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 1qo3_1_C DATA FIRST_RESID 126 DATA SEQUENCE STVLDSLQHX XXXXKVYWFc YGMKcYYFVM DRKTWSGcKQ TcQSSSLSLL DATA SEQUENCE KIDDEDELKF LQLVVPSDSC WVGLSYDNKK KDWAWIDNRP SKLALNTRKY DATA SEQUENCE NIRDGGcMLL SKTRLDNGNc DQVFIcIcGK RLD 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 126 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.568 174.600 -0.054 0.000 1.055 126 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 126 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 127 T N -2.010 112.472 114.554 -0.120 0.000 2.949 127 T HA 0.642 4.990 4.350 -0.003 0.000 0.287 127 T C 1.073 175.724 174.700 -0.081 0.000 1.034 127 T CA -0.140 61.916 62.100 -0.073 0.000 1.018 127 T CB 1.322 70.145 68.868 -0.075 0.000 1.135 127 T HN 1.443 nan 8.240 nan 0.000 0.532 128 V N 1.198 121.093 119.914 -0.031 0.000 2.688 128 V HA 0.019 4.137 4.120 -0.003 0.000 0.256 128 V C 1.822 177.815 176.094 -0.169 0.000 1.084 128 V CA 1.677 63.921 62.300 -0.094 0.000 1.103 128 V CB -0.968 30.775 31.823 -0.133 0.000 0.688 128 V HN 0.786 nan 8.190 nan 0.000 0.480 129 L N -1.126 120.004 121.223 -0.155 0.000 2.513 129 L HA 0.233 4.571 4.340 -0.003 0.000 0.222 129 L C 0.604 177.358 176.870 -0.193 0.000 1.096 129 L CA -0.142 54.570 54.840 -0.212 0.000 0.857 129 L CB -0.199 41.742 42.059 -0.196 0.000 1.026 129 L HN 0.227 nan 8.230 nan 0.000 0.469 130 D N 0.917 121.191 120.400 -0.210 0.000 2.443 130 D HA 0.010 4.648 4.640 -0.003 0.000 0.239 130 D C 0.291 176.451 176.300 -0.234 0.000 1.136 130 D CA 0.435 54.257 54.000 -0.297 0.000 0.879 130 D CB 1.220 41.685 40.800 -0.559 0.000 1.195 130 D HN -0.128 nan 8.370 nan 0.000 0.443 131 S N 1.149 116.749 115.700 -0.168 0.000 2.584 131 S HA 0.010 4.478 4.470 -0.003 0.000 0.270 131 S C 1.476 176.075 174.600 -0.003 0.000 1.346 131 S CA -0.751 57.408 58.200 -0.068 0.000 1.018 131 S CB 0.669 63.860 63.200 -0.016 0.000 0.899 131 S HN 0.359 nan 8.310 nan 0.000 0.542 132 L N 2.335 123.568 121.223 0.017 0.000 2.013 132 L HA -0.100 4.238 4.340 -0.003 0.000 0.212 132 L C 0.811 177.762 176.870 0.135 0.000 1.073 132 L CA 1.945 56.817 54.840 0.054 0.000 0.753 132 L CB -0.345 41.727 42.059 0.022 0.000 0.890 132 L HN 0.670 nan 8.230 nan 0.000 0.432 133 Q N 0.100 119.971 119.800 0.117 0.000 2.357 133 Q HA 0.349 4.687 4.340 -0.003 0.000 0.266 133 Q C -1.045 175.036 176.000 0.135 0.000 1.021 133 Q CA -0.432 55.427 55.803 0.092 0.000 0.784 133 Q CB 1.415 30.169 28.738 0.027 0.000 1.243 133 Q HN 0.424 nan 8.270 nan 0.000 0.465 141 V N 4.810 124.622 119.914 -0.170 0.000 2.623 141 V HA 0.526 4.644 4.120 -0.003 0.000 0.304 141 V C -1.239 174.776 176.094 -0.131 0.000 1.054 141 V CA -0.787 61.498 62.300 -0.025 0.000 0.882 141 V CB 1.429 33.316 31.823 0.107 0.000 1.002 141 V HN 0.655 nan 8.190 nan 0.000 0.424 142 Y N 4.302 124.809 120.300 0.345 0.000 2.420 142 Y HA 0.793 5.340 4.550 -0.005 0.000 0.334 142 Y C 0.085 176.251 175.900 0.443 0.000 1.094 142 Y CA -0.444 57.839 58.100 0.305 0.000 1.126 142 Y CB 1.818 40.357 38.460 0.132 0.000 1.217 142 Y HN 0.781 nan 8.280 nan 0.000 0.462 143 W N 2.827 124.294 121.300 0.278 0.000 3.025 143 W HA 0.723 5.383 4.660 -0.001 0.000 0.343 143 W C -2.459 174.154 176.519 0.156 0.000 1.246 143 W CA -1.875 55.486 57.345 0.027 0.000 1.178 143 W CB 1.181 30.447 29.460 -0.323 0.000 1.463 143 W HN 0.570 nan 8.180 nan 0.000 0.578 144 F N -0.766 119.272 119.950 0.147 0.000 2.799 144 F HA 0.651 5.176 4.527 -0.005 0.000 0.316 144 F C -1.906 174.107 175.800 0.356 0.000 1.155 144 F CA -1.471 56.530 58.000 0.002 0.000 0.916 144 F CB 0.238 39.212 39.000 -0.044 0.000 1.294 144 F HN 0.480 nan 8.300 nan 0.000 0.447 145 c N 1.429 120.407 118.600 0.630 0.000 2.614 145 c HA 0.810 5.378 4.570 -0.003 0.000 0.320 145 c C -1.606 172.864 174.090 0.634 0.000 1.200 145 c CA -0.751 55.906 56.329 0.547 0.000 1.700 145 c CB 1.375 44.110 42.510 0.376 0.000 2.275 145 c HN 0.827 nan 8.230 nan 0.000 0.492 146 Y N 1.098 121.631 120.300 0.388 0.000 2.307 146 Y HA 0.548 5.097 4.550 -0.003 0.000 0.323 146 Y C 0.409 176.371 175.900 0.103 0.000 1.100 146 Y CA 0.932 59.111 58.100 0.132 0.000 1.140 146 Y CB 0.934 39.376 38.460 -0.030 0.000 1.159 146 Y HN 1.267 nan 8.280 nan 0.000 0.436 147 G N 4.654 113.269 108.800 -0.308 0.000 2.550 147 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.277 147 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.277 147 G C 0.260 175.118 174.900 -0.069 0.000 1.190 147 G CA 0.262 45.208 45.100 -0.256 0.000 