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 3g8k_1_B DATA FIRST_RESID 139 DATA SEQUENCE GRGFEKYWFc YGIKcYYFVM DRKTWSGcKQ TcQISSLSLL KIDNEDELKF DATA SEQUENCE LKLLVPSDSY WIGLSYDNKK KDWAWINNGP SKLALNTMKY NIRDGGcMLL DATA SEQUENCE SKTRLDNDNc DKSFIcIcGK RLDKFPH 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 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 139 G C 0.000 174.936 174.900 0.060 0.000 0.946 139 G CA 0.000 45.121 45.100 0.035 0.000 0.502 140 R N 0.375 120.968 120.500 0.155 0.000 4.234 140 R HA 0.069 4.412 4.340 0.005 0.000 0.165 140 R C 0.889 177.299 176.300 0.184 0.000 0.241 140 R CA 1.130 57.373 56.100 0.239 0.000 0.684 140 R CB -1.209 29.160 30.300 0.114 0.000 1.140 140 R HN 2.543 nan 8.270 nan 0.000 0.487 141 G N 0.507 109.375 108.800 0.112 0.000 2.212 141 G HA2 -0.257 3.706 3.960 0.005 0.000 0.255 141 G HA3 -0.257 3.706 3.960 0.005 0.000 0.255 141 G C -0.341 174.480 174.900 -0.131 0.000 1.062 141 G CA 0.675 45.765 45.100 -0.017 0.000 0.815 141 G HN 0.266 nan 8.290 nan 0.000 0.497 142 F N 0.451 120.402 119.950 0.000 0.000 2.432 142 F HA 0.517 5.047 4.527 0.004 0.000 0.329 142 F C 1.073 176.880 175.800 0.012 0.000 1.076 142 F CA -1.023 56.984 58.000 0.012 0.000 1.018 142 F CB 0.910 39.903 39.000 -0.012 0.000 1.201 142 F HN 0.008 nan 8.300 nan 0.000 0.489 143 E N 1.436 121.726 120.200 0.152 0.000 2.458 143 E HA -0.056 4.297 4.350 0.005 0.000 0.264 143 E C 0.476 177.118 176.600 0.069 0.000 1.097 143 E CA 0.226 56.601 56.400 -0.042 0.000 0.973 143 E CB 0.411 29.781 29.700 -0.550 0.000 0.963 143 E HN 0.582 nan 8.360 nan 0.000 0.451 144 K N 0.851 121.316 120.400 0.107 0.000 2.525 144 K HA -0.037 4.286 4.320 0.005 0.000 0.192 144 K C 0.166 177.058 176.600 0.487 0.000 1.029 144 K CA 0.389 56.848 56.287 0.287 0.000 1.029 144 K CB -0.071 32.594 32.500 0.275 0.000 0.814 144 K HN 0.399 nan 8.250 nan 0.000 0.503 145 Y N -1.344 119.246 120.300 0.484 0.000 2.562 145 Y HA 0.587 5.140 4.550 0.005 0.000 0.343 145 Y C -0.604 175.695 175.900 0.666 0.000 1.025 145 Y CA -1.838 56.516 58.100 0.423 0.000 1.082 145 Y CB 0.726 39.312 38.460 0.211 0.000 1.264 145 Y HN 0.049 nan 8.280 nan 0.000 0.478 146 W N 1.702 123.290 121.300 0.480 0.000 2.937 146 W HA 0.758 5.421 4.660 0.004 0.000 0.360 146 W C -2.560 174.173 176.519 0.357 0.000 1.215 146 W CA -1.854 55.666 57.345 0.291 0.000 1.183 146 W CB 0.775 30.213 29.460 -0.036 0.000 1.458 146 W HN 0.684 nan 8.180 nan 0.000 0.574 147 F N -0.730 119.465 119.950 0.408 0.000 2.664 147 F HA 0.909 5.440 4.527 0.006 0.000 0.317 147 F C -0.986 175.053 175.800 0.398 0.000 1.108 147 F CA -1.759 56.424 58.000 0.305 0.000 0.957 147 F CB 0.883 40.080 39.000 0.329 0.000 1.365 147 F HN 0.603 nan 8.300 nan 0.000 0.475 148 c N 0.588 119.581 118.600 0.655 0.000 2.994 148 c HA 0.758 5.331 4.570 0.005 0.000 0.304 148 c C -1.808 172.516 174.090 0.391 0.000 1.273 148 c CA -0.853 55.741 56.329 0.441 0.000 1.537 148 c CB 1.586 44.220 42.510 0.207 0.000 2.001 148 c HN 0.863 nan 8.230 nan 0.000 0.471 149 Y N 0.732 121.083 120.300 0.084 0.000 2.323 149 Y HA 0.549 5.101 4.550 0.004 0.000 0.322 149 Y C 0.469 176.308 175.900 -0.103 0.000 1.133 149 Y CA 0.805 58.771 58.100 -0.223 0.000 1.093 149 Y CB 1.030 39.131 38.460 -0.598 0.000 1.203 149 Y HN 1.332 nan 8.280 nan 0.000 0.427 150 G N 5.208 113.751 108.800 -0.429 0.000 2.620 150 G HA2 -0.370 3.593 3.960 0.005 0.000 0.315 150 G HA3 -0.370 3.593 3.960 0.005 0.000 0.315 150 G C 0.705 175.493 174.900 -0.186 0.000 1.179 150 G CA 0.691 45.568 45.100 -0.372 0.000 0.971 150 G HN 0.859 nan 8.290 nan 0.000 0.544 151 I N 1.479 121.950 120.570 -0.165 0.000 3.928 151 I HA 0.309 4.482 4.170 0.005 0.000 0.335 151 I C 0.728 176.771 176.117 -0.124 0.000 1.325 151 I CA 0.298 61.528 61.300 -0.117 0.000 1.107 151 I CB -0.121 37.816 38.000 -0.106 0.000 1.014 151 I HN 0.277 nan 8.210 nan 0.000 0.400 152 K N 0.490 120.810 120.400 -0.134 0.000 2.397 152 K HA 0.431 4.754 4.320 0.005 0.000 0.253 152 K C -1.047 175.320 176.600 -0.389 0.000 0.932 152 K CA -0.538 55.597 56.287 -0.254 0.000 0.795 152 K CB 2.140 34.482 32.500 -0.263 0.000 1.159 152 K HN 0.039 nan 8.250 nan 0.000 0.424 153 c N 2.303 120.628 118.600 -0.457 0.000 2.354 153 c HA 0.604 5.176 4.570 0.005 0.000 0.381 153 c C -0.969 172.475 174.090 -1.077 0.000 1.240 153 c CA -0.705 55.287 56.329 -0.561 0.000 2.089 153 c CB 0.087 42.445 42.510 -0.255 0.000 2.234 153 c HN 0.762 nan 8.230 nan 0.000 0.544 154 Y N -0.506 119.334 120.300 -0.766 0.000 