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 1lv7_1_A DATA FIRST_RESID 144 DATA SEQUENCE MLTEDQIKTT FADVAGCDEA KEEVAELVEY LREPSRFXXX XXKIPKGVLM DATA SEQUENCE VGPPGTGKTL LAKAIAGEAK VPFFTISGSD FVEMFVGVGA SRVRDMFEQA DATA SEQUENCE KKAAPCIIFI DEIDAVGRQR GAGLGGGHDE REQTLNQMLV EMDGFEGNEG DATA SEQUENCE IIVIAATNRP DVLDPALLRP GRFDRQVVVG LPDVRGREQI LKVHMRRVPL DATA SEQUENCE APDIDAAIIA RGTPGFSGAD LANLVNEAAL FAARGNKRVV SMVEFEKAKD DATA SEQUENCE KIMMGL 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 144 M HA 0.000 nan 4.480 nan 0.000 0.227 144 M C 0.000 176.309 176.300 0.015 0.000 1.140 144 M CA 0.000 55.306 55.300 0.011 0.000 0.988 144 M CB 0.000 32.604 32.600 0.007 0.000 1.302 145 L N 4.097 125.323 121.223 0.005 0.000 2.272 145 L HA 0.915 5.255 4.340 -0.000 0.000 0.289 145 L C -0.479 176.428 176.870 0.062 0.000 1.032 145 L CA 0.429 55.271 54.840 0.003 0.000 0.810 145 L CB 1.353 43.372 42.059 -0.066 0.000 1.205 145 L HN 0.916 nan 8.230 nan 0.000 0.422 146 T N 1.047 115.664 114.554 0.104 0.000 2.940 146 T HA 0.658 5.008 4.350 -0.000 0.000 0.288 146 T C -0.586 174.234 174.700 0.200 0.000 1.045 146 T CA -0.785 61.390 62.100 0.125 0.000 1.018 146 T CB 1.706 70.629 68.868 0.090 0.000 1.151 146 T HN 0.696 nan 8.240 nan 0.000 0.529 147 E N 0.255 120.531 120.200 0.126 0.000 2.256 147 E HA 0.336 4.686 4.350 -0.000 0.000 0.268 147 E C -1.400 175.197 176.600 -0.004 0.000 0.877 147 E CA -0.759 55.633 56.400 -0.014 0.000 0.757 147 E CB 1.462 31.102 29.700 -0.099 0.000 1.183 147 E HN 0.616 nan 8.360 nan 0.000 0.418 148 D N 3.017 123.426 120.400 0.016 0.000 2.425 148 D HA 0.012 4.652 4.640 -0.000 0.000 0.247 148 D C 0.494 176.771 176.300 -0.038 0.000 1.147 148 D CA 0.310 54.320 54.000 0.017 0.000 0.879 148 D CB 1.044 41.865 40.800 0.035 0.000 1.179 148 D HN 0.359 nan 8.370 nan 0.000 0.456 149 Q N 1.320 121.101 119.800 -0.032 0.000 2.319 149 Q HA 0.262 4.602 4.340 -0.000 0.000 0.209 149 Q C 0.102 176.078 176.000 -0.041 0.000 0.884 149 Q CA 0.164 55.946 55.803 -0.036 0.000 0.938 149 Q CB 1.053 29.778 28.738 -0.022 0.000 1.098 149 Q HN 0.511 nan 8.270 nan 0.000 0.517 150 I N 1.498 122.039 120.570 -0.048 0.000 2.498 150 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 150 I C 0.037 176.112 176.117 -0.071 0.000 1.032 150 I CA -0.908 60.360 61.300 -0.053 0.000 1.073 150 I CB 2.106 40.078 38.000 -0.047 0.000 1.251 150 I HN -0.170 nan 8.210 nan 0.000 0.426 151 K N 4.849 125.207 120.400 -0.070 0.000 2.326 151 K HA 0.305 4.625 4.320 -0.000 0.000 0.275 151 K C -0.869 175.675 176.600 -0.094 0.000 1.018 151 K CA 0.130 56.367 56.287 -0.084 0.000 0.962 151 K CB 0.834 33.290 32.500 -0.073 0.000 0.953 151 K HN 0.571 nan 8.250 nan 0.000 0.475 152 T N 3.007 117.487 114.554 -0.122 0.000 2.829 152 T HA 0.326 4.676 4.350 -0.000 0.000 0.280 152 T C -0.391 174.239 174.700 -0.116 0.000 0.999 152 T CA -0.692 61.337 62.100 -0.118 0.000 0.983 152 T CB 1.573 70.340 68.868 -0.169 0.000 0.968 152 T HN 0.832 nan 8.240 nan 0.000 0.446 153 T N -0.787 113.717 114.554 -0.083 0.000 2.773 153 T HA 0.565 4.915 4.350 -0.000 0.000 0.278 153 T C 0.510 175.224 174.700 0.023 0.000 1.011 153 T CA -0.788 61.241 62.100 -0.118 0.000 1.014 153 T CB 0.569 69.367 68.868 -0.117 0.000 1.293 153 T HN 0.152 nan 8.240 nan 0.000 0.554 154 F N 0.652 120.588 119.950 -0.024 0.000 2.333 154 F HA 0.186 4.713 4.527 -0.000 0.000 0.300 154 F C 2.860 178.647 175.800 -0.022 0.000 1.083 154 F CA 0.446 58.435 58.000 -0.018 0.000 1.395 154 F CB -1.529 37.467 39.000 -0.007 0.000 1.056 154 F HN 0.782 nan 8.300 nan 0.000 0.529 155 A N -0.352 122.556 122.820 0.147 0.000 2.070 155 A HA -0.160 4.159 4.320 -0.000 0.000 0.220 155 A C 1.773 179.381 177.584 0.040 0.000 1.159 155 A CA 1.768 53.847 52.037 0.069 0.000 0.656 155 A CB -0.577 18.443 19.000 0.034 0.000 0.800 155 A HN 0.252 nan 8.150 nan 0.000 0.453 156 D N -0.789 119.636 120.400 0.042 0.000 2.340 156 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 156 D C -0.214 176.101 176.300 0.025 0.000 1.039 156 D CA 0.379 54.389 54.000 0.018 0.000 0.866 156 D CB 0.447 41.245 40.800 -0.003 0.000 0.913 156 D HN 0.166 nan 8.370 nan 0.000 0.523 157 V N 1.564 121.506 119.914 0.046 0.000 2.357 157 V HA 0.450 4.570 4.120 -0.000 0.000 0.284 157 V C 0.201 176.296 176.094 0.002 0.000 1.018 157 V CA -1.119 61.203 62.300 0.036 0.000 0.841 157 V CB 1.340 33.200 31.823 0.061 0.000 0.991 157 V HN 0.037 nan 8.190 nan 0.000 0.437 158 A N 4.602 127.413 122.820 -0.015 0.000 2.404 158 A HA 0.699 5.019 4.320 -0.000 0.000 0.273 158 A C 1.102 178.670 177.584 -0.028 0.000 1.144 158 A CA 0.736 52.737 52.037 -0.060 0.000 0.806 158 A CB -0.355 18.554 19.000 -0.153 0.000 1.080 158 A HN 1.936 nan 8.150 nan 0.000 0.509 159 G N 0.616 109.392 108.800 -0.041 0.000 2.528 159 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.262 159 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.262 159 G C 0.910 175.778 174.900 -0.053 0.000 1.200 159 G CA 0.159 45.237 45.100 -0.036 0.000 0.951 159 G HN 2.361 nan 8.290 nan 0.000 0.566 160 C N -0.439 118.835 119.300 -0.044 0.000 4.454 160 C HA -0.135 4.325 4.460 -0.000 0.000 0.298 160 C C 1.746 176.669 174.990 -0.112 0.000 1.384 160 C CA 1.047 60.026 59.018 -0.064 0.000 2.002 160 C CB -2.277 25.425 27.740 -0.065 0.000 1.249 160 C HN 0.806 nan 8.230 nan 0.000 0.783 161 D N 0.270 120.614 120.400 -0.093 0.000 2.144 161 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 161 D C 1.806 178.042 176.300 -0.106 0.000 0.978 161 D CA 1.586 55.517 54.000 -0.114 0.000 0.833 161 D CB -0.128 40.628 40.800 -0.073 0.000 0.961 161 D HN 0.873 nan 8.370 nan 0.000 0.470 162 E N 0.359 120.519 120.200 -0.068 0.000 2.047 162 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 162 E C 1.957 178.525 176.600 -0.052 0.000 0.987 162 E CA 1.023 57.395 56.400 -0.046 0.000 0.799 162 E CB 0.043 29.729 29.700 -0.024 0.000 0.752 162 E HN 0.163 nan 8.360 nan 0.000 0.449 163 A N 0.910 123.694 122.820 -0.060 0.000 1.968 163 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 163 A C 1.962 179.489 177.584 -0.096 0.000 1.169 163 A CA 1.270 53.280 52.037 -0.045 0.000 0.638 163 A CB -0.250 18.736 19.000 -0.024 0.000 0.812 163 A HN 0.117 nan 8.150 nan 0.000 0.446 164 K N -0.361 119.899 120.400 -0.232 0.000 2.057 164 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 164 K C 2.102 178.562 176.600 -0.235 0.000 1.049 164 K CA 1.465 57.455 56.287 -0.495 0.000 0.931 164 K CB -0.132 31.836 32.500 -0.887 0.000 0.714 164 K HN 0.600 nan 8.250 nan 0.000 0.440 165 E N 1.029 121.152 120.200 -0.129 0.000 2.077 165 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 165 E C 1.988 178.601 176.600 0.022 0.000 0.989 165 E CA 1.251 57.634 56.400 -0.027 0.000 0.800 165 E CB 0.140 29.828 29.700 -0.021 0.000 0.746 165 E HN 0.286 nan 8.360 nan 0.000 0.452 166 E N 0.088 120.297 120.200 0.015 0.000 2.153 166 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 166 E C 1.906 178.554 176.600 0.080 0.000 0.988 166 E CA 1.327 57.754 56.400 0.044 0.000 0.811 166 E CB 0.140 29.861 29.700 0.034 0.000 0.746 166 E HN 0.232 nan 8.360 nan 0.000 0.466 167 V N -2.282 117.691 119.914 0.099 0.000 3.623 167 V HA 0.320 4.440 4.120 -0.000 0.000 0.271 167 V C 1.912 178.122 176.094 0.195 0.000 1.248 167 V CA 0.637 63.030 62.300 0.155 0.000 1.156 167 V CB -0.178 31.759 31.823 0.191 0.000 0.870 167 V HN 0.292 nan 8.190 nan 0.000 0.453 168 A N 1.115 124.043 122.820 0.180 0.000 1.903 168 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 168 A C 2.239 179.940 177.584 0.196 0.000 1.191 168 A CA 2.469 54.622 52.037 0.192 0.000 0.638 168 A CB -0.671 18.421 19.000 0.153 0.000 0.823 168 A HN 0.705 nan 8.150 nan 0.000 0.451 169 E N -0.318 120.002 120.200 0.200 0.000 2.110 169 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 169 E C 1.924 178.656 176.600 0.219 0.000 0.988 169 E CA 1.159 57.725 56.400 0.278 0.000 0.804 169 E CB -0.208 29.637 29.700 0.242 0.000 0.745 169 E HN 0.682 nan 8.360 nan 0.000 0.458 170 L N -0.010 121.307 121.223 0.157 0.000 2.056 170 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 170 L C 2.515 179.450 176.870 0.108 0.000 1.078 170 L CA 0.589 55.503 54.840 0.123 0.000 0.749 170 L CB -0.455 41.688 42.059 0.139 0.000 0.901 170 L HN 0.085 nan 8.230 nan 0.000 0.433 171 V N -0.218 119.767 119.914 0.119 0.000 2.287 171 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 171 V C 2.597 178.722 176.094 0.051 0.000 1.053 171 V CA 1.669 64.010 62.300 0.069 0.000 1.027 171 V CB -0.484 31.380 31.823 0.068 0.000 0.646 171 V HN 0.421 nan 8.190 nan 0.000 0.447 172 E N -0.655 119.616 120.200 0.118 0.000 2.110 172 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 172 E C 2.028 178.639 176.600 0.018 0.000 0.988 172 E CA 1.474 57.974 56.400 0.167 0.000 0.804 172 E CB -0.464 29.465 29.700 0.381 0.000 0.745 172 E HN 0.770 nan 8.360 nan 0.000 0.458 173 Y N 1.375 121.398 120.300 -0.462 0.000 2.145 173 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 173 