0.971 147 G HN 0.553 nan 8.290 nan 0.000 0.559 148 M N 1.496 121.066 119.600 -0.050 0.000 2.719 148 M HA 0.417 4.895 4.480 -0.003 0.000 0.247 148 M C 0.569 176.862 176.300 -0.013 0.000 1.287 148 M CA 0.616 55.903 55.300 -0.022 0.000 1.004 148 M CB -0.859 31.723 32.600 -0.031 0.000 1.514 148 M HN 0.456 nan 8.290 nan 0.000 0.462 149 K N -0.813 119.598 120.400 0.018 0.000 2.551 149 K HA 0.555 4.873 4.320 -0.003 0.000 0.269 149 K C -1.681 174.880 176.600 -0.065 0.000 0.949 149 K CA -0.488 55.755 56.287 -0.073 0.000 0.849 149 K CB 2.550 34.970 32.500 -0.134 0.000 1.411 149 K HN 0.155 nan 8.250 nan 0.000 0.432 150 c N 1.914 120.368 118.600 -0.244 0.000 2.707 150 c HA 0.650 5.218 4.570 -0.003 0.000 0.313 150 c C -1.466 172.303 174.090 -0.535 0.000 1.209 150 c CA -0.911 55.316 56.329 -0.170 0.000 1.635 150 c CB 0.443 42.966 42.510 0.022 0.000 2.206 150 c HN 0.707 nan 8.230 nan 0.000 0.485 151 Y N 0.256 120.270 120.300 -0.476 0.000 2.425 151 Y HA 0.615 5.163 4.550 -0.003 0.000 0.344 151 Y C -0.639 174.909 175.900 -0.587 0.000 0.969 151 Y CA -0.855 56.959 58.100 -0.477 0.000 1.052 151 Y CB 0.800 38.903 38.460 -0.594 0.000 1.215 151 Y HN 0.579 nan 8.280 nan 0.000 0.451 152 Y N 2.380 122.684 120.300 0.007 0.000 2.331 152 Y HA 0.516 5.064 4.550 -0.004 0.000 0.334 152 Y C -1.212 174.711 175.900 0.039 0.000 0.960 152 Y CA -1.493 56.697 58.100 0.150 0.000 1.130 152 Y CB 0.999 39.501 38.460 0.070 0.000 1.164 152 Y HN 0.427 nan 8.280 nan 0.000 0.458 153 F N 2.761 122.881 119.950 0.283 0.000 2.350 153 F HA 0.390 4.918 4.527 0.001 0.000 0.365 153 F C -0.069 175.875 175.800 0.240 0.000 1.122 153 F CA -1.170 56.984 58.000 0.257 0.000 1.139 153 F CB 0.778 39.941 39.000 0.272 0.000 1.220 153 F HN 0.125 nan 8.300 nan 0.000 0.499 154 V N 5.766 125.849 119.914 0.283 0.000 2.387 154 V HA -0.022 4.096 4.120 -0.003 0.000 0.260 154 V C 1.265 177.495 176.094 0.227 0.000 1.054 154 V CA -0.236 62.186 62.300 0.205 0.000 0.967 154 V CB 0.570 32.471 31.823 0.129 0.000 1.036 154 V HN 0.705 nan 8.190 nan 0.000 0.481 155 M N 1.064 120.800 119.600 0.226 0.000 2.394 155 M HA 0.048 4.526 4.480 -0.003 0.000 0.264 155 M C 0.469 176.859 176.300 0.150 0.000 1.073 155 M CA 0.570 56.001 55.300 0.218 0.000 1.111 155 M CB -0.776 31.975 32.600 0.252 0.000 1.401 155 M HN 0.486 nan 8.290 nan 0.000 0.448 156 D N 2.140 122.612 120.400 0.120 0.000 2.367 156 D HA 0.138 4.776 4.640 -0.003 0.000 0.255 156 D C 0.151 176.513 176.300 0.104 0.000 1.300 156 D CA 0.137 54.192 54.000 0.091 0.000 0.959 156 D CB 0.110 40.953 40.800 0.071 0.000 1.064 156 D HN 0.068 nan 8.370 nan 0.000 0.509 157 R N 2.258 122.814 120.500 0.092 0.000 2.583 157 R HA 0.103 4.441 4.340 -0.003 0.000 0.274 157 R C 0.470 176.846 176.300 0.127 0.000 0.998 157 R CA 0.690 56.851 56.100 0.101 0.000 1.081 157 R CB 0.526 30.833 30.300 0.012 0.000 0.940 157 R HN 0.282 nan 8.270 nan 0.000 0.413 158 K N 0.209 120.742 120.400 0.222 0.000 2.495 158 K HA 0.280 4.598 4.320 -0.003 0.000 0.268 158 K C -0.626 176.213 176.600 0.399 0.000 1.008 158 K CA -0.922 55.502 56.287 0.229 0.000 0.882 158 K CB 1.820 34.413 32.500 0.156 0.000 1.443 158 K HN 0.638 nan 8.250 nan 0.000 0.447 159 T N -2.297 112.423 114.554 0.276 0.000 2.802 159 T HA -0.017 4.331 4.350 -0.003 0.000 0.305 159 T C 0.872 175.594 174.700 0.036 0.000 1.053 159 T CA -0.323 61.948 62.100 0.286 0.000 1.058 159 T CB 0.457 69.416 68.868 0.152 0.000 0.988 159 T HN 0.770 nan 8.240 nan 0.000 0.539 160 W N 1.345 122.291 121.300 -0.590 0.000 2.333 160 W HA -0.198 4.460 4.660 -0.003 0.000 0.316 160 W C 2.759 179.028 176.519 -0.417 0.000 1.215 160 W CA 2.677 59.384 57.345 -1.063 0.000 1.278 160 W CB -0.679 27.988 29.460 -1.321 0.000 1.154 160 W HN 0.870 nan 8.180 nan 0.000 0.486 161 S N -0.367 115.333 115.700 -0.000 0.000 2.419 161 S HA -0.074 4.394 4.470 -0.003 0.000 0.233 161 S C 2.030 176.524 174.600 -0.177 0.000 1.016 161 S CA 1.251 59.396 58.200 -0.092 0.000 0.974 161 S CB -1.405 61.858 63.200 0.105 0.000 0.786 161 S HN 0.373 nan 8.310 nan 0.000 0.492 162 G N 0.399 109.141 108.800 -0.097 0.000 2.432 162 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.219 162 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.219 162 G C 1.499 176.339 174.900 -0.101 0.000 1.135 162 G CA 0.960 46.026 45.100 -0.057 0.000 0.767 162 G HN 0.621 nan 8.290 nan 0.000 0.550 163 c N -0.175 118.323 118.600 -0.169 0.000 2.466 163 c HA 0.122 4.690 4.570 -0.003 0.000 0.278 163 c C 2.727 176.646 174.090 -0.285 0.000 1.288 163 c CA 1.036 