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 1ltj_1_B DATA FIRST_RESID 161 DATA SEQUENCE IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS cNIPVVSGKE DATA SEQUENCE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT VIQNRQDGSV DATA SEQUENCE DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS QLTRMGPTEL DATA SEQUENCE LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG NALMDGASQL DATA SEQUENCE MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG GWWYNRcHAA DATA SEQUENCE NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM SMKIRPFF 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 161 I HA 0.000 nan 4.170 nan 0.000 0.288 161 I C 0.000 176.116 176.117 -0.001 0.000 1.063 161 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 161 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 162 P HA -0.177 nan 4.420 nan 0.000 0.207 162 P C 1.266 178.565 177.300 -0.002 0.000 0.993 162 P CA 2.436 65.535 63.100 -0.002 0.000 0.885 162 P CB -0.785 30.914 31.700 -0.002 0.000 0.600 163 T N -3.564 110.989 114.554 -0.002 0.000 3.308 163 T HA -0.040 4.305 4.350 -0.007 0.000 0.255 163 T C 1.608 176.307 174.700 -0.002 0.000 1.162 163 T CA 0.377 62.476 62.100 -0.002 0.000 1.031 163 T CB -0.961 67.905 68.868 -0.003 0.000 0.973 163 T HN 0.178 nan 8.240 nan 0.000 0.544 164 N N 1.599 120.298 118.700 -0.002 0.000 2.132 164 N HA 0.033 4.769 4.740 -0.007 0.000 0.187 164 N C 1.817 177.326 175.510 -0.002 0.000 1.038 164 N CA 0.896 53.944 53.050 -0.002 0.000 0.846 164 N CB -0.364 38.123 38.487 -0.001 0.000 1.012 164 N HN 0.432 nan 8.380 nan 0.000 0.429 165 L N 1.089 122.311 121.223 -0.002 0.000 2.261 165 L HA -0.116 4.219 4.340 -0.007 0.000 0.216 165 L C 2.684 179.552 176.870 -0.002 0.000 1.114 165 L CA 0.809 55.648 54.840 -0.002 0.000 0.777 165 L CB -0.175 41.883 42.059 -0.002 0.000 0.910 165 L HN 0.206 nan 8.230 nan 0.000 0.440 166 R N -0.919 119.580 120.500 -0.002 0.000 2.070 166 R HA -0.138 4.197 4.340 -0.007 0.000 0.232 166 R C 2.211 178.509 176.300 -0.003 0.000 1.138 166 R CA 1.506 57.605 56.100 -0.003 0.000 0.936 166 R CB -0.656 29.642 30.300 -0.003 0.000 0.839 166 R HN 0.150 nan 8.270 nan 0.000 0.429 167 V N 1.392 121.304 119.914 -0.003 0.000 2.295 167 V HA -0.218 3.898 4.120 -0.007 0.000 0.246 167 V C 2.240 178.332 176.094 -0.004 0.000 1.049 167 V CA 1.470 63.767 62.300 -0.004 0.000 1.024 167 V CB -0.451 31.370 31.823 -0.004 0.000 0.648 167 V HN 0.190 nan 8.190 nan 0.000 0.447 168 L N -0.200 121.021 121.223 -0.003 0.000 2.129 168 L HA -0.175 4.161 4.340 -0.007 0.000 0.212 168 L C 2.517 179.385 176.870 -0.003 0.000 1.087 168 L CA 1.934 56.773 54.840 -0.003 0.000 0.757 168 L CB -0.868 41.190 42.059 -0.002 0.000 0.896 168 L HN 0.273 nan 8.230 nan 0.000 0.434 169 R N -1.508 118.989 120.500 -0.003 0.000 2.062 169 R HA -0.122 4.214 4.340 -0.007 0.000 0.229 169 R C 2.587 178.885 176.300 -0.005 0.000 1.128 169 R CA 1.291 57.389 56.100 -0.004 0.000 0.960 169 R CB -0.263 30.035 30.300 -0.003 0.000 0.855 169 R HN 0.314 nan 8.270 nan 0.000 0.432 170 S N 0.436 116.133 115.700 -0.005 0.000 2.365 170 S HA -0.155 4.311 4.470 -0.007 0.000 0.225 170 S C 1.930 176.525 174.600 -0.007 0.000 1.039 170 S CA 1.634 59.831 58.200 -0.006 0.000 1.033 170 S CB -0.252 62.944 63.200 -0.006 0.000 0.887 170 S HN 0.375 nan 8.310 nan 0.000 0.447 171 I N 1.092 121.658 120.570 -0.007 0.000 2.202 171 I HA -0.154 4.012 4.170 -0.007 0.000 0.242 171 I C 2.347 178.460 176.117 -0.008 0.000 1.091 171 I CA 1.065 62.360 61.300 -0.008 0.000 1.368 171 I CB -0.419 37.577 38.000 -0.008 0.000 1.058 171 I HN 0.304 nan 8.210 nan 0.000 0.410 172 L N 0.452 121.671 121.223 -0.006 0.000 2.042 172 L HA -0.222 4.113 4.340 -0.007 0.000 0.210 172 L C 2.544 179.410 176.870 -0.007 0.000 1.076 172 L CA 1.582 56.418 54.840 -0.006 0.000 0.749 172 L CB -0.563 41.494 42.059 -0.004 0.000 0.893 172 L HN 0.316 nan 8.230 nan 0.000 0.432 173 E N -0.424 119.772 120.200 -0.006 0.000 2.150 173 E HA -0.204 4.142 4.350 -0.007 0.000 0.193 173 E C 1.847 178.443 176.600 -0.008 0.000 0.985 173 E CA 0.741 57.137 56.400 -0.007 0.000 0.814 173 E CB -0.155 29.541 29.700 -0.006 0.000 0.752 173 E HN 0.440 nan 8.360 nan 0.000 0.466 174 N N 1.594 120.289 118.700 -0.009 0.000 2.058 174 N HA -0.149 4.586 4.740 -0.007 0.000 0.191 174 N C 1.973 177.477 175.510 -0.011 0.000 1.037 174 N CA 1.042 54.086 53.050 -0.010 0.000 0.848 174 N CB -0.140 38.341 38.487 -0.011 0.000 1.021 174 N HN 0.138 nan 8.380 nan 0.000 0.422 175 L N 1.097 122.313 121.223 -0.011 0.000 1.990 175 L HA -0.177 4.159 4.340 -0.007 0.000 0.213 175 L C 2.899 179.763 176.870 -0.011 0.000 1.072 175 L CA 1.306 56.138 54.840 -0.012 0.000 0.755 175 L CB -0.654 41.398 42.059 -0.011 0.000 0.889 175 L HN 0.277 nan 8.230 nan 0.000 0.432 176 R N 0.173 120.667 120.500 -0.009 0.000 2.133 176 R HA -0.231 4.105 4.340 -0.007 0.000 0.245 176 R C 2.332 178.626 176.300 -0.009 0.000 1.137 176 R CA 2.426 58.521 56.100 -0.009 0.000 0.947 176 R CB -0.369 29.927 30.300 -0.007 0.000 0.865 176 R HN 0.277 nan 8.270 nan 0.000 0.437 177 S N 0.455 116.149 115.700 -0.010 0.000 2.368 177 S HA -0.082 4.384 4.470 -0.007 0.000 0.225 177 S C 1.750 176.343 174.600 -0.011 0.000 1.030 177 S CA 1.345 59.539 58.200 -0.010 0.000 0.999 177 S CB -0.082 63.113 63.200 -0.009 0.000 0.844 177 S HN 0.397 nan 8.310 nan 0.000 0.459 178 K N 0.702 121.095 120.400 -0.012 0.000 2.209 178 K HA 0.039 4.354 4.320 -0.007 0.000 0.204 178 K C 1.827 178.419 176.600 -0.014 0.000 1.048 178 K CA 0.897 57.176 56.287 -0.014 0.000 0.940 178 K CB -0.277 32.214 32.500 -0.015 0.000 0.729 178 K HN 0.394 nan 8.250 nan 0.000 0.451 179 I N 0.919 121.481 120.570 -0.013 0.000 2.439 179 I HA -0.239 3.926 4.170 -0.007 0.000 0.251 179 I C 2.554 178.663 176.117 -0.014 0.000 1.139 179 I CA 0.885 62.177 61.300 -0.013 0.000 1.438 179 I CB -0.133 37.860 38.000 -0.011 0.000 1.085 179 I HN 0.142 nan 8.210 nan 0.000 0.427 180 Q N 1.979 121.771 119.800 -0.013 0.000 2.230 180 Q HA -0.209 4.126 4.340 -0.007 0.000 0.202 180 Q C 2.009 178.000 176.000 -0.015 0.000 0.963 180 Q CA 1.668 57.463 55.803 -0.013 0.000 0.866 180 Q CB -0.227 28.504 28.738 -0.012 0.000 0.931 180 Q HN 0.410 nan 8.270 nan 0.000 0.452 181 K N -0.363 120.028 120.400 -0.014 0.000 2.031 181 K HA -0.057 4.258 4.320 -0.007 0.000 0.205 181 K C 1.928 178.518 176.600 -0.016 0.000 1.049 181 K CA 1.154 57.432 56.287 -0.014 0.000 0.939 181 K CB -0.143 32.348 32.500 -0.014 0.000 0.717 181 K HN 0.330 nan 8.250 nan 0.000 0.438 182 L N 0.820 122.032 121.223 -0.017 0.000 2.056 182 L HA -0.124 4.211 4.340 -0.007 0.000 0.207 182 L C 2.409 179.266 176.870 -0.022 0.000 1.078 182 L CA 1.363 56.192 54.840 -0.018 0.000 0.749 182 L CB -0.528 41.520 42.059 -0.017 0.000 0.901 182 L HN 0.282 nan 8.230 nan 0.000 0.433 183 E N -0.222 119.965 120.200 -0.021 0.000 2.097 183 E HA -0.231 4.115 4.350 -0.007 0.000 0.196 183 E C 2.401 178.982 176.600 -0.032 0.000 1.000 183 E CA 1.546 57.931 56.400 -0.025 0.000 0.804 183 E CB -0.038 29.650 29.700 -0.021 0.000 0.740 183 E HN 0.267 nan 8.360 nan 0.000 0.454 184 S N 0.355 116.038 115.700 -0.028 0.000 2.348 184 S HA -0.166 4.299 4.470 -0.007 0.000 0.221 184 S C 1.425 176.001 174.600 -0.040 0.000 1.033 184 S CA 1.438 59.619 58.200 -0.032 0.000 1.010 184 S CB -0.177 63.010 63.200 -0.021 0.000 0.891 184 S HN 0.197 nan 8.310 nan 0.000 0.442 185 D N 0.454 120.836 120.400 -0.030 0.000 2.178 185 D HA -0.043 4.593 4.640 -0.007 0.000 0.201 185 D C 1.816 178.089 176.300 -0.046 0.000 0.980 185 D CA 0.669 54.653 54.000 -0.026 0.000 0.842 185 D CB -0.227 40.565 40.800 -0.014 0.000 0.948 185 D HN 0.237 nan 8.370 nan 0.000 0.472 186 V N 0.003 119.888 119.914 -0.048 0.000 2.719 186 V HA -0.109 4.007 4.120 -0.007 0.000 0.252 186 V C 2.281 178.323 176.094 -0.088 0.000 1.065 186 V CA 1.129 63.396 62.300 -0.055 0.000 1.086 186 V CB -0.138 31.662 31.823 -0.039 0.000 0.700 186 V HN 0.128 nan 8.190 nan 0.000 0.467 187 S N 0.337 115.979 115.700 -0.096 0.000 2.387 187 S HA -0.087 4.379 4.470 -0.007 0.000 0.226 187 S C 2.247 176.718 174.600 -0.214 0.000 1.026 187 S CA 1.300 59.428 58.200 -0.120 0.000 0.972 187 S CB -0.288 62.857 63.200 -0.091 0.000 0.814 187 S HN 0.637 nan 8.310 nan 0.000 0.477 188 A N 1.261 123.919 122.820 -0.269 0.000 1.858 188 A HA -0.165 4.151 4.320 -0.007 0.000 0.216 188 A C 2.107 179.141 177.584 -0.917 0.000 1.190 188 A CA 1.801 53.492 52.037 -0.577 0.000 0.617 188 A CB -0.863 17.924 19.000 -0.356 0.000 0.827 188 A HN 0.393 nan 8.150 nan 0.000 0.443 189 Q N -0.559 118.987 119.800 -0.424 0.000 2.096 189 Q HA -0.154 4.182 4.340 -0.007 0.000 0.204 189 Q C 2.057 177.949 176.000 -0.179 0.000 0.982 189 Q CA 1.985 57.672 55.803 -0.194 0.000 0.850 189 Q CB -0.412 28.307 28.738 -0.033 0.000 0.901 189 Q HN 0.640 nan 8.270 nan 0.000 0.422 190 M N -0.125 119.369 119.600 -0.177 0.000 2.149 190 M HA -0.183 4.293 4.480 -0.007 0.000 0.261 190 M C 1.813 178.040 176.300 -0.122 0.000 1.064 190 M CA 1.685 56.918 55.300 -0.112 0.000 1.102 190 M CB -0.585 31.958 32.600 -0.095 0.000 1.369 190 M HN 0.333 nan 8.290 nan 0.000 0.408 191 E N -0.482 119.580 120.200 -0.230 0.000 2.072 191 E HA -0.175 4.171 4.350 -0.007 0.000 0.190 191 E C 1.861 178.438 176.600 -0.039 0.000 0.982 191 E CA 1.099 57.400 56.400 -0.165 0.000 0.803 191 E CB -0.195 29.366 29.700 -0.230 0.000 0.755 191 E HN 0.491 nan 8.360 nan 0.000 0.453 192 Y N 0.184 120.481 120.300 -0.005 0.000 2.333 192 Y HA -0.147 4.401 4.550 -0.003 0.000 0.290 192 Y C 2.139 178.037 175.900 -0.003 0.000 1.144 192 Y CA -0.172 57.925 58.100 -0.004 0.000 1.228 192 Y CB -0.884 37.572 38.460 -0.006 0.000 0.985 192 Y HN 0.115 nan 8.280 nan 0.000 0.542 193 C N 0.237 119.601 119.300 0.106 0.000 2.551 193 C HA 0.063 4.519 4.460 -0.007 0.000 0.284 193 C C 2.057 177.071 174.990 0.040 0.000 1.329 193 C CA -0.007 59.049 59.018 0.063 0.000 1.683 193 C CB -1.659 26.101 27.740 0.033 0.000 1.730 193 C HN 0.412 nan 8.230 nan 0.000 0.591 194 R N 0.909 121.435 120.500 0.043 0.000 2.310 194 R HA 0.038 4.374 4.340 -0.007 0.000 0.202 194 R C 0.406 176.726 176.300 0.033 0.000 0.933 194 R CA 0.593 56.710 56.100 0.029 0.000 1.054 194 R CB 0.056 30.370 30.300 0.023 0.000 0.985 194 R HN 0.651 nan 8.270 nan 0.000 0.489 195 T N -1.461 113.120 114.554 0.044 0.000 2.932 195 T HA 0.412 4.757 4.350 -0.007 0.000 0.318 195 T C -2.810 171.912 174.700 0.036 0.000 1.265 195 T CA -1.692 60.429 62.100 0.036 0.000 1.036 195 T CB 2.771 71.660 68.868 0.035 0.000 1.209 195 T HN -0.191 nan 8.240 nan 0.000 0.484 196 P HA 0.502 nan 4.420 nan 0.000 0.281 196 P C 0.034 177.345 177.300 0.018 0.000 1.281 196 P CA -0.551 62.563 63.100 0.023 0.000 0.811 196 P CB 0.588 32.299 31.700 0.017 0.000 1.154 197 C N -1.080 118.230 119.300 0.016 0.000 2.422 197 C HA 0.888 5.344 4.460 -0.007 0.000 0.364 197 C C 0.553 175.548 174.990 0.007 0.000 1.251 197 C CA -0.175 58.849 59.018 0.010 0.000 2.441 197 C CB 0.201 27.949 27.740 0.013 0.000 2.393 197 C HN 0.785 nan 8.230 nan 0.000 0.606 198 T N -1.139 113.416 114.554 0.003 0.000 2.883 198 T HA 0.780 5.125 4.350 -0.007 0.000 0.301 198 T C -0.611 174.088 174.700 -0.002 0.000 1.158 198 T CA -0.186 61.915 62.100 0.001 0.000 1.007 198 T CB 1.026 69.893 68.868 -0.002 0.000 1.186 198 T HN 2.143 nan 8.240 nan 0.000 0.499 199 V N -1.994 117.919 119.914 -0.002 0.000 3.181 199 V HA 0.961 5.077 4.120 -0.007 0.000 0.308 199 V C -0.823 175.267 176.094 -0.007 0.000 1.214 199 V CA -1.051 61.247 62.300 -0.004 0.000 1.053 199 V CB 1.900 33.725 31.823 0.002 0.000 1.069 199 V HN 1.088 nan 8.190 nan 0.000 0.441 200 S N 0.394 116.088 115.700 -0.010 0.000 2.496 200 S HA 0.409 4.875 4.470 -0.007 0.000 0.221 200 S C -0.699 173.897 174.600 -0.007 0.000 1.260 200 S CA -0.374 57.820 58.200 -0.010 0.000 1.181 200 S CB 0.736 63.925 63.200 -0.017 0.000 1.136 200 S HN 0.934 nan 8.310 nan 0.000 0.467 201 c N 3.674 122.275 118.600 0.001 0.000 2.184 201 c HA 0.392 4.958 4.570 -0.007 0.000 0.328 201 c C 0.643 174.738 174.090 0.008 0.000 1.081 201 c CA -1.580 54.756 56.329 0.012 0.000 1.533 201 c CB -1.450 41.067 42.510 0.011 0.000 1.905 201 c HN 0.687 nan 8.230 nan 0.000 0.439 202 N N 2.240 120.952 118.700 0.020 0.000 2.412 202 N HA 0.147 4.882 4.740 -0.007 0.000 0.258 202 N C -0.027 175.474 175.510 -0.014 0.000 1.236 202 N CA 0.386 53.441 53.050 0.009 0.000 0.882 202 N CB 0.796 39.298 38.487 0.026 0.000 1.066 202 N HN 0.600 nan 8.380 nan 0.000 0.465 203 I N 3.618 124.169 120.570 -0.033 0.000 2.471 203 I HA 0.110 4.276 4.170 -0.007 0.000 0.286 203 I C -1.652 174.411 176.117 -0.090 0.000 1.079 203 I CA -1.520 59.742 61.300 -0.064 0.000 1.398 203 I CB 0.171 38.145 38.000 -0.043 0.000 1.403 203 I HN 0.201 nan 8.210 nan 0.000 0.530 204 P HA 0.053 nan 4.420 nan 0.000 0.268 204 P C 0.885 178.137 177.300 -0.080 0.000 1.205 204 P CA -0.324 62.666 63.100 -0.184 0.000 0.771 204 P CB 0.901 32.357 31.700 -0.407 0.000 0.858 205 V N 2.773 122.656 119.914 -0.053 0.000 2.261 205 V HA -0.133 3.982 4.120 -0.007 0.000 0.246 205 V C 1.398 177.494 176.094 0.003 0.000 1.047 205 V CA 1.278 63.565 62.300 -0.022 0.000 1.015 205 V CB -0.329 31.481 31.823 -0.020 0.000 0.642 205 V HN 0.421 nan 8.190 nan 0.000 0.446 206 V N 0.601 120.532 119.914 0.028 0.000 2.673 206 V HA 0.316 4.431 4.120 -0.007 0.000 0.303 206 V C 0.201 176.342 176.094 0.078 0.000 1.046 206 V CA 1.004 63.332 62.300 0.047 0.000 1.126 206 V CB 1.227 33.087 31.823 0.062 0.000 0.934 206 V HN 0.503 nan 8.190 nan 0.000 0.487 207 S N 3.607 119.321 115.700 0.022 0.000 2.685 207 S HA 0.989 5.454 4.470 -0.007 0.000 0.282 207 S C -0.379 174.195 174.600 -0.042 0.000 1.159 207 S CA 0.097 58.298 58.200 0.002 0.000 0.833 207 S CB 1.865 65.057 63.200 -0.013 0.000 1.151 207 S HN 1.554 nan 8.310 nan 0.000 0.485 208 G N 0.913 109.671 108.800 -0.070 0.000 2.488 208 G HA2 0.351 4.307 3.960 -0.007 0.000 0.301 208 G HA3 0.351 4.307 3.960 -0.007 0.000 0.301 208 G C -0.504 174.338 174.900 -0.096 0.000 1.339 208 G CA -0.560 44.492 45.100 -0.080 0.000 0.803 208 G HN 0.642 nan 8.290 nan 0.000 0.482 209 K N -0.428 119.923 120.400 -0.081 0.000 2.209 209 K HA 0.055 4.371 4.320 -0.007 0.000 0.204 209 K C 0.406 176.946 176.600 -0.100 0.000 1.048 209 K CA 2.107 58.345 56.287 -0.080 0.000 0.940 209 K CB 0.037 32.507 32.500 -0.051 0.000 0.729 209 K HN 0.613 nan 8.250 nan 0.000 0.451 210 E N -3.682 116.456 120.200 -0.104 0.000 2.427 210 E HA 0.101 4.447 4.350 -0.007 0.000 0.279 210 E C 0.227 176.748 176.600 -0.132 0.000 1.120 210 E CA -0.665 55.672 56.400 -0.105 0.000 0.869 210 E CB -0.217 29.443 29.700 -0.067 0.000 1.393 210 E HN -0.158 nan 8.360 nan 0.000 0.443 211 c N -0.062 118.458 118.600 -0.133 0.000 2.396 211 c HA -0.147 4.419 4.570 -0.007 0.000 0.277 211 c C 2.292 176.264 174.090 -0.197 0.000 1.231 211 c CA 1.645 57.855 56.329 -0.199 0.000 1.775 211 c CB -0.880 41.554 42.510 -0.127 0.000 2.036 211 c HN 0.912 nan 8.230 nan 0.000 0.484 212 E N 1.385 121.493 120.200 -0.153 0.000 2.110 212 E HA -0.213 4.133 4.350 -0.007 0.000 0.193 212 E C 2.003 178.539 176.600 -0.106 0.000 0.988 212 E CA 1.791 58.108 56.400 -0.137 0.000 0.804 212 E CB -0.468 29.169 29.700 -0.105 0.000 0.745 212 E HN 0.711 nan 8.360 nan 0.000 0.458 213 E N -0.341 119.802 120.200 -0.096 0.000 2.107 213 E HA -0.120 4.226 4.350 -0.007 0.000 0.191 213 E C 2.163 178.695 176.600 -0.113 0.000 0.982 213 E CA 1.072 57.423 56.400 -0.081 0.000 0.809 213 E CB -0.145 29.516 29.700 -0.066 0.000 0.756 213 E HN 0.381 nan 8.360 nan 0.000 0.459 214 I N 0.685 121.153 120.570 -0.170 0.000 2.179 214 I HA -0.258 3.908 4.170 -0.007 0.000 0.242 214 I C 2.537 178.527 176.117 -0.211 0.000 1.088 214 I CA 0.622 61.787 61.300 -0.225 0.000 1.357 214 I CB -0.211 37.532 38.000 -0.428 0.000 1.051 214 I HN 0.262 nan 8.210 nan 0.000 0.409 215 I N 1.079 121.517 120.570 -0.220 0.000 2.208 215 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 215 I C 2.510 178.563 176.117 -0.107 0.000 1.097 215 I CA 1.767 62.971 61.300 -0.159 0.000 1.363 215 I CB -0.391 37.525 38.000 -0.140 0.000 1.051 215 I HN 0.049 nan 8.210 nan 0.000 0.413 216 R N 0.013 120.452 120.500 -0.101 0.000 2.189 216 R HA -0.039 4.297 4.340 -0.007 0.000 0.218 216 R C 1.850 178.109 176.300 -0.069 0.000 1.074 216 R CA 0.852 56.904 56.100 -0.080 0.000 0.991 216 R CB -0.126 30.130 30.300 -0.075 0.000 0.883 216 R HN 0.312 nan 8.270 nan 0.000 0.457 217 K N -0.759 119.598 120.400 -0.073 0.000 2.444 217 K HA 0.080 4.396 4.320 -0.007 0.000 0.193 217 K C 0.460 177.033 176.600 -0.044 0.000 1.024 217 K CA 0.589 56.843 56.287 -0.055 0.000 1.077 217 K CB 0.910 33.378 32.500 -0.054 0.000 0.833 217 K HN 0.361 nan 8.250 nan 0.000 0.517 218 G N 0.765 109.535 108.800 -0.050 0.000 2.138 218 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.193 218 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.193 218 G C 0.166 175.054 174.900 -0.020 0.000 0.998 218 G CA -0.364 44.717 45.100 -0.033 0.000 0.668 218 G HN 0.371 nan 8.290 nan 0.000 0.516 219 G N 0.830 109.606 108.800 -0.039 0.000 2.663 219 G HA2 0.552 4.507 3.960 -0.007 0.000 0.320 219 G HA3 0.552 4.507 3.960 -0.007 0.000 0.320 219 G C 0.624 175.513 174.900 -0.019 0.000 0.937 219 G CA 0.336 45.441 45.100 0.007 0.000 1.332 219 G HN 0.696 nan 8.290 nan 0.000 0.461 220 E N 1.089 121.301 120.200 0.019 0.000 2.465 220 E HA 0.042 4.387 4.350 -0.007 0.000 0.195 220 E C 0.337 176.960 176.600 0.038 0.000 1.028 220 E CA -0.304 56.103 56.400 0.012 0.000 0.899 220 E CB 0.181 29.882 29.700 0.002 0.000 1.032 220 E HN 0.370 nan 8.360 nan 0.000 0.468 221 T N -1.503 113.097 114.554 0.076 0.000 2.829 221 T HA 0.396 4.742 4.350 -0.007 0.000 0.280 221 T C -0.143 174.623 174.700 0.111 0.000 0.999 221 T CA -0.805 61.330 62.100 0.057 0.000 0.983 221 T CB 1.800 70.648 68.868 -0.032 0.000 0.968 221 T HN -0.075 nan 8.240 nan 0.000 0.446 222 S N 3.424 119.181 115.700 0.096 0.000 2.430 222 S HA 0.396 4.861 4.470 -0.007 0.000 0.282 222 S C 0.174 174.758 174.600 -0.026 0.000 1.186 222 S CA -0.583 57.672 58.200 0.090 0.000 1.060 222 S CB -0.404 62.935 63.200 0.231 0.000 0.966 222 S HN 0.886 nan 8.310 nan 0.000 0.501 223 E N 2.331 122.334 120.200 -0.328 0.000 2.377 223 E HA 0.342 4.688 4.350 -0.007 0.000 0.266 223 E C -1.008 175.213 176.600 -0.631 0.000 1.111 223 E CA -1.078 55.062 56.400 -0.433 0.000 0.889 223 E CB 0.711 30.229 29.700 -0.304 0.000 1.644 223 E HN 0.423 nan 8.360 nan 0.000 0.464 224 M N 1.362 120.760 119.600 -0.336 0.000 2.211 224 M HA 0.347 4.823 4.480 -0.007 0.000 0.356 224 M C -1.792 174.324 176.300 -0.307 0.000 1.216 224 M CA -0.079 55.108 55.300 -0.188 0.000 1.134 224 M CB 0.214 32.790 32.600 -0.040 0.000 1.564 224 M HN 0.586 nan 8.290 nan 0.000 0.463 225 Y N 3.226 123.445 120.300 -0.135 0.000 2.576 225 Y HA 0.532 5.078 4.550 -0.007 0.000 0.346 225 Y C -1.024 174.814 175.900 -0.104 0.000 1.018 225 Y CA -0.894 57.135 58.100 -0.119 0.000 1.050 225 Y CB 1.726 40.107 38.460 -0.132 0.000 1.280 225 Y HN 0.600 nan 8.280 nan 0.000 0.474 226 L N 4.415 125.678 121.223 0.066 0.000 2.272 226 L HA 0.631 4.967 4.340 -0.007 0.000 0.289 226 L C -0.660 176.157 176.870 -0.087 0.000 1.032 226 L CA -0.501 54.319 54.840 -0.032 0.000 0.810 226 L CB 0.404 42.444 42.059 -0.032 0.000 1.205 226 L HN 0.527 nan 8.230 nan 0.000 0.422 227 I N 1.249 121.675 120.570 -0.241 0.000 2.785 227 I HA 0.626 4.792 4.170 -0.007 0.000 0.302 227 I C -0.895 174.982 176.117 -0.401 0.000 1.069 227 I CA -0.767 60.358 61.300 -0.292 0.000 1.045 227 I CB 2.068 39.883 38.000 -0.308 0.000 1.236 227 I HN 0.689 nan 8.210 nan 0.000 0.429 228 Q N 4.704 124.354 119.800 -0.249 0.000 2.771 228 Q HA 0.430 4.766 4.340 -0.007 0.000 0.247 228 Q C -2.314 173.619 176.000 -0.112 0.000 0.986 228 Q CA -1.659 54.034 55.803 -0.182 0.000 0.713 228 Q CB 1.836 30.517 28.738 -0.096 0.000 1.241 228 Q HN 0.494 nan 8.270 nan 0.000 0.488 229 P HA -0.137 nan 4.420 nan 0.000 0.217 229 P C -0.540 176.755 177.300 -0.009 0.000 1.148 229 P CA 1.478 64.561 63.100 -0.028 0.000 0.834 229 P CB 0.253 31.979 31.700 0.044 0.000 0.783 230 D N -4.920 115.480 120.400 0.001 0.000 2.722 230 D HA 0.106 4.742 4.640 -0.007 0.000 0.231 230 D C 0.536 176.842 176.300 0.011 0.000 1.218 230 D CA -0.372 53.631 54.000 0.005 0.000 0.753 230 D CB 0.078 40.886 40.800 0.013 0.000 1.471 230 D HN -0.406 nan 8.370 nan 0.000 0.455 231 S N 0.372 116.075 115.700 0.005 0.000 2.434 231 S HA -0.227 4.238 4.470 -0.007 0.000 0.243 231 S C 1.628 176.237 174.600 0.016 0.000 1.045 231 S CA 1.767 59.971 58.200 0.007 0.000 1.019 231 S CB -0.288 62.914 63.200 0.004 0.000 0.811 231 S HN 0.514 nan 8.310 nan 0.000 0.485 232 S N 0.777 116.490 115.700 0.021 0.000 2.462 232 S HA -0.073 4.393 4.470 -0.007 0.000 0.219 232 S C 1.162 175.783 174.600 0.035 0.000 1.048 232 S CA 0.970 59.186 58.200 0.027 0.000 1.119 232 S CB -0.400 62.818 63.200 0.031 0.000 1.100 232 S HN 0.332 nan 8.310 nan 0.000 0.411 233 V N 3.444 123.389 119.914 0.051 0.000 3.133 233 V HA 0.166 4.281 4.120 -0.007 0.000 0.305 233 V C 0.407 176.543 176.094 0.070 0.000 1.084 233 V CA -0.682 61.658 62.300 0.067 0.000 1.089 233 V CB 0.636 32.516 31.823 0.095 0.000 1.073 233 V HN 0.521 nan 8.190 nan 0.000 0.477 234 K N 2.223 122.668 120.400 0.075 0.000 2.202 234 K HA 0.397 4.713 4.320 -0.007 0.000 0.264 