 175.900 0.179 0.000 1.154 175 Y CA -1.615 56.467 58.100 -0.030 0.000 1.070 175 Y CB 1.049 39.455 38.460 -0.090 0.000 1.294 175 Y HN 0.360 nan 8.280 nan 0.000 0.475 176 T N -0.361 114.415 114.554 0.369 0.000 2.824 176 T HA 0.469 4.820 4.350 0.001 0.000 0.280 176 T C -0.556 174.271 174.700 0.211 0.000 0.995 176 T CA -0.688 61.525 62.100 0.189 0.000 1.009 176 T CB 1.326 70.313 68.868 0.198 0.000 0.955 176 T HN 0.796 nan 8.240 nan 0.000 0.452 177 D N 1.884 122.319 120.400 0.058 0.000 2.398 177 D HA 0.079 4.720 4.640 0.001 0.000 0.264 177 D C 1.310 177.629 176.300 0.033 0.000 1.263 177 D CA -0.530 53.517 54.000 0.080 0.000 1.037 177 D CB 0.351 41.121 40.800 -0.049 0.000 1.101 177 D HN 0.307 nan 8.370 nan 0.000 0.551 178 Q N -1.298 118.508 119.800 0.011 0.000 2.297 178 Q HA -0.132 4.208 4.340 0.001 0.000 0.208 178 Q C 1.428 177.420 176.000 -0.014 0.000 0.981 178 Q CA 1.357 57.162 55.803 0.003 0.000 0.876 178 Q CB -0.162 28.578 28.738 0.003 0.000 0.921 178 Q HN 0.498 nan 8.270 nan 0.000 0.446 179 Q N -1.574 118.199 119.800 -0.045 0.000 2.360 179 Q HA 0.222 4.563 4.340 0.001 0.000 0.202 179 Q C 0.915 176.893 176.000 -0.037 0.000 0.915 179 Q CA 0.672 56.448 55.803 -0.045 0.000 0.943 179 Q CB 0.517 29.213 28.738 -0.069 0.000 1.064 179 Q HN 0.438 nan 8.270 nan 0.000 0.511 180 G N -0.774 108.013 108.800 -0.023 0.000 2.176 180 G HA2 -0.253 3.707 3.960 0.001 0.000 0.253 180 G HA3 -0.253 3.707 3.960 0.001 0.000 0.253 180 G C 0.021 174.920 174.900 -0.001 0.000 0.979 180 G CA 0.144 45.244 45.100 0.000 0.000 0.641 180 G HN 0.232 nan 8.290 nan 0.000 0.530 181 V N 2.045 121.924 119.914 -0.059 0.000 2.488 181 V HA 0.385 4.506 4.120 0.001 0.000 0.277 181 V C 1.280 177.338 176.094 -0.059 0.000 1.046 181 V CA -0.382 61.873 62.300 -0.075 0.000 0.986 181 V CB 1.263 32.948 31.823 -0.230 0.000 0.989 181 V HN 0.327 nan 8.190 nan 0.000 0.475 182 I N 6.970 127.561 120.570 0.035 0.000 2.556 182 I HA 0.237 4.407 4.170 0.001 0.000 0.284 182 I C 0.472 176.582 176.117 -0.012 0.000 1.114 182 I CA 0.231 61.553 61.300 0.036 0.000 1.418 182 I CB 0.127 38.164 38.000 0.062 0.000 1.394 182 I HN 0.516 nan 8.210 nan 0.000 0.552 183 R N 3.883 124.267 120.500 -0.194 0.000 2.807 183 R HA 0.422 4.762 4.340 0.001 0.000 0.276 183 R C -0.693 175.578 176.300 -0.049 0.000 0.979 183 R CA -0.993 54.987 56.100 -0.200 0.000 0.928 183 R CB 1.737 31.641 30.300 -0.659 0.000 1.191 183 R HN 0.551 nan 8.270 nan 0.000 0.471 184 S N 0.617 116.352 115.700 0.059 0.000 2.528 184 S HA 0.056 4.527 4.470 0.001 0.000 0.277 184 S C 1.170 175.693 174.600 -0.128 0.000 1.297 184 S CA -0.311 57.726 58.200 -0.271 0.000 1.052 184 S CB 0.676 63.654 63.200 -0.370 0.000 0.917 184 S HN 0.607 nan 8.310 nan 0.000 0.492 185 K N 3.220 123.498 120.400 -0.203 0.000 2.211 185 K HA -0.129 4.191 4.320 0.001 0.000 0.204 185 K C 1.718 178.173 176.600 -0.242 0.000 1.047 185 K CA 1.166 57.369 56.287 -0.139 0.000 0.935 185 K CB -0.204 32.008 32.500 -0.482 0.000 0.728 185 K HN 