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 1b6c_1_F DATA FIRST_RESID 175 DATA SEQUENCE TTLKDLIYDM TTSGSGSGLP LLVQRTIART IVLQESIGKG RFGEVWRGKW DATA SEQUENCE RGEEVAVKIF SSREERSWFR EAEIYQTVML RHENILGFIA ADNKDNGTWT DATA SEQUENCE QLWLVSDYHE HGSLFDYLNR YTVTVEGMIK LALSTASGLA HLHMEIVGTQ DATA SEQUENCE GKPAIAHRDL KSKNILVKKN GTCCIADLGL AVRHDSATDT IDIAPNHRVG DATA SEQUENCE TKRYMAPEVL DDSINMKHFE SFKRADIYAM GLVFWEIARR CSIGGIHEDY DATA SEQUENCE QLPYYDLVPS DPSVEEMRKV VCEQKLRPNI PNRWQSCEAL RVMAKIMREC DATA SEQUENCE WYANGAARLT ALRIKKTLSQ LSQQEG 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 175 T HA 0.000 nan 4.350 nan 0.000 0.228 175 T C 0.000 174.773 174.700 0.121 0.000 1.109 175 T CA 0.000 62.148 62.100 0.080 0.000 1.349 175 T CB 0.000 68.913 68.868 0.075 0.000 0.612 176 T N -0.190 114.426 114.554 0.103 0.000 2.849 176 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 176 T C 1.219 175.982 174.700 0.104 0.000 1.004 176 T CA -0.802 61.369 62.100 0.118 0.000 1.021 176 T CB 0.496 69.408 68.868 0.072 0.000 1.013 176 T HN 0.465 nan 8.240 nan 0.000 0.527 177 L N 0.579 121.847 121.223 0.075 0.000 2.191 177 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 177 L C 2.561 179.399 176.870 -0.053 0.000 1.103 177 L CA 1.711 56.510 54.840 -0.067 0.000 0.769 177 L CB -1.152 40.823 42.059 -0.141 0.000 0.908 177 L HN 0.893 nan 8.230 nan 0.000 0.438 178 K N -0.983 119.415 120.400 -0.004 0.000 2.167 178 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 178 K C 1.591 178.226 176.600 0.058 0.000 1.052 178 K CA 1.057 57.353 56.287 0.014 0.000 0.956 178 K CB 0.081 32.590 32.500 0.015 0.000 0.735 178 K HN 0.304 nan 8.250 nan 0.000 0.451 179 D N 1.133 121.572 120.400 0.064 0.000 2.084 179 D HA -0.181 4.458 4.640 -0.000 0.000 0.194 179 D C 1.971 178.343 176.300 0.120 0.000 0.990 179 D CA 0.854 54.916 54.000 0.103 0.000 0.826 179 D CB -0.145 40.706 40.800 0.085 0.000 0.971 179 D HN 0.116 nan 8.370 nan 0.000 0.453 180 L N 1.416 122.677 121.223 0.064 0.000 1.990 180 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 180 L C 2.399 179.272 176.870 0.005 0.000 1.072 180 L CA 1.348 56.203 54.840 0.026 0.000 0.755 180 L CB -0.634 41.410 42.059 -0.024 0.000 0.889 180 L HN 0.029 nan 8.230 nan 0.000 0.432 181 I N -2.139 118.430 120.570 -0.003 0.000 2.335 181 I HA -0.362 3.808 4.170 -0.000 0.000 0.251 181 I C 2.308 178.447 176.117 0.036 0.000 1.129 181 I CA 1.448 62.746 61.300 -0.003 0.000 1.402 181 I CB -0.404 37.595 38.000 -0.002 0.000 1.069 181 I HN 0.343 nan 8.210 nan 0.000 0.424 182 Y N 1.839 122.132 120.300 -0.012 0.000 2.220 182 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 182 Y C 2.199 178.100 175.900 0.001 0.000 1.129 182 Y CA 1.516 59.615 58.100 -0.001 0.000 1.161 182 Y CB -0.249 38.212 38.460 0.001 0.000 0.997 182 Y HN 0.175 nan 8.280 nan 0.000 0.522 183 D N 0.024 120.379 120.400 -0.075 0.000 2.144 183 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 183 D C 1.821 178.029 176.300 -0.153 0.000 0.984 183 D CA 1.658 55.585 54.000 -0.122 0.000 0.834 183 D CB -0.327 40.477 40.800 0.005 0.000 0.955 183 D HN 0.437 nan 8.370 nan 0.000 0.465 184 M N 0.465 120.001 119.600 -0.107 0.000 2.628 184 M HA 0.017 4.497 4.480 -0.000 0.000 0.232 184 M C 0.230 176.467 176.300 -0.106 0.000 1.128 184 M CA 0.324 55.571 55.300 -0.088 0.000 1.040 184 M CB 0.123 32.689 32.600 -0.056 0.000 1.608 184 M HN -0.262 nan 8.290 nan 0.000 0.507 185 T N 1.519 115.969 114.554 -0.172 0.000 2.901 185 T HA 0.218 4.568 4.350 -0.000 0.000 0.301 185 T C 0.213 174.832 174.700 -0.136 0.000 1.012 185 T CA 0.422 62.430 62.100 -0.153 0.000 1.135 185 T CB 0.763 69.500 68.868 -0.219 0.000 0.936 185 T HN 0.149 nan 8.240 nan 0.000 0.539 186 T N 1.831 116.337 114.554 -0.080 0.000 2.900 186 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 186 T C -0.088 174.589 174.700 -0.039 0.000 1.142 186 T CA -0.981 61.083 62.100 -0.061 0.000 1.007 186 T CB 1.430 70.270 68.868 -0.047 0.000 1.156 186 T HN 0.661 nan 8.240 nan 0.000 0.490 187 S N 0.944 116.626 115.700 -0.031 0.000 2.596 187 S HA 0.406 4.876 4.470 -0.000 0.000 0.298 187 S C 1.460 176.049 174.600 -0.019 0.000 1.255 187 S CA 0.440 58.629 58.200 -0.019 0.000 1.083 187 S CB -0.143 63.048 63.200 -0.015 0.000 0.837 187 S HN 1.707 nan 8.310 nan 0.000 0.499 188 G N 2.278 111.069 108.800 -0.015 0.000 2.253 188 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 188 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 188 G C 0.196 175.087 174.900 -0.014 0.000 0.997 188 G CA -0.046 45.044 45.100 -0.016 0.000 0.640 188 G HN 1.740 nan 8.290 nan 0.000 0.496 189 S N 0.401 116.094 115.700 -0.012 0.000 2.617 189 S HA 0.738 5.208 4.470 -0.000 0.000 0.269 189 S C 0.990 175.596 174.600 0.010 0.000 1.292 189 S CA 0.411 58.608 58.200 -0.005 0.000 1.010 189 S CB 1.875 65.068 63.200 -0.012 0.000 0.944 189 S HN 1.527 nan 8.310 nan 0.000 0.536 190 G N 0.376 109.190 108.800 0.024 0.000 2.543 190 G HA2 0.400 4.360 3.960 -0.000 0.000 0.267 190 G HA3 0.400 4.360 3.960 -0.000 0.000 0.267 190 G C 0.761 175.716 174.900 0.092 0.000 1.406 190 G CA -0.436 44.687 45.100 0.039 0.000 1.048 190 G HN 0.697 nan 8.290 nan 0.000 0.548 191 S N -0.702 115.081 115.700 0.138 0.000 2.399 191 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 191 S C 1.494 176.245 174.600 0.251 0.000 1.022 191 S CA 1.183 59.511 58.200 0.213 0.000 0.983 191 S CB -0.271 63.099 63.200 0.284 0.000 0.803 191 S HN 0.849 nan 8.310 nan 0.000 0.480 192 G N 0.294 109.313 108.800 0.365 0.000 2.940 192 G HA2 0.628 4.588 3.960 -0.000 0.000 0.164 192 G HA3 0.628 4.588 3.960 -0.000 0.000 0.164 192 G C -0.389 174.527 174.900 0.027 0.000 1.326 192 G CA -0.871 44.306 45.100 0.129 0.000 1.020 192 G HN 0.247 nan 8.290 nan 0.000 0.586 193 L N 1.322 122.495 121.223 -0.083 0.000 2.472 193 L HA 0.262 4.601 4.340 -0.000 0.000 0.260 193 L C -1.947 174.908 176.870 -0.026 0.000 1.209 193 L CA -1.358 53.434 54.840 -0.079 0.000 0.817 193 L CB 0.706 42.674 42.059 -0.151 0.000 1.106 193 L HN 0.216 nan 8.230 nan 0.000 0.479 194 P HA -0.023 nan 4.420 nan 0.000 0.270 194 P C 0.427 177.720 177.300 -0.012 0.000 1.223 194 P CA -0.445 62.645 63.100 -0.016 0.000 0.785 194 P CB 0.536 32.222 31.700 -0.023 0.000 0.923 195 L N 3.017 124.238 121.223 -0.002 0.000 1.987 195 L HA -0.272 4.067 4.340 -0.000 0.000 0.230 195 L C 1.779 178.646 176.870 -0.004 0.000 1.089 195 L CA 2.362 57.203 54.840 0.002 0.000 0.802 195 L CB -1.554 40.506 42.059 0.002 0.000 0.905 195 L HN 0.279 nan 8.230 nan 0.000 0.441 196 L N -1.122 120.096 121.223 -0.008 0.000 2.131 196 L HA -0.151 4.188 4.340 -0.000 0.000 0.210 196 L C 2.386 179.245 176.870 -0.018 0.000 1.092 196 L CA 1.268 56.102 54.840 -0.010 0.000 0.759 196 L CB -0.972 41.083 42.059 -0.007 0.000 0.903 196 L HN 0.190 nan 8.230 nan 0.000 0.435 197 V N -1.206 118.692 119.914 -0.028 0.000 2.626 197 V HA -0.254 3.865 4.120 -0.000 0.000 0.252 197 V C 2.416 178.466 176.094 -0.073 0.000 1.067 197 V CA 1.133 63.406 62.300 -0.044 0.000 1.081 197 V CB -0.614 31.175 31.823 -0.057 0.000 0.686 197 V HN 0.518 nan 8.190 nan 0.000 0.468 198 Q N -0.046 119.715 119.800 -0.065 0.000 2.084 198 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 198 Q C 2.490 178.455 176.000 -0.060 0.000 0.978 198 Q CA 1.932 57.687 55.803 -0.079 0.000 0.844 198 Q CB -0.223 28.493 28.738 -0.037 0.000 0.898 198 Q HN 0.555 nan 8.270 nan 0.000 0.426 199 R N -0.038 120.440 120.500 -0.038 0.000 2.090 199 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 199 R C 2.173 178.447 176.300 -0.043 0.000 1.110 199 R CA 1.585 57.657 56.100 -0.047 0.000 0.973 199 R CB -0.110 30.166 30.300 -0.040 0.000 0.869 199 R HN 0.138 nan 8.270 nan 0.000 0.440 200 T N 1.216 115.757 114.554 -0.022 0.000 2.635 200 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 200 T C 1.747 176.479 174.700 0.053 0.000 1.040 200 T CA 1.840 63.950 62.100 0.017 0.000 1.156 200 T CB -0.135 68.751 68.868 0.031 0.000 0.863 200 T HN 0.207 nan 8.240 nan 0.000 0.430 201 I N 0.865 121.424 120.570 -0.019 0.000 2.286 201 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 201 I C 2.943 179.066 176.117 0.011 0.000 1.104 201 I CA 0.928 62.182 61.300 -0.077 0.000 1.397 201 I CB -0.566 37.157 38.000 -0.462 0.000 1.072 201 I HN 0.197 nan 8.210 nan 0.000 0.417 202 A N 1.129 123.938 122.820 -0.018 0.000 1.917 202 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 202 A C 2.296 179.843 177.584 -0.062 0.000 1.182 202 A CA 1.513 53.570 52.037 0.033 0.000 0.633 202 A CB -0.473 18.508 19.000 -0.030 0.000 0.819 202 A HN 0.288 nan 8.150 nan 0.000 0.448 203 R N -0.653 119.787 120.500 -0.100 0.000 2.189 203 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 203 R C 1.342 177.646 176.300 0.006 0.000 1.074 203 R CA 1.442 57.467 56.100 -0.126 0.000 0.991 203 R CB -1.028 29.206 30.300 -0.110 0.000 0.883 203 R HN 0.526 nan 8.270 nan 0.000 0.457 204 T N 0.855 115.483 114.554 0.124 0.000 3.081 204 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 204 T C 1.023 175.871 174.700 0.247 0.000 1.100 204 T CA -0.032 62.179 62.100 0.185 0.000 1.038 204 T CB 0.155 69.197 68.868 0.289 0.000 0.962 204 T HN 0.033 nan 8.240 nan 0.000 0.516 205 I N 2.298 123.052 120.570 0.307 0.000 2.588 205 I HA 0.098 4.268 4.170 -0.000 0.000 0.283 205 I C -0.176 176.084 176.117 0.238 0.000 1.119 205 I CA -0.286 61.212 61.300 0.330 0.000 1.419 205 I CB 0.930 39.170 38.000 0.401 0.000 1.394 205 I HN -0.120 nan 8.210 nan 0.000 0.562 206 V N 7.741 127.754 119.914 0.165 0.000 2.318 206 V HA 0.255 4.375 4.120 -0.000 0.000 0.271 206 V C 0.367 176.521 176.094 0.100 0.000 1.030 206 V CA -0.629 61.738 62.300 0.111 0.000 0.844 206 V CB 0.840 32.700 31.823 0.062 0.000 1.015 206 V HN 0.464 nan 8.190 nan 0.000 0.460 207 L N 4.667 125.943 121.223 0.090 0.000 2.453 207 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 207 L C 1.166 178.121 176.870 0.142 0.000 1.182 207 L CA 0.107 54.992 54.840 0.075 0.000 0.858 207 L CB 0.633 42.629 42.059 -0.105 0.000 1.120 207 L HN 0.696 nan 8.230 nan 0.000 0.474 208 Q N 2.062 121.982 119.800 0.200 0.000 2.622 208 Q HA 0.224 4.563 4.340 -0.000 0.000 0.208 208 Q C -0.310 175.824 176.000 0.222 0.000 0.911 208 Q CA 0.685 56.582 55.803 0.157 0.000 0.893 208 Q CB 0.643 29.411 28.738 0.050 0.000 1.124 208 Q HN 0.693 nan 8.270 nan 0.000 0.634 209 E N -0.015 120.306 120.200 0.202 0.000 2.366 209 E HA 0.380 4.730 4.350 -0.000 0.000 0.278 209 E C -1.379 175.005 176.600 -0.360 0.000 0.923 209 E CA -0.421 55.980 56.400 0.001 0.000 0.761 209 E CB 2.021 31.690 29.700 -0.051 0.000 1.231 209 E HN -0.062 nan 8.360 nan 0.000 0.443 210 S N 1.565 116.708 115.700 -0.927 0.000 2.531 210 S HA 0.194 4.663 4.470 -0.000 0.000 0.279 210 S C 0.598 174.854 174.600 -0.573 0.000 1.305 210 S CA -0.187 57.200 58.200 -1.355 0.000 1.058 210 S CB 0.147 62.631 63.200 -1.194 0.000 0.899 210 S HN 0.600 nan 8.310 nan 0.000 0.493 211 I N 3.776 124.090 120.570 -0.426 0.000 2.729 211 I HA 0.330 4.500 4.170 -0.000 0.000 0.256 211 I C 1.302 177.339 176.117 -0.133 0.000 1.115 211 I CA 0.165 61.365 61.300 -0.166 0.000 1.446 211 I CB 0.053 38.039 38.000 -0.023 0.000 1.176 211 I HN 0.703 nan 8.210 nan 0.000 0.446 212 G N 0.867 109.576 108.800 -0.152 0.000 2.733 212 G HA2 0.476 4.436 3.960 -0.000 0.000 0.297 212 G HA3 0.476 4.436 3.960 -0.000 0.000 0.297 212 G C -1.064 173.779 174.900 -0.095 0.000 1.422 212 G CA -0.510 44.537 45.100 -0.089 0.000 0.942 212 G HN -0.052 nan 8.290 nan 0.000 0.510 213 K N 1.640 122.003 120.400 -0.061 0.000 2.533 213 K HA 0.395 4.714 4.320 -0.000 0.000 0.207 213 K C 0.816 177.406 176.600 -0.017 0.000 1.052 213 K CA -0.559 55.705 56.287 -0.038 0.000 1.030 213 K CB 1.578 34.057 32.500 -0.035 0.000 1.522 213 K HN 0.586 nan 8.250 nan 0.000 0.543 214 G N 0.708 109.505 108.800 -0.005 0.000 2.611 