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 3ads_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI KXXXXXXXXX XXXEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 203 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 203 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 204 L N 0.494 121.714 121.223 -0.004 0.000 2.331 204 L HA 1.014 5.353 4.340 -0.001 0.000 0.275 204 L C 0.176 177.045 176.870 -0.002 0.000 1.022 204 L CA 0.249 55.087 54.840 -0.004 0.000 0.812 204 L CB 0.444 42.502 42.059 -0.001 0.000 1.257 204 L HN 1.826 nan 8.230 nan 0.000 0.435 205 N N 0.507 119.206 118.700 -0.002 0.000 2.853 205 N HA 0.860 5.600 4.740 -0.001 0.000 0.258 205 N C -0.895 174.615 175.510 -0.000 0.000 1.444 205 N CA -0.131 52.918 53.050 -0.001 0.000 0.837 205 N CB 0.762 39.247 38.487 -0.002 0.000 1.489 205 N HN 0.834 nan 8.380 nan 0.000 0.529 206 P HA -0.231 nan 4.420 nan 0.000 0.216 206 P C 1.328 178.629 177.300 0.001 0.000 1.154 206 P CA 2.559 65.660 63.100 0.001 0.000 0.865 206 P CB -0.248 31.453 31.700 0.001 0.000 0.789 207 E N -0.626 119.574 120.200 0.000 0.000 2.046 207 E HA -0.109 4.241 4.350 -0.001 0.000 0.190 207 E C 2.348 178.947 176.600 -0.001 0.000 0.982 207 E CA 2.092 58.492 56.400 -0.000 0.000 0.800 207 E CB -1.381 28.318 29.700 -0.001 0.000 0.756 207 E HN 0.375 nan 8.360 nan 0.000 0.449 208 S N 0.899 116.597 115.700 -0.004 0.000 2.383 208 S HA -0.082 4.387 4.470 -0.001 0.000 0.229 208 S C 2.150 176.751 174.600 0.000 0.000 1.030 208 S CA 1.689 59.885 58.200 -0.006 0.000 1.002 208 S CB -0.482 62.712 63.200 -0.009 0.000 0.829 208 S HN 0.481 nan 8.310 nan 0.000 0.467 209 A N 1.254 124.076 122.820 0.003 0.000 1.933 209 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 209 A C 1.971 179.563 177.584 0.012 0.000 1.175 209 A CA 1.804 53.845 52.037 0.008 0.000 0.628 209 A CB -0.815 18.189 19.000 0.007 0.000 0.814 209 A HN 0.579 nan 8.150 nan 0.000 0.444 210 D N -0.123 120.283 120.400 0.009 0.000 2.178 210 D HA -0.060 4.580 4.640 -0.001 0.000 0.202 210 D C 1.950 178.260 176.300 0.018 0.000 0.974 210 D CA 0.812 54.819 54.000 0.011 0.000 0.841 210 D CB -0.157 40.647 40.800 0.006 0.000 0.953 210 D HN 0.465 nan 8.370 nan 0.000 0.478 211 L N 0.498 121.730 121.223 0.015 0.000 2.056 211 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 211 L C 2.480 179.368 176.870 0.030 0.000 1.078 211 L CA 0.779 55.630 54.840 0.019 0.000 0.749 211 L CB -0.184 41.877 42.059 0.004 0.000 0.901 211 L HN -0.106 nan 8.230 nan 0.000 0.433 212 R N 0.310 120.826 120.500 0.026 0.000 2.092 212 R HA -0.027 4.313 4.340 -0.001 0.000 0.231 212 R C 2.294 178.628 176.300 0.057 0.000 1.119 212 R CA 1.318 57.439 56.100 0.035 0.000 0.970 212 R CB -1.006 29.308 30.300 0.024 0.000 0.864 212 R HN 0.320 nan 8.270 nan 0.000 0.440 213 A N 1.256 124.107 122.820 0.052 0.000 1.902 213 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 213 A C 2.166 179.810 177.584 0.099 0.000 1.181 213 A CA 1.159 53.236 52.037 0.066 0.000 0.623 213 A CB -0.479 18.546 19.000 0.042 0.000 0.818 213 A HN 0.215 nan 8.150 nan 0.000 0.443 214 L N -0.330 120.943 121.223 0.084 0.000 2.056 214 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 214 L C 2.627 179.597 176.870 0.167 0.000 1.078 214 L CA 2.053 56.962 54.840 0.115 0.000 0.749 214 L CB -0.854 41.251 42.059 0.076 0.000 0.901 214 L HN 0.328 nan 8.230 nan 0.000 0.433 215 A N -0.539 122.357 122.820 0.126 0.000 1.902 215 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 215 A C 2.361 180.050 177.584 0.175 0.000 1.181 215 A CA 2.013 54.127 52.037 0.128 0.000 0.623 215 A CB -0.499 18.545 19.000 0.074 0.000 0.818 215 A HN 0.500 nan 8.150 nan 0.000 0.443 216 K N -1.552 118.950 120.400 0.171 0.000 2.025 216 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 216 K C 2.094 178.819 176.600 0.208 0.000 1.049 216 K CA 1.615 58.022 56.287 0.200 0.000 0.933 216 K CB -0.362 32.229 32.500 0.151 0.000 0.714 216 K HN 0.759 nan 8.250 nan 0.000 0.438 217 H N 1.162 120.302 119.070 0.116 0.000 2.319 217 H HA -0.102 4.454 4.556 -0.001 0.000 0.297 217 H C 1.837 177.252 175.328 0.145 0.000 1.097 217 H CA 1.788 57.896 56.048 0.099 0.000 1.285 217 H CB -0.222 29.580 29.762 0.067 0.000 1.368 217 H HN 0.048 nan 8.280 nan 0.000 0.495 218 L N -0.863 120.459 121.223 0.165 0.000 2.046 218 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 218 L C 2.325 179.395 176.870 0.332 0.000 1.077 218 L CA 1.408 56.380 54.840 0.219 0.000 0.747 218 L CB -0.606 41.635 42.059 0.303 0.000 0.896 218 L HN 0.368 nan 8.230 nan 0.000 0.432 219 Y N 1.178 121.549 120.300 0.119 0.000 2.181 219 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 219 Y C 2.265 178.250 175.900 0.143 0.000 1.146 219 Y CA 1.728 59.885 58.100 0.094 0.000 1.164 219 Y CB -0.519 37.962 38.460 0.035 0.000 0.982 219 Y HN 0.296 nan 8.280 nan 0.000 0.515 220 D N -0.932 119.466 120.400 -0.004 0.000 2.117 220 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 220 D C 1.999 178.259 176.300 -0.066 0.000 0.987 220 D CA 1.857 55.780 54.000 -0.128 0.000 0.829 220 D CB -0.068 40.682 40.800 -0.084 0.000 0.961 220 D HN 0.318 nan 8.370 nan 0.000 0.460 221 S N -1.226 114.457 115.700 -0.027 0.000 2.406 221 S HA -0.115 4.355 4.470 -0.001 0.000 0.228 221 S C 1.653 176.370 174.600 0.195 0.000 1.020 221 S CA 0.569 58.782 58.200 0.021 0.000 0.965 221 S CB -0.561 62.596 63.200 -0.070 0.000 0.798 221 S HN 0.472 nan 8.310 nan 0.000 0.488 222 Y N 2.209 122.614 120.300 0.175 0.000 2.200 222 Y HA -0.068 4.482 4.550 -0.000 0.000 0.290 222 Y C 1.865 177.802 175.900 0.061 0.000 1.137 222 Y CA 1.312 59.464 58.100 0.087 0.000 1.163 222 Y CB -0.310 38.261 38.460 0.184 0.000 0.988 222 Y HN 0.144 nan 8.280 nan 0.000 0.518 223 I N 0.297 120.978 120.570 0.185 0.000 2.315 223 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 223 I C 2.069 178.148 176.117 -0.062 0.000 1.117 223 I CA 1.539 62.860 61.300 0.035 0.000 1.404 223 I CB -0.335 37.609 38.000 -0.094 0.000 1.071 223 I HN 0.183 nan 8.210 nan 0.000 0.419 224 K N 0.108 120.459 120.400 -0.082 0.000 2.217 224 K HA -0.004 4.316 4.320 -0.001 0.000 0.202 224 K C 2.072 178.567 176.600 -0.174 0.000 1.051 224 K CA 1.047 57.271 56.287 -0.105 0.000 0.952 224 K CB 0.032 32.481 32.500 -0.085 0.000 0.736 224 K HN 0.148 nan 8.250 nan 0.000 0.453 225 S N 0.034 115.552 115.700 -0.303 0.000 2.486 225 S HA 0.134 4.604 4.470 -0.001 0.000 0.220 225 S C -0.115 174.055 174.600 -0.717 0.000 1.011 225 S CA 0.256 58.124 58.200 -0.553 0.000 0.921 225 S CB 0.210 62.951 63.200 -0.765 0.000 0.785 225 S HN 0.060 nan 8.310 nan 0.000 0.517 226 F N 1.437 121.219 119.950 -0.280 0.000 2.366 226 F HA 0.426 4.952 4.527 -0.001 0.000 0.366 226 F C -2.063 173.612 175.800 -0.208 0.000 1.096 226 F CA -2.603 55.211 58.000 -0.310 0.000 1.060 226 F CB 0.998 39.658 39.000 -0.567 0.000 1.282 226 F HN -0.104 nan 8.300 nan 0.000 0.450 227 P HA -0.170 nan 4.420 nan 0.000 0.216 227 P C 0.168 177.484 177.300 0.028 0.000 1.153 227 P CA 1.053 64.159 63.100 0.010 0.000 0.858 227 P CB 0.374 32.078 31.700 0.006 0.000 0.789 228 L N 0.588 121.831 121.223 0.034 0.000 2.297 228 L HA 0.293 4.632 4.340 -0.001 0.000 0.277 228 L C 0.365 177.254 176.870 0.032 0.000 1.040 228 L CA -0.548 54.314 54.840 0.037 0.000 0.867 228 L CB -0.256 41.825 42.059 0.036 0.000 1.244 228 L HN -0.079 nan 8.230 nan 0.000 0.433 229 T N 0.058 114.653 114.554 0.069 0.000 2.788 229 T HA 0.205 4.554 4.350 -0.001 0.000 0.280 229 T C 1.078 175.857 174.700 0.132 0.000 0.984 229 T CA -0.186 61.992 62.100 0.131 0.000 0.972 229 T CB 0.908 69.909 68.868 0.222 0.000 1.039 229 T HN 0.609 nan 8.240 nan 0.000 0.530 230 K N 0.070 120.577 120.400 0.178 0.000 2.103 230 K HA 0.013 4.333 4.320 -0.001 0.000 0.204 230 K C 2.439 179.108 176.600 0.115 0.000 1.052 230 K CA 1.014 57.382 56.287 0.136 0.000 0.945 230 K CB -0.829 31.756 32.500 0.142 0.000 0.722 230 K HN 0.698 nan 8.250 nan 0.000 0.443 231 A N 1.626 124.523 122.820 0.129 0.000 1.908 231 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 231 A C 2.058 179.692 177.584 0.084 0.000 1.181 231 A CA 1.867 53.965 52.037 0.102 0.000 0.627 231 A CB -0.474 18.597 19.000 0.119 0.000 0.818 231 A HN 0.377 nan 8.150 nan 0.000 0.445 232 K N -0.561 119.892 120.400 0.089 0.000 2.057 232 K HA -0.007 4.312 4.320 -0.001 0.000 0.206 232 K C 2.213 178.855 176.600 0.070 0.000 1.050 232 K CA 1.034 57.364 56.287 0.072 0.000 0.935 232 K CB -0.313 32.229 32.500 0.070 0.000 0.715 232 K HN 0.366 nan 8.250 nan 0.000 0.439 233 A N 1.719 124.587 122.820 0.080 0.000 1.883 233 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 233 A C 2.060 179.690 177.584 0.076 0.000 1.186 233 A CA 1.341 53.430 52.037 0.086 0.000 0.624 233 A CB -0.471 18.587 19.000 0.096 0.000 0.822 233 A HN 0.211 nan 8.150 nan 0.000 0.444 234 R N -0.356 120.186 120.500 0.070 0.000 2.096 234 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 234 R C 2.383 178.705 176.300 0.036 0.000 1.127 234 R CA 1.388 57.520 56.100 0.053 0.000 0.968 234 R CB -1.289 29.041 30.300 0.050 0.000 0.861 234 R HN 0.550 nan 8.270 nan 0.000 0.440 235 A N 1.058 123.902 122.820 0.039 0.000 1.902 235 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 235 A C 2.311 179.906 177.584 0.018 0.000 1.181 235 A CA 1.131 53.184 52.037 0.027 0.000 0.623 235 A CB -0.448 18.572 19.000 0.033 