Y C 2.171 177.862 175.900 -0.349 0.000 1.145 173 Y CA 1.355 58.922 58.100 -0.887 0.000 1.148 173 Y CB -0.431 37.417 38.460 -1.020 0.000 0.981 173 Y HN -0.062 nan 8.280 nan 0.000 0.507 174 L N -0.253 120.788 121.223 -0.304 0.000 2.093 174 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 174 L C 2.586 179.323 176.870 -0.222 0.000 1.085 174 L CA 1.371 56.039 54.840 -0.286 0.000 0.755 174 L CB -0.458 41.540 42.059 -0.101 0.000 0.904 174 L HN 0.105 nan 8.230 nan 0.000 0.435 175 R N -0.216 120.201 120.500 -0.138 0.000 2.115 175 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 175 R C 0.656 176.904 176.300 -0.086 0.000 1.111 175 R CA 0.897 56.947 56.100 -0.083 0.000 0.976 175 R CB 0.108 30.392 30.300 -0.025 0.000 0.870 175 R HN 0.242 nan 8.270 nan 0.000 0.445 176 E N -0.751 119.381 120.200 -0.113 0.000 2.956 176 E HA 0.099 4.449 4.350 -0.000 0.000 0.353 176 E C -2.264 174.294 176.600 -0.071 0.000 1.131 176 E CA -1.078 55.290 56.400 -0.054 0.000 0.851 176 E CB 1.032 30.761 29.700 0.047 0.000 1.500 176 E HN -0.087 nan 8.360 nan 0.000 0.384 177 P HA -0.154 nan 4.420 nan 0.000 0.220 177 P C 1.435 178.777 177.300 0.070 0.000 1.148 177 P CA 1.091 63.983 63.100 -0.346 0.000 0.803 177 P CB 0.190 31.538 31.700 -0.586 0.000 0.782 178 S N 0.911 116.643 115.700 0.054 0.000 2.423 178 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 178 S C 2.155 176.853 174.600 0.164 0.000 1.014 178 S CA 0.839 59.100 58.200 0.101 0.000 0.965 178 S CB -0.887 62.343 63.200 0.049 0.000 0.785 178 S HN 0.046 nan 8.310 nan 0.000 0.495 179 R N 0.912 121.539 120.500 0.211 0.000 2.152 179 R HA 0.176 4.516 4.340 -0.000 0.000 0.232 179 R C 0.304 176.764 176.300 0.267 0.000 1.117 179 R CA 0.701 56.936 56.100 0.225 0.000 0.981 179 R CB -0.997 29.442 30.300 0.232 0.000 0.870 179 R HN 0.496 nan 8.270 nan 0.000 0.451 187 I N 3.320 123.874 120.570 -0.027 0.000 2.710 187 I HA 0.088 4.258 4.170 -0.000 0.000 0.286 187 I C -1.878 174.099 176.117 -0.234 0.000 1.181 187 I CA -1.424 59.788 61.300 -0.148 0.000 1.430 187 I CB 0.468 38.408 38.000 -0.100 0.000 1.367 187 I HN 0.413 nan 8.210 nan 0.000 0.577 188 P HA 0.167 nan 4.420 nan 0.000 0.271 188 P C -0.228 176.960 177.300 -0.187 0.000 1.216 188 P CA -0.160 62.767 63.100 -0.290 0.000 0.771 188 P CB 1.259 32.760 31.700 -0.332 0.000 0.864 189 K N 1.116 121.473 120.400 -0.071 0.000 2.641 189 K HA 0.274 4.594 4.320 -0.000 0.000 0.222 189 K C 0.794 177.350 176.600 -0.074 0.000 1.474 189 K CA 0.190 56.473 56.287 -0.007 0.000 0.873 189 K CB 0.135 32.589 32.500 -0.076 0.000 1.817 189 K HN 0.522 nan 8.250 nan 0.000 0.419 190 G N 1.652 110.329 108.800 -0.204 0.000 2.461 190 G HA2 0.536 4.496 3.960 -0.000 0.000 0.323 190 G HA3 0.536 4.496 3.960 -0.000 0.000 0.323 190 G C -1.194 173.712 174.900 0.010 0.000 1.229 190 G CA -0.257 44.629 45.100 -0.357 0.000 0.941 190 G HN -0.043 nan 8.290 nan 0.000 0.477 191 V N 2.998 123.042 119.914 0.218 0.000 2.531 191 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 191 V C -0.219 176.058 176.094 0.304 0.000 1.034 191 V CA -0.649 61.795 62.300 0.240 0.000 0.865 191 V CB 1.701 33.625 31.823 0.168 0.000 0.995 191 V HN 0.637 nan 8.190 nan 0.000 0.424 192 L N 5.298 126.642 121.223 0.200 0.000 2.282 192 L HA 0.527 4.866 4.340 -0.000 0.000 0.288 192 L C -0.172 176.739 176.870 0.068 0.000 1.033 192 L CA -0.504 54.370 54.840 0.056 0.000 0.807 192 L CB 1.503 43.545 42.059 -0.029 0.000 1.209 192 L HN 0.457 nan 8.230 nan 0.000 0.423 193 M N 4.446 124.092 119.600 0.077 0.000 2.143 193 M HA 0.253 4.733 4.480 -0.000 0.000 0.348 193 M C -0.523 175.810 176.300 0.055 0.000 1.375 193 M CA -0.237 55.120 55.300 0.095 0.000 1.124 193 M CB 0.786 33.478 32.600 0.154 0.000 1.669 193 M HN 0.179 nan 8.290 nan 0.000 0.469 194 V N 3.065 123.005 119.914 0.043 0.000 2.409 194 V HA 0.965 5.085 4.120 -0.000 0.000 0.291 194 V C 0.472 176.582 176.094 0.027 0.000 1.020 194 V CA -0.431 61.883 62.300 0.023 0.000 0.848 194 V CB 1.446 33.278 31.823 0.015 0.000 0.990 194 V HN 1.055 nan 8.190 nan 0.000 0.430 195 G N 5.821 114.634 108.800 0.023 0.000 2.338 195 G HA2 0.499 4.459 3.960 -0.000 0.000 0.295 195 G HA3 0.499 4.459 3.960 -0.000 0.000 0.295 195 G C -3.506 171.404 174.900 0.018 0.000 1.461 195 G CA -0.690 44.424 45.100 0.022 0.000 0.817 195 G HN 0.470 nan 8.290 nan 0.000 0.556 196 P HA 0.376 nan 4.420 nan 0.000 0.275 196 P C -2.725 174.580 177.300 0.009 0.000 1.266 196 P CA -1.247 61.858 63.100 0.008 0.000 0.793 196 P CB 0.022 31.725 31.700 0.006 0.000 1.074 197 P HA 0.078 nan 4.420 nan 0.000 0.265 197 P C 0.937 178.235 177.300 -0.004 0.000 1.193 197 P CA 1.363 64.462 63.100 -0.002 0.000 0.765 197 P CB -0.331 31.361 31.700 -0.013 0.000 0.823 198 G N 1.917 110.718 108.800 0.002 0.000 2.157 198 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 198 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 198 G C 0.765 175.677 174.900 0.020 0.000 0.979 198 G CA 0.463 45.564 45.100 0.002 0.000 0.650 198 G HN 0.635 nan 8.290 nan 0.000 0.529 199 T N -1.635 112.934 114.554 0.025 0.000 3.129 199 T HA 0.444 4.793 4.350 -0.000 0.000 0.251 199 T C 2.007 176.728 174.700 0.035 0.000 1.117 199 T CA 1.235 63.355 62.100 0.034 0.000 1.034 199 T CB 0.346 69.234 68.868 0.033 0.000 0.968 199 T HN 2.196 nan 8.240 nan 0.000 0.526 200 G N 1.871 110.689 108.800 0.030 0.000 2.248 200 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 200 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 200 G C 0.563 175.481 174.900 0.030 0.000 1.082 200 G CA 0.301 45.414 45.100 0.023 0.000 0.863 200 G HN 0.541 nan 8.290 nan 0.000 0.495 201 K N -0.797 119.633 120.400 0.049 0.000 2.001 201 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 201 K C 2.631 179.294 176.600 0.104 0.000 1.048 201 K CA 1.808 58.152 56.287 0.096 0.000 0.932 201 K CB -0.251 32.325 32.500 0.126 0.000 0.715 201 K HN 0.325 nan 8.250 nan 0.000 0.437 202 T N 2.095 116.662 114.554 0.022 0.000 2.788 202 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 202 T C 1.767 176.330 174.700 -0.228 0.000 1.044 202 T CA 0.900 62.873 62.100 -0.212 0.000 1.139 202 T CB -0.199 68.455 68.868 -0.356 0.000 0.867 202 T HN 0.066 nan 8.240 nan 0.000 0.454 203 L N 1.049 122.187 121.223 -0.141 0.000 2.042 203 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 203 L C 2.150 178.971 176.870 -0.081 0.000 1.076 203 L CA 1.485 56.243 54.840 -0.136 0.000 0.749 203 L CB -0.742 41.277 42.059 -0.067 0.000 0.893 203 L HN 0.174 nan 8.230 nan 0.000 0.432 204 L N -0.337 120.889 121.223 0.005 0.000 2.046 204 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 204 L C 2.512 179.448 176.870 0.110 0.000 1.077 204 L CA 1.970 56.861 54.840 0.085 0.000 0.747 204 L CB -1.052 41.065 42.059 0.098 0.000 0.896 204 L HN 0.288 nan 8.230 nan 0.000 0.432 205 A N -0.451 122.437 122.820 0.113 0.000 1.883 205 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 205 A C 2.330 179.954 177.584 0.065 0.000 1.186 205 A CA 2.151 54.326 52.037 0.231 0.000 0.624 205 A CB -0.557 18.739 19.000 0.493 0.000 0.822 205 A HN 0.515 nan 8.150 nan 0.000 0.444 206 K N -0.409 119.742 120.400 -0.416 0.000 2.063 206 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 206 K C 2.277 178.709 176.600 -0.279 0.000 1.048 206 K CA 1.190 57.005 56.287 -0.786 0.000 0.928 206 K CB -0.338 31.637 32.500 -0.876 0.000 0.713 206 K HN 0.462 nan 8.250 nan 0.000 0.442 207 A N 1.359 124.103 122.820 -0.125 0.000 1.930 207 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 207 A C 2.101 179.615 177.584 -0.116 0.000 1.175 207 A CA 1.150 53.154 52.037 -0.055 0.000 0.627 207 A CB -0.546 18.554 19.000 0.166 0.000 0.815 207 A HN 0.170 nan 8.150 nan 0.000 0.443 208 I N -0.090 120.496 120.570 0.027 0.000 2.163 208 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 208 I C 2.990 179.089 176.117 -0.030 0.000 1.085 208 I CA 1.233 62.546 61.300 0.022 0.000 1.347 208 I CB -0.363 37.732 38.000 0.157 0.000 1.044 208 I HN 0.363 nan 8.210 nan 0.000 0.408 209 A N 0.756 123.598 122.820 0.036 0.000 1.908 209 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 209 A C 2.423 179.975 177.584 -0.052 0.000 1.181 209 A CA 2.053 54.114 52.037 0.040 0.000 0.627 209 A CB -1.433 17.665 19.000 0.164 0.000 0.818 209 A HN 0.488 nan 8.150 nan 0.000 0.445 210 G N -0.886 107.850 108.800 -0.107 0.000 2.421 210 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 210 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 210 G C 1.353 176.148 174.900 -0.174 0.000 1.143 210 G CA 0.780 45.802 45.100 -0.131 0.000 0.784 210 G HN 0.465 nan 8.290 nan 0.000 0.541 211 E N 0.952 120.987 120.200 -0.275 0.000 2.110 211 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 211 E C 2.697 179.189 176.600 -0.179 0.000 0.988 211 E CA 1.117 57.320 56.400 -0.329 0.000 0.804 211 E CB -0.273 29.044 29.700 -0.638 0.000 0.745 211 E HN 0.405 nan 8.360 nan 0.000 0.458 212 A N 0.444 123.186 122.820 -0.129 0.000 2.218 212 A HA -0.002 4.318 4.320 -0.000 0.000 0.209 212 A