2.396 154 Y HA 0.570 5.123 4.550 0.006 0.000 0.332 154 Y C -0.642 174.595 175.900 -1.105 0.000 1.034 154 Y CA -0.541 57.050 58.100 -0.847 0.000 1.057 154 Y CB 0.964 38.840 38.460 -0.973 0.000 1.220 154 Y HN 0.615 nan 8.280 nan 0.000 0.440 155 Y N 1.914 121.934 120.300 -0.466 0.000 2.545 155 Y HA 0.721 5.275 4.550 0.006 0.000 0.348 155 Y C -1.221 174.432 175.900 -0.412 0.000 1.002 155 Y CA -1.656 56.285 58.100 -0.265 0.000 1.039 155 Y CB 1.935 40.264 38.460 -0.218 0.000 1.271 155 Y HN 0.389 nan 8.280 nan 0.000 0.467 156 F N 0.766 120.953 119.950 0.395 0.000 2.536 156 F HA 0.531 5.060 4.527 0.003 0.000 0.322 156 F C -0.565 175.302 175.800 0.112 0.000 1.144 156 F CA -1.155 56.973 58.000 0.214 0.000 0.924 156 F CB 1.416 40.476 39.000 0.099 0.000 1.181 156 F HN 0.081 nan 8.300 nan 0.000 0.438 157 V N 4.755 124.677 119.914 0.013 0.000 2.686 157 V HA 0.051 4.174 4.120 0.005 0.000 0.295 157 V C 1.211 177.259 176.094 -0.077 0.000 1.055 157 V CA -0.120 61.961 62.300 -0.364 0.000 1.050 157 V CB 1.344 32.912 31.823 -0.425 0.000 0.984 157 V HN 0.893 nan 8.190 nan 0.000 0.482 158 M N 1.197 120.727 119.600 -0.117 0.000 2.132 158 M HA -0.003 4.480 4.480 0.005 0.000 0.263 158 M C 0.097 176.393 176.300 -0.006 0.000 1.065 158 M CA 1.326 56.613 55.300 -0.021 0.000 1.122 158 M CB -0.097 32.492 32.600 -0.017 0.000 1.365 158 M HN 0.604 nan 8.290 nan 0.000 0.411 159 D N 1.088 121.467 120.400 -0.036 0.000 2.177 159 D HA 0.268 4.911 4.640 0.005 0.000 0.247 159 D C -0.148 176.155 176.300 0.006 0.000 1.063 159 D CA -0.201 53.790 54.000 -0.015 0.000 0.867 159 D CB 0.926 41.710 40.800 -0.026 0.000 1.168 159 D HN 0.053 nan 8.370 nan 0.000 0.445 160 R N 1.863 122.372 120.500 0.015 0.000 2.623 160 R HA 0.245 4.587 4.340 0.005 0.000 0.271 160 R C 0.179 176.514 176.300 0.058 0.000 1.043 160 R CA 0.357 56.477 56.100 0.034 0.000 1.083 160 R CB 0.671 30.955 30.300 -0.027 0.000 0.974 160 R HN 0.296 nan 8.270 nan 0.000 0.436 161 K N -0.098 120.393 120.400 0.151 0.000 2.495 161 K HA 0.226 4.549 4.320 0.005 0.000 0.268 161 K C -0.527 176.267 176.600 0.324 0.000 1.008 161 K CA -0.720 55.664 56.287 0.161 0.000 0.882 161 K CB 1.955 34.515 32.500 0.099 0.000 1.443 161 K HN 0.619 nan 8.250 nan 0.000 0.447 162 T N -2.326 112.353 114.554 0.209 0.000 2.766 162 T HA 0.003 4.356 4.350 0.005 0.000 0.295 162 T C 0.852 175.506 174.700 -0.078 0.000 1.024 162 T CA -0.303 61.919 62.100 0.203 0.000 1.018 162 T CB 0.408 69.333 68.868 0.096 0.000 1.002 162 T HN 0.760 nan 8.240 nan 0.000 0.532 163 W N 0.942 121.773 121.300 -0.782 0.000 2.338 163 W HA -0.137 4.525 4.660 0.003 0.000 0.304 163 W C 2.697 178.952 176.519 -0.441 0.000 1.212 163 W CA 1.842 58.496 57.345 -1.152 0.000 1.264 163 W CB -0.507 28.193 29.460 -1.266 0.000 1.142 163 W HN 0.684 nan 8.180 nan 0.000 0.512 164 S N -0.214 115.534 115.700 0.080 0.000 2.383 164 S HA -0.077 4.396 4.470 0.005 0.000 0.227 164 S C 1.939 176.492 174.600 -0.078 0.000 1.026 164 S CA 1.312 59.556 58.200 0.073 0.000 0.981 164 S CB -0.964 62.318 63.200 0.136 0.000 0.818 164 S HN 0.486 nan 8.310 nan 0.000 0.472 165 G N 0.129 108.896 108.800 -0.055 0.000 2.422 165 G HA2 -0.214 3.749 3.960 0.005 0.000 0.218 165 G HA3 -0.214 3.749 3.960 0.005 0.000 0.218 165 G C 1.608 176.456 174.900 -0.085 0.000 1.146 165 G CA 1.070 46.141 45.100 -0.048 0.000 0.769 165 G HN 0.549 nan 8.290 nan 0.000 0.547 166 c N -0.016 118.508 118.600 -0.126 0.000 2.429 166 c HA 0.039 4.612 4.570 0.005 0.000 0.277 166 c C 2.763 176.722 174.090 -0.219 0.000 1.262 166 c CA 1.232 57.484 56.329 -0.129 0.000 1.733 166 c CB -0.488 41.971 42.510 -0.084 0.000 2.010 166 c HN 0.538 nan 8.230 nan 0.000 0.483 167 K N 0.200 120.367 120.400 -0.388 0.000 2.057 167 K HA -0.209 4.114 4.320 0.005 0.000 0.207 167 K C 2.113 178.602 176.600 -0.185 0.000 1.049 167 K CA 1.652 57.700 56.287 -0.399 0.000 0.931 167 K CB -0.211 31.939 32.500 -0.583 0.000 0.714 167 K HN 0.336 nan 8.250 nan 0.000 0.440 168 Q N 0.160 119.881 119.800 -0.132 0.000 2.083 168 Q HA -0.066 4.276 4.340 0.005 0.000 0.198 168 Q C 1.752 177.725 176.000 -0.044 0.000 0.969 168 Q CA 2.094 57.857 55.803 -0.067 0.000 0.838 168 Q CB -0.188 28.523 28.738 -0.044 0.000 0.900 168 Q HN 0.327 nan 8.270 nan 0.000 0.436 169 T N -0.545 113.981 114.554 -0.047 0.000 2.652 169 T HA -0.206 4.147 4.350 0.005 0.000 0.267 169 T C 1.957 176.689 174.700 0.053 0.000 1.039 169 T CA 1.447 63.535 62.100 -0.019 0.000 1.153 169 T CB -0.799 68.024 68.868 -0.075 0.000 0.863 169 T HN 0.383 nan 8.240 