0.000 0.818 235 A HN 0.193 nan 8.150 nan 0.000 0.443 236 I N -0.580 120.006 120.570 0.027 0.000 2.252 236 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 236 I C 2.316 178.423 176.117 -0.016 0.000 1.102 236 I CA 0.988 62.298 61.300 0.017 0.000 1.385 236 I CB -0.253 37.773 38.000 0.044 0.000 1.064 236 I HN 0.274 nan 8.210 nan 0.000 0.414 237 L N 0.159 121.376 121.223 -0.010 0.000 2.109 237 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 237 L C 2.814 179.643 176.870 -0.068 0.000 1.086 237 L CA 1.761 56.566 54.840 -0.059 0.000 0.760 237 L CB -0.783 41.277 42.059 0.002 0.000 0.910 237 L HN 0.424 nan 8.230 nan 0.000 0.437 238 T N -2.891 111.645 114.554 -0.031 0.000 2.732 238 T HA 0.181 4.531 4.350 -0.001 0.000 0.261 238 T C 0.959 175.637 174.700 -0.037 0.000 1.040 238 T CA 0.652 62.735 62.100 -0.029 0.000 1.145 238 T CB -0.085 68.777 68.868 -0.010 0.000 0.866 238 T HN 0.345 nan 8.240 nan 0.000 0.427 239 G N 0.559 109.342 108.800 -0.029 0.000 2.046 239 G HA2 0.459 4.419 3.960 -0.001 0.000 0.245 239 G HA3 0.459 4.419 3.960 -0.001 0.000 0.245 239 G C -1.432 173.459 174.900 -0.015 0.000 1.723 239 G CA -0.946 44.137 45.100 -0.028 0.000 0.909 239 G HN 0.349 nan 8.290 nan 0.000 0.737 240 K N 0.512 120.904 120.400 -0.013 0.000 2.499 240 K HA 0.726 5.046 4.320 -0.001 0.000 0.284 240 K C 0.239 176.837 176.600 -0.002 0.000 1.039 240 K CA -0.223 56.062 56.287 -0.004 0.000 0.873 240 K CB 1.569 34.071 32.500 0.004 0.000 1.545 240 K HN 0.527 nan 8.250 nan 0.000 0.402 241 T N -1.033 113.523 114.554 0.004 0.000 3.125 241 T HA 0.008 4.358 4.350 -0.001 0.000 0.252 241 T C 0.801 175.509 174.700 0.013 0.000 0.981 241 T CA 1.087 63.191 62.100 0.006 0.000 1.069 241 T CB 0.024 68.896 68.868 0.006 0.000 1.091 241 T HN 0.631 nan 8.240 nan 0.000 0.460 242 T N 1.665 116.227 114.554 0.014 0.000 2.701 242 T HA -0.071 4.278 4.350 -0.001 0.000 0.354 242 T C 0.707 175.421 174.700 0.023 0.000 1.085 242 T CA 0.809 62.919 62.100 0.017 0.000 1.094 242 T CB -0.092 68.786 68.868 0.017 0.000 1.010 242 T HN 0.361 nan 8.240 nan 0.000 0.548 243 D N 0.724 121.139 120.400 0.026 0.000 2.423 243 D HA -0.015 4.624 4.640 -0.001 0.000 0.263 243 D C 1.507 177.830 176.300 0.039 0.000 1.255 243 D CA 0.793 54.813 54.000 0.034 0.000 0.965 243 D CB -0.138 40.681 40.800 0.032 0.000 0.933 243 D HN 0.507 nan 8.370 nan 0.000 0.507 244 K N -0.903 119.517 120.400 0.033 0.000 2.243 244 K HA 0.076 4.396 4.320 -0.001 0.000 0.201 244 K C 0.517 177.138 176.600 0.034 0.000 1.051 244 K CA 0.129 56.436 56.287 0.034 0.000 0.970 244 K CB 0.290 32.805 32.500 0.025 0.000 0.755 244 K HN -0.017 nan 8.250 nan 0.000 0.465 245 S N 3.358 119.075 115.700 0.029 0.000 2.515 245 S HA 0.067 4.537 4.470 -0.001 0.000 0.285 245 S C -2.076 172.558 174.600 0.056 0.000 1.265 245 S CA -0.906 57.308 58.200 0.023 0.000 1.079 245 S CB 0.453 63.665 63.200 0.019 0.000 0.877 245 S HN 0.153 nan 8.310 nan 0.000 0.493 246 P HA 0.279 nan 4.420 nan 0.000 0.281 246 P C -0.716 176.670 177.300 0.144 0.000 1.249 246 P CA -0.649 62.523 63.100 0.120 0.000 0.810 246 P CB 0.577 32.354 31.700 0.127 0.000 1.008 247 F N 2.802 122.806 119.950 0.090 0.000 2.420 247 F HA 0.265 4.791 4.527 -0.001 0.000 0.352 247 F C -0.478 175.408 175.800 0.142 0.000 1.108 247 F CA -0.340 57.714 58.000 0.090 0.000 1.162 247 F CB 0.686 39.726 39.000 0.067 0.000 1.118 247 F HN 0.002 nan 8.300 nan 0.000 0.510 248 V N 8.048 127.597 119.914 -0.609 0.000 2.465 248 V HA 0.274 4.394 4.120 -0.001 0.000 0.279 248 V C 0.196 176.109 176.094 -0.302 0.000 1.045 248 V CA -0.591 61.577 62.300 -0.221 0.000 0.938 248 V CB 1.226 33.032 31.823 -0.028 0.000 0.986 248 V HN 0.572 nan 8.190 nan 0.000 0.467 249 I N 6.195 126.759 120.570 -0.009 0.000 2.354 249 I HA 0.316 4.485 4.170 -0.001 0.000 0.286 249 I C 0.082 176.090 176.117 -0.182 0.000 1.007 249 I CA -0.309 60.918 61.300 -0.121 0.000 1.167 249 I CB 0.828 38.820 38.000 -0.013 0.000 1.320 249 I HN 0.848 nan 8.210 nan 0.000 0.458 250 Y N 3.017 123.107 120.300 -0.351 0.000 2.563 250 Y HA 0.445 4.995 4.550 -0.001 0.000 0.250 250 Y C -0.403 175.175 175.900 -0.537 0.000 1.126 250 Y CA -0.841 57.070 58.100 -0.316 0.000 1.231 250 Y CB 0.163 38.551 38.460 -0.121 0.000 1.288 250 Y HN 0.522 nan 8.280 nan 0.000 0.537 251 D N -1.922 117.716 120.400 -1.270 0.000 2.713 251 D HA 0.147 4.787 4.640 -0.001 0.000 0.306 251 D C 0.470 176.321 176.300 -0.747 0.000 1.299 251 D CA -0.699 52.767 54.000 -0.889 0.000 0.823 251 D CB 0.503 41.049 40.800 -0.423 0.000 1.353 251 D HN -0.095 nan 8.370 nan 0.000 0.447 252 M N 0.729 120.198 119.600 -0.218 0.000 2.073 252 M HA -0.047 4.432 4.480 -0.001 0.000 0.258 252 M C 1.453 177.680 176.300 -0.121 0.000 1.070 252 M CA 2.017 57.285 55.300 -0.053 0.000 1.103 252 M CB -1.197 31.430 32.600 0.046 0.000 1.321 252 M HN 0.556 nan 8.290 nan 0.000 0.405 253 N N -0.913 117.704 118.700 -0.139 0.000 2.084 253 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 253 N C 1.601 177.036 175.510 -0.125 0.000 1.030 253 N CA 1.663 54.651 53.050 -0.104 0.000 0.849 253 N CB -0.153 38.290 38.487 -0.073 0.000 1.012 253 N HN 0.476 nan 8.380 nan 0.000 0.423 254 S N 1.775 117.312 115.700 -0.272 0.000 2.382 254 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 254 S C 1.998 176.581 174.600 -0.027 0.000 1.027 254 S CA 0.526 58.620 58.200 -0.177 0.000 0.991 254 S CB -0.586 62.239 63.200 -0.625 0.000 0.823 254 S HN 0.264 nan 8.310 nan 0.000 0.469 255 L N 1.333 122.449 121.223 -0.178 0.000 2.017 255 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 255 L C 2.423 179.284 176.870 -0.014 0.000 1.073 255 L CA 2.427 57.230 54.840 -0.063 0.000 0.745 255 L CB -1.109 40.922 42.059 -0.047 0.000 0.894 255 L HN 0.491 nan 8.230 nan 0.000 0.432 256 M N -0.869 118.712 119.600 -0.033 0.000 2.082 256 M HA -0.299 4.181 4.480 -0.001 0.000 0.258 256 M C 2.221 178.491 176.300 -0.050 0.000 1.069 256 M CA 1.976 57.260 55.300 -0.027 0.000 1.102 256 M CB -0.043 32.541 32.600 -0.026 0.000 1.336 256 M HN 0.277 nan 8.290 nan 0.000 0.404 257 M N -0.510 119.059 119.600 -0.050 0.000 2.132 257 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 257 M C 2.302 178.395 176.300 -0.345 0.000 1.065 257 M CA 1.701 56.924 55.300 -0.129 0.000 1.122 257 M CB -1.807 30.790 32.600 -0.005 0.000 1.365 257 M HN 0.471 nan 8.290 nan 0.000 0.411 258 G N 0.327 108.963 108.800 -0.273 0.000 2.450 258 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.220 258 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.220 258 G C 1.350 176.130 174.900 -0.200 0.000 1.130 258 G CA 0.525 45.415 45.100 -0.350 0.000 0.760 258 G HN 0.560 nan 8.290 nan 0.000 0.557 259 E N 0.402 120.537 120.200 -0.109 0.000 2.409 259 E HA -0.064 4.286 4.350 -0.001 0.000 0.198 259 E C 1.202 177.749 176.600 -0.087 0.000 1.024 259 E CA 0.842 57.204 56.400 -0.064 0.000 0.861 259 E CB 0.073 29.755 29.700 -0.029 0.000 0.788 259 E HN 0.357 nan 8.360 nan 0.000 0.521 260 D N -0.208 120.106 120.400 -0.142 0.000 2.380 260 D HA 0.002 4.642 4.640 -0.001 0.000 0.212 260 D C 1.564 177.770 176.300 -0.157 0.000 1.021 260 D CA 0.449 54.372 54.000 -0.128 0.000 0.884 260 D CB 0.313 41.041 40.800 -0.121 0.000 1.001 260 D HN -0.059 nan 8.370 nan 0.000 0.506 261 K N 0.060 120.305 120.400 -0.259 0.000 2.308 261 K HA 0.244 4.564 4.320 -0.001 0.000 0.197 261 K C 0.819 177.330 176.600 -0.147 0.000 1.049 261 K CA 0.141 56.275 56.287 -0.256 0.000 0.991 261 K CB 1.351 33.544 32.500 -0.513 0.000 0.836 261 K HN 0.180 nan 8.250 nan 0.000 0.500 262 I N 1.728 122.223 120.570 -0.126 0.000 2.460 262 I HA 0.161 4.331 4.170 -0.001 0.000 0.298 262 I C 0.560 176.667 176.117 -0.016 0.000 0.989 262 I CA -0.740 60.541 61.300 -0.033 0.000 1.173 262 I CB 1.822 39.832 38.000 0.016 0.000 1.338 262 I HN -0.090 nan 8.210 nan 0.000 0.456 277 V N -1.468 118.392 119.914 -0.090 0.000 2.453 277 V HA -0.075 4.045 4.120 -0.001 0.000 0.247 277 V C 2.230 178.212 176.094 -0.187 0.000 1.048 277 V CA 1.947 64.203 62.300 -0.073 0.000 1.049 277 V CB -1.075 30.761 31.823 0.022 0.000 0.672 277 V HN 0.823 nan 8.190 nan 0.000 0.457 278 A N 1.180 123.789 122.820 -0.352 0.000 1.903 278 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 278 A C 2.243 179.406 177.584 -0.702 0.000 1.191 278 A CA 2.650 54.282 52.037 -0.675 0.000 0.638 278 A CB -0.797 17.525 19.000 -1.130 0.000 0.823 278 A HN 0.611 nan 8.150 nan 0.000 0.451 279 I N -1.991 118.249 120.570 -0.550 0.000 2.617 279 I HA -0.131 4.039 4.170 -0.001 0.000 0.256 279 I C 2.694 178.801 176.117 -0.017 0.000 1.167 279 I CA 0.970 62.119 61.300 -0.252 0.000 1.469 279 I CB -0.256 37.632 38.000 -0.187 0.000 1.098 279 I HN 0.288 nan 8.210 nan 0.000 0.436 280 R N 0.930 121.401 120.500 -0.048 0.000 2.090 280 R HA -0.026 4.313 4.340 -0.001 0.000 0.228 280 R C 2.246 178.566 176.300 0.035 0.000 1.110 280 R CA 1.164 57.276 56.100 0.019 0.000 0.973 280 R CB -0.008 30.302 30.300 0.017 0.000 0.869 280 R HN 0.285 nan 8.270 nan 0.000 0.440 281 I N -0.330 120.249 120.570 0.015 0.000 2.353 281 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 281 I C 1.928 178.069 176.117 0.040 0.000 1.119 281 I CA 0.850 62.170 61.300 0.033 0.000 1.417 281 I CB -0.268 37.742 38.000 0.016 0.000 1.078 281 I HN 0.146 nan 8.210 nan 0.000 0.421 282 F N 2.050 121.945 119.950 -0.090 0.000 2.069 282 F HA -0.288 4.239 4.527 -0.001 0.000 