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 2ft1_1_F DATA FIRST_RESID 126 DATA SEQUENCE MPGLRRLTIR DLLAQGRTSS NALEYVREEV FTNNADVVAE KALKPESDIT DATA SEQUENCE FSKQTANVKT IAHWVQASRQ VMDDAPMLQS YINNRLMYGL ALKEEGQLLN DATA SEQUENCE GDGTGDNLEG LNKVATAYDT SLNATGDTRA DIIAHAIYQV TESEFSASGI DATA SEQUENCE VLNPRDWHNI ALLKDNEGRY IFGGPQAFTS NIMWGLPVVP TKAQAAGTFT DATA SEQUENCE VGGFDMASQV WDRMDATVEV SREDRDNFVK NMLTILCEER LALAHYRPTA DATA SEQUENCE IIKGTFSS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 126 M C 0.000 176.291 176.300 -0.015 0.000 1.140 126 M CA 0.000 55.343 55.300 0.071 0.000 0.988 126 M CB 0.000 32.637 32.600 0.061 0.000 1.302 127 P HA 0.570 nan 4.420 nan 0.000 0.275 127 P C -0.026 177.207 177.300 -0.111 0.000 1.228 127 P CA -0.099 62.911 63.100 -0.151 0.000 0.786 127 P CB 0.813 32.311 31.700 -0.335 0.000 0.927 128 G N 0.935 109.698 108.800 -0.062 0.000 2.425 128 G HA2 0.515 4.475 3.960 0.000 0.000 0.302 128 G HA3 0.515 4.475 3.960 0.000 0.000 0.302 128 G C -0.828 174.086 174.900 0.023 0.000 1.159 128 G CA -0.643 44.448 45.100 -0.015 0.000 0.865 128 G HN 0.473 nan 8.290 nan 0.000 0.515 129 L N 0.474 121.734 121.223 0.061 0.000 2.399 129 L HA 0.512 4.852 4.340 0.000 0.000 0.265 129 L C 1.410 178.313 176.870 0.056 0.000 1.089 129 L CA -1.053 53.848 54.840 0.102 0.000 0.802 129 L CB 1.409 43.533 42.059 0.108 0.000 1.180 129 L HN 0.818 nan 8.230 nan 0.000 0.454 130 R N 1.513 122.048 120.500 0.058 0.000 2.828 130 R HA 0.310 4.650 4.340 0.000 0.000 0.270 130 R C -0.276 176.037 176.300 0.022 0.000 1.244 130 R CA -0.639 55.483 56.100 0.037 0.000 1.143 130 R CB 0.179 30.502 30.300 0.039 0.000 1.128 130 R HN 0.442 nan 8.270 nan 0.000 0.587 131 R N 0.600 121.113 120.500 0.021 0.000 2.491 131 R HA 0.111 4.451 4.340 0.000 0.000 0.283 131 R C -0.049 176.246 176.300 -0.007 0.000 1.072 131 R CA -0.265 55.843 56.100 0.013 0.000 1.048 131 R CB 0.263 30.581 30.300 0.030 0.000 0.983 131 R HN 0.426 nan 8.270 nan 0.000 0.450 132 L N 2.697 123.912 121.223 -0.013 0.000 2.781 132 L HA -0.214 4.126 4.340 0.000 0.000 0.308 132 L C 1.294 178.133 176.870 -0.052 0.000 1.240 132 L CA 0.803 55.625 54.840 -0.030 0.000 0.873 132 L CB -0.388 41.655 42.059 -0.027 0.000 1.144 132 L HN 0.830 nan 8.230 nan 0.000 0.505 133 T N -0.669 113.844 114.554 -0.069 0.000 2.797 133 T HA 0.420 4.770 4.350 0.000 0.000 0.267 133 T C 1.577 176.203 174.700 -0.124 0.000 0.986 133 T CA -0.919 61.121 62.100 -0.100 0.000 0.999 133 T CB 0.852 69.659 68.868 -0.101 0.000 1.508 133 T HN 0.294 nan 8.240 nan 0.000 0.595 134 I N 0.573 121.047 120.570 -0.160 0.000 2.972 134 I HA -0.372 3.798 4.170 0.000 0.000 0.209 134 I C 2.715 178.734 176.117 -0.163 0.000 0.859 134 I CA 2.576 63.757 61.300 -0.199 0.000 1.161 134 I CB -1.566 36.325 38.000 -0.182 0.000 0.895 134 I HN 0.772 nan 8.210 nan 0.000 0.355 135 R N 1.087 121.510 120.500 -0.128 0.000 2.140 135 R HA -0.237 4.103 4.340 0.000 0.000 0.250 135 R C 1.816 178.054 176.300 -0.102 0.000 1.150 135 R CA 2.549 58.582 56.100 -0.111 0.000 0.966 135 R CB -0.501 29.742 30.300 -0.094 0.000 0.869 135 R HN 0.544 nan 8.270 nan 0.000 0.445 136 D N -0.450 119.895 120.400 -0.092 0.000 2.144 136 D HA -0.101 4.539 4.640 0.000 0.000 0.200 136 D C 1.722 177.982 176.300 -0.067 0.000 0.978 136 D CA 1.278 55.235 54.000 -0.072 0.000 0.833 136 D CB 0.007 40.771 40.800 -0.059 0.000 0.961 136 D HN 0.226 nan 8.370 nan 0.000 0.470 137 L N 0.204 121.374 121.223 -0.090 0.000 2.141 137 L HA -0.012 4.328 4.340 0.000 0.000 0.209 137 L C 0.738 177.599 176.870 -0.014 0.000 1.094 137 L CA 0.478 55.279 54.840 -0.064 0.000 0.763 137 L CB -0.204 41.745 42.059 -0.182 0.000 0.908 137 L HN 0.060 nan 8.230 nan 0.000 0.437 138 L N -0.646 120.540 121.223 -0.062 0.000 2.416 138 L HA 0.418 4.758 4.340 0.000 0.000 0.262 138 L C 0.479 177.288 176.870 -0.102 0.000 1.093 138 L CA -0.736 54.068 54.840 -0.060 0.000 0.801 138 L CB 0.907 42.908 42.059 -0.096 0.000 1.191 138 L HN -0.086 nan 8.230 nan 0.000 0.459 139 A N 1.753 124.490 122.820 -0.137 0.000 2.450 139 A HA 0.353 4.673 4.320 0.000 0.000 0.255 139 A C -0.362 177.050 177.584 -0.286 0.000 1.096 139 A CA -0.199 51.731 52.037 -0.180 0.000 0.778 139 A CB 0.123 19.020 19.000 -0.172 0.000 1.031 139 A HN 0.739 nan 8.150 nan 0.000 0.494 140 Q N 0.621 120.259 119.800 -0.271 0.000 2.312 140 Q HA 0.630 4.970 4.340 0.000 0.000 0.263 140 Q C -0.062 175.686 176.000 -0.419 0.000 0.995 140 Q CA -0.426 55.183 55.803 -0.323 0.000 0.853 140 Q CB 2.390 31.012 28.738 -0.192 0.000 1.300 140 Q HN 0.931 nan 8.270 nan 0.000 0.448 141 G N 1.669 110.122 108.800 -0.579 0.000 2.755 141 G HA2 0.404 4.364 3.960 0.000 0.000 0.297 141 G HA3 0.404 4.364 3.960 0.000 0.000 0.297 141 G C -1.185 173.596 174.900 -0.199 0.000 1.441 141 G CA -0.755 44.002 45.100 -0.572 0.000 0.964 141 G HN 0.376 nan 8.290 nan 0.000 0.540 142 R N 0.238 120.784 120.500 0.076 0.000 2.500 142 R HA 0.784 5.124 4.340 0.000 0.000 0.277 142 R C -0.114 176.415 176.300 0.382 0.000 1.026 142 R CA -0.541 55.684 56.100 0.210 0.000 1.058 142 R CB 1.971 32.336 30.300 0.108 0.000 1.078 142 R HN 0.513 nan 8.270 nan 0.000 0.509 143 T N -1.242 113.485 114.554 0.288 0.000 2.716 143 T HA 0.362 4.712 4.350 0.000 0.000 0.286 143 T C -0.813 173.942 174.700 0.093 0.000 1.052 143 T CA -0.493 61.717 62.100 0.184 0.000 1.024 143 T CB 1.271 70.210 68.868 0.118 0.000 1.349 143 T HN 0.597 nan 8.240 nan 0.000 0.525 144 S N 0.405 116.130 115.700 0.041 0.000 2.745 144 S HA 0.491 4.961 4.470 0.000 0.000 0.232 144 S C -0.455 174.145 174.600 -0.000 0.000 0.804 144 S CA -0.458 57.757 58.200 0.025 0.000 1.071 144 S CB -0.129 63.086 63.200 0.026 0.000 1.480 144 S HN 0.689 nan 8.310 nan 0.000 0.467 145 S N 0.485 116.177 115.700 -0.014 0.000 2.638 145 S HA 0.559 5.029 4.470 0.000 0.000 0.274 145 S C 0.582 175.161 174.600 -0.034 0.000 1.157 145 S CA -0.426 57.754 58.200 -0.033 0.000 0.826 145 S CB 1.615 64.780 63.200 -0.059 0.000 1.139 145 S HN 0.269 nan 8.310 nan 0.000 0.474 146 N N 0.994 119.672 118.700 -0.037 0.000 2.166 146 N HA 0.177 4.917 4.740 0.000 0.000 0.186 146 N C 0.077 175.559 175.510 -0.046 0.000 1.019 146 N CA 1.660 54.690 53.050 -0.034 0.000 0.856 146 N CB -0.025 38.443 38.487 -0.032 0.000 0.993 146 N HN 0.796 nan 8.380 nan 0.000 0.426 147 A N -1.350 121.426 122.820 -0.074 0.000 2.536 147 A HA 0.578 4.898 4.320 0.000 0.000 0.293 147 A C -1.886 175.603 177.584 -0.158 0.000 1.119 147 A CA -0.759 51.219 52.037 -0.100 0.000 0.654 147 A CB 0.572 19.521 19.000 -0.086 0.000 1.291 147 A HN 0.052 nan 8.150 nan 0.000 0.439 148 L N 0.437 121.541 121.223 -0.199 0.000 2.362 148 L HA 0.622 4.962 4.340 0.000 0.000 0.271 148 L C -0.628 176.081 176.870 -0.269 0.000 1.002 148 L CA -0.391 54.288 54.840 -0.269 0.000 0.818 148 L CB 2.087 43.912 42.059 -0.391 0.000 1.298 148 L HN 0.808 nan 8.230 nan 0.000 0.420 149 E N 2.611 122.668 120.200 -0.238 0.000 2.218 149 E HA 0.460 4.810 4.350 0.000 0.000 0.263 149 E C -1.737 174.775 176.600 -0.147 0.000 0.879 149 E CA -0.628 55.623 56.400 -0.247 0.000 0.762 149 E CB 2.330 31.939 29.700 -0.153 0.000 1.166 149 E HN 0.391 nan 8.360 nan 0.000 0.415 150 Y N -0.887 119.381 120.300 -0.054 0.000 2.665 150 Y HA 0.750 5.300 4.550 0.000 0.000 0.336 150 Y C -0.963 174.921 175.900 -0.025 0.000 1.085 150 Y CA -1.650 56.412 58.100 -0.064 0.000 1.096 150 Y CB 0.505 38.894 38.460 -0.117 0.000 1.301 150 Y HN 0.103 nan 8.280 nan 0.000 0.493 151 V N 2.335 122.434 119.914 0.307 0.000 2.444 151 V HA 0.663 4.783 4.120 0.000 0.000 0.294 151 V C -0.516 175.689 176.094 0.184 0.000 1.022 151 V CA -0.979 61.469 62.300 0.246 0.000 0.850 151 V CB 1.046 32.985 31.823 0.194 0.000 0.992 151 V HN 0.909 nan 8.190 nan 0.000 0.426 152 R N 2.129 122.730 120.500 0.168 0.000 2.711 152 R HA 0.710 5.050 4.340 0.000 0.000 0.284 152 R C -0.374 175.875 176.300 -0.085 0.000 0.968 152 R CA -0.749 55.363 56.100 0.021 0.000 0.924 152 R CB 2.202 32.511 30.300 0.016 0.000 1.162 152 R HN 0.702 nan 8.270 nan 0.000 0.465 153 E N 1.438 121.496 120.200 -0.237 0.000 2.360 153 E HA -0.022 4.328 4.350 0.000 0.000 0.269 153 E C -0.268 176.177 176.600 -0.259 0.000 1.022 153 E CA -0.236 55.859 56.400 -0.509 0.000 0.887 153 E CB 0.893 30.319 29.700 -0.457 0.000 0.990 153 E HN 0.635 nan 8.360 nan 0.000 0.426 154 E N 2.659 122.706 120.200 -0.256 0.000 2.098 154 E HA 0.105 4.455 4.350 0.000 0.000 0.196 154 E C -0.239 176.329 176.600 -0.054 0.000 0.955 154 E CA 0.443 56.785 56.400 -0.096 0.000 0.936 154 E CB 0.373 30.047 29.700 -0.043 0.000 1.054 154 E HN 0.350 nan 8.360 nan 0.000 0.482 155 V N 2.922 122.815 119.914 -0.037 0.000 2.350 155 V HA 0.177 4.297 4.120 0.000 0.000 0.285 155 V C -0.733 175.418 176.094 0.094 0.000 1.014 155 V CA -0.618 61.700 62.300 0.030 0.000 0.831 155 V CB 1.267 33.112 31.823 0.037 0.000 1.000 155 V HN 0.157 nan 8.190 nan 0.000 0.433 156 F N 4.788 124.701 119.950 -0.062 0.000 2.351 156 F HA 0.402 4.929 4.527 0.000 0.000 0.362 156 F C 0.924 176.711 175.800 -0.022 0.000 1.131 156 F CA -1.139 56.834 58.000 -0.045 0.000 1.187 156 F CB 0.540 39.509 39.000 -0.052 0.000 1.434 156 F HN 0.505 nan 8.300 nan 0.000 0.553 157 T N 4.076 