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 3kpt_1_B DATA FIRST_RESID 161 DATA SEQUENCE GSNEIKRGAV DLIKTGVNEK AXAGAVFSLF KKDGTEVKKE LATDANGHIR DATA SEQUENCE VQGLEYGEYY FQETKAPKGY VIDPTKREFF VKNSGTINED GTITSGTVVK DATA SEQUENCE XEVKNNEEPT IDKKINGKLE ALPINPLTNY NYDIKTLIPE DIKEYKKYVV DATA SEQUENCE TDTLDNRLVI QGKPIVKIDG AEVNANVVEV AIEGQKVTAT VKDFTKXDGK DATA SEQUENCE KEFHLQIKSQ VKEGVPSGSE ILNTAKIHFT NKNDVIGEKE SKPVVVIPTT DATA SEQUENCE GIIELTKIDS ANKNKXKGAE FVLKDNNGKI VVVAGKEVTG VSDENGVIKW DATA SEQUENCE SNIPYGDYQI FETKAPTYTK EDGTKTSYQL LKDPIDVKIS ENNQTVKLTI DATA SEQUENCE ENNKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 161 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 161 G C 0.000 174.893 174.900 -0.012 0.000 0.946 161 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 162 S N -0.089 115.600 115.700 -0.018 0.000 2.607 162 S HA 0.564 5.034 4.470 0.000 0.000 0.303 162 S C 0.087 174.671 174.600 -0.027 0.000 1.086 162 S CA -0.408 57.780 58.200 -0.020 0.000 0.995 162 S CB 1.644 64.831 63.200 -0.020 0.000 1.084 162 S HN 0.197 nan 8.310 nan 0.000 0.507 163 N N 1.718 120.404 118.700 -0.023 0.000 2.383 163 N HA 0.094 4.834 4.740 0.000 0.000 0.192 163 N C -0.087 175.405 175.510 -0.030 0.000 1.141 163 N CA 0.090 53.125 53.050 -0.024 0.000 0.851 163 N CB 0.113 38.590 38.487 -0.017 0.000 0.976 163 N HN 0.737 nan 8.380 nan 0.000 0.465 164 E N 1.426 121.605 120.200 -0.035 0.000 2.180 164 E HA 0.076 4.426 4.350 0.000 0.000 0.283 164 E C -0.526 176.032 176.600 -0.069 0.000 1.061 164 E CA -0.313 56.063 56.400 -0.041 0.000 0.861 164 E CB 0.314 29.994 29.700 -0.033 0.000 1.056 164 E HN 0.171 nan 8.360 nan 0.000 0.407 165 I N 5.931 126.462 120.570 -0.065 0.000 2.347 165 I HA 0.064 4.234 4.170 0.000 0.000 0.294 165 I C 0.403 176.453 176.117 -0.112 0.000 1.090 165 I CA -0.140 61.104 61.300 -0.093 0.000 1.314 165 I CB 0.411 38.378 38.000 -0.056 0.000 1.423 165 I HN 0.352 nan 8.210 nan 0.000 0.503 166 K N 7.834 128.095 120.400 -0.232 0.000 2.298 166 K HA 0.455 4.775 4.320 0.000 0.000 0.280 166 K C -0.406 176.130 176.600 -0.106 0.000 1.032 166 K CA -0.461 55.686 56.287 -0.233 0.000 0.958 166 K CB 0.895 33.089 32.500 -0.511 0.000 0.978 166 K HN 0.537 nan 8.250 nan 0.000 0.472 167 R N 1.185 121.757 120.500 0.120 0.000 2.686 167 R HA 0.438 4.778 4.340 0.000 0.000 0.286 167 R C -0.088 176.362 176.300 0.250 0.000 0.969 167 R CA -0.913 55.303 56.100 0.193 0.000 0.898 167 R CB 1.961 32.317 30.300 0.094 0.000 1.183 167 R HN 0.754 nan 8.270 nan 0.000 0.456 168 G N 0.285 109.227 108.800 0.238 0.000 2.938 168 G HA2 0.817 4.777 3.960 0.000 0.000 0.258 168 G HA3 0.817 4.777 3.960 0.000 0.000 0.258 168 G C -1.328 173.614 174.900 0.071 0.000 1.356 168 G CA -0.582 44.602 45.100 0.140 0.000 1.052 168 G HN 0.663 nan 8.290 nan 0.000 0.550 169 A N -2.020 120.824 122.820 0.041 0.000 2.612 169 A HA 0.742 5.062 4.320 0.000 0.000 0.293 169 A C -1.657 175.910 177.584 -0.027 0.000 1.075 169 A CA -0.457 51.582 52.037 0.003 0.000 0.680 169 A CB 1.742 20.743 19.000 0.001 0.000 1.279 169 A HN 1.777 nan 8.150 nan 0.000 0.411 170 V N 0.452 120.320 119.914 -0.078 0.000 2.925 170 V HA 0.773 4.893 4.120 0.000 0.000 0.311 170 V C -1.923 174.093 176.094 -0.131 0.000 1.104 170 V CA -0.423 61.771 62.300 -0.176 0.000 0.954 170 V CB 2.184 33.736 31.823 -0.452 0.000 1.022 170 V HN 1.012 nan 8.190 nan 0.000 0.427 171 D N 4.444 124.753 120.400 -0.152 0.000 2.473 171 D HA 0.333 4.973 4.640 0.000 0.000 0.253 171 D C -1.028 175.148 176.300 -0.206 0.000 1.233 171 D CA -0.118 53.816 54.000 -0.109 0.000 0.908 171 D CB 1.494 42.281 40.800 -0.022 0.000 1.170 171 D HN 0.620 nan 8.370 nan 0.000 0.558 172 L N 4.639 125.660 121.223 -0.337 0.000 2.275 172 L HA 0.572 4.912 4.340 0.000 0.000 0.288 172 L C -0.808 175.764 176.870 -0.497 0.000 1.046 172 L CA -0.573 53.956 54.840 -0.518 0.000 0.805 172 L CB 0.637 42.120 42.059 -0.960 0.000 1.193 172 L HN 0.386 nan 8.230 nan 0.000 0.426 173 I N 5.525 125.809 120.570 -0.476 0.000 2.382 173 I HA 0.341 4.511 4.170 0.000 0.000 0.285 173 I C -0.403 175.489 176.117 -0.375 0.000 1.007 173 I CA -0.580 60.388 61.300 -0.554 0.000 1.142 173 I CB 1.506 39.189 38.000 -0.528 0.000 1.289 173 I HN 0.548 nan 8.210 nan 0.000 0.453 174 K N 5.380 125.585 120.400 -0.326 0.000 2.183 174 K HA 0.603 4.923 4.320 0.000 0.000 0.274 174 K C -0.268 176.231 176.600 -0.167 0.000 1.009 174 K CA -0.277 55.891 56.287 -0.199 0.000 0.888 174 K CB 1.276 33.709 32.500 -0.111 0.000 1.078 174 K HN 0.736 nan 8.250 nan 0.000 0.459 175 T N -0.007 114.468 114.554 -0.132 0.000 2.907 175 T HA 0.789 5.139 4.350 0.000 0.000 0.290 175 T C 0.209 174.832 174.700 -0.128 0.000 1.066 175 T CA -0.777 61.255 62.100 -0.114 0.000 1.012 175 T CB 1.922 70.747 68.868 -0.072 0.000 1.184 175 T HN 0.601 nan 8.240 nan 0.000 0.522 176 G N -0.371 108.374 108.800 -0.092 0.000 3.291 176 G HA2 0.590 4.550 3.960 0.000 0.000 0.173 176 G HA3 0.590 4.550 3.960 0.000 0.000 0.173 176 G C -0.460 174.540 174.900 0.166 0.000 1.099 176 G CA -0.245 44.855 45.100 -0.002 0.000 0.794 176 G HN 0.956 nan 8.290 nan 0.000 0.651 177 V N 1.266 121.362 119.914 0.304 0.000 2.763 177 V HA 0.198 4.318 4.120 0.000 0.000 0.306 177 V C 0.525 176.675 176.094 0.095 0.000 1.059 177 V CA 0.571 62.970 62.300 0.164 0.000 1.138 177 V CB 0.508 32.405 31.823 0.124 0.000 0.940 177 V HN 0.756 nan 8.190 nan 0.000 0.489 178 N N 3.456 122.191 118.700 0.058 0.000 2.725 178 N HA -0.165 4.575 4.740 0.000 0.000 0.249 178 N C 0.269 175.797 175.510 0.029 0.000 1.103 178 N CA 1.204 54.276 53.050 0.037 0.000 0.707 178 N CB -0.987 37.520 38.487 0.033 0.000 1.043 178 N HN 0.913 nan 8.380 nan 0.000 0.553 179 E N -2.121 118.097 120.200 0.029 0.000 2.440 179 E HA -0.265 4.085 4.350 0.000 0.000 0.246 179 E C 0.289 176.890 176.600 0.002 0.000 1.165 179 E CA 1.040 57.447 56.400 0.011 0.000 0.726 179 E CB -1.192 28.511 29.700 0.006 0.000 1.271 179 E HN 0.680 nan 8.360 nan 0.000 0.397 180 K N 0.145 120.551 120.400 0.010 0.000 2.201 180 K HA 0.512 4.832 4.320 0.000 0.000 0.278 180 K C 0.527 177.108 176.600 -0.032 0.000 1.027 180 K CA 0.215 56.503 56.287 0.002 0.000 0.909 180 K CB 0.915 33.433 32.500 0.029 0.000 1.062 180 K HN 0.109 nan 8.250 nan 0.000 0.465 184 G N -0.919 107.884 108.800 0.005 0.000 2.148 184 G HA2 0.205 4.165 3.960 0.000 0.000 0.254 184 G HA3 0.205 4.165 3.960 0.000 0.000 0.254 184 G C 0.781 175.687 174.900 0.011 0.000 0.981 184 G CA 0.974 46.081 45.100 0.011 0.000 0.670 184 G HN 2.443 nan 8.290 nan 0.000 0.528 185 A N -0.206 122.626 122.820 0.021 0.000 2.366 185 A HA 0.683 5.004 4.320 0.000 0.000 0.272 185 A C 0.335 177.966 177.584 0.078 0.000 1.135 185 A CA 0.156 52.209 52.037 0.026 0.000 0.804 185 A CB 1.092 20.144 19.000 0.087 0.000 1.064 185 A HN 1.134 nan 8.150 nan 0.000 0.499 186 V N 3.338 123.226 119.914 -0.044 0.000 2.398 186 V HA 0.526 4.646 4.120 0.000 0.000 0.286 186 V C -0.733 175.295 176.094 -0.110 0.000 1.026 186 V CA -0.146 62.158 62.300 0.007 0.000 0.868 186 V CB 0.620 32.440 31.823 -0.005 0.000 0.982 186 V HN 0.720 nan 8.190 nan 0.000 0.443 187 F N 1.468 121.444 119.950 0.043 0.000 2.561 187 F HA 0.627 5.154 4.527 0.000 0.000 0.321 187 F C 0.612 176.496 175.800 0.139 0.000 1.065 187 F CA -0.391 57.680 58.000 0.119 0.000 0.934 187 F CB 2.340 41.404 39.000 0.108 0.000 1.215 187 F HN 0.353 nan 8.300 nan 0.000 0.471 188 S N 1.916 117.820 115.700 0.341 0.000 2.549 188 S HA 0.648 5.118 4.470 0.000 0.000 0.297 188 S C -1.415 173.162 174.600 -0.039 0.000 1.115 188 S CA -0.497 57.725 58.200 0.037 0.000 1.059 188 S CB 1.510 64.626 63.200 -0.140 0.000 1.046 188 S HN 0.451 nan 8.310 nan 0.000 0.506 189 L N 3.815 124.814 121.223 -0.373 0.000 2.287 189 L HA 0.687 5.028 4.340 0.000 0.000 0.287 189 L C -1.735 174.702 176.870 -0.722 0.000 1.022 189 L CA -0.074 54.466 54.840 -0.500 0.000 0.814 189 L CB 0.113 41.914 42.059 -0.431 0.000 1.217 189 L HN 0.527 nan 8.230 nan 0.000 0.420 190 F N 3.205 122.881 119.950 -0.457 0.000 2.546 190 F HA 0.549 5.077 4.527 0.000 0.000 0.320 190 F C 0.391 175.915 175.800 -0.460 0.000 1.076 190 F CA -0.895 56.794 58.000 -0.518 0.000 0.928 190 F CB 1.530 39.988 39.000 -0.904 0.000 1.189 190 F HN 0.295 nan 8.300 nan 0.000 0.465 191 K N 0.730 121.063 120.400 -0.111 0.000 2.219 191 K HA 0.066 4.386 4.320 0.000 0.000 0.258 191 K C 0.868 177.344 176.600 -0.208 0.000 1.008 191 K CA -0.441 55.672 56.287 -0.291 0.000 0.928 191 K CB 0.808 33.158 32.500 -0.249 0.000 0.983 191 K HN 0.427 nan 8.250 nan 0.000 0.484 192 K N 1.918 122.184 120.400 -0.224 0.000 2.211 192 K HA -0.183 4.137 4.320 0.000 0.000 0.204 192 K C 0.966 177.610 176.600 0.074 0.000 1.047 192 K CA 2.072 58.360 56.287 0.002 0.000 0.935 192 K CB -0.240 32.191 32.500 -0.114 0.000 0.728 192 K HN 0.648 nan 8.250 nan 0.000 0.452 193 D N -1.903 118.493 120.400 -0.005 0.000 2.349 193 D HA 0.066 4.706 4.640 0.000 0.000 0.224 193 D C 1.066 177.390 176.300 0.040 0.000 1.029 193 D CA 0.770 54.775 54.000 0.009 0.000 0.879 193 D CB -0.075 40.712 40.800 -0.021 0.000 0.906 193 D HN 0.289 nan 8.370 nan 0.000 0.528 194 G N -0.800 108.051 108.800 0.085 0.000 2.176 194 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 194 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 194 G C 0.322 175.290 174.900 0.114 0.000 0.986 194 G CA 0.142 45.278 45.100 0.060 0.000 0.643 194 G HN 0.427 nan 8.290 nan 0.000 0.522 195 T N 1.286 115.899 114.554 0.099 0.000 2.834 195 T HA 0.385 4.735 4.350 0.000 0.000 0.298 195 T C 0.407 175.218 174.700 0.185 0.000 0.966 195 T CA 0.367 62.533 62.100 0.110 0.000 1.141 195 T CB 1.508 70.395 68.868 0.031 0.000 0.905 195 T HN 0.450 nan 8.240 nan 0.000 0.535 196 E N 2.830 123.145 120.200 0.191 0.000 2.344 196 E HA 0.161 4.511 4.350 0.000 0.000 0.270 196 E C 0.241 176.783 176.600 -0.097 0.000 1.021 196 E CA -0.411 55.987 56.400 -0.004 0.000 0.887 196 E CB 0.594 30.292 29.700 -0.003 0.000 0.997 196 E HN 0.380 nan 8.360 nan 0.000 0.429 197 V N 4.358 124.147 119.914 -0.209 0.000 2.627 197 V HA 0.151 4.271 4.120 0.000 0.000 0.239 197 V C 0.275 176.286 176.094 -0.139 0.000 1.077 197 V CA 0.817 63.045 62.300 -0.121 0.000 1.103 197 V CB 0.161 31.935 31.823 -0.081 0.000 0.802 197 V HN 0.609 nan 8.190 nan 0.000 0.482 198 K N 0.229 120.500 120.400 -0.215 0.000 2.532 198 K HA 0.546 4.866 4.320 0.000 0.000 0.265 198 K C -1.245 175.250 176.600 -0.175 0.000 0.948 198 K CA -0.720 55.481 56.287 -0.143 0.000 0.842 198 K CB 2.927 35.381 32.500 -0.077 0.000 1.392 198 K HN 0.299 nan 8.250 nan 0.000 0.436 199 K N 0.007 120.352 120.400 -0.091 0.000 2.439 199 K HA 0.456 4.776 4.320 0.000 0.000 0.260 199 K C -0.711 175.891 176.600 0.003 0.000 1.032 199 K CA -0.666 55.587 56.287 -0.058 0.000 0.882 199 K CB 1.561 34.027 32.500 -0.057 0.000 1.420 199 K HN 0.450 nan 8.250 nan 0.000 0.455 200 E N 0.171 120.388 120.200 0.027 0.000 2.440 200 E HA -0.170 4.180 4.350 0.000 0.000 0.246 200 E C -1.133 175.498 176.600 0.052 0.000 1.165 200 E CA 0.610 57.032 56.400 0.037 0.000 0.726 200 E CB -1.328 28.385 29.700 0.022 0.000 1.271 200 E HN 0.444 nan 8.360 nan 0.000 0.397 201 L N 0.103 121.379 121.223 0.088 0.000 2.278 201 L HA 0.508 4.848 4.340 0.000 0.000 0.287 201 L C 0.596 177.536 176.870 0.117 0.000 1.072 201 L CA -0.212 54.689 54.840 0.102 0.000 0.819 201 L CB 0.871 43.019 42.059 0.149 0.000 1.176 201 L HN 0.176 nan 8.230 nan 0.000 0.435 202 A N 2.348 125.211 122.820 0.072 0.000 2.303 202 A HA 0.598 4.918 4.320 0.000 0.000 0.320 202 A C 0.372 177.981 177.584 0.042 0.000 1.192 202 A CA -0.600 51.477 52.037 0.068 0.000 0.821 202 A CB 0.904 19.930 19.000 0.042 0.000 1.188 202 A HN 0.718 nan 8.150 nan 0.000 0.492 203 T N 0.995 115.575 114.554 0.044 0.000 2.946 203 T HA 0.307 4.658 4.350 0.000 0.000 0.311 203 T C 0.275 174.980 174.700 0.008 0.000 1.063 203 T CA 0.141 62.241 62.100 -0.000 0.000 1.139 203 T CB 0.124 68.979 68.868 -0.021 0.000 0.994 203 T HN 0.760 nan 8.240 nan 0.000 0.547 204 D N 2.379 122.789 120.400 0.017 0.000 2.376 204 D HA 0.296 4.936 4.640 0.000 0.000 0.268 204 D C 1.707 178.019 176.300 0.020 0.000 1.252 204 D CA -0.194 53.819 54.000 0.020 0.000 1.041 204 D CB -0.210 40.604 40.800 0.023 0.000 1.109 204 D HN 0.597 nan 8.370 nan 0.000 0.552 205 A N -0.515 122.316 122.820 0.017 0.000 2.024 205 A HA -0.224 4.096 4.320 0.000 0.000 0.220 205 A C 1.641 179.240 177.584 0.025 0.000 1.164 205 A CA 1.633 53.679 52.037 0.015 0.000 0.643 205 A CB -1.086 17.919 19.000 0.009 0.000 0.806 205 A HN 0.676 nan 8.150 nan 0.000 0.451 206 N N -1.395 117.339 118.700 0.056 0.000 2.268 206 N HA 0.350 5.090 4.740 0.000 0.000 0.204 206 N C 0.767 176.340 175.510 0.105 0.000 1.124 206 N CA 0.455 53.567 53.050 0.104 0.000 0.838 206 N CB 0.429 39.007 38.487 0.152 0.000 0.994 206 N HN 0.548 nan 8.380 nan 0.000 0.489 207 G N 0.925 109.738 108.800 0.023 0.000 2.147 207 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 207 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 207 G C -0.503 174.279 174.900 -0.197 0.000 1.005 207 G CA -0.216 44.830 45.100 -0.089 0.000 0.713 207 G HN 0.480 nan 8.290 nan 0.000 0.515 208 H N -0.758 118.250 119.070 -0.103 0.000 2.458 208 H HA 0.563 5.119 4.556 0.000 0.000 0.330 208 H C 0.067 175.308 175.328 -0.145 0.000 1.111 208 H CA -0.257 55.710 56.048 -0.135 0.000 1.245 208 H CB 1.586 31.285 29.762 -0.105 0.000 1.456 208 H HN 0.176 nan 8.280 nan 0.000 0.488 209 I N 3.843 124.336 120.570 -0.129 0.000 2.406 209 I HA 0.299 4.469 4.170 0.000 0.000 0.290 209 I C -0.109 175.945 176.117 -0.105 0.000 0.999 209 I CA -0.463 60.754 61.300 -0.138 0.000 1.124 209 I CB 1.319 39.150 38.000 -0.282 0.000 1.289 209 I HN 0.346 nan 8.210 nan 0.000 0.441 210 R N 5.582 126.061 120.500 -0.036 0.000 2.480 210 R HA 0.741 5.081 4.340 0.000 0.000 0.306 210 R C -1.484 174.813 176.300 -0.004 0.000 0.958 210 R CA -0.778 55.308 56.100 -0.023 0.000 0.861 210 R CB 2.524 32.811 30.300 -0.022 0.000 1.171 210 R HN 0.290 nan 8.270 nan 0.000 0.445 211 V N 3.604 123.518 119.914 0.000 0.000 2.525 211 V HA 0.286 4.406 4.120 0.000 0.000 0.299 211 V C -0.257 175.824 176.094 -0.021 0.000 1.034 211 V CA -0.858 61.443 62.300 0.001 0.000 0.863 211 V CB 1.576 33.414 31.823 0.025 0.000 0.999 211 V HN 0.808 nan 8.190 nan 0.000 0.423 212 Q N 2.647 122.437 119.800 -0.017 0.000 2.814 212 Q HA 0.804 5.144 4.340 0.000 0.000 0.283 212 Q C 0.710 176.707 176.000 -0.005 0.000 1.071 212 Q CA -0.383 55.415 55.803 -0.009 0.000 0.849 212 Q CB 1.801 30.539 28.738 -0.000 0.000 1.437 212 Q HN 1.244 nan 8.270 nan 0.000 0.492 213 G N -0.055 108.755 108.800 0.017 0.000 2.153 213 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 213 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 213 G C -0.314 174.608 174.900 0.036 0.000 0.994 213 G CA 0.318 45.434 45.100 0.027 0.000 0.698 213 G HN 0.392 nan 8.290 nan 0.000 0.521 214 L N 0.792 122.033 121.223 0.031 0.000 2.319 214 L HA 0.352 4.693 4.340 0.000 0.000 0.280 214 L C 0.994 177.979 176.870 0.192 0.000 1.099 214 L CA -0.549 54.312 54.840 0.034 0.000 0.828 214 L CB 0.691 42.651 42.059 -0.166 0.000 1.150 214 L HN 0.235 nan 8.230 nan 0.000 0.442 215 E N 2.053 122.401 120.200 0.246 0.000 2.404 215 E HA 0.048 4.398 4.350 0.000 0.000 0.261 215 E C -0.815 176.052 176.600 0.444 0.000 1.074 215 E CA -0.413 56.147 56.400 0.267 0.000 0.917 215 E CB 0.494 30.289 29.700 0.158 0.000 0.965 215 E HN 0.241 nan 8.360 nan 0.000 0.433 216 Y N 0.714 121.098 120.300 0.139 0.000 2.788 216 Y HA 0.255 4.805 4.550 0.000 0.000 0.341 216 Y C 1.202 177.169 175.900 0.112 0.000 1.258 216 Y CA 0.748 58.935 58.100 0.145 0.000 1.503 216 Y CB 0.139 38.657 38.460 0.096 0.000 1.325 216 Y HN 0.679 nan 8.280 nan 0.000 0.614 217 G N 1.421 110.367 108.800 0.244 0.000 2.369 217 G HA2 0.075 4.035 3.960 0.000 0.000 0.295 217 G HA3 0.075 4.035 3.960 0.000 0.000 0.295 217 G C -1.601 173.238 174.900 -0.101 0.000 1.298 217 G CA -1.078 44.037 45.100 0.025 0.000 0.940 217 G HN 0.603 nan 8.290 nan 0.000 0.536 218 E N -0.376 119.626 120.200 -0.330 0.000 2.175 218 E HA 0.673 5.023 4.350 0.000 0.000 0.278 218 E C -0.939 175.204 176.600 -0.761 0.000 0.969 218 E CA -0.602 55.449 56.400 -0.581 0.000 0.796 218 E CB 0.912 30.265 29.700 -0.578 0.000 1.104 218 E HN 0.433 nan 8.360 nan 0.000 0.395 219 Y N 2.082 121.902 120.300 -0.799 0.000 2.693 219 Y HA 0.489 5.039 4.550 0.000 0.000 0.331 219 Y C -0.830 174.703 175.900 -0.611 0.000 1.092 219 Y CA -0.987 56.645 58.100 -0.779 0.000 1.131 219 Y CB 1.439 39.237 38.460 -1.104 0.000 1.318 219 Y HN 0.473 nan 8.280 nan 0.000 0.510 220 Y N -1.636 118.550 120.300 -0.190 0.000 2.552 220 Y HA 0.676 5.227 4.550 0.000 0.000 0.337 220 Y C -2.148 173.859 175.900 0.178 0.000 1.094 220 Y CA -2.232 55.885 58.100 0.028 0.000 1.028 220 Y CB 0.645 39.136 38.460 0.053 0.000 1.321 220 Y HN 0.363 nan 8.280 nan 0.000 0.456 221 F N 2.629 122.911 119.950 0.553 0.000 2.385 221 F HA 0.551 5.078 4.527 0.000 0.000 0.336 221 F C 0.151 176.330 175.800 0.631 0.000 1.100 221 F CA -0.145 58.143 58.000 0.480 0.000 1.116 221 F CB 1.820 40.983 39.000 0.271 0.000 1.166 221 F HN 0.648 nan 8.300 nan 0.000 0.511 222 Q N 2.534 122.856 119.800 0.870 0.000 2.305 222 Q HA 0.208 4.548 4.340 0.000 0.000 0.271 222 Q C -1.093 175.145 176.000 0.396 0.000 1.046 222 Q CA -0.767 55.419 55.803 0.638 0.000 0.798 222 Q CB 1.861 30.963 28.738 0.608 0.000 1.286 222 Q HN 0.709 nan 8.270 nan 0.000 0.435 223 E N 1.318 121.541 120.200 0.038 0.000 2.344 223 E HA 0.055 4.405 4.350 0.000 0.000 0.270 223 E C 0.250 176.735 176.600 -0.191 0.000 1.021 223 E CA 0.407 56.487 56.400 -0.532 0.000 0.887 223 E CB 0.828 30.124 29.700 -0.673 0.000 0.997 223 E HN 0.780 nan 8.360 nan 0.000 0.429 224 T N 1.277 115.721 114.554 -0.182 0.000 2.990 224 T HA 0.148 4.498 4.350 0.000 0.000 0.249 224 T C 0.493 175.150 174.700 -0.072 0.000 1.039 224 T CA -0.194 61.875 62.100 -0.051 0.000 1.036 224 T CB 0.296 69.177 68.868 0.022 0.000 0.994 224 T HN 0.302 nan 8.240 nan 0.000 0.489 225 K N 0.994 121.313 120.400 -0.134 0.000 2.535 225 K HA 0.679 4.999 4.320 0.000 0.000 0.250 225 K C -1.117 175.413 176.600 -0.117 0.000 0.948 225 K CA -0.770 55.465 56.287 -0.088 0.000 0.796 225 K CB 2.027 34.500 32.500 -0.044 0.000 1.216 225 K HN 0.195 nan 8.250 nan 0.000 0.432 226 A N 4.662 127.444 122.820 -0.063 0.000 2.445 226 A HA 0.393 4.713 4.320 0.000 0.000 0.242 226 A C -2.337 175.247 177.584 0.000 0.000 1.075 226 A CA -1.062 50.957 52.037 -0.031 0.000 0.777 226 A CB -0.329 18.694 19.000 0.038 0.000 1.013 226 A HN 0.520 nan 8.150 nan 0.000 0.493 227 P HA 0.108 nan 4.420 nan 0.000 0.268 227 P C -0.322 177.050 177.300 0.120 0.000 1.205 227 P CA -0.294 62.803 63.100 -0.005 0.000 0.771 227 P CB 0.376 31.979 31.700 -0.163 0.000 0.858 228 K N 2.212 122.675 120.400 0.106 0.000 2.511 228 K HA 0.059 4.379 4.320 0.000 0.000 0.277 228 K C 1.218 177.953 176.600 0.226 0.000 1.025 228 K CA 1.379 57.743 56.287 0.129 0.000 1.112 228 K CB -0.828 31.723 32.500 0.086 0.000 0.859 228 K HN 0.806 nan 8.250 nan 0.000 0.485 229 G N 2.686 111.575 108.800 0.148 0.000 2.199 229 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 229 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 229 G C -0.465 174.408 174.900 -0.045 0.000 0.982 229 G CA 0.281 45.414 45.100 0.054 0.000 0.632 229 G HN 0.616 nan 8.290 nan 0.000 0.529 230 Y N -0.758 119.552 120.300 0.017 0.000 2.534 230 Y HA 0.608 5.158 4.550 0.000 0.000 0.329 230 Y C 0.761 176.677 175.900 0.025 0.000 1.154 230 Y CA -1.176 56.937 58.100 0.022 0.000 1.192 230 Y CB 1.913 40.385 38.460 0.020 0.000 1.275 230 Y HN 0.038 nan 8.280 nan 0.000 0.491 231 V N 3.529 123.553 119.914 0.184 0.000 2.461 231 V HA 0.082 4.202 4.120 0.000 0.000 0.275 231 V C 0.069 176.224 176.094 0.101 0.000 1.047 231 V CA -0.569 61.803 62.300 0.120 0.000 0.955 231 V CB 0.920 32.808 31.823 0.107 0.000 0.988 231 V HN 0.482 nan 8.190 nan 0.000 0.471 232 I N 4.402 125.010 120.570 0.064 0.000 2.813 232 I HA 0.193 4.363 4.170 0.000 0.000 0.287 232 I C -0.016 176.117 176.117 0.026 0.000 1.196 232 I CA 0.746 62.062 61.300 0.027 0.000 1.421 232 I CB 0.583 38.590 38.000 0.012 0.000 1.365 232 I HN 0.744 nan 8.210 nan 0.000 0.591 233 D N 7.818 128.222 120.400 0.007 0.000 2.575 233 D HA 0.424 5.064 4.640 0.000 0.000 0.250 233 D C -2.354 173.960 176.300 0.022 0.000 1.279 233 D CA -1.715 52.300 54.000 0.026 0.000 0.925 233 D CB 2.055 42.886 40.800 0.052 0.000 1.261 233 D HN 0.234 nan 8.370 nan 0.000 0.567 234 P HA 0.109 nan 4.420 nan 0.000 0.249 234 P C 0.039 177.368 177.300 0.048 0.000 1.229 234 P CA -0.008 63.111 63.100 0.032 0.000 0.788 234 P CB 0.170 31.877 31.700 0.012 0.000 1.072 235 T N 1.547 116.137 114.554 0.059 0.000 2.891 235 T HA -0.022 4.328 4.350 0.000 0.000 0.296 235 T C 0.456 175.215 174.700 0.098 0.000 1.025 235 T CA 0.529 62.665 62.100 0.060 0.000 1.149 235 T CB 0.095 69.009 68.868 0.077 0.000 1.007 235 T HN 0.086 nan 8.240 nan 0.000 0.528 236 K N 4.131 124.534 120.400 0.005 0.000 2.284 236 K HA 0.223 4.543 4.320 0.000 0.000 0.287 236 K C 0.254 176.896 176.600 0.071 0.000 1.081 236 K CA -0.272 55.991 56.287 -0.041 0.000 0.910 236 K CB 0.725 32.923 32.500 -0.502 0.000 1.088 236 K HN 0.406 nan 8.250 nan 0.000 0.478 237 R N 3.097 123.763 120.500 0.276 0.000 2.215 237 R HA 0.150 4.490 4.340 0.000 0.000 0.337 237 R C -0.547 175.973 176.300 0.367 0.000 1.010 237 R CA -0.715 55.554 56.100 0.283 0.000 0.871 237 R CB 0.839 31.321 30.300 0.303 0.000 1.134 237 R HN 0.502 nan 8.270 nan 0.000 0.477 238 E N 2.550 122.887 120.200 0.229 0.000 2.349 238 E HA 0.340 4.690 4.350 0.000 0.000 0.265 238 E C -0.583 176.153 176.600 0.227 0.000 1.064 238 E CA -0.109 56.373 56.400 0.136 0.000 0.886 238 E CB 0.568 30.237 29.700 -0.051 0.000 1.036 238 E HN 0.384 nan 8.360 nan 0.000 0.413 239 F N -1.074 118.840 119.950 -0.060 0.000 2.668 239 F HA 0.646 5.173 4.527 0.000 0.000 0.309 239 F C -1.521 174.181 175.800 -0.163 0.000 1.117 239 F CA -1.442 56.548 58.000 -0.016 0.000 0.951 239 F CB 0.978 40.030 39.000 0.088 0.000 1.323 239 F HN 0.215 nan 8.300 nan 0.000 0.451 240 F N 1.900 121.976 119.950 0.210 0.000 2.444 240 F HA 0.632 5.159 4.527 0.000 0.000 0.342 240 F C -0.374 175.526 175.800 0.168 0.000 1.121 240 F CA -1.240 56.822 58.000 0.103 0.000 0.997 240 F CB 2.093 41.126 39.000 0.054 0.000 1.130 240 F HN 0.357 nan 8.300 nan 0.000 0.454 241 V N 4.792 124.888 119.914 0.303 0.000 2.348 241 V HA 0.241 4.361 4.120 0.000 0.000 0.270 241 V C 0.394 176.441 176.094 -0.078 0.000 1.037 241 V CA -0.417 61.986 62.300 0.172 0.000 0.872 241 V CB 0.915 32.886 31.823 0.247 0.000 1.002 241 V HN 0.922 nan 8.190 nan 0.000 0.464 242 K N 2.451 122.673 120.400 -0.297 0.000 2.538 242 K HA 0.321 4.641 4.320 0.000 0.000 0.215 242 K C 0.180 176.261 176.600 -0.866 0.000 1.345 242 K CA -0.404 55.535 56.287 -0.579 0.000 0.985 242 K CB 0.758 33.150 32.500 -0.181 0.000 1.116 242 K HN 0.487 nan 8.250 nan 0.000 0.582 243 N N 1.380 119.763 118.700 -0.528 0.000 2.319 243 N HA 0.111 4.851 4.740 0.000 0.000 0.305 243 N C -1.371 174.077 175.510 -0.104 0.000 1.103 243 N CA -0.435 52.459 53.050 -0.261 0.000 0.815 243 N CB 2.131 40.568 38.487 -0.083 0.000 1.288 243 N HN 0.077 nan 8.380 nan 0.000 0.493 244 S N -0.060 115.718 115.700 0.129 0.000 2.531 244 S HA 0.616 5.086 4.470 0.000 0.000 0.279 244 S C 0.141 174.798 174.600 0.095 0.000 1.305 244 S CA -0.306 58.013 58.200 0.198 0.000 1.058 244 S CB -0.026 63.300 63.200 0.210 0.000 0.899 244 S HN 0.662 nan 8.310 nan 0.000 0.493 245 G N 2.031 110.882 108.800 0.085 0.000 2.677 245 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 245 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 245 G C -0.883 174.041 174.900 0.041 0.000 1.435 245 G CA -0.221 44.908 45.100 0.048 0.000 0.826 245 G HN 0.976 nan 8.290 nan 0.000 0.491 246 T N -2.047 112.521 114.554 0.023 0.000 2.896 246 T HA 0.804 5.154 4.350 0.000 0.000 0.297 246 T C -0.975 173.726 174.700 0.000 0.000 1.108 246 T CA -0.794 61.315 62.100 0.014 0.000 1.004 246 T CB 2.078 70.954 68.868 0.013 0.000 1.159 246 T HN 1.232 nan 8.240 nan 0.000 0.499 247 I N 2.603 123.170 120.570 -0.006 0.000 2.685 247 I HA 0.365 4.535 4.170 0.000 0.000 0.289 247 I C -1.054 175.051 176.117 -0.019 0.000 1.292 247 I CA -0.836 60.454 61.300 -0.017 0.000 1.050 247 I CB 1.875 39.861 38.000 -0.024 0.000 1.301 247 I HN 1.016 nan 8.210 nan 0.000 0.425 248 N N 5.200 123.886 118.700 -0.024 0.000 2.294 248 N HA 0.066 4.806 4.740 0.000 0.000 0.248 248 N C 0.578 176.070 175.510 -0.029 0.000 1.300 248 N CA -0.095 52.941 53.050 -0.023 0.000 0.925 248 N CB 0.358 38.831 38.487 -0.023 0.000 1.188 248 N HN 0.694 nan 8.380 nan 0.000 0.512 249 E N -1.032 119.153 120.200 -0.025 0.000 2.038 249 E HA -0.232 4.118 4.350 0.000 0.000 0.195 249 E C 0.171 176.749 176.600 -0.037 0.000 1.000 249 E CA 1.943 58.328 56.400 -0.025 0.000 0.803 249 E CB -0.109 29.579 29.700 -0.019 0.000 0.750 249 E HN 0.806 nan 8.360 nan 0.000 0.448 250 D N -1.922 118.451 120.400 -0.046 0.000 2.339 250 D HA 0.105 4.745 4.640 0.000 0.000 0.217 250 D C 1.056 177.295 176.300 -0.100 0.000 1.050 250 D CA 0.633 54.594 54.000 -0.065 0.000 0.856 250 D CB 0.334 41.102 40.800 -0.053 0.000 0.922 250 D HN 0.281 nan 8.370 nan 0.000 0.518 251 G N 0.557 109.303 108.800 -0.090 0.000 2.155 251 G HA2 -0.369 3.591 3.960 0.000 0.000 0.257 251 G HA3 -0.369 3.591 3.960 0.000 0.000 0.257 251 G C 1.142 175.984 174.900 -0.096 0.000 0.983 251 G CA 1.052 46.086 45.100 -0.110 0.000 0.676 251 G HN 0.555 nan 8.290 nan 0.000 0.528 252 T N -2.251 112.259 114.554 -0.073 0.000 3.055 252 T HA 0.465 4.815 4.350 0.000 0.000 0.265 252 T C 0.841 175.515 174.700 -0.043 0.000 1.111 252 T CA 0.976 63.041 62.100 -0.058 0.000 1.118 252 T CB 0.522 69.362 68.868 -0.047 0.000 0.909 252 T HN 0.425 nan 8.240 nan 0.000 0.501 253 I N 1.605 122.152 120.570 -0.039 0.000 2.500 253 I HA 0.405 4.575 4.170 0.000 0.000 0.286 253 I C -0.722 175.380 176.117 -0.025 0.000 1.063 253 I CA -0.377 60.906 61.300 -0.027 0.000 1.062 253 I CB 1.752 39.740 38.000 -0.021 0.000 1.223 253 I HN 0.036 nan 8.210 nan 0.000 0.435 254 T N 4.484 119.026 114.554 -0.021 0.000 2.893 254 T HA 0.733 5.083 4.350 0.000 0.000 0.291 254 T C -0.227 174.469 174.700 -0.007 0.000 1.028 254 T CA -0.579 61.512 62.100 -0.015 0.000 0.995 254 T CB 2.298 71.155 68.868 -0.019 0.000 1.051 254 T HN 0.739 nan 8.240 nan 0.000 0.470 255 S N 0.655 116.355 115.700 -0.000 0.000 2.607 255 S HA 0.865 5.335 4.470 0.000 0.000 0.273 255 S C 0.483 175.091 174.600 0.013 0.000 1.148 255 S CA -0.006 58.197 58.200 0.006 0.000 0.833 255 S CB 1.330 64.535 63.200 0.009 0.000 1.130 255 S HN 1.540 nan 8.310 nan 0.000 0.470 256 G N 1.377 110.187 108.800 0.017 0.000 2.596 256 G HA2 -0.162 3.798 3.960 0.000 0.000 0.295 256 G HA3 -0.162 3.798 3.960 0.000 0.000 0.295 256 G C -0.161 174.749 174.900 0.017 0.000 1.240 256 G CA 0.256 45.370 45.100 0.023 0.000 0.985 256 G HN 1.656 nan 8.290 nan 0.000 0.555 257 T N 0.489 115.054 114.554 0.018 0.000 2.779 257 T HA 0.570 4.920 4.350 0.000 0.000 0.280 257 T C -0.174 174.532 174.700 0.009 0.000 0.987 257 T CA -0.265 61.841 62.100 0.010 0.000 0.966 257 T CB 1.973 70.843 68.868 0.004 0.000 0.933 257 T HN 0.855 nan 8.240 nan 0.000 0.442 258 V N 4.031 123.947 119.914 0.002 0.000 2.384 258 V HA 0.303 4.423 4.120 0.000 0.000 0.287 258 V C 0.241 176.328 176.094 -0.011 0.000 1.020 258 V CA -0.910 61.386 62.300 -0.007 0.000 0.850 258 V CB 1.712 33.526 31.823 -0.015 0.000 0.987 258 V HN 0.755 nan 8.190 nan 0.000 0.436 259 V N 6.400 126.305 119.914 -0.015 0.000 2.529 259 V HA 0.219 4.339 4.120 0.000 0.000 0.292 259 V C 0.540 176.586 176.094 -0.079 0.000 1.028 259 V CA -0.097 62.191 62.300 -0.019 0.000 1.074 259 V CB 0.300 32.127 31.823 0.007 0.000 0.958 259 V HN 0.776 nan 8.190 nan 0.000 0.481 263 V N 0.086 119.930 119.914 -0.116 0.000 2.384 263 V HA 0.656 4.776 4.120 0.000 0.000 0.287 263 V C -0.300 175.782 176.094 -0.020 0.000 1.020 263 V CA -0.784 61.493 62.300 -0.038 0.000 0.850 263 V CB 1.232 33.050 31.823 -0.007 0.000 0.987 263 V HN 0.667 nan 8.190 nan 0.000 0.436 264 K N 3.745 124.153 120.400 0.013 0.000 2.156 264 K HA 0.517 4.837 4.320 0.000 0.000 0.271 264 K C -0.659 175.972 176.600 0.052 0.000 0.995 264 K CA -0.603 55.694 56.287 0.018 0.000 0.890 264 K CB 1.475 33.992 32.500 0.028 0.000 1.073 264 K HN 0.722 nan 8.250 nan 0.000 0.454 265 N N 2.717 121.440 118.700 0.039 0.000 2.473 265 N HA 0.164 4.904 4.740 0.000 0.000 0.291 265 N C -1.131 174.547 175.510 0.281 0.000 1.083 265 N CA -0.635 52.476 53.050 0.102 0.000 0.951 265 N CB 1.303 39.719 38.487 -0.118 0.000 1.164 265 N HN 0.608 nan 8.380 nan 0.000 0.480 266 N N 0.329 119.217 118.700 0.313 0.000 2.417 266 N HA 0.169 4.909 4.740 0.000 0.000 0.300 266 N C -0.958 174.640 175.510 0.148 0.000 1.102 266 N CA -0.554 52.638 53.050 0.237 0.000 0.886 266 N CB 1.840 40.418 38.487 0.153 0.000 1.203 266 N HN 0.391 nan 8.380 nan 0.000 0.496 267 E N 0.960 121.076 120.200 -0.140 0.000 2.366 267 E HA 0.022 4.372 4.350 0.000 0.000 0.266 267 E C -0.413 176.071 176.600 -0.194 0.000 1.051 267 E CA -0.328 55.801 56.400 -0.451 0.000 0.884 267 E CB 0.741 30.145 29.700 -0.493 0.000 1.006 267 E HN 0.525 nan 8.360 nan 0.000 0.417 268 E N 2.810 122.902 120.200 -0.179 0.000 2.313 268 E HA 0.269 4.619 4.350 0.000 0.000 0.276 268 E C -2.411 174.089 176.600 -0.166 0.000 1.031 268 E CA -2.197 54.144 56.400 -0.098 0.000 0.857 268 E CB 0.454 30.148 29.700 -0.009 0.000 1.040 268 E HN 0.073 nan 8.360 nan 0.000 0.408 269 P HA 0.009 nan 4.420 nan 0.000 0.269 269 P C -0.672 176.544 177.300 -0.140 0.000 1.209 269 P CA 0.050 62.979 63.100 -0.285 0.000 0.776 269 P CB 0.844 32.166 31.700 -0.631 0.000 0.876 270 T N 0.080 114.583 114.554 -0.085 0.000 2.901 270 T HA 0.773 5.123 4.350 0.000 0.000 0.293 270 T C -0.803 173.889 174.700 -0.013 0.000 1.084 270 T CA -0.876 61.203 62.100 -0.035 0.000 1.008 270 T CB 1.270 70.118 68.868 -0.034 0.000 1.170 270 T HN 0.358 nan 8.240 nan 0.000 0.509 271 I N 0.527 121.097 120.570 0.001 0.000 2.619 271 I HA 0.669 4.839 4.170 0.000 0.000 0.292 271 I C -2.064 174.065 176.117 0.020 0.000 1.100 271 I CA -0.575 60.735 61.300 0.017 0.000 1.043 271 I CB 2.176 40.180 38.000 0.006 0.000 1.239 271 I HN 0.885 nan 8.210 nan 0.000 0.420 272 D N 5.788 126.210 120.400 0.037 0.000 2.738 272 D HA 0.425 5.065 4.640 0.000 0.000 0.237 272 D C -1.487 174.843 176.300 0.051 0.000 1.123 272 D CA -0.469 53.551 54.000 0.033 0.000 0.856 272 D CB 1.885 42.699 40.800 0.024 0.000 1.552 272 D HN 0.481 nan 8.370 nan 0.000 0.480 273 K N 2.908 123.336 120.400 0.046 0.000 2.426 273 K HA 0.470 4.790 4.320 0.000 0.000 0.254 273 K C -1.066 175.586 176.600 0.087 0.000 0.936 273 K CA -0.792 55.536 56.287 0.068 0.000 0.801 273 K CB 0.854 33.371 32.500 0.029 0.000 1.139 273 K HN 0.173 nan 8.250 nan 0.000 0.424 274 K N 3.425 123.901 120.400 0.127 0.000 2.395 274 K HA 0.504 4.825 4.320 0.000 0.000 0.245 274 K C -0.478 176.252 176.600 0.216 0.000 1.017 274 K CA -0.763 55.603 56.287 0.132 0.000 0.852 274 K CB 1.541 34.088 32.500 0.079 0.000 1.311 274 K HN 0.603 nan 8.250 nan 0.000 0.452 275 I N 2.429 123.104 120.570 0.175 0.000 2.339 275 I HA 0.137 4.307 4.170 0.000 0.000 0.290 275 I C -0.278 175.898 176.117 0.098 0.000 0.994 275 I CA -0.523 60.876 61.300 0.164 0.000 1.191 275 I CB 0.663 38.714 38.000 0.085 0.000 1.343 275 I HN 0.521 nan 8.210 nan 0.000 0.458 276 N N 5.684 124.445 118.700 0.103 0.000 2.696 276 N HA -0.199 4.541 4.740 0.000 0.000 0.256 276 N C 0.710 176.252 175.510 0.054 0.000 1.031 276 N CA 1.178 54.270 53.050 0.071 0.000 0.730 276 N CB -0.931 37.587 38.487 0.052 0.000 0.894 276 N HN 1.165 nan 8.380 nan 0.000 0.544 277 G N 0.281 109.117 108.800 0.060 0.000 3.909 277 G HA2 -0.402 3.558 3.960 0.000 0.000 0.218 277 G HA3 -0.402 3.558 3.960 0.000 0.000 0.218 277 G C 0.439 175.349 174.900 0.017 0.000 1.404 277 G CA 1.050 46.164 45.100 0.023 0.000 0.905 277 G HN 0.807 nan 8.290 nan 0.000 0.589 278 K N -0.325 120.088 120.400 0.023 0.000 2.609 278 K HA 0.661 4.981 4.320 0.000 0.000 0.195 278 K C -0.227 176.387 176.600 0.023 0.000 1.144 278 K CA -0.553 55.745 56.287 0.018 0.000 1.084 278 K CB 0.449 32.953 32.500 0.006 0.000 0.877 278 K HN 0.334 nan 8.250 nan 0.000 0.540 279 L N 1.821 123.063 121.223 0.032 0.000 2.343 279 L HA 0.333 4.673 4.340 0.000 0.000 0.275 279 L C 0.991 177.884 176.870 0.038 0.000 1.056 279 L CA 0.110 54.965 54.840 0.025 0.000 0.804 279 L CB 1.430 43.497 42.059 0.013 0.000 1.203 279 L HN 0.166 nan 8.230 nan 0.000 0.440 280 E N 1.281 121.497 120.200 0.027 0.000 2.476 280 E HA 0.418 4.768 4.350 0.000 0.000 0.199 280 E C -0.379 176.236 176.600 0.024 0.000 1.021 280 E CA 0.026 56.446 56.400 0.034 0.000 0.907 280 E CB 0.866 30.580 29.700 0.024 0.000 0.974 280 E HN 0.638 nan 8.360 nan 0.000 0.489 281 A N 1.213 124.035 122.820 0.004 0.000 2.549 281 A HA 0.625 4.945 4.320 0.000 0.000 0.297 281 A C -1.866 175.688 177.584 -0.051 0.000 1.061 281 A CA -0.606 51.420 52.037 -0.019 0.000 0.690 281 A CB 1.520 20.512 19.000 -0.014 0.000 1.287 281 A HN 0.067 nan 8.150 nan 0.000 0.402 282 L N 2.627 123.790 121.223 -0.100 0.000 2.555 282 L HA 0.582 4.922 4.340 0.000 0.000 0.264 282 L C -2.899 173.873 176.870 -0.163 0.000 0.972 282 L CA -1.346 53.411 54.840 -0.139 0.000 0.876 282 L CB 2.018 43.948 42.059 -0.214 0.000 1.216 282 L HN 0.377 nan 8.230 nan 0.000 0.415 283 P HA 0.441 nan 4.420 nan 0.000 0.271 283 P C -1.105 176.105 177.300 -0.151 0.000 1.220 283 P CA 0.160 63.182 63.100 -0.129 0.000 0.768 283 P CB 0.920 32.575 31.700 -0.075 0.000 0.848 284 I N 2.273 122.732 120.570 -0.185 0.000 2.787 284 I HA 0.235 4.405 4.170 0.000 0.000 0.294 284 I C -0.776 175.255 176.117 -0.144 0.000 1.365 284 I CA -0.578 60.634 61.300 -0.148 0.000 1.029 284 I CB 1.848 39.752 38.000 -0.160 0.000 1.313 284 I HN 0.199 nan 8.210 nan 0.000 0.431 285 N N 6.846 125.490 118.700 -0.092 0.000 2.453 285 N HA 0.291 5.031 4.740 0.000 0.000 0.253 285 N C -2.494 173.003 175.510 -0.021 0.000 1.252 285 N CA -0.955 52.057 53.050 -0.062 0.000 0.917 285 N CB 0.306 38.793 38.487 -0.001 0.000 1.117 285 N HN 0.345 nan 8.380 nan 0.000 0.442 286 P HA -0.022 nan 4.420 nan 0.000 0.269 286 P C 0.052 177.368 177.300 0.026 0.000 1.217 286 P CA 0.183 63.291 63.100 0.013 0.000 0.783 286 P CB 0.413 32.120 31.700 0.011 0.000 0.898 287 L N -2.093 119.150 121.223 0.032 0.000 3.737 287 L HA -0.214 4.126 4.340 0.000 0.000 0.418 287 L C -0.465 176.420 176.870 0.026 0.000 1.216 287 L CA 0.672 55.527 54.840 0.025 0.000 0.915 287 L CB -2.562 39.508 42.059 0.018 0.000 1.834 287 L HN 0.448 nan 8.230 nan 0.000 0.943 288 T N -0.805 113.776 114.554 0.044 0.000 2.840 288 T HA 0.287 4.637 4.350 0.000 0.000 0.287 288 T C 0.242 174.985 174.700 0.072 0.000 0.991 288 T CA -0.603 61.525 62.100 0.047 0.000 0.964 288 T CB 1.541 70.436 68.868 0.044 0.000 0.954 288 T HN 0.164 nan 8.240 nan 0.000 0.438 289 N N 2.782 121.495 118.700 0.022 0.000 2.440 289 N HA 0.305 5.045 4.740 0.000 0.000 0.265 289 N C -0.787 174.741 175.510 0.031 0.000 1.239 289 N CA 0.038 53.071 53.050 -0.029 0.000 0.909 289 N CB 0.320 38.778 38.487 -0.049 0.000 1.066 289 N HN 0.660 nan 8.380 nan 0.000 0.474 290 Y N 0.326 120.561 120.300 -0.110 0.000 2.609 290 Y HA 0.569 5.120 4.550 0.000 0.000 0.342 290 Y C -1.209 174.579 175.900 -0.187 0.000 1.058 290 Y CA -1.457 56.558 58.100 -0.141 0.000 1.055 290 Y CB 1.139 39.494 38.460 -0.175 0.000 1.292 290 Y HN 0.235 nan 8.280 nan 0.000 0.476 291 N N 1.047 119.714 118.700 -0.055 0.000 2.372 291 N HA 0.254 4.994 4.740 0.000 0.000 0.291 291 N C -1.894 173.606 175.510 -0.016 0.000 1.024 291 N CA -0.724 52.261 53.050 -0.108 0.000 0.873 291 N CB 1.198 39.684 38.487 -0.003 0.000 1.206 291 N HN 0.607 nan 8.380 nan 0.000 0.486 292 Y N 0.630 120.978 120.300 0.080 0.000 2.350 292 Y HA 0.198 4.748 4.550 0.000 0.000 0.340 292 Y C 0.348 176.318 175.900 0.116 0.000 1.006 292 Y CA -0.340 57.833 58.100 0.122 0.000 1.166 292 Y CB 0.640 39.161 38.460 0.102 0.000 1.168 292 Y HN 0.276 nan 8.280 nan 0.000 0.502 293 D N 5.573 126.158 120.400 0.308 0.000 2.392 293 D HA 0.315 4.956 4.640 0.000 0.000 0.228 293 D C -0.651 175.795 176.300 0.243 0.000 1.074 293 D CA -0.187 53.998 54.000 0.308 0.000 0.838 293 D CB 1.655 42.602 40.800 0.245 0.000 1.067 293 D HN 0.342 nan 8.370 nan 0.000 0.511 294 I N 2.140 122.870 120.570 0.267 0.000 2.321 294 I HA 0.228 4.398 4.170 0.000 0.000 0.291 294 I C 0.333 176.607 176.117 0.262 0.000 