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 1jms_1_A DATA FIRST_RESID 148 DATA SEQUENCE KKISQYACQR RTTLNNYNQL FTDALDILAE NDELRENEGS CLAFMRASSV DATA SEQUENCE LKSLPFPITS MKDTEGIPCL GDKVKSIIEG IIEDGESSEA KAVLNDERYK DATA SEQUENCE SFKLFTSVFG VGLKTAEKWF RMGFRTLSKI QSDKSLRFTQ MQKAGFLYYE DATA SEQUENCE DLVSCVNRPE AEAVSMLVKE AVVTFLPDAL VTMTGGFRRG KMTGHDVDFL DATA SEQUENCE ITSPEATEDE EQQLLHKVTD FWKQQGLLLY CDILESTFEK FKQPSRKVDA DATA SEQUENCE LDHFQKCFLI LKLDHGRVHS EKSXXXEGKG WKAIRVDLVM CPYDRRAFAL DATA SEQUENCE LGWTGSRQFE RDLRRYATHE RKMMLDNHAL YDRTKRVFLE AESEEEIFAH DATA SEQUENCE LGLDYIEPWE RNA 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 148 K HA 0.000 nan 4.320 nan 0.000 0.191 148 K C 0.000 176.612 176.600 0.020 0.000 0.988 148 K CA 0.000 56.297 56.287 0.017 0.000 0.838 148 K CB 0.000 32.513 32.500 0.022 0.000 1.064 149 K N 0.874 121.288 120.400 0.023 0.000 2.143 149 K HA 0.781 5.101 4.320 0.000 0.000 0.272 149 K C 0.107 176.724 176.600 0.028 0.000 1.001 149 K CA -0.200 56.100 56.287 0.023 0.000 0.915 149 K CB 0.329 32.842 32.500 0.022 0.000 1.047 149 K HN 0.632 nan 8.250 nan 0.000 0.458 150 I N 2.311 122.896 120.570 0.025 0.000 2.337 150 I HA 0.092 4.262 4.170 0.000 0.000 0.291 150 I C 1.042 177.171 176.117 0.020 0.000 1.046 150 I CA -0.383 60.932 61.300 0.025 0.000 1.324 150 I CB 1.487 39.499 38.000 0.020 0.000 1.409 150 I HN 0.748 nan 8.210 nan 0.000 0.494 151 S N 4.890 120.612 115.700 0.036 0.000 2.572 151 S HA 0.008 4.478 4.470 0.000 0.000 0.279 151 S C 1.125 175.719 174.600 -0.010 0.000 1.341 151 S CA -0.448 57.780 58.200 0.047 0.000 1.043 151 S CB 0.896 64.164 63.200 0.113 0.000 0.887 151 S HN 0.721 nan 8.310 nan 0.000 0.516 152 Q N 2.633 122.369 119.800 -0.105 0.000 2.435 152 Q HA 0.039 4.379 4.340 0.000 0.000 0.207 152 Q C -0.635 175.205 176.000 -0.265 0.000 0.956 152 Q CA 0.865 56.534 55.803 -0.224 0.000 0.917 152 Q CB -0.251 28.276 28.738 -0.352 0.000 0.997 152 Q HN 0.759 nan 8.270 nan 0.000 0.497 153 Y N 0.136 120.440 120.300 0.008 0.000 2.327 153 Y HA 0.454 5.004 4.550 0.000 0.000 0.336 153 Y C 1.149 177.011 175.900 -0.065 0.000 1.035 153 Y CA -0.511 57.574 58.100 -0.025 0.000 1.165 153 Y CB 1.349 39.794 38.460 -0.024 0.000 1.181 153 Y HN 0.065 nan 8.280 nan 0.000 0.494 154 A N 1.508 124.374 122.820 0.077 0.000 2.015 154 A HA -0.193 4.128 4.320 0.000 0.000 0.219 154 A C 1.885 179.455 177.584 -0.024 0.000 1.163 154 A CA 1.479 53.550 52.037 0.056 0.000 0.646 154 A CB -1.143 17.912 19.000 0.091 0.000 0.806 154 A HN 1.021 nan 8.150 nan 0.000 0.448 155 C N -1.973 117.131 119.300 -0.326 0.000 2.511 155 C HA 0.235 4.695 4.460 0.000 0.000 0.277 155 C C 1.352 176.235 174.990 -0.179 0.000 1.451 155 C CA 0.241 58.906 59.018 -0.587 0.000 1.735 155 C CB -1.635 25.590 27.740 -0.858 0.000 1.704 155 C HN 0.596 nan 8.230 nan 0.000 0.571 156 Q N -0.135 119.625 119.800 -0.068 0.000 2.110 156 Q HA 0.363 4.703 4.340 0.000 0.000 0.232 156 Q C -0.201 175.827 176.000 0.046 0.000 0.810 156 Q CA 0.020 55.809 55.803 -0.023 0.000 1.083 156 Q CB 0.634 29.358 28.738 -0.023 0.000 1.193 156 Q HN 0.637 nan 8.270 nan 0.000 0.471 157 R N -0.118 120.434 120.500 0.087 0.000 2.725 157 R HA 0.464 4.804 4.340 0.000 0.000 0.277 157 R C -1.071 175.286 176.300 0.095 0.000 0.987 157 R CA -0.613 55.537 56.100 0.083 0.000 0.901 157 R CB 1.783 32.134 30.300 0.084 0.000 1.207 157 R HN -0.035 nan 8.270 nan 0.000 0.463 158 R N 1.043 121.572 120.500 0.047 0.000 2.229 158 R HA 0.326 4.667 4.340 0.000 0.000 0.332 158 R C -0.912 175.405 176.300 0.029 0.000 0.989 158 R CA -0.300 55.805 56.100 0.008 0.000 0.842 158 R CB 1.711 32.004 30.300 -0.013 0.000 1.119 158 R HN 0.469 nan 8.270 nan 0.000 0.456 159 T N 2.220 116.782 114.554 0.014 0.000 2.912 159 T HA 0.189 4.539 4.350 0.000 0.000 0.326 159 T C 0.430 175.145 174.700 0.024 0.000 1.080 159 T CA -0.768 61.353 62.100 0.035 0.000 1.000 159 T CB 1.214 70.113 68.868 0.052 0.000 1.008 159 T HN 0.606 nan 8.240 nan 0.000 0.473 160 T N 0.472 115.067 114.554 0.068 0.000 2.849 160 T HA 0.515 4.865 4.350 0.000 0.000 0.276 160 T C 1.302 176.042 174.700 0.067 0.000 0.971 160 T CA -0.984 61.177 62.100 0.102 0.000 0.949 160 T CB 0.601 69.559 68.868 0.152 0.000 1.093 160 T HN 0.371 nan 8.240 nan 0.000 0.545 161 L N 0.137 121.394 121.223 0.058 0.000 2.610 161 L HA 0.165 4.505 4.340 0.000 0.000 0.232 161 L C 0.629 177.488 176.870 -0.018 0.000 1.149 161 L CA 0.006 54.855 54.840 0.014 0.000 0.872 161 L CB -0.511 41.550 42.059 0.003 0.000 0.992 161 L HN 0.539 nan 8.230 nan 0.000 0.447 162 N N 1.872 120.565 118.700 -0.011 0.000 2.508 162 N HA 0.017 4.757 4.740 0.000 0.000 0.253 162 N C -0.378 175.060 175.510 -0.121 0.000 1.145 162 N CA 0.141 53.126 53.050 -0.108 0.000 0.973 162 N CB 0.067 38.512 38.487 -0.069 0.000 1.305 162 N HN 0.053 nan 8.380 nan 0.000 0.506 163 N N 1.655 120.273 118.700 -0.137 0.000 2.420 163 N HA 0.061 4.801 4.740 0.000 0.000 0.249 163 N C -0.076 175.361 175.510 -0.122 0.000 1.033 163 N CA -0.219 52.798 53.050 -0.054 0.000 0.944 163 N CB 0.310 38.785 38.487 -0.020 0.000 1.113 163 N HN 0.302 nan 8.380 nan 0.000 0.502 164 Y N 1.927 122.228 120.300 0.002 0.000 2.490 164 Y HA 0.193 4.743 4.550 0.000 0.000 0.281 164 Y C 0.236 176.159 175.900 0.038 0.000 1.174 164 Y CA 0.116 58.221 58.100 0.010 0.000 1.295 164 Y CB 0.196 38.645 38.460 -0.018 0.000 1.062 164 Y HN 0.530 nan 8.280 nan 0.000 0.522 165 N N -0.853 117.950 118.700 0.172 0.000 2.553 165 N HA 0.087 4.827 4.740 0.000 0.000 0.298 165 N C 0.771 176.412 175.510 0.219 0.000 1.596 165 N CA -0.078 53.131 53.050 0.265 0.000 0.910 165 N CB 0.312 38.921 38.487 0.203 0.000 1.336 165 N HN 0.206 nan 8.380 nan 0.000 0.497 166 Q N 0.373 120.230 119.800 0.094 0.000 2.152 166 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 166 Q C 1.484 177.476 176.000 -0.013 0.000 0.985 166 Q CA 1.138 56.959 55.803 0.031 0.000 0.863 166 Q CB 0.016 28.747 28.738 -0.010 0.000 0.904 166 Q HN 0.539 nan 8.270 nan 0.000 0.422 167 L N -0.463 120.702 121.223 -0.097 0.000 2.012 167 L HA -0.209 4.131 4.340 0.000 0.000 0.210 167 L C 2.209 178.909 176.870 -0.283 0.000 1.073 167 L CA 1.442 56.121 54.840 -0.268 0.000 0.748 167 L CB -0.423 41.341 42.059 -0.492 0.000 0.891 167 L HN 0.229 nan 8.230 nan 0.000 0.431 168 F N -0.835 119.108 119.950 -0.012 0.000 2.128 168 F HA -0.159 4.368 4.527 0.000 0.000 0.295 168 F C 2.710 178.502 175.800 -0.012 0.000 1.100 168 F CA 1.272 59.266 58.000 -0.010 0.000 1.260 168 F CB -1.205 37.791 39.000 -0.007 0.000 1.009 168 F HN -0.071 nan 8.300 nan 0.000 0.476 169 T N -0.275 114.393 114.554 0.190 0.000 2.720 169 T HA -0.182 4.168 4.350 0.000 0.000 0.268 169 T C 1.471 176.195 174.700 0.041 0.000 1.037 169 T CA 1.875 64.036 62.100 0.101 0.000 1.144 169 T CB -0.378 68.540 68.868 0.084 0.000 0.864 169 T HN 0.164 nan 8.240 nan 0.000 0.444 170 D N 1.014 121.419 120.400 0.009 0.000 2.144 170 D HA 0.020 4.660 4.640 0.000 0.000 0.200 170 D C 2.309 178.581 176.300 -0.046 0.000 0.978 170 D CA 1.132 55.121 54.000 -0.019 0.000 0.833 170 D CB -0.451 40.330 40.800 -0.032 0.000 0.961 170 D HN 0.416 nan 8.370 nan 0.000 0.470 171 A N 0.680 123.466 122.820 -0.058 0.000 1.898 171 A HA -0.128 4.192 4.320 0.000 0.000 0.216 171 A C 2.101 179.607 177.584 -0.130 0.000 1.181 171 A CA 0.869 52.848 52.037 -0.097 0.000 0.620 171 A CB -0.559 18.392 19.000 -0.082 0.000 0.819 171 A HN 0.120 nan 8.150 nan 0.000 0.442 172 L N 0.281 121.470 121.223 -0.057 0.000 2.046 172 L HA -0.145 4.195 4.340 0.000 0.000 0.208 172 L C 1.830 178.643 176.870 -0.096 0.000 1.077 172 L CA 1.962 56.765 54.840 -0.061 0.000 0.747 172 L CB -1.016 41.095 42.059 0.087 0.000 0.896 172 L HN 0.343 nan 8.230 nan 0.000 0.432 173 D N -0.632 119.743 120.400 -0.041 0.000 2.117 173 D HA -0.165 4.476 4.640 0.000 0.000 0.197 173 D C 2.415 178.675 176.300 -0.066 0.000 0.987 173 D CA 1.162 55.149 54.000 -0.022 0.000 0.829 173 D CB -0.065 40.739 40.800 0.008 0.000 0.961 173 D HN 0.285 nan 8.370 nan 0.000 0.460 174 I N 0.493 120.996 120.570 -0.112 0.000 2.163 174 I HA -0.262 3.908 4.170 0.000 0.000 0.243 174 I C 2.341 178.287 176.117 -0.286 0.000 1.085 174 I CA 0.823 62.023 61.300 -0.166 0.000 1.347 174 I CB -0.168 37.702 38.000 -0.217 0.000 1.044 174 I HN -0.015 nan 8.210 nan 0.000 0.408 175 L N 0.304 121.276 121.223 -0.419 0.000 2.046 175 L HA -0.193 4.147 4.340 0.000 0.000 0.208 175 L C 2.824 179.393 176.870 -0.501 0.000 1.077 175 L CA 1.331 55.773 54.840 -0.663 0.000 0.747 175 L CB -0.801 40.485 42.059 -1.289 0.000 0.896 175 L HN 0.233 nan 8.230 nan 0.000 0.432 176 A N -0.092 122.546 122.820 -0.303 0.000 1.877 176 A HA -0.263 4.057 4.320 0.000 0.000 0.216 176 A C 2.289 179.887 177.584 0.023 0.000 1.186 176 A CA 1.856 53.908 52.037 0.025 0.000 0.620 176 A CB -0.584 18.482 19.000 0.109 0.000 0.822 176 A HN 0.463 nan 8.150 nan 0.000 0.443 177 E N 0.004 120.208 120.200 0.006 0.000 2.085 177 E HA -0.253 4.097 4.350 0.000 0.000 0.194 177 E C 2.045 178.698 176.600 0.087 0.000 0.994 177 E CA 1.316 57.758 56.400 0.070 0.000 0.801 177 E CB -0.271 29.510 29.700 0.136 0.000 0.743 177 E HN 0.726 nan 8.360 nan 0.000 0.453 178 N N 0.265 118.979 118.700 0.024 0.000 2.104 178 N HA -0.192 4.549 4.740 0.000 0.000 0.190 178 N C 1.345 176.843 175.510 -0.019 0.000 1.024 178 N CA 1.534 54.589 53.050 0.008 0.000 0.853 178 N CB -0.089 38.289 38.487 -0.182 0.000 1.008 178 N HN 0.197 nan 8.380 nan 0.000 0.424 179 D N 0.684 121.083 120.400 -0.001 0.000 2.144 179 D HA -0.165 4.476 4.640 0.000 0.000 0.200 179 D C 1.705 178.012 176.300 0.012 0.000 0.978 179 D CA 0.733 54.751 54.000 0.029 0.000 0.833 179 D CB -0.165 40.707 40.800 0.121 0.000 0.961 179 D HN 0.554 nan 8.370 nan 0.000 0.470 180 E N 0.277 120.492 120.200 0.024 0.000 2.077 180 E HA -0.168 4.182 4.350 0.000 0.000 0.193 180 E C 1.863 178.455 176.600 -0.013 0.000 0.989 180 E CA 0.528 56.938 56.400 0.017 0.000 0.800 180 E CB 0.055 29.775 29.700 0.033 0.000 0.746 180 E HN 0.022 nan 8.360 nan 0.000 0.452 181 L N 0.919 122.121 121.223 -0.034 0.000 2.362 181 L HA -0.055 4.285 4.340 0.000 0.000 0.219 181 L C 1.926 178.648 176.870 -0.246 0.000 1.134 181 L CA 1.442 56.216 54.840 -0.110 0.000 0.807 181 L CB -0.353 41.620 42.059 -0.143 0.000 0.927 181 L HN 0.098 nan 8.230 nan 0.000 0.447 182 R N -0.701 119.695 120.500 -0.173 0.000 2.432 182 R HA 0.144 4.484 4.340 0.000 0.000 0.260 182 R C -0.042 176.210 176.300 -0.080 0.000 0.935 182 R CA -0.122 55.875 56.100 -0.171 0.000 1.080 182 R CB 0.266 30.481 30.300 -0.141 0.000 1.155 182 R HN 0.248 nan 8.270 nan 0.000 0.531 183 E N 1.075 121.247 120.200 -0.047 0.000 2.440 183 E HA -0.216 4.135 4.350 0.000 0.000 0.246 183 E C -0.541 176.054 176.600 -0.009 0.000 1.165 183 E CA 0.266 56.657 56.400 -0.016 0.000 0.726 183 E CB -1.069 28.626 29.700 -0.009 0.000 1.271 183 E HN 0.221 nan 8.360 nan 0.000 0.397 184 N N 1.047 119.744 118.700 -0.004 0.000 3.105 184 N HA 0.060 4.800 4.740 0.000 0.000 0.256 184 N C 0.749 176.268 175.510 0.015 0.000 1.174 184 N CA 0.152 53.205 53.050 0.005 0.000 1.030 184 N CB 0.450 38.944 38.487 0.012 0.000 1.305 184 N HN 0.242 nan 8.380 nan 0.000 0.509 185 E N 1.372 121.578 120.200 0.010 0.000 2.063 185 E HA -0.265 4.085 4.350 0.000 0.000 0.221 185 E C 1.705 178.310 176.600 0.008 0.000 1.052 185 E CA 2.072 58.480 56.400 0.012 0.000 0.891 185 E CB -0.290 29.415 29.700 0.008 0.000 0.792 185 E HN 0.660 nan 8.360 nan 0.000 0.482 186 G N 0.409 109.206 108.800 -0.006 0.000 2.599 186 G HA2 -0.402 3.558 3.960 0.000 0.000 0.219 186 G HA3 -0.402 3.558 3.960 0.000 0.000 0.219 186 G C 1.669 176.539 174.900 -0.050 0.000 1.193 186 G CA 1.393 46.477 45.100 -0.027 0.000 0.778 186 G HN 0.335 nan 8.290 nan 0.000 0.589 187 S N -0.902 114.773 115.700 -0.042 0.000 2.370 187 S HA -0.207 4.263 4.470 0.000 0.000 0.226 187 S C 2.474 177.074 174.600 -0.001 0.000 1.033 187 S CA 1.734 59.887 58.200 -0.080 0.000 1.011 187 S CB -0.896 62.315 63.200 0.019 0.000 0.852 187 S HN 0.587 nan 8.310 nan 0.000 0.457 188 C N 0.980 120.337 119.300 0.096 0.000 2.413 188 C HA -0.037 4.423 4.460 0.000 0.000 0.277 188 C C 2.498 177.555 174.990 0.113 0.000 1.228 188 C CA 1.268 60.381 59.018 0.158 0.000 1.731 188 C CB -1.609 26.188 27.740 0.095 0.000 2.042 188 C HN 0.668 nan 8.230 nan 0.000 0.468 189 L N 1.834 123.082 121.223 0.042 0.000 2.083 189 L HA 0.083 4.423 4.340 0.000 0.000 0.209 189 L C 2.626 179.490 176.870 -0.009 0.000 1.083 189 L CA 2.370 57.224 54.840 0.024 0.000 0.752 189 L CB -0.931 41.133 42.059 0.008 0.000 0.899 189 L HN 0.416 nan 8.230 nan 0.000 0.433 190 A N -0.998 121.771 122.820 -0.085 0.000 1.902 190 A HA -0.196 4.124 4.320 0.000 0.000 0.217 190 A C 2.070 179.559 177.584 -0.158 0.000 1.181 190 A CA 1.844 53.775 52.037 -0.176 0.000 0.623 190 A CB -1.000 17.811 