118.864 114.554 0.389 0.000 3.842 157 T HA -0.017 4.333 4.350 0.000 0.000 0.267 157 T C 0.295 175.118 174.700 0.204 0.000 1.173 157 T CA -0.251 61.965 62.100 0.194 0.000 1.142 157 T CB -1.089 67.857 68.868 0.130 0.000 1.191 157 T HN 0.504 nan 8.240 nan 0.000 0.895 158 N N 2.778 121.456 118.700 -0.037 0.000 2.405 158 N HA 0.056 4.796 4.740 0.000 0.000 0.260 158 N C 0.490 175.951 175.510 -0.081 0.000 1.152 158 N CA -0.174 52.757 53.050 -0.200 0.000 0.948 158 N CB 0.275 38.312 38.487 -0.750 0.000 1.111 158 N HN 0.185 nan 8.380 nan 0.000 0.485 159 N N 1.966 120.670 118.700 0.008 0.000 2.234 159 N HA 0.128 4.868 4.740 0.000 0.000 0.227 159 N C -0.580 174.931 175.510 0.002 0.000 1.151 159 N CA -0.200 52.852 53.050 0.002 0.000 0.865 159 N CB 0.545 39.047 38.487 0.025 0.000 1.066 159 N HN 0.597 nan 8.380 nan 0.000 0.515 160 A N 0.956 123.774 122.820 -0.003 0.000 2.567 160 A HA 0.197 4.517 4.320 0.000 0.000 0.240 160 A C 0.137 177.714 177.584 -0.012 0.000 1.053 160 A CA 0.653 52.692 52.037 0.002 0.000 0.755 160 A CB 0.078 19.077 19.000 -0.001 0.000 0.978 160 A HN 0.333 nan 8.150 nan 0.000 0.507 161 D N 0.392 120.790 120.400 -0.003 0.000 2.692 161 D HA 0.384 5.024 4.640 0.000 0.000 0.290 161 D C -0.931 175.368 176.300 -0.003 0.000 1.281 161 D CA -0.448 53.547 54.000 -0.007 0.000 0.804 161 D CB 1.253 42.049 40.800 -0.007 0.000 1.331 161 D HN 0.423 nan 8.370 nan 0.000 0.432 162 V N 0.928 120.840 119.914 -0.005 0.000 2.655 162 V HA 0.347 4.467 4.120 0.000 0.000 0.300 162 V C 0.053 176.146 176.094 -0.000 0.000 1.044 162 V CA -0.149 62.150 62.300 -0.002 0.000 1.095 162 V CB 0.933 32.754 31.823 -0.004 0.000 0.952 162 V HN 0.377 nan 8.190 nan 0.000 0.485 163 V N 4.008 123.923 119.914 0.002 0.000 2.540 163 V HA 0.691 4.811 4.120 0.000 0.000 0.302 163 V C 0.483 176.578 176.094 0.002 0.000 1.035 163 V CA -0.646 61.656 62.300 0.003 0.000 0.873 163 V CB 1.588 33.414 31.823 0.005 0.000 0.992 163 V HN 1.067 nan 8.190 nan 0.000 0.428 164 A N 3.258 126.079 122.820 0.002 0.000 2.406 164 A HA 0.381 4.701 4.320 0.000 0.000 0.243 164 A C 0.345 177.930 177.584 0.002 0.000 1.082 164 A CA -0.115 51.922 52.037 0.001 0.000 0.786 164 A CB 0.173 19.174 19.000 0.001 0.000 1.029 164 A HN 0.917 nan 8.150 nan 0.000 0.495 165 E N 0.735 120.936 120.200 0.002 0.000 2.415 165 E HA 0.120 4.470 4.350 0.000 0.000 0.262 165 E C 0.283 176.885 176.600 0.002 0.000 1.038 165 E CA 0.438 56.839 56.400 0.002 0.000 0.921 165 E CB 0.215 29.916 29.700 0.002 0.000 0.950 165 E HN 0.662 nan 8.360 nan 0.000 0.438 166 K N -0.365 120.037 120.400 0.003 0.000 3.003 166 K HA -0.260 4.060 4.320 0.000 0.000 0.257 166 K C -0.958 175.643 176.600 0.003 0.000 0.958 166 K CA 1.012 57.301 56.287 0.003 0.000 0.707 166 K CB -2.208 30.294 32.500 0.002 0.000 1.279 166 K HN 0.337 nan 8.250 nan 0.000 0.479 167 A N 0.292 123.114 122.820 0.004 0.000 2.386 167 A HA 0.708 5.028 4.320 0.000 0.000 0.308 167 A C -0.506 177.081 177.584 0.005 0.000 1.128 167 A CA -0.968 51.071 52.037 0.004 0.000 0.789 167 A CB 1.136 20.139 19.000 0.004 0.000 1.325 167 A HN 0.382 nan 8.150 nan 0.000 0.437 168 L N 0.719 121.946 121.223 0.006 0.000 2.416 168 L HA 0.295 4.635 4.340 0.000 0.000 0.272 168 L C 0.263 177.138 176.870 0.009 0.000 1.161 168 L CA 0.543 55.387 54.840 0.007 0.000 0.845 168 L CB 0.081 42.144 42.059 0.007 0.000 1.119 168 L HN 0.660 nan 8.230 nan 0.000 0.464 169 K N 5.061 125.467 120.400 0.011 0.000 2.126 169 K HA 0.430 4.750 4.320 0.000 0.000 0.257 169 K C -2.178 174.432 176.600 0.016 0.000 1.007 169 K CA -1.540 54.755 56.287 0.013 0.000 0.928 169 K CB 0.044 32.553 32.500 0.015 0.000 1.013 169 K HN 0.508 nan 8.250 nan 0.000 0.473 170 P HA 0.019 nan 4.420 nan 0.000 0.271 170 P C -1.181 176.138 177.300 0.032 0.000 1.218 170 P CA -0.198 62.916 63.100 0.023 0.000 0.780 170 P CB 0.549 32.262 31.700 0.021 0.000 0.901 171 E N 1.758 121.979 120.200 0.035 0.000 2.113 171 E HA 0.337 4.687 4.350 0.000 0.000 0.273 171 E C -0.796 175.842 176.600 0.063 0.000 0.924 171 E CA -0.396 56.031 56.400 0.043 0.000 0.764 171 E CB 0.624 30.344 29.700 0.034 0.000 1.104 171 E HN 0.316 nan 8.360 nan 0.000 0.406 172 S N 3.200 118.953 115.700 0.088 0.000 2.730 172 S HA 0.441 4.911 4.470 0.000 0.000 0.284 172 S C -0.698 173.973 174.600 0.119 0.000 1.153 172 S CA -0.711 57.575 58.200 0.144 0.000 0.995 172 S CB 1.289 64.635 63.200 0.244 0.000 1.058 172 S HN 0.626 nan 8.310 nan 0.000 0.552 173 D N -0.195 120.296 120.400 0.151 0.000 2.622 173 D HA 0.519 5.159 4.640 0.000 0.000 0.255 173 D C -1.493 174.838 176.300 0.053 0.000 1.246 173 D CA -0.339 53.709 54.000 0.080 0.000 0.795 173 D CB 1.560 42.405 40.800 0.075 0.000 1.369 173 D HN 0.399 nan 8.370 nan 0.000 0.425 174 I N 0.359 120.934 120.570 0.009 0.000 2.828 174 I HA 0.403 4.573 4.170 0.000 0.000 0.302 174 I C -0.397 175.777 176.117 0.095 0.000 1.101 174 I CA -0.601 60.683 61.300 -0.027 0.000 1.031 174 I CB 2.565 40.517 38.000 -0.079 0.000 1.231 174 I HN 0.101 nan 8.210 nan 0.000 0.427 175 T N 3.794 118.360 114.554 0.019 0.000 2.861 175 T HA 0.656 5.006 4.350 0.000 0.000 0.287 175 T C -0.903 173.791 174.700 -0.011 0.000 1.003 175 T CA -0.405 61.752 62.100 0.096 0.000 0.977 175 T CB 1.246 70.141 68.868 0.045 0.000 0.996 175 T HN 0.137 nan 8.240 nan 0.000 0.448 176 F N 1.413 121.362 119.950 -0.003 0.000 2.575 176 F HA 0.787 5.314 4.527 0.000 0.000 0.330 176 F C 0.597 176.407 175.800 0.016 0.000 1.056 176 F CA -0.787 57.216 58.000 0.005 0.000 0.964 176 F CB 2.099 41.095 39.000 -0.006 0.000 1.258 176 F HN 0.609 nan 8.300 nan 0.000 0.484 177 S N 0.352 116.177 115.700 0.208 0.000 2.533 177 S HA 0.453 4.923 4.470 0.000 0.000 0.271 177 S C -1.430 173.249 174.600 0.132 0.000 1.143 177 S CA -1.143 57.136 58.200 0.132 0.000 0.891 177 S CB 1.868 65.121 63.200 0.088 0.000 1.105 177 S HN 0.650 nan 8.310 nan 0.000 0.468 178 K N 1.919 122.366 120.400 0.079 0.000 2.299 178 K HA 0.255 4.576 4.320 0.000 0.000 0.268 178 K C -0.666 175.920 176.600 -0.024 0.000 1.075 178 K CA -0.425 55.885 56.287 0.038 0.000 0.936 178 K CB 0.434 32.938 32.500 0.006 0.000 1.228 178 K HN 0.572 nan 8.250 nan 0.000 0.454 179 Q N 2.138 121.899 119.800 -0.065 0.000 2.256 179 Q HA 0.214 4.554 4.340 0.000 0.000 0.254 179 Q C -0.551 175.175 176.000 -0.457 0.000 0.916 179 Q CA -0.108 55.586 55.803 -0.182 0.000 0.932 179 Q CB 1.867 30.601 28.738 -0.007 0.000 1.207 179 Q HN 0.503 nan 8.270 nan 0.000 0.426 180 T N 1.073 115.461 114.554 -0.276 0.000 2.823 180 T HA 0.665 5.015 4.350 0.000 0.000 0.279 180 T C -0.659 173.927 174.700 -0.191 0.000 0.998 180 T CA -0.650 61.292 62.100 -0.264 0.000 0.994 180 T CB 1.424 70.201 68.868 -0.152 0.000 0.960 180 T HN 0.551 nan 8.240 nan 0.000 0.448 181 A N 3.928 126.634 122.820 -0.190 0.000 2.285 181 A HA 0.580 4.900 4.320 0.000 0.000 0.310 181 A C 0.182 177.725 177.584 -0.067 0.000 1.266 181 A CA -0.874 51.115 52.037 -0.080 0.000 0.832 181 A CB 0.343 19.329 19.000 -0.024 0.000 1.163 181 A HN 0.743 nan 8.150 nan 0.000 0.499 182 N N 0.646 119.324 118.700 -0.036 0.000 2.467 182 N HA 0.292 5.032 4.740 0.000 0.000 0.262 182 N C -0.437 175.068 175.510 -0.009 0.000 1.234 182 N CA -0.014 53.018 53.050 -0.029 0.000 0.952 182 N CB 1.524 39.999 38.487 -0.019 0.000 1.158 182 N HN 0.331 nan 8.380 nan 0.000 0.463 183 V N 2.686 122.595 119.914 -0.009 0.000 2.383 183 V HA 0.199 4.319 4.120 0.000 0.000 0.275 183 V C 0.436 176.535 176.094 0.010 0.000 1.036 183 V CA -0.416 61.889 62.300 0.008 0.000 0.889 183 V CB 0.931 32.758 31.823 0.006 0.000 0.985 183 V HN 0.441 nan 8.190 nan 0.000 0.459 184 K N 2.640 123.050 120.400 0.016 0.000 2.168 184 K HA 0.687 5.007 4.320 0.000 0.000 0.239 184 K C -0.262 176.346 176.600 0.013 0.000 0.999 184 K CA -0.565 55.730 56.287 0.013 0.000 0.900 184 K CB 1.901 34.409 32.500 0.013 0.000 1.111 184 K HN 0.603 nan 8.250 nan 0.000 0.452 185 T N 1.211 115.773 114.554 0.013 0.000 2.824 185 T HA 0.589 4.939 4.350 0.000 0.000 0.282 185 T C 0.077 174.784 174.700 0.010 0.000 0.993 185 T CA -0.591 61.517 62.100 0.014 0.000 0.967 185 T CB 0.847 69.727 68.868 0.020 0.000 0.960 185 T HN 0.302 nan 8.240 nan 0.000 0.441 186 I N 2.433 123.004 120.570 0.002 0.000 2.433 186 I HA 0.825 4.995 4.170 0.000 0.000 0.292 186 I C 0.013 176.125 176.117 -0.010 0.000 1.001 186 I CA -0.738 60.552 61.300 -0.018 0.000 1.119 186 I CB 1.669 39.640 38.000 -0.049 0.000 1.289 186 I HN 0.825 nan 8.210 nan 0.000 0.438 187 A N 4.798 127.618 122.820 -0.000 0.000 2.540 187 A HA 0.818 5.138 4.320 0.000 0.000 0.291 187 A C -1.557 176.120 177.584 0.154 0.000 1.083 187 A CA -0.571 51.509 52.037 0.071 0.000 0.650 187 A CB 1.694 20.773 19.000 0.132 0.000 1.292 187 A HN 0.974 nan 8.150 nan 0.000 0.435 188 H N -1.572 117.561 119.070 0.105 0.000 3.037 188 H HA 0.736 5.292 4.556 0.000 0.000 0.336 188 H C -1.457 173.972 175.328 0.168 0.000 1.323 188 H CA -1.032 55.065 56.048 0.081 0.000 1.159 188 H CB 1.103 30.841 29.762 -0.040 0.000 1.882 188 H HN 1.277 nan 8.280 nan 0.000 0.535 189 W N 0.759 122.065 121.300 0.010 0.000 3.029 189 W HA 0.696 5.356 4.660 0.000 0.000 0.339 189 W C -2.164 174.295 176.519 -0.099 0.000 1.198 189 W CA -1.322 55.982 57.345 -0.068 0.000 1.148 189 W CB 1.016 30.472 29.460 -0.008 0.000 1.451 189 W HN 0.477 nan 8.180 nan 0.000 0.564 190 V N 1.882 121.861 119.914 0.108 0.000 2.668 190 V HA 0.247 4.368 4.120 0.000 0.000 0.304 190 V C -0.489 175.712 176.094 0.179 0.000 1.071 190 V CA -0.850 61.441 62.300 -0.014 0.000 0.894 190 V CB 1.669 33.435 31.823 -0.096 0.000 1.008 190 V HN 0.538 nan 8.190 nan 0.000 0.425 191 Q N 3.514 123.432 119.800 0.197 0.000 2.325 191 Q HA 0.876 5.216 4.340 0.000 0.000 0.262 191 Q C -0.523 175.538 176.000 0.103 0.000 0.968 191 Q CA -0.532 55.394 55.803 0.205 0.000 0.877 191 Q CB 2.293 31.212 28.738 0.302 0.000 1.253 191 Q HN 0.845 nan 8.270 nan 0.000 0.448 192 A N 2.470 125.338 122.820 0.080 0.000 2.354 192 A HA 0.665 4.985 4.320 0.000 0.000 0.321 192 A C -0.378 177.234 177.584 0.047 0.000 1.125 192 A CA -0.916 51.153 52.037 0.052 0.000 0.799 192 A CB 1.554 20.580 19.000 0.044 0.000 1.293 192 A HN 0.757 nan 8.150 nan 0.000 0.452 193 S N 1.499 117.219 115.700 0.033 0.000 2.525 193 S HA 0.047 4.517 4.470 0.000 0.000 0.285 193 S C 1.479 176.093 174.600 0.024 0.000 1.283 193 S CA -0.505 57.710 58.200 0.024 0.000 1.072 193 S CB 0.668 63.877 63.200 0.015 0.000 0.867 193 S HN 0.697 nan 8.310 nan 0.000 0.492 194 R N 2.629 123.142 120.500 0.022 0.000 2.103 194 R HA -0.170 4.170 4.340 0.000 0.000 0.242 194 R C 2.331 178.641 176.300 0.017 0.000 1.142 194 R CA 1.952 58.066 56.100 0.024 0.000 0.960 194 R CB -0.510 29.801 30.300 0.019 0.000 0.858 194 R HN 0.901 nan 8.270 nan 0.000 0.439 195 Q N -0.054 119.752 119.800 0.009 0.000 2.030 195 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 195 Q C 2.181 178.186 176.000 0.009 0.000 0.986 195 Q CA 1.725 57.532 55.803 0.006 0.000 0.843 195 Q CB -1.098 27.640 28.738 -0.000 0.000 0.904 195 Q HN 0.171 nan 8.270 nan 0.000 0.420 196 V N 1.660 121.581 119.914 0.011 0.000 2.317 196 V HA -0.296 3.824 4.120 0.000 0.000 0.251 196 V C 2.597 178.700 176.094 0.015 0.000 1.065 196 V CA 2.166 64.473 62.300 0.011 0.000 1.049 196 V CB -0.593 31.239 31.823 0.014 0.000 0.651 196 V HN 0.348 nan 8.190 nan 0.000 0.450 197 M N -0.646 118.967 119.600 0.021 0.000 2.175 197 M HA -0.108 4.372 4.480 0.000 0.000 0.264 197 M C 1.926 178.238 176.300 0.020 0.000 1.063 197 M CA 1.519 56.834 55.300 0.025 0.000 1.119 197 M CB -1.309 31.309 32.600 0.031 0.000 1.377 197 M HN 0.399 nan 8.290 nan 0.000 0.415 198 D N 0.478 120.888 120.400 0.017 0.000 2.183 198 D HA -0.107 4.533 4.640 0.000 0.000 0.203 198 D C 1.289 177.594 176.300 0.009 0.000 0.969 198 D CA 0.906 54.915 54.000 0.014 0.000 0.842 198 D CB -0.206 40.602 40.800 0.013 0.000 0.957 198 D HN 0.368 nan 8.370 nan 0.000 0.484 199 D N 0.376 120.780 120.400 0.006 0.000 2.348 199 D HA 0.062 4.702 4.640 0.000 0.000 0.216 199 D C 0.419 176.718 176.300 -0.001 0.000 0.970 199 D CA 0.450 54.451 54.000 0.002 0.000 0.889 199 D CB 0.515 41.315 40.800 -0.000 0.000 0.912 199 D HN 0.059 nan 8.370 nan 0.000 0.524 200 A N 0.710 123.532 122.820 0.003 0.000 2.872 200 A HA 0.423 4.743 4.320 0.000 0.000 0.305 200 A C -2.119 175.471 177.584 0.009 0.000 1.171 200 A CA -0.998 51.039 52.037 -0.000 0.000 0.782 200 A CB 1.298 20.294 19.000 -0.007 0.000 1.329 200 A HN -0.212 nan 8.150 nan 0.000 0.432 201 P HA -0.224 nan 4.420 nan 0.000 0.208 201 P C 2.084 179.400 177.300 0.025 0.000 1.189 201 P CA 2.062 65.172 63.100 0.017 0.000 0.931 201 P CB -0.154 31.553 31.700 0.012 0.000 0.783 202 M N -0.990 118.623 119.600 0.022 0.000 2.521 202 M HA -0.107 4.373 4.480 0.000 0.000 0.260 202 M C 1.716 178.053 176.300 0.063 0.000 1.068 202 M CA 1.750 57.071 55.300 0.034 0.000 1.060 202 M CB -2.287 30.325 32.600 0.020 0.000 1.398 202 M HN -0.057 nan 8.290 nan 0.000 0.473 203 L N 1.505 122.759 121.223 0.053 0.000 2.042 203 L HA -0.208 4.132 4.340 0.000 0.000 0.210 203 L C 2.641 179.593 176.870 0.136 0.000 1.076 203 L CA 2.364 57.259 54.840 0.093 0.000 0.749 203 L CB -1.075 41.017 42.059 0.056 0.000 0.893 203 L HN 0.501 nan 8.230 nan 0.000 0.432 204 Q N -0.263 119.587 119.800 0.084 0.000 2.029 204 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 204 Q C 2.219 178.262 176.000 0.071 0.000 0.999 204 Q CA 2.799 58.643 55.803 0.068 0.000 0.857 204 Q CB -0.719 28.048 28.738 0.048 0.000 0.926 204 Q HN 0.595 nan 8.270 nan 0.000 0.415 205 S N -0.647 115.097 115.700 0.074 0.000 2.419 205 S HA -0.173 4.297 4.470 0.000 0.000 0.235 205 S C 1.489 176.142 174.600 0.089 0.000 1.019 205 S CA 1.207 59.448 58.200 0.068 0.000 0.982 205 S CB -0.600 62.638 63.200 0.064 0.000 0.789 205 S HN 0.560 nan 8.310 nan 0.000 0.490 206 Y N 2.183 122.483 120.300 0.001 0.000 2.130 206 Y HA -0.014 4.536 4.550 0.000 0.000 0.287 206 Y C 1.882 177.781 175.900 -0.001 0.000 1.124 206 Y CA 1.058 59.155 58.100 -0.004 0.000 1.118 206 Y CB -0.534 37.919 38.460 -0.011 0.000 0.994 206 Y HN 0.150 nan 8.280 nan 0.000 0.497 207 I N 0.650 121.178 120.570 -0.070 0.000 2.264 207 I HA -0.382 3.788 4.170 0.000 0.000 0.248 207 I C 1.928 177.960 176.117 -0.142 0.000 1.111 207 I CA 1.381 62.590 61.300 -0.152 0.000 1.382 207 I CB -0.639 37.357 38.000 -0.007 0.000 1.060 207 I HN 0.335 nan 8.210 nan 0.000 0.418 208 N N 1.300 119.959 118.700 -0.068 0.000 2.025 208 N HA -0.192 4.548 4.740 0.000 0.000 0.194 208 N C 1.530 177.009 175.510 -0.052 0.000 1.044 208 N CA 1.414 54.443 53.050 -0.035 0.000 0.851 208 N CB -0.806 37.679 38.487 -0.003 0.000 1.036 208 N HN 0.380 nan 8.380 nan 0.000 0.422 209 N N 0.848 119.500 118.700 -0.079 0.000 2.519 209 N HA -0.066 4.674 4.740 0.000 0.000 0.186 209 N C 1.247 176.689 175.510 -0.114 0.000 1.062 209 N CA 0.459 53.465 53.050 -0.073 0.000 0.910 209 N CB 0.160 38.608 38.487 -0.065 0.000 0.958 209 N HN 0.205 nan 8.380 nan 0.000 0.445 210 R N 0.195 120.564 120.500 -0.219 0.000 2.206 210 R HA 0.215 4.556 4.340 0.000 0.000 0.198 210 R C 2.104 178.394 176.300 -0.017 0.000 0.986 210 R CA 0.002 55.975 56.100 -0.211 0.000 1.029 210 R CB -0.234 29.779 30.300 -0.478 0.000 0.966 210 R HN 0.251 nan 8.270 nan 0.000 0.487 211 L N 0.115 121.331 121.223 -0.011 0.000 2.131 211 L HA -0.034 4.306 4.340 0.000 0.000 0.206 211 L C 2.269 179.254 176.870 0.192 0.000 1.087 211 L CA 0.647 55.542 54.840 0.092 0.000 0.767 211 L CB -0.267 41.789 42.059 -0.004 0.000 0.917 211 L HN 0.043 nan 8.230 nan 0.000 0.441 212 M N -1.044 118.621 119.600 0.109 0.000 2.108 212 M HA -0.264 4.216 4.480 0.000 0.000 0.261 212 M C 2.330 178.678 176.300 0.080 0.000 1.066 212 M CA 1.920 57.271 55.300 0.085 0.000 1.107 212 M CB -1.099 31.536 32.600 0.059 0.000 1.356 212 M HN 0.204 nan 8.290 nan 0.000 0.406 213 Y N 0.972 121.265 120.300 -0.011 0.000 2.109 213 Y HA -0.106 4.444 4.550 0.000 0.000 0.285 213 Y C 2.432 178.327 175.900 -0.009 0.000 1.131 213 Y CA 2.074 60.162 58.100 -0.020 0.000 1.121 213 Y CB -0.911 37.527 38.460 -0.037 0.000 0.987 213 Y HN 0.252 nan 8.280 nan 0.000 0.495 214 G N 0.665 109.583 108.800 0.197 0.000 2.503 214 G HA2 -0.338 3.622 3.960 0.000 0.000 0.221 214 G HA3 -0.338 3.622 3.960 0.000 0.000 0.221 214 G C 1.700 176.565 174.900 -0.058 0.000 1.131 214 G CA 1.297 46.467 45.100 0.117 0.000 0.756 214 G HN 0.546 nan 8.290 nan 0.000 0.572 215 L N 0.390 121.561 121.223 -0.085 0.000 2.023 215 L HA 0.243 4.583 4.340 0.000 0.000 0.205 215 L C 3.089 179.847 176.870 -0.188 0.000 1.073 215 L CA 1.795 56.494 54.840 -0.236 0.000 0.745 215 L CB -0.413 41.536 42.059 -0.184 0.000 0.900 215 L HN 0.201 nan 8.230 nan 0.000 0.435 216 A N -0.103 122.617 122.820 -0.168 0.000 2.084 216 A HA -0.220 4.100 4.320 0.000 0.000 0.221 216 A C 2.281 179.726 177.584 -0.232 0.000 1.161 216 A CA 2.031 53.959 52.037 -0.182 0.000 0.653 216 A CB -0.923 17.971 19.000 -0.177 0.000 0.802 216 A HN 0.619 nan 8.150 nan 0.000 0.457 217 L N -1.129 119.916 121.223 -0.297 0.000 2.049 217 L HA -0.084 4.256 4.340 0.000 0.000 0.203 217 L C 2.248 179.016 176.870 -0.170 0.000 1.074 217 L CA 1.263 55.938 54.840 -0.275 0.000 0.749 217 L CB -0.257 41.615 42.059 -0.313 0.000 0.907 217 L HN 0.182 nan 8.230 nan 0.000 0.439 218 K N 0.114 120.421 120.400 -0.155 0.000 2.280 218 K HA -0.241 4.079 4.320 0.000 0.000 0.202 218 K C 1.733 178.267 176.600 -0.109 0.000 1.047 218 K CA 1.133 57.347 56.287 -0.121 0.000 0.942 218 K CB -0.162 32.256 32.500 -0.136 0.000 0.739 218 K HN 0.511 nan 8.250 nan 0.000 0.457 219 E N 1.587 121.714 120.200 -0.122 0.000 2.031 219 E HA -0.205 4.145 4.350 0.000 0.000 0.193 219 E C 1.471 178.021 176.600 -0.084 0.000 0.994 219 E CA 1.239 57.581 56.400 -0.098 0.000 0.800 219 E CB 0.110 29.748 29.700 -0.102 0.000 0.752 219 E HN 0.332 nan 8.360 nan 0.000 0.447 220 E N -0.197 119.943 120.200 -0.099 0.000 2.110 220 E HA -0.156 4.194 4.350 0.000 0.000 0.193 220 E C 2.081 178.639 176.600 -0.070 0.000 0.988 220 E CA 0.724 57.070 56.400 -0.090 0.000 0.804 220 E CB -0.291 29.345 29.700 -0.106 0.000 0.745 220 E HN 0.476 nan 8.360 nan 0.000 0.458 221 G N 1.405 110.164 108.800 -0.070 0.000 2.469 221 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 221 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 221 G C 1.561 176.440 174.900 -0.036 0.000 1.150 221 G CA 0.668 45.737 45.100 -0.051 0.000 0.763 221 G HN 0.115 