C 0.531 178.072 177.584 -0.071 0.000 1.168 212 A CA 0.138 52.126 52.037 -0.081 0.000 0.804 212 A CB -0.122 18.843 19.000 -0.059 0.000 0.834 212 A HN 0.178 nan 8.150 nan 0.000 0.482 213 K N -0.909 119.445 120.400 -0.077 0.000 3.150 213 K HA -0.135 4.185 4.320 -0.000 0.000 0.267 213 K C -0.194 176.371 176.600 -0.058 0.000 1.028 213 K CA 0.660 56.907 56.287 -0.066 0.000 0.753 213 K CB -2.493 29.972 32.500 -0.058 0.000 1.288 213 K HN 0.862 nan 8.250 nan 0.000 0.473 214 V N -3.566 116.316 119.914 -0.053 0.000 2.960 214 V HA 0.734 4.854 4.120 -0.000 0.000 0.315 214 V C -2.457 173.602 176.094 -0.058 0.000 1.087 214 V CA -2.588 59.683 62.300 -0.048 0.000 0.982 214 V CB 1.842 33.642 31.823 -0.038 0.000 1.039 214 V HN -0.116 nan 8.190 nan 0.000 0.437 215 P HA 0.266 nan 4.420 nan 0.000 0.269 215 P C -1.280 175.905 177.300 -0.192 0.000 1.215 215 P CA 0.244 63.195 63.100 -0.248 0.000 0.780 215 P CB 0.133 31.547 31.700 -0.477 0.000 0.898 216 F N 3.177 122.900 119.950 -0.377 0.000 2.403 216 F HA 0.511 5.038 4.527 0.000 0.000 0.355 216 F C -1.201 174.409 175.800 -0.318 0.000 1.119 216 F CA -0.723 57.142 58.000 -0.226 0.000 1.007 216 F CB 0.324 39.248 39.000 -0.127 0.000 1.194 216 F HN 0.086 nan 8.300 nan 0.000 0.443 217 F N 2.783 122.468 119.950 -0.441 0.000 2.458 217 F HA 0.603 5.130 4.527 0.000 0.000 0.330 217 F C 0.278 175.795 175.800 -0.471 0.000 1.082 217 F CA -0.641 57.163 58.000 -0.327 0.000 0.995 217 F CB 2.097 40.957 39.000 -0.233 0.000 1.170 217 F HN 0.235 nan 8.300 nan 0.000 0.478 218 T N 3.697 118.256 114.554 0.008 0.000 2.824 218 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 218 T C -0.442 174.289 174.700 0.051 0.000 0.993 218 T CA -0.478 61.650 62.100 0.048 0.000 0.967 218 T CB 1.119 70.068 68.868 0.134 0.000 0.960 218 T HN 0.287 nan 8.240 nan 0.000 0.441 219 I N 2.438 123.029 120.570 0.035 0.000 2.354 219 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 219 I C 0.337 176.498 176.117 0.073 0.000 0.989 219 I CA -0.542 60.766 61.300 0.014 0.000 1.188 219 I CB 1.673 39.636 38.000 -0.061 0.000 1.342 219 I HN 0.507 nan 8.210 nan 0.000 0.457 220 S N 3.711 119.456 115.700 0.075 0.000 2.475 220 S HA 0.542 5.011 4.470 -0.000 0.000 0.298 220 S C 0.653 175.325 174.600 0.121 0.000 1.119 220 S CA -0.467 57.791 58.200 0.097 0.000 1.085 220 S CB 1.464 64.712 63.200 0.080 0.000 1.028 220 S HN 0.812 nan 8.310 nan 0.000 0.489 221 G N 1.841 110.754 108.800 0.189 0.000 3.434 221 G HA2 0.374 4.333 3.960 -0.000 0.000 0.258 221 G HA3 0.374 4.333 3.960 -0.000 0.000 0.258 221 G C -0.048 175.051 174.900 0.333 0.000 1.128 221 G CA -0.163 45.122 45.100 0.309 0.000 0.792 221 G HN 0.702 nan 8.290 nan 0.000 0.539 222 S N -0.705 115.125 115.700 0.217 0.000 2.543 222 S HA 0.343 4.813 4.470 -0.000 0.000 0.271 222 S C -0.501 174.098 174.600 -0.002 0.000 1.148 222 S CA -0.596 57.688 58.200 0.139 0.000 0.914 222 S CB 1.507 64.871 63.200 0.273 0.000 1.096 222 S HN 0.001 nan 8.310 nan 0.000 0.471 223 D N 1.926 122.205 120.400 -0.201 0.000 2.347 223 D HA 0.183 4.823 4.640 -0.000 0.000 0.213 223 D C -0.366 175.574 176.300 -0.600 0.000 0.985 223 D CA 0.893 54.618 54.000 -0.459 0.000 0.879 223 D CB 0.024 40.382 40.800 -0.737 0.000 0.919 223 D HN 0.397 nan 8.370 nan 0.000 0.526 224 F N -0.047 119.928 119.950 0.041 0.000 2.458 224 F HA 0.152 4.679 4.527 -0.000 0.000 0.336 224 F C 1.409 177.242 175.800 0.054 0.000 1.114 224 F CA -1.113 56.909 58.000 0.037 0.000 0.987 224 F CB 1.687 40.701 39.000 0.024 0.000 1.130 224 F HN -0.325 nan 8.300 nan 0.000 0.458 225 V N -0.968 119.063 119.914 0.194 0.000 3.306 225 V HA 0.101 4.221 4.120 -0.000 0.000 0.264 225 V C 0.743 176.912 176.094 0.124 0.000 1.149 225 V CA 1.310 63.686 62.300 0.127 0.000 1.143 225 V CB -0.434 31.440 31.823 0.085 0.000 0.767 225 V HN 0.877 nan 8.190 nan 0.000 0.476 226 E N 0.165 120.447 120.200 0.137 0.000 2.562 226 E HA 0.428 4.778 4.350 -0.000 0.000 0.214 226 E C 0.254 176.920 176.600 0.110 0.000 0.979 226 E CA -0.015 56.446 56.400 0.102 0.000 1.002 226 E CB 1.023 30.766 29.700 0.072 0.000 1.048 226 E HN 0.627 nan 8.360 nan 0.000 0.488 227 M N 1.012 120.705 119.600 0.155 0.000 2.322 227 M HA 0.280 4.760 4.480 -0.000 0.000 0.286 227 M C -1.861 174.576 176.300 0.229 0.000 1.111 227 M CA -0.840 54.550 55.300 0.151 0.000 0.941 227 M CB 1.923 34.568 32.600 0.075 0.000 1.671 227 M HN -0.071 nan 8.290 nan 0.000 0.470 228 F N 6.438 126.436 119.950 0.080 0.000 2.413 228 F HA 0.463 4.990 4.527 -0.000 0.000 0.359 228 F C 0.220 176.073 175.800 0.089 0.000 1.122 228 F CA -0.213 57.837 58.000 0.084 0.000 1.160 228 F CB 0.926 39.960 39.000 0.056 0.000 1.146 228 F HN 0.370 nan 8.300 nan 0.000 0.514 229 V N 3.565 123.259 119.914 -0.367 0.000 3.477 229 V HA 0.631 4.751 4.120 -0.000 0.000 0.297 229 V C 0.710 176.508 176.094 -0.493 0.000 1.433 229 V CA 0.276 62.365 62.300 -0.351 0.000 1.052 229 V CB -0.555 31.259 31.823 -0.014 0.000 0.895 229 V HN 1.379 nan 8.190 nan 0.000 0.438 230 G N 0.536 108.867 108.800 -0.781 0.000 2.758 230 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 230 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 230 G C 0.068 174.915 174.900 -0.087 0.000 1.389 230 G CA 0.231 45.101 45.100 -0.383 0.000 0.845 230 G HN 1.487 nan 8.290 nan 0.000 0.572 231 V N -1.359 118.562 119.914 0.012 0.000 3.548 231 V HA 0.720 4.839 4.120 -0.000 0.000 0.279 231 V C 1.628 177.740 176.094 0.031 0.000 1.446 231 V CA 1.136 63.452 62.300 0.026 0.000 1.023 231 V CB -0.008 31.845 31.823 0.048 0.000 0.820 231 V HN 3.005 nan 8.190 nan 0.000 0.438 232 G N 0.036 108.859 108.800 0.038 0.000 2.707 232 G HA2 0.227 4.187 3.960 -0.000 0.000 0.686 232 G HA3 0.227 4.187 3.960 -0.000 0.000 0.686 232 G C 0.624 175.553 174.900 0.049 0.000 1.315 232 G CA -0.260 44.863 45.100 0.039 0.000 0.832 232 G HN 1.317 nan 8.290 nan 0.000 0.573 233 A N 0.113 122.957 122.820 0.040 0.000 1.902 233 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 233 A C 2.843 180.448 177.584 0.036 0.000 1.181 233 A CA 3.100 55.157 52.037 0.033 0.000 0.623 233 A CB -0.831 18.181 19.000 0.020 0.000 0.818 233 A HN 2.086 nan 8.150 nan 0.000 0.443 234 S N -0.759 114.960 115.700 0.032 0.000 2.368 234 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 234 S C 2.198 176.822 174.600 0.040 0.000 1.030 234 S CA 1.487 59.705 58.200 0.030 0.000 0.999 234 S CB -0.318 62.896 63.200 0.024 0.000 0.844 234 S HN 0.610 nan 8.310 nan 0.000 0.459 235 R N 0.065 120.590 120.500 0.043 0.000 2.096 235 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 235 R C 2.256 178.602 176.300 0.078 0.000 1.127 235 R CA 1.467 57.595 56.100 0.048 0.000 0.968 235 R CB -0.567 29.757 30.300 0.039 0.000 0.861 235 R HN 0.317 nan 8.270 nan 0.000 0.440 236 V N 0.975 120.951 119.914 0.103 0.000 2.295 236 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 236 V C 2.461 178.687 176.094 0.221 0.000 1.049 236 V CA 2.022 64.430 62.300 0.180 0.000 1.024 236 V CB -0.559 31.363 31.823 0.165 0.000 0.648 236 V HN 0.328 nan 8.190 nan 0.000 0.447 237 R N 0.184 120.755 120.500 0.118 0.000 2.096 237 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 237 R C 2.035 178.405 176.300 0.116 0.000 1.139 237 R CA 2.364 58.522 56.100 0.097 0.000 0.952 237 R CB -0.451 29.873 30.300 0.040 0.000 0.854 237 R HN 0.516 nan 8.270 nan 0.000 0.436 238 D N 0.075 120.521 120.400 0.077 0.000 2.117 238 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 238 D C 1.962 178.280 176.300 0.031 0.000 0.987 238 D CA 1.554 55.581 54.000 0.045 0.000 0.829 238 D CB -0.151 40.665 40.800 0.026 0.000 0.961 238 D HN 0.371 nan 8.370 nan 0.000 0.460 239 M N -0.755 118.871 119.600 0.044 0.000 2.132 239 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 239 M C 1.969 178.210 176.300 -0.098 0.000 1.065 239 M CA 1.097 56.371 55.300 -0.043 0.000 1.122 239 M CB -0.295 32.279 32.600 -0.043 0.000 1.365 239 M HN -0.047 nan 8.290 nan 0.000 0.411 240 F N 0.576 120.495 119.950 -0.052 0.000 2.186 240 F HA -0.178 4.349 4.527 0.000 0.000 0.299 240 F C 2.538 178.295 175.800 -0.071 0.000 1.090 240 F CA 1.634 59.610 58.000 -0.040 0.000 1.307 240 F CB -0.372 38.654 39.000 0.042 0.000 1.019 240 F HN 0.240 nan 8.300 nan 0.000 0.489 241 E N 0.080 120.348 120.200 0.112 0.000 2.072 241 E HA -0.286 4.064 4.350 -0.000 0.000 0.191 241 E C 2.196 178.768 176.600 -0.046 0.000 0.985 241 E CA 1.258 57.680 56.400 0.037 0.000 0.801 241 E CB -0.150 29.569 29.700 0.033 0.000 0.750 241 E HN 0.501 nan 8.360 nan 0.000 0.452 242 Q N -0.158 119.586 119.800 -0.093 0.000 2.083 242 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 242 Q C 2.008 177.828 176.000 -0.299 0.000 0.969 242 Q CA 1.362 57.075 55.803 -0.150 0.000 0.838 242 Q CB -0.160 28.494 28.738 -0.139 0.000 0.900 242 Q HN 0.329 nan 8.270 nan 0.000 0.436 243 A N 0.973 123.497 122.820 -0.493 0.000 1.930 243 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 243 A C 1.881 179.228 177.584 -0.396 0.000 1.175 243 A CA 1.548 53.059 52.037 -0.877 0.000 0.627 