0.667 nan 8.250 nan 0.000 0.452 186 L N 1.876 122.902 121.223 -0.327 0.000 2.017 186 L HA -0.188 4.153 4.340 0.001 0.000 0.208 186 L C 0.827 177.534 176.870 -0.273 0.000 1.073 186 L CA 2.122 56.776 54.840 -0.310 0.000 0.745 186 L CB -0.231 41.620 42.059 -0.345 0.000 0.894 186 L HN 0.480 nan 8.230 nan 0.000 0.432 187 N N -4.299 114.226 118.700 -0.291 0.000 2.039 187 N HA 0.046 4.787 4.740 0.001 0.000 0.228 187 N C -0.289 175.097 175.510 -0.206 0.000 1.369 187 N CA 0.456 53.271 53.050 -0.392 0.000 0.806 187 N CB -0.193 37.772 38.487 -0.869 0.000 1.190 187 N HN 0.209 nan 8.380 nan 0.000 0.506 188 D N -0.135 120.284 120.400 0.031 0.000 3.059 188 D HA -0.201 4.440 4.640 0.001 0.000 0.220 188 D C -0.794 175.722 176.300 0.360 0.000 1.169 188 D CA 0.680 54.820 54.000 0.235 0.000 0.902 188 D CB -1.703 39.264 40.800 0.278 0.000 1.116 188 D HN 0.444 nan 8.370 nan 0.000 0.417 189 F N 0.644 120.645 119.950 0.085 0.000 2.410 189 F HA 0.386 4.914 4.527 0.001 0.000 0.334 189 F C 1.611 177.509 175.800 0.163 0.000 1.134 189 F CA -0.681 57.392 58.000 0.121 0.000 1.227 189 F CB 0.688 39.746 39.000 0.096 0.000 1.194 189 F HN -0.106 nan 8.300 nan 0.000 0.571 190 A N 3.339 126.379 122.820 0.366 0.000 2.272 190 A HA 0.500 4.821 4.320 0.001 0.000 0.275 190 A C -0.397 177.372 177.584 0.307 0.000 1.096 190 A CA -0.585 51.656 52.037 0.340 0.000 0.822 190 A CB 0.354 19.617 19.000 0.439 0.000 1.088 190 A HN 0.678 nan 8.150 nan 0.000 0.495 191 I N 1.330 122.057 120.570 0.261 0.000 2.416 191 I HA 0.134 4.305 4.170 0.001 0.000 0.288 191 I C 0.005 176.245 176.117 0.204 0.000 1.051 191 I CA 0.144 61.504 61.300 0.099 0.000 1.375 191 I CB 0.718 38.575 38.000 -0.238 0.000 1.407 191 I HN 0.613 nan 8.210 nan 0.000 0.516 192 D N 6.128 126.611 120.400 0.138 0.000 2.391 192 D HA 0.447 5.088 4.640 0.001 0.000 0.245 192 D C -0.458 175.949 176.300 0.178 0.000 1.069 192 D CA -0.457 53.664 54.000 0.203 0.000 0.831 192 D CB 2.159 43.048 40.800 0.149 0.000 1.204 192 D HN 0.614 nan 8.370 nan 0.000 0.503 193 A N 2.920 125.911 122.820 0.286 0.000 2.701 193 A HA 0.224 4.545 4.320 0.001 0.000 0.297 193 A C 1.308 179.000 177.584 0.181 0.000 1.197 193 A CA -0.324 51.855 52.037 0.237 0.000 0.963 193 A CB 0.187 19.417 19.000 0.383 0.000 1.175 193 A HN 0.448 nan 8.150 nan 0.000 0.531 194 S N 0.219 115.991 115.700 0.119 0.000 2.423 194 S HA -0.006 4.465 4.470 0.001 0.000 0.231 194 S C 0.900 175.400 174.600 -0.167 0.000 1.014 194 S CA 0.715 58.886 58.200 -0.049 0.000 0.965 194 S CB -0.207 62.908 63.200 -0.142 0.000 0.785 194 S HN 0.772 nan 8.310 nan 0.000 0.495 195 H N 0.007 119.107 119.070 0.049 0.000 2.810 195 H HA 0.322 4.879 4.556 0.001 0.000 0.316 195 H C 0.867 176.224 175.328 0.049 0.000 1.426 195 H CA -0.827 55.243 56.048 0.037 0.000 1.413 195 H CB 0.654 30.429 29.762 0.022 0.000 1.874 195 H HN -0.000 nan 8.280 nan 0.000 0.737 196 E N 0.733 121.045 120.200 0.187 0.000 2.077 196 E HA -0.108 4.243 4.350 0.001 0.000 0.193 196 E C 0.062 176.736 