57.263 56.329 -0.170 0.000 1.722 163 c CB -0.483 41.940 42.510 -0.146 0.000 2.017 163 c HN 0.576 nan 8.230 nan 0.000 0.488 164 K N 0.667 120.764 120.400 -0.506 0.000 2.020 164 K HA -0.285 4.032 4.320 -0.003 0.000 0.212 164 K C 2.148 178.594 176.600 -0.257 0.000 1.050 164 K CA 2.131 58.124 56.287 -0.490 0.000 0.929 164 K CB -0.280 31.812 32.500 -0.680 0.000 0.714 164 K HN 0.357 nan 8.250 nan 0.000 0.443 165 Q N 0.314 119.995 119.800 -0.199 0.000 2.050 165 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 165 Q C 1.815 177.754 176.000 -0.101 0.000 0.980 165 Q CA 2.489 58.219 55.803 -0.121 0.000 0.840 165 Q CB -0.542 28.145 28.738 -0.086 0.000 0.898 165 Q HN 0.358 nan 8.270 nan 0.000 0.424 166 T N -0.395 114.102 114.554 -0.096 0.000 2.720 166 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 166 T C 1.916 176.562 174.700 -0.090 0.000 1.037 166 T CA 1.417 63.472 62.100 -0.074 0.000 1.144 166 T CB -0.650 68.191 68.868 -0.046 0.000 0.864 166 T HN 0.406 nan 8.240 nan 0.000 0.444 167 c N 1.114 119.650 118.600 -0.107 0.000 2.429 167 c HA -0.058 4.510 4.570 -0.003 0.000 0.277 167 c C 2.918 176.940 174.090 -0.114 0.000 1.262 167 c CA 0.458 56.720 56.329 -0.112 0.000 1.733 167 c CB -1.152 41.291 42.510 -0.112 0.000 2.010 167 c HN 0.596 nan 8.230 nan 0.000 0.483 168 Q N 0.521 120.256 119.800 -0.108 0.000 2.124 168 Q HA -0.163 4.175 4.340 -0.003 0.000 0.202 168 Q C 2.369 178.317 176.000 -0.087 0.000 0.977 168 Q CA 1.707 57.455 55.803 -0.092 0.000 0.850 168 Q CB -0.166 28.522 28.738 -0.084 0.000 0.901 168 Q HN 0.634 nan 8.270 nan 0.000 0.429 169 S N 0.075 115.724 115.700 -0.085 0.000 2.419 169 S HA -0.063 4.405 4.470 -0.003 0.000 0.233 169 S C 1.541 176.085 174.600 -0.093 0.000 1.016 169 S CA 0.869 59.023 58.200 -0.077 0.000 0.974 169 S CB 0.057 63.217 63.200 -0.067 0.000 0.786 169 S HN 0.179 nan 8.310 nan 0.000 0.492 170 S N 0.831 116.459 115.700 -0.119 0.000 2.614 170 S HA 0.245 4.713 4.470 -0.003 0.000 0.230 170 S C 0.600 175.102 174.600 -0.162 0.000 0.952 170 S CA -0.108 57.998 58.200 -0.155 0.000 0.949 170 S CB 0.086 63.163 63.200 -0.205 0.000 0.786 170 S HN 0.398 nan 8.310 nan 0.000 0.478 171 S N 0.674 116.300 115.700 -0.124 0.000 3.476 171 S HA -0.144 4.324 4.470 -0.003 0.000 0.309 171 S C 0.178 174.705 174.600 -0.122 0.000 1.222 171 S CA 0.645 58.779 58.200 -0.111 0.000 0.922 171 S CB -1.797 61.339 63.200 -0.107 0.000 1.023 171 S HN 0.507 nan 8.310 nan 0.000 0.591 172 L N -0.332 120.810 121.223 -0.136 0.000 2.464 172 L HA 0.852 5.190 4.340 -0.003 0.000 0.264 172 L C 0.481 177.293 176.870 -0.095 0.000 1.062 172 L CA -0.751 54.011 54.840 -0.130 0.000 0.935 172 L CB 1.557 43.510 42.059 -0.176 0.000 1.603 172 L HN 0.181 nan 8.230 nan 0.000 0.528 173 S N -0.031 115.622 115.700 -0.078 0.000 2.540 173 S HA 0.435 4.903 4.470 -0.003 0.000 0.275 173 S C -1.200 173.373 174.600 -0.045 0.000 1.123 173 S CA -0.585 57.580 58.200 -0.058 0.000 0.907 173 S CB 1.401 64.582 63.200 -0.033 0.000 1.081 173 S HN 0.363 nan 8.310 nan 0.000 0.476 174 L N 4.537 125.724 121.223 -0.061 0.000 2.584 174 L HA 0.292 4.630 4.340 -0.003 0.000 0.272 174 L C 0.004 176.914 176.870 0.067 0.000 1.195 174 L CA 0.096 54.909 54.840 -0.046 0.000 0.920 174 L CB -0.270 41.689 42.059 -0.167 0.000 1.173 174 L HN 0.764 nan 8.230 nan 0.000 0.489 175 L N 5.689 126.964 121.223 0.086 0.000 2.720 175 L HA -0.099 4.239 4.340 -0.003 0.000 0.289 175 L C 0.179 177.206 176.870 0.262 0.000 1.232 175 L CA 1.065 55.990 54.840 0.142 0.000 0.915 175 L CB -0.185 41.974 42.059 0.167 0.000 1.184 175 L HN 0.760 nan 8.230 nan 0.000 0.491 176 K N 6.365 126.851 120.400 0.143 0.000 2.358 176 K HA 0.445 4.763 4.320 -0.003 0.000 0.260 176 K C -0.861 175.595 176.600 -0.240 0.000 0.956 176 K CA -0.623 55.661 56.287 -0.005 0.000 0.834 176 K CB 0.685 33.128 32.500 -0.094 0.000 1.102 176 K HN 0.667 nan 8.250 nan 0.000 0.431 177 I N 4.906 125.204 120.570 -0.454 0.000 2.379 177 I HA 0.003 4.171 4.170 -0.003 0.000 0.290 177 I C 0.537 176.405 176.117 -0.416 0.000 1.063 177 I CA -0.342 60.827 61.300 -0.218 0.000 1.351 177 I CB 1.063 39.100 38.000 0.062 0.000 1.410 177 I HN 0.702 nan 8.210 nan 0.000 0.505 178 D N 4.592 124.875 120.400 -0.195 0.000 2.249 178 D HA -0.012 4.626 4.640 -0.003 0.000 0.205 178 D C 0.014 176.261 176.300 -0.087 0.000 0.962 178 D CA 0.923 54.816 54.000 -0.179 0.000 0.860 178 D CB 0.141 40.883 40.800 -0.096 0.000 0.955 178 D HN 0.724 nan 8.370 nan 0.000 0.505 179 D N -1.802 118.591 120.400 -0.012 0.000 2.692 179 D HA 