nan 0.000 0.428 170 c N 1.203 119.827 118.600 0.040 0.000 2.401 170 c HA -0.130 4.442 4.570 0.005 0.000 0.276 170 c C 2.963 177.061 174.090 0.014 0.000 1.233 170 c CA 0.753 57.130 56.329 0.080 0.000 1.753 170 c CB -1.237 41.285 42.510 0.020 0.000 2.029 170 c HN 0.593 nan 8.230 nan 0.000 0.478 171 Q N -0.106 119.682 119.800 -0.021 0.000 2.083 171 Q HA -0.081 4.262 4.340 0.005 0.000 0.198 171 Q C 2.202 178.180 176.000 -0.037 0.000 0.969 171 Q CA 1.068 56.849 55.803 -0.036 0.000 0.838 171 Q CB -0.092 28.623 28.738 -0.038 0.000 0.900 171 Q HN 0.540 nan 8.270 nan 0.000 0.436 172 I N 0.263 120.822 120.570 -0.018 0.000 2.300 172 I HA -0.249 3.924 4.170 0.005 0.000 0.252 172 I C 1.498 177.595 176.117 -0.034 0.000 1.119 172 I CA 1.495 62.785 61.300 -0.016 0.000 1.384 172 I CB -0.829 37.174 38.000 0.006 0.000 1.062 172 I HN 0.005 nan 8.210 nan 0.000 0.426 173 S N -0.047 115.629 115.700 -0.040 0.000 2.582 173 S HA 0.135 4.608 4.470 0.005 0.000 0.234 173 S C 0.869 175.351 174.600 -0.196 0.000 0.961 173 S CA 0.084 58.208 58.200 -0.127 0.000 0.953 173 S CB 0.036 63.136 63.200 -0.167 0.000 0.800 173 S HN 0.413 nan 8.310 nan 0.000 0.471 174 S N 1.052 116.666 115.700 -0.143 0.000 3.587 174 S HA -0.151 4.322 4.470 0.005 0.000 0.337 174 S C 0.155 174.648 174.600 -0.179 0.000 1.119 174 S CA 0.575 58.684 58.200 -0.152 0.000 0.976 174 S CB -1.805 61.297 63.200 -0.164 0.000 0.922 174 S HN 0.517 nan 8.310 nan 0.000 0.503 175 L N 0.256 121.380 121.223 -0.164 0.000 2.491 175 L HA 0.841 5.184 4.340 0.005 0.000 0.264 175 L C 0.542 177.367 176.870 -0.075 0.000 1.053 175 L CA -0.657 54.093 54.840 -0.150 0.000 0.858 175 L CB 1.432 43.384 42.059 -0.179 0.000 1.519 175 L HN 0.329 nan 8.230 nan 0.000 0.508 176 S N 0.088 115.761 115.700 -0.046 0.000 2.546 176 S HA 0.459 4.932 4.470 0.005 0.000 0.272 176 S C -1.030 173.566 174.600 -0.006 0.000 1.140 176 S CA -0.759 57.425 58.200 -0.026 0.000 0.920 176 S CB 1.606 64.796 63.200 -0.017 0.000 1.083 176 S HN 0.446 nan 8.310 nan 0.000 0.476 177 L N 2.927 124.130 121.223 -0.033 0.000 2.559 177 L HA 0.307 4.650 4.340 0.005 0.000 0.282 177 L C 0.009 176.925 176.870 0.075 0.000 1.232 177 L CA -0.113 54.712 54.840 -0.026 0.000 0.885 177 L CB -0.026 41.911 42.059 -0.203 0.000 1.131 177 L HN 0.833 nan 8.230 nan 0.000 0.498 178 L N 5.511 126.811 121.223 0.128 0.000 2.499 178 L HA 0.117 4.460 4.340 0.005 0.000 0.273 178 L C 0.017 177.019 176.870 0.219 0.000 1.195 178 L CA 0.687 55.620 54.840 0.155 0.000 0.882 178 L CB -0.002 42.164 42.059 0.179 0.000 1.133 178 L HN 0.748 nan 8.230 nan 0.000 0.483 179 K N 6.021 126.451 120.400 0.050 0.000 2.235 179 K HA 0.518 4.840 4.320 0.005 0.000 0.266 179 K C -1.118 175.205 176.600 -0.461 0.000 0.980 179 K CA -0.563 55.563 56.287 -0.268 0.000 0.849 179 K CB 0.791 33.140 32.500 -0.253 0.000 1.098 179 K HN 0.685 nan 8.250 nan 0.000 0.445 180 I N 4.119 124.148 120.570 -0.902 0.000 2.331 180 I HA 0.106 4.279 4.170 0.005 0.000 0.292 180 I C 0.419 176.241 176.117 -0.493 0.000 0.998 180 I CA -0.556 60.504 61.300 -0.399 0.000 1.267 180 I CB 1.569 39.563 38.000 -0.010 0.000 1.386 180 I HN 0.731 nan 8.210 nan 0.000 0.476 181 D N 4.049 124.331 120.400 -0.197 0.000 2.324 181 D HA 0.043 4.686 4.640 0.005 0.000 0.212 181 D C -0.050 176.222 176.300 -0.047 0.000 0.984 181 D CA 0.919 54.823 54.000 -0.160 0.000 0.885 181 D CB 0.420 41.169 40.800 -0.084 0.000 0.996 181 D HN 0.747 nan 8.370 nan 0.000 0.505 182 N N -1.413 117.303 118.700 0.026 0.000 3.227 182 N HA 0.051 4.794 4.740 0.005 0.000 0.241 182 N C -0.024 175.548 175.510 0.104 0.000 1.480 182 N CA -0.476 52.618 53.050 0.072 0.000 0.886 182 N CB 0.910 39.437 38.487 0.065 0.000 1.406 182 N HN -0.447 nan 8.380 nan 0.000 0.514 183 E N -0.298 119.962 120.200 0.100 0.000 2.110 183 E HA -0.144 4.208 4.350 0.005 0.000 0.193 183 E C 0.622 177.284 176.600 0.103 0.000 0.988 183 E CA 1.452 57.910 56.400 0.096 0.000 0.804 183 E CB -0.276 29.473 29.700 0.080 0.000 0.745 183 E HN 0.738 nan 8.360 nan 0.000 0.458 184 D N 0.341 120.815 120.400 0.123 0.000 2.123 184 D HA -0.214 4.428 4.640 0.005 0.000 0.196 184 D C 1.896 178.327 176.300 0.218 0.000 0.992 184 D CA 1.398 55.498 54.000 0.167 0.000 0.833 184 D CB 0.027 40.943 40.800 0.193 0.000 0.954 184 D HN 0.244 nan 8.370 nan 0.000 0.455 185 E N -0.863 119.491 120.200 0.257 0.000 2.072 185 E HA -0.157 4.196 4.350 0.005 0.000 0.191 185 E C 2.143 178.845 176.600 0.171 0.000 0.985 185 E CA 0.449 57.034 56.400 0.308 0.000 0.801 185 E CB -0.157 