176.600 0.122 0.000 0.989 196 E CA 1.257 57.736 56.400 0.133 0.000 0.800 196 E CB 0.174 29.935 29.700 0.102 0.000 0.746 196 E HN 0.523 nan 8.360 nan 0.000 0.452 197 Q N 0.378 120.233 119.800 0.093 0.000 2.257 197 Q HA 0.468 4.809 4.340 0.001 0.000 0.262 197 Q C 0.277 176.327 176.000 0.082 0.000 0.997 197 Q CA -0.616 55.230 55.803 0.072 0.000 0.873 197 Q CB 2.133 30.870 28.738 -0.001 0.000 1.312 197 Q HN 0.130 nan 8.270 nan 0.000 0.450 198 I N -1.302 119.302 120.570 0.057 0.000 2.638 198 I HA 0.372 4.543 4.170 0.001 0.000 0.286 198 I C -0.178 175.971 176.117 0.054 0.000 1.088 198 I CA -0.213 61.098 61.300 0.019 0.000 1.397 198 I CB 0.629 38.555 38.000 -0.123 0.000 1.414 198 I HN 0.704 nan 8.210 nan 0.000 0.566 199 E N 2.558 122.796 120.200 0.064 0.000 2.430 199 E HA 0.406 4.757 4.350 0.001 0.000 0.279 199 E C -1.180 175.491 176.600 0.119 0.000 1.003 199 E CA -1.062 55.388 56.400 0.085 0.000 0.801 199 E CB 1.375 31.104 29.700 0.048 0.000 1.313 199 E HN 0.726 nan 8.360 nan 0.000 0.459 200 T N 0.235 114.887 114.554 0.164 0.000 2.884 200 T HA 0.366 4.717 4.350 0.001 0.000 0.298 200 T C -0.139 174.646 174.700 0.142 0.000 0.998 200 T CA -0.648 61.597 62.100 0.242 0.000 1.124 200 T CB 0.962 70.058 68.868 0.379 0.000 0.931 200 T HN 0.386 nan 8.240 nan 0.000 0.531 201 Q N 1.688 121.505 119.800 0.028 0.000 2.416 201 Q HA 0.420 4.760 4.340 0.001 0.000 0.281 201 Q C -2.951 172.739 176.000 -0.517 0.000 1.067 201 Q CA -2.338 53.303 55.803 -0.269 0.000 0.809 201 Q CB 2.187 30.860 28.738 -0.108 0.000 1.418 201 Q HN 0.427 nan 8.270 nan 0.000 0.411 202 P HA -0.035 nan 4.420 nan 0.000 0.264 202 P C -0.331 176.898 177.300 -0.119 0.000 1.183 202 P CA 0.097 62.874 63.100 -0.538 0.000 0.763 202 P CB 0.135 31.597 31.700 -0.397 0.000 0.807 203 F N 3.465 123.389 119.950 -0.044 0.000 2.607 203 F HA 0.104 4.631 4.527 0.001 0.000 0.374 203 F C 0.520 176.312 175.800 -0.013 0.000 1.104 203 F CA 0.648 58.651 58.000 0.006 0.000 1.296 203 F CB 0.132 39.162 39.000 0.049 0.000 1.085 203 F HN 0.201 nan 8.300 nan 0.000 0.584 204 D N 7.890 127.678 120.400 -1.021 0.000 2.696 204 D HA 0.299 4.940 4.640 0.001 0.000 0.251 204 D C -2.068 173.561 176.300 -1.118 0.000 1.188 204 D CA -2.190 51.352 54.000 -0.764 0.000 0.876 204 D CB 2.186 42.755 40.800 -0.385 0.000 1.334 204 D HN 0.230 nan 8.370 nan 0.000 0.540 205 P HA -0.018 nan 4.420 nan 0.000 0.230 205 P C 0.157 177.342 177.300 -0.192 0.000 1.158 205 P CA 0.696 63.611 63.100 -0.308 0.000 0.769 205 P CB 0.415 32.127 31.700 0.019 0.000 0.807 206 N N -1.039 117.532 118.700 -0.215 0.000 2.236 206 N HA 0.016 4.757 4.740 0.001 0.000 0.196 206 N C 0.344 175.768 175.510 -0.144 0.000 1.114 206 N CA -0.221 52.747 53.050 -0.137 0.000 0.859 206 N CB -0.004 38.422 38.487 -0.102 0.000 0.982 206 N HN -0.047 nan 8.380 nan 0.000 0.493 207 N N 1.322 119.900 118.700 -0.202 0.000 2.485 207 N HA 0.197 4.938 4.740 0.001 0.000 0.243 207 N C -2.060 173.363 175.510 -0.144 0.000 0.987 207 N CA -2.162 