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 3gvp_1_A DATA FIRST_RESID -2 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXKQQ KNSKGSSDFC VKNIKQAEFG DATA SEQUENCE RREIEIAEQE MPALMALRKR AQGEKPLAGA KIVGCTHITA QTAVLMETLG DATA SEQUENCE ALGAQCRWAA CNIYSTLNEV AAALAESGFP VFAWKGESED DFWWCIDRCV DATA SEQUENCE NVEGWQPNMI LDDGGDLTHW IYKKYPNMFK KIKGIVEESV TGVHRLYQLX DATA SEQUENCE XAGKLCVPAM NVNDSVTKQK FDNLYCCRES ILDGLKRTTD MMFGGKQVVV DATA SEQUENCE CGYGEVGKGC CAALKAMGSI VYVTEIDPIC ALQACMDGFR LVKLNEVIRQ DATA SEQUENCE VDIVITCTGN KNVVTREHLD RMKNSCIVCN MGHSNTEIDV ASLRTPELTW DATA SEQUENCE ERVRSQVDHV IWPDGKRIVL LAEGRLLNLS CSTVPTFVLS ITATTQALAL DATA SEQUENCE IELYNAPEGR YKQDVYLLPK KMDEYVASLH LPTFDAHLTE LTDEQAKYLG DATA SEQUENCE LNKNGPFKPN 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.523 174.600 -0.128 0.000 1.055 -2 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 -2 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 176 Q N 2.399 122.144 119.800 -0.092 0.000 3.135 176 Q HA 0.239 4.579 4.340 0.000 0.000 0.344 176 Q C -0.803 175.160 176.000 -0.063 0.000 1.321 176 Q CA 0.340 56.099 55.803 -0.073 0.000 1.050 176 Q CB 0.610 29.317 28.738 -0.052 0.000 1.498 176 Q HN 0.306 nan 8.270 nan 0.000 0.503 177 Q N 0.369 120.111 119.800 -0.097 0.000 2.423 177 Q HA 0.560 4.900 4.340 0.000 0.000 0.278 177 Q C -0.852 175.143 176.000 -0.008 0.000 1.097 177 Q CA -0.665 55.135 55.803 -0.005 0.000 0.809 177 Q CB 2.636 31.442 28.738 0.113 0.000 1.391 177 Q HN 0.068 nan 8.270 nan 0.000 0.428 178 K N 1.251 121.738 120.400 0.146 0.000 2.375 178 K HA 0.340 4.660 4.320 0.000 0.000 0.249 178 K C -0.720 176.060 176.600 0.299 0.000 0.942 178 K CA -0.893 55.520 56.287 0.211 0.000 0.806 178 K CB 1.377 33.932 32.500 0.092 0.000 1.227 178 K HN 0.627 nan 8.250 nan 0.000 0.430 179 N N -0.594 118.294 118.700 0.313 0.000 2.364 179 N HA -0.033 4.707 4.740 0.000 0.000 0.264 179 N C 0.637 176.183 175.510 0.060 0.000 1.263 179 N CA -0.341 52.766 53.050 0.095 0.000 0.959 179 N CB 0.487 38.953 38.487 -0.035 0.000 1.204 179 N HN 0.490 nan 8.380 nan 0.000 0.550 180 S N -1.693 114.016 115.700 0.015 0.000 2.584 180 S HA -0.078 4.392 4.470 0.000 0.000 0.240 180 S C 0.663 175.270 174.600 0.012 0.000 0.975 180 S CA 0.675 58.881 58.200 0.011 0.000 0.949 180 S CB -0.497 62.700 63.200 -0.005 0.000 0.761 180 S HN 0.645 nan 8.310 nan 0.000 0.536 181 K N -0.014 120.397 120.400 0.019 0.000 2.387 181 K HA 0.385 4.705 4.320 0.000 0.000 0.203 181 K C 1.167 177.783 176.600 0.027 0.000 1.030 181 K CA 0.326 56.621 56.287 0.014 0.000 1.099 181 K CB 0.484 32.985 32.500 0.001 0.000 0.863 181 K HN 0.394 nan 8.250 nan 0.000 0.529 182 G N 1.111 109.938 108.800 0.044 0.000 2.179 182 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 182 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 182 G C 0.175 175.109 174.900 0.057 0.000 0.977 182 G CA 0.492 45.618 45.100 0.045 0.000 0.641 182 G HN 0.326 nan 8.290 nan 0.000 0.533 183 S N 0.220 115.973 115.700 0.088 0.000 2.564 183 S HA 0.557 5.027 4.470 0.000 0.000 0.278 183 S C 1.331 176.009 174.600 0.132 0.000 1.333 183 S CA 0.874 59.137 58.200 0.104 0.000 1.048 183 S CB 0.968 64.243 63.200 0.124 0.000 0.900 183 S HN 1.500 nan 8.310 nan 0.000 0.505 184 S N 2.205 117.886 115.700 -0.033 0.000 2.754 184 S HA 0.195 4.665 4.470 0.000 0.000 0.247 184 S C -0.269 174.084 174.600 -0.412 0.000 1.031 184 S CA -0.547 57.442 58.200 -0.351 0.000 1.014 184 S CB 0.107 63.160 63.200 -0.245 0.000 0.918 184 S HN 0.662 nan 8.310 nan 0.000 0.519 185 D N 2.237 122.582 120.400 -0.092 0.000 2.608 185 D HA 0.418 5.059 4.640 0.000 0.000 0.224 185 D C -0.436 175.878 176.300 0.022 0.000 1.123 185 D CA -0.149 53.869 54.000 0.031 0.000 1.030 185 D CB -0.961 39.885 40.800 0.076 0.000 1.093 185 D HN 0.522 nan 8.370 nan 0.000 0.497 186 F N -0.635 119.136 119.950 -0.298 0.000 2.878 186 F HA 0.339 4.866 4.527 -0.000 0.000 0.322 186 F C -1.796 173.729 175.800 -0.459 0.000 1.154 186 F CA -1.645 55.830 58.000 -0.875 0.000 0.896 186 F CB 0.564 39.294 39.000 -0.450 0.000 1.313 186 F HN -0.008 nan 8.300 nan 0.000 0.451 187 C N 2.851 122.031 119.300 -0.202 0.000 2.505 187 C HA 0.893 5.353 4.460 0.000 0.000 0.342 187 C C -1.492 173.725 174.990 0.378 0.000 1.121 187 C CA -0.375 58.788 59.018 0.243 0.000 1.306 187 C CB 0.467 28.585 27.740 0.630 0.000 1.897 187 C HN 0.876 nan 8.230 nan 0.000 0.446 188 V N 6.010 126.111 119.914 0.312 0.000 2.925 188 V HA 0.448 4.568 4.120 0.000 0.000 0.311 188 V C 0.735 176.887 176.094 0.096 0.000 1.104 188 V CA -0.518 61.939 62.300 0.261 0.000 0.954 188 V CB 2.279 34.238 31.823 0.227 0.000 1.022 188 V HN 0.870 nan 8.190 nan 0.000 0.427 189 K N 3.068 123.522 120.400 0.092 0.000 2.032 189 K HA -0.073 4.247 4.320 0.000 0.000 0.209 189 K C 0.634 177.233 176.600 -0.002 0.000 1.048 189 K CA 2.004 58.279 56.287 -0.019 0.000 0.927 189 K CB -0.024 32.523 32.500 0.078 0.000 0.712 189 K HN 0.642 nan 8.250 nan 0.000 0.441 190 N N -0.579 118.150 118.700 0.049 0.000 2.875 190 N HA 0.054 4.794 4.740 0.000 0.000 0.253 190 N C -0.322 175.218 175.510 0.051 0.000 1.296 190 N CA -0.216 52.861 53.050 0.045 0.000 0.816 190 N CB 0.281 38.790 38.487 0.037 0.000 1.504 190 N HN 0.032 nan 8.380 nan 0.000 0.582 191 I N 3.020 123.627 120.570 0.062 0.000 2.423 191 I HA -0.125 4.045 4.170 0.000 0.000 0.254 191 I C 1.628 177.752 176.117 0.011 0.000 1.151 191 I CA 1.580 62.895 61.300 0.024 0.000 1.421 191 I CB 0.210 38.250 38.000 0.068 0.000 1.079 191 I HN 0.498 nan 8.210 nan 0.000 0.431 192 K N -0.238 120.178 120.400 0.027 0.000 2.439 192 K HA -0.107 4.213 4.320 0.000 0.000 0.197 192 K C 1.694 178.319 176.600 0.041 0.000 1.041 192 K CA 0.633 56.935 56.287 0.026 0.000 0.970 192 K CB -0.095 32.418 32.500 0.022 0.000 0.773 192 K HN 0.528 nan 8.250 nan 0.000 0.479 193 Q N 0.022 119.856 119.800 0.057 0.000 2.488 193 Q HA 0.001 4.341 4.340 0.000 0.000 0.211 193 Q C 1.917 177.973 176.000 0.094 0.000 0.967 193 Q CA 0.434 56.303 55.803 0.111 0.000 0.926 193 Q CB 0.039 28.858 28.738 0.135 0.000 0.992 193 Q HN 0.304 nan 8.270 nan 0.000 0.506 194 A N 1.736 124.572 122.820 0.027 0.000 1.903 194 A HA -0.290 4.030 4.320 0.000 0.000 0.219 194 A C 2.049 179.634 177.584 0.002 0.000 1.191 194 A CA 1.727 53.755 52.037 -0.016 0.000 0.638 194 A CB -0.447 18.524 19.000 -0.048 0.000 0.823 194 A HN 0.381 nan 8.150 nan 0.000 0.451 195 E N -1.294 118.930 120.200 0.040 0.000 2.106 195 E HA -0.184 4.166 4.350 0.000 0.000 0.192 195 E C 1.829 178.489 176.600 0.101 0.000 0.984 195 E CA 1.349 57.779 56.400 0.050 0.000 0.806 195 E CB -0.271 29.460 29.700 0.052 0.000 0.750 195 E HN 0.578 nan 8.360 nan 0.000 0.458 196 F N 1.178 121.114 119.950 -0.023 0.000 2.134 196 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 196 F C 2.089 177.873 175.800 -0.025 0.000 1.097 196 F CA 1.900 59.888 58.000 -0.020 0.000 1.264 196 F CB -0.895 38.097 39.000 -0.014 0.000 1.001 196 F HN 0.013 nan 8.300 nan 0.000 0.479 197 G N 0.146 108.814 108.800 -0.221 0.000 2.440 197 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 197 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 197 G C 1.758 176.515 174.900 -0.238 0.000 1.154 197 G CA 0.999 45.907 45.100 -0.321 0.000 0.767 197 G HN 0.340 nan 8.290 nan 0.000 0.552 198 R N 0.905 121.324 120.500 -0.134 0.000 2.091 198 R HA 0.026 4.366 4.340 0.000 0.000 0.238 198 R C 2.599 178.839 176.300 -0.100 0.000 1.136 198 R CA 1.354 57.394 56.100 -0.100 0.000 0.959 198 R CB -0.624 29.642 30.300 -0.056 0.000 0.856 198 R HN 0.322 nan 8.270 nan 0.000 0.437 199 R N 0.356 120.805 120.500 -0.085 0.000 2.127 199 R HA -0.097 4.243 4.340 0.000 0.000 0.238 199 R C 1.914 178.141 176.300 -0.122 0.000 1.134 199 R CA 1.443 57.502 56.100 -0.067 0.000 0.975 199 R CB -0.228 30.079 30.300 0.012 0.000 0.865 199 R HN 0.354 nan 8.270 nan 0.000 0.447 200 E N 0.732 120.789 120.200 -0.239 0.000 2.106 200 E HA -0.129 4.221 4.350 0.000 0.000 0.192 200 E C 2.120 178.621 176.600 -0.165 0.000 0.984 200 E CA 0.905 57.162 56.400 -0.238 0.000 0.806 200 E CB -0.152 29.323 29.700 -0.374 0.000 0.750 200 E HN 0.383 nan 8.360 nan 0.000 0.458 201 I N 1.571 122.042 120.570 -0.164 0.000 2.252 201 I HA -0.240 3.930 4.170 0.000 0.000 0.245 201 I C 2.273 178.327 176.117 -0.105 0.000 1.102 201 I CA 1.109 62.326 61.300 -0.138 0.000 1.385 201 I CB -0.275 37.639 38.000 -0.143 0.000 1.064 201 I HN 0.053 nan 8.210 nan 0.000 0.414 202 E N 0.889 121.036 120.200 -0.089 0.000 2.110 202 E HA -0.197 4.153 4.350 0.000 0.000 0.193 202 E C 2.308 178.873 176.600 -0.058 0.000 0.988 202 E CA 1.242 57.603 56.400 -0.065 0.000 0.804 202 E CB -0.153 29.517 29.700 -0.050 0.000 0.745 202 E HN 0.527 nan 8.360 nan 0.000 0.458 203 I N 1.621 122.155 120.570 -0.061 0.000 2.142 203 I HA -0.285 3.885 4.170 0.000 0.000 0.240 203 I C 2.680 178.765 176.117 -0.054 0.000 1.078 203 I CA 1.164 62.435 61.300 -0.049 0.000 1.343 203 I CB -0.383 37.589 38.000 -0.046 0.000 1.046 203 I HN 0.050 nan 8.210 nan 0.000 0.405 204 A N 0.345 123.124 122.820 -0.069 0.000 1.917 204 A HA -0.281 4.039 4.320 0.000 0.000 0.219 204 A C 2.188 179.729 177.584 -0.070 0.000 1.182 204 A CA 2.041 54.036 52.037 -0.070 0.000 0.633 204 A CB -0.744 18.203 19.000 -0.088 0.000 0.819 204 A HN 0.489 nan 8.150 nan 0.000 0.448 205 E N -0.673 119.483 120.200 -0.074 0.000 2.070 205 E HA -0.238 4.112 4.350 0.000 0.000 0.197 205 E C 2.265 178.827 176.600 -0.063 0.000 1.004 205 E CA 1.381 57.738 56.400 -0.071 0.000 0.805 205 E CB -0.168 29.492 29.700 -0.066 0.000 0.744 205 E HN 0.559 nan 8.360 nan 0.000 0.451 206 Q N 0.465 120.234 119.800 -0.052 0.000 2.170 206 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 206 Q C 1.400 177.374 176.000 -0.043 0.000 0.976 206 Q CA 1.154 56.931 55.803 -0.044 0.000 0.858 206 Q CB -0.040 28.677 28.738 -0.035 0.000 0.907 206 Q HN 0.446 nan 8.270 nan 0.000 0.433 207 E N -0.488 119.687 120.200 -0.041 0.000 2.489 207 E HA 0.098 4.448 4.350 0.000 0.000 0.193 207 E C 0.177 176.753 176.600 -0.040 0.000 1.057 207 E CA -0.037 56.346 56.400 -0.029 0.000 0.866 207 E CB 0.225 29.915 29.700 -0.016 0.000 0.916 207 E HN 0.249 nan 8.360 nan 0.000 0.500 208 M N 1.000 120.557 119.600 -0.071 0.000 3.062 208 M HA 0.174 4.654 4.480 0.000 0.000 0.270 208 M C -2.053 174.163 176.300 -0.141 0.000 1.270 208 M CA -1.390 53.844 55.300 -0.110 0.000 0.702 208 M CB 1.147 33.682 32.600 -0.108 0.000 1.398 208 M HN -0.135 nan 8.290 nan 0.000 0.490 209 P HA -0.143 nan 4.420 nan 0.000 0.218 209 P C 1.247 178.425 177.300 -0.202 0.000 1.148 209 P CA 1.571 64.588 63.100 -0.138 0.000 0.822 209 P CB 0.205 31.840 31.700 -0.109 0.000 0.784 210 A N -0.192 122.425 122.820 -0.338 0.000 1.933 210 A HA -0.148 4.172 4.320 0.000 0.000 0.218 210 A C 2.219 179.586 177.584 -0.361 0.000 1.175 210 A CA 1.388 53.125 52.037 -0.499 0.000 0.628 210 A CB -1.546 16.734 19.000 -1.200 0.000 0.814 210 A HN 0.170 nan 8.150 nan 0.000 0.444 211 L N -0.880 120.176 121.223 -0.279 0.000 2.109 211 L HA -0.062 4.278 4.340 0.000 0.000 0.207 211 L C 2.300 179.094 176.870 -0.127 0.000 1.086 211 L CA 1.696 56.432 54.840 -0.173 0.000 0.760 211 L CB -0.483 41.496 42.059 -0.133 0.000 0.910 211 L HN 0.284 nan 8.230 nan 0.000 0.437 212 M N -0.843 118.684 119.600 -0.122 0.000 2.213 212 M HA -0.090 4.390 4.480 0.000 0.000 0.263 212 M C 2.347 178.603 176.300 -0.074 0.000 1.062 212 M CA 1.550 56.798 55.300 -0.086 0.000 1.105 212 M CB -1.573 30.980 32.600 -0.078 0.000 1.385 212 M HN 0.411 nan 8.290 nan 0.000 0.417 213 A N 0.318 123.080 122.820 -0.097 0.000 1.898 213 A HA -0.118 4.202 4.320 0.000 0.000 0.216 213 A C 2.198 179.754 177.584 -0.047 0.000 1.181 213 A CA 1.115 53.111 52.037 -0.069 0.000 0.620 213 A CB -0.834 18.115 19.000 -0.084 0.000 0.819 213 A HN 0.406 nan 8.150 nan 0.000 0.442 214 L N 0.193 121.366 121.223 -0.084 0.000 2.012 214 L HA -0.178 4.162 4.340 0.000 0.000 0.210 214 L C 2.392 179.263 176.870 0.001 0.000 1.073 214 L CA 2.534 57.349 54.840 -0.042 0.000 0.748 214 L CB -0.763 41.241 42.059 -0.090 0.000 0.891 214 L HN 0.482 nan 8.230 nan 0.000 0.431 215 R N -0.240 120.247 120.500 -0.022 0.000 2.097 215 R HA -0.267 4.073 4.340 0.000 0.000 0.236 215 R C 2.519 178.823 176.300 0.006 0.000 1.135 215 R CA 2.334 58.429 56.100 -0.008 0.000 0.934 215 R CB -0.373 29.913 30.300 -0.023 0.000 0.846 215 R HN 0.443 nan 8.270 nan 0.000 0.431 216 K N -0.119 120.281 120.400 -0.001 0.000 2.097 216 K HA -0.134 4.186 4.320 0.000 0.000 0.206 216 K C 2.171 178.784 176.600 0.021 0.000 1.049 216 K CA 1.287 57.577 56.287 0.006 0.000 0.933 216 K CB 0.048 32.547 32.500 -0.002 0.000 0.717 216 K HN 0.153 nan 8.250 nan 0.000 0.442 217 