nan 8.290 nan 0.000 0.561 222 Q N 0.108 119.887 119.800 -0.035 0.000 2.020 222 Q HA 0.107 4.447 4.340 0.000 0.000 0.198 222 Q C 2.867 178.866 176.000 -0.001 0.000 0.974 222 Q CA 0.617 56.410 55.803 -0.016 0.000 0.829 222 Q CB -0.700 28.028 28.738 -0.017 0.000 0.894 222 Q HN 0.516 nan 8.270 nan 0.000 0.433 223 L N 0.232 121.448 121.223 -0.012 0.000 2.197 223 L HA -0.208 4.132 4.340 0.000 0.000 0.215 223 L C 2.196 179.076 176.870 0.017 0.000 1.095 223 L CA 0.729 55.570 54.840 0.002 0.000 0.764 223 L CB -0.364 41.672 42.059 -0.037 0.000 0.897 223 L HN 0.198 nan 8.230 nan 0.000 0.436 224 L N -0.954 120.266 121.223 -0.006 0.000 2.269 224 L HA 0.084 4.424 4.340 0.000 0.000 0.200 224 L C 1.009 177.881 176.870 0.003 0.000 1.069 224 L CA 1.299 56.136 54.840 -0.005 0.000 0.804 224 L CB -0.318 41.726 42.059 -0.026 0.000 0.987 224 L HN 0.356 nan 8.230 nan 0.000 0.468 225 N N 0.281 118.980 118.700 -0.002 0.000 2.480 225 N HA 0.130 4.870 4.740 0.000 0.000 0.281 225 N C 0.452 175.964 175.510 0.003 0.000 1.381 225 N CA 0.019 53.067 53.050 -0.002 0.000 0.903 225 N CB 1.057 39.540 38.487 -0.008 0.000 1.274 225 N HN 0.069 nan 8.380 nan 0.000 0.505 226 G N 0.211 109.019 108.800 0.015 0.000 2.343 226 G HA2 -0.040 3.920 3.960 0.000 0.000 0.254 226 G HA3 -0.040 3.920 3.960 0.000 0.000 0.254 226 G C 0.802 175.712 174.900 0.017 0.000 1.277 226 G CA -0.146 44.966 45.100 0.020 0.000 0.909 226 G HN 0.119 nan 8.290 nan 0.000 0.502 227 D N 2.037 122.444 120.400 0.012 0.000 2.178 227 D HA -0.104 4.536 4.640 0.000 0.000 0.201 227 D C 2.274 178.582 176.300 0.013 0.000 0.980 227 D CA 1.760 55.765 54.000 0.009 0.000 0.842 227 D CB 0.115 40.920 40.800 0.007 0.000 0.948 227 D HN 0.798 nan 8.370 nan 0.000 0.472 228 G N 0.147 108.959 108.800 0.021 0.000 2.304 228 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 228 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 228 G C 0.745 175.657 174.900 0.019 0.000 1.014 228 G CA 0.815 45.931 45.100 0.027 0.000 0.619 228 G HN 0.465 nan 8.290 nan 0.000 0.525 229 T N 1.097 115.659 114.554 0.014 0.000 2.779 229 T HA 0.563 4.913 4.350 0.000 0.000 0.296 229 T C 1.725 176.431 174.700 0.011 0.000 0.938 229 T CA 1.678 63.784 62.100 0.011 0.000 1.119 229 T CB 0.011 68.884 68.868 0.008 0.000 0.891 229 T HN 2.150 nan 8.240 nan 0.000 0.526 230 G N 6.105 114.911 108.800 0.010 0.000 2.665 230 G HA2 -0.415 3.545 3.960 0.000 0.000 0.326 230 G HA3 -0.415 3.545 3.960 0.000 0.000 0.326 230 G C 0.937 175.843 174.900 0.011 0.000 1.231 230 G CA 0.827 45.933 45.100 0.009 0.000 0.992 230 G HN 0.847 nan 8.290 nan 0.000 0.549 231 D N 1.579 121.986 120.400 0.011 0.000 2.104 231 D HA -0.113 4.527 4.640 0.000 0.000 0.194 231 D C 0.907 177.214 176.300 0.012 0.000 0.994 231 D CA 1.375 55.382 54.000 0.012 0.000 0.830 231 D CB -0.937 39.870 40.800 0.013 0.000 0.959 231 D HN 0.500 nan 8.370 nan 0.000 0.452 232 N N 0.987 119.695 118.700 0.012 0.000 2.407 232 N HA 0.040 4.780 4.740 0.000 0.000 0.250 232 N C 0.355 175.877 175.510 0.021 0.000 1.236 232 N CA 0.034 53.092 53.050 0.013 0.000 0.879 232 N CB 1.175 39.669 38.487 0.011 0.000 1.088 232 N HN 0.230 nan 8.380 nan 0.000 0.450 233 L N 1.147 122.385 121.223 0.024 0.000 2.475 233 L HA 0.097 4.437 4.340 0.000 0.000 0.253 233 L C 1.127 178.034 176.870 0.062 0.000 1.198 233 L CA -0.222 54.643 54.840 0.041 0.000 0.814 233 L CB 0.433 42.515 42.059 0.038 0.000 1.134 233 L HN 0.371 nan 8.230 nan 0.000 0.478 234 E N 1.224 121.486 120.200 0.104 0.000 1.802 234 E HA 0.110 4.460 4.350 0.000 0.000 0.265 234 E C 0.088 176.810 176.600 0.203 0.000 1.168 234 E CA -0.409 56.072 56.400 0.136 0.000 1.033 234 E CB 0.487 30.305 29.700 0.198 0.000 1.095 234 E HN 0.685 nan 8.360 nan 0.000 0.436 235 G N 1.909 110.774 108.800 0.108 0.000 2.559 235 G HA2 -0.055 3.905 3.960 0.000 0.000 0.235 235 G HA3 -0.055 3.905 3.960 0.000 0.000 0.235 235 G C 1.125 176.074 174.900 0.082 0.000 1.266 235 G CA -0.454 44.709 45.100 0.104 0.000 0.847 235 G HN 0.497 nan 8.290 nan 0.000 0.583 236 L N 1.206 122.499 121.223 0.115 0.000 1.971 236 L HA -0.219 4.121 4.340 0.000 0.000 0.215 236 L C 2.742 179.603 176.870 -0.015 0.000 1.072 236 L CA 1.622 56.511 54.840 0.081 0.000 0.758 236 L CB -0.409 41.748 42.059 0.163 0.000 0.889 236 L HN 0.472 nan 8.230 nan 0.000 0.433 237 N N -0.086 118.614 118.700 -0.001 0.000 2.258 237 N HA -0.222 4.518 4.740 0.000 0.000 0.187 237 N C 1.695 177.177 175.510 -0.046 0.000 1.012 237 N CA 1.183 54.217 53.050 -0.028 0.000 0.870 237 N CB -0.252 38.220 38.487 -0.025 0.000 0.977 237 N HN 0.223 nan 8.380 nan 0.000 0.434 238 K N 0.644 121.016 120.400 -0.047 0.000 2.007 238 K HA 0.090 4.410 4.320 0.000 0.000 0.206 238 K C 1.723 178.272 176.600 -0.086 0.000 1.047 238 K CA 0.778 57.035 56.287 -0.051 0.000 0.937 238 K CB -0.484 31.997 32.500 -0.032 0.000 0.718 238 K HN -0.078 nan 8.250 nan 0.000 0.438 239 V N 1.661 121.479 119.914 -0.160 0.000 2.427 239 V HA 0.002 4.122 4.120 0.000 0.000 0.248 239 V C 1.097 177.092 176.094 -0.165 0.000 1.051 239 V CA 0.923 63.085 62.300 -0.229 0.000 1.048 239 V CB -1.014 30.464 31.823 -0.575 0.000 0.666 239 V HN 0.465 nan 8.190 nan 0.000 0.456 240 A N 0.576 123.313 122.820 -0.138 0.000 2.609 240 A HA 0.130 4.450 4.320 0.000 0.000 0.232 240 A C 0.695 178.238 177.584 -0.068 0.000 1.041 240 A CA 0.590 52.573 52.037 -0.090 0.000 0.753 240 A CB -0.324 18.640 19.000 -0.060 0.000 0.966 240 A HN 0.413 nan 8.150 nan 0.000 0.510 241 T N 2.328 116.847 114.554 -0.058 0.000 2.884 241 T HA 0.472 4.822 4.350 0.000 0.000 0.298 241 T C 0.838 175.524 174.700 -0.023 0.000 0.998 241 T CA 0.422 62.497 62.100 -0.041 0.000 1.124 241 T CB 0.893 69.734 68.868 -0.044 0.000 0.931 241 T HN 1.167 nan 8.240 nan 0.000 0.531 242 A N 3.033 125.846 122.820 -0.012 0.000 2.507 242 A HA 0.265 4.585 4.320 0.000 0.000 0.235 242 A C -0.125 177.493 177.584 0.056 0.000 1.070 242 A CA -0.253 51.794 52.037 0.018 0.000 0.768 242 A CB -0.225 18.785 19.000 0.016 0.000 1.011 242 A HN 0.828 nan 8.150 nan 0.000 0.502 243 Y N 1.012 121.292 120.300 -0.033 0.000 2.326 243 Y HA 0.262 4.812 4.550 0.000 0.000 0.333 243 Y C 0.414 176.332 175.900 0.030 0.000 1.240 243 Y CA -0.115 57.994 58.100 0.015 0.000 1.365 243 Y CB 0.709 39.201 38.460 0.054 0.000 1.289 243 Y HN 0.697 nan 8.280 nan 0.000 0.548 244 D N 3.216 123.167 120.400 -0.749 0.000 2.317 244 D HA 0.110 4.750 4.640 0.000 0.000 0.234 244 D C 0.312 176.247 176.300 -0.607 0.000 1.112 244 D CA 0.047 53.733 54.000 -0.524 0.000 0.840 244 D CB 1.708 42.280 40.800 -0.380 0.000 1.078 244 D HN 0.830 nan 8.370 nan 0.000 0.486 245 T N 1.585 116.029 114.554 -0.182 0.000 2.777 245 T HA -0.160 4.190 4.350 0.000 0.000 0.266 245 T C 1.950 176.615 174.700 -0.059 0.000 1.040 245 T CA 1.595 63.689 62.100 -0.010 0.000 1.141 245 T CB -0.078 68.824 68.868 0.056 0.000 0.868 245 T HN 0.570 nan 8.240 nan 0.000 0.444 246 S N 1.926 117.568 115.700 -0.098 0.000 2.465 246 S HA -0.032 4.438 4.470 0.000 0.000 0.241 246 S C 1.974 176.487 174.600 -0.146 0.000 1.000 246 S CA 0.719 58.863 58.200 -0.094 0.000 0.964 246 S CB -0.896 62.255 63.200 -0.083 0.000 0.763 246 S HN 0.479 nan 8.310 nan 0.000 0.512 247 L N 0.897 121.984 121.223 -0.227 0.000 2.201 247 L HA 0.036 4.376 4.340 0.000 0.000 0.212 247 L C 0.523 177.130 176.870 -0.439 0.000 1.105 247 L CA 0.344 54.959 54.840 -0.374 0.000 0.775 247 L CB -0.825 40.969 42.059 -0.440 0.000 0.913 247 L HN 0.288 nan 8.230 nan 0.000 0.440 248 N N 1.539 120.147 118.700 -0.154 0.000 2.452 248 N HA 0.222 4.962 4.740 0.000 0.000 0.266 248 N C 0.004 175.506 175.510 -0.013 0.000 1.209 248 N CA 0.239 53.291 53.050 0.002 0.000 0.929 248 N CB 1.132 39.683 38.487 0.107 0.000 1.063 248 N HN 0.109 nan 8.380 nan 0.000 0.472 249 A N 1.951 124.795 122.820 0.039 0.000 2.248 249 A HA 0.524 4.844 4.320 0.000 0.000 0.316 249 A C 0.205 177.813 177.584 0.039 0.000 1.101 249 A CA -0.566 51.487 52.037 0.027 0.000 0.875 249 A CB 0.398 19.422 19.000 0.041 0.000 1.207 249 A HN 0.494 nan 8.150 nan 0.000 0.504 250 T N 1.110 115.679 114.554 0.024 0.000 2.799 250 T HA 0.461 4.811 4.350 0.000 0.000 0.296 250 T C 0.825 175.540 174.700 0.026 0.000 0.947 250 T CA 1.301 63.415 62.100 0.023 0.000 1.141 250 T CB 0.039 68.915 68.868 0.013 0.000 0.891 250 T HN 2.035 nan 8.240 nan 0.000 0.533 251 G N 3.745 112.561 108.800 0.026 0.000 2.422 251 G HA2 -0.140 3.820 3.960 0.000 0.000 0.290 251 G HA3 -0.140 3.820 3.960 0.000 0.000 0.290 251 G C -0.757 174.158 174.900 0.026 0.000 1.059 251 G CA -0.742 44.372 45.100 0.023 0.000 1.242 251 G HN 0.696 nan 8.290 nan 0.000 0.520 252 D N 0.210 120.628 120.400 0.030 0.000 2.481 252 D HA 0.651 5.291 4.640 0.000 0.000 0.244 252 D C 1.133 177.437 176.300 0.006 0.000 1.057 252 D CA 0.368 54.383 54.000 0.025 0.000 0.848 252 D CB 1.481 42.313 40.800 0.053 0.000 1.388 252 D HN 0.496 nan 8.370 nan 0.000 0.475 253 T N -1.381 113.176 114.554 0.004 0.000 2.726 253 T HA 0.172 4.522 4.350 0.000 0.000 0.294 253 T C 1.224 175.912 174.700 -0.020 0.000 1.013 253 T CA -0.335 61.773 62.100 0.012 0.000 0.996 253 T CB 0.842 69.733 68.868 0.039 0.000 1.016 253 T HN 0.285 nan 8.240 nan 0.000 0.529 254 R N 0.446 