50.794 53.050 -0.156 0.000 0.940 207 N CB 1.364 39.756 38.487 -0.157 0.000 1.122 207 N HN -0.065 nan 8.380 nan 0.000 0.509 208 P HA -0.049 nan 4.420 nan 0.000 0.222 208 P C 0.410 177.603 177.300 -0.178 0.000 1.147 208 P CA 1.167 64.186 63.100 -0.135 0.000 0.790 208 P CB 0.389 32.015 31.700 -0.123 0.000 0.780 209 K N -0.591 119.759 120.400 -0.083 0.000 2.487 209 K HA 0.089 4.410 4.320 0.001 0.000 0.192 209 K C 1.482 178.228 176.600 0.242 0.000 1.027 209 K CA 0.264 56.577 56.287 0.043 0.000 1.054 209 K CB 0.052 32.620 32.500 0.114 0.000 0.824 209 K HN 0.114 nan 8.250 nan 0.000 0.510 210 R N -0.139 120.422 120.500 0.102 0.000 2.432 210 R HA 0.206 4.547 4.340 0.001 0.000 0.260 210 R C -0.193 176.313 176.300 0.342 0.000 0.935 210 R CA -0.099 56.152 56.100 0.252 0.000 1.080 210 R CB 1.165 31.500 30.300 0.058 0.000 1.155 210 R HN -0.077 nan 8.270 nan 0.000 0.531 211 A N 0.876 123.697 122.820 0.001 0.000 2.508 211 A HA 0.401 4.722 4.320 0.001 0.000 0.336 211 A C -1.500 175.843 177.584 -0.402 0.000 1.360 211 A CA -0.496 51.547 52.037 0.009 0.000 0.841 211 A CB 0.001 19.025 19.000 0.040 0.000 1.136 211 A HN 0.231 nan 8.150 nan 0.000 0.489 212 W N 2.344 123.673 121.300 0.049 0.000 2.632 212 W HA 0.669 5.330 4.660 0.001 0.000 0.328 212 W C -0.058 176.447 176.519 -0.022 0.000 1.044 212 W CA -0.572 56.769 57.345 -0.007 0.000 1.225 212 W CB 1.559 30.989 29.460 -0.051 0.000 1.396 212 W HN 0.659 nan 8.180 nan 0.000 0.499 213 I N -0.441 120.224 120.570 0.158 0.000 3.042 213 I HA 0.783 4.953 4.170 0.001 0.000 0.310 213 I C -0.921 175.243 176.117 0.078 0.000 1.117 213 I CA -1.527 59.822 61.300 0.083 0.000 1.003 213 I CB 1.580 39.594 38.000 0.023 0.000 1.228 213 I HN 0.009 nan 8.210 nan 0.000 0.443 214 V N 2.449 122.382 119.914 0.032 0.000 2.432 214 V HA 0.415 4.536 4.120 0.001 0.000 0.271 214 V C 0.223 176.321 176.094 0.007 0.000 1.046 214 V CA -0.057 62.244 62.300 0.001 0.000 0.945 214 V CB 0.752 32.523 31.823 -0.088 0.000 0.992 214 V HN 0.752 nan 8.190 nan 0.000 0.471 215 S N 4.002 119.720 115.700 0.031 0.000 2.745 215 S HA 0.645 5.116 4.470 0.001 0.000 0.283 215 S C 0.512 175.133 174.600 0.035 0.000 1.170 215 S CA 0.409 58.625 58.200 0.027 0.000 1.119 215 S CB 0.396 63.617 63.200 0.035 0.000 1.035 215 S HN 1.643 nan 8.310 nan 0.000 0.483 216 G N 5.118 113.929 108.800 0.019 0.000 2.611 216 G HA2 -0.354 3.607 3.960 0.001 0.000 0.301 216 G HA3 -0.354 3.607 3.960 0.001 0.000 0.301 216 G C 0.267 175.190 174.900 0.038 0.000 1.233 216 G CA 0.549 45.663 45.100 0.023 0.000 0.993 216 G HN 1.159 nan 8.290 nan 0.000 0.553 217 N N 0.715 119.447 118.700 0.054 0.000 2.378 217 N HA 0.387 5.127 4.740 0.001 0.000 0.243 217 N C 0.376 175.970 175.510 0.140 0.000 1.137 217 N CA 0.654 53.754 53.050 0.082 0.000 0.862 217 N CB 0.276 38.794 38.487 0.051 0.000 1.116 217 N HN 0.906 nan 8.380 nan 0.000 0.499 218 T N -2.008 112.631 114.554 0.141 0.000 2.916 218 T HA 0.491 4.842 4.350 0.001 0.000 0.292 218 T C -0.519 174.277 174.700 