19.000 -0.315 0.000 0.818 190 A HN 0.424 nan 8.150 nan 0.000 0.443 191 F N -0.316 119.629 119.950 -0.008 0.000 2.134 191 F HA -0.109 4.418 4.527 0.000 0.000 0.299 191 F C 2.553 178.354 175.800 0.002 0.000 1.097 191 F CA 1.426 59.423 58.000 -0.005 0.000 1.264 191 F CB -0.569 38.426 39.000 -0.007 0.000 1.001 191 F HN 0.111 nan 8.300 nan 0.000 0.479 192 M N -0.788 118.923 119.600 0.186 0.000 2.159 192 M HA -0.194 4.287 4.480 0.000 0.000 0.263 192 M C 2.307 178.653 176.300 0.077 0.000 1.063 192 M CA 1.533 56.902 55.300 0.115 0.000 1.110 192 M CB -0.411 32.242 32.600 0.088 0.000 1.374 192 M HN 0.019 nan 8.290 nan 0.000 0.411 193 R N 0.100 120.627 120.500 0.046 0.000 2.075 193 R HA -0.064 4.276 4.340 0.000 0.000 0.232 193 R C 2.341 178.651 176.300 0.017 0.000 1.126 193 R CA 1.518 57.628 56.100 0.017 0.000 0.963 193 R CB -0.514 29.775 30.300 -0.019 0.000 0.858 193 R HN 0.366 nan 8.270 nan 0.000 0.435 194 A N 0.396 123.232 122.820 0.026 0.000 1.898 194 A HA -0.162 4.158 4.320 0.000 0.000 0.216 194 A C 2.215 179.828 177.584 0.048 0.000 1.181 194 A CA 1.800 53.855 52.037 0.029 0.000 0.620 194 A CB -0.537 18.491 19.000 0.048 0.000 0.819 194 A HN 0.311 nan 8.150 nan 0.000 0.442 195 S N -0.785 114.965 115.700 0.083 0.000 2.383 195 S HA -0.132 4.338 4.470 0.000 0.000 0.227 195 S C 2.307 176.940 174.600 0.055 0.000 1.026 195 S CA 1.817 60.065 58.200 0.079 0.000 0.981 195 S CB -0.430 62.824 63.200 0.091 0.000 0.818 195 S HN 0.600 nan 8.310 nan 0.000 0.472 196 S N 0.273 116.005 115.700 0.053 0.000 2.368 196 S HA -0.080 4.390 4.470 0.000 0.000 0.225 196 S C 1.818 176.440 174.600 0.036 0.000 1.030 196 S CA 1.595 59.825 58.200 0.051 0.000 0.999 196 S CB -0.530 62.704 63.200 0.057 0.000 0.844 196 S HN 0.453 nan 8.310 nan 0.000 0.459 197 V N 2.337 122.261 119.914 0.017 0.000 2.407 197 V HA -0.119 4.002 4.120 0.000 0.000 0.248 197 V C 2.369 178.449 176.094 -0.022 0.000 1.055 197 V CA 1.600 63.899 62.300 -0.002 0.000 1.049 197 V CB -0.901 30.910 31.823 -0.021 0.000 0.662 197 V HN 0.463 nan 8.190 nan 0.000 0.455 198 L N -0.386 120.819 121.223 -0.031 0.000 2.141 198 L HA -0.134 4.206 4.340 0.000 0.000 0.209 198 L C 2.548 179.401 176.870 -0.027 0.000 1.094 198 L CA 1.473 56.273 54.840 -0.067 0.000 0.763 198 L CB -0.657 41.364 42.059 -0.065 0.000 0.908 198 L HN 0.298 nan 8.230 nan 0.000 0.437 199 K N -0.551 119.859 120.400 0.017 0.000 2.283 199 K HA -0.120 4.200 4.320 0.000 0.000 0.202 199 K C 2.273 178.901 176.600 0.047 0.000 1.048 199 K CA 1.167 57.478 56.287 0.040 0.000 0.948 199 K CB -0.099 32.428 32.500 0.045 0.000 0.742 199 K HN 0.088 nan 8.250 nan 0.000 0.458 200 S N 0.626 116.342 115.700 0.028 0.000 2.489 200 S HA 0.061 4.531 4.470 0.000 0.000 0.228 200 S C 0.655 175.264 174.600 0.015 0.000 0.995 200 S CA -0.028 58.192 58.200 0.034 0.000 0.934 200 S CB -0.049 63.169 63.200 0.030 0.000 0.771 200 S HN 0.118 nan 8.310 nan 0.000 0.522 201 L N 2.791 123.986 121.223 -0.047 0.000 2.456 201 L HA 0.192 4.532 4.340 0.000 0.000 0.272 201 L C -1.372 175.427 176.870 -0.117 0.000 1.189 201 L CA -1.046 53.701 54.840 -0.155 0.000 0.846 201 L CB 0.316 42.114 42.059 -0.436 0.000 1.111 201 L HN 0.136 nan 8.230 nan 0.000 0.475 202 P HA 0.047 nan 4.420 nan 0.000 0.255 202 P C -0.602 176.290 177.300 -0.680 0.000 1.248 202 P CA 0.383 63.314 63.100 -0.282 0.000 0.807 202 P CB 0.065 31.734 31.700 -0.051 0.000 1.150 203 F N -1.354 118.260 119.950 -0.560 0.000 2.645 203 F HA 0.816 5.343 4.527 0.000 0.000 0.310 203 F C -3.340 172.391 175.800 -0.115 0.000 1.102 203 F CA -3.149 54.585 58.000 -0.444 0.000 0.952 203 F CB 0.664 39.525 39.000 -0.231 0.000 1.326 203 F HN -0.392 nan 8.300 nan 0.000 0.456 204 P HA 0.413 nan 4.420 nan 0.000 0.288 204 P C -0.619 176.741 177.300 0.100 0.000 1.267 204 P CA -0.143 63.002 63.100 0.075 0.000 0.815 204 P CB 2.177 34.026 31.700 0.249 0.000 0.989 205 I N 2.920 123.458 120.570 -0.054 0.000 2.556 205 I HA 0.054 4.224 4.170 0.000 0.000 0.284 205 I C 1.387 177.605 176.117 0.168 0.000 1.114 205 I CA 0.677 61.956 61.300 -0.035 0.000 1.418 205 I CB 0.646 38.354 38.000 -0.487 0.000 1.394 205 I HN 0.476 nan 8.210 nan 0.000 0.552 206 T N -0.064 114.595 114.554 0.176 0.000 3.144 206 T HA 0.264 4.614 4.350 0.000 0.000 0.290 206 T C 0.059 174.836 174.700 0.128 0.000 0.966 206 T CA -0.161 62.044 62.100 0.176 0.000 0.907 206 T CB 0.018 68.977 68.868 0.151 0.000 1.152 206 T HN 0.637 nan 8.240 nan 0.000 0.532 207 S N -0.142 115.619 115.700 0.102 0.000 2.578 207 S HA 0.518 4.988 4.470 0.000 0.000 0.272 207 S C 0.353 174.981 174.600 0.047 0.000 1.145 207 S CA -0.799 57.444 58.200 0.071 0.000 0.835 207 S CB 1.282 64.515 63.200 0.054 0.000 1.104 207 S HN -0.057 nan 8.310 nan 0.000 0.458 208 M N 1.288 120.911 119.600 0.038 0.000 2.446 208 M HA 0.154 4.634 4.480 0.000 0.000 0.263 208 M C 1.707 178.015 176.300 0.013 0.000 1.066 208 M CA 1.554 56.866 55.300 0.020 0.000 1.087 208 M CB -0.833 31.780 32.600 0.022 0.000 1.406 208 M HN 0.808 nan 8.290 nan 0.000 0.459 209 K N 0.315 120.727 120.400 0.020 0.000 2.097 209 K HA -0.108 4.212 4.320 0.000 0.000 0.205 209 K C 1.104 177.718 176.600 0.023 0.000 1.050 209 K CA 1.561 57.856 56.287 0.014 0.000 0.938 209 K CB -0.334 32.172 32.500 0.010 0.000 0.718 209 K HN 0.283 nan 8.250 nan 0.000 0.442 210 D N -0.486 119.944 120.400 0.050 0.000 2.351 210 D HA -0.097 4.543 4.640 0.000 0.000 0.216 210 D C 1.139 177.502 176.300 0.105 0.000 0.968 210 D CA 1.013 55.083 54.000 0.117 0.000 0.899 210 D CB -0.055 40.891 40.800 0.244 0.000 0.907 210 D HN 0.257 nan 8.370 nan 0.000 0.514 211 T N 0.633 115.202 114.554 0.025 0.000 3.014 211 T HA -0.028 4.322 4.350 0.000 0.000 0.263 211 T C 0.578 175.278 174.700 0.001 0.000 1.078 211 T CA 0.083 62.176 62.100 -0.011 0.000 1.135 211 T CB 0.109 68.951 68.868 -0.043 0.000 0.895 211 T HN 0.231 nan 8.240 nan 0.000 0.480 212 E N 0.618 120.823 120.200 0.007 0.000 2.529 212 E HA 0.260 4.610 4.350 0.000 0.000 0.259 212 E C 1.277 177.881 176.600 0.007 0.000 0.966 212 E CA 0.589 56.990 56.400 0.002 0.000 0.937 212 E CB 0.127 29.827 29.700 0.000 0.000 0.923 212 E HN 0.403 nan 8.360 nan 0.000 0.468 213 G N 3.081 111.880 108.800 -0.001 0.000 2.268 213 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 213 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 213 G C 0.321 175.220 174.900 -0.001 0.000 1.010 213 G CA -0.147 44.954 45.100 0.001 0.000 0.618 213 G HN 0.512 nan 8.290 nan 0.000 0.516 214 I N 4.017 124.584 120.570 -0.005 0.000 2.441 214 I HA 0.336 4.506 4.170 0.000 0.000 0.287 214 I C -1.078 175.020 176.117 -0.031 0.000 1.049 214 I CA -1.897 59.393 61.300 -0.016 0.000 1.381 214 I CB 1.125 39.108 38.000 -0.027 0.000 1.409 214 I HN 0.042 nan 8.210 nan 0.000 0.523 215 P HA 0.193 nan 4.420 nan 0.000 0.279 215 P C 0.051 177.315 177.300 -0.060 0.000 1.276 215 P CA -0.332 62.735 63.100 -0.055 0.000 0.801 215 P CB 1.015 32.674 31.700 -0.068 0.000 1.127 216 C N -2.506 116.751 119.300 -0.072 0.000 4.392 216 C HA -0.128 4.332 4.460 0.000 0.000 0.280 216 C C 0.214 175.167 174.990 -0.060 0.000 1.381 216 C CA -0.012 58.963 59.018 -0.071 0.000 1.871 216 C CB -2.938 24.764 27.740 -0.063 0.000 1.323 216 C HN 0.437 nan 8.230 nan 0.000 0.772 217 L N 1.453 122.642 121.223 -0.056 0.000 2.435 217 L HA 0.605 4.946 4.340 0.000 0.000 0.253 217 L C 1.150 177.990 176.870 -0.050 0.000 1.087 217 L CA 0.707 55.518 54.840 -0.048 0.000 0.950 217 L CB 0.284 42.316 42.059 -0.044 0.000 1.304 217 L HN 0.372 nan 8.230 nan 0.000 0.453 218 G N 0.496 109.257 108.800 -0.064 0.000 2.570 218 G HA2 0.099 4.059 3.960 0.000 0.000 0.276 218 G HA3 0.099 4.059 3.960 0.000 0.000 0.276 218 G C 0.563 175.437 174.900 -0.044 0.000 1.346 218 G CA -0.285 44.777 45.100 -0.064 0.000 1.034 218 G HN 0.530 nan 8.290 nan 0.000 0.512 219 D N -0.737 119.639 120.400 -0.040 0.000 2.183 219 D HA -0.086 4.554 4.640 0.000 0.000 0.203 219 D C 2.215 178.507 176.300 -0.013 0.000 0.969 219 D CA 0.910 54.896 54.000 -0.022 0.000 0.842 219 D CB 0.148 40.935 40.800 -0.021 0.000 0.957 219 D HN 0.279 nan 8.370 nan 0.000 0.484 220 K N 1.214 121.595 120.400 -0.032 0.000 2.026 220 K HA -0.094 4.226 4.320 0.000 0.000 0.208 220 K C 1.928 178.550 176.600 0.038 0.000 1.048 220 K CA 0.905 57.184 56.287 -0.013 0.000 0.929 220 K CB -0.514 31.941 32.500 -0.075 0.000 0.713 220 K HN -0.071 nan 8.250 nan 0.000 0.439 221 V N 1.180 121.103 119.914 0.015 0.000 2.453 221 V HA -0.153 3.967 4.120 0.000 0.000 0.247 221 V C 2.047 178.186 176.094 0.075 0.000 1.048 221 V CA 1.715 64.067 62.300 0.086 0.000 1.049 221 V CB -0.374 31.478 31.823 0.048 0.000 0.672 221 V HN 0.322 nan 8.190 nan 0.000 0.457 222 K N 0.075 120.495 120.400 0.034 0.000 2.209 222 K HA -0.149 4.171 4.320 0.000 0.000 0.204 222 K C 2.438 179.067 176.600 0.049 0.000 1.048 222 K CA 1.460 57.765 56.287 0.030 0.000 0.940 222 K CB -0.278 32.227 32.500 0.007 0.000 0.729 222 K HN 0.449 nan 8.250 nan 0.000 0.451 223 S N 1.314 117.044 115.700 0.050 0.000 2.368 223 S HA -0.099 4.371 4.470 0.000 0.000 0.225 223 S C 1.914 176.556 174.600 0.069 0.000 1.030 223 S CA 0.863 59.094 58.200 0.051 0.000 0.999 223 S CB -0.134 63.093 63.200 0.045 0.000 0.844 223 S HN 0.208 nan 8.310 nan 0.000 0.459 224 I N 1.404 122.030 120.570 0.093 0.000 2.353 224 I HA -0.107 4.064 4.170 0.000 0.000 0.248 224 I C 2.065 178.268 176.117 0.142 0.000 1.119 224 I CA 0.661 62.023 61.300 0.104 0.000 1.417 224 I CB -0.295 37.783 38.000 0.130 0.000 1.078 224 I HN 0.320 nan 8.210 nan 0.000 0.421 225 I N 0.784 121.454 120.570 0.165 0.000 2.226 225 I HA -0.277 3.894 4.170 0.000 0.000 0.245 225 I C 2.534 178.789 176.117 0.231 0.000 1.100 225 I CA 1.552 63.003 61.300 0.252 0.000 1.374 225 I CB -1.262 36.790 38.000 0.088 0.000 1.057 225 I HN 0.407 nan 8.210 nan 0.000 0.413 226 E N 1.196 121.473 120.200 0.129 0.000 2.049 226 E HA -0.224 4.126 4.350 0.000 0.000 0.198 226 E C 2.303 178.957 176.600 0.090 0.000 1.007 226 E CA 1.753 58.211 56.400 0.097 0.000 0.809 226 E CB -0.279 29.458 29.700 0.061 0.000 0.749 226 E HN 0.479 nan 8.360 nan 0.000 0.450 227 G N 1.253 110.097 108.800 0.073 0.000 2.422 227 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 227 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 227 G C 1.564 176.481 174.900 0.029 0.000 1.146 227 G CA 0.669 45.794 45.100 0.042 0.000 0.769 227 G HN 0.227 nan 8.290 nan 0.000 0.547 228 I N 1.447 122.046 120.570 0.048 0.000 2.315 228 I HA -0.085 4.085 4.170 0.000 0.000 0.248 228 I C 2.718 178.829 176.117 -0.010 0.000 1.117 228 I CA 0.676 61.946 61.300 -0.051 0.000 1.404 228 I CB -0.781 37.109 38.000 -0.183 0.000 1.071 228 I HN 0.101 nan 8.210 nan 0.000 0.419 229 I N 0.855 121.511 120.570 0.143 0.000 2.208 229 I HA -0.274 3.896 4.170 0.000 0.000 0.245 229 I C 2.407 178.565 176.117 0.067 0.000 1.097 229 I CA 1.407 62.798 61.300 0.151 0.000 1.363 229 I CB -1.142 36.958 38.000 0.166 0.000 1.051 229 I HN 0.331 nan 8.210 nan 0.000 0.413 230 E N 1.445 121.673 120.200 0.048 0.000 1.999 230 E HA -0.193 4.157 4.350 0.000 0.000 0.198 230 E C 1.721 178.324 176.600 0.005 0.000 0.960 230 E CA 1.388 57.804 56.400 0.026 0.000 0.870 230 E CB -0.027 29.688 29.700 0.023 0.000 0.827 230 E HN 0.245 nan 8.360 nan 0.000 0.511 231 D N -0.999 119.398 120.400 -0.005 0.000 2.172 231 D HA -0.100 4.540 4.640 0.000 0.000 0.196 231 D C 1.146 177.424 176.300 -0.036 0.000 0.999 231 D CA 1.953 55.941 54.000 -0.019 0.000 0.856 231 D CB -0.199 40.588 40.800 -0.023 0.000 0.934 231 D HN 0.551 nan 8.370 nan 0.000 0.453 232 G N -0.209 108.557 108.800 -0.057 0.000 2.176 232 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 232 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 232 G C 0.073 174.895 174.900 -0.130 0.000 0.986 232 G CA 0.402 45.443 45.100 -0.098 0.000 0.643 232 G HN 0.545 nan 8.290 nan 0.000 0.522 233 E N -1.059 119.081 120.200 -0.100 0.000 2.446 233 E HA 0.708 5.058 4.350 0.000 0.000 0.276 233 E C -0.947 175.607 176.600 -0.078 0.000 0.969 233 E CA -0.568 55.772 56.400 -0.100 0.000 0.800 233 E CB 1.474 31.130 29.700 -0.074 0.000 1.341 233 E HN 0.439 nan 8.360 nan 0.000 0.460 234 S N 0.124 115.778 115.700 -0.077 0.000 2.456 234 S HA 0.191 4.661 4.470 0.000 0.000 0.316 234 S C 0.718 175.283 174.600 -0.059 0.000 1.089 234 S CA -0.023 58.142 58.200 -0.059 0.000 1.101 234 S CB 1.059 64.219 63.200 -0.066 0.000 0.995 234 S HN 0.612 nan 8.310 nan 0.000 0.468 235 S N 4.104 119.778 115.700 -0.042 0.000 2.428 235 S HA -0.068 4.402 4.470 0.000 0.000 0.230 235 S C 1.182 175.749 174.600 -0.055 0.000 1.014 235 S CA 0.862 59.038 58.200 -0.041 0.000 0.957 235 S CB -0.476 62.709 63.200 -0.025 0.000 0.784 235 S HN 0.769 nan 8.310 nan 0.000 0.499 236 E N 2.470 122.635 120.200 -0.058 0.000 2.047 236 E HA 0.168 4.518 4.350 0.000 0.000 0.191 236 