234 K C -2.714 173.940 176.600 0.090 0.000 1.010 234 K CA -1.426 54.899 56.287 0.063 0.000 0.940 234 K CB -0.068 32.464 32.500 0.053 0.000 0.983 234 K HN 0.303 nan 8.250 nan 0.000 0.475 235 P HA -0.060 nan 4.420 nan 0.000 0.266 235 P C -1.414 175.913 177.300 0.045 0.000 1.193 235 P CA 0.259 63.337 63.100 -0.035 0.000 0.770 235 P CB 0.042 31.712 31.700 -0.050 0.000 0.836 236 Y N -0.839 119.454 120.300 -0.012 0.000 2.581 236 Y HA 0.650 5.195 4.550 -0.007 0.000 0.345 236 Y C -0.154 175.733 175.900 -0.021 0.000 1.036 236 Y CA -1.734 56.354 58.100 -0.021 0.000 1.042 236 Y CB 1.211 39.654 38.460 -0.028 0.000 1.289 236 Y HN 0.126 nan 8.280 nan 0.000 0.471 237 R N 1.461 122.069 120.500 0.180 0.000 2.490 237 R HA 0.683 5.018 4.340 -0.007 0.000 0.280 237 R C -1.208 175.169 176.300 0.129 0.000 1.077 237 R CA -0.783 55.365 56.100 0.079 0.000 1.065 237 R CB 1.608 31.918 30.300 0.016 0.000 1.003 237 R HN 0.658 nan 8.270 nan 0.000 0.470 238 V N 2.699 122.662 119.914 0.080 0.000 3.178 238 V HA 0.277 4.393 4.120 -0.007 0.000 0.302 238 V C -1.888 174.307 176.094 0.169 0.000 1.262 238 V CA -0.850 61.532 62.300 0.136 0.000 1.030 238 V CB 2.284 34.224 31.823 0.194 0.000 1.074 238 V HN 0.719 nan 8.190 nan 0.000 0.438 239 Y N 3.500 123.915 120.300 0.192 0.000 2.328 239 Y HA 0.614 5.159 4.550 -0.007 0.000 0.337 239 Y C -0.032 176.013 175.900 0.242 0.000 1.008 239 Y CA -0.206 58.033 58.100 0.230 0.000 1.129 239 Y CB 1.203 39.832 38.460 0.283 0.000 1.185 239 Y HN 0.729 nan 8.280 nan 0.000 0.476 240 c N 5.765 124.297 118.600 -0.113 0.000 2.303 240 c HA 0.235 4.801 4.570 -0.007 0.000 0.326 240 c C -0.340 173.804 174.090 0.089 0.000 1.285 240 c CA -0.892 55.448 56.329 0.019 0.000 1.675 240 c CB 0.354 42.756 42.510 -0.180 0.000 2.289 240 c HN 0.718 nan 8.230 nan 0.000 0.512 241 D N 3.877 124.441 120.400 0.273 0.000 2.396 241 D HA 0.256 4.892 4.640 -0.007 0.000 0.225 241 D C 0.296 176.748 176.300 0.253 0.000 1.121 241 D CA -0.182 54.011 54.000 0.322 0.000 0.853 241 D CB 0.803 41.808 40.800 0.343 0.000 1.043 241 D HN 0.388 nan 8.370 nan 0.000 0.500 242 M N 2.806 122.505 119.600 0.165 0.000 2.404 242 M HA 0.175 4.651 4.480 -0.007 0.000 0.271 242 M C 0.351 176.725 176.300 0.124 0.000 1.128 242 M CA 0.036 55.399 55.300 0.105 0.000 0.982 242 M CB -0.605 32.014 32.600 0.032 0.000 1.445 242 M HN 0.286 nan 8.290 nan 0.000 0.495 243 N N -0.276 118.519 118.700 0.158 0.000 2.557 243 N HA 0.048 4.784 4.740 -0.007 0.000 0.217 243 N C -0.025 175.563 175.510 0.130 0.000 1.062 243 N CA 0.178 53.301 53.050 0.121 0.000 0.863 243 N CB 0.460 39.005 38.487 0.096 0.000 1.390 243 N HN 0.073 nan 8.380 nan 0.000 0.445 244 T N 2.351 116.987 114.554 0.136 0.000 2.853 244 T HA 0.033 4.379 4.350 -0.007 0.000 0.298 244 T C -0.352 174.487 174.700 0.232 0.000 0.978 244 T CA 0.192 62.331 62.100 0.067 0.000 1.152 244 T CB 0.257 69.044 68.868 -0.136 0.000 0.914 244 T HN 0.199 nan 8.240 nan 0.000 0.539 245 E N 3.564 123.875 120.200 0.186 0.000 2.160 245 E HA -0.316 4.030 4.350 -0.007 0.000 0.180 245 E C 0.197 177.009 176.600 0.355 0.000 1.452 245 E CA 0.003 56.575 56.400 0.286 0.000 0.683 245 E CB -1.335 28.586 29.700 0.369 0.000 1.072 245 E HN 0.778 nan 8.360 nan 0.000 0.332 246 N N -1.968 116.851 118.700 0.198 0.000 2.800 246 N HA -0.224 4.512 4.740 -0.007 0.000 0.250 246 N C 0.727 176.288 175.510 0.086 0.000 1.078 246 N CA 1.388 54.504 53.050 0.111 0.000 0.804 246 N CB -1.636 36.886 38.487 0.059 0.000 1.135 246 N HN 0.864 nan 8.380 nan 0.000 0.565 247 G N -0.502 108.423 108.800 0.208 0.000 2.622 247 G HA2 0.101 4.057 3.960 -0.007 0.000 0.272 247 G HA3 0.101 4.057 3.960 -0.007 0.000 0.272 247 G C 0.936 175.762 174.900 -0.123 0.000 1.308 247 G CA 1.481 46.684 45.100 0.171 0.000 0.919 247 G HN 1.475 nan 8.290 nan 0.000 0.565 248 G N -2.939 105.793 108.800 -0.112 0.000 2.159 248 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.256 248 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.256 248 G C 0.372 175.115 174.900 -0.262 0.000 0.977 248 G CA 0.976 45.936 45.100 -0.233 0.000 0.652 248 G HN 1.408 nan 8.290 nan 0.000 0.531 249 W N 0.959 122.266 121.300 0.012 0.000 2.311 249 W HA 0.568 5.224 4.660 -0.007 0.000 0.310 249 W C 0.530 177.082 176.519 0.055 0.000 1.274 249 W CA -0.184 57.185 57.345 0.041 0.000 1.215 249 W CB 0.998 30.487 29.460 0.048 0.000 1.227 249 W HN 0.010 nan 8.180 nan 0.000 0.523 250 T N 3.539 118.265 114.554 0.287 0.000 2.753 250 T HA 0.253 4.599 4.350 -0.007 0.000 0.297 250 T C -0.091 174.765 174.700 0.260 0.000 0.981 250 T CA -0.648 61.587 62.100 0.225 0.000 0.956 250 T CB 0.345 69.300 68.868 0.145 0.000 0.936 250 T HN 0.069 nan 8.240 nan 0.000 0.463 251 V N 6.156 126.244 119.914 0.289 0.000 2.479 251 V HA 0.120 4.235 4.120 -0.007 0.000 0.281 251 V C 1.515 177.673 176.094 0.107 0.000 1.031 251 V CA 0.189 62.604 62.300 0.190 0.000 1.038 251 V CB -0.062 31.896 31.823 0.226 0.000 0.981 251 V HN 0.900 nan 8.190 nan 0.000 0.478 252 I N 0.811 121.355 120.570 -0.044 0.000 4.070 252 I HA 0.389 4.554 4.170 -0.007 0.000 0.328 252 I C 0.542 176.387 176.117 -0.453 0.000 1.298 252 I CA 0.453 61.642 61.300 -0.184 0.000 1.173 252 I CB 0.577 38.493 38.000 -0.139 0.000 1.051 252 I HN 0.582 nan 8.210 nan 0.000 0.409 253 Q N 2.184 121.776 119.800 -0.347 0.000 2.295 253 Q HA 0.392 4.727 4.340 -0.007 0.000 0.268 253 Q C -2.141 173.734 176.000 -0.209 0.000 1.010 253 Q CA -0.322 55.370 55.803 -0.186 0.000 0.856 253 Q CB 2.675 31.557 28.738 0.239 0.000 1.349 253 Q HN 0.410 nan 8.270 nan 0.000 0.412 254 N N 1.974 120.549 118.700 -0.208 0.000 2.287 254 N HA 0.549 5.285 4.740 -0.007 0.000 0.289 254 N C -1.765 173.729 175.510 -0.025 0.000 1.066 254 N CA -0.388 52.575 53.050 -0.145 0.000 0.841 254 N CB 1.251 39.610 38.487 -0.215 0.000 1.599 254 N HN 0.420 nan 8.380 nan 0.000 0.476 255 R N 1.884 122.341 120.500 -0.071 0.000 2.574 255 R HA 0.366 4.702 4.340 -0.007 0.000 0.288 255 R C -0.229 176.028 176.300 -0.071 0.000 1.004 255 R CA -0.389 55.667 56.100 -0.074 0.000 0.895 255 R CB 1.425 31.671 30.300 -0.090 0.000 1.191 255 R HN 0.931 nan 8.270 nan 0.000 0.444 256 Q N -0.641 119.083 119.800 -0.125 0.000 1.897 256 Q HA 0.100 4.436 4.340 -0.007 0.000 0.200 256 Q C -0.764 175.103 176.000 -0.222 0.000 0.677 256 Q CA -0.072 55.653 55.803 -0.129 0.000 0.808 256 Q CB 0.696 29.371 28.738 -0.106 0.000 1.229 256 Q HN 0.527 nan 8.270 nan 0.000 0.421 257 D N -0.156 119.978 120.400 -0.443 0.000 2.837 257 D HA 0.479 5.115 4.640 -0.007 0.000 0.294 257 D C 0.216 175.878 176.300 -1.062 0.000 1.158 257 D CA -0.271 53.439 54.000 -0.483 0.000 1.073 257 D CB 0.413 41.166 40.800 -0.078 0.000 1.419 257 D HN 0.041 nan 8.370 nan 0.000 0.584 258 G N -1.237 107.258 108.800 -0.508 0.000 3.690 258 G HA2 0.201 4.156 3.960 -0.007 0.000 0.283 258 G HA3 0.201 4.156 3.960 -0.007 0.000 0.283 258 G C 0.879 175.759 174.900 -0.033 0.000 1.057 258 G CA 0.282 45.184 45.100 -0.330 0.000 0.821 258 G HN 0.447 nan 8.290 nan 0.000 0.526 259 S N -0.466 115.216 115.700 -0.031 0.000 2.400 259 S HA -0.031 4.435 4.470 -0.007 0.000 0.232 259 S C 0.879 175.532 174.600 0.088 0.000 1.025 259 S CA 0.674 58.899 58.200 0.042 0.000 0.993 259 S CB -0.095 63.127 63.200 0.037 0.000 0.808 259 S HN 0.043 nan 8.310 nan 0.000 0.478 260 V N 2.324 122.332 119.914 0.156 0.000 2.581 260 V HA 0.447 4.562 4.120 -0.007 0.000 0.303 260 V C -0.443 175.813 176.094 0.270 0.000 1.041 260 V CA -1.031 61.385 62.300 0.193 0.000 0.907 260 V CB 1.686 33.644 31.823 0.224 0.000 0.994 260 V HN 0.265 nan 8.190 nan 0.000 0.442 261 D N 1.872 122.338 120.400 0.110 0.000 2.308 261 D HA 0.270 4.906 4.640 -0.007 0.000 0.251 261 D C -0.088 176.192 176.300 -0.034 0.000 1.127 261 D CA 0.012 54.067 54.000 0.091 0.000 0.876 261 D CB 1.140 41.927 40.800 -0.022 0.000 1.176 261 D HN 0.361 nan 8.370 nan 0.000 0.446 262 F N 0.950 120.918 119.950 0.031 0.000 2.678 262 F HA 0.291 4.813 4.527 -0.008 0.000 0.305 262 F C 1.899 177.765 175.800 0.111 0.000 1.090 262 F CA -0.382 57.667 58.000 0.083 0.000 1.272 262 F CB 0.797 39.961 39.000 0.272 0.000 1.060 262 F HN 0.459 nan 8.300 nan 0.000 0.576 263 G N 2.275 111.210 108.800 0.225 0.000 3.343 263 G HA2 0.287 4.243 3.960 -0.007 0.000 0.264 263 G HA3 0.287 4.243 3.960 -0.007 0.000 0.264 263 G C 0.346 175.416 174.900 0.282 0.000 0.884 263 G CA -0.364 44.911 45.100 0.293 0.000 1.916 263 G HN 0.043 nan 8.290 nan 0.000 0.618 264 R N 0.546 121.162 120.500 0.193 0.000 2.856 264 R HA 0.457 4.793 4.340 -0.007 0.000 0.258 264 R C 0.075 176.364 176.300 -0.018 0.000 1.066 264 R CA -0.987 55.121 56.100 0.013 0.000 1.045 264 R CB 1.573 31.624 30.300 -0.415 0.000 1.178 264 R HN 0.146 nan 8.270 nan 0.000 0.499 265 K N 0.480 120.775 120.400 -0.175 0.000 2.233 265 K HA -0.051 4.265 4.320 -0.007 0.000 0.239 265 K C 1.204 177.883 176.600 0.132 0.000 1.064 265 K CA -0.209 55.942 56.287 -0.227 0.000 0.884 265 K CB 0.417 32.834 32.500 -0.139 0.000 1.166 265 K HN 0.641 nan 8.250 nan 0.000 0.512 266 W N 1.532 122.827 121.300 -0.008 0.000 2.355 266 W HA -0.231 4.424 4.660 -0.008 0.000 0.309 266 W C 1.387 178.000 176.519 0.157 0.000 1.206 266 W CA 2.063 59.482 57.345 0.122 0.000 1.284 266 W CB -0.211 29.306 29.460 0.095 0.000 1.145 266 W HN 0.718 nan 8.180 nan 0.000 0.502 267 D N -0.324 120.222 120.400 0.244 0.000 2.084 267 D HA -0.170 4.465 4.640 -0.007 0.000 0.194 267 D C -0.765 175.563 176.300 0.048 0.000 0.990 267 D CA 2.010 56.087 54.000 0.129 0.000 0.826 267 D CB -1.196 39.688 40.800 0.140 0.000 0.971 267 D HN -0.005 nan 8.370 nan 0.000 0.453 268 P HA -0.131 nan 4.420 nan 0.000 0.216 268 P C 0.763 178.123 177.300 0.100 0.000 1.150 268 P CA 1.057 64.175 63.100 0.031 0.000 0.837 268 P CB -0.112 31.525 31.700 -0.106 0.000 0.786 269 Y N -0.068 120.245 120.300 0.022 0.000 2.439 269 Y HA -0.101 4.444 4.550 -0.008 0.000 0.292 269 Y C 2.402 178.164 175.900 -0.230 0.000 1.130 269 Y CA 1.251 59.327 58.100 -0.041 0.000 1.254 269 Y CB -0.282 38.050 38.460 -0.214 0.000 1.000 269 Y HN -0.089 nan 8.280 nan 0.000 0.554 270 K N -0.465 119.822 120.400 -0.188 0.000 2.128 270 K HA -0.103 4.212 4.320 -0.007 0.000 0.202 270 K C 1.587 178.108 176.600 -0.133 0.000 1.050 270 K CA 0.952 57.075 56.287 -0.274 0.000 0.966 270 K CB 0.153 32.543 32.500 -0.184 0.000 0.759 270 K HN 0.160 nan 8.250 nan 0.000 0.454 271 Q N 0.156 119.923 119.800 -0.056 0.000 2.302 271 Q HA 0.148 4.484 4.340 -0.007 0.000 0.202 271 Q C 0.651 176.605 176.000 -0.075 0.000 0.936 271 Q CA 0.985 56.756 55.803 -0.053 0.000 0.886 271 Q CB 0.688 29.419 28.738 -0.012 0.000 0.986 271 Q HN 0.504 nan 8.270 nan 0.000 0.487 272 G N 1.236 110.026 108.800 -0.015 