0.161 0.000 1.064 218 T CA -0.927 61.294 62.100 0.201 0.000 1.011 218 T CB 1.798 70.758 68.868 0.154 0.000 1.152 218 T HN -0.055 nan 8.240 nan 0.000 0.510 219 I N 2.138 122.802 120.570 0.156 0.000 2.330 219 I HA 0.605 4.775 4.170 0.001 0.000 0.286 219 I C 0.438 176.728 176.117 0.287 0.000 1.025 219 I CA -0.882 60.477 61.300 0.098 0.000 1.197 219 I CB 0.198 38.106 38.000 -0.152 0.000 1.358 219 I HN 1.013 nan 8.210 nan 0.000 0.467 220 A N 6.006 128.998 122.820 0.288 0.000 2.337 220 A HA 0.557 4.878 4.320 0.001 0.000 0.331 220 A C -0.122 177.503 177.584 0.068 0.000 1.137 220 A CA -0.655 51.532 52.037 0.251 0.000 0.807 220 A CB 1.316 20.380 19.000 0.105 0.000 1.250 220 A HN 0.686 nan 8.150 nan 0.000 0.468 221 Q N 0.770 120.403 119.800 -0.278 0.000 2.313 221 Q HA 0.176 4.517 4.340 0.001 0.000 0.266 221 Q C 0.735 176.512 176.000 -0.371 0.000 0.989 221 Q CA -0.354 54.981 55.803 -0.780 0.000 0.890 221 Q CB 0.613 28.852 28.738 -0.832 0.000 1.200 221 Q HN 0.769 nan 8.270 nan 0.000 0.396 222 L N 3.941 124.957 121.223 -0.345 0.000 2.043 222 L HA -0.222 4.118 4.340 0.001 0.000 0.212 222 L C 1.964 178.751 176.870 -0.139 0.000 1.075 222 L CA 2.727 57.463 54.840 -0.172 0.000 0.752 222 L CB -0.592 41.394 42.059 -0.122 0.000 0.891 222 L HN 0.831 nan 8.230 nan 0.000 0.432 223 S N -2.528 113.071 115.700 -0.169 0.000 2.528 223 S HA 0.027 4.497 4.470 0.001 0.000 0.219 223 S C 0.544 175.079 174.600 -0.109 0.000 0.985 223 S CA 0.290 58.419 58.200 -0.119 0.000 0.914 223 S CB -0.177 62.953 63.200 -0.116 0.000 0.776 223 S HN 0.551 nan 8.310 nan 0.000 0.526 224 D N 0.524 120.842 120.400 -0.136 0.000 2.319 224 D HA 0.286 4.927 4.640 0.001 0.000 0.237 224 D C 0.526 176.778 176.300 -0.080 0.000 1.353 224 D CA -0.405 53.538 54.000 -0.095 0.000 0.992 224 D CB 0.979 41.727 40.800 -0.088 0.000 1.368 224 D HN 0.018 nan 8.370 nan 0.000 0.564 225 R N 1.524 121.996 120.500 -0.047 0.000 2.280 225 R HA 0.009 4.350 4.340 0.001 0.000 0.207 225 R C 0.094 176.403 176.300 0.015 0.000 1.043 225 R CA 0.417 56.507 56.100 -0.017 0.000 1.006 225 R CB 0.371 30.666 30.300 -0.008 0.000 0.885 225 R HN 0.315 nan 8.270 nan 0.000 0.467 226 D N 0.628 121.033 120.400 0.007 0.000 2.347 226 D HA 0.012 4.653 4.640 0.001 0.000 0.215 226 D C 0.516 176.842 176.300 0.045 0.000 0.976 226 D CA 0.594 54.609 54.000 0.025 0.000 0.884 226 D CB 0.269 41.076 40.800 0.011 0.000 0.915 226 D HN 0.040 nan 8.370 nan 0.000 0.526 227 I N 2.205 122.803 120.570 0.047 0.000 2.315 227 I HA 0.168 4.339 4.170 0.001 0.000 0.291 227 I C 0.511 176.775 176.117 0.245 0.000 1.006 227 I CA -0.991 60.376 61.300 0.112 0.000 1.265 227 I CB 0.885 38.926 38.000 0.068 0.000 1.387 227 I HN -0.264 nan 8.210 nan 0.000 0.475 228 V N 5.102 125.197 119.914 0.301 0.000 3.102 228 V HA 0.607 4.728 4.120 0.001 0.000 0.312 228 V C -0.178 176.077 176.094 0.268 0.000 1.135 228 V CA -1.166 61.339 62.300 0.342 0.000 1.022 228 V CB 2.198 34.145 31.823 0.206 0.000 1.056 228 V HN 0.451 nan 8.190 