214 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.273 214 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.273 214 G C 0.715 175.602 174.900 -0.023 0.000 1.305 214 G CA -0.458 44.650 45.100 0.014 0.000 1.010 214 G HN 0.505 nan 8.290 nan 0.000 0.509 215 R N -1.004 119.463 120.500 -0.057 0.000 2.120 215 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 215 R C 0.302 176.308 176.300 -0.489 0.000 1.123 215 R CA 1.057 56.966 56.100 -0.319 0.000 0.975 215 R CB -0.173 29.825 30.300 -0.505 0.000 0.866 215 R HN 0.409 nan 8.270 nan 0.000 0.446 216 F N 0.967 120.917 119.950 -0.000 0.000 2.461 216 F HA 0.399 4.925 4.527 -0.001 0.000 0.321 216 F C 0.929 176.639 175.800 -0.151 0.000 1.203 216 F CA -0.236 57.759 58.000 -0.009 0.000 1.238 216 F CB 0.616 39.639 39.000 0.037 0.000 1.528 216 F HN 0.149 nan 8.300 nan 0.000 0.554 217 G N 0.808 109.624 108.800 0.028 0.000 2.814 217 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.677 217 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.677 217 G C -0.558 174.340 174.900 -0.003 0.000 1.429 217 G CA -1.077 44.032 45.100 0.014 0.000 0.868 217 G HN 0.404 nan 8.290 nan 0.000 0.553 218 E N -1.338 118.909 120.200 0.078 0.000 2.349 218 E HA 0.498 4.847 4.350 -0.000 0.000 0.265 218 E C -0.095 176.568 176.600 0.106 0.000 1.064 218 E CA -0.639 55.817 56.400 0.094 0.000 0.886 218 E CB 1.824 31.682 29.700 0.264 0.000 1.036 218 E HN 0.426 nan 8.360 nan 0.000 0.413 219 V N 2.613 122.529 119.914 0.003 0.000 2.409 219 V HA 0.288 4.407 4.120 -0.000 0.000 0.291 219 V C -1.094 174.972 176.094 -0.046 0.000 1.020 219 V CA -0.754 61.571 62.300 0.041 0.000 0.848 219 V CB 0.553 32.388 31.823 0.021 0.000 0.990 219 V HN 0.589 nan 8.190 nan 0.000 0.430 220 W N 3.058 124.307 121.300 -0.085 0.000 2.689 220 W HA 0.672 5.332 4.660 0.000 0.000 0.340 220 W C 0.235 176.704 176.519 -0.083 0.000 1.060 220 W CA -0.887 56.406 57.345 -0.086 0.000 1.218 220 W CB 1.342 30.714 29.460 -0.146 0.000 1.410 220 W HN 0.423 nan 8.180 nan 0.000 0.528 221 R N 1.647 122.208 120.500 0.102 0.000 2.265 221 R HA 0.679 5.018 4.340 -0.000 0.000 0.314 221 R C 0.009 176.296 176.300 -0.022 0.000 1.053 221 R CA -0.097 55.950 56.100 -0.089 0.000 0.931 221 R CB 0.276 30.425 30.300 -0.252 0.000 1.024 221 R HN 0.707 nan 8.270 nan 0.000 0.457 222 G N 2.873 111.636 108.800 -0.061 0.000 2.605 222 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 222 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 222 G C -1.423 173.477 174.900 0.001 0.000 1.304 222 G CA -0.776 44.327 45.100 0.006 0.000 0.941 222 G HN 0.496 nan 8.290 nan 0.000 0.475 223 K N -0.527 119.906 120.400 0.054 0.000 2.318 223 K HA 0.418 4.738 4.320 -0.000 0.000 0.249 223 K C -1.901 174.805 176.600 0.176 0.000 0.942 223 K CA -0.689 55.643 56.287 0.076 0.000 0.808 223 K CB 3.037 35.551 32.500 0.023 0.000 1.189 223 K HN 0.492 nan 8.250 nan 0.000 0.428 224 W N 3.640 124.938 121.300 -0.002 0.000 2.499 224 W HA 0.283 4.943 4.660 -0.001 0.000 0.320 224 W C -0.468 176.051 176.519 0.000 0.000 1.010 224 W CA -0.491 56.859 57.345 0.008 0.000 1.267 224 W CB 0.750 30.215 29.460 0.008 0.000 1.316 224 W HN 0.671 nan 8.180 nan 0.000 0.431 225 R N 4.846 124.983 120.500 -0.606 0.000 3.322 225 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 225 R C 1.167 177.311 176.300 -0.259 0.000 0.987 225 R CA 1.350 57.094 56.100 -0.594 0.000 0.666 225 R CB -1.593 28.055 30.300 -1.085 0.000 1.072 225 R HN 1.354 nan 8.270 nan 0.000 0.447 226 G N -0.304 108.419 108.800 -0.128 0.000 2.458 226 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.237 226 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.237 226 G C 0.073 174.976 174.900 0.005 0.000 1.113 226 G CA 0.480 45.548 45.100 -0.053 0.000 0.655 226 G HN 0.541 nan 8.290 nan 0.000 0.513 227 E N 1.842 122.079 120.200 0.062 0.000 2.376 227 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 227 E C 0.186 176.841 176.600 0.091 0.000 1.009 227 E CA -0.168 56.296 56.400 0.108 0.000 0.902 227 E CB 0.204 30.027 29.700 0.205 0.000 0.972 227 E HN 0.549 nan 8.360 nan 0.000 0.439 228 E N 2.025 122.246 120.200 0.035 0.000 2.360 228 E HA 0.218 4.568 4.350 -0.000 0.000 0.269 228 E C -0.737 175.863 176.600 0.001 0.000 1.022 228 E CA -0.209 56.164 56.400 -0.045 0.000 0.887 228 E CB 1.799 31.423 29.700 -0.127 0.000 0.990 228 E HN 0.160 nan 8.360 nan 0.000 0.426 229 V N 1.230 121.122 119.914 -0.036 0.000 3.181 229 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 229 V C -1.547 174.560 176.094 0.021 0.000 1.214 229 V CA -0.598 61.715 62.300 0.021 0.000 1.053 229 V CB 2.250 34.095 31.823 0.037 0.000 1.069 229 V HN 0.746 nan 8.190 nan 0.000 0.441 230 A N 2.672 125.537 122.820 0.075 0.000 2.318 230 A HA 0.838 5.157 4.320 -0.000 0.000 0.324 230 A C -1.308 176.307 177.584 0.051 0.000 1.170 230 A CA -0.473 51.632 52.037 0.113 0.000 0.810 230 A CB 1.588 20.700 19.000 0.187 0.000 1.198 230 A HN 0.950 nan 8.150 nan 0.000 0.484 231 V N 3.083 123.008 119.914 0.019 0.000 2.376 231 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 231 V C 0.036 176.102 176.094 -0.047 0.000 1.015 231 V CA -0.633 61.606 62.300 -0.101 0.000 0.834 231 V CB 1.380 32.941 31.823 -0.437 0.000 1.001 231 V HN 0.896 nan 8.190 nan 0.000 0.428 232 K N 5.388 125.820 120.400 0.053 0.000 2.234 232 K HA 0.607 4.926 4.320 -0.000 0.000 0.277 232 K C -0.940 175.724 176.600 0.106 0.000 1.038 232 K CA -0.521 55.809 56.287 0.072 0.000 0.888 232 K CB 0.930 33.486 32.500 0.093 0.000 1.091 232 K HN 0.641 nan 8.250 nan 0.000 0.467 233 I N 5.785 126.369 120.570 0.024 0.000 2.328 233 I HA 0.211 4.380 4.170 -0.000 0.000 0.287 233 I C -0.521 175.705 176.117 0.182 0.000 1.012 233 I CA -0.794 60.559 61.300 0.089 0.000 1.195 233 I CB 0.457 38.436 38.000 -0.036 0.000 1.350 233 I HN 0.431 nan 8.210 nan 0.000 0.464 234 F N 3.659 123.706 119.950 0.163 0.000 2.382 234 F HA 0.292 4.818 4.527 -0.000 0.000 0.331 234 F C 1.143 177.024 175.800 0.134 0.000 1.121 234 F CA -0.309 57.805 58.000 0.190 0.000 1.183 234 F CB 1.119 40.267 39.000 0.246 0.000 1.207 234 F HN 0.407 nan 8.300 nan 0.000 0.555 235 S N -0.028 115.870 115.700 0.330 0.000 2.646 235 S HA 0.256 4.725 4.470 -0.000 0.000 0.276 235 S C 0.996 175.726 174.600 0.216 0.000 1.222 235 S CA -0.561 57.777 58.200 0.229 0.000 1.014 235 S CB 1.400 64.705 63.200 0.174 0.000 0.991 235 S HN 0.586 nan 8.310 nan 0.000 0.533 236 S N 1.351 117.143 115.700 0.154 0.000 2.406 236 S HA -0.269 4.200 4.470 -0.000 0.000 0.242 236 S C 1.944 176.633 174.600 0.149 0.000 1.079 236 S CA 1.946 60.220 58.200 0.122 0.000 1.133 236 S CB -0.537 62.724 63.200 0.102 0.000 1.005 236 S HN 0.707 nan 8.310 nan 0.000 0.443 237 R N 0.685 121.282 120.500 0.162 0.000 2.159 237 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 237 R C 1.053 177.512 176.300 0.265 0.000 1.131 237 R CA 1.334 57.542 56.100 0.181 0.000 0.982 237 R CB -0.191 30.194 30.300 0.141 0.000 0.868 237 R HN 0.462 nan 8.270 nan 0.000 0.453 238 E N 0.033 120.446 120.200 0.355 0.000 2.451 238 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 238 E C 0.943 177.763 176.600 0.367 0.000 1.027 238 E CA -0.127 56.555 56.400 0.470 0.000 0.914 238 E CB 0.236 30.412 29.700 0.794 0.000 1.054 238 E HN 0.121 nan 8.360 nan 0.000 0.461 239 E N 1.791 122.153 120.200 0.269 0.000 2.147 239 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 239 E C 1.299 178.092 176.600 0.322 0.000 1.005 239 E CA 1.157 57.702 56.400 0.242 0.000 0.810 239 E CB 0.185 29.974 29.700 0.148 0.000 0.736 239 E HN 0.134 nan 8.360 nan 0.000 0.460 240 R N -0.052 120.590 120.500 0.236 0.000 2.115 240 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 240 R C 2.523 178.930 176.300 0.179 0.000 1.100 240 R CA 0.901 57.115 56.100 0.190 0.000 0.980 240 R CB -0.559 29.810 30.300 0.114 0.000 0.875 240 R HN 0.109 nan 8.270 nan 0.000 0.445 241 S N -0.089 115.717 115.700 0.177 0.000 2.377 241 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 241 S C 1.437 175.989 174.600 -0.079 0.000 1.030 241 S CA 0.695 58.951 58.200 0.094 0.000 0.970 241 S CB -0.282 63.037 63.200 0.197 0.000 0.830 241 S HN 0.490 nan 8.310 nan 0.000 0.473 242 W N 1.912 122.899 121.300 -0.522 0.000 2.317 242 W HA -0.221 4.439 4.660 -0.001 0.000 0.318 242 W C 1.816 178.145 176.519 -0.318 0.000 1.227 242 W CA 1.367 58.161 57.345 -0.917 0.000 1.269 242 W CB -0.758 28.216 29.460 -0.810 0.000 1.155 242 W HN 0.268 nan 8.180 nan 0.000 0.484 243 F N 1.323 121.169 119.950 -0.173 0.000 2.095 243 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 243 F C 2.695 178.287 175.800 -0.347 0.000 1.104 243 F CA 2.439 60.242 58.000 -0.328 0.000 1.232 243 F CB -0.625 38.373 39.000 -0.004 0.000 0.987 243 F HN -0.260 nan 8.300 nan 0.000 0.475 244 R N 0.876 121.349 120.500 -0.045 0.000 2.066 244 R HA -0.181 4.158 4.340 -0.000 0.000 0.232 244 R C 2.261 178.394 176.300 -0.280 0.000 1.131 244 R CA 1.920 57.949 56.100 -0.117 0.000 0.955 244 R CB -0.924 29.351 30.300 -0.041 0.000 0.851 244 R HN 0.501 nan 8.270 nan 0.000 0.432 245 E N -0.260 119.780 120.200 -0.266 0.000 2.058 245 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 245 E C 1.763 178.168 176.600 -0.325 0.000 0.997 245 E CA 1.666 57.921 56.400 -0.243 0.000 0.801 245 E CB -0.151 29.510 29.700 -0.065 0.000 0.746 245 E HN 0.349 nan 8.360 nan 0.000 0.450 246 A N 0.951 123.470 122.820 -0.502 0.000 1.902 246 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 246 A C 2.119 179.330 177.584 -0.622 0.000 1.181 246 A CA 1.804 53.467 52.037 -0.623 0.000 0.623 246 A CB -0.729 17.749 19.000 -0.870 0.000 0.818 246 A HN 0.523 nan 8.150 nan 0.000 0.443 247 E N -0.249 119.552 120.200 -0.666 0.000 2.118 247 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 247 E C 1.840 178.215 176.600 -0.375 0.000 0.992 247 E CA 1.328 57.400 56.400 -0.546 0.000 0.804 247 E CB -0.216 29.164 29.700 -0.533 0.000 0.741 247 E HN 0.670 nan 8.360 nan 0.000 0.458 248 I N -0.117 120.228 120.570 -0.375 0.000 2.233 248 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 248 I C 1.801 177.701 176.117 -0.362 0.000 1.093 248 I CA 0.835 61.925 61.300 -0.349 0.000 1.380 248 I CB -0.209 37.560 38.000 -0.385 0.000 1.067 248 I HN 0.194 nan 8.210 nan 0.000 0.413 249 Y N 0.575 120.597 120.300 -0.463 0.000 2.333 249 Y HA -0.280 4.270 4.550 -0.001 0.000 0.290 249 Y C 2.629 178.256 175.900 -0.455 0.000 1.144 249 Y CA 1.357 59.133 58.100 -0.538 0.000 1.228 249 Y CB -0.393 37.402 38.460 -1.108 0.000 0.985 249 Y HN 0.228 nan 8.280 nan 0.000 0.542 250 Q N -0.110 119.510 119.800 -0.300 0.000 2.163 250 Q HA -0.083 4.256 4.340 -0.000 0.000 0.198 250 Q C 2.083 178.008 176.000 -0.126 0.000 0.954 250 Q CA 1.972 57.658 55.803 -0.195 0.000 0.851 250 Q CB -0.290 28.309 28.738 -0.231 0.000 0.928 250 Q HN 0.439 nan 8.270 nan 0.000 0.459 251 T N -3.384 111.081 114.554 -0.148 0.000 3.065 251 T HA 0.279 4.629 4.350 -0.000 0.000 0.252 251 T C 0.206 174.851 174.700 -0.091 0.000 1.099 251 T CA -0.047 61.987 62.100 -0.109 0.000 1.063 251 T CB 0.332 69.130 68.868 -0.118 0.000 0.948 251 T HN -0.044 nan 8.240 nan 0.000 0.506 252 V N 2.507 122.363 119.914 -0.098 0.000 2.444 252 V HA 0.507 4.627 4.120 -0.000 0.000 0.294 252 V C -0.326 175.758 176.094 -0.016 0.000 1.022 252 V CA -1.123 61.134 62.300 -0.071 0.000 0.850 252 V CB 1.465 33.225 31.823 -0.106 0.000 0.992 252 V HN 0.379 nan 8.190 nan 0.000 0.426 253 M N 6.808 126.418 119.600 0.016 0.000 2.522 253 M HA 0.301 4.780 4.480 -0.000 0.000 0.333 253 M C -0.836 175.541 176.300 0.128 0.000 1.632 253 M CA 0.601 55.945 55.300 0.073 0.000 1.293 253 M CB -0.613 32.029 32.600 0.069 0.000 1.857 253 M HN 0.506 nan 8.290 nan 0.000 0.456 254 L N 6.638 127.969 121.223 0.181 0.000 2.445 254 L HA 0.455 4.795 4.340 -0.000 0.000 0.252 254 L C -0.354 176.689 176.870 0.289 0.000 1.105 254 L