0.298 282 F C 2.695 178.404 175.800 -0.152 0.000 1.113 282 F CA 1.771 59.723 58.000 -0.080 0.000 1.214 282 F CB -0.302 38.699 39.000 0.002 0.000 0.978 282 F HN 0.019 nan 8.300 nan 0.000 0.474 283 Q N 0.360 120.107 119.800 -0.088 0.000 2.124 283 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 283 Q C 2.517 178.189 176.000 -0.547 0.000 0.977 283 Q CA 1.434 56.990 55.803 -0.412 0.000 0.850 283 Q CB -1.257 27.409 28.738 -0.120 0.000 0.901 283 Q HN 0.612 nan 8.270 nan 0.000 0.429 284 G N 0.092 108.792 108.800 -0.166 0.000 2.394 284 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.215 284 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.215 284 G C 1.709 176.566 174.900 -0.071 0.000 1.165 284 G CA 0.839 45.933 45.100 -0.010 0.000 0.784 284 G HN 0.479 nan 8.290 nan 0.000 0.535 285 C N -0.003 119.209 119.300 -0.147 0.000 2.450 285 C HA 0.053 4.513 4.460 -0.001 0.000 0.279 285 C C 2.769 177.628 174.990 -0.219 0.000 1.335 285 C CA 1.493 60.431 59.018 -0.134 0.000 1.749 285 C CB -0.792 26.881 27.740 -0.112 0.000 1.963 285 C HN 0.597 nan 8.230 nan 0.000 0.501 286 Q N -0.806 118.728 119.800 -0.444 0.000 2.079 286 Q HA -0.141 4.198 4.340 -0.001 0.000 0.200 286 Q C 1.886 177.722 176.000 -0.273 0.000 0.974 286 Q CA 2.047 57.556 55.803 -0.489 0.000 0.840 286 Q CB -0.307 27.934 28.738 -0.829 0.000 0.898 286 Q HN 0.634 nan 8.270 nan 0.000 0.430 287 F N 0.387 120.289 119.950 -0.080 0.000 2.206 287 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 287 F C 2.431 178.185 175.800 -0.075 0.000 1.090 287 F CA 1.065 59.035 58.000 -0.051 0.000 1.323 287 F CB -0.696 38.300 39.000 -0.008 0.000 1.028 287 F HN 0.120 nan 8.300 nan 0.000 0.492 288 R N 0.717 121.279 120.500 0.104 0.000 2.127 288 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 288 R C 1.980 178.263 176.300 -0.029 0.000 1.134 288 R CA 1.845 57.965 56.100 0.034 0.000 0.975 288 R CB -1.050 29.261 30.300 0.018 0.000 0.865 288 R HN 0.112 nan 8.270 nan 0.000 0.447 289 S N -0.556 115.106 115.700 -0.063 0.000 2.383 289 S HA -0.056 4.414 4.470 -0.001 0.000 0.227 289 S C 1.893 176.405 174.600 -0.147 0.000 1.026 289 S CA 1.167 59.295 58.200 -0.121 0.000 0.981 289 S CB -0.207 62.929 63.200 -0.108 0.000 0.818 289 S HN 0.159 nan 8.310 nan 0.000 0.472 290 V N 1.876 121.711 119.914 -0.131 0.000 2.287 290 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 290 V C 2.489 178.501 176.094 -0.137 0.000 1.053 290 V CA 2.106 64.285 62.300 -0.202 0.000 1.027 290 V CB -0.605 31.030 31.823 -0.313 0.000 0.646 290 V HN 0.553 nan 8.190 nan 0.000 0.447 291 E N 0.240 120.395 120.200 -0.075 0.000 2.077 291 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 291 E C 2.204 178.771 176.600 -0.054 0.000 0.989 291 E CA 1.399 57.768 56.400 -0.052 0.000 0.800 291 E CB -0.255 29.433 29.700 -0.019 0.000 0.746 291 E HN 0.563 nan 8.360 nan 0.000 0.452 292 A N 0.486 123.266 122.820 -0.066 0.000 1.933 292 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 292 A C 2.403 179.943 177.584 -0.074 0.000 1.175 292 A CA 1.369 53.372 52.037 -0.057 0.000 0.628 292 A CB -0.633 18.300 19.000 -0.111 0.000 0.814 292 A HN 0.236 nan 8.150 nan 0.000 0.444 293 V N 0.043 119.874 119.914 -0.138 0.000 2.343 293 V HA -0.343 3.777 4.120 -0.001 0.000 0.247 293 V C 2.658 178.696 176.094 -0.093 0.000 1.051 293 V CA 2.352 64.562 62.300 -0.150 0.000 1.036 293 V CB -0.905 30.804 31.823 -0.190 0.000 0.654 293 V HN 0.664 nan 8.190 nan 0.000 0.451 294 Q N -0.454 119.296 119.800 -0.084 0.000 2.084 294 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 294 Q C 2.280 178.235 176.000 -0.075 0.000 0.978 294 Q CA 1.897 57.658 55.803 -0.070 0.000 0.844 294 Q CB -0.182 28.518 28.738 -0.065 0.000 0.898 294 Q HN 0.696 nan 8.270 nan 0.000 0.426 295 E N 0.598 120.759 120.200 -0.064 0.000 2.051 295 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 295 E C 1.934 178.449 176.600 -0.142 0.000 0.991 295 E CA 0.963 57.287 56.400 -0.127 0.000 0.799 295 E CB -0.049 29.638 29.700 -0.021 0.000 0.748 295 E HN 0.306 nan 8.360 nan 0.000 0.449 296 I N 0.765 121.370 120.570 0.059 0.000 2.226 296 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 296 I C 2.326 178.447 176.117 0.007 0.000 1.100 296 I CA 1.134 62.514 61.300 0.133 0.000 1.374 296 I CB -0.305 37.745 38.000 0.084 0.000 1.057 296 I HN 0.122 nan 8.210 nan 0.000 0.413 297 T N -0.236 114.287 114.554 -0.051 0.000 2.746 297 T HA -0.237 4.113 4.350 -0.001 0.000 0.267 297 T C 1.828 176.472 174.700 -0.092 0.000 1.039 297 T CA 1.484 63.540 62.100 -0.074 0.000 1.142 297 T CB -0.224 68.615 68.868 -0.047 0.000 0.866 297 T HN 0.425 nan 8.240 nan 0.000 0.444 298 E N -0.316 119.826 120.200 -0.098 0.000 2.077 298 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 298 E C 2.009 178.534 176.600 -0.124 0.000 0.989 298 E CA 0.929 57.263 56.400 -0.111 0.000 0.800 298 E CB -0.180 29.436 29.700 -0.140 0.000 0.746 298 E HN 0.596 nan 8.360 nan 0.000 0.452 299 Y N 0.853 120.979 120.300 -0.290 0.000 2.181 299 Y HA -0.182 4.367 4.550 -0.001 0.000 0.288 299 Y C 2.047 177.832 175.900 -0.190 0.000 1.146 299 Y CA 1.586 59.528 58.100 -0.263 0.000 1.164 299 Y CB -0.664 37.622 38.460 -0.291 0.000 0.982 299 Y HN 0.110 nan 8.280 nan 0.000 0.515 300 A N 0.504 123.120 122.820 -0.339 0.000 1.917 300 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 300 A C 2.189 179.395 177.584 -0.630 0.000 1.182 300 A CA 2.234 53.865 52.037 -0.676 0.000 0.633 300 A CB -0.658 17.802 19.000 -0.900 0.000 0.819 300 A HN 0.563 nan 8.150 nan 0.000 0.448 301 K N 0.356 120.581 120.400 -0.291 0.000 2.209 301 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 301 K C 2.150 178.734 176.600 -0.027 0.000 1.048 301 K CA 1.441 57.719 56.287 -0.014 0.000 0.940 301 K CB -0.174 32.337 32.500 0.019 0.000 0.729 301 K HN 0.679 nan 8.250 nan 0.000 0.451 302 S N 0.655 116.266 115.700 -0.149 0.000 2.522 302 S HA 0.023 4.493 4.470 -0.001 0.000 0.227 302 S C 0.813 175.420 174.600 0.013 0.000 0.986 302 S CA -0.066 58.096 58.200 -0.063 0.000 0.929 302 S CB -0.364 62.731 63.200 -0.174 0.000 0.769 302 S HN 0.115 nan 8.310 nan 0.000 0.529 303 I N 3.448 123.932 120.570 -0.144 0.000 2.494 303 I HA 0.209 4.378 4.170 -0.001 0.000 0.289 303 I C -2.421 173.733 176.117 0.062 0.000 1.106 303 I CA -2.198 59.069 61.300 -0.055 0.000 1.369 303 I CB 0.199 38.123 38.000 -0.126 0.000 1.410 303 I HN -0.005 nan 8.210 nan 0.000 0.523 304 P HA -0.075 nan 4.420 nan 0.000 0.259 304 P C 0.949 178.277 177.300 0.048 0.000 1.163 304 P CA 0.992 64.094 63.100 0.004 0.000 0.760 304 P CB 0.476 32.139 31.700 -0.061 0.000 0.762 305 G N 2.773 111.599 108.800 0.043 0.000 2.267 305 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.257 305 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.257 305 G C 0.878 175.811 174.900 0.055 0.000 0.998 305 G CA 0.300 45.422 45.100 0.036 0.000 0.620 305 G HN 0.515 nan 8.290 nan 0.000 0.529 306 F N 2.210 122.147 119.950 -0.022 0.000 2.095 306 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 306 F C 2.670 178.459 175.800 -0.017 0.000 1.104 306 F CA 3.110 61.099 58.000 -0.020 0.000 1.232 306 F CB -0.251 38.730 39.000 -0.032 0.000 0.987 306 F HN 0.485 nan 8.300 nan 0.000 0.475 307 V N -1.568 118.365 119.914 0.031 0.000 3.217 307 V HA -0.102 4.017 4.120 -0.001 0.000 0.264 307 V C 1.557 177.585 176.094 -0.110 0.000 1.135 307 V CA 1.702 63.965 62.300 -0.061 0.000 1.142 307 V CB -1.038 30.826 31.823 0.067 0.000 0.754 307 V HN 0.382 nan 8.190 nan 0.000 0.484 308 N N 0.770 119.416 118.700 -0.091 0.000 2.463 308 N HA 0.209 4.948 4.740 -0.001 0.000 0.181 308 N C 0.715 176.161 175.510 -0.106 0.000 1.078 308 N CA 0.315 53.319 53.050 -0.076 0.000 0.902 308 N CB 0.143 38.604 38.487 -0.043 0.000 0.970 308 N HN 0.477 nan 8.380 nan 0.000 0.451 309 L N 0.930 122.048 121.223 -0.175 0.000 2.476 309 L HA 0.068 4.408 4.340 -0.001 0.000 0.255 309 L C 1.100 177.872 176.870 -0.162 0.000 1.218 309 L CA -0.445 54.290 54.840 -0.174 0.000 0.819 309 L CB 0.353 42.263 42.059 -0.248 0.000 1.119 309 L HN 0.080 nan 8.230 nan 0.000 0.485 310 D N 0.714 121.042 120.400 -0.119 0.000 2.525 310 D HA -0.099 4.540 4.640 -0.001 0.000 0.235 310 D C 0.882 177.113 176.300 -0.115 0.000 1.137 310 D CA -0.255 53.690 54.000 -0.091 0.000 0.868 310 D CB 1.061 41.824 40.800 -0.063 0.000 1.180 310 D HN 0.357 nan 8.370 nan 0.000 0.465 311 L N 5.307 126.477 121.223 -0.088 0.000 2.079 311 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 311 L C 1.700 178.533 176.870 -0.062 0.000 1.081 311 L CA 1.914 56.705 54.840 -0.081 0.000 0.752 311 L CB -0.822 41.208 42.059 -0.048 0.000 0.896 311 L HN 0.515 nan 8.230 nan 0.000 0.433 312 N N -0.674 118.002 118.700 -0.041 0.000 2.166 312 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 312 N C 1.359 176.862 175.510 -0.013 0.000 1.019 312 N CA 1.394 54.434 53.050 -0.017 0.000 0.856 312 N CB -0.225 38.257 38.487 -0.007 0.000 0.993 312 N HN 0.359 nan 8.380 nan 0.000 0.426 313 D N 0.553 120.929 120.400 -0.041 0.000 2.178 313 D HA -0.100 4.540 4.640 -0.001 0.000 0.202 313 D C 1.815 178.084 176.300 -0.051 0.000 0.974 313 D CA 0.787 54.765 54.000 -0.036 0.000 0.841 313 D CB -0.176 40.587 40.800 -0.063 0.000 0.953 313 D HN 0.380 nan 8.370 nan 0.000 0.478 314 Q N 0.090 119.801 119.800 -0.148 0.000 2.084 314 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 