243 A CB -0.326 18.073 19.000 -1.002 0.000 0.815 243 A HN 0.340 nan 8.150 nan 0.000 0.443 244 K N -0.003 120.270 120.400 -0.213 0.000 2.280 244 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 244 K C 1.778 178.326 176.600 -0.088 0.000 1.047 244 K CA 1.281 57.492 56.287 -0.126 0.000 0.942 244 K CB -0.115 32.342 32.500 -0.072 0.000 0.739 244 K HN 0.435 nan 8.250 nan 0.000 0.457 245 K N 0.325 120.677 120.400 -0.080 0.000 2.211 245 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 245 K C 1.599 178.194 176.600 -0.007 0.000 1.047 245 K CA 1.331 57.595 56.287 -0.039 0.000 0.935 245 K CB 0.012 32.493 32.500 -0.031 0.000 0.728 245 K HN 0.123 nan 8.250 nan 0.000 0.452 246 A N 0.521 123.353 122.820 0.021 0.000 2.465 246 A HA 0.411 4.731 4.320 -0.000 0.000 0.255 246 A C 0.497 178.127 177.584 0.076 0.000 1.274 246 A CA -0.234 51.862 52.037 0.099 0.000 0.920 246 A CB 0.158 19.331 19.000 0.289 0.000 1.033 246 A HN 0.217 nan 8.150 nan 0.000 0.516 247 A N 1.116 123.940 122.820 0.008 0.000 2.448 247 A HA 0.514 4.834 4.320 -0.000 0.000 0.239 247 A C -2.171 175.383 177.584 -0.049 0.000 1.080 247 A CA -0.774 51.243 52.037 -0.033 0.000 0.779 247 A CB -0.558 18.383 19.000 -0.099 0.000 1.026 247 A HN 0.275 nan 8.150 nan 0.000 0.499 248 P HA 0.361 nan 4.420 nan 0.000 0.268 248 P C -0.413 176.864 177.300 -0.039 0.000 1.205 248 P CA 0.043 63.081 63.100 -0.104 0.000 0.771 248 P CB 0.199 31.799 31.700 -0.167 0.000 0.858 249 C N 0.983 120.277 119.300 -0.011 0.000 3.275 249 C HA 0.604 5.064 4.460 -0.000 0.000 0.340 249 C C -0.974 174.064 174.990 0.079 0.000 1.366 249 C CA -1.028 58.029 59.018 0.064 0.000 1.227 249 C CB 0.228 28.099 27.740 0.218 0.000 1.512 249 C HN 0.454 nan 8.230 nan 0.000 0.461 250 I N 1.594 122.221 120.570 0.095 0.000 2.392 250 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 250 I C -0.415 175.708 176.117 0.011 0.000 0.985 250 I CA -0.556 60.795 61.300 0.086 0.000 1.221 250 I CB 1.366 39.468 38.000 0.170 0.000 1.366 250 I HN 0.543 nan 8.210 nan 0.000 0.467 251 I N 6.405 126.983 120.570 0.013 0.000 2.382 251 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 251 I C -0.807 175.288 176.117 -0.037 0.000 1.007 251 I CA -0.458 60.802 61.300 -0.067 0.000 1.142 251 I CB 1.237 39.141 38.000 -0.160 0.000 1.289 251 I HN 0.375 nan 8.210 nan 0.000 0.453 252 F N 7.686 127.478 119.950 -0.263 0.000 2.415 252 F HA 0.505 5.032 4.527 0.000 0.000 0.348 252 F C -0.173 175.608 175.800 -0.031 0.000 1.119 252 F CA -0.751 57.183 58.000 -0.111 0.000 1.069 252 F CB 0.877 39.789 39.000 -0.147 0.000 1.124 252 F HN 0.181 nan 8.300 nan 0.000 0.472 253 I N 5.181 125.568 120.570 -0.304 0.000 2.291 253 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 253 I C -0.054 175.991 176.117 -0.121 0.000 1.064 253 I CA -0.426 60.801 61.300 -0.121 0.000 1.269 253 I CB 0.268 38.231 38.000 -0.061 0.000 1.418 253 I HN 0.524 nan 8.210 nan 0.000 0.485 254 D N 6.429 126.916 120.400 0.146 0.000 2.424 254 D HA 0.013 4.653 4.640 -0.000 0.000 0.244 254 D C 0.393 176.717 176.300 0.040 0.000 1.134 254 D CA 0.670 54.798 54.000 0.212 0.000 0.881 254 D CB 0.579 41.503 40.800 0.206 0.000 1.191 254 D HN 0.526 nan 8.370 nan 0.000 0.445 255 E N 1.730 121.958 120.200 0.046 0.000 2.320 255 E HA -0.269 4.081 4.350 -0.000 0.000 0.234 255 E C 0.880 177.377 176.600 -0.171 0.000 1.183 255 E CA -0.176 56.192 56.400 -0.054 0.000 0.713 255 E CB -1.197 28.467 29.700 -0.060 0.000 1.226 255 E HN 0.488 nan 8.360 nan 0.000 0.382 256 I N 0.908 121.367 120.570 -0.185 0.000 2.423 256 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 256 I C 1.749 177.729 176.117 -0.229 0.000 1.151 256 I CA 1.729 62.876 61.300 -0.255 0.000 1.421 256 I CB 0.037 37.822 38.000 -0.357 0.000 1.079 256 I HN 0.187 nan 8.210 nan 0.000 0.431 257 D N 0.496 120.793 120.400 -0.172 0.000 2.144 257 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 257 D C 2.192 178.399 176.300 -0.155 0.000 0.984 257 D CA 1.508 55.426 54.000 -0.135 0.000 0.834 257 D CB -0.126 40.622 40.800 -0.086 0.000 0.955 257 D HN 0.505 nan 8.370 nan 0.000 0.465 258 A N 0.374 123.058 122.820 -0.228 0.000 1.878 258 A HA -0.033 4.287 4.320 -0.000 0.000 0.213 258 A C 2.506 179.763 177.584 -0.544 0.000 1.192 258 A CA 0.631 52.481 52.037 -0.311 0.000 0.619 258 A CB -0.577 18.208 19.000 -0.360 0.000 0.837 258 A HN 0.105 nan 8.150 nan 0.000 0.446 259 V N 0.020 119.494 119.914 -0.734 0.000 2.332 259 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 259 V C 2.447 178.419 176.094 -0.202 0.000 1.055 259 V CA 1.991 63.901 62.300 -0.648 0.000 1.038 259 V CB -1.091 30.489 31.823 -0.405 0.000 0.651 259 V HN 0.609 nan 8.190 nan 0.000 0.450 260 G N -0.584 108.110 108.800 -0.176 0.000 3.189 260 G HA2 0.047 4.007 3.960 -0.000 0.000 0.225 260 G HA3 0.047 4.007 3.960 -0.000 0.000 0.225 260 G C 0.687 175.551 174.900 -0.059 0.000 1.159 260 G CA -0.440 44.603 45.100 -0.094 0.000 0.763 260 G HN 0.425 nan 8.290 nan 0.000 0.549 261 R N 0.895 121.363 120.500 -0.053 0.000 2.623 261 R HA 0.118 4.458 4.340 -0.000 0.000 0.271 261 R C -0.210 176.097 176.300 0.013 0.000 1.043 261 R CA 0.034 56.125 56.100 -0.016 0.000 1.083 261 R CB 0.265 30.568 30.300 0.005 0.000 0.974 261 R HN 0.193 nan 8.270 nan 0.000 0.436 262 Q N 3.605 123.409 119.800 0.007 0.000 2.307 262 Q HA 0.099 4.439 4.340 -0.000 0.000 0.259 262 Q C 0.325 176.337 176.000 0.020 0.000 0.998 262 Q CA 0.162 55.972 55.803 0.012 0.000 0.923 262 Q CB 1.338 30.078 28.738 0.003 0.000 1.196 262 Q HN 0.604 nan 8.270 nan 0.000 0.416 263 R N 1.401 121.917 120.500 0.026 0.000 2.435 263 R HA 0.104 4.444 4.340 -0.000 0.000 0.221 263 R C 1.417 177.727 176.300 0.017 0.000 0.885 263 R CA 0.369 56.486 56.100 0.028 0.000 1.018 263 R CB 0.628 30.955 30.300 0.045 0.000 1.259 263 R HN 0.653 nan 8.270 nan 0.000 0.597 264 G N 0.524 109.331 108.800 0.012 0.000 3.233 264 G HA2 0.254 4.214 3.960 -0.000 0.000 0.227 264 G HA3 0.254 4.214 3.960 -0.000 0.000 0.227 264 G C 0.749 175.650 174.900 0.002 0.000 1.175 264 G CA 0.349 45.452 45.100 0.005 0.000 0.781 264 G HN 0.263 nan 8.290 nan 0.000 0.542 265 A N -1.109 121.713 122.820 0.003 0.000 2.799 265 A HA 0.122 4.442 4.320 -0.000 0.000 0.287 265 A C 2.098 179.682 177.584 -0.001 0.000 1.484 265 A CA 1.745 53.783 52.037 0.002 0.000 0.813 265 A CB -1.548 17.453 19.000 0.002 0.000 1.009 265 A HN 2.283 nan 8.150 nan 0.000 0.545 266 G N -2.921 105.878 108.800 -0.001 0.000 2.179 266 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 266 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 266 G C 0.651 175.547 174.900 -0.006 0.000 0.977 266 G CA 0.707 45.805 45.100 -0.004 0.000 0.641 266 G HN 1.322 nan 8.290 nan 0.000 0.533 267 L N 0.803 122.023 121.223 -0.006 0.000 2.592 267 L HA 0.467 4.807 4.340 -0.000 0.000 0.227 267 L C 1.622 178.483 176.870 -0.016 0.000 1.127 267 L CA 0.488 55.322 54.840 -0.009 0.000 0.884 267 L CB -0.447 41.608 42.059 -0.007 0.000 1.065 267 L HN 1.102 nan 8.230 nan 0.000 0.457 268 G N -0.181 108.610 108.800 -0.016 0.000 2.756 268 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.678 268 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.678 268 G C 0.379 175.263 174.900 -0.027 0.000 1.349 268 G CA -0.417 44.669 45.100 -0.024 0.000 0.847 268 G HN 0.217 nan 8.290 nan 0.000 0.548 269 G N -0.517 108.260 108.800 -0.038 0.000 3.062 269 G HA2 0.607 4.567 3.960 -0.000 0.000 0.228 269 G HA3 0.607 4.567 3.960 -0.000 0.000 0.228 269 G C 1.762 176.617 174.900 -0.075 0.000 1.094 269 G CA 1.698 46.777 45.100 -0.036 0.000 0.782 269 G HN 2.603 nan 8.290 nan 0.000 0.541 270 G N 1.143 109.859 108.800 -0.139 0.000 2.660 270 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.321 270 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.321 270 G C 0.804 175.467 174.900 -0.394 0.000 1.246 270 G CA 0.602 45.515 45.100 -0.313 0.000 1.000 270 G HN 0.450 nan 8.290 nan 0.000 0.550 271 H N 1.886 120.955 119.070 -0.002 0.000 2.536 271 H HA 0.191 4.747 4.556 -0.001 0.000 0.276 271 H C 0.648 175.972 175.328 -0.008 0.000 1.019 271 H CA 0.477 56.523 56.048 -0.004 0.000 1.159 271 H CB -0.133 29.627 29.762 -0.004 0.000 1.373 271 H HN 0.429 nan 8.280 nan 0.000 0.584 272 D N 2.002 122.422 120.400 0.033 0.000 2.382 272 D HA -0.058 4.582 4.640 -0.000 0.000 0.259 272 D C 1.121 177.422 176.300 0.001 0.000 1.224 272 D CA 0.108 54.115 54.000 0.013 0.000 0.894 272 D CB 0.852 41.652 40.800 -0.000 0.000 1.127 272 D HN 0.156 nan 8.370 nan 0.000 0.487 273 E N 3.706 123.899 120.200 -0.012 0.000 2.267 273 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 273 E C 1.748 178.316 176.600 -0.054 0.000 0.998 273 E CA 0.696 57.081 56.400 -0.024 0.000 0.830 273 E CB 0.164 29.841 29.700 -0.037 0.000 0.751 273 E HN 0.578 nan 8.360 nan 0.000 0.491 274 R N 0.623 121.060 120.500 -0.104 0.000 2.070 274 R HA -0.106 4.234 4.340 -0.000 0.000 0.233 274 R C 2.383 178.755 176.300 0.121 0.000 1.137 274 R CA 1.266 57.317 56.100 -0.081 0.000 0.945 274 R CB -0.216 30.031 30.300 -0.087 0.000 0.845 274 R HN 0.185 nan 8.270 nan 0.000 0.430 275 E N 0.507 120.748 120.200 0.069 0.000 2.150 275 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 275 E C 2.007 178.635 176.600 0.047 0.000 0.985 275 E CA 0.822 57.260 56.400 0.062 0.000 0.814 275 E CB 0.238 29.953 29.700 0.024 0.000 0.752 275 E HN 0.306 nan 8.360 nan 0.000 0.466 276 Q N -0.244 119.574 119.800 0.031 0.000 2.135 276 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 276 Q C 2.194 178.224 176.000 0.051 0.000 0.981 276 Q CA 1.658 57.477 55.803 0.027 0.000 0.856 276 Q CB -0.295 28.459 28.738 0.027 0.000 0.902 276 Q HN 0.296 nan 8.270 nan 0.000 0.425 277 T N 2.025 116.631 114.554 0.086 0.000 2.701 277 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 277 T C 1.918 176.697 174.700 0.132 0.000 1.040 277 T CA 1.061 63.239 62.100 0.131 0.000 1.147 277 T CB -0.382 68.615 68.868 0.215 0.000 0.865 277 T HN 0.138 nan 8.240 nan 0.000 0.426 278 L N 2.274 123.584 121.223 0.145 0.000 1.990 278 L HA -0.131 4.209 4.340 -0.000 0.000 0.213 278 L C 1.953 178.853 176.870 0.050 0.000 1.072 278 L CA 1.866 56.766 54.840 0.100 0.000 0.755 278 L CB -1.013 41.101 42.059 0.091 0.000 0.889 278 L HN 0.101 nan 8.230 nan 0.000 0.432 279 N N -0.470 118.249 118.700 0.032 0.000 2.104 279 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 279 N C 1.894 177.385 175.510 -0.032 0.000 1.024 279 N CA 1.484 54.531 53.050 -0.005 0.000 0.853 279 N CB -0.377 38.104 38.487 -0.011 0.000 1.008 279 N HN 0.500 nan 8.380 nan 0.000 0.424 280 Q N 0.323 120.111 119.800 -0.020 0.000 2.119 280 Q HA 0.102 4.442 4.340 -0.000 0.000 0.201 280 Q C 2.022 177.942 176.000 -0.134 0.000 0.972 280 Q CA 0.977 56.743 55.803 -0.061 0.000 0.847 280 Q CB -0.178 28.546 28.738 -0.022 0.000 0.903 280 Q HN 0.328 nan 8.270 nan 0.000 0.433 281 M N -0.648 118.916 119.600 -0.061 0.000 2.108 281 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 281 M C 1.739 177.909 176.300 -0.216 0.000 1.066 281 M CA 1.428 56.670 55.300 -0.096 0.000 1.107 281 M CB -0.178 32.489 32.600 0.112 0.000 1.356 281 M HN 0.324 nan 8.290 nan 0.000 0.406 282 L N -1.034 120.114 121.223 -0.125 0.000 2.017 282 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 282 L C 2.333 179.063 176.870 -0.233 0.000 1.073 282 L CA 1.049 55.796 54.840 -0.154 0.000 0.745 282 L CB -0.937 41.076 42.059 -0.077 0.000 0.894 282 L HN 0.157 nan 8.230 nan 0.000 0.432 283 V N -0.367 119.423 119.914 -0.206 0.000 2.343 283 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 283 V C 2.585 178.496 176.094 -0.305 0.000 1.051 283 V CA 1.580 63.756 62.300 -0.207 0.000 1.036 283 V CB -0.462 31.274 31.823 -0.146 0.000 0.654 283 V HN 0.424 nan 8.190 nan 0.000 0.451 284 E N -0.320 119.606 120.200 -0.457 0.000 2.077 284 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 284 E C 2.196 178.337 176.600 -0.766 0.000 0.989 284 E CA 1.421 57.439 56.400 -0.637 0.000 0.800 284 E CB -0.323 28.584 29.700 -1.321 0.000 0.746 284 E HN 0.570 nan 8.360 nan 0.000 0.452 285 M N 0.813 119.887 119.600 -0.877 0.000 2.159 285 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 285 M C 1.453 177.309 176.300 -0.741 0.000 1.063 285 M CA 1.233 55.850 55.300 -1.138 0.000 1.110 285 M CB -0.182 31.957 32.600 -0.768 0.000 1.374 285 M HN -0.123 nan 8.290 nan 0.000 0.411 286 D N 0.032 120.177 120.400 -0.424 0.000 2.310 286 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 286 D C 1.888 178.095 176.300 -0.154 0.000 0.965 286 D CA 1.088 54.944 54.000 -0.239 0.000 0.879 286 D CB -0.364 40.334 40.800 -0.171 0.000 0.921 286 D HN 0.462 nan 8.370 nan 0.000 0.510 287 G N -0.588 108.116 108.800 -0.160 0.000 2.985 287 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.209 287 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.209 287 G C 0.288 175.281 174.900 0.156 0.000 1.165 287 G CA -0.344 44.746 45.100 -0.016 0.000 0.776 287 G HN 0.005 nan 8.290 nan 0.000 0.541 288 F N 1.261 121.179 119.950 -0.054 0.000 2.529 288 F HA 0.249 4.776 4.527 -0.000 0.000 0.365 288 F C 1.363 177.157 175.800 -0.010 0.000 1.102 288 F CA -1.069 56.919 58.000 -0.020 0.000 1.271 288 F CB 1.041 40.035 39.000 -0.011 0.000 1.120 288 F HN 0.197 nan 8.300 nan 0.000 0.579 289 E N 1.303 121.612 120.200 0.181 0.000 2.435 289 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 289 E C 1.733 178.395 176.600 0.105 0.000 1.029 289 E CA 0.549 57.011 56.400 0.104 0.000 0.865 289 E CB 0.057 29.793 29.700 0.060 0.000 0.833 289 E HN 1.003 nan 8.360 nan 0.000 0.510 290 G N 2.062 110.941 108.800 0.133 0.000 2.205 290 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.261 290 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.261 290 G C 0.780 175.776 174.900 0.159 0.000 0.980 290 G CA 0.774 45.964 45.100 0.151 0.000 0.632 290 G HN 0.524 nan 8.290 nan 0.000 0.533 291 N N 0.041 118.796 118.700 0.092 0.000 2.412 291 N HA 0.257 4.997 4.740 -0.000 0.000 0.184 291 N C 1.462 176.967 175.510 -0.007 0.000 1.101 291 N CA 1.069 54.156 53.050 0.061 0.000 0.881 291 N CB -0.071 38.438 38.487 0.036 0.000 0.969 291 N HN 0.410 nan 8.380 nan 0.000 0.459 292 E N 0.377 120.553 120.200 -0.040 0.000 2.208 292 E HA 0.103 4.453 4.350 -0.000 0.000 0.193 292 E C 1.095 177.596 176.600 -0.165 0.000 0.988 292 E CA 0.816 57.142 56.400 -0.123 0.000 0.828 292 E CB -0.234 29.332 29.700 -0.224 0.000 0.763 292 E HN 0.462 nan 8.360 nan 0.000 0.478 293 G N 0.964 109.660 108.800 -0.173 0.000 2.212 293 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.255 293 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.255 293 G C -0.088 174.706 174.900 -0.176 0.000 1.062 293 G CA 0.013 44.878 45.100 -0.392 0.000 0.815 293 G HN 0.201 nan 8.290 nan 0.000 0.497 294 I N 0.478 121.010 120.570 -0.065 0.000 2.354 294 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 294 I C 0.530 176.750 176.117 0.172 0.000 0.989 294 I CA -0.935 60.336 61.300 -0.049 0.000 1.188 294 I CB 1.442 39.218 38.000 -0.373 0.000 1.342 294 I HN -0.016 nan 8.210 nan 0.000 0.457 295 I N 6.606 127.289 120.570 0.188 0.000 2.378 295 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 295 I C -0.428 175.804 176.117 0.192 0.000 0.992 295 I CA -0.907 60.518 61.300 0.210 0.000 1.154 295 I CB 2.017 40.134 38.000 0.195 0.000 1.315 295 I HN 0.181 nan 8.210 nan 0.000 0.448 296 V N 7.429 127.448 119.914 0.176 0.000 2.407 296 V HA 0.462 4.582 4.120 -0.000 0.000 0.278 296 V C 0.137 176.329 176.094 0.164 0.000 1.037 296 V CA -0.299 62.083 62.300 0.137 0.000 0.900 296 V CB 1.406 33.264 31.823 0.060 0.000 0.983 296 V HN 0.475 nan 8.190 nan 0.000 0.459 297 I N 3.672 124.345 120.570 0.171 0.000 2.689 297 I HA 0.889 5.059 4.170 -0.000 0.000 0.299 297 I C 0.120 176.047 176.117 -0.317 0.000 1.059 297 I CA -0.554 60.829 61.300 0.139 0.000 1.055 297 I CB 2.148 40.316 38.000 0.280 0.000 1.243 297 I HN 0.721 nan 8.210 nan 0.000 0.425 298 A N 3.770 126.385 122.820 -0.342 0.000 2.552 298 A HA 1.002 5.322 4.320 -0.000 0.000 0.288 298 A C -1.637 175.764 177.584 -0.305 0.000 1.193 298 A CA -0.643 50.960 52.037 -0.722 0.000 0.713 298 A CB 1.909 20.506 19.000 -0.671 0.000 1.305 298 A HN 0.848 nan 8.150 nan 0.000 0.424 299 A N -0.414 122.298 122.820 -0.180 0.000 2.455 299 A HA 0.877 5.196 4.320 -0.000 0.000 0.300 299 A C -0.539 177.029 177.584 -0.027 0.000 1.040 299 A CA 0.122 52.175 52.037 0.027 0.000 0.697 299 A CB 1.567 20.719 19.000 0.253 0.000 1.265 299 A HN 1.974 nan 8.150 nan 0.000 0.407 300 T N -0.046 114.493 114.554 -0.027 0.000 2.840 300 T HA 0.404 4.754 4.350 -0.000 0.000 0.317 300 T C -0.354 174.335 174.700 -0.018 0.000 1.401 300 T CA -0.270 61.806 62.100 -0.041 0.000 1.028 300 T CB 1.604 70.419 68.868 -0.088 0.000 1.317 300 T HN 0.564 nan 8.240 nan 0.000 0.495 301 N N 0.776 119.466 118.700 -0.017 0.000 2.205 301 N HA 0.256 4.996 4.740 -0.000 0.000 0.201 301 N C -0.025 175.475 175.510 -0.016 0.000 1.128 301 N CA 0.043 53.087 53.050 -0.010 0.000 0.867 301 N CB 0.359 38.843 38.487 -0.005 0.000 0.996 301 N HN 0.292 nan 8.380 nan 0.000 0.503 302 R N 0.386 120.869 120.500 -0.028 0.000 2.653 302 R HA 0.274 4.613 4.340 -0.000 0.000 0.269 302 R C -2.043 174.234 176.300 -0.040 0.000 1.603 302 R CA -1.322 54.762 56.100 -0.028 0.000 1.671 302 R CB 1.032 31.316 30.300 -0.026 0.000 1.300 302 R HN 0.152 nan 8.270 nan 0.000 0.668 303 P HA -0.124 nan 4.420 nan 0.000 0.218 303 P C 0.305 177.582 177.300 -0.038 0.000 1.148 303 P CA 1.100 64.170 63.100 -0.049 0.000 0.822 303 P CB 0.465 32.145 31.700 -0.034 0.000 0.784 304 D N -1.024 119.361 120.400 -0.024 0.000 2.355 304 D HA -0.002 4.638 4.640 -0.000 0.000 0.218 304 D C 1.777 178.066 176.300 -0.019 0.000 1.004 304 D CA 0.352 54.342 54.000 -0.017 0.000 0.880 304 D CB 0.017 40.811 40.800 -0.010 0.000 0.911 304 D HN 0.063 nan 8.370 nan 0.000 0.528 305 V N 0.659 120.558 119.914 -0.025 0.000 3.052 305 V HA 0.013 4.133 4.120 -0.000 0.000 0.254 305 V C 1.319 177.395 176.094 -0.031 0.000 1.100 305 V CA 0.276 62.562 62.300 -0.024 0.000 1.112 