CA -0.221 54.773 54.840 0.256 0.000 0.943 254 L CB 0.285 42.492 42.059 0.246 0.000 1.277 254 L HN 0.599 nan 8.230 nan 0.000 0.465 255 R N 1.164 121.815 120.500 0.251 0.000 2.412 255 R HA 0.505 4.845 4.340 -0.000 0.000 0.304 255 R C -1.173 175.207 176.300 0.134 0.000 1.066 255 R CA -0.770 55.441 56.100 0.184 0.000 0.923 255 R CB 1.767 32.153 30.300 0.143 0.000 1.156 255 R HN 0.382 nan 8.270 nan 0.000 0.513 256 H N 0.457 119.527 119.070 0.000 0.000 2.996 256 H HA 0.053 4.609 4.556 -0.001 0.000 0.368 256 H C 0.704 175.998 175.328 -0.056 0.000 1.185 256 H CA -0.621 55.342 56.048 -0.142 0.000 1.160 256 H CB 1.651 31.220 29.762 -0.322 0.000 1.820 256 H HN 0.550 nan 8.280 nan 0.000 0.547 257 E N 2.295 122.332 120.200 -0.271 0.000 2.409 257 E HA -0.150 4.199 4.350 -0.000 0.000 0.198 257 E C -0.308 176.340 176.600 0.080 0.000 1.024 257 E CA 1.174 57.529 56.400 -0.075 0.000 0.861 257 E CB -0.097 29.513 29.700 -0.149 0.000 0.788 257 E HN 0.650 nan 8.360 nan 0.000 0.521 258 N N 0.305 119.197 118.700 0.320 0.000 2.275 258 N HA 0.304 5.044 4.740 -0.000 0.000 0.236 258 N C -0.660 174.929 175.510 0.133 0.000 1.154 258 N CA -0.138 53.026 53.050 0.190 0.000 0.866 258 N CB 0.818 39.414 38.487 0.182 0.000 1.093 258 N HN 0.069 nan 8.380 nan 0.000 0.515 259 I N 1.304 121.981 120.570 0.178 0.000 2.478 259 I HA 0.181 4.350 4.170 -0.000 0.000 0.287 259 I C -0.667 175.585 176.117 0.224 0.000 1.042 259 I CA -1.194 60.220 61.300 0.190 0.000 1.067 259 I CB 2.045 40.181 38.000 0.227 0.000 1.233 259 I HN -0.049 nan 8.210 nan 0.000 0.431 260 L N 6.076 127.439 121.223 0.234 0.000 2.706 260 L HA 0.070 4.410 4.340 -0.000 0.000 0.282 260 L C 0.849 177.858 176.870 0.232 0.000 1.219 260 L CA 0.633 55.624 54.840 0.252 0.000 0.935 260 L CB 0.094 42.316 42.059 0.271 0.000 1.204 260 L HN 0.723 nan 8.230 nan 0.000 0.491 261 G N 5.487 114.392 108.800 0.175 0.000 2.356 261 G HA2 0.173 4.132 3.960 -0.000 0.000 0.273 261 G HA3 0.173 4.132 3.960 -0.000 0.000 0.273 261 G C -0.620 174.260 174.900 -0.033 0.000 1.213 261 G CA -0.461 44.690 45.100 0.084 0.000 0.955 261 G HN 0.648 nan 8.290 nan 0.000 0.454 262 F N 3.439 123.174 119.950 -0.358 0.000 2.396 262 F HA 0.556 5.082 4.527 -0.001 0.000 0.343 262 F C 0.765 176.405 175.800 -0.266 0.000 1.104 262 F CA -1.018 56.661 58.000 -0.535 0.000 1.161 262 F CB 0.957 39.278 39.000 -1.131 0.000 1.146 262 F HN 0.318 nan 8.300 nan 0.000 0.522 263 I N 3.195 123.092 120.570 -1.122 0.000 3.345 263 I HA 0.455 4.625 4.170 -0.000 0.000 0.258 263 I C 0.283 175.722 176.117 -1.130 0.000 1.134 263 I CA 0.095 60.884 61.300 -0.851 0.000 1.457 263 I CB 0.143 37.848 38.000 -0.492 0.000 1.425 263 I HN 0.645 nan 8.210 nan 0.000 0.461 264 A N 0.554 122.658 122.820 -1.193 0.000 2.608 264 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 264 A C -1.671 175.783 177.584 -0.217 0.000 1.066 264 A CA -0.255 51.395 52.037 -0.644 0.000 0.676 264 A CB 1.144 19.973 19.000 -0.285 0.000 1.277 264 A HN 0.164 nan 8.150 nan 0.000 0.413 265 A N 0.555 123.453 122.820 0.130 0.000 2.365 265 A HA 0.835 5.155 4.320 -0.000 0.000 0.318 265 A C -1.175 176.607 177.584 0.330 0.000 1.091 265 A CA -0.292 51.930 52.037 0.310 0.000 0.763 265 A CB 1.454 20.549 19.000 0.158 0.000 1.248 265 A HN 0.940 nan 8.150 nan 0.000 0.442 266 D N 0.294 120.989 120.400 0.493 0.000 2.859 266 D HA 0.329 4.969 4.640 -0.000 0.000 0.223 266 D C -1.377 175.045 176.300 0.203 0.000 1.218 266 D CA -0.294 53.871 54.000 0.275 0.000 0.850 266 D CB 1.495 42.310 40.800 0.024 0.000 1.656 266 D HN 0.352 nan 8.370 nan 0.000 0.484 267 N N 2.859 121.588 118.700 0.048 0.000 2.707 267 N HA 0.165 4.905 4.740 -0.000 0.000 0.235 267 N C -1.266 174.107 175.510 -0.228 0.000 1.028 267 N CA -0.350 52.600 53.050 -0.167 0.000 0.906 267 N CB 0.638 39.085 38.487 -0.067 0.000 1.131 267 N HN 0.307 nan 8.380 nan 0.000 0.509 268 K N 3.060 123.248 120.400 -0.354 0.000 2.290 268 K HA 0.107 4.427 4.320 -0.000 0.000 0.250 268 K C -0.773 175.584 176.600 -0.406 0.000 1.092 268 K CA -0.669 55.378 56.287 -0.399 0.000 1.006 268 K CB 0.072 32.224 32.500 -0.581 0.000 1.549 268 K HN 0.428 nan 8.250 nan 0.000 0.436 269 D N 3.275 123.496 120.400 -0.297 0.000 2.347 269 D HA 0.095 4.735 4.640 -0.000 0.000 0.235 269 D C -0.726 175.443 176.300 -0.218 0.000 1.149 269 D CA -0.432 53.404 54.000 -0.274 0.000 0.850 269 D CB 0.692 41.388 40.800 -0.175 0.000 1.061 269 D HN 0.255 nan 8.370 nan 0.000 0.487 270 N N 1.352 119.897 118.700 -0.258 0.000 2.515 270 N HA 0.199 4.939 4.740 -0.000 0.000 0.279 270 N C 1.481 176.998 175.510 0.011 0.000 1.164 270 N CA -0.452 52.538 53.050 -0.101 0.000 0.982 270 N CB 1.487 39.949 38.487 -0.041 0.000 1.170 270 N HN 0.662 nan 8.380 nan 0.000 0.474 271 G N -0.248 108.576 108.800 0.039 0.000 2.601 271 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 271 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 271 G C 1.240 176.203 174.900 0.104 0.000 1.132 271 G CA 1.478 46.610 45.100 0.054 0.000 0.761 271 G HN 0.679 nan 8.290 nan 0.000 0.550 272 T N -3.372 111.300 114.554 0.197 0.000 3.045 272 T HA 0.249 4.599 4.350 -0.000 0.000 0.239 272 T C 0.533 175.481 174.700 0.413 0.000 1.008 272 T CA 0.527 62.792 62.100 0.275 0.000 1.143 272 T CB 0.062 69.117 68.868 0.311 0.000 0.894 272 T HN 0.797 nan 8.240 nan 0.000 0.451 273 W N 0.974 122.269 121.300 -0.008 0.000 3.827 273 W HA 0.601 5.261 4.660 -0.000 0.000 0.307 273 W C -1.520 174.991 176.519 -0.014 0.000 1.204 273 W CA -1.108 56.235 57.345 -0.004 0.000 1.250 273 W CB 0.397 29.862 29.460 0.008 0.000 1.281 273 W HN -0.130 nan 8.180 nan 0.000 0.494 274 T N 3.804 118.252 114.554 -0.176 0.000 2.932 274 T HA 0.092 4.441 4.350 -0.000 0.000 0.312 274 T C -0.584 173.830 174.700 -0.476 0.000 1.071 274 T CA 0.345 62.252 62.100 -0.322 0.000 1.128 274 T CB 1.098 69.861 68.868 -0.175 0.000 0.984 274 T HN 0.538 nan 8.240 nan 0.000 0.549 275 Q N 2.031 121.547 119.800 -0.474 0.000 2.295 275 Q HA 0.387 4.727 4.340 -0.000 0.000 0.259 275 Q C -1.496 174.384 176.000 -0.200 0.000 0.966 275 Q CA -0.462 55.143 55.803 -0.329 0.000 0.763 275 Q CB 0.810 29.280 28.738 -0.447 0.000 1.283 275 Q HN 0.585 nan 8.270 nan 0.000 0.445 276 L N 3.816 124.934 121.223 -0.175 0.000 2.260 276 L HA 0.424 4.763 4.340 -0.000 0.000 0.289 276 L C -0.810 176.161 176.870 0.169 0.000 1.057 276 L CA -0.421 54.144 54.840 -0.458 0.000 0.811 276 L CB 0.305 41.737 42.059 -1.045 0.000 1.184 276 L HN 0.494 nan 8.230 nan 0.000 0.429 277 W N 4.587 125.903 121.300 0.025 0.000 2.551 277 W HA 0.583 5.243 4.660 0.000 0.000 0.330 277 W C -0.697 176.171 176.519 0.581 0.000 1.063 277 W CA -0.689 56.837 57.345 0.302 0.000 1.222 277 W CB 1.458 31.008 29.460 0.150 0.000 1.349 277 W HN 0.133 nan 8.180 nan 0.000 0.536 278 L N 3.556 125.168 121.223 0.649 0.000 2.446 278 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 278 L C -1.159 175.880 176.870 0.281 0.000 0.975 278 L CA -0.606 54.544 54.840 0.516 0.000 0.848 278 L CB 1.382 43.828 42.059 0.644 0.000 1.225 278 L HN 0.111 nan 8.230 nan 0.000 0.410 279 V N 3.720 123.714 119.914 0.133 0.000 2.427 279 V HA 0.882 5.002 4.120 -0.000 0.000 0.286 279 V C 0.119 176.134 176.094 -0.132 0.000 1.034 279 V CA -0.070 62.230 62.300 -0.001 0.000 0.893 279 V CB 1.411 33.213 31.823 -0.035 0.000 0.982 279 V HN 0.906 nan 8.190 nan 0.000 0.452 280 S N 2.224 117.891 115.700 -0.055 0.000 2.705 280 S HA 0.534 5.004 4.470 -0.000 0.000 0.280 280 S C -1.129 173.451 174.600 -0.033 0.000 1.174 280 S CA -1.081 57.079 58.200 -0.068 0.000 0.823 280 S CB 1.656 64.877 63.200 0.034 0.000 1.162 280 S HN 0.522 nan 8.310 nan 0.000 0.487 281 D N 0.606 120.984 120.400 -0.036 0.000 2.378 281 D HA 0.213 4.852 4.640 -0.000 0.000 0.238 281 D C -0.834 175.391 176.300 -0.125 0.000 1.180 281 D CA 0.542 54.484 54.000 -0.096 0.000 0.895 281 D CB 0.084 40.800 40.800 -0.141 0.000 1.192 281 D HN 0.547 nan 8.370 nan 0.000 0.438 282 Y N 1.046 121.139 120.300 -0.344 0.000 2.360 282 Y HA 0.248 4.798 4.550 -0.000 0.000 0.337 282 Y C -0.569 175.036 175.900 -0.492 0.000 1.039 282 Y CA -0.502 57.434 58.100 -0.274 0.000 1.109 282 Y CB 0.989 39.376 38.460 -0.122 0.000 1.201 282 Y HN 0.293 nan 8.280 nan 0.000 0.458 283 H N 5.833 124.484 119.070 -0.698 0.000 2.761 283 H HA 0.133 4.689 4.556 -0.000 0.000 0.263 283 H C 0.772 175.637 175.328 -0.772 0.000 1.292 283 H CA -0.225 55.494 56.048 -0.549 0.000 1.540 283 H CB 1.234 30.873 29.762 -0.206 0.000 1.569 283 H HN 0.974 nan 8.280 nan 0.000 0.510 284 E N 1.385 121.005 120.200 -0.966 0.000 2.197 284 E HA -0.283 4.066 4.350 -0.000 0.000 0.205 284 E C 1.064 177.589 176.600 -0.124 0.000 1.029 284 E CA 1.438 57.521 56.400 -0.527 0.000 0.828 284 E CB 0.217 29.781 29.700 -0.227 0.000 0.737 284 E HN 0.541 nan 8.360 nan 0.000 0.464 285 H N -0.618 118.439 119.070 -0.023 0.000 2.422 285 H HA -0.029 4.527 4.556 -0.000 0.000 0.298 285 H C 1.484 176.869 175.328 0.095 0.000 1.098 285 H CA 1.297 57.412 56.048 0.111 0.000 1.315 285 H CB -0.323 29.542 29.762 0.172 0.000 1.382 285 H HN 0.405 nan 8.280 nan 0.000 0.523 286 G N -0.309 108.587 108.800 0.161 0.000 2.527 286 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.227 286 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.227 286 G C 0.051 175.024 174.900 0.122 0.000 1.291 286 G CA 0.217 45.392 45.100 0.125 0.000 0.904 286 G HN 0.660 nan 8.290 nan 0.000 0.577 287 S N -0.423 115.355 115.700 0.131 0.000 2.600 287 S HA 0.477 4.946 4.470 -0.000 0.000 0.265 287 S C 1.516 176.199 174.600 0.139 0.000 1.325 287 S CA 0.357 58.635 58.200 0.129 0.000 1.002 287 S CB 1.571 64.871 63.200 0.167 0.000 0.921 287 S HN 1.889 nan 8.310 nan 0.000 0.554 288 L N 1.044 122.333 121.223 0.109 0.000 2.079 288 L HA 0.027 4.366 4.340 -0.000 0.000 0.210 288 L C 1.911 178.869 176.870 0.147 0.000 1.081 288 L CA 1.662 56.564 54.840 0.103 0.000 0.752 288 L CB -1.352 40.764 42.059 0.094 0.000 0.896 288 L HN 0.851 nan 8.230 nan 0.000 0.433 289 F N 0.433 120.391 119.950 0.012 0.000 2.069 289 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 289 F C 2.236 177.914 175.800 -0.204 0.000 1.113 289 F CA 2.156 60.089 58.000 -0.112 0.000 1.214 289 F CB -0.375 38.602 39.000 -0.038 0.000 0.978 289 F HN 0.194 nan 8.300 nan 0.000 0.474 290 D N -0.888 119.552 120.400 0.067 0.000 2.117 290 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 290 D C 2.014 178.224 176.300 -0.150 0.000 0.987 290 D CA 1.523 55.482 54.000 -0.068 0.000 0.829 290 D CB -0.747 40.105 40.800 0.087 0.000 0.961 290 D HN 0.419 nan 8.370 nan 0.000 0.460 291 Y N 1.113 121.326 120.300 -0.145 0.000 2.114 291 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 291 Y C 2.084 177.895 175.900 -0.149 0.000 1.143 291 Y CA 1.123 59.160 58.100 -0.104 0.000 1.135 291 Y CB -0.212 38.202 38.460 -0.078 0.000 0.980 291 Y HN -0.126 nan 8.280 nan 0.000 0.499 292 L N 0.843 122.042 121.223 -0.039 0.000 2.265 292 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 292 L C 1.963 178.644 176.870 -0.315 0.000 1.117 292 L CA 1.321 56.092 54.840 -0.115 0.000 0.782 292 L CB -1.292 40.773 42.059 0.009 0.000 0.914 292 L HN 0.384 nan 8.230 nan 0.000 0.441 293 N N -0.944 117.408 118.700 -0.580 0.000 2.300 293 N HA -0.116 4.624 4.740 -0.000 0.000 0.179 293 N C 1.941 177.213 175.510 -0.396 0.000 1.016 293 N CA 0.389 53.112 53.050 -0.546 0.000 0.876 293 N CB 0.216 38.266 38.487 -0.730 0.000 0.979 293 N HN 0.181 nan 8.380 nan 0.000 0.432 294 R N 0.170 120.368 120.500 -0.503 0.000 2.080 294 R HA 0.048 4.387 4.340 -0.000 0.000 0.222 294 R C -0.198 175.634 176.300 -0.781 0.000 1.107 294 R CA 0.951 56.631 56.100 -0.700 0.000 0.980 294 R CB -0.046 29.665 30.300 -0.983 0.000 0.879 294 R HN 0.115 nan 8.270 nan 0.000 0.439 295 Y N -0.695 119.341 120.300 -0.439 0.000 2.562 295 Y HA 0.307 4.857 4.550 -0.001 0.000 0.343 295 Y C 0.580 176.282 175.900 -0.330 