314 Q C 2.316 178.374 176.000 0.096 0.000 0.978 314 Q CA 0.884 56.570 55.803 -0.195 0.000 0.844 314 Q CB 0.026 28.568 28.738 -0.326 0.000 0.898 314 Q HN 0.162 nan 8.270 nan 0.000 0.426 315 V N 0.475 120.420 119.914 0.051 0.000 2.295 315 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 315 V C 2.209 178.358 176.094 0.092 0.000 1.049 315 V CA 2.160 64.502 62.300 0.071 0.000 1.024 315 V CB -0.779 31.066 31.823 0.037 0.000 0.648 315 V HN 0.436 nan 8.190 nan 0.000 0.447 316 T N 0.451 115.067 114.554 0.103 0.000 2.652 316 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 316 T C 1.903 176.751 174.700 0.246 0.000 1.039 316 T CA 1.675 63.883 62.100 0.179 0.000 1.153 316 T CB -0.345 68.619 68.868 0.160 0.000 0.863 316 T HN 0.280 nan 8.240 nan 0.000 0.428 317 L N 0.308 121.653 121.223 0.203 0.000 2.042 317 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 317 L C 2.525 179.518 176.870 0.205 0.000 1.076 317 L CA 1.247 56.225 54.840 0.230 0.000 0.749 317 L CB -0.577 41.663 42.059 0.302 0.000 0.893 317 L HN 0.270 nan 8.230 nan 0.000 0.432 318 L N -0.325 121.011 121.223 0.188 0.000 2.027 318 L HA -0.220 4.119 4.340 -0.001 0.000 0.206 318 L C 2.725 179.605 176.870 0.017 0.000 1.074 318 L CA 1.213 56.105 54.840 0.087 0.000 0.745 318 L CB -0.464 41.648 42.059 0.089 0.000 0.898 318 L HN 0.256 nan 8.230 nan 0.000 0.433 319 K N -0.249 120.153 120.400 0.004 0.000 2.113 319 K HA -0.244 4.075 4.320 -0.001 0.000 0.208 319 K C 1.913 178.377 176.600 -0.226 0.000 1.047 319 K CA 1.944 58.147 56.287 -0.140 0.000 0.928 319 K CB -0.148 32.241 32.500 -0.185 0.000 0.716 319 K HN 0.258 nan 8.250 nan 0.000 0.446 320 Y N -1.310 118.995 120.300 0.009 0.000 2.509 320 Y HA 0.160 4.710 4.550 -0.001 0.000 0.270 320 Y C 2.223 178.124 175.900 0.001 0.000 1.103 320 Y CA 0.589 58.697 58.100 0.014 0.000 1.278 320 Y CB 0.567 39.040 38.460 0.021 0.000 1.087 320 Y HN 0.186 nan 8.280 nan 0.000 0.542 321 G N -1.306 107.563 108.800 0.115 0.000 2.662 321 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.212 321 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.212 321 G C 1.651 176.520 174.900 -0.052 0.000 1.141 321 G CA 0.411 45.531 45.100 0.034 0.000 0.797 321 G HN 0.188 nan 8.290 nan 0.000 0.531 322 V N 0.871 120.729 119.914 -0.093 0.000 2.252 322 V HA -0.267 3.852 4.120 -0.001 0.000 0.249 322 V C 2.547 178.425 176.094 -0.360 0.000 1.056 322 V CA 2.517 64.684 62.300 -0.221 0.000 1.022 322 V CB -0.494 31.162 31.823 -0.277 0.000 0.641 322 V HN 0.525 nan 8.190 nan 0.000 0.445 323 H N -0.527 118.380 119.070 -0.272 0.000 2.395 323 H HA -0.063 4.493 4.556 -0.001 0.000 0.299 323 H C 2.310 177.365 175.328 -0.455 0.000 1.070 323 H CA 1.516 57.294 56.048 -0.449 0.000 1.356 323 H CB 0.027 29.585 29.762 -0.341 0.000 1.401 323 H HN 0.517 nan 8.280 nan 0.000 0.524 324 E N 0.245 120.389 120.200 -0.094 0.000 2.118 324 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 324 E C 1.833 178.343 176.600 -0.150 0.000 0.992 324 E CA 1.103 57.463 56.400 -0.067 0.000 0.804 324 E CB 0.010 29.688 29.700 -0.036 0.000 0.741 324 E HN 0.505 nan 8.360 nan 0.000 0.458 325 I N 0.660 121.117 120.570 -0.188 0.000 2.286 325 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 325 I C 2.317 178.293 176.117 -0.235 0.000 1.104 325 I CA 0.742 61.929 61.300 -0.188 0.000 1.397 325 I CB -0.136 37.775 38.000 -0.149 0.000 1.072 325 I HN 0.107 nan 8.210 nan 0.000 0.417 326 I N 0.146 120.506 120.570 -0.351 0.000 2.163 326 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 326 I C 2.420 178.360 176.117 -0.295 0.000 1.085 326 I CA 1.991 63.054 61.300 -0.394 0.000 1.347 326 I CB -0.433 37.220 38.000 -0.579 0.000 1.044 326 I HN 0.206 nan 8.210 nan 0.000 0.408 327 Y N 0.283 120.491 120.300 -0.152 0.000 2.293 327 Y HA -0.219 4.330 4.550 -0.001 0.000 0.291 327 Y C 2.839 178.691 175.900 -0.081 0.000 1.137 327 Y CA 1.040 59.042 58.100 -0.162 0.000 1.202 327 Y CB -0.607 37.669 38.460 -0.308 0.000 0.990 327 Y HN 0.131 nan 8.280 nan 0.000 0.537 328 T N 0.364 114.921 114.554 0.005 0.000 2.708 328 T HA -0.209 4.140 4.350 -0.001 0.000 0.266 328 T C 1.808 176.516 174.700 0.014 0.000 1.037 328 T CA 1.624 63.706 62.100 -0.029 0.000 1.146 328 T CB -0.292 68.573 68.868 -0.006 0.000 0.865 328 T HN 0.314 nan 8.240 nan 0.000 0.435 329 M N 0.237 119.814 119.600 -0.038 0.000 2.254 329 M HA 0.087 4.566 4.480 -0.001 0.000 0.265 329 M C 2.224 178.515 176.300 -0.016 0.000 1.066 329 M CA 0.778 56.042 55.300 -0.060 0.000 1.123 329 M CB -0.397 32.052 32.600 -0.252 0.000 1.388 329 M HN 0.145 nan 8.290 nan 0.000 0.425 330 L N 1.097 122.318 121.223 -0.003 0.000 2.131 330 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 330 L C 2.528 179.431 176.870 0.057 0.000 1.092 330 L CA 1.868 56.719 54.840 0.018 0.000 0.759 330 L CB -0.723 41.359 42.059 0.039 0.000 0.903 330 L HN 0.212 nan 8.230 nan 0.000 0.435 331 A N -1.577 121.309 122.820 0.110 0.000 2.024 331 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 331 A C 2.369 180.038 177.584 0.140 0.000 1.164 331 A CA 1.856 53.972 52.037 0.133 0.000 0.643 331 A CB -0.831 18.266 19.000 0.162 0.000 0.806 331 A HN 0.531 nan 8.150 nan 0.000 0.451 332 S N -0.361 115.419 115.700 0.133 0.000 2.442 332 S HA -0.008 4.461 4.470 -0.001 0.000 0.236 332 S C 1.332 175.999 174.600 0.113 0.000 1.007 332 S CA 1.149 59.424 58.200 0.125 0.000 0.965 332 S CB -0.273 62.993 63.200 0.110 0.000 0.773 332 S HN 0.571 nan 8.310 nan 0.000 0.504 333 L N 0.051 121.335 121.223 0.102 0.000 2.628 333 L HA 0.349 4.688 4.340 -0.001 0.000 0.229 333 L C 0.150 177.123 176.870 0.172 0.000 1.137 333 L CA 0.071 54.985 54.840 0.122 0.000 0.909 333 L CB -0.293 41.819 42.059 0.088 0.000 1.137 333 L HN 0.222 nan 8.230 nan 0.000 0.470 334 M N 0.534 120.236 119.600 0.170 0.000 2.598 334 M HA 0.383 4.862 4.480 -0.001 0.000 0.317 334 M C -0.847 175.614 176.300 0.269 0.000 1.179 334 M CA -0.593 54.855 55.300 0.247 0.000 0.936 334 M CB 2.208 34.912 32.600 0.174 0.000 1.713 334 M HN 0.022 nan 8.290 nan 0.000 0.460 335 N N 0.047 118.954 118.700 0.345 0.000 2.697 335 N HA 0.356 5.096 4.740 -0.001 0.000 0.272 335 N C -0.290 175.379 175.510 0.265 0.000 1.381 335 N CA -1.159 52.043 53.050 0.252 0.000 0.797 335 N CB 0.568 39.179 38.487 0.207 0.000 1.523 335 N HN 0.635 nan 8.380 nan 0.000 0.518 336 K N -1.398 119.099 120.400 0.162 0.000 2.360 336 K HA -0.104 4.215 4.320 -0.001 0.000 0.201 336 K C -0.407 176.195 176.600 0.003 0.000 1.046 336 K CA 1.468 57.810 56.287 0.093 0.000 0.940 336 K CB -0.187 32.344 32.500 0.053 0.000 0.748 336 K HN 0.431 nan 8.250 nan 0.000 0.465 337 D N 0.367 120.823 120.400 0.092 0.000 2.392 337 D HA 0.140 4.779 4.640 -0.001 0.000 0.206 337 D C 0.862 177.185 176.300 0.039 0.000 1.046 337 D CA 0.853 54.897 54.000 0.072 0.000 0.865 337 D CB 1.090 41.999 40.800 0.181 0.000 0.969 337 D HN 0.442 nan 8.370 nan 0.000 0.509 338 G N -0.406 108.481 108.800 0.146 0.000 2.427 338 G HA2 0.398 4.358 3.960 -0.001 0.000 0.306 338 G HA3 0.398 4.358 3.960 -0.001 0.000 0.306 338 G C -2.060 172.883 174.900 0.071 0.000 1.280 338 G CA -0.304 44.656 45.100 -0.234 0.000 0.837 338 G HN 0.030 nan 8.290 nan 0.000 0.482 339 V N 0.277 119.987 119.914 -0.339 0.000 2.808 339 V HA 0.647 4.767 4.120 -0.001 0.000 0.308 339 V C -0.439 175.656 176.094 0.002 0.000 1.099 339 V CA -0.829 61.474 62.300 0.005 0.000 0.920 339 V CB 1.511 33.356 31.823 0.038 0.000 1.014 339 V HN 0.796 nan 8.190 nan 0.000 0.425 340 L N 6.993 128.356 121.223 0.234 0.000 2.456 340 L HA 0.440 4.780 4.340 -0.001 0.000 0.272 340 L C 0.123 177.080 176.870 0.144 0.000 1.189 340 L CA 0.316 55.313 54.840 0.262 0.000 0.846 340 L CB 0.763 42.963 42.059 0.236 0.000 1.111 340 L HN 0.699 nan 8.230 nan 0.000 0.475 341 I N -0.775 119.883 120.570 0.147 0.000 3.174 341 I HA 0.461 4.630 4.170 -0.001 0.000 0.313 341 I C 0.265 176.448 176.117 0.109 0.000 1.155 341 I CA -0.969 60.396 61.300 0.109 0.000 0.977 341 I CB 1.968 40.030 38.000 0.104 0.000 1.248 341 I HN 0.565 nan 8.210 nan 0.000 0.453 342 S N 2.392 118.143 115.700 0.086 0.000 3.436 342 S HA -0.202 4.268 4.470 -0.001 0.000 0.393 342 S C 0.538 175.182 174.600 0.073 0.000 0.914 342 S CA 1.453 59.699 58.200 0.076 0.000 1.317 342 S CB -1.558 61.690 63.200 0.081 0.000 0.920 342 S HN 1.062 nan 8.310 nan 0.000 0.564 343 E N -0.756 119.482 120.200 0.064 0.000 2.660 343 E HA -0.268 4.082 4.350 -0.001 0.000 0.260 343 E C 1.116 177.759 176.600 0.072 0.000 1.122 343 E CA 1.067 57.502 56.400 0.058 0.000 0.755 343 E CB -1.898 27.829 29.700 0.046 0.000 1.345 343 E HN 1.889 nan 8.360 nan 0.000 0.421 344 G N -0.657 108.200 108.800 0.094 0.000 2.195 344 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.246 344 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.246 344 G C 0.730 175.703 174.900 0.121 0.000 0.984 344 G CA 0.510 45.676 45.100 0.110 0.000 0.633 344 G HN 0.378 nan 8.290 nan 0.000 0.525 345 Q N 0.073 119.941 119.800 0.114 0.000 2.119 345 Q HA 0.230 4.569 4.340 -0.001 0.000 0.201 345 Q C 1.712 177.820 176.000 0.180 0.000 0.972 345 Q CA 1.186 57.063 55.803 0.124 0.000 0.847 345 Q CB 0.038 28.835 28.738 0.098 0.000 0.903 345 Q HN 0.675 nan 8.270 nan 0.000 0.433 346 G N -0.706 108.213 108.800 0.199 0.000 2.644 346 G HA2 0.526 4.485 3.960 -0.001 0.000 0.307 346 G HA3 0.526 4.485 3.960 -0.001 0.000 0.307 346 G C -1.799 173.290 174.900 0.314 0.000 1.250 346 G CA -0.527 44.732 45.100 0.265 0.000 0.996 346 G HN 0.116 nan 8.290 nan 0.000 0.489 347 F N 0.421 120.448 119.950 0.128 0.000 2.653 347 F HA 0.616 5.143 4.527 -0.001 0.000 0.327 347 F C -0.597 175.281 175.800 0.130 0.000 1.195 347 F CA -0.982 57.088 58.000 0.117 0.000 0.993 347 F CB 2.119 41.166 39.000 0.080 0.000 1.259 347 F HN 0.429 nan 8.300 nan 0.000 0.478 348 M N 6.433 125.889 119.600 -0.241 0.000 2.129 348 M HA 0.358 4.838 4.480 -0.001 0.000 0.348 348 M C -0.005 176.105 176.300 -0.317 0.000 1.116 348 M CA -0.343 54.893 55.300 -0.107 0.000 1.022 348 M CB 1.227 33.876 32.600 0.081 0.000 1.599 348 M HN 0.760 nan 8.290 nan 0.000 0.449 349 T N 1.274 115.763 114.554 -0.108 0.000 2.900 349 T HA 0.176 4.526 4.350 -0.001 0.000 0.307 349 T C 0.979 175.652 174.700 -0.045 0.000 1.065 349 T CA -0.348 61.700 62.100 -0.088 0.000 1.105 349 T CB 0.893 69.832 68.868 0.118 0.000 0.979 349 T HN 0.923 nan 8.240 nan 0.000 0.544 350 R N 0.669 121.035 120.500 -0.223 0.000 2.096 350 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 350 R C 2.115 178.327 176.300 -0.147 0.000 1.127 350 R CA 1.223 57.058 56.100 -0.442 0.000 0.968 350 R CB -0.140 29.623 30.300 -0.894 0.000 0.861 350 R HN 0.748 nan 8.270 nan 0.000 0.440 351 E N 0.170 120.346 120.200 -0.041 0.000 2.051 351 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 351 E C 1.681 178.361 176.600 0.134 0.000 0.991 351 E CA 1.052 57.478 56.400 0.043 0.000 0.799 351 E CB -0.438 29.305 29.700 0.073 0.000 0.748 351 E HN 0.286 nan 8.360 nan 0.000 0.449 352 F N 1.576 121.541 119.950 0.025 0.000 2.095 352 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 352 F C 2.211 178.041 175.800 0.050 0.000 1.104 352 F CA 1.186 59.211 58.000 0.043 0.000 1.232 352 F CB -0.486 38.541 39.000 0.045 0.000 0.987 352 F HN -0.073 nan 8.300 nan 0.000 0.475 353 L N 0.019 121.231 121.223 -0.018 0.000 2.131 353 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 353 L C 2.456 179.319 176.870 -0.013 0.000 1.092 353 L CA 1.592 56.395 54.840 -0.061 0.000 0.759 353 L CB -0.635 41.507 42.059 0.138 0.000 0.903 353 L HN 0.096 nan 8.230 nan 0.000 0.435 354 K N -0.121 120.290 120.400 0.018 0.000 2.432 354 K HA -0.075 4.245 4.320 -0.001 0.000 0.196 354 K C 1.929 178.538 176.600 0.015 0.000 1.038 354 K CA 1.050 57.358 56.287 0.035 0.000 0.986 354 K CB 0.184 32.699 32.500 0.025 0.000 0.782 354 K HN 0.309 nan 8.250 nan 0.000 0.485 355 S N -0.132 115.555 115.700 -0.021 0.000 2.556 355 S HA 0.165 4.635 4.470 -0.001 0.000 0.216 355 S C 0.701 175.269 174.600 -0.053 0.000 0.970 355 S CA -0.572 57.619 58.200 -0.014 0.000 0.912 355 S CB -0.194 63.023 63.200 0.028 0.000 0.790 355 S HN 0.094 nan 8.310 nan 0.000 0.504 356 L N 1.908 123.070 121.223 -0.101 0.000 2.476 356 L HA 0.281 4.621 4.340 -0.001 0.000 0.264 356 L C 1.103 177.988 176.870 0.025 0.000 1.224 356 L CA -0.685 54.095 54.840 -0.099 0.000 0.821 356 L CB 0.191 42.179 42.059 -0.118 0.000 1.101 356 L HN 0.272 nan 8.230 nan 0.000 0.488 357 R N 1.130 121.650 120.500 0.034 0.000 2.500 357 R HA -0.163 4.177 4.340 -0.001 0.000 0.281 357 R C 0.944 177.364 176.300 0.199 0.000 0.953 357 R CA 0.097 56.266 56.100 0.114 0.000 1.108 357 R CB 0.359 30.732 30.300 0.122 0.000 0.901 357 R HN 0.457 nan 8.270 nan 0.000 0.410 358 K N 4.693 125.162 120.400 0.115 0.000 2.163 358 K HA -0.267 4.053 4.320 -0.001 0.000 0.222 358 K C -0.973 175.674 176.600 0.078 0.000 0.990 358 K CA 2.828 59.162 56.287 0.079 0.000 0.959 358 K CB -1.446 31.079 32.500 0.041 0.000 0.882 358 K HN 0.625 nan 8.250 nan 0.000 0.472 359 P HA -0.099 nan 4.420 nan 0.000 0.216 359 P C 1.042 178.343 177.300 0.002 0.000 1.153 359 P CA 1.270 64.319 63.100 -0.086 0.000 0.848 359 P CB 0.008 31.501 31.700 -0.346 0.000 0.787 360 F N -0.790 119.225 119.950 0.108 0.000 2.367 360 F HA 0.151 4.678 4.527 -0.001 0.000 0.298 360 F C 2.341 178.243 175.800 0.169 0.000 1.094 360 F CA 1.042 59.102 58.000 0.100 0.000 1.409 360 F CB -1.538 37.426 39.000 -0.060 0.000 1.064 360 F HN -0.095 nan 8.300 nan 0.000 0.528 361 G N -0.863 108.101 108.800 0.273 0.000 3.061 361 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.208 361 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.208 361 G C 0.599 175.593 174.900 0.157 0.000 1.175 361 G CA 0.289 45.489 45.100 0.168 0.000 0.812 361 G HN 0.188 nan 8.290 nan 0.000 0.523 362 D N -0.859 119.656 120.400 0.192 0.000 2.469 362 D HA 0.145 4.785 4.640 -0.001 0.000 0.213 362 D C 1.256 177.579 176.300 0.039 0.000 1.135 362 D CA -0.396 53.647 54.000 0.072 0.000 0.834 362 D CB 0.190 40.968 40.800 -0.036 0.000 1.009 362 D HN 0.242 nan 8.370 nan 0.000 0.507 363 F N 0.534 120.515 119.950 0.052 0.000 2.234 363 F HA 0.003 4.530 4.527 -0.001 0.000 0.296 363 F C 2.224 178.083 175.800 0.098 0.000 1.089 363 F CA 0.847 58.893 58.000 0.077 0.000 1.343 363 F CB 0.029 39.098 39.000 0.115 0.000 1.040 363 F HN -0.087 nan 8.300 nan 0.000 0.498 364 M N -0.719 119.066 119.600 0.309 0.000 2.394 364 M HA -0.040 4.439 4.480 -0.001 0.000 0.266 364 M C 2.029 178.504 176.300 0.292 0.000 1.098 364 M CA 0.921 56.365 55.300 0.240 0.000 1.149 364 M CB -1.002 31.788 32.600 0.317 0.000 1.369 364 M HN 0.012 nan 8.290 nan 0.000 0.450 365 E N 0.597 120.981 120.200 0.307 0.000 2.086 365 E HA -0.188 4.161 4.350 -0.001 0.000 0.200 365 E C -0.540 176.186 176.600 0.211 0.000 1.012 365 E CA 1.720 58.297 56.400 0.294 0.000 0.812 365 E CB -1.770 28.019 29.700 0.149 0.000 0.743 365 E HN 0.308 nan 8.360 nan 0.000 0.453 366 P HA -0.124 nan 4.420 nan 0.000 0.218 366 P C 1.057 178.372 177.300 0.026 0.000 1.148 366 P CA 1.539 64.657 63.100 0.029 0.000 0.822 366 P CB 0.063 31.728 31.700 -0.059 0.000 0.784 367 K N -1.747 118.639 120.400 -0.024 0.000 2.103 367 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 367 K C 1.682 178.304 176.600 0.036 0.000 1.052 367 K CA 1.171 57.411 56.287 -0.079 0.000 0.945 367 K CB -0.912 31.462 32.500 -0.210 0.000 0.722 367 K HN 0.072 nan 8.250 nan 0.000 0.443 368 F N 1.688 121.697 119.950 0.099 0.000 2.146 368 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 368 F C 1.944 177.798 175.800 0.090 0.000 1.096 368 F CA 1.277 59.333 58.000 0.093 0.000 1.275 368 F CB -0.273 38.769 39.000 0.069 0.000 1.008 368 F HN 0.093 nan 8.300 nan 0.000 0.480 369 E N -0.607 119.761 120.200 0.280 0.000 2.077 369 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 369 E C 2.073 178.780 176.600 0.177 0.000 0.989 369 E CA 1.514 58.025 56.400 0.186 0.000 0.800 369 E CB -0.500 29.286 29.700 0.143 0.000 0.746 369 E HN 0.430 nan 8.360 nan 0.000 0.452 370 F N 1.688 121.672 119.950 0.057 0.000 2.113 370 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 370 F C 2.259 178.123 175.800 0.108 0.000 1.103 370 F CA 1.392 59.421 58.000 0.049 0.000 1.248 370 F CB -0.461 38.522 39.000 -0.028 0.000 0.999 370 F HN -0.069 nan 8.300 nan 0.000 0.475 371 A N 0.244 123.051 122.820 -0.021 0.000 1.908 371 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 371 A C 2.306 179.877 177.584 -0.023 0.000 1.181 371 A CA 2.181 54.178 52.037 -0.066 0.000 0.627 371 A CB -1.498 17.561 19.000 0.097 0.000 0.818 371 A HN 0.315 nan 8.150 nan 0.000 0.445 372 V N 0.033 119.977 119.914 0.050 0.000 2.407 372 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 372 V C 2.437 178.522 176.094 -0.016 0.000 1.055 372 V CA 2.410 64.738 62.300 0.046 0.000 1.049 372 V CB -0.623 31.246 31.823 0.076 0.000 0.662 372 V HN 0.567 nan 8.190 nan 0.000 0.455 373 K N -1.076 119.292 120.400 -0.052 0.000 2.098 373 K HA -0.040 4.280 4.320 -0.001 0.000 0.203 373 K C 2.115 178.638 176.600 -0.127 0.000 1.051 373 K CA 1.186 57.431 56.287 -0.071 0.000 0.957 373 K CB -0.269 32.210 32.500 -0.035 0.000 0.738 373 K HN 0.391 nan 8.250 nan 0.000 0.447 374 F N 3.216 122.901 119.950 -0.442 0.000 2.134 374 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 374 F C 1.631 177.270 175.800 -0.268 0.000 1.097 374 F CA 1.409 59.126 58.000 -0.472 0.000 1.264 374 F CB -0.167 38.292 39.000 -0.902 0.000 1.001 374 F HN 0.011 nan 8.300 nan 0.000 0.479 375 N N 0.693 119.327 118.700 -0.110 0.000 2.443 375 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 375 N C 1.820 177.235 175.510 -0.158 0.000 1.037 375 N CA 0.985 53.966 53.050 -0.115 0.000 0.896 375 N CB -0.583 37.906 38.487 0.004 0.000 0.959 375 N HN 0.410 nan 8.380 nan 0.000 0.442 376 A N 0.455 123.180 122.820 -0.159 0.000 2.121 376 A HA 0.011 4.330 4.320 -0.001 0.000 0.218 376 A C 2.085 179.559 177.584 -0.184 0.000 1.154 376 A CA 0.539 52.496 52.037 -0.132 0.000 0.679 376 A CB -0.414 18.526 19.000 -0.100 0.000 0.795 376 A HN 0.229 nan 8.150 nan 0.000 0.458 377 L N -0.938 120.101 121.223 -0.307 0.000 2.478 377 L HA -0.009 4.331 4.340 -0.001 0.000 0.223 377 L C 0.199 176.886 176.870 -0.305 0.000 1.140 377 L CA 0.356 54.982 54.840 -0.356 0.000 0.842 377 L CB -0.529 41.192 42.059 -0.564 0.000 0.953 377 L HN 0.460 nan 8.230 nan 0.000 0.452 378 E N 0.903 120.961 120.200 -0.236 0.000 2.297 378 E HA -0.217 4.133 4.350 -0.001 0.000 0.228 378 E C -0.278 176.269 176.600 -0.089 0.000 1.213 378 E CA 0.070 56.396 56.400 -0.122 0.000 0.712 378 E CB -1.646 28.028 29.700 -0.045 0.000 1.202 378 E HN 0.466 nan 8.360 nan 0.000 0.376 379 L N 0.978 122.085 121.223 -0.194 0.000 2.439 379 L HA 0.274 4.614 4.340 -0.001 