0.000 2.629 272 G HA2 0.038 3.993 3.960 -0.007 0.000 0.686 272 G HA3 0.038 3.993 3.960 -0.007 0.000 0.686 272 G C -0.859 174.060 174.900 0.032 0.000 1.232 272 G CA -0.456 44.607 45.100 -0.061 0.000 0.803 272 G HN 0.235 nan 8.290 nan 0.000 0.638 273 F N -1.243 118.662 119.950 -0.075 0.000 2.741 273 F HA 0.929 5.453 4.527 -0.006 0.000 0.313 273 F C 0.632 176.381 175.800 -0.085 0.000 1.153 273 F CA -0.102 57.822 58.000 -0.126 0.000 0.931 273 F CB 1.118 39.975 39.000 -0.237 0.000 1.335 273 F HN 2.560 nan 8.300 nan 0.000 0.460 274 G N 1.334 110.243 108.800 0.181 0.000 2.610 274 G HA2 0.016 3.972 3.960 -0.007 0.000 0.304 274 G HA3 0.016 3.972 3.960 -0.007 0.000 0.304 274 G C -2.084 172.852 174.900 0.061 0.000 1.309 274 G CA -0.842 44.334 45.100 0.126 0.000 0.906 274 G HN 0.992 nan 8.290 nan 0.000 0.521 275 N N 0.183 118.933 118.700 0.083 0.000 2.424 275 N HA 0.390 5.126 4.740 -0.007 0.000 0.271 275 N C 1.340 176.819 175.510 -0.051 0.000 0.985 275 N CA -0.195 52.864 53.050 0.015 0.000 0.921 275 N CB 1.982 40.497 38.487 0.046 0.000 1.149 275 N HN 0.387 nan 8.380 nan 0.000 0.492 276 V N 0.867 120.619 119.914 -0.270 0.000 2.453 276 V HA 0.024 4.139 4.120 -0.007 0.000 0.247 276 V C 0.931 176.977 176.094 -0.080 0.000 1.048 276 V CA 1.494 63.453 62.300 -0.568 0.000 1.049 276 V CB -0.431 31.078 31.823 -0.523 0.000 0.672 276 V HN 0.841 nan 8.190 nan 0.000 0.457 277 A N -0.907 121.922 122.820 0.015 0.000 2.608 277 A HA 0.683 4.999 4.320 -0.007 0.000 0.292 277 A C -0.371 177.258 177.584 0.074 0.000 1.066 277 A CA 0.161 52.270 52.037 0.121 0.000 0.676 277 A CB 1.444 20.579 19.000 0.226 0.000 1.277 277 A HN 0.231 nan 8.150 nan 0.000 0.413 278 T N -1.112 113.492 114.554 0.083 0.000 2.901 278 T HA 0.647 4.992 4.350 -0.007 0.000 0.293 278 T C -0.419 174.304 174.700 0.039 0.000 1.084 278 T CA -0.884 61.244 62.100 0.046 0.000 1.008 278 T CB 0.985 69.872 68.868 0.032 0.000 1.170 278 T HN 0.585 nan 8.240 nan 0.000 0.509 279 N N 0.927 119.627 118.700 -0.000 0.000 2.492 279 N HA 0.248 4.984 4.740 -0.007 0.000 0.262 279 N C 0.729 176.207 175.510 -0.053 0.000 1.202 279 N CA -0.141 52.881 53.050 -0.046 0.000 0.926 279 N CB 0.416 38.865 38.487 -0.063 0.000 1.078 279 N HN 0.679 nan 8.380 nan 0.000 0.454 280 T N 0.281 114.769 114.554 -0.110 0.000 3.361 280 T HA -0.034 4.311 4.350 -0.007 0.000 0.251 280 T C -0.321 174.326 174.700 -0.088 0.000 1.131 280 T CA 0.008 62.057 62.100 -0.084 0.000 1.001 280 T CB -0.917 67.882 68.868 -0.116 0.000 1.003 280 T HN 0.702 nan 8.240 nan 0.000 0.558 281 D N 0.506 120.855 120.400 -0.084 0.000 5.148 281 D HA -0.095 4.541 4.640 -0.007 0.000 0.234 281 D C 1.065 177.315 176.300 -0.083 0.000 1.348 281 D CA 1.355 55.316 54.000 -0.065 0.000 1.228 281 D CB -1.187 39.592 40.800 -0.036 0.000 0.664 281 D HN 0.502 nan 8.370 nan 0.000 0.328 282 G N 2.911 111.662 108.800 -0.082 0.000 2.184 282 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.264 282 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.264 282 G C 0.326 175.154 174.900 -0.120 0.000 0.975 282 G CA 0.908 45.961 45.100 -0.079 0.000 0.642 282 G HN 0.649 nan 8.290 nan 0.000 0.536 283 K N 0.605 120.885 120.400 -0.201 0.000 2.118 283 K HA 0.373 4.689 4.320 -0.007 0.000 0.254 283 K C 1.219 177.639 176.600 -0.300 0.000 0.961 283 K CA -0.296 55.781 56.287 -0.350 0.000 0.876 283 K CB 1.048 33.119 32.500 -0.715 0.000 1.077 283 K HN 0.320 nan 8.250 nan 0.000 0.440 284 N N 0.663 119.211 118.700 -0.253 0.000 2.424 284 N HA -0.079 4.657 4.740 -0.007 0.000 0.178 284 N C 0.252 175.722 175.510 -0.066 0.000 1.060 284 N CA 0.469 53.455 53.050 -0.106 0.000 0.901 284 N CB -0.128 38.350 38.487 -0.014 0.000 0.979 284 N HN 0.544 nan 8.380 nan 0.000 0.451 285 Y N -0.510 119.770 120.300 -0.033 0.000 2.534 285 Y HA 0.655 5.201 4.550 -0.007 0.000 0.329 285 Y C -0.427 175.456 175.900 -0.028 0.000 1.154 285 Y CA -2.062 56.008 58.100 -0.049 0.000 1.192 285 Y CB 0.564 38.976 38.460 -0.080 0.000 1.275 285 Y HN -0.156 nan 8.280 nan 0.000 0.491 286 c N 2.602 121.321 118.600 0.199 0.000 2.176 286 c HA 0.496 5.062 4.570 -0.007 0.000 0.329 286 c C 1.379 175.645 174.090 0.294 0.000 1.113 286 c CA -0.085 56.337 56.329 0.155 0.000 1.562 286 c CB -0.468 42.105 42.510 0.103 0.000 2.040 286 c HN 1.124 nan 8.230 nan 0.000 0.460 287 G N 2.704 111.715 108.800 0.353 0.000 3.284 287 G HA2 0.324 4.280 3.960 -0.007 0.000 0.236 287 G HA3 0.324 4.280 3.960 -0.007 0.000 0.236 287 G C 0.162 175.312 174.900 0.417 0.000 1.158 287 G CA 0.140 45.484 45.100 0.407 0.000 0.774 287 G HN 0.643 nan 8.290 nan 0.000 0.545 288 L N 1.354 122.783 121.223 0.343 0.000 2.362 288 L HA 0.462 4.798 4.340 -0.007 0.000 0.271 288 L C -2.316 174.617 176.870 0.105 0.000 1.002 288 L CA -2.335 52.622 54.840 0.194 0.000 0.818 288 L CB 3.182 45.292 42.059 0.084 0.000 1.298 288 L HN -0.113 nan 8.230 nan 0.000 0.420 289 P HA 0.253 nan 4.420 nan 0.000 0.284 289 P C -0.576 176.688 177.300 -0.061 0.000 1.258 289 P CA -0.179 62.698 63.100 -0.372 0.000 0.824 289 P CB 2.027 33.193 31.700 -0.890 0.000 1.038 290 G N 0.985 109.840 108.800 0.091 0.000 2.795 290 G HA2 0.324 4.280 3.960 -0.007 0.000 0.267 290 G HA3 0.324 4.280 3.960 -0.007 0.000 0.267 290 G C -0.825 174.197 174.900 0.203 0.000 1.362 290 G CA -0.598 44.572 45.100 0.117 0.000 1.048 290 G HN 0.463 nan 8.290 nan 0.000 0.547 291 E N 0.056 120.377 120.200 0.202 0.000 2.146 291 E HA 0.444 4.790 4.350 -0.007 0.000 0.282 291 E C -1.436 175.379 176.600 0.358 0.000 0.989 291 E CA -0.149 56.407 56.400 0.260 0.000 0.799 291 E CB 1.439 31.301 29.700 0.270 0.000 1.088 291 E HN 0.497 nan 8.360 nan 0.000 0.397 292 Y N 0.341 120.742 120.300 0.168 0.000 2.641 292 Y HA 0.436 4.981 4.550 -0.008 0.000 0.333 292 Y C -1.950 173.928 175.900 -0.037 0.000 1.174 292 Y CA -1.397 56.672 58.100 -0.052 0.000 1.057 292 Y CB 1.111 39.519 38.460 -0.086 0.000 1.322 292 Y HN 0.555 nan 8.280 nan 0.000 0.457 293 W N 6.426 127.370 121.300 -0.594 0.000 2.362 293 W HA 0.335 4.992 4.660 -0.006 0.000 0.316 293 W C -0.190 176.136 176.519 -0.321 0.000 1.024 293 W CA -1.007 55.987 57.345 -0.585 0.000 1.270 293 W CB 2.038 30.782 29.460 -1.193 0.000 1.273 293 W HN 0.930 nan 8.180 nan 0.000 0.424 294 L N 5.527 126.469 121.223 -0.469 0.000 2.081 294 L HA 0.061 4.396 4.340 -0.007 0.000 0.212 294 L C 0.828 177.453 176.870 -0.408 0.000 1.080 294 L CA 2.826 57.510 54.840 -0.261 0.000 0.754 294 L CB -0.722 41.210 42.059 -0.212 0.000 0.893 294 L HN 0.642 nan 8.230 nan 0.000 0.433 295 G N -2.080 106.342 108.800 -0.631 0.000 2.521 295 G HA2 -0.156 3.799 3.960 -0.007 0.000 0.589 295 G HA3 -0.156 3.799 3.960 -0.007 0.000 0.589 295 G C -0.051 174.606 174.900 -0.404 0.000 1.501 295 G CA -0.040 44.846 45.100 -0.357 0.000 0.887 295 G HN 0.217 nan 8.290 nan 0.000 0.654 296 N N 0.042 118.511 118.700 -0.384 0.000 2.106 296 N HA -0.108 4.628 4.740 -0.007 0.000 0.188 296 N C 1.525 176.787 175.510 -0.413 0.000 1.029 296 N CA 1.188 53.827 53.050 -0.686 0.000 0.848 296 N CB 0.053 37.494 38.487 -1.744 0.000 1.007 296 N HN 0.566 nan 8.380 nan 0.000 0.423 297 D N 1.041 121.316 120.400 -0.209 0.000 2.123 297 D HA -0.131 4.505 4.640 -0.007 0.000 0.196 297 D C 1.693 177.958 176.300 -0.057 0.000 0.992 297 D CA 1.192 55.203 54.000 0.017 0.000 0.833 297 D CB -0.030 40.788 40.800 0.031 0.000 0.954 297 D HN 0.273 nan 8.370 nan 0.000 0.455 298 K N 0.165 120.464 120.400 -0.169 0.000 2.057 298 K HA -0.032 4.283 4.320 -0.007 0.000 0.206 298 K C 2.353 178.886 176.600 -0.112 0.000 1.050 298 K CA 0.575 56.754 56.287 -0.181 0.000 0.935 298 K CB -0.012 32.247 32.500 -0.401 0.000 0.715 298 K HN 0.158 nan 8.250 nan 0.000 0.439 299 I N 0.561 121.031 120.570 -0.167 0.000 2.226 299 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 299 I C 2.647 178.703 176.117 -0.102 0.000 1.100 299 I CA 0.931 62.153 61.300 -0.129 0.000 1.374 299 I CB -0.281 37.632 38.000 -0.146 0.000 1.057 299 I HN 0.155 nan 8.210 nan 0.000 0.413 300 S N 0.209 115.882 115.700 -0.045 0.000 2.356 300 S HA -0.268 4.197 4.470 -0.007 0.000 0.223 300 S C 2.130 176.711 174.600 -0.032 0.000 1.032 300 S CA 1.571 59.770 58.200 -0.002 0.000 1.005 300 S CB -0.286 63.001 63.200 0.144 0.000 0.867 300 S HN 0.402 nan 8.310 nan 0.000 0.449 301 Q N 0.659 120.456 119.800 -0.006 0.000 2.096 301 Q HA -0.100 4.236 4.340 -0.007 0.000 0.204 301 Q C 2.242 178.231 176.000 -0.018 0.000 0.982 301 Q CA 1.601 57.405 55.803 0.000 0.000 0.850 301 Q CB -0.535 28.219 28.738 0.027 0.000 0.901 301 Q HN 0.643 nan 8.270 nan 0.000 0.422 302 L N 0.438 121.648 121.223 -0.022 0.000 2.017 302 L HA -0.198 4.138 4.340 -0.007 0.000 0.208 302 L C 2.714 179.535 176.870 -0.082 0.000 1.073 302 L CA 1.928 56.751 54.840 -0.028 0.000 0.745 302 L CB -0.984 41.073 42.059 -0.003 0.000 0.894 302 L HN 0.348 nan 8.230 nan 0.000 0.432 303 T N -2.467 111.993 114.554 -0.156 0.000 2.788 303 T HA -0.206 4.140 4.350 -0.007 0.000 0.268 303 T C 1.858 176.468 174.700 -0.150 0.000 1.044 303 T CA 0.871 62.835 62.100 -0.227 0.000 1.139 303 T CB -0.365 68.231 68.868 -0.454 0.000 0.867 303 T HN 0.278 nan 8.240 nan 0.000 0.454 304 R N 0.353 120.788 120.500 -0.107 0.000 2.323 304 R HA 0.332 4.667 4.340 -0.007 0.000 0.198 304 R C 2.178 178.447 176.300 -0.052 0.000 0.988 304 R CA 0.331 56.389 56.100 -0.070 0.000 1.041 304 R CB -0.364 29.911 30.300 -0.042 0.000 0.926 304 R HN 0.452 nan 8.270 nan 0.000 0.476 305 M N -0.441 119.126 119.600 -0.056 0.000 2.419 305 M HA 0.083 4.559 4.480 -0.007 0.000 0.264 305 M C 0.783 177.051 176.300 -0.053 0.000 1.082 305 M CA 0.655 55.929 55.300 -0.044 0.000 1.119 305 M CB 0.514 33.089 32.600 -0.042 0.000 1.398 305 M HN 0.279 nan 8.290 nan 0.000 0.453 306 G N 0.050 108.807 108.800 -0.071 0.000 2.321 306 G HA2 0.180 4.136 3.960 -0.007 0.000 0.298 306 G HA3 0.180 4.136 3.960 -0.007 0.000 0.298 306 G C -3.112 171.731 174.900 -0.094 0.000 1.385 306 G CA -1.166 43.887 45.100 -0.079 0.000 0.856 306 G HN -0.128 nan 8.290 nan 0.000 0.584 307 P HA 0.216 nan 4.420 nan 0.000 0.260 307 P C -0.358 176.906 177.300 -0.060 0.000 1.172 307 P CA 0.694 63.745 63.100 -0.082 0.000 0.760 307 P CB 0.472 32.147 31.700 -0.041 0.000 0.773 308 T N 2.789 117.318 114.554 -0.043 0.000 2.841 308 T HA 0.325 4.671 4.350 -0.007 0.000 0.285 308 T C 0.028 174.824 174.700 0.161 0.000 0.991 308 T CA -0.745 61.380 62.100 0.042 0.000 0.966 308 T CB 1.437 70.302 68.868 -0.005 0.000 0.962 308 T HN 0.436 nan 8.240 nan 0.000 0.438 309 E N 2.456 122.832 120.200 0.293 0.000 2.250 309 E HA 0.692 5.037 4.350 -0.007 0.000 0.269 309 E C -1.070 175.833 176.600 0.506 0.000 1.018 309 E CA -1.083 55.571 56.400 0.424 0.000 0.873 309 E CB 1.372 31.459 