0.000 1.025 295 Y CA -1.037 56.807 58.100 -0.428 0.000 1.082 295 Y CB 1.530 39.590 38.460 -0.667 0.000 1.264 295 Y HN -0.101 nan 8.280 nan 0.000 0.478 296 T N -1.368 113.114 114.554 -0.120 0.000 2.897 296 T HA 0.745 5.094 4.350 -0.000 0.000 0.278 296 T C -0.735 173.888 174.700 -0.129 0.000 0.981 296 T CA -0.713 61.260 62.100 -0.212 0.000 0.973 296 T CB 1.707 70.301 68.868 -0.457 0.000 1.092 296 T HN 0.569 nan 8.240 nan 0.000 0.543 297 V N -0.809 119.034 119.914 -0.118 0.000 3.130 297 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 297 V C -0.147 175.889 176.094 -0.096 0.000 1.158 297 V CA -0.591 61.660 62.300 -0.080 0.000 1.029 297 V CB 2.394 34.196 31.823 -0.034 0.000 1.057 297 V HN 1.210 nan 8.190 nan 0.000 0.436 298 T N 2.137 116.638 114.554 -0.088 0.000 2.874 298 T HA 0.313 4.662 4.350 -0.000 0.000 0.281 298 T C 1.028 175.667 174.700 -0.102 0.000 0.994 298 T CA 0.113 62.161 62.100 -0.086 0.000 1.015 298 T CB 1.661 70.482 68.868 -0.078 0.000 1.028 298 T HN 0.532 nan 8.240 nan 0.000 0.523 299 V N 1.565 121.419 119.914 -0.100 0.000 2.332 299 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 299 V C 2.515 178.537 176.094 -0.120 0.000 1.055 299 V CA 2.124 64.352 62.300 -0.120 0.000 1.038 299 V CB -0.547 31.216 31.823 -0.101 0.000 0.651 299 V HN 0.919 nan 8.190 nan 0.000 0.450 300 E N 0.079 120.220 120.200 -0.097 0.000 2.077 300 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 300 E C 2.279 178.817 176.600 -0.104 0.000 0.989 300 E CA 1.331 57.675 56.400 -0.093 0.000 0.800 300 E CB -0.445 29.210 29.700 -0.075 0.000 0.746 300 E HN 0.582 nan 8.360 nan 0.000 0.452 301 G N 1.340 110.080 108.800 -0.099 0.000 2.422 301 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 301 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 301 G C 1.546 176.371 174.900 -0.125 0.000 1.146 301 G CA 0.907 45.948 45.100 -0.099 0.000 0.769 301 G HN 0.308 nan 8.290 nan 0.000 0.547 302 M N 0.067 119.580 119.600 -0.145 0.000 2.067 302 M HA 0.009 4.488 4.480 -0.000 0.000 0.260 302 M C 2.487 178.648 176.300 -0.232 0.000 1.069 302 M CA 1.516 56.700 55.300 -0.194 0.000 1.117 302 M CB -0.231 32.234 32.600 -0.226 0.000 1.334 302 M HN 0.234 nan 8.290 nan 0.000 0.407 303 I N 0.318 120.766 120.570 -0.204 0.000 2.226 303 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 303 I C 2.408 178.418 176.117 -0.178 0.000 1.100 303 I CA 1.164 62.342 61.300 -0.202 0.000 1.374 303 I CB -0.626 37.283 38.000 -0.152 0.000 1.057 303 I HN 0.307 nan 8.210 nan 0.000 0.413 304 K N 0.943 121.255 120.400 -0.147 0.000 1.991 304 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 304 K C 2.167 178.678 176.600 -0.148 0.000 1.049 304 K CA 1.462 57.672 56.287 -0.129 0.000 0.932 304 K CB -0.622 31.807 32.500 -0.118 0.000 0.717 304 K HN 0.318 nan 8.250 nan 0.000 0.441 305 L N 0.643 121.761 121.223 -0.174 0.000 1.990 305 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 305 L C 2.714 179.476 176.870 -0.180 0.000 1.072 305 L CA 1.577 56.311 54.840 -0.177 0.000 0.755 305 L CB -0.712 41.242 42.059 -0.175 0.000 0.889 305 L HN 0.217 nan 8.230 nan 0.000 0.432 306 A N -0.412 122.222 122.820 -0.310 0.000 1.898 306 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 306 A C 2.312 179.755 177.584 -0.234 0.000 1.181 306 A CA 1.304 53.025 52.037 -0.527 0.000 0.620 306 A CB -0.682 17.677 19.000 -1.068 0.000 0.819 306 A HN 0.384 nan 8.150 nan 0.000 0.442 307 L N 0.489 121.607 121.223 -0.175 0.000 1.989 307 L HA -0.214 4.125 4.340 -0.000 0.000 0.211 307 L C 2.985 179.849 176.870 -0.011 0.000 1.071 307 L CA 2.247 57.047 54.840 -0.067 0.000 0.749 307 L CB -0.364 41.652 42.059 -0.071 0.000 0.890 307 L HN 0.610 nan 8.230 nan 0.000 0.431 308 S N -2.113 113.568 115.700 -0.033 0.000 2.382 308 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 308 S C 1.788 176.400 174.600 0.020 0.000 1.027 308 S CA 1.565 59.762 58.200 -0.005 0.000 0.991 308 S CB -0.852 62.325 63.200 -0.038 0.000 0.823 308 S HN 0.447 nan 8.310 nan 0.000 0.469 309 T N 2.755 117.328 114.554 0.032 0.000 2.708 309 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 309 T C 2.227 176.975 174.700 0.080 0.000 1.037 309 T CA 1.460 63.604 62.100 0.073 0.000 1.146 309 T CB -0.838 68.133 68.868 0.172 0.000 0.865 309 T HN 0.638 nan 8.240 nan 0.000 0.435 310 A N 1.196 124.105 122.820 0.148 0.000 1.933 310 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 310 A C 2.593 180.196 177.584 0.031 0.000 1.175 310 A CA 1.873 53.975 52.037 0.109 0.000 0.628 310 A CB -0.750 18.363 19.000 0.188 0.000 0.814 310 A HN 0.441 nan 8.150 nan 0.000 0.444 311 S N -0.386 115.340 115.700 0.044 0.000 2.368 311 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 311 S C 2.078 176.650 174.600 -0.048 0.000 1.029 311 S CA 1.024 59.252 58.200 0.047 0.000 0.988 311 S CB -0.617 62.653 63.200 0.118 0.000 0.838 311 S HN 0.757 nan 8.310 nan 0.000 0.462 312 G N 1.792 110.560 108.800 -0.055 0.000 2.433 312 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.216 312 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.216 312 G C 1.390 176.204 174.900 -0.143 0.000 1.186 312 G CA 0.870 45.889 45.100 -0.135 0.000 0.779 312 G HN 0.411 nan 8.290 nan 0.000 0.543 313 L N 1.370 122.508 121.223 -0.141 0.000 2.083 313 L HA 0.180 4.520 4.340 -0.000 0.000 0.209 313 L C 3.016 179.677 176.870 -0.348 0.000 1.083 313 L CA 2.052 56.730 54.840 -0.269 0.000 0.752 313 L CB -0.639 41.245 42.059 -0.291 0.000 0.899 313 L HN 0.236 nan 8.230 nan 0.000 0.433 314 A N -1.870 120.840 122.820 -0.182 0.000 1.969 314 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 314 A C 2.361 179.921 177.584 -0.040 0.000 1.169 314 A CA 1.539 53.523 52.037 -0.088 0.000 0.635 314 A CB -0.971 18.028 19.000 -0.002 0.000 0.810 314 A HN 0.703 nan 8.150 nan 0.000 0.445 315 H N -0.143 118.809 119.070 -0.196 0.000 2.363 315 H HA 0.005 4.561 4.556 -0.001 0.000 0.301 315 H C 1.943 177.216 175.328 -0.091 0.000 1.074 315 H CA 1.554 57.478 56.048 -0.206 0.000 1.354 315 H CB -0.061 29.335 29.762 -0.610 0.000 1.397 315 H HN 0.410 nan 8.280 nan 0.000 0.516 316 L N 0.002 121.173 121.223 -0.085 0.000 1.989 316 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 316 L C 2.449 179.386 176.870 0.113 0.000 1.071 316 L CA 1.608 56.442 54.840 -0.010 0.000 0.749 316 L CB -0.788 41.300 42.059 0.048 0.000 0.890 316 L HN 0.461 nan 8.230 nan 0.000 0.431 317 H N -1.477 117.618 119.070 0.041 0.000 2.543 317 H HA -0.075 4.481 4.556 -0.001 0.000 0.286 317 H C 1.080 176.470 175.328 0.104 0.000 1.037 317 H CA -0.187 55.932 56.048 0.118 0.000 1.250 317 H CB 0.123 29.940 29.762 0.092 0.000 1.373 317 H HN 0.270 nan 8.280 nan 0.000 0.580 318 M N 1.648 121.317 119.600 0.115 0.000 2.233 318 M HA 0.075 4.554 4.480 -0.000 0.000 0.355 318 M C -0.311 175.979 176.300 -0.017 0.000 1.191 318 M CA -0.229 55.097 55.300 0.044 0.000 1.101 318 M CB 1.131 33.725 32.600 -0.011 0.000 1.592 318 M HN 0.049 nan 8.290 nan 0.000 0.461 319 E N 5.121 125.324 120.200 0.005 0.000 2.167 319 E HA 0.370 4.720 4.350 -0.000 0.000 0.284 319 E C -1.494 175.086 176.600 -0.034 0.000 1.016 319 E CA -0.343 56.035 56.400 -0.037 0.000 0.817 319 E CB 0.811 30.484 29.700 -0.045 0.000 1.080 319 E HN 0.658 nan 8.360 nan 0.000 0.397 320 I N 5.314 125.857 120.570 -0.046 0.000 2.355 320 I HA 0.202 4.371 4.170 -0.000 0.000 0.288 320 I C -0.169 175.939 176.117 -0.016 0.000 0.999 320 I CA -0.987 60.302 61.300 -0.019 0.000 1.163 320 I CB 1.629 39.626 38.000 -0.006 0.000 1.316 320 I HN 0.317 nan 8.210 nan 0.000 0.454 321 V N 5.508 125.417 119.914 -0.009 0.000 2.924 321 V HA 0.665 4.784 4.120 -0.000 0.000 0.305 321 V C 0.843 176.936 176.094 -0.001 0.000 1.073 321 V CA 0.402 62.695 62.300 -0.012 0.000 1.098 321 V CB 0.782 32.600 31.823 -0.009 0.000 1.000 321 V HN 1.091 nan 8.190 nan 0.000 0.484 322 G N 3.056 111.853 108.800 -0.006 0.000 2.541 322 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 322 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 322 G C 0.280 175.181 174.900 0.002 0.000 1.286 322 G CA -0.153 44.948 45.100 0.002 0.000 0.894 322 G HN 0.718 nan 8.290 nan 0.000 0.575 323 T N 0.212 114.769 114.554 0.006 0.000 2.652 323 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 323 T C 2.092 176.800 174.700 0.014 0.000 1.039 323 T CA 2.232 64.335 62.100 0.005 0.000 1.153 323 T CB -0.236 68.636 68.868 0.007 0.000 0.863 323 T HN 0.533 nan 8.240 nan 0.000 0.428 324 Q N 0.912 120.728 119.800 0.027 0.000 2.329 324 Q HA 0.221 4.561 4.340 -0.000 0.000 0.208 324 Q C 1.304 177.332 176.000 0.047 0.000 0.934 324 Q CA -0.506 55.324 55.803 0.045 0.000 0.951 324 Q CB -0.058 28.718 28.738 0.062 0.000 1.017 324 Q HN 0.489 nan 8.270 nan 0.000 0.490 325 G N 1.884 110.699 108.800 0.024 0.000 2.466 325 G HA2 0.058 4.017 3.960 -0.000 0.000 0.279 325 G HA3 0.058 4.017 3.960 -0.000 0.000 0.279 325 G C -0.227 174.674 174.900 0.001 0.000 1.410 325 G CA -0.195 44.911 45.100 0.011 0.000 1.065 325 G HN 0.198 nan 8.290 nan 0.000 0.547 326 K N -0.482 119.900 120.400 -0.029 0.000 2.663 326 K HA 0.151 4.471 4.320 -0.000 0.000 0.267 326 K C -3.224 173.328 176.600 -0.081 0.000 1.004 326 K CA -1.088 55.168 56.287 -0.051 0.000 0.947 326 K CB 2.351 34.821 32.500 -0.050 0.000 1.372 326 K HN 0.373 nan 8.250 nan 0.000 0.411 327 P HA 0.198 nan 4.420 nan 0.000 0.276 327 P C -0.607 176.624 177.300 -0.115 0.000 1.252 327 P CA -0.425 62.595 63.100 -0.134 0.000 0.802 327 P CB 1.091 32.697 31.700 -0.156 0.000 1.035 328 A N 1.804 124.544 122.820 -0.134 0.000 2.407 328 A HA 0.496 4.816 4.320 -0.000 0.000 0.248 328 A C 0.242 177.832 177.584 0.010 0.000 1.082 328 A CA -0.218 51.809 52.037 -0.017 0.000 0.785 328 A CB -0.486 18.549 19.000 0.057 0.000 1.020 328 A HN 0.488 nan 8.150 nan 0.000 0.489 329 I N 0.671 121.388 120.570 0.246 0.000 2.647 329 I HA 0.554 4.724 4.170 -0.000 0.000 0.295 329 I C 0.176 176.551 176.117 0.431 0.000 1.078 329 I CA -0.534 60.936 61.300 0.284 0.000 1.048 329 I CB 2.276 40.328 38.000 0.088 0.000 1.239 329 I HN 0.706 nan 8.210 nan 0.000 0.421 330 A N 3.218 126.226 122.820 0.312 0.000 2.318 330 A HA 0.436 4.756 4.320 -0.000 0.000 0.324 330 A C 0.098 177.758 177.584 0.126 0.000 1.170 330 A CA -0.360 51.761 52.037 0.140 0.000 0.810 330 A CB 0.697 19.608 19.000 -0.147 0.000 1.198 330 A HN 0.922 nan 8.150 nan 0.000 0.484 331 H N 1.588 120.727 119.070 0.114 0.000 2.261 331 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 331 H C 1.032 176.380 175.328 0.034 0.000 1.067 331 H CA 2.655 58.736 56.048 0.053 0.000 1.297 331 H CB 0.048 29.846 29.762 0.060 0.000 1.377 331 H HN 0.797 nan 8.280 nan 0.000 0.492 332 R N -1.476 119.161 120.500 0.227 0.000 3.489 332 R HA -0.171 4.169 4.340 -0.000 0.000 0.489 332 R C -0.602 175.814 176.300 0.193 0.000 0.770 332 R CA 1.089 57.291 56.100 0.169 0.000 1.404 332 R CB -1.899 28.443 30.300 0.070 0.000 2.091 332 R HN 0.492 nan 8.270 nan 0.000 0.456 333 D N 0.496 121.119 120.400 0.372 0.000 3.007 333 D HA 0.250 4.890 4.640 -0.000 0.000 0.363 333 D C -0.414 176.046 176.300 0.265 0.000 1.474 333 D CA -0.198 53.964 54.000 0.270 0.000 0.767 333 D CB 0.351 41.223 40.800 0.119 0.000 1.227 333 D HN 0.091 nan 8.370 nan 0.000 0.471 334 L N 1.729 123.031 121.223 0.132 0.000 2.453 334 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 334 L C -0.088 176.598 176.870 -0.308 0.000 1.182 334 L CA 0.645 55.355 54.840 -0.216 0.000 0.858 334 L CB 0.317 42.281 42.059 -0.159 0.000 1.120 334 L HN 0.203 nan 8.230 nan 0.000 0.474 335 K N 0.013 120.195 120.400 -0.364 0.000 2.736 335 K HA 0.217 4.537 4.320 -0.000 0.000 0.290 335 K C 0.182 176.675 176.600 -0.178 0.000 1.033 335 K CA -0.594 55.289 56.287 -0.674 0.000 0.852 335 K CB 0.637 32.441 32.500 -1.160 0.000 1.494 335 K HN 0.175 nan 8.250 nan 0.000 0.378 336 S N 0.497 116.239 115.700 0.069 0.000 2.380 336 