R N -0.370 120.152 120.500 0.036 0.000 2.090 217 R HA -0.045 4.295 4.340 0.000 0.000 0.228 217 R C 2.055 178.389 176.300 0.058 0.000 1.110 217 R CA 1.325 57.459 56.100 0.057 0.000 0.973 217 R CB -0.213 30.148 30.300 0.101 0.000 0.869 217 R HN 0.234 nan 8.270 nan 0.000 0.440 218 A N 0.424 123.281 122.820 0.061 0.000 2.169 218 A HA 0.029 4.349 4.320 0.000 0.000 0.210 218 A C 1.960 179.571 177.584 0.046 0.000 1.168 218 A CA -0.055 52.019 52.037 0.062 0.000 0.813 218 A CB 0.085 19.134 19.000 0.082 0.000 0.861 218 A HN 0.202 nan 8.150 nan 0.000 0.481 219 Q N -0.109 119.712 119.800 0.035 0.000 2.029 219 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 219 Q C 2.161 178.177 176.000 0.027 0.000 0.999 219 Q CA 1.816 57.636 55.803 0.027 0.000 0.857 219 Q CB -0.489 28.261 28.738 0.019 0.000 0.926 219 Q HN 0.672 nan 8.270 nan 0.000 0.415 220 G N -0.114 108.700 108.800 0.024 0.000 2.469 220 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 220 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 220 G C 1.337 176.252 174.900 0.024 0.000 1.150 220 G CA 1.422 46.535 45.100 0.021 0.000 0.763 220 G HN 0.555 nan 8.290 nan 0.000 0.561 221 E N 0.140 120.357 120.200 0.029 0.000 2.435 221 E HA 0.159 4.509 4.350 0.000 0.000 0.195 221 E C 1.242 177.867 176.600 0.041 0.000 1.029 221 E CA 0.663 57.082 56.400 0.032 0.000 0.865 221 E CB -0.495 29.225 29.700 0.032 0.000 0.833 221 E HN 0.282 nan 8.360 nan 0.000 0.510 222 K N -0.298 120.127 120.400 0.042 0.000 3.257 222 K HA -0.142 4.178 4.320 0.000 0.000 0.270 222 K C -1.781 174.860 176.600 0.069 0.000 0.984 222 K CA 0.862 57.177 56.287 0.047 0.000 0.739 222 K CB -1.431 31.094 32.500 0.042 0.000 1.351 222 K HN 0.462 nan 8.250 nan 0.000 0.463 223 P HA -0.114 nan 4.420 nan 0.000 0.228 223 P C 0.866 178.262 177.300 0.160 0.000 1.151 223 P CA 0.832 64.002 63.100 0.116 0.000 0.770 223 P CB 0.224 31.985 31.700 0.101 0.000 0.786 224 L N -1.213 120.049 121.223 0.065 0.000 2.910 224 L HA 0.341 4.681 4.340 0.000 0.000 0.252 224 L C 0.835 177.643 176.870 -0.104 0.000 1.195 224 L CA -0.704 54.082 54.840 -0.090 0.000 1.003 224 L CB -0.106 41.884 42.059 -0.114 0.000 1.328 224 L HN -0.184 nan 8.230 nan 0.000 0.540 225 A N 0.357 123.206 122.820 0.048 0.000 2.561 225 A HA 0.354 4.674 4.320 0.000 0.000 0.251 225 A C 1.489 179.136 177.584 0.106 0.000 1.062 225 A CA 0.996 53.073 52.037 0.066 0.000 0.761 225 A CB -0.332 18.720 19.000 0.086 0.000 0.986 225 A HN 0.684 nan 8.150 nan 0.000 0.510 226 G N 1.111 109.940 108.800 0.047 0.000 2.199 226 G HA2 0.121 4.081 3.960 0.000 0.000 0.254 226 G HA3 0.121 4.081 3.960 0.000 0.000 0.254 226 G C 0.580 175.457 174.900 -0.038 0.000 0.982 226 G CA 0.435 45.577 45.100 0.070 0.000 0.632 226 G HN 2.247 nan 8.290 nan 0.000 0.529 227 A N 0.253 122.885 122.820 -0.314 0.000 2.409 227 A HA 0.643 4.963 4.320 0.000 0.000 0.262 227 A C 0.417 177.894 177.584 -0.178 0.000 1.113 227 A CA 0.344 52.067 52.037 -0.524 0.000 0.790 227 A CB 0.367 18.849 19.000 -0.863 0.000 1.046 227 A HN 0.357 nan 8.150 nan 0.000 0.496 228 K N 2.935 123.232 120.400 -0.172 0.000 2.521 228 K HA 0.461 4.781 4.320 0.000 0.000 0.248 228 K C -1.400 175.195 176.600 -0.008 0.000 0.978 228 K CA 0.084 56.292 56.287 -0.132 0.000 0.947 228 K CB 1.261 33.319 32.500 -0.737 0.000 1.165 228 K HN 0.676 nan 8.250 nan 0.000 0.445 229 I N 3.412 124.137 120.570 0.258 0.000 2.354 229 I HA 0.204 4.374 4.170 0.000 0.000 0.292 229 I C 0.015 176.292 176.117 0.267 0.000 0.989 229 I CA -1.233 60.180 61.300 0.188 0.000 1.188 229 I CB 1.641 39.755 38.000 0.190 0.000 1.342 229 I HN 0.188 nan 8.210 nan 0.000 0.457 230 V N 2.889 122.859 119.914 0.094 0.000 2.394 230 V HA 0.900 5.020 4.120 0.000 0.000 0.282 230 V C 0.270 176.112 176.094 -0.419 0.000 1.031 230 V CA -0.337 61.930 62.300 -0.055 0.000 0.881 230 V CB 0.861 32.702 31.823 0.031 0.000 0.982 230 V HN 0.804 nan 8.190 nan 0.000 0.451 231 G N 1.934 110.137 108.800 -0.994 0.000 2.448 231 G HA2 0.567 4.527 3.960 0.000 0.000 0.324 231 G HA3 0.567 4.527 3.960 0.000 0.000 0.324 231 G C -1.059 173.076 174.900 -1.275 0.000 1.203 231 G CA -0.614 43.487 45.100 -1.666 0.000 0.954 231 G HN 1.164 nan 8.290 nan 0.000 0.480 232 C N 2.592 121.452 119.300 -0.733 0.000 2.789 232 C HA 0.848 5.308 4.460 0.000 0.000 0.324 232 C C 0.192 175.070 174.990 -0.187 0.000 1.042 232 C CA 0.134 58.910 59.018 -0.403 0.000 1.396 232 C CB -0.616 26.960 27.740 -0.274 0.000 1.870 232 C HN 1.163 nan 8.230 nan 0.000 0.470 233 T N 1.317 115.861 114.554 -0.017 0.000 2.681 233 T HA 0.532 4.882 4.350 0.000 0.000 0.296 233 T C -0.808 173.896 174.700 0.008 0.000 1.157 233 T CA -0.506 61.617 62.100 0.038 0.000 1.025 233 T CB 0.804 69.830 68.868 0.263 0.000 1.441 233 T HN 0.603 nan 8.240 nan 0.000 0.504 234 H N 0.883 120.031 119.070 0.131 0.000 2.886 234 H HA 0.239 4.795 4.556 -0.000 0.000 0.329 234 H C -0.066 175.307 175.328 0.074 0.000 1.044 234 H CA -0.297 55.805 56.048 0.089 0.000 1.456 234 H CB 0.400 30.198 29.762 0.060 0.000 1.464 234 H HN 0.378 nan 8.280 nan 0.000 0.573 235 I N 4.760 125.428 120.570 0.164 0.000 2.268 235 I HA 0.034 4.204 4.170 0.000 0.000 0.290 235 I C 1.058 177.186 176.117 0.018 0.000 1.125 235 I CA -0.158 61.173 61.300 0.052 0.000 1.236 235 I CB -0.611 37.417 38.000 0.047 0.000 1.469 235 I HN 0.472 nan 8.210 nan 0.000 0.512 236 T N 0.653 115.198 114.554 -0.015 0.000 2.910 236 T HA 0.666 5.016 4.350 0.000 0.000 0.287 236 T C 1.228 175.866 174.700 -0.103 0.000 1.050 236 T CA -0.223 61.850 62.100 -0.044 0.000 1.011 236 T CB 2.228 71.084 68.868 -0.020 0.000 1.195 236 T HN 0.325 nan 8.240 nan 0.000 0.540 237 A N 0.088 122.842 122.820 -0.111 0.000 1.978 237 A HA -0.083 4.237 4.320 0.000 0.000 0.220 237 A C 2.236 179.738 177.584 -0.137 0.000 1.170 237 A CA 1.715 53.669 52.037 -0.139 0.000 0.636 237 A CB -1.102 17.817 19.000 -0.133 0.000 0.810 237 A HN 0.814 nan 8.150 nan 0.000 0.448 238 Q N -0.827 118.909 119.800 -0.106 0.000 2.083 238 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 238 Q C 2.165 178.092 176.000 -0.123 0.000 0.969 238 Q CA 2.033 57.778 55.803 -0.097 0.000 0.838 238 Q CB -0.745 27.956 28.738 -0.062 0.000 0.900 238 Q HN 0.613 nan 8.270 nan 0.000 0.436 239 T N 0.700 115.180 114.554 -0.124 0.000 2.746 239 T HA -0.165 4.185 4.350 0.000 0.000 0.267 239 T C 1.865 176.359 174.700 -0.343 0.000 1.039 239 T CA 1.204 63.196 62.100 -0.180 0.000 1.142 239 T CB -0.471 68.320 68.868 -0.130 0.000 0.866 239 T HN 0.417 nan 8.240 nan 0.000 0.444 240 A N 1.145 123.760 122.820 -0.341 0.000 1.892 240 A HA -0.109 4.211 4.320 0.000 0.000 0.218 240 A C 2.581 179.957 177.584 -0.347 0.000 1.188 240 A CA 1.694 53.479 52.037 -0.420 0.000 0.631 240 A CB -1.124 17.682 19.000 -0.323 0.000 0.822 240 A HN 0.375 nan 8.150 nan 0.000 0.447 241 V N -0.254 119.520 119.914 -0.234 0.000 2.407 241 V HA -0.241 3.879 4.120 0.000 0.000 0.248 241 V C 2.490 178.480 176.094 -0.174 0.000 1.055 241 V CA 1.936 64.131 62.300 -0.175 0.000 1.049 241 V CB -0.899 30.846 31.823 -0.131 0.000 0.662 241 V HN 0.617 nan 8.190 nan 0.000 0.455 242 L N -0.298 120.811 121.223 -0.190 0.000 2.017 242 L HA -0.158 4.182 4.340 0.000 0.000 0.208 242 L C 2.321 179.061 176.870 -0.216 0.000 1.073 242 L CA 2.056 56.801 54.840 -0.158 0.000 0.745 242 L CB -0.515 41.474 42.059 -0.116 0.000 0.894 242 L HN 0.213 nan 8.230 nan 0.000 0.432 243 M N -0.749 118.591 119.600 -0.434 0.000 2.108 243 M HA -0.236 4.244 4.480 0.000 0.000 0.261 243 M C 2.079 178.223 176.300 -0.260 0.000 1.066 243 M CA 2.042 56.987 55.300 -0.592 0.000 1.107 243 M CB -0.472 31.400 32.600 -1.212 0.000 1.356 243 M HN 0.311 nan 8.290 nan 0.000 0.406 244 E N -0.753 119.316 120.200 -0.219 0.000 2.274 244 E HA -0.091 4.260 4.350 0.000 0.000 0.194 244 E C 1.869 178.484 176.600 0.026 0.000 0.996 244 E CA 1.166 57.584 56.400 0.030 0.000 0.840 244 E CB -0.035 29.661 29.700 -0.005 0.000 0.772 244 E HN 0.490 nan 8.360 nan 0.000 0.491 245 T N 1.498 116.034 114.554 -0.030 0.000 2.777 245 T HA -0.088 4.262 4.350 0.000 0.000 0.266 245 T C 1.938 176.651 174.700 0.023 0.000 1.040 245 T CA 0.721 62.814 62.100 -0.010 0.000 1.141 245 T CB -0.094 68.755 68.868 -0.032 0.000 0.868 245 T HN 0.105 nan 8.240 nan 0.000 0.444 246 L N 0.675 121.918 121.223 0.034 0.000 2.046 246 L HA -0.001 4.339 4.340 0.000 0.000 0.208 246 L C 3.022 179.946 176.870 0.089 0.000 1.077 246 L CA 1.362 56.244 54.840 0.071 0.000 0.747 246 L CB -1.080 41.047 42.059 0.114 0.000 0.896 246 L HN 0.348 nan 8.230 nan 0.000 0.432 247 G N -0.209 108.670 108.800 0.133 0.000 2.421 247 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 247 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 247 G C 1.773 176.705 174.900 0.053 0.000 1.171 247 G CA 0.809 45.976 45.100 0.112 0.000 0.775 247 G HN 0.458 nan 8.290 nan 0.000 0.543 248 A N 0.408 123.258 122.820 0.050 0.000 1.978 248 A HA 0.111 4.431 4.320 0.000 0.000 0.220 248 A C 2.253 179.852 177.584 0.026 0.000 1.170 248 A CA 1.089 53.142 52.037 0.027 0.000 0.636 248 A CB -0.289 18.722 19.000 0.020 0.000 0.810 248 A HN 0.368 nan 8.150 nan 0.000 0.448 249 L N -1.810 119.432 121.223 0.031 0.000 2.599 249 L HA 0.189 4.529 4.340 0.000 0.000 0.230 249 L C 1.623 178.509 176.870 0.026 0.000 1.141 249 L CA 0.698 55.557 54.840 0.032 0.000 0.877 249 L CB -0.314 41.767 42.059 0.037 0.000 1.009 249 L HN 0.609 nan 8.230 nan 0.000 0.447 250 G N -0.322 108.491 108.800 0.023 0.000 2.205 250 G HA2 -0.162 3.798 3.960 0.000 0.000 0.180 250 G HA3 -0.162 3.798 3.960 0.000 0.000 0.180 250 G C 0.355 175.260 174.900 0.009 0.000 1.004 250 G CA -0.139 44.971 45.100 0.017 0.000 0.670 250 G HN 0.419 nan 8.290 nan 0.000 0.496 251 A N -0.001 122.827 122.820 0.014 0.000 2.351 251 A HA 0.715 5.035 4.320 0.000 0.000 0.257 251 A C 0.374 178.016 177.584 0.097 0.000 1.087 251 A CA 0.233 52.285 52.037 0.025 0.000 0.798 251 A CB 0.388 19.413 19.000 0.041 0.000 1.033 251 A HN 0.448 nan 8.150 nan 0.000 0.488 252 Q N -0.158 119.742 119.800 0.168 0.000 2.271 252 Q HA 0.490 4.830 4.340 0.000 0.000 0.258 252 Q C -1.304 174.943 176.000 0.412 0.000 0.936 252 Q CA -0.381 55.582 55.803 0.268 0.000 0.909 252 Q CB 1.670 30.666 28.738 0.430 0.000 1.253 252 Q HN 0.743 nan 8.270 nan 0.000 0.440 253 C N 2.148 121.646 119.300 0.330 0.000 2.563 253 C HA 0.635 5.096 4.460 0.000 0.000 0.314 253 C C -0.253 174.917 174.990 0.300 0.000 1.199 253 C CA -0.892 58.401 59.018 0.457 0.000 1.564 253 C CB 1.318 29.457 27.740 0.666 0.000 2.173 253 C HN 0.835 nan 8.230 nan 0.000 0.485 254 R N 0.992 121.651 120.500 0.266 0.000 2.750 254 R HA 0.580 4.920 4.340 0.000 0.000 0.281 254 R C -1.399 175.109 176.300 0.346 0.000 0.972 254 R CA -0.419 55.800 56.100 0.199 0.000 0.912 254 R CB 2.041 32.289 30.300 -0.086 0.000 1.187 254 R HN 0.712 nan 8.270 nan 0.000 0.464 255 W N 0.715 122.075 121.300 0.100 0.000 3.032 255 W HA 0.684 5.344 4.660 0.000 0.000 0.335 255 W C -1.245 175.322 176.519 0.079 0.000 1.154 255 W CA -0.463 56.915 57.345 0.055 0.000 1.204 255 W CB 2.443 31.899 29.460 -0.007 0.000 1.416 255 W HN 0.661 nan 8.180 nan 0.000 0.521 256 A N 1.546 124.397 122.820 0.050 0.000 2.527 256 A HA 0.840 5.160 4.320 0.000 0.000 0.293 256 A C -1.109 176.463 177.584 -0.020 0.000 1.117 256 A CA -0.587 51.449 52.037 -0.002 0.000 0.723 256 A CB 1.137 20.005 19.000 -0.220 0.000 1.313 256 A HN 0.706 nan 8.150 nan 0.000 0.411 257 A N -0.573 122.214 122.820 -0.055 0.000 2.322 257 A HA 0.456 4.776 4.320 0.000 0.000 0.269 257 A C 1.074 178.621 177.584 -0.063 0.000 1.094 257 A CA 0.160 52.184 52.037 -0.022 0.000 0.807 257 A CB -0.216 18.782 19.000 -0.005 0.000 1.047 257 A HN 2.071 nan 8.150 nan 0.000 0.487 258 C N 0.680 119.953 119.300 -0.045 0.000 2.791 258 C HA 0.383 4.843 4.460 0.000 0.000 0.270 258 C C 0.442 175.462 174.990 0.049 0.000 1.257 258 C CA -0.411 58.608 59.018 0.002 0.000 1.699 258 C CB -1.586 26.053 27.740 -0.168 0.000 1.904 258 C HN 0.784 nan 8.230 nan 0.000 0.603 259 N N 1.009 119.726 118.700 0.028 0.000 2.287 259 N HA 0.314 5.054 4.740 0.000 0.000 0.289 259 N C 0.548 175.994 175.510 -0.107 0.000 1.066 259 N CA -0.392 52.626 53.050 -0.053 0.000 0.841 259 N CB 1.688 40.246 38.487 0.118 0.000 1.599 259 N HN 0.398 nan 8.380 nan 0.000 0.476 260 I N 0.190 120.546 120.570 -0.358 0.000 2.830 260 I HA -0.048 4.122 4.170 0.000 0.000 0.263 260 I C 0.211 176.050 176.117 -0.463 0.000 1.230 260 I CA 0.892 61.889 61.300 -0.504 0.000 1.480 260 I CB -0.252 37.304 38.000 -0.741 0.000 1.095 260 I HN 0.383 nan 8.210 nan 0.000 0.455 261 Y N 1.113 121.404 120.300 -0.016 0.000 2.444 261 Y HA 0.173 4.723 4.550 -0.000 0.000 0.252 261 Y C 2.747 178.669 175.900 0.038 0.000 