0.000 0.261 379 L C 0.940 177.799 176.870 -0.018 0.000 1.153 379 L CA -0.289 54.471 54.840 -0.133 0.000 0.808 379 L CB 0.365 42.280 42.059 -0.240 0.000 1.126 379 L HN 0.138 nan 8.230 nan 0.000 0.460 380 D N -1.510 118.896 120.400 0.011 0.000 2.506 380 D HA 0.158 4.797 4.640 -0.001 0.000 0.254 380 D C 0.233 176.484 176.300 -0.083 0.000 1.089 380 D CA -0.658 53.332 54.000 -0.017 0.000 1.050 380 D CB 0.679 41.456 40.800 -0.039 0.000 1.221 380 D HN 0.325 nan 8.370 nan 0.000 0.589 381 D N -0.499 119.847 120.400 -0.090 0.000 2.123 381 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 381 D C 1.986 177.948 176.300 -0.564 0.000 0.992 381 D CA 2.130 55.994 54.000 -0.226 0.000 0.833 381 D CB -0.264 40.632 40.800 0.160 0.000 0.954 381 D HN 0.505 nan 8.370 nan 0.000 0.455 382 S N 0.851 116.106 115.700 -0.742 0.000 2.399 382 S HA -0.158 4.312 4.470 -0.001 0.000 0.231 382 S C 1.505 175.894 174.600 -0.352 0.000 1.022 382 S CA 1.015 58.692 58.200 -0.871 0.000 0.983 382 S CB -0.112 62.511 63.200 -0.962 0.000 0.803 382 S HN 0.106 nan 8.310 nan 0.000 0.480 383 D N 2.123 122.394 120.400 -0.215 0.000 2.084 383 D HA 0.031 4.670 4.640 -0.001 0.000 0.196 383 D C 2.091 178.386 176.300 -0.009 0.000 0.985 383 D CA 1.067 55.028 54.000 -0.065 0.000 0.826 383 D CB -0.473 40.307 40.800 -0.033 0.000 0.978 383 D HN 0.374 nan 8.370 nan 0.000 0.456 384 L N 1.075 122.267 121.223 -0.052 0.000 2.079 384 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 384 L C 2.633 179.518 176.870 0.026 0.000 1.081 384 L CA 1.022 55.909 54.840 0.077 0.000 0.752 384 L CB -0.485 41.614 42.059 0.066 0.000 0.896 384 L HN -0.032 nan 8.230 nan 0.000 0.433 385 A N 0.518 123.177 122.820 -0.268 0.000 1.908 385 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 385 A C 2.198 179.919 177.584 0.229 0.000 1.181 385 A CA 1.822 53.811 52.037 -0.079 0.000 0.627 385 A CB -0.647 18.294 19.000 -0.099 0.000 0.818 385 A HN 0.412 nan 8.150 nan 0.000 0.445 386 I N -2.280 118.396 120.570 0.177 0.000 2.406 386 I HA -0.120 4.050 4.170 -0.001 0.000 0.249 386 I C 2.330 178.616 176.117 0.281 0.000 1.122 386 I CA 1.054 62.491 61.300 0.228 0.000 1.431 386 I CB -0.390 37.715 38.000 0.175 0.000 1.087 386 I HN 0.383 nan 8.210 nan 0.000 0.424 387 F N 2.065 122.096 119.950 0.135 0.000 2.134 387 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 387 F C 2.178 178.075 175.800 0.161 0.000 1.097 387 F CA 1.470 59.562 58.000 0.152 0.000 1.264 387 F CB -0.353 38.742 39.000 0.158 0.000 1.001 387 F HN -0.109 nan 8.300 nan 0.000 0.479 388 I N 0.770 121.365 120.570 0.042 0.000 2.264 388 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 388 I C 2.640 178.800 176.117 0.072 0.000 1.111 388 I CA 1.550 62.829 61.300 -0.034 0.000 1.382 388 I CB -1.242 36.823 38.000 0.108 0.000 1.060 388 I HN 0.216 nan 8.210 nan 0.000 0.418 389 A N -0.562 122.390 122.820 0.219 0.000 1.930 389 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 389 A C 2.462 180.094 177.584 0.079 0.000 1.175 389 A CA 1.702 53.844 52.037 0.174 0.000 0.627 389 A CB -0.984 18.135 19.000 0.198 0.000 0.815 389 A HN 0.238 nan 8.150 nan 0.000 0.443 390 V N 0.275 120.229 119.914 0.066 0.000 2.343 390 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 390 V C 2.416 178.497 176.094 -0.022 0.000 1.051 390 V CA 1.978 64.312 62.300 0.057 0.000 1.036 390 V CB -0.623 31.278 31.823 0.130 0.000 0.654 390 V HN 0.580 nan 8.190 nan 0.000 0.451 391 I N -0.333 120.141 120.570 -0.161 0.000 2.163 391 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 391 I C 2.290 178.376 176.117 -0.051 0.000 1.085 391 I CA 1.903 63.100 61.300 -0.172 0.000 1.347 391 I CB -0.341 37.470 38.000 -0.315 0.000 1.044 391 I HN 0.251 nan 8.210 nan 0.000 0.408 392 I N 0.334 120.890 120.570 -0.023 0.000 2.179 392 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 392 I C 1.180 177.348 176.117 0.085 0.000 1.088 392 I CA 0.986 62.300 61.300 0.023 0.000 1.357 392 I CB -0.236 37.748 38.000 -0.026 0.000 1.051 392 I HN 0.155 nan 8.210 nan 0.000 0.409 393 L N 1.690 122.966 121.223 0.089 0.000 2.533 393 L HA 0.108 4.448 4.340 -0.001 0.000 0.239 393 L C 1.463 178.378 176.870 0.075 0.000 1.376 393 L CA 0.467 55.376 54.840 0.116 0.000 1.240 393 L CB -0.722 41.410 42.059 0.121 0.000 1.487 393 L HN 0.174 nan 8.230 nan 0.000 0.419 394 S N 0.868 116.604 115.700 0.060 0.000 2.331 394 S HA 0.130 4.600 4.470 -0.001 0.000 0.208 394 S C 1.677 176.291 174.600 0.024 0.000 1.032 394 S CA 1.307 59.527 58.200 0.033 0.000 0.991 394 S CB 0.180 63.388 63.200 0.014 0.000 0.980 394 S HN 0.760 nan 8.310 nan 0.000 0.433 395 G N 0.444 109.250 108.800 0.010 0.000 2.339 395 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.209 395 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.209 395 G C 0.161 175.046 174.900 -0.024 0.000 1.015 395 G CA 0.345 45.445 45.100 0.000 0.000 0.635 395 G HN 0.443 nan 8.290 nan 0.000 0.499 396 D N 1.379 121.756 120.400 -0.037 0.000 2.358 396 D HA 0.261 4.900 4.640 -0.001 0.000 0.224 396 D C 1.060 177.286 176.300 -0.124 0.000 1.123 396 D CA -0.129 53.835 54.000 -0.061 0.000 0.833 396 D CB 0.179 40.953 40.800 -0.044 0.000 0.946 396 D HN 0.238 nan 8.370 nan 0.000 0.505 397 R N 1.138 121.546 120.500 -0.153 0.000 2.490 397 R HA 0.288 4.628 4.340 -0.001 0.000 0.280 397 R C -2.350 173.744 176.300 -0.342 0.000 1.077 397 R CA -2.038 53.860 56.100 -0.337 0.000 1.065 397 R CB -0.591 29.555 30.300 -0.257 0.000 1.003 397 R HN -0.029 nan 8.270 nan 0.000 0.470 398 P HA 0.043 nan 4.420 nan 0.000 0.264 398 P C 0.646 177.891 177.300 -0.092 0.000 1.193 398 P CA 0.748 63.691 63.100 -0.262 0.000 0.763 398 P CB 0.480 32.037 31.700 -0.238 0.000 0.810 399 G N 2.094 110.877 108.800 -0.029 0.000 2.176 399 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 399 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 399 G C 0.068 174.975 174.900 0.012 0.000 0.979 399 G CA -0.439 44.672 45.100 0.017 0.000 0.641 399 G HN 0.468 nan 8.290 nan 0.000 0.530 400 L N 0.644 121.861 121.223 -0.009 0.000 2.490 400 L HA 0.217 4.557 4.340 -0.001 0.000 0.274 400 L C 2.115 178.981 176.870 -0.006 0.000 1.201 400 L CA -0.264 54.573 54.840 -0.004 0.000 0.869 400 L CB 0.521 42.571 42.059 -0.015 0.000 1.123 400 L HN 0.136 nan 8.230 nan 0.000 0.484 401 L N 2.277 123.496 121.223 -0.006 0.000 2.084 401 L HA 0.029 4.369 4.340 -0.001 0.000 0.202 401 L C 0.438 177.301 176.870 -0.012 0.000 1.074 401 L CA 0.786 55.621 54.840 -0.009 0.000 0.757 401 L CB -0.103 41.950 42.059 -0.011 0.000 0.918 401 L HN 0.676 nan 8.230 nan 0.000 0.444 402 N N 0.019 118.709 118.700 -0.016 0.000 2.800 402 N HA 0.157 4.897 4.740 -0.001 0.000 0.240 402 N C 0.689 176.191 175.510 -0.013 0.000 1.096 402 N CA -0.072 52.968 53.050 -0.016 0.000 0.877 402 N CB 1.990 40.464 38.487 -0.021 0.000 1.138 402 N HN -0.142 nan 8.380 nan 0.000 0.509 403 V N 1.178 121.087 119.914 -0.009 0.000 2.515 403 V HA -0.182 3.938 4.120 -0.001 0.000 0.250 403 V C 2.489 178.582 176.094 -0.000 0.000 1.058 403 V CA 1.342 63.639 62.300 -0.005 0.000 1.064 403 V CB -0.186 31.633 31.823 -0.007 0.000 0.675 403 V HN 0.515 nan 8.190 nan 0.000 0.461 404 K N 0.694 121.094 120.400 -0.001 0.000 1.978 404 K HA -0.154 4.165 4.320 -0.001 0.000 0.214 404 K C 0.141 176.744 176.600 0.004 0.000 1.049 404 K CA 2.332 58.621 56.287 0.002 0.000 0.939 404 K CB -1.587 30.913 32.500 0.000 0.000 0.721 404 K HN 0.397 nan 8.250 nan 0.000 0.441 405 P HA -0.153 nan 4.420 nan 0.000 0.217 405 P C 1.717 179.021 177.300 0.006 0.000 1.148 405 P CA 1.373 64.471 63.100 -0.002 0.000 0.828 405 P CB -0.134 31.557 31.700 -0.015 0.000 0.783 406 I N 0.251 120.825 120.570 0.008 0.000 2.286 406 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 406 I C 2.479 178.618 176.117 0.036 0.000 1.104 406 I CA 1.345 62.660 61.300 0.025 0.000 1.397 406 I CB -0.643 37.370 38.000 0.022 0.000 1.072 406 I HN -0.041 nan 8.210 nan 0.000 0.417 407 E N 0.693 120.910 120.200 0.028 0.000 2.204 407 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 407 E C 1.472 178.095 176.600 0.038 0.000 0.989 407 E CA 0.931 57.351 56.400 0.034 0.000 0.824 407 E CB -0.075 29.641 29.700 0.026 0.000 0.756 407 E HN 0.458 nan 8.360 nan 0.000 0.477 408 D N 0.846 121.264 120.400 0.030 0.000 2.144 408 D HA -0.113 4.527 4.640 -0.001 0.000 0.200 408 D C 1.926 178.249 176.300 0.038 0.000 0.978 408 D CA 0.699 54.717 54.000 0.030 0.000 0.833 408 D CB 0.008 40.819 40.800 0.020 0.000 0.961 408 D HN 0.122 nan 8.370 nan 0.000 0.470 409 I N 0.753 121.348 120.570 0.043 0.000 2.252 409 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 409 I C 2.419 178.576 176.117 0.067 0.000 1.102 409 I CA 0.956 62.289 61.300 0.054 0.000 1.385 409 I CB -0.908 37.132 38.000 0.066 0.000 1.064 409 I HN 0.109 nan 8.210 nan 0.000 0.414 410 Q N 0.752 120.594 119.800 0.071 0.000 2.084 410 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 410 Q C 1.728 177.782 176.000 0.091 0.000 0.978 410 Q CA 1.883 57.736 55.803 0.083 0.000 0.844 410 Q CB 0.100 28.884 28.738 0.077 0.000 0.898 410 Q HN 0.403 nan 8.270 nan 0.000 0.426 411 D N 0.093 120.539 120.400 0.076 0.000 2.123 411 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 411 D C 1.538 177.884 176.300 0.076 0.000 0.992 411 D CA 1.224 55.272 54.000 0.079 0.000 0.833 411 D CB -0.389 40.447 40.800 0.059 0.000 0.954 411 D HN 0.252 nan 