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 336 S C 1.126 175.830 174.600 0.172 0.000 1.043 336 S CA 1.833 60.184 58.200 0.252 0.000 1.038 336 S CB -0.430 63.088 63.200 0.531 0.000 0.872 336 S HN 0.564 nan 8.310 nan 0.000 0.456 337 K N 0.889 121.335 120.400 0.076 0.000 2.439 337 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 337 K C 0.364 176.983 176.600 0.031 0.000 1.041 337 K CA 0.534 56.836 56.287 0.025 0.000 0.970 337 K CB -0.037 32.393 32.500 -0.116 0.000 0.773 337 K HN 0.174 nan 8.250 nan 0.000 0.479 338 N N 0.471 119.176 118.700 0.009 0.000 2.275 338 N HA 0.210 4.950 4.740 -0.000 0.000 0.236 338 N C -0.802 174.718 175.510 0.017 0.000 1.154 338 N CA 0.141 53.210 53.050 0.032 0.000 0.866 338 N CB 0.708 39.229 38.487 0.057 0.000 1.093 338 N HN 0.056 nan 8.380 nan 0.000 0.515 339 I N 0.921 121.505 120.570 0.023 0.000 2.498 339 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 339 I C -0.566 175.558 176.117 0.010 0.000 1.032 339 I CA -0.680 60.623 61.300 0.006 0.000 1.073 339 I CB 2.252 40.254 38.000 0.003 0.000 1.251 339 I HN -0.314 nan 8.210 nan 0.000 0.426 340 L N 6.066 127.274 121.223 -0.026 0.000 2.331 340 L HA 0.641 4.981 4.340 -0.000 0.000 0.275 340 L C -0.442 176.327 176.870 -0.167 0.000 1.022 340 L CA -1.054 53.751 54.840 -0.058 0.000 0.812 340 L CB 2.163 44.199 42.059 -0.038 0.000 1.257 340 L HN 0.341 nan 8.230 nan 0.000 0.435 341 V N 2.680 122.491 119.914 -0.171 0.000 2.378 341 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 341 V C -0.016 175.978 176.094 -0.166 0.000 1.016 341 V CA -0.620 61.520 62.300 -0.267 0.000 0.840 341 V CB 1.303 32.811 31.823 -0.525 0.000 0.994 341 V HN 0.710 nan 8.190 nan 0.000 0.431 342 K N 4.190 124.452 120.400 -0.230 0.000 2.156 342 K HA 0.284 4.604 4.320 -0.000 0.000 0.242 342 K C 0.875 177.534 176.600 0.099 0.000 1.033 342 K CA -0.284 55.958 56.287 -0.075 0.000 0.878 342 K CB 0.633 33.076 32.500 -0.094 0.000 1.057 342 K HN 0.642 nan 8.250 nan 0.000 0.505 343 K N 1.048 121.500 120.400 0.086 0.000 2.283 343 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 343 K C 1.067 177.706 176.600 0.065 0.000 1.048 343 K CA 1.010 57.335 56.287 0.064 0.000 0.948 343 K CB -0.116 32.370 32.500 -0.022 0.000 0.742 343 K HN 0.504 nan 8.250 nan 0.000 0.458 344 N N 0.135 118.849 118.700 0.022 0.000 2.362 344 N HA -0.010 4.730 4.740 -0.000 0.000 0.211 344 N C 0.746 176.231 175.510 -0.041 0.000 1.170 344 N CA 0.810 53.855 53.050 -0.007 0.000 0.828 344 N CB 0.260 38.737 38.487 -0.017 0.000 1.034 344 N HN 0.195 nan 8.380 nan 0.000 0.475 345 G N -1.234 107.531 108.800 -0.058 0.000 2.168 345 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 345 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 345 G C 0.079 174.866 174.900 -0.188 0.000 0.977 345 G CA 0.824 45.835 45.100 -0.148 0.000 0.659 345 G HN 0.524 nan 8.290 nan 0.000 0.533 346 T N -0.488 113.973 114.554 -0.155 0.000 2.936 346 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 346 T C 0.341 174.932 174.700 -0.181 0.000 1.003 346 T CA 0.172 62.185 62.100 -0.145 0.000 1.005 346 T CB 1.808 70.618 68.868 -0.098 0.000 1.097 346 T HN 0.383 nan 8.240 nan 0.000 0.532 347 C N 1.464 120.678 119.300 -0.144 0.000 2.595 347 C HA 0.875 5.334 4.460 -0.000 0.000 0.338 347 C C -0.036 174.893 174.990 -0.101 0.000 1.219 347 C CA -0.969 57.963 59.018 -0.144 0.000 1.811 347 C CB 0.405 28.084 27.740 -0.102 0.000 2.313 347 C HN 1.113 nan 8.230 nan 0.000 0.499 348 C N 1.195 120.435 119.300 -0.101 0.000 2.782 348 C HA 0.678 5.138 4.460 -0.000 0.000 0.328 348 C C -0.818 174.172 174.990 -0.000 0.000 1.145 348 C CA -0.755 58.245 59.018 -0.030 0.000 1.358 348 C CB -0.355 27.365 27.740 -0.033 0.000 1.841 348 C HN 0.719 nan 8.230 nan 0.000 0.477 349 I N 2.764 123.354 120.570 0.033 0.000 2.575 349 I HA 0.569 4.739 4.170 -0.000 0.000 0.285 349 I C 0.818 177.009 176.117 0.124 0.000 1.085 349 I CA 0.587 61.907 61.300 0.032 0.000 1.403 349 I CB 0.677 38.680 38.000 0.005 0.000 1.409 349 I HN 1.124 nan 8.210 nan 0.000 0.557 350 A N 4.134 127.044 122.820 0.149 0.000 2.475 350 A HA 0.560 4.880 4.320 -0.000 0.000 0.281 350 A C -0.315 177.432 177.584 0.272 0.000 1.263 350 A CA -0.449 51.720 52.037 0.220 0.000 0.776 350 A CB 0.881 19.991 19.000 0.183 0.000 1.347 350 A HN 0.764 nan 8.150 nan 0.000 0.443 351 D N -0.755 119.776 120.400 0.218 0.000 3.508 351 D HA -0.116 4.524 4.640 -0.000 0.000 0.232 351 D C -0.330 175.949 176.300 -0.035 0.000 1.131 351 D CA 0.590 54.666 54.000 0.127 0.000 1.040 351 D CB -0.752 40.109 40.800 0.102 0.000 0.879 351 D HN 0.472 nan 8.370 nan 0.000 0.407 352 L N 1.317 122.473 121.223 -0.111 0.000 2.783 352 L HA 0.228 4.568 4.340 -0.000 0.000 0.236 352 L C 2.403 179.113 176.870 -0.267 0.000 1.225 352 L CA 0.314 54.974 54.840 -0.300 0.000 1.026 352 L CB 0.214 42.045 42.059 -0.381 0.000 1.314 352 L HN 0.364 nan 8.230 nan 0.000 0.489 353 G N 0.110 108.795 108.800 -0.192 0.000 2.498 353 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 353 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 353 G C 1.237 176.047 174.900 -0.150 0.000 1.119 353 G CA 0.428 45.439 45.100 -0.149 0.000 0.766 353 G HN 0.404 nan 8.290 nan 0.000 0.552 354 L N 0.104 121.209 121.223 -0.196 0.000 3.016 354 L HA 0.420 4.760 4.340 -0.000 0.000 0.267 354 L C 1.328 178.091 176.870 -0.177 0.000 1.182 354 L CA -0.578 54.172 54.840 -0.149 0.000 0.997 354 L CB 0.509 42.503 42.059 -0.108 0.000 1.354 354 L HN 0.148 nan 8.230 nan 0.000 0.569 355 A N 1.163 123.846 122.820 -0.230 0.000 2.483 355 A HA 0.422 4.742 4.320 -0.000 0.000 0.238 355 A C 0.056 177.537 177.584 -0.172 0.000 1.070 355 A CA -0.033 51.880 52.037 -0.206 0.000 0.770 355 A CB 0.324 19.191 19.000 -0.222 0.000 1.008 355 A HN 0.106 nan 8.150 nan 0.000 0.497 356 V N 0.310 120.126 119.914 -0.163 0.000 2.680 356 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 356 V C -0.088 175.986 176.094 -0.034 0.000 1.052 356 V CA -1.081 61.115 62.300 -0.172 0.000 0.908 356 V CB 1.510 33.081 31.823 -0.419 0.000 1.001 356 V HN 1.014 nan 8.190 nan 0.000 0.431 357 R N 1.952 122.404 120.500 -0.080 0.000 2.532 357 R HA 0.447 4.787 4.340 -0.000 0.000 0.295 357 R C -0.912 175.263 176.300 -0.209 0.000 0.968 357 R CA -0.620 55.409 56.100 -0.118 0.000 0.916 357 R CB 1.201 31.428 30.300 -0.121 0.000 1.124 357 R HN 1.094 nan 8.270 nan 0.000 0.463 358 H N 3.651 122.352 119.070 -0.616 0.000 2.581 358 H HA 0.168 4.724 4.556 -0.000 0.000 0.308 358 H C -1.068 174.018 175.328 -0.404 0.000 1.040 358 H CA -0.784 54.806 56.048 -0.764 0.000 1.231 358 H CB 0.976 29.818 29.762 -1.533 0.000 1.396 358 H HN 0.529 nan 8.280 nan 0.000 0.467 359 D N 4.484 124.755 120.400 -0.214 0.000 2.518 359 D HA -0.013 4.627 4.640 -0.000 0.000 0.230 359 D C 1.304 177.401 176.300 -0.338 0.000 1.138 359 D CA -0.056 53.793 54.000 -0.252 0.000 0.964 359 D CB 1.290 42.013 40.800 -0.129 0.000 1.011 359 D HN 0.667 nan 8.370 nan 0.000 0.517 360 S N 0.327 115.665 115.700 -0.602 0.000 2.465 360 S HA -0.181 4.289 4.470 -0.000 0.000 0.241 360 S C 1.801 176.265 174.600 -0.227 0.000 1.000 360 S CA 0.564 58.450 58.200 -0.524 0.000 0.964 360 S CB 0.019 62.907 63.200 -0.520 0.000 0.763 360 S HN 0.384 nan 8.310 nan 0.000 0.512 361 A N 1.298 124.009 122.820 -0.182 0.000 2.239 361 A HA 0.248 4.568 4.320 -0.000 0.000 0.209 361 A C 1.795 179.335 177.584 -0.074 0.000 1.171 361 A CA 1.051 53.024 52.037 -0.108 0.000 0.768 361 A CB -0.595 18.348 19.000 -0.095 0.000 0.790 361 A HN 0.838 nan 8.150 nan 0.000 0.478 362 T N -5.996 108.514 114.554 -0.073 0.000 3.515 362 T HA 0.132 4.482 4.350 -0.000 0.000 0.306 362 T C 0.069 174.766 174.700 -0.005 0.000 0.881 362 T CA 0.577 62.657 62.100 -0.034 0.000 0.930 362 T CB -0.259 68.591 68.868 -0.030 0.000 1.206 362 T HN 0.253 nan 8.240 nan 0.000 0.662 363 D N 2.226 122.621 120.400 -0.007 0.000 2.811 363 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 363 D C 0.093 176.469 176.300 0.126 0.000 1.157 363 D CA 1.716 55.767 54.000 0.086 0.000 0.716 363 D CB -1.137 39.715 40.800 0.085 0.000 1.077 363 D HN 0.870 nan 8.370 nan 0.000 0.428 364 T N -1.890 112.719 114.554 0.093 0.000 2.940 364 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 364 T C 0.607 175.381 174.700 0.124 0.000 1.033 364 T CA -0.932 61.221 62.100 0.088 0.000 1.033 364 T CB 2.120 71.006 68.868 0.031 0.000 1.079 364 T HN 0.150 nan 8.240 nan 0.000 0.496 365 I N 2.167 122.790 120.570 0.089 0.000 2.359 365 I HA 0.231 4.400 4.170 -0.000 0.000 0.284 365 I C -0.116 176.001 176.117 -0.000 0.000 1.018 365 I CA -0.776 60.561 61.300 0.062 0.000 1.173 365 I CB 1.327 39.404 38.000 0.128 0.000 1.326 365 I HN 0.727 nan 8.210 nan 0.000 0.462 366 D N 8.759 129.136 120.400 -0.039 0.000 2.342 366 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 366 D C -0.491 175.759 176.300 -0.083 0.000 1.278 366 D CA 0.250 54.217 54.000 -0.055 0.000 0.910 366 D CB 0.549 41.308 40.800 -0.068 0.000 1.079 366 D HN 0.360 nan 8.370 nan 0.000 0.496 367 I N 3.104 123.633 120.570 -0.070 0.000 2.411 367 I HA 0.342 4.511 4.170 -0.000 0.000 0.284 367 I C 0.457 176.537 176.117 -0.061 0.000 1.012 367 I CA -1.009 60.237 61.300 -0.091 0.000 1.119 367 I CB 1.723 39.678 38.000 -0.075 0.000 1.261 367 I HN 0.298 nan 8.210 nan 0.000 0.448 368 A N 7.509 130.289 122.820 -0.067 0.000 2.388 368 A HA 0.655 4.975 4.320 -0.000 0.000 0.257 368 A C -2.340 175.215 177.584 -0.048 0.000 1.095 368 A CA -1.062 50.947 52.037 -0.047 0.000 0.791 368 A CB -0.348 18.631 19.000 -0.035 0.000 1.029 368 A HN 0.487 nan 8.150 nan 0.000 0.489 369 P HA 0.343 nan 4.420 nan 0.000 0.276 369 P C -0.697 176.544 177.300 -0.098 0.000 1.235 369 P CA -0.215 62.838 63.100 -0.079 0.000 0.772 369 P CB 0.556 32.202 31.700 -0.090 0.000 0.871 370 N N 0.785 119.414 118.700 -0.119 0.000 2.555 370 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 370 N C 0.206 175.651 175.510 -0.108 0.000 1.135 370 N CA -0.371 52.616 53.050 -0.105 0.000 0.925 370 N CB 1.006 39.489 38.487 -0.007 0.000 1.662 370 N HN 0.354 nan 8.380 nan 0.000 0.489 371 H N 0.392 119.509 119.070 0.078 0.000 2.547 371 H HA 0.043 4.599 4.556 -0.000 0.000 0.272 371 H C 0.576 175.961 175.328 0.095 0.000 0.989 371 H CA 0.573 56.668 56.048 0.078 0.000 1.214 371 H CB 0.689 30.499 29.762 0.080 0.000 1.389 371 H HN 0.273 nan 8.280 nan 0.000 0.577 372 R N 1.068 121.687 120.500 0.197 0.000 2.457 372 R HA 0.412 4.751 4.340 -0.000 0.000 0.284 372 R C -0.837 175.535 176.300 0.121 0.000 1.024 372 R CA -0.212 55.999 56.100 0.186 0.000 1.025 372 R CB 1.334 31.769 30.300 0.225 0.000 1.063 372 R HN -0.021 nan 8.270 nan 0.000 0.493 373 V N 2.370 122.359 119.914 0.124 0.000 3.167 373 V HA 0.574 4.693 4.120 -0.000 0.000 0.310 373 V C 0.068 176.228 176.094 0.110 0.000 1.207 373 V CA -0.295 62.064 62.300 0.099 0.000 1.059 373 V CB 1.930 33.808 31.823 0.091 0.000 1.079 373 V HN 1.027 nan 8.190 nan 0.000 0.446 374 G N 1.280 110.143 108.800 0.106 0.000 2.760 374 G HA2 0.192 4.152 3.960 -0.000 0.000 0.236 374 G HA3 0.192 4.152 3.960 -0.000 0.000 0.236 374 G C 0.085 175.071 174.900 0.144 0.000 1.243 374 G CA 0.377 45.552 45.100 0.124 0.000 0.850 374 G HN 0.907 nan 8.290 nan 0.000 0.595 375 T N 1.275 115.926 114.554 0.162 0.000 2.853 375 T HA 0.097 4.447 4.350 -0.000 0.000 0.298 375 T C 1.643 176.479 174.700 0.226 0.000 0.978 375 T CA 0.015 62.232 62.100 0.195 0.000 1.152 375 T CB 1.124 70.113 68.868 0.201 0.000 0.914 375 T HN 0.555 nan 8.240 nan 0.000 0.539 376 K N 2.396 122.902 120.400 0.177 0.000 2.097 376 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 376 K C 2.437 179.122 176.600 0.142 0.000 1.049 376 K CA 1.044 57.411 56.287 0.134 0.000 0.933 376 K CB -0.007 32.541 32.500 0.080 0.000 0.717 376 K HN 0.549 nan 8.250 nan 0.000 0.442 377 R N -0.054 120.559 120.500 0.188 0.000 2.235 377 R HA -0.105 4.235 