1.091 261 Y CA 0.349 58.455 58.100 0.011 0.000 1.276 261 Y CB -0.197 38.269 38.460 0.009 0.000 1.170 261 Y HN 0.236 nan 8.280 nan 0.000 0.517 262 S N -1.455 114.363 115.700 0.196 0.000 2.528 262 S HA 0.028 4.498 4.470 0.000 0.000 0.219 262 S C 0.859 175.539 174.600 0.134 0.000 0.985 262 S CA -0.045 58.258 58.200 0.171 0.000 0.914 262 S CB -0.755 62.591 63.200 0.244 0.000 0.776 262 S HN 0.118 nan 8.310 nan 0.000 0.526 263 T N 3.836 118.461 114.554 0.117 0.000 2.902 263 T HA 0.234 4.584 4.350 0.000 0.000 0.301 263 T C -0.064 174.691 174.700 0.092 0.000 1.012 263 T CA 0.121 62.280 62.100 0.098 0.000 1.151 263 T CB 0.141 69.062 68.868 0.089 0.000 0.946 263 T HN 0.304 nan 8.240 nan 0.000 0.542 264 L N 4.814 126.073 121.223 0.060 0.000 2.268 264 L HA 0.241 4.581 4.340 0.000 0.000 0.289 264 L C 1.402 178.300 176.870 0.047 0.000 1.064 264 L CA -0.753 54.113 54.840 0.043 0.000 0.824 264 L CB 0.472 42.526 42.059 -0.009 0.000 1.202 264 L HN 0.590 nan 8.230 nan 0.000 0.433 265 N N 2.391 121.145 118.700 0.090 0.000 2.104 265 N HA -0.201 4.539 4.740 0.000 0.000 0.190 265 N C 1.752 177.301 175.510 0.065 0.000 1.024 265 N CA 1.338 54.454 53.050 0.110 0.000 0.853 265 N CB 0.116 38.688 38.487 0.143 0.000 1.008 265 N HN 0.640 nan 8.380 nan 0.000 0.424 266 E N 1.020 121.254 120.200 0.056 0.000 2.110 266 E HA -0.099 4.251 4.350 0.000 0.000 0.193 266 E C 1.911 178.460 176.600 -0.085 0.000 0.988 266 E CA 0.931 57.341 56.400 0.018 0.000 0.804 266 E CB -0.689 29.031 29.700 0.033 0.000 0.745 266 E HN 0.112 nan 8.360 nan 0.000 0.458 267 V N 2.104 121.950 119.914 -0.114 0.000 2.358 267 V HA -0.175 3.945 4.120 0.000 0.000 0.246 267 V C 2.785 178.804 176.094 -0.125 0.000 1.047 267 V CA 1.763 63.977 62.300 -0.144 0.000 1.035 267 V CB -0.906 30.828 31.823 -0.149 0.000 0.658 267 V HN 0.444 nan 8.190 nan 0.000 0.452 268 A N 0.113 122.890 122.820 -0.071 0.000 1.940 268 A HA -0.180 4.140 4.320 0.000 0.000 0.219 268 A C 2.402 179.928 177.584 -0.096 0.000 1.176 268 A CA 2.288 54.292 52.037 -0.056 0.000 0.631 268 A CB -0.733 18.292 19.000 0.041 0.000 0.814 268 A HN 0.577 nan 8.150 nan 0.000 0.446 269 A N -0.312 122.461 122.820 -0.078 0.000 1.898 269 A HA 0.229 4.549 4.320 0.000 0.000 0.216 269 A C 2.514 180.005 177.584 -0.156 0.000 1.181 269 A CA 1.894 53.859 52.037 -0.120 0.000 0.620 269 A CB -1.025 17.948 19.000 -0.045 0.000 0.819 269 A HN 1.072 nan 8.150 nan 0.000 0.442 270 A N -0.140 122.607 122.820 -0.122 0.000 1.908 270 A HA -0.092 4.228 4.320 0.000 0.000 0.218 270 A C 2.191 179.706 177.584 -0.115 0.000 1.181 270 A CA 1.603 53.571 52.037 -0.116 0.000 0.627 270 A CB -0.631 18.297 19.000 -0.121 0.000 0.818 270 A HN 0.475 nan 8.150 nan 0.000 0.445 271 L N -0.889 120.251 121.223 -0.138 0.000 1.994 271 L HA -0.194 4.146 4.340 0.000 0.000 0.208 271 L C 3.146 179.987 176.870 -0.047 0.000 1.071 271 L CA 1.166 55.953 54.840 -0.088 0.000 0.745 271 L CB -0.610 41.307 42.059 -0.236 0.000 0.892 271 L HN 0.427 nan 8.230 nan 0.000 0.431 272 A N -0.117 122.559 122.820 -0.240 0.000 1.948 272 A HA -0.288 4.032 4.320 0.000 0.000 0.220 272 A C 2.177 179.460 177.584 -0.502 0.000 1.177 272 A CA 2.160 53.871 52.037 -0.543 0.000 0.636 272 A CB -0.522 17.826 19.000 -1.086 0.000 0.815 272 A HN 0.447 nan 8.150 nan 0.000 0.449 273 E N 0.373 120.371 120.200 -0.337 0.000 2.152 273 E HA -0.058 4.292 4.350 0.000 0.000 0.192 273 E C 1.845 178.369 176.600 -0.125 0.000 0.983 273 E CA 1.511 57.783 56.400 -0.215 0.000 0.818 273 E CB -0.387 29.224 29.700 -0.147 0.000 0.758 273 E HN 0.445 nan 8.360 nan 0.000 0.467 274 S N -0.982 114.674 115.700 -0.075 0.000 2.607 274 S HA 0.206 4.676 4.470 0.000 0.000 0.224 274 S C 1.265 175.790 174.600 -0.125 0.000 0.969 274 S CA 0.665 58.839 58.200 -0.044 0.000 0.927 274 S CB 0.175 63.414 63.200 0.066 0.000 0.772 274 S HN 0.575 nan 8.310 nan 0.000 0.533 275 G N 0.647 109.364 108.800 -0.138 0.000 2.163 275 G HA2 -0.207 3.753 3.960 0.000 0.000 0.213 275 G HA3 -0.207 3.753 3.960 0.000 0.000 0.213 275 G C -0.100 174.649 174.900 -0.252 0.000 0.991 275 G CA -0.744 44.242 45.100 -0.192 0.000 0.653 275 G HN 0.402 nan 8.290 nan 0.000 0.518 276 F N 1.554 121.426 119.950 -0.131 0.000 2.467 276 F HA 0.452 4.979 4.527 0.000 0.000 0.362 276 F C -1.716 174.020 175.800 -0.107 0.000 1.090 276 F CA -2.065 55.870 58.000 -0.107 0.000 1.202 276 F CB 1.214 40.139 39.000 -0.126 0.000 1.113 276 F HN -0.160 nan 8.300 nan 0.000 0.541 277 P HA 0.050 nan 4.420 nan 0.000 0.271 277 P C -0.725 176.592 177.300 0.027 0.000 1.380 277 P CA 0.187 63.298 63.100 0.017 0.000 0.992 277 P CB 0.686 32.430 31.700 0.074 0.000 1.230 278 V N 5.432 125.261 119.914 -0.141 0.000 2.459 278 V HA 0.557 4.677 4.120 0.000 0.000 0.295 278 V C -1.277 174.630 176.094 -0.311 0.000 1.029 278 V CA -0.781 61.491 62.300 -0.046 0.000 0.874 278 V CB 0.561 32.392 31.823 0.013 0.000 0.985 278 V HN 0.191 nan 8.190 nan 0.000 0.438 279 F N 6.234 126.293 119.950 0.182 0.000 2.359 279 F HA 0.857 5.384 4.527 0.000 0.000 0.370 279 F C 0.334 176.245 175.800 0.185 0.000 1.077 279 F CA 0.007 58.140 58.000 0.221 0.000 1.136 279 F CB 1.586 40.621 39.000 0.060 0.000 1.387 279 F HN 0.785 nan 8.300 nan 0.000 0.468 280 A N 3.329 126.395 122.820 0.410 0.000 2.547 280 A HA 0.704 5.024 4.320 0.000 0.000 0.298 280 A C -2.007 175.832 177.584 0.425 0.000 1.062 280 A CA -0.801 51.367 52.037 0.219 0.000 0.748 280 A CB 0.520 19.600 19.000 0.133 0.000 1.288 280 A HN 0.795 nan 8.150 nan 0.000 0.396 281 W N 1.459 122.826 121.300 0.110 0.000 3.137 281 W HA 0.720 5.380 4.660 0.000 0.000 0.324 281 W C -0.680 175.889 176.519 0.083 0.000 1.253 281 W CA -0.902 56.498 57.345 0.091 0.000 1.183 281 W CB 1.046 30.561 29.460 0.092 0.000 1.424 281 W HN 0.765 nan 8.180 nan 0.000 0.566 282 K N 1.733 122.284 120.400 0.252 0.000 2.412 282 K HA 0.420 4.740 4.320 0.000 0.000 0.281 282 K C 0.871 177.591 176.600 0.200 0.000 1.027 282 K CA 1.032 57.419 56.287 0.168 0.000 0.989 282 K CB 0.185 32.796 32.500 0.185 0.000 0.935 282 K HN 1.454 nan 8.250 nan 0.000 0.475 283 G N 3.089 111.944 108.800 0.091 0.000 2.204 283 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 283 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 283 G C -0.484 174.438 174.900 0.038 0.000 1.062 283 G CA 0.021 45.192 45.100 0.119 0.000 0.798 283 G HN 0.736 nan 8.290 nan 0.000 0.496 284 E N 0.724 120.769 120.200 -0.259 0.000 2.398 284 E HA 0.430 4.780 4.350 0.000 0.000 0.263 284 E C 1.302 177.813 176.600 -0.149 0.000 1.046 284 E CA 0.395 56.597 56.400 -0.330 0.000 0.908 284 E CB 0.651 29.955 29.700 -0.661 0.000 0.963 284 E HN 0.604 nan 8.360 nan 0.000 0.431 285 S N 1.883 117.574 115.700 -0.015 0.000 2.634 285 S HA 0.078 4.548 4.470 0.000 0.000 0.261 285 S C 0.943 175.530 174.600 -0.022 0.000 1.271 285 S CA -0.710 57.490 58.200 0.001 0.000 0.985 285 S CB 0.989 64.231 63.200 0.070 0.000 0.968 285 S HN 0.486 nan 8.310 nan 0.000 0.568 286 E N 0.962 121.169 120.200 0.012 0.000 2.153 286 E HA -0.138 4.212 4.350 0.000 0.000 0.194 286 E C 1.402 178.143 176.600 0.236 0.000 0.988 286 E CA 1.500 57.937 56.400 0.062 0.000 0.811 286 E CB -0.584 29.190 29.700 0.123 0.000 0.746 286 E HN 0.753 nan 8.360 nan 0.000 0.466 287 D N 0.805 121.336 120.400 0.218 0.000 2.144 287 D HA -0.118 4.522 4.640 0.000 0.000 0.200 287 D C 1.471 177.924 176.300 0.255 0.000 0.978 287 D CA 0.982 55.143 54.000 0.268 0.000 0.833 287 D CB -0.026 40.881 40.800 0.178 0.000 0.961 287 D HN 0.062 nan 8.370 nan 0.000 0.470 288 D N -0.099 120.404 120.400 0.171 0.000 2.104 288 D HA -0.181 4.459 4.640 0.000 0.000 0.194 288 D C 1.716 178.072 176.300 0.093 0.000 0.994 288 D CA 0.566 54.669 54.000 0.172 0.000 0.830 288 D CB -0.480 40.368 40.800 0.080 0.000 0.959 288 D HN 0.169 nan 8.370 nan 0.000 0.452 289 F N 0.192 120.007 119.950 -0.225 0.000 2.043 289 F HA -0.239 4.288 4.527 0.000 0.000 0.297 289 F C 2.048 177.577 175.800 -0.451 0.000 1.121 289 F CA 1.771 59.503 58.000 -0.447 0.000 1.199 289 F CB -0.629 37.978 39.000 -0.656 0.000 0.968 289 F HN 0.007 nan 8.300 nan 0.000 0.478 290 W N -1.457 119.777 121.300 -0.111 0.000 2.436 290 W HA -0.108 4.552 4.660 0.000 0.000 0.284 290 W C 2.220 178.413 176.519 -0.543 0.000 1.225 290 W CA 0.712 57.757 57.345 -0.501 0.000 1.271 290 W CB -1.069 28.193 29.460 -0.331 0.000 1.114 290 W HN 0.277 nan 8.180 nan 0.000 0.559 291 W N 0.202 121.419 121.300 -0.138 0.000 2.355 291 W HA -0.245 4.415 4.660 -0.000 0.000 0.309 291 W C 2.177 178.570 176.519 -0.210 0.000 1.206 291 W CA 1.986 59.270 57.345 -0.100 0.000 1.284 291 W CB -0.833 28.651 29.460 0.040 0.000 1.145 291 W HN -0.239 nan 8.180 nan 0.000 0.502 292 C N 0.158 119.382 119.300 -0.126 0.000 2.429 292 C HA -0.192 4.268 4.460 0.000 0.000 0.277 292 C C 2.744 177.416 174.990 -0.529 0.000 1.262 292 C CA 1.244 60.086 59.018 -0.294 0.000 1.733 292 C CB -1.457 26.220 27.740 -0.104 0.000 2.010 292 C HN 0.366 nan 8.230 nan 0.000 0.483 293 I N 0.851 121.045 120.570 -0.627 0.000 2.208 293 I HA -0.238 3.932 4.170 0.000 0.000 0.245 293 I C 2.252 178.045 176.117 -0.540 0.000 1.097 293 I CA 2.159 63.083 61.300 -0.627 0.000 1.363 293 I CB -0.523 36.998 38.000 -0.799 0.000 1.051 293 I HN 0.380 nan 8.210 nan 0.000 0.413 294 D N 0.411 120.447 120.400 -0.607 0.000 2.117 294 D HA -0.184 4.456 4.640 0.000 0.000 0.197 294 D C 2.343 178.401 176.300 -0.403 0.000 0.987 294 D CA 1.130 54.983 54.000 -0.245 0.000 0.829 294 D CB 0.156 40.929 40.800 -0.045 0.000 0.961 294 D HN 0.010 nan 8.370 nan 0.000 0.460 295 R N 0.063 120.076 120.500 -0.813 0.000 2.115 295 R HA -0.079 4.261 4.340 0.000 0.000 0.230 295 R C 2.506 178.237 176.300 -0.949 0.000 1.111 295 R CA 0.741 56.161 56.100 -1.134 0.000 0.976 295 R CB -1.506 27.545 30.300 -2.081 0.000 0.870 295 R HN 0.394 nan 8.270 nan 0.000 0.445 296 C N 0.091 118.978 119.300 -0.689 0.000 2.446 296 C HA 0.015 4.475 4.460 0.000 0.000 0.277 296 C C 2.590 177.495 174.990 -0.141 0.000 1.275 296 C CA 0.507 59.368 59.018 -0.261 0.000 1.727 296 C CB -0.662 26.993 27.740 -0.142 0.000 2.010 296 C HN 0.212 nan 8.230 nan 0.000 0.486 297 V N 0.872 120.699 119.914 -0.146 0.000 2.575 297 V HA 0.075 4.195 4.120 0.000 0.000 0.242 297 V C 0.743 176.774 176.094 -0.105 0.000 1.045 297 V CA 1.499 63.776 62.300 -0.038 0.000 1.065 297 V CB -0.589 31.248 31.823 0.024 0.000 0.717 297 V HN 0.625 nan 8.190 nan 0.000 0.467 298 N N 0.510 119.087 118.700 -0.206 0.000 2.546 298 N HA 0.419 5.159 4.740 0.000 0.000 0.238 298 N C -1.250 174.176 175.510 -0.140 0.000 0.984 298 N CA 0.050 52.947 53.050 -0.255 0.000 0.935 298 N CB 1.545 39.871 38.487 -0.267 0.000 1.122 298 N HN 0.043 nan 8.380 nan 0.000 0.510 299 V N 2.604 122.487 119.914 -0.052 0.000 2.777 299 V HA 0.338 4.458 4.120 0.000 0.000 0.306 299 V C -0.779 175.345 176.094 0.049 0.000 1.112 299 V CA -0.811 61.481 62.300 -0.014 0.000 0.917 299 V CB 1.815 33.621 31.823 -0.029 0.000 1.018 299 V HN 0.655 nan 8.190 nan 0.000 0.426 300 E N 3.859 124.081 120.200 0.037 0.000 2.366 300 E HA 0.450 4.800 4.350 0.000 0.000 0.266 300 E C 0.958 177.611 176.600 0.089 0.000 1.015 300 E CA 1.022 57.454 56.400 0.053 0.000 0.906 300 E CB 0.920 30.643 29.700 0.038 0.000 0.979 300 E HN 1.350 nan 8.360 nan 0.000 0.443 301 G N 3.430 112.291 108.800 0.103 0.000 2.131 301 G HA2 -0.253 3.707 3.960 0.000 0.000 0.223 301 G HA3 -0.253 3.707 3.960 0.000 0.000 0.223 301 G C -0.849 174.188 174.900 0.228 0.000 0.990 301 G CA -0.085 45.090 45.100 0.126 0.000 0.671 301 G HN 0.604 nan 8.290 nan 0.000 0.521 302 W N 0.631 121.922 121.300 -0.015 0.000 3.698 302 W HA 0.577 5.237 4.660 -0.000 0.000 0.315 302 W C -0.965 175.536 176.519 -0.030 0.000 1.129 302 W CA -0.633 56.704 57.345 -0.014 0.000 1.299 302 W CB 0.978 30.434 29.460 -0.006 0.000 1.181 302 W HN 0.082 nan 8.180 nan 0.000 0.423 303 Q N 6.457 126.085 119.800 -0.287 0.000 2.293 303 Q HA 0.476 4.816 4.340 0.000 0.000 0.261 303 Q C -2.309 173.283 176.000 -0.680 0.000 0.960 303 Q CA -2.498 53.122 55.803 -0.305 0.000 0.882 303 Q CB 1.452 30.076 28.738 -0.190 0.000 1.275 303 Q HN 0.251 nan 8.270 nan 0.000 0.445 304 P HA 0.134 nan 4.420 nan 0.000 0.271 304 P C 0.019 177.140 177.300 -0.298 0.000 1.218 304 P CA -0.128 62.681 63.100 -0.485 0.000 0.780 304 P CB 1.072 32.711 31.700 -0.102 0.000 0.901 305 N N 0.967 119.510 118.700 -0.261 0.000 2.454 305 N HA 0.140 4.880 4.740 0.000 0.000 0.177 305 N C 0.211 175.681 175.510 -0.068 0.000 1.049 305 N CA 0.932 53.905 53.050 -0.129 0.000 0.887 305 N CB 0.175 38.610 38.487 -0.085 0.000 1.095 305 N HN 0.399 nan 8.380 nan 0.000 0.446 306 M N 0.692 120.251 119.600 -0.068 0.000 2.446 306 M HA 0.437 4.917 4.480 0.000 0.000 0.294 306 M C -1.042 