120.954 120.500 0.013 0.000 2.189 254 R HA 0.063 4.403 4.340 0.000 0.000 0.223 254 R C 2.631 178.887 176.300 -0.073 0.000 1.092 254 R CA 0.936 57.007 56.100 -0.047 0.000 0.989 254 R CB -0.671 29.794 30.300 0.276 0.000 0.876 254 R HN 0.781 nan 8.270 nan 0.000 0.457 255 A N 1.331 124.199 122.820 0.079 0.000 1.968 255 A HA -0.125 4.195 4.320 0.000 0.000 0.217 255 A C 1.577 179.243 177.584 0.136 0.000 1.169 255 A CA 1.127 53.293 52.037 0.216 0.000 0.638 255 A CB -0.117 19.093 19.000 0.351 0.000 0.812 255 A HN 0.148 nan 8.150 nan 0.000 0.446 256 D N 0.176 120.567 120.400 -0.015 0.000 2.144 256 D HA -0.120 4.520 4.640 0.000 0.000 0.199 256 D C 1.891 177.875 176.300 -0.526 0.000 0.984 256 D CA 1.252 55.116 54.000 -0.226 0.000 0.834 256 D CB -0.136 40.556 40.800 -0.179 0.000 0.955 256 D HN 0.514 nan 8.370 nan 0.000 0.465 257 I N 1.092 121.458 120.570 -0.340 0.000 2.142 257 I HA -0.234 3.936 4.170 0.000 0.000 0.240 257 I C 2.533 178.475 176.117 -0.292 0.000 1.078 257 I CA 0.833 61.961 61.300 -0.287 0.000 1.343 257 I CB -0.265 37.393 38.000 -0.570 0.000 1.046 257 I HN -0.051 nan 8.210 nan 0.000 0.405 258 I N 1.078 121.440 120.570 -0.346 0.000 2.335 258 I HA -0.284 3.886 4.170 0.000 0.000 0.251 258 I C 2.814 178.848 176.117 -0.139 0.000 1.129 258 I CA 1.240 62.428 61.300 -0.186 0.000 1.402 258 I CB -0.506 37.506 38.000 0.019 0.000 1.069 258 I HN 0.201 nan 8.210 nan 0.000 0.424 259 A N 0.318 122.947 122.820 -0.319 0.000 1.902 259 A HA -0.225 4.095 4.320 0.000 0.000 0.217 259 A C 2.173 179.578 177.584 -0.299 0.000 1.181 259 A CA 1.507 53.141 52.037 -0.672 0.000 0.623 259 A CB -0.777 17.644 19.000 -0.964 0.000 0.818 259 A HN 0.381 nan 8.150 nan 0.000 0.443 260 H N -0.039 118.985 119.070 -0.077 0.000 2.321 260 H HA -0.052 4.504 4.556 0.000 0.000 0.300 260 H C 2.609 178.065 175.328 0.214 0.000 1.087 260 H CA 1.352 57.453 56.048 0.089 0.000 1.319 260 H CB -0.922 28.942 29.762 0.169 0.000 1.379 260 H HN 0.498 nan 8.280 nan 0.000 0.501 261 A N 1.373 124.438 122.820 0.409 0.000 1.873 261 A HA -0.187 4.133 4.320 0.000 0.000 0.218 261 A C 2.717 180.423 177.584 0.205 0.000 1.193 261 A CA 1.893 54.180 52.037 0.416 0.000 0.629 261 A CB -1.068 18.225 19.000 0.488 0.000 0.826 261 A HN 0.355 nan 8.150 nan 0.000 0.447 262 I N -1.676 118.962 120.570 0.113 0.000 2.248 262 I HA -0.329 3.841 4.170 0.000 0.000 0.248 262 I C 2.515 178.658 176.117 0.043 0.000 1.107 262 I CA 2.133 63.460 61.300 0.045 0.000 1.373 262 I CB -0.523 37.451 38.000 -0.043 0.000 1.055 262 I HN 0.633 nan 8.210 nan 0.000 0.418 263 Y N 1.647 121.938 120.300 -0.014 0.000 2.163 263 Y HA -0.309 4.241 4.550 0.000 0.000 0.288 263 Y C 2.657 178.558 175.900 0.002 0.000 1.136 263 Y CA 1.911 60.003 58.100 -0.014 0.000 1.147 263 Y CB -0.698 37.754 38.460 -0.013 0.000 0.987 263 Y HN 0.144 nan 8.280 nan 0.000 0.509 264 Q N -0.151 119.429 119.800 -0.365 0.000 2.197 264 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 264 Q C 2.048 177.874 176.000 -0.290 0.000 0.984 264 Q CA 2.109 57.658 55.803 -0.424 0.000 0.869 264 Q CB -0.199 28.469 28.738 -0.118 0.000 0.906 264 Q HN 0.482 nan 8.270 nan 0.000 0.426 265 V N 0.141 119.960 119.914 -0.159 0.000 2.515 265 V HA -0.227 3.893 4.120 0.000 0.000 0.250 265 V C 2.078 178.113 176.094 -0.098 0.000 1.058 265 V CA 2.053 64.295 62.300 -0.096 0.000 1.064 265 V CB -0.671 31.121 31.823 -0.052 0.000 0.675 265 V HN 0.465 nan 8.190 nan 0.000 0.461 266 T N -0.453 114.001 114.554 -0.167 0.000 2.881 266 T HA -0.175 4.175 4.350 0.000 0.000 0.270 266 T C 1.500 176.106 174.700 -0.158 0.000 1.068 266 T CA 0.996 63.016 62.100 -0.134 0.000 1.131 266 T CB -0.286 68.512 68.868 -0.116 0.000 0.871 266 T HN 0.575 nan 8.240 nan 0.000 0.479 267 E N 1.263 121.309 120.200 -0.258 0.000 2.533 267 E HA -0.042 4.308 4.350 0.000 0.000 0.203 267 E C 1.749 178.301 176.600 -0.079 0.000 1.101 267 E CA 0.591 56.878 56.400 -0.188 0.000 0.894 267 E CB -0.044 29.513 29.700 -0.239 0.000 0.843 267 E HN 0.597 nan 8.360 nan 0.000 0.552 268 S N -0.965 114.723 115.700 -0.019 0.000 2.632 268 S HA 0.094 4.564 4.470 0.000 0.000 0.237 268 S C 0.297 174.964 174.600 0.112 0.000 1.037 268 S CA -0.322 57.940 58.200 0.103 0.000 1.009 268 S CB 0.543 63.854 63.200 0.185 0.000 0.974 268 S HN 0.064 nan 8.310 nan 0.000 0.544 269 E N -0.226 119.948 120.200 -0.044 0.000 2.645 269 E HA -0.090 4.260 4.350 0.000 0.000 0.282 269 E C -1.369 174.920 176.600 -0.519 0.000 1.013 269 E CA 0.632 56.883 56.400 -0.248 0.000 0.842 269 E CB -2.310 27.202 29.700 -0.314 0.000 1.396 269 E HN 0.699 nan 8.360 nan 0.000 0.404 270 F N -0.566 119.354 119.950 -0.050 0.000 2.561 270 F HA 0.441 4.968 4.527 0.000 0.000 0.313 270 F C 0.670 176.443 175.800 -0.045 0.000 1.126 270 F CA -0.866 57.108 58.000 -0.043 0.000 0.918 270 F CB 1.944 40.912 39.000 -0.053 0.000 1.199 270 F HN -0.256 nan 8.300 nan 0.000 0.444 271 S N 2.028 117.809 115.700 0.136 0.000 2.549 271 S HA 0.460 4.930 4.470 0.000 0.000 0.283 271 S C 0.248 174.893 174.600 0.075 0.000 1.320 271 S CA -0.639 57.611 58.200 0.083 0.000 1.058 271 S CB 0.799 64.042 63.200 0.072 0.000 0.882 271 S HN 0.732 nan 8.310 nan 0.000 0.498 272 A N 2.393 125.243 122.820 0.051 0.000 2.483 272 A HA 0.347 4.667 4.320 0.000 0.000 0.238 272 A C 1.252 178.875 177.584 0.065 0.000 1.070 272 A CA -0.127 51.929 52.037 0.033 0.000 0.770 272 A CB 0.288 19.320 19.000 0.054 0.000 1.008 272 A HN 0.785 nan 8.150 nan 0.000 0.497 273 S N 0.882 116.622 115.700 0.067 0.000 2.641 273 S HA 0.481 4.951 4.470 0.000 0.000 0.239 273 S C 0.769 175.515 174.600 0.244 0.000 1.081 273 S CA 0.956 59.248 58.200 0.153 0.000 0.904 273 S CB -0.004 63.297 63.200 0.168 0.000 0.803 273 S HN 1.675 nan 8.310 nan 0.000 0.510 274 G N 0.239 109.277 108.800 0.396 0.000 2.600 274 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 274 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 274 G C -1.952 173.187 174.900 0.397 0.000 1.408 274 G CA -0.727 44.574 45.100 0.334 0.000 0.782 274 G HN 0.296 nan 8.290 nan 0.000 0.482 275 I N -0.202 120.481 120.570 0.189 0.000 2.582 275 I HA 0.523 4.693 4.170 0.000 0.000 0.292 275 I C -0.802 175.337 176.117 0.038 0.000 1.066 275 I CA -1.177 60.233 61.300 0.184 0.000 1.053 275 I CB 2.513 40.611 38.000 0.163 0.000 1.241 275 I HN 0.184 nan 8.210 nan 0.000 0.421 276 V N 6.716 126.681 119.914 0.085 0.000 2.444 276 V HA 0.581 4.701 4.120 0.000 0.000 0.294 276 V C -0.274 175.870 176.094 0.085 0.000 1.022 276 V CA -0.378 61.923 62.300 0.002 0.000 0.850 276 V CB 1.658 33.448 31.823 -0.055 0.000 0.992 276 V HN 0.481 nan 8.190 nan 0.000 0.426 277 L N 2.864 124.112 121.223 0.042 0.000 2.359 277 L HA 0.619 4.959 4.340 0.000 0.000 0.256 277 L C -0.149 176.753 176.870 0.053 0.000 1.026 277 L CA -0.847 54.046 54.840 0.087 0.000 0.828 277 L CB 2.019 44.166 42.059 0.146 0.000 1.406 277 L HN 0.515 nan 8.230 nan 0.000 0.413 278 N N 1.535 120.260 118.700 0.042 0.000 2.475 278 N HA 0.111 4.851 4.740 0.000 0.000 0.267 278 N C -2.000 173.563 175.510 0.089 0.000 1.169 278 N CA -1.265 51.805 53.050 0.033 0.000 0.947 278 N CB 1.680 40.165 38.487 -0.003 0.000 1.061 278 N HN 0.292 nan 8.380 nan 0.000 0.466 279 P HA -0.249 nan 4.420 nan 0.000 0.219 279 P C 1.305 178.714 177.300 0.183 0.000 1.158 279 P CA 1.776 64.975 63.100 0.165 0.000 0.895 279 P CB 0.103 31.862 31.700 0.099 0.000 0.792 280 R N -0.305 120.252 120.500 0.095 0.000 2.073 280 R HA -0.168 4.173 4.340 0.000 0.000 0.234 280 R C 1.779 178.151 176.300 0.120 0.000 1.134 280 R CA 2.082 58.234 56.100 0.087 0.000 0.952 280 R CB -0.825 29.492 30.300 0.028 0.000 0.850 280 R HN 0.115 nan 8.270 nan 0.000 0.433 281 D N 0.163 120.596 120.400 0.055 0.000 2.092 281 D HA -0.268 4.372 4.640 0.000 0.000 0.193 281 D C 1.623 177.956 176.300 0.054 0.000 0.994 281 D CA 1.389 55.382 54.000 -0.012 0.000 0.828 281 D CB -0.750 39.966 40.800 -0.140 0.000 0.963 281 D HN 0.492 nan 8.370 nan 0.000 0.450 282 W N 1.837 123.116 121.300 -0.036 0.000 2.342 282 W HA -0.281 4.379 4.660 0.000 0.000 0.297 282 W C 2.220 178.702 176.519 -0.061 0.000 1.213 282 W CA 1.722 59.038 57.345 -0.047 0.000 1.251 282 W CB -0.412 29.034 29.460 -0.024 0.000 1.136 282 W HN 0.175 nan 8.180 nan 0.000 0.526 283 H N 1.059 119.963 119.070 -0.278 0.000 2.290 283 H HA -0.173 4.383 4.556 0.000 0.000 0.298 283 H C 1.913 177.031 175.328 -0.350 0.000 1.087 283 H CA 2.596 58.425 56.048 -0.366 0.000 1.291 283 H CB -0.879 28.809 29.762 -0.123 0.000 1.369 283 H HN -0.059 nan 8.280 nan 0.000 0.492 284 N N 0.376 118.816 118.700 -0.433 0.000 2.453 284 N HA -0.093 4.647 4.740 0.000 0.000 0.183 284 N C 1.611 176.912 175.510 -0.348 0.000 1.041 284 N CA 0.825 53.632 53.050 -0.404 0.000 0.900 284 N CB 0.086 38.492 38.487 -0.136 0.000 0.961 284 N HN 0.417 nan 8.380 nan 0.000 0.443 285 I N 1.144 121.474 120.570 -0.400 0.000 2.141 285 I HA -0.102 4.068 4.170 0.000 0.000 0.236 285 I C 2.370 178.105 176.117 -0.637 0.000 1.071 285 I CA 0.599 61.664 61.300 -0.391 0.000 1.345 285 I CB -1.526 36.272 38.000 -0.336 0.000 1.066 285 I HN -0.021 nan 8.210 nan 0.000 0.406 286 A N 0.886 123.052 122.820 -1.091 0.000 2.032 286 A HA -0.151 4.169 4.320 0.000 0.000 0.221 286 