4.340 -0.000 0.000 0.213 377 R C 0.717 177.113 176.300 0.159 0.000 1.059 377 R CA 1.271 57.447 56.100 0.126 0.000 0.997 377 R CB -0.185 30.176 30.300 0.102 0.000 0.884 377 R HN 0.250 nan 8.270 nan 0.000 0.462 378 Y N 0.759 121.186 120.300 0.211 0.000 2.458 378 Y HA 0.347 4.897 4.550 -0.000 0.000 0.256 378 Y C 0.672 176.765 175.900 0.321 0.000 1.159 378 Y CA -0.459 57.805 58.100 0.275 0.000 1.261 378 Y CB 0.272 38.861 38.460 0.216 0.000 1.119 378 Y HN -0.094 nan 8.280 nan 0.000 0.524 379 M N 0.905 120.695 119.600 0.316 0.000 2.238 379 M HA 0.253 4.733 4.480 -0.000 0.000 0.350 379 M C 0.703 176.974 176.300 -0.048 0.000 1.321 379 M CA -0.222 55.171 55.300 0.155 0.000 1.097 379 M CB 0.545 33.182 32.600 0.062 0.000 1.713 379 M HN 0.233 nan 8.290 nan 0.000 0.455 380 A N 5.564 128.270 122.820 -0.191 0.000 2.406 380 A HA 0.235 4.555 4.320 -0.000 0.000 0.243 380 A C -1.796 175.482 177.584 -0.511 0.000 1.082 380 A CA -1.163 50.447 52.037 -0.712 0.000 0.786 380 A CB -0.425 18.365 19.000 -0.349 0.000 1.029 380 A HN 0.633 nan 8.150 nan 0.000 0.495 381 P HA -0.186 nan 4.420 nan 0.000 0.215 381 P C 0.751 177.932 177.300 -0.198 0.000 1.157 381 P CA 1.896 64.812 63.100 -0.306 0.000 0.874 381 P CB 0.036 31.593 31.700 -0.238 0.000 0.790 382 E N -0.916 119.176 120.200 -0.179 0.000 2.267 382 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 382 E C 1.832 178.356 176.600 -0.127 0.000 0.998 382 E CA 0.819 57.138 56.400 -0.135 0.000 0.830 382 E CB -1.161 28.459 29.700 -0.133 0.000 0.751 382 E HN 0.129 nan 8.360 nan 0.000 0.491 383 V N 0.394 120.228 119.914 -0.133 0.000 2.599 383 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 383 V C 2.028 178.077 176.094 -0.075 0.000 1.046 383 V CA 0.857 63.103 62.300 -0.090 0.000 1.065 383 V CB -0.272 31.516 31.823 -0.059 0.000 0.703 383 V HN 0.240 nan 8.190 nan 0.000 0.464 384 L N 1.169 122.331 121.223 -0.102 0.000 2.083 384 L HA -0.150 4.189 4.340 -0.000 0.000 0.209 384 L C 1.936 178.759 176.870 -0.078 0.000 1.083 384 L CA 1.904 56.690 54.840 -0.090 0.000 0.752 384 L CB -0.530 41.452 42.059 -0.128 0.000 0.899 384 L HN 0.585 nan 8.230 nan 0.000 0.433 385 D N -3.020 117.329 120.400 -0.085 0.000 2.363 385 D HA -0.063 4.577 4.640 -0.000 0.000 0.214 385 D C 0.456 176.721 176.300 -0.058 0.000 1.093 385 D CA -0.076 53.883 54.000 -0.068 0.000 0.837 385 D CB -0.047 40.710 40.800 -0.071 0.000 0.948 385 D HN 0.069 nan 8.370 nan 0.000 0.507 386 D N -0.533 119.831 120.400 -0.058 0.000 3.059 386 D HA -0.219 4.421 4.640 -0.000 0.000 0.213 386 D C 1.045 177.309 176.300 -0.060 0.000 1.144 386 D CA 1.315 55.285 54.000 -0.051 0.000 0.975 386 D CB -1.453 39.325 40.800 -0.036 0.000 1.125 386 D HN 0.501 nan 8.370 nan 0.000 0.412 387 S N -0.245 115.414 115.700 -0.069 0.000 2.527 387 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 387 S C 1.163 175.710 174.600 -0.088 0.000 0.985 387 S CA -0.265 57.894 58.200 -0.069 0.000 0.921 387 S CB 0.342 63.505 63.200 -0.062 0.000 0.772 387 S HN 0.505 nan 8.310 nan 0.000 0.529 388 I N 3.240 123.741 120.570 -0.115 0.000 2.828 388 I HA -0.073 4.097 4.170 -0.000 0.000 0.292 388 I C 0.362 176.375 176.117 -0.172 0.000 1.206 388 I CA 0.244 61.444 61.300 -0.166 0.000 1.420 388 I CB 0.164 38.025 38.000 -0.231 0.000 1.368 388 I HN 0.339 nan 8.210 nan 0.000 0.556 389 N N 7.436 126.037 118.700 -0.165 0.000 2.402 389 N HA 0.103 4.842 4.740 -0.000 0.000 0.259 389 N C 0.678 176.060 175.510 -0.213 0.000 1.167 389 N CA -0.496 52.462 53.050 -0.152 0.000 0.949 389 N CB 0.584 39.012 38.487 -0.099 0.000 1.212 389 N HN 0.719 nan 8.380 nan 0.000 0.493 390 M N 2.301 121.801 119.600 -0.167 0.000 2.682 390 M HA -0.064 4.416 4.480 -0.000 0.000 0.235 390 M C 1.739 178.077 176.300 0.064 0.000 1.114 390 M CA 0.672 55.923 55.300 -0.082 0.000 1.053 390 M CB -0.020 32.624 32.600 0.073 0.000 1.599 390 M HN 0.489 nan 8.290 nan 0.000 0.520 391 K N 0.031 120.387 120.400 -0.073 0.000 2.367 391 K HA 0.042 4.362 4.320 -0.000 0.000 0.194 391 K C -0.526 176.037 176.600 -0.061 0.000 1.027 391 K CA 0.281 56.517 56.287 -0.084 0.000 1.075 391 K CB 0.427 32.800 32.500 -0.213 0.000 0.845 391 K HN 0.367 nan 8.250 nan 0.000 0.529 392 H N -0.371 118.715 119.070 0.026 0.000 2.595 392 H HA 0.079 4.634 4.556 -0.001 0.000 0.313 392 H C -0.047 175.300 175.328 0.031 0.000 1.023 392 H CA -0.767 55.288 56.048 0.011 0.000 1.218 392 H CB 1.129 30.867 29.762 -0.040 0.000 1.403 392 H HN -0.000 nan 8.280 nan 0.000 0.477 393 F N 2.694 122.651 119.950 0.012 0.000 2.120 393 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 393 F C 2.042 177.849 175.800 0.012 0.000 1.095 393 F CA 1.568 59.552 58.000 -0.026 0.000 1.249 393 F CB 0.191 38.860 39.000 -0.552 0.000 0.995 393 F HN 0.594 nan 8.300 nan 0.000 0.480 394 E N 0.054 120.206 120.200 -0.079 0.000 2.130 394 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 394 E C 2.380 178.839 176.600 -0.235 0.000 0.998 394 E CA 1.433 57.734 56.400 -0.164 0.000 0.806 394 E CB -0.673 28.979 29.700 -0.081 0.000 0.738 394 E HN 0.390 nan 8.360 nan 0.000 0.459 395 S N 0.519 116.080 115.700 -0.232 0.000 2.383 395 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 395 S C 1.756 176.100 174.600 -0.427 0.000 1.030 395 S CA 1.124 59.128 58.200 -0.326 0.000 1.002 395 S CB -0.376 62.570 63.200 -0.425 0.000 0.829 395 S HN 0.209 nan 8.310 nan 0.000 0.467 396 F N 1.734 121.470 119.950 -0.356 0.000 2.146 396 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 396 F C 2.261 177.818 175.800 -0.406 0.000 1.096 396 F CA 0.820 58.592 58.000 -0.380 0.000 1.275 396 F CB -0.393 38.295 39.000 -0.520 0.000 1.008 396 F HN 0.080 nan 8.300 nan 0.000 0.480 397 K N 0.135 120.260 120.400 -0.458 0.000 2.057 397 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 397 K C 2.108 178.623 176.600 -0.141 0.000 1.049 397 K CA 1.315 57.261 56.287 -0.569 0.000 0.931 397 K CB -0.262 31.816 32.500 -0.703 0.000 0.714 397 K HN 0.188 nan 8.250 nan 0.000 0.440 398 R N 0.521 120.953 120.500 -0.114 0.000 2.120 398 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 398 R C 2.350 178.684 176.300 0.056 0.000 1.123 398 R CA 1.197 57.293 56.100 -0.007 0.000 0.975 398 R CB -0.316 29.965 30.300 -0.031 0.000 0.866 398 R HN 0.198 nan 8.270 nan 0.000 0.446 399 A N 1.223 124.052 122.820 0.015 0.000 1.930 399 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 399 A C 1.471 179.170 177.584 0.192 0.000 1.175 399 A CA 1.495 53.580 52.037 0.080 0.000 0.627 399 A CB -0.221 18.791 19.000 0.020 0.000 0.815 399 A HN 0.126 nan 8.150 nan 0.000 0.443 400 D N 0.220 120.726 120.400 0.177 0.000 2.117 400 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 400 D C 1.895 178.304 176.300 0.182 0.000 0.987 400 D CA 0.956 55.087 54.000 0.219 0.000 0.829 400 D CB -0.254 40.742 40.800 0.327 0.000 0.961 400 D HN 0.305 nan 8.370 nan 0.000 0.460 401 I N 0.569 121.244 120.570 0.176 0.000 2.208 401 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 401 I C 2.368 178.551 176.117 0.110 0.000 1.097 401 I CA 1.030 62.388 61.300 0.095 0.000 1.363 401 I CB -1.331 36.727 38.000 0.096 0.000 1.051 401 I HN 0.107 nan 8.210 nan 0.000 0.413 402 Y N 2.045 122.412 120.300 0.111 0.000 2.165 402 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 402 Y C 2.539 178.588 175.900 0.249 0.000 1.155 402 Y CA 2.073 60.299 58.100 0.209 0.000 1.164 402 Y CB -0.267 38.302 38.460 0.181 0.000 0.978 402 Y HN 0.104 nan 8.280 nan 0.000 0.513 403 A N 0.468 123.451 122.820 0.271 0.000 1.929 403 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 403 A C 2.446 180.114 177.584 0.140 0.000 1.176 403 A CA 1.534 53.725 52.037 0.258 0.000 0.628 403 A CB -0.853 18.345 19.000 0.330 0.000 0.816 403 A HN 0.666 nan 8.150 nan 0.000 0.444 404 M N -0.153 119.445 119.600 -0.004 0.000 2.159 404 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 404 M C 2.039 178.121 176.300 -0.365 0.000 1.063 404 M CA 1.739 56.919 55.300 -0.199 0.000 1.110 404 M CB -0.394 31.997 32.600 -0.347 0.000 1.374 404 M HN 0.431 nan 8.290 nan 0.000 0.411 405 G N 0.677 109.314 108.800 -0.271 0.000 2.440 405 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.218 405 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.218 405 G C 1.386 176.440 174.900 0.258 0.000 1.154 405 G CA 0.869 45.836 45.100 -0.222 0.000 0.767 405 G HN 0.473 nan 8.290 nan 0.000 0.552 406 L N 0.235 121.658 121.223 0.334 0.000 2.083 406 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 406 L C 2.977 180.127 176.870 0.467 0.000 1.083 406 L CA 0.385 55.416 54.840 0.320 0.000 0.752 406 L CB -0.572 41.452 42.059 -0.059 0.000 0.899 406 L HN 0.086 nan 8.230 nan 0.000 0.433 407 V N -0.460 119.710 119.914 0.428 0.000 2.343 407 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 407 V C 2.393 178.818 176.094 0.551 0.000 1.051 407 V CA 1.726 64.316 62.300 0.483 0.000 1.036 407 V CB -0.624 31.420 31.823 0.370 0.000 0.654 407 V HN 0.225 nan 8.190 nan 0.000 0.451 408 F N -0.997 119.071 119.950 0.197 0.000 2.202 408 F HA -0.174 4.353 4.527 -0.001 0.000 0.301 408 F C 2.149 178.048 175.800 0.166 0.000 1.082 408 F CA 0.919 58.982 58.000 0.104 0.000 1.313 408 F CB -1.157 37.850 39.000 0.011 0.000 1.024 408 F HN 0.333 nan 8.300 nan 0.000 0.495 409 W N 1.610 123.116 121.300 0.343 0.000 2.379 409 W HA -0.149 4.511 4.660 -0.001 0.000 0.307 409 W C 2.227 178.901 176.519 0.258 0.000 1.200 409 W CA 1.969 59.524 57.345 0.350 0.000 1.297 409 W CB -0.406 29.328 29.460 0.457 0.000 1.140 409 W HN 0.059 nan 8.180 nan 0.000 0.507 410 E N 0.202 120.649 120.200 0.411 0.000 2.085 410 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 410 E C 2.100 178.718 176.600 0.030 0.000 0.994 410 E CA 1.938 58.428 56.400 0.150 0.000 0.801 410 E CB -0.499 29.453 29.700 0.419 0.000 0.743 410 E HN 0.407 nan 8.360 nan 0.000 0.453 411 I N 1.068 121.687 120.570 0.082 0.000 2.163 411 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 411 I C 2.627 178.656 176.117 -0.146 0.000 1.081 411 I CA 0.912 62.206 61.300 -0.011 0.000 1.353 411 I CB -0.384 37.589 38.000 -0.044 0.000 1.054 411 I HN 0.063 nan 8.210 nan 0.000 0.407 412 A N 0.714 123.382 122.820 -0.254 0.000 1.940 412 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 412 A C 2.383 179.758 177.584 -0.348 0.000 1.176 412 A CA 1.882 53.614 52.037 -0.508 0.000 0.631 412 A CB -0.769 17.658 19.000 -0.954 0.000 0.814 412 A HN 0.361 nan 8.150 nan 0.000 0.446 413 R N -0.652 119.720 120.500 -0.212 0.000 2.200 413 R HA -0.068 4.271 4.340 -0.000 0.000 0.234 413 R C 1.356 177.622 176.300 -0.056 0.000 1.127 413 R CA 1.167 57.199 56.100 -0.113 0.000 0.989 413 R CB -0.068 29.900 30.300 -0.554 0.000 0.869 413 R HN 0.393 nan 8.270 nan 0.000 0.459 414 R N -0.900 119.552 120.500 -0.081 0.000 2.468 414 R HA 0.105 4.444 4.340 -0.000 0.000 0.280 414 R C -0.232 176.025 176.300 -0.072 0.000 0.963 414 R CA -0.149 55.925 56.100 -0.044 0.000 1.083 414 R CB 0.254 30.536 30.300 -0.031 0.000 1.200 414 R HN 0.112 nan 8.270 nan 0.000 0.541 415 C N 1.885 121.130 119.300 -0.093 0.000 2.566 415 C HA 0.274 4.733 4.460 -0.000 0.000 0.393 415 C C 0.860 175.833 174.990 -0.029 0.000 1.309 415 C CA 0.009 58.960 59.018 -0.112 0.000 1.801 415 C CB -0.024 27.594 27.740 -0.204 0.000 2.493 415 C HN 0.306 nan 8.230 nan 0.000 0.575 416 S N 6.179 121.853 115.700 -0.043 0.000 2.438 416 S HA 0.653 5.122 4.470 -0.000 0.000 0.316 416 S C -0.667 173.945 174.600 0.021 0.000 1.084 416 S CA -0.521 57.698 58.200 0.032 0.000 1.107 416 S CB 0.098 63.254 63.200 -0.073 0.000 0.981 416 S HN 0.693 nan 8.310 nan 0.000 0.466 417 I N 4.368 124.967 120.570 0.048 0.000 2.390 417 I HA 0.400 4.569 4.170 -0.000 0.000 0.283 417 I C 1.004 177.143 176.117 0.036 0.000 1.016 417 I CA -0.535 60.779 61.300 0.023 0.000 1.151 417 I CB 1.308 39.315 38.000 0.012 0.000 1.293 417 I HN 0.928 nan 8.210 nan 0.000 0.458 