29.700 0.645 0.000 1.134 309 E HN 0.341 nan 8.360 nan 0.000 0.403 310 L N 2.559 124.070 121.223 0.480 0.000 2.381 310 L HA 0.396 4.732 4.340 -0.007 0.000 0.274 310 L C -1.802 175.156 176.870 0.147 0.000 0.988 310 L CA -0.972 54.066 54.840 0.330 0.000 0.824 310 L CB 1.743 43.808 42.059 0.009 0.000 1.263 310 L HN 0.644 nan 8.230 nan 0.000 0.410 311 L N 6.661 127.850 121.223 -0.056 0.000 2.294 311 L HA 0.617 4.953 4.340 -0.007 0.000 0.283 311 L C -1.109 175.550 176.870 -0.351 0.000 1.015 311 L CA -0.057 54.469 54.840 -0.523 0.000 0.831 311 L CB 0.980 42.302 42.059 -1.229 0.000 1.217 311 L HN 0.563 nan 8.230 nan 0.000 0.420 312 I N 4.734 125.134 120.570 -0.283 0.000 2.354 312 I HA 0.398 4.564 4.170 -0.007 0.000 0.292 312 I C -0.169 175.724 176.117 -0.373 0.000 0.989 312 I CA -0.427 60.728 61.300 -0.241 0.000 1.188 312 I CB 1.433 39.349 38.000 -0.140 0.000 1.342 312 I HN 0.605 nan 8.210 nan 0.000 0.457 313 E N 7.608 127.599 120.200 -0.348 0.000 2.277 313 E HA 0.760 5.105 4.350 -0.007 0.000 0.266 313 E C -0.848 175.545 176.600 -0.346 0.000 0.901 313 E CA -0.889 55.290 56.400 -0.368 0.000 0.782 313 E CB 2.777 32.283 29.700 -0.323 0.000 1.228 313 E HN 0.529 nan 8.360 nan 0.000 0.424 314 M N -0.259 119.113 119.600 -0.380 0.000 2.773 314 M HA 0.610 5.085 4.480 -0.007 0.000 0.270 314 M C -1.590 174.555 176.300 -0.258 0.000 1.238 314 M CA -0.841 54.274 55.300 -0.308 0.000 0.832 314 M CB 2.785 35.178 32.600 -0.345 0.000 1.672 314 M HN 0.447 nan 8.290 nan 0.000 0.480 315 E N 1.283 121.427 120.200 -0.093 0.000 2.363 315 E HA 0.341 4.687 4.350 -0.007 0.000 0.281 315 E C -2.055 174.636 176.600 0.153 0.000 0.953 315 E CA -0.582 55.832 56.400 0.023 0.000 0.778 315 E CB 2.390 32.043 29.700 -0.079 0.000 1.220 315 E HN 0.828 nan 8.360 nan 0.000 0.431 316 D N 1.316 121.921 120.400 0.341 0.000 2.387 316 D HA 0.117 4.752 4.640 -0.007 0.000 0.251 316 D C 0.369 176.747 176.300 0.130 0.000 1.141 316 D CA -0.426 53.801 54.000 0.378 0.000 0.987 316 D CB 0.313 41.321 40.800 0.347 0.000 1.116 316 D HN 0.497 nan 8.370 nan 0.000 0.491 317 W N -0.460 120.930 121.300 0.150 0.000 2.982 317 W HA 0.112 4.768 4.660 -0.006 0.000 0.239 317 W C 1.325 177.870 176.519 0.044 0.000 1.303 317 W CA 0.151 57.497 57.345 0.003 0.000 1.448 317 W CB -0.205 29.190 29.460 -0.107 0.000 1.133 317 W HN 0.362 nan 8.180 nan 0.000 0.698 318 K N -1.122 119.418 120.400 0.233 0.000 2.380 318 K HA 0.320 4.636 4.320 -0.007 0.000 0.198 318 K C 1.511 178.172 176.600 0.102 0.000 1.070 318 K CA 0.613 56.993 56.287 0.155 0.000 1.040 318 K CB 0.927 33.506 32.500 0.131 0.000 0.903 318 K HN 0.009 nan 8.250 nan 0.000 0.549 319 G N 1.650 110.504 108.800 0.091 0.000 2.192 319 G HA2 -0.155 3.800 3.960 -0.007 0.000 0.193 319 G HA3 -0.155 3.800 3.960 -0.007 0.000 0.193 319 G C -0.654 174.293 174.900 0.078 0.000 0.999 319 G CA -0.468 44.667 45.100 0.058 0.000 0.659 319 G HN 0.163 nan 8.290 nan 0.000 0.503 320 D N 1.223 121.713 120.400 0.150 0.000 2.350 320 D HA 0.477 5.113 4.640 -0.007 0.000 0.249 320 D C 0.476 176.888 176.300 0.186 0.000 1.119 320 D CA 0.478 54.602 54.000 0.205 0.000 0.886 320 D CB 1.114 42.113 40.800 0.331 0.000 1.195 320 D HN 0.344 nan 8.370 nan 0.000 0.437 321 K N 0.472 120.883 120.400 0.018 0.000 2.259 321 K HA 0.659 4.975 4.320 -0.007 0.000 0.249 321 K C -0.774 175.605 176.600 -0.368 0.000 0.942 321 K CA -1.038 55.141 56.287 -0.181 0.000 0.816 321 K CB 2.446 34.857 32.500 -0.149 0.000 1.155 321 K HN 0.249 nan 8.250 nan 0.000 0.428 322 V N -1.088 118.451 119.914 -0.624 0.000 2.891 322 V HA 0.527 4.642 4.120 -0.007 0.000 0.304 322 V C -1.183 174.549 176.094 -0.604 0.000 1.171 322 V CA -1.182 60.701 62.300 -0.694 0.000 0.943 322 V CB 1.525 32.619 31.823 -1.214 0.000 1.037 322 V HN 0.850 nan 8.190 nan 0.000 0.427 323 K N 2.893 123.027 120.400 -0.443 0.000 2.238 323 K HA 0.996 5.311 4.320 -0.007 0.000 0.239 323 K C -0.501 175.889 176.600 -0.351 0.000 0.987 323 K CA -0.510 55.534 56.287 -0.404 0.000 0.857 323 K CB 2.542 34.850 32.500 -0.320 0.000 1.154 323 K HN 1.425 nan 8.250 nan 0.000 0.439 324 A N 2.145 124.767 122.820 -0.330 0.000 2.651 324 A HA 0.259 4.574 4.320 -0.007 0.000 0.290 324 A C -1.300 176.138 177.584 -0.243 0.000 1.185 324 A CA -0.744 51.188 52.037 -0.174 0.000 0.746 324 A CB 0.169 19.140 19.000 -0.048 0.000 1.213 324 A HN 0.726 nan 8.150 nan 0.000 0.429 325 H N 0.492 119.316 119.070 -0.411 0.000 2.546 325 H HA 0.536 5.088 4.556 -0.007 0.000 0.365 325 H C -1.414 173.575 175.328 -0.565 0.000 1.220 325 H CA 0.735 56.586 56.048 -0.328 0.000 1.386 325 H CB 0.968 30.583 29.762 -0.245 0.000 1.510 325 H HN 0.572 nan 8.280 nan 0.000 0.591 326 Y N -0.438 120.060 120.300 0.330 0.000 2.298 326 Y HA 0.150 4.695 4.550 -0.007 0.000 0.322 326 Y C 1.062 177.095 175.900 0.222 0.000 1.138 326 Y CA -0.391 57.844 58.100 0.226 0.000 1.127 326 Y CB 1.645 40.192 38.460 0.146 0.000 1.178 326 Y HN 0.822 nan 8.280 nan 0.000 0.428 327 G N 1.813 110.747 108.800 0.223 0.000 2.448 327 G HA2 0.144 4.100 3.960 -0.007 0.000 0.219 327 G HA3 0.144 4.100 3.960 -0.007 0.000 0.219 327 G C 0.609 175.323 174.900 -0.311 0.000 1.127 327 G CA 0.805 45.886 45.100 -0.031 0.000 0.766 327 G HN 0.824 nan 8.290 nan 0.000 0.552 328 G N -0.889 107.879 108.800 -0.052 0.000 2.666 328 G HA2 0.503 4.459 3.960 -0.007 0.000 0.303 328 G HA3 0.503 4.459 3.960 -0.007 0.000 0.303 328 G C -1.937 173.045 174.900 0.138 0.000 1.412 328 G CA -0.615 44.450 45.100 -0.059 0.000 0.979 328 G HN 0.108 nan 8.290 nan 0.000 0.507 329 F N 2.706 122.617 119.950 -0.065 0.000 2.574 329 F HA 0.794 5.316 4.527 -0.008 0.000 0.313 329 F C -0.389 175.360 175.800 -0.085 0.000 1.130 329 F CA -1.088 56.865 58.000 -0.078 0.000 0.936 329 F CB 2.204 41.194 39.000 -0.017 0.000 1.219 329 F HN 0.687 nan 8.300 nan 0.000 0.445 330 T N 2.318 116.716 114.554 -0.260 0.000 2.894 330 T HA 0.800 5.146 4.350 -0.007 0.000 0.309 330 T C -1.835 172.643 174.700 -0.371 0.000 1.208 330 T CA -0.867 60.994 62.100 -0.399 0.000 1.016 330 T CB 1.596 70.363 68.868 -0.168 0.000 1.192 330 T HN 0.520 nan 8.240 nan 0.000 0.491 331 V N 2.431 122.174 119.914 -0.284 0.000 2.567 331 V HA 0.411 4.527 4.120 -0.007 0.000 0.298 331 V C -0.632 175.497 176.094 0.058 0.000 1.047 331 V CA -0.913 61.356 62.300 -0.051 0.000 0.880 331 V CB 1.825 33.657 31.823 0.015 0.000 1.009 331 V HN 0.904 nan 8.190 nan 0.000 0.429 332 Q N 2.582 122.462 119.800 0.133 0.000 2.443 332 Q HA 0.267 4.603 4.340 -0.007 0.000 0.232 332 Q C 0.373 176.475 176.000 0.171 0.000 1.026 332 Q CA -0.175 55.702 55.803 0.124 0.000 0.924 332 Q CB 0.733 29.547 28.738 0.128 0.000 1.256 332 Q HN 0.960 nan 8.270 nan 0.000 0.519 333 N N -0.582 118.168 118.700 0.084 0.000 2.255 333 N HA -0.118 4.618 4.740 -0.007 0.000 0.253 333 N C 0.737 176.082 175.510 -0.274 0.000 1.313 333 N CA 0.060 53.130 53.050 0.032 0.000 0.912 333 N CB 0.288 38.786 38.487 0.018 0.000 1.145 333 N HN 0.687 nan 8.380 nan 0.000 0.511 334 E N -1.053 118.873 120.200 -0.456 0.000 2.110 334 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 334 E C 1.676 178.101 176.600 -0.292 0.000 0.988 334 E CA 1.151 57.090 56.400 -0.768 0.000 0.804 334 E CB -0.385 29.159 29.700 -0.260 0.000 0.745 334 E HN 0.664 nan 8.360 nan 0.000 0.458 335 A N 0.831 123.565 122.820 -0.143 0.000 2.076 335 A HA -0.130 4.185 4.320 -0.007 0.000 0.220 335 A C 1.541 179.076 177.584 -0.082 0.000 1.160 335 A CA 1.168 53.156 52.037 -0.082 0.000 0.653 335 A CB -0.180 18.794 19.000 -0.044 0.000 0.801 335 A HN 0.242 nan 8.150 nan 0.000 0.455 336 N N -0.575 118.084 118.700 -0.067 0.000 2.328 336 N HA 0.136 4.871 4.740 -0.007 0.000 0.247 336 N C -0.687 174.870 175.510 0.079 0.000 1.165 336 N CA -0.020 53.037 53.050 0.011 0.000 0.873 336 N CB 0.482 39.027 38.487 0.096 0.000 1.125 336 N HN 0.327 nan 8.380 nan 0.000 0.513 337 K N 0.267 120.658 120.400 -0.016 0.000 3.077 337 K HA -0.233 4.082 4.320 -0.007 0.000 0.264 337 K C -0.850 176.069 176.600 0.532 0.000 1.008 337 K CA 0.247 56.657 56.287 0.204 0.000 0.740 337 K CB -2.064 30.439 32.500 0.004 0.000 1.273 337 K HN 0.281 nan 8.250 nan 0.000 0.477 338 Y N -1.812 118.750 120.300 0.438 0.000 3.152 338 Y HA -0.336 4.209 4.550 -0.007 0.000 0.212 338 Y C 0.940 177.187 175.900 0.578 0.000 1.198 338 Y CA 1.325 59.674 58.100 0.416 0.000 1.220 338 Y CB -2.036 36.602 38.460 0.297 0.000 1.326 338 Y HN 0.534 nan 8.280 nan 0.000 0.562 339 Q N 0.993 121.145 119.800 0.586 0.000 2.283 339 Q HA 0.206 4.542 4.340 -0.007 0.000 0.301 339 Q C 0.166 176.247 176.000 0.135 0.000 1.063 339 Q CA 0.095 56.137 55.803 0.399 0.000 0.952 339 Q CB 0.442 29.367 28.738 0.311 0.000 1.166 339 Q HN 0.614 nan 8.270 nan 0.000 0.381 340 I N 2.642 123.122 120.570 -0.150 0.000 2.498 340 I HA 0.398 4.564 4.170 -0.007 0.000 0.301 340 I C -1.026 174.911 176.117 -0.301 0.000 0.984 340 I CA -0.229 60.797 61.300 -0.457 0.000 1.204 340 I CB 1.659 38.828 38.000 -1.384 0.000 1.362 340 I HN 0.616 nan 8.210 nan 0.000 0.471 341 S N 6.941 122.521 115.700 -0.199 0.000 2.668 341 S HA 0.672 5.137 4.470 -0.007 0.000 0.277 341 S C -1.147 173.417 174.600 -0.059 0.000 1.170 341 S CA -0.520 57.603 58.200 -0.128 0.000 0.994 341 S CB 1.118 64.267 63.200 -0.084 0.000 1.051 341 S HN 0.623 nan 8.310 nan 0.000 0.484 342 V N 2.616 122.463 119.914 -0.112 0.000 3.040 342 V HA 0.965 5.081 4.120 -0.007 0.000 0.312 342 V C -0.768 175.327 176.094 0.002 0.000 1.115 342 V CA -0.924 61.319 62.300 -0.096 0.000 0.998 342 V CB 1.578 33.125 31.823 -0.461 0.000 1.042 342 V HN 1.056 nan 8.190 nan 0.000 0.433 343 N N -0.250 118.529 118.700 0.133 0.000 3.378 343 N HA 0.409 5.145 4.740 -0.007 0.000 0.294 343 N C -0.959 174.701 175.510 0.250 0.000 1.544 343 N CA -0.705 52.450 53.050 0.174 0.000 0.872 343 N CB 0.689 39.215 38.487 0.064 0.000 1.670 343 N HN 0.771 nan 8.380 nan 0.000 0.551 344 K N -1.171 119.330 120.400 0.169 0.000 3.278 344 K HA -0.283 4.033 4.320 -0.007 0.000 0.270 344 K C -1.237 175.449 176.600 0.144 0.000 0.955 344 K CA 0.443 56.805 56.287 0.124 0.000 0.723 344 K CB -1.735 30.788 32.500 0.038 0.000 1.382 344 K HN 0.501 nan 8.250 nan 0.000 0.461 345 Y N 1.799 122.148 120.300 0.082 0.000 2.326 345 Y HA 0.288 4.834 4.550 -0.007 0.000 0.333 345 Y C 0.539 176.386 175.900 -0.088 0.000 1.240 345 Y CA 0.152 58.198 58.100 -0.091 0.000 1.365 345 Y CB 0.721 39.164 38.460 -0.027 0.000 1.289 345 Y HN 0.381 nan 8.280 nan 0.000 0.548 346 R N 2.621 122.144 120.500 -1.629 0.000 2.752 346 R HA 0.761 5.097 4.340 -0.007 0.000 0.277 346 R C -0.882 174.740 176.300 -1.130 0.000 1.024 346 R CA -0.462 54.930 56.100 -1.180 0.000 0.866 346 R CB 0.857 30.872 30.300 -0.475 0.000 1.278 346 