E C 2.391 178.909 176.600 -0.136 0.000 0.987 236 E CA 1.201 57.553 56.400 -0.080 0.000 0.799 236 E CB -0.760 28.901 29.700 -0.065 0.000 0.752 236 E HN 0.643 nan 8.360 nan 0.000 0.449 237 A N 0.986 123.718 122.820 -0.146 0.000 1.902 237 A HA -0.224 4.096 4.320 0.000 0.000 0.217 237 A C 2.073 179.555 177.584 -0.171 0.000 1.181 237 A CA 1.834 53.757 52.037 -0.190 0.000 0.623 237 A CB -0.425 18.478 19.000 -0.161 0.000 0.818 237 A HN 0.068 nan 8.150 nan 0.000 0.443 238 K N 0.025 120.355 120.400 -0.117 0.000 2.032 238 K HA -0.087 4.233 4.320 0.000 0.000 0.209 238 K C 2.068 178.614 176.600 -0.091 0.000 1.048 238 K CA 1.607 57.841 56.287 -0.089 0.000 0.927 238 K CB -0.515 31.948 32.500 -0.061 0.000 0.712 238 K HN 0.385 nan 8.250 nan 0.000 0.441 239 A N -0.126 122.637 122.820 -0.094 0.000 1.908 239 A HA -0.139 4.181 4.320 0.000 0.000 0.218 239 A C 2.293 179.805 177.584 -0.120 0.000 1.181 239 A CA 1.935 53.922 52.037 -0.083 0.000 0.627 239 A CB -0.768 18.189 19.000 -0.072 0.000 0.818 239 A HN 0.127 nan 8.150 nan 0.000 0.445 240 V N 0.092 119.880 119.914 -0.210 0.000 2.358 240 V HA -0.230 3.890 4.120 0.000 0.000 0.246 240 V C 2.468 178.337 176.094 -0.375 0.000 1.047 240 V CA 1.781 63.868 62.300 -0.355 0.000 1.035 240 V CB -0.754 30.727 31.823 -0.569 0.000 0.658 240 V HN 0.568 nan 8.190 nan 0.000 0.452 241 L N 0.413 121.472 121.223 -0.273 0.000 2.265 241 L HA -0.117 4.223 4.340 0.000 0.000 0.215 241 L C 1.894 178.794 176.870 0.049 0.000 1.117 241 L CA 1.127 55.921 54.840 -0.077 0.000 0.782 241 L CB -0.446 41.583 42.059 -0.049 0.000 0.914 241 L HN 0.445 nan 8.230 nan 0.000 0.441 242 N N -0.909 117.795 118.700 0.007 0.000 2.236 242 N HA -0.006 4.734 4.740 0.000 0.000 0.196 242 N C 0.043 175.587 175.510 0.057 0.000 1.114 242 N CA 0.077 53.149 53.050 0.038 0.000 0.859 242 N CB 0.212 38.707 38.487 0.014 0.000 0.982 242 N HN 0.246 nan 8.380 nan 0.000 0.493 243 D N 1.262 121.695 120.400 0.054 0.000 2.425 243 D HA 0.002 4.642 4.640 0.000 0.000 0.247 243 D C 1.181 177.555 176.300 0.123 0.000 1.147 243 D CA 0.108 54.150 54.000 0.070 0.000 0.879 243 D CB 1.066 41.886 40.800 0.034 0.000 1.179 243 D HN -0.091 nan 8.370 nan 0.000 0.456 244 E N 3.287 123.564 120.200 0.128 0.000 2.047 244 E HA -0.181 4.169 4.350 0.000 0.000 0.191 244 E C 1.814 178.503 176.600 0.147 0.000 0.987 244 E CA 0.685 57.192 56.400 0.178 0.000 0.799 244 E CB -0.201 29.653 29.700 0.256 0.000 0.752 244 E HN 0.564 nan 8.360 nan 0.000 0.449 245 R N -0.069 120.448 120.500 0.027 0.000 2.091 245 R HA -0.209 4.132 4.340 0.000 0.000 0.238 245 R C 2.412 178.616 176.300 -0.160 0.000 1.136 245 R CA 1.476 57.358 56.100 -0.363 0.000 0.959 245 R CB -0.414 29.612 30.300 -0.457 0.000 0.856 245 R HN 0.197 nan 8.270 nan 0.000 0.437 246 Y N 1.329 121.525 120.300 -0.173 0.000 2.145 246 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 246 Y C 1.861 177.727 175.900 -0.057 0.000 1.145 246 Y CA 1.806 59.829 58.100 -0.128 0.000 1.148 246 Y CB -0.018 38.375 38.460 -0.112 0.000 0.981 246 Y HN -0.025 nan 8.280 nan 0.000 0.507 247 K N -0.325 120.039 120.400 -0.060 0.000 2.026 247 K HA -0.154 4.166 4.320 0.000 0.000 0.208 247 K C 2.285 178.737 176.600 -0.246 0.000 1.048 247 K CA 1.720 57.923 56.287 -0.139 0.000 0.929 247 K CB -0.307 32.207 32.500 0.023 0.000 0.713 247 K HN 0.239 nan 8.250 nan 0.000 0.439 248 S N 0.824 116.389 115.700 -0.225 0.000 2.348 248 S HA -0.108 4.362 4.470 0.000 0.000 0.221 248 S C 1.802 175.902 174.600 -0.833 0.000 1.033 248 S CA 1.283 59.133 58.200 -0.583 0.000 1.010 248 S CB -0.363 62.666 63.200 -0.285 0.000 0.891 248 S HN 0.156 nan 8.310 nan 0.000 0.442 249 F N 1.834 121.437 119.950 -0.578 0.000 2.095 249 F HA -0.081 4.446 4.527 0.000 0.000 0.298 249 F C 2.372 177.984 175.800 -0.314 0.000 1.104 249 F CA 1.291 59.067 58.000 -0.374 0.000 1.232 249 F CB -0.379 38.446 39.000 -0.292 0.000 0.987 249 F HN 0.109 nan 8.300 nan 0.000 0.475 250 K N 0.075 120.325 120.400 -0.250 0.000 2.147 250 K HA -0.193 4.127 4.320 0.000 0.000 0.205 250 K C 2.082 178.599 176.600 -0.138 0.000 1.049 250 K CA 1.073 57.205 56.287 -0.258 0.000 0.936 250 K CB -0.335 31.866 32.500 -0.498 0.000 0.722 250 K HN 0.203 nan 8.250 nan 0.000 0.446 251 L N 0.536 121.651 121.223 -0.179 0.000 2.044 251 L HA -0.046 4.294 4.340 0.000 0.000 0.205 251 L C 1.787 178.774 176.870 0.194 0.000 1.075 251 L CA 1.617 56.443 54.840 -0.023 0.000 0.747 251 L CB -0.528 41.482 42.059 -0.081 0.000 0.903 251 L HN 0.191 nan 8.230 nan 0.000 0.435 252 F N -1.065 118.928 119.950 0.072 0.000 2.186 252 F HA -0.194 4.333 4.527 0.000 0.000 0.299 252 F C 2.269 178.093 175.800 0.041 0.000 1.090 252 F CA 0.955 59.033 58.000 0.131 0.000 1.307 252 F CB -0.711 38.369 39.000 0.134 0.000 1.019 252 F HN 0.045 nan 8.300 nan 0.000 0.489 253 T N -0.467 114.180 114.554 0.156 0.000 2.962 253 T HA -0.138 4.212 4.350 0.000 0.000 0.270 253 T C 1.980 176.711 174.700 0.052 0.000 1.088 253 T CA 1.397 63.530 62.100 0.055 0.000 1.127 253 T CB -0.329 68.551 68.868 0.020 0.000 0.883 253 T HN 0.322 nan 8.240 nan 0.000 0.493 254 S N 0.460 116.218 115.700 0.096 0.000 2.603 254 S HA 0.076 4.546 4.470 0.000 0.000 0.229 254 S C 0.650 175.362 174.600 0.187 0.000 0.972 254 S CA -0.247 58.012 58.200 0.098 0.000 0.935 254 S CB -0.354 62.933 63.200 0.144 0.000 0.769 254 S HN 0.183 nan 8.310 nan 0.000 0.536 255 V N 3.143 123.162 119.914 0.175 0.000 2.432 255 V HA 0.369 4.489 4.120 0.000 0.000 0.275 255 V C 0.004 176.111 176.094 0.022 0.000 1.043 255 V CA -1.028 61.330 62.300 0.096 0.000 0.925 255 V CB 0.208 31.934 31.823 -0.162 0.000 0.985 255 V HN 0.477 nan 8.190 nan 0.000 0.466 256 F N 4.589 124.468 119.950 -0.117 0.000 2.602 256 F HA 0.481 5.008 4.527 0.000 0.000 0.385 256 F C 1.285 176.969 175.800 -0.193 0.000 1.063 256 F CA 1.024 58.936 58.000 -0.147 0.000 1.233 256 F CB 0.345 39.261 39.000 -0.140 0.000 1.067 256 F HN 0.814 nan 8.300 nan 0.000 0.564 257 G N 3.551 111.897 108.800 -0.757 0.000 2.194 257 G HA2 -0.195 3.766 3.960 0.000 0.000 0.236 257 G HA3 -0.195 3.766 3.960 0.000 0.000 0.236 257 G C -0.374 174.314 174.900 -0.353 0.000 0.987 257 G CA -0.044 44.658 45.100 -0.663 0.000 0.635 257 G HN 0.822 nan 8.290 nan 0.000 0.520 258 V N 1.976 121.731 119.914 -0.264 0.000 2.348 258 V HA 0.677 4.798 4.120 0.000 0.000 0.270 258 V C 1.162 177.139 176.094 -0.195 0.000 1.037 258 V CA 0.159 62.316 62.300 -0.239 0.000 0.872 258 V CB 0.821 32.541 31.823 -0.172 0.000 1.002 258 V HN 0.672 nan 8.190 nan 0.000 0.464 259 G N 2.989 111.661 108.800 -0.212 0.000 2.557 259 G HA2 0.504 4.464 3.960 0.000 0.000 0.302 259 G HA3 0.504 4.464 3.960 0.000 0.000 0.302 259 G C 0.777 175.606 174.900 -0.120 0.000 1.311 259 G CA -0.768 44.248 45.100 -0.142 0.000 1.030 259 G HN 0.582 nan 8.290 nan 0.000 0.509 260 L N -0.201 121.000 121.223 -0.037 0.000 2.046 260 L HA -0.113 4.227 4.340 0.000 0.000 0.208 260 L C 3.077 179.953 176.870 0.011 0.000 1.077 260 L CA 1.963 56.836 54.840 0.055 0.000 0.747 260 L CB -0.320 41.804 42.059 0.109 0.000 0.896 260 L HN 0.765 nan 8.230 nan 0.000 0.432 261 K N -0.649 119.724 120.400 -0.044 0.000 2.057 261 K HA -0.154 4.166 4.320 0.000 0.000 0.207 261 K C 1.861 178.358 176.600 -0.172 0.000 1.049 261 K CA 1.940 58.190 56.287 -0.062 0.000 0.931 261 K CB -0.749 31.713 32.500 -0.064 0.000 0.714 261 K HN 0.080 nan 8.250 nan 0.000 0.440 262 T N 1.037 115.406 114.554 -0.309 0.000 2.821 262 T HA -0.019 4.331 4.350 0.000 0.000 0.267 262 T C 2.113 176.343 174.700 -0.783 0.000 1.046 262 T CA 1.235 62.967 62.100 -0.613 0.000 1.139 262 T CB -0.277 68.136 68.868 -0.757 0.000 0.871 262 T HN 0.483 nan 8.240 nan 0.000 0.454 263 A N 1.409 123.922 122.820 -0.512 0.000 1.902 263 A HA -0.142 4.178 4.320 0.000 0.000 0.217 263 A C 2.198 179.544 177.584 -0.398 0.000 1.181 263 A CA 1.899 53.700 52.037 -0.393 0.000 0.623 263 A CB -0.612 18.084 19.000 -0.506 0.000 0.818 263 A HN 0.594 nan 8.150 nan 0.000 0.443 264 E N -0.165 119.856 120.200 -0.299 0.000 2.077 264 E HA -0.241 4.109 4.350 0.000 0.000 0.193 264 E C 2.111 178.815 176.600 0.173 0.000 0.989 264 E CA 1.460 57.911 56.400 0.085 0.000 0.800 264 E CB -0.141 29.725 29.700 0.276 0.000 0.746 264 E HN 0.593 nan 8.360 nan 0.000 0.452 265 K N -0.004 120.414 120.400 0.029 0.000 2.020 265 K HA -0.190 4.130 4.320 0.000 0.000 0.212 265 K C 1.933 178.695 176.600 0.270 0.000 1.050 265 K CA 1.832 58.167 56.287 0.080 0.000 0.929 265 K CB -0.248 32.217 32.500 -0.059 0.000 0.714 265 K HN 0.242 nan 8.250 nan 0.000 0.443 266 W N 0.377 121.738 121.300 0.101 0.000 2.358 266 W HA -0.165 4.495 4.660 0.000 0.000 0.303 266 W C 2.148 178.860 176.519 0.322 0.000 1.208 266 W CA 0.383 57.829 57.345 0.169 0.000 1.274 266 W CB -1.360 27.950 29.460 -0.251 0.000 1.138 266 W HN 0.137 nan 8.180 nan 0.000 0.515 267 F N 1.506 121.741 119.950 0.475 0.000 2.095 267 F HA -0.183 4.344 4.527 0.000 0.000 0.298 267 F C 2.308 178.260 175.800 0.253 0.000 1.104 267 F CA 1.910 60.158 58.000 0.413 0.000 1.232 267 F CB -0.477 38.698 39.000 0.291 0.000 0.987 267 F HN -0.248 nan 8.300 nan 0.000 0.475 268 R N -0.532 120.098 120.500 0.215 0.000 2.316 268 R HA 0.005 4.345 4.340 0.000 0.000 0.202 268 R C 1.748 178.027 176.300 -0.034 0.000 1.029 268 R CA 0.740 56.867 56.100 0.045 0.000 1.018 268 R CB -0.224 30.173 30.300 0.163 0.000 0.888 268 R HN 0.394 nan 8.270 nan 0.000 0.471 269 M N -1.347 118.242 119.600 -0.017 0.000 2.441 269 M HA 0.155 4.635 4.480 0.000 0.000 0.244 269 M C 0.901 176.961 176.300 -0.400 0.000 1.122 269 M CA 0.576 55.780 55.300 -0.160 0.000 1.041 269 M CB 1.149 33.706 32.600 -0.072 0.000 1.438 269 M HN 0.408 nan 8.290 nan 0.000 0.484 270 G N 0.361 108.968 108.800 -0.322 0.000 2.195 270 G HA2 -0.212 3.748 3.960 0.000 0.000 0.224 270 G HA3 -0.212 3.748 3.960 0.000 0.000 0.224 270 G C -0.079 174.680 174.900 -0.235 0.000 0.990 270 G CA -0.669 44.229 45.100 -0.337 0.000 0.639 270 G HN 0.290 nan 8.290 nan 0.000 0.514 271 F N 0.965 120.930 119.950 0.024 0.000 2.529 271 F HA 0.598 5.125 4.527 0.000 0.000 0.365 271 F C 1.721 177.716 175.800 0.324 0.000 1.102 271 F CA -0.137 57.907 58.000 0.074 0.000 1.271 271 F CB 0.806 39.755 39.000 -0.085 0.000 1.120 271 F HN -0.080 nan 8.300 nan 0.000 0.579 272 R N -0.052 120.745 120.500 0.494 0.000 2.544 272 R HA 0.117 4.457 4.340 0.000 0.000 0.303 272 R C -0.167 176.370 176.300 0.396 0.000 0.939 272 R CA 0.307 56.675 56.100 0.446 0.000 1.102 272 R CB 0.471 30.912 30.300 0.236 0.000 1.440 272 R HN 0.720 nan 8.270 nan 0.000 0.532 273 T N -2.561 112.200 114.554 0.346 0.000 2.909 273 T HA 0.322 4.672 4.350 0.000 0.000 0.299 273 T C 0.839 175.602 174.700 0.106 0.000 1.073 273 T CA -0.730 61.501 62.100 0.218 0.000 0.999 273 T CB 1.770 70.700 68.868 0.103 0.000 1.098 273 T HN -0.248 nan 8.240 nan 0.000 0.477 274 L N 2.065 123.327 121.223 0.066 0.000 2.079 274 L HA 0.001 4.341 4.340 0.000 0.000 0.210 274 L C 2.918 179.652 176.870 -0.227 0.000 1.081 274 L CA 1.945 56.741 54.840 -0.073 0.000 0.752 274 L CB -1.380 40.616 42.059 -0.105 0.000 0.896 274 L HN 0.964 nan 8.230 nan 0.000 0.433 275 S N -0.962 114.643 115.700 -0.159 0.000 2.359 275 S HA -0.191 4.279 4.470 0.000 0.000 0.224 275 S C 2.102 176.569 174.600 -0.221 0.000 1.035 275 S CA 1.142 59.233 58.200 -0.183 0.000 1.018 275 S CB -0.040 63.100 63.200 -0.099 0.000 0.876 275 S HN 0.296 nan 8.310 nan 0.000 0.448 276 K N 0.990 121.294 120.400 -0.160 0.000 2.147 276 K HA -0.003 4.317 4.320 0.000 0.000 0.205 276 K C 2.034 178.381 176.600 -0.422 0.000 1.049 276 K CA 0.738 56.941 56.287 -0.140 0.000 0.936 276 K CB -0.542 32.005 32.500 0.078 0.000 0.722 276 K HN 0.427 nan 8.250 nan 0.000 0.446 277 I N 1.509 121.683 120.570 -0.660 0.000 2.133 277 I HA -0.235 3.935 4.170 0.000 0.000 0.238 277 I C 2.314 177.987 176.117 -0.741 0.000 1.074 277 I CA 1.375 62.048 61.300 -1.046 0.000 1.342 277 I CB -1.230 36.101 38.000 -1.115 0.000 1.053 277 I HN 0.234 nan 8.210 nan 0.000 0.404 278 Q N 0.687 120.024 119.800 -0.772 0.000 2.135 278 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 278 Q C 2.261 177.999 176.000 -0.437 0.000 0.981 278 Q CA 2.208 57.529 55.803 -0.804 0.000 0.856 278 Q CB -0.194 28.056 28.738 -0.813 0.000 0.902 278 Q HN 0.615 nan 8.270 nan 0.000 0.425 279 S N 0.101 115.605 115.700 -0.327 0.000 2.470 279 S HA -0.060 4.410 4.470 0.000 0.000 0.225 279 S C 0.728 175.238 174.600 -0.150 0.000 1.006 279 S CA -0.113 57.966 58.200 -0.201 0.000 0.934 279 S CB -0.042 63.067 63.200 -0.152 0.000 0.778 279 S HN 0.223 nan 8.310 nan 0.000 0.517 280 D N 2.255 122.542 120.400 -0.188 0.000 2.451 280 D HA -0.009 4.631 4.640 0.000 0.000 0.254 280 D C 0.211 176.457 176.300 -0.090 0.000 1.204 280 D CA 0.216 54.144 54.000 -0.120 0.000 0.896 280 D CB 0.548 41.231 40.800 -0.195 0.000 1.136 280 D HN 0.067 nan 8.370 