418 G N 4.299 113.115 108.800 0.027 0.000 2.246 418 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.273 418 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.273 418 G C 0.971 175.896 174.900 0.042 0.000 1.055 418 G CA 0.478 45.594 45.100 0.026 0.000 0.851 418 G HN 1.387 nan 8.290 nan 0.000 0.500 419 G N -1.215 107.628 108.800 0.072 0.000 2.225 419 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 419 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 419 G C 0.678 175.655 174.900 0.128 0.000 0.988 419 G CA 0.725 45.891 45.100 0.110 0.000 0.625 419 G HN 2.254 nan 8.290 nan 0.000 0.527 420 I N 0.010 120.634 120.570 0.089 0.000 2.342 420 I HA 0.822 4.991 4.170 -0.000 0.000 0.291 420 I C 0.358 176.534 176.117 0.098 0.000 1.010 420 I CA -0.647 60.660 61.300 0.011 0.000 1.308 420 I CB 0.960 38.965 38.000 0.008 0.000 1.400 420 I HN 0.445 nan 8.210 nan 0.000 0.488 421 H N 2.605 121.682 119.070 0.011 0.000 2.863 421 H HA 0.556 5.112 4.556 -0.000 0.000 0.274 421 H C -1.611 173.712 175.328 -0.008 0.000 1.457 421 H CA -0.902 55.153 56.048 0.011 0.000 1.151 421 H CB 1.190 30.944 29.762 -0.012 0.000 1.844 421 H HN 0.560 nan 8.280 nan 0.000 0.562 422 E N 0.246 120.498 120.200 0.086 0.000 2.243 422 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 422 E C -0.768 175.860 176.600 0.046 0.000 0.985 422 E CA -0.523 55.867 56.400 -0.017 0.000 0.858 422 E CB 0.972 30.628 29.700 -0.073 0.000 1.210 422 E HN 0.419 nan 8.360 nan 0.000 0.411 423 D N 0.255 120.629 120.400 -0.045 0.000 2.344 423 D HA 0.013 4.653 4.640 -0.000 0.000 0.244 423 D C -0.471 175.761 176.300 -0.114 0.000 1.134 423 D CA -0.070 53.912 54.000 -0.030 0.000 0.930 423 D CB 0.297 41.061 40.800 -0.060 0.000 1.175 423 D HN 0.343 nan 8.370 nan 0.000 0.437 424 Y N 1.180 121.400 120.300 -0.133 0.000 2.497 424 Y HA 0.101 4.651 4.550 -0.000 0.000 0.334 424 Y C -0.269 175.519 175.900 -0.186 0.000 1.199 424 Y CA 0.595 58.594 58.100 -0.169 0.000 1.425 424 Y CB 0.458 38.797 38.460 -0.201 0.000 1.291 424 Y HN 0.091 nan 8.280 nan 0.000 0.562 425 Q N 5.112 124.014 119.800 -1.497 0.000 2.391 425 Q HA 0.386 4.726 4.340 -0.000 0.000 0.279 425 Q C -1.317 174.278 176.000 -0.676 0.000 1.028 425 Q CA -0.831 54.398 55.803 -0.957 0.000 0.836 425 Q CB 2.413 30.555 28.738 -0.995 0.000 1.414 425 Q HN 0.846 nan 8.270 nan 0.000 0.397 426 L N 2.144 123.331 121.223 -0.060 0.000 2.439 426 L HA 0.404 4.744 4.340 -0.000 0.000 0.261 426 L C -2.036 174.983 176.870 0.248 0.000 1.153 426 L CA -1.708 53.284 54.840 0.254 0.000 0.808 426 L CB 0.544 42.817 42.059 0.356 0.000 1.126 426 L HN 0.249 nan 8.230 nan 0.000 0.460 427 P HA -0.004 nan 4.420 nan 0.000 0.265 427 P C -1.013 176.071 177.300 -0.359 0.000 1.193 427 P CA 0.294 63.066 63.100 -0.547 0.000 0.765 427 P CB 0.108 31.366 31.700 -0.737 0.000 0.823 428 Y N 0.276 120.355 120.300 -0.368 0.000 4.490 428 Y HA -0.291 4.259 4.550 -0.001 0.000 0.233 428 Y C 1.393 177.193 175.900 -0.167 0.000 1.101 428 Y CA 0.838 58.762 58.100 -0.294 0.000 2.010 428 Y CB -3.405 34.899 38.460 -0.259 0.000 1.622 428 Y HN 0.501 nan 8.280 nan 0.000 0.675 429 Y N 0.405 120.700 120.300 -0.008 0.000 2.256 429 Y HA -0.149 4.400 4.550 -0.000 0.000 0.288 429 Y C 1.795 177.722 175.900 0.046 0.000 1.155 429 Y CA 1.653 59.784 58.100 0.053 0.000 1.203 429 Y CB -0.531 37.976 38.460 0.079 0.000 0.980 429 Y HN 0.318 nan 8.280 nan 0.000 0.530 430 D N 0.193 120.023 120.400 -0.950 0.000 2.305 430 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 430 D C 1.408 177.535 176.300 -0.289 0.000 0.974 430 D CA 0.779 54.376 54.000 -0.671 0.000 0.871 430 D CB -0.714 39.557 40.800 -0.883 0.000 0.947 430 D HN 0.534 nan 8.370 nan 0.000 0.516 431 L N -0.163 120.933 121.223 -0.211 0.000 2.616 431 L HA 0.318 4.657 4.340 -0.000 0.000 0.229 431 L C 0.021 176.843 176.870 -0.081 0.000 1.110 431 L CA -0.139 54.630 54.840 -0.118 0.000 0.884 431 L CB 0.873 42.881 42.059 -0.084 0.000 1.115 431 L HN -0.146 nan 8.230 nan 0.000 0.481 432 V N -0.777 119.104 119.914 -0.055 0.000 3.049 432 V HA 0.416 4.536 4.120 -0.000 0.000 0.309 432 V C -2.265 173.834 176.094 0.008 0.000 1.148 432 V CA -1.379 60.903 62.300 -0.030 0.000 0.990 432 V CB 2.715 34.517 31.823 -0.035 0.000 1.039 432 V HN -0.083 nan 8.190 nan 0.000 0.430 433 P HA 0.211 nan 4.420 nan 0.000 0.272 433 P C -0.457 176.875 177.300 0.055 0.000 1.240 433 P CA -0.000 63.118 63.100 0.030 0.000 0.791 433 P CB 0.466 32.176 31.700 0.018 0.000 0.978 434 S N 1.041 116.783 115.700 0.069 0.000 2.579 434 S HA 0.123 4.593 4.470 -0.000 0.000 0.275 434 S C 0.209 174.852 174.600 0.071 0.000 1.345 434 S CA 0.044 58.298 58.200 0.089 0.000 1.031 434 S CB -0.485 62.771 63.200 0.093 0.000 0.892 434 S HN 0.692 nan 8.310 nan 0.000 0.529 435 D N 1.942 122.391 120.400 0.082 0.000 2.927 435 D HA -0.093 4.547 4.640 -0.000 0.000 0.236 435 D C -2.572 173.760 176.300 0.052 0.000 1.163 435 D CA 0.071 54.112 54.000 0.069 0.000 0.801 435 D CB -0.716 40.117 40.800 0.055 0.000 0.975 435 D HN 0.374 nan 8.370 nan 0.000 0.413 436 P HA 0.214 nan 4.420 nan 0.000 0.271 436 P C -0.290 177.022 177.300 0.020 0.000 1.216 436 P CA -0.468 62.646 63.100 0.023 0.000 0.776 436 P CB 1.009 32.716 31.700 0.012 0.000 0.881 437 S N 0.780 116.481 115.700 0.002 0.000 2.672 437 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 437 S C 1.250 175.842 174.600 -0.012 0.000 1.207 437 S CA -0.701 57.501 58.200 0.003 0.000 1.002 437 S CB 0.524 63.723 63.200 -0.002 0.000 0.998 437 S HN 0.141 nan 8.310 nan 0.000 0.542 438 V N 1.291 121.201 119.914 -0.007 0.000 2.392 438 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 438 V C 2.865 178.933 176.094 -0.043 0.000 1.059 438 V CA 2.323 64.610 62.300 -0.021 0.000 1.051 438 V CB -1.082 30.735 31.823 -0.010 0.000 0.658 438 V HN 1.024 nan 8.190 nan 0.000 0.455 439 E N 0.405 120.583 120.200 -0.035 0.000 2.051 439 E HA -0.254 4.095 4.350 -0.000 0.000 0.192 439 E C 2.183 178.747 176.600 -0.060 0.000 0.991 439 E CA 1.817 58.191 56.400 -0.043 0.000 0.799 439 E CB -0.053 29.629 29.700 -0.031 0.000 0.748 439 E HN 0.757 nan 8.360 nan 0.000 0.449 440 E N -0.197 119.968 120.200 -0.057 0.000 2.077 440 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 440 E C 2.185 178.714 176.600 -0.118 0.000 0.989 440 E CA 1.161 57.517 56.400 -0.073 0.000 0.800 440 E CB -0.090 29.577 29.700 -0.055 0.000 0.746 440 E HN 0.255 nan 8.360 nan 0.000 0.452 441 M N 0.298 119.820 119.600 -0.130 0.000 2.175 441 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 441 M C 2.276 178.445 176.300 -0.219 0.000 1.063 441 M CA 1.356 56.529 55.300 -0.212 0.000 1.119 441 M CB -0.796 31.698 32.600 -0.177 0.000 1.377 441 M HN 0.032 nan 8.290 nan 0.000 0.415 442 R N 0.527 120.938 120.500 -0.148 0.000 2.096 442 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 442 R C 2.271 178.495 176.300 -0.127 0.000 1.127 442 R CA 1.680 57.702 56.100 -0.132 0.000 0.968 442 R CB -0.092 30.152 30.300 -0.093 0.000 0.861 442 R HN 0.291 nan 8.270 nan 0.000 0.440 443 K N -0.123 120.207 120.400 -0.116 0.000 2.026 443 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 443 K C 1.864 178.392 176.600 -0.120 0.000 1.048 443 K CA 1.750 57.977 56.287 -0.100 0.000 0.929 443 K CB 0.016 32.466 32.500 -0.084 0.000 0.713 443 K HN 0.070 nan 8.250 nan 0.000 0.439 444 V N 0.538 120.353 119.914 -0.165 0.000 2.307 444 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 444 V C 2.277 178.249 176.094 -0.205 0.000 1.045 444 V CA 1.575 63.759 62.300 -0.194 0.000 1.024 444 V CB -0.118 31.535 31.823 -0.284 0.000 0.651 444 V HN 0.169 nan 8.190 nan 0.000 0.449 445 V N -1.501 118.253 119.914 -0.267 0.000 2.535 445 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 445 V C 2.266 178.279 176.094 -0.135 0.000 1.045 445 V CA 1.840 64.007 62.300 -0.222 0.000 1.058 445 V CB -0.121 31.520 31.823 -0.302 0.000 0.689 445 V HN 0.616 nan 8.190 nan 0.000 0.461 446 C N -0.539 118.685 119.300 -0.128 0.000 2.520 446 C HA 0.079 4.539 4.460 -0.000 0.000 0.291 446 C C 2.600 177.550 174.990 -0.067 0.000 1.364 446 C CA 0.092 59.055 59.018 -0.091 0.000 1.781 446 C CB -0.332 27.352 27.740 -0.094 0.000 2.171 446 C HN 0.577 nan 8.230 nan 0.000 0.516 447 E N 1.056 121.214 120.200 -0.070 0.000 2.016 447 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 447 E C 2.020 178.591 176.600 -0.047 0.000 0.985 447 E CA 1.012 57.380 56.400 -0.054 0.000 0.802 447 E CB -0.238 29.429 29.700 -0.055 0.000 0.762 447 E HN 0.639 nan 8.360 nan 0.000 0.448 448 Q N 0.483 120.248 119.800 -0.058 0.000 2.451 448 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 448 Q C -0.190 175.787 176.000 -0.038 0.000 0.947 448 Q CA 0.156 55.930 55.803 -0.048 0.000 0.937 448 Q CB 0.107 28.810 28.738 -0.059 0.000 1.025 448 Q HN 0.114 nan 8.270 nan 0.000 0.511 449 K N 0.613 120.988 120.400 -0.042 0.000 3.012 449 K HA -0.200 4.120 4.320 -0.000 0.000 0.259 449 K C -0.675 175.920 176.600 -0.009 0.000 0.989 449 K CA 0.286 56.562 56.287 -0.018 0.000 0.728 449 K CB -1.884 30.619 32.500 0.005 0.000 1.260 449 K HN 0.276 nan 8.250 nan 0.000 0.480 450 L N 0.130 121.335 121.223 -0.031 0.000 2.421 450 L HA 0.472 4.811 4.340 -0.000 0.000 0.263 450 L C 0.620 177.491 176.870 0.002 0.000 1.122 450 L CA -0.794 54.034 54.840 -0.020 0.000 0.804 450 L CB 0.892 42.931 42.059 -0.033 0.000 1.150 450 L HN 0.039 nan 8.230 nan 0.000 0.457 451 R N 0.647 121.096 120.500 -0.084 0.000 2.836 451 R HA 0.543 4.883 4.340 -0.000 0.000 0.269 451 R C -2.557 173.398 176.300 -0.576 0.000 1.010 451 R CA -2.252 53.629 56.100 -0.366 0.000 0.930 451 R CB 1.089 31.183 30.300 -0.343 0.000 1.218 451 R HN 0.218 nan 8.270 nan 0.000 0.473 452 P HA 0.097 nan 4.420 nan 0.000 0.269 452 P C -0.842 176.197 177.300 -0.435 0.000 1.215 452 P CA -0.279 62.139 63.100 -1.137 0.000 0.780 452 P CB 0.438 30.819 31.700 -2.199 0.000 0.898 453 N N 1.811 120.434 118.700 -0.129 0.000 2.497 453 N HA 0.116 4.856 4.740 -0.000 0.000 0.268 453 N C -0.829 174.808 175.510 0.213 0.000 1.171 453 N CA 0.193 53.285 53.050 0.069 0.000 0.948 453 N CB -0.136 38.384 38.487 0.055 0.000 1.069 453 N HN 0.236 nan 8.380 nan 0.000 0.460 454 I N 4.910 125.524 120.570 0.073 0.000 2.330 454 I HA 0.293 4.462 4.170 -0.000 0.000 0.286 454 I C -1.926 173.984 176.117 -0.344 0.000 1.025 454 I CA -2.099 59.133 61.300 -0.114 0.000 1.197 454 I CB 1.288 39.367 38.000 0.132 0.000 1.358 454 I HN 0.454 nan 8.210 nan 0.000 0.467 455 P HA 0.010 nan 4.420 nan 0.000 0.265 455 P C 0.430 177.519 177.300 -0.352 0.000 1.187 455 P CA 0.121 62.881 63.100 -0.566 0.000 0.766 455 P CB 0.657 31.854 31.700 -0.839 0.000 0.820 456 N N 3.027 121.628 118.700 -0.165 0.000 2.166 456 N HA -0.194 4.545 4.740 -0.000 0.000 0.186 456 N C 1.673 177.176 175.510 -0.011 0.000 1.019 456 N CA 1.286 54.301 53.050 -0.058 0.000 0.856 456 N CB -0.210 38.258 38.487 -0.031 0.000 0.993 456 N HN 0.347 nan 8.380 nan 0.000 0.426 457 R N -0.911 119.572 120.500 -0.029 0.000 2.170 457 R HA -0.149 4.190 4.340 -0.000 0.000 0.242 457 R C 1.048 177.474 176.300 0.209 0.000 1.145 457 R CA 1.382 57.521 56.100 0.065 0.000 0.984 457 R CB -0.899 29.437 30.300 0.061 0.000 0.869 457 R HN 0.301 nan 8.270 nan 0.000 0.455 458 W N 1.654 122.960 121.300 0.011 0.000 2.538 458 W HA -0.011 4.648 4.660 -0.000 0.000 0.254 458 W C 1.856 178.377 176.519 0.004 0.000 1.249 458 W CA 0.212 57.560 57.345 0.004 0.000 1.253 458 W CB -0.373 29.093 29.460 0.010 0.000 1.130 458 W HN 0.227 nan 8.180 nan 0.000 0.618 459 Q N -0.581 119.346 119.800 0.212 0.000 2.311 459 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 459 Q C 2.049 178.103 176.000 0.090 0.000 0.954 459 Q CA 1.112 56.992 55.803 0.129 0.000 0.885 459 Q CB -0.654 28.138 28.738 0.091 0.000 0.963 459 Q HN 0.199 nan 8.270 nan 0.000 0.471 460 S N 0.586 116.340 115.700 0.089 0.000 2.335 460 S HA -0.085 4.384 