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 2zv2_1_A DATA FIRST_RESID 161 DATA SEQUENCE VQLNQYTLKD EIGKXXYGVV KLAYNENDNT YYAMKVLSKK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XEQVYQEIAI LKKLDHPNVV KLVEVLDDPN DATA SEQUENCE EDHLYMVFEL VNQGPVMEVP TLKPLSEDQA RFYFQDLIKG IEYLHYQKII DATA SEQUENCE HRDIKPSNLL VGEDGHIKIA DFGVSNEFKG SDALLSNTVG TPAFMAPESL DATA SEQUENCE SETRKIFSGK ALDVWAMGVT LYCFVFGQCP FMDERIMCLH SKIKSQALEF DATA SEQUENCE PDQPDIAEDL KDLITRMLDK NPESRIVVPE IKLHPWVTR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 161 V C 0.000 176.133 176.094 0.065 0.000 1.182 161 V CA 0.000 62.341 62.300 0.068 0.000 1.235 161 V CB 0.000 31.859 31.823 0.060 0.000 1.184 162 Q N 1.200 121.027 119.800 0.045 0.000 2.303 162 Q HA 0.670 4.973 4.340 -0.062 0.000 0.267 162 Q C -1.285 174.717 176.000 0.003 0.000 1.011 162 Q CA -0.064 55.763 55.803 0.040 0.000 0.740 162 Q CB 2.444 31.206 28.738 0.039 0.000 1.250 162 Q HN 0.627 nan 8.270 nan 0.000 0.458 163 L N 3.907 125.126 121.223 -0.007 0.000 2.435 163 L HA 0.297 4.600 4.340 -0.062 0.000 0.253 163 L C 0.335 177.217 176.870 0.019 0.000 1.087 163 L CA -0.233 54.565 54.840 -0.070 0.000 0.950 163 L CB 0.183 42.086 42.059 -0.262 0.000 1.304 163 L HN 0.638 nan 8.230 nan 0.000 0.453 164 N N 1.843 120.546 118.700 0.003 0.000 1.504 164 N HA -0.361 4.341 4.740 -0.062 0.000 0.155 164 N C 1.114 176.599 175.510 -0.041 0.000 0.736 164 N CA 2.157 55.201 53.050 -0.009 0.000 1.095 164 N CB -0.545 37.941 38.487 -0.003 0.000 1.315 164 N HN 0.720 nan 8.380 nan 0.000 0.467 165 Q N 0.356 120.075 119.800 -0.136 0.000 2.472 165 Q HA 0.034 4.336 4.340 -0.062 0.000 0.208 165 Q C -0.166 175.622 176.000 -0.353 0.000 0.958 165 Q CA 0.968 56.599 55.803 -0.286 0.000 0.932 165 Q CB -0.077 28.378 28.738 -0.471 0.000 1.007 165 Q HN 0.578 nan 8.270 nan 0.000 0.508 166 Y N 1.035 121.316 120.300 -0.031 0.000 2.342 166 Y HA 0.356 4.869 4.550 -0.062 0.000 0.334 166 Y C -0.169 175.763 175.900 0.055 0.000 1.067 166 Y CA -0.783 57.320 58.100 0.004 0.000 1.128 166 Y CB 2.106 40.538 38.460 -0.046 0.000 1.200 166 Y HN -0.188 nan 8.280 nan 0.000 0.464 167 T N 5.296 120.039 114.554 0.315 0.000 2.874 167 T HA 0.322 4.634 4.350 -0.062 0.000 0.321 167 T C -0.371 174.472 174.700 0.237 0.000 1.075 167 T CA -0.678 61.570 62.100 0.247 0.000 0.966 167 T CB -0.113 68.917 68.868 0.271 0.000 1.001 167 T HN 0.209 nan 8.240 nan 0.000 0.476 168 L N 4.076 125.395 121.223 0.159 0.000 2.525 168 L HA 0.221 4.524 4.340 -0.062 0.000 0.278 168 L C 0.995 177.943 176.870 0.129 0.000 1.218 168 L CA 0.879 55.800 54.840 0.135 0.000 0.878 168 L CB 0.068 42.187 42.059 0.099 0.000 1.127 168 L HN 0.450 nan 8.230 nan 0.000 0.492 169 K N 1.308 121.780 120.400 0.120 0.000 1.966 169 K HA 0.428 4.711 4.320 -0.062 0.000 0.252 169 K C -0.682 175.953 176.600 0.059 0.000 1.033 169 K CA -0.989 55.351 56.287 0.089 0.000 1.000 169 K CB 0.313 32.866 32.500 0.089 0.000 1.778 169 K HN 0.396 nan 8.250 nan 0.000 0.750 170 D N 2.074 122.493 120.400 0.033 0.000 2.361 170 D HA -0.028 4.575 4.640 -0.062 0.000 0.239 170 D C 0.037 176.350 176.300 0.021 0.000 1.200 170 D CA 0.378 54.392 54.000 0.022 0.000 0.915 170 D CB 0.602 41.405 40.800 0.005 0.000 1.170 170 D HN 0.281 nan 8.370 nan 0.000 0.444 171 E N 0.561 120.774 120.200 0.021 0.000 2.331 171 E HA 0.184 4.497 4.350 -0.062 0.000 0.272 171 E C 0.599 177.202 176.600 0.005 0.000 1.036 171 E CA -0.241 56.170 56.400 0.019 0.000 0.864 171 E CB 0.596 30.309 29.700 0.021 0.000 1.035 171 E HN 0.486 nan 8.360 nan 0.000 0.408 172 I N 0.334 120.905 120.570 0.002 0.000 4.526 172 I HA 0.508 4.641 4.170 -0.062 0.000 0.330 172 I C 0.510 176.620 176.117 -0.012 0.000 1.323 172 I CA -0.396 60.898 61.300 -0.010 0.000 1.218 172 I CB 1.097 39.086 38.000 -0.019 0.000 1.233 172 I HN 0.424 nan 8.210 nan 0.000 0.430 173 G N 1.162 109.958 108.800 -0.007 0.000 2.623 173 G HA2 0.583 4.506 3.960 -0.062 0.000 0.290 173 G HA3 0.583 4.506 3.960 -0.062 0.000 0.290 173 G C -1.970 172.926 174.900 -0.005 0.000 1.437 173 G CA -0.563 44.529 45.100 -0.013 0.000 0.798 173 G HN 0.196 nan 8.290 nan 0.000 0.488 178 G N 0.022 108.952 108.800 0.217 0.000 2.542 178 G HA2 0.391 4.313 3.960 -0.062 0.000 0.235 178 G HA3 0.391 4.313 3.960 -0.062 0.000 0.235 178 G C -0.935 173.998 174.900 0.055 0.000 1.286 178 G CA 0.671 45.830 45.100 0.098 0.000 0.904 178 G HN 2.219 nan 8.290 nan 0.000 0.577 179 V N -3.977 115.953 119.914 0.028 0.000 3.087 179 V HA 0.861 4.944 4.120 -0.062 0.000 0.306 179 V C -0.099 176.013 176.094 0.029 0.000 1.187 179 V CA -0.625 61.689 62.300 0.022 0.000 0.999 179 V CB 1.642 33.474 31.823 0.016 0.000 1.049 179 V HN 1.604 nan 8.190 nan 0.000 0.431 180 V N 2.358 122.289 119.914 0.027 0.000 2.555 180 V HA 0.656 4.739 4.120 -0.062 0.000 0.302 180 V C -0.060 176.058 176.094 0.041 0.000 1.038 180 V CA -0.586 61.737 62.300 0.039 0.000 0.887 180 V CB 1.751 33.581 31.823 0.011 0.000 0.991 180 V HN 1.027 nan 8.190 nan 0.000 0.434 181 K N 3.089 123.527 120.400 0.063 0.000 2.395 181 K HA 0.584 4.866 4.320 -0.062 0.000 0.247 181 K C -1.227 175.414 176.600 0.067 0.000 0.973 181 K CA -0.929 55.393 56.287 0.060 0.000 0.828 181 K CB 2.668 35.213 32.500 0.076 0.000 1.272 181 K HN 0.421 nan 8.250 nan 0.000 0.439 182 L N 1.819 123.069 121.223 0.045 0.000 2.380 182 L HA 0.454 4.757 4.340 -0.062 0.000 0.273 182 L C -0.824 176.121 176.870 0.125 0.000 1.138 182 L CA 0.164 55.025 54.840 0.036 0.000 0.832 182 L CB 0.929 42.942 42.059 -0.076 0.000 1.124 182 L HN 0.858 nan 8.230 nan 0.000 0.454 183 A N 5.123 128.081 122.820 0.229 0.000 2.422 183 A HA 0.444 4.727 4.320 -0.062 0.000 0.302 183 A C -1.787 176.127 177.584 0.550 0.000 1.041 183 A CA -0.524 51.712 52.037 0.332 0.000 0.708 183 A CB 1.278 20.419 19.000 0.235 0.000 1.257 183 A HN 0.688 nan 8.150 nan 0.000 0.414 184 Y N 3.129 123.682 120.300 0.422 0.000 2.328 184 Y HA 0.485 4.998 4.550 -0.063 0.000 0.337 184 Y C -0.038 176.044 175.900 0.302 0.000 1.008 184 Y CA -0.676 57.650 58.100 0.378 0.000 1.129 184 Y CB 1.111 39.730 38.460 0.265 0.000 1.185 184 Y HN 0.665 nan 8.280 nan 0.000 0.476 185 N N 6.384 124.864 118.700 -0.366 0.000 2.485 185 N HA 0.082 4.785 4.740 -0.062 0.000 0.243 185 N C -0.617 174.465 175.510 -0.714 0.000 0.987 185 N CA -0.324 52.489 53.050 -0.394 0.000 0.940 185 N CB 0.588 39.030 38.487 -0.075 0.000 1.122 185 N HN 0.946 nan 8.380 nan 0.000 0.509 186 E N 2.303 122.258 120.200 -0.408 0.000 2.435 186 E HA 0.027 4.340 4.350 -0.062 0.000 0.254 186 E C 0.482 176.978 176.600 -0.173 0.000 1.289 186 E CA -0.242 56.077 56.400 -0.134 0.000 0.983 186 E CB 0.363 30.125 29.700 0.104 0.000 1.010 186 E HN 0.616 nan 8.360 nan 0.000 0.509 187 N N -0.706 117.947 118.700 -0.078 0.000 2.765 187 N HA -0.352 4.351 4.740 -0.062 0.000 0.248 187 N C -0.155 175.297 175.510 -0.096 0.000 1.063 187 N CA 2.220 55.223 53.050 -0.079 0.000 0.862 187 N CB -1.325 37.108 38.487 -0.090 0.000 1.145 187 N HN 0.745 nan 8.380 nan 0.000 0.581 188 D N -1.828 118.494 120.400 -0.130 0.000 2.123 188 D HA 0.096 4.699 4.640 -0.062 0.000 0.323 188 D C -0.047 176.175 176.300 -0.131 0.000 1.075 188 D CA 0.552 54.493 54.000 -0.099 0.000 0.892 188 D CB -0.057 40.704 40.800 -0.066 0.000 1.716 188 D HN 0.345 nan 8.370 nan 0.000 0.531 189 N N 0.123 118.673 118.700 -0.249 0.000 2.738 189 N HA -0.155 4.548 4.740 -0.062 0.000 0.249 189 N C -1.591 173.741 175.510 -0.296 0.000 1.047 189 N CA 1.398 54.296 53.050 -0.254 0.000 0.707 189 N CB -1.264 37.205 38.487 -0.031 0.000 0.937 189 N HN 0.243 nan 8.380 nan 0.000 0.545 190 T N 0.618 114.923 114.554 -0.414 0.000 2.903 190 T HA 0.411 4.724 4.350 -0.062 0.000 0.299 190 T C -0.865 173.658 174.700 -0.295 0.000 1.093 190 T CA -0.458 61.447 62.100 -0.325 0.000 1.002 190 T CB 0.827 69.552 68.868 -0.237 0.000 1.127 190 T HN 0.063 nan 8.240 nan 0.000 0.488 191 Y N 1.031 121.240 120.300 -0.152 0.000 2.301 191 Y HA 0.607 5.120 4.550 -0.062 0.000 0.325 191 Y C -0.245 175.503 175.900 -0.253 0.000 1.203 191 Y CA -0.732 57.343 58.100 -0.041 0.000 1.255 191 Y CB 0.615 39.090 38.460 0.025 0.000 1.232 191 Y HN 0.566 nan 8.280 nan 0.000 0.501 192 Y N -0.558 119.918 120.300 0.292 0.000 2.638 192 Y HA 0.716 5.229 4.550 -0.062 0.000 0.339 192 Y C -0.566 175.419 175.900 0.142 0.000 1.084 192 Y CA -1.684 56.528 58.100 0.187 0.000 1.068 192 Y CB 1.566 40.119 38.460 0.155 0.000 1.294 192 Y HN 0.540 nan 8.280 nan 0.000 0.480 193 A N 1.711 124.723 122.820 0.319 0.000 2.271 193 A HA 0.680 4.963 4.320 -0.062 0.000 0.317 193 A C -1.087 176.640 177.584 0.239 0.000 1.245 193 A CA -0.516 51.651 52.037 0.216 0.000 0.857 193 A CB 0.405 19.502 19.000 0.161 0.000 1.175 193 A HN 0.674 nan 8.150 nan 0.000 0.512 194 M N 3.123 122.818 119.600 0.158 0.000 2.066 194 M HA 0.344 4.787 4.480 -0.062 0.000 0.340 194 M C -0.290 176.107 176.300 0.163 0.000 1.053 194 M CA -0.061 55.315 55.300 0.127 0.000 