nan 0.000 0.436 229 L N 1.984 123.274 121.223 0.112 0.000 2.439 229 L HA 0.501 4.842 4.340 0.001 0.000 0.269 229 L C -0.225 176.739 176.870 0.157 0.000 1.179 229 L CA 0.458 55.256 54.840 -0.070 0.000 0.828 229 L CB 0.546 42.393 42.059 -0.352 0.000 1.106 229 L HN 0.905 nan 8.230 nan 0.000 0.467 230 D N 2.989 123.461 120.400 0.120 0.000 2.764 230 D HA 0.238 4.879 4.640 0.001 0.000 0.227 230 D C -0.680 175.669 176.300 0.082 0.000 1.347 230 D CA -0.467 53.600 54.000 0.112 0.000 0.953 230 D CB 1.445 42.295 40.800 0.083 0.000 1.476 230 D HN 0.267 nan 8.370 nan 0.000 0.585 231 I N 4.504 125.128 120.570 0.090 0.000 2.494 231 I HA 0.111 4.282 4.170 0.001 0.000 0.289 231 I C 1.080 177.188 176.117 -0.015 0.000 1.106 231 I CA -0.176 61.157 61.300 0.055 0.000 1.369 231 I CB 0.326 38.351 38.000 0.042 0.000 1.410 231 I HN 0.299 nan 8.210 nan 0.000 0.523 232 I N 8.923 129.491 120.570 -0.003 0.000 2.828 232 I HA -0.114 4.057 4.170 0.001 0.000 0.292 232 I C 0.941 177.020 176.117 -0.064 0.000 1.206 232 I CA 0.341 61.612 61.300 -0.048 0.000 1.420 232 I CB -0.071 37.942 38.000 0.022 0.000 1.368 232 I HN 0.670 nan 8.210 nan 0.000 0.556 233 K N 3.436 123.756 120.400 -0.133 0.000 3.130 233 K HA -0.211 4.110 4.320 0.001 0.000 0.282 233 K C 0.468 177.020 176.600 -0.080 0.000 1.145 233 K CA 0.915 57.135 56.287 -0.111 0.000 0.831 233 K CB -1.840 30.621 32.500 -0.066 0.000 1.226 233 K HN 0.863 nan 8.250 nan 0.000 0.478 234 S N 0.048 115.701 115.700 -0.079 0.000 3.549 234 S HA -0.207 4.264 4.470 0.001 0.000 0.366 234 S C 0.096 174.672 174.600 -0.040 0.000 1.012 234 S CA 1.221 59.387 58.200 -0.058 0.000 1.141 234 S CB -0.793 62.369 63.200 -0.062 0.000 0.910 234 S HN 0.559 nan 8.310 nan 0.000 0.471 235 D N 1.661 122.046 120.400 -0.025 0.000 2.382 235 D HA 0.164 4.805 4.640 0.001 0.000 0.259 235 D C 0.997 177.289 176.300 -0.014 0.000 1.224 235 D CA -0.133 53.860 54.000 -0.012 0.000 0.894 235 D CB 0.655 41.461 40.800 0.009 0.000 1.127 235 D HN 0.647 nan 8.370 nan 0.000 0.487 236 K N 2.539 122.926 120.400 -0.022 0.000 2.426 236 K HA 0.084 4.405 4.320 0.001 0.000 0.193 236 K C 0.236 176.815 176.600 -0.035 0.000 1.028 236 K CA 0.070 56.338 56.287 -0.031 0.000 1.047 236 K CB 0.343 32.820 32.500 -0.038 0.000 0.821 236 K HN 0.167 nan 8.250 nan 0.000 0.513 237 E N 1.454 121.638 120.200 -0.026 0.000 2.349 237 E HA 0.239 4.590 4.350 0.001 0.000 0.265 237 E C -0.206 176.373 176.600 -0.035 0.000 1.064 237 E CA -0.173 56.205 56.400 -0.037 0.000 0.886 237 E CB 1.164 30.854 29.700 -0.018 0.000 1.036 237 E HN 0.345 nan 8.360 nan 0.000 0.413 238 A N 0.448 123.213 122.820 -0.091 0.000 2.520 238 A HA 0.377 4.698 4.320 0.001 0.000 0.235 238 A C 1.238 178.896 177.584 0.124 0.000 1.065 238 A CA 0.847 52.825 52.037 -0.099 0.000 0.764 238 A CB -0.357 18.337 19.000 -0.510 0.000 1.002 238 A HN 0.811 nan 8.150 nan 0.000 0.502 239 G N -0.322 108.672 108.800 0.324 0.000 2.179 239 G HA2 0.154 4.115 3.960 0.001 0.000 0.260 239 G HA3 0.154 4.115 