8.370 nan 0.000 0.455 412 N N -0.033 118.705 118.700 0.063 0.000 2.142 412 N HA -0.059 4.681 4.740 -0.001 0.000 0.186 412 N C 1.734 177.286 175.510 0.069 0.000 1.023 412 N CA 0.686 53.769 53.050 0.054 0.000 0.852 412 N CB -0.197 38.316 38.487 0.044 0.000 0.998 412 N HN 0.144 nan 8.380 nan 0.000 0.424 413 L N -0.094 121.182 121.223 0.089 0.000 2.093 413 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 413 L C 2.200 179.153 176.870 0.138 0.000 1.085 413 L CA 0.631 55.538 54.840 0.113 0.000 0.755 413 L CB -0.380 41.753 42.059 0.124 0.000 0.904 413 L HN 0.223 nan 8.230 nan 0.000 0.435 414 L N -0.784 120.534 121.223 0.158 0.000 2.046 414 L HA -0.252 4.088 4.340 -0.001 0.000 0.208 414 L C 2.707 179.641 176.870 0.107 0.000 1.077 414 L CA 1.318 56.300 54.840 0.236 0.000 0.747 414 L CB -0.415 41.807 42.059 0.272 0.000 0.896 414 L HN 0.326 nan 8.230 nan 0.000 0.432 415 Q N -0.613 119.217 119.800 0.050 0.000 2.084 415 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 415 Q C 2.382 178.350 176.000 -0.053 0.000 0.978 415 Q CA 1.737 57.523 55.803 -0.028 0.000 0.844 415 Q CB -0.177 28.561 28.738 0.000 0.000 0.898 415 Q HN 0.579 nan 8.270 nan 0.000 0.426 416 A N 0.562 123.386 122.820 0.007 0.000 1.877 416 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 416 A C 1.979 179.564 177.584 0.002 0.000 1.186 416 A CA 1.251 53.297 52.037 0.016 0.000 0.620 416 A CB -0.708 18.328 19.000 0.060 0.000 0.822 416 A HN 0.396 nan 8.150 nan 0.000 0.443 417 L N 0.166 121.414 121.223 0.043 0.000 2.046 417 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 417 L C 2.260 179.063 176.870 -0.112 0.000 1.077 417 L CA 2.706 57.589 54.840 0.071 0.000 0.747 417 L CB -0.680 41.541 42.059 0.272 0.000 0.896 417 L HN 0.624 nan 8.230 nan 0.000 0.432 418 E N -0.876 119.067 120.200 -0.429 0.000 2.051 418 E HA -0.274 4.075 4.350 -0.001 0.000 0.192 418 E C 2.192 178.583 176.600 -0.350 0.000 0.991 418 E CA 1.622 57.534 56.400 -0.813 0.000 0.799 418 E CB -0.268 28.806 29.700 -1.044 0.000 0.748 418 E HN 0.438 nan 8.360 nan 0.000 0.449 419 L N 1.299 122.395 121.223 -0.212 0.000 2.027 419 L HA -0.203 4.136 4.340 -0.001 0.000 0.206 419 L C 2.502 179.329 176.870 -0.070 0.000 1.074 419 L CA 2.141 56.912 54.840 -0.115 0.000 0.745 419 L CB -0.884 41.130 42.059 -0.074 0.000 0.898 419 L HN 0.174 nan 8.230 nan 0.000 0.433 420 Q N -0.160 119.609 119.800 -0.050 0.000 2.096 420 Q HA -0.234 4.105 4.340 -0.001 0.000 0.208 420 Q C 2.080 178.090 176.000 0.018 0.000 0.993 420 Q CA 2.585 58.379 55.803 -0.014 0.000 0.862 420 Q CB -0.697 28.042 28.738 0.002 0.000 0.915 420 Q HN 0.635 nan 8.270 nan 0.000 0.416 421 L N -0.076 121.156 121.223 0.015 0.000 2.056 421 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 421 L C 2.453 179.372 176.870 0.082 0.000 1.078 421 L CA 1.383 56.268 54.840 0.076 0.000 0.749 421 L CB -0.590 41.478 42.059 0.015 0.000 0.901 421 L HN 0.188 nan 8.230 nan 0.000 0.433 422 K N 0.962 121.362 120.400 0.001 0.000 2.057 422 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 422 K C 1.929 178.531 176.600 0.003 0.000 1.049 422 K CA 1.620 57.905 56.287 -0.003 0.000 0.931 422 K CB -0.395 32.080 32.500 -0.041 0.000 0.714 422 K HN 0.190 nan 8.250 nan 0.000 0.440 423 L N 0.117 121.333 121.223 -0.010 0.000 2.072 423 L HA -0.062 4.278 4.340 -0.001 0.000 0.205 423 L C 2.164 179.003 176.870 -0.051 0.000 1.079 423 L CA 1.273 56.097 54.840 -0.026 0.000 0.752 423 L CB -0.511 41.530 42.059 -0.030 0.000 0.906 423 L HN 0.223 nan 8.230 nan 0.000 0.436 424 N N -0.532 118.137 118.700 -0.052 0.000 2.354 424 N HA -0.113 4.627 4.740 -0.001 0.000 0.179 424 N C 0.233 175.482 175.510 -0.435 0.000 1.021 424 N CA 0.954 53.879 53.050 -0.208 0.000 0.887 424 N CB 0.122 38.504 38.487 -0.174 0.000 0.974 424 N HN 0.361 nan 8.380 nan 0.000 0.437 425 H N -1.603 117.435 119.070 -0.054 0.000 2.439 425 H HA 0.321 4.876 4.556 -0.001 0.000 0.230 425 H C -1.857 173.447 175.328 -0.040 0.000 1.420 425 H CA -1.554 54.464 56.048 -0.050 0.000 1.305 425 H CB 1.244 30.971 29.762 -0.058 0.000 1.667 425 H HN 0.147 nan 8.280 nan 0.000 0.515 426 P HA -0.243 nan 4.420 nan 0.000 0.216 426 P C 1.164 178.476 177.300 0.019 0.000 1.167 426 P CA 1.466 64.572 63.100 0.011 0.000 0.914 426 P CB 0.482 32.174 31.700 -0.013 0.000 0.793 427 E N -1.126 119.084 120.200 0.016 0.000 2.516 427 E HA 0.011 4.361 4.350 -0.001 0.000 0.199 427 E C 0.516 177.127 176.600 0.019 0.000 1.069 427 E CA 0.335 56.742 56.400 0.013 0.000 0.876 427 E CB -0.679 29.023 29.700 0.004 0.000 0.843 427 E HN 0.006 nan 8.360 nan 0.000 0.530 428 S N 1.120 116.843 115.700 0.038 0.000 2.473 428 S HA 0.148 4.618 4.470 -0.001 0.000 0.312 428 S C -0.245 174.357 174.600 0.004 0.000 1.087 428 S CA -0.672 57.538 58.200 0.016 0.000 1.077 428 S CB -0.310 62.897 63.200 0.012 0.000 1.065 428 S HN 0.170 nan 8.310 nan 0.000 0.510 429 S N 4.955 120.655 115.700 -0.001 0.000 2.515 429 S HA 0.151 4.620 4.470 -0.001 0.000 0.285 429 S C 0.377 174.979 174.600 0.002 0.000 1.265 429 S CA -0.398 57.804 58.200 0.004 0.000 1.079 429 S CB 0.432 63.632 63.200 0.001 0.000 0.877 429 S HN 0.771 nan 8.310 nan 0.000 0.493 430 Q N -0.214 119.599 119.800 0.023 0.000 2.494 430 Q HA -0.188 4.152 4.340 -0.001 0.000 0.272 430 Q C 0.567 176.579 176.000 0.020 0.000 1.145 430 Q CA 0.663 56.489 55.803 0.039 0.000 0.943 430 Q CB -1.950 26.801 28.738 0.021 0.000 1.338 430 Q HN 0.851 nan 8.270 nan 0.000 0.492 431 L N -0.456 120.769 121.223 0.004 0.000 2.042 431 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 431 L C 1.873 178.737 176.870 -0.010 0.000 1.076 431 L CA 2.384 57.188 54.840 -0.060 0.000 0.749 431 L CB -0.566 41.416 42.059 -0.129 0.000 0.893 431 L HN 0.391 nan 8.230 nan 0.000 0.432 432 F N 0.476 120.369 119.950 -0.095 0.000 2.065 432 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 432 F C 2.319 178.093 175.800 -0.043 0.000 1.112 432 F CA 1.801 59.762 58.000 -0.064 0.000 1.212 432 F CB -0.976 38.009 39.000 -0.025 0.000 0.975 432 F HN 0.170 nan 8.300 nan 0.000 0.476 433 A N -0.065 122.687 122.820 -0.114 0.000 1.898 433 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 433 A C 2.266 179.758 177.584 -0.153 0.000 1.181 433 A CA 1.718 53.634 52.037 -0.201 0.000 0.620 433 A CB -0.648 18.311 19.000 -0.068 0.000 0.819 433 A HN 0.473 nan 8.150 nan 0.000 0.442 434 K N -0.865 119.471 120.400 -0.106 0.000 2.097 434 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 434 K C 1.894 178.422 176.600 -0.120 0.000 1.049 434 K CA 1.291 57.521 56.287 -0.096 0.000 0.933 434 K CB -0.337 32.105 32.500 -0.097 0.000 0.717 434 K HN 0.387 nan 8.250 nan 0.000 0.442 435 L N 1.493 122.605 121.223 -0.185 0.000 2.046 435 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 435 L C 1.844 178.621 176.870 -0.155 0.000 1.077 435 L CA 1.514 56.198 54.840 -0.260 0.000 0.747 435 L CB -0.344 41.484 42.059 -0.385 0.000 0.896 435 L HN 0.122 nan 8.230 nan 0.000 0.432 436 L N -0.929 120.199 121.223 -0.158 0.000 2.083 436 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 436 L C 2.623 179.508 176.870 0.026 0.000 1.083 436 L CA 1.328 56.137 54.840 -0.052 0.000 0.752 436 L CB -0.642 41.277 42.059 -0.233 0.000 0.899 436 L HN 0.416 nan 8.230 nan 0.000 0.433 437 Q N -0.264 119.530 119.800 -0.009 0.000 2.170 437 Q HA -0.171 4.169 4.340 -0.001 0.000 0.203 437 Q C 2.013 178.072 176.000 0.099 0.000 0.976 437 Q CA 0.823 56.644 55.803 0.030 0.000 0.858 437 Q CB -0.084 28.658 28.738 0.007 0.000 0.907 437 Q HN 0.315 nan 8.270 nan 0.000 0.433 438 K N 0.710 121.196 120.400 0.144 0.000 2.280 438 K HA -0.068 4.251 4.320 -0.001 0.000 0.202 438 K C 1.764 178.548 176.600 0.308 0.000 1.047 438 K CA 0.983 57.440 56.287 0.282 0.000 0.942 438 K CB -0.178 32.568 32.500 0.409 0.000 0.739 438 K HN 0.342 nan 8.250 nan 0.000 0.457 439 M N 0.386 120.149 119.600 0.272 0.000 2.358 439 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 439 M C 2.129 178.498 176.300 0.116 0.000 1.064 439 M CA 1.855 57.289 55.300 0.223 0.000 1.093 439 M CB -0.500 32.219 32.600 0.199 0.000 1.401 439 M HN 0.223 nan 8.290 nan 0.000 0.440 440 T N -2.315 112.300 114.554 0.102 0.000 2.896 440 T HA -0.099 4.250 4.350 -0.001 0.000 0.263 440 T C 1.103 175.832 174.700 0.048 0.000 1.050 440 T CA 1.637 63.774 62.100 0.062 0.000 1.140 440 T CB -0.353 68.547 68.868 0.053 0.000 0.877 440 T HN 0.287 nan 8.240 nan 0.000 0.457 441 D N 1.451 121.905 120.400 0.091 0.000 2.123 441 D HA -0.007 4.632 4.640 -0.001 0.000 0.196 441 D C 2.068 178.288 176.300 -0.132 0.000 0.992 441 D CA 1.020 55.060 54.000 0.067 0.000 0.833 441 D CB -0.377 40.605 40.800 0.302 0.000 0.954 441 D HN 0.357 nan 8.370 nan 0.000 0.455 442 L N 0.283 121.403 121.223 -0.171 0.000 2.017 442 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 442 L C 2.556 179.365 176.870 -0.101 0.000 1.073 442 L CA 0.984 55.669 54.840 -0.259 0.000 0.745 442 L CB -0.338 41.638 42.059 -0.138 0.000 0.894 442 L HN 0.016 nan 8.230 nan 0.000 0.432 443 R N 0.065 120.548 120.500 -0.028 0.000 2.083 443 R HA -0.229 4.110 4.340 -0.001 0.000 0.237 443 R C 2.203 178.499 176.300 -0.008 0.000 1.137 443 R CA 1.764 57.870 56.100 0.011 0.000 0.951 443 R CB -0.755 29.558 30.300 0.023 0.000 0.851 443 R HN 0.360 nan 8.270 nan 0.000 0.434 444 Q N 1.029 120.809 119.800 -0.034 0.000 2.077 444 Q HA -0.134 4.205 4.340 -0.001 0.000 0.206 