A C 1.968 179.312 177.584 -0.399 0.000 1.165 286 A CA 1.192 52.588 52.037 -1.069 0.000 0.645 286 A CB -0.959 17.365 19.000 -1.126 0.000 0.807 286 A HN 0.481 nan 8.150 nan 0.000 0.453 287 L N 0.205 121.212 121.223 -0.361 0.000 2.779 287 L HA 0.223 4.563 4.340 0.000 0.000 0.239 287 L C -0.029 176.726 176.870 -0.190 0.000 1.245 287 L CA -0.399 54.352 54.840 -0.147 0.000 1.064 287 L CB -0.638 41.285 42.059 -0.226 0.000 1.350 287 L HN 0.301 nan 8.230 nan 0.000 0.455 288 L N 1.407 122.556 121.223 -0.124 0.000 2.421 288 L HA 0.387 4.727 4.340 0.000 0.000 0.263 288 L C 0.103 176.853 176.870 -0.198 0.000 1.122 288 L CA -0.226 54.549 54.840 -0.108 0.000 0.804 288 L CB 1.300 43.379 42.059 0.033 0.000 1.150 288 L HN 0.271 nan 8.230 nan 0.000 0.457 289 K N -0.417 119.859 120.400 -0.206 0.000 2.562 289 K HA 0.386 4.706 4.320 0.000 0.000 0.267 289 K C -1.758 174.758 176.600 -0.139 0.000 0.938 289 K CA -1.053 55.089 56.287 -0.241 0.000 0.840 289 K CB 1.730 33.973 32.500 -0.428 0.000 1.390 289 K HN 0.449 nan 8.250 nan 0.000 0.428 290 D N 0.789 121.125 120.400 -0.107 0.000 2.369 290 D HA -0.004 4.636 4.640 0.000 0.000 0.241 290 D C 0.268 176.527 176.300 -0.067 0.000 1.271 290 D CA -0.478 53.479 54.000 -0.072 0.000 0.942 290 D CB 0.262 41.028 40.800 -0.056 0.000 1.129 290 D HN 0.479 nan 8.370 nan 0.000 0.476 291 N N -0.376 118.295 118.700 -0.047 0.000 2.551 291 N HA -0.069 4.671 4.740 0.000 0.000 0.199 291 N C 0.504 175.992 175.510 -0.035 0.000 1.277 291 N CA 0.326 53.352 53.050 -0.040 0.000 0.870 291 N CB 0.204 38.674 38.487 -0.028 0.000 1.028 291 N HN 0.469 nan 8.380 nan 0.000 0.452 292 E N -0.740 119.436 120.200 -0.039 0.000 2.206 292 E HA 0.189 4.539 4.350 0.000 0.000 0.195 292 E C 1.249 177.831 176.600 -0.031 0.000 0.935 292 E CA 0.851 57.234 56.400 -0.029 0.000 0.875 292 E CB 0.298 29.984 29.700 -0.023 0.000 0.841 292 E HN 0.255 nan 8.360 nan 0.000 0.477 293 G N -0.373 108.396 108.800 -0.051 0.000 2.421 293 G HA2 -0.144 3.816 3.960 0.000 0.000 0.188 293 G HA3 -0.144 3.816 3.960 0.000 0.000 0.188 293 G C 0.056 174.924 174.900 -0.054 0.000 1.001 293 G CA -0.350 44.715 45.100 -0.058 0.000 0.693 293 G HN -0.010 nan 8.290 nan 0.000 0.479 294 R N 0.151 120.639 120.500 -0.020 0.000 2.594 294 R HA 0.444 4.784 4.340 0.000 0.000 0.272 294 R C -0.375 175.931 176.300 0.010 0.000 1.074 294 R CA -0.328 55.805 56.100 0.055 0.000 1.105 294 R CB 0.176 30.498 30.300 0.037 0.000 1.008 294 R HN 0.248 nan 8.270 nan 0.000 0.472 295 Y N 1.906 122.189 120.300 -0.028 0.000 2.309 295 Y HA 0.013 4.563 4.550 0.000 0.000 0.327 295 Y C 1.853 177.733 175.900 -0.032 0.000 1.172 295 Y CA -0.312 57.775 58.100 -0.022 0.000 1.280 295 Y CB 0.464 38.912 38.460 -0.020 0.000 1.234 295 Y HN 0.347 nan 8.280 nan 0.000 0.512 296 I N 1.084 121.701 120.570 0.079 0.000 2.162 296 I HA -0.238 3.932 4.170 0.000 0.000 0.238 296 I C 1.866 177.901 176.117 -0.138 0.000 1.076 296 I CA 1.364 62.621 61.300 -0.072 0.000 1.353 296 I CB -1.201 36.701 38.000 -0.164 0.000 1.063 296 I HN 0.556 nan 8.210 nan 0.000 0.408 297 F N 1.158 121.065 119.950 -0.072 0.000 2.084 297 F HA 0.165 4.692 4.527 0.000 0.000 0.296 297 F C 1.540 177.294 175.800 -0.077 0.000 1.111 297 F CA 0.954 58.896 58.000 -0.097 0.000 1.224 297 F CB -0.777 38.144 39.000 -0.131 0.000 0.991 297 F HN 0.129 nan 8.300 nan 0.000 0.471 298 G N -0.948 107.936 108.800 0.139 0.000 2.739 298 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 298 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 298 G C -0.663 174.220 174.900 -0.029 0.000 1.444 298 G CA -0.441 44.673 45.100 0.024 0.000 1.144 298 G HN 0.326 nan 8.290 nan 0.000 0.550 299 G N 2.047 110.825 108.800 -0.037 0.000 2.299 299 G HA2 0.426 4.386 3.960 0.000 0.000 0.256 299 G HA3 0.426 4.386 3.960 0.000 0.000 0.256 299 G C -1.474 173.317 174.900 -0.182 0.000 1.259 299 G CA -0.872 44.177 45.100 -0.086 0.000 0.943 299 G HN 0.399 nan 8.290 nan 0.000 0.479 300 P HA -0.144 nan 4.420 nan 0.000 0.067 300 P C 0.527 177.730 177.300 -0.161 0.000 0.765 300 P CA 1.136 64.026 63.100 -0.349 0.000 0.964 300 P CB -0.339 31.111 31.700 -0.417 0.000 1.679 301 Q N -0.907 118.830 119.800 -0.105 0.000 1.893 301 Q HA 0.216 4.556 4.340 0.000 0.000 0.151 301 Q C 0.389 176.387 176.000 -0.004 0.000 0.546 301 Q CA -0.404 55.373 55.803 -0.044 0.000 0.832 301 Q CB 0.021 28.739 28.738 -0.034 0.000 1.005 301 Q HN 0.189 nan 8.270 nan 0.000 0.281 302 A N 1.807 124.626 122.820 -0.001 0.000 2.488 302 A HA 0.257 4.577 4.320 0.000 0.000 0.249 302 A C -0.346 177.275 177.584 0.061 0.000 1.083 302 A CA -0.118 51.943 52.037 0.041 0.000 0.768 302 A CB -0.354 18.659 19.000 0.022 0.000 1.017 302 A HN 0.328 nan 8.150 nan 0.000 0.496 303 F N 3.348 123.298 119.950 0.000 0.000 2.590 303 F HA 0.209 4.736 4.527 0.000 0.000 0.389 303 F C 1.130 176.952 175.800 0.036 0.000 1.049 303 F CA 0.790 58.798 58.000 0.013 0.000 1.199 303 F CB 0.334 39.349 39.000 0.024 0.000 1.058 303 F HN 0.526 nan 8.300 nan 0.000 0.556 304 T N 6.307 120.442 114.554 -0.699 0.000 2.754 304 T HA 0.210 4.560 4.350 0.000 0.000 0.282 304 T C 0.142 174.274 174.700 -0.948 0.000 0.923 304 T CA -0.235 61.503 62.100 -0.603 0.000 1.164 304 T CB -0.895 67.762 68.868 -0.353 0.000 0.873 304 T HN 0.808 nan 8.240 nan 0.000 0.537 305 S N 5.299 120.690 115.700 -0.515 0.000 2.564 305 S HA 0.199 4.669 4.470 0.000 0.000 0.278 305 S C 0.405 175.029 174.600 0.039 0.000 1.333 305 S CA -0.974 57.084 58.200 -0.237 0.000 1.048 305 S CB 0.433 63.620 63.200 -0.021 0.000 0.900 305 S HN 0.741 nan 8.310 nan 0.000 0.505 306 N N 2.561 121.317 118.700 0.093 0.000 2.605 306 N HA 0.247 4.988 4.740 0.000 0.000 0.282 306 N C -0.741 174.723 175.510 -0.075 0.000 1.206 306 N CA 0.336 53.378 53.050 -0.015 0.000 1.074 306 N CB -0.664 37.697 38.487 -0.210 0.000 1.434 306 N HN 0.610 nan 8.380 nan 0.000 0.506 307 I N 1.121 121.744 120.570 0.087 0.000 2.644 307 I HA 0.316 4.486 4.170 0.000 0.000 0.291 307 I C -0.568 175.683 176.117 0.225 0.000 1.180 307 I CA -0.355 61.005 61.300 0.100 0.000 1.040 307 I CB 1.962 40.019 38.000 0.094 0.000 1.255 307 I HN -0.008 nan 8.210 nan 0.000 0.422 308 M N 5.684 125.406 119.600 0.202 0.000 2.151 308 M HA 0.264 4.744 4.480 0.000 0.000 0.290 308 M C -1.367 175.112 176.300 0.299 0.000 0.965 308 M CA -0.302 55.147 55.300 0.248 0.000 0.930 308 M CB 1.580 34.452 32.600 0.453 0.000 1.560 308 M HN 0.671 nan 8.290 nan 0.000 0.438 309 W N 2.049 123.423 121.300 0.124 0.000 5.770 309 W HA -0.169 4.491 4.660 0.000 0.000 0.389 309 W C 1.051 177.612 176.519 0.069 0.000 1.469 309 W CA 1.084 58.473 57.345 0.073 0.000 0.975 309 W CB -2.413 27.091 29.460 0.072 0.000 2.622 309 W HN 1.131 nan 8.180 nan 0.000 1.500 310 G N -0.738 108.169 108.800 0.179 0.000 2.198 310 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 310 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 310 G C -0.166 174.820 174.900 0.143 0.000 1.025 310 G CA 0.075 45.257 45.100 0.137 0.000 0.769 310 G HN 0.517 nan 8.290 nan 0.000 0.507 311 L N -0.336 120.986 121.223 0.166 0.000 2.386 311 L HA 0.462 4.802 4.340 0.000 0.000 0.271 311 L C -2.280 174.642 176.870 0.087 0.000 0.993 311 L CA -2.496 52.431 54.840 0.144 0.000 0.819 311 L CB 2.489 44.665 42.059 0.195 0.000 1.294 311 L HN -0.165 nan 8.230 nan 0.000 0.414 312 P HA 0.093 nan 4.420 nan 0.000 0.268 312 P C -1.122 176.133 177.300 -0.075 0.000 1.205 312 P CA -0.151 62.941 63.100 -0.014 0.000 0.771 312 P CB 0.846 32.544 31.700 -0.003 0.000 0.858 313 V N 3.608 123.395 119.914 -0.211 0.000 2.443 313 V HA 0.283 4.403 4.120 0.000 0.000 0.293 313 V C 0.041 175.899 176.094 -0.394 0.000 1.021 313 V CA -0.854 61.226 62.300 -0.365 0.000 0.848 313 V CB 1.719 33.081 31.823 -0.767 0.000 0.998 313 V HN 0.348 nan 8.190 nan 0.000 0.424 314 V N 3.388 123.137 119.914 -0.274 0.000 2.333 314 V HA 0.615 4.735 4.120 0.000 0.000 0.274 314 V C -2.693 173.282 176.094 -0.199 0.000 1.028 314 V CA -2.414 59.752 62.300 -0.223 0.000 0.851 314 V CB 1.008 32.724 31.823 -0.178 0.000 1.000 314 V HN 0.684 nan 8.190 nan 0.000 0.456 315 P HA 0.489 nan 4.420 nan 0.000 0.291 315 P C -0.394 176.885 177.300 -0.036 0.000 1.340 315 P CA 0.219 63.270 63.100 -0.082 0.000 0.799 315 P CB 1.098 32.790 31.700 -0.014 0.000 0.917 316 T N 3.051 117.585 114.554 -0.033 0.000 2.861 316 T HA 0.205 4.555 4.350 0.000 0.000 0.287 316 T C 1.133 175.823 174.700 -0.017 0.000 1.003 316 T CA -0.755 61.325 62.100 -0.033 0.000 0.977 316 T CB 1.709 70.540 68.868 -0.063 0.000 0.996 316 T HN 0.207 nan 8.240 nan 0.000 0.448 317 K N 1.617 122.010 120.400 -0.011 0.000 2.160 317 K HA -0.147 4.173 4.320 0.000 0.000 0.206 317 K C 2.403 178.994 176.600 -0.015 0.000 1.047 317 K CA 1.297 57.581 56.287 -0.006 0.000 0.930 317 K CB -0.225 32.274 32.500 -0.001 0.000 0.720 317 K HN 0.624 nan 8.250 nan 0.000 0.450 318 A N 1.572 124.374 122.820 -0.029 0.000 1.917 318 A HA -0.208 4.112 4.320 0.000 0.000 0.219 318 A C 1.486 179.057 177.584 -0.023 0.000 1.182 318 A CA 1.138 53.155 52.037 -0.033 0.000 0.633 318 A CB -0.401 18.570 19.000 -0.048 0.000 0.819 318 A HN 0.278 nan 8.150 nan 0.000 0.448 319 Q N 0.532 120.320 119.800 -0.019 0.000 2.286 319 Q HA 