3.960 0.001 0.000 0.260 239 G C 0.607 175.475 174.900 -0.052 0.000 0.977 239 G CA 0.549 45.781 45.100 0.218 0.000 0.641 239 G HN 2.238 nan 8.290 nan 0.000 0.533 240 A N 0.846 123.655 122.820 -0.018 0.000 2.462 240 A HA 0.558 4.879 4.320 0.001 0.000 0.243 240 A C 0.625 178.100 177.584 -0.181 0.000 1.076 240 A CA -0.030 51.974 52.037 -0.056 0.000 0.773 240 A CB 0.133 19.140 19.000 0.013 0.000 1.010 240 A HN 0.476 nan 8.150 nan 0.000 0.493 241 H N 0.306 119.410 119.070 0.058 0.000 2.505 241 H HA 0.498 5.055 4.556 0.001 0.000 0.355 241 H C -0.541 174.808 175.328 0.035 0.000 1.179 241 H CA 0.245 56.319 56.048 0.045 0.000 1.343 241 H CB 1.127 30.910 29.762 0.035 0.000 1.501 241 H HN 0.513 nan 8.280 nan 0.000 0.569 242 I N 1.455 122.112 120.570 0.145 0.000 2.569 242 I HA 0.207 4.378 4.170 0.001 0.000 0.296 242 I C 0.222 176.373 176.117 0.056 0.000 1.028 242 I CA -0.581 60.760 61.300 0.067 0.000 1.082 242 I CB 1.605 39.605 38.000 0.002 0.000 1.264 242 I HN 0.618 nan 8.210 nan 0.000 0.429 243 C N 2.523 121.859 119.300 0.059 0.000 3.028 243 C HA 0.973 5.433 4.460 0.001 0.000 0.338 243 C C 0.062 175.108 174.990 0.094 0.000 1.366 243 C CA -0.853 58.226 59.018 0.102 0.000 1.610 243 C CB 1.172 29.031 27.740 0.198 0.000 2.063 243 C HN 0.871 nan 8.230 nan 0.000 0.463 244 A N 0.817 123.740 122.820 0.172 0.000 2.290 244 A HA 0.738 5.059 4.320 0.001 0.000 0.310 244 A C -0.881 176.926 177.584 0.371 0.000 1.202 244 A CA -0.262 51.930 52.037 0.257 0.000 0.837 244 A CB 0.475 19.695 19.000 0.367 0.000 1.139 244 A HN 0.998 nan 8.150 nan 0.000 0.509 245 W N 2.192 123.548 121.300 0.094 0.000 3.167 245 W HA 0.344 5.005 4.660 0.000 0.000 0.324 245 W C -0.837 175.704 176.519 0.036 0.000 1.230 245 W CA -0.770 56.609 57.345 0.057 0.000 1.184 245 W CB 1.594 31.070 29.460 0.026 0.000 1.414 245 W HN 0.712 nan 8.180 nan 0.000 0.551 246 K N 2.595 122.933 120.400 -0.103 0.000 2.484 246 K HA -0.094 4.227 4.320 0.001 0.000 0.280 246 K C 0.449 177.114 176.600 0.107 0.000 1.013 246 K CA 0.463 56.747 56.287 -0.005 0.000 1.029 246 K CB 0.638 33.085 32.500 -0.088 0.000 0.902 246 K HN 0.352 nan 8.250 nan 0.000 0.481 247 Q N 2.607 122.446 119.800 0.065 0.000 2.274 247 Q HA -0.099 4.241 4.340 0.001 0.000 0.280 247 Q C -0.147 175.896 176.000 0.071 0.000 1.047 247 Q CA 0.382 56.198 55.803 0.022 0.000 0.907 247 Q CB 0.338 29.106 28.738 0.050 0.000 1.171 247 Q HN 0.746 nan 8.270 nan 0.000 0.381 248 H N 1.885 121.048 119.070 0.156 0.000 3.230 248 H HA 0.338 4.895 4.556 0.002 0.000 0.259 248 H C 0.777 176.149 175.328 0.073 0.000 1.195 248 H CA 0.036 56.155 56.048 0.119 0.000 1.112 248 H CB 0.537 30.391 29.762 0.153 0.000 1.638 248 H HN 0.853 nan 8.280 nan 0.000 0.624 249 G N -0.003 108.943 108.800 0.243 0.000 2.176 249 G HA2 -0.231 3.729 3.960 0.001 0.000 0.253 249 G HA3 -0.231 3.729 3.960 0.001 0.000 0.253 249 G C 0.802 175.809 174.900 0.177 0.000 0.979 249 G CA 0.093 45.294 45.100 0.169 0.000 0.641 249 G HN 0.932 nan 8.290 nan 0.000 