0.998 294 I CA -0.376 61.049 61.300 0.208 0.000 1.227 294 I CB 1.116 39.220 38.000 0.173 0.000 1.368 294 I HN -0.104 nan 8.210 nan 0.000 0.466 295 K N 4.434 124.938 120.400 0.173 0.000 2.345 295 K HA 0.721 5.041 4.320 0.000 0.000 0.255 295 K C -0.540 176.152 176.600 0.153 0.000 0.934 295 K CA -0.807 55.580 56.287 0.167 0.000 0.801 295 K CB 2.324 34.847 32.500 0.038 0.000 1.137 295 K HN 0.738 nan 8.250 nan 0.000 0.424 296 T N -0.557 114.130 114.554 0.222 0.000 2.916 296 T HA 0.468 4.818 4.350 0.000 0.000 0.292 296 T C -0.776 174.007 174.700 0.139 0.000 1.055 296 T CA -1.000 61.194 62.100 0.157 0.000 1.009 296 T CB 1.141 70.095 68.868 0.144 0.000 1.118 296 T HN 0.314 nan 8.240 nan 0.000 0.497 297 L N 2.111 123.367 121.223 0.054 0.000 2.331 297 L HA 0.558 4.898 4.340 0.000 0.000 0.278 297 L C -0.634 176.224 176.870 -0.019 0.000 1.106 297 L CA -0.597 54.243 54.840 -0.000 0.000 0.824 297 L CB 0.020 42.043 42.059 -0.060 0.000 1.142 297 L HN 0.672 nan 8.230 nan 0.000 0.443 298 I N 7.726 128.255 120.570 -0.067 0.000 2.306 298 I HA 0.307 4.477 4.170 0.000 0.000 0.288 298 I C -1.942 174.069 176.117 -0.177 0.000 1.036 298 I CA -1.833 59.355 61.300 -0.186 0.000 1.221 298 I CB 0.883 38.770 38.000 -0.189 0.000 1.385 298 I HN 0.530 nan 8.210 nan 0.000 0.472 299 P HA 0.044 nan 4.420 nan 0.000 0.270 299 P C 0.474 177.717 177.300 -0.095 0.000 1.227 299 P CA -0.118 62.893 63.100 -0.149 0.000 0.788 299 P CB 0.679 32.291 31.700 -0.147 0.000 0.926 300 E N 0.546 120.731 120.200 -0.025 0.000 2.204 300 E HA -0.164 4.186 4.350 0.000 0.000 0.194 300 E C 0.493 177.108 176.600 0.025 0.000 0.989 300 E CA 1.176 57.579 56.400 0.005 0.000 0.824 300 E CB -0.229 29.494 29.700 0.038 0.000 0.756 300 E HN 0.588 nan 8.360 nan 0.000 0.477 301 D N 0.535 120.972 120.400 0.061 0.000 2.561 301 D HA -0.024 4.616 4.640 0.000 0.000 0.232 301 D C 1.265 177.667 176.300 0.170 0.000 1.198 301 D CA -0.216 53.856 54.000 0.121 0.000 0.826 301 D CB -0.001 40.897 40.800 0.164 0.000 0.992 301 D HN 0.066 nan 8.370 nan 0.000 0.490 302 I N 1.572 122.147 120.570 0.008 0.000 2.335 302 I HA -0.237 3.933 4.170 0.000 0.000 0.251 302 I C 2.150 178.376 176.117 0.181 0.000 1.129 302 I CA 1.300 62.548 61.300 -0.087 0.000 1.402 302 I CB -0.142 37.713 38.000 -0.242 0.000 1.069 302 I HN 0.103 nan 8.210 nan 0.000 0.424 303 K N 0.007 120.495 120.400 0.146 0.000 2.515 303 K HA -0.102 4.218 4.320 0.000 0.000 0.196 303 K C 1.182 177.845 176.600 0.105 0.000 1.038 303 K CA 1.497 57.883 56.287 0.165 0.000 0.967 303 K CB -0.301 32.261 32.500 0.103 0.000 0.780 303 K HN 0.451 nan 8.250 nan 0.000 0.483 304 E N -0.272 120.009 120.200 0.136 0.000 2.526 304 E HA 0.087 4.437 4.350 0.000 0.000 0.208 304 E C -0.817 175.789 176.600 0.009 0.000 0.997 304 E CA -0.443 55.988 56.400 0.052 0.000 0.961 304 E CB 0.263 30.001 29.700 0.063 0.000 1.030 304 E HN 0.182 nan 8.360 nan 0.000 0.483 305 Y N 1.502 121.708 120.300 -0.157 0.000 2.346 305 Y HA 0.090 4.640 4.550 0.000 0.000 0.330 305 Y C 1.422 176.936 175.900 -0.644 0.000 1.178 305 Y CA 0.141 58.140 58.100 -0.168 0.000 1.331 305 Y CB 0.797 39.356 38.460 0.166 0.000 1.253 305 Y HN -0.202 nan 8.280 nan 0.000 0.529 306 K N 1.688 121.939 120.400 -0.248 0.000 2.211 306 K HA 0.096 4.416 4.320 0.000 0.000 0.201 306 K C -0.334 176.255 176.600 -0.018 0.000 1.052 306 K CA 0.854 56.967 56.287 -0.290 0.000 0.973 306 K CB 0.294 32.723 32.500 -0.119 0.000 0.766 306 K HN 0.516 nan 8.250 nan 0.000 0.466 307 K N -0.021 120.557 120.400 0.296 0.000 2.464 307 K HA 0.300 4.620 4.320 0.000 0.000 0.253 307 K C -1.680 175.323 176.600 0.672 0.000 0.933 307 K CA -0.791 55.799 56.287 0.506 0.000 0.801 307 K CB 2.254 34.910 32.500 0.259 0.000 1.271 307 K HN -0.133 nan 8.250 nan 0.000 0.430 308 Y N 1.467 121.996 120.300 0.382 0.000 2.325 308 Y HA 0.302 4.852 4.550 0.000 0.000 0.336 308 Y C -1.812 174.073 175.900 -0.025 0.000 1.130 308 Y CA -0.670 57.531 58.100 0.168 0.000 1.264 308 Y CB 1.169 39.643 38.460 0.023 0.000 1.128 308 Y HN 0.325 nan 8.280 nan 0.000 0.469 309 V N 6.075 125.942 119.914 -0.078 0.000 2.531 309 V HA 0.557 4.677 4.120 0.000 0.000 0.301 309 V C -0.711 175.334 176.094 -0.082 0.000 1.034 309 V CA -0.953 61.319 62.300 -0.047 0.000 0.865 309 V CB 1.807 33.645 31.823 0.024 0.000 0.995 309 V HN 0.413 nan 8.190 nan 0.000 0.424 310 V N 3.359 123.230 119.914 -0.071 0.000 2.547 310 V HA 0.709 4.829 4.120 0.000 0.000 0.299 310 V C 0.179 176.334 176.094 0.101 0.000 1.040 310 V CA -0.184 62.123 62.300 0.011 0.000 0.913 310 V CB 1.940 33.799 31.823 0.060 0.000 0.992 310 V HN 0.941 nan 8.190 nan 0.000 0.449 311 T N 2.418 117.044 114.554 0.120 0.000 2.909 311 T HA 0.543 4.893 4.350 0.000 0.000 0.299 311 T C -1.948 172.794 174.700 0.069 0.000 1.073 311 T CA -0.438 61.720 62.100 0.097 0.000 0.999 311 T CB 1.588 70.517 68.868 0.101 0.000 1.098 311 T HN 0.803 nan 8.240 nan 0.000 0.477 312 D N 1.801 122.225 120.400 0.040 0.000 2.891 312 D HA 0.341 4.981 4.640 0.000 0.000 0.224 312 D C -1.212 175.090 176.300 0.005 0.000 1.321 312 D CA -0.154 53.849 54.000 0.006 0.000 0.929 312 D CB 2.122 42.913 40.800 -0.015 0.000 1.551 312 D HN 0.471 nan 8.370 nan 0.000 0.574 313 T N 3.582 118.133 114.554 -0.005 0.000 2.756 313 T HA 0.407 4.757 4.350 0.000 0.000 0.290 313 T C 0.241 174.938 174.700 -0.005 0.000 0.985 313 T CA -0.512 61.589 62.100 0.001 0.000 0.955 313 T CB 0.642 69.513 68.868 0.004 0.000 0.930 313 T HN 0.144 nan 8.240 nan 0.000 0.451 314 L N 3.172 124.404 121.223 0.015 0.000 2.397 314 L HA 0.302 4.642 4.340 0.000 0.000 0.271 314 L C 0.806 177.703 176.870 0.046 0.000 1.148 314 L CA -0.279 54.585 54.840 0.039 0.000 0.825 314 L CB 0.272 42.392 42.059 0.102 0.000 1.117 314 L HN 0.603 nan 8.230 nan 0.000 0.456 315 D N 1.121 121.555 120.400 0.056 0.000 2.506 315 D HA -0.147 4.493 4.640 0.000 0.000 0.234 315 D C 1.082 177.415 176.300 0.055 0.000 1.143 315 D CA 0.421 54.452 54.000 0.051 0.000 0.871 315 D CB 0.527 41.363 40.800 0.060 0.000 1.190 315 D HN 0.431 nan 8.370 nan 0.000 0.459 316 N N 2.229 120.953 118.700 0.039 0.000 2.609 316 N HA -0.064 4.676 4.740 0.000 0.000 0.190 316 N C 0.716 176.250 175.510 0.039 0.000 1.157 316 N CA 0.400 53.471 53.050 0.035 0.000 0.918 316 N CB 0.070 38.572 38.487 0.025 0.000 0.978 316 N HN 0.411 nan 8.380 nan 0.000 0.448 317 R N -0.571 119.958 120.500 0.049 0.000 2.320 317 R HA 0.236 4.576 4.340 0.000 0.000 0.211 317 R C -0.077 176.264 176.300 0.069 0.000 0.931 317 R CA 0.183 56.314 56.100 0.052 0.000 1.071 317 R CB 0.377 30.706 30.300 0.049 0.000 1.025 317 R HN 0.107 nan 8.270 nan 0.000 0.495 318 L N 0.005 121.276 121.223 0.079 0.000 2.341 318 L HA 0.522 4.862 4.340 0.000 0.000 0.267 318 L C -0.627 176.275 176.870 0.054 0.000 1.009 318 L CA -1.262 53.634 54.840 0.094 0.000 0.819 318 L CB 2.432 44.587 42.059 0.159 0.000 1.323 318 L HN -0.277 nan 8.230 nan 0.000 0.425 319 V N 2.835 122.766 119.914 0.029 0.000 2.407 319 V HA 0.374 4.494 4.120 0.000 0.000 0.291 319 V C 0.177 176.256 176.094 -0.025 0.000 1.018 319 V CA -0.465 61.837 62.300 0.004 0.000 0.842 319 V CB 1.669 33.492 31.823 -0.002 0.000 0.996 319 V HN 0.490 nan 8.190 nan 0.000 0.426 320 I N 4.750 125.311 120.570 -0.015 0.000 2.598 320 I HA 0.098 4.268 4.170 0.000 0.000 0.284 320 I C 0.447 176.537 176.117 -0.044 0.000 1.140 320 I CA 0.010 61.291 61.300 -0.031 0.000 1.420 320 I CB 0.552 38.548 38.000 -0.007 0.000 1.387 320 I HN 0.541 nan 8.210 nan 0.000 0.553 321 Q N 6.486 126.244 119.800 -0.071 0.000 2.553 321 Q HA 0.252 4.592 4.340 0.000 0.000 0.221 321 Q C 0.835 176.805 176.000 -0.050 0.000 1.219 321 Q CA 0.123 55.887 55.803 -0.064 0.000 0.955 321 Q CB 0.541 29.227 28.738 -0.087 0.000 1.399 321 Q HN 0.955 nan 8.270 nan 0.000 0.551 322 G N 3.069 111.848 108.800 -0.035 0.000 2.602 322 G HA2 -0.381 3.579 3.960 0.000 0.000 0.317 322 G HA3 -0.381 3.579 3.960 0.000 0.000 0.317 322 G C 0.076 174.957 174.900 -0.031 0.000 1.327 322 G CA 0.189 45.271 45.100 -0.029 0.000 0.971 322 G HN 0.660 nan 8.290 nan 0.000 0.540 323 K N 1.845 122.226 120.400 -0.032 0.000 2.323 323 K HA 0.061 4.381 4.320 0.000 0.000 0.262 323 K C -2.041 174.533 176.600 -0.043 0.000 1.238 323 K CA 0.040 56.307 56.287 -0.034 0.000 1.249 323 K CB -0.265 32.214 32.500 -0.036 0.000 0.805 323 K HN 0.189 nan 8.250 nan 0.000 0.489 324 P HA 0.207 nan 4.420 nan 0.000 0.280 324 P C -0.573 176.688 177.300 -0.066 0.000 1.244 324 P CA -0.140 62.933 63.100 -0.044 0.000 0.784 324 P CB 0.731 32.420 31.700 -0.018 0.000 0.913 325 I N 1.847 122.352 120.570 -0.108 0.000 2.603 325 I HA 0.436 4.606 4.170 0.000 0.000 0.300 325 I C -0.464 175.517 176.117 -0.227 0.000 1.017 325 I CA -1.228 59.985 61.300 -0.145 0.000 1.098 325 I CB 2.262 40.173 38.000 -0.148 0.000 1.279 325 I HN -0.056 nan 8.210 nan 0.000 0.437 326 V N 5.155 124.929 119.914 -0.234 0.000 2.409 326 V HA 0.340 4.460 4.120 0.000 0.000 0.291 326 V C -0.265 175.631 176.094 -0.330 0.000 1.020 326 V CA -0.740 61.340 62.300 -0.366 0.000 0.848 326 V CB 1.612 33.208 31.823 -0.378 0.000 0.990 326 V HN 0.627 nan 8.190 nan 0.000 0.430 327 K N 5.554 125.742 120.400 -0.354 0.000 2.339 327 K HA 0.558 4.878 4.320 0.000 0.000 0.264 327 K C -1.021 175.470 176.600 -0.181 0.000 0.986 327 K CA -0.701 55.467 56.287 -0.198 0.000 0.866 327 K CB 1.776 34.228 32.500 -0.081 0.000 1.103 327 K HN 0.423 nan 8.250 nan 0.000 0.441 328 I N 3.749 124.227 120.570 -0.153 0.000 2.301 328 I HA 0.040 4.210 4.170 0.000 0.000 0.292 328 I C -0.019 176.068 176.117 -0.050 0.000 1.046 328 I CA 0.074 61.312 61.300 -0.104 0.000 1.282 328 I CB 0.379 38.327 38.000 -0.086 0.000 1.409 328 I HN 0.730 nan 8.210 nan 0.000 0.484 329 D N 5.445 125.829 120.400 -0.026 0.000 2.911 329 D HA -0.187 4.453 4.640 0.000 0.000 0.227 329 D C 1.210 177.504 176.300 -0.011 0.000 1.164 329 D CA 1.653 55.644 54.000 -0.015 0.000 0.782 329 D CB -1.076 39.712 40.800 -0.019 0.000 1.094 329 D HN 1.099 nan 8.370 nan 0.000 0.425 330 G N -1.984 106.816 108.800 -0.001 0.000 2.141 330 G HA2 0.022 3.982 3.960 0.000 0.000 0.242 330 G HA3 0.022 3.982 3.960 0.000 0.000 0.242 330 G C 0.269 175.164 174.900 -0.009 0.000 0.982 330 G CA 0.349 45.456 45.100 0.012 0.000 0.662 330 G HN 1.299 nan 8.290 nan 0.000 0.527 331 A N 0.127 122.928 122.820 -0.031 0.000 2.311 331 A HA 0.750 5.070 4.320 0.000 0.000 0.306 331 A C 0.098 177.643 177.584 -0.065 0.000 1.189 331 A CA 0.228 52.241 52.037 -0.040 0.000 0.791 331 A CB 0.915 19.894 19.000 -0.034 0.000 1.172 331 A HN 0.612 nan 8.150 nan 0.000 0.481 332 E N 1.663 121.824 120.200 -0.066 0.000 2.413 332 E HA 0.318 4.668 4.350 0.000 0.000 0.263 332 E C -0.041 176.515 176.600 -0.073 0.000 1.015 332 E CA -0.031 56.318 56.400 -0.084 0.000 0.916 332 E CB 0.559 30.216 29.700 -0.072 0.000 0.947 332 E HN 0.631 nan 8.360 nan 0.000 0.440 333 V N 1.201 121.065 119.914 -0.084 0.000 3.113 333 V HA 0.520 4.640 4.120 0.000 0.000 0.316 333 V C -0.262 175.803 176.094 -0.049 0.000 1.125 333 V CA -1.294 60.968 62.300 -0.064 0.000 1.026 333 V CB 1.749 33.530 31.823 -0.070 0.000 1.080 333 V HN 0.632 nan 8.190 nan 0.000 0.444 334 N N 0.384 119.063 118.700 -0.034 0.000 2.434 334 N HA 0.576 5.316 4.740 0.000 0.000 0.266 334 N C 1.096 176.596 175.510 -0.017 0.000 1.223 334 N CA 0.032 53.068 53.050 -0.023 0.000 0.972 334 N CB 1.262 39.739 38.487 -0.016 0.000 1.207 334 N HN 0.974 nan 8.380 nan 0.000 0.525 335 A N 0.573 123.387 122.820 -0.010 0.000 2.070 335 A HA -0.157 4.164 4.320 0.000 0.000 0.220 335 A C 1.551 179.137 177.584 0.003 0.000 1.159 335 A CA 1.155 53.191 52.037 -0.001 0.000 0.656 335 A CB -0.412 18.589 19.000 0.001 0.000 0.800 335 A HN 0.582 nan 8.150 nan 0.000 0.453 336 N N -0.157 118.543 118.700 0.000 0.000 2.142 336 N HA -0.121 4.619 4.740 0.000 0.000 0.186 336 N C 1.738 177.248 175.510 0.000 0.000 1.023 336 N CA 1.667 54.719 53.050 0.005 0.000 0.852 336 N CB -0.578 37.912 38.487 0.004 0.000 0.998 336 N HN 0.389 nan 8.380 nan 0.000 0.424 337 V N -0.421 119.486 119.914 -0.011 0.000 2.575 337 V HA 0.147 4.267 4.120 0.000 0.000 0.242 337 V C 0.163 176.239 176.094 -0.031 0.000 1.045 337 V CA 0.842 63.124 62.300 -0.029 0.000 1.065 337 V CB 0.326 32.129 31.823 -0.033 