29.734 29.700 0.319 0.000 0.750 185 E HN 0.259 nan 8.360 nan 0.000 0.452 186 L N 1.746 123.041 121.223 0.121 0.000 2.012 186 L HA -0.207 4.136 4.340 0.005 0.000 0.210 186 L C 2.115 178.986 176.870 0.003 0.000 1.073 186 L CA 1.919 56.799 54.840 0.066 0.000 0.748 186 L CB -0.389 41.724 42.059 0.091 0.000 0.891 186 L HN -0.005 nan 8.230 nan 0.000 0.431 187 K N -1.309 119.104 120.400 0.022 0.000 2.020 187 K HA -0.276 4.047 4.320 0.005 0.000 0.212 187 K C 2.100 178.651 176.600 -0.081 0.000 1.050 187 K CA 2.161 58.440 56.287 -0.014 0.000 0.929 187 K CB -0.650 31.864 32.500 0.023 0.000 0.714 187 K HN 0.344 nan 8.250 nan 0.000 0.443 188 F N 1.879 121.681 119.950 -0.246 0.000 2.065 188 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 188 F C 1.782 177.383 175.800 -0.332 0.000 1.112 188 F CA 1.535 59.282 58.000 -0.422 0.000 1.212 188 F CB -0.473 37.954 39.000 -0.955 0.000 0.975 188 F HN -0.079 nan 8.300 nan 0.000 0.476 189 L N 0.228 121.049 121.223 -0.670 0.000 2.046 189 L HA -0.215 4.128 4.340 0.005 0.000 0.208 189 L C 2.514 179.098 176.870 -0.477 0.000 1.077 189 L CA 1.662 56.067 54.840 -0.725 0.000 0.747 189 L CB -0.751 41.089 42.059 -0.366 0.000 0.896 189 L HN 0.081 nan 8.230 nan 0.000 0.432 190 K N 0.048 120.275 120.400 -0.288 0.000 2.103 190 K HA -0.180 4.143 4.320 0.005 0.000 0.207 190 K C 2.088 178.547 176.600 -0.235 0.000 1.048 190 K CA 1.284 57.459 56.287 -0.187 0.000 0.930 190 K CB -0.266 32.170 32.500 -0.107 0.000 0.716 190 K HN 0.210 nan 8.250 nan 0.000 0.444 191 L N 0.460 121.496 121.223 -0.312 0.000 2.017 191 L HA -0.200 4.143 4.340 0.005 0.000 0.208 191 L C 2.292 178.904 176.870 -0.430 0.000 1.073 191 L CA 1.238 55.885 54.840 -0.322 0.000 0.745 191 L CB -0.202 41.707 42.059 -0.250 0.000 0.894 191 L HN 0.213 nan 8.230 nan 0.000 0.432 192 L N -0.270 120.507 121.223 -0.743 0.000 2.513 192 L HA 0.104 4.447 4.340 0.005 0.000 0.222 192 L C 0.657 177.178 176.870 -0.581 0.000 1.096 192 L CA -0.237 54.120 54.840 -0.805 0.000 0.857 192 L CB 0.604 41.931 42.059 -1.221 0.000 1.026 192 L HN 0.088 nan 8.230 nan 0.000 0.469 193 V N -1.145 118.575 119.914 -0.323 0.000 2.655 193 V HA 0.245 4.368 4.120 0.005 0.000 0.300 193 V C -2.120 173.953 176.094 -0.035 0.000 1.044 193 V CA -1.765 60.518 62.300 -0.027 0.000 1.095 193 V CB -0.239 31.542 31.823 -0.069 0.000 0.952 193 V HN -0.005 nan 8.190 nan 0.000 0.485 194 P HA 0.018 nan 4.420 nan 0.000 0.270 194 P C -0.006 177.354 177.300 0.100 0.000 1.216 194 P CA 0.255 63.351 63.100 -0.006 0.000 0.788 194 P CB 0.277 31.959 31.700 -0.030 0.000 0.883 195 S N 1.489 117.210 115.700 0.035 0.000 2.405 195 S HA 0.304 4.777 4.470 0.005 0.000 0.291 195 S C -0.388 174.222 174.600 0.016 0.000 1.137 195 S CA 0.135 58.356 58.200 0.034 0.000 1.061 195 S CB -0.986 62.208 63.200 -0.009 0.000 1.001 195 S HN 0.420 nan 8.310 nan 0.000 0.507 196 D N 1.742 122.146 120.400 0.006 0.000 2.879 196 D HA 0.353 4.996 4.640 0.005 0.000 0.346 196 D C -1.505 174.630 176.300 -0.275 0.000 1.390 196 D CA -0.330 53.567 54.000 -0.172 0.000 0.838 196 D CB 1.371 42.005 40.800 -0.276 0.000 1.416 196 D HN 0.409 nan 8.370 nan 0.000 0.493 197 S N -0.029 115.403 115.700 -0.446 0.000 2.482 197 S HA 0.703 5.176 4.470 0.005 0.000 0.303 197 S C -1.320 172.916 174.600 -0.607 0.000 1.091 197 S CA -0.403 57.522 58.200 -0.458 0.000 1.057 197 S CB 0.707 63.597 63.200 -0.516 0.000 1.031 197 S HN 0.259 nan 8.310 nan 0.000 0.485 198 Y N 0.171 120.382 120.300 -0.147 0.000 2.406 198 Y HA 0.365 4.917 4.550 0.004 0.000 0.340 198 Y C -0.579 175.350 175.900 0.049 0.000 0.975 198 Y CA -0.983 57.131 58.100 0.023 0.000 1.056 198 Y CB 0.956 39.501 38.460 0.141 0.000 1.210 198 Y HN 0.676 nan 8.280 nan 0.000 0.448 199 W N 5.915 127.399 121.300 0.307 0.000 2.251 199 W HA 0.479 5.141 4.660 0.005 0.000 0.327 199 W C 0.123 176.773 176.519 0.219 0.000 1.361 199 W CA -0.360 57.148 57.345 0.271 0.000 1.234 199 W CB 0.577 30.171 29.460 0.223 0.000 1.212 199 W HN 0.353 nan 8.180 nan 0.000 0.557 200 I N 0.292 121.205 120.570 0.571 0.000 3.002 200 I HA 0.706 4.879 4.170 0.005 0.000 0.310 200 I C 0.732 177.140 176.117 0.485 0.000 1.087 200 I CA -1.365 60.196 61.300 0.435 0.000 1.017 200 I CB 1.892 40.159 38.000 0.445 0.000 1.226 200 I HN 0.509 nan 8.210 nan 0.000 0.443 201 G N 3.855 112.931 108.800 0.461 0.000 3.353 201 G HA2 0.384 4.347 3.960 0.005 0.000 0.247 201 G HA3 0.384 4.347 3.960 0.005 0.000 0.247 201 G C -0.632 174.639 174.900 0.619 0.000 1.025 201 G CA 0.110 45.498 45.100 0.479 0.000 