175.235 176.300 -0.037 0.000 1.158 306 M CA -0.425 54.851 55.300 -0.039 0.000 0.899 306 M CB 2.618 35.200 32.600 -0.029 0.000 1.687 306 M HN -0.210 nan 8.290 nan 0.000 0.455 307 I N 2.994 123.539 120.570 -0.041 0.000 2.404 307 I HA 0.493 4.663 4.170 0.000 0.000 0.293 307 I C -1.005 175.076 176.117 -0.060 0.000 0.992 307 I CA -0.931 60.340 61.300 -0.049 0.000 1.149 307 I CB 2.141 40.136 38.000 -0.010 0.000 1.315 307 I HN 0.473 nan 8.210 nan 0.000 0.446 308 L N 6.528 127.678 121.223 -0.121 0.000 2.343 308 L HA 0.595 4.935 4.340 0.000 0.000 0.278 308 L C -1.302 175.480 176.870 -0.147 0.000 0.996 308 L CA 0.134 54.915 54.840 -0.097 0.000 0.831 308 L CB 1.223 43.249 42.059 -0.055 0.000 1.232 308 L HN 0.441 nan 8.230 nan 0.000 0.413 309 D N 2.382 122.744 120.400 -0.063 0.000 2.780 309 D HA 0.329 4.969 4.640 0.000 0.000 0.242 309 D C -1.615 174.677 176.300 -0.013 0.000 1.135 309 D CA -0.162 53.806 54.000 -0.053 0.000 0.859 309 D CB 2.298 43.095 40.800 -0.005 0.000 1.530 309 D HN 0.491 nan 8.370 nan 0.000 0.493 310 D N 1.695 122.081 120.400 -0.024 0.000 2.460 310 D HA 0.528 5.168 4.640 0.000 0.000 0.268 310 D C 0.710 177.008 176.300 -0.003 0.000 1.153 310 D CA -0.169 53.827 54.000 -0.007 0.000 0.929 310 D CB -0.009 40.771 40.800 -0.033 0.000 1.015 310 D HN 0.566 nan 8.370 nan 0.000 0.502 311 G N 1.122 109.943 108.800 0.035 0.000 2.672 311 G HA2 0.038 3.998 3.960 0.000 0.000 0.197 311 G HA3 0.038 3.998 3.960 0.000 0.000 0.197 311 G C 1.062 176.016 174.900 0.090 0.000 0.995 311 G CA 0.214 45.349 45.100 0.057 0.000 0.754 311 G HN 1.214 nan 8.290 nan 0.000 0.505 312 G N 0.103 108.962 108.800 0.099 0.000 2.176 312 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 312 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 312 G C 0.814 175.859 174.900 0.241 0.000 0.979 312 G CA 1.247 46.433 45.100 0.143 0.000 0.641 312 G HN 0.548 nan 8.290 nan 0.000 0.530 313 D N -0.065 120.490 120.400 0.258 0.000 2.144 313 D HA 0.007 4.647 4.640 0.000 0.000 0.200 313 D C 2.496 179.078 176.300 0.469 0.000 0.978 313 D CA 1.173 55.440 54.000 0.445 0.000 0.833 313 D CB -0.076 40.934 40.800 0.350 0.000 0.961 313 D HN 0.498 nan 8.370 nan 0.000 0.470 314 L N 0.596 121.959 121.223 0.233 0.000 2.056 314 L HA -0.132 4.208 4.340 0.000 0.000 0.207 314 L C 2.177 179.235 176.870 0.314 0.000 1.078 314 L CA 1.321 56.280 54.840 0.199 0.000 0.749 314 L CB -0.416 41.646 42.059 0.004 0.000 0.901 314 L HN -0.069 nan 8.230 nan 0.000 0.433 315 T N -1.588 113.131 114.554 0.276 0.000 2.674 315 T HA -0.281 4.069 4.350 0.000 0.000 0.265 315 T C 1.744 176.658 174.700 0.357 0.000 1.039 315 T CA 1.774 64.066 62.100 0.319 0.000 1.150 315 T CB -0.494 68.524 68.868 0.251 0.000 0.864 315 T HN 0.559 nan 8.240 nan 0.000 0.427 316 H N -0.040 119.185 119.070 0.259 0.000 2.319 316 H HA -0.124 4.432 4.556 0.000 0.000 0.297 316 H C 2.124 177.617 175.328 0.276 0.000 1.097 316 H CA 2.030 58.224 56.048 0.243 0.000 1.285 316 H CB -0.463 29.458 29.762 0.265 0.000 1.368 316 H HN 0.485 nan 8.280 nan 0.000 0.495 317 W N 0.933 122.328 121.300 0.159 0.000 2.338 317 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 317 W C 1.889 178.448 176.519 0.067 0.000 1.212 317 W CA 1.853 59.247 57.345 0.081 0.000 1.264 317 W CB -0.350 29.271 29.460 0.269 0.000 1.142 317 W HN 0.312 nan 8.180 nan 0.000 0.512 318 I N -0.528 120.238 120.570 0.327 0.000 2.286 318 I HA -0.334 3.836 4.170 0.000 0.000 0.245 318 I C 2.411 178.579 176.117 0.084 0.000 1.104 318 I CA 1.400 62.894 61.300 0.322 0.000 1.397 318 I CB -1.069 37.194 38.000 0.437 0.000 1.072 318 I HN -0.091 nan 8.210 nan 0.000 0.417 319 Y N 2.388 122.523 120.300 -0.275 0.000 2.081 319 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 319 Y C 2.499 178.093 175.900 -0.510 0.000 1.163 319 Y CA 1.738 59.377 58.100 -0.768 0.000 1.135 319 Y CB -0.170 37.736 38.460 -0.924 0.000 0.970 319 Y HN -0.074 nan 8.280 nan 0.000 0.498 320 K N 0.162 120.177 120.400 -0.643 0.000 2.031 320 K HA -0.075 4.245 4.320 0.000 0.000 0.205 320 K C 1.866 178.046 176.600 -0.699 0.000 1.049 320 K CA 1.477 57.324 56.287 -0.734 0.000 0.939 320 K CB -0.170 31.892 32.500 -0.730 0.000 0.717 320 K HN 0.351 nan 8.250 nan 0.000 0.438 321 K N -0.379 119.536 120.400 -0.810 0.000 2.284 321 K HA 0.032 4.352 4.320 0.000 0.000 0.198 321 K C 0.400 176.357 176.600 -1.071 0.000 1.048 321 K CA 0.583 56.229 56.287 -1.068 0.000 0.987 321 K CB 0.351 31.892 32.500 -1.597 0.000 0.800 321 K HN 0.165 nan 8.250 nan 0.000 0.486 322 Y N 1.043 121.183 120.300 -0.266 0.000 2.470 322 Y HA 0.222 4.772 4.550 0.000 0.000 0.352 322 Y C -1.894 173.964 175.900 -0.069 0.000 0.967 322 Y CA -2.128 55.898 58.100 -0.123 0.000 1.121 322 Y CB 0.911 39.348 38.460 -0.038 0.000 1.149 322 Y HN -0.045 nan 8.280 nan 0.000 0.641 323 P HA -0.125 nan 4.420 nan 0.000 0.222 323 P C 0.731 178.084 177.300 0.089 0.000 1.147 323 P CA 1.377 64.441 63.100 -0.059 0.000 0.790 323 P CB 0.616 32.181 31.700 -0.225 0.000 0.780 324 N N -0.504 118.240 118.700 0.072 0.000 2.300 324 N HA -0.033 4.707 4.740 0.000 0.000 0.179 324 N C 1.838 177.409 175.510 0.100 0.000 1.016 324 N CA 0.699 53.796 53.050 0.077 0.000 0.876 324 N CB -0.562 37.951 38.487 0.044 0.000 0.979 324 N HN 0.199 nan 8.380 nan 0.000 0.432 325 M N -0.228 119.451 119.600 0.131 0.000 2.117 325 M HA -0.156 4.324 4.480 0.000 0.000 0.262 325 M C 1.958 178.338 176.300 0.134 0.000 1.065 325 M CA 1.334 56.696 55.300 0.104 0.000 1.114 325 M CB -0.225 32.435 32.600 0.100 0.000 1.361 325 M HN -0.036 nan 8.290 nan 0.000 0.408 326 F N 1.652 121.639 119.950 0.062 0.000 2.091 326 F HA -0.266 4.261 4.527 0.000 0.000 0.299 326 F C 2.072 177.910 175.800 0.062 0.000 1.103 326 F CA 2.007 60.055 58.000 0.080 0.000 1.228 326 F CB -0.299 38.779 39.000 0.130 0.000 0.984 326 F HN 0.120 nan 8.300 nan 0.000 0.477 327 K N -0.192 120.314 120.400 0.177 0.000 2.211 327 K HA -0.216 4.104 4.320 0.000 0.000 0.204 327 K C 1.974 178.554 176.600 -0.032 0.000 1.047 327 K CA 1.290 57.619 56.287 0.070 0.000 0.935 327 K CB -0.314 32.245 32.500 0.099 0.000 0.728 327 K HN 0.206 nan 8.250 nan 0.000 0.452 328 K N 1.398 121.777 120.400 -0.036 0.000 2.444 328 K HA 0.018 4.338 4.320 0.000 0.000 0.193 328 K C 0.193 176.736 176.600 -0.095 0.000 1.024 328 K CA 0.036 56.290 56.287 -0.055 0.000 1.077 328 K CB 0.328 32.805 32.500 -0.039 0.000 0.833 328 K HN -0.014 nan 8.250 nan 0.000 0.517 329 I N 2.878 123.351 120.570 -0.162 0.000 2.533 329 I HA -0.037 4.133 4.170 0.000 0.000 0.284 329 I C 1.410 177.445 176.117 -0.138 0.000 1.109 329 I CA 0.338 61.533 61.300 -0.175 0.000 1.412 329 I CB 1.018 38.850 38.000 -0.280 0.000 1.396 329 I HN 0.045 nan 8.210 nan 0.000 0.543 330 K N 4.199 124.557 120.400 -0.069 0.000 2.148 330 K HA 0.028 4.348 4.320 0.000 0.000 0.204 330 K C 0.857 177.432 176.600 -0.041 0.000 1.050 330 K CA 0.579 56.847 56.287 -0.032 0.000 0.942 330 K CB 0.259 32.784 32.500 0.042 0.000 0.724 330 K HN 0.858 nan 8.250 nan 0.000 0.446 331 G N 0.653 109.420 108.800 -0.055 0.000 2.752 331 G HA2 0.423 4.383 3.960 0.000 0.000 0.298 331 G HA3 0.423 4.383 3.960 0.000 0.000 0.298 331 G C -1.408 173.451 174.900 -0.068 0.000 1.434 331 G CA -0.790 44.272 45.100 -0.064 0.000 1.004 331 G HN -0.023 nan 8.290 nan 0.000 0.560 332 I N 1.472 122.000 120.570 -0.071 0.000 2.354 332 I HA 0.430 4.600 4.170 0.000 0.000 0.292 332 I C -0.208 175.887 176.117 -0.037 0.000 0.989 332 I CA -1.137 60.135 61.300 -0.047 0.000 1.188 332 I CB 2.076 40.056 38.000 -0.034 0.000 1.342 332 I HN 0.114 nan 8.210 nan 0.000 0.457 333 V N 5.220 125.120 119.914 -0.023 0.000 2.370 333 V HA 0.376 4.496 4.120 0.000 0.000 0.283 333 V C -0.244 175.851 176.094 0.002 0.000 1.023 333 V CA -0.499 61.794 62.300 -0.010 0.000 0.857 333 V CB 1.503 33.328 31.823 0.003 0.000 0.985 333 V HN 0.680 nan 8.190 nan 0.000 0.443 334 E N 3.172 123.376 120.200 0.007 0.000 2.222 334 E HA 0.456 4.806 4.350 0.000 0.000 0.267 334 E C 0.225 176.846 176.600 0.035 0.000 0.884 334 E CA -0.478 55.934 56.400 0.020 0.000 0.764 334 E CB 2.114 31.824 29.700 0.016 0.000 1.169 334 E HN 0.621 nan 8.360 nan 0.000 0.413 335 E N 2.419 122.645 120.200 0.044 0.000 2.389 335 E HA 0.127 4.477 4.350 0.000 0.000 0.199 335 E C -0.274 176.366 176.600 0.067 0.000 0.978 335 E CA 0.390 56.824 56.400 0.057 0.000 0.912 335 E CB 0.282 30.018 29.700 0.061 0.000 0.907 335 E HN 0.325 nan 8.360 nan 0.000 0.494 336 S N -0.894 114.847 115.700 0.067 0.000 2.593 336 S HA 0.358 4.828 4.470 0.000 0.000 0.297 336 S C 1.188 175.840 174.600 0.087 0.000 1.112 336 S CA -0.426 57.821 58.200 0.077 0.000 1.043 336 S CB 1.731 64.975 63.200 0.073 0.000 1.054 336 S HN -0.085 nan 8.310 nan 0.000 0.516 337 V N 2.287 122.254 119.914 0.088 0.000 2.233 337 V HA -0.223 3.897 4.120 0.000 0.000 0.247 337 V C 3.057 179.221 176.094 0.117 0.000 1.050 337 V CA 2.680 65.036 62.300 0.094 0.000 1.010 337 V CB -1.819 30.047 31.823 0.071 0.000 0.637 337 V HN 1.096 nan 8.190 nan 0.000 0.444 338 T N -1.377 113.239 114.554 0.104 0.000 2.821 338 T HA -0.064 4.286 4.350 0.000 0.000 0.267 338 T C 1.974 176.760 174.700 0.142 0.000 1.046 338 T CA 1.384 63.556 62.100 0.120 0.000 1.139 338 T CB -0.845 68.077 68.868 0.090 0.000 0.871 338 T HN 0.497 nan 8.240 nan 0.000 0.454 339 G N 1.149 110.014 108.800 0.109 0.000 2.418 339 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 339 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 339 G C 1.638 176.588 174.900 0.083 0.000 1.158 339 G CA 0.916 46.071 45.100 0.092 0.000 0.771 339 G HN 0.476 nan 8.290 nan 0.000 0.545 340 V N 0.426 120.401 119.914 0.100 0.000 2.358 340 V HA -0.176 3.944 4.120 0.000 0.000 0.246 340 V C 2.394 178.596 176.094 0.180 0.000 1.047 340 V CA 2.279 64.635 62.300 0.093 0.000 1.035 340 V CB -0.666 31.240 31.823 0.138 0.000 0.658 340 V HN 0.596 nan 8.190 nan 0.000 0.452 341 H N 0.605 119.763 119.070 0.146 0.000 2.319 341 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 341 H C 2.490 177.890 175.328 0.119 0.000 1.097 341 H CA 2.118 58.262 56.048 0.160 0.000 1.285 341 H CB -0.061 29.757 29.762 0.094 0.000 1.368 341 H HN 0.201 nan 8.280 nan 0.000 0.495 342 R N -0.252 120.301 120.500 0.088 0.000 2.081 342 R HA -0.113 4.227 4.340 0.000 0.000 0.235 342 R C 2.541 178.800 176.300 -0.068 0.000 1.131 342 R CA 1.475 57.573 56.100 -0.004 0.000 0.960 342 R CB -0.356 29.969 30.300 0.041 0.000 0.856 342 R HN 0.382 nan 8.270 nan 0.000 0.436 343 L N -0.768 120.410 121.223 -0.075 0.000 2.083 343 L HA -0.186 4.154 4.340 0.000 0.000 0.209 343 L C 1.858 178.598 176.870 -0.218 0.000 1.083 343 L CA 1.115 55.860 54.840 -0.158 0.000 0.752 343 L CB -0.409 41.523 42.059 -0.212 0.000 0.899 343 L HN 0.148 nan 8.230 nan 0.000 0.433 344 Y N 0.448 120.681 120.300 -0.112 0.000 2.716 344 Y HA -0.119 4.431 4.550 0.000 0.000 0.302 344 Y C 0.728 176.535 175.900 -0.155 0.000 1.160 344 Y CA 0.399 58.420 58.100 -0.133 0.000 1.362 344 Y CB -0.460 37.918 38.460 -0.138 0.000 0.988 344 Y HN 0.321 nan 8.280 nan 0.000 0.546 345 Q N 0.687 120.452 119.800 -0.057 0.000 2.506 345 Q HA 0.381 4.721 4.340 0.000 0.000 0.242 345 Q C -0.344 175.603 176.000 -0.090 0.000 1.060 345 Q CA -0.783 54.979 55.803 -0.068 0.000 0.826 345 Q CB 1.396 30.077 28.738 -0.095 0.000 1.169 345 Q HN 0.159 nan 8.270 nan 0.000 0.521 350 G N -0.951 107.860 108.800 0.019 0.000 2.155 350 G HA2 -0.078 3.882 3.960 0.000 0.000 0.257 350 G HA3 -0.078 3.882 3.960 0.000 0.000 0.257 350 G C 1.077 176.005 174.900 0.047 0.000 0.983 350 G CA 1.960 47.079 45.100 0.030 0.000 0.676 350 G HN 1.743 nan 8.290 nan 0.000 0.528 351 K N -1.063 119.360 120.400 0.038 0.000 2.323 351 K HA 0.649 4.969 4.320 0.000 0.000 0.197 351 K C 1.291 177.938 176.600 0.078 0.000 1.043 351 K CA 1.057 57.382 56.287 0.063 0.000 0.997 351 K CB 0.144 32.650 32.500 0.009 0.000 0.807 351 K HN 1.003 nan 8.250 nan 0.000 0.497 352 L N 2.461 123.710 121.223 0.043 0.000 2.401 352 L HA 0.189 4.529 4.340 0.000 0.000 0.283 352 L C 1.148 178.081 176.870 0.106 0.000 1.151 352 L CA -0.663 54.225 54.840 0.080 0.000 0.942 352 L CB 0.006 42.065 42.059 0.001 0.000 1.283 352 L HN 0.421 nan 8.230 nan 0.000 0.442 353 C N 2.626 122.032 119.300 0.178 0.000 2.625 353 C HA 0.550 5.010 4.460 0.000 0.000 0.285 353 C C 0.562 175.572 174.990 0.032 0.000 1.279 353 C CA -0.096 58.989 59.018 0.113 0.000 1.698 353 C CB -1.758 26.073 27.740 0.152 0.000 1.821 353 C HN 0.575 nan 8.230 nan 0.000 0.600 354 V N -4.061 115.840 119.914 -0.023 0.000 3.007 354 V HA 0.804 4.924 4.120 0.000 0.000 0.311 354 V C -3.090 172.991 176.094 -0.022 0.000 1.120 354 V CA -2.457 59.790 62.300 -0.088 0.000 0.980 354 V CB 1.804 33.453 31.823 -0.291 0.000 