0.000 0.717 337 V HN -0.040 nan 8.190 nan 0.000 0.467 338 V N 3.186 123.096 119.914 -0.006 0.000 2.498 338 V HA 0.376 4.496 4.120 0.000 0.000 0.283 338 V C -0.484 175.628 176.094 0.029 0.000 1.015 338 V CA -0.593 61.728 62.300 0.035 0.000 0.867 338 V CB 1.306 33.172 31.823 0.071 0.000 1.025 338 V HN 0.735 nan 8.190 nan 0.000 0.441 339 E N 4.394 124.616 120.200 0.037 0.000 2.313 339 E HA 0.678 5.028 4.350 0.000 0.000 0.272 339 E C -1.175 175.450 176.600 0.042 0.000 1.038 339 E CA -0.647 55.770 56.400 0.029 0.000 0.863 339 E CB 2.101 31.816 29.700 0.026 0.000 1.060 339 E HN 0.300 nan 8.360 nan 0.000 0.402 340 V N 1.708 121.637 119.914 0.025 0.000 2.444 340 V HA 0.656 4.776 4.120 0.000 0.000 0.294 340 V C -0.414 175.691 176.094 0.018 0.000 1.022 340 V CA -0.508 61.809 62.300 0.027 0.000 0.850 340 V CB 1.140 32.970 31.823 0.010 0.000 0.992 340 V HN 0.888 nan 8.190 nan 0.000 0.426 341 A N 6.334 129.167 122.820 0.022 0.000 2.365 341 A HA 0.950 5.270 4.320 0.000 0.000 0.318 341 A C -1.010 176.581 177.584 0.012 0.000 1.091 341 A CA -0.565 51.480 52.037 0.014 0.000 0.763 341 A CB 1.230 20.238 19.000 0.014 0.000 1.248 341 A HN 0.607 nan 8.150 nan 0.000 0.442 342 I N 1.852 122.426 120.570 0.007 0.000 2.418 342 I HA 0.384 4.554 4.170 0.000 0.000 0.287 342 I C -0.426 175.694 176.117 0.004 0.000 1.008 342 I CA -0.336 60.968 61.300 0.006 0.000 1.104 342 I CB 1.276 39.278 38.000 0.004 0.000 1.264 342 I HN 0.905 nan 8.210 nan 0.000 0.438 343 E N 4.610 124.812 120.200 0.004 0.000 2.255 343 E HA 0.625 4.975 4.350 0.000 0.000 0.256 343 E C 0.411 177.013 176.600 0.003 0.000 0.887 343 E CA -0.688 55.714 56.400 0.002 0.000 0.782 343 E CB 1.741 31.441 29.700 -0.000 0.000 1.214 343 E HN 0.814 nan 8.360 nan 0.000 0.417 344 G N 3.654 112.456 108.800 0.004 0.000 2.596 344 G HA2 -0.383 3.577 3.960 0.000 0.000 0.304 344 G HA3 -0.383 3.577 3.960 0.000 0.000 0.304 344 G C 0.681 175.586 174.900 0.009 0.000 1.189 344 G CA 0.446 45.549 45.100 0.006 0.000 0.986 344 G HN 0.532 nan 8.290 nan 0.000 0.548 345 Q N 0.932 120.739 119.800 0.012 0.000 2.403 345 Q HA 0.154 4.494 4.340 0.000 0.000 0.203 345 Q C 1.186 177.196 176.000 0.017 0.000 0.932 345 Q CA 0.581 56.395 55.803 0.018 0.000 0.945 345 Q CB 0.344 29.095 28.738 0.021 0.000 1.045 345 Q HN 0.584 nan 8.270 nan 0.000 0.511 346 K N 1.022 121.429 120.400 0.012 0.000 2.253 346 K HA 0.314 4.634 4.320 0.000 0.000 0.277 346 K C -0.969 175.640 176.600 0.014 0.000 1.053 346 K CA -0.199 56.095 56.287 0.011 0.000 0.892 346 K CB 0.925 33.427 32.500 0.004 0.000 1.102 346 K HN -0.205 nan 8.250 nan 0.000 0.469 347 V N 4.082 124.009 119.914 0.022 0.000 2.394 347 V HA 0.297 4.417 4.120 0.000 0.000 0.282 347 V C -0.197 175.919 176.094 0.037 0.000 1.031 347 V CA -0.550 61.767 62.300 0.028 0.000 0.881 347 V CB 1.495 33.340 31.823 0.036 0.000 0.982 347 V HN 0.956 nan 8.190 nan 0.000 0.451 348 T N 1.992 116.569 114.554 0.037 0.000 2.881 348 T HA 0.794 5.144 4.350 0.000 0.000 0.291 348 T C -0.518 174.224 174.700 0.071 0.000 0.990 348 T CA -0.567 61.561 62.100 0.046 0.000 0.976 348 T CB 1.678 70.557 68.868 0.018 0.000 0.970 348 T HN 0.888 nan 8.240 nan 0.000 0.438 349 A N 3.379 126.270 122.820 0.118 0.000 2.267 349 A HA 0.746 5.066 4.320 0.000 0.000 0.315 349 A C 0.496 178.184 177.584 0.174 0.000 1.297 349 A CA -0.817 51.330 52.037 0.182 0.000 0.865 349 A CB 0.320 19.515 19.000 0.324 0.000 1.165 349 A HN 1.163 nan 8.150 nan 0.000 0.513 350 T N -0.016 114.614 114.554 0.128 0.000 2.797 350 T HA 0.572 4.922 4.350 0.000 0.000 0.279 350 T C -0.280 174.466 174.700 0.078 0.000 0.991 350 T CA -0.625 61.530 62.100 0.092 0.000 0.979 350 T CB 1.114 70.021 68.868 0.066 0.000 0.943 350 T HN 0.380 nan 8.240 nan 0.000 0.444 351 V N 4.131 124.057 119.914 0.020 0.000 2.572 351 V HA 0.263 4.383 4.120 0.000 0.000 0.291 351 V C 1.029 177.018 176.094 -0.176 0.000 1.039 351 V CA -0.027 62.185 62.300 -0.147 0.000 1.055 351 V CB 0.917 32.458 31.823 -0.470 0.000 0.969 351 V HN 0.982 nan 8.190 nan 0.000 0.482 352 K N 2.208 122.532 120.400 -0.126 0.000 2.447 352 K HA 0.261 4.581 4.320 0.000 0.000 0.205 352 K C -0.461 176.144 176.600 0.008 0.000 1.059 352 K CA -0.052 56.226 56.287 -0.016 0.000 1.065 352 K CB 0.666 33.178 32.500 0.020 0.000 0.885 352 K HN 0.668 nan 8.250 nan 0.000 0.545 353 D N -0.405 119.945 120.400 -0.083 0.000 2.312 353 D HA 0.114 4.754 4.640 0.000 0.000 0.229 353 D C -0.019 176.266 176.300 -0.024 0.000 1.337 353 D CA -0.448 53.568 54.000 0.027 0.000 0.964 353 D CB 0.067 40.882 40.800 0.025 0.000 1.456 353 D HN -0.183 nan 8.370 nan 0.000 0.547 354 F N 0.794 120.758 119.950 0.023 0.000 2.365 354 F HA -0.039 4.488 4.527 0.000 0.000 0.300 354 F C 2.420 178.217 175.800 -0.006 0.000 1.090 354 F CA 0.917 58.919 58.000 0.003 0.000 1.408 354 F CB -0.248 38.771 39.000 0.031 0.000 1.060 354 F HN 0.302 nan 8.300 nan 0.000 0.534 355 T N -0.929 113.727 114.554 0.169 0.000 2.915 355 T HA -0.070 4.280 4.350 0.000 0.000 0.269 355 T C 1.266 175.992 174.700 0.043 0.000 1.071 355 T CA 0.706 62.862 62.100 0.094 0.000 1.132 355 T CB -0.017 68.898 68.868 0.078 0.000 0.878 355 T HN -0.100 nan 8.240 nan 0.000 0.479 359 G N 0.982 109.775 108.800 -0.012 0.000 2.848 359 G HA2 0.071 4.031 3.960 0.000 0.000 0.208 359 G HA3 0.071 4.031 3.960 0.000 0.000 0.208 359 G C 0.505 175.391 174.900 -0.023 0.000 1.152 359 G CA 0.354 45.446 45.100 -0.013 0.000 0.789 359 G HN -0.001 nan 8.290 nan 0.000 0.531 360 K N 0.203 120.580 120.400 -0.037 0.000 2.126 360 K HA 0.405 4.725 4.320 0.000 0.000 0.257 360 K C 0.521 177.091 176.600 -0.050 0.000 1.007 360 K CA -0.207 56.054 56.287 -0.043 0.000 0.928 360 K CB 1.628 34.096 32.500 -0.052 0.000 1.013 360 K HN 0.046 nan 8.250 nan 0.000 0.473 361 K N 0.274 120.653 120.400 -0.035 0.000 2.504 361 K HA 0.083 4.403 4.320 0.000 0.000 0.203 361 K C -0.060 176.533 176.600 -0.012 0.000 1.350 361 K CA 0.095 56.363 56.287 -0.032 0.000 0.953 361 K CB 1.073 33.560 32.500 -0.022 0.000 1.243 361 K HN 0.547 nan 8.250 nan 0.000 0.534 362 E N 0.749 120.955 120.200 0.010 0.000 2.224 362 E HA 0.201 4.551 4.350 0.000 0.000 0.265 362 E C -1.746 174.918 176.600 0.107 0.000 0.878 362 E CA -0.605 55.826 56.400 0.052 0.000 0.759 362 E CB 1.207 30.921 29.700 0.022 0.000 1.164 362 E HN -0.089 nan 8.360 nan 0.000 0.414 363 F N 5.359 125.325 119.950 0.027 0.000 2.361 363 F HA 0.238 4.765 4.527 0.000 0.000 0.364 363 F C -0.828 175.059 175.800 0.144 0.000 1.120 363 F CA -0.447 57.594 58.000 0.068 0.000 1.102 363 F CB 0.596 39.669 39.000 0.123 0.000 1.183 363 F HN 0.494 nan 8.300 nan 0.000 0.476 364 H N 7.725 126.606 119.070 -0.315 0.000 2.638 364 H HA 0.402 4.958 4.556 0.000 0.000 0.303 364 H C -1.588 173.577 175.328 -0.271 0.000 1.034 364 H CA -1.123 54.821 56.048 -0.174 0.000 1.225 364 H CB 1.327 31.024 29.762 -0.108 0.000 1.394 364 H HN 0.669 nan 8.280 nan 0.000 0.477 365 L N 5.003 126.182 121.223 -0.073 0.000 2.289 365 L HA 0.307 4.647 4.340 0.000 0.000 0.285 365 L C -0.788 176.004 176.870 -0.131 0.000 1.049 365 L CA -0.169 54.588 54.840 -0.138 0.000 0.804 365 L CB 1.636 43.765 42.059 0.117 0.000 1.195 365 L HN 0.731 nan 8.230 nan 0.000 0.428 366 Q N 5.156 124.814 119.800 -0.237 0.000 2.330 366 Q HA 0.607 4.947 4.340 0.000 0.000 0.269 366 Q C -1.698 174.278 176.000 -0.041 0.000 1.022 366 Q CA -0.550 55.181 55.803 -0.121 0.000 0.796 366 Q CB 1.591 30.188 28.738 -0.236 0.000 1.271 366 Q HN 0.776 nan 8.270 nan 0.000 0.450 367 I N 3.361 123.956 120.570 0.041 0.000 2.418 367 I HA 0.394 4.564 4.170 0.000 0.000 0.287 367 I C -0.437 175.655 176.117 -0.042 0.000 1.008 367 I CA -0.806 60.512 61.300 0.030 0.000 1.104 367 I CB 1.896 39.963 38.000 0.111 0.000 1.264 367 I HN 0.398 nan 8.210 nan 0.000 0.438 368 K N 4.285 124.620 120.400 -0.107 0.000 2.234 368 K HA 0.538 4.858 4.320 0.000 0.000 0.282 368 K C -0.622 175.799 176.600 -0.297 0.000 1.039 368 K CA -0.071 56.086 56.287 -0.217 0.000 0.928 368 K CB 1.344 33.754 32.500 -0.150 0.000 1.039 368 K HN 0.655 nan 8.250 nan 0.000 0.470 369 S N 2.854 118.193 115.700 -0.603 0.000 2.595 369 S HA 0.395 4.865 4.470 0.000 0.000 0.281 369 S C -1.680 172.558 174.600 -0.602 0.000 1.117 369 S CA -0.708 57.130 58.200 -0.604 0.000 0.873 369 S CB 1.597 64.379 63.200 -0.697 0.000 1.108 369 S HN 0.675 nan 8.310 nan 0.000 0.477 370 Q N 1.528 121.200 119.800 -0.213 0.000 2.372 370 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 370 Q C -1.398 174.664 176.000 0.104 0.000 1.078 370 Q CA -0.894 54.904 55.803 -0.009 0.000 0.806 370 Q CB 2.328 31.056 28.738 -0.016 0.000 1.332 370 Q HN 0.549 nan 8.270 nan 0.000 0.435 371 V N 2.823 122.838 119.914 0.168 0.000 2.530 371 V HA 0.172 4.292 4.120 0.000 0.000 0.282 371 V C 0.354 176.484 176.094 0.060 0.000 1.048 371 V CA -0.358 62.012 62.300 0.117 0.000 0.997 371 V CB 0.829 32.704 31.823 0.086 0.000 0.987 371 V HN 0.646 nan 8.190 nan 0.000 0.477 372 K N 2.896 123.325 120.400 0.048 0.000 2.188 372 K HA 0.128 4.448 4.320 0.000 0.000 0.246 372 K C 1.013 177.627 176.600 0.023 0.000 1.026 372 K CA -0.167 56.139 56.287 0.031 0.000 0.871 372 K CB 0.694 33.211 32.500 0.029 0.000 1.042 372 K HN 0.656 nan 8.250 nan 0.000 0.509 373 E N -0.016 120.195 120.200 0.018 0.000 2.230 373 E HA -0.036 4.314 4.350 0.000 0.000 0.192 373 E C 0.908 177.516 176.600 0.014 0.000 0.987 373 E CA 0.333 56.742 56.400 0.015 0.000 0.841 373 E CB 0.202 29.910 29.700 0.013 0.000 0.783 373 E HN 0.713 nan 8.360 nan 0.000 0.481 374 G N 1.743 110.552 108.800 0.015 0.000 3.741 374 G HA2 0.274 4.234 3.960 0.000 0.000 0.263 374 G HA3 0.274 4.234 3.960 0.000 0.000 0.263 374 G C -0.177 174.732 174.900 0.015 0.000 1.175 374 G CA -0.186 44.923 45.100 0.015 0.000 1.642 374 G HN 0.039 nan 8.290 nan 0.000 0.644 375 V N -2.112 117.809 119.914 0.013 0.000 2.482 375 V HA 0.545 4.665 4.120 0.000 0.000 0.295 375 V C -2.653 173.444 176.094 0.006 0.000 1.026 375 V CA -3.056 59.250 62.300 0.011 0.000 0.856 375 V CB 1.904 33.734 31.823 0.011 0.000 1.001 375 V HN 0.026 nan 8.190 nan 0.000 0.424 376 P HA 0.085 nan 4.420 nan 0.000 0.261 376 P C 0.496 177.797 177.300 0.001 0.000 1.183 376 P CA 0.724 63.829 63.100 0.009 0.000 0.761 376 P CB 0.453 32.159 31.700 0.011 0.000 0.785 377 S N 3.043 118.744 115.700 0.002 0.000 2.554 377 S HA 0.224 4.694 4.470 0.000 0.000 0.290 377 S C 1.687 176.283 174.600 -0.006 0.000 1.309 377 S CA 1.131 59.325 58.200 -0.011 0.000 1.047 377 S CB -0.667 62.543 63.200 0.017 0.000 0.828 377 S HN 0.918 nan 8.310 nan 0.000 0.509 378 G N 2.467 111.252 108.800 -0.025 0.000 2.234 378 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 378 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 378 G C 0.260 175.153 174.900 -0.012 0.000 0.987 378 G CA 0.554 45.647 45.100 -0.012 0.000 0.625 378 G HN 1.884 nan 8.290 nan 0.000 0.532 379 S N 0.232 115.924 115.700 -0.012 0.000 2.560 379 S HA 0.443 4.913 4.470 0.000 0.000 0.284 379 S C 0.010 174.605 174.600 -0.010 0.000 1.327 379 S CA 0.245 58.441 58.200 -0.006 0.000 1.055 379 S CB 1.365 64.565 63.200 -0.001 0.000 0.868 379 S HN 0.458 nan 8.310 nan 0.000 0.506 380 E N 1.977 122.176 120.200 -0.002 0.000 2.014 380 E HA 0.301 4.651 4.350 0.000 0.000 0.275 380 E C -0.687 175.919 176.600 0.010 0.000 0.997 380 E CA -0.193 56.206 56.400 -0.001 0.000 0.804 380 E CB 0.605 30.306 29.700 0.001 0.000 1.090 380 E HN 0.611 nan 8.360 nan 0.000 0.401 381 I N 4.670 125.249 120.570 0.016 0.000 2.291 381 I HA 0.110 4.280 4.170 0.000 0.000 0.292 381 I C -0.436 175.718 176.117 0.061 0.000 1.064 381 I CA -0.619 60.707 61.300 0.043 0.000 1.269 381 I CB 0.106 38.144 38.000 0.063 0.000 1.418 381 I HN 0.243 nan 8.210 nan 0.000 0.485 382 L N 6.364 127.615 121.223 0.046 0.000 2.357 382 L HA 0.362 4.702 4.340 0.000 0.000 0.273 382 L C 0.010 176.892 176.870 0.021 0.000 1.080 382 L CA 0.073 54.935 54.840 0.036 0.000 0.803 382 L CB 0.909 42.977 42.059 0.015 0.000 1.174 382 L HN 0.528 nan 8.230 nan 0.000 0.443 383 N N 0.006 118.692 118.700 -0.023 0.000 2.258 383 N HA 0.642 5.382 4.740 0.000 0.000 0.299 383 N C -1.207 174.212 175.510 -0.152 0.000 1.047 383 N CA -0.327 52.621 53.050 -0.170 0.000 0.814 383 N CB 1.704 39.851 38.487 -0.567 0.000 1.413 383 N HN 0.601 nan 8.380 nan 0.000 0.478 384 T N 1.035 115.505 114.554 -0.140 0.000 2.896 384 T HA 0.865 5.215 4.350 0.000 0.000 0.297 384 T C -1.542 173.101 174.700 -0.094 0.000 1.108 384 T CA -0.414 61.630 62.100 -0.092 0.000 1.004 384 T CB 1.003 69.841 68.868 -0.050 0.000 1.159 384 T HN 0.614 nan 8.240 nan 0.000 0.499 385 A N 2.567 125.351 122.820 -0.059 0.000 2.430 385 A HA 0.912 5.232 4.320 0.000 0.000 0.300 385 A C -1.284 176.285 177.584 -0.025 0.000 1.124 385 A CA -0.814 51.203 52.037 -0.033 0.000 0.766 385 A CB 1.440 20.433 19.000 -0.013 0.000 1.328 385 A HN 0.772 nan 8.150 nan 0.000 0.424 386 K N 0.249 120.641 120.400 -0.013 0.000 2.427 386 K HA 0.559 4.879 4.320 0.000 0.000 0.252 386 K C -1.607 174.929 176.600 -0.108 0.000 0.931 386 K CA -0.509 55.729 56.287 -0.081 0.000 0.793 386 K CB 2.627 35.092 32.500 -0.058 0.000 1.211 386 K HN 0.547 nan 8.250 nan 0.000 0.426 387 I N 2.066 122.512 120.570 -0.207 0.000 2.339 387 I HA 0.260 4.430 4.170 0.000 0.000 0.290 387 I C -1.303 174.634 176.117 -0.300 0.000 0.994 387 I CA -0.118 61.072 61.300 -0.183 0.000 1.191 387 I CB 0.592 38.530 38.000 -0.104 0.000 1.343 387 I HN 0.552 nan 8.210 nan 0.000 0.458 388 H N 7.660 126.675 119.070 -0.092 0.000 2.489 388 H HA 0.735 5.291 4.556 0.000 0.000 0.343 388 H C -1.107 174.206 175.328 -0.025 0.000 1.086 388 H CA -0.224 55.751 56.048 -0.121 0.000 1.198 388 H CB 1.290 30.987 29.762 -0.108 0.000 1.490 388 H HN 0.512 nan 8.280 nan 0.000 0.504 389 F N -0.816 119.145 119.950 0.020 0.000 2.713 389 F HA 0.668 5.195 4.527 0.000 0.000 0.311 389 F C -1.110 174.754 175.800 0.106 0.000 1.141 389 F CA -1.096 56.966 58.000 0.103 0.000 0.939 389 F CB 1.505 40.608 39.000 0.172 0.000 1.325 389 F HN 0.483 nan 8.300 nan 0.000 0.453 390 T N 0.095 114.834 114.554 0.308 0.000 2.991 390 T HA 0.490 4.841 4.350 0.000 0.000 0.303 390 T C -0.854 173.802 174.700 -0.073 0.000 1.015 390 T CA -0.771 61.374 62.100 0.075 0.000 1.007 390 T CB 1.248 70.119 68.868 0.004 0.000 1.034 390 T HN 1.073 nan 8.240 nan 0.000 0.446 391 N N 3.130 121.660 118.700 -0.284 0.000 2.332 391 N HA 0.189 4.929 4.740 0.000 0.000 0.285 391 N C 1.209 176.518 175.510 -0.335 0.000 1.292 391 N CA -0.369 52.279 53.050 -0.672 0.000 0.947 391 N CB 0.288 38.406 38.487 -0.616 0.000 1.084 391 N HN 0.856 nan 8.380 nan 0.000 0.529 392 K N -1.702 118.533 120.400 -0.274 0.000 2.365 392 K HA 0.068 4.388 4.320 0.000 0.000 0.199 392 K C 0.133 176.670 176.600 -0.105 0.000 1.045 392 K CA 0.885 57.082 56.287 -0.150 0.000 0.962 392 K CB -0.311 32.131 32.500 -0.096 0.000 0.759 392 K HN 0.328 nan 8.250 nan 0.000 0.469 393 N N 1.684 120.322 118.700 -0.103 0.000 2.313 393 N HA -0.030 4.710 4.740 0.000 0.000 0.207 393 N C -0.653 174.819 175.510 -0.064 0.000 1.141 393 N CA 0.375 53.384 53.050 -0.068 0.000 0.830 393 N CB 0.285 38.740 38.487 -0.054 0.000 1.008 393 N HN 0.175 nan 8.380 nan 0.000 0.481 394 D N -0.519 119.835 120.400 -0.076 0.000 3.079 394 D HA -0.137 4.503 4.640 0.000 0.000 0.214 394 D C -0.505 175.759 176.300 -0.060 0.000 1.145 394 D CA 0.503 54.466 54.000 -0.062 0.000 0.958 394 D CB -1.370 39.402 40.800 -0.047 0.000 1.117 394 D HN 0.066 nan 8.370 nan 0.000 0.416 395 V N 1.788 121.661 119.914 -0.068 0.000 2.427 395 V HA 0.177 4.297 4.120 0.000 0.000 0.268 395 V C 1.313 177.362 176.094 -0.075 0.000 1.046 395 V CA -0.200 62.063 62.300 -0.060 0.000 0.970 395 V CB 0.941 32.737 31.823 -0.045 0.000 1.001 395 V HN 0.036 nan 8.190 nan 0.000 0.476 396 I N 3.897 124.409 120.570 -0.097 0.000 2.764 396 I HA 0.703 4.873 4.170 0.000 0.000 0.294 396 I C 0.846 176.792 176.117 -0.285 0.000 1.045 396 I CA 0.110 61.308 61.300 -0.170 0.000 1.340 396 I CB 1.428 39.348 38.000 -0.133 0.000 1.436 396 I HN 0.725 nan 8.210 nan 0.000 0.567 397 G N 3.155 111.579 108.800 -0.626 0.000 2.732 397 G HA2 0.576 4.536 3.960 0.000 0.000 0.296 397 G HA3 0.576 4.536 3.960 0.000 0.000 0.296 397 G C -1.808 172.366 174.900 -1.211 0.000 1.448 397 G CA -0.525 44.057 45.100 -0.863 0.000 0.911 397 G HN 0.732 nan 8.290 nan 0.000 0.528 398 E N -0.017 119.815 120.200 -0.614 0.000 2.392 398 E HA 0.746 5.096 4.350 0.000 0.000 0.279 398 E C -1.472 175.008 176.600 -0.200 0.000 0.964 398 E CA -1.105 55.021 56.400 -0.457 0.000 0.777 398 E CB 2.530 31.966 29.700 -0.440 0.000 1.249 398 E HN 0.353 nan 8.360 nan 0.000 0.449 399 K N 1.049 121.355 120.400 -0.155 0.000 2.502 399 K HA 0.332 4.652 4.320 0.000 0.000 0.257 399 K C -1.496 175.042 176.600 -0.102 0.000 0.938 399 K CA -0.849 55.395 56.287 -0.072 0.000 0.819 399 K CB 2.621 35.135 32.500 0.024 0.000 1.333 399 K HN 0.598 nan 8.250 nan 0.000 0.434 400 E N 1.523 121.683 120.200 -0.067 0.000 2.199 400 E HA 0.261 4.611 4.350 0.000 0.000 0.269 400 E C -0.575 176.007 176.600 -0.030 0.000 0.899 400 E CA -0.538 55.828 56.400 -0.055 0.000 0.772 400 E CB 1.521 31.191 29.700 -0.050 0.000 1.155 400 E HN 0.652 nan 8.360 nan 0.000 0.408 401 S N 3.498 119.183 115.700 -0.024 0.000 2.626 401 S HA 0.252 4.722 4.470 0.000 0.000 0.257 401 S C 0.178 174.771 174.600 -0.011 0.000 1.288 401 S CA -0.604 57.589 58.200 -0.011 0.000 0.980 401 S CB 0.677 63.875 63.200 -0.004 0.000 0.975 401 S HN 0.471 nan 8.310 nan 0.000 0.577 402 K N 1.455 121.853 120.400 -0.003 0.000 2.218 402 K HA 0.353 4.673 4.320 0.000 0.000 0.276 402 K C -2.599 174.000 176.600 -0.002 0.000 1.022 402 K CA -1.733 54.554 56.287 -0.001 0.000 0.946 402 K CB 0.247 32.750 32.500 0.005 0.000 1.000 402 K HN 0.438 nan 8.250 nan 0.000 0.468 403 P HA -0.000 nan 4.420 nan 0.000 0.276 403 P C -0.904 176.403 177.300 0.012 0.000 1.230 403 P CA -0.453 62.644 63.100 -0.005 0.000 0.776 403 P CB 0.754 32.452 31.700 -0.004 0.000 0.888 404 V N 1.777 121.706 119.914 0.025 0.000 2.715 404 V HA 0.677 4.798 4.120 0.000 0.000 0.310 404 V C -0.541 175.599 176.094 0.077 0.000 1.054 404 V CA -1.041 61.295 62.300 0.060 0.000 0.928 404 V CB 2.146 34.034 31.823 0.109 0.000 1.007 404 V HN 0.330 nan 8.190 nan 0.000 0.437 405 V N 4.483 124.429 119.914 0.053 0.000 2.513 405 V HA 0.754 4.874 4.120 0.000 0.000 0.299 405 V C -0.462 175.626 176.094 -0.009 0.000 1.035 405 V CA -0.320 61.999 62.300 0.033 0.000 0.889 405 V CB 1.911 33.739 31.823 0.009 0.000 0.988 405 V HN 1.124 nan 8.190 nan 0.000 0.440 406 V N 8.037 127.932 119.914 -0.032 0.000 2.513 406 V HA 0.641 4.761 4.120 0.000 0.000 0.299 406 V C -0.523 175.501 176.094 -0.116 0.000 1.035 406 V CA -0.442 61.755 62.300 -0.170 0.000 0.889 406 V CB 1.728 33.334 31.823 -0.362 0.000 0.988 406 V HN 0.802 nan 8.190 nan 0.000 0.440 407 I N 8.159 128.645 120.570 -0.140 0.000 2.447 407 I HA 0.434 4.604 4.170 0.000 0.000 0.287 407 I C -2.539 173.498 176.117 -0.133 0.000 1.023 407 I CA -2.151 59.087 61.300 -0.103 0.000 1.083 407 I CB 2.450 40.401 38.000 -0.081 0.000 1.245 407 I HN 0.477 nan 8.210 nan 0.000 0.434 408 P HA 0.095 nan 4.420 nan 0.000 0.271 408 P C -0.507 176.674 177.300 -0.199 0.000 1.220 408 P CA -0.147 62.878 63.100 -0.124 0.000 0.768 408 P CB 0.460 32.120 31.700 -0.066 0.000 0.848 409 T N -0.061 114.295 114.554 -0.330 0.000 2.821 409 T HA 0.627 4.977 4.350 0.000 0.000 0.307 409 T C -0.085 174.316 174.700 -0.498 0.000 1.034 409 T CA -0.555 61.129 62.100 -0.693 0.000 0.953 409 T CB 0.057 68.093 68.868 -1.388 0.000 0.968 409 T HN 0.428 nan 8.240 nan 0.000 0.462 410 T N 0.391 114.846 114.554 -0.164 0.000 2.864 410 T HA 0.940 5.290 4.350 0.000 0.000 0.289 410 T C 0.086 174.942 174.700 0.261 0.000 1.082 410 T CA -0.599 61.557 62.100 0.093 0.000 1.009 410 T CB 1.897 70.794 68.868 0.048 0.000 1.234 410 T HN 0.993 nan 8.240 nan 0.000 0.526 411 G N -0.483 108.449 108.800 0.220 0.000 2.749 411 G HA2 0.695 4.655 3.960 0.000 0.000 0.300 411 G HA3 0.695 4.655 3.960 0.000 0.000 0.300 411 G C -1.791 173.165 174.900 0.094 0.000 1.352 411 G CA -1.029 44.172 45.100 0.169 0.000 0.789 411 G HN 0.894 nan 8.290 nan 0.000 0.509 412 I N 0.161 120.771 120.570 0.066 0.000 2.569 412 I HA 0.487 4.657 4.170 0.000 0.000 0.296 412 I C -0.774 175.364 176.117 0.036 0.000 1.028 412 I CA -0.762 60.569 61.300 0.051 0.000 1.082 412 I CB 2.412 40.431 38.000 0.031 0.000 1.264 412 I HN 0.166 nan 8.210 nan 0.000 0.429 413 I N 5.008 125.611 120.570 0.054 0.000 2.411 413 I HA 0.275 4.445 4.170 0.000 0.000 0.284 413 I C -0.376 175.688 176.117 -0.090 0.000 1.012 413 I CA -0.362 60.953 61.300 0.024 0.000 1.119 413 I CB 1.647 39.735 38.000 0.146 0.000 1.261 413 I HN 0.583 nan 8.210 nan 0.000 0.448 414 E N 8.079 128.202 120.200 -0.127 0.000 2.102 414 E HA 0.404 4.755 4.350 0.000 0.000 0.263 414 E C -1.622 174.834 176.600 -0.239 0.000 0.894 414 E CA -0.583 55.703 56.400 -0.190 0.000 0.746 414 E CB 1.587 31.211 29.700 -0.127 0.000 1.129 414 E HN 0.555 nan 8.360 nan 0.000 0.416 415 L N 4.008 125.015 121.223 -0.360 0.000 2.295 415 L HA 0.474 4.814 4.340 0.000 0.000 0.285 415 L C -0.900 175.771 176.870 -0.332 0.000 1.035 415 L CA -0.245 54.355 54.840 -0.401 0.000 0.806 415 L CB 1.728 43.408 42.059 -0.632 0.000 1.214 415 L HN 0.487 nan 8.230 nan 0.000 0.426 416 T N 3.453 117.847 114.554 -0.267 0.000 2.864 416 T HA 0.293 4.643 4.350 0.000 0.000 0.299 416 T C -0.741 173.853 174.700 -0.177 0.000 1.011 416 T CA -0.561 61.422 62.100 -0.195 0.000 0.975 416 T CB 1.244 70.027 68.868 -0.142 0.000 0.962 416 T HN 0.257 nan 8.240 nan 0.000 0.448 417 K N 4.553 124.863 120.400 -0.150 0.000 2.234 417 K HA 0.660 4.980 4.320 0.000 0.000 0.277 417 K C -0.517 176.019 176.600 -0.107 0.000 1.038 417 K CA -0.980 55.244 56.287 -0.104 0.000 0.888 417 K CB 0.068 32.558 32.500 -0.017 0.000 1.091 417 K HN 0.721 nan 8.250 nan 0.000 0.467 418 I N -1.030 119.466 120.570 -0.124 0.000 3.042 418 I HA 0.569 4.739 4.170 0.000 0.000 0.310 418 I C -0.800 175.202 176.117 -0.192 0.000 1.117 418 I CA -1.264 59.957 61.300 -0.133 0.000 1.003 418 I CB 2.074 40.016 38.000 -0.096 0.000 1.228 418 I HN 0.452 nan 8.210 nan 0.000 0.443 419 D N 2.056 122.345 120.400 -0.186 0.000 2.351 419 D HA 0.166 4.806 4.640 0.000 0.000 0.251 419 D C 1.033 177.276 176.300 -0.095 0.000 1.137 419 D CA 0.201 54.084 54.000 -0.195 0.000 0.879 419 D CB 1.801 42.541 40.800 -0.100 0.000 1.181 419 D HN 0.635 nan 8.370 nan 0.000 0.448 420 S N 2.887 118.546 115.700 -0.068 0.000 2.382 420 S HA -0.186 4.284 4.470 0.000 0.000 0.228 420 S C 1.879 176.470 174.600 -0.015 0.000 1.027 420 S CA 1.436 59.617 58.200 -0.031 0.000 0.991 420 S CB -0.384 62.812 63.200 -0.007 0.000 0.823 420 S HN 0.609 nan 8.310 nan 0.000 0.469 421 A N 2.725 125.544 122.820 -0.002 0.000 1.835 421 A HA -0.142 4.178 4.320 0.000 0.000 0.215 421 A C 1.777 179.358 177.584 -0.005 0.000 1.199 421 A CA 2.008 54.046 52.037 0.001 0.000 0.615 421 A CB -0.945 18.060 19.000 0.007 0.000 0.838 421 A HN 0.794 nan 8.150 nan 0.000 0.444 422 N N -1.991 116.705 118.700 -0.007 0.000 2.299 422 N HA -0.001 4.739 4.740 0.000 0.000 0.187 422 N C -0.000 175.499 175.510 -0.017 0.000 1.099 422 N CA 0.767 53.812 53.050 -0.008 0.000 0.867 422 N CB 0.218 38.705 38.487 -0.000 0.000 0.974 422 N HN 0.308 nan 8.380 nan 0.000 0.477 423 K N -0.942 119.441 120.400 -0.028 0.000 3.281 423 K HA -0.157 4.163 4.320 0.000 0.000 0.295 423 K C -0.995 175.580 176.600 -0.041 0.000 1.233 423 K CA 0.462 56.726 56.287 -0.039 0.000 0.866 423 K CB -2.691 29.790 32.500 -0.032 0.000 1.265 423 K HN 0.405 nan 8.250 nan 0.000 0.482 424 N N 1.863 120.540 118.700 -0.038 0.000 2.529 424 N HA 0.161 4.901 4.740 0.000 0.000 0.278 424 N C 0.592 176.073 175.510 -0.049 0.000 1.146 424 N CA -0.226 52.804 53.050 -0.033 0.000 0.980 424 N CB 0.772 39.250 38.487 -0.015 0.000 1.124 424 N HN 0.109 nan 8.380 nan 0.000 0.458 428 G N 0.410 109.240 108.800 0.049 0.000 2.179 428 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 428 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 428 G C 0.012 174.951 174.900 0.064 0.000 0.990 428 G CA 0.046 45.180 45.100 0.057 0.000 0.646 428 G HN 0.980 nan 8.290 nan 0.000 0.517 429 A N 0.580 123.449 122.820 0.083 0.000 2.409 429 A HA 0.601 4.921 4.320 0.000 0.000 0.267 429 A C 0.337 177.996 177.584 0.125 0.000 1.127 429 A CA 0.232 52.326 52.037 0.095 0.000 0.795 429 A CB 0.217 19.344 19.000 0.212 0.000 1.061 