R HN 1.348 nan 8.270 nan 0.000 0.473 347 G N -0.557 107.925 108.800 -0.531 0.000 2.331 347 G HA2 0.072 4.028 3.960 -0.007 0.000 0.402 347 G HA3 0.072 4.028 3.960 -0.007 0.000 0.402 347 G C 0.049 174.883 174.900 -0.110 0.000 1.275 347 G CA -0.112 44.822 45.100 -0.277 0.000 1.003 347 G HN 1.200 nan 8.290 nan 0.000 0.500 348 T N -2.805 111.683 114.554 -0.110 0.000 3.040 348 T HA 0.584 4.930 4.350 -0.007 0.000 0.266 348 T C 1.844 176.475 174.700 -0.116 0.000 1.005 348 T CA 1.312 63.363 62.100 -0.081 0.000 0.906 348 T CB 0.895 69.686 68.868 -0.129 0.000 1.082 348 T HN 1.850 nan 8.240 nan 0.000 0.531 349 A N 1.218 123.945 122.820 -0.154 0.000 2.275 349 A HA 0.684 4.999 4.320 -0.007 0.000 0.212 349 A C 1.365 179.116 177.584 0.278 0.000 1.201 349 A CA 0.207 52.108 52.037 -0.227 0.000 0.843 349 A CB -0.801 17.810 19.000 -0.650 0.000 0.873 349 A HN 1.452 nan 8.150 nan 0.000 0.492 350 G N -0.177 108.835 108.800 0.354 0.000 2.879 350 G HA2 -0.210 3.745 3.960 -0.007 0.000 0.686 350 G HA3 -0.210 3.745 3.960 -0.007 0.000 0.686 350 G C -0.299 174.745 174.900 0.240 0.000 1.115 350 G CA -0.157 45.148 45.100 0.341 0.000 0.770 350 G HN 0.605 nan 8.290 nan 0.000 0.601 351 N N 1.428 119.899 118.700 -0.381 0.000 3.103 351 N HA 0.334 5.069 4.740 -0.007 0.000 0.305 351 N C 1.773 177.171 175.510 -0.187 0.000 1.232 351 N CA 0.458 53.056 53.050 -0.753 0.000 1.190 351 N CB -0.189 37.504 38.487 -1.324 0.000 1.461 351 N HN 0.926 nan 8.380 nan 0.000 0.538 352 A N 2.551 125.338 122.820 -0.055 0.000 2.121 352 A HA -0.058 4.257 4.320 -0.007 0.000 0.218 352 A C 1.913 179.416 177.584 -0.134 0.000 1.154 352 A CA 0.658 52.518 52.037 -0.295 0.000 0.679 352 A CB -0.062 18.328 19.000 -1.016 0.000 0.795 352 A HN 0.625 nan 8.150 nan 0.000 0.458 353 L N -1.518 119.725 121.223 0.033 0.000 2.127 353 L HA -0.063 4.273 4.340 -0.007 0.000 0.203 353 L C 2.750 179.618 176.870 -0.003 0.000 1.080 353 L CA 0.954 55.855 54.840 0.101 0.000 0.768 353 L CB -0.438 41.599 42.059 -0.038 0.000 0.924 353 L HN 0.412 nan 8.230 nan 0.000 0.444 354 M N -0.624 118.977 119.600 0.002 0.000 2.257 354 M HA -0.048 4.427 4.480 -0.007 0.000 0.260 354 M C 1.650 177.918 176.300 -0.054 0.000 1.102 354 M CA 1.234 56.522 55.300 -0.019 0.000 1.169 354 M CB -0.522 32.107 32.600 0.048 0.000 1.323 354 M HN 0.084 nan 8.290 nan 0.000 0.447 355 D N 0.407 120.765 120.400 -0.070 0.000 2.183 355 D HA 0.152 4.788 4.640 -0.007 0.000 0.203 355 D C 1.222 177.468 176.300 -0.090 0.000 0.969 355 D CA 1.245 55.201 54.000 -0.073 0.000 0.842 355 D CB -0.165 40.589 40.800 -0.077 0.000 0.957 355 D HN 0.502 nan 8.370 nan 0.000 0.484 356 G N 0.206 108.937 108.800 -0.116 0.000 2.566 356 G HA2 0.087 4.042 3.960 -0.007 0.000 0.599 356 G HA3 0.087 4.042 3.960 -0.007 0.000 0.599 356 G C -0.283 174.541 174.900 -0.126 0.000 1.292 356 G CA -0.404 44.611 45.100 -0.142 0.000 0.922 356 G HN 0.486 nan 8.290 nan 0.000 0.514 357 A N 0.209 122.951 122.820 -0.131 0.000 2.550 357 A HA 0.501 4.817 4.320 -0.007 0.000 0.263 357 A C 1.882 179.424 177.584 -0.070 0.000 1.065 357 A CA 1.736 53.708 52.037 -0.109 0.000 0.786 357 A CB 0.065 18.991 19.000 -0.122 0.000 0.985 357 A HN 2.337 nan 8.150 nan 0.000 0.518 358 S N 1.671 117.346 115.700 -0.042 0.000 2.387 358 S HA -0.200 4.266 4.470 -0.007 0.000 0.230 358 S C 1.804 176.398 174.600 -0.010 0.000 1.035 358 S CA 1.856 60.050 58.200 -0.010 0.000 1.014 358 S CB -0.275 62.945 63.200 0.033 0.000 0.836 358 S HN 0.888 nan 8.310 nan 0.000 0.466 359 Q N 0.631 120.423 119.800 -0.014 0.000 2.239 359 Q HA 0.273 4.609 4.340 -0.007 0.000 0.219 359 Q C -0.259 175.724 176.000 -0.029 0.000 0.901 359 Q CA 0.006 55.800 55.803 -0.014 0.000 0.949 359 Q CB -0.203 28.532 28.738 -0.006 0.000 1.038 359 Q HN 0.477 nan 8.270 nan 0.000 0.458 360 L N 0.838 122.037 121.223 -0.040 0.000 2.354 360 L HA 0.603 4.938 4.340 -0.007 0.000 0.264 360 L C -0.389 176.456 176.870 -0.042 0.000 1.008 360 L CA -1.181 53.629 54.840 -0.049 0.000 0.819 360 L CB 2.128 44.143 42.059 -0.073 0.000 1.339 360 L HN 0.145 nan 8.230 nan 0.000 0.420 361 M N 0.690 120.265 119.600 -0.041 0.000 2.436 361 M HA 0.415 4.890 4.480 -0.007 0.000 0.331 361 M C 0.853 177.131 176.300 -0.037 0.000 1.135 361 M CA -0.302 54.977 55.300 -0.034 0.000 0.987 361 M CB 1.024 33.608 32.600 -0.026 0.000 1.687 361 M HN 0.830 nan 8.290 nan 0.000 0.445 362 G N 2.166 110.947 108.800 -0.032 0.000 2.698 362 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.346 362 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.346 362 G C 0.946 175.822 174.900 -0.040 0.000 1.287 362 G CA 1.129 46.210 45.100 -0.032 0.000 0.990 362 G HN 0.872 nan 8.290 nan 0.000 0.545 363 E N 0.084 120.262 120.200 -0.037 0.000 2.108 363 E HA -0.278 4.068 4.350 -0.007 0.000 0.203 363 E C 2.420 178.986 176.600 -0.058 0.000 1.022 363 E CA 1.823 58.198 56.400 -0.041 0.000 0.823 363 E CB -0.223 29.456 29.700 -0.035 0.000 0.744 363 E HN 0.492 nan 8.360 nan 0.000 0.456 364 N N 0.454 119.116 118.700 -0.062 0.000 2.084 364 N HA -0.198 4.538 4.740 -0.007 0.000 0.190 364 N C 1.891 177.345 175.510 -0.094 0.000 1.030 364 N CA 1.126 54.127 53.050 -0.082 0.000 0.849 364 N CB -0.541 37.901 38.487 -0.076 0.000 1.012 364 N HN 0.219 nan 8.380 nan 0.000 0.423 365 R N 0.652 121.104 120.500 -0.081 0.000 2.120 365 R HA -0.045 4.290 4.340 -0.007 0.000 0.234 365 R C 1.524 177.766 176.300 -0.098 0.000 1.123 365 R CA 1.294 57.341 56.100 -0.088 0.000 0.975 365 R CB -0.253 30.006 30.300 -0.069 0.000 0.866 365 R HN 0.141 nan 8.270 nan 0.000 0.446 366 T N 2.064 116.568 114.554 -0.083 0.000 2.737 366 T HA -0.150 4.196 4.350 -0.007 0.000 0.265 366 T C 1.673 176.315 174.700 -0.097 0.000 1.038 366 T CA 1.762 63.813 62.100 -0.081 0.000 1.144 366 T CB -0.175 68.658 68.868 -0.058 0.000 0.866 366 T HN 0.477 nan 8.240 nan 0.000 0.434 367 M N 1.823 121.365 119.600 -0.096 0.000 2.706 367 M HA 0.033 4.509 4.480 -0.007 0.000 0.251 367 M C 1.428 177.650 176.300 -0.130 0.000 1.070 367 M CA 1.227 56.468 55.300 -0.099 0.000 1.073 367 M CB -0.809 31.727 32.600 -0.108 0.000 1.449 367 M HN 0.152 nan 8.290 nan 0.000 0.531 368 T N -2.018 112.436 114.554 -0.165 0.000 3.129 368 T HA 0.448 4.794 4.350 -0.007 0.000 0.267 368 T C 0.317 174.787 174.700 -0.383 0.000 1.018 368 T CA -0.531 61.432 62.100 -0.228 0.000 0.903 368 T CB -0.288 68.458 68.868 -0.203 0.000 1.067 368 T HN 0.393 nan 8.240 nan 0.000 0.549 369 I N 2.276 122.664 120.570 -0.304 0.000 2.395 369 I HA 0.285 4.451 4.170 -0.007 0.000 0.289 369 I C 1.372 177.271 176.117 -0.364 0.000 1.023 369 I CA -0.885 60.225 61.300 -0.315 0.000 1.350 369 I CB 1.000 38.903 38.000 -0.163 0.000 1.409 369 I HN 0.228 nan 8.210 nan 0.000 0.507 370 H N 3.130 122.186 119.070 -0.023 0.000 2.486 370 H HA 0.047 4.598 4.556 -0.008 0.000 0.287 370 H C 0.662 175.902 175.328 -0.147 0.000 1.010 370 H CA 0.111 56.136 56.048 -0.039 0.000 1.324 370 H CB -0.080 29.679 29.762 -0.006 0.000 1.446 370 H HN 0.531 nan 8.280 nan 0.000 0.537 371 N N 0.722 119.374 118.700 -0.079 0.000 2.294 371 N HA -0.033 4.702 4.740 -0.007 0.000 0.263 371 N C 1.292 176.712 175.510 -0.150 0.000 1.281 371 N CA 1.532 54.496 53.050 -0.144 0.000 0.846 371 N CB 0.205 38.626 38.487 -0.111 0.000 1.061 371 N HN 0.561 nan 8.380 nan 0.000 0.478 372 G N 2.486 111.170 108.800 -0.194 0.000 2.225 372 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.254 372 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.254 372 G C 0.240 174.930 174.900 -0.351 0.000 0.988 372 G CA 0.419 45.382 45.100 -0.228 0.000 0.625 372 G HN 0.537 nan 8.290 nan 0.000 0.527 373 M N 0.106 119.561 119.600 -0.242 0.000 2.198 373 M HA 0.602 5.078 4.480 -0.007 0.000 0.315 373 M C 0.564 176.779 176.300 -0.141 0.000 1.134 373 M CA -0.455 54.733 55.300 -0.187 0.000 1.171 373 M CB -0.302 32.335 32.600 0.061 0.000 1.413 373 M HN 0.017 nan 8.290 nan 0.000 0.467 374 F N 0.016 120.146 119.950 0.300 0.000 2.440 374 F HA 0.431 4.954 4.527 -0.008 0.000 0.328 374 F C 0.008 176.091 175.800 0.472 0.000 1.070 374 F CA -0.828 57.415 58.000 0.404 0.000 1.011 374 F CB 0.509 39.679 39.000 0.284 0.000 1.226 374 F HN 0.305 nan 8.300 nan 0.000 0.491 375 F N 1.245 121.554 119.950 0.599 0.000 2.412 375 F HA 0.478 5.001 4.527 -0.008 0.000 0.348 375 F C -0.016 176.016 175.800 0.387 0.000 1.102 375 F CA 0.085 58.187 58.000 0.168 0.000 1.196 375 F CB 0.449 39.429 39.000 -0.033 0.000 1.144 375 F HN 0.348 nan 8.300 nan 0.000 0.541 376 S N 2.368 117.949 115.700 -0.197 0.000 2.570 376 S HA 0.740 5.206 4.470 -0.007 0.000 0.286 376 S C -0.632 173.923 174.600 -0.075 0.000 1.099 376 S CA -0.821 57.452 58.200 0.121 0.000 0.913 376 S CB 1.902 65.215 63.200 0.188 0.000 1.085 376 S HN 0.760 nan 8.310 nan 0.000 0.480 377 T N -1.139 113.524 114.554 0.181 0.000 2.896 377 T HA 0.455 4.800 4.350 -0.007 0.000 0.297 377 T C 0.592 175.376 174.700 0.139 0.000 1.108 377 T CA -0.879 61.279 62.100 0.097 0.000 1.004 377 T CB 0.521 69.503 68.868 0.189 0.000 1.159 377 T HN 0.675 nan 8.240 nan 0.000 0.499 378 Y N 0.896 121.279 120.300 0.139 0.000 2.446 378 Y HA -0.008 4.538 4.550 -0.005 0.000 0.287 378 Y C 1.077 177.031 175.900 0.090 0.000 1.159 378 Y CA 1.371 59.534 58.100 0.104 0.000 1.297 378 Y CB -0.728 37.792 38.460 0.101 0.000 0.974 378 Y HN 0.703 nan 8.280 nan 0.000 0.557 379 D N -0.333 120.048 120.400 -0.031 0.000 2.501 379 D HA 0.187 4.822 4.640 -0.007 0.000 0.226 379 D C -0.327 175.979 176.300 0.010 0.000 1.198 379 D CA -0.319 53.694 54.000 0.022 0.000 0.830 379 D CB -0.021 40.713 40.800 -0.110 0.000 1.014 379 D HN 0.279 nan 8.370 nan 0.000 0.496 380 R N 0.960 121.478 120.500 0.030 0.000 3.009 380 R HA 0.162 4.497 4.340 -0.007 0.000 0.278 380 R C -2.052 174.248 176.300 -0.000 0.000 1.515 380 R CA -0.362 55.697 56.100 -0.069 0.000 1.055 380 R CB 0.267 30.429 30.300 -0.230 0.000 1.345 380 R HN -0.106 nan 8.270 nan 0.000 0.421 381 D N 1.868 122.262 120.400 -0.011 0.000 2.352 381 D HA 0.187 4.823 4.640 -0.007 0.000 0.245 381 D C -0.493 175.830 176.300 0.038 0.000 1.224 381 D CA 0.127 54.148 54.000 0.034 0.000 0.879 381 D CB 0.750 41.553 40.800 0.004 0.000 1.057 381 D HN 0.421 nan 8.370 nan 0.000 0.491 382 N N 3.333 122.107 118.700 0.124 0.000 2.451 382 N HA 0.097 4.833 4.740 -0.007 0.000 0.271 382 N C -1.006 174.677 175.510 0.288 0.000 1.410 382 N CA -0.412 52.745 53.050 0.179 0.000 0.884 382 N CB 0.483 39.102 38.487 0.221 0.000 1.332 382 N HN 0.569 nan 8.380 nan 0.000 0.498 383 D N -1.625 118.925 120.400 0.250 0.000 2.387 383 D HA 0.305 4.941 4.640 -0.007 0.000 0.251 383 D C 1.187 177.653 176.300 0.277 0.000 1.141 383 D CA -0.622 53.557 54.000 0.297 0.000 0.987 383 D CB 0.643 