1.033 354 V HN -0.043 nan 8.190 nan 0.000 0.429 355 P HA 0.509 nan 4.420 nan 0.000 0.276 355 P C -0.528 176.789 177.300 0.028 0.000 1.235 355 P CA 0.253 63.428 63.100 0.123 0.000 0.772 355 P CB 1.271 33.062 31.700 0.152 0.000 0.871 356 A N 4.023 126.868 122.820 0.043 0.000 2.340 356 A HA 0.745 5.065 4.320 0.000 0.000 0.331 356 A C -0.494 177.096 177.584 0.010 0.000 1.140 356 A CA -0.892 51.133 52.037 -0.021 0.000 0.801 356 A CB 0.956 19.912 19.000 -0.073 0.000 1.234 356 A HN 0.579 nan 8.150 nan 0.000 0.469 357 M N 2.571 122.152 119.600 -0.032 0.000 2.114 357 M HA 0.297 4.777 4.480 0.000 0.000 0.332 357 M C -0.437 175.860 176.300 -0.004 0.000 1.014 357 M CA -0.443 54.848 55.300 -0.016 0.000 0.956 357 M CB 0.904 33.462 32.600 -0.070 0.000 1.551 357 M HN 0.755 nan 8.290 nan 0.000 0.427 358 N N 4.573 123.281 118.700 0.014 0.000 2.415 358 N HA 0.160 4.900 4.740 0.000 0.000 0.246 358 N C 0.258 175.802 175.510 0.056 0.000 1.078 358 N CA -0.367 52.702 53.050 0.031 0.000 0.942 358 N CB 0.937 39.455 38.487 0.051 0.000 1.140 358 N HN 0.599 nan 8.380 nan 0.000 0.501 359 V N 1.567 121.511 119.914 0.050 0.000 3.650 359 V HA 0.177 4.297 4.120 0.000 0.000 0.271 359 V C 1.709 177.842 176.094 0.066 0.000 1.281 359 V CA 0.537 62.872 62.300 0.058 0.000 1.120 359 V CB -0.833 31.020 31.823 0.050 0.000 0.856 359 V HN 0.525 nan 8.190 nan 0.000 0.443 360 N N 1.990 120.732 118.700 0.069 0.000 2.104 360 N HA -0.203 4.537 4.740 0.000 0.000 0.190 360 N C 1.254 176.809 175.510 0.075 0.000 1.024 360 N CA 2.114 55.209 53.050 0.074 0.000 0.853 360 N CB -0.205 38.330 38.487 0.080 0.000 1.008 360 N HN 0.567 nan 8.380 nan 0.000 0.424 361 D N -0.260 120.188 120.400 0.080 0.000 2.358 361 D HA 0.100 4.740 4.640 0.000 0.000 0.224 361 D C -0.299 176.047 176.300 0.076 0.000 1.123 361 D CA 0.078 54.123 54.000 0.075 0.000 0.833 361 D CB 0.091 40.940 40.800 0.083 0.000 0.946 361 D HN 0.150 nan 8.370 nan 0.000 0.505 362 S N 0.034 115.781 115.700 0.078 0.000 2.563 362 S HA 0.014 4.484 4.470 0.000 0.000 0.284 362 S C 1.969 176.620 174.600 0.085 0.000 1.331 362 S CA -0.548 57.702 58.200 0.083 0.000 1.047 362 S CB 1.959 65.208 63.200 0.081 0.000 0.859 362 S HN -0.043 nan 8.310 nan 0.000 0.514 363 V N 2.954 122.922 119.914 0.090 0.000 2.307 363 V HA -0.156 3.964 4.120 0.000 0.000 0.245 363 V C 2.410 178.572 176.094 0.114 0.000 1.045 363 V CA 2.153 64.506 62.300 0.088 0.000 1.024 363 V CB -1.373 30.504 31.823 0.090 0.000 0.651 363 V HN 0.950 nan 8.190 nan 0.000 0.449 364 T N -0.431 114.207 114.554 0.140 0.000 2.708 364 T HA -0.213 4.137 4.350 0.000 0.000 0.266 364 T C 1.959 176.825 174.700 0.276 0.000 1.037 364 T CA 1.532 63.756 62.100 0.208 0.000 1.146 364 T CB -0.237 68.732 68.868 0.169 0.000 0.865 364 T HN 0.379 nan 8.240 nan 0.000 0.435 365 K N 0.693 121.198 120.400 0.176 0.000 2.044 365 K HA -0.167 4.153 4.320 0.000 0.000 0.210 365 K C 2.724 179.443 176.600 0.199 0.000 1.049 365 K CA 1.337 57.728 56.287 0.173 0.000 0.927 365 K CB -0.128 32.432 32.500 0.101 0.000 0.713 365 K HN 0.306 nan 8.250 nan 0.000 0.443 366 Q N 0.173 120.048 119.800 0.125 0.000 2.096 366 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 366 Q C 2.466 178.473 176.000 0.011 0.000 0.982 366 Q CA 2.160 58.001 55.803 0.063 0.000 0.850 366 Q CB -0.340 28.416 28.738 0.032 0.000 0.901 366 Q HN 0.381 nan 8.270 nan 0.000 0.422 367 K N 0.519 120.915 120.400 -0.007 0.000 2.074 367 K HA -0.186 4.134 4.320 0.000 0.000 0.209 367 K C 1.801 178.230 176.600 -0.286 0.000 1.048 367 K CA 1.897 58.047 56.287 -0.228 0.000 0.926 367 K CB -1.066 31.318 32.500 -0.194 0.000 0.713 367 K HN 0.183 nan 8.250 nan 0.000 0.444 368 F N 1.398 121.421 119.950 0.122 0.000 2.179 368 F HA 0.024 4.551 4.527 0.000 0.000 0.292 368 F C 2.281 178.145 175.800 0.106 0.000 1.089 368 F CA 1.033 59.162 58.000 0.215 0.000 1.295 368 F CB -0.008 39.129 39.000 0.228 0.000 1.041 368 F HN 0.176 nan 8.300 nan 0.000 0.487 369 D N -0.016 120.526 120.400 0.236 0.000 2.144 369 D HA -0.133 4.507 4.640 0.000 0.000 0.199 369 D C 1.655 177.990 176.300 0.058 0.000 0.984 369 D CA 1.107 55.188 54.000 0.137 0.000 0.834 369 D CB -0.351 40.515 40.800 0.110 0.000 0.955 369 D HN 0.211 nan 8.370 nan 0.000 0.465 370 N N 0.001 118.697 118.700 -0.007 0.000 2.288 370 N HA -0.004 4.736 4.740 0.000 0.000 0.199 370 N C 1.744 177.186 175.510 -0.114 0.000 1.043 370 N CA 0.069 53.081 53.050 -0.064 0.000 0.947 370 N CB -0.898 37.531 38.487 -0.096 0.000 1.140 370 N HN 0.054 nan 8.380 nan 0.000 0.490 371 L N 0.418 121.496 121.223 -0.241 0.000 1.988 371 L HA -0.076 4.264 4.340 0.000 0.000 0.207 371 L C 2.065 178.816 176.870 -0.198 0.000 1.071 371 L CA 1.693 56.347 54.840 -0.310 0.000 0.744 371 L CB -0.935 40.788 42.059 -0.559 0.000 0.893 371 L HN 0.177 nan 8.230 nan 0.000 0.433 372 Y N -1.117 119.112 120.300 -0.118 0.000 2.242 372 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 372 Y C 2.786 178.687 175.900 0.002 0.000 1.137 372 Y CA 1.015 59.056 58.100 -0.099 0.000 1.181 372 Y CB -1.533 36.798 38.460 -0.216 0.000 0.989 372 Y HN 0.287 nan 8.280 nan 0.000 0.527 373 C N -1.350 118.062 119.300 0.187 0.000 2.446 373 C HA -0.167 4.293 4.460 0.000 0.000 0.277 373 C C 2.932 177.968 174.990 0.077 0.000 1.275 373 C CA 0.895 60.000 59.018 0.146 0.000 1.727 373 C CB -1.284 26.544 27.740 0.146 0.000 2.010 373 C HN 0.652 nan 8.230 nan 0.000 0.486 374 C N 0.086 119.407 119.300 0.035 0.000 2.446 374 C HA -0.088 4.372 4.460 0.000 0.000 0.277 374 C C 2.874 177.860 174.990 -0.007 0.000 1.275 374 C CA 0.816 59.837 59.018 0.005 0.000 1.727 374 C CB -1.426 26.299 27.740 -0.025 0.000 2.010 374 C HN 0.623 nan 8.230 nan 0.000 0.486 375 R N 1.367 121.863 120.500 -0.006 0.000 2.096 375 R HA -0.204 4.136 4.340 0.000 0.000 0.240 375 R C 1.953 178.246 176.300 -0.011 0.000 1.139 375 R CA 2.017 58.110 56.100 -0.013 0.000 0.952 375 R CB -0.324 29.987 30.300 0.018 0.000 0.854 375 R HN 0.641 nan 8.270 nan 0.000 0.436 376 E N -0.355 119.859 120.200 0.023 0.000 2.076 376 E HA -0.063 4.287 4.350 0.000 0.000 0.190 376 E C 2.159 178.772 176.600 0.022 0.000 0.979 376 E CA 1.165 57.579 56.400 0.023 0.000 0.807 376 E CB 0.022 29.752 29.700 0.050 0.000 0.761 376 E HN 0.296 nan 8.360 nan 0.000 0.454 377 S N 1.267 116.986 115.700 0.031 0.000 2.359 377 S HA -0.183 4.287 4.470 0.000 0.000 0.224 377 S C 2.029 176.645 174.600 0.027 0.000 1.035 377 S CA 0.882 59.102 58.200 0.034 0.000 1.018 377 S CB -0.228 62.992 63.200 0.033 0.000 0.876 377 S HN 0.157 nan 8.310 nan 0.000 0.448 378 I N 1.984 122.556 120.570 0.004 0.000 2.208 378 I HA -0.132 4.038 4.170 0.000 0.000 0.245 378 I C 1.826 177.952 176.117 0.015 0.000 1.097 378 I CA 1.317 62.616 61.300 -0.002 0.000 1.363 378 I CB -0.473 37.504 38.000 -0.038 0.000 1.051 378 I HN 0.250 nan 8.210 nan 0.000 0.413 379 L N -0.430 120.776 121.223 -0.028 0.000 2.072 379 L HA -0.151 4.189 4.340 0.000 0.000 0.205 379 L C 2.273 179.266 176.870 0.205 0.000 1.079 379 L CA 1.587 56.438 54.840 0.018 0.000 0.752 379 L CB -0.925 41.051 42.059 -0.139 0.000 0.906 379 L HN 0.222 nan 8.230 nan 0.000 0.436 380 D N 0.438 120.904 120.400 0.111 0.000 2.097 380 D HA -0.151 4.489 4.640 0.000 0.000 0.195 380 D C 2.148 178.506 176.300 0.096 0.000 0.989 380 D CA 1.567 55.629 54.000 0.102 0.000 0.827 380 D CB -0.107 40.733 40.800 0.068 0.000 0.966 380 D HN 0.193 nan 8.370 nan 0.000 0.456 381 G N 0.052 108.901 108.800 0.083 0.000 2.408 381 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 381 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 381 G C 1.812 176.763 174.900 0.084 0.000 1.150 381 G CA 0.548 45.690 45.100 0.069 0.000 0.776 381 G HN 0.337 nan 8.290 nan 0.000 0.542 382 L N -0.108 121.193 121.223 0.129 0.000 2.056 382 L HA -0.007 4.333 4.340 0.000 0.000 0.207 382 L C 2.976 179.905 176.870 0.100 0.000 1.078 382 L CA 0.853 55.781 54.840 0.146 0.000 0.749 382 L CB -0.260 41.964 42.059 0.276 0.000 0.901 382 L HN 0.030 nan 8.230 nan 0.000 0.433 383 K N 0.217 120.693 120.400 0.127 0.000 2.032 383 K HA -0.228 4.092 4.320 0.000 0.000 0.209 383 K C 2.213 178.828 176.600 0.025 0.000 1.048 383 K CA 1.418 57.728 56.287 0.039 0.000 0.927 383 K CB -0.312 32.233 32.500 0.077 0.000 0.712 383 K HN 0.111 nan 8.250 nan 0.000 0.441 384 R N 0.747 121.274 120.500 0.045 0.000 2.083 384 R HA -0.112 4.228 4.340 0.000 0.000 0.237 384 R C 2.232 178.545 176.300 0.022 0.000 1.137 384 R CA 2.404 58.523 56.100 0.031 0.000 0.951 384 R CB -0.532 29.789 30.300 0.035 0.000 0.851 384 R HN 0.409 nan 8.270 nan 0.000 0.434 385 T N -4.409 110.162 114.554 0.029 0.000 3.035 385 T HA -0.003 4.347 4.350 0.000 0.000 0.259 385 T C 1.539 176.254 174.700 0.025 0.000 1.078 385 T CA 1.055 63.172 62.100 0.027 0.000 1.132 385 T CB 0.124 69.014 68.868 0.037 0.000 0.900 385 T HN 0.414 nan 8.240 nan 0.000 0.480 386 T N -2.085 112.478 114.554 0.015 0.000 3.041 386 T HA 0.189 4.539 4.350 0.000 0.000 0.276 386 T C 0.169 174.853 174.700 -0.026 0.000 0.948 386 T CA 0.258 62.362 62.100 0.006 0.000 0.885 386 T CB 0.032 68.905 68.868 0.007 0.000 1.175 386 T HN 0.189 nan 8.240 nan 0.000 0.529 387 D N 1.996 122.371 120.400 -0.041 0.000 2.882 387 D HA -0.172 4.468 4.640 0.000 0.000 0.229 387 D C 0.472 176.694 176.300 -0.130 0.000 1.167 387 D CA 1.162 55.120 54.000 -0.071 0.000 0.759 387 D CB -1.992 38.782 40.800 -0.044 0.000 1.088 387 D HN 0.779 nan 8.370 nan 0.000 0.425 388 M N -1.503 117.987 119.600 -0.184 0.000 2.198 388 M HA 0.362 4.842 4.480 0.000 0.000 0.315 388 M C 0.765 176.811 176.300 -0.423 0.000 1.134 388 M CA -0.398 54.753 55.300 -0.248 0.000 1.171 388 M CB 0.743 33.209 32.600 -0.223 0.000 1.413 388 M HN 0.111 nan 8.290 nan 0.000 0.467 389 M N 0.510 119.910 119.600 -0.334 0.000 2.409 389 M HA 0.444 4.924 4.480 0.000 0.000 0.329 389 M C -1.179 174.904 176.300 -0.362 0.000 1.180 389 M CA -0.443 54.630 55.300 -0.377 0.000 1.053 389 M CB 1.035 33.539 32.600 -0.160 0.000 1.586 389 M HN 0.739 nan 8.290 nan 0.000 0.461 390 F N 0.761 120.712 119.950 0.001 0.000 2.530 390 F HA 0.313 4.840 4.527 -0.000 0.000 0.292 390 F C 1.766 177.563 175.800 -0.005 0.000 1.109 390 F CA -0.022 57.977 58.000 -0.001 0.000 1.450 390 F CB -0.597 38.404 39.000 0.001 0.000 1.114 390 F HN 0.828 nan 8.300 nan 0.000 0.560 391 G N -0.207 108.682 108.800 0.148 0.000 2.272 391 G HA2 0.343 4.303 3.960 0.000 0.000 0.247 391 G HA3 0.343 4.303 3.960 0.000 0.000 0.247 391 G C 1.195 176.127 174.900 0.054 0.000 1.272 391 G CA 0.268 45.420 45.100 0.088 0.000 0.921 391 G HN 0.725 nan 8.290 nan 0.000 0.495 392 G N 1.568 110.394 108.800 0.043 0.000 2.184 392 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 392 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 392 G C 0.670 175.585 174.900 0.026 0.000 0.975 392 G CA 0.536 45.652 45.100 0.026 0.000 0.642 392 G HN 0.735 nan 8.290 nan 0.000 0.536 393 K N 0.997 121.422 120.400 0.042 0.000 2.412 393 K HA 0.214 4.534 4.320 0.000 0.000 0.281 393 K C 0.673 177.278 176.600 0.009 0.000 1.027 393 K CA 0.143 56.454 56.287 0.040 0.000 0.989 393 K CB 0.616 33.164 32.500 0.079 0.000 0.935 393 K HN 0.539 nan 8.250 nan 0.000 0.475 394 Q N 1.849 121.659 119.800 0.017 0.000 2.296 394 Q HA 0.288 4.628 4.340 0.000 0.000 0.257 394 Q C -0.622 175.385 176.000 0.012 0.000 0.942 394 Q CA -0.488 55.315 55.803 -0.001 0.000 0.939 394 Q CB 1.364 30.182 28.738 0.135 0.000 1.198 394 Q HN 0.202 nan 8.270 nan 0.000 0.429 395 V N 3.100 122.969 119.914 -0.075 0.000 2.540 395 V HA 0.383 4.503 4.120 0.000 0.000 0.302 395 V C -0.648 175.450 176.094 0.008 0.000 1.035 395 V CA -0.845 61.443 62.300 -0.020 0.000 0.873 395 V CB 2.005 33.804 31.823 -0.039 0.000 0.992 395 V HN 0.490 nan 8.190 nan 0.000 0.428 396 V N 6.248 126.207 119.914 0.075 0.000 2.398 396 V HA 0.606 4.726 4.120 0.000 0.000 0.286 396 V C -0.531 175.570 176.094 0.012 0.000 1.026 396 V CA -0.181 62.172 62.300 0.088 0.000 0.868 396 V CB 1.928 33.818 31.823 0.112 0.000 0.982 396 V HN 0.657 nan 8.190 nan 0.000 0.443 397 V N 6.586 126.491 119.914 -0.016 0.000 2.370 397 V HA 0.352 4.472 4.120 0.000 0.000 0.283 397 V C -0.037 176.046 176.094 -0.018 0.000 1.023 397 V CA -0.574 61.706 62.300 -0.033 0.000 0.857 397 V CB 1.327 33.107 31.823 -0.073 0.000 0.985 397 V HN 0.978 nan 8.190 nan 0.000 0.443 398 C N 4.512 123.804 119.300 -0.013 0.000 2.281 398 C HA 0.820 5.280 4.460 0.000 0.000 0.336 398 C C 0.903 175.897 174.990 0.006 0.000 1.217 398 C CA -0.246 58.767 59.018 -0.008 0.000 1.730 398 C CB -0.794 26.935 27.740 -0.019 0.000 2.338 398 C HN 1.360 nan 8.230 nan 0.000 0.521 399 G N 2.367 111.182 108.800 0.026 0.000 2.911 399 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 