444 Q C 1.919 177.868 176.000 -0.084 0.000 0.989 444 Q CA 1.605 57.381 55.803 -0.044 0.000 0.853 444 Q CB -0.278 28.438 28.738 -0.037 0.000 0.907 444 Q HN 0.237 nan 8.270 nan 0.000 0.418 445 I N -0.183 120.290 120.570 -0.162 0.000 2.208 445 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 445 I C 2.299 178.319 176.117 -0.162 0.000 1.097 445 I CA 0.914 62.044 61.300 -0.283 0.000 1.363 445 I CB -1.426 36.217 38.000 -0.595 0.000 1.051 445 I HN 0.134 nan 8.210 nan 0.000 0.413 446 V N 0.884 120.799 119.914 0.001 0.000 2.261 446 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 446 V C 2.606 178.768 176.094 0.114 0.000 1.047 446 V CA 2.444 64.842 62.300 0.164 0.000 1.015 446 V CB -1.086 30.848 31.823 0.184 0.000 0.642 446 V HN 0.431 nan 8.190 nan 0.000 0.446 447 T N -0.453 114.133 114.554 0.054 0.000 2.580 447 T HA -0.301 4.048 4.350 -0.001 0.000 0.265 447 T C 1.872 176.557 174.700 -0.024 0.000 1.063 447 T CA 2.041 64.154 62.100 0.023 0.000 1.170 447 T CB -0.372 68.501 68.868 0.008 0.000 0.863 447 T HN 0.650 nan 8.240 nan 0.000 0.418 448 E N -0.011 120.159 120.200 -0.050 0.000 2.086 448 E HA -0.329 4.021 4.350 -0.001 0.000 0.200 448 E C 2.089 178.602 176.600 -0.146 0.000 1.012 448 E CA 1.865 58.203 56.400 -0.103 0.000 0.812 448 E CB -0.202 29.431 29.700 -0.111 0.000 0.743 448 E HN 0.672 nan 8.360 nan 0.000 0.453 449 H N -0.415 118.544 119.070 -0.185 0.000 2.353 449 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 449 H C 1.975 177.185 175.328 -0.198 0.000 1.090 449 H CA 1.871 57.807 56.048 -0.187 0.000 1.327 449 H CB -0.161 29.577 29.762 -0.040 0.000 1.383 449 H HN 0.053 nan 8.280 nan 0.000 0.508 450 V N 0.805 120.628 119.914 -0.151 0.000 2.255 450 V HA -0.327 3.793 4.120 -0.001 0.000 0.247 450 V C 2.320 178.253 176.094 -0.268 0.000 1.051 450 V CA 2.360 64.493 62.300 -0.278 0.000 1.018 450 V CB -0.579 31.166 31.823 -0.129 0.000 0.641 450 V HN 0.580 nan 8.190 nan 0.000 0.445 451 Q N -0.590 119.088 119.800 -0.203 0.000 2.135 451 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 451 Q C 2.264 178.120 176.000 -0.240 0.000 0.981 451 Q CA 1.567 57.260 55.803 -0.185 0.000 0.856 451 Q CB -0.286 28.361 28.738 -0.151 0.000 0.902 451 Q HN 0.550 nan 8.270 nan 0.000 0.425 452 L N -0.095 120.908 121.223 -0.367 0.000 2.141 452 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 452 L C 2.139 178.891 176.870 -0.196 0.000 1.094 452 L CA 0.337 54.879 54.840 -0.496 0.000 0.763 452 L CB -0.227 41.127 42.059 -1.176 0.000 0.908 452 L HN 0.242 nan 8.230 nan 0.000 0.437 453 L N -0.628 120.462 121.223 -0.221 0.000 2.141 453 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 453 L C 2.621 179.425 176.870 -0.110 0.000 1.094 453 L CA 1.584 56.358 54.840 -0.110 0.000 0.763 453 L CB -0.689 41.174 42.059 -0.328 0.000 0.908 453 L HN 0.239 nan 8.230 nan 0.000 0.437 454 Q N -1.006 118.708 119.800 -0.143 0.000 2.167 454 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 454 Q C 2.324 178.267 176.000 -0.096 0.000 0.970 454 Q CA 1.250 56.989 55.803 -0.108 0.000 0.855 454 Q CB -0.308 28.368 28.738 -0.103 0.000 0.911 454 Q HN 0.374 nan 8.270 nan 0.000 0.438 455 V N 1.084 120.934 119.914 -0.107 0.000 2.358 455 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 455 V C 2.299 178.321 176.094 -0.120 0.000 1.047 455 V CA 1.080 63.316 62.300 -0.106 0.000 1.035 455 V CB -0.445 31.307 31.823 -0.118 0.000 0.658 455 V HN 0.252 nan 8.190 nan 0.000 0.452 456 I N 0.294 120.786 120.570 -0.130 0.000 2.179 456 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 456 I C 2.469 178.480 176.117 -0.177 0.000 1.088 456 I CA 1.733 62.894 61.300 -0.230 0.000 1.357 456 I CB -1.180 36.638 38.000 -0.304 0.000 1.051 456 I HN 0.383 nan 8.210 nan 0.000 0.409 457 K N 1.321 121.654 120.400 -0.113 0.000 2.113 457 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 457 K C 2.010 178.568 176.600 -0.069 0.000 1.047 457 K CA 1.726 57.969 56.287 -0.074 0.000 0.928 457 K CB 0.077 32.549 32.500 -0.047 0.000 0.716 457 K HN 0.298 nan 8.250 nan 0.000 0.446 458 K N -0.950 119.406 120.400 -0.073 0.000 2.211 458 K HA -0.040 4.279 4.320 -0.001 0.000 0.201 458 K C 2.095 178.658 176.600 -0.063 0.000 1.052 458 K CA 1.246 57.497 56.287 -0.059 0.000 0.973 458 K CB 0.061 32.529 32.500 -0.055 0.000 0.766 458 K HN 0.105 nan 8.250 nan 0.000 0.466 459 T N 0.817 115.320 114.554 -0.085 0.000 2.985 459 T HA -0.037 4.313 4.350 -0.001 0.000 0.266 459 T C 0.176 174.838 174.700 -0.065 0.000 1.076 459 T CA 0.804 62.859 62.100 -0.076 0.000 1.135 459 T CB 0.194 69.001 68.868 -0.101 0.000 0.890 459 T HN 0.010 nan 8.240 nan 0.000 0.480 460 E N 1.977 122.124 120.200 -0.087 0.000 2.795 460 E HA 0.193 4.542 4.350 -0.001 0.000 0.226 460 E C 0.947 177.510 176.600 -0.062 0.000 1.088 460 E CA -0.108 56.251 56.400 -0.068 0.000 0.812 460 E CB 0.771 30.418 29.700 -0.088 0.000 1.328 460 E HN 0.498 nan 8.360 nan 0.000 0.410 461 T N -1.787 112.744 114.554 -0.039 0.000 2.977 461 T HA -0.179 4.171 4.350 -0.001 0.000 0.271 461 T C 0.971 175.660 174.700 -0.018 0.000 1.105 461 T CA 1.221 63.305 62.100 -0.027 0.000 1.116 461 T CB -0.073 68.784 68.868 -0.019 0.000 0.878 461 T HN 0.240 nan 8.240 nan 0.000 0.509 462 D N -0.412 119.976 120.400 -0.020 0.000 2.339 462 D HA 0.057 4.697 4.640 -0.001 0.000 0.217 462 D C 0.482 176.777 176.300 -0.009 0.000 1.050 462 D CA -0.208 53.787 54.000 -0.009 0.000 0.856 462 D CB -0.148 40.648 40.800 -0.007 0.000 0.922 462 D HN 0.309 nan 8.370 nan 0.000 0.518 463 M N 1.851 121.431 119.600 -0.033 0.000 2.108 463 M HA 0.170 4.650 4.480 -0.001 0.000 0.354 463 M C 0.566 176.879 176.300 0.022 0.000 1.229 463 M CA -0.256 55.014 55.300 -0.049 0.000 1.081 463 M CB 1.763 34.244 32.600 -0.199 0.000 1.606 463 M HN -0.033 nan 8.290 nan 0.000 0.467 464 S N 4.449 120.209 115.700 0.101 0.000 2.393 464 S HA 0.723 5.192 4.470 -0.001 0.000 0.255 464 S C -0.252 174.470 174.600 0.202 0.000 1.210 464 S CA -0.762 57.515 58.200 0.129 0.000 1.013 464 S CB 0.951 64.225 63.200 0.124 0.000 1.055 464 S HN 0.752 nan 8.310 nan 0.000 0.483 465 L N 1.022 122.352 121.223 0.177 0.000 4.490 465 L HA 0.173 4.512 4.340 -0.001 0.000 0.260 465 L C -1.116 175.859 176.870 0.174 0.000 1.063 465 L CA -0.193 54.760 54.840 0.189 0.000 1.242 465 L CB 0.229 42.405 42.059 0.195 0.000 1.990 465 L HN 1.047 nan 8.230 nan 0.000 0.614 466 H N 6.730 125.853 119.070 0.088 0.000 3.140 466 H HA 0.041 4.596 4.556 -0.001 0.000 0.316 466 H C -1.730 173.657 175.328 0.099 0.000 0.986 466 H CA 0.280 56.396 56.048 0.114 0.000 1.397 466 H CB 1.144 30.983 29.762 0.127 0.000 1.377 466 H HN 0.421 nan 8.280 nan 0.000 0.585 467 P HA -0.212 nan 4.420 nan 0.000 0.216 467 P C 2.134 179.580 177.300 0.243 0.000 1.157 467 P CA 0.992 64.191 63.100 0.164 0.000 0.880 467 P CB 0.193 31.923 31.700 0.050 0.000 0.791 468 L N -1.315 120.154 121.223 0.411 0.000 1.971 468 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 468 L C 2.111 179.028 176.870 0.079 0.000 1.072 468 L CA 1.879 56.817 54.840 0.164 0.000 0.758 468 L CB -0.867 41.197 42.059 0.009 0.000 0.889 468 L HN -0.030 nan 8.230 nan 0.000 0.433 469 L N -0.401 120.886 121.223 0.108 0.000 2.083 469 L HA -0.259 4.080 4.340 -0.001 0.000 0.209 469 L C 2.547 179.517 176.870 0.166 0.000 1.083 469 L CA 1.599 56.501 54.840 0.103 0.000 0.752 469 L CB -1.027 41.155 42.059 0.205 0.000 0.899 469 L HN 0.380 nan 8.230 nan 0.000 0.433 470 Q N -0.978 118.944 119.800 0.204 0.000 2.170 470 Q HA -0.249 4.091 4.340 -0.001 0.000 0.203 470 Q C 2.068 178.144 176.000 0.127 0.000 0.976 470 Q CA 1.474 57.396 55.803 0.199 0.000 0.858 470 Q CB 0.174 29.003 28.738 0.152 0.000 0.907 470 Q HN 0.385 nan 8.270 nan 0.000 0.433 471 E N 0.071 120.314 120.200 0.072 0.000 2.112 471 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 471 E C 1.645 178.224 176.600 -0.035 0.000 0.979 471 E CA 0.744 57.160 56.400 0.026 0.000 0.814 471 E CB -0.041 29.671 29.700 0.020 0.000 0.762 471 E HN 0.293 nan 8.360 nan 0.000 0.460 472 I N 0.400 120.910 120.570 -0.101 0.000 2.163 472 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 472 I C 1.754 177.703 176.117 -0.279 0.000 1.085 472 I CA 1.467 62.622 61.300 -0.242 0.000 1.347 472 I CB -1.235 36.557 38.000 -0.347 0.000 1.044 472 I HN 0.204 nan 8.210 nan 0.000 0.408 473 Y N 0.931 121.213 120.300 -0.029 0.000 2.439 473 Y HA -0.010 4.539 4.550 -0.001 0.000 0.292 473 Y C 1.494 177.369 175.900 -0.041 0.000 1.130 473 Y CA 0.027 58.098 58.100 -0.050 0.000 1.254 473 Y CB -0.527 37.920 38.460 -0.022 0.000 1.000 473 Y HN 0.106 nan 8.280 nan 0.000 0.554 474 K N 1.736 122.195 120.400 0.099 0.000 2.453 474 K HA -0.111 4.209 4.320 -0.001 0.000 0.280 474 K C -0.229 176.392 176.600 0.036 0.000 1.045 474 K CA 0.544 56.869 56.287 0.063 0.000 1.059 474 K CB 0.013 32.539 32.500 0.044 0.000 0.901 474 K HN 0.257 nan 8.250 nan 0.000 0.475 475 D N 1.494 121.925 120.400 0.051 0.000 3.039 475 D HA -0.265 4.375 4.640 -0.001 0.000 0.222 475 D C 0.388 176.734 176.300 0.076 0.000 1.179 475 D CA 0.847 54.881 54.000 0.058 0.000 0.880 475 D CB -1.169 39.663 40.800 0.054 0.000 1.115 475 D HN 0.543 nan 8.370 nan 0.000 0.416 476 L N 0.000 121.256 121.223 0.056 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.869 54.840 0.048 0.000 0.813 476 L CB 0.000 42.081 42.059 0.037 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502