305 V CB 0.045 31.854 31.823 -0.024 0.000 0.738 305 V HN 0.113 nan 8.190 nan 0.000 0.469 306 L N 0.700 121.896 121.223 -0.045 0.000 2.483 306 L HA 0.100 4.440 4.340 -0.000 0.000 0.275 306 L C 0.628 177.478 176.870 -0.034 0.000 1.220 306 L CA -0.097 54.710 54.840 -0.056 0.000 0.833 306 L CB -0.056 41.951 42.059 -0.088 0.000 1.102 306 L HN 0.157 nan 8.230 nan 0.000 0.490 307 D N 3.954 124.337 120.400 -0.028 0.000 2.581 307 D HA -0.050 4.590 4.640 -0.000 0.000 0.238 307 D C -1.366 174.930 176.300 -0.007 0.000 1.145 307 D CA -1.182 52.811 54.000 -0.012 0.000 0.866 307 D CB 1.069 41.867 40.800 -0.005 0.000 1.151 307 D HN 0.268 nan 8.370 nan 0.000 0.500 308 P HA -0.137 nan 4.420 nan 0.000 0.225 308 P C 1.023 178.328 177.300 0.009 0.000 1.148 308 P CA 0.793 63.894 63.100 0.002 0.000 0.779 308 P CB 0.114 31.814 31.700 -0.001 0.000 0.780 309 A N 0.433 123.257 122.820 0.007 0.000 1.978 309 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 309 A C 2.328 179.929 177.584 0.029 0.000 1.170 309 A CA 1.249 53.291 52.037 0.009 0.000 0.636 309 A CB -1.618 17.383 19.000 0.002 0.000 0.810 309 A HN 0.180 nan 8.150 nan 0.000 0.448 310 L N -0.899 120.354 121.223 0.051 0.000 2.191 310 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 310 L C 1.767 178.738 176.870 0.168 0.000 1.103 310 L CA 0.766 55.685 54.840 0.133 0.000 0.769 310 L CB -0.193 41.920 42.059 0.090 0.000 0.908 310 L HN 0.385 nan 8.230 nan 0.000 0.438 311 L N -1.134 120.141 121.223 0.087 0.000 2.640 311 L HA 0.133 4.473 4.340 -0.000 0.000 0.230 311 L C 0.857 177.754 176.870 0.045 0.000 1.123 311 L CA -0.248 54.641 54.840 0.081 0.000 0.900 311 L CB -0.209 41.877 42.059 0.045 0.000 1.146 311 L HN 0.142 nan 8.230 nan 0.000 0.484 312 R N 1.070 121.585 120.500 0.025 0.000 2.784 312 R HA 0.131 4.471 4.340 -0.000 0.000 0.266 312 R C -2.148 174.145 176.300 -0.012 0.000 1.044 312 R CA -1.696 54.405 56.100 0.001 0.000 1.151 312 R CB -0.438 29.856 30.300 -0.011 0.000 1.037 312 R HN -0.160 nan 8.270 nan 0.000 0.478 313 P HA -0.096 nan 4.420 nan 0.000 0.261 313 P C 0.508 177.780 177.300 -0.048 0.000 1.173 313 P CA 1.321 64.406 63.100 -0.025 0.000 0.760 313 P CB 0.478 32.167 31.700 -0.019 0.000 0.783 314 G N 2.144 110.907 108.800 -0.062 0.000 2.199 314 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 314 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 314 G C 0.658 175.458 174.900 -0.167 0.000 0.982 314 G CA 0.135 45.176 45.100 -0.098 0.000 0.632 314 G HN 0.529 nan 8.290 nan 0.000 0.529 315 R N -1.331 119.074 120.500 -0.158 0.000 2.471 315 R HA 0.643 4.983 4.340 -0.000 0.000 0.113 315 R C -0.025 176.109 176.300 -0.278 0.000 1.392 315 R CA -0.567 55.379 56.100 -0.257 0.000 1.211 315 R CB -0.206 30.013 30.300 -0.136 0.000 1.102 315 R HN 0.061 nan 8.270 nan 0.000 0.430 316 F N 2.798 122.716 119.950 -0.053 0.000 2.640 316 F HA 0.083 4.610 4.527 -0.000 0.000 0.354 316 F C 0.434 176.218 175.800 -0.027 0.000 1.213 316 F CA -0.235 57.742 58.000 -0.037 0.000 1.314 316 F CB -0.029 38.945 39.000 -0.043 0.000 1.679 316 F HN 0.397 nan 8.300 nan 0.000 0.622 317 D N -0.849 119.598 120.400 0.078 0.000 2.368 317 D HA 0.053 4.693 4.640 -0.000 0.000 0.218 317 D C 0.671 177.001 176.300 0.050 0.000 1.112 317 D CA -0.023 54.008 54.000 0.052 0.000 0.834 317 D CB 0.197 41.004 40.800 0.011 0.000 0.953 317 D HN -0.018 nan 8.370 nan 0.000 0.505 318 R N 0.691 121.235 120.500 0.072 0.000 2.621 318 R HA 0.461 4.801 4.340 -0.000 0.000 0.292 318 R C -1.176 175.176 176.300 0.087 0.000 0.969 318 R CA -0.516 55.623 56.100 0.066 0.000 0.887 318 R CB 1.186 31.521 30.300 0.059 0.000 1.180 318 R HN 0.072 nan 8.270 nan 0.000 0.450 319 Q N 1.731 121.571 119.800 0.067 0.000 2.337 319 Q HA 0.565 4.905 4.340 -0.000 0.000 0.266 319 Q C -0.944 175.092 176.000 0.061 0.000 1.023 319 Q CA -1.072 54.769 55.803 0.063 0.000 0.829 319 Q CB 3.069 31.833 28.738 0.043 0.000 1.306 319 Q HN 0.243 nan 8.270 nan 0.000 0.449 320 V N 2.550 122.505 119.914 0.067 0.000 2.409 320 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 320 V C -0.249 175.876 176.094 0.053 0.000 1.020 320 V CA -0.800 61.539 62.300 0.064 0.000 0.848 320 V CB 1.804 33.677 31.823 0.083 0.000 0.990 320 V HN 0.550 nan 8.190 nan 0.000 0.430 321 V N 6.024 125.963 119.914 0.041 0.000 2.470 321 V HA 0.181 4.301 4.120 -0.000 0.000 0.276 321 V C 0.160 176.274 176.094 0.032 0.000 1.040 321 V CA -0.015 62.305 62.300 0.033 0.000 1.008 321 V CB 1.397 33.234 31.823 0.025 0.000 0.990 321 V HN 0.631 nan 8.190 nan 0.000 0.477 322 V N 5.645 125.580 119.914 0.035 0.000 2.266 322 V HA 0.554 4.674 4.120 -0.000 0.000 0.266 322 V C 0.728 176.840 176.094 0.028 0.000 1.036 322 V CA -0.192 62.128 62.300 0.033 0.000 0.828 322 V CB 0.800 32.651 31.823 0.048 0.000 1.081 322 V HN 0.924 nan 8.190 nan 0.000 0.449 323 G N 2.482 111.296 108.800 0.023 0.000 2.531 323 G HA2 0.700 4.660 3.960 -0.000 0.000 0.313 323 G HA3 0.700 4.660 3.960 -0.000 0.000 0.313 323 G C -0.356 174.560 174.900 0.027 0.000 1.238 323 G CA -0.988 44.126 45.100 0.023 0.000 0.994 323 G HN 0.491 nan 8.290 nan 0.000 0.493 324 L N 1.620 122.861 121.223 0.031 0.000 2.461 324 L HA 0.211 4.550 4.340 -0.000 0.000 0.272 324 L C -1.376 175.517 176.870 0.039 0.000 1.197 324 L CA -1.226 53.639 54.840 0.042 0.000 0.836 324 L CB 0.398 42.487 42.059 0.049 0.000 1.105 324 L HN 0.343 nan 8.230 nan 0.000 0.477 325 P HA 0.096 nan 4.420 nan 0.000 0.271 325 P C -1.218 176.101 177.300 0.033 0.000 1.218 325 P CA -0.555 62.567 63.100 0.036 0.000 0.780 325 P CB 0.631 32.359 31.700 0.046 0.000 0.901 326 D N 0.566 120.977 120.400 0.018 0.000 2.447 326 D HA -0.041 4.599 4.640 -0.000 0.000 0.265 326 D C 1.250 177.553 176.300 0.005 0.000 1.250 326 D CA -0.682 53.325 54.000 0.012 0.000 1.046 326 D CB -0.321 40.483 40.800 0.005 0.000 1.095 326 D HN 0.061 nan 8.370 nan 0.000 0.555 327 V N -0.235 119.677 119.914 -0.004 0.000 2.490 327 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 327 V C 2.500 178.582 176.094 -0.021 0.000 1.061 327 V CA 1.910 64.199 62.300 -0.017 0.000 1.064 327 V CB -0.534 31.275 31.823 -0.022 0.000 0.670 327 V HN 0.514 nan 8.190 nan 0.000 0.461 328 R N -0.382 120.108 120.500 -0.016 0.000 2.075 328 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 328 R C 2.352 178.642 176.300 -0.016 0.000 1.126 328 R CA 1.410 57.498 56.100 -0.019 0.000 0.963 328 R CB -0.836 29.455 30.300 -0.016 0.000 0.858 328 R HN 0.617 nan 8.270 nan 0.000 0.435 329 G N 0.506 109.301 108.800 -0.009 0.000 2.422 329 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 329 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 329 G C 1.325 176.228 174.900 0.005 0.000 1.146 329 G CA 0.456 45.555 45.100 -0.003 0.000 0.769 329 G HN 0.253 nan 8.290 nan 0.000 0.547 330 R N 0.101 120.604 120.500 0.006 0.000 2.075 330 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 330 R C 2.447 178.743 176.300 -0.006 0.000 1.126 330 R CA 1.243 57.351 56.100 0.012 0.000 0.963 330 R CB -0.347 29.948 30.300 -0.008 0.000 0.858 330 R HN 0.527 nan 8.270 nan 0.000 0.435 331 E N 1.198 121.382 120.200 -0.027 0.000 2.077 331 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 331 E C 2.116 178.697 176.600 -0.032 0.000 0.989 331 E CA 1.317 57.693 56.400 -0.041 0.000 0.800 331 E CB 0.063 29.735 29.700 -0.047 0.000 0.746 331 E HN 0.305 nan 8.360 nan 0.000 0.452 332 Q N 0.425 120.209 119.800 -0.026 0.000 2.061 332 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 332 Q C 2.267 178.244 176.000 -0.038 0.000 0.984 332 Q CA 2.003 57.788 55.803 -0.031 0.000 0.846 332 Q CB -0.148 28.573 28.738 -0.028 0.000 0.902 332 Q HN 0.418 nan 8.270 nan 0.000 0.421 333 I N 0.501 121.061 120.570 -0.016 0.000 2.252 333 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 333 I C 2.297 178.424 176.117 0.015 0.000 1.102 333 I CA 0.813 62.106 61.300 -0.012 0.000 1.385 333 I CB -0.206 37.840 38.000 0.077 0.000 1.064 333 I HN 0.268 nan 8.210 nan 0.000 0.414 334 L N 0.513 121.772 121.223 0.060 0.000 2.042 334 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 334 L C 2.569 179.462 176.870 0.038 0.000 1.076 334 L CA 1.589 56.481 54.840 0.086 0.000 0.749 334 L CB -0.583 41.485 42.059 0.015 0.000 0.893 334 L HN 0.170 nan 8.230 nan 0.000 0.432 335 K N -0.468 119.922 120.400 -0.016 0.000 2.063 335 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 335 K C 2.025 178.600 176.600 -0.042 0.000 1.048 335 K CA 1.374 57.646 56.287 -0.026 0.000 0.928 335 K CB -0.320 32.158 32.500 -0.036 0.000 0.713 335 K HN 0.116 nan 8.250 nan 0.000 0.442 336 V N 1.186 121.035 119.914 -0.108 0.000 2.255 336 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 336 V C 2.099 178.090 176.094 -0.171 0.000 1.051 336 V CA 1.779 63.966 62.300 -0.188 0.000 1.018 336 V CB -0.599 31.031 31.823 -0.323 0.000 0.641 336 V HN 0.373 nan 8.190 nan 0.000 0.445 337 H N -1.278 117.817 119.070 0.043 0.000 2.524 337 H HA 0.106 4.662 4.556 -0.000 0.000 0.282 337 H C 2.082 177.453 175.328 0.072 0.000 1.016 