0.983 194 M CB 0.776 33.413 32.600 0.061 0.000 1.520 194 M HN 0.582 nan 8.290 nan 0.000 0.428 195 K N 4.542 125.074 120.400 0.220 0.000 2.262 195 K HA 0.520 4.802 4.320 -0.062 0.000 0.282 195 K C -1.624 175.035 176.600 0.099 0.000 1.066 195 K CA -0.484 55.911 56.287 0.181 0.000 0.901 195 K CB 0.679 33.364 32.500 0.308 0.000 1.089 195 K HN 0.619 nan 8.250 nan 0.000 0.476 196 V N 6.732 126.661 119.914 0.025 0.000 2.370 196 V HA 0.370 4.453 4.120 -0.062 0.000 0.283 196 V C -0.259 175.683 176.094 -0.254 0.000 1.023 196 V CA -0.807 61.404 62.300 -0.148 0.000 0.857 196 V CB 1.052 32.813 31.823 -0.102 0.000 0.985 196 V HN 0.676 nan 8.190 nan 0.000 0.443 197 L N 3.605 124.607 121.223 -0.369 0.000 2.362 197 L HA 0.557 4.859 4.340 -0.062 0.000 0.275 197 L C 0.131 176.806 176.870 -0.325 0.000 0.998 197 L CA -0.307 54.363 54.840 -0.282 0.000 0.820 197 L CB 2.175 44.120 42.059 -0.190 0.000 1.270 197 L HN 0.624 nan 8.230 nan 0.000 0.415 198 S N 2.233 117.813 115.700 -0.200 0.000 2.422 198 S HA 0.251 4.684 4.470 -0.062 0.000 0.298 198 S C 0.088 174.672 174.600 -0.027 0.000 1.118 198 S CA -0.704 57.502 58.200 0.010 0.000 1.083 198 S CB 0.330 63.594 63.200 0.106 0.000 0.971 198 S HN 0.496 nan 8.310 nan 0.000 0.478 199 K N 4.369 124.765 120.400 -0.007 0.000 1.925 199 K HA 0.079 4.361 4.320 -0.062 0.000 0.216 199 K C 0.003 176.589 176.600 -0.024 0.000 1.159 199 K CA 0.581 56.849 56.287 -0.032 0.000 1.219 199 K CB -0.215 32.280 32.500 -0.007 0.000 1.143 199 K HN 0.481 nan 8.250 nan 0.000 0.258 233 Q N 1.287 121.134 119.800 0.079 0.000 2.079 233 Q HA -0.011 4.292 4.340 -0.062 0.000 0.200 233 Q C 1.914 177.973 176.000 0.098 0.000 0.974 233 Q CA 1.994 57.853 55.803 0.093 0.000 0.840 233 Q CB -0.205 28.593 28.738 0.101 0.000 0.898 233 Q HN 0.111 nan 8.270 nan 0.000 0.430 234 V N 0.184 120.108 119.914 0.016 0.000 2.490 234 V HA -0.233 3.849 4.120 -0.062 0.000 0.250 234 V C 1.526 177.525 176.094 -0.158 0.000 1.061 234 V CA 1.722 63.977 62.300 -0.074 0.000 1.064 234 V CB -0.691 30.973 31.823 -0.265 0.000 0.670 234 V HN 0.392 nan 8.190 nan 0.000 0.461 235 Y N -0.292 120.032 120.300 0.040 0.000 2.544 235 Y HA -0.018 4.495 4.550 -0.062 0.000 0.286 235 Y C 2.496 178.413 175.900 0.029 0.000 1.141 235 Y CA 0.984 59.099 58.100 0.025 0.000 1.299 235 Y CB -0.126 38.340 38.460 0.010 0.000 1.030 235 Y HN 0.287 nan 8.280 nan 0.000 0.543 236 Q N 0.266 120.158 119.800 0.153 0.000 2.163 236 Q HA -0.153 4.149 4.340 -0.062 0.000 0.198 236 Q C 2.131 178.188 176.000 0.094 0.000 0.954 236 Q CA 0.955 56.825 55.803 0.112 0.000 0.851 236 Q CB 0.087 28.884 28.738 0.099 0.000 0.928 236 Q HN 0.540 nan 8.270 nan 0.000 0.459 237 E N 0.479 120.738 120.200 0.099 0.000 2.051 237 E HA -0.202 4.111 4.350 -0.062 0.000 0.192 237 E C 1.967 178.606 176.600 0.065 0.000 0.991 237 E CA 1.272 57.735 56.400 0.105 0.000 0.799 237 E CB -0.111 29.670 29.700 0.135 0.000 0.748 237 E HN 0.438 nan 8.360 nan 0.000 0.449 238 I N 1.021 121.617 120.570 0.044 0.000 2.163 238 I HA -0.290 3.843 4.170 -0.062 0.000 0.243 238 I C 2.650 178.779 176.117 0.020 0.000 1.085 238 I CA 1.103 62.411 61.300 0.014 0.000 1.347 238 I CB -0.420 37.596 38.000 0.028 0.000 1.044 238 I HN 0.185 nan 8.210 nan 0.000 0.408 239 A N 1.100 123.952 122.820 0.053 0.000 1.883 239 A HA -0.190 4.092 4.320 -0.062 0.000 0.217 239 A C 2.302 179.888 177.584 0.003 0.000 1.186 239 A CA 1.599 53.657 52.037 0.035 0.000 0.624 239 A CB -0.842 18.188 19.000 0.049 0.000 0.822 239 A HN 0.388 nan 8.150 nan 0.000 0.444 240 I N -0.431 120.142 120.570 0.005 0.000 2.179 240 I HA -0.268 3.865 4.170 -0.062 0.000 0.242 240 I C 2.430 178.490 176.117 -0.096 0.000 1.088 240 I CA 1.187 62.472 61.300 -0.024 0.000 1.357 240 I CB -0.382 37.634 38.000 0.026 0.000 1.051 240 I HN 0.302 nan 8.210 nan 0.000 0.409 241 L N 0.515 121.667 121.223 -0.118 0.000 2.017 241 L HA -0.228 4.075 4.340 -0.062 0.000 0.208 241 L C 2.461 179.279 176.870 -0.088 0.000 1.073 241 L CA 1.538 56.280 54.840 -0.163 0.000 0.745 241 L CB -0.616 41.383 42.059 -0.100 0.000 0.894 241 L HN 0.171 nan 8.230 nan 0.000 0.432 242 K N 0.070 120.437 120.400 -0.055 0.000 2.362 242 K HA -0.232 4.051 4.320 -0.062 0.000 0.202 242 K C 1.934 178.527 176.600 -0.011 0.000 1.045 242 K CA 1.086 57.354 56.287 -0.031 0.000 0.936 242 K CB -0.095 32.395 32.500 -0.018 0.000 0.747 242 K HN 0.234 nan 8.250 nan 0.000 0.467 243 K N 0.842 121.232 120.400 -0.016 0.000 2.367 243 K HA 0.086 4.368 4.320 -0.062 0.000 0.194 243 K C -0.243 176.388 176.600 0.053 0.000 1.027 243 K CA -0.010 56.281 56.287 0.007 0.000 1.075 243 K CB 0.413 32.902 32.500 -0.017 0.000 0.845 243 K HN 0.008 nan 8.250 nan 0.000 0.529 244 L N 1.767 123.018 121.223 0.047 0.000 2.282 244 L HA 0.316 4.619 4.340 -0.062 0.000 0.288 244 L C -1.093 175.873 176.870 0.161 0.000 1.033 244 L CA -0.763 54.175 54.840 0.164 0.000 0.807 244 L CB 1.444 43.546 42.059 0.071 0.000 1.209 244 L HN 0.008 nan 8.230 nan 0.000 0.423 245 D N 1.846 122.381 120.400 0.225 0.000 2.336 245 D HA 0.399 5.002 4.640 -0.062 0.000 0.248 245 D C -1.102 175.141 176.300 -0.096 0.000 1.326 245 D CA -0.226 53.816 54.000 0.071 0.000 0.973 245 D CB 0.764 41.604 40.800 0.065 0.000 1.255 245 D HN 0.569 nan 8.370 nan 0.000 0.558 246 H N 2.012 120.912 119.070 -0.283 0.000 3.079 246 H HA 0.372 4.891 4.556 -0.063 0.000 0.356 246 H C -2.138 173.058 175.328 -0.220 0.000 1.221 246 H CA -1.367 54.398 56.048 -0.472 0.000 1.185 246 H CB 2.205 31.368 29.762 -0.997 0.000 1.882 246 H HN 0.059 nan 8.280 nan 0.000 0.543 247 P HA -0.053 nan 4.420 nan 0.000 0.223 247 P C -0.331 176.954 177.300 -0.025 0.000 1.151 247 P CA 0.989 63.947 63.100 -0.236 0.000 0.787 247 P CB 0.344 31.841 31.700 -0.338 0.000 0.788 248 N N -0.674 118.153 118.700 0.212 0.000 2.321 248 N HA 0.199 4.901 4.740 -0.062 0.000 0.242 248 N C -0.737 174.904 175.510 0.217 0.000 1.141 248 N CA -0.121 53.064 53.050 0.224 0.000 0.864 248 N CB 0.692 39.309 38.487 0.217 0.000 1.100 248 N HN -0.058 nan 8.380 nan 0.000 0.510 249 V N 0.688 120.732 119.914 0.216 0.000 2.841 249 V HA 0.337 4.420 4.120 -0.062 0.000 0.310 249 V C 0.290 176.502 176.094 0.198 0.000 1.090 249 V CA -1.254 61.197 62.300 0.252 0.000 0.930 249 V CB 2.101 34.097 31.823 0.288 0.000 1.014 249 V HN 0.002 nan 8.190 nan 0.000 0.425 250 V N 1.283 121.334 119.914 0.228 0.000 3.287 250 V HA 0.551 4.634 4.120 -0.062 0.000 0.306 250 V C -0.156 176.062 176.094 0.207 0.000 1.103 250 V CA -0.326 62.088 62.300 0.190 0.000 1.159 250 V CB 0.537 32.445 31.823 0.142 0.000 1.036 250 V HN 0.849 nan 8.190 nan 0.000 0.487 251 K N 2.218 122.775 120.400 0.261 0.000 2.450 251 K HA 0.591 4.874 4.320 -0.062 0.000 0.257 251 K C -1.068 175.682 176.600 0.250 0.000 0.953 251 K CA -0.726 55.687 56.287 0.210 0.000 0.844 251 K CB 1.252 33.837 32.500 0.142 0.000 1.103 251 K HN 0.862 nan 8.250 nan 0.000 0.429 252 L N 5.044 126.314 121.223 0.078 0.000 2.416 252 L HA 0.221 4.524 4.340 -0.062 0.000 0.272 252 L C 0.043 176.836 176.870 -0.129 0.000 1.161 252 L CA 0.539 55.230 54.840 -0.248 0.000 0.845 252 L CB 1.233 43.100 42.059 -0.319 0.000 1.119 252 L HN 0.668 nan 8.230 nan 0.000 0.464 253 V N 3.074 122.886 119.914 -0.171 0.000 3.013 253 V HA 0.315 4.398 4.120 -0.062 0.000 0.238 253 V C 0.308 176.337 176.094 -0.108 0.000 1.161 253 V CA 0.638 62.893 62.300 -0.075 0.000 1.170 253 V CB 0.193 32.006 31.823 -0.015 0.000 0.917 253 V HN 0.914 nan 8.190 nan 0.000 0.478 254 E N -0.878 119.219 120.200 -0.173 0.000 2.396 254 E HA 0.466 4.779 4.350 -0.062 0.000 0.280 254 E C -2.219 174.297 176.600 -0.140 0.000 1.065 254 E CA -0.400 55.928 56.400 -0.120 0.000 0.831 254 E CB 2.512 32.173 29.700 -0.065 0.000 1.272 254 E HN -0.082 nan 8.360 nan 0.000 0.443 255 V N 2.723 122.596 119.914 -0.067 0.000 2.604 255 V HA 0.474 4.557 4.120 -0.062 0.000 0.305 255 V C -0.912 175.203 176.094 0.035 0.000 1.043 255 V CA -0.831 61.450 62.300 -0.032 0.000 0.888 255 V CB 1.436 33.256 31.823 -0.006 0.000 0.995 255 V HN 0.521 nan 8.190 nan 0.000 0.429 256 L N 3.920 125.195 121.223 0.088 0.000 2.356 256 L HA 0.537 4.840 4.340 -0.062 0.000 0.264 256 L C -0.548 176.442 176.870 0.200 0.000 1.029 256 L CA 0.100 55.030 54.840 0.149 0.000 0.897 256 L CB 0.879 43.041 42.059 0.171 0.000 1.256 256 L HN 0.687 nan 8.230 nan 0.000 0.444 257 D N 1.107 121.596 120.400 0.149 0.000 2.391 257 D HA 0.437 5.039 4.640 -0.062 0.000 0.245 257 D C -1.233 175.144 176.300 0.128 0.000 1.069 257 D CA -0.272 53.818 54.000 0.149 0.000 0.831 257 D CB 1.510 42.422 40.800 0.187 0.000 1.204 257 D HN 0.277 nan 8.370 nan 0.000 0.503 258 D N 3.837 124.312 120.400 0.125 0.000 2.505 258 D HA 0.329 4.932 4.640 -0.062 0.000 0.250 258 D C -2.019 174.328 176.300 0.078 0.000 1.164 258 D CA -2.353 51.705 54.000 0.097 0.000 0.870 258 D CB 2.293 43.156 40.800 0.106 0.000 1.160 258 D HN 0.085 nan 8.370 nan 0.000 0.549 259 P HA -0.131 nan 4.420 nan 