0.501 4.841 4.340 0.000 0.000 0.265 319 Q C -0.064 175.933 176.000 -0.005 0.000 1.080 319 Q CA 0.446 56.245 55.803 -0.008 0.000 0.906 319 Q CB 0.145 28.885 28.738 0.003 0.000 1.227 319 Q HN 0.522 nan 8.270 nan 0.000 0.409 320 A N 3.780 126.596 122.820 -0.006 0.000 2.483 320 A HA 0.517 4.837 4.320 0.000 0.000 0.238 320 A C 0.097 177.672 177.584 -0.015 0.000 1.070 320 A CA 0.167 52.200 52.037 -0.008 0.000 0.770 320 A CB -0.034 18.963 19.000 -0.005 0.000 1.008 320 A HN 0.984 nan 8.150 nan 0.000 0.497 321 A N 0.821 123.626 122.820 -0.025 0.000 2.483 321 A HA 0.489 4.809 4.320 0.000 0.000 0.238 321 A C 1.679 179.224 177.584 -0.066 0.000 1.070 321 A CA 0.768 52.771 52.037 -0.056 0.000 0.770 321 A CB -0.615 18.358 19.000 -0.044 0.000 1.008 321 A HN 2.775 nan 8.150 nan 0.000 0.497 322 G N 1.032 109.738 108.800 -0.156 0.000 2.205 322 G HA2 -0.196 3.764 3.960 0.000 0.000 0.261 322 G HA3 -0.196 3.764 3.960 0.000 0.000 0.261 322 G C 0.409 175.321 174.900 0.020 0.000 0.980 322 G CA 0.792 45.821 45.100 -0.119 0.000 0.632 322 G HN 1.339 nan 8.290 nan 0.000 0.533 323 T N 0.285 114.854 114.554 0.025 0.000 2.932 323 T HA 0.772 5.122 4.350 0.000 0.000 0.289 323 T C -0.457 174.395 174.700 0.254 0.000 1.039 323 T CA 0.199 62.379 62.100 0.134 0.000 1.024 323 T CB 2.078 70.966 68.868 0.033 0.000 1.090 323 T HN 1.187 nan 8.240 nan 0.000 0.496 324 F N -1.625 118.383 119.950 0.096 0.000 2.713 324 F HA 0.786 5.313 4.527 0.000 0.000 0.311 324 F C -1.234 174.640 175.800 0.123 0.000 1.141 324 F CA -0.957 57.121 58.000 0.129 0.000 0.939 324 F CB 1.274 40.443 39.000 0.281 0.000 1.325 324 F HN 0.465 nan 8.300 nan 0.000 0.453 325 T N 1.866 116.559 114.554 0.232 0.000 2.916 325 T HA 0.711 5.061 4.350 0.000 0.000 0.298 325 T C -1.483 173.444 174.700 0.378 0.000 1.031 325 T CA -0.697 61.511 62.100 0.179 0.000 0.993 325 T CB 1.960 70.928 68.868 0.167 0.000 1.045 325 T HN 0.683 nan 8.240 nan 0.000 0.454 326 V N 1.166 121.283 119.914 0.338 0.000 2.888 326 V HA 1.013 5.133 4.120 0.000 0.000 0.309 326 V C 0.230 176.314 176.094 -0.017 0.000 1.114 326 V CA -0.519 61.967 62.300 0.309 0.000 0.940 326 V CB 1.972 33.967 31.823 0.285 0.000 1.021 326 V HN 1.268 nan 8.190 nan 0.000 0.426 327 G N 1.513 110.092 108.800 -0.369 0.000 2.349 327 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 327 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 327 G C -0.156 174.254 174.900 -0.817 0.000 1.380 327 G CA -0.001 44.637 45.100 -0.769 0.000 0.811 327 G HN 1.130 nan 8.290 nan 0.000 0.519 328 G N -0.273 108.186 108.800 -0.568 0.000 3.741 328 G HA2 0.432 4.392 3.960 0.000 0.000 0.263 328 G HA3 0.432 4.392 3.960 0.000 0.000 0.263 328 G C 0.920 175.658 174.900 -0.269 0.000 1.175 328 G CA -0.214 44.711 45.100 -0.291 0.000 1.642 328 G HN 0.421 nan 8.290 nan 0.000 0.644 329 F N 1.300 121.234 119.950 -0.027 0.000 2.141 329 F HA -0.283 4.244 4.527 0.000 0.000 0.300 329 F C 2.682 178.443 175.800 -0.064 0.000 1.079 329 F CA 1.421 59.391 58.000 -0.051 0.000 1.264 329 F CB -0.019 38.959 39.000 -0.037 0.000 1.011 329 F HN 0.436 nan 8.300 nan 0.000 0.487 330 D N 1.267 121.745 120.400 0.130 0.000 2.315 330 D HA -0.250 4.390 4.640 0.000 0.000 0.211 330 D C 1.221 177.535 176.300 0.022 0.000 0.977 330 D CA 1.927 55.967 54.000 0.066 0.000 0.894 330 D CB -0.437 40.405 40.800 0.070 0.000 0.910 330 D HN 0.592 nan 8.370 nan 0.000 0.490 331 M N -4.509 115.085 119.600 -0.010 0.000 4.661 331 M HA 0.577 5.057 4.480 0.000 0.000 0.587 331 M C 0.511 176.745 176.300 -0.110 0.000 2.069 331 M CA -0.280 55.007 55.300 -0.022 0.000 0.537 331 M CB 0.966 33.591 32.600 0.042 0.000 1.487 331 M HN -0.097 nan 8.290 nan 0.000 0.625 332 A N 0.503 123.223 122.820 -0.167 0.000 1.993 332 A HA 0.642 4.962 4.320 0.000 0.000 0.207 332 A C 0.801 178.248 177.584 -0.227 0.000 1.224 332 A CA 0.577 52.477 52.037 -0.229 0.000 0.749 332 A CB 0.383 19.224 19.000 -0.265 0.000 0.884 332 A HN 0.443 nan 8.150 nan 0.000 0.467 333 S N -1.286 114.259 115.700 -0.258 0.000 2.564 333 S HA 0.586 5.056 4.470 0.000 0.000 0.274 333 S C -0.956 173.380 174.600 -0.440 0.000 1.124 333 S CA -0.577 57.374 58.200 -0.413 0.000 0.869 333 S CB 1.838 64.938 63.200 -0.168 0.000 1.105 333 S HN 0.494 nan 8.310 nan 0.000 0.472 334 Q N 1.206 120.687 119.800 -0.531 0.000 2.372 334 Q HA 0.695 5.035 4.340 0.000 0.000 0.273 334 Q C -1.908 173.922 176.000 -0.283 0.000 1.078 334 Q CA -0.654 54.914 55.803 -0.392 0.000 0.806 334 Q CB 1.679 30.184 28.738 -0.388 0.000 1.332 334 Q HN 0.491 nan 8.270 nan 0.000 0.435 335 V N 3.589 123.304 119.914 -0.332 0.000 2.383 335 V HA 0.366 4.486 4.120 0.000 0.000 0.275 335 V C -1.145 174.765 176.094 -0.307 0.000 1.036 335 V CA -0.326 61.852 62.300 -0.204 0.000 0.889 335 V CB 0.627 32.356 31.823 -0.156 0.000 0.985 335 V HN 0.699 nan 8.190 nan 0.000 0.459 336 W N 3.027 124.307 121.300 -0.032 0.000 2.361 336 W HA 0.451 5.111 4.660 0.000 0.000 0.314 336 W C 0.073 176.585 176.519 -0.011 0.000 1.041 336 W CA -0.623 56.718 57.345 -0.007 0.000 1.241 336 W CB 0.899 30.367 29.460 0.013 0.000 1.279 336 W HN 0.476 nan 8.180 nan 0.000 0.436 337 D N 3.200 123.695 120.400 0.159 0.000 2.316 337 D HA 0.066 4.706 4.640 0.000 0.000 0.245 337 D C 1.231 177.603 176.300 0.120 0.000 1.171 337 D CA -0.137 53.922 54.000 0.098 0.000 0.856 337 D CB 1.691 42.513 40.800 0.038 0.000 1.090 337 D HN 0.300 nan 8.370 nan 0.000 0.476 338 R N 3.242 123.800 120.500 0.095 0.000 2.075 338 R HA 0.138 4.478 4.340 0.000 0.000 0.220 338 R C 0.330 176.661 176.300 0.052 0.000 1.118 338 R CA 0.933 57.078 56.100 0.075 0.000 0.986 338 R CB 0.296 30.629 30.300 0.055 0.000 0.884 338 R HN 0.472 nan 8.270 nan 0.000 0.439 339 M N 1.341 120.966 119.600 0.041 0.000 2.271 339 M HA 0.297 4.777 4.480 0.000 0.000 0.285 339 M C -1.672 174.643 176.300 0.025 0.000 1.059 339 M CA -0.763 54.555 55.300 0.031 0.000 0.940 339 M CB 1.860 34.476 32.600 0.026 0.000 1.636 339 M HN 0.040 nan 8.290 nan 0.000 0.460 340 D N 3.085 123.498 120.400 0.022 0.000 2.382 340 D HA 0.260 4.900 4.640 0.000 0.000 0.240 340 D C 0.100 176.409 176.300 0.016 0.000 1.146 340 D CA 0.173 54.182 54.000 0.015 0.000 0.897 340 D CB 1.065 41.873 40.800 0.013 0.000 1.197 340 D HN 0.770 nan 8.370 nan 0.000 0.432 341 A N 1.901 124.729 122.820 0.012 0.000 2.548 341 A HA 0.325 4.645 4.320 0.000 0.000 0.247 341 A C 0.314 177.913 177.584 0.025 0.000 1.067 341 A CA 0.341 52.389 52.037 0.017 0.000 0.757 341 A CB -0.018 18.989 19.000 0.011 0.000 0.996 341 A HN 0.471 nan 8.150 nan 0.000 0.504 342 T N 0.950 115.524 114.554 0.033 0.000 2.887 342 T HA 0.619 4.969 4.350 0.000 0.000 0.292 342 T C -0.816 173.912 174.700 0.045 0.000 1.087 342 T CA -0.513 61.608 62.100 0.034 0.000 1.009 342 T CB 1.777 70.662 68.868 0.029 0.000 1.203 342 T HN 0.583 nan 8.240 nan 0.000 0.518 343 V N 1.857 121.794 119.914 0.039 0.000 2.488 343 V HA 0.433 4.554 4.120 0.000 0.000 0.293 343 V C -0.634 175.481 176.094 0.036 0.000 1.027 343 V CA -0.756 61.570 62.300 0.043 0.000 0.862 343 V CB 1.431 33.276 31.823 0.036 0.000 1.008 343 V HN 0.840 nan 8.190 nan 0.000 0.428 344 E N 3.074 123.297 120.200 0.039 0.000 2.227 344 E HA 0.764 5.114 4.350 0.000 0.000 0.268 344 E C -1.362 175.257 176.600 0.031 0.000 0.907 344 E CA -0.819 55.598 56.400 0.029 0.000 0.786 344 E CB 3.004 32.717 29.700 0.022 0.000 1.191 344 E HN 0.427 nan 8.360 nan 0.000 0.411 345 V N 1.792 121.721 119.914 0.024 0.000 2.483 345 V HA 0.343 4.463 4.120 0.000 0.000 0.297 345 V C -0.364 175.740 176.094 0.017 0.000 1.027 345 V CA -0.673 61.644 62.300 0.027 0.000 0.855 345 V CB 1.631 33.473 31.823 0.031 0.000 0.995 345 V HN 0.610 nan 8.190 nan 0.000 0.424 346 S N 3.875 119.583 115.700 0.012 0.000 2.593 346 S HA 0.602 5.072 4.470 0.000 0.000 0.297 346 S C 0.546 175.157 174.600 0.019 0.000 1.112 346 S CA -0.622 57.578 58.200 0.001 0.000 1.043 346 S CB 1.656 64.842 63.200 -0.024 0.000 1.054 346 S HN 0.676 nan 8.310 nan 0.000 0.516 347 R N 1.365 121.878 120.500 0.021 0.000 2.419 347 R HA 0.276 4.616 4.340 0.000 0.000 0.235 347 R C 0.187 176.535 176.300 0.080 0.000 0.899 347 R CA 0.412 56.550 56.100 0.062 0.000 1.048 347 R CB 0.222 30.564 30.300 0.071 0.000 1.182 347 R HN 0.742 nan 8.270 nan 0.000 0.544 348 E N 0.288 120.493 120.200 0.009 0.000 2.603 348 E HA 0.018 4.368 4.350 0.000 0.000 0.211 348 E C -0.735 175.858 176.600 -0.012 0.000 0.995 348 E CA -0.168 56.223 56.400 -0.015 0.000 0.990 348 E CB 0.552 30.178 29.700 -0.124 0.000 1.036 348 E HN 0.057 nan 8.360 nan 0.000 0.475 349 D N 1.684 122.073 120.400 -0.019 0.000 2.389 349 D HA -0.011 4.629 4.640 0.000 0.000 0.263 349 D C 0.370 176.642 176.300 -0.046 0.000 1.255 349 D CA 0.408 54.372 54.000 -0.059 0.000 0.914 349 D CB 0.210 40.946 40.800 -0.106 0.000 1.116 349 D HN 0.046 nan 8.370 nan 0.000 0.502 350 R N 2.516 122.989 120.500 -0.045 0.000 3.835 350 R HA -0.272 4.068 4.340 0.000 0.000 0.455 350 R C 1.064 177.374 176.300 0.018 0.000 0.241 350 R CA 1.436 57.520 56.100 -0.027 0.000 1.439 350 R CB -1.333 28.933 30.300 -0.055 0.000 0.987 350 R HN 0.524 nan 8.270 nan 0.000 0.570 351 D N 0.671 121.083 120.400 0.019 0.000 2.108 351 D HA -0.153 4.487 4.640 0.000 0.000 0.190 