429 A HN 0.457 nan 8.150 nan 0.000 0.502 430 E N 1.353 121.538 120.200 -0.026 0.000 2.175 430 E HA 0.562 4.912 4.350 0.000 0.000 0.278 430 E C -1.479 175.037 176.600 -0.140 0.000 0.969 430 E CA 0.025 56.439 56.400 0.024 0.000 0.796 430 E CB 1.371 31.079 29.700 0.013 0.000 1.104 430 E HN 0.586 nan 8.360 nan 0.000 0.395 431 F N 1.063 121.121 119.950 0.181 0.000 2.588 431 F HA 0.514 5.041 4.527 0.000 0.000 0.314 431 F C -0.299 175.744 175.800 0.404 0.000 1.069 431 F CA -1.007 57.160 58.000 0.278 0.000 0.931 431 F CB 1.862 41.020 39.000 0.262 0.000 1.260 431 F HN 0.199 nan 8.300 nan 0.000 0.465 432 V N 3.254 123.485 119.914 0.529 0.000 3.040 432 V HA 0.613 4.733 4.120 0.000 0.000 0.312 432 V C -1.660 174.550 176.094 0.192 0.000 1.115 432 V CA -0.855 61.605 62.300 0.267 0.000 0.998 432 V CB 2.453 34.359 31.823 0.138 0.000 1.042 432 V HN 0.664 nan 8.190 nan 0.000 0.433 433 L N 4.848 125.982 121.223 -0.149 0.000 2.313 433 L HA 0.638 4.978 4.340 0.000 0.000 0.283 433 L C -0.375 176.512 176.870 0.027 0.000 1.013 433 L CA -0.492 54.263 54.840 -0.142 0.000 0.816 433 L CB 1.367 43.071 42.059 -0.592 0.000 1.236 433 L HN 0.700 nan 8.230 nan 0.000 0.419 434 K N 1.901 122.430 120.400 0.215 0.000 2.350 434 K HA 0.411 4.731 4.320 0.000 0.000 0.241 434 K C -1.237 175.526 176.600 0.273 0.000 0.994 434 K CA -0.918 55.499 56.287 0.216 0.000 0.839 434 K CB 2.013 34.669 32.500 0.261 0.000 1.244 434 K HN 0.588 nan 8.250 nan 0.000 0.443 435 D N -0.573 119.928 120.400 0.169 0.000 2.539 435 D HA -0.007 4.633 4.640 0.000 0.000 0.276 435 D C 0.240 176.573 176.300 0.055 0.000 1.206 435 D CA -0.465 53.582 54.000 0.078 0.000 1.081 435 D CB -0.028 40.783 40.800 0.018 0.000 1.142 435 D HN 0.455 nan 8.370 nan 0.000 0.595 436 N N -0.786 117.901 118.700 -0.020 0.000 2.482 436 N HA 0.043 4.783 4.740 0.000 0.000 0.220 436 N C -0.368 175.154 175.510 0.020 0.000 1.255 436 N CA -0.127 52.921 53.050 -0.003 0.000 0.850 436 N CB -0.423 38.036 38.487 -0.046 0.000 1.127 436 N HN 0.265 nan 8.380 nan 0.000 0.475 437 N N -1.252 117.471 118.700 0.038 0.000 1.899 437 N HA 0.151 4.891 4.740 0.000 0.000 0.223 437 N C 0.192 175.720 175.510 0.031 0.000 1.411 437 N CA 0.581 53.649 53.050 0.031 0.000 0.737 437 N CB 0.793 39.286 38.487 0.010 0.000 1.100 437 N HN 0.316 nan 8.380 nan 0.000 0.527 438 G N 1.278 110.106 108.800 0.046 0.000 2.215 438 G HA2 -0.210 3.750 3.960 0.000 0.000 0.198 438 G HA3 -0.210 3.750 3.960 0.000 0.000 0.198 438 G C -0.514 174.360 174.900 -0.044 0.000 1.047 438 G CA -0.310 44.782 45.100 -0.013 0.000 0.747 438 G HN 0.161 nan 8.290 nan 0.000 0.495 439 K N 0.200 120.596 120.400 -0.006 0.000 2.323 439 K HA 0.559 4.879 4.320 0.000 0.000 0.259 439 K C 0.661 177.262 176.600 0.001 0.000 0.947 439 K CA -0.973 55.306 56.287 -0.013 0.000 0.819 439 K CB 1.885 34.384 32.500 -0.002 0.000 1.109 439 K HN 0.247 nan 8.250 nan 0.000 0.429 440 I N 3.362 123.917 120.570 -0.025 0.000 2.598 440 I HA -0.042 4.129 4.170 0.000 0.000 0.284 440 I C 0.489 176.594 176.117 -0.020 0.000 1.140 440 I CA -0.366 60.917 61.300 -0.028 0.000 1.420 440 I CB 0.419 38.388 38.000 -0.051 0.000 1.387 440 I HN 0.236 nan 8.210 nan 0.000 0.553 441 V N 7.752 127.654 119.914 -0.020 0.000 2.763 441 V HA 0.041 4.161 4.120 0.000 0.000 0.306 441 V C 0.340 176.390 176.094 -0.073 0.000 1.059 441 V CA -0.115 62.174 62.300 -0.017 0.000 1.138 441 V CB 1.254 33.059 31.823 -0.029 0.000 0.940 441 V HN 0.422 nan 8.190 nan 0.000 0.489 442 V N 5.081 124.971 119.914 -0.041 0.000 2.531 442 V HA 0.455 4.575 4.120 0.000 0.000 0.301 442 V C -0.390 175.680 176.094 -0.039 0.000 1.034 442 V CA -0.499 61.772 62.300 -0.048 0.000 0.865 442 V CB 2.006 33.812 31.823 -0.027 0.000 0.995 442 V HN 0.586 nan 8.190 nan 0.000 0.424 443 V N 3.926 123.808 119.914 -0.053 0.000 2.407 443 V HA 0.709 4.829 4.120 0.000 0.000 0.291 443 V C 0.548 176.631 176.094 -0.018 0.000 1.018 443 V CA 0.004 62.284 62.300 -0.034 0.000 0.842 443 V CB 1.252 33.045 31.823 -0.049 0.000 0.996 443 V HN 1.375 nan 8.190 nan 0.000 0.426 444 A N 4.146 126.962 122.820 -0.006 0.000 2.800 444 A HA 0.070 4.390 4.320 0.000 0.000 0.292 444 A C 1.644 179.226 177.584 -0.002 0.000 1.474 444 A CA 1.191 53.228 52.037 -0.000 0.000 0.744 444 A CB -1.581 17.422 19.000 0.005 0.000 1.044 444 A HN 2.640 nan 8.150 nan 0.000 0.489 445 G N -1.661 107.136 108.800 -0.005 0.000 2.166 445 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 445 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 445 G C 0.033 174.928 174.900 -0.008 0.000 0.986 445 G CA 1.314 46.410 45.100 -0.006 0.000 0.683 445 G HN 1.333 nan 8.290 nan 0.000 0.527 446 K N 0.255 120.646 120.400 -0.014 0.000 2.376 446 K HA 0.419 4.739 4.320 0.000 0.000 0.257 446 K C -0.097 176.480 176.600 -0.038 0.000 0.939 446 K CA -0.766 55.511 56.287 -0.016 0.000 0.809 446 K CB 2.109 34.606 32.500 -0.005 0.000 1.121 446 K HN 0.282 nan 8.250 nan 0.000 0.425 447 E N 1.474 121.651 120.200 -0.038 0.000 2.413 447 E HA 0.011 4.361 4.350 0.000 0.000 0.263 447 E C -0.580 175.957 176.600 -0.106 0.000 1.015 447 E CA -0.170 56.192 56.400 -0.064 0.000 0.916 447 E CB 0.740 30.415 29.700 -0.042 0.000 0.947 447 E HN 0.195 nan 8.360 nan 0.000 0.440 448 V N 5.326 125.116 119.914 -0.207 0.000 2.222 448 V HA 0.124 4.244 4.120 0.000 0.000 0.253 448 V C 0.277 176.101 176.094 -0.449 0.000 1.210 448 V CA -0.165 61.877 62.300 -0.431 0.000 1.079 448 V CB -0.396 31.034 31.823 -0.655 0.000 1.265 448 V HN 0.709 nan 8.190 nan 0.000 0.494 449 T N 0.703 115.201 114.554 -0.094 0.000 2.926 449 T HA 0.924 5.274 4.350 0.000 0.000 0.289 449 T C -0.010 175.032 174.700 0.570 0.000 1.054 449 T CA -0.438 61.784 62.100 0.204 0.000 1.015 449 T CB 2.494 71.448 68.868 0.144 0.000 1.167 449 T HN 0.681 nan 8.240 nan 0.000 0.526 450 G N -0.627 108.547 108.800 0.623 0.000 2.692 450 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 450 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 450 G C -1.862 173.188 174.900 0.250 0.000 1.423 450 G CA -0.855 44.501 45.100 0.426 0.000 0.843 450 G HN 0.953 nan 8.290 nan 0.000 0.486 451 V N 0.602 120.597 119.914 0.136 0.000 2.524 451 V HA 0.364 4.484 4.120 0.000 0.000 0.297 451 V C 0.389 176.515 176.094 0.054 0.000 1.035 451 V CA -0.955 61.410 62.300 0.107 0.000 0.867 451 V CB 1.324 33.197 31.823 0.085 0.000 1.004 451 V HN 0.845 nan 8.190 nan 0.000 0.426 452 S N 4.330 120.069 115.700 0.066 0.000 2.810 452 S HA -0.017 4.453 4.470 0.000 0.000 0.329 452 S C 0.344 174.945 174.600 0.003 0.000 1.231 452 S CA 0.352 58.561 58.200 0.015 0.000 1.042 452 S CB -0.051 63.173 63.200 0.040 0.000 0.756 452 S HN 0.990 nan 8.310 nan 0.000 0.504 453 D N 2.405 122.791 120.400 -0.024 0.000 2.469 453 D HA 0.132 4.772 4.640 0.000 0.000 0.278 453 D C 1.033 177.326 176.300 -0.013 0.000 1.231 453 D CA -0.614 53.377 54.000 -0.015 0.000 1.075 453 D CB 0.011 40.795 40.800 -0.027 0.000 1.121 453 D HN 0.519 nan 8.370 nan 0.000 0.571 454 E N -1.068 119.126 120.200 -0.010 0.000 2.219 454 E HA -0.188 4.162 4.350 0.000 0.000 0.198 454 E C 0.393 176.984 176.600 -0.014 0.000 0.998 454 E CA 1.162 57.558 56.400 -0.007 0.000 0.818 454 E CB -0.325 29.372 29.700 -0.005 0.000 0.741 454 E HN 0.329 nan 8.360 nan 0.000 0.477 455 N N -0.729 117.956 118.700 -0.026 0.000 2.275 455 N HA 0.144 4.884 4.740 0.000 0.000 0.236 455 N C 0.063 175.544 175.510 -0.048 0.000 1.154 455 N CA 0.553 53.582 53.050 -0.035 0.000 0.866 455 N CB 1.435 39.899 38.487 -0.038 0.000 1.093 455 N HN 0.187 nan 8.380 nan 0.000 0.515 456 G N -0.003 108.770 108.800 -0.045 0.000 2.273 456 G HA2 -0.242 3.718 3.960 0.000 0.000 0.280 456 G HA3 -0.242 3.718 3.960 0.000 0.000 0.280 456 G C -0.404 174.440 174.900 -0.093 0.000 1.047 456 G CA 0.348 45.413 45.100 -0.058 0.000 0.869 456 G HN 0.208 nan 8.290 nan 0.000 0.502 457 V N 0.849 120.702 119.914 -0.100 0.000 2.487 457 V HA 0.650 4.770 4.120 0.000 0.000 0.298 457 V C 0.447 176.431 176.094 -0.183 0.000 1.028 457 V CA -0.822 61.391 62.300 -0.146 0.000 0.860 457 V CB 1.911 33.661 31.823 -0.120 0.000 0.991 457 V HN 0.311 nan 8.190 nan 0.000 0.427 458 I N 4.476 124.869 120.570 -0.295 0.000 2.441 458 I HA 0.551 4.721 4.170 0.000 0.000 0.295 458 I C -0.289 175.527 176.117 -0.502 0.000 0.994 458 I CA -0.679 60.369 61.300 -0.421 0.000 1.144 458 I CB 1.952 39.580 38.000 -0.621 0.000 1.314 458 I HN 0.500 nan 8.210 nan 0.000 0.445 459 K N 6.246 126.386 120.400 -0.432 0.000 2.463 459 K HA 0.372 4.692 4.320 0.000 0.000 0.255 459 K C -1.967 174.516 176.600 -0.194 0.000 0.942 459 K CA -0.565 55.543 56.287 -0.297 0.000 0.814 459 K CB 1.416 33.836 32.500 -0.134 0.000 1.122 459 K HN 0.422 nan 8.250 nan 0.000 0.425 460 W N 2.618 123.890 121.300 -0.047 0.000 2.361 460 W HA 0.383 5.043 4.660 0.000 0.000 0.314 460 W C -0.353 176.138 176.519 -0.047 0.000 1.041 460 W CA -0.849 56.467 57.345 -0.048 0.000 1.241 460 W CB 1.632 31.050 29.460 -0.069 0.000 1.279 460 W HN 0.452 nan 8.180 nan 0.000 0.436 461 S N 2.433 118.244 115.700 0.185 0.000 2.718 461 S HA 0.318 4.788 4.470 0.000 0.000 0.300 461 S C 0.300 174.944 174.600 0.073 0.000 1.117 461 S CA -0.536 57.725 58.200 0.100 0.000 1.002 461 S CB 1.137 64.379 63.200 0.071 0.000 1.092 461 S HN 0.514 nan 8.310 nan 0.000 0.542 462 N N 0.471 119.206 118.700 0.058 0.000 2.747 462 N HA -0.129 4.612 4.740 0.000 0.000 0.249 462 N C -0.972 174.557 175.510 0.032 0.000 1.107 462 N CA 0.455 53.531 53.050 0.043 0.000 0.707 462 N CB -1.293 37.213 38.487 0.031 0.000 1.054 462 N HN 0.399 nan 8.380 nan 0.000 0.555 463 I N 0.780 121.370 120.570 0.034 0.000 2.337 463 I HA 0.230 4.400 4.170 0.000 0.000 0.291 463 I C -1.746 174.439 176.117 0.112 0.000 1.046 463 I CA -2.070 59.222 61.300 -0.013 0.000 1.324 463 I CB 0.123 38.042 38.000 -0.135 0.000 1.409 463 I HN -0.223 nan 8.210 nan 0.000 0.494 464 P HA -0.040 nan 4.420 nan 0.000 0.266 464 P C -0.418 177.136 177.300 0.423 0.000 1.193 464 P CA 0.105 63.341 63.100 0.227 0.000 0.770 464 P CB 0.175 31.993 31.700 0.197 0.000 0.836 465 Y N 1.723 122.107 120.300 0.139 0.000 2.805 465 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 465 Y C 1.664 177.642 175.900 0.129 0.000 1.252 465 Y CA 1.140 59.320 58.100 0.133 0.000 1.515 465 Y CB -0.731 37.767 38.460 0.064 0.000 1.305 465 Y HN 0.691 nan 8.280 nan 0.000 0.600 466 G N 2.262 111.190 108.800 0.214 0.000 2.368 466 G HA2 0.180 4.140 3.960 0.000 0.000 0.302 466 G HA3 0.180 4.140 3.960 0.000 0.000 0.302 466 G C -2.087 172.701 174.900 -0.186 0.000 1.329 466 G CA -1.246 43.820 45.100 -0.056 0.000 0.935 466 G HN 0.417 nan 8.290 nan 0.000 0.590 467 D N 0.101 120.302 120.400 -0.333 0.000 2.232 467 D HA 0.640 5.280 4.640 0.000 0.000 0.242 467 D C -0.565 175.488 176.300 -0.413 0.000 1.093 467 D CA 0.288 54.153 54.000 -0.226 0.000 0.845 467 D CB 1.106 41.835 40.800 -0.118 0.000 1.124 467 D HN 0.371 nan 8.370 nan 0.000 0.467 468 Y N 0.398 120.717 120.300 0.032 0.000 2.659 468 Y HA 0.512 5.062 4.550 0.000 0.000 0.333 468 Y C -0.124 175.805 175.900 0.047 0.000 1.064 468 Y CA -1.021 57.107 58.100 0.047 0.000 1.141 468 Y CB 1.642 40.134 38.460 0.052 0.000 1.316 468 Y HN 0.163 nan 8.280 nan 0.000 0.509 469 Q N 1.538 121.500 119.800 0.269 0.000 2.350 469 Q HA 0.483 4.824 4.340 0.000 0.000 0.255 469 Q C -1.739 174.346 176.000 0.142 0.000 0.951 469 Q CA -0.224 55.656 55.803 0.128 0.000 0.751 469 Q CB 1.289 30.134 28.738 0.178 0.000 1.296 469 Q HN 0.591 nan 8.270 nan 0.000 0.453 470 I N 3.661 124.251 120.570 0.033 0.000 2.395 470 I HA 0.327 4.497 4.170 0.000 0.000 0.289 470 I C -0.652 175.463 176.117 -0.004 0.000 1.023 470 I CA -0.198 61.203 61.300 0.168 0.000 1.350 470 I CB 0.498 38.623 38.000 0.208 0.000 1.409 470 I HN 0.441 nan 8.210 nan 0.000 0.507 471 F N 3.837 123.952 119.950 0.275 0.000 2.532 471 F HA 0.364 4.891 4.527 0.000 0.000 0.321 471 F C 0.409 176.325 175.800 0.193 0.000 1.089 471 F CA -0.785 57.336 58.000 0.202 0.000 0.926 471 F CB 1.509 40.574 39.000 0.108 0.000 1.168 471 F HN 0.413 nan 8.300 nan 0.000 0.459 472 E N 0.652 120.946 120.200 0.157 0.000 2.283 472 E HA 0.230 4.580 4.350 0.000 0.000 0.278 472 E C 0.264 176.766 176.600 -0.165 0.000 1.027 472 E CA 0.040 56.207 