0.000 0.217 259 P C 0.912 178.235 177.300 0.038 0.000 1.148 259 P CA 0.938 64.066 63.100 0.046 0.000 0.828 259 P CB 0.369 32.087 31.700 0.030 0.000 0.783 260 N N -0.478 118.245 118.700 0.038 0.000 2.109 260 N HA -0.057 4.645 4.740 -0.062 0.000 0.188 260 N C 0.606 176.135 175.510 0.031 0.000 1.034 260 N CA 0.845 53.913 53.050 0.030 0.000 0.846 260 N CB -0.437 38.068 38.487 0.029 0.000 1.010 260 N HN 0.334 nan 8.380 nan 0.000 0.425 261 E N 0.798 121.028 120.200 0.049 0.000 2.392 261 E HA -0.045 4.268 4.350 -0.062 0.000 0.264 261 E C 0.134 176.756 176.600 0.036 0.000 1.024 261 E CA -0.033 56.398 56.400 0.052 0.000 0.903 261 E CB 0.954 30.724 29.700 0.117 0.000 0.963 261 E HN 0.194 nan 8.360 nan 0.000 0.432 262 D N 1.427 121.822 120.400 -0.008 0.000 2.249 262 D HA -0.076 4.527 4.640 -0.062 0.000 0.205 262 D C -0.139 176.196 176.300 0.059 0.000 0.962 262 D CA 0.743 54.739 54.000 -0.006 0.000 0.860 262 D CB 0.295 41.059 40.800 -0.060 0.000 0.955 262 D HN 0.422 nan 8.370 nan 0.000 0.505 263 H N -0.567 118.454 119.070 -0.081 0.000 2.511 263 H HA 0.401 4.920 4.556 -0.062 0.000 0.346 263 H C -0.855 174.226 175.328 -0.412 0.000 1.128 263 H CA -1.166 54.711 56.048 -0.284 0.000 1.342 263 H CB 1.571 31.137 29.762 -0.327 0.000 1.470 263 H HN 0.045 nan 8.280 nan 0.000 0.546 264 L N 3.569 124.496 121.223 -0.493 0.000 2.362 264 L HA 0.350 4.652 4.340 -0.062 0.000 0.271 264 L C -1.806 174.695 176.870 -0.614 0.000 1.002 264 L CA -0.755 53.859 54.840 -0.377 0.000 0.818 264 L CB 0.934 42.862 42.059 -0.218 0.000 1.298 264 L HN 0.488 nan 8.230 nan 0.000 0.420 265 Y N 4.537 124.819 120.300 -0.031 0.000 2.391 265 Y HA 0.684 5.196 4.550 -0.062 0.000 0.341 265 Y C -0.338 175.503 175.900 -0.098 0.000 0.965 265 Y CA -0.815 57.251 58.100 -0.058 0.000 1.067 265 Y CB 1.974 40.401 38.460 -0.057 0.000 1.199 265 Y HN 0.424 nan 8.280 nan 0.000 0.450 266 M N 4.658 124.278 119.600 0.034 0.000 2.181 266 M HA 0.547 4.990 4.480 -0.062 0.000 0.323 266 M C -0.907 175.304 176.300 -0.149 0.000 1.004 266 M CA -1.104 54.120 55.300 -0.128 0.000 0.941 266 M CB 1.734 34.245 32.600 -0.148 0.000 1.579 266 M HN 0.517 nan 8.290 nan 0.000 0.427 267 V N 1.091 120.829 119.914 -0.292 0.000 2.427 267 V HA 0.705 4.788 4.120 -0.062 0.000 0.286 267 V C -1.181 174.776 176.094 -0.229 0.000 1.034 267 V CA -0.322 61.841 62.300 -0.229 0.000 0.893 267 V CB 0.935 32.470 31.823 -0.479 0.000 0.982 267 V HN 0.712 nan 8.190 nan 0.000 0.452 268 F N 1.261 121.246 119.950 0.059 0.000 2.598 268 F HA 0.588 5.079 4.527 -0.060 0.000 0.327 268 F C 0.682 176.629 175.800 0.246 0.000 1.057 268 F CA -0.914 57.157 58.000 0.119 0.000 0.957 268 F CB 1.608 40.663 39.000 0.091 0.000 1.278 268 F HN 0.539 nan 8.300 nan 0.000 0.484 269 E N 1.347 121.804 120.200 0.428 0.000 2.373 269 E HA 0.180 4.493 4.350 -0.062 0.000 0.267 269 E C -0.908 175.814 176.600 0.202 0.000 1.032 269 E CA -0.667 55.908 56.400 0.292 0.000 0.889 269 E CB 1.260 31.074 29.700 0.189 0.000 0.984 269 E HN 0.280 nan 8.360 nan 0.000 0.425 270 L N 3.267 124.547 121.223 0.096 0.000 2.410 270 L HA 0.042 4.344 4.340 -0.062 0.000 0.273 270 L C -0.627 176.272 176.870 0.049 0.000 1.152 270 L CA 0.048 54.930 54.840 0.071 0.000 0.855 270 L CB 1.026 43.111 42.059 0.043 0.000 1.129 270 L HN 0.274 nan 8.230 nan 0.000 0.463 271 V N 6.856 126.793 119.914 0.038 0.000 2.204 271 V HA 0.158 4.241 4.120 -0.062 0.000 0.264 271 V C 1.282 177.387 176.094 0.019 0.000 1.106 271 V CA -0.262 62.057 62.300 0.033 0.000 0.947 271 V CB -0.107 31.733 31.823 0.029 0.000 1.164 271 V HN 0.965 nan 8.190 nan 0.000 0.461 272 N N 3.617 122.330 118.700 0.021 0.000 2.111 272 N HA -0.329 4.374 4.740 -0.062 0.000 0.197 272 N C 1.235 176.746 175.510 0.002 0.000 1.011 272 N CA 2.143 55.200 53.050 0.011 0.000 0.880 272 N CB 0.083 38.583 38.487 0.022 0.000 1.031 272 N HN 0.747 nan 8.380 nan 0.000 0.444 273 Q N 0.541 120.346 119.800 0.008 0.000 2.482 273 Q HA 0.195 4.498 4.340 -0.062 0.000 0.209 273 Q C 1.052 177.042 176.000 -0.016 0.000 0.961 273 Q CA 0.335 56.137 55.803 -0.001 0.000 0.945 273 Q CB -0.017 28.726 28.738 0.008 0.000 1.012 273 Q HN 0.619 nan 8.270 nan 0.000 0.515 274 G N 1.843 110.632 108.800 -0.018 0.000 2.752 274 G HA2 -0.241 3.682 3.960 -0.062 0.000 0.234 274 G HA3 -0.241 3.682 3.960 -0.062 0.000 0.234 274 G C -2.606 172.268 174.900 -0.044 0.000 1.367 274 G CA -1.075 44.007 45.100 -0.030 0.000 0.879 274 G HN 0.085 nan 8.290 nan 0.000 0.563 275 P HA 0.151 nan 4.420 nan 0.000 0.261 275 P C 1.205 178.448 177.300 -0.095 0.000 1.173 275 P CA 0.407 63.471 63.100 -0.060 0.000 0.760 275 P CB 0.972 32.647 31.700 -0.042 0.000 0.783 276 V N 4.354 124.178 119.914 -0.150 0.000 2.469 276 V HA -0.128 3.954 4.120 -0.062 0.000 0.251 276 V C 0.839 176.797 176.094 -0.227 0.000 1.064 276 V CA 2.246 64.365 62.300 -0.301 0.000 1.066 276 V CB -0.583 30.921 31.823 -0.531 0.000 0.667 276 V HN 0.647 nan 8.190 nan 0.000 0.461 277 M N -1.401 118.131 119.600 -0.114 0.000 2.833 277 M HA 0.482 4.925 4.480 -0.062 0.000 0.270 277 M C -1.218 175.087 176.300 0.007 0.000 1.209 277 M CA -0.732 54.537 55.300 -0.053 0.000 0.826 277 M CB 1.905 34.475 32.600 -0.049 0.000 1.657 277 M HN 0.007 nan 8.290 nan 0.000 0.492 278 E N 1.402 121.617 120.200 0.024 0.000 2.207 278 E HA 0.723 5.036 4.350 -0.062 0.000 0.270 278 E C -1.961 174.684 176.600 0.075 0.000 0.927 278 E CA -0.897 55.529 56.400 0.043 0.000 0.799 278 E CB 2.492 32.209 29.700 0.028 0.000 1.172 278 E HN 0.613 nan 8.360 nan 0.000 0.404 279 V N 4.598 124.571 119.914 0.099 0.000 2.588 279 V HA 0.396 4.479 4.120 -0.062 0.000 0.304 279 V C -2.098 174.059 176.094 0.104 0.000 1.042 279 V CA -1.371 61.004 62.300 0.124 0.000 0.877 279 V CB 1.355 33.295 31.823 0.194 0.000 0.996 279 V HN 0.770 nan 8.190 nan 0.000 0.425 280 P HA 0.643 nan 4.420 nan 0.000 0.276 280 P C -0.700 176.640 177.300 0.067 0.000 1.261 280 P CA -0.371 62.779 63.100 0.083 0.000 0.800 280 P CB 0.875 32.615 31.700 0.068 0.000 1.066 281 T N -0.489 114.104 114.554 0.065 0.000 2.942 281 T HA 0.297 4.610 4.350 -0.062 0.000 0.327 281 T C 0.271 174.998 174.700 0.045 0.000 1.360 281 T CA -0.598 61.531 62.100 0.048 0.000 1.055 281 T CB 0.458 69.351 68.868 0.043 0.000 1.261 281 T HN 0.194 nan 8.240 nan 0.000 0.485 282 L N 2.338 123.580 121.223 0.032 0.000 2.558 282 L HA 0.334 4.636 4.340 -0.062 0.000 0.225 282 L C 0.975 177.859 176.870 0.022 0.000 1.128 282 L CA 0.546 55.404 54.840 0.029 0.000 0.868 282 L CB -0.077 41.995 42.059 0.022 0.000 1.006 282 L HN 0.417 nan 8.230 nan 0.000 0.454 283 K N 0.790 121.201 120.400 0.019 0.000 2.533 283 K HA 0.325 4.607 4.320 -0.062 0.000 0.207 283 K C -2.273 174.330 176.600 0.006 0.000 1.052 283 K CA -1.598 54.694 56.287 0.008 0.000 1.030 283 K CB 0.801 33.303 32.500 0.002 0.000 1.522 283 K HN -0.093 nan 8.250 nan 0.000 0.543 284 P HA 0.033 nan 4.420 nan 0.000 0.280 284 P C -0.275 177.013 177.300 -0.019 0.000 1.278 284 P CA -0.299 62.800 63.100 -0.001 0.000 0.787 284 P CB 0.615 32.301 31.700 -0.023 0.000 1.163 285 L N -0.621 120.587 121.223 -0.025 0.000 2.375 285 L HA 0.374 4.677 4.340 -0.062 0.000 0.268 285 L C 0.867 177.722 176.870 -0.024 0.000 1.058 285 L CA -0.713 54.113 54.840 -0.023 0.000 0.803 285 L CB 1.006 43.045 42.059 -0.033 0.000 1.212 285 L HN 0.411 nan 8.230 nan 0.000 0.451 286 S N -0.524 115.168 115.700 -0.013 0.000 2.614 286 S HA 0.149 4.582 4.470 -0.062 0.000 0.265 286 S C 0.746 175.366 174.600 0.033 0.000 1.303 286 S CA -0.669 57.523 58.200 -0.013 0.000 1.000 286 S CB 1.196 64.384 63.200 -0.020 0.000 0.935 286 S HN 0.675 nan 8.310 nan 0.000 0.551 287 E N 0.949 121.182 120.200 0.054 0.000 2.049 287 E HA -0.216 4.097 4.350 -0.062 0.000 0.198 287 E C 1.358 178.074 176.600 0.193 0.000 1.007 287 E CA 1.793 58.308 56.400 0.191 0.000 0.809 287 E CB -0.289 29.545 29.700 0.225 0.000 0.749 287 E HN 0.687 nan 8.360 nan 0.000 0.450 288 D N 0.511 120.947 120.400 0.059 0.000 2.158 288 D HA -0.187 4.415 4.640 -0.062 0.000 0.197 288 D C 1.999 178.294 176.300 -0.008 0.000 0.995 288 D CA 1.145 55.136 54.000 -0.014 0.000 0.846 288 D CB -0.207 40.559 40.800 -0.057 0.000 0.941 288 D HN 0.283 nan 8.370 nan 0.000 0.456 289 Q N 0.251 120.046 119.800 -0.008 0.000 2.046 289 Q HA -0.056 4.247 4.340 -0.062 0.000 0.200 289 Q C 2.313 178.369 176.000 0.093 0.000 0.975 289 Q CA 1.315 57.088 55.803 -0.051 0.000 0.836 289 Q CB -0.105 28.631 28.738 -0.004 0.000 0.896 289 Q HN 0.223 nan 8.270 nan 0.000 0.428 290 A N 1.218 124.171 122.820 0.222 0.000 1.883 290 A HA -0.244 4.039 4.320 -0.062 0.000 0.217 290 A C 2.030 179.991 177.584 0.628 0.000 1.186 290 A CA 1.579 53.889 52.037 0.456 0.000 0.624 290 A CB -0.575 18.727 19.000 0.502 0.000 0.822 290 A HN 0.223 nan 8.150 nan 0.000 0.444 291 R N -1.731 119.034 120.500 0.440 0.000 2.083 291 R HA -0.179 4.124 4.340 -0.062 0.000 0.237 291 R C 2.013 178.424 176.300 0.184 0.000 1.137 291 R CA 