351 D C 1.301 177.643 176.300 0.070 0.000 0.995 351 D CA 1.970 55.995 54.000 0.042 0.000 0.834 351 D CB -0.516 40.302 40.800 0.029 0.000 0.967 351 D HN 0.342 nan 8.370 nan 0.000 0.446 352 N N 0.031 118.764 118.700 0.056 0.000 1.555 352 N HA -0.321 4.419 4.740 0.000 0.000 0.117 352 N C 1.354 176.927 175.510 0.106 0.000 0.205 352 N CA 1.888 54.982 53.050 0.074 0.000 1.226 352 N CB -1.308 37.221 38.487 0.070 0.000 0.869 352 N HN 0.212 nan 8.380 nan 0.000 1.086 353 F N 0.951 120.898 119.950 -0.006 0.000 2.154 353 F HA -0.117 4.410 4.527 0.000 0.000 0.301 353 F C 1.974 177.774 175.800 -0.000 0.000 1.087 353 F CA 1.339 59.337 58.000 -0.004 0.000 1.274 353 F CB -0.231 38.764 39.000 -0.008 0.000 1.009 353 F HN 0.039 nan 8.300 nan 0.000 0.485 354 V N -0.474 119.396 119.914 -0.072 0.000 3.406 354 V HA -0.075 4.045 4.120 0.000 0.000 0.263 354 V C 1.610 177.637 176.094 -0.112 0.000 1.172 354 V CA 1.175 63.380 62.300 -0.158 0.000 1.140 354 V CB -0.527 31.280 31.823 -0.028 0.000 0.784 354 V HN 0.223 nan 8.190 nan 0.000 0.467 355 K N 0.054 120.417 120.400 -0.061 0.000 2.373 355 K HA 0.245 4.565 4.320 0.000 0.000 0.202 355 K C -0.061 176.514 176.600 -0.041 0.000 1.025 355 K CA -0.186 56.079 56.287 -0.036 0.000 1.115 355 K CB 0.278 32.779 32.500 0.002 0.000 0.858 355 K HN 0.374 nan 8.250 nan 0.000 0.525 356 N N 1.386 120.041 118.700 -0.075 0.000 2.714 356 N HA -0.206 4.534 4.740 0.000 0.000 0.253 356 N C -0.757 174.751 175.510 -0.004 0.000 1.024 356 N CA 0.876 53.891 53.050 -0.059 0.000 0.726 356 N CB -0.770 37.677 38.487 -0.066 0.000 0.908 356 N HN 0.202 nan 8.380 nan 0.000 0.542 357 M N 0.496 120.110 119.600 0.024 0.000 2.724 357 M HA 0.659 5.139 4.480 0.000 0.000 0.310 357 M C -1.078 175.260 176.300 0.064 0.000 1.217 357 M CA -0.762 54.566 55.300 0.048 0.000 0.894 357 M CB 1.762 34.398 32.600 0.059 0.000 1.719 357 M HN 0.195 nan 8.290 nan 0.000 0.479 358 L N 1.003 122.267 121.223 0.069 0.000 2.439 358 L HA 0.617 4.957 4.340 0.000 0.000 0.270 358 L C -1.244 175.677 176.870 0.085 0.000 0.972 358 L CA 0.164 55.046 54.840 0.069 0.000 0.836 358 L CB 2.175 44.269 42.059 0.059 0.000 1.255 358 L HN 0.699 nan 8.230 nan 0.000 0.404 359 T N 6.033 120.634 114.554 0.077 0.000 2.749 359 T HA 0.559 4.910 4.350 0.000 0.000 0.287 359 T C -0.152 174.606 174.700 0.097 0.000 0.970 359 T CA -0.244 61.921 62.100 0.108 0.000 0.980 359 T CB 0.501 69.390 68.868 0.034 0.000 0.924 359 T HN 0.258 nan 8.240 nan 0.000 0.456 360 I N 4.449 125.095 120.570 0.128 0.000 2.336 360 I HA 0.444 4.614 4.170 0.000 0.000 0.292 360 I C -0.254 175.938 176.117 0.125 0.000 0.991 360 I CA -0.836 60.517 61.300 0.090 0.000 1.227 360 I CB 1.241 39.271 38.000 0.051 0.000 1.366 360 I HN 0.413 nan 8.210 nan 0.000 0.466 361 L N 7.157 128.440 121.223 0.101 0.000 2.354 361 L HA 0.625 4.965 4.340 0.000 0.000 0.269 361 L C -1.033 175.906 176.870 0.114 0.000 1.005 361 L CA -0.205 54.715 54.840 0.134 0.000 0.819 361 L CB 1.871 43.992 42.059 0.105 0.000 1.311 361 L HN 0.763 nan 8.230 nan 0.000 0.423 362 C N 5.187 124.589 119.300 0.171 0.000 2.571 362 C HA 0.723 5.183 4.460 0.000 0.000 0.343 362 C C -0.683 174.420 174.990 0.188 0.000 1.082 362 C CA -0.277 58.846 59.018 0.176 0.000 1.339 362 C CB 0.050 27.924 27.740 0.224 0.000 1.893 362 C HN 0.982 nan 8.230 nan 0.000 0.445 363 E N 3.545 123.811 120.200 0.109 0.000 2.339 363 E HA 0.802 5.152 4.350 0.000 0.000 0.262 363 E C -1.227 175.398 176.600 0.041 0.000 0.934 363 E CA -0.660 55.785 56.400 0.075 0.000 0.802 363 E CB 2.273 32.015 29.700 0.069 0.000 1.275 363 E HN 0.670 nan 8.360 nan 0.000 0.427 364 E N 0.460 120.674 120.200 0.024 0.000 2.381 364 E HA 0.248 4.598 4.350 0.000 0.000 0.286 364 E C -1.483 175.125 176.600 0.012 0.000 0.960 364 E CA -0.708 55.700 56.400 0.013 0.000 0.793 364 E CB 1.673 31.371 29.700 -0.004 0.000 1.225 364 E HN 0.496 nan 8.360 nan 0.000 0.420 365 R N 4.319 124.830 120.500 0.018 0.000 2.288 365 R HA 0.480 4.820 4.340 0.000 0.000 0.326 365 R C -0.326 175.992 176.300 0.030 0.000 0.959 365 R CA -0.454 55.660 56.100 0.022 0.000 0.834 365 R CB 0.908 31.223 30.300 0.025 0.000 1.157 365 R HN 0.395 nan 8.270 nan 0.000 0.470 366 L N 1.099 122.338 121.223 0.027 0.000 2.299 366 L HA 0.877 5.217 4.340 0.000 0.000 0.268 366 L C -0.280 176.623 176.870 0.056 0.000 1.012 366 L CA -1.183 53.681 54.840 0.040 0.000 0.816 366 L CB 1.967 44.036 42.059 0.017 0.000 1.355 366 L HN 0.655 nan 8.230 nan 0.000 0.457 367 A N 1.758 124.629 122.820 0.085 0.000 2.512 367 A HA 0.510 4.830 4.320 0.000 0.000 0.290 367 A C -1.781 175.883 177.584 0.133 0.000 1.041 367 A CA -0.342 51.754 52.037 0.099 0.000 0.911 367 A CB 1.094 20.162 19.000 0.114 0.000 1.407 367 A HN 0.407 nan 8.150 nan 0.000 0.398 368 L N 2.772 124.031 121.223 0.059 0.000 2.282 368 L HA 0.859 5.199 4.340 0.000 0.000 0.288 368 L C 0.315 177.156 176.870 -0.048 0.000 1.033 368 L CA 0.148 54.978 54.840 -0.017 0.000 0.807 368 L CB 1.269 43.275 42.059 -0.088 0.000 1.209 368 L HN 1.040 nan 8.230 nan 0.000 0.423 369 A N 3.905 126.700 122.820 -0.041 0.000 2.294 369 A HA 0.672 4.992 4.320 0.000 0.000 0.330 369 A C -0.829 176.583 177.584 -0.287 0.000 1.133 369 A CA -0.441 51.630 52.037 0.057 0.000 0.836 369 A CB 0.542 19.790 19.000 0.414 0.000 1.190 369 A HN 0.796 nan 8.150 nan 0.000 0.492 370 H N 1.838 121.045 119.070 0.228 0.000 2.607 370 H HA 0.212 4.768 4.556 0.000 0.000 0.248 370 H C -0.141 175.317 175.328 0.218 0.000 1.355 370 H CA -0.215 55.900 56.048 0.111 0.000 1.524 370 H CB 0.163 29.988 29.762 0.105 0.000 1.563 370 H HN 0.853 nan 8.280 nan 0.000 0.509 371 Y N 1.338 121.653 120.300 0.025 0.000 2.060 371 Y HA -0.109 4.441 4.550 0.000 0.000 0.276 371 Y C 0.824 176.644 175.900 -0.132 0.000 1.127 371 Y CA 0.415 58.401 58.100 -0.190 0.000 1.104 371 Y CB 0.318 38.636 38.460 -0.236 0.000 0.983 371 Y HN 0.002 nan 8.280 nan 0.000 0.483 372 R N 0.688 121.196 120.500 0.012 0.000 2.239 372 R HA 0.201 4.541 4.340 0.000 0.000 0.332 372 R C -2.312 173.937 176.300 -0.085 0.000 0.988 372 R CA -1.700 54.338 56.100 -0.103 0.000 0.859 372 R CB 0.973 31.072 30.300 -0.335 0.000 1.148 372 R HN 0.052 nan 8.270 nan 0.000 0.482 373 P HA -0.016 nan 4.420 nan 0.000 0.224 373 P C 0.508 177.759 177.300 -0.081 0.000 1.157 373 P CA 0.783 63.842 63.100 -0.068 0.000 0.799 373 P CB 0.522 32.192 31.700 -0.050 0.000 0.809 374 T N -0.491 114.022 114.554 -0.068 0.000 2.915 374 T HA -0.053 4.297 4.350 0.000 0.000 0.269 374 T C 1.597 176.250 174.700 -0.077 0.000 1.071 374 T CA 1.302 63.367 62.100 -0.057 0.000 1.132 374 T CB -0.623 68.231 68.868 -0.022 0.000 0.878 374 T HN 0.053 nan 8.240 nan 0.000 0.479 375 A N 0.823 123.566 122.820 -0.128 0.000 2.359 375 A HA 0.479 4.799 4.320 0.000 0.000 0.240 375 A C 0.427 177.876 177.584 -0.225 0.000 1.306 375 A CA -0.090 51.847 52.037 -0.168 0.000 0.898 375 A CB -0.497 18.331 19.000 -0.287 0.000 0.956 375 A HN 0.510 nan 8.150 nan 0.000 0.497 376 I N 0.949 121.418 120.570 -0.167 0.000 2.571 376 I HA 0.379 4.549 4.170 0.000 0.000 0.289 376 I C -1.232 174.839 176.117 -0.076 0.000 1.115 376 I CA -0.631 60.571 61.300 -0.163 0.000 1.045 376 I CB 2.030 39.957 38.000 -0.122 0.000 1.238 376 I HN -0.055 nan 8.210 nan 0.000 0.424 377 I N 5.270 125.820 120.570 -0.034 0.000 2.569 377 I HA 0.502 4.672 4.170 0.000 0.000 0.296 377 I C -0.402 175.667 176.117 -0.079 0.000 1.028 377 I CA -0.740 60.559 61.300 -0.001 0.000 1.082 377 I CB 1.910 39.973 38.000 0.104 0.000 1.264 377 I HN 0.578 nan 8.210 nan 0.000 0.429 378 K N 2.981 123.285 120.400 -0.161 0.000 2.443 378 K HA 0.770 5.090 4.320 0.000 0.000 0.252 378 K C -0.819 175.507 176.600 -0.457 0.000 0.933 378 K CA -0.390 55.682 56.287 -0.358 0.000 0.792 378 K CB 2.744 35.135 32.500 -0.181 0.000 1.185 378 K HN 0.928 nan 8.250 nan 0.000 0.425 379 G N 0.752 108.959 108.800 -0.987 0.000 2.827 379 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 379 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 379 G C -1.477 173.334 174.900 -0.148 0.000 1.362 379 G CA -0.478 44.290 45.100 -0.553 0.000 0.809 379 G HN 0.416 nan 8.290 nan 0.000 0.522 380 T N 0.570 115.259 114.554 0.224 0.000 2.928 380 T HA 0.430 4.780 4.350 0.000 0.000 0.296 380 T C -1.258 173.705 174.700 0.439 0.000 1.000 380 T CA -0.275 62.043 62.100 0.363 0.000 0.989 380 T CB 1.191 70.174 68.868 0.191 0.000 1.005 380 T HN 0.265 nan 8.240 nan 0.000 0.442 381 F N 2.212 122.251 119.950 0.148 0.000 2.506 381 F HA 0.178 4.705 4.527 0.000 0.000 0.369 381 F C 1.667 177.505 175.800 0.064 0.000 1.114 381 F CA -0.544 57.492 58.000 0.061 0.000 1.121 381 F CB 0.218 39.234 39.000 0.026 0.000 1.104 381 F HN 0.485 nan 8.300 nan 0.000 0.564 382 S N 1.216 117.029 115.700 0.187 0.000 2.851 382 S HA -0.008 4.462 4.470 0.000 0.000 0.227 382 S C 0.960 175.630 174.600 0.117 0.000 0.958 382 S CA -0.172 58.111 58.200 0.139 0.000 0.990 382 S CB -0.633 62.634 63.200 0.112 0.000 0.790 382 S HN 0.665 nan 8.310 nan 0.000 0.509 383 S N 0.000 115.787 115.700 0.145 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.268 58.200 0.113 0.000 1.107 383 S CB 0.000 63.285 63.200 0.142 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517