0.090 4.728 4.640 -0.003 0.000 0.290 179 D C 0.644 176.986 176.300 0.069 0.000 1.281 179 D CA -0.609 53.408 54.000 0.029 0.000 0.804 179 D CB 1.050 41.870 40.800 0.034 0.000 1.331 179 D HN -0.414 nan 8.370 nan 0.000 0.432 180 E N 0.003 120.246 120.200 0.071 0.000 2.077 180 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 180 E C 0.851 177.510 176.600 0.099 0.000 0.989 180 E CA 1.311 57.760 56.400 0.081 0.000 0.800 180 E CB -0.153 29.587 29.700 0.066 0.000 0.746 180 E HN 0.478 nan 8.360 nan 0.000 0.452 181 D N 0.720 121.183 120.400 0.106 0.000 2.104 181 D HA -0.184 4.454 4.640 -0.003 0.000 0.194 181 D C 1.911 178.337 176.300 0.211 0.000 0.994 181 D CA 1.033 55.119 54.000 0.144 0.000 0.830 181 D CB -0.257 40.623 40.800 0.134 0.000 0.959 181 D HN 0.362 nan 8.370 nan 0.000 0.452 182 E N 0.170 120.498 120.200 0.213 0.000 2.077 182 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 182 E C 2.163 178.903 176.600 0.233 0.000 0.989 182 E CA 0.475 57.047 56.400 0.287 0.000 0.800 182 E CB -0.087 29.770 29.700 0.261 0.000 0.746 182 E HN 0.080 nan 8.360 nan 0.000 0.452 183 L N 1.599 122.920 121.223 0.164 0.000 2.046 183 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 183 L C 2.272 179.189 176.870 0.078 0.000 1.077 183 L CA 1.987 56.901 54.840 0.125 0.000 0.747 183 L CB -0.513 41.615 42.059 0.116 0.000 0.896 183 L HN 0.011 nan 8.230 nan 0.000 0.432 184 K N -1.375 119.078 120.400 0.088 0.000 2.009 184 K HA -0.263 4.055 4.320 -0.003 0.000 0.210 184 K C 2.168 178.767 176.600 -0.002 0.000 1.049 184 K CA 2.132 58.449 56.287 0.049 0.000 0.929 184 K CB -0.483 32.066 32.500 0.081 0.000 0.714 184 K HN 0.355 nan 8.250 nan 0.000 0.440 185 F N 1.522 121.430 119.950 -0.069 0.000 2.102 185 F HA -0.152 4.372 4.527 -0.004 0.000 0.298 185 F C 1.659 177.314 175.800 -0.242 0.000 1.105 185 F CA 1.333 59.200 58.000 -0.223 0.000 1.239 185 F CB -0.308 38.417 39.000 -0.459 0.000 0.991 185 F HN -0.024 nan 8.300 nan 0.000 0.474 186 L N 0.083 121.120 121.223 -0.310 0.000 2.129 186 L HA -0.272 4.066 4.340 -0.003 0.000 0.212 186 L C 2.328 179.017 176.870 -0.302 0.000 1.087 186 L CA 1.509 56.167 54.840 -0.304 0.000 0.757 186 L CB -0.774 41.286 42.059 0.001 0.000 0.896 186 L HN 0.298 nan 8.230 nan 0.000 0.434 187 Q N -0.464 119.199 119.800 -0.229 0.000 2.472 187 Q HA -0.057 4.281 4.340 -0.003 0.000 0.208 187 Q C 2.128 177.978 176.000 -0.251 0.000 0.958 187 Q CA 0.572 56.271 55.803 -0.173 0.000 0.932 187 Q CB 0.143 28.825 28.738 -0.092 0.000 1.007 187 Q HN 0.588 nan 8.270 nan 0.000 0.508 188 L N -0.381 120.593 121.223 -0.416 0.000 2.341 188 L HA -0.040 4.298 4.340 -0.003 0.000 0.214 188 L C 1.949 178.546 176.870 -0.454 0.000 1.115 188 L CA 0.547 55.133 54.840 -0.423 0.000 0.820 188 L CB 0.068 41.808 42.059 -0.531 0.000 0.944 188 L HN 0.167 nan 8.230 nan 0.000 0.452 189 V N -3.933 115.653 119.914 -0.547 0.000 3.562 189 V HA 0.213 4.331 4.120 -0.003 0.000 0.270 189 V C 0.888 176.780 176.094 -0.337 0.000 1.418 189 V CA -0.265 61.745 62.300 -0.484 0.000 1.033 189 V CB 0.145 31.550 31.823 -0.697 0.000 0.820 189 V HN 0.018 nan 8.190 nan 0.000 0.441 190 V N -0.764 119.025 119.914 -0.208 0.000 2.775 190 V HA 0.557 4.675 4.120 -0.003 0.000 0.299 190 V C -2.050 173.988 176.094 -0.094 0.000 1.062 190 V CA -1.842 60.412 62.300 -0.077 0.000 1.063 190 V CB -0.057 31.848 31.823 0.137 0.000 0.994 190 V HN 0.275 nan 8.190 nan 0.000 0.483 191 P HA 0.082 nan 4.420 nan 0.000 0.267 191 P C 0.975 178.259 177.300 -0.027 0.000 1.201 191 P CA 0.663 63.730 63.100 -0.055 0.000 0.775 191 P CB 0.496 32.192 31.700 -0.006 0.000 0.854 192 S N -0.311 115.367 115.700 -0.037 0.000 2.428 192 S HA -0.068 4.400 4.470 -0.003 0.000 0.230 192 S C 0.597 175.196 174.600 -0.003 0.000 1.014 192 S CA 0.641 58.825 58.200 -0.027 0.000 0.957 192 S CB -0.566 62.614 63.200 -0.032 0.000 0.784 192 S HN 0.367 nan 8.310 nan 0.000 0.499 193 D N 2.583 122.993 120.400 0.016 0.000 2.372 193 D HA 0.372 5.010 4.640 -0.003 0.000 0.243 193 D C -0.021 176.315 176.300 0.061 0.000 1.121 193 D CA 0.167 54.200 54.000 0.054 0.000 0.898 193 D CB 1.341 42.184 40.800 0.072 0.000 1.202 193 D HN 0.234 nan 8.370 nan 0.000 0.428 194 S N 0.547 116.277 115.700 0.050 0.000 2.593 194 S HA 0.334 4.801 4.470 -0.003 0.000 0.269 194 S C -0.063 174.523 174.600 -0.023 0.000 1.334 194 S CA -0.524 57.628 58.200 -0.079 0.000 1.015 194 S CB 0.657 63.631 63.200 -0.376 0.000 0.912 194 S HN 0.459 nan 8.310 nan 0.000 0.541 195 C N 1.087 120.348 119.300 -0.065 0.000 2.609 195 C HA 0.425 