1.890 58.059 56.100 0.115 0.000 0.951 291 R CB -0.501 29.507 30.300 -0.487 0.000 0.851 291 R HN 0.541 nan 8.270 nan 0.000 0.434 292 F N 0.496 120.412 119.950 -0.058 0.000 2.043 292 F HA -0.303 4.184 4.527 -0.068 0.000 0.297 292 F C 1.685 177.457 175.800 -0.045 0.000 1.121 292 F CA 1.773 59.675 58.000 -0.165 0.000 1.199 292 F CB -0.569 38.167 39.000 -0.439 0.000 0.968 292 F HN 0.033 nan 8.300 nan 0.000 0.478 293 Y N -1.064 119.388 120.300 0.254 0.000 2.200 293 Y HA -0.173 4.332 4.550 -0.074 0.000 0.290 293 Y C 2.361 178.461 175.900 0.333 0.000 1.137 293 Y CA 1.433 59.653 58.100 0.199 0.000 1.163 293 Y CB -1.436 37.123 38.460 0.165 0.000 0.988 293 Y HN 0.208 nan 8.280 nan 0.000 0.518 294 F N 0.808 121.071 119.950 0.521 0.000 2.202 294 F HA -0.289 4.207 4.527 -0.051 0.000 0.301 294 F C 2.285 178.197 175.800 0.186 0.000 1.082 294 F CA 1.520 59.750 58.000 0.384 0.000 1.313 294 F CB -0.164 39.104 39.000 0.446 0.000 1.024 294 F HN 0.061 nan 8.300 nan 0.000 0.495 295 Q N -0.033 119.870 119.800 0.172 0.000 2.084 295 Q HA -0.218 4.085 4.340 -0.062 0.000 0.202 295 Q C 1.823 177.780 176.000 -0.071 0.000 0.978 295 Q CA 1.757 57.561 55.803 0.002 0.000 0.844 295 Q CB -0.157 28.556 28.738 -0.041 0.000 0.898 295 Q HN 0.399 nan 8.270 nan 0.000 0.426 296 D N 0.306 120.670 120.400 -0.059 0.000 2.097 296 D HA -0.152 4.451 4.640 -0.062 0.000 0.195 296 D C 1.846 178.127 176.300 -0.032 0.000 0.989 296 D CA 0.704 54.688 54.000 -0.028 0.000 0.827 296 D CB -0.192 40.635 40.800 0.045 0.000 0.966 296 D HN 0.123 nan 8.370 nan 0.000 0.456 297 L N 1.190 122.385 121.223 -0.046 0.000 2.042 297 L HA -0.148 4.155 4.340 -0.062 0.000 0.210 297 L C 2.164 178.887 176.870 -0.245 0.000 1.076 297 L CA 1.351 56.108 54.840 -0.139 0.000 0.749 297 L CB -0.558 41.394 42.059 -0.178 0.000 0.893 297 L HN 0.009 nan 8.230 nan 0.000 0.432 298 I N -0.734 119.636 120.570 -0.333 0.000 2.142 298 I HA -0.344 3.789 4.170 -0.062 0.000 0.240 298 I C 2.474 178.501 176.117 -0.149 0.000 1.078 298 I CA 1.528 62.658 61.300 -0.283 0.000 1.343 298 I CB -0.441 37.412 38.000 -0.245 0.000 1.046 298 I HN 0.238 nan 8.210 nan 0.000 0.405 299 K N 0.825 121.170 120.400 -0.091 0.000 2.044 299 K HA -0.167 4.116 4.320 -0.062 0.000 0.210 299 K C 2.174 178.714 176.600 -0.100 0.000 1.049 299 K CA 1.684 57.953 56.287 -0.029 0.000 0.927 299 K CB -0.593 31.937 32.500 0.050 0.000 0.713 299 K HN 0.475 nan 8.250 nan 0.000 0.443 300 G N 1.470 110.208 108.800 -0.105 0.000 2.421 300 G HA2 -0.211 3.712 3.960 -0.062 0.000 0.216 300 G HA3 -0.211 3.712 3.960 -0.062 0.000 0.216 300 G C 1.434 176.266 174.900 -0.112 0.000 1.171 300 G CA 0.516 45.527 45.100 -0.149 0.000 0.775 300 G HN 0.061 nan 8.290 nan 0.000 0.543 301 I N 1.126 121.595 120.570 -0.167 0.000 2.226 301 I HA -0.114 4.018 4.170 -0.062 0.000 0.245 301 I C 2.502 178.416 176.117 -0.338 0.000 1.100 301 I CA 1.304 62.428 61.300 -0.293 0.000 1.374 301 I CB -1.037 36.757 38.000 -0.345 0.000 1.057 301 I HN 0.388 nan 8.210 nan 0.000 0.413 302 E N 0.442 120.538 120.200 -0.173 0.000 2.058 302 E HA -0.308 4.004 4.350 -0.062 0.000 0.194 302 E C 2.416 179.040 176.600 0.041 0.000 0.997 302 E CA 1.591 57.966 56.400 -0.042 0.000 0.801 302 E CB -0.331 29.367 29.700 -0.003 0.000 0.746 302 E HN 0.456 nan 8.360 nan 0.000 0.450 303 Y N 1.150 121.363 120.300 -0.145 0.000 2.145 303 Y HA -0.199 4.313 4.550 -0.063 0.000 0.286 303 Y C 1.960 177.886 175.900 0.043 0.000 1.145 303 Y CA 1.746 59.775 58.100 -0.118 0.000 1.148 303 Y CB -0.335 37.834 38.460 -0.486 0.000 0.981 303 Y HN 0.035 nan 8.280 nan 0.000 0.507 304 L N -0.762 120.416 121.223 -0.075 0.000 2.046 304 L HA -0.285 4.018 4.340 -0.062 0.000 0.208 304 L C 2.430 179.369 176.870 0.115 0.000 1.077 304 L CA 1.897 56.730 54.840 -0.012 0.000 0.747 304 L CB -0.810 41.354 42.059 0.175 0.000 0.896 304 L HN 0.393 nan 8.230 nan 0.000 0.432 305 H N -2.285 116.835 119.070 0.084 0.000 2.389 305 H HA -0.211 4.308 4.556 -0.061 0.000 0.299 305 H C 2.108 177.503 175.328 0.111 0.000 1.081 305 H CA 1.269 57.416 56.048 0.166 0.000 1.345 305 H CB 0.095 29.966 29.762 0.182 0.000 1.393 305 H HN 0.268 nan 8.280 nan 0.000 0.520 306 Y N 1.860 122.198 120.300 0.063 0.000 2.224 306 Y HA -0.189 4.323 4.550 -0.062 0.000 0.289 306 Y C 1.902 177.719 175.900 -0.138 0.000 1.146 306 Y CA 1.075 59.162 58.100 -0.022 0.000 1.182 306 Y CB 0.131 38.564 38.460 -0.045 0.000 0.983 306 Y HN 0.108 nan 8.280 nan 0.000 0.524 307 Q N 1.086 120.783 119.800 -0.171 0.000 2.373 307 Q HA -0.017 4.285 4.340 -0.062 0.000 0.206 307 Q C -0.093 175.700 176.000 -0.345 0.000 0.942 307 Q CA 0.490 56.122 55.803 -0.285 0.000 0.953 307 Q CB 0.018 28.541 28.738 -0.358 0.000 1.022 307 Q HN 0.415 nan 8.270 nan 0.000 0.502 308 K N 0.245 120.382 120.400 -0.438 0.000 3.125 308 K HA -0.159 4.124 4.320 -0.062 0.000 0.268 308 K C -0.326 175.839 176.600 -0.726 0.000 1.078 308 K CA 0.544 56.179 56.287 -1.087 0.000 0.775 308 K CB -1.963 29.843 32.500 -1.155 0.000 1.253 308 K HN 0.220 nan 8.250 nan 0.000 0.486 309 I N 1.488 122.000 120.570 -0.097 0.000 2.436 309 I HA 0.367 4.500 4.170 -0.062 0.000 0.289 309 I C 0.434 176.789 176.117 0.398 0.000 1.010 309 I CA -1.032 60.359 61.300 0.151 0.000 1.098 309 I CB 1.625 39.730 38.000 0.175 0.000 1.266 309 I HN -0.079 nan 8.210 nan 0.000 0.434 310 I N 5.569 126.363 120.570 0.374 0.000 2.312 310 I HA 0.169 4.301 4.170 -0.062 0.000 0.290 310 I C 1.494 177.759 176.117 0.248 0.000 1.008 310 I CA -0.311 61.188 61.300 0.331 0.000 1.226 310 I CB 0.947 39.079 38.000 0.220 0.000 1.371 310 I HN 0.640 nan 8.210 nan 0.000 0.468 311 H N 7.707 126.859 119.070 0.137 0.000 2.326 311 H HA -0.052 4.468 4.556 -0.060 0.000 0.301 311 H C 0.626 175.927 175.328 -0.045 0.000 1.081 311 H CA 1.560 57.576 56.048 -0.053 0.000 1.334 311 H CB 0.576 30.217 29.762 -0.200 0.000 1.385 311 H HN 0.527 nan 8.280 nan 0.000 0.504 312 R N -0.291 120.314 120.500 0.175 0.000 3.922 312 R HA -0.189 4.114 4.340 -0.062 0.000 0.447 312 R C -0.341 176.032 176.300 0.122 0.000 1.035 312 R CA 1.333 57.505 56.100 0.119 0.000 1.289 312 R CB -1.902 28.430 30.300 0.053 0.000 1.906 312 R HN 0.444 nan 8.270 nan 0.000 0.540 313 D N 0.141 120.712 120.400 0.285 0.000 2.940 313 D HA 0.220 4.822 4.640 -0.062 0.000 0.366 313 D C -0.293 176.025 176.300 0.030 0.000 1.446 313 D CA -0.275 53.808 54.000 0.138 0.000 0.780 313 D CB 0.282 41.087 40.800 0.009 0.000 1.206 313 D HN 0.002 nan 8.370 nan 0.000 0.454 314 I N 2.429 122.949 120.570 -0.084 0.000 2.533 314 I HA 0.200 4.332 4.170 -0.062 0.000 0.284 314 I C 0.593 176.496 176.117 -0.357 0.000 1.109 314 I CA 0.404 61.522 61.300 -0.303 0.000 1.412 314 I CB 0.153 38.032 38.000 -0.201 0.000 1.396 314 I HN 0.228 nan 8.210 nan 0.000 0.543 315 K N 5.910 126.059 120.400 -0.419 0.000 2.625 315 K HA 0.423 4.706 4.320 -0.062 0.000 0.284 315 K C -2.966 173.505 176.600 -0.215 0.000 0.984 315 K CA -1.260 54.665 56.287 -0.605 0.000 0.865 315 K CB 1.216 32.898 32.500 -1.364 0.000 1.468 315 K HN -0.078 nan 8.250 nan 0.000 0.407 316 P HA -0.266 nan 4.420 nan 0.000 0.216 316 P C 1.195 178.512 177.300 0.028 0.000 1.154 316 P CA 2.142 65.331 63.100 0.149 0.000 0.865 316 P CB 0.059 31.928 31.700 0.282 0.000 0.789 317 S N -2.206 113.473 115.700 -0.034 0.000 2.515 317 S HA -0.038 4.395 4.470 -0.062 0.000 0.231 317 S C 1.479 176.034 174.600 -0.075 0.000 0.987 317 S CA 0.789 58.961 58.200 -0.048 0.000 0.936 317 S CB -0.927 62.246 63.200 -0.044 0.000 0.766 317 S HN 0.079 nan 8.310 nan 0.000 0.528 318 N N 1.126 119.761 118.700 -0.108 0.000 2.268 318 N HA 0.319 5.021 4.740 -0.062 0.000 0.204 318 N C -0.700 174.755 175.510 -0.092 0.000 1.124 318 N CA 0.130 53.114 53.050 -0.110 0.000 0.838 318 N CB 0.268 38.669 38.487 -0.143 0.000 0.994 318 N HN 0.482 nan 8.380 nan 0.000 0.489 319 L N 1.682 122.869 121.223 -0.060 0.000 2.313 319 L HA 0.442 4.745 4.340 -0.062 0.000 0.273 319 L C -0.331 176.517 176.870 -0.037 0.000 1.028 319 L CA -0.458 54.365 54.840 -0.029 0.000 0.871 319 L CB 0.933 43.008 42.059 0.027 0.000 1.242 319 L HN -0.228 nan 8.230 nan 0.000 0.434 320 L N 3.322 124.533 121.223 -0.020 0.000 2.350 320 L HA 0.467 4.770 4.340 -0.062 0.000 0.275 320 L C 0.030 176.904 176.870 0.006 0.000 1.099 320 L CA -0.873 53.955 54.840 -0.020 0.000 0.808 320 L CB 1.689 43.739 42.059 -0.014 0.000 1.149 320 L HN 0.203 nan 8.230 nan 0.000 0.442 321 V N 1.902 121.814 119.914 -0.003 0.000 2.432 321 V HA 0.452 4.535 4.120 -0.062 0.000 0.275 321 V C 0.844 176.976 176.094 0.063 0.000 1.043 321 V CA -0.319 62.008 62.300 0.046 0.000 0.925 321 V CB 1.032 32.870 31.823 0.024 0.000 0.985 321 V HN 0.933 nan 8.190 nan 0.000 0.466 322 G N 2.097 110.958 108.800 0.101 0.000 2.537 322 G HA2 0.286 4.209 3.960 -0.062 0.000 0.297 322 G HA3 0.286 4.209 3.960 -0.062 0.000 0.297 322 G C 0.743 175.692 174.900 0.082 0.000 1.310 322 G CA -0.150 45.002 45.100 0.086 0.000 1.027 322 G HN 