41.641 40.800 0.329 0.000 1.116 383 D HN -0.030 nan 8.370 nan 0.000 0.491 384 G N -0.404 108.556 108.800 0.266 0.000 3.639 384 G HA2 0.121 4.077 3.960 -0.007 0.000 0.279 384 G HA3 0.121 4.077 3.960 -0.007 0.000 0.279 384 G C -1.130 173.928 174.900 0.264 0.000 1.312 384 G CA -0.681 44.547 45.100 0.214 0.000 1.355 384 G HN 0.403 nan 8.290 nan 0.000 0.595 385 W N 1.835 123.174 121.300 0.066 0.000 2.413 385 W HA 0.531 5.186 4.660 -0.008 0.000 0.308 385 W C -0.850 175.689 176.519 0.034 0.000 0.997 385 W CA -2.288 55.081 57.345 0.039 0.000 1.447 385 W CB 0.255 29.733 29.460 0.030 0.000 1.263 385 W HN -0.119 nan 8.180 nan 0.000 0.416 386 L N 6.635 128.022 121.223 0.273 0.000 2.407 386 L HA 0.333 4.669 4.340 -0.007 0.000 0.282 386 L C 0.799 177.677 176.870 0.013 0.000 1.110 386 L CA 0.315 55.214 54.840 0.097 0.000 0.863 386 L CB 0.132 42.251 42.059 0.100 0.000 1.207 386 L HN 0.335 nan 8.230 nan 0.000 0.454 387 T N -0.206 114.250 114.554 -0.164 0.000 2.816 387 T HA 0.362 4.708 4.350 -0.007 0.000 0.299 387 T C 0.510 175.093 174.700 -0.195 0.000 1.230 387 T CA -0.364 61.595 62.100 -0.234 0.000 1.007 387 T CB 1.996 70.521 68.868 -0.571 0.000 1.289 387 T HN 0.364 nan 8.240 nan 0.000 0.508 388 S N 0.412 116.018 115.700 -0.157 0.000 2.506 388 S HA 0.217 4.683 4.470 -0.007 0.000 0.219 388 S C 0.314 174.835 174.600 -0.132 0.000 1.031 388 S CA -0.228 57.902 58.200 -0.117 0.000 0.911 388 S CB 0.063 63.221 63.200 -0.070 0.000 0.812 388 S HN 0.787 nan 8.310 nan 0.000 0.497 389 D N 3.508 123.809 120.400 -0.165 0.000 2.358 389 D HA 0.092 4.728 4.640 -0.007 0.000 0.258 389 D C -1.793 174.397 176.300 -0.183 0.000 1.223 389 D CA -1.663 52.247 54.000 -0.150 0.000 0.886 389 D CB 1.272 41.989 40.800 -0.139 0.000 1.120 389 D HN 0.089 nan 8.370 nan 0.000 0.482 390 P HA -0.069 nan 4.420 nan 0.000 0.242 390 P C 0.430 177.655 177.300 -0.124 0.000 1.198 390 P CA 0.549 63.580 63.100 -0.115 0.000 0.756 390 P CB 0.240 31.898 31.700 -0.071 0.000 0.911 391 R N -0.540 119.867 120.500 -0.155 0.000 2.487 391 R HA 0.193 4.529 4.340 -0.007 0.000 0.272 391 R C 0.744 176.917 176.300 -0.211 0.000 0.928 391 R CA -0.148 55.857 56.100 -0.158 0.000 1.077 391 R CB 0.545 30.776 30.300 -0.114 0.000 1.265 391 R HN 0.140 nan 8.270 nan 0.000 0.537 392 K N 2.087 122.280 120.400 -0.345 0.000 2.997 392 K HA 0.172 4.488 4.320 -0.007 0.000 0.249 392 K C -0.479 175.527 176.600 -0.990 0.000 1.284 392 K CA 0.080 55.966 56.287 -0.668 0.000 1.245 392 K CB 0.574 32.530 32.500 -0.906 0.000 1.670 392 K HN 0.076 nan 8.250 nan 0.000 0.385 393 Q N -0.222 119.381 119.800 -0.328 0.000 2.333 393 Q HA 0.181 4.517 4.340 -0.007 0.000 0.267 393 Q C 0.502 176.582 176.000 0.134 0.000 1.012 393 Q CA -0.673 55.071 55.803 -0.098 0.000 0.824 393 Q CB 1.794 30.496 28.738 -0.061 0.000 1.290 393 Q HN 0.344 nan 8.270 nan 0.000 0.449 394 c N 0.704 119.450 118.600 0.245 0.000 2.401 394 c HA -0.141 4.424 4.570 -0.007 0.000 0.286 394 c C 2.482 176.296 174.090 -0.459 0.000 1.332 394 c CA 1.369 57.651 56.329 -0.080 0.000 1.795 394 c CB -0.544 41.858 42.510 -0.181 0.000 1.922 394 c HN 0.895 nan 8.230 nan 0.000 0.520 395 S N -0.303 115.330 115.700 -0.112 0.000 2.439 395 S HA -0.014 4.451 4.470 -0.007 0.000 0.224 395 S C 1.892 176.572 174.600 0.133 0.000 1.029 395 S CA 0.710 58.956 58.200 0.076 0.000 0.946 395 S CB -0.066 63.292 63.200 0.263 0.000 0.797 395 S HN 0.648 nan 8.310 nan 0.000 0.504 396 K N 0.920 121.374 120.400 0.091 0.000 2.025 396 K HA 0.010 4.326 4.320 -0.007 0.000 0.207 396 K C 0.515 177.135 176.600 0.032 0.000 1.049 396 K CA 0.879 57.191 56.287 0.042 0.000 0.933 396 K CB -0.060 32.403 32.500 -0.063 0.000 0.714 396 K HN 0.541 nan 8.250 nan 0.000 0.438 397 E N 0.602 120.810 120.200 0.012 0.000 2.283 397 E HA 0.066 4.412 4.350 -0.007 0.000 0.267 397 E C -0.513 176.150 176.600 0.106 0.000 1.045 397 E CA -0.407 56.075 56.400 0.136 0.000 0.884 397 E CB 0.880 30.662 29.700 0.136 0.000 1.106 397 E HN 0.049 nan 8.360 nan 0.000 0.408 398 D N -0.376 120.125 120.400 0.168 0.000 2.705 398 D HA -0.147 4.488 4.640 -0.007 0.000 0.187 398 D C 0.351 176.736 176.300 0.140 0.000 1.015 398 D CA 1.619 55.684 54.000 0.109 0.000 1.030 398 D CB -1.384 39.371 40.800 -0.076 0.000 1.100 398 D HN 0.858 nan 8.370 nan 0.000 0.439 399 G N 0.289 109.192 108.800 0.172 0.000 2.695 399 G HA2 0.366 4.321 3.960 -0.007 0.000 0.308 399 G HA3 0.366 4.321 3.960 -0.007 0.000 0.308 399 G C 0.574 175.623 174.900 0.248 0.000 0.080 399 G CA 1.159 46.385 45.100 0.211 0.000 1.200 399 G HN 1.411 nan 8.290 nan 0.000 0.575 400 G N 0.686 109.670 108.800 0.306 0.000 2.465 400 G HA2 0.566 4.521 3.960 -0.007 0.000 0.681 400 G HA3 0.566 4.521 3.960 -0.007 0.000 0.681 400 G C 0.225 175.206 174.900 0.135 0.000 1.340 400 G CA 0.208 45.486 45.100 0.298 0.000 0.884 400 G HN 2.236 nan 8.290 nan 0.000 0.650 401 G N -0.317 108.318 108.800 -0.275 0.000 2.353 401 G HA2 0.616 4.571 3.960 -0.007 0.000 0.284 401 G HA3 0.616 4.571 3.960 -0.007 0.000 0.284 401 G C -0.197 174.022 174.900 -1.135 0.000 1.172 401 G CA 0.082 44.551 45.100 -1.052 0.000 0.854 401 G HN 1.227 nan 8.290 nan 0.000 0.485 402 W N 2.646 122.786 121.300 -1.933 0.000 2.895 402 W HA 0.315 4.971 4.660 -0.007 0.000 0.377 402 W C -1.260 174.323 176.519 -1.560 0.000 1.191 402 W CA -1.196 55.090 57.345 -1.764 0.000 1.179 402 W CB 1.151 29.657 29.460 -1.589 0.000 1.469 402 W HN 0.423 nan 8.180 nan 0.000 0.577 403 W N 4.035 124.473 121.300 -1.436 0.000 1.603 403 W HA 0.174 4.830 4.660 -0.006 0.000 0.392 403 W C -0.748 175.612 176.519 -0.266 0.000 0.661 403 W CA -0.482 56.431 57.345 -0.720 0.000 2.021 403 W CB -1.037 28.018 29.460 -0.675 0.000 1.759 403 W HN 0.044 nan 8.180 nan 0.000 0.334 404 Y N 1.554 121.962 120.300 0.180 0.000 2.497 404 Y HA -0.112 4.434 4.550 -0.007 0.000 0.334 404 Y C 1.434 177.501 175.900 0.278 0.000 1.199 404 Y CA 0.993 59.311 58.100 0.364 0.000 1.425 404 Y CB 0.375 38.995 38.460 0.267 0.000 1.291 404 Y HN 0.155 nan 8.280 nan 0.000 0.562 405 N N 1.476 120.432 118.700 0.426 0.000 2.830 405 N HA 0.137 4.873 4.740 -0.007 0.000 0.232 405 N C -0.333 175.278 175.510 0.167 0.000 1.062 405 N CA 0.467 53.642 53.050 0.208 0.000 1.204 405 N CB 0.527 39.037 38.487 0.039 0.000 1.589 405 N HN 0.642 nan 8.380 nan 0.000 0.604 406 R N 0.238 120.767 120.500 0.048 0.000 2.714 406 R HA 0.275 4.611 4.340 -0.007 0.000 0.214 406 R C -0.838 175.324 176.300 -0.230 0.000 1.474 406 R CA -0.159 55.879 56.100 -0.104 0.000 1.435 406 R CB -0.646 29.587 30.300 -0.113 0.000 1.517 406 R HN 0.407 nan 8.270 nan 0.000 0.748 407 c N 0.344 118.828 118.600 -0.194 0.000 2.628 407 c HA 0.356 4.922 4.570 -0.007 0.000 0.393 407 c C 0.419 174.689 174.090 0.300 0.000 1.328 407 c CA 0.314 56.645 56.329 0.004 0.000 2.079 407 c CB 0.184 42.645 42.510 -0.082 0.000 2.663 407 c HN 0.787 nan 8.230 nan 0.000 0.557 408 H N -2.691 116.454 119.070 0.126 0.000 2.935 408 H HA 0.465 5.017 4.556 -0.008 0.000 0.297 408 H C -0.390 174.991 175.328 0.089 0.000 1.423 408 H CA 0.262 56.482 56.048 0.288 0.000 1.161 408 H CB 1.070 31.142 29.762 0.516 0.000 1.841 408 H HN -0.096 nan 8.280 nan 0.000 0.506 409 A N 0.755 123.783 122.820 0.348 0.000 2.141 409 A HA 0.667 4.983 4.320 -0.007 0.000 0.201 409 A C 0.511 178.203 177.584 0.181 0.000 1.344 409 A CA 0.650 52.738 52.037 0.084 0.000 0.971 409 A CB 0.274 19.227 19.000 -0.078 0.000 1.035 409 A HN 1.018 nan 8.150 nan 0.000 0.480 410 A N 0.147 123.178 122.820 0.352 0.000 2.356 410 A HA 0.654 4.970 4.320 -0.007 0.000 0.310 410 A C -0.917 176.405 177.584 -0.438 0.000 1.075 410 A CA -0.486 51.488 52.037 -0.106 0.000 0.746 410 A CB 0.634 19.363 19.000 -0.453 0.000 1.221 410 A HN 0.083 nan 8.150 nan 0.000 0.443 411 N N 2.707 121.074 118.700 -0.554 0.000 2.757 411 N HA 0.363 5.099 4.740 -0.007 0.000 0.296 411 N C -2.328 172.791 175.510 -0.651 0.000 1.874 411 N CA -1.932 50.613 53.050 -0.841 0.000 0.885 411 N CB 1.017 39.022 38.487 -0.804 0.000 1.242 411 N HN 0.227 nan 8.380 nan 0.000 0.488 412 P HA -0.077 nan 4.420 nan 0.000 0.216 412 P C 0.079 177.104 177.300 -0.458 0.000 1.150 412 P CA 1.192 63.975 63.100 -0.527 0.000 0.843 412 P CB 0.272 31.618 31.700 -0.589 0.000 0.787 413 N N -0.905 117.475 118.700 -0.534 0.000 2.320 413 N HA 0.138 4.874 4.740 -0.007 0.000 0.237 413 N C 0.847 176.244 175.510 -0.187 0.000 1.129 413 N CA 0.145 52.999 53.050 -0.327 0.000 0.854 413 N CB -0.071 38.415 38.487 -0.003 0.000 1.083 413 N HN 0.069 nan 8.380 nan 0.000 0.504 414 G N -0.050 108.615 108.800 -0.224 0.000 2.588 414 G HA2 0.212 4.168 3.960 -0.007 0.000 0.281 414 G HA3 0.212 4.168 3.960 -0.007 0.000 0.281 414 G C 0.258 175.123 174.900 -0.059 0.000 1.236 414 G CA -0.570 44.474 45.100 -0.093 0.000 0.969 414 G HN 0.095 nan 8.290 nan 0.000 0.504 415 R N -0.656 119.819 120.500 -0.042 0.000 2.522 415 R HA -0.026 4.309 4.340 -0.007 0.000 0.284 415 R C -0.962 175.238 176.300 -0.168 0.000 1.032 415 R CA -0.125 55.900 56.100 -0.125 0.000 1.049 415 R CB 0.465 30.588 30.300 -0.295 0.000 0.956 415 R HN 0.524 nan 8.270 nan 0.000 0.422 416 Y N 3.884 124.076 120.300 -0.181 0.000 2.616 416 Y HA 0.047 4.592 4.550 -0.008 0.000 0.350 416 Y C -0.620 175.235 175.900 -0.075 0.000 1.119 416 Y CA -0.156 57.902 58.100 -0.071 0.000 1.467 416 Y CB -0.178 38.301 38.460 0.032 0.000 1.287 416 Y HN 0.382 nan 8.280 nan 0.000 0.504 417 Y N 4.700 124.843 120.300 -0.262 0.000 2.393 417 Y HA -0.007 4.538 4.550 -0.008 0.000 0.338 417 Y C 0.330 176.047 175.900 -0.305 0.000 1.029 417 Y CA -0.417 57.542 58.100 -0.235 0.000 1.239 417 Y CB 0.368 38.581 38.460 -0.412 0.000 1.170 417 Y HN 0.579 nan 8.280 nan 0.000 0.515 418 W N 4.181 125.393 121.300 -0.148 0.000 2.253 418 W HA 0.331 4.988 4.660 -0.006 0.000 0.322 418 W C 0.752 176.716 176.519 -0.926 0.000 1.342 418 W CA 1.092 58.173 57.345 -0.441 0.000 1.218 418 W CB 0.944 30.329 29.460 -0.125 0.000 1.205 418 W HN 0.846 nan 8.180 nan 0.000 0.551 419 G N 2.677 110.002 108.800 -2.457 0.000 2.258 419 G HA2 -0.160 3.795 3.960 -0.007 0.000 0.233 419 G HA3 -0.160 3.795 3.960 -0.007 0.000 0.233 419 G C 0.882 174.773 174.900 -1.682 0.000 1.006 419 G CA 0.670 44.788 45.100 -1.637 0.000 0.620 419 G HN 1.773 nan 8.290 nan 0.000 0.511 420 G N -0.123 107.685 108.800 -1.653 0.000 5.064 420 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.277 420 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.277 420 G C 0.356 174.921 174.900 -0.558 0.000 1.580 420 G CA 0.719 45.155 45.100 -1.106 0.000 1.109 420 G HN 1.417 nan 8.290 nan 0.000 0.695 421 Q N 1.486 121.143 119.800 -0.238 0.000 2.304 421 Q HA 0.442 4.778 4.340 -0.007 0.000 0.301 421 Q C -0.132 175.900 176.000 