337 H CA 1.004 57.086 56.048 0.057 0.000 1.270 337 H CB -0.040 29.766 29.762 0.073 0.000 1.394 337 H HN 0.391 nan 8.280 nan 0.000 0.568 338 M N -0.121 119.571 119.600 0.152 0.000 2.502 338 M HA 0.007 4.487 4.480 -0.000 0.000 0.243 338 M C 2.178 178.527 176.300 0.081 0.000 1.130 338 M CA 0.150 55.530 55.300 0.134 0.000 1.055 338 M CB 0.270 32.941 32.600 0.119 0.000 1.457 338 M HN -0.013 nan 8.290 nan 0.000 0.488 339 R N 1.149 121.679 120.500 0.049 0.000 2.103 339 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 339 R C 1.494 177.816 176.300 0.035 0.000 1.142 339 R CA 1.697 57.814 56.100 0.028 0.000 0.960 339 R CB 0.018 30.323 30.300 0.008 0.000 0.858 339 R HN 0.237 nan 8.270 nan 0.000 0.439 340 R N -0.723 119.804 120.500 0.045 0.000 2.427 340 R HA 0.214 4.554 4.340 -0.000 0.000 0.262 340 R C -0.711 175.616 176.300 0.046 0.000 0.943 340 R CA -0.177 55.947 56.100 0.039 0.000 1.081 340 R CB 1.079 31.400 30.300 0.036 0.000 1.166 340 R HN -0.026 nan 8.270 nan 0.000 0.534 341 V N 3.529 123.480 119.914 0.062 0.000 2.427 341 V HA 0.247 4.367 4.120 -0.000 0.000 0.286 341 V C -2.025 174.108 176.094 0.065 0.000 1.034 341 V CA -2.178 60.163 62.300 0.067 0.000 0.893 341 V CB 1.676 33.557 31.823 0.097 0.000 0.982 341 V HN 0.056 nan 8.190 nan 0.000 0.452 342 P HA 0.251 nan 4.420 nan 0.000 0.271 342 P C -1.035 176.305 177.300 0.066 0.000 1.226 342 P CA 0.093 63.222 63.100 0.049 0.000 0.765 342 P CB 0.692 32.414 31.700 0.038 0.000 0.835 343 L N 2.401 123.661 121.223 0.063 0.000 2.334 343 L HA 0.654 4.994 4.340 -0.000 0.000 0.276 343 L C 0.813 177.715 176.870 0.054 0.000 1.014 343 L CA -1.236 53.650 54.840 0.076 0.000 0.815 343 L CB 1.826 43.924 42.059 0.065 0.000 1.268 343 L HN 0.335 nan 8.230 nan 0.000 0.428 344 A N 3.056 125.912 122.820 0.060 0.000 2.366 344 A HA 0.424 4.744 4.320 -0.000 0.000 0.249 344 A C -1.672 175.927 177.584 0.026 0.000 1.084 344 A CA -1.053 51.010 52.037 0.042 0.000 0.794 344 A CB -0.104 18.925 19.000 0.047 0.000 1.034 344 A HN 0.650 nan 8.150 nan 0.000 0.491 345 P HA -0.184 nan 4.420 nan 0.000 0.217 345 P C 0.646 177.946 177.300 0.000 0.000 1.148 345 P CA 1.743 64.847 63.100 0.007 0.000 0.828 345 P CB -0.016 31.688 31.700 0.005 0.000 0.783 346 D N -1.347 119.056 120.400 0.005 0.000 2.371 346 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 346 D C 0.622 176.912 176.300 -0.018 0.000 0.986 346 D CA 0.285 54.283 54.000 -0.004 0.000 0.899 346 D CB -0.775 40.027 40.800 0.003 0.000 0.902 346 D HN 0.069 nan 8.370 nan 0.000 0.530 347 I N 1.598 122.159 120.570 -0.016 0.000 2.598 347 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 347 I C 0.109 176.175 176.117 -0.086 0.000 1.140 347 I CA 0.465 61.729 61.300 -0.059 0.000 1.420 347 I CB 0.250 38.228 38.000 -0.035 0.000 1.387 347 I HN 0.058 nan 8.210 nan 0.000 0.553 348 D N 5.704 126.025 120.400 -0.131 0.000 2.473 348 D HA 0.399 5.039 4.640 -0.000 0.000 0.253 348 D C 0.584 176.781 176.300 -0.172 0.000 1.233 348 D CA -0.436 53.492 54.000 -0.120 0.000 0.908 348 D CB 1.893 42.639 40.800 -0.089 0.000 1.170 348 D HN 0.568 nan 8.370 nan 0.000 0.558 349 A N 3.220 125.942 122.820 -0.162 0.000 2.019 349 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 349 A C 2.020 179.520 177.584 -0.141 0.000 1.164 349 A CA 1.761 53.691 52.037 -0.180 0.000 0.644 349 A CB -0.196 18.727 19.000 -0.128 0.000 0.805 349 A HN 0.590 nan 8.150 nan 0.000 0.449 350 A N -0.035 122.723 122.820 -0.105 0.000 1.930 350 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 350 A C 2.083 179.611 177.584 -0.094 0.000 1.175 350 A CA 1.425 53.411 52.037 -0.085 0.000 0.627 350 A CB -0.493 18.468 19.000 -0.063 0.000 0.815 350 A HN 0.495 nan 8.150 nan 0.000 0.443 351 I N -0.404 120.103 120.570 -0.105 0.000 2.286 351 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 351 I C 2.218 178.258 176.117 -0.128 0.000 1.104 351 I CA 1.075 62.315 61.300 -0.101 0.000 1.397 351 I CB -0.319 37.627 38.000 -0.091 0.000 1.072 351 I HN 0.296 nan 8.210 nan 0.000 0.417 352 I N 1.046 121.507 120.570 -0.181 0.000 2.208 352 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 352 I C 2.822 178.827 176.117 -0.187 0.000 1.097 352 I CA 1.495 62.666 61.300 -0.215 0.000 1.363 352 I CB -0.536 37.249 38.000 -0.358 0.000 1.051 352 I HN 0.178 nan 8.210 nan 0.000 0.413 353 A N 0.844 123.571 122.820 -0.156 0.000 1.933 353 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 353 A C 2.381 179.894 177.584 -0.119 0.000 1.175 353 A CA 1.510 53.469 52.037 -0.130 0.000 0.628 353 A CB -0.587 18.359 19.000 -0.089 0.000 0.814 353 A HN 0.338 nan 8.150 nan 0.000 0.444 354 R N -0.999 119.441 120.500 -0.100 0.000 2.120 354 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 354 R C 1.981 178.229 176.300 -0.088 0.000 1.123 354 R CA 1.083 57.136 56.100 -0.078 0.000 0.975 354 R CB -0.404 29.857 30.300 -0.064 0.000 0.866 354 R HN 0.507 nan 8.270 nan 0.000 0.446 355 G N -0.099 108.630 108.800 -0.119 0.000 3.042 355 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 355 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 355 G C 0.468 175.249 174.900 -0.199 0.000 1.166 355 G CA 0.330 45.358 45.100 -0.121 0.000 0.767 355 G HN 0.345 nan 8.290 nan 0.000 0.546 356 T N -0.328 114.053 114.554 -0.288 0.000 3.483 356 T HA 0.401 4.751 4.350 -0.000 0.000 0.258 356 T C -2.716 171.860 174.700 -0.206 0.000 1.013 356 T CA -1.689 60.062 62.100 -0.582 0.000 1.078 356 T CB 1.455 69.682 68.868 -1.068 0.000 1.111 356 T HN 0.007 nan 8.240 nan 0.000 0.538 357 P HA 0.265 nan 4.420 nan 0.000 0.266 357 P C 1.205 178.620 177.300 0.191 0.000 1.195 357 P CA 0.924 64.062 63.100 0.064 0.000 0.768 357 P CB 0.506 32.234 31.700 0.046 0.000 0.838 358 G N 1.302 110.201 108.800 0.165 0.000 2.184 358 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 358 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 358 G C -0.046 174.998 174.900 0.240 0.000 0.975 358 G CA -0.340 44.862 45.100 0.170 0.000 0.642 358 G HN 0.390 nan 8.290 nan 0.000 0.536 359 F N 2.632 122.596 119.950 0.022 0.000 2.495 359 F HA 0.497 5.024 4.527 0.000 0.000 0.365 359 F C 1.482 177.298 175.800 0.027 0.000 1.090 359 F CA -0.418 57.599 58.000 0.027 0.000 1.235 359 F CB 1.010 40.032 39.000 0.037 0.000 1.119 359 F HN 0.320 nan 8.300 nan 0.000 0.562 360 S N 1.742 117.511 115.700 0.115 0.000 2.655 360 S HA 0.412 4.882 4.470 -0.000 0.000 0.265 360 S C 1.442 176.109 174.600 0.112 0.000 1.240 360 S CA -0.361 57.889 58.200 0.084 0.000 0.986 360 S CB 1.057 64.271 63.200 0.023 0.000 0.985 360 S HN 0.781 nan 8.310 nan 0.000 0.562 361 G N 0.440 109.296 108.800 0.092 0.000 2.440 361 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 361 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 361 G C 1.554 176.500 174.900 0.077 0.000 1.154 361 G CA 0.915 46.084 45.100 0.114 0.000 0.767 361 G HN 1.112 nan 8.290 nan 0.000 0.552 362 A N 1.019 123.857 122.820 0.029 0.000 1.902 362 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 362 A C 2.105 179.676 177.584 -0.022 0.000 1.181 362 A CA 2.041 54.066 52.037 -0.019 0.000 0.623 362 A CB -0.421 18.564 19.000 -0.026 0.000 0.818 362 A HN 0.283 nan 8.150 nan 0.000 0.443 363 D N 0.185 120.582 120.400 -0.005 0.000 2.123 363 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 363 D C 1.931 178.337 176.300 0.177 0.000 0.992 363 D CA 1.201 55.194 54.000 -0.012 0.000 0.833 363 D CB -0.338 40.353 40.800 -0.182 0.000 0.954 363 D HN 0.476 nan 8.370 nan 0.000 0.455 364 L N 0.621 121.980 121.223 0.227 0.000 2.056 364 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 364 L C 2.595 179.526 176.870 0.101 0.000 1.078 364 L CA 1.014 56.002 54.840 0.247 0.000 0.749 364 L CB -0.416 41.788 42.059 0.243 0.000 0.901 364 L HN -0.041 nan 8.230 nan 0.000 0.433 365 A N 0.538 123.282 122.820 -0.126 0.000 1.902 365 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 365 A C 2.051 179.543 177.584 -0.153 0.000 1.181 365 A CA 2.331 54.109 52.037 -0.432 0.000 0.623 365 A CB -0.860 17.741 19.000 -0.665 0.000 0.818 365 A HN 0.534 nan 8.150 nan 0.000 0.443 366 N N -0.749 117.909 118.700 -0.068 0.000 2.270 366 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 366 N C 1.561 177.084 175.510 0.022 0.000 1.016 366 N CA 1.167 54.199 53.050 -0.030 0.000 0.870 366 N CB -0.252 38.214 38.487 -0.035 0.000 0.979 366 N HN 0.318 nan 8.380 nan 0.000 0.431 367 L N 0.114 121.403 121.223 0.110 0.000 2.017 367 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 367 L C 1.920 178.815 176.870 0.041 0.000 1.073 367 L CA 1.421 56.362 54.840 0.168 0.000 0.745 367 L CB -0.641 41.623 42.059 0.341 0.000 0.894 367 L HN 0.066 nan 8.230 nan 0.000 0.432 368 V N 0.289 120.264 119.914 0.101 0.000 2.295 368 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 368 V C 2.421 178.466 176.094 -0.082 0.000 1.049 368 V CA 1.884 64.211 62.300 0.045 0.000 1.024 368 V CB -0.990 30.954 31.823 0.202 0.000 0.648 368 V HN 0.511 nan 8.190 nan 0.000 0.447 369 N N 0.152 118.822 118.700 -0.050 