0.603 nan 8.290 nan 0.000 0.505 323 E N 0.214 120.455 120.200 0.069 0.000 2.114 323 E HA -0.208 4.105 4.350 -0.062 0.000 0.199 323 E C 1.784 178.424 176.600 0.068 0.000 1.008 323 E CA 1.890 58.324 56.400 0.057 0.000 0.810 323 E CB -0.178 29.551 29.700 0.048 0.000 0.739 323 E HN 0.570 nan 8.360 nan 0.000 0.456 324 D N -1.645 118.817 120.400 0.103 0.000 2.336 324 D HA 0.058 4.661 4.640 -0.062 0.000 0.229 324 D C 1.277 177.642 176.300 0.108 0.000 1.061 324 D CA 0.955 55.033 54.000 0.130 0.000 0.875 324 D CB -0.172 40.752 40.800 0.206 0.000 0.904 324 D HN 0.310 nan 8.370 nan 0.000 0.525 325 G N -0.357 108.500 108.800 0.095 0.000 2.176 325 G HA2 -0.256 3.667 3.960 -0.062 0.000 0.253 325 G HA3 -0.256 3.667 3.960 -0.062 0.000 0.253 325 G C 0.119 175.125 174.900 0.177 0.000 0.979 325 G CA 0.100 45.248 45.100 0.080 0.000 0.641 325 G HN 0.552 nan 8.290 nan 0.000 0.530 326 H N -0.043 119.191 119.070 0.275 0.000 2.488 326 H HA 0.476 4.996 4.556 -0.060 0.000 0.347 326 H C 0.687 176.127 175.328 0.187 0.000 1.174 326 H CA -0.425 55.758 56.048 0.226 0.000 1.307 326 H CB 1.148 30.958 29.762 0.081 0.000 1.517 326 H HN 0.028 nan 8.280 nan 0.000 0.554 327 I N 1.781 122.535 120.570 0.307 0.000 2.638 327 I HA 0.074 4.207 4.170 -0.062 0.000 0.286 327 I C 0.472 176.674 176.117 0.140 0.000 1.088 327 I CA 0.152 61.566 61.300 0.191 0.000 1.397 327 I CB 0.447 38.562 38.000 0.191 0.000 1.414 327 I HN 0.351 nan 8.210 nan 0.000 0.566 328 K N 6.181 126.643 120.400 0.103 0.000 2.541 328 K HA 0.510 4.793 4.320 -0.062 0.000 0.250 328 K C -0.862 175.791 176.600 0.088 0.000 0.950 328 K CA -0.673 55.678 56.287 0.107 0.000 0.805 328 K CB 2.319 34.881 32.500 0.104 0.000 1.166 328 K HN 0.392 nan 8.250 nan 0.000 0.430 329 I N 2.802 123.437 120.570 0.108 0.000 2.556 329 I HA 0.103 4.236 4.170 -0.062 0.000 0.284 329 I C 0.453 176.685 176.117 0.192 0.000 1.114 329 I CA 0.214 61.546 61.300 0.053 0.000 1.418 329 I CB 0.831 38.829 38.000 -0.003 0.000 1.394 329 I HN 0.655 nan 8.210 nan 0.000 0.552 330 A N 4.327 127.197 122.820 0.083 0.000 2.387 330 A HA 0.586 4.869 4.320 -0.062 0.000 0.298 330 A C -0.297 177.357 177.584 0.117 0.000 1.165 330 A CA -0.464 51.654 52.037 0.136 0.000 0.814 330 A CB 1.054 20.041 19.000 -0.022 0.000 1.357 330 A HN 0.748 nan 8.150 nan 0.000 0.443 331 D N -1.663 118.796 120.400 0.098 0.000 3.357 331 D HA -0.150 4.453 4.640 -0.062 0.000 0.238 331 D C -0.793 175.432 176.300 -0.125 0.000 1.126 331 D CA 0.627 54.628 54.000 0.002 0.000 0.984 331 D CB -1.376 39.372 40.800 -0.087 0.000 0.925 331 D HN 0.392 nan 8.370 nan 0.000 0.414 332 F N 0.201 120.070 119.950 -0.136 0.000 2.663 332 F HA 0.367 4.858 4.527 -0.061 0.000 0.299 332 F C 2.315 177.999 175.800 -0.194 0.000 1.143 332 F CA 0.220 58.071 58.000 -0.249 0.000 1.387 332 F CB 0.326 39.280 39.000 -0.077 0.000 1.019 332 F HN 0.362 nan 8.300 nan 0.000 0.523 333 G N -0.586 108.140 108.800 -0.123 0.000 2.535 333 G HA2 -0.120 3.802 3.960 -0.062 0.000 0.218 333 G HA3 -0.120 3.802 3.960 -0.062 0.000 0.218 333 G C 1.256 176.075 174.900 -0.135 0.000 1.122 333 G CA 1.015 45.981 45.100 -0.222 0.000 0.769 333 G HN 0.348 nan 8.290 nan 0.000 0.549 334 V N 0.632 120.463 119.914 -0.138 0.000 3.372 334 V HA 0.214 4.296 4.120 -0.062 0.000 0.304 334 V C 1.026 177.095 176.094 -0.042 0.000 1.530 334 V CA 0.505 62.772 62.300 -0.055 0.000 1.080 334 V CB 0.309 32.092 31.823 -0.067 0.000 0.929 334 V HN 0.421 nan 8.190 nan 0.000 0.455 335 S N 1.200 116.857 115.700 -0.071 0.000 2.600 335 S HA 0.446 4.878 4.470 -0.062 0.000 0.265 335 S C -0.217 174.427 174.600 0.074 0.000 1.325 335 S CA -0.325 57.865 58.200 -0.018 0.000 1.002 335 S CB 0.991 64.183 63.200 -0.013 0.000 0.921 335 S HN 0.563 nan 8.310 nan 0.000 0.554 336 N N -0.218 118.550 118.700 0.113 0.000 2.328 336 N HA 0.514 5.217 4.740 -0.062 0.000 0.299 336 N C -1.372 174.232 175.510 0.156 0.000 1.179 336 N CA -0.874 52.251 53.050 0.125 0.000 0.793 336 N CB 1.617 40.179 38.487 0.124 0.000 1.366 336 N HN 0.868 nan 8.380 nan 0.000 0.493 337 E N 0.819 121.084 120.200 0.109 0.000 2.195 337 E HA 0.549 4.861 4.350 -0.062 0.000 0.271 337 E C -1.515 175.133 176.600 0.080 0.000 0.923 337 E CA -0.723 55.692 56.400 0.024 0.000 0.790 337 E CB 0.898 30.583 29.700 -0.025 0.000 1.155 337 E HN 0.500 nan 8.360 nan 0.000 0.402 338 F N 0.677 120.617 119.950 -0.017 0.000 2.603 338 F HA 0.634 5.123 4.527 -0.063 0.000 0.317 338 F C -1.055 174.719 175.800 -0.042 0.000 1.066 338 F CA -1.183 56.797 58.000 -0.033 0.000 0.941 338 F CB 1.109 40.083 39.000 -0.043 0.000 1.291 338 F HN 0.150 nan 8.300 nan 0.000 0.472 339 K N 1.567 122.064 120.400 0.163 0.000 2.156 339 K HA 0.754 5.037 4.320 -0.062 0.000 0.254 339 K C 0.084 176.808 176.600 0.206 0.000 0.950 339 K CA -0.436 55.891 56.287 0.066 0.000 0.849 339 K CB 1.630 34.147 32.500 0.028 0.000 1.100 339 K HN 1.209 nan 8.250 nan 0.000 0.434 340 G N 0.409 109.290 108.800 0.135 0.000 2.472 340 G HA2 -0.265 3.658 3.960 -0.062 0.000 0.205 340 G HA3 -0.265 3.658 3.960 -0.062 0.000 0.205 340 G C 0.391 175.421 174.900 0.217 0.000 1.270 340 G CA 0.003 45.187 45.100 0.141 0.000 0.974 340 G HN 0.471 nan 8.290 nan 0.000 0.542 341 S N -0.637 115.140 115.700 0.129 0.000 2.486 341 S HA 0.297 4.730 4.470 -0.062 0.000 0.220 341 S C 0.477 175.071 174.600 -0.009 0.000 1.011 341 S CA 1.786 60.045 58.200 0.098 0.000 0.921 341 S CB -0.222 62.992 63.200 0.023 0.000 0.785 341 S HN 0.859 nan 8.310 nan 0.000 0.517 342 D N -1.150 119.095 120.400 -0.258 0.000 2.692 342 D HA 0.549 5.151 4.640 -0.062 0.000 0.290 342 D C -1.604 174.086 176.300 -1.017 0.000 1.281 342 D CA -0.228 53.250 54.000 -0.869 0.000 0.804 342 D CB 1.634 42.167 40.800 -0.446 0.000 1.331 342 D HN 0.157 nan 8.370 nan 0.000 0.432 343 A N 0.942 123.101 122.820 -1.101 0.000 2.305 343 A HA 0.712 4.995 4.320 -0.062 0.000 0.322 343 A C -0.725 176.676 177.584 -0.305 0.000 1.187 343 A CA -0.462 51.260 52.037 -0.525 0.000 0.825 343 A CB 0.489 19.283 19.000 -0.343 0.000 1.164 343 A HN 0.407 nan 8.150 nan 0.000 0.498 344 L N 3.647 124.743 121.223 -0.210 0.000 2.301 344 L HA 0.409 4.712 4.340 -0.062 0.000 0.278 344 L C -0.749 175.950 176.870 -0.286 0.000 1.022 344 L CA -0.017 54.688 54.840 -0.226 0.000 0.854 344 L CB 0.550 42.511 42.059 -0.163 0.000 1.226 344 L HN 0.603 nan 8.230 nan 0.000 0.429 345 L N 1.627 122.561 121.223 -0.481 0.000 2.332 345 L HA 0.580 4.882 4.340 -0.062 0.000 0.269 345 L C 0.895 177.121 176.870 -1.074 0.000 1.016 345 L CA -0.210 54.249 54.840 -0.635 0.000 0.809 345 L CB 1.906 43.662 42.059 -0.505 0.000 1.280 345 L HN 0.644 nan 8.230 nan 0.000 0.447 346 S N -2.278 113.027 115.700 -0.660 0.000 2.648 346 S HA 0.084 4.517 4.470 -0.062 0.000 0.270 346 S C 0.111 174.690 174.600 -0.035 0.000 1.080 346 S CA -0.609 57.346 58.200 -0.408 0.000 1.159 346 S CB -0.104 62.975 63.200 -0.202 0.000 1.091 346 S HN 0.721 nan 8.310 nan 0.000 0.605 347 N N 1.823 120.527 118.700 0.007 0.000 2.524 347 N HA 0.255 4.957 4.740 -0.062 0.000 0.283 347 N C -1.182 174.460 175.510 0.221 0.000 1.142 347 N CA 0.043 53.156 53.050 0.106 0.000 0.984 347 N CB 0.707 39.227 38.487 0.057 0.000 1.155 347 N HN -0.017 nan 8.380 nan 0.000 0.467 348 T N 0.994 115.629 114.554 0.135 0.000 2.853 348 T HA 0.427 4.739 4.350 -0.062 0.000 0.317 348 T C 0.149 174.885 174.700 0.060 0.000 1.059 348 T CA -0.614 61.534 62.100 0.079 0.000 0.954 348 T CB -0.189 68.687 68.868 0.012 0.000 0.994 348 T HN 0.534 nan 8.240 nan 0.000 0.479 349 V N 0.445 120.397 119.914 0.063 0.000 3.141 349 V HA 1.097 5.180 4.120 -0.062 0.000 0.312 349 V C 0.378 176.500 176.094 0.045 0.000 1.157 349 V CA -0.221 62.113 62.300 0.056 0.000 1.041 349 V CB 1.261 33.121 31.823 0.062 0.000 1.071 349 V HN 1.100 nan 8.190 nan 0.000 0.441 350 G N 0.791 109.615 108.800 0.039 0.000 2.447 350 G HA2 0.096 4.019 3.960 -0.062 0.000 0.220 350 G HA3 0.096 4.019 3.960 -0.062 0.000 0.220 350 G C -0.357 174.576 174.900 0.056 0.000 1.261 350 G CA -0.285 44.837 45.100 0.035 0.000 1.000 350 G HN 1.428 nan 8.290 nan 0.000 0.515 351 T N 3.127 117.728 114.554 0.079 0.000 2.744 351 T HA 0.528 4.841 4.350 -0.062 0.000 0.291 351 T C -1.063 173.776 174.700 0.231 0.000 0.957 351 T CA -0.337 61.845 62.100 0.137 0.000 1.002 351 T CB 1.745 70.673 68.868 0.100 0.000 0.919 351 T HN 0.346 nan 8.240 nan 0.000 0.468 352 P HA -0.276 nan 4.420 nan 0.000 0.218 352 P C 1.493 178.903 177.300 0.184 0.000 1.165 352 P CA 1.490 64.691 63.100 0.169 0.000 0.922 352 P CB 0.067 31.863 31.700 0.160 0.000 0.794 353 A N -2.508 120.443 122.820 0.218 0.000 2.131 353 A HA -0.141 4.142 4.320 -0.062 0.000 0.220 353 A C 1.430 179.000 177.584 -0.022 0.000 1.158 353 A CA 1.391 53.481 52.037 0.087 0.000 0.665 353 A CB -1.456 17.543 19.000 -0.002 0.000 0.795 353 A HN 0.185 nan 8.150 nan 0.000 0.460 354 F N -1.193 118.853 119.950 0.159 0.000 2.653 354 F HA 0.378 4.866 4.527 -0.066 0.000 0.304 