4.883 4.460 -0.003 0.000 0.313 195 C C -0.386 174.635 174.990 0.051 0.000 1.175 195 C CA -1.200 57.851 59.018 0.055 0.000 1.434 195 C CB 0.157 28.016 27.740 0.199 0.000 2.005 195 C HN 0.987 nan 8.230 nan 0.000 0.471 196 W N 2.406 123.784 121.300 0.130 0.000 2.210 196 W HA 0.482 5.141 4.660 -0.002 0.000 0.330 196 W C 0.425 177.019 176.519 0.126 0.000 1.334 196 W CA -0.305 57.130 57.345 0.149 0.000 1.227 196 W CB 0.723 30.289 29.460 0.176 0.000 1.178 196 W HN 0.633 nan 8.180 nan 0.000 0.560 197 V N 0.747 120.977 119.914 0.527 0.000 3.126 197 V HA 0.750 4.868 4.120 -0.003 0.000 0.314 197 V C 0.413 176.782 176.094 0.460 0.000 1.138 197 V CA -1.139 61.391 62.300 0.383 0.000 1.034 197 V CB 1.269 33.306 31.823 0.357 0.000 1.075 197 V HN 0.682 nan 8.190 nan 0.000 0.442 198 G N 1.074 110.123 108.800 0.415 0.000 3.284 198 G HA2 0.439 4.397 3.960 -0.003 0.000 0.251 198 G HA3 0.439 4.397 3.960 -0.003 0.000 0.251 198 G C -0.603 174.585 174.900 0.480 0.000 0.913 198 G CA 0.271 45.646 45.100 0.458 0.000 1.947 198 G HN 0.824 nan 8.290 nan 0.000 0.635 199 L N 1.351 122.763 121.223 0.314 0.000 2.439 199 L HA 0.736 5.074 4.340 -0.003 0.000 0.270 199 L C -0.280 176.585 176.870 -0.008 0.000 0.972 199 L CA -0.617 54.133 54.840 -0.151 0.000 0.836 199 L CB 2.052 43.656 42.059 -0.759 0.000 1.255 199 L HN 0.190 nan 8.230 nan 0.000 0.404 200 S N 3.065 118.715 115.700 -0.082 0.000 2.685 200 S HA 0.606 5.074 4.470 -0.003 0.000 0.282 200 S C -1.283 173.066 174.600 -0.418 0.000 1.159 200 S CA -0.707 57.275 58.200 -0.364 0.000 0.833 200 S CB 1.157 63.730 63.200 -1.044 0.000 1.151 200 S HN 0.526 nan 8.310 nan 0.000 0.485 201 Y N 1.592 121.277 120.300 -1.025 0.000 2.320 201 Y HA 0.497 5.045 4.550 -0.004 0.000 0.334 201 Y C -0.457 175.063 175.900 -0.634 0.000 1.055 201 Y CA -0.442 56.964 58.100 -1.157 0.000 1.143 201 Y CB 1.084 38.659 38.460 -1.475 0.000 1.193 201 Y HN 0.811 nan 8.280 nan 0.000 0.477 202 D N 5.376 125.187 120.400 -0.982 0.000 2.412 202 D HA 0.106 4.744 4.640 -0.003 0.000 0.224 202 D C 0.332 176.159 176.300 -0.787 0.000 1.093 202 D CA -0.027 53.583 54.000 -0.650 0.000 0.850 202 D CB 0.637 41.176 40.800 -0.434 0.000 1.046 202 D HN 0.729 nan 8.370 nan 0.000 0.507 203 N N 3.012 121.449 118.700 -0.439 0.000 2.061 203 N HA -0.202 4.536 4.740 -0.003 0.000 0.193 203 N C 0.765 176.152 175.510 -0.205 0.000 1.030 203 N CA 1.093 54.006 53.050 -0.228 0.000 0.856 203 N CB 0.013 38.453 38.487 -0.078 0.000 1.023 203 N HN 0.571 nan 8.380 nan 0.000 0.424 204 K N 0.676 120.965 120.400 -0.185 0.000 3.165 204 K HA 0.262 4.580 4.320 -0.003 0.000 0.259 204 K C 0.181 176.693 176.600 -0.147 0.000 1.282 204 K CA 0.003 56.212 56.287 -0.131 0.000 1.259 204 K CB 0.430 32.876 32.500 -0.090 0.000 1.546 204 K HN -0.052 nan 8.250 nan 0.000 0.384 205 K N 0.714 120.994 120.400 -0.201 0.000 2.464 205 K HA 0.050 4.368 4.320 -0.003 0.000 0.181 205 K C -0.806 175.669 176.600 -0.207 0.000 1.786 205 K CA -0.360 55.819 56.287 -0.178 0.000 1.021 205 K CB 0.562 32.945 32.500 -0.194 0.000 1.603 205 K HN 0.180 nan 8.250 nan 0.000 0.570 206 K N 2.427 122.653 120.400 -0.291 0.000 3.777 206 K HA -0.231 4.087 4.320 -0.003 0.000 0.276 206 K C -0.859 175.628 176.600 -0.188 0.000 0.877 206 K CA 1.293 57.451 56.287 -0.216 0.000 0.724 206 K CB -0.954 31.546 32.500 -0.001 0.000 1.589 206 K HN 0.314 nan 8.250 nan 0.000 0.444 207 D N -1.460 118.612 120.400 -0.546 0.000 2.807 207 D HA 0.317 4.955 4.640 -0.003 0.000 0.279 207 D C -1.316 174.773 176.300 -0.351 0.000 1.247 207 D CA -0.547 53.347 54.000 -0.178 0.000 0.749 207 D CB 0.480 41.270 40.800 -0.017 0.000 1.264 207 D HN 0.055 nan 8.370 nan 0.000 0.421 208 W N 1.079 122.350 121.300 -0.049 0.000 2.313 208 W HA 0.736 5.394 4.660 -0.004 0.000 0.328 208 W C 0.253 176.681 176.519 -0.152 0.000 1.197 208 W CA -0.258 57.025 57.345 -0.102 0.000 1.235 208 W CB 1.426 30.839 29.460 -0.077 0.000 1.158 208 W HN 0.442 nan 8.180 nan 0.000 0.578 209 A N 2.123 124.952 122.820 0.016 0.000 2.515 209 A HA 0.704 5.022 4.320 -0.003 0.000 0.298 209 A C -1.699 175.868 177.584 -0.028 0.000 1.059 209 A CA -0.985 51.058 52.037 0.009 0.000 0.698 209 A CB 0.432 19.440 19.000 0.013 0.000 1.289 209 A HN 0.662 nan 8.150 nan 0.000 0.404 210 W N 1.140 122.523 121.300 0.138 0.000 2.086 210 W HA 0.375 5.032 4.660 -0.004 0.000 0.355 210 W C 1.483 178.090 176.519 0.146 0.000 1.313 210 W CA 0.083 57.518 57.345 0.151 0.000 1.358 210 W CB 0.353 29.884 29.460 0.119 0.000 1.166 210 W HN 0.677 nan 8.180 nan 0.000 0.630 211 I