1.863 201 G HN 0.414 nan 8.290 nan 0.000 0.635 202 L N 1.354 122.890 121.223 0.522 0.000 2.438 202 L HA 0.753 5.095 4.340 0.005 0.000 0.270 202 L C -0.352 176.646 176.870 0.214 0.000 0.972 202 L CA -0.658 54.225 54.840 0.072 0.000 0.831 202 L CB 2.212 43.962 42.059 -0.516 0.000 1.273 202 L HN 0.182 nan 8.230 nan 0.000 0.405 203 S N 3.073 118.808 115.700 0.058 0.000 2.570 203 S HA 0.493 4.966 4.470 0.005 0.000 0.270 203 S C -1.250 173.082 174.600 -0.446 0.000 1.149 203 S CA -0.738 57.308 58.200 -0.256 0.000 0.837 203 S CB 0.910 63.657 63.200 -0.754 0.000 1.124 203 S HN 0.554 nan 8.310 nan 0.000 0.465 204 Y N 1.994 121.647 120.300 -1.077 0.000 2.377 204 Y HA 0.464 5.016 4.550 0.004 0.000 0.330 204 Y C -0.238 175.301 175.900 -0.601 0.000 1.108 204 Y CA 0.157 57.546 58.100 -1.185 0.000 1.308 204 Y CB 0.787 38.331 38.460 -1.526 0.000 1.216 204 Y HN 0.811 nan 8.280 nan 0.000 0.518 205 D N 5.892 125.547 120.400 -1.242 0.000 2.441 205 D HA 0.143 4.786 4.640 0.005 0.000 0.231 205 D C 0.262 176.055 176.300 -0.844 0.000 1.073 205 D CA -0.128 53.425 54.000 -0.745 0.000 0.850 205 D CB 0.513 41.037 40.800 -0.460 0.000 1.062 205 D HN 0.870 nan 8.370 nan 0.000 0.524 206 N N 2.641 121.050 118.700 -0.485 0.000 2.132 206 N HA -0.258 4.485 4.740 0.005 0.000 0.191 206 N C 1.196 176.603 175.510 -0.173 0.000 1.015 206 N CA 1.161 54.084 53.050 -0.213 0.000 0.864 206 N CB 0.312 38.742 38.487 -0.095 0.000 1.006 206 N HN 0.268 nan 8.380 nan 0.000 0.430 207 K N 1.406 121.699 120.400 -0.178 0.000 2.098 207 K HA 0.083 4.406 4.320 0.005 0.000 0.203 207 K C 1.739 178.270 176.600 -0.115 0.000 1.051 207 K CA 0.889 57.108 56.287 -0.113 0.000 0.957 207 K CB 0.206 32.650 32.500 -0.093 0.000 0.738 207 K HN -0.022 nan 8.250 nan 0.000 0.447 208 K N 0.320 120.622 120.400 -0.163 0.000 2.217 208 K HA -0.014 4.309 4.320 0.005 0.000 0.202 208 K C -0.153 176.357 176.600 -0.150 0.000 1.051 208 K CA 0.784 56.985 56.287 -0.143 0.000 0.952 208 K CB 0.111 32.518 32.500 -0.155 0.000 0.736 208 K HN -0.002 nan 8.250 nan 0.000 0.453 209 K N 1.060 121.318 120.400 -0.236 0.000 3.161 209 K HA -0.173 4.150 4.320 0.005 0.000 0.270 209 K C -1.074 175.460 176.600 -0.110 0.000 1.115 209 K CA 0.740 56.949 56.287 -0.129 0.000 0.789 209 K CB -0.997 31.500 32.500 -0.006 0.000 1.256 209 K HN 0.229 nan 8.250 nan 0.000 0.492 210 D N -1.797 118.343 120.400 -0.433 0.000 2.694 210 D HA 0.277 4.919 4.640 0.005 0.000 0.260 210 D C -1.191 174.849 176.300 -0.433 0.000 1.250 210 D CA -0.592 53.293 54.000 -0.192 0.000 0.763 210 D CB 0.546 41.333 40.800 -0.022 0.000 1.311 210 D HN 0.065 nan 8.370 nan 0.000 0.420 211 W N 1.483 122.752 121.300 -0.051 0.000 2.264 211 W HA 0.500 5.166 4.660 0.010 0.000 0.331 211 W C 0.396 176.787 176.519 -0.214 0.000 1.364 211 W CA 0.063 57.330 57.345 -0.130 0.000 1.253 211 W CB 0.598 29.987 29.460 -0.118 0.000 1.215 211 W HN 0.363 nan 8.180 nan 0.000 0.561 212 A N 4.229 127.008 122.820 -0.069 0.000 2.455 212 A HA 0.620 4.943 4.320 0.005 0.000 0.300 212 A C -1.647 175.905 177.584 -0.053 0.000 1.040 212 A CA -0.990 51.007 52.037 -0.066 0.000 0.697 212 A CB 0.436 19.401 19.000 -0.059 0.000 1.265 212 A HN 0.631 nan 8.150 nan 0.000 0.407 213 W N 2.499 123.882 121.300 0.139 0.000 2.170 213 W HA 0.430 5.091 4.660 0.001 0.000 0.336 213 W C 1.210 177.815 176.519 0.143 0.000 1.283 213 W CA -0.231 57.207 57.345 0.156 0.000 1.224 213 W CB 0.502 30.036 29.460 0.124 0.000 1.132 213 W HN 0.678 nan 8.180 nan 0.000 0.571 214 I N 1.449 122.269 120.570 0.416 0.000 3.094 214 I HA -0.091 4.081 4.170 0.005 0.000 0.291 214 I C 0.539 176.778 176.117 0.203 0.000 1.250 214 I CA -0.377 61.094 61.300 0.285 0.000 1.401 214 I CB 0.153 38.307 38.000 0.257 0.000 1.343 214 I HN 0.616 nan 8.210 nan 0.000 0.599 215 N N 3.583 122.368 118.700 0.143 0.000 2.707 215 N HA -0.276 4.467 4.740 0.005 0.000 0.253 215 N C -0.212 175.356 175.510 0.098 0.000 0.998 215 N CA 1.236 54.345 53.050 0.099 0.000 0.751 215 N CB -1.712 36.822 38.487 0.079 0.000 0.920 215 N HN 0.926 nan 8.380 nan 0.000 0.539 216 N N -2.881 115.884 118.700 0.108 0.000 2.693 216 N HA -0.173 4.569 4.740 0.005 0.000 0.249 216 N C 0.702 176.288 175.510 0.127 0.000 1.119 216 N CA 1.461 54.573 53.050 0.103 0.000 0.717 216 N CB -1.504 37.021 38.487 0.063 0.000 1.071 216 N HN 0.680 nan 8.380 nan 0.000 0.555 217 G N 1.323 110.227 108.800 0.173 0.000 2.305 217 G HA2 0.265 4.228 3.960 0.005 0.000 0.243 217 G HA3 0.265 4.228 3.960 0.005 0.000 0.243 217 G C -1.837 173.143 174.900 