399 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 399 G C -1.203 173.753 174.900 0.093 0.000 1.136 399 G CA -0.664 44.460 45.100 0.040 0.000 0.764 399 G HN 0.791 nan 8.290 nan 0.000 0.626 400 Y N 2.436 122.696 120.300 -0.066 0.000 2.577 400 Y HA 0.525 5.075 4.550 0.000 0.000 0.307 400 Y C 1.176 177.040 175.900 -0.059 0.000 0.940 400 Y CA 0.278 58.331 58.100 -0.077 0.000 1.132 400 Y CB 0.166 38.584 38.460 -0.070 0.000 1.184 400 Y HN 0.981 nan 8.280 nan 0.000 0.611 401 G N 0.093 108.814 108.800 -0.131 0.000 2.494 401 G HA2 0.075 4.035 3.960 0.000 0.000 0.270 401 G HA3 0.075 4.035 3.960 0.000 0.000 0.270 401 G C 0.729 175.469 174.900 -0.266 0.000 1.423 401 G CA -0.191 44.809 45.100 -0.167 0.000 1.055 401 G HN 0.256 nan 8.290 nan 0.000 0.536 402 E N -0.978 119.099 120.200 -0.205 0.000 2.085 402 E HA -0.142 4.208 4.350 0.000 0.000 0.194 402 E C 2.825 179.295 176.600 -0.216 0.000 0.994 402 E CA 0.906 57.170 56.400 -0.226 0.000 0.801 402 E CB -0.617 28.973 29.700 -0.183 0.000 0.743 402 E HN 0.187 nan 8.360 nan 0.000 0.453 403 V N 0.910 120.730 119.914 -0.157 0.000 2.261 403 V HA -0.207 3.913 4.120 0.000 0.000 0.246 403 V C 2.457 178.467 176.094 -0.140 0.000 1.047 403 V CA 2.100 64.328 62.300 -0.120 0.000 1.015 403 V CB -1.190 30.591 31.823 -0.069 0.000 0.642 403 V HN 0.344 nan 8.190 nan 0.000 0.446 404 G N -0.455 108.253 108.800 -0.153 0.000 2.446 404 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 404 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 404 G C 1.648 176.402 174.900 -0.243 0.000 1.168 404 G CA 1.041 46.055 45.100 -0.144 0.000 0.771 404 G HN 0.467 nan 8.290 nan 0.000 0.551 405 K N 0.057 120.157 120.400 -0.501 0.000 2.059 405 K HA -0.119 4.201 4.320 0.000 0.000 0.212 405 K C 2.745 179.193 176.600 -0.253 0.000 1.050 405 K CA 1.245 57.171 56.287 -0.601 0.000 0.927 405 K CB -0.525 31.582 32.500 -0.654 0.000 0.714 405 K HN 0.293 nan 8.250 nan 0.000 0.447 406 G N 0.702 109.376 108.800 -0.210 0.000 2.418 406 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 406 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 406 G C 1.632 176.473 174.900 -0.098 0.000 1.158 406 G CA 1.009 46.030 45.100 -0.132 0.000 0.771 406 G HN 0.335 nan 8.290 nan 0.000 0.545 407 C N 0.077 119.313 119.300 -0.108 0.000 2.446 407 C HA -0.042 4.418 4.460 0.000 0.000 0.277 407 C C 3.138 178.064 174.990 -0.106 0.000 1.275 407 C CA 0.657 59.618 59.018 -0.095 0.000 1.727 407 C CB -1.188 26.503 27.740 -0.082 0.000 2.010 407 C HN 0.597 nan 8.230 nan 0.000 0.486 408 C N 0.975 120.193 119.300 -0.138 0.000 2.429 408 C HA -0.080 4.380 4.460 0.000 0.000 0.277 408 C C 3.119 178.117 174.990 0.013 0.000 1.262 408 C CA 1.350 60.248 59.018 -0.201 0.000 1.733 408 C CB -1.515 25.891 27.740 -0.558 0.000 2.010 408 C HN 0.712 nan 8.230 nan 0.000 0.483 409 A N 0.398 123.253 122.820 0.059 0.000 1.898 409 A HA 0.130 4.450 4.320 0.000 0.000 0.216 409 A C 2.358 179.963 177.584 0.035 0.000 1.181 409 A CA 1.944 54.054 52.037 0.122 0.000 0.620 409 A CB -0.869 18.179 19.000 0.080 0.000 0.819 409 A HN 0.557 nan 8.150 nan 0.000 0.442 410 A N -0.253 122.547 122.820 -0.033 0.000 1.877 410 A HA -0.039 4.281 4.320 0.000 0.000 0.216 410 A C 2.193 179.683 177.584 -0.156 0.000 1.186 410 A CA 1.542 53.522 52.037 -0.096 0.000 0.620 410 A CB -0.602 18.323 19.000 -0.125 0.000 0.822 410 A HN 0.455 nan 8.150 nan 0.000 0.443 411 L N -0.795 120.339 121.223 -0.149 0.000 2.056 411 L HA -0.159 4.181 4.340 0.000 0.000 0.207 411 L C 2.621 179.456 176.870 -0.058 0.000 1.078 411 L CA 1.779 56.516 54.840 -0.172 0.000 0.749 411 L CB -0.386 41.600 42.059 -0.122 0.000 0.901 411 L HN 0.457 nan 8.230 nan 0.000 0.433 412 K N 0.468 120.891 120.400 0.038 0.000 2.044 412 K HA -0.253 4.067 4.320 0.000 0.000 0.210 412 K C 2.076 178.689 176.600 0.021 0.000 1.049 412 K CA 1.692 58.029 56.287 0.082 0.000 0.927 412 K CB -0.171 32.453 32.500 0.207 0.000 0.713 412 K HN 0.288 nan 8.250 nan 0.000 0.443 413 A N 0.643 123.465 122.820 0.005 0.000 2.019 413 A HA -0.119 4.201 4.320 0.000 0.000 0.219 413 A C 1.799 179.376 177.584 -0.013 0.000 1.164 413 A CA 1.361 53.392 52.037 -0.009 0.000 0.644 413 A CB -0.254 18.737 19.000 -0.015 0.000 0.805 413 A HN 0.327 nan 8.150 nan 0.000 0.449 414 M N -1.217 118.361 119.600 -0.037 0.000 2.568 414 M HA 0.179 4.659 4.480 0.000 0.000 0.226 414 M C 1.349 177.694 176.300 0.076 0.000 1.148 414 M CA 0.802 56.112 55.300 0.016 0.000 1.007 414 M CB -0.706 31.849 32.600 -0.074 0.000 1.651 414 M HN 0.744 nan 8.290 nan 0.000 0.488 415 G N 0.412 109.237 108.800 0.041 0.000 2.157 415 G HA2 -0.200 3.760 3.960 0.000 0.000 0.239 415 G HA3 -0.200 3.760 3.960 0.000 0.000 0.239 415 G C 0.121 175.049 174.900 0.047 0.000 0.982 415 G CA 0.252 45.379 45.100 0.045 0.000 0.650 415 G HN 0.466 nan 8.290 nan 0.000 0.527 416 S N -0.242 115.486 115.700 0.047 0.000 2.592 416 S HA 0.652 5.122 4.470 0.000 0.000 0.271 416 S C 0.311 174.899 174.600 -0.020 0.000 1.326 416 S CA -0.179 58.037 58.200 0.028 0.000 1.024 416 S CB 1.341 64.561 63.200 0.033 0.000 0.921 416 S HN 0.364 nan 8.310 nan 0.000 0.527 417 I N 2.264 122.786 120.570 -0.079 0.000 2.304 417 I HA 0.279 4.449 4.170 0.000 0.000 0.291 417 I C -0.584 175.314 176.117 -0.364 0.000 1.018 417 I CA -0.107 61.083 61.300 -0.183 0.000 1.260 417 I CB 0.924 38.810 38.000 -0.191 0.000 1.390 417 I HN 0.228 nan 8.210 nan 0.000 0.475 418 V N 7.425 127.182 119.914 -0.262 0.000 2.384 418 V HA 0.403 4.523 4.120 0.000 0.000 0.287 418 V C -0.686 175.271 176.094 -0.227 0.000 1.020 418 V CA -0.769 61.400 62.300 -0.219 0.000 0.850 418 V CB 0.899 32.724 31.823 0.004 0.000 0.987 418 V HN 0.380 nan 8.190 nan 0.000 0.436 419 Y N 3.253 123.577 120.300 0.040 0.000 2.387 419 Y HA 0.753 5.303 4.550 0.000 0.000 0.330 419 Y C 0.104 175.963 175.900 -0.067 0.000 1.133 419 Y CA -1.199 56.906 58.100 0.009 0.000 1.152 419 Y CB 1.681 40.141 38.460 -0.001 0.000 1.215 419 Y HN 0.339 nan 8.280 nan 0.000 0.466 420 V N 1.630 121.586 119.914 0.069 0.000 2.735 420 V HA 0.626 4.746 4.120 0.000 0.000 0.310 420 V C -0.306 175.776 176.094 -0.020 0.000 1.061 420 V CA -0.943 61.324 62.300 -0.055 0.000 0.913 420 V CB 2.166 33.841 31.823 -0.247 0.000 1.005 420 V HN 0.894 nan 8.190 nan 0.000 0.428 421 T N 0.655 115.198 114.554 -0.018 0.000 2.856 421 T HA 0.829 5.179 4.350 0.000 0.000 0.283 421 T C -0.878 173.821 174.700 -0.002 0.000 1.008 421 T CA -0.606 61.486 62.100 -0.014 0.000 0.997 421 T CB 2.329 71.185 68.868 -0.019 0.000 0.992 421 T HN 0.604 nan 8.240 nan 0.000 0.454 422 E N 1.399 121.599 120.200 0.000 0.000 2.372 422 E HA 0.304 4.654 4.350 0.000 0.000 0.279 422 E C 0.334 176.940 176.600 0.010 0.000 0.946 422 E CA -0.585 55.825 56.400 0.015 0.000 0.769 422 E CB 2.039 31.755 29.700 0.027 0.000 1.230 422 E HN 0.793 nan 8.360 nan 0.000 0.442 423 I N -1.748 118.830 120.570 0.013 0.000 3.645 423 I HA 0.263 4.433 4.170 0.000 0.000 0.300 423 I C 0.616 176.739 176.117 0.011 0.000 1.260 423 I CA 0.292 61.598 61.300 0.010 0.000 1.365 423 I CB 0.308 38.313 38.000 0.008 0.000 1.077 423 I HN 0.087 nan 8.210 nan 0.000 0.439 424 D N 2.779 123.189 120.400 0.016 0.000 2.329 424 D HA 0.264 4.904 4.640 0.000 0.000 0.232 424 D C -1.701 174.612 176.300 0.021 0.000 1.088 424 D CA -2.543 51.467 54.000 0.017 0.000 0.835 424 D CB 1.940 42.752 40.800 0.019 0.000 1.078 424 D HN -0.007 nan 8.370 nan 0.000 0.495 425 P HA -0.029 nan 4.420 nan 0.000 0.223 425 P C 1.703 179.016 177.300 0.021 0.000 1.151 425 P CA 0.521 63.630 63.100 0.014 0.000 0.787 425 P CB 0.631 32.337 31.700 0.009 0.000 0.788 426 I N -0.476 120.109 120.570 0.025 0.000 2.233 426 I HA -0.202 3.968 4.170 0.000 0.000 0.243 426 I C 2.497 178.647 176.117 0.054 0.000 1.093 426 I CA 1.219 62.538 61.300 0.032 0.000 1.380 426 I CB -0.827 37.188 38.000 0.025 0.000 1.067 426 I HN 0.010 nan 8.210 nan 0.000 0.413 427 C N 0.871 120.212 119.300 0.068 0.000 2.429 427 C HA -0.106 4.354 4.460 0.000 0.000 0.277 427 C C 3.206 178.271 174.990 0.126 0.000 1.262 427 C CA 0.704 59.800 59.018 0.130 0.000 1.733 427 C CB -1.310 26.510 27.740 0.132 0.000 2.010 427 C HN 0.592 nan 8.230 nan 0.000 0.483 428 A N 0.552 123.403 122.820 0.053 0.000 1.892 428 A HA -0.220 4.100 4.320 0.000 0.000 0.218 428 A C 2.059 179.633 177.584 -0.017 0.000 1.188 428 A CA 2.034 54.067 52.037 -0.005 0.000 0.631 428 A CB -0.805 18.193 19.000 -0.003 0.000 0.822 428 A HN 0.485 nan 8.150 nan 0.000 0.447 429 L N -0.044 121.187 121.223 0.012 0.000 2.042 429 L HA -0.223 4.117 4.340 0.000 0.000 0.210 429 L C 2.537 179.423 176.870 0.026 0.000 1.076 429 L CA 2.386 57.234 54.840 0.013 0.000 0.749 429 L CB -0.819 41.252 42.059 0.020 0.000 0.893 429 L HN 0.548 nan 8.230 nan 0.000 0.432 430 Q N -1.030 118.811 119.800 0.069 0.000 2.124 430 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 430 Q C 2.264 178.331 176.000 0.112 0.000 0.977 430 Q CA 1.479 57.362 55.803 0.133 0.000 0.850 430 Q CB -0.375 28.507 28.738 0.240 0.000 0.901 430 Q HN 0.668 nan 8.270 nan 0.000 0.429 431 A N 0.681 123.424 122.820 -0.128 0.000 1.883 431 A HA -0.227 4.093 4.320 0.000 0.000 0.217 431 A C 2.374 179.915 177.584 -0.071 0.000 1.186 431 A CA 1.494 53.238 52.037 -0.490 0.000 0.624 431 A CB -1.111 17.379 19.000 -0.850 0.000 0.822 431 A HN 0.516 nan 8.150 nan 0.000 0.444 432 C N -0.788 118.478 119.300 -0.055 0.000 2.393 432 C HA -0.174 4.286 4.460 0.000 0.000 0.276 432 C C 2.839 177.812 174.990 -0.028 0.000 1.215 432 C CA 1.473 60.476 59.018 -0.025 0.000 1.743 432 C CB -1.115 26.614 27.740 -0.019 0.000 2.044 432 C HN 0.585 nan 8.230 nan 0.000 0.464 433 M N 0.598 120.196 119.600 -0.004 0.000 2.374 433 M HA -0.068 4.412 4.480 0.000 0.000 0.264 433 M C 1.083 177.377 176.300 -0.011 0.000 1.067 433 M CA 1.432 56.731 55.300 -0.002 0.000 1.103 433 M CB -1.252 31.362 32.600 0.022 0.000 1.402 433 M HN 0.379 nan 8.290 nan 0.000 0.444 434 D N -0.174 120.236 120.400 0.016 0.000 2.340 434 D HA 0.216 4.856 4.640 0.000 0.000 0.220 434 D C 1.313 177.424 176.300 -0.315 0.000 1.039 434 D CA 0.687 54.684 54.000 -0.005 0.000 0.866 434 D CB 0.128 41.105 40.800 0.295 0.000 0.913 434 D HN 0.508 nan 8.370 nan 0.000 0.523 435 G N 0.261 108.868 108.800 -0.322 0.000 2.131 435 G HA2 -0.227 3.733 3.960 0.000 0.000 0.201 435 G HA3 -0.227 3.733 3.960 0.000 0.000 0.201 435 G C -0.186 174.324 174.900 -0.651 0.000 1.000 435 G CA -0.591 44.234 45.100 -0.458 0.000 0.680 435 G HN 0.187 nan 8.290 nan 0.000 0.514 436 F N 0.691 120.592 119.950 -0.082 0.000 2.480 436 F HA 0.703 5.230 4.527 -0.000 0.000 0.329 436 F C 0.880 176.648 175.800 -0.054 0.000 1.091 436 F CA -1.376 56.572 58.000 -0.086 0.000 0.972 436 F CB 1.084 39.990 39.000 -0.157 0.000 1.150 436 F HN -0.156 nan 8.300 nan 0.000 0.467 437 R N 2.642 123.260 120.500 0.198 0.000 2.489 437 R HA 0.200 4.540 4.340 0.000 0.000 0.287 437 R C -0.650 175.730 176.300 0.134 0.000 1.053 437 R CA -0.334 55.863 56.100 0.162 0.000 1.036 437 R CB 0.662 31.097 30.300 0.226 0.000 0.966 437 R HN 0.513 nan 8.270 nan 0.000 0.432 438 L N 5.364 126.618 121.223 0.052 0.000 2.262 438 L HA 0.329 4.669 4.340 0.000 0.000 0.288 438 L C -0.458 176.412 176.870 -0.001 0.000 1.035 438 L CA -0.532 54.314 54.840 0.010 0.000 0.820 438 L CB 1.167 43.214 42.059 -0.020 0.000 1.204 438 L HN 0.386 nan 8.230 nan 0.000 0.424 439 V N 2.573 122.483 119.914 -0.006 0.000 3.001 439 V HA 0.592 4.712 4.120 0.000 0.000 0.314 439 V C -0.166 175.908 176.094 -0.032 0.000 1.099 439 V CA -1.234 61.044 62.300 -0.037 0.000 0.989 439 V CB 2.050 33.818 31.823 -0.091 0.000 1.040 439 V HN 0.660 nan 8.190 nan 0.000 0.434 440 K N 1.238 121.617 120.400 -0.035 0.000 2.218 440 K HA 0.345 4.665 4.320 0.000 0.000 0.276 440 K C 0.659 177.237 176.600 -0.037 0.000 1.022 440 K CA -0.566 55.708 56.287 -0.023 0.000 0.946 440 K CB 1.474 33.969 32.500 -0.007 0.000 1.000 440 K HN 0.693 nan 8.250 nan 0.000 0.468 441 L N 3.262 124.459 121.223 -0.044 0.000 2.051 441 L HA -0.287 4.053 4.340 0.000 0.000 0.214 441 L C 1.397 178.245 176.870 -0.038 0.000 1.076 441 L CA 1.969 56.757 54.840 -0.088 0.000 0.758 441 L CB -0.520 41.397 42.059 -0.237 0.000 0.890 441 L HN 0.656 nan 8.230 nan 0.000 0.433 442 N N -0.130 118.595 118.700 0.041 0.000 2.364 442 N HA -0.169 4.571 4.740 0.000 0.000 0.183 442 N C 1.617 177.123 175.510 -0.006 0.000 1.022 442 N CA 1.170 54.257 53.050 0.063 0.000 0.883 442 N CB -0.116 38.417 38.487 0.078 0.000 0.965 442 N HN 0.599 nan 8.380 nan 0.000 0.438 443 E N -0.127 120.048 120.200 -0.042 0.000 2.204 443 E HA -0.080 4.270 4.350 0.000 0.000 0.194 443 E C 1.431 177.954 176.600 -0.128 0.000 0.989 443 E CA 0.976 57.327 56.400 -0.083 0.000 0.824 443 E CB 