0.530 250 G N 0.422 109.433 108.800 0.353 0.000 2.527 250 G HA2 0.539 4.500 3.960 0.001 0.000 0.248 250 G HA3 0.539 4.500 3.960 0.001 0.000 0.248 250 G C -0.312 174.629 174.900 0.067 0.000 1.231 250 G CA -0.176 45.040 45.100 0.192 0.000 0.838 250 G HN 0.139 nan 8.290 nan 0.000 0.570 251 P HA -0.119 nan 4.420 nan 0.000 0.222 251 P C 1.272 178.479 177.300 -0.155 0.000 1.147 251 P CA 0.734 63.786 63.100 -0.081 0.000 0.790 251 P CB 0.124 31.779 31.700 -0.075 0.000 0.780 252 N N 0.330 118.972 118.700 -0.097 0.000 2.573 252 N HA -0.151 4.590 4.740 0.001 0.000 0.187 252 N C 1.143 176.566 175.510 -0.146 0.000 1.107 252 N CA 0.854 53.829 53.050 -0.124 0.000 0.918 252 N CB -0.692 37.762 38.487 -0.056 0.000 0.966 252 N HN 0.313 nan 8.380 nan 0.000 0.448 253 Q N -0.570 119.151 119.800 -0.132 0.000 2.194 253 Q HA 0.243 4.584 4.340 0.001 0.000 0.214 253 Q C -0.448 175.495 176.000 -0.096 0.000 0.838 253 Q CA -0.094 55.689 55.803 -0.033 0.000 0.972 253 Q CB 0.853 29.570 28.738 -0.035 0.000 1.131 253 Q HN 0.270 nan 8.270 nan 0.000 0.498 254 K N 0.832 121.002 120.400 -0.384 0.000 2.206 254 K HA 0.479 4.799 4.320 0.001 0.000 0.264 254 K C -1.126 175.082 176.600 -0.654 0.000 0.967 254 K CA -0.229 55.875 56.287 -0.305 0.000 0.844 254 K CB 1.137 33.537 32.500 -0.167 0.000 1.099 254 K HN -0.138 nan 8.250 nan 0.000 0.441 255 F N 2.249 122.206 119.950 0.011 0.000 2.576 255 F HA 0.484 5.011 4.527 0.001 0.000 0.313 255 F C -0.097 175.717 175.800 0.023 0.000 1.078 255 F CA -0.959 57.052 58.000 0.019 0.000 0.921 255 F CB 1.334 40.343 39.000 0.014 0.000 1.232 255 F HN 0.199 nan 8.300 nan 0.000 0.459 256 I N 4.111 124.809 120.570 0.214 0.000 2.377 256 I HA 0.318 4.488 4.170 0.001 0.000 0.293 256 I C -0.681 175.546 176.117 0.183 0.000 0.987 256 I CA -0.653 60.733 61.300 0.143 0.000 1.185 256 I CB 1.187 39.245 38.000 0.097 0.000 1.341 256 I HN 0.291 nan 8.210 nan 0.000 0.455 257 I N 5.972 126.611 120.570 0.117 0.000 2.337 257 I HA 0.226 4.397 4.170 0.001 0.000 0.291 257 I C 0.228 176.438 176.117 0.156 0.000 1.046 257 I CA 0.034 61.396 61.300 0.103 0.000 1.324 257 I CB 0.630 38.547 38.000 -0.138 0.000 1.409 257 I HN 0.683 nan 8.210 nan 0.000 0.494 258 E N 5.083 125.467 120.200 0.306 0.000 2.165 258 E HA 0.342 4.692 4.350 0.001 0.000 0.266 258 E C -0.682 176.175 176.600 0.428 0.000 0.889 258 E CA -0.460 56.127 56.400 0.311 0.000 0.756 258 E CB 1.345 31.213 29.700 0.280 0.000 1.131 258 E HN 0.563 nan 8.360 nan 0.000 0.411 259 S N 2.918 118.803 115.700 0.309 0.000 2.566 259 S HA -0.055 4.415 4.470 0.001 0.000 0.280 259 S C 0.452 175.258 174.600 0.344 0.000 1.343 259 S CA -0.212 58.171 58.200 0.305 0.000 1.036 259 S CB 0.851 64.170 63.200 0.198 0.000 0.866 259 S HN 0.666 nan 8.310 nan 0.000 0.526 260 E N 0.000 120.363 120.200 0.272 0.000 2.725 260 E HA 0.000 4.351 4.350 0.001 0.000 0.291 260 E CA 0.000 56.526 56.400 0.211 0.000 0.976 260 E CB 0.000 29.785 29.700 0.142 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440