0.132 0.000 1.288 217 G CA -0.406 44.777 45.100 0.138 0.000 0.901 217 G HN 0.088 nan 8.290 nan 0.000 0.516 218 P HA 0.321 nan 4.420 nan 0.000 0.280 218 P C -0.493 176.783 177.300 -0.039 0.000 1.244 218 P CA -0.275 62.852 63.100 0.045 0.000 0.784 218 P CB 1.878 33.593 31.700 0.025 0.000 0.913 219 S N 1.784 117.492 115.700 0.013 0.000 2.564 219 S HA 0.421 4.894 4.470 0.005 0.000 0.274 219 S C 0.010 174.646 174.600 0.060 0.000 1.124 219 S CA -0.696 57.465 58.200 -0.064 0.000 0.869 219 S CB 1.156 64.192 63.200 -0.274 0.000 1.105 219 S HN 0.211 nan 8.310 nan 0.000 0.472 220 K N 2.126 122.550 120.400 0.040 0.000 2.455 220 K HA 0.261 4.583 4.320 0.005 0.000 0.206 220 K C -0.275 176.388 176.600 0.104 0.000 1.027 220 K CA -0.214 56.117 56.287 0.074 0.000 1.113 220 K CB 0.030 32.558 32.500 0.047 0.000 0.850 220 K HN 0.519 nan 8.250 nan 0.000 0.503 221 L N 2.205 123.517 121.223 0.148 0.000 2.407 221 L HA 0.176 4.519 4.340 0.005 0.000 0.282 221 L C -0.232 176.773 176.870 0.224 0.000 1.110 221 L CA -0.109 54.852 54.840 0.202 0.000 0.863 221 L CB 0.174 42.403 42.059 0.283 0.000 1.207 221 L HN 0.108 nan 8.230 nan 0.000 0.454 222 A N 6.196 129.111 122.820 0.160 0.000 2.409 222 A HA 0.505 4.828 4.320 0.005 0.000 0.267 222 A C -0.592 177.076 177.584 0.141 0.000 1.127 222 A CA -0.431 51.691 52.037 0.142 0.000 0.795 222 A CB -0.017 19.045 19.000 0.104 0.000 1.061 222 A HN 0.579 nan 8.150 nan 0.000 0.502 223 L N 2.619 123.929 121.223 0.144 0.000 2.317 223 L HA 0.327 4.670 4.340 0.005 0.000 0.281 223 L C 0.616 177.565 176.870 0.131 0.000 1.024 223 L CA -0.180 54.748 54.840 0.147 0.000 0.810 223 L CB 1.242 43.368 42.059 0.111 0.000 1.240 223 L HN 0.879 nan 8.230 nan 0.000 0.427 224 N N 0.966 119.723 118.700 0.096 0.000 2.439 224 N HA 0.010 4.753 4.740 0.005 0.000 0.243 224 N C 0.940 176.456 175.510 0.010 0.000 1.088 224 N CA 0.042 53.110 53.050 0.030 0.000 0.940 224 N CB 0.925 39.393 38.487 -0.032 0.000 1.180 224 N HN 0.746 nan 8.380 nan 0.000 0.505 225 T N 1.605 116.228 114.554 0.115 0.000 2.995 225 T HA -0.092 4.260 4.350 0.005 0.000 0.269 225 T C 1.818 176.585 174.700 0.113 0.000 1.091 225 T CA 0.605 62.838 62.100 0.221 0.000 1.128 225 T CB -0.071 69.015 68.868 0.362 0.000 0.891 225 T HN 0.478 nan 8.240 nan 0.000 0.492 226 M N 1.825 121.439 119.600 0.022 0.000 2.337 226 M HA -0.037 4.446 4.480 0.005 0.000 0.261 226 M C 2.218 178.433 176.300 -0.141 0.000 1.067 226 M CA 1.354 56.638 55.300 -0.027 0.000 1.074 226 M CB -0.347 32.237 32.600 -0.026 0.000 1.395 226 M HN 0.378 nan 8.290 nan 0.000 0.431 227 K N -0.462 119.728 120.400 -0.349 0.000 2.487 227 K HA -0.036 4.287 4.320 0.005 0.000 0.192 227 K C -0.889 175.307 176.600 -0.675 0.000 1.027 227 K CA 0.420 56.380 56.287 -0.545 0.000 1.054 227 K CB 0.066 32.200 32.500 -0.611 0.000 0.824 227 K HN 0.249 nan 8.250 nan 0.000 0.510 228 Y N 1.480 121.765 120.300 -0.026 0.000 2.464 228 Y HA 0.278 4.830 4.550 0.003 0.000 0.326 228 Y C -0.304 175.653 175.900 0.094 0.000 0.969 228 Y CA -1.763 56.340 58.100 0.006 0.000 1.270 228 Y CB 0.749 39.136 38.460 -0.121 0.000 1.103 228 Y HN -0.027 nan 8.280 nan 0.000 0.491 229 N N 4.334 123.124 118.700 0.151 0.000 2.406 229 N HA 0.042 4.784 4.740 0.005 0.000 0.265 229 N C 1.069 176.647 175.510 0.112 0.000 1.203 229 N CA 0.105 53.213 53.050 0.097 0.000 0.945 229 N CB 0.649 39.164 38.487 0.046 0.000 1.165 229 N HN 0.882 nan 8.380 nan 0.000 0.485 230 I N 1.453 122.038 120.570 0.026 0.000 2.756 230 I HA -0.102 4.071 4.170 0.005 0.000 0.262 230 I C 1.739 177.820 176.117 -0.060 0.000 1.225 230 I CA 0.815 62.068 61.300 -0.079 0.000 1.472 230 I CB 0.013 37.735 38.000 -0.463 0.000 1.094 230 I HN 0.273 nan 8.210 nan 0.000 0.454 231 R N 1.097 121.577 120.500 -0.033 0.000 2.189 231 R HA -0.065 4.277 4.340 0.005 0.000 0.218 231 R C 0.968 177.279 176.300 0.018 0.000 1.074 231 R CA 1.228 57.318 56.100 -0.016 0.000 0.991 231 R CB -0.159 30.132 30.300 -0.015 0.000 0.883 231 R HN 0.486 nan 8.270 nan 0.000 0.457 232 D N -0.876 119.552 120.400 0.046 0.000 2.350 232 D HA 0.144 4.787 4.640 0.005 0.000 0.213 232 D C 0.484 176.850 176.300 0.110 0.000 1.031 232 D CA 0.584 54.628 54.000 0.074 0.000 0.861 232 D CB 1.061 41.908 40.800 0.079 0.000 0.926 232 D HN 0.295 nan 8.370 nan 0.000 0.520 233 G N -0.921 107.947 108.800 0.113 0.000 2.322 233 G HA2 0.325 4.287 3.960 0.005 0.000 0.289 233 G HA3 0.325 4.287 3.960 0.005 0.000 0.289 233 G C 0.193 175.193 174.900 0.166 0.000 1.687 233 G CA -0.364 44.824 45.100 0.148 0.000 