0.288 29.926 29.700 -0.103 0.000 0.756 443 E HN 0.326 nan 8.360 nan 0.000 0.477 444 V N -2.253 117.580 119.914 -0.135 0.000 3.432 444 V HA 0.144 4.264 4.120 0.000 0.000 0.298 444 V C 1.637 177.693 176.094 -0.063 0.000 1.464 444 V CA -0.245 61.958 62.300 -0.162 0.000 1.046 444 V CB 0.208 31.846 31.823 -0.308 0.000 0.887 444 V HN 0.009 nan 8.190 nan 0.000 0.441 445 I N 1.868 122.416 120.570 -0.036 0.000 2.361 445 I HA -0.069 4.101 4.170 0.000 0.000 0.251 445 I C 2.465 178.573 176.117 -0.016 0.000 1.133 445 I CA 1.727 63.021 61.300 -0.010 0.000 1.413 445 I CB -0.281 37.744 38.000 0.043 0.000 1.073 445 I HN 0.248 nan 8.210 nan 0.000 0.424 446 R N -0.208 120.275 120.500 -0.028 0.000 2.276 446 R HA -0.048 4.292 4.340 0.000 0.000 0.203 446 R C 1.758 178.037 176.300 -0.035 0.000 1.017 446 R CA 1.142 57.217 56.100 -0.041 0.000 1.010 446 R CB -0.121 30.152 30.300 -0.044 0.000 0.900 446 R HN 0.639 nan 8.270 nan 0.000 0.469 447 Q N 0.151 119.939 119.800 -0.020 0.000 2.245 447 Q HA 0.096 4.436 4.340 0.000 0.000 0.236 447 Q C 0.505 176.528 176.000 0.038 0.000 0.842 447 Q CA -0.070 55.735 55.803 0.002 0.000 0.945 447 Q CB 0.435 29.175 28.738 0.003 0.000 1.122 447 Q HN 0.096 nan 8.270 nan 0.000 0.506 448 V N 0.114 120.057 119.914 0.049 0.000 2.924 448 V HA 0.115 4.235 4.120 0.000 0.000 0.305 448 V C 0.314 176.430 176.094 0.038 0.000 1.073 448 V CA -0.116 62.234 62.300 0.082 0.000 1.098 448 V CB 1.146 33.028 31.823 0.097 0.000 1.000 448 V HN 0.089 nan 8.190 nan 0.000 0.484 449 D N 1.929 122.354 120.400 0.041 0.000 2.338 449 D HA 0.284 4.924 4.640 0.000 0.000 0.208 449 D C 0.411 176.723 176.300 0.019 0.000 0.997 449 D CA 1.055 55.067 54.000 0.019 0.000 0.880 449 D CB 0.744 41.557 40.800 0.022 0.000 0.980 449 D HN 0.601 nan 8.370 nan 0.000 0.509 450 I N 0.862 121.451 120.570 0.032 0.000 2.656 450 I HA 0.240 4.410 4.170 0.000 0.000 0.292 450 I C -0.959 175.175 176.117 0.027 0.000 1.144 450 I CA -0.928 60.390 61.300 0.031 0.000 1.038 450 I CB 3.148 41.176 38.000 0.046 0.000 1.244 450 I HN -0.414 nan 8.210 nan 0.000 0.420 451 V N 6.606 126.531 119.914 0.018 0.000 2.448 451 V HA 0.538 4.658 4.120 0.000 0.000 0.295 451 V C -0.258 175.841 176.094 0.008 0.000 1.025 451 V CA -0.407 61.899 62.300 0.009 0.000 0.859 451 V CB 1.950 33.772 31.823 -0.002 0.000 0.988 451 V HN 0.466 nan 8.190 nan 0.000 0.431 452 I N 4.017 124.588 120.570 0.002 0.000 2.447 452 I HA 0.418 4.588 4.170 0.000 0.000 0.287 452 I C 0.229 176.345 176.117 -0.002 0.000 1.023 452 I CA -0.474 60.827 61.300 0.002 0.000 1.083 452 I CB 2.337 40.334 38.000 -0.005 0.000 1.245 452 I HN 0.666 nan 8.210 nan 0.000 0.434 453 T N 1.438 115.997 114.554 0.008 0.000 2.771 453 T HA 0.380 4.730 4.350 0.000 0.000 0.291 453 T C -0.033 174.680 174.700 0.020 0.000 0.954 453 T CA -0.523 61.586 62.100 0.015 0.000 1.045 453 T CB 0.803 69.689 68.868 0.030 0.000 0.917 453 T HN 0.715 nan 8.240 nan 0.000 0.484 454 C N 3.381 122.689 119.300 0.013 0.000 3.025 454 C HA 0.353 4.813 4.460 0.000 0.000 0.240 454 C C 1.919 176.909 174.990 -0.000 0.000 2.061 454 C CA -0.170 58.851 59.018 0.005 0.000 1.571 454 C CB -1.474 26.254 27.740 -0.020 0.000 3.075 454 C HN 1.104 nan 8.230 nan 0.000 0.479 455 T N -3.404 111.158 114.554 0.013 0.000 3.000 455 T HA 0.323 4.673 4.350 0.000 0.000 0.248 455 T C 1.709 176.376 174.700 -0.054 0.000 1.034 455 T CA 1.263 63.357 62.100 -0.009 0.000 1.060 455 T CB 0.061 68.932 68.868 0.006 0.000 0.983 455 T HN 1.143 nan 8.240 nan 0.000 0.482 456 G N 1.701 110.459 108.800 -0.069 0.000 2.153 456 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 456 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 456 G C -0.046 174.595 174.900 -0.432 0.000 0.994 456 G CA 0.305 45.196 45.100 -0.348 0.000 0.698 456 G HN 0.817 nan 8.290 nan 0.000 0.521 457 N N 0.189 118.831 118.700 -0.097 0.000 2.457 457 N HA 0.669 5.409 4.740 0.000 0.000 0.290 457 N C 0.029 175.632 175.510 0.156 0.000 1.232 457 N CA -0.436 52.612 53.050 -0.002 0.000 0.852 457 N CB 1.208 39.696 38.487 0.002 0.000 1.313 457 N HN 0.559 nan 8.380 nan 0.000 0.522 458 K N 0.115 120.591 120.400 0.126 0.000 2.221 458 K HA 0.504 4.824 4.320 0.000 0.000 0.243 458 K C -0.504 176.149 176.600 0.089 0.000 0.968 458 K CA -0.605 55.759 56.287 0.128 0.000 0.846 458 K CB 0.801 33.368 32.500 0.112 0.000 1.141 458 K HN 0.400 nan 8.250 nan 0.000 0.434 459 N N 0.284 119.035 118.700 0.085 0.000 2.725 459 N HA -0.154 4.586 4.740 0.000 0.000 0.251 459 N C 0.519 176.089 175.510 0.100 0.000 1.031 459 N CA 0.746 53.849 53.050 0.088 0.000 0.720 459 N CB -1.504 37.029 38.487 0.077 0.000 0.930 459 N HN 0.496 nan 8.380 nan 0.000 0.543 460 V N -1.314 118.651 119.914 0.084 0.000 2.535 460 V HA -0.043 4.077 4.120 0.000 0.000 0.246 460 V C 1.174 177.293 176.094 0.042 0.000 1.045 460 V CA 1.129 63.463 62.300 0.056 0.000 1.058 460 V CB 0.355 32.194 31.823 0.028 0.000 0.689 460 V HN 0.222 nan 8.190 nan 0.000 0.461 461 V N 2.051 122.010 119.914 0.074 0.000 2.313 461 V HA 0.396 4.516 4.120 0.000 0.000 0.278 461 V C 0.348 176.582 176.094 0.234 0.000 1.017 461 V CA -0.307 62.066 62.300 0.123 0.000 0.823 461 V CB 0.865 32.716 31.823 0.047 0.000 1.010 461 V HN 0.554 nan 8.190 nan 0.000 0.443 462 T N 1.875 116.674 114.554 0.409 0.000 2.881 462 T HA 0.388 4.738 4.350 0.000 0.000 0.278 462 T C 1.146 175.929 174.700 0.138 0.000 0.982 462 T CA -0.480 61.732 62.100 0.187 0.000 0.989 462 T CB 1.532 70.436 68.868 0.060 0.000 1.058 462 T HN 0.415 nan 8.240 nan 0.000 0.529 463 R N 0.796 121.354 120.500 0.096 0.000 2.103 463 R HA -0.145 4.195 4.340 0.000 0.000 0.242 463 R C 1.984 178.344 176.300 0.099 0.000 1.142 463 R CA 2.126 58.296 56.100 0.117 0.000 0.960 463 R CB -1.256 29.100 30.300 0.093 0.000 0.858 463 R HN 0.863 nan 8.270 nan 0.000 0.439 464 E N -1.117 119.081 120.200 -0.003 0.000 2.110 464 E HA -0.159 4.191 4.350 0.000 0.000 0.193 464 E C 1.948 178.496 176.600 -0.086 0.000 0.988 464 E CA 1.868 58.224 56.400 -0.072 0.000 0.804 464 E CB -0.276 29.322 29.700 -0.170 0.000 0.745 464 E HN 0.648 nan 8.360 nan 0.000 0.458 465 H N -0.384 118.707 119.070 0.035 0.000 2.353 465 H HA -0.064 4.492 4.556 0.000 0.000 0.300 465 H C 1.913 177.245 175.328 0.007 0.000 1.090 465 H CA 1.190 57.247 56.048 0.014 0.000 1.327 465 H CB -0.048 29.726 29.762 0.020 0.000 1.383 465 H HN 0.055 nan 8.280 nan 0.000 0.508 466 L N 0.342 121.669 121.223 0.174 0.000 2.093 466 L HA -0.180 4.160 4.340 0.000 0.000 0.208 466 L C 1.822 178.697 176.870 0.008 0.000 1.085 466 L CA 1.029 55.956 54.840 0.146 0.000 0.755 466 L CB -0.174 42.053 42.059 0.281 0.000 0.904 466 L HN 0.279 nan 8.230 nan 0.000 0.435 467 D N 0.078 120.515 120.400 0.063 0.000 2.182 467 D HA -0.162 4.478 4.640 0.000 0.000 0.201 467 D C 2.316 178.467 176.300 -0.248 0.000 0.986 467 D CA 1.164 55.092 54.000 -0.121 0.000 0.847 467 D CB -0.089 40.737 40.800 0.043 0.000 0.942 467 D HN 0.298 nan 8.370 nan 0.000 0.467 468 R N -0.635 119.790 120.500 -0.125 0.000 2.200 468 R HA 0.175 4.515 4.340 0.000 0.000 0.208 468 R C 0.952 177.173 176.300 -0.131 0.000 1.033 468 R CA -0.070 55.965 56.100 -0.108 0.000 1.000 468 R CB 0.078 30.359 30.300 -0.031 0.000 0.906 468 R HN 0.174 nan 8.270 nan 0.000 0.462 469 M N 2.302 121.814 119.600 -0.147 0.000 2.252 469 M HA -0.029 4.451 4.480 0.000 0.000 0.329 469 M C 0.495 176.683 176.300 -0.187 0.000 1.101 469 M CA 0.580 55.798 55.300 -0.136 0.000 1.117 469 M CB 0.500 33.029 32.600 -0.118 0.000 1.563 469 M HN 0.023 nan 8.290 nan 0.000 0.445 470 K N 1.891 122.214 120.400 -0.128 0.000 2.138 470 K HA 0.164 4.484 4.320 0.000 0.000 0.251 470 K C -0.275 176.241 176.600 -0.141 0.000 1.015 470 K CA -0.781 55.429 56.287 -0.128 0.000 0.917 470 K CB 0.340 32.791 32.500 -0.080 0.000 1.021 470 K HN 0.543 nan 8.250 nan 0.000 0.485 471 N N 0.579 119.200 118.700 -0.131 0.000 2.411 471 N HA -0.132 4.608 4.740 0.000 0.000 0.261 471 N C -0.238 175.212 175.510 -0.100 0.000 1.248 471 N CA 1.517 54.495 53.050 -0.119 0.000 0.885 471 N CB 0.177 38.610 38.487 -0.090 0.000 1.062 471 N HN 0.926 nan 8.380 nan 0.000 0.471 472 S N 0.803 116.432 115.700 -0.118 0.000 2.931 472 S HA -0.238 4.232 4.470 0.000 0.000 0.271 472 S C 0.373 174.916 174.600 -0.094 0.000 1.309 472 S CA 0.372 58.497 58.200 -0.125 0.000 1.181 472 S CB -2.594 60.548 63.200 -0.097 0.000 1.435 472 S HN 0.788 nan 8.310 nan 0.000 0.670 473 C N 3.296 122.546 119.300 -0.082 0.000 2.642 473 C HA 0.508 4.968 4.460 0.000 0.000 0.420 473 C C 0.728 175.693 174.990 -0.042 0.000 1.349 473 C CA -0.356 58.631 59.018 -0.052 0.000 1.821 473 C CB -0.998 26.710 27.740 -0.053 0.000 2.637 473 C HN 0.528 nan 8.230 nan 0.000 0.605 474 I N 6.834 127.393 120.570 -0.018 0.000 2.385 474 I HA 0.486 4.656 4.170 0.000 0.000 0.294 474 I C 0.151 176.272 176.117 0.008 0.000 0.988 474 I CA -0.367 60.931 61.300 -0.003 0.000 1.265 474 I CB 1.213 39.222 38.000 0.015 0.000 1.388 474 I HN 0.388 nan 8.210 nan 0.000 0.480 475 V N 5.509 125.429 119.914 0.011 0.000 2.577 475 V HA 0.662 4.782 4.120 0.000 0.000 0.303 475 V C -0.222 175.885 176.094 0.022 0.000 1.042 475 V CA -0.534 61.775 62.300 0.016 0.000 0.872 475 V CB 2.009 33.843 31.823 0.018 0.000 0.998 475 V HN 1.040 nan 8.190 nan 0.000 0.423 476 C N 2.149 121.463 119.300 0.024 0.000 3.288 476 C HA 0.852 5.312 4.460 0.000 0.000 0.318 476 C C -1.032 173.974 174.990 0.026 0.000 1.356 476 C CA -0.832 58.203 59.018 0.028 0.000 1.359 476 C CB 1.651 29.410 27.740 0.031 0.000 1.688 476 C HN 0.811 nan 8.230 nan 0.000 0.467 477 N N 1.328 120.045 118.700 0.028 0.000 2.372 477 N HA 0.648 5.388 4.740 0.000 0.000 0.285 477 N C -0.068 175.459 175.510 0.029 0.000 1.008 477 N CA -0.606 52.462 53.050 0.029 0.000 0.880 477 N CB 1.361 39.865 38.487 0.028 0.000 1.239 477 N HN 0.772 nan 8.380 nan 0.000 0.484 478 M N 1.675 121.292 119.600 0.028 0.000 2.412 478 M HA 0.306 4.786 4.480 0.000 0.000 0.315 478 M C 0.945 177.267 176.300 0.036 0.000 1.092 478 M CA -0.089 55.226 55.300 0.025 0.000 0.974 478 M CB 0.309 32.914 32.600 0.009 0.000 1.437 478 M HN 0.641 nan 8.290 nan 0.000 0.524 479 G N 0.333 109.169 108.800 0.061 0.000 2.756 479 G HA2 0.155 4.115 3.960 0.000 0.000 0.203 479 G HA3 0.155 4.115 3.960 0.000 0.000 0.203 479 G C -0.009 174.986 174.900 0.158 0.000 2.015 479 G CA 0.136 45.296 45.100 0.099 0.000 0.835 479 G HN 0.477 nan 8.290 nan 0.000 0.648 480 H N -0.883 118.192 119.070 0.008 0.000 2.821 480 H HA 0.600 5.156 4.556 -0.000 0.000 0.373 480 H C 0.279 175.617 175.328 0.017 0.000 1.165 480 H CA -0.209 55.846 56.048 0.011 0.000 1.154 480 H CB 1.336 31.099 29.762 0.003 0.000 1.765 480 H HN 0.688 nan 8.280 nan 0.000 0.549 481 S N 1.525 117.089 115.700 -0.225 0.000 3.469 481 S HA -0.326 4.144 4.470 0.000 0.000 0.628 481 S C 0.684 175.170 174.600 -0.190 0.000 2.687 481 S CA 1.964 59.996 58.200 -0.279 0.000 3.829 481 S CB -1.434 61.456 63.200 -0.517 0.000 0.258 481 S HN 1.264 nan 8.310 nan 0.000 1.222 482 N N -0.065 118.526 118.700 -0.181 0.000 2.232 482 N HA 0.182 4.922 4.740 0.000 0.000 0.240 482 N C 0.217 175.691 175.510 -0.059 0.000 1.307 482 N CA 0.806 53.809 53.050 -0.079 0.000 0.859 482 N CB -0.080 38.390 38.487 -0.029 0.000 1.260 482 N HN 0.701 nan 8.380 nan 0.000 0.501 483 T N -3.386 111.100 114.554 -0.113 0.000 3.085 483 T HA 0.267 4.617 4.350 0.000 0.000 0.264 483 T C 0.956 175.669 174.700 0.021 0.000 1.019 483 T CA -0.132 61.945 62.100 -0.038 0.000 0.910 483 T CB 0.335 69.177 68.868 -0.042 0.000 1.059 483 T HN 0.029 nan 8.240 nan 0.000 0.542 484 E N 1.380 121.595 120.200 0.026 0.000 2.072 484 E HA 0.104 4.454 4.350 0.000 0.000 0.190 484 E C 0.279 176.918 176.600 0.064 0.000 0.982 484 E CA 0.671 57.118 56.400 0.078 0.000 0.803 484 E CB 0.028 29.784 29.700 0.094 0.000 0.755 484 E HN 0.581 nan 8.360 nan 0.000 0.453 485 I N 2.222 122.825 120.570 0.054 0.000 2.365 485 I HA 0.033 4.203 4.170 0.000 0.000 0.291 485 I C 0.218 176.379 176.117 0.073 0.000 1.004 485 I CA -0.479 60.861 61.300 0.066 0.000 1.311 485 I CB 0.914 38.950 38.000 0.060 0.000 1.401 485 I HN -0.196 nan 8.210 nan 0.000 0.491 486 D N 6.254 126.708 120.400 0.090 0.000 2.551 486 D HA 0.079 4.719 4.640 0.000 0.000 0.223 486 D C 0.993 177.355 176.300 0.103 0.000 1.144 486 D CA 0.080 54.132 54.000 0.087 0.000 1.025 486 D CB 0.628 41.481 40.800 0.089 0.000 1.085 486 D HN 0.296 nan 8.370 nan 0.000 0.506 487 V N 2.676 122.655 119.914 0.107 0.000 2.490 487 V HA -0.222 3.898 4.120 0.000 0.000 0.250 487 V C 2.485 178.684 176.094 0.176 0.000 1.061 487 V CA 1.804 64.200 62.300 0.161 0.000 1.064 487 V CB -0.558 31.368 31.823 0.171 0.000 0.670 487 V HN 0.580 nan 8.190 nan 0.000 0.461 488 A N 0.827 123.711 122.820 