nan 0.000 0.499 281 K N 2.262 122.631 120.400 -0.053 0.000 2.522 281 K HA -0.023 4.298 4.320 0.000 0.000 0.194 281 K C 1.057 177.633 176.600 -0.041 0.000 1.026 281 K CA 0.071 56.333 56.287 -0.041 0.000 1.119 281 K CB 0.274 32.755 32.500 -0.031 0.000 0.856 281 K HN 0.253 nan 8.250 nan 0.000 0.513 282 S N -0.476 115.192 115.700 -0.054 0.000 2.613 282 S HA 0.224 4.694 4.470 0.000 0.000 0.235 282 S C 0.693 175.227 174.600 -0.109 0.000 1.073 282 S CA -0.368 57.799 58.200 -0.055 0.000 0.899 282 S CB 0.303 63.491 63.200 -0.020 0.000 0.818 282 S HN 0.123 nan 8.310 nan 0.000 0.484 283 L N 2.478 123.581 121.223 -0.199 0.000 2.473 283 L HA 0.360 4.700 4.340 0.000 0.000 0.268 283 L C 0.435 176.990 176.870 -0.525 0.000 1.215 283 L CA 0.063 54.664 54.840 -0.397 0.000 0.823 283 L CB 0.350 42.000 42.059 -0.682 0.000 1.099 283 L HN 0.191 nan 8.230 nan 0.000 0.483 284 R N 1.566 121.721 120.500 -0.575 0.000 2.621 284 R HA 0.581 4.922 4.340 0.000 0.000 0.292 284 R C -1.536 174.457 176.300 -0.510 0.000 0.969 284 R CA -0.635 55.220 56.100 -0.408 0.000 0.887 284 R CB 1.882 32.095 30.300 -0.144 0.000 1.180 284 R HN 0.259 nan 8.270 nan 0.000 0.450 285 F N -0.066 119.942 119.950 0.096 0.000 2.538 285 F HA 0.347 4.874 4.527 0.000 0.000 0.325 285 F C 1.104 176.966 175.800 0.103 0.000 1.066 285 F CA -0.940 57.150 58.000 0.150 0.000 0.946 285 F CB 1.704 40.833 39.000 0.216 0.000 1.199 285 F HN 0.438 nan 8.300 nan 0.000 0.473 286 T N -1.813 112.901 114.554 0.266 0.000 2.813 286 T HA 0.093 4.443 4.350 0.000 0.000 0.297 286 T C 0.898 175.705 174.700 0.178 0.000 1.036 286 T CA -0.444 61.749 62.100 0.154 0.000 1.044 286 T CB 1.012 69.921 68.868 0.069 0.000 0.993 286 T HN 0.605 nan 8.240 nan 0.000 0.535 287 Q N 0.185 120.085 119.800 0.166 0.000 2.135 287 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 287 Q C 2.176 178.315 176.000 0.230 0.000 0.981 287 Q CA 1.892 57.825 55.803 0.217 0.000 0.856 287 Q CB -0.528 28.353 28.738 0.239 0.000 0.902 287 Q HN 0.846 nan 8.270 nan 0.000 0.425 288 M N -0.570 119.107 119.600 0.127 0.000 2.117 288 M HA -0.258 4.222 4.480 0.000 0.000 0.262 288 M C 1.752 177.913 176.300 -0.232 0.000 1.065 288 M CA 1.694 56.868 55.300 -0.210 0.000 1.114 288 M CB 0.039 32.390 32.600 -0.414 0.000 1.361 288 M HN 0.226 nan 8.290 nan 0.000 0.408 289 Q N -0.122 119.621 119.800 -0.095 0.000 2.119 289 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 289 Q C 1.917 177.935 176.000 0.031 0.000 0.972 289 Q CA 1.420 57.186 55.803 -0.062 0.000 0.847 289 Q CB -0.112 28.722 28.738 0.160 0.000 0.903 289 Q HN 0.528 nan 8.270 nan 0.000 0.433 290 K N 0.628 121.114 120.400 0.143 0.000 2.063 290 K HA -0.139 4.181 4.320 0.000 0.000 0.208 290 K C 2.146 178.822 176.600 0.127 0.000 1.048 290 K CA 1.266 57.638 56.287 0.142 0.000 0.928 290 K CB -0.210 32.376 32.500 0.143 0.000 0.713 290 K HN 0.156 nan 8.250 nan 0.000 0.442 291 A N 1.099 124.021 122.820 0.169 0.000 1.930 291 A HA -0.075 4.245 4.320 0.000 0.000 0.217 291 A C 2.391 180.146 177.584 0.285 0.000 1.175 291 A CA 1.812 54.019 52.037 0.284 0.000 0.627 291 A CB -1.045 18.177 19.000 0.370 0.000 0.815 291 A HN 0.437 nan 8.150 nan 0.000 0.443 292 G N -1.309 107.596 108.800 0.175 0.000 2.422 292 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 292 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 292 G C 1.405 176.333 174.900 0.047 0.000 1.146 292 G CA 1.043 46.221 45.100 0.131 0.000 0.769 292 G HN 0.494 nan 8.290 nan 0.000 0.547 293 F N -0.414 119.560 119.950 0.040 0.000 2.187 293 F HA 0.133 4.660 4.527 0.000 0.000 0.295 293 F C 2.391 178.141 175.800 -0.083 0.000 1.091 293 F CA 0.153 58.115 58.000 -0.063 0.000 1.308 293 F CB -0.169 38.671 39.000 -0.267 0.000 1.030 293 F HN 0.080 nan 8.300 nan 0.000 0.487 294 L N -0.441 120.777 121.223 -0.008 0.000 2.127 294 L HA -0.226 4.114 4.340 0.000 0.000 0.211 294 L C 0.674 177.270 176.870 -0.456 0.000 1.089 294 L CA 2.060 56.693 54.840 -0.345 0.000 0.757 294 L CB -0.766 40.898 42.059 -0.659 0.000 0.899 294 L HN 0.230 nan 8.230 nan 0.000 0.434 295 Y N -3.666 116.732 120.300 0.163 0.000 2.706 295 Y HA 0.109 4.659 4.550 0.000 0.000 0.255 295 Y C 1.370 177.330 175.900 0.100 0.000 1.163 295 Y CA -0.564 57.611 58.100 0.124 0.000 1.174 295 Y CB -0.805 37.729 38.460 0.124 0.000 1.200 295 Y HN 0.041 nan 8.280 nan 0.000 0.544 296 Y N 1.823 122.191 120.300 0.113 0.000 2.062 296 Y HA -0.370 4.180 4.550 0.000 0.000 0.276 296 Y C 2.155 178.094 175.900 0.066 0.000 1.189 296 Y CA 2.338 60.484 58.100 0.076 0.000 1.130 296 Y CB 0.010 38.514 38.460 0.074 0.000 0.959 296 Y HN 0.161 nan 8.280 nan 0.000 0.499 297 E N 0.272 120.539 120.200 0.111 0.000 2.049 297 E HA -0.217 4.133 4.350 0.000 0.000 0.198 297 E C 1.897 178.464 176.600 -0.055 0.000 1.007 297 E CA 1.898 58.307 56.400 0.015 0.000 0.809 297 E CB -0.421 29.314 29.700 0.058 0.000 0.749 297 E HN 0.534 nan 8.360 nan 0.000 0.450 298 D N -0.499 119.892 120.400 -0.015 0.000 2.117 298 D HA -0.111 4.529 4.640 0.000 0.000 0.198 298 D C 1.977 178.250 176.300 -0.045 0.000 0.982 298 D CA 0.721 54.706 54.000 -0.025 0.000 0.828 298 D CB -0.159 40.641 40.800 0.000 0.000 0.967 298 D HN 0.214 nan 8.370 nan 0.000 0.464 299 L N 0.710 121.892 121.223 -0.067 0.000 2.201 299 L HA -0.093 4.247 4.340 0.000 0.000 0.212 299 L C 2.454 179.233 176.870 -0.152 0.000 1.105 299 L CA 0.532 55.311 54.840 -0.102 0.000 0.775 299 L CB -0.453 41.542 42.059 -0.107 0.000 0.913 299 L HN 0.019 nan 8.230 nan 0.000 0.440 300 V N -4.365 115.382 119.914 -0.279 0.000 2.548 300 V HA -0.029 4.091 4.120 0.000 0.000 0.249 300 V C 1.347 177.395 176.094 -0.078 0.000 1.055 300 V CA 0.308 62.451 62.300 -0.261 0.000 1.065 300 V CB -0.741 30.845 31.823 -0.395 0.000 0.681 300 V HN 0.210 nan 8.190 nan 0.000 0.462 301 S N 0.585 116.249 115.700 -0.061 0.000 2.516 301 S HA 0.212 4.683 4.470 0.000 0.000 0.282 301 S C 0.510 175.124 174.600 0.023 0.000 1.286 301 S CA -0.434 57.758 58.200 -0.013 0.000 1.066 301 S CB 0.065 63.252 63.200 -0.021 0.000 0.884 301 S HN 0.640 nan 8.310 nan 0.000 0.491 302 C N 3.319 122.639 119.300 0.033 0.000 2.775 302 C HA 0.194 4.654 4.460 0.000 0.000 0.391 302 C C 0.853 175.867 174.990 0.040 0.000 1.295 302 C CA -0.765 58.269 59.018 0.026 0.000 2.119 302 C CB -0.564 27.167 27.740 -0.014 0.000 2.705 302 C HN 0.613 nan 8.230 nan 0.000 0.710 303 V N 3.886 123.848 119.914 0.081 0.000 2.435 303 V HA 0.311 4.431 4.120 0.000 0.000 0.290 303 V C 0.221 176.438 176.094 0.206 0.000 1.030 303 V CA -0.428 61.949 62.300 0.129 0.000 0.881 303 V CB 1.292 33.230 31.823 0.192 0.000 0.983 303 V HN 0.782 nan 8.190 nan 0.000 0.445 304 N N 3.103 121.854 118.700 0.086 0.000 2.413 304 N HA 0.391 5.131 4.740 0.000 0.000 0.266 304 N C 1.113 176.588 175.510 -0.057 0.000 1.238 304 N CA -0.609 52.486 53.050 0.074 0.000 0.972 304 N CB 1.064 39.552 38.487 0.002 0.000 1.210 304 N HN 0.454 nan 8.380 nan 0.000 0.547 305 R N 0.496 120.975 120.500 -0.034 0.000 2.066 305 R HA -0.044 4.297 4.340 0.000 0.000 0.232 305 R C -0.792 175.389 176.300 -0.198 0.000 1.131 305 R CA 1.264 57.242 56.100 -0.203 0.000 0.955 305 R CB -1.195 29.084 30.300 -0.036 0.000 0.851 305 R HN 0.442 nan 8.270 nan 0.000 0.432 306 P HA -0.179 nan 4.420 nan 0.000 0.216 306 P C 0.692 177.916 177.300 -0.125 0.000 1.153 306 P CA 1.490 64.535 63.100 -0.091 0.000 0.858 306 P CB -0.013 31.654 31.700 -0.054 0.000 0.789 307 E N -0.663 119.460 120.200 -0.127 0.000 2.106 307 E HA -0.111 4.239 4.350 0.000 0.000 0.192 307 E C 2.122 178.632 176.600 -0.150 0.000 0.984 307 E CA 1.072 57.402 56.400 -0.117 0.000 0.806 307 E CB -0.583 29.070 29.700 -0.078 0.000 0.750 307 E HN 0.147 nan 8.360 nan 0.000 0.458 308 A N 1.549 124.200 122.820 -0.281 0.000 1.933 308 A HA -0.213 4.107 4.320 0.000 0.000 0.218 308 A C 2.066 179.556 177.584 -0.158 0.000 1.175 308 A CA 1.259 53.074 52.037 -0.370 0.000 0.628 308 A CB -0.242 18.120 19.000 -1.062 0.000 0.814 308 A HN 0.044 nan 8.150 nan 0.000 0.444 309 E N -0.221 119.886 120.200 -0.156 0.000 2.152 309 E HA -0.024 4.326 4.350 0.000 0.000 0.192 309 E C 2.287 178.856 176.600 -0.051 0.000 0.983 309 E CA 1.072 57.433 56.400 -0.064 0.000 0.818 309 E CB -0.397 29.263 29.700 -0.066 0.000 0.758 309 E HN 0.539 nan 8.360 nan 0.000 0.467 310 A N 0.503 123.264 122.820 -0.098 0.000 1.898 310 A HA -0.102 4.218 4.320 0.000 0.000 0.216 310 A C 2.551 180.092 177.584 -0.072 0.000 1.181 310 A CA 1.212 53.180 52.037 -0.116 0.000 0.620 310 A CB -0.551 18.358 19.000 -0.151 0.000 0.819 310 A HN 0.136 nan 8.150 nan 0.000 0.442 311 V N -0.371 119.515 119.914 -0.047 0.000 2.343 311 V HA -0.229 3.892 4.120 0.000 0.000 0.247 311 V C 2.806 178.867 176.094 -0.055 0.000 1.051 311 V CA 2.294 64.571 62.300 -0.038 0.000 1.036 311 V CB -0.815 31.043 31.823 0.057 0.000 0.654 311 V HN 0.661 nan 8.190 nan 0.000 0.451 312 S N -0.641 115.099 115.700 0.067 0.000 2.365 312 S HA -0.267 4.203 4.470 0.000 0.000 0.225 312 S C 2.086 176.641 174.600 -0.074 0.000 1.039 312 S CA 1.920 60.123 58.200 0.006 0.000 1.033 312 S CB -0.270 63.066 63.200 0.227 0.000 0.887 312 S HN 0.395 nan 8.310 nan 0.000 0.447 313 M N 0.779 120.366 119.600 -0.021 0.000 2.108 313 M HA -0.051 4.429 4.480 0.000 0.000 0.261 313 M C 2.199 178.511 176.300 0.019 0.000 1.066 313 M CA 1.313 56.610 55.300 -0.004 0.000 1.107 313 M CB -1.585 31.011 32.600 -0.007 0.000 1.356 313 M HN 0.372 nan 8.290 nan 0.000 0.406 314 L N -0.773 120.461 121.223 0.018 0.000 2.017 314 L HA -0.210 4.130 4.340 0.000 0.000 0.208 314 L C 2.492 179.541 176.870 0.299 0.000 1.073 314 L CA 0.915 55.834 54.840 0.132 0.000 0.745 314 L CB -0.654 41.405 42.059 -0.001 0.000 0.894 314 L HN 0.069 nan 8.230 nan 0.000 0.432 315 V N -0.152 119.846 119.914 0.140 0.000 2.287 315 V HA -0.322 3.798 4.120 0.000 0.000 0.248 315 V C 2.436 178.540 176.094 0.016 0.000 1.053 315 V CA 1.866 64.237 62.300 0.119 0.000 1.027 315 V CB -0.577 31.026 31.823 -0.367 0.000 0.646 315 V HN 0.423 nan 8.190 nan 0.000 0.447 316 K N -0.190 120.191 120.400 -0.032 0.000 2.057 316 K HA -0.192 4.128 4.320 0.000 0.000 0.207 316 K C 2.180 178.775 176.600 -0.009 0.000 1.049 316 K CA 1.667 57.940 56.287 -0.023 0.000 0.931 316 K CB -0.206 32.286 32.500 -0.014 0.000 0.714 316 K HN 0.545 nan 8.250 nan 0.000 0.440 317 E N 0.354 120.577 120.200 0.038 0.000 2.110 317 E HA -0.186 4.164 4.350 0.000 0.000 0.193 317 E C 1.965 178.553 176.600 -0.020 0.000 0.988 317 E CA 1.071 57.492 56.400 0.035 0.000 0.804 317 E CB -0.034 29.734 29.700 0.113 0.000 0.745 317 E HN 0.342 nan 8.360 nan 0.000 0.458 318 A N 0.656 123.495 122.820 0.033 0.000 1.840 318 A HA -0.100 4.220 4.320 0.000 0.000 0.214 318 A C 2.475 179.951 177.584 -0.180 0.000 1.198 318 A CA 0.916 52.877 52.037 -0.125 0.000 0.608 318 A CB -0.705 18.156 19.000 -0.232 0.000 0.839 318 A HN 0.107 nan 8.150 nan 0.000 0.443 319 V N -0.028 119.832 119.914 -0.090 0.000 2.392 319 V HA -0.242 3.878 4.120 0.000 0.000 0.249 319 V C 2.531 178.585 176.094 -0.066 0.000 1.059 319 V CA 2.015 64.296 62.300 -0.031 0.000 1.051 319 V CB -0.741 31.055 31.823 -0.045 0.000 0.658 319 V HN 0.352 nan 8.190 nan 0.000 0.455 320 V N -0.089 119.755 119.914 -0.118 0.000 2.594 320 V HA -0.237 3.883 4.120 0.000 0.000 0.253 320 V C 2.478 178.426 176.094 -0.243 0.000 1.069 320 V CA 2.388 64.606 62.300 -0.136 0.000 1.082 320 V CB -0.841 30.917 31.823 -0.108 0.000 0.680 320 V HN 0.647 nan 8.190 nan 0.000 0.469 321 T N 0.102 114.394 114.554 -0.436 0.000 2.867 321 T HA -0.095 4.255 4.350 0.000 0.000 0.268 321 T C 1.326 175.518 174.700 -0.846 0.000 1.057 321 T CA 1.616 63.258 62.100 -0.763 0.000 1.136 321 T CB -0.271 67.830 68.868 -1.279 0.000 0.874 321 T HN 0.554 nan 8.240 nan 0.000 0.466 322 F N -0.269 119.551 119.950 -0.216 0.000 2.724 322 F HA 0.477 5.004 4.527 0.000 0.000 0.306 322 F C 0.604 176.328 175.800 -0.126 0.000 1.100 322 F CA -0.188 57.709 58.000 -0.171 0.000 1.255 322 F CB 0.619 39.510 39.000 -0.181 0.000 1.072 322 F HN -0.083 nan 8.300 nan 0.000 0.589 323 L N 2.291 123.523 121.223 0.015 0.000 2.440 323 L HA 0.230 4.570 4.340 0.000 0.000 0.261 323 L C -1.848 174.995 176.870 -0.046 0.000 1.382 323 L CA -1.113 53.720 54.840 -0.012 0.000 0.871 323 L CB 1.659 43.719 42.059 0.002 0.000 1.052 323 L HN -0.260 nan 8.230 nan 0.000 0.509 324 P HA -0.192 nan 4.420 nan 0.000 0.224 324 P C 0.512 177.780 177.300 -0.053 0.000 1.142 324 P CA 1.298 64.355 63.100 -0.070 0.000 0.778 324 P CB 0.192 31.847 31.700 -0.076 0.000 0.764 325 D N -1.061 119.309 120.400 -0.051 0.000 2.368 325 D HA 0.137 4.777 4.640 0.000 0.000 0.218 325 D C 0.394 176.671 176.300 -0.039 0.000 1.112 325 D CA -0.465 53.505 54.000 -0.051 0.000 0.834 325 D CB -0.278 40.479 40.800 -0.072 0.000 0.953 325 D HN -0.027 nan 8.370 nan 0.000 0.505 326 A N 0.794 123.598 122.820 -0.027 0.000 2.462 326 A HA 0.461 4.782 4.320 0.000 0.000 0.243 326 A C 0.088 177.681 177.584 0.015 0.000 1.076 326 A CA -0.247 51.786 52.037 -0.007 0.000 0.773 326 A CB 0.272 19.266 19.000 -0.010 0.000 1.010 326 A HN 0.366 nan 8.150 nan 0.000 0.493 327 L N 2.792 124.042 121.223 0.044 0.000 2.296 327 L HA 0.477 4.817 4.340 0.000 0.000 0.286 327 L C -0.825 176.083 176.870 0.063 0.000 1.023 327 L CA -0.703 54.176 54.840 0.065 0.000 0.812 327 L CB 1.602 43.725 42.059 0.107 0.000 1.223 327 L HN 0.398 nan 8.230 nan 0.000 0.421 328 V N 2.300 122.256 119.914 0.071 0.000 2.378 328 V HA 0.425 4.545 4.120 0.000 0.000 0.288 328 V C -0.077 176.118 176.094 0.169 0.000 1.016 328 V CA -0.335 62.025 62.300 0.101 0.000 0.840 328 V CB 1.868 33.721 31.823 0.050 0.000 0.994 328 V HN 0.766 nan 8.190 nan 0.000 0.431 329 T N 6.005 120.682 114.554 0.204 0.000 2.807 329 T HA 0.490 4.840 4.350 0.000 0.000 0.279 329 T C -0.229 174.602 174.700 0.218 0.000 0.993 329 T CA -0.383 61.833 62.100 0.193 0.000 0.970 329 T CB 1.573 70.515 68.868 0.123 0.000 0.950 329 T HN 0.630 nan 8.240 nan 0.000 0.441 330 M N 3.979 123.659 119.600 0.132 0.000 2.185 330 M HA 0.341 4.821 4.480 0.000 0.000 0.357 330 M C 0.549 176.809 176.300 -0.067 0.000 1.260 330 M CA -0.002 55.184 55.300 -0.192 0.000 1.124 330 M CB 0.448 32.940 32.600 -0.180 0.000 1.600 330 M HN 0.931 nan 8.290 nan 0.000 0.467 331 T N 1.801 116.300 114.554 -0.091 0.000 2.688 331 T HA 0.900 5.250 4.350 0.000 0.000 0.249 331 T C 0.704 175.464 174.700 0.100 0.000 0.944 331 T CA -0.069 62.076 62.100 0.076 0.000 1.058 331 T CB 0.335 69.316 68.868 0.188 0.000 1.673 331 T HN 1.070 nan 8.240 nan 0.000 0.565 332 G N -0.111 108.788 108.800 0.165 0.000 2.598 332 G HA2 -0.044 3.917 3.960 0.000 0.000 0.269 332 G HA3 -0.044 3.917 3.960 0.000 0.000 0.269 332 G C 1.094 176.009 174.900 0.025 0.000 1.289 332 G CA 0.436 45.605 45.100 0.114 0.000 0.926 332 G HN 1.641 nan 8.290 nan 0.000 0.567 333 G N -0.951 107.804 108.800 -0.075 0.000 2.513 333 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 333 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 333 G C 1.720 176.494 174.900 -0.210 0.000 1.160 333 G CA 1.810 46.789 45.100 -0.202 0.000 0.767 333 G HN 0.592 nan 8.290 nan 0.000 0.571 334 F N 0.430 120.365 119.950 -0.025 0.000 2.171 334 F HA -0.003 4.524 4.527 0.000 0.000 0.300 334 F C 2.776 178.575 175.800 -0.001 0.000 1.090 334 F CA 1.374 59.358 58.000 -0.026 0.000 1.293 334 F CB -0.086 38.880 39.000 -0.056 0.000 1.013 334 F HN 0.050 nan 8.300 nan 0.000 0.486 335 R N 0.914 121.512 120.500 0.163 0.000 2.148 335 R HA -0.056 4.285 4.340 0.000 0.000 0.227 335 R C 1.746 178.122 176.300 0.125 0.000 1.103 335 R CA 0.989 57.168 56.100 0.132 0.000 0.983 335 R CB -0.087 30.277 30.300 0.107 0.000 0.874 335 R HN 0.170 nan 8.270 nan 0.000 0.451 336 R N -0.709 119.838 120.500 0.077 0.000 2.319 336 R HA 0.110 4.450 4.340 0.000 0.000 0.204 336 R C 0.650 177.018 176.300 0.114 0.000 0.954 336 R CA 0.602 56.744 56.100 0.069 0.000 1.066 336 R CB 0.564 30.857 30.300 -0.011 0.000 0.991 336 R HN 0.501 nan 8.270 nan 0.000 0.486 337 G N 1.553 110.419 108.800 0.110 0.000 2.157 337 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 337 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 337 G C -0.033 174.889 174.900 0.038 0.000 0.982 337 G CA -0.255 44.897 45.100 0.087 0.000 0.650 337 G HN 0.255 nan 8.290 nan 0.000 0.527 338 K N -0.504 119.881 120.400 -0.024 0.000 2.258 338 K HA 0.523 4.843 4.320 0.000 0.000 0.264 338 K C 1.601 178.185 176.600 -0.027 0.000 1.007 338 K CA -0.074 56.149 56.287 -0.106 0.000 0.941 338 K CB 0.432 32.765 32.500 -0.278 0.000 0.966 338 K HN 0.188 nan 8.250 nan 0.000 0.480 339 M N 0.461 120.048 119.600 -0.022 0.000 2.501 339 M HA -0.028 4.452 4.480 0.000 0.000 0.261 339 M C 0.527 176.916 176.300 0.149 0.000 1.129 339 M CA 0.565 55.915 55.300 0.084 0.000 1.126 339 M CB 0.388 33.006 32.600 0.030 0.000 1.359 339 M HN 0.760 nan 8.290 nan 0.000 0.471 340 T N -2.531 111.988 114.554 -0.058 0.000 2.864 340 T HA 0.824 5.174 4.350 0.000 0.000 0.299 340 T C -0.415 174.025 174.700 -0.434 0.000 1.166 340 T CA -0.610 61.452 62.100 -0.064 0.000 1.007 340 T CB 2.397 71.225 68.868 -0.066 0.000 1.219 340 T HN 0.205 nan 8.240 nan 0.000 0.506 341 G N -0.809 107.809 108.800 -0.303 0.000 2.608 341 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 341 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 341 G C -0.460 174.273 174.900 -0.278 0.000 1.425 341 G CA -0.723 44.107 45.100 -0.449 0.000 0.787 341 G HN 0.777 nan 8.290 nan 0.000 0.484 342 H N -0.235 118.833 119.070 -0.002 0.000 2.592 342 H HA 0.176 4.732 4.556 0.000 0.000 0.265 342 H C 0.137 175.493 175.328 0.046 0.000 0.955 342 H CA 1.154 57.212 56.048 0.016 0.000 1.175 342 H CB 0.849 30.612 29.762 0.002 0.000 1.433 342 H HN 0.710 nan 8.280 nan 0.000 0.537 343 D N -0.698 119.807 120.400 0.174 0.000 2.713 343 D HA 0.209 4.849 4.640 0.000 0.000 0.306 343 D C -0.932 175.514 176.300 0.243 0.000 1.299 343 D CA -0.700 53.405 54.000 0.175 0.000 0.823 343 D CB 1.833 42.732 40.800 0.165 0.000 1.353 343 D HN -0.176 nan 8.370 nan 0.000 0.447 344 V N 0.399 120.436 119.914 0.205 0.000 2.531 344 V HA 0.442 4.562 4.120 0.000 0.000 0.301 344 V C -0.936 175.197 176.094 0.065 0.000 1.034 344 V CA -0.774 61.618 62.300 0.153 0.000 0.865 344 V CB 1.524 33.422 31.823 0.125 0.000 0.995 344 V HN 0.476 nan 8.190 nan 0.000 0.424 345 D N 3.163 123.506 120.400 -0.095 0.000 2.228 345 D HA 0.755 5.395 4.640 0.000 0.000 0.247 345 D C -0.907 175.107 176.300 -0.475 0.000 0.995 345 D CA -0.011 53.953 54.000 -0.060 0.000 0.903 345 D CB 2.286 43.206 40.800 0.200 0.000 1.205 345 D HN 0.325 nan 8.370 nan 0.000 0.459 346 F N 0.099 120.040 119.950 -0.015 0.000 2.619 346 F HA 0.372 4.899 4.527 0.000 0.000 0.308 346 F C -0.512 175.194 175.800 -0.157 0.000 1.097 346 F CA -0.943 57.036 58.000 -0.036 0.000 0.953 346 F CB 1.957 40.955 39.000 -0.002 0.000 1.287 346 F HN -0.024 nan 8.300 nan 0.000 0.446 347 L N 4.406 125.678 121.223 0.081 0.000 2.322 347 L HA 0.690 5.031 4.340 0.000 0.000 0.281 347 L C -1.305 175.579 176.870 0.024 0.000 1.014 347 L CA -0.558 54.258 54.840 -0.042 0.000 0.815 347 L CB 1.349 43.397 42.059 -0.019 0.000 1.247 347 L HN 0.595 nan 8.230 nan 0.000 0.421 348 I N 3.738 124.290 120.570 -0.029 0.000 2.465 348 I HA 0.459 4.630 4.170 0.000 0.000 0.291 348 I C -0.352 175.749 176.117 -0.026 0.000 1.014 348 I CA -0.310 60.984 61.300 -0.010 0.000 1.093 348 I CB 2.282 40.268 38.000 -0.023 0.000 1.267 348 I HN 0.489 nan 8.210 nan 0.000 0.431 349 T N 3.270 117.835 114.554 0.017 0.000 2.889 349 T HA 0.449 4.799 4.350 0.000 0.000 0.315 349 T C -1.574 173.181 174.700 0.091 0.000 1.291 349 T CA -0.441 61.689 62.100 0.050 0.000 1.028 349 T CB 1.812 70.729 68.868 0.081 0.000 1.235 349 T HN 0.539 nan 8.240 nan 0.000 0.491 350 S N 3.435 119.182 115.700 0.078 0.000 2.605 350 S HA 0.571 5.041 4.470 0.000 0.000 0.308 350 S C -2.032 172.492 174.600 -0.126 0.000 1.113 350 S CA -1.559 56.636 58.200 -0.009 0.000 1.049 350 S CB 1.590 64.772 63.200 -0.030 0.000 1.001 350 S HN 0.531 nan 8.310 nan 0.000 0.480 351 P HA -0.040 nan 4.420 nan 0.000 0.215 351 P C 0.250 177.318 177.300 -0.387 0.000 1.153 351 P CA 1.232 63.818 63.100 -0.857 0.000 0.853 351 P CB 0.183 31.385 31.700 -0.830 0.000 0.788 352 E N -1.346 118.720 120.200 -0.223 0.000 2.501 352 E HA 0.312 4.662 4.350 0.000 0.000 0.200 352 E C 0.224 176.778 176.600 -0.077 0.000 1.016 352 E CA -0.504 55.819 56.400 -0.129 0.000 0.921 352 E CB 0.247 29.883 29.700 -0.106 0.000 1.034 352 E HN 0.124 nan 8.360 nan 0.000 0.468 353 A N 1.547 124.326 122.820 -0.067 0.000 2.407 353 A HA 0.288 4.609 4.320 0.000 0.000 0.248 353 A C 0.687 178.257 177.584 -0.022 0.000 1.082 353 A CA -0.304 51.711 52.037 -0.037 0.000 0.785 353 A CB 0.217 19.201 19.000 -0.027 0.000 1.020 353 A HN 0.164 nan 8.150 nan 0.000 0.489 354 T N -0.689 113.856 114.554 -0.016 0.000 2.934 354 T HA 0.366 4.716 4.350 0.000 0.000 0.283 354 T C 0.702 175.401 174.700 -0.002 0.000 1.005 354 T CA -0.159 61.936 62.100 -0.008 0.000 1.041 354 T CB 0.913 69.776 68.868 -0.009 0.000 1.042 354 T HN 0.672 nan 8.240 nan 0.000 0.505 355 E N 0.345 120.548 120.200 0.005 0.000 2.233 355 E HA -0.239 4.111 4.350 0.000 0.000 0.199 355 E C 1.307 177.912 176.600 0.007 0.000 1.004 355 E CA 1.583 57.990 56.400 0.012 0.000 0.819 355 E CB -0.128 29.583 29.700 0.018 0.000 0.738 355 E HN 0.825 nan 8.360 nan 0.000 0.478 356 D N 0.839 121.237 120.400 -0.002 0.000 2.091 356 D HA -0.135 4.505 4.640 0.000 0.000 0.199 356 D C 1.716 178.006 176.300 -0.017 0.000 0.980 356 D CA 1.169 55.163 54.000 -0.011 0.000 0.831 356 D CB 0.118 40.909 40.800 -0.015 0.000 0.987 356 D HN 0.159 nan 8.370 nan 0.000 0.460 357 E N 0.164 120.354 120.200 -0.017 0.000 2.031 357 E HA -0.228 4.122 4.350 0.000 0.000 0.193 357 E C 2.131 178.718 176.600 -0.021 0.000 0.994 357 E CA 1.379 57.766 56.400 -0.022 0.000 0.800 357 E CB -0.324 29.366 29.700 -0.018 0.000 0.752 357 E HN 0.630 nan 8.360 nan 0.000 0.447 358 E N 1.006 121.199 120.200 -0.012 0.000 2.204 358 E HA -0.247 4.104 4.350 0.000 0.000 0.195 358 E C 2.146 178.747 176.600 0.001 0.000 0.990 358 E CA 0.932 57.325 56.400 -0.011 0.000 0.821 358 E CB -0.084 29.611 29.700 -0.009 0.000 0.750 358 E HN 0.095 nan 8.360 nan 0.000 0.477 359 Q N 0.127 119.936 119.800 0.014 0.000 2.311 359 Q HA -0.077 4.263 4.340 0.000 0.000 0.203 359 Q C 1.665 177.710 176.000 0.075 0.000 0.954 359 Q CA 0.985 56.815 55.803 0.045 0.000 0.885 359 Q CB 0.315 29.073 28.738 0.034 0.000 0.963 359 Q HN 0.382 nan 8.270 nan 0.000 0.471 360 Q N -0.284 119.526 119.800 0.018 0.000 2.392 360 Q HA 0.021 4.361 4.340 0.000 0.000 0.219 360 Q C 1.999 177.967 176.000 -0.053 0.000 0.895 360 Q CA -0.046 55.759 55.803 0.004 0.000 0.929 360 Q CB 0.068 28.758 28.738 -0.080 0.000 1.077 360 Q HN 0.238 nan 8.270 nan 0.000 0.532 361 L N 1.232 122.399 121.223 -0.093 0.000 1.997 361 L HA -0.223 4.117 4.340 0.000 0.000 0.216 361 L C 2.021 178.757 176.870 -0.224 0.000 1.074 361 L CA 1.833 56.566 54.840 -0.180 0.000 0.763 361 L CB -0.935 41.066 42.059 -0.096 0.000 0.890 361 L HN 0.173 nan 8.230 nan 0.000 0.434 362 L N -1.369 119.765 121.223 -0.149 0.000 2.079 362 L HA -0.288 4.052 4.340 0.000 0.000 0.210 362 L C 2.534 179.249 176.870 -0.259 0.000 1.081 362 L CA 1.629 56.347 54.840 -0.204 0.000 0.752 362 L CB -0.858 41.079 42.059 -0.203 0.000 0.896 362 L HN 0.442 nan 8.230 nan 0.000 0.433 363 H N -0.322 118.647 119.070 -0.169 0.000 2.389 363 H HA -0.117 4.439 4.556 0.000 0.000 0.299 363 H C 2.287 177.470 175.328 -0.242 0.000 1.081 363 H CA 1.298 57.252 56.048 -0.157 0.000 1.345 363 H CB 0.062 29.748 29.762 -0.126 0.000 1.393 363 H HN 0.227 nan 8.280 nan 0.000 0.520 364 K N -0.090 120.124 120.400 -0.310 0.000 2.007 364 K HA -0.075 4.245 4.320 0.000 0.000 0.206 364 K C 2.209 178.463 176.600 -0.577 0.000 1.047 364 K CA 1.219 57.115 56.287 -0.650 0.000 0.937 364 K CB -0.211 31.440 32.500 -1.415 0.000 0.718 364 K HN 0.022 nan 8.250 nan 0.000 0.438 365 V N 1.209 120.785 119.914 -0.563 0.000 2.324 365 V HA -0.301 3.820 4.120 0.000 0.000 0.250 365 V C 2.491 178.311 176.094 -0.456 0.000 1.060 365 V CA 2.361 64.389 62.300 -0.454 0.000 1.042 365 V CB -0.604 30.907 31.823 -0.521 0.000 0.650 365 V HN 0.521 nan 8.190 nan 0.000 0.450 366 T N -1.226 113.187 114.554 -0.234 0.000 2.777 366 T HA -0.194 4.156 4.350 0.000 0.000 0.266 366 T C 1.676 176.409 174.700 0.056 0.000 1.040 366 T CA 1.721 63.824 62.100 0.006 0.000 1.141 366 T CB -0.358 68.512 68.868 0.004 0.000 0.868 366 T HN 0.502 nan 8.240 nan 0.000 0.444 367 D N 0.254 120.658 120.400 0.005 0.000 2.104 367 D HA -0.070 4.570 4.640 0.000 0.000 0.194 367 D C 1.695 178.070 176.300 0.125 0.000 0.994 367 D CA 0.890 54.922 54.000 0.052 0.000 0.830 367 D CB -0.587 40.225 40.800 0.020 0.000 0.959 367 D HN 0.423 nan 8.370 nan 0.000 0.452 368 F N 0.752 120.670 119.950 -0.052 0.000 2.065 368 F HA -0.236 4.291 4.527 0.000 0.000 0.298 368 F C 1.985 177.827 175.800 0.069 0.000 1.112 368 F CA 1.386 59.383 58.000 -0.005 0.000 1.212 368 F CB -0.507 38.471 39.000 -0.036 0.000 0.975 368 F HN 0.048 nan 8.300 nan 0.000 0.476 369 W N 1.110 122.376 121.300 -0.058 0.000 2.425 369 W HA -0.091 4.570 4.660 0.000 0.000 0.277 369 W C 2.336 178.757 176.519 -0.164 0.000 1.231 369 W CA 1.068 58.289 57.345 -0.206 0.000 1.248 369 W CB -1.076 28.330 29.460 -0.091 0.000 1.117 369 W HN 0.147 nan 8.180 nan 0.000 0.568 370 K N 0.209 120.686 120.400 0.128 0.000 2.025 370 K HA -0.184 4.136 4.320 0.000 0.000 0.207 370 K C 1.986 178.590 176.600 0.007 0.000 1.049 370 K CA 1.463 57.784 56.287 0.056 0.000 0.933 370 K CB -0.379 32.155 32.500 0.058 0.000 0.714 370 K HN 0.120 nan 8.250 