0.944 233 G HN 0.017 nan 8.290 nan 0.000 0.718 234 G N -1.018 107.816 108.800 0.055 0.000 3.324 234 G HA2 0.438 4.401 3.960 0.005 0.000 0.251 234 G HA3 0.438 4.401 3.960 0.005 0.000 0.251 234 G C 0.361 175.170 174.900 -0.152 0.000 1.072 234 G CA 0.499 45.525 45.100 -0.123 0.000 0.787 234 G HN 0.902 nan 8.290 nan 0.000 0.537 235 c N -0.065 118.591 118.600 0.093 0.000 2.614 235 c HA 0.762 5.334 4.570 0.005 0.000 0.320 235 c C -0.162 174.180 174.090 0.419 0.000 1.200 235 c CA -0.799 55.519 56.329 -0.020 0.000 1.700 235 c CB 1.528 43.684 42.510 -0.591 0.000 2.275 235 c HN 0.348 nan 8.230 nan 0.000 0.492 236 M N 3.142 122.990 119.600 0.414 0.000 2.363 236 M HA 0.753 5.235 4.480 0.005 0.000 0.343 236 M C -0.756 175.823 176.300 0.464 0.000 1.165 236 M CA -0.253 55.194 55.300 0.244 0.000 1.046 236 M CB 0.949 33.466 32.600 -0.137 0.000 1.648 236 M HN 0.622 nan 8.290 nan 0.000 0.452 237 L N 2.830 124.161 121.223 0.179 0.000 2.319 237 L HA 0.883 5.226 4.340 0.005 0.000 0.267 237 L C -1.416 175.467 176.870 0.022 0.000 1.011 237 L CA -1.049 53.822 54.840 0.051 0.000 0.818 237 L CB 1.279 43.068 42.059 -0.450 0.000 1.316 237 L HN 0.642 nan 8.230 nan 0.000 0.432 238 L N 1.791 123.070 121.223 0.094 0.000 2.296 238 L HA 0.818 5.160 4.340 0.005 0.000 0.286 238 L C 0.075 177.021 176.870 0.127 0.000 1.023 238 L CA 0.335 55.246 54.840 0.118 0.000 0.812 238 L CB 1.150 43.315 42.059 0.175 0.000 1.223 238 L HN 1.039 nan 8.230 nan 0.000 0.421 239 S N 3.338 119.068 115.700 0.051 0.000 2.759 239 S HA 0.527 5.000 4.470 0.005 0.000 0.310 239 S C 0.734 175.362 174.600 0.047 0.000 1.123 239 S CA -0.737 57.496 58.200 0.055 0.000 0.959 239 S CB 1.248 64.429 63.200 -0.031 0.000 1.172 239 S HN 0.642 nan 8.310 nan 0.000 0.539 240 K N 0.062 120.482 120.400 0.033 0.000 2.280 240 K HA -0.056 4.267 4.320 0.005 0.000 0.202 240 K C 1.471 178.059 176.600 -0.021 0.000 1.047 240 K CA 1.709 57.991 56.287 -0.008 0.000 0.942 240 K CB -0.544 31.944 32.500 -0.020 0.000 0.739 240 K HN 0.679 nan 8.250 nan 0.000 0.457 241 T N 0.372 114.918 114.554 -0.013 0.000 3.031 241 T HA 0.015 4.368 4.350 0.005 0.000 0.254 241 T C 0.576 175.273 174.700 -0.006 0.000 1.060 241 T CA 0.255 62.346 62.100 -0.015 0.000 1.135 241 T CB 0.085 68.943 68.868 -0.017 0.000 0.896 241 T HN 0.326 nan 8.240 nan 0.000 0.472 242 R N -0.603 119.899 120.500 0.003 0.000 3.033 242 R HA 0.312 4.654 4.340 0.005 0.000 0.284 242 R C -2.313 174.002 176.300 0.025 0.000 0.997 242 R CA -0.950 55.161 56.100 0.019 0.000 0.851 242 R CB 0.020 30.330 30.300 0.018 0.000 1.297 242 R HN -0.066 nan 8.270 nan 0.000 0.518 243 L N 1.620 122.871 121.223 0.048 0.000 2.380 243 L HA 0.424 4.767 4.340 0.005 0.000 0.273 243 L C -0.218 176.688 176.870 0.060 0.000 1.138 243 L CA 0.776 55.630 54.840 0.023 0.000 0.832 243 L CB 0.608 42.669 42.059 0.003 0.000 1.124 243 L HN 0.656 nan 8.230 nan 0.000 0.454 244 D N 1.167 121.553 120.400 -0.024 0.000 2.661 244 D HA 0.327 4.970 4.640 0.005 0.000 0.228 244 D C -0.944 175.311 176.300 -0.077 0.000 1.183 244 D CA -0.521 53.492 54.000 0.021 0.000 0.844 244 D CB 1.538 42.336 40.800 -0.003 0.000 1.555 244 D HN 0.520 nan 8.370 nan 0.000 0.453 245 N N 1.710 120.410 118.700 -0.000 0.000 2.495 245 N HA 0.521 5.263 4.740 0.005 0.000 0.280 245 N C -0.902 174.703 175.510 0.158 0.000 1.168 245 N CA -0.312 52.782 53.050 0.073 0.000 0.978 245 N CB 2.001 40.601 38.487 0.188 0.000 1.191 245 N HN 0.392 nan 8.380 nan 0.000 0.497 246 D N -0.694 119.871 120.400 0.275 0.000 2.683 246 D HA 0.135 4.777 4.640 0.005 0.000 0.246 246 D C -1.209 175.344 176.300 0.421 0.000 1.238 246 D CA -0.573 53.602 54.000 0.292 0.000 0.759 246 D CB 1.570 42.486 40.800 0.193 0.000 1.349 246 D HN 0.491 nan 8.370 nan 0.000 0.426 247 N N 1.123 120.031 118.700 0.347 0.000 2.236 247 N HA -0.093 4.650 4.740 0.005 0.000 0.274 247 N C 1.227 176.996 175.510 0.431 0.000 1.339 247 N CA 0.296 53.523 53.050 0.295 0.000 0.845 247 N CB 0.223 38.854 38.487 0.239 0.000 1.091 247 N HN 0.368 nan 8.380 nan 0.000 0.489 248 c N 2.217 120.930 118.600 0.187 0.000 2.409 248 c HA -0.110 4.463 4.570 0.005 0.000 0.288 248 c C 1.977 176.133 174.090 0.109 0.000 1.395 248 c CA 0.392 56.711 56.329 -0.016 0.000 1.792 248 c CB -1.042 41.334 42.510 -0.223 0.000 1.847 248 c HN 0.766 nan 8.230 nan 0.000 0.534 249 D N 0.240 120.752 120.400 0.186 0.000 2.348 249 D HA -0.010 4.633 4.640 0.005 0.000 0.211 249 D C 0.900 177.342 176.300 0.236 0.000 0.998 249 D CA 0.421 54.520 54.000 0.165 0.000 0.873 249 D