0.000 2.069 369 N HA -0.161 4.578 4.740 -0.000 0.000 0.191 369 N C 1.845 177.298 175.510 -0.095 0.000 1.031 369 N CA 1.379 54.389 53.050 -0.066 0.000 0.852 369 N CB -0.316 38.134 38.487 -0.062 0.000 1.018 369 N HN 0.495 nan 8.380 nan 0.000 0.423 370 E N 0.773 120.921 120.200 -0.086 0.000 2.150 370 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 370 E C 1.880 178.458 176.600 -0.036 0.000 0.985 370 E CA 0.592 56.943 56.400 -0.081 0.000 0.814 370 E CB -0.204 29.495 29.700 -0.002 0.000 0.752 370 E HN 0.326 nan 8.360 nan 0.000 0.466 371 A N 1.648 124.363 122.820 -0.175 0.000 1.902 371 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 371 A C 2.442 179.933 177.584 -0.154 0.000 1.181 371 A CA 1.933 53.786 52.037 -0.307 0.000 0.623 371 A CB -0.549 17.745 19.000 -1.176 0.000 0.818 371 A HN 0.263 nan 8.150 nan 0.000 0.443 372 A N -0.622 122.104 122.820 -0.157 0.000 1.933 372 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 372 A C 2.121 179.672 177.584 -0.055 0.000 1.175 372 A CA 1.736 53.730 52.037 -0.072 0.000 0.628 372 A CB -0.588 18.382 19.000 -0.051 0.000 0.814 372 A HN 0.626 nan 8.150 nan 0.000 0.444 373 L N -1.615 119.550 121.223 -0.096 0.000 2.046 373 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 373 L C 2.144 178.927 176.870 -0.146 0.000 1.077 373 L CA 1.829 56.580 54.840 -0.148 0.000 0.747 373 L CB -0.795 41.123 42.059 -0.235 0.000 0.896 373 L HN 0.343 nan 8.230 nan 0.000 0.432 374 F N -0.158 119.746 119.950 -0.076 0.000 2.171 374 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 374 F C 2.488 178.259 175.800 -0.047 0.000 1.090 374 F CA 1.259 59.224 58.000 -0.059 0.000 1.293 374 F CB -1.148 37.810 39.000 -0.070 0.000 1.013 374 F HN 0.196 nan 8.300 nan 0.000 0.486 375 A N -0.177 122.715 122.820 0.120 0.000 1.902 375 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 375 A C 2.435 180.043 177.584 0.041 0.000 1.181 375 A CA 1.755 53.831 52.037 0.066 0.000 0.623 375 A CB -1.297 17.725 19.000 0.036 0.000 0.818 375 A HN 0.300 nan 8.150 nan 0.000 0.443 376 A N -0.438 122.391 122.820 0.015 0.000 1.902 376 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 376 A C 2.236 179.822 177.584 0.003 0.000 1.181 376 A CA 1.572 53.609 52.037 -0.001 0.000 0.623 376 A CB -0.460 18.526 19.000 -0.024 0.000 0.818 376 A HN 0.519 nan 8.150 nan 0.000 0.443 377 R N -1.096 119.406 120.500 0.004 0.000 2.120 377 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 377 R C 1.949 178.275 176.300 0.044 0.000 1.123 377 R CA 1.056 57.164 56.100 0.013 0.000 0.975 377 R CB -0.326 29.978 30.300 0.007 0.000 0.866 377 R HN 0.523 nan 8.270 nan 0.000 0.446 378 G N -0.549 108.288 108.800 0.063 0.000 3.042 378 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.212 378 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.212 378 G C 0.038 174.959 174.900 0.034 0.000 1.166 378 G CA -0.235 44.898 45.100 0.055 0.000 0.767 378 G HN 0.314 nan 8.290 nan 0.000 0.546 379 N N -0.114 118.602 118.700 0.027 0.000 2.740 379 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 379 N C -0.473 175.049 175.510 0.020 0.000 1.062 379 N CA 0.552 53.613 53.050 0.018 0.000 0.704 379 N CB -0.682 37.814 38.487 0.015 0.000 0.968 379 N HN 0.207 nan 8.380 nan 0.000 0.547 380 K N 0.478 120.893 120.400 0.024 0.000 2.159 380 K HA 0.257 4.577 4.320 -0.000 0.000 0.266 380 K C 1.237 177.851 176.600 0.023 0.000 0.975 380 K CA -0.588 55.714 56.287 0.025 0.000 0.865 380 K CB 1.260 33.779 32.500 0.032 0.000 1.087 380 K HN 0.249 nan 8.250 nan 0.000 0.446 381 R N 0.966 121.478 120.500 0.021 0.000 2.115 381 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 381 R C 0.901 177.217 176.300 0.026 0.000 1.100 381 R CA 0.924 57.036 56.100 0.020 0.000 0.980 381 R CB 0.307 30.618 30.300 0.018 0.000 0.875 381 R HN 0.490 nan 8.270 nan 0.000 0.445 382 V N -2.523 117.410 119.914 0.032 0.000 3.113 382 V HA 0.563 4.683 4.120 -0.000 0.000 0.316 382 V C -0.325 175.802 176.094 0.054 0.000 1.125 382 V CA -1.139 61.187 62.300 0.043 0.000 1.026 382 V CB 2.049 33.898 31.823 0.044 0.000 1.080 382 V HN -0.228 nan 8.190 nan 0.000 0.444 383 V N 2.891 122.851 119.914 0.076 0.000 2.407 383 V HA 0.643 4.763 4.120 -0.000 0.000 0.278 383 V C 0.545 176.729 176.094 0.151 0.000 1.037 383 V CA 0.333 62.693 62.300 0.100 0.000 0.900 383 V CB 0.800 32.690 31.823 0.111 0.000 0.983 383 V HN 1.246 nan 8.190 nan 0.000 0.459 384 S N 5.199 120.984 115.700 0.141 0.000 2.739 384 S HA 0.558 5.028 4.470 -0.000 0.000 0.306 384 S C 0.896 175.624 174.600 0.214 0.000 1.115 384 S CA -0.940 57.345 58.200 0.142 0.000 0.985 384 S CB 1.496 64.743 63.200 0.077 0.000 1.133 384 S HN 0.399 nan 8.310 nan 0.000 0.541 385 M N 0.732 120.419 119.600 0.144 0.000 2.202 385 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 385 M C 2.128 178.507 176.300 0.132 0.000 1.063 385 M CA 1.087 56.474 55.300 0.145 0.000 1.097 385 M CB -1.356 31.268 32.600 0.041 0.000 1.382 385 M HN 0.680 nan 8.290 nan 0.000 0.413 386 V N 0.439 120.392 119.914 0.064 0.000 2.490 386 V HA -0.243 3.876 4.120 -0.000 0.000 0.250 386 V C 1.880 177.951 176.094 -0.038 0.000 1.061 386 V CA 1.927 64.230 62.300 0.005 0.000 1.064 386 V CB -0.284 31.527 31.823 -0.020 0.000 0.670 386 V HN 0.395 nan 8.190 nan 0.000 0.461 387 E N -0.338 119.860 120.200 -0.003 0.000 2.106 387 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 387 E C 1.840 178.377 176.600 -0.105 0.000 0.984 387 E CA 1.486 57.841 56.400 -0.075 0.000 0.806 387 E CB -0.329 29.362 29.700 -0.015 0.000 0.750 387 E HN 0.712 nan 8.360 nan 0.000 0.458 388 F N 1.094 121.041 119.950 -0.006 0.000 2.171 388 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 388 F C 2.372 178.155 175.800 -0.029 0.000 1.090 388 F CA 1.488 59.490 58.000 0.003 0.000 1.293 388 F CB -0.098 38.901 39.000 -0.003 0.000 1.013 388 F HN 0.073 nan 8.300 nan 0.000 0.486 389 E N 0.603 120.860 120.200 0.095 0.000 2.077 389 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 389 E C 2.072 178.629 176.600 -0.072 0.000 0.989 389 E CA 1.289 57.696 56.400 0.011 0.000 0.800 389 E CB -0.007 29.684 29.700 -0.016 0.000 0.746 389 E HN 0.362 nan 8.360 nan 0.000 0.452 390 K N 0.070 120.333 120.400 -0.229 0.000 2.097 390 K HA -0.108 4.211 4.320 -0.000 0.000 0.206 390 K C 2.137 178.585 176.600 -0.253 0.000 1.049 390 K CA 1.064 57.062 56.287 -0.482 0.000 0.933 390 K CB -0.109 31.675 32.500 -1.193 0.000 0.717 390 K HN 0.118 nan 8.250 nan 0.000 0.442 391 A N 1.808 124.596 122.820 -0.054 0.000 1.898 391 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 391 A C 2.058 179.752 177.584 0.183 0.000 1.181 391 A CA 1.589 53.753 52.037 0.211 0.000 0.620 391 A CB -0.344 18.725 19.000 0.116 0.000 0.819 391 A HN 0.221 nan 8.150 nan 0.000 0.442 392 K N -0.530 119.963 120.400 0.155 0.000 2.097 392 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 392 K C 1.174 177.882 176.600 0.180 0.000 1.049 392 K CA 1.740 58.153 56.287 0.209 0.000 0.933 392 K CB -0.162 32.417 32.500 0.132 0.000 0.717 392 K HN 0.351 nan 8.250 nan 0.000 0.442 393 D N 0.468 120.930 120.400 0.103 0.000 2.149 393 D HA -0.145 4.494 4.640 -0.000 0.000 0.201 393 D C 1.717 178.074 176.300 0.096 0.000 0.972 393 D CA 1.025 55.072 54.000 0.078 0.000 0.835 393 D CB -0.016 40.798 40.800 0.024 0.000 0.966 393 D HN 0.306 nan 8.370 nan 0.000 0.476 394 K N 0.775 121.254 120.400 0.131 0.000 2.057 394 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 394 K C 2.094 178.754 176.600 0.101 0.000 1.049 394 K CA 0.893 57.269 56.287 0.147 0.000 0.931 394 K CB -0.147 32.503 32.500 0.251 0.000 0.714 394 K HN 0.083 nan 8.250 nan 0.000 0.440 395 I N 1.071 121.709 120.570 0.113 0.000 2.252 395 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 395 I C 0.897 177.035 176.117 0.034 0.000 1.102 395 I CA 0.587 61.924 61.300 0.062 0.000 1.385 395 I CB -0.086 37.969 38.000 0.092 0.000 1.064 395 I HN 0.228 nan 8.210 nan 0.000 0.414 396 M N 0.764 120.415 119.600 0.084 0.000 3.742 396 M HA 0.107 4.587 4.480 -0.000 0.000 0.197 396 M C 0.601 176.929 176.300 0.046 0.000 1.417 396 M CA 0.989 56.329 55.300 0.067 0.000 1.653 396 M CB -0.351 32.313 32.600 0.106 0.000 1.079 396 M HN 0.378 nan 8.290 nan 0.000 0.558 397 M N -1.426 118.191 119.600 0.029 0.000 1.851 397 M HA 0.197 4.677 4.480 -0.000 0.000 0.395 397 M C 0.563 176.870 176.300 0.012 0.000 0.809 397 M CA 0.090 55.406 55.300 0.026 0.000 1.182 397 M CB 0.877 33.499 32.600 0.037 0.000 2.382 397 M HN 0.409 nan 8.290 nan 0.000 0.840 398 G N 2.695 111.497 108.800 0.003 0.000 2.915 398 G HA2 0.522 4.482 3.960 -0.000 0.000 0.298 398 G HA3 0.522 4.482 3.960 -0.000 0.000 0.298 398 G C -0.742 174.145 174.900 -0.021 0.000 0.837 398 G CA 0.002 45.094 45.100 -0.013 0.000 1.752 398 G HN 0.385 nan 8.290 nan 0.000 0.526 399 L N 0.000 121.216 121.223 -0.011 0.000 2.949 399 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 399 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 399 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502