nan 0.000 0.438 371 Q N 0.597 120.398 119.800 0.002 0.000 2.135 371 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 371 Q C 1.583 177.545 176.000 -0.063 0.000 0.981 371 Q CA 1.514 57.308 55.803 -0.015 0.000 0.856 371 Q CB 0.060 28.809 28.738 0.019 0.000 0.902 371 Q HN 0.368 nan 8.270 nan 0.000 0.425 372 Q N -1.177 118.549 119.800 -0.123 0.000 2.360 372 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 372 Q C 0.572 176.498 176.000 -0.123 0.000 0.915 372 Q CA 0.343 56.062 55.803 -0.141 0.000 0.943 372 Q CB 0.881 29.482 28.738 -0.227 0.000 1.064 372 Q HN 0.480 nan 8.270 nan 0.000 0.511 373 G N 1.300 110.040 108.800 -0.099 0.000 2.176 373 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 373 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 373 G C 0.480 175.267 174.900 -0.188 0.000 1.024 373 G CA 0.234 45.261 45.100 -0.123 0.000 0.755 373 G HN 0.381 nan 8.290 nan 0.000 0.507 374 L N -0.946 120.173 121.223 -0.172 0.000 2.554 374 L HA 0.330 4.670 4.340 0.000 0.000 0.225 374 L C 1.177 177.894 176.870 -0.255 0.000 1.104 374 L CA -0.256 54.421 54.840 -0.273 0.000 0.866 374 L CB 0.083 41.930 42.059 -0.353 0.000 1.047 374 L HN 0.248 nan 8.230 nan 0.000 0.468 375 L N 2.087 123.241 121.223 -0.115 0.000 2.312 375 L HA 0.121 4.461 4.340 0.000 0.000 0.287 375 L C 0.685 177.523 176.870 -0.053 0.000 1.091 375 L CA 0.270 55.079 54.840 -0.051 0.000 0.846 375 L CB 1.035 43.132 42.059 0.063 0.000 1.219 375 L HN 0.122 nan 8.230 nan 0.000 0.439 376 L N 6.193 127.366 121.223 -0.084 0.000 2.416 376 L HA 0.129 4.469 4.340 0.000 0.000 0.216 376 L C -0.061 176.921 176.870 0.187 0.000 1.098 376 L CA 0.648 55.471 54.840 -0.029 0.000 0.840 376 L CB -0.856 41.000 42.059 -0.338 0.000 0.981 376 L HN 0.586 nan 8.230 nan 0.000 0.462 377 Y N -0.761 119.562 120.300 0.039 0.000 2.480 377 Y HA 0.427 4.977 4.550 0.000 0.000 0.329 377 Y C -1.298 174.687 175.900 0.143 0.000 1.127 377 Y CA -1.490 56.694 58.100 0.141 0.000 1.037 377 Y CB 1.436 40.031 38.460 0.226 0.000 1.320 377 Y HN -0.108 nan 8.280 nan 0.000 0.446 378 C N 5.318 124.240 119.300 -0.629 0.000 2.701 378 C HA 0.720 5.180 4.460 0.000 0.000 0.336 378 C C -1.918 172.818 174.990 -0.425 0.000 1.123 378 C CA -0.262 58.559 59.018 -0.329 0.000 1.326 378 C CB 0.974 28.651 27.740 -0.105 0.000 1.833 378 C HN 0.932 nan 8.230 nan 0.000 0.473 379 D N 4.470 124.814 120.400 -0.093 0.000 2.763 379 D HA 0.549 5.189 4.640 0.000 0.000 0.235 379 D C -1.115 175.264 176.300 0.132 0.000 1.334 379 D CA -0.118 53.924 54.000 0.070 0.000 0.950 379 D CB 1.054 42.039 40.800 0.309 0.000 1.433 379 D HN 0.580 nan 8.370 nan 0.000 0.580 380 I N 3.971 124.573 120.570 0.053 0.000 2.378 380 I HA 0.361 4.531 4.170 0.000 0.000 0.291 380 I C -0.402 175.764 176.117 0.081 0.000 0.992 380 I CA -0.810 60.488 61.300 -0.002 0.000 1.154 380 I CB 1.498 39.400 38.000 -0.163 0.000 1.315 380 I HN 0.255 nan 8.210 nan 0.000 0.448 381 L N 5.750 127.033 121.223 0.099 0.000 2.305 381 L HA 0.425 4.765 4.340 0.000 0.000 0.284 381 L C -0.008 176.988 176.870 0.210 0.000 1.013 381 L CA -0.850 54.101 54.840 0.184 0.000 0.819 381 L CB 1.367 43.566 42.059 0.233 0.000 1.227 381 L HN 0.488 nan 8.230 nan 0.000 0.417 382 E N 1.597 121.908 120.200 0.185 0.000 2.418 382 E HA 0.035 4.385 4.350 0.000 0.000 0.261 382 E C 0.096 176.777 176.600 0.135 0.000 1.070 382 E CA 0.269 56.762 56.400 0.154 0.000 0.931 382 E CB 0.877 30.645 29.700 0.113 0.000 0.954 382 E HN 0.471 nan 8.360 nan 0.000 0.439 383 S N 0.836 116.600 115.700 0.106 0.000 2.560 383 S HA 0.059 4.529 4.470 0.000 0.000 0.284 383 S C 0.733 175.246 174.600 -0.146 0.000 1.327 383 S CA 0.384 58.598 58.200 0.023 0.000 1.055 383 S CB 0.205 63.517 63.200 0.186 0.000 0.868 383 S HN 0.582 nan 8.310 nan 0.000 0.506 384 T N 2.289 116.586 114.554 -0.428 0.000 3.040 384 T HA 0.341 4.691 4.350 0.000 0.000 0.266 384 T C 0.165 174.655 174.700 -0.350 0.000 1.005 384 T CA -0.344 61.518 62.100 -0.396 0.000 0.906 384 T CB -0.446 68.099 68.868 -0.539 0.000 1.082 384 T HN 0.478 nan 8.240 nan 0.000 0.531 385 F N 2.151 121.906 119.950 -0.326 0.000 2.412 385 F HA 0.425 4.952 4.527 0.000 0.000 0.348 385 F C 0.710 176.371 175.800 -0.231 0.000 1.102 385 F CA -0.850 56.895 58.000 -0.425 0.000 1.196 385 F CB 0.814 39.440 39.000 -0.624 0.000 1.144 385 F HN 0.074 nan 8.300 nan 0.000 0.541 386 E N 3.085 123.302 120.200 0.028 0.000 2.158 386 E HA 0.123 4.473 4.350 0.000 0.000 0.271 386 E C 0.518 177.119 176.600 0.001 0.000 0.911 386 E CA -0.610 55.808 56.400 0.030 0.000 0.767 386 E CB 2.037 31.762 29.700 0.041 0.000 1.120 386 E HN 0.528 nan 8.360 nan 0.000 0.405 387 K N 2.469 122.808 120.400 -0.102 0.000 2.107 387 K HA -0.190 4.130 4.320 0.000 0.000 0.211 387 K C 0.491 176.640 176.600 -0.752 0.000 1.049 387 K CA 1.753 57.781 56.287 -0.431 0.000 0.927 387 K CB -0.000 32.124 32.500 -0.626 0.000 0.714 387 K HN 0.484 nan 8.250 nan 0.000 0.452 388 F N 0.306 120.176 119.950 -0.133 0.000 2.639 388 F HA 0.275 4.802 4.527 0.000 0.000 0.302 388 F C 0.174 175.937 175.800 -0.063 0.000 1.097 388 F CA -0.507 57.361 58.000 -0.220 0.000 1.294 388 F CB 0.607 39.533 39.000 -0.124 0.000 1.027 388 F HN -0.164 nan 8.300 nan 0.000 0.550 389 K N 1.748 122.224 120.400 0.126 0.000 2.183 389 K HA 0.308 4.629 4.320 0.000 0.000 0.274 389 K C -0.283 176.499 176.600 0.303 0.000 1.009 389 K CA -0.717 55.683 56.287 0.188 0.000 0.888 389 K CB 0.781 33.356 32.500 0.125 0.000 1.078 389 K HN 0.022 nan 8.250 nan 0.000 0.459 390 Q N 4.140 124.101 119.800 0.268 0.000 2.306 390 Q HA 0.347 4.687 4.340 0.000 0.000 0.241 390 Q C -2.398 173.717 176.000 0.190 0.000 0.948 390 Q CA -2.090 53.849 55.803 0.227 0.000 0.886 390 Q CB -0.190 28.402 28.738 -0.243 0.000 1.227 390 Q HN 0.365 nan 8.270 nan 0.000 0.457 391 P HA -0.060 nan 4.420 nan 0.000 0.265 391 P C -0.575 176.782 177.300 0.096 0.000 1.193 391 P CA 0.117 63.330 63.100 0.189 0.000 0.765 391 P CB 0.727 32.520 31.700 0.154 0.000 0.823 392 S N 3.576 119.325 115.700 0.081 0.000 2.634 392 S HA 0.244 4.714 4.470 0.000 0.000 0.261 392 S C 0.944 175.559 174.600 0.025 0.000 1.271 392 S CA -0.774 57.449 58.200 0.038 0.000 0.985 392 S CB 0.530 63.746 63.200 0.027 0.000 0.968 392 S HN 0.281 nan 8.310 nan 0.000 0.568 393 R N 1.020 121.525 120.500 0.009 0.000 2.858 393 R HA 0.107 4.447 4.340 0.000 0.000 0.228 393 R C 0.053 176.355 176.300 0.003 0.000 1.471 393 R CA 0.007 56.105 56.100 -0.002 0.000 1.342 393 R CB -1.376 28.922 30.300 -0.004 0.000 1.152 393 R HN 0.625 nan 8.270 nan 0.000 0.521 394 K N -0.961 119.447 120.400 0.014 0.000 3.281 394 K HA -0.166 4.154 4.320 0.000 0.000 0.295 394 K C 1.147 177.754 176.600 0.012 0.000 1.233 394 K CA 0.796 57.093 56.287 0.017 0.000 0.866 394 K CB -2.152 30.357 32.500 0.014 0.000 1.265 394 K HN 0.246 nan 8.250 nan 0.000 0.482 395 V N -0.268 119.652 119.914 0.009 0.000 2.363 395 V HA -0.271 3.849 4.120 0.000 0.000 0.254 395 V C 0.871 176.967 176.094 0.003 0.000 1.074 395 V CA 2.828 65.131 62.300 0.005 0.000 1.069 395 V CB -0.060 31.765 31.823 0.002 0.000 0.659 395 V HN 0.605 nan 8.190 nan 0.000 0.455 396 D N -4.299 116.102 120.400 0.001 0.000 2.764 396 D HA 0.561 5.201 4.640 0.000 0.000 0.293 396 D C -0.318 175.978 176.300 -0.007 0.000 1.287 396 D CA 0.115 54.114 54.000 -0.002 0.000 0.768 396 D CB 1.058 41.855 40.800 -0.005 0.000 1.288 396 D HN 0.065 nan 8.370 nan 0.000 0.426 397 A N 0.626 123.445 122.820 -0.003 0.000 2.545 397 A HA 0.290 4.610 4.320 0.000 0.000 0.277 397 A C 1.278 178.868 177.584 0.011 0.000 1.301 397 A CA -0.183 51.852 52.037 -0.003 0.000 0.935 397 A CB -0.542 18.461 19.000 0.005 0.000 1.093 397 A HN 0.497 nan 8.150 nan 0.000 0.519 398 L N -0.167 121.053 121.223 -0.006 0.000 2.551 398 L HA -0.022 4.319 4.340 0.000 0.000 0.228 398 L C -0.283 176.507 176.870 -0.133 0.000 1.153 398 L CA 0.357 55.209 54.840 0.021 0.000 0.851 398 L CB -0.195 41.856 42.059 -0.013 0.000 0.959 398 L HN 0.279 nan 8.230 nan 0.000 0.451 399 D N 0.472 120.704 120.400 -0.280 0.000 2.347 399 D HA 0.364 5.004 4.640 0.000 0.000 0.235 399 D C -0.364 175.310 176.300 -1.043 0.000 1.149 399 D CA 0.091 53.632 54.000 -0.765 0.000 0.850 399 D CB 0.810 41.260 40.800 -0.583 0.000 1.061 399 D HN 0.306 nan 8.370 nan 0.000 0.487 400 H N -0.735 117.588 119.070 -1.246 0.000 3.037 400 H HA 0.427 4.983 4.556 0.000 0.000 0.336 400 H C -1.245 173.840 175.328 -0.405 0.000 1.323 400 H CA -0.911 54.691 56.048 -0.744 0.000 1.159 400 H CB -0.075 29.596 29.762 -0.152 0.000 1.882 400 H HN -0.015 nan 8.280 nan 0.000 0.535 401 F N 0.474 120.638 119.950 0.357 0.000 2.373 401 F HA 0.205 4.732 4.527 0.000 0.000 0.302 401 F C 1.310 177.291 175.800 0.301 0.000 1.247 401 F CA -0.273 57.925 58.000 0.330 0.000 1.169 401 F CB 0.587 39.788 39.000 0.335 0.000 1.309 401 F HN 0.685 nan 8.300 nan 0.000 0.537 402 Q N 1.901 121.949 119.800 0.414 0.000 2.300 402 Q HA 0.213 4.553 4.340 0.000 0.000 0.280 402 Q C -0.981 175.106 176.000 0.145 0.000 1.033 402 Q CA 0.026 55.974 55.803 0.240 0.000 0.903 402 Q CB 0.464 29.289 28.738 0.145 0.000 1.195 402 Q HN 0.710 nan 8.270 nan 0.000 0.386 403 K N 1.538 121.970 120.400 0.054 0.000 2.533 403 K HA 0.696 5.016 4.320 0.000 0.000 0.272 403 K C -1.599 174.853 176.600 -0.247 0.000 0.985 403 K CA -1.004 55.205 56.287 -0.129 0.000 0.876 403 K CB 1.050 33.447 32.500 -0.172 0.000 1.452 403 K HN 0.696 nan 8.250 nan 0.000 0.439 404 C N -0.669 118.433 119.300 -0.331 0.000 2.551 404 C HA 0.692 5.152 4.460 0.000 0.000 0.332 404 C C -1.056 173.780 174.990 -0.256 0.000 1.139 404 C CA -1.051 57.812 59.018 -0.259 0.000 1.328 404 C CB -0.813 26.867 27.740 -0.100 0.000 1.903 404 C HN 0.709 nan 8.230 nan 0.000 0.459 405 F N 3.616 123.695 119.950 0.215 0.000 2.404 405 F HA 0.709 5.236 4.527 0.000 0.000 0.358 405 F C 0.421 176.426 175.800 0.343 0.000 1.120 405 F CA -0.392 57.795 58.000 0.312 0.000 1.144 405 F CB 0.619 39.887 39.000 0.447 0.000 1.133 405 F HN 0.466 nan 8.300 nan 0.000 0.495 406 L N 4.122 125.560 121.223 0.359 0.000 2.309 406 L HA 0.684 5.024 4.340 0.000 0.000 0.261 406 L C -0.671 176.278 176.870 0.130 0.000 1.021 406 L CA -1.023 53.976 54.840 0.265 0.000 0.823 406 L CB 2.637 44.785 42.059 0.149 0.000 1.366 406 L HN 0.432 nan 8.230 nan 0.000 0.423 407 I N 2.290 122.908 120.570 0.080 0.000 2.468 407 I HA 0.406 4.576 4.170 0.000 0.000 0.285 407 I C -0.876 175.151 176.117 -0.151 0.000 1.039 407 I CA -0.255 60.992 61.300 -0.088 0.000 1.074 407 I CB 1.966 39.889 38.000 -0.129 0.000 1.228 407 I HN 0.333 nan 8.210 nan 0.000 0.436 408 L N 5.579 126.677 121.223 -0.208 0.000 2.334 408 L HA 0.499 4.839 4.340 0.000 0.000 0.272 408 L C 0.064 176.782 176.870 -0.253 0.000 1.020 408 L CA -0.861 53.797 54.840 -0.303 0.000 0.812 408 L CB 1.869 43.661 42.059 -0.443 0.000 1.264 408 L HN 0.478 nan 8.230 nan 0.000 0.439 409 K N 3.047 123.263 120.400 -0.307 0.000 2.267 409 K HA 0.367 4.687 4.320 0.000 0.000 0.282 409 K C -1.135 175.377 176.600 -0.147 0.000 1.078 409 K CA -0.388 55.746 56.287 -0.254 0.000 0.903 409 K CB 0.677 32.845 32.500 -0.554 0.000 1.111 409 K HN 0.507 nan 8.250 nan 0.000 0.475 410 L N 5.178 126.423 121.223 0.037 0.000 2.262 410 L HA 0.220 4.560 4.340 0.000 0.000 0.288 410 L C -0.388 176.571 176.870 0.148 0.000 1.035 410 L CA -0.542 54.317 54.840 0.031 0.000 0.820 410 L CB 1.073 43.147 42.059 0.025 0.000 1.204 410 L HN 0.816 nan 8.230 nan 0.000 0.424 411 D N 3.465 123.913 120.400 0.080 0.000 2.425 411 D HA -0.033 4.607 4.640 0.000 0.000 0.247 411 D C 1.100 177.506 176.300 0.175 0.000 1.147 411 D CA 0.165 54.233 54.000 0.113 0.000 0.879 411 D CB 0.828 41.651 40.800 0.039 0.000 1.179 411 D HN 0.623 nan 8.370 nan 0.000 0.456 412 H N 2.370 121.479 119.070 0.065 0.000 2.387 412 H HA -0.136 4.420 4.556 0.000 0.000 0.299 412 H C 1.831 177.174 175.328 0.025 0.000 1.099 412 H CA 0.766 56.833 56.048 0.032 0.000 1.315 412 H CB 0.263 30.044 29.762 0.032 0.000 1.380 412 H HN 0.616 nan 8.280 nan 0.000 0.513 413 G N 0.653 109.554 108.800 0.168 0.000 2.501 413 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 413 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 413 G C 1.582 176.539 174.900 0.095 0.000 1.114 413 G CA 0.347 45.519 45.100 0.119 0.000 0.757 413 G HN 0.405 nan 8.290 nan 0.000 0.559 414 R N -0.686 119.832 120.500 0.031 0.000 2.297 414 R HA 0.167 4.507 4.340 0.000 0.000 0.197 414 R C -0.092 176.036 176.300 -0.288 0.000 0.943 414 R CA -0.154 55.896 56.100 -0.083 0.000 1.038 414 R CB 0.512 30.773 30.300 -0.065 0.000 0.957 414 R HN 0.209 nan 8.270 nan 0.000 0.484 415 V N 2.053 121.876 119.914 -0.151 0.000 2.385 415 V HA 0.086 4.206 4.120 0.000 0.000 0.269 415 V C -0.174 175.877 176.094 -0.072 0.000 1.043 415 V CA -0.451 61.743 62.300 -0.176 0.000 0.906 415 V CB 0.866 32.636 31.823 -0.088 0.000 0.995 