N 1.796 122.640 120.570 0.457 0.000 2.315 211 I HA -0.334 3.834 4.170 -0.003 0.000 0.251 211 I C 1.774 178.013 176.117 0.202 0.000 1.125 211 I CA 1.993 63.472 61.300 0.298 0.000 1.392 211 I CB -0.486 37.656 38.000 0.236 0.000 1.065 211 I HN 0.437 nan 8.210 nan 0.000 0.424 212 D N -1.357 119.165 120.400 0.203 0.000 2.340 212 D HA -0.034 4.604 4.640 -0.003 0.000 0.217 212 D C 0.429 176.804 176.300 0.125 0.000 1.081 212 D CA 0.038 54.114 54.000 0.128 0.000 0.842 212 D CB -0.698 40.155 40.800 0.090 0.000 0.934 212 D HN 0.341 nan 8.370 nan 0.000 0.511 213 N N 0.312 119.111 118.700 0.165 0.000 2.741 213 N HA -0.196 4.542 4.740 -0.003 0.000 0.250 213 N C -0.732 174.856 175.510 0.130 0.000 1.115 213 N CA 0.639 53.769 53.050 0.132 0.000 0.724 213 N CB -0.992 37.541 38.487 0.077 0.000 1.090 213 N HN 0.516 nan 8.380 nan 0.000 0.558 214 R N 0.333 120.933 120.500 0.166 0.000 2.740 214 R HA 0.472 4.810 4.340 -0.003 0.000 0.282 214 R C -2.123 174.282 176.300 0.174 0.000 0.969 214 R CA -1.439 54.738 56.100 0.127 0.000 0.918 214 R CB 1.848 32.192 30.300 0.073 0.000 1.175 214 R HN -0.066 nan 8.270 nan 0.000 0.464 215 P HA -0.021 nan 4.420 nan 0.000 0.272 215 P C -0.713 176.617 177.300 0.050 0.000 1.254 215 P CA -0.161 63.034 63.100 0.159 0.000 0.795 215 P CB 0.899 32.665 31.700 0.110 0.000 1.022 216 S N -0.607 115.117 115.700 0.040 0.000 2.549 216 S HA 0.261 4.729 4.470 -0.003 0.000 0.280 216 S C 0.823 175.416 174.600 -0.012 0.000 1.109 216 S CA -0.770 57.357 58.200 -0.122 0.000 0.905 216 S CB 1.049 63.984 63.200 -0.441 0.000 1.081 216 S HN 0.190 nan 8.310 nan 0.000 0.477 217 K N 1.625 122.003 120.400 -0.037 0.000 2.360 217 K HA 0.006 4.324 4.320 -0.003 0.000 0.201 217 K C 0.696 177.317 176.600 0.035 0.000 1.046 217 K CA 0.374 56.665 56.287 0.006 0.000 0.945 217 K CB -0.716 31.782 32.500 -0.003 0.000 0.750 217 K HN 0.569 nan 8.250 nan 0.000 0.464 218 L N 1.832 123.077 121.223 0.037 0.000 2.500 218 L HA 0.028 4.366 4.340 -0.003 0.000 0.272 218 L C -0.199 176.750 176.870 0.132 0.000 1.149 218 L CA 0.047 54.941 54.840 0.091 0.000 0.897 218 L CB 0.273 42.406 42.059 0.124 0.000 1.178 218 L HN 0.054 nan 8.230 nan 0.000 0.473 219 A N 6.536 129.417 122.820 0.101 0.000 2.666 219 A HA 0.399 4.717 4.320 -0.003 0.000 0.301 219 A C -0.513 177.131 177.584 0.100 0.000 1.470 219 A CA -0.324 51.769 52.037 0.093 0.000 1.159 219 A CB -0.609 18.428 19.000 0.063 0.000 1.116 219 A HN 0.655 nan 8.150 nan 0.000 0.548 220 L N 2.479 123.780 121.223 0.130 0.000 2.322 220 L HA 0.322 4.660 4.340 -0.003 0.000 0.281 220 L C 0.215 177.124 176.870 0.066 0.000 1.014 220 L CA -0.337 54.572 54.840 0.114 0.000 0.815 220 L CB 1.424 43.587 42.059 0.174 0.000 1.247 220 L HN 0.662 nan 8.230 nan 0.000 0.421 221 N N 2.450 121.153 118.700 0.004 0.000 2.663 221 N HA 0.016 4.754 4.740 -0.003 0.000 0.250 221 N C -0.209 175.249 175.510 -0.088 0.000 1.129 221 N CA 0.091 53.114 53.050 -0.046 0.000 0.995 221 N CB 0.505 38.930 38.487 -0.103 0.000 1.324 221 N HN 0.784 nan 8.380 nan 0.000 0.512 222 T N 0.928 115.483 114.554 0.002 0.000 3.624 222 T HA 0.231 4.579 4.350 -0.003 0.000 0.231 222 T C 0.828 175.604 174.700 0.126 0.000 0.865 222 T CA -0.225 61.875 62.100 0.001 0.000 0.926 222 T CB -0.201 68.685 68.868 0.031 0.000 1.189 222 T HN 0.529 nan 8.240 nan 0.000 0.640 223 R N -0.030 120.478 120.500 0.014 0.000 2.532 223 R HA 0.158 4.496 4.340 -0.003 0.000 0.312 223 R C 1.510 177.778 176.300 -0.053 0.000 0.923 223 R CA -0.026 56.109 56.100 0.059 0.000 1.115 223 R CB 0.313 30.645 30.300 0.052 0.000 1.703 223 R HN 0.495 nan 8.270 nan 0.000 0.498 224 K N -0.209 120.040 120.400 -0.252 0.000 2.417 224 K HA 0.126 4.444 4.320 -0.003 0.000 0.196 224 K C -0.561 175.791 176.600 -0.413 0.000 1.023 224 K CA 0.272 56.355 56.287 -0.340 0.000 1.122 224 K CB 0.239 32.468 32.500 -0.451 0.000 0.850 224 K HN -0.073 nan 8.250 nan 0.000 0.521 225 Y N 1.300 121.573 120.300 -0.046 0.000 2.331 225 Y HA 0.273 4.821 4.550 -0.004 0.000 0.338 225 Y C -0.260 175.671 175.900 0.052 0.000 0.992 225 Y CA -1.957 56.125 58.100 -0.030 0.000 1.121 225 Y CB 1.137 39.514 38.460 -0.139 0.000 1.184 225 Y HN 0.019 nan 8.280 nan 0.000 0.469 226 N N 4.429 123.234 118.700 0.174 0.000 2.420 226 N HA 0.099 4.837 4.740 -0.003 0.000 0.249 226 N C 0.957 176.505 175.510 0.064 0.000 1.033 226 N CA -0.205 52.897 53.050 0.087 0.000 0.944 226 N CB 0.582 39.096 38.487 0.045 0.000 1.113 226 N HN 0.830 nan 8.380 nan 0.000 0.502 227 I N 2.120 122.666 120.570 -0.039 0.000 2.800 227 I HA -0.207 3.961 4.170 -0.003 0.000 0.266 227 I C 1.863 177.908 176.117 -0.120 0.000 1.249 227 I CA 0.874 62.060 61.300 -0.189 0.000 1.458 227 I CB -0.099 37.549 38.000 -0.587 0.000 1.093 227 I HN 0.450 nan 8.210 nan 0.000 0.466 228 R N 0.829 121.293 120.500 -0.059 0.000 2.237 228 R HA -0.064 4.274 4.340 -0.003 0.000 0.219 228 R C 0.450 176.748 176.300 -0.004 0.000 1.080 228 R CA 1.371 57.451 56.100 -0.033 0.000 0.995 228 R CB -0.472 29.818 30.300 -0.017 0.000 0.875 228 R HN 0.333 nan 8.270 nan 0.000 0.462 229 D N 0.501 120.911 120.400 0.017 0.000 2.368 229 D HA 0.240 4.878 4.640 -0.003 0.000 0.218 229 D C 0.077 176.414 176.300 0.062 0.000 1.112 229 D CA 0.861 54.887 54.000 0.043 0.000 0.834 229 D CB 1.155 41.989 40.800 0.056 0.000 0.953 229 D HN 0.492 nan 8.370 nan 0.000 0.505 230 G N -0.901 107.923 108.800 0.039 0.000 2.351 230 G HA2 0.260 4.218 3.960 -0.003 0.000 0.472 230 G HA3 0.260 4.218 3.960 -0.003 0.000 0.472 230 G C 0.284 175.192 174.900 0.012 0.000 1.570 230 G CA -0.441 44.694 45.100 0.058 0.000 0.921 230 G HN 0.041 nan 8.290 nan 0.000 0.674 231 G N -0.954 107.788 108.800 -0.097 0.000 3.575 231 G HA2 0.458 4.416 3.960 -0.003 0.000 0.273 231 G HA3 0.458 4.416 3.960 -0.003 0.000 0.273 231 G C 0.331 175.001 174.900 -0.383 0.000 1.053 231 G CA 0.557 45.456 45.100 -0.335 0.000 0.803 231 G HN 0.970 nan 8.290 nan 0.000 0.528 232 c N -0.131 118.407 118.600 -0.104 0.000 2.634 232 c HA 0.706 5.274 4.570 -0.003 0.000 0.313 232 c C -0.250 174.002 174.090 0.270 0.000 1.198 232 c CA -0.845 55.338 56.329 -0.244 0.000 1.605 232 c CB 1.617 43.604 42.510 -0.873 0.000 2.196 232 c HN 0.337 nan 8.230 nan 0.000 0.486 233 M N 2.903 122.644 119.600 0.235 0.000 2.209 233 M HA 0.616 5.094 4.480 -0.003 0.000 0.355 233 M C -1.010 175.494 176.300 0.339 0.000 1.171 233 M CA -0.153 55.233 55.300 0.142 0.000 1.069 233 M CB 0.367 32.899 32.600 -0.114 0.000 1.622 233 M HN 0.503 nan 8.290 nan 0.000 0.459 234 L N 4.937 126.192 121.223 0.054 0.000 2.325 234 L HA 0.630 4.968 4.340 -0.003 0.000 0.278 234 L C -1.106 175.722 176.870 -0.070 0.000 1.023 234 L CA -1.049 53.721 54.840 -0.117 0.000 0.811 234 L CB 1.771 43.522 42.059 -0.512 0.000 1.249 234 L HN 0.605 nan 8.230 nan 0.000 0.431 235 L N 2.845 124.060 121.223 -0.014 0.000 2.322 235 L HA 0.706 5.044 4.340 -0.003 0.000 0.281 235 L C -0.187 176.690 176.870 0.012 0.000 1.014 235 L CA 0.272 55.132 54.840 0.034 0.000 0.815 235 L CB 1.714 43.844 42.059 0.118 0.000 1.247 235 L HN 0.714 nan 8.230 nan 0.000 0.421 236 S N 2.949 118.651 115.700 0.003 0.000 2.661 236 S HA 0.406 4.874 4.470 -0.003 0.000 0.285 236 S C 0.681 175.279 174.600 -0.003 0.000 1.138 236 S CA -0.366 57.833 58.200 -0.003 0.000 0.855 236 S CB 1.391 64.573 63.200 -0.030 0.000 1.136 236 S HN 0.788 nan 8.310 nan 0.000 0.484 237 K N 0.193 120.581 120.400 -0.020 0.000 2.173 237 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 237 K C 1.346 177.923 176.600 -0.039 0.000 1.046 237 K CA 2.241 58.501 56.287 -0.045 0.000 0.929 237 K CB -0.644 31.820 32.500 -0.061 0.000 0.720 237 K HN 0.849 nan 8.250 nan 0.000 0.453 238 T N -2.671 111.867 114.554 -0.026 0.000 3.003 238 T HA 0.311 4.659 4.350 -0.003 0.000 0.261 238 T C 0.427 175.124 174.700 -0.006 0.000 1.003 238 T CA -0.794 61.294 62.100 -0.019 0.000 0.917 238 T CB 0.368 69.223 68.868 -0.021 0.000 1.084 238 T HN -0.053 nan 8.240 nan 0.000 0.522 239 R N -0.042 120.457 120.500 -0.003 0.000 2.781 239 R HA 0.618 4.956 4.340 -0.003 0.000 0.269 239 R C -2.034 174.274 176.300 0.012 0.000 1.025 239 R CA -1.001 55.105 56.100 0.009 0.000 0.914 239 R CB 1.551 31.853 30.300 0.003 0.000 1.236 239 R HN 0.132 nan 8.270 nan 0.000 0.465 240 L N 1.985 123.226 121.223 0.030 0.000 2.470 240 L HA 0.364 4.702 4.340 -0.003 0.000 0.253 240 L C -1.215 175.632 176.870 -0.038 0.000 1.163 240 L CA -0.343 54.498 54.840 0.002 0.000 0.932 240 L CB 0.626 42.719 42.059 0.056 0.000 1.213 240 L HN 0.471 nan 8.230 nan 0.000 0.485 241 D N 1.461 121.802 120.400 -0.098 0.000 2.252 241 D HA 0.341 4.979 4.640 -0.003 0.000 0.245 241 D C -0.386 175.772 176.300 -0.236 0.000 1.009 241 D CA -0.278 53.660 54.000 -0.103 0.000 0.870 241 D CB 1.558 42.334 40.800 -0.039 0.000 1.251 241 D HN 0.476 nan 8.370 nan 0.000 0.460 242 N N 1.322 119.874 118.700 -0.248 0.000 2.530 242 N HA 0.506 5.244 4.740 -0.003 0.000 0.277 242 N C -0.057 175.456 175.510 0.005 0.000 1.168 242 N CA -0.563 52.408 53.050 -0.131 0.000 0.979 242 N CB 1.580 40.035 38.487 -0.052 0.000 1.141 242 N HN 0.364 nan 8.380 nan 