354 F C 0.763 176.717 175.800 0.258 0.000 1.092 354 F CA -0.282 57.852 58.000 0.224 0.000 1.279 354 F CB -0.126 38.957 39.000 0.139 0.000 1.044 354 F HN 0.002 nan 8.300 nan 0.000 0.564 355 M N 0.912 120.650 119.600 0.230 0.000 2.217 355 M HA 0.382 4.825 4.480 -0.062 0.000 0.354 355 M C 0.495 176.563 176.300 -0.386 0.000 1.225 355 M CA -0.370 54.909 55.300 -0.035 0.000 1.137 355 M CB 0.802 33.320 32.600 -0.136 0.000 1.576 355 M HN 0.090 nan 8.290 nan 0.000 0.461 356 A N 5.304 127.729 122.820 -0.658 0.000 2.388 356 A HA 0.373 4.655 4.320 -0.062 0.000 0.257 356 A C -1.443 175.526 177.584 -1.025 0.000 1.095 356 A CA -1.392 49.866 52.037 -1.298 0.000 0.791 356 A CB -0.232 18.293 19.000 -0.792 0.000 1.029 356 A HN 0.670 nan 8.150 nan 0.000 0.489 357 P HA -0.238 nan 4.420 nan 0.000 0.216 357 P C 0.917 177.880 177.300 -0.561 0.000 1.150 357 P CA 1.654 64.307 63.100 -0.744 0.000 0.843 357 P CB 0.076 31.362 31.700 -0.690 0.000 0.787 358 E N 0.853 120.721 120.200 -0.554 0.000 2.409 358 E HA -0.086 4.226 4.350 -0.062 0.000 0.198 358 E C 1.507 177.703 176.600 -0.673 0.000 1.024 358 E CA 1.277 57.411 56.400 -0.444 0.000 0.861 358 E CB -0.790 28.726 29.700 -0.305 0.000 0.788 358 E HN 0.368 nan 8.360 nan 0.000 0.521 359 S N 0.170 115.319 115.700 -0.917 0.000 2.556 359 S HA 0.170 4.602 4.470 -0.062 0.000 0.216 359 S C 1.452 175.729 174.600 -0.539 0.000 0.970 359 S CA -0.451 57.053 58.200 -1.159 0.000 0.912 359 S CB -0.228 62.265 63.200 -1.178 0.000 0.790 359 S HN 0.236 nan 8.310 nan 0.000 0.504 360 L N 2.946 123.889 121.223 -0.466 0.000 2.928 360 L HA 0.353 4.656 4.340 -0.062 0.000 0.246 360 L C 0.616 177.356 176.870 -0.216 0.000 1.239 360 L CA -0.471 54.142 54.840 -0.380 0.000 1.035 360 L CB -0.025 41.724 42.059 -0.516 0.000 1.360 360 L HN 0.337 nan 8.230 nan 0.000 0.529 361 S N -1.488 114.119 115.700 -0.155 0.000 2.585 361 S HA 0.137 4.569 4.470 -0.062 0.000 0.273 361 S C 0.767 175.345 174.600 -0.036 0.000 1.339 361 S CA -0.552 57.600 58.200 -0.081 0.000 1.028 361 S CB 1.219 64.391 63.200 -0.046 0.000 0.906 361 S HN 0.345 nan 8.310 nan 0.000 0.528 362 E N 0.494 120.682 120.200 -0.020 0.000 2.489 362 E HA 0.008 4.321 4.350 -0.062 0.000 0.193 362 E C 0.981 177.583 176.600 0.003 0.000 1.057 362 E CA 0.748 57.147 56.400 -0.001 0.000 0.866 362 E CB -0.126 29.573 29.700 -0.001 0.000 0.916 362 E HN 0.931 nan 8.360 nan 0.000 0.500 363 T N -1.734 112.821 114.554 0.001 0.000 3.054 363 T HA 0.152 4.465 4.350 -0.062 0.000 0.255 363 T C 0.922 175.630 174.700 0.014 0.000 1.035 363 T CA -0.477 61.626 62.100 0.005 0.000 0.941 363 T CB 0.211 69.079 68.868 -0.000 0.000 1.026 363 T HN 0.074 nan 8.240 nan 0.000 0.533 364 R N 1.421 121.939 120.500 0.030 0.000 3.418 364 R HA -0.135 4.168 4.340 -0.062 0.000 0.274 364 R C -0.802 175.523 176.300 0.042 0.000 1.108 364 R CA 0.381 56.508 56.100 0.045 0.000 0.741 364 R CB -1.528 28.785 30.300 0.022 0.000 1.223 364 R HN 0.534 nan 8.270 nan 0.000 0.434 365 K N 0.549 120.990 120.400 0.068 0.000 2.149 365 K HA 0.223 4.506 4.320 -0.062 0.000 0.245 365 K C 0.870 177.498 176.600 0.047 0.000 1.024 365 K CA -0.441 55.879 56.287 0.054 0.000 0.899 365 K CB 0.506 33.044 32.500 0.063 0.000 1.038 365 K HN 0.042 nan 8.250 nan 0.000 0.496 366 I N 2.135 122.681 120.570 -0.040 0.000 2.472 366 I HA 0.288 4.421 4.170 -0.062 0.000 0.290 366 I C -0.051 176.005 176.117 -0.101 0.000 1.016 366 I CA -0.202 60.974 61.300 -0.205 0.000 1.348 366 I CB -0.087 37.813 38.000 -0.165 0.000 1.417 366 I HN 0.500 nan 8.210 nan 0.000 0.521 367 F N 1.275 121.180 119.950 -0.074 0.000 2.645 367 F HA 0.615 5.105 4.527 -0.061 0.000 0.310 367 F C -0.045 175.696 175.800 -0.098 0.000 1.102 367 F CA -1.190 56.758 58.000 -0.085 0.000 0.952 367 F CB 0.553 39.495 39.000 -0.097 0.000 1.326 367 F HN 0.226 nan 8.300 nan 0.000 0.456 368 S N 0.542 116.313 115.700 0.119 0.000 2.576 368 S HA 0.399 4.831 4.470 -0.062 0.000 0.276 368 S C 1.030 175.656 174.600 0.044 0.000 1.339 368 S CA 0.011 58.209 58.200 -0.004 0.000 1.039 368 S CB 1.204 64.386 63.200 -0.030 0.000 0.902 368 S HN 1.056 nan 8.310 nan 0.000 0.516 369 G N 1.788 110.522 108.800 -0.110 0.000 2.408 369 G HA2 -0.068 3.855 3.960 -0.062 0.000 0.213 369 G HA3 -0.068 3.855 3.960 -0.062 0.000 0.213 369 G C 1.239 176.078 174.900 -0.103 0.000 1.177 369 G CA 0.152 45.202 45.100 -0.084 0.000 0.802 369 G HN 0.613 nan 8.290 nan 0.000 0.533 370 K N 0.711 120.959 120.400 -0.253 0.000 2.032 370 K HA -0.055 4.228 4.320 -0.062 0.000 0.209 370 K C 2.871 179.476 176.600 0.008 0.000 1.048 370 K CA 1.205 57.323 56.287 -0.282 0.000 0.927 370 K CB -0.266 32.043 32.500 -0.319 0.000 0.712 370 K HN 0.245 nan 8.250 nan 0.000 0.441 371 A N 1.422 124.256 122.820 0.023 0.000 1.978 371 A HA -0.156 4.127 4.320 -0.062 0.000 0.220 371 A C 2.086 179.755 177.584 0.141 0.000 1.170 371 A CA 1.295 53.388 52.037 0.092 0.000 0.636 371 A CB -0.644 18.394 19.000 0.063 0.000 0.810 371 A HN 0.176 nan 8.150 nan 0.000 0.448 372 L N -0.714 120.575 121.223 0.110 0.000 2.017 372 L HA -0.192 4.111 4.340 -0.062 0.000 0.208 372 L C 2.102 179.099 176.870 0.212 0.000 1.073 372 L CA 1.580 56.494 54.840 0.124 0.000 0.745 372 L CB -0.761 41.358 42.059 0.100 0.000 0.894 372 L HN 0.289 nan 8.230 nan 0.000 0.432 373 D N -0.253 120.278 120.400 0.217 0.000 2.144 373 D HA -0.130 4.473 4.640 -0.062 0.000 0.200 373 D C 2.346 178.773 176.300 0.213 0.000 0.978 373 D CA 0.959 55.101 54.000 0.236 0.000 0.833 373 D CB -0.092 40.913 40.800 0.340 0.000 0.961 373 D HN 0.065 nan 8.370 nan 0.000 0.470 374 V N 0.981 121.032 119.914 0.228 0.000 2.343 374 V HA -0.199 3.884 4.120 -0.062 0.000 0.247 374 V C 2.188 178.398 176.094 0.194 0.000 1.051 374 V CA 1.328 63.743 62.300 0.192 0.000 1.036 374 V CB -0.478 31.457 31.823 0.187 0.000 0.654 374 V HN 0.411 nan 8.190 nan 0.000 0.451 375 W N 1.247 122.591 121.300 0.072 0.000 2.338 375 W HA -0.237 4.392 4.660 -0.052 0.000 0.304 375 W C 2.370 178.939 176.519 0.083 0.000 1.212 375 W CA 2.275 59.653 57.345 0.055 0.000 1.264 375 W CB -0.417 29.052 29.460 0.014 0.000 1.142 375 W HN 0.297 nan 8.180 nan 0.000 0.512 376 A N 0.755 123.775 122.820 0.333 0.000 1.969 376 A HA -0.193 4.090 4.320 -0.062 0.000 0.218 376 A C 2.078 179.762 177.584 0.165 0.000 1.169 376 A CA 1.911 54.134 52.037 0.309 0.000 0.635 376 A CB -0.845 18.336 19.000 0.301 0.000 0.810 376 A HN 0.393 nan 8.150 nan 0.000 0.445 377 M N -0.673 118.986 119.600 0.100 0.000 2.229 377 M HA -0.040 4.402 4.480 -0.062 0.000 0.264 377 M C 2.259 178.607 176.300 0.080 0.000 1.063 377 M CA 1.235 56.589 55.300 0.089 0.000 1.114 377 M CB -0.410 32.248 32.600 0.096 0.000 1.387 377 M HN 0.487 nan 8.290 nan 0.000 0.420 378 G N -0.170 108.605 108.800 -0.041 0.000 2.404 378 G HA2 -0.138 3.785 3.960 -0.062 0.000 0.215 378 G HA3 -0.138 3.785 3.960 -0.062 0.000 0.215 378 G C 1.464 176.225 174.900 -0.233 0.000 1.174 378 G CA 0.659 45.652 45.100 -0.178 0.000 0.780 378 G HN 0.293 nan 8.290 nan 0.000 0.537 379 V N 0.987 120.711 119.914 -0.317 0.000 2.490 379 V HA -0.168 3.915 4.120 -0.062 0.000 0.250 379 V C 3.127 179.173 176.094 -0.081 0.000 1.061 379 V CA 2.267 64.376 62.300 -0.319 0.000 1.064 379 V CB -0.723 30.829 31.823 -0.452 0.000 0.670 379 V HN 0.373 nan 8.190 nan 0.000 0.461 380 T N 0.228 114.807 114.554 0.043 0.000 2.777 380 T HA -0.130 4.183 4.350 -0.062 0.000 0.266 380 T C 1.857 176.349 174.700 -0.346 0.000 1.040 380 T CA 1.515 63.619 62.100 0.007 0.000 1.141 380 T CB -0.253 68.578 68.868 -0.062 0.000 0.868 380 T HN 0.294 nan 8.240 nan 0.000 0.444 381 L N 0.318 121.337 121.223 -0.338 0.000 2.093 381 L HA 0.043 4.346 4.340 -0.062 0.000 0.208 381 L C 2.032 178.801 176.870 -0.168 0.000 1.085 381 L CA 1.580 56.157 54.840 -0.438 0.000 0.755 381 L CB -0.911 40.810 42.059 -0.563 0.000 0.904 381 L HN 0.305 nan 8.230 nan 0.000 0.435 382 Y N -0.709 119.486 120.300 -0.176 0.000 2.128 382 Y HA -0.340 4.190 4.550 -0.033 0.000 0.284 382 Y C 2.682 178.640 175.900 0.096 0.000 1.154 382 Y CA 2.231 60.335 58.100 0.006 0.000 1.149 382 Y CB -0.535 37.882 38.460 -0.071 0.000 0.976 382 Y HN 0.289 nan 8.280 nan 0.000 0.505 383 C N -0.389 119.077 119.300 0.276 0.000 2.429 383 C HA -0.175 4.248 4.460 -0.062 0.000 0.277 383 C C 2.526 177.687 174.990 0.284 0.000 1.262 383 C CA 0.554 59.738 59.018 0.276 0.000 1.733 383 C CB -1.774 26.143 27.740 0.295 0.000 2.010 383 C HN 0.586 nan 8.230 nan 0.000 0.483 384 F N 1.529 121.508 119.950 0.050 0.000 2.087 384 F HA -0.156 4.327 4.527 -0.073 0.000 0.299 384 F C 2.342 178.096 175.800 -0.077 0.000 1.100 384 F CA 2.242 60.254 58.000 0.020 0.000 1.226 384 F CB -1.159 37.874 39.000 0.055 0.000 0.983 384 F HN 0.276 nan 8.300 nan 0.000 0.479 385 V N -5.236 114.649 119.914 -0.048 0.000 3.643 385 V HA 0.136 4.219 4.120 -0.062 0.000 0.280 385 V C 1.453 177.218 176.094 -0.548 0.000 1.351 385 V CA 0.473 62.567 62.300 -0.344 0.000 1.073 385 V CB -0.745 30.743 31.823 -0.558 0.000 0.863 385 V HN 0.156 nan 8.190 nan 0.000 0.436 386 F N 1.524 121.374 119.950 -0.166 0.000 2.727 386 F HA 0.615 5.150 4.527 0.013 0.000 0.302 386 F C 2.070 177.830 175.800 -0.068 0.000 1.107 386 F CA 0.570 58.450 58.000 -0.200 0.000 1.277 386 F CB 0.835 39.543 39.000 -0.486 0.000 1.079 386 F HN 0.324 nan 8.300 nan 0.000 0.594 387 G N 1.369 110.249 108.800 0.134 0.000 2.162 387 G HA2 -0.257 3.665 3.960 -0.062 0.000 0.260 387 G HA3 -0.257 3.665 3.960 -0.062 0.000 0.260 387 G C -0.091 174.896 174.900 0.144 0.000 0.976 387 G CA 0.450 45.624 45.100 0.125 0.000 0.655 387 G HN 0.493 nan 8.290 nan 0.000 0.533 388 Q N -1.723 118.191 119.800 0.190 0.000 2.578 388 Q HA 0.600 4.902 4.340 -0.062 0.000 0.284 388 Q C -0.193 175.929 176.000 0.204 0.000 0.960 388 Q CA -0.805 55.096 55.803 0.163 0.000 0.809 388 Q CB 0.441 29.246 28.738 0.111 0.000 1.462 388 Q HN 0.385 nan 8.270 nan 0.000 0.392 389 C N 2.496 121.826 119.300 0.051 0.000 2.689 389 C HA 0.210 4.633 4.460 -0.062 0.000 0.409 389 C C -0.772 174.032 174.990 -0.310 0.000 1.293 389 C CA -0.449 58.480 59.018 -0.147 0.000 2.136 389 C CB 0.043 27.644 27.740 -0.232 0.000 2.719 389 C HN 0.748 nan 8.230 nan 0.000 0.644 390 P HA 0.031 nan 4.420 nan 0.000 0.231 390 P C -0.285 176.339 177.300 -1.126 0.000 1.168 390 P CA 1.078 63.358 63.100 -1.367 0.000 0.779 390 P CB 0.183 30.503 31.700 -2.300 0.000 0.844 391 F N 0.523 120.290 119.950 -0.305 0.000 2.496 391 F HA 0.501 4.995 4.527 -0.054 0.000 0.341 391 F C 0.405 176.134 175.800 -0.117 0.000 1.134 391 F CA -0.769 57.126 58.000 -0.174 0.000 0.968 391 F CB 1.313 40.244 39.000 -0.116 0.000 1.205 391 F HN -0.307 nan 8.300 nan 0.000 0.436 392 M N 2.915 122.555 119.600 0.066 0.000 2.572 392 M HA 0.613 5.056 4.480 -0.062 0.000 0.299 392 M C -1.621 174.701 176.300 0.037 0.000 1.205 392 M CA -0.670 54.652 55.300 0.037 0.000 0.876 392 M CB 3.059 35.660 32.600 0.003 0.000 1.728 392 M HN 0.464 nan 8.290 nan 0.000 0.458 393 D N 0.528 120.946 120.400 0.029 0.000 2.575 393 D HA 0.042 4.645 4.640 -0.062 0.000 0.214 393 D C -0.672 175.633 176.300 0.010 0.000 1.100 393 D CA -0.111 53.898 54.000 0.014 0.000 0.790 393 D CB 1.258 42.063 40.800 0.009 0.000 2.767 393 D HN 0.833 nan 8.370 nan 0.000 0.474 394 E N 0.927 121.129 120.200 0.003 0.000 2.478 394 E HA -0.024 4.288 4.350 -0.062 0.000 0.198 394 E C 0.515 177.108 176.600 -0.012 0.000 1.046 394 E CA 0.317 56.718 56.400 0.002 0.000 0.870 394 E CB 0.519 30.220 29.700 0.003 0.000 0.818 394 E HN -0.050 nan 8.360 nan 0.000 0.527 395 R N 1.348 121.833 120.500 -0.026 0.000 2.215 395 R HA 0.113 4.415 4.340 -0.062 0.000 0.337 395 R C 0.955 177.201 176.300 -0.091 0.000 1.010 395 R CA -0.396 55.673 56.100 -0.051 0.000 0.871 395 R CB 0.643 30.914 30.300 -0.048 0.000 1.134 395 R HN 0.107 nan 8.270 nan 0.000 0.477 396 I N 3.446 123.942 120.570 -0.123 0.000 2.121 396 I HA -0.377 3.755 4.170 -0.062 0.000 0.243 396 I C 1.551 177.372 176.117 -0.492 0.000 1.047 396 I CA 1.905 63.057 61.300 -0.246 0.000 1.308 396 I CB 0.147 38.004 38.000 -0.239 0.000 1.015 396 I HN 0.512 nan 8.210 nan 0.000 0.410 397 M N -0.799 118.572 119.600 -0.381 0.000 2.279 397 M HA -0.195 4.247 4.480 -0.062 0.000 0.264 397 M C 2.430 178.628 176.300 -0.171 0.000 1.062 397 M CA 1.309 56.408 55.300 -0.335 0.000 1.099 397 M CB -1.866 30.628 32.600 -0.177 0.000 1.394 397 M HN 0.416 nan 8.290 nan 0.000 0.426 398 C N -0.244 118.983 119.300 -0.121 0.000 2.476 398 C HA -0.081 4.342 4.460 -0.062 0.000 0.278 398 C C 2.731 177.701 174.990 -0.034 0.000 1.274 398 C CA 0.236 59.218 59.018 -0.060 0.000 1.713 398 C CB -1.161 26.553 27.740 -0.043 0.000 2.039 398 C HN 0.510 nan 8.230 nan 0.000 0.484 399 L N 0.827 122.033 121.223 -0.028 0.000 2.013 399 L HA -0.222 4.081 4.340 -0.062 0.000 0.212 399 L C 2.438 179.350 176.870 0.070 0.000 1.073 399 L CA 2.066 56.926 54.840 0.033 0.000 0.753 399 L CB -1.233 40.866 42.059 0.067 0.000 0.890 399 L HN 0.501 nan 8.230 nan 0.000 0.432 400 H N -1.856 117.162 119.070 -0.086 0.000 2.319 400 H HA -0.182 4.337 4.556 -0.063 0.000 0.299 400 H C 2.424 177.657 175.328 -0.159 0.000 1.092 400 H CA 1.234 57.204 56.048 -0.129 0.000 1.302 400 H CB -0.132 29.567 29.762 -0.106 0.000 1.373 400 H HN 0.456 nan 8.280 nan 0.000 0.497 401 S N 0.284 115.994 115.700 0.015 0.000 2.382 401 S HA -0.155 4.278 4.470 -0.062 0.000 0.228 401 S C 1.994 176.534 174.600 -0.099 0.000 1.027 401 S CA 1.395 59.566 58.200 -0.050 0.000 0.991 401 S CB -0.004 63.173 63.200 -0.038 0.000 0.823 401 S HN 0.291 nan 8.310 nan 0.000 0.469 402 K N 0.467 120.813 120.400 -0.090 0.000 2.025 402 K HA 0.073 4.356 4.320 -0.062 0.000 0.207 402 K C 1.995 178.368 176.600 -0.377 0.000 1.049 402 K CA 1.572 57.789 56.287 -0.118 0.000 0.933 402 K CB -0.298 32.200 32.500 -0.004 0.000 0.714 402 K HN 0.370 nan 8.250 nan 0.000 0.438 403 I N 1.229 121.528 120.570 -0.453 0.000 2.264 403 I HA -0.333 3.800 4.170 -0.062 0.000 0.248 403 I C 1.979 177.713 176.117 -0.638 0.000 1.111 403 I CA 1.454 62.286 61.300 -0.779 0.000 1.382 403 I CB -0.076 37.657 38.000 -0.446 0.000 1.060 403 I HN 0.148 nan 8.210 nan 0.000 0.418 404 K N -0.465 119.694 120.400 -0.400 0.000 2.262 404 K HA 0.061 4.343 4.320 -0.062 0.000 0.200 404 K C 1.791 178.262 176.600 -0.216 0.000 1.049 404 K CA 0.979 57.081 56.287 -0.308 0.000 0.979 404 K CB 0.272 32.632 32.500 -0.233 0.000 0.773 404 K HN 0.177 nan 8.250 nan 0.000 0.474 405 S N -0.136 115.452 115.700 -0.187 0.000 2.593 405 S HA 0.017 4.450 4.470 -0.062 0.000 0.235 405 S C 0.301 174.861 174.600 -0.067 0.000 1.059 405 S CA -0.344 57.791 58.200 -0.107 0.000 0.953 405 S CB 0.679 63.833 63.200 -0.077 0.000 0.897 405 S HN 0.212 nan 8.310 nan 0.000 0.507 406 Q N 2.013 121.771 119.800 -0.071 0.000 2.313 406 Q HA 0.491 4.794 4.340 -0.062 0.000 0.266 406 Q C -0.356 175.723 176.000 0.131 0.000 0.989 406 Q CA -0.373 55.459 55.803 0.048 0.000 0.890 406 Q CB 0.674 29.502 28.738 0.149 0.000 1.200 406 Q HN 0.405 nan 8.270 nan 0.000 0.396 407 A N 4.007 126.877 122.820 0.083 0.000 2.388 407 A HA 0.209 4.492 4.320 -0.062 0.000 0.257 407 A C -0.524 177.084 177.584 0.040 0.000 1.095 407 A CA -0.567 51.508 52.037 0.064 0.000 0.791 407 A CB 0.329 19.339 19.000 0.016 0.000 1.029 407 A HN 0.771 nan 8.150 nan 0.000 0.489 408 L N 1.342 122.552 121.223 -0.021 0.000 2.513 408 L HA 0.345 4.648 4.340 -0.062 0.000 0.272 408 L C 0.173 176.802 176.870 -0.402 0.000 1.187 408 L CA 0.743 55.407 54.840 -0.293 0.000 0.895 408 L CB 0.243 42.089 42.059 -0.355 0.000 1.147 408 L HN 0.779 nan 8.230 nan 0.000 0.483 409 E N 3.616 123.507 120.200 -0.515 0.000 2.256 409 E HA 0.538 4.851 4.350 -0.062 0.000 0.267 409 E C -1.735 174.532 176.600 -0.555 0.000 0.892 409 E CA -0.379 55.783 56.400 -0.396 0.000 0.775 409 E CB 1.078 30.640 29.700 -0.230 0.000 1.207 409 E HN 0.374 nan 8.360 nan 0.000 0.420 410 F N 3.499 123.350 119.950 -0.165 0.000 2.467 410 F HA 0.437 4.930 4.527 -0.057 0.000 0.336 410 F C -1.853 173.774 175.800 -0.289 0.000 1.123 410 F CA -2.279 55.545 58.000 -0.294 0.000 0.964 410 F CB 1.606 40.514 39.000 -0.153 0.000 1.136 410 F HN 0.312 nan 8.300 nan 0.000 0.447 411 P HA 0.116 nan 4.420 nan 0.000 0.271 411 P C 0.145 177.443 177.300 -0.002 0.000 1.226 411 P CA -0.174 62.845 63.100 -0.136 0.000 0.765 411 P CB 0.604 32.186 31.700 -0.197 0.000 0.835 412 D N 1.180 121.591 120.400 0.019 0.000 2.311 412 D HA -0.176 4.427 4.640 -0.062 0.000 0.212 412 D C 0.423 176.756 176.300 0.055 0.000 0.972 412 D CA 1.319 55.342 54.000 0.038 0.000 0.887 412 D CB -0.186 40.627 40.800 0.022 0.000 0.915 412 D HN 0.288 nan 8.370 nan 0.000 0.497 413 Q N -0.211 119.627 119.800 0.063 0.000 2.304 413 Q HA 0.446 4.748 4.340 -0.062 0.000 0.270 413 Q C -2.782 173.297 176.000 0.133 0.000 1.035 413 Q CA -2.140 53.709 55.803 0.076 0.000 0.781 413 Q CB 2.214 30.977 28.738 0.042 0.000 1.261 413 Q HN -0.149 nan 8.270 nan 0.000 0.444 414 P HA 0.101 nan 4.420 nan 0.000 0.272 414 P C -1.107 176.250 177.300 0.095 0.000 1.240 414 P CA -0.313 62.839 63.100 0.087 0.000 0.791 414 P CB 0.568 32.275 31.700 0.011 0.000 0.978 415 D N 1.551 121.964 120.400 0.022 0.000 2.225 415 D HA 0.295 4.897 4.640 -0.062 0.000 0.248 415 D C -0.544 175.723 176.300 -0.054 0.000 1.096 415 D CA -0.218 53.783 54.000 0.001 0.000 0.863 415 D CB 0.517 41.314 40.800 -0.006 0.000 1.156 415 D HN 0.275 nan 8.370 nan 0.000 0.450 416 I N -0.353 120.164 120.570 -0.088 0.000 2.689 416 I HA 0.669 4.802 4.170 -0.062 0.000 0.299 416 I C -0.001 176.036 176.117 -0.133 0.000 1.059 416 I CA -1.251 59.958 61.300 -0.153 0.000 1.055 416 I CB 1.877 39.696 38.000 -0.301 0.000 1.243 416 I HN 0.297 nan 8.210 nan 0.000 0.425 417 A N 3.508 126.280 122.820 -0.079 0.000 2.555 417 A HA 0.099 4.381 4.320 -0.062 0.000 0.233 417 A C 1.115 178.642 177.584 -0.095 0.000 1.060 417 A CA 0.007 52.024 52.037 -0.032 0.000 0.759 417 A CB 0.106 