415 V HN 0.276 nan 8.190 nan 0.000 0.467 416 H N 2.905 121.965 119.070 -0.017 0.000 2.702 416 H HA 0.441 4.997 4.556 0.000 0.000 0.252 416 H C 0.498 175.811 175.328 -0.024 0.000 1.493 416 H CA -0.357 55.681 56.048 -0.016 0.000 1.273 416 H CB 0.595 30.351 29.762 -0.010 0.000 1.537 416 H HN 0.740 nan 8.280 nan 0.000 0.547 417 S N 0.621 116.365 115.700 0.072 0.000 2.759 417 S HA 0.162 4.632 4.470 0.000 0.000 0.310 417 S C 0.880 175.490 174.600 0.017 0.000 1.123 417 S CA -1.002 57.212 58.200 0.023 0.000 0.959 417 S CB 1.990 65.181 63.200 -0.015 0.000 1.172 417 S HN 0.448 nan 8.310 nan 0.000 0.539 418 E N 0.217 120.418 120.200 0.002 0.000 2.494 418 E HA 0.137 4.487 4.350 0.000 0.000 0.193 418 E C -0.036 176.559 176.600 -0.008 0.000 1.074 418 E CA 0.307 56.706 56.400 -0.002 0.000 0.867 418 E CB -0.156 29.541 29.700 -0.005 0.000 0.924 418 E HN 0.518 nan 8.360 nan 0.000 0.502 419 K N 0.884 121.275 120.400 -0.014 0.000 2.300 419 K HA 0.205 4.525 4.320 0.000 0.000 0.264 419 K C -0.596 175.993 176.600 -0.018 0.000 1.083 419 K CA -0.293 55.980 56.287 -0.023 0.000 0.958 419 K CB 0.443 32.916 32.500 -0.044 0.000 1.318 419 K HN 0.121 nan 8.250 nan 0.000 0.448 425 G N 1.541 110.345 108.800 0.006 0.000 3.320 425 G HA2 0.174 4.134 3.960 0.000 0.000 0.430 425 G HA3 0.174 4.134 3.960 0.000 0.000 0.430 425 G C 0.247 175.091 174.900 -0.093 0.000 0.806 425 G CA 1.284 46.367 45.100 -0.029 0.000 0.746 425 G HN 1.690 nan 8.290 nan 0.000 0.414 426 K N 0.367 120.703 120.400 -0.107 0.000 5.910 426 K HA -0.068 4.252 4.320 0.000 0.000 0.496 426 K C 1.069 177.451 176.600 -0.364 0.000 1.222 426 K CA 1.329 57.492 56.287 -0.207 0.000 1.422 426 K CB -1.247 31.041 32.500 -0.353 0.000 1.780 426 K HN 2.074 nan 8.250 nan 0.000 0.384 427 G N 4.997 113.668 108.800 -0.217 0.000 3.352 427 G HA2 0.117 4.077 3.960 0.000 0.000 0.236 427 G HA3 0.117 4.077 3.960 0.000 0.000 0.236 427 G C -0.049 174.583 174.900 -0.448 0.000 1.324 427 G CA 0.323 45.174 45.100 -0.415 0.000 1.404 427 G HN 0.643 nan 8.290 nan 0.000 0.542 428 W N -1.076 119.833 121.300 -0.653 0.000 3.025 428 W HA 0.732 5.392 4.660 0.000 0.000 0.343 428 W C -1.611 174.859 176.519 -0.082 0.000 1.246 428 W CA -1.486 55.684 57.345 -0.291 0.000 1.178 428 W CB 1.148 30.518 29.460 -0.150 0.000 1.463 428 W HN -0.058 nan 8.180 nan 0.000 0.578 429 K N 1.501 122.090 120.400 0.313 0.000 2.535 429 K HA 0.583 4.903 4.320 0.000 0.000 0.251 429 K C -0.843 175.910 176.600 0.255 0.000 0.942 429 K CA -0.441 55.932 56.287 0.144 0.000 0.798 429 K CB 2.264 34.845 32.500 0.136 0.000 1.267 429 K HN 0.669 nan 8.250 nan 0.000 0.434 430 A N 4.899 127.841 122.820 0.204 0.000 2.425 430 A HA 0.487 4.807 4.320 0.000 0.000 0.249 430 A C -0.353 177.229 177.584 -0.003 0.000 1.084 430 A CA -0.208 51.888 52.037 0.097 0.000 0.781 430 A CB 0.119 19.110 19.000 -0.014 0.000 1.019 430 A HN 0.571 nan 8.150 nan 0.000 0.490 431 I N 2.272 122.806 120.570 -0.060 0.000 2.569 431 I HA 0.337 4.507 4.170 0.000 0.000 0.290 431 I C -0.090 175.978 176.117 -0.082 0.000 1.088 431 I CA -0.621 60.648 61.300 -0.051 0.000 1.047 431 I CB 1.677 39.659 38.000 -0.031 0.000 1.237 431 I HN 0.652 nan 8.210 nan 0.000 0.421 432 R N 3.863 124.319 120.500 -0.073 0.000 2.389 432 R HA 0.571 4.911 4.340 0.000 0.000 0.295 432 R C -0.919 175.400 176.300 0.032 0.000 1.075 432 R CA -0.316 55.729 56.100 -0.092 0.000 1.005 432 R CB 1.306 31.530 30.300 -0.126 0.000 0.987 432 R HN 0.382 nan 8.270 nan 0.000 0.452 433 V N 3.633 123.588 119.914 0.068 0.000 2.686 433 V HA 0.238 4.358 4.120 0.000 0.000 0.306 433 V C -0.752 175.457 176.094 0.192 0.000 1.065 433 V CA -0.988 61.403 62.300 0.153 0.000 0.894 433 V CB 2.512 34.402 31.823 0.112 0.000 1.004 433 V HN 0.606 nan 8.190 nan 0.000 0.424 434 D N 4.311 124.843 120.400 0.220 0.000 2.375 434 D HA 0.693 5.333 4.640 0.000 0.000 0.247 434 D C -0.692 175.652 176.300 0.075 0.000 1.061 434 D CA -0.153 53.931 54.000 0.139 0.000 0.834 434 D CB 2.474 43.411 40.800 0.228 0.000 1.247 434 D HN 0.317 nan 8.370 nan 0.000 0.489 435 L N 1.196 122.397 121.223 -0.036 0.000 2.346 435 L HA 0.655 4.995 4.340 0.000 0.000 0.276 435 L C -0.605 176.136 176.870 -0.214 0.000 1.006 435 L CA -1.097 53.712 54.840 -0.052 0.000 0.817 435 L CB 2.119 44.188 42.059 0.016 0.000 1.272 435 L HN -0.017 nan 8.230 nan 0.000 0.421 436 V N 2.936 122.692 119.914 -0.263 0.000 2.638 436 V HA 0.509 4.629 4.120 0.000 0.000 0.306 436 V C -0.456 175.538 176.094 -0.166 0.000 1.052 436 V CA -0.455 61.671 62.300 -0.290 0.000 0.885 436 V CB 2.015 33.456 31.823 -0.637 0.000 0.999 436 V HN 0.741 nan 8.190 nan 0.000 0.424 437 M N 6.188 125.730 119.600 -0.096 0.000 2.311 437 M HA 0.816 5.296 4.480 0.000 0.000 0.325 437 M C -0.647 175.532 176.300 -0.201 0.000 1.061 437 M CA -0.177 55.059 55.300 -0.106 0.000 0.957 437 M CB 1.222 33.788 32.600 -0.057 0.000 1.646 437 M HN 0.999 nan 8.290 nan 0.000 0.434 438 C N 3.166 122.273 119.300 -0.323 0.000 3.090 438 C HA 0.924 5.384 4.460 0.000 0.000 0.305 438 C C -2.869 171.913 174.990 -0.348 0.000 1.292 438 C CA -1.856 56.758 59.018 -0.673 0.000 1.482 438 C CB 1.516 28.535 27.740 -1.201 0.000 1.897 438 C HN 0.717 nan 8.230 nan 0.000 0.469 439 P HA 0.088 nan 4.420 nan 0.000 0.268 439 P C 0.262 177.544 177.300 -0.031 0.000 1.205 439 P CA 0.265 63.315 63.100 -0.083 0.000 0.771 439 P CB 0.159 31.838 31.700 -0.036 0.000 0.858 440 Y N 3.807 124.065 120.300 -0.069 0.000 2.139 440 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 440 Y C 1.784 177.679 175.900 -0.008 0.000 1.179 440 Y CA 2.469 60.546 58.100 -0.039 0.000 1.161 440 Y CB -0.480 37.966 38.460 -0.023 0.000 0.970 440 Y HN 0.410 nan 8.280 nan 0.000 0.511 441 D N -1.189 119.212 120.400 0.001 0.000 2.371 441 D HA -0.098 4.542 4.640 0.000 0.000 0.221 441 D C 1.146 177.458 176.300 0.020 0.000 0.986 441 D CA 0.605 54.586 54.000 -0.031 0.000 0.899 441 D CB -0.255 40.567 40.800 0.036 0.000 0.902 441 D HN 0.261 nan 8.370 nan 0.000 0.530 442 R N 0.383 120.896 120.500 0.022 0.000 2.508 442 R HA 0.181 4.521 4.340 0.000 0.000 0.300 442 R C 1.944 178.348 176.300 0.173 0.000 0.970 442 R CA -0.054 56.163 56.100 0.195 0.000 1.102 442 R CB -0.174 30.231 30.300 0.176 0.000 1.246 442 R HN 0.416 nan 8.270 nan 0.000 0.539 443 R N 0.274 120.756 120.500 -0.031 0.000 2.091 443 R HA -0.032 4.308 4.340 0.000 0.000 0.238 443 R C 1.786 178.091 176.300 0.008 0.000 1.136 443 R CA 1.718 57.784 56.100 -0.056 0.000 0.959 443 R CB -0.581 29.613 30.300 -0.177 0.000 0.856 443 R HN 0.001 nan 8.270 nan 0.000 0.437 444 A N 1.212 123.990 122.820 -0.069 0.000 1.908 444 A HA -0.111 4.209 4.320 0.000 0.000 0.218 444 A C 1.980 179.489 177.584 -0.125 0.000 1.181 444 A CA 1.367 53.308 52.037 -0.160 0.000 0.627 444 A CB -0.701 18.083 19.000 -0.360 0.000 0.818 444 A HN 0.405 nan 8.150 nan 0.000 0.445 445 F N 0.018 120.032 119.950 0.106 0.000 2.206 445 F HA 0.022 4.550 4.527 0.000 0.000 0.298 445 F C 2.753 178.702 175.800 0.249 0.000 1.090 445 F CA 0.808 58.897 58.000 0.148 0.000 1.323 445 F CB -0.494 38.569 39.000 0.106 0.000 1.028 445 F HN 0.253 nan 8.300 nan 0.000 0.492 446 A N 0.267 123.379 122.820 0.486 0.000 1.855 446 A HA -0.138 4.183 4.320 0.000 0.000 0.215 446 A C 2.102 179.963 177.584 0.462 0.000 1.191 446 A CA 1.421 53.792 52.037 0.557 0.000 0.613 446 A CB -1.130 18.129 19.000 0.431 0.000 0.829 446 A HN 0.315 nan 8.150 nan 0.000 0.442 447 L N -0.589 120.807 121.223 0.289 0.000 2.013 447 L HA -0.181 4.159 4.340 0.000 0.000 0.212 447 L C 2.292 179.324 176.870 0.269 0.000 1.073 447 L CA 2.228 57.215 54.840 0.246 0.000 0.753 447 L CB -0.684 41.465 42.059 0.148 0.000 0.890 447 L HN 0.376 nan 8.230 nan 0.000 0.432 448 L N -0.241 121.125 121.223 0.238 0.000 2.012 448 L HA -0.089 4.251 4.340 0.000 0.000 0.210 448 L C 2.309 179.332 176.870 0.254 0.000 1.073 448 L CA 2.243 57.223 54.840 0.233 0.000 0.748 448 L CB -1.497 40.672 42.059 0.184 0.000 0.891 448 L HN 0.337 nan 8.230 nan 0.000 0.431 449 G N -1.590 107.389 108.800 0.299 0.000 2.414 449 G HA2 -0.305 3.655 3.960 0.000 0.000 0.215 449 G HA3 -0.305 3.655 3.960 0.000 0.000 0.215 449 G C 1.120 176.125 174.900 0.175 0.000 1.188 449 G CA 0.717 45.965 45.100 0.246 0.000 0.783 449 G HN 0.545 nan 8.290 nan 0.000 0.537 450 W N 1.092 122.502 121.300 0.183 0.000 2.937 450 W HA 0.217 4.877 4.660 0.000 0.000 0.245 450 W C 2.558 179.142 176.519 0.108 0.000 1.306 450 W CA 0.990 58.424 57.345 0.149 0.000 1.470 450 W CB -0.082 29.470 29.460 0.153 0.000 1.132 450 W HN 0.056 nan 8.180 nan 0.000 0.675 451 T N -0.763 113.950 114.554 0.265 0.000 2.985 451 T HA 0.197 4.547 4.350 0.000 0.000 0.266 451 T C 1.455 176.209 174.700 0.090 0.000 1.076 451 T CA 1.183 63.379 62.100 0.161 0.000 1.135 451 T CB -0.583 68.358 68.868 0.121 0.000 0.890 451 T HN 0.287 nan 8.240 nan 0.000 0.480 452 G N 1.663 110.524 108.800 0.101 0.000 2.601 452 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 452 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 452 G C 0.313 175.244 174.900 0.052 0.000 1.289 452 G CA -0.153 44.996 45.100 0.081 0.000 0.920 452 G HN 0.939 nan 8.290 nan 0.000 0.571 453 S N -0.090 115.643 115.700 0.056 0.000 2.626 453 S HA 0.470 4.940 4.470 0.000 0.000 0.257 453 S C 1.729 176.399 174.600 0.115 0.000 1.288 453 S CA 0.562 58.805 58.200 0.071 0.000 0.980 453 S CB 1.043 64.278 63.200 0.058 0.000 0.975 453 S HN 0.850 nan 8.310 nan 0.000 0.577 454 R N 0.415 120.956 120.500 0.068 0.000 2.094 454 R HA -0.145 4.195 4.340 0.000 0.000 0.239 454 R C 2.427 178.777 176.300 0.083 0.000 1.137 454 R CA 1.997 58.130 56.100 0.055 0.000 0.943 454 R CB -1.489 28.831 30.300 0.034 0.000 0.850 454 R HN 0.811 nan 8.270 nan 0.000 0.433 455 Q N 0.229 120.089 119.800 0.099 0.000 2.084 455 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 455 Q C 1.871 177.944 176.000 0.121 0.000 0.978 455 Q CA 1.455 57.319 55.803 0.100 0.000 0.844 455 Q CB -0.504 28.295 28.738 0.101 0.000 0.898 455 Q HN 0.285 nan 8.270 nan 0.000 0.426 456 F N 0.902 120.868 119.950 0.026 0.000 2.134 456 F HA -0.144 4.383 4.527 0.000 0.000 0.299 456 F C 2.186 177.999 175.800 0.022 0.000 1.097 456 F CA 2.049 60.064 58.000 0.025 0.000 1.264 456 F CB -0.220 38.791 39.000 0.018 0.000 1.001 456 F HN 0.288 nan 8.300 nan 0.000 0.479 457 E N -0.125 120.174 120.200 0.166 0.000 2.077 457 E HA -0.236 4.114 4.350 0.000 0.000 0.193 457 E C 2.477 179.082 176.600 0.008 0.000 0.989 457 E CA 1.139 57.585 56.400 0.078 0.000 0.800 457 E CB -0.142 29.607 29.700 0.082 0.000 0.746 457 E HN 0.350 nan 8.360 nan 0.000 0.452 458 R N 0.228 120.742 120.500 0.022 0.000 2.083 458 R HA -0.145 4.195 4.340 0.000 0.000 0.237 458 R C 1.942 178.255 176.300 0.022 0.000 1.137 458 R CA 1.782 57.897 56.100 0.026 0.000 0.951 458 R CB -0.158 30.166 30.300 0.042 0.000 0.851 458 R HN 0.241 nan 8.270 nan 0.000 0.434 459 D N 0.429 120.829 120.400 -0.000 0.000 2.183 459 D HA -0.085 4.555 4.640 0.000 0.000 0.203 459 D C 1.927 178.189 176.300 -0.062 0.000 0.969 459 D CA 0.626 54.657 54.000 0.051 0.000 0.842 459 D CB -0.060 40.782 40.800 0.069 0.000 0.957 459 D HN 0.161 nan 8.370 nan 0.000 0.484 460 L N 0.262 121.350 121.223 -0.226 0.000 2.012 460 L HA -0.184 4.156 4.340 0.000 0.000 0.210 460 L C 2.614 179.431 176.870 -0.087 0.000 1.073 460 L CA 1.187 55.870 54.840 -0.260 0.000 0.748 460 L CB -0.137 41.749 42.059 -0.289 0.000 0.891 460 L HN -0.027 nan 8.230 nan 0.000 0.431 461 R N 0.294 120.765 120.500 -0.048 0.000 2.066 461 R HA -0.192 4.148 4.340 0.000 0.000 0.232 461 R C 2.483 178.759 176.300 -0.040 0.000 1.131 461 R CA 1.729 57.815 56.100 -0.024 0.000 0.955 461 R CB -0.087 30.212 30.300 -0.001 0.000 0.851 461 R HN 0.393 nan 8.270 nan 0.000 0.432 462 R N -1.287 119.219 120.500 0.010 0.000 2.193 462 R HA -0.133 4.208 4.340 0.000 0.000 0.213 462 R C 2.010 178.310 176.300 0.000 0.000 1.055 462 R CA 1.293 57.406 56.100 0.021 0.000 0.995 462 R CB -0.791 29.638 30.300 0.214 0.000 0.893 462 R HN 0.292 nan 8.270 nan 0.000 0.459 463 Y N 1.816 121.976 120.300 -0.233 0.000 2.089 463 Y HA -0.071 4.479 4.550 0.000 0.000 0.282 463 Y C 2.588 178.296 175.900 -0.320 0.000 1.139 463 Y CA 1.660 59.403 58.100 -0.596 0.000 1.123 463 Y CB -0.635 37.364 38.460 -0.768 0.000 0.980 463 Y HN 0.137 nan 8.280 nan 0.000 0.493 464 A N -0.394 122.307 122.820 -0.198 0.000 1.917 464 A HA -0.250 4.070 4.320 0.000 0.000 0.219 464 A C 2.220 179.652 177.584 -0.254 0.000 1.182 464 A CA 2.654 54.568 52.037 -0.206 0.000 0.633 464 A CB -1.433 17.526 19.000 -0.068 0.000 0.819 464 A HN 0.572 nan 8.150 nan 0.000 0.448 465 T N -1.249 113.157 114.554 -0.246 0.000 2.732 465 T HA -0.063 4.287 4.350 0.000 0.000 0.261 465 T C 1.850 176.385 174.700 -0.275 0.000 1.040 465 T CA 1.388 63.320 62.100 -0.280 0.000 1.145 465 T CB -0.391 68.249 68.868 -0.379 