4.470 -0.000 0.000 0.217 460 S C 1.182 175.810 174.600 0.045 0.000 1.032 460 S CA 0.414 58.650 58.200 0.059 0.000 0.985 460 S CB -0.264 62.970 63.200 0.057 0.000 0.896 460 S HN 0.535 nan 8.310 nan 0.000 0.445 461 C N 4.127 123.457 119.300 0.050 0.000 2.624 461 C HA 0.212 4.672 4.460 -0.000 0.000 0.397 461 C C 1.905 176.896 174.990 0.001 0.000 1.331 461 C CA -0.568 58.460 59.018 0.017 0.000 1.716 461 C CB -0.897 26.847 27.740 0.007 0.000 2.452 461 C HN 0.728 nan 8.230 nan 0.000 0.586 462 E N 4.179 124.374 120.200 -0.008 0.000 2.097 462 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 462 E C 2.045 178.620 176.600 -0.043 0.000 1.000 462 E CA 1.876 58.267 56.400 -0.016 0.000 0.804 462 E CB -0.000 29.690 29.700 -0.017 0.000 0.740 462 E HN 0.934 nan 8.360 nan 0.000 0.454 463 A N 0.984 123.762 122.820 -0.069 0.000 1.908 463 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 463 A C 2.134 179.624 177.584 -0.157 0.000 1.181 463 A CA 1.247 53.218 52.037 -0.110 0.000 0.627 463 A CB -0.485 18.440 19.000 -0.125 0.000 0.818 463 A HN 0.329 nan 8.150 nan 0.000 0.445 464 L N -0.619 120.495 121.223 -0.182 0.000 2.217 464 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 464 L C 2.474 179.279 176.870 -0.108 0.000 1.107 464 L CA 1.799 56.462 54.840 -0.294 0.000 0.783 464 L CB -1.326 40.484 42.059 -0.416 0.000 0.919 464 L HN 0.545 nan 8.230 nan 0.000 0.442 465 R N -0.370 120.122 120.500 -0.015 0.000 2.092 465 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 465 R C 2.182 178.488 176.300 0.011 0.000 1.119 465 R CA 1.045 57.171 56.100 0.043 0.000 0.970 465 R CB 0.140 30.466 30.300 0.042 0.000 0.864 465 R HN 0.153 nan 8.270 nan 0.000 0.440 466 V N 0.867 120.763 119.914 -0.029 0.000 2.379 466 V HA -0.233 3.886 4.120 -0.000 0.000 0.245 466 V C 2.458 178.527 176.094 -0.041 0.000 1.044 466 V CA 1.335 63.616 62.300 -0.031 0.000 1.036 466 V CB -0.286 31.511 31.823 -0.043 0.000 0.664 466 V HN 0.327 nan 8.190 nan 0.000 0.453 467 M N 0.115 119.662 119.600 -0.089 0.000 2.080 467 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 467 M C 2.470 178.749 176.300 -0.035 0.000 1.068 467 M CA 2.354 57.594 55.300 -0.100 0.000 1.109 467 M CB -1.460 30.988 32.600 -0.253 0.000 1.342 467 M HN 0.403 nan 8.290 nan 0.000 0.405 468 A N -0.041 122.788 122.820 0.016 0.000 1.908 468 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 468 A C 2.315 179.898 177.584 -0.001 0.000 1.181 468 A CA 2.145 54.260 52.037 0.128 0.000 0.627 468 A CB -0.704 18.472 19.000 0.294 0.000 0.818 468 A HN 0.522 nan 8.150 nan 0.000 0.445 469 K N -0.434 119.963 120.400 -0.005 0.000 2.097 469 K HA -0.038 4.281 4.320 -0.000 0.000 0.205 469 K C 1.778 178.319 176.600 -0.099 0.000 1.050 469 K CA 1.327 57.593 56.287 -0.034 0.000 0.938 469 K CB -0.278 32.221 32.500 -0.002 0.000 0.718 469 K HN 0.522 nan 8.250 nan 0.000 0.442 470 I N 0.737 121.256 120.570 -0.084 0.000 2.202 470 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 470 I C 2.373 178.307 176.117 -0.304 0.000 1.091 470 I CA 1.225 62.462 61.300 -0.105 0.000 1.368 470 I CB -0.176 37.850 38.000 0.043 0.000 1.058 470 I HN 0.234 nan 8.210 nan 0.000 0.410 471 M N -0.072 119.287 119.600 -0.401 0.000 2.073 471 M HA -0.267 4.213 4.480 -0.000 0.000 0.258 471 M C 2.496 177.996 176.300 -1.334 0.000 1.070 471 M CA 2.009 56.704 55.300 -1.008 0.000 1.103 471 M CB -0.565 31.458 32.600 -0.963 0.000 1.321 471 M HN 0.078 nan 8.290 nan 0.000 0.405 472 R N 0.113 120.176 120.500 -0.729 0.000 2.091 472 R HA -0.131 4.208 4.340 -0.000 0.000 0.238 472 R C 1.977 177.878 176.300 -0.665 0.000 1.136 472 R CA 1.255 57.069 56.100 -0.477 0.000 0.959 472 R CB -0.330 29.848 30.300 -0.204 0.000 0.856 472 R HN 0.450 nan 8.270 nan 0.000 0.437 473 E N -0.335 119.547 120.200 -0.531 0.000 2.418 473 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 473 E C 1.657 178.039 176.600 -0.363 0.000 1.026 473 E CA 0.690 56.816 56.400 -0.458 0.000 0.862 473 E CB 0.030 29.658 29.700 -0.120 0.000 0.799 473 E HN 0.408 nan 8.360 nan 0.000 0.518 474 C N -0.289 118.753 119.300 -0.430 0.000 2.735 474 C HA 0.072 4.532 4.460 -0.000 0.000 0.271 474 C C 1.537 176.566 174.990 0.065 0.000 1.281 474 C CA -0.570 58.312 59.018 -0.226 0.000 1.719 474 C CB -0.698 26.818 27.740 -0.375 0.000 2.024 474 C HN 0.498 nan 8.230 nan 0.000 0.566 475 W N -0.296 120.900 121.300 -0.172 0.000 3.316 475 W HA 0.339 4.999 4.660 -0.001 0.000 0.327 475 W C 0.209 176.778 176.519 0.083 0.000 1.232 475 W CA -1.154 56.194 57.345 0.005 0.000 1.805 475 W CB -1.441 27.984 29.460 -0.058 0.000 1.090 475 W HN 0.271 nan 8.180 nan 0.000 0.654 476 Y N 1.022 121.508 120.300 0.310 0.000 2.702 476 Y HA 0.121 4.671 4.550 -0.001 0.000 0.336 476 Y C 1.795 177.786 175.900 0.152 0.000 1.235 476 Y CA 0.404 58.618 58.100 0.189 0.000 1.492 476 Y CB 0.218 38.749 38.460 0.117 0.000 1.308 476 Y HN -0.025 nan 8.280 nan 0.000 0.589 477 A N 2.417 125.398 122.820 0.269 0.000 1.969 477 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 477 A C 1.237 178.871 177.584 0.085 0.000 1.169 477 A CA 1.025 53.134 52.037 0.119 0.000 0.635 477 A CB -0.401 18.641 19.000 0.069 0.000 0.810 477 A HN 0.716 nan 8.150 nan 0.000 0.445 478 N N 0.703 119.468 118.700 0.108 0.000 2.439 478 N HA 0.188 4.928 4.740 -0.000 0.000 0.243 478 N C 1.208 176.765 175.510 0.079 0.000 1.088 478 N CA 0.600 53.679 53.050 0.049 0.000 0.940 478 N CB 0.925 39.409 38.487 -0.006 0.000 1.180 478 N HN 0.159 nan 8.380 nan 0.000 0.505 479 G N 3.112 111.939 108.800 0.046 0.000 2.503 479 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.221 479 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.221 479 G C 1.273 176.202 174.900 0.048 0.000 1.131 479 G CA 1.101 46.230 45.100 0.049 0.000 0.756 479 G HN 0.677 nan 8.290 nan 0.000 0.572 480 A N 0.440 123.269 122.820 0.016 0.000 2.121 480 A HA 0.464 4.784 4.320 -0.000 0.000 0.218 480 A C 2.518 180.111 177.584 0.016 0.000 1.154 480 A CA 1.771 53.810 52.037 0.003 0.000 0.679 480 A CB -0.273 18.714 19.000 -0.021 0.000 0.795 480 A HN 0.780 nan 8.150 nan 0.000 0.458 481 A N -0.545 122.290 122.820 0.025 0.000 2.238 481 A HA 0.232 4.552 4.320 -0.000 0.000 0.210 481 A C 1.192 178.905 177.584 0.215 0.000 1.179 481 A CA -0.321 51.713 52.037 -0.005 0.000 0.827 481 A CB -0.042 18.777 19.000 -0.302 0.000 0.856 481 A HN 0.496 nan 8.150 nan 0.000 0.488 482 R N -0.207 120.447 120.500 0.256 0.000 2.641 482 R HA 0.420 4.760 4.340 -0.000 0.000 0.269 482 R C -0.319 176.070 176.300 0.147 0.000 1.074 482 R CA -0.380 55.873 56.100 0.256 0.000 1.133 482 R CB 0.420 30.834 30.300 0.191 0.000 1.029 482 R HN 0.325 nan 8.270 nan 0.000 0.488 483 L N 0.442 121.728 121.223 0.104 0.000 2.476 483 L HA 0.066 4.406 4.340 -0.000 0.000 0.264 483 L C 0.977 177.884 176.870 0.061 0.000 1.224 483 L CA 0.397 55.277 54.840 0.067 0.000 0.821 483 L CB 0.370 42.445 42.059 0.028 0.000 1.101 483 L HN 0.546 nan 8.230 nan 0.000 0.488 484 T N 0.040 114.631 114.554 0.061 0.000 2.907 484 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 484 T C 0.907 175.649 174.700 0.070 0.000 1.004 484 T CA 0.076 62.222 62.100 0.077 0.000 1.063 484 T CB 1.770 70.681 68.868 0.073 0.000 0.992 484 T HN 0.692 nan 8.240 nan 0.000 0.483 485 A N 3.637 126.514 122.820 0.094 0.000 1.940 485 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 485 A C 2.224 179.834 177.584 0.044 0.000 1.176 485 A CA 1.328 53.388 52.037 0.038 0.000 0.631 485 A CB -0.785 18.198 19.000 -0.029 0.000 0.814 485 A HN 0.824 nan 8.150 nan 0.000 0.446 486 L N -1.175 120.085 121.223 0.063 0.000 2.017 486 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 486 L C 2.819 179.722 176.870 0.054 0.000 1.073 486 L CA 2.084 56.959 54.840 0.059 0.000 0.745 486 L CB -0.344 41.755 42.059 0.066 0.000 0.894 486 L HN 0.515 nan 8.230 nan 0.000 0.432 487 R N 0.401 120.932 120.500 0.053 0.000 2.083 487 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 487 R C 2.134 178.463 176.300 0.048 0.000 1.137 487 R CA 1.719 57.847 56.100 0.047 0.000 0.951 487 R CB -0.407 29.920 30.300 0.046 0.000 0.851 487 R HN 0.354 nan 8.270 nan 0.000 0.434 488 I N 0.864 121.466 120.570 0.053 0.000 2.286 488 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 488 I C 2.487 178.654 176.117 0.084 0.000 1.115 488 I CA 1.041 62.387 61.300 0.077 0.000 1.392 488 I CB -0.404 37.651 38.000 0.092 0.000 1.065 488 I HN 0.199 nan 8.210 nan 0.000 0.418 489 K N 1.847 122.289 120.400 0.069 0.000 2.032 489 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 489 K C 1.984 178.609 176.600 0.042 0.000 1.048 489 K CA 1.724 58.046 56.287 0.059 0.000 0.927 489 K CB -0.115 32.419 32.500 0.056 0.000 0.712 489 K HN 0.313 nan 8.250 nan 0.000 0.441 490 K N -0.224 120.200 120.400 0.040 0.000 1.985 490 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 490 K C 2.211 178.824 176.600 0.021 0.000 1.047 490 K CA 1.995 58.299 56.287 0.030 0.000 0.932 490 K CB -0.549 31.970 32.500 0.031 0.000 0.716 490 K HN 0.358 nan 8.250 nan 0.000 0.439 491 T N 0.731 115.299 114.554 0.025 0.000 2.881 491 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 491 T C 1.821 176.523 174.700 0.003 0.000 1.068 491 T CA 0.789 62.898 62.100 0.015 0.000 1.131 491 T CB -0.056 68.824 68.868 0.020 0.000 0.871 491 T HN -0.037 nan 8.240 nan 0.000 0.479 492 L N 1.067 122.294 121.223 0.007 0.000 2.156 492 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 492 L C 2.885 179.740 176.870 -0.026 0.000 1.095 492 L CA 1.227 56.055 54.840 -0.019 0.000 0.770 492 L CB -0.977 41.072 42.059 -0.016 0.000 0.914 492 L HN 0.281 nan 8.230 nan 0.000 0.439 493 S N -1.018 114.676 115.700 -0.009 0.000 2.368 493 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 493 S C 1.806 176.398 174.600 -0.014 0.000 1.029 493 S CA 1.222 59.416 58.200 -0.011 0.000 0.988 493 S CB -0.065 63.136 63.200 0.002 0.000 0.838 493 S HN 0.491 nan 8.310 nan 0.000 0.462 494 Q N 1.417 121.211 119.800 -0.009 0.000 2.030 494 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 494 Q C 2.037 178.025 176.000 -0.019 0.000 0.986 494 Q CA 1.514 57.311 55.803 -0.010 0.000 0.843 494 Q CB -0.739 27.996 28.738 -0.004 0.000 0.904 494 Q HN 0.413 nan 8.270 nan 0.000 0.420 495 L N 0.096 121.303 121.223 -0.026 0.000 2.042 495 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 495 L C 2.358 179.202 176.870 -0.044 0.000 1.076 495 L CA 2.430 57.247 54.840 -0.038 0.000 0.749 495 L CB -1.190 40.837 42.059 -0.052 0.000 0.893 495 L HN 0.366 nan 8.230 nan 0.000 0.432 496 S N -1.445 114.228 115.700 -0.046 0.000 2.442 496 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 496 S C 1.851 176.428 174.600 -0.038 0.000 1.007 496 S CA 1.321 59.491 58.200 -0.049 0.000 0.965 496 S CB -0.175 62.995 63.200 -0.050 0.000 0.773 496 S HN 0.697 nan 8.310 nan 0.000 0.504 497 Q N -0.323 119.459 119.800 -0.030 0.000 2.398 497 Q HA 0.149 4.488 4.340 -0.000 0.000 0.204 497 Q C 1.534 177.521 176.000 -0.023 0.000 0.932 497 Q CA 0.416 56.204 55.803 -0.024 0.000 0.916 497 Q CB 0.102 28.829 28.738 -0.018 0.000 1.024 497 Q HN 0.626 nan 8.270 nan 0.000 0.504 498 Q N 0.223 120.008 119.800 -0.025 0.000 2.365 498 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 498 Q C 0.014 175.998 176.000 -0.027 0.000 0.929 498 Q CA 0.447 56.236 55.803 -0.023 0.000 0.948 498 Q CB 0.555 29.280 28.738 -0.021 0.000 1.043 498 Q HN 0.303 nan 8.270 nan 0.000 0.505 499 E N -0.313 119.868 120.200 -0.032 0.000 3.085 499 E HA 0.208 4.558 4.350 -0.000 0.000 0.179 499 E C 0.095 176.673 176.600 -0.036 0.000 0.951 499 E CA -0.100 56.278 56.400 -0.036 0.000 1.326 499 E CB 1.225 30.898 29.700 -0.045 0.000 1.043 499 E HN 0.332 nan 8.360 nan 0.000 0.457 500 G N 0.000 108.781 108.800 -0.031 0.000 5.446 500 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 500 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925