0.054 0.000 1.063 421 Q CA 1.219 57.051 55.803 0.049 0.000 0.947 421 Q CB 0.709 29.472 28.738 0.041 0.000 1.201 421 Q HN 1.155 nan 8.270 nan 0.000 0.389 422 Y N -2.182 118.038 120.300 -0.133 0.000 2.656 422 Y HA 0.639 5.184 4.550 -0.008 0.000 0.334 422 Y C -1.056 174.759 175.900 -0.141 0.000 1.179 422 Y CA -1.181 56.768 58.100 -0.252 0.000 1.050 422 Y CB 0.901 38.957 38.460 -0.674 0.000 1.308 422 Y HN 0.582 nan 8.280 nan 0.000 0.456 423 T N -1.630 112.657 114.554 -0.445 0.000 2.865 423 T HA 0.258 4.604 4.350 -0.007 0.000 0.294 423 T C 0.513 174.786 174.700 -0.712 0.000 1.119 423 T CA -0.408 61.230 62.100 -0.771 0.000 1.007 423 T CB 1.136 69.608 68.868 -0.660 0.000 1.225 423 T HN 1.338 nan 8.240 nan 0.000 0.515 424 W N 1.913 122.594 121.300 -1.032 0.000 2.321 424 W HA -0.153 4.504 4.660 -0.006 0.000 0.285 424 W C 0.357 176.791 176.519 -0.142 0.000 1.213 424 W CA 1.881 58.931 57.345 -0.491 0.000 1.205 424 W CB -0.989 28.169 29.460 -0.502 0.000 1.134 424 W HN 0.797 nan 8.180 nan 0.000 0.549 425 D N -0.059 119.507 120.400 -1.389 0.000 2.325 425 D HA 0.005 4.641 4.640 -0.007 0.000 0.225 425 D C 1.718 177.732 176.300 -0.476 0.000 1.096 425 D CA 0.177 53.487 54.000 -1.149 0.000 0.844 425 D CB -0.503 39.301 40.800 -1.661 0.000 0.925 425 D HN 0.278 nan 8.370 nan 0.000 0.513 426 M N 0.178 119.617 119.600 -0.268 0.000 2.730 426 M HA 0.238 4.714 4.480 -0.007 0.000 0.258 426 M C 1.028 177.423 176.300 0.158 0.000 1.279 426 M CA -0.006 55.277 55.300 -0.029 0.000 1.183 426 M CB 0.587 33.207 32.600 0.033 0.000 1.291 426 M HN -0.027 nan 8.290 nan 0.000 0.518 427 A N 1.367 124.333 122.820 0.244 0.000 2.498 427 A HA -0.016 4.300 4.320 -0.007 0.000 0.239 427 A C 1.141 178.837 177.584 0.188 0.000 1.068 427 A CA 0.251 52.512 52.037 0.373 0.000 0.766 427 A CB 0.191 19.496 19.000 0.508 0.000 1.003 427 A HN 0.445 nan 8.150 nan 0.000 0.497 428 K N 0.794 121.253 120.400 0.098 0.000 2.001 428 K HA -0.188 4.127 4.320 -0.007 0.000 0.214 428 K C 0.507 176.981 176.600 -0.209 0.000 1.050 428 K CA 1.958 58.160 56.287 -0.140 0.000 0.934 428 K CB -0.183 32.125 32.500 -0.320 0.000 0.718 428 K HN 0.862 nan 8.250 nan 0.000 0.443 429 H N -1.249 117.924 119.070 0.173 0.000 2.488 429 H HA 0.196 4.748 4.556 -0.007 0.000 0.294 429 H C 0.814 176.275 175.328 0.222 0.000 1.088 429 H CA 0.441 56.590 56.048 0.167 0.000 1.086 429 H CB 0.676 30.523 29.762 0.142 0.000 1.569 429 H HN 0.636 nan 8.280 nan 0.000 0.548 430 G N 1.793 110.790 108.800 0.327 0.000 2.216 430 G HA2 -0.383 3.572 3.960 -0.007 0.000 0.269 430 G HA3 -0.383 3.572 3.960 -0.007 0.000 0.269 430 G C 1.002 176.184 174.900 0.470 0.000 0.981 430 G CA 1.274 46.620 45.100 0.410 0.000 0.658 430 G HN 0.611 nan 8.290 nan 0.000 0.539 431 T N -1.930 112.871 114.554 0.412 0.000 2.814 431 T HA 0.488 4.834 4.350 -0.007 0.000 0.284 431 T C 0.445 175.358 174.700 0.356 0.000 0.998 431 T CA 0.330 62.636 62.100 0.343 0.000 0.935 431 T CB 1.272 70.285 68.868 0.242 0.000 1.167 431 T HN 0.350 nan 8.240 nan 0.000 0.545 432 D N 0.390 120.842 120.400 0.087 0.000 3.139 432 D HA 0.190 4.826 4.640 -0.007 0.000 0.268 432 D C -0.593 175.827 176.300 0.201 0.000 1.322 432 D CA -0.649 53.256 54.000 -0.159 0.000 0.940 432 D CB -0.826 39.532 40.800 -0.738 0.000 1.050 432 D HN 0.650 nan 8.370 nan 0.000 0.503 433 D N -0.292 120.295 120.400 0.311 0.000 2.344 433 D HA 0.495 5.131 4.640 -0.007 0.000 0.244 433 D C 0.890 177.346 176.300 0.260 0.000 1.134 433 D CA -0.390 53.757 54.000 0.245 0.000 0.930 433 D CB 0.947 41.894 40.800 0.245 0.000 1.175 433 D HN 0.393 nan 8.370 nan 0.000 0.437 434 G N -1.133 107.726 108.800 0.098 0.000 2.535 434 G HA2 0.103 4.058 3.960 -0.007 0.000 0.662 434 G HA3 0.103 4.058 3.960 -0.007 0.000 0.662 434 G C -0.606 174.266 174.900 -0.048 0.000 1.417 434 G CA -0.675 44.439 45.100 0.023 0.000 0.866 434 G HN 0.686 nan 8.290 nan 0.000 0.647 435 V N 1.403 121.273 119.914 -0.074 0.000 2.462 435 V HA 0.155 4.270 4.120 -0.007 0.000 0.233 435 V C 1.142 177.255 176.094 0.032 0.000 1.188 435 V CA 0.320 62.577 62.300 -0.072 0.000 1.326 435 V CB -0.580 31.198 31.823 -0.075 0.000 1.325 435 V HN 0.665 nan 8.190 nan 0.000 0.485 436 V N 3.421 123.359 119.914 0.040 0.000 2.732 436 V HA 0.523 4.639 4.120 -0.007 0.000 0.310 436 V C -0.247 176.011 176.094 0.272 0.000 1.053 436 V CA -0.669 61.741 62.300 0.183 0.000 0.957 436 V CB 2.435 34.373 31.823 0.191 0.000 1.018 436 V HN 0.873 nan 8.190 nan 0.000 0.452 437 W N 5.772 127.168 121.300 0.161 0.000 2.183 437 W HA 0.276 4.931 4.660 -0.008 0.000 0.289 437 W C 0.258 176.902 176.519 0.209 0.000 1.029 437 W CA -0.656 56.798 57.345 0.182 0.000 1.264 437 W CB 1.333 30.908 29.460 0.192 0.000 1.232 437 W HN 0.638 nan 8.180 nan 0.000 0.311 438 M N 1.674 121.360 119.600 0.144 0.000 2.103 438 M HA -0.329 4.147 4.480 -0.007 0.000 0.255 438 M C 1.655 178.059 176.300 0.173 0.000 1.074 438 M CA 2.141 57.505 55.300 0.107 0.000 1.090 438 M CB -0.466 32.126 32.600 -0.013 0.000 1.325 438 M HN 0.236 nan 8.290 nan 0.000 0.403 439 N N -1.360 117.428 118.700 0.148 0.000 2.659 439 N HA -0.209 4.527 4.740 -0.007 0.000 0.194 439 N C 1.008 176.801 175.510 0.472 0.000 1.140 439 N CA 1.116 54.320 53.050 0.257 0.000 0.936 439 N CB 0.005 38.625 38.487 0.222 0.000 0.970 439 N HN 0.549 nan 8.380 nan 0.000 0.449 440 W N 0.142 121.618 121.300 0.293 0.000 4.359 440 W HA 0.241 4.897 4.660 -0.007 0.000 0.200 440 W C 1.174 177.740 176.519 0.078 0.000 1.068 440 W CA 0.384 57.840 57.345 0.185 0.000 1.787 440 W CB 0.258 29.830 29.460 0.187 0.000 0.717 440 W HN -0.339 nan 8.180 nan 0.000 0.930 441 K N 0.580 120.976 120.400 -0.006 0.000 2.402 441 K HA 0.452 4.767 4.320 -0.007 0.000 0.203 441 K C 0.674 177.243 176.600 -0.052 0.000 1.077 441 K CA 0.861 56.968 56.287 -0.300 0.000 1.051 441 K CB 1.024 33.246 32.500 -0.463 0.000 0.907 441 K HN 0.239 nan 8.250 nan 0.000 0.554 442 G N 0.832 109.671 108.800 0.067 0.000 2.548 442 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.208 442 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.208 442 G C 0.339 175.263 174.900 0.040 0.000 1.308 442 G CA 0.023 45.155 45.100 0.054 0.000 0.924 442 G HN -0.008 nan 8.290 nan 0.000 0.540 443 S N -1.277 114.363 115.700 -0.100 0.000 2.503 443 S HA 0.165 4.630 4.470 -0.007 0.000 0.217 443 S C 0.788 174.998 174.600 -0.650 0.000 0.999 443 S CA 1.289 59.257 58.200 -0.387 0.000 0.914 443 S CB -0.110 62.715 63.200 -0.625 0.000 0.782 443 S HN 0.539 nan 8.310 nan 0.000 0.520 444 W N 1.045 122.367 121.300 0.037 0.000 2.410 444 W HA 0.467 5.122 4.660 -0.008 0.000 0.400 444 W C -0.525 176.126 176.519 0.220 0.000 0.777 444 W CA -0.848 56.370 57.345 -0.211 0.000 2.632 444 W CB -0.067 29.120 29.460 -0.455 0.000 1.504 444 W HN 0.169 nan 8.180 nan 0.000 0.757 445 Y N 0.599 121.134 120.300 0.393 0.000 2.406 445 Y HA 0.513 5.060 4.550 -0.006 0.000 0.340 445 Y C -0.204 175.855 175.900 0.266 0.000 0.975 445 Y CA -0.962 57.321 58.100 0.305 0.000 1.056 445 Y CB 1.892 40.434 38.460 0.136 0.000 1.210 445 Y HN -0.256 nan 8.280 nan 0.000 0.448 446 S N 7.597 123.190 115.700 -0.179 0.000 2.474 446 S HA 0.399 4.864 4.470 -0.007 0.000 0.320 446 S C -0.415 174.116 174.600 -0.115 0.000 1.067 446 S CA -0.887 57.233 58.200 -0.134 0.000 1.127 446 S CB -0.189 62.887 63.200 -0.206 0.000 0.971 446 S HN 0.612 nan 8.310 nan 0.000 0.472 447 M N 3.392 123.011 119.600 0.032 0.000 2.219 447 M HA -0.016 4.460 4.480 -0.007 0.000 0.340 447 M C 1.553 177.665 176.300 -0.314 0.000 1.135 447 M CA 0.574 55.887 55.300 0.022 0.000 0.976 447 M CB -0.390 32.264 32.600 0.090 0.000 1.713 447 M HN 0.717 nan 8.290 nan 0.000 0.457 448 R N 1.962 122.070 120.500 -0.653 0.000 2.075 448 R HA 0.029 4.365 4.340 -0.007 0.000 0.226 448 R C 0.031 176.082 176.300 -0.415 0.000 1.114 448 R CA 1.217 56.604 56.100 -1.187 0.000 0.972 448 R CB 0.521 29.873 30.300 -1.581 0.000 0.869 448 R HN 0.586 nan 8.270 nan 0.000 0.437 449 K N 0.271 120.512 120.400 -0.265 0.000 2.371 449 K HA 0.344 4.659 4.320 -0.007 0.000 0.251 449 K C -1.471 175.059 176.600 -0.115 0.000 0.934 449 K CA -0.929 55.271 56.287 -0.146 0.000 0.798 449 K CB 2.189 34.591 32.500 -0.164 0.000 1.204 449 K HN -0.093 nan 8.250 nan 0.000 0.427 450 M N 1.564 121.104 119.600 -0.100 0.000 2.284 450 M HA 0.284 4.760 4.480 -0.007 0.000 0.281 450 M C -1.905 174.330 176.300 -0.109 0.000 1.083 450 M CA -0.216 55.017 55.300 -0.111 0.000 0.965 450 M CB 2.069 34.618 32.600 -0.085 0.000 1.717 450 M HN 0.603 nan 8.290 nan 0.000 0.479 451 S N 4.397 120.024 115.700 -0.121 0.000 2.537 451 S HA 0.894 5.360 4.470 -0.007 0.000 0.270 451 S C -1.203 173.349 174.600 -0.080 0.000 1.142 451 S CA -0.985 57.154 58.200 -0.102 0.000 0.870 451 S CB 1.565 64.684 63.200 -0.135 0.000 1.112 451 S HN 0.783 nan 8.310 nan 0.000 0.466 452 M N 2.673 122.258 119.600 -0.025 0.000 2.190 452 M HA 0.513 4.989 4.480 -0.007 0.000 0.312 452 M C -0.916 175.395 176.300 0.019 0.000 0.990 452 M CA -0.416 54.895 55.300 0.018 0.000 0.927 452 M CB 2.292 34.980 32.600 0.146 0.000 1.571 452 M HN 0.827 nan 8.290 nan 0.000 0.427 453 K N 4.042 124.463 120.400 0.035 0.000 2.422 453 K HA 0.858 5.173 4.320 -0.007 0.000 0.251 453 K C -1.128 175.700 176.600 0.379 0.000 0.933 453 K CA -0.909 55.481 56.287 0.173 0.000 0.798 453 K CB 2.467 35.056 32.500 0.148 0.000 1.238 453 K HN 0.797 nan 8.250 nan 0.000 0.428 454 I N -1.747 119.078 120.570 0.424 0.000 2.982 454 I HA 0.701 4.866 4.170 -0.007 0.000 0.312 454 I C -0.785 175.498 176.117 0.277 0.000 1.041 454 I CA -1.159 60.400 61.300 0.432 0.000 1.053 454 I CB 2.267 40.460 38.000 0.322 0.000 1.248 454 I HN 0.832 nan 8.210 nan 0.000 0.471 455 R N 2.438 122.991 120.500 0.089 0.000 2.728 455 R HA 0.432 4.768 4.340 -0.007 0.000 0.259 455 R C -3.066 173.161 176.300 -0.122 0.000 1.057 455 R CA -1.207 54.783 56.100 -0.184 0.000 0.908 455 R CB 2.301 32.160 30.300 -0.734 0.000 1.259 455 R HN 0.421 nan 8.270 nan 0.000 0.472 456 P HA 0.020 nan 4.420 nan 0.000 0.268 456 P C -0.398 176.753 177.300 -0.249 0.000 1.208 456 P CA -0.003 62.938 63.100 -0.266 0.000 0.777 456 P CB 0.306 31.774 31.700 -0.388 0.000 0.875 457 F N 3.491 123.177 119.950 -0.440 0.000 2.044 457 F HA 0.156 4.679 4.527 -0.007 0.000 0.286 457 F C 0.590 176.299 175.800 -0.152 0.000 1.173 457 F CA 1.240 59.091 58.000 -0.248 0.000 1.141 457 F CB -0.479 38.438 39.000 -0.138 0.000 1.012 457 F HN 0.217 nan 8.300 nan 0.000 0.482 458 F N 0.000 119.892 119.950 -0.097 0.000 2.286 458 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 458 F CA 0.000 57.874 58.000 -0.210 0.000 1.383 458 F CB 0.000 38.882 39.000 -0.197 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574