0.000 0.866 465 T HN 0.615 nan 8.240 nan 0.000 0.427 466 H N 0.970 119.965 119.070 -0.125 0.000 2.502 466 H HA 0.153 4.709 4.556 0.000 0.000 0.283 466 H C 1.990 177.220 175.328 -0.163 0.000 1.015 466 H CA 0.820 56.811 56.048 -0.094 0.000 1.298 466 H CB 0.237 30.002 29.762 0.005 0.000 1.411 466 H HN 0.373 nan 8.280 nan 0.000 0.556 467 E N 0.026 120.078 120.200 -0.247 0.000 2.372 467 E HA 0.091 4.442 4.350 0.000 0.000 0.201 467 E C 1.152 177.549 176.600 -0.337 0.000 0.938 467 E CA 0.185 56.370 56.400 -0.358 0.000 0.944 467 E CB 0.791 30.045 29.700 -0.742 0.000 0.937 467 E HN 0.191 nan 8.360 nan 0.000 0.495 468 R N 0.445 120.735 120.500 -0.351 0.000 2.572 468 R HA 0.223 4.563 4.340 0.000 0.000 0.370 468 R C -0.040 176.155 176.300 -0.175 0.000 1.005 468 R CA -0.233 55.725 56.100 -0.236 0.000 1.146 468 R CB 0.263 30.422 30.300 -0.236 0.000 1.390 468 R HN 0.011 nan 8.270 nan 0.000 0.553 469 K N 0.987 121.290 120.400 -0.162 0.000 3.012 469 K HA -0.191 4.129 4.320 0.000 0.000 0.259 469 K C -0.195 176.316 176.600 -0.148 0.000 0.989 469 K CA 0.910 57.117 56.287 -0.132 0.000 0.728 469 K CB -1.075 31.362 32.500 -0.105 0.000 1.260 469 K HN 0.223 nan 8.250 nan 0.000 0.480 470 M N 0.102 119.608 119.600 -0.157 0.000 2.644 470 M HA 0.478 4.958 4.480 0.000 0.000 0.316 470 M C -0.088 176.154 176.300 -0.097 0.000 1.200 470 M CA -0.675 54.537 55.300 -0.147 0.000 0.944 470 M CB 1.759 34.278 32.600 -0.134 0.000 1.691 470 M HN 0.002 nan 8.290 nan 0.000 0.471 471 M N 2.762 122.332 119.600 -0.049 0.000 2.125 471 M HA 0.451 4.931 4.480 0.000 0.000 0.321 471 M C -1.377 174.932 176.300 0.015 0.000 0.983 471 M CA -0.805 54.492 55.300 -0.004 0.000 0.934 471 M CB 1.850 34.481 32.600 0.051 0.000 1.542 471 M HN 0.425 nan 8.290 nan 0.000 0.424 472 L N 3.008 124.243 121.223 0.021 0.000 2.325 472 L HA 0.725 5.065 4.340 0.000 0.000 0.278 472 L C -1.062 175.862 176.870 0.090 0.000 1.023 472 L CA 0.419 55.292 54.840 0.056 0.000 0.811 472 L CB 1.379 43.470 42.059 0.052 0.000 1.249 472 L HN 0.580 nan 8.230 nan 0.000 0.431 473 D N 0.933 121.399 120.400 0.110 0.000 2.596 473 D HA 0.321 4.961 4.640 0.000 0.000 0.262 473 D C 0.152 176.575 176.300 0.205 0.000 1.210 473 D CA -0.377 53.729 54.000 0.176 0.000 0.873 473 D CB 1.561 42.501 40.800 0.233 0.000 1.408 473 D HN 0.587 nan 8.370 nan 0.000 0.441 474 N N -0.528 118.347 118.700 0.292 0.000 2.550 474 N HA -0.142 4.598 4.740 0.000 0.000 0.186 474 N C 0.900 176.549 175.510 0.231 0.000 1.110 474 N CA 0.425 53.696 53.050 0.369 0.000 0.912 474 N CB 0.236 39.041 38.487 0.531 0.000 0.968 474 N HN 0.382 nan 8.380 nan 0.000 0.448 475 H N -1.333 117.448 119.070 -0.482 0.000 3.241 475 H HA 0.509 5.065 4.556 0.000 0.000 0.260 475 H C -0.214 174.679 175.328 -0.724 0.000 1.084 475 H CA 0.017 55.661 56.048 -0.672 0.000 1.203 475 H CB 0.561 29.218 29.762 -1.841 0.000 1.524 475 H HN 0.002 nan 8.280 nan 0.000 0.521 476 A N 0.681 122.843 122.820 -1.097 0.000 2.566 476 A HA 0.526 4.846 4.320 0.000 0.000 0.290 476 A C -2.150 175.067 177.584 -0.610 0.000 1.071 476 A CA -0.699 50.578 52.037 -1.266 0.000 0.658 476 A CB 1.095 19.460 19.000 -1.058 0.000 1.285 476 A HN 0.191 nan 8.150 nan 0.000 0.427 477 L N 1.199 122.213 121.223 -0.348 0.000 2.446 477 L HA 0.555 4.895 4.340 0.000 0.000 0.268 477 L C -2.002 174.848 176.870 -0.033 0.000 0.975 477 L CA -0.480 54.343 54.840 -0.028 0.000 0.848 477 L CB 1.520 43.694 42.059 0.191 0.000 1.225 477 L HN 0.898 nan 8.230 nan 0.000 0.410 478 Y N 4.207 124.367 120.300 -0.233 0.000 2.331 478 Y HA 0.323 4.873 4.550 0.000 0.000 0.338 478 Y C -0.250 175.470 175.900 -0.299 0.000 0.992 478 Y CA -0.520 57.316 58.100 -0.440 0.000 1.121 478 Y CB 1.349 39.421 38.460 -0.646 0.000 1.184 478 Y HN 0.495 nan 8.280 nan 0.000 0.469 479 D N 6.116 125.889 120.400 -1.046 0.000 2.411 479 D HA 0.181 4.821 4.640 0.000 0.000 0.225 479 D C 0.620 176.315 176.300 -1.009 0.000 1.156 479 D CA -0.060 53.485 54.000 -0.758 0.000 0.874 479 D CB 0.732 41.240 40.800 -0.486 0.000 1.034 479 D HN 0.813 nan 8.370 nan 0.000 0.502 480 R N 1.506 121.632 120.500 -0.623 0.000 2.152 480 R HA -0.070 4.270 4.340 0.000 0.000 0.232 480 R C 1.711 177.884 176.300 -0.211 0.000 1.117 480 R CA 1.087 57.001 56.100 -0.309 0.000 0.981 480 R CB 0.079 30.333 30.300 -0.077 0.000 0.870 480 R HN 0.359 nan 8.270 nan 0.000 0.451 481 T N 0.996 115.421 114.554 -0.216 0.000 2.732 481 T HA -0.057 4.294 4.350 0.000 0.000 0.261 481 T C 1.475 176.093 174.700 -0.136 0.000 1.040 481 T CA 1.094 63.111 62.100 -0.139 0.000 1.145 481 T CB 0.054 68.851 68.868 -0.118 0.000 0.866 481 T HN 0.223 nan 8.240 nan 0.000 0.427 482 K N 0.497 120.786 120.400 -0.185 0.000 2.444 482 K HA 0.219 4.539 4.320 0.000 0.000 0.193 482 K C 0.144 176.653 176.600 -0.151 0.000 1.024 482 K CA -0.072 56.129 56.287 -0.144 0.000 1.077 482 K CB 0.224 32.642 32.500 -0.137 0.000 0.833 482 K HN 0.170 nan 8.250 nan 0.000 0.517 483 R N 0.501 120.864 120.500 -0.228 0.000 3.333 483 R HA -0.157 4.183 4.340 0.000 0.000 0.256 483 R C -0.842 175.420 176.300 -0.064 0.000 1.010 483 R CA 0.405 56.438 56.100 -0.112 0.000 0.680 483 R CB -1.916 28.403 30.300 0.032 0.000 1.102 483 R HN 0.096 nan 8.270 nan 0.000 0.440 484 V N 0.256 119.986 119.914 -0.307 0.000 3.087 484 V HA 0.599 4.719 4.120 0.000 0.000 0.306 484 V C -0.808 175.174 176.094 -0.188 0.000 1.187 484 V CA -1.018 61.236 62.300 -0.077 0.000 0.999 484 V CB 1.925 33.728 31.823 -0.033 0.000 1.049 484 V HN 0.143 nan 8.190 nan 0.000 0.431 485 F N 4.966 124.977 119.950 0.102 0.000 2.412 485 F HA 0.551 5.078 4.527 0.000 0.000 0.348 485 F C 0.376 176.143 175.800 -0.055 0.000 1.102 485 F CA -0.201 57.833 58.000 0.058 0.000 1.196 485 F CB 1.125 40.153 39.000 0.047 0.000 1.144 485 F HN 0.248 nan 8.300 nan 0.000 0.541 486 L N 3.337 124.579 121.223 0.032 0.000 2.289 486 L HA 0.381 4.721 4.340 0.000 0.000 0.285 486 L C 0.055 177.000 176.870 0.125 0.000 1.049 486 L CA -0.654 54.121 54.840 -0.108 0.000 0.804 486 L CB 1.160 42.883 42.059 -0.560 0.000 1.195 486 L HN 0.591 nan 8.230 nan 0.000 0.428 487 E N 1.757 122.071 120.200 0.191 0.000 2.283 487 E HA 0.703 5.053 4.350 0.000 0.000 0.271 487 E C -0.740 176.068 176.600 0.346 0.000 1.031 487 E CA -0.579 55.996 56.400 0.292 0.000 0.868 487 E CB 2.056 31.871 29.700 0.191 0.000 1.094 487 E HN 0.670 nan 8.360 nan 0.000 0.401 488 A N 1.970 124.925 122.820 0.226 0.000 2.488 488 A HA 0.248 4.568 4.320 0.000 0.000 0.295 488 A C -0.209 177.326 177.584 -0.082 0.000 1.045 488 A CA -0.563 51.477 52.037 0.004 0.000 0.703 488 A CB 1.464 20.316 19.000 -0.247 0.000 1.271 488 A HN 0.704 nan 8.150 nan 0.000 0.400 489 E N 0.750 120.903 120.200 -0.078 0.000 2.481 489 E HA 0.241 4.591 4.350 0.000 0.000 0.198 489 E C 0.389 176.917 176.600 -0.120 0.000 1.027 489 E CA 0.953 57.296 56.400 -0.094 0.000 0.900 489 E CB 0.303 29.973 29.700 -0.051 0.000 0.993 489 E HN 0.891 nan 8.360 nan 0.000 0.482 490 S N -2.123 113.497 115.700 -0.133 0.000 2.587 490 S HA 0.232 4.702 4.470 0.000 0.000 0.269 490 S C 0.389 174.931 174.600 -0.096 0.000 1.154 490 S CA -0.881 57.252 58.200 -0.112 0.000 0.824 490 S CB 1.089 64.222 63.200 -0.110 0.000 1.118 490 S HN 0.053 nan 8.310 nan 0.000 0.462 491 E N 0.747 120.945 120.200 -0.004 0.000 2.110 491 E HA -0.176 4.174 4.350 0.000 0.000 0.193 491 E C 1.308 178.082 176.600 0.290 0.000 0.988 491 E CA 1.656 58.166 56.400 0.182 0.000 0.804 491 E CB -0.217 29.706 29.700 0.372 0.000 0.745 491 E HN 0.727 nan 8.360 nan 0.000 0.458 492 E N 1.137 121.303 120.200 -0.057 0.000 2.097 492 E HA -0.215 4.136 4.350 0.000 0.000 0.196 492 E C 1.865 178.458 176.600 -0.012 0.000 1.000 492 E CA 1.330 57.586 56.400 -0.239 0.000 0.804 492 E CB -0.069 29.282 29.700 -0.580 0.000 0.740 492 E HN 0.299 nan 8.360 nan 0.000 0.454 493 E N 0.071 120.226 120.200 -0.076 0.000 2.110 493 E HA -0.170 4.180 4.350 0.000 0.000 0.193 493 E C 2.099 178.657 176.600 -0.071 0.000 0.988 493 E CA 0.937 57.258 56.400 -0.131 0.000 0.804 493 E CB -0.160 29.451 29.700 -0.148 0.000 0.745 493 E HN 0.311 nan 8.360 nan 0.000 0.458 494 I N 0.190 120.780 120.570 0.033 0.000 2.226 494 I HA -0.254 3.916 4.170 0.000 0.000 0.245 494 I C 1.964 178.149 176.117 0.114 0.000 1.100 494 I CA 1.089 62.434 61.300 0.077 0.000 1.374 494 I CB -0.254 37.704 38.000 -0.069 0.000 1.057 494 I HN 0.039 nan 8.210 nan 0.000 0.413 495 F N 1.031 121.029 119.950 0.079 0.000 2.171 495 F HA -0.194 4.333 4.527 0.000 0.000 0.300 495 F C 2.626 178.464 175.800 0.062 0.000 1.090 495 F CA 1.445 59.505 58.000 0.100 0.000 1.293 495 F CB -0.675 38.438 39.000 0.189 0.000 1.013 495 F HN -0.005 nan 8.300 nan 0.000 0.486 496 A N -0.694 122.239 122.820 0.188 0.000 1.877 496 A HA -0.225 4.095 4.320 0.000 0.000 0.216 496 A C 2.058 179.678 177.584 0.060 0.000 1.186 496 A CA 1.790 53.861 52.037 0.058 0.000 0.620 496 A CB -1.033 17.922 19.000 -0.075 0.000 0.822 496 A HN 0.386 nan 8.150 nan 0.000 0.443 497 H N -0.365 118.749 119.070 0.073 0.000 2.387 497 H HA -0.028 4.528 4.556 0.000 0.000 0.299 497 H C 1.812 177.169 175.328 0.048 0.000 1.099 497 H CA 1.559 57.637 56.048 0.050 0.000 1.315 497 H CB -0.248 29.545 29.762 0.051 0.000 1.380 497 H HN 0.424 nan 8.280 nan 0.000 0.513 498 L N -0.645 120.693 121.223 0.192 0.000 2.554 498 L HA 0.083 4.423 4.340 0.000 0.000 0.226 498 L C 1.304 178.298 176.870 0.206 0.000 1.137 498 L CA 0.529 55.470 54.840 0.168 0.000 0.863 498 L CB 0.093 42.232 42.059 0.134 0.000 0.985 498 L HN 0.361 nan 8.230 nan 0.000 0.451 499 G N 0.973 109.870 108.800 0.162 0.000 2.198 499 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 499 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 499 G C -0.121 174.870 174.900 0.151 0.000 1.042 499 G CA -0.085 45.101 45.100 0.145 0.000 0.791 499 G HN 0.233 nan 8.290 nan 0.000 0.502 500 L N 0.364 121.681 121.223 0.156 0.000 2.329 500 L HA 0.436 4.777 4.340 0.000 0.000 0.279 500 L C 0.022 177.021 176.870 0.214 0.000 1.014 500 L CA -1.220 53.702 54.840 0.137 0.000 0.814 500 L CB 1.304 43.420 42.059 0.095 0.000 1.257 500 L HN 0.018 nan 8.230 nan 0.000 0.424 501 D N 1.207 121.681 120.400 0.123 0.000 2.443 501 D HA -0.031 4.609 4.640 0.000 0.000 0.239 501 D C -0.414 175.901 176.300 0.025 0.000 1.136 501 D CA 0.188 54.233 54.000 0.075 0.000 0.879 501 D CB 0.934 41.751 40.800 0.028 0.000 1.195 501 D HN 0.237 nan 8.370 nan 0.000 0.443 502 Y N 2.679 122.836 120.300 -0.237 0.000 2.620 502 Y HA 0.032 4.582 4.550 0.000 0.000 0.330 502 Y C -0.085 175.450 175.900 -0.608 0.000 1.186 502 Y CA 0.096 57.804 58.100 -0.653 0.000 1.467 502 Y CB 0.248 38.416 38.460 -0.488 0.000 1.262 502 Y HN 0.164 nan 8.280 nan 0.000 0.550 503 I N 6.674 126.309 120.570 -1.558 0.000 2.362 503 I HA 0.187 4.358 4.170 0.000 0.000 0.289 503 I C 0.089 175.352 176.117 -1.423 0.000 0.994 503 I CA -0.957 59.735 61.300 -1.013 0.000 1.158 503 I CB 1.252 39.028 38.000 -0.372 0.000 1.315 503 I HN 0.589 nan 8.210 nan 0.000 0.451 504 E N 7.362 126.865 120.200 -1.161 0.000 2.392 504 E HA 0.128 4.478 4.350 0.000 0.000 0.259 504 E C -1.583 174.408 176.600 -1.014 0.000 1.108 504 E CA -1.481 54.185 56.400 -1.224 0.000 0.916 504 E CB 0.615 29.213 29.700 -1.837 0.000 0.989 504 E HN 0.298 nan 8.360 nan 0.000 0.432 505 P HA -0.178 nan 4.420 nan 0.000 0.215 505 P C 1.110 178.250 177.300 -0.268 0.000 1.157 505 P CA 1.689 64.581 63.100 -0.348 0.000 0.874 505 P CB -0.165 31.499 31.700 -0.061 0.000 0.790 506 W N 0.223 121.446 121.300 -0.128 0.000 2.848 506 W HA 0.061 4.721 4.660 0.000 0.000 0.241 506 W C 0.799 177.245 176.519 -0.122 0.000 1.289 506 W CA 0.412 57.695 57.345 -0.102 0.000 1.396 506 W CB -1.328 28.096 29.460 -0.061 0.000 1.138 506 W HN 0.036 nan 8.180 nan 0.000 0.677 507 E N 0.429 120.326 120.200 -0.504 0.000 2.501 507 E HA 0.132 4.483 4.350 0.000 0.000 0.201 507 E C 1.155 177.537 176.600 -0.364 0.000 1.016 507 E CA -0.148 56.031 56.400 -0.369 0.000 0.920 507 E CB 0.082 29.488 29.700 -0.490 0.000 1.023 507 E HN 0.369 nan 8.360 nan 0.000 0.474 508 R N 0.852 121.075 120.500 -0.461 0.000 2.507 508 R HA 0.178 4.518 4.340 0.000 0.000 0.298 508 R C 0.294 176.427 176.300 -0.277 0.000 0.999 508 R CA -0.149 55.545 56.100 -0.676 0.000 1.082 508 R CB 0.211 29.829 30.300 -1.137 0.000 1.246 508 R HN -0.006 nan 8.270 nan 0.000 0.553 509 N N 1.848 120.475 118.700 -0.122 0.000 3.115 509 N HA 0.058 4.798 4.740 0.000 0.000 0.305 509 N C -0.018 175.507 175.510 0.025 0.000 1.305 509 N CA 0.084 53.113 53.050 -0.034 0.000 1.154 509 N CB 0.578 39.056 38.487 -0.015 0.000 1.454 509 N HN 0.241 nan 8.380 nan 0.000 0.551 510 A N 0.000 122.867 122.820 0.078 0.000 2.254 510 A HA 0.000 4.320 4.320 0.000 0.000 0.244 510 A CA 0.000 52.111 52.037 0.124 0.000 0.836 510 A CB 0.000 19.140 19.000 0.233 0.000 0.831 510 A HN 0.000 nan 8.150 nan 0.000 0.486