56.400 -0.388 0.000 0.843 472 E CB 1.163 30.580 29.700 -0.472 0.000 1.062 472 E HN 0.842 nan 8.360 nan 0.000 0.401 473 T N 1.323 115.737 114.554 -0.233 0.000 3.026 473 T HA 0.182 4.532 4.350 0.000 0.000 0.245 473 T C 0.479 175.121 174.700 -0.097 0.000 1.004 473 T CA -0.143 61.903 62.100 -0.091 0.000 1.069 473 T CB 0.273 69.121 68.868 -0.032 0.000 1.005 473 T HN 0.301 nan 8.240 nan 0.000 0.472 474 K N 0.824 121.130 120.400 -0.156 0.000 2.535 474 K HA 0.700 5.020 4.320 0.000 0.000 0.250 474 K C -1.230 175.306 176.600 -0.107 0.000 0.948 474 K CA -0.746 55.489 56.287 -0.088 0.000 0.796 474 K CB 2.103 34.581 32.500 -0.036 0.000 1.216 474 K HN 0.303 nan 8.250 nan 0.000 0.432 475 A N 4.609 127.410 122.820 -0.031 0.000 2.322 475 A HA 0.556 4.876 4.320 0.000 0.000 0.269 475 A C -2.389 175.250 177.584 0.091 0.000 1.094 475 A CA -1.238 50.815 52.037 0.027 0.000 0.807 475 A CB -0.084 18.981 19.000 0.108 0.000 1.047 475 A HN 0.537 nan 8.150 nan 0.000 0.487 476 P HA 0.353 nan 4.420 nan 0.000 0.275 476 P C 0.225 177.731 177.300 0.344 0.000 1.270 476 P CA -0.035 63.165 63.100 0.166 0.000 0.791 476 P CB 0.490 32.236 31.700 0.077 0.000 1.089 477 T N -3.194 111.564 114.554 0.341 0.000 2.762 477 T HA 0.795 5.145 4.350 0.000 0.000 0.272 477 T C -0.700 174.345 174.700 0.574 0.000 0.982 477 T CA -0.638 61.694 62.100 0.386 0.000 1.013 477 T CB 0.912 69.873 68.868 0.155 0.000 1.309 477 T HN 0.597 nan 8.240 nan 0.000 0.572 478 Y N -3.151 117.186 120.300 0.061 0.000 2.764 478 Y HA 0.661 5.211 4.550 0.000 0.000 0.331 478 Y C 0.007 175.909 175.900 0.003 0.000 1.280 478 Y CA -1.317 56.810 58.100 0.045 0.000 1.065 478 Y CB 1.025 39.501 38.460 0.027 0.000 1.319 478 Y HN 0.515 nan 8.280 nan 0.000 0.453 479 T N -0.517 114.088 114.554 0.085 0.000 3.145 479 T HA 0.204 4.554 4.350 0.000 0.000 0.281 479 T C -0.563 174.127 174.700 -0.018 0.000 1.003 479 T CA -0.722 61.378 62.100 -0.001 0.000 0.901 479 T CB -0.389 68.502 68.868 0.039 0.000 1.112 479 T HN 0.504 nan 8.240 nan 0.000 0.535 480 K N 2.692 123.080 120.400 -0.020 0.000 2.450 480 K HA -0.227 4.093 4.320 0.000 0.000 0.248 480 K C 0.956 177.547 176.600 -0.014 0.000 1.056 480 K CA 0.373 56.654 56.287 -0.010 0.000 1.120 480 K CB 0.280 32.729 32.500 -0.084 0.000 0.717 480 K HN 0.149 nan 8.250 nan 0.000 0.433 481 E N 2.353 122.556 120.200 0.005 0.000 2.914 481 E HA -0.461 3.889 4.350 0.000 0.000 0.218 481 E C 1.345 177.940 176.600 -0.010 0.000 0.897 481 E CA 2.530 58.930 56.400 -0.000 0.000 1.465 481 E CB -0.616 29.083 29.700 -0.002 0.000 1.468 481 E HN 0.804 nan 8.360 nan 0.000 0.462 482 D N -0.483 119.905 120.400 -0.020 0.000 2.248 482 D HA -0.234 4.406 4.640 0.000 0.000 0.189 482 D C 1.690 177.977 176.300 -0.021 0.000 1.011 482 D CA 2.883 56.869 54.000 -0.024 0.000 0.868 482 D CB -0.494 40.284 40.800 -0.036 0.000 0.931 482 D HN 0.605 nan 8.370 nan 0.000 0.449 483 G N -1.532 107.252 108.800 -0.027 0.000 2.428 483 G HA2 -0.215 3.745 3.960 0.000 0.000 0.199 483 G HA3 -0.215 3.745 3.960 0.000 0.000 0.199 483 G C 0.577 175.454 174.900 -0.038 0.000 1.005 483 G CA 0.557 45.643 45.100 -0.023 0.000 0.671 483 G HN 0.572 nan 8.290 nan 0.000 0.485 484 T N 1.721 116.243 114.554 -0.053 0.000 2.937 484 T HA 0.454 4.804 4.350 0.000 0.000 0.316 484 T C 0.633 175.264 174.700 -0.115 0.000 1.079 484 T CA 0.731 62.788 62.100 -0.072 0.000 1.131 484 T CB 0.372 69.196 68.868 -0.073 0.000 1.000 484 T HN 0.382 nan 8.240 nan 0.000 0.549 485 K N 2.015 122.344 120.400 -0.118 0.000 2.132 485 K HA 0.682 5.002 4.320 0.000 0.000 0.241 485 K C -0.454 175.998 176.600 -0.246 0.000 1.000 485 K CA -0.811 55.373 56.287 -0.172 0.000 0.911 485 K CB 1.569 34.016 32.500 -0.089 0.000 1.093 485 K HN 0.640 nan 8.250 nan 0.000 0.460 486 T N -0.115 114.218 114.554 -0.367 0.000 2.830 486 T HA 0.150 4.500 4.350 0.000 0.000 0.322 486 T C -1.167 173.401 174.700 -0.221 0.000 1.501 486 T CA -0.982 60.923 62.100 -0.325 0.000 1.036 486 T CB 1.471 70.086 68.868 -0.421 0.000 1.379 486 T HN 0.693 nan 8.240 nan 0.000 0.493 487 S N 0.662 116.345 115.700 -0.029 0.000 2.616 487 S HA 0.717 5.187 4.470 0.000 0.000 0.277 487 S C -0.446 174.293 174.600 0.232 0.000 1.234 487 S CA -0.726 57.559 58.200 0.143 0.000 1.028 487 S CB 0.481 63.744 63.200 0.104 0.000 0.988 487 S HN 0.548 nan 8.310 nan 0.000 0.522 488 Y N 0.537 120.977 120.300 0.232 0.000 2.220 488 Y HA 0.306 4.856 4.550 0.000 0.000 0.347 488 Y C 1.067 177.019 175.900 0.086 0.000 1.311 488 Y CA -0.022 58.169 58.100 0.153 0.000 1.593 488 Y CB 0.445 38.934 38.460 0.049 0.000 1.419 488 Y HN 0.635 nan 8.280 nan 0.000 0.614 489 Q N 1.356 121.310 119.800 0.256 0.000 2.296 489 Q HA 0.275 4.615 4.340 0.000 0.000 0.263 489 Q C -1.652 174.421 176.000 0.122 0.000 1.026 489 Q CA -0.183 55.709 55.803 0.147 0.000 0.912 489 Q CB 0.135 28.942 28.738 0.114 0.000 1.198 489 Q HN 0.423 nan 8.270 nan 0.000 0.407 490 L N 3.919 125.192 121.223 0.083 0.000 2.461 490 L HA 0.158 4.498 4.340 0.000 0.000 0.272 490 L C 0.045 176.946 176.870 0.052 0.000 1.197 490 L CA 0.291 55.159 54.840 0.047 0.000 0.836 490 L CB 0.171 42.244 42.059 0.023 0.000 1.105 490 L HN 0.646 nan 8.230 nan 0.000 0.477 491 L N 3.310 124.563 121.223 0.050 0.000 2.499 491 L HA -0.001 4.339 4.340 0.000 0.000 0.273 491 L C 1.414 178.319 176.870 0.058 0.000 1.195 491 L CA 0.143 55.020 54.840 0.061 0.000 0.882 491 L CB 0.102 42.212 42.059 0.085 0.000 1.133 491 L HN 0.681 nan 8.230 nan 0.000 0.483 492 K N 1.111 121.542 120.400 0.051 0.000 2.228 492 K HA 0.034 4.354 4.320 0.000 0.000 0.202 492 K C -0.197 176.438 176.600 0.059 0.000 1.051 492 K CA 0.577 56.896 56.287 0.054 0.000 0.960 492 K CB 0.176 32.701 32.500 0.043 0.000 0.743 492 K HN 0.597 nan 8.250 nan 0.000 0.458 493 D N -0.248 120.172 120.400 0.033 0.000 2.493 493 D HA 0.331 4.971 4.640 0.000 0.000 0.239 493 D C -2.556 173.686 176.300 -0.096 0.000 1.049 493 D CA -1.790 52.209 54.000 -0.001 0.000 1.008 493 D CB 1.643 42.438 40.800 -0.009 0.000 1.398 493 D HN -0.219 nan 8.370 nan 0.000 0.513 494 P HA 0.368 nan 4.420 nan 0.000 0.278 494 P C -0.544 176.595 177.300 -0.269 0.000 1.266 494 P CA -0.581 62.176 63.100 -0.572 0.000 0.807 494 P CB 0.911 31.937 31.700 -1.122 0.000 1.094 495 I N 1.220 121.660 120.570 -0.216 0.000 2.336 495 I HA 0.219 4.389 4.170 0.000 0.000 0.292 495 I C 0.059 176.133 176.117 -0.071 0.000 0.991 495 I CA -0.462 60.781 61.300 -0.095 0.000 1.227 495 I CB 0.676 38.649 38.000 -0.044 0.000 1.366 495 I HN 0.169 nan 8.210 nan 0.000 0.466 496 D N 5.972 126.345 120.400 -0.045 0.000 2.317 496 D HA 0.349 4.989 4.640 0.000 0.000 0.252 496 D C -0.378 175.932 176.300 0.018 0.000 1.174 496 D CA 0.123 54.117 54.000 -0.010 0.000 0.866 496 D CB 1.848 42.640 40.800 -0.014 0.000 1.127 496 D HN 0.095 nan 8.370 nan 0.000 0.467 497 V N 3.333 123.285 119.914 0.064 0.000 2.656 497 V HA 0.348 4.468 4.120 0.000 0.000 0.307 497 V C -0.006 176.161 176.094 0.122 0.000 1.051 497 V CA -0.880 61.471 62.300 0.086 0.000 0.893 497 V CB 2.461 34.351 31.823 0.112 0.000 0.999 497 V HN 0.319 nan 8.190 nan 0.000 0.426 498 K N 5.036 125.481 120.400 0.075 0.000 2.413 498 K HA 0.628 4.949 4.320 0.000 0.000 0.257 498 K C -1.413 175.210 176.600 0.039 0.000 0.946 498 K CA -0.599 55.726 56.287 0.063 0.000 0.823 498 K CB 1.520 34.022 32.500 0.003 0.000 1.109 498 K HN 0.653 nan 8.250 nan 0.000 0.427 499 I N 4.151 124.769 120.570 0.080 0.000 2.312 499 I HA 0.156 4.326 4.170 0.000 0.000 0.290 499 I C 0.004 175.939 176.117 -0.303 0.000 1.008 499 I CA -0.211 61.060 61.300 -0.048 0.000 1.226 499 I CB 1.461 39.513 38.000 0.086 0.000 1.371 499 I HN 0.718 nan 8.210 nan 0.000 0.468 500 S N 3.114 118.511 115.700 -0.504 0.000 2.794 500 S HA 0.340 4.810 4.470 0.000 0.000 0.299 500 S C 0.549 174.685 174.600 -0.773 0.000 1.179 500 S CA -0.714 57.067 58.200 -0.698 0.000 0.838 500 S CB 1.854 64.897 63.200 -0.262 0.000 1.206 500 S HN 0.545 nan 8.310 nan 0.000 0.523 501 E N 1.266 121.217 120.200 -0.415 0.000 2.171 501 E HA -0.174 4.176 4.350 0.000 0.000 0.197 501 E C 1.378 177.929 176.600 -0.082 0.000 0.997 501 E CA 2.177 58.528 56.400 -0.083 0.000 0.810 501 E CB -0.367 29.381 29.700 0.079 0.000 0.738 501 E HN 0.561 nan 8.360 nan 0.000 0.467 502 N N 0.326 118.964 118.700 -0.103 0.000 2.092 502 N HA -0.091 4.649 4.740 0.000 0.000 0.189 502 N C 0.029 175.491 175.510 -0.079 0.000 1.040 502 N CA 1.106 54.115 53.050 -0.068 0.000 0.845 502 N CB -0.510 37.943 38.487 -0.056 0.000 1.017 502 N HN 0.200 nan 8.380 nan 0.000 0.426 503 N N 1.529 120.160 118.700 -0.115 0.000 3.083 503 N HA 0.156 4.896 4.740 0.000 0.000 0.260 503 N C 0.339 175.774 175.510 -0.125 0.000 1.163 503 N CA -0.147 52.845 53.050 -0.096 0.000 1.060 503 N CB 0.750 39.191 38.487 -0.076 0.000 1.345 503 N HN 0.234 nan 8.380 nan 0.000 0.515 504 Q N -0.192 119.555 119.800 -0.087 0.000 2.389 504 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 504 Q C -0.129 175.872 176.000 0.002 0.000 0.944 504 Q CA 0.745 56.523 55.803 -0.042 0.000 0.908 504 Q CB 0.469 29.231 28.738 0.041 0.000 1.002 504 Q HN 0.299 nan 8.270 nan 0.000 0.493 505 T N 0.995 115.541 114.554 -0.012 0.000 2.930 505 T HA 0.339 4.689 4.350 0.000 0.000 0.313 505 T C -0.818 173.869 174.700 -0.022 0.000 1.019 505 T CA -0.358 61.737 62.100 -0.008 0.000 1.004 505 T CB 1.655 70.519 68.868 -0.007 0.000 0.987 505 T HN -0.199 nan 8.240 nan 0.000 0.456 506 V N 5.006 124.909 119.914 -0.019 0.000 2.385 506 V HA 0.369 4.489 4.120 0.000 0.000 0.269 506 V C 0.171 176.239 176.094 -0.044 0.000 1.043 506 V CA -0.568 61.717 62.300 -0.026 0.000 0.906 506 V CB 0.846 32.664 31.823 -0.008 0.000 0.995 506 V HN 0.665 nan 8.190 nan 0.000 0.467 507 K N 5.834 126.202 120.400 -0.054 0.000 2.235 507 K HA 0.715 5.035 4.320 0.000 0.000 0.266 507 K C -1.126 175.423 176.600 -0.084 0.000 0.980 507 K CA -0.398 55.843 56.287 -0.076 0.000 0.849 507 K CB 1.880 34.340 32.500 -0.067 0.000 1.098 507 K HN 0.506 nan 8.250 nan 0.000 0.445 508 L N 2.040 123.192 121.223 -0.118 0.000 2.365 508 L HA 0.447 4.787 4.340 0.000 0.000 0.273 508 L C -0.561 176.223 176.870 -0.143 0.000 1.000 508 L CA -0.714 54.051 54.840 -0.126 0.000 0.819 508 L CB 2.401 44.369 42.059 -0.153 0.000 1.284 508 L HN 0.594 nan 8.230 nan 0.000 0.418 509 T N 4.198 118.683 114.554 -0.114 0.000 2.786 509 T HA 0.610 4.960 4.350 0.000 0.000 0.283 509 T C -0.296 174.343 174.700 -0.101 0.000 0.992 509 T CA -0.236 61.797 62.100 -0.111 0.000 0.954 509 T CB 0.969 69.786 68.868 -0.084 0.000 0.934 509 T HN 0.253 nan 8.240 nan 0.000 0.440 510 I N 2.853 123.355 120.570 -0.112 0.000 2.406 510 I HA 0.344 4.514 4.170 0.000 0.000 0.290 510 I C 0.240 176.317 176.117 -0.067 0.000 0.999 510 I CA -0.805 60.449 61.300 -0.077 0.000 1.124 510 I CB 1.947 39.906 38.000 -0.070 0.000 1.289 510 I HN 0.480 nan 8.210 nan 0.000 0.441 511 E N 5.562 125.730 120.200 -0.053 0.000 2.200 511 E HA 0.267 4.617 4.350 0.000 0.000 0.283 511 E C -0.696 175.865 176.600 -0.066 0.000 1.015 511 E CA -0.552 55.809 56.400 -0.066 0.000 0.819 511 E CB 1.357 31.029 29.700 -0.047 0.000 1.081 511 E HN 0.460 nan 8.360 nan 0.000 0.397 512 N N 2.867 121.479 118.700 -0.147 0.000 2.479 512 N HA 0.180 4.920 4.740 0.000 0.000 0.285 512 N C -0.862 174.637 175.510 -0.018 0.000 1.075 512 N CA -0.276 52.667 53.050 -0.178 0.000 0.967 512 N CB 0.839 38.956 38.487 -0.617 0.000 1.137 512 N HN 0.368 nan 8.380 nan 0.000 0.472 513 N N 1.702 120.485 118.700 0.140 0.000 2.362 513 N HA 0.169 4.909 4.740 0.000 0.000 0.298 513 N C 0.693 176.345 175.510 0.236 0.000 1.048 513 N CA -0.370 52.782 53.050 0.171 0.000 0.858 513 N CB 1.914 40.452 38.487 0.085 0.000 1.218 513 N HN 0.398 nan 8.380 nan 0.000 0.488 514 K N 0.742 121.196 120.400 0.090 0.000 2.152 514 K HA -0.121 4.200 4.320 0.000 0.000 0.206 514 K C 0.796 177.406 176.600 0.017 0.000 1.048 514 K CA 0.704 56.938 56.287 -0.088 0.000 0.933 514 K CB -0.181 32.250 32.500 -0.115 0.000 0.721 514 K HN 0.865 nan 8.250 nan 0.000 0.447 515 S N 0.000 115.726 115.700 0.043 0.000 2.498 515 S HA 0.000 4.470 4.470 0.000 0.000 0.327 515 S CA 0.000 58.226 58.200 0.043 0.000 1.107 515 S CB 0.000 63.234 63.200 0.057 0.000 0.593 515 S HN 0.000 nan 8.310 nan 0.000 0.517