0.000 0.459 243 G N 0.369 109.242 108.800 0.122 0.000 2.733 243 G HA2 0.263 4.221 3.960 -0.003 0.000 0.288 243 G HA3 0.263 4.221 3.960 -0.003 0.000 0.288 243 G C -0.961 174.146 174.900 0.346 0.000 1.373 243 G CA -0.896 44.293 45.100 0.147 0.000 0.895 243 G HN 0.603 nan 8.290 nan 0.000 0.479 244 N N 0.029 118.936 118.700 0.345 0.000 2.442 244 N HA 0.075 4.813 4.740 -0.003 0.000 0.265 244 N C 1.262 177.044 175.510 0.454 0.000 1.138 244 N CA -0.229 53.003 53.050 0.303 0.000 0.956 244 N CB 1.544 40.165 38.487 0.223 0.000 1.067 244 N HN 0.437 nan 8.380 nan 0.000 0.474 245 c N 0.608 119.316 118.600 0.181 0.000 2.403 245 c HA -0.152 4.416 4.570 -0.003 0.000 0.279 245 c C 1.981 176.181 174.090 0.183 0.000 1.269 245 c CA 0.640 56.967 56.329 -0.003 0.000 1.774 245 c CB -0.744 41.663 42.510 -0.171 0.000 1.993 245 c HN 0.742 nan 8.230 nan 0.000 0.496 246 D N 0.114 120.643 120.400 0.215 0.000 2.363 246 D HA -0.069 4.569 4.640 -0.003 0.000 0.220 246 D C 0.665 177.143 176.300 0.297 0.000 0.994 246 D CA 0.398 54.522 54.000 0.207 0.000 0.890 246 D CB -0.259 40.620 40.800 0.132 0.000 0.906 246 D HN 0.596 nan 8.370 nan 0.000 0.530 247 Q N 0.687 120.776 119.800 0.481 0.000 2.312 247 Q HA 0.357 4.695 4.340 -0.003 0.000 0.236 247 Q C -0.097 176.240 176.000 0.562 0.000 0.965 247 Q CA -0.720 55.355 55.803 0.453 0.000 0.894 247 Q CB 2.511 31.584 28.738 0.557 0.000 1.225 247 Q HN 0.122 nan 8.270 nan 0.000 0.478 248 V N -0.624 119.362 119.914 0.120 0.000 2.370 248 V HA 0.692 4.810 4.120 -0.003 0.000 0.283 248 V C -0.923 174.950 176.094 -0.368 0.000 1.023 248 V CA -0.475 61.886 62.300 0.102 0.000 0.857 248 V CB 0.088 31.932 31.823 0.035 0.000 0.985 248 V HN 0.549 nan 8.190 nan 0.000 0.443 249 F N 2.641 122.615 119.950 0.041 0.000 2.643 249 F HA 0.646 5.170 4.527 -0.004 0.000 0.314 249 F C 0.278 176.104 175.800 0.043 0.000 1.096 249 F CA -1.150 56.764 58.000 -0.142 0.000 0.953 249 F CB 1.663 40.303 39.000 -0.600 0.000 1.345 249 F HN 0.435 nan 8.300 nan 0.000 0.468 250 I N 1.449 122.170 120.570 0.253 0.000 3.003 250 I HA -0.078 4.090 4.170 -0.003 0.000 0.294 250 I C -0.477 175.810 176.117 0.282 0.000 1.237 250 I CA 0.527 61.980 61.300 0.256 0.000 1.417 250 I CB 0.157 38.328 38.000 0.283 0.000 1.340 250 I HN 0.429 nan 8.210 nan 0.000 0.594 251 c N 6.580 125.324 118.600 0.239 0.000 2.355 251 c HA 0.556 5.124 4.570 -0.003 0.000 0.332 251 c C 0.177 174.301 174.090 0.057 0.000 1.255 251 c CA -0.737 55.703 56.329 0.184 0.000 1.792 251 c CB 0.129 42.711 42.510 0.120 0.000 2.300 251 c HN 0.448 nan 8.230 nan 0.000 0.515 252 I N 2.325 122.884 120.570 -0.017 0.000 2.328 252 I HA 0.276 4.444 4.170 -0.003 0.000 0.287 252 I C -0.305 175.755 176.117 -0.094 0.000 1.012 252 I CA 0.135 61.288 61.300 -0.245 0.000 1.195 252 I CB 0.603 38.426 38.000 -0.294 0.000 1.350 252 I HN 0.623 nan 8.210 nan 0.000 0.464 253 c N 4.863 123.425 118.600 -0.063 0.000 2.341 253 c HA 0.732 5.300 4.570 -0.003 0.000 0.338 253 c C 0.918 175.023 174.090 0.025 0.000 1.257 253 c CA -0.484 55.842 56.329 -0.005 0.000 1.883 253 c CB 0.658 43.169 42.510 0.002 0.000 2.334 253 c HN 0.905 nan 8.230 nan 0.000 0.524 254 G N 1.847 110.628 108.800 -0.033 0.000 2.400 254 G HA2 0.645 4.603 3.960 -0.003 0.000 0.333 254 G HA3 0.645 4.603 3.960 -0.003 0.000 0.333 254 G C -1.325 173.521 174.900 -0.090 0.000 1.143 254 G CA -0.399 44.625 45.100 -0.127 0.000 0.914 254 G HN 0.760 nan 8.290 nan 0.000 0.480 255 K N 1.384 121.713 120.400 -0.118 0.000 2.545 255 K HA 0.334 4.652 4.320 -0.003 0.000 0.252 255 K C -0.274 176.268 176.600 -0.096 0.000 0.948 255 K CA -0.691 55.559 56.287 -0.061 0.000 0.827 255 K CB 1.365 33.897 32.500 0.052 0.000 1.128 255 K HN 0.500 nan 8.250 nan 0.000 0.429 256 R N 3.863 124.314 120.500 -0.081 0.000 2.308 256 R HA 0.292 4.630 4.340 -0.003 0.000 0.305 256 R C -0.242 176.032 176.300 -0.044 0.000 1.053 256 R CA -0.498 55.561 56.100 -0.069 0.000 0.957 256 R CB 0.688 30.952 30.300 -0.059 0.000 1.022 256 R HN 0.418 nan 8.270 nan 0.000 0.461 257 L N 3.594 124.797 121.223 -0.033 0.000 2.290 257 L HA 0.114 4.452 4.340 -0.003 0.000 0.284 257 L C 0.478 177.335 176.870 -0.020 0.000 1.078 257 L CA -0.064 54.765 54.840 -0.018 0.000 0.815 257 L CB 0.391 42.448 42.059 -0.004 0.000 1.162 257 L HN 0.776 nan 8.230 nan 0.000 0.435 258 D N 0.000 120.388 120.400 -0.020 0.000 6.856 258 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 258 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 258 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683