19.157 19.000 0.086 0.000 0.995 417 A HN 0.877 nan 8.150 nan 0.000 0.506 418 E N 1.115 121.280 120.200 -0.059 0.000 2.204 418 E HA -0.187 4.126 4.350 -0.062 0.000 0.195 418 E C 1.396 177.970 176.600 -0.045 0.000 0.990 418 E CA 1.501 57.855 56.400 -0.077 0.000 0.821 418 E CB -0.183 29.496 29.700 -0.034 0.000 0.750 418 E HN 0.887 nan 8.360 nan 0.000 0.477 419 D N 0.434 120.857 120.400 0.038 0.000 2.183 419 D HA -0.152 4.451 4.640 -0.062 0.000 0.203 419 D C 2.065 178.408 176.300 0.072 0.000 0.969 419 D CA 0.344 54.436 54.000 0.153 0.000 0.842 419 D CB -0.580 40.376 40.800 0.261 0.000 0.957 419 D HN 0.153 nan 8.370 nan 0.000 0.484 420 L N 0.594 121.690 121.223 -0.211 0.000 2.056 420 L HA -0.031 4.272 4.340 -0.062 0.000 0.207 420 L C 2.050 178.617 176.870 -0.504 0.000 1.078 420 L CA 1.650 56.054 54.840 -0.726 0.000 0.749 420 L CB -0.548 40.875 42.059 -1.059 0.000 0.901 420 L HN -0.156 nan 8.230 nan 0.000 0.433 421 K N -0.555 119.594 120.400 -0.418 0.000 2.147 421 K HA -0.210 4.073 4.320 -0.062 0.000 0.205 421 K C 1.773 178.301 176.600 -0.120 0.000 1.049 421 K CA 1.533 57.539 56.287 -0.468 0.000 0.936 421 K CB -0.239 31.837 32.500 -0.706 0.000 0.722 421 K HN 0.458 nan 8.250 nan 0.000 0.446 422 D N 1.087 121.443 120.400 -0.074 0.000 2.123 422 D HA -0.124 4.479 4.640 -0.062 0.000 0.200 422 D C 1.831 178.132 176.300 0.002 0.000 0.976 422 D CA 0.594 54.620 54.000 0.044 0.000 0.831 422 D CB 0.091 40.975 40.800 0.141 0.000 0.974 422 D HN 0.024 nan 8.370 nan 0.000 0.469 423 L N 0.332 121.441 121.223 -0.191 0.000 1.994 423 L HA -0.150 4.153 4.340 -0.062 0.000 0.208 423 L C 2.335 179.064 176.870 -0.234 0.000 1.071 423 L CA 1.291 55.868 54.840 -0.439 0.000 0.745 423 L CB -0.358 41.223 42.059 -0.797 0.000 0.892 423 L HN 0.214 nan 8.230 nan 0.000 0.431 424 I N -0.517 119.927 120.570 -0.211 0.000 2.208 424 I HA -0.318 3.815 4.170 -0.062 0.000 0.245 424 I C 2.384 178.489 176.117 -0.020 0.000 1.097 424 I CA 1.759 63.001 61.300 -0.097 0.000 1.363 424 I CB -0.588 37.452 38.000 0.066 0.000 1.051 424 I HN 0.283 nan 8.210 nan 0.000 0.413 425 T N 0.384 114.983 114.554 0.075 0.000 2.833 425 T HA -0.150 4.162 4.350 -0.062 0.000 0.269 425 T C 2.016 176.739 174.700 0.039 0.000 1.054 425 T CA 1.234 63.380 62.100 0.076 0.000 1.135 425 T CB -0.203 68.748 68.868 0.139 0.000 0.869 425 T HN 0.329 nan 8.240 nan 0.000 0.466 426 R N 0.305 120.824 120.500 0.032 0.000 2.093 426 R HA 0.186 4.489 4.340 -0.062 0.000 0.224 426 R C 2.499 178.825 176.300 0.043 0.000 1.101 426 R CA 1.012 57.142 56.100 0.051 0.000 0.979 426 R CB -0.235 30.107 30.300 0.071 0.000 0.877 426 R HN 0.390 nan 8.270 nan 0.000 0.441 427 M N 0.365 119.963 119.600 -0.004 0.000 2.319 427 M HA -0.069 4.374 4.480 -0.062 0.000 0.265 427 M C 1.210 177.467 176.300 -0.072 0.000 1.068 427 M CA 1.256 56.551 55.300 -0.008 0.000 1.118 427 M CB 0.189 32.764 32.600 -0.041 0.000 1.395 427 M HN 0.085 nan 8.290 nan 0.000 0.435 428 L N 0.092 121.220 121.223 -0.159 0.000 2.848 428 L HA 0.138 4.441 4.340 -0.062 0.000 0.240 428 L C 0.177 177.105 176.870 0.097 0.000 1.232 428 L CA -0.507 54.130 54.840 -0.338 0.000 1.031 428 L CB -0.474 41.273 42.059 -0.519 0.000 1.338 428 L HN 0.049 nan 8.230 nan 0.000 0.509 429 D N 1.333 121.834 120.400 0.169 0.000 2.382 429 D HA -0.028 4.575 4.640 -0.062 0.000 0.259 429 D C 1.014 177.487 176.300 0.287 0.000 1.224 429 D CA 0.331 54.443 54.000 0.186 0.000 0.894 429 D CB 1.085 41.963 40.800 0.130 0.000 1.127 429 D HN 0.102 nan 8.370 nan 0.000 0.487 430 K N 2.377 122.920 120.400 0.238 0.000 2.360 430 K HA -0.135 4.148 4.320 -0.062 0.000 0.201 430 K C 0.653 177.255 176.600 0.004 0.000 1.046 430 K CA 0.361 56.715 56.287 0.112 0.000 0.945 430 K CB 0.035 32.547 32.500 0.021 0.000 0.750 430 K HN 0.271 nan 8.250 nan 0.000 0.464 431 N N 0.801 119.525 118.700 0.041 0.000 2.439 431 N HA 0.085 4.788 4.740 -0.062 0.000 0.249 431 N C -2.290 173.239 175.510 0.032 0.000 1.003 431 N CA -2.349 50.708 53.050 0.013 0.000 0.942 431 N CB 1.498 39.997 38.487 0.019 0.000 1.115 431 N HN -0.229 nan 8.380 nan 0.000 0.505 432 P HA -0.126 nan 4.420 nan 0.000 0.216 432 P C 0.741 178.062 177.300 0.034 0.000 1.153 432 P CA 1.177 64.291 63.100 0.023 0.000 0.858 432 P CB 0.433 32.130 31.700 -0.004 0.000 0.789 433 E N -0.394 119.819 120.200 0.022 0.000 2.204 433 E HA -0.108 4.205 4.350 -0.062 0.000 0.195 433 E C 1.705 178.326 176.600 0.034 0.000 0.990 433 E CA 1.651 58.065 56.400 0.023 0.000 0.821 433 E CB -0.723 28.986 29.700 0.015 0.000 0.750 433 E HN 0.411 nan 8.360 nan 0.000 0.477 434 S N -0.532 115.194 115.700 0.043 0.000 2.559 434 S HA 0.148 4.581 4.470 -0.062 0.000 0.226 434 S C 0.957 175.598 174.600 0.069 0.000 1.000 434 S CA -0.540 57.691 58.200 0.052 0.000 0.948 434 S CB 0.478 63.706 63.200 0.046 0.000 0.870 434 S HN 0.008 nan 8.310 nan 0.000 0.497 435 R N 1.798 122.347 120.500 0.081 0.000 2.570 435 R HA 0.268 4.571 4.340 -0.062 0.000 0.277 435 R C 0.113 176.472 176.300 0.099 0.000 1.039 435 R CA -0.339 55.824 56.100 0.105 0.000 1.065 435 R CB 0.177 30.559 30.300 0.136 0.000 0.964 435 R HN 0.481 nan 8.270 nan 0.000 0.428 436 I N 5.507 126.139 120.570 0.103 0.000 2.775 436 I HA -0.088 4.045 4.170 -0.062 0.000 0.290 436 I C 0.076 176.263 176.117 0.115 0.000 1.203 436 I CA -0.088 61.277 61.300 0.108 0.000 1.433 436 I CB 0.651 38.720 38.000 0.116 0.000 1.354 436 I HN 0.488 nan 8.210 nan 0.000 0.579 437 V N 5.963 125.944 119.914 0.112 0.000 2.973 437 V HA 0.248 4.331 4.120 -0.062 0.000 0.314 437 V C 1.024 177.196 176.094 0.130 0.000 1.066 437 V CA -0.629 61.741 62.300 0.116 0.000 1.021 437 V CB 1.384 33.266 31.823 0.099 0.000 1.076 437 V HN 0.701 nan 8.190 nan 0.000 0.462 438 V N 1.826 121.825 119.914 0.141 0.000 2.324 438 V HA -0.120 3.963 4.120 -0.062 0.000 0.250 438 V C -0.157 176.006 176.094 0.115 0.000 1.060 438 V CA 2.797 65.174 62.300 0.127 0.000 1.042 438 V CB -1.868 30.035 31.823 0.133 0.000 0.650 438 V HN 0.839 nan 8.190 nan 0.000 0.450 439 P HA -0.142 nan 4.420 nan 0.000 0.218 439 P C 1.542 178.906 177.300 0.107 0.000 1.148 439 P CA 1.367 64.528 63.100 0.101 0.000 0.822 439 P CB 0.017 31.774 31.700 0.095 0.000 0.784 440 E N -0.781 119.490 120.200 0.119 0.000 2.051 440 E HA -0.067 4.246 4.350 -0.062 0.000 0.189 440 E C 2.057 178.765 176.600 0.180 0.000 0.979 440 E CA 0.677 57.158 56.400 0.135 0.000 0.803 440 E CB -0.552 29.227 29.700 0.132 0.000 0.761 440 E HN 0.216 nan 8.360 nan 0.000 0.451 441 I N 1.754 122.436 120.570 0.187 0.000 2.151 441 I HA -0.346 3.786 4.170 -0.062 0.000 0.243 441 I C 2.623 178.892 176.117 0.253 0.000 1.080 441 I CA 1.329 62.772 61.300 0.239 0.000 1.339 441 I CB -0.283 37.852 38.000 0.225 0.000 1.039 441 I HN 0.046 nan 8.210 nan 0.000 0.409 442 K N 1.019 121.522 120.400 0.173 0.000 2.160 442 K HA -0.167 4.116 4.320 -0.062 0.000 0.206 442 K C 1.578 178.264 176.600 0.143 0.000 1.047 442 K CA 1.389 57.757 56.287 0.135 0.000 0.930 442 K CB -0.028 32.526 32.500 0.089 0.000 0.720 442 K HN 0.355 nan 8.250 nan 0.000 0.450 443 L N 0.286 121.599 121.223 0.152 0.000 2.769 443 L HA 0.127 4.430 4.340 -0.062 0.000 0.240 443 L C 0.700 177.658 176.870 0.146 0.000 1.163 443 L CA -0.604 54.309 54.840 0.123 0.000 0.962 443 L CB 0.067 42.178 42.059 0.087 0.000 1.258 443 L HN 0.202 nan 8.230 nan 0.000 0.513 444 H N 2.059 121.205 119.070 0.127 0.000 2.732 444 H HA 0.076 4.593 4.556 -0.064 0.000 0.351 444 H C -1.781 173.628 175.328 0.136 0.000 1.090 444 H CA -1.183 54.949 56.048 0.141 0.000 1.431 444 H CB 1.854 31.728 29.762 0.187 0.000 1.447 444 H HN -0.138 nan 8.280 nan 0.000 0.582 445 P HA -0.202 nan 4.420 nan 0.000 0.216 445 P C 1.359 178.765 177.300 0.176 0.000 1.157 445 P CA 1.729 64.785 63.100 -0.073 0.000 0.880 445 P CB -0.223 31.355 31.700 -0.203 0.000 0.791 446 W N -0.318 121.166 121.300 0.306 0.000 2.388 446 W HA -0.144 4.449 4.660 -0.112 0.000 0.294 446 W C 1.933 178.548 176.519 0.159 0.000 1.212 446 W CA 1.182 58.653 57.345 0.211 0.000 1.271 446 W CB -0.757 28.804 29.460 0.167 0.000 1.126 446 W HN -0.300 nan 8.180 nan 0.000 0.535 447 V N 0.449 120.555 119.914 0.320 0.000 2.379 447 V HA -0.276 3.806 4.120 -0.062 0.000 0.245 447 V C 2.475 178.551 176.094 -0.030 0.000 1.044 447 V CA 2.512 64.879 62.300 0.112 0.000 1.036 447 V CB -1.420 30.607 31.823 0.341 0.000 0.664 447 V HN 0.406 nan 8.190 nan 0.000 0.453 448 T N -1.875 112.698 114.554 0.030 0.000 3.113 448 T HA -0.001 4.312 4.350 -0.062 0.000 0.256 448 T C 1.117 175.781 174.700 -0.059 0.000 1.131 448 T CA 0.070 62.166 62.100 -0.008 0.000 1.074 448 T CB -0.032 68.849 68.868 0.021 0.000 0.944 448 T HN 0.355 nan 8.240 nan 0.000 0.516 449 R N 0.000 120.437 120.500 -0.105 0.000 2.786 449 R HA 0.000 4.303 4.340 -0.062 0.000 0.208 449 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 449 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 449 R HN 0.000 nan 8.270 nan 0.000 0.535