CB 0.080 40.941 40.800 0.102 0.000 0.925 249 D HN 0.367 nan 8.370 nan 0.000 0.524 250 K N 0.270 120.896 120.400 0.377 0.000 2.319 250 K HA 0.169 4.491 4.320 0.005 0.000 0.265 250 K C -0.169 176.558 176.600 0.211 0.000 1.000 250 K CA -0.026 56.365 56.287 0.173 0.000 0.943 250 K CB 1.073 33.569 32.500 -0.008 0.000 0.950 250 K HN -0.073 nan 8.250 nan 0.000 0.485 251 S N 2.342 117.951 115.700 -0.152 0.000 2.411 251 S HA 0.369 4.842 4.470 0.005 0.000 0.294 251 S C -0.551 173.689 174.600 -0.600 0.000 1.115 251 S CA -0.519 57.608 58.200 -0.123 0.000 1.071 251 S CB -0.224 62.932 63.200 -0.074 0.000 0.967 251 S HN 0.298 nan 8.310 nan 0.000 0.488 252 F N 1.419 121.342 119.950 -0.045 0.000 2.618 252 F HA 0.526 5.057 4.527 0.007 0.000 0.332 252 F C 0.387 176.143 175.800 -0.073 0.000 1.061 252 F CA -1.511 56.295 58.000 -0.323 0.000 0.974 252 F CB 0.626 39.085 39.000 -0.902 0.000 1.310 252 F HN 0.234 nan 8.300 nan 0.000 0.491 253 I N 1.884 122.510 120.570 0.092 0.000 2.668 253 I HA -0.039 4.133 4.170 0.005 0.000 0.285 253 I C -0.111 176.219 176.117 0.356 0.000 1.168 253 I CA -0.397 61.014 61.300 0.185 0.000 1.424 253 I CB -0.272 37.819 38.000 0.151 0.000 1.377 253 I HN 0.495 nan 8.210 nan 0.000 0.560 254 c N 7.451 126.242 118.600 0.317 0.000 2.629 254 c HA 0.298 4.870 4.570 0.005 0.000 0.410 254 c C 0.686 174.938 174.090 0.270 0.000 1.339 254 c CA -0.833 55.667 56.329 0.285 0.000 1.810 254 c CB 0.017 42.606 42.510 0.132 0.000 2.549 254 c HN 0.517 nan 8.230 nan 0.000 0.589 255 I N 3.710 124.412 120.570 0.220 0.000 2.355 255 I HA 0.337 4.509 4.170 0.005 0.000 0.288 255 I C -0.430 175.701 176.117 0.023 0.000 0.999 255 I CA -0.320 60.965 61.300 -0.024 0.000 1.163 255 I CB 0.678 38.608 38.000 -0.116 0.000 1.316 255 I HN 0.782 nan 8.210 nan 0.000 0.454 256 c N 6.491 125.098 118.600 0.011 0.000 2.295 256 c HA 0.772 5.345 4.570 0.005 0.000 0.331 256 c C 0.890 175.012 174.090 0.053 0.000 1.280 256 c CA -0.528 55.846 56.329 0.074 0.000 1.746 256 c CB 0.393 43.001 42.510 0.164 0.000 2.328 256 c HN 0.907 nan 8.230 nan 0.000 0.521 257 G N 1.929 110.739 108.800 0.015 0.000 2.461 257 G HA2 0.695 4.657 3.960 0.005 0.000 0.329 257 G HA3 0.695 4.657 3.960 0.005 0.000 0.329 257 G C -1.264 173.600 174.900 -0.060 0.000 1.170 257 G CA -0.412 44.637 45.100 -0.085 0.000 0.935 257 G HN 0.737 nan 8.290 nan 0.000 0.492 258 K N 0.623 120.963 120.400 -0.100 0.000 2.651 258 K HA 0.189 4.512 4.320 0.005 0.000 0.259 258 K C -0.160 176.351 176.600 -0.149 0.000 1.017 258 K CA -0.623 55.605 56.287 -0.097 0.000 0.897 258 K CB 1.493 33.949 32.500 -0.073 0.000 1.262 258 K HN 0.600 nan 8.250 nan 0.000 0.460 259 R N 2.972 123.368 120.500 -0.174 0.000 2.734 259 R HA 0.084 4.427 4.340 0.005 0.000 0.266 259 R C 1.221 177.391 176.300 -0.217 0.000 1.044 259 R CA -0.010 55.978 56.100 -0.187 0.000 1.128 259 R CB 0.446 30.640 30.300 -0.176 0.000 1.010 259 R HN 0.543 nan 8.270 nan 0.000 0.461 260 L N 1.134 122.246 121.223 -0.185 0.000 2.291 260 L HA -0.114 4.229 4.340 0.005 0.000 0.214 260 L C 0.953 177.624 176.870 -0.332 0.000 1.120 260 L CA 0.885 55.618 54.840 -0.179 0.000 0.799 260 L CB -0.292 41.722 42.059 -0.074 0.000 0.925 260 L HN 0.693 nan 8.230 nan 0.000 0.446 261 D N -0.656 119.514 120.400 -0.382 0.000 2.706 261 D HA 0.008 4.651 4.640 0.005 0.000 0.236 261 D C 0.344 176.124 176.300 -0.868 0.000 1.231 261 D CA -0.100 53.567 54.000 -0.555 0.000 0.828 261 D CB 0.003 40.730 40.800 -0.121 0.000 1.015 261 D HN -0.012 nan 8.370 nan 0.000 0.484 262 K N 1.044 120.853 120.400 -0.987 0.000 2.394 262 K HA 0.409 4.732 4.320 0.005 0.000 0.260 262 K C -1.634 174.549 176.600 -0.696 0.000 0.967 262 K CA -0.572 55.349 56.287 -0.611 0.000 0.855 262 K CB 0.660 32.969 32.500 -0.318 0.000 1.101 262 K HN -0.023 nan 8.250 nan 0.000 0.433 263 F N 3.241 123.175 119.950 -0.027 0.000 2.588 263 F HA 0.398 4.929 4.527 0.005 0.000 0.310 263 F C -1.531 174.241 175.800 -0.047 0.000 1.082 263 F CA -1.911 56.067 58.000 -0.038 0.000 0.929 263 F CB 1.315 40.304 39.000 -0.019 0.000 1.254 263 F HN 0.474 nan 8.300 nan 0.000 0.455 264 P HA 0.152 nan 4.420 nan 0.000 0.269 264 P C -1.183 176.129 177.300 0.020 0.000 1.211 264 P CA 0.243 63.313 63.100 -0.050 0.000 0.781 264 P CB 0.524 32.190 31.700 -0.056 0.000 0.877 265 H N 0.000 119.087 119.070 0.028 0.000 2.539 265 H HA 0.000 4.559 4.556 0.004 0.000 0.296 265 H CA 0.000 56.061 56.048 0.021 0.000 1.023 265 H CB 0.000 29.776 29.762 0.023 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496