0.108 0.000 1.972 488 A HA -0.201 4.119 4.320 0.000 0.000 0.219 488 A C 2.494 180.127 177.584 0.081 0.000 1.169 488 A CA 2.009 54.091 52.037 0.075 0.000 0.635 488 A CB -0.669 18.356 19.000 0.042 0.000 0.810 488 A HN 0.702 nan 8.150 nan 0.000 0.446 489 S N -0.381 115.374 115.700 0.091 0.000 2.474 489 S HA 0.023 4.493 4.470 0.000 0.000 0.235 489 S C 1.391 176.047 174.600 0.093 0.000 0.997 489 S CA 1.145 59.394 58.200 0.081 0.000 0.949 489 S CB -0.510 62.740 63.200 0.083 0.000 0.766 489 S HN 0.456 nan 8.310 nan 0.000 0.517 490 L N 0.497 121.810 121.223 0.149 0.000 2.592 490 L HA 0.272 4.612 4.340 0.000 0.000 0.227 490 L C 1.169 178.208 176.870 0.283 0.000 1.127 490 L CA -0.113 54.834 54.840 0.177 0.000 0.884 490 L CB -0.058 42.130 42.059 0.215 0.000 1.065 490 L HN 0.109 nan 8.230 nan 0.000 0.457 491 R N 1.119 121.709 120.500 0.151 0.000 4.031 491 R HA 0.151 4.491 4.340 0.000 0.000 0.269 491 R C 0.208 176.503 176.300 -0.009 0.000 1.668 491 R CA -0.010 56.101 56.100 0.018 0.000 1.432 491 R CB -0.844 29.410 30.300 -0.077 0.000 1.374 491 R HN 0.151 nan 8.270 nan 0.000 0.681 492 T N -2.836 111.723 114.554 0.008 0.000 2.895 492 T HA 0.382 4.732 4.350 0.000 0.000 0.283 492 T C -1.907 172.776 174.700 -0.028 0.000 1.014 492 T CA -2.037 60.053 62.100 -0.016 0.000 1.037 492 T CB 2.396 71.253 68.868 -0.019 0.000 1.006 492 T HN -0.137 nan 8.240 nan 0.000 0.468 493 P HA -0.057 nan 4.420 nan 0.000 0.226 493 P C 1.347 178.632 177.300 -0.026 0.000 1.153 493 P CA 0.586 63.670 63.100 -0.026 0.000 0.777 493 P CB 0.112 31.800 31.700 -0.020 0.000 0.794 494 E N 0.081 120.258 120.200 -0.038 0.000 2.435 494 E HA -0.039 4.311 4.350 0.000 0.000 0.195 494 E C 0.233 176.778 176.600 -0.092 0.000 1.029 494 E CA 0.334 56.707 56.400 -0.045 0.000 0.865 494 E CB -0.432 29.250 29.700 -0.030 0.000 0.833 494 E HN 0.276 nan 8.360 nan 0.000 0.510 495 L N 2.098 123.245 121.223 -0.126 0.000 2.325 495 L HA 0.333 4.673 4.340 0.000 0.000 0.279 495 L C 0.360 177.234 176.870 0.007 0.000 1.054 495 L CA -0.611 54.115 54.840 -0.190 0.000 0.804 495 L CB 1.711 43.569 42.059 -0.334 0.000 1.200 495 L HN -0.033 nan 8.230 nan 0.000 0.436 496 T N -2.096 112.473 114.554 0.025 0.000 2.855 496 T HA 0.527 4.877 4.350 0.000 0.000 0.281 496 T C -1.118 173.723 174.700 0.235 0.000 1.007 496 T CA -0.625 61.565 62.100 0.150 0.000 1.009 496 T CB 1.165 70.085 68.868 0.086 0.000 0.983 496 T HN 0.301 nan 8.240 nan 0.000 0.455 497 W N 1.410 122.686 121.300 -0.040 0.000 2.529 497 W HA 0.530 5.190 4.660 -0.000 0.000 0.321 497 W C -0.075 176.443 176.519 -0.001 0.000 1.047 497 W CA -0.893 56.444 57.345 -0.014 0.000 1.216 497 W CB 1.071 30.517 29.460 -0.023 0.000 1.357 497 W HN 0.721 nan 8.180 nan 0.000 0.489 498 E N 2.259 122.576 120.200 0.195 0.000 2.165 498 E HA 0.374 4.724 4.350 0.000 0.000 0.266 498 E C -0.589 176.046 176.600 0.058 0.000 0.889 498 E CA -1.479 54.983 56.400 0.102 0.000 0.756 498 E CB 1.982 31.710 29.700 0.047 0.000 1.131 498 E HN 0.080 nan 8.360 nan 0.000 0.411 499 R N 2.456 122.991 120.500 0.058 0.000 2.296 499 R HA 0.117 4.457 4.340 0.000 0.000 0.323 499 R C -0.176 176.092 176.300 -0.055 0.000 1.067 499 R CA 0.174 56.286 56.100 0.020 0.000 0.946 499 R CB 0.454 30.778 30.300 0.039 0.000 0.991 499 R HN 0.456 nan 8.270 nan 0.000 0.448 500 V N 4.575 124.415 119.914 -0.123 0.000 3.635 500 V HA 0.321 4.441 4.120 0.000 0.000 0.266 500 V C 0.534 176.564 176.094 -0.106 0.000 1.316 500 V CA 0.522 62.711 62.300 -0.185 0.000 1.060 500 V CB -0.391 31.154 31.823 -0.463 0.000 0.820 500 V HN 0.768 nan 8.190 nan 0.000 0.447 501 R N -0.844 119.617 120.500 -0.065 0.000 2.728 501 R HA 0.278 4.618 4.340 0.000 0.000 0.274 501 R C -0.708 175.583 176.300 -0.015 0.000 1.032 501 R CA -0.239 55.841 56.100 -0.033 0.000 0.866 501 R CB 1.329 31.612 30.300 -0.028 0.000 1.263 501 R HN 0.075 nan 8.270 nan 0.000 0.475 502 S N 1.701 117.396 115.700 -0.009 0.000 2.546 502 S HA -0.008 4.463 4.470 0.000 0.000 0.290 502 S C -0.068 174.534 174.600 0.002 0.000 1.290 502 S CA 0.847 59.044 58.200 -0.005 0.000 1.069 502 S CB 0.307 63.503 63.200 -0.007 0.000 0.846 502 S HN 0.615 nan 8.310 nan 0.000 0.495 503 Q N 0.225 120.030 119.800 0.008 0.000 2.416 503 Q HA -0.157 4.183 4.340 0.000 0.000 0.235 503 Q C -0.714 175.305 176.000 0.031 0.000 0.773 503 Q CA 1.006 56.821 55.803 0.019 0.000 1.286 503 Q CB -2.509 26.236 28.738 0.011 0.000 1.556 503 Q HN 0.560 nan 8.270 nan 0.000 0.650 504 V N 1.463 121.394 119.914 0.028 0.000 2.409 504 V HA 0.414 4.534 4.120 0.000 0.000 0.290 504 V C -0.116 175.993 176.094 0.025 0.000 1.017 504 V CA -0.736 61.584 62.300 0.032 0.000 0.841 504 V CB 2.191 34.025 31.823 0.019 0.000 1.003 504 V HN -0.011 nan 8.190 nan 0.000 0.426 505 D N 2.126 122.558 120.400 0.054 0.000 2.256 505 D HA 0.413 5.053 4.640 0.000 0.000 0.246 505 D C -0.443 175.915 176.300 0.096 0.000 1.042 505 D CA -0.389 53.638 54.000 0.045 0.000 0.841 505 D CB 1.749 42.575 40.800 0.043 0.000 1.223 505 D HN 0.597 nan 8.370 nan 0.000 0.470 506 H N 0.230 119.251 119.070 -0.080 0.000 2.517 506 H HA 0.375 4.931 4.556 0.000 0.000 0.317 506 H C -0.382 174.823 175.328 -0.205 0.000 1.080 506 H CA -0.792 55.196 56.048 -0.099 0.000 1.301 506 H CB 1.580 31.326 29.762 -0.027 0.000 1.425 506 H HN -0.007 nan 8.280 nan 0.000 0.471 507 V N 6.450 126.258 119.914 -0.178 0.000 2.398 507 V HA 0.288 4.408 4.120 0.000 0.000 0.286 507 V C 0.157 176.207 176.094 -0.074 0.000 1.026 507 V CA -0.501 61.562 62.300 -0.394 0.000 0.868 507 V CB 1.216 32.624 31.823 -0.692 0.000 0.982 507 V HN 0.614 nan 8.190 nan 0.000 0.443 508 I N 3.641 124.152 120.570 -0.098 0.000 2.465 508 I HA 0.414 4.584 4.170 0.000 0.000 0.291 508 I C -0.376 175.761 176.117 0.034 0.000 1.014 508 I CA -0.432 60.935 61.300 0.112 0.000 1.093 508 I CB 1.958 40.016 38.000 0.096 0.000 1.267 508 I HN 0.510 nan 8.210 nan 0.000 0.431 509 W N 5.660 126.954 121.300 -0.010 0.000 2.359 509 W HA 0.262 4.922 4.660 -0.000 0.000 0.344 509 W C -1.508 175.017 176.519 0.011 0.000 1.170 509 W CA -1.291 56.055 57.345 0.003 0.000 1.296 509 W CB 1.089 30.544 29.460 -0.007 0.000 1.197 509 W HN 0.299 nan 8.180 nan 0.000 0.618 510 P HA -0.243 nan 4.420 nan 0.000 0.217 510 P C 0.863 178.236 177.300 0.122 0.000 1.151 510 P CA 2.095 65.269 63.100 0.124 0.000 0.849 510 P CB -0.008 31.755 31.700 0.106 0.000 0.787 511 D N -2.063 118.425 120.400 0.148 0.000 2.349 511 D HA 0.054 4.694 4.640 0.000 0.000 0.224 511 D C 1.401 177.752 176.300 0.085 0.000 1.029 511 D CA 0.735 54.791 54.000 0.093 0.000 0.879 511 D CB -0.903 39.936 40.800 0.065 0.000 0.906 511 D HN 0.281 nan 8.370 nan 0.000 0.528 512 G N 0.500 109.373 108.800 0.121 0.000 2.175 512 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 512 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 512 G C 0.241 175.198 174.900 0.096 0.000 0.982 512 G CA 0.150 45.309 45.100 0.099 0.000 0.641 512 G HN 0.613 nan 8.290 nan 0.000 0.527 513 K N 1.273 121.732 120.400 0.098 0.000 2.451 513 K HA 0.324 4.644 4.320 0.000 0.000 0.280 513 K C 0.950 177.633 176.600 0.139 0.000 1.020 513 K CA 0.054 56.350 56.287 0.015 0.000 1.008 513 K CB 0.176 32.572 32.500 -0.174 0.000 0.917 513 K HN 0.668 nan 8.250 nan 0.000 0.478 514 R N 2.832 123.357 120.500 0.042 0.000 2.854 514 R HA 0.544 4.884 4.340 0.000 0.000 0.271 514 R C -1.174 175.122 176.300 -0.006 0.000 0.996 514 R CA -0.940 55.217 56.100 0.094 0.000 0.961 514 R CB 0.921 31.206 30.300 -0.025 0.000 1.182 514 R HN 0.340 nan 8.270 nan 0.000 0.479 515 I N 1.447 122.064 120.570 0.078 0.000 2.569 515 I HA 0.279 4.449 4.170 0.000 0.000 0.296 515 I C -0.873 175.196 176.117 -0.081 0.000 1.028 515 I CA -1.030 60.270 61.300 0.001 0.000 1.082 515 I CB 2.549 40.628 38.000 0.132 0.000 1.264 515 I HN 0.467 nan 8.210 nan 0.000 0.429 516 V N 6.776 126.632 119.914 -0.096 0.000 2.318 516 V HA 0.353 4.473 4.120 0.000 0.000 0.271 516 V C -0.364 175.724 176.094 -0.010 0.000 1.030 516 V CA -0.684 61.590 62.300 -0.043 0.000 0.844 516 V CB 1.044 32.844 31.823 -0.039 0.000 1.015 516 V HN 0.438 nan 8.190 nan 0.000 0.460 517 L N 7.203 128.408 121.223 -0.029 0.000 2.275 517 L HA 0.571 4.911 4.340 0.000 0.000 0.288 517 L C -0.450 176.427 176.870 0.012 0.000 1.046 517 L CA 0.190 55.008 54.840 -0.036 0.000 0.805 517 L CB 1.036 43.017 42.059 -0.131 0.000 1.193 517 L HN 0.493 nan 8.230 nan 0.000 0.426 518 L N 6.686 127.925 121.223 0.026 0.000 2.295 518 L HA 0.607 4.947 4.340 0.000 0.000 0.285 518 L C 1.119 178.014 176.870 0.042 0.000 1.035 518 L CA -0.528 54.335 54.840 0.038 0.000 0.806 518 L CB 1.340 43.422 42.059 0.038 0.000 1.214 518 L HN 0.915 nan 8.230 nan 0.000 0.426 519 A N 2.309 125.155 122.820 0.044 0.000 2.860 519 A HA -0.243 4.077 4.320 0.000 0.000 0.267 519 A C 0.867 178.483 177.584 0.054 0.000 1.421 519 A CA 1.184 53.244 52.037 0.038 0.000 0.831 519 A CB -2.035 16.981 19.000 0.026 0.000 1.041 519 A HN 1.003 nan 8.150 nan 0.000 0.623 520 E N -3.496 116.757 120.200 0.088 0.000 2.660 520 E HA -0.246 4.104 4.350 0.000 0.000 0.260 520 E C 1.309 177.967 176.600 0.098 0.000 1.122 520 E CA 1.346 57.827 56.400 0.134 0.000 0.755 520 E CB -1.936 27.849 29.700 0.141 0.000 1.345 520 E HN 2.519 nan 8.360 nan 0.000 0.421 521 G N -0.154 108.685 108.800 0.065 0.000 2.179 521 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 521 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 521 G C 0.367 175.284 174.900 0.027 0.000 0.977 521 G CA 0.569 45.698 45.100 0.048 0.000 0.641 521 G HN 0.293 nan 8.290 nan 0.000 0.533 522 R N -0.803 119.713 120.500 0.025 0.000 2.649 522 R HA 0.511 4.851 4.340 0.000 0.000 0.270 522 R C 0.453 176.763 176.300 0.017 0.000 1.105 522 R CA -0.908 55.199 56.100 0.011 0.000 1.193 522 R CB 0.262 30.569 30.300 0.013 0.000 1.120 522 R HN 0.091 nan 8.270 nan 0.000 0.561 523 L N 2.289 123.522 121.223 0.017 0.000 2.660 523 L HA -0.116 4.224 4.340 0.000 0.000 0.272 523 L C 1.409 178.294 176.870 0.024 0.000 1.194 523 L CA 0.641 55.496 54.840 0.025 0.000 0.945 523 L CB -0.080 41.998 42.059 0.032 0.000 1.212 523 L HN 0.587 nan 8.230 nan 0.000 0.490 524 L N 4.397 125.636 121.223 0.026 0.000 2.046 524 L HA -0.203 4.137 4.340 0.000 0.000 0.208 524 L C 2.215 179.100 176.870 0.026 0.000 1.077 524 L CA 1.745 56.602 54.840 0.027 0.000 0.747 524 L CB -0.642 41.436 42.059 0.032 0.000 0.896 524 L HN 0.944 nan 8.230 nan 0.000 0.432 525 N N -0.254 118.462 118.700 0.026 0.000 2.244 525 N HA -0.217 4.523 4.740 0.000 0.000 0.183 525 N C 1.849 177.370 175.510 0.018 0.000 1.016 525 N CA 1.831 54.897 53.050 0.026 0.000 0.866 525 N CB -0.775 37.730 38.487 0.030 0.000 0.980 525 N HN 0.476 nan 8.380 nan 0.000 0.430 526 L N 0.493 121.726 121.223 0.016 0.000 2.141 526 L HA -0.020 4.320 4.340 0.000 0.000 0.209 526 L C 1.946 178.814 176.870 -0.004 0.000 1.094 526 L CA 1.071 55.913 54.840 0.004 0.000 0.763 526 L CB -0.245 41.821 42.059 0.013 0.000 0.908 526 L HN 0.179 nan 8.230 nan 0.000 0.437 527 S N -1.963 113.738 115.700 0.001 0.000 2.492 527 S HA 0.005 4.475 4.470 0.000 0.000 0.218 527 S C 1.340 175.941 174.600 0.001 0.000 1.016 527 S CA 0.127 58.323 58.200 -0.006 0.000 0.916 527 S CB 0.187 63.382 63.200 -0.008 0.000 0.791 527 S HN 0.428 nan 8.310 nan 0.000 0.513 528 C N 0.744 120.051 119.300 0.011 0.000 3.386 528 C HA 0.614 5.074 4.460 0.000 0.000 0.279 528 C C 0.903 175.908 174.990 0.025 0.000 1.508 528 C CA -0.690 58.339 59.018 0.018 0.000 1.801 528 C CB -0.852 26.903 27.740 0.025 0.000 2.798 528 C HN 0.423 nan 8.230 nan 0.000 0.605 529 S N -0.384 115.329 115.700 0.022 0.000 2.794 529 S HA 0.752 5.222 4.470 0.000 0.000 0.299 529 S C -1.016 173.595 174.600 0.019 0.000 1.179 529 S CA 0.015 58.231 58.200 0.027 0.000 0.838 529 S CB 1.764 64.984 63.200 0.035 0.000 1.206 529 S HN 0.234 nan 8.310 nan 0.000 0.523 530 T N 1.426 115.995 114.554 0.024 0.000 2.886 530 T HA 0.478 4.828 4.350 0.000 0.000 0.292 530 T C -0.984 173.734 174.700 0.030 0.000 1.012 530 T CA -0.396 61.714 62.100 0.018 0.000 0.982 530 T CB 1.422 70.301 68.868 0.019 0.000 1.018 530 T HN 0.443 nan 8.240 nan 0.000 0.451 531 V N 5.472 125.400 119.914 0.023 0.000 2.521 531 V HA 0.201 4.321 4.120 0.000 0.000 0.286 531 V C -1.910 174.216 176.094 0.054 0.000 1.034 531 V CA -1.426 60.901 62.300 0.046 0.000 1.045 531 V CB 0.042 31.887 31.823 0.035 0.000 0.974 531 V HN 0.720 nan 8.190 nan 0.000 0.480 532 P HA 0.135 nan 4.420 nan 0.000 0.269 532 P C 1.076 178.430 177.300 0.090 0.000 1.209 532 P CA 0.004 63.160 63.100 0.093 0.000 0.776 532 P CB 0.473 32.252 31.700 0.131 0.000 0.876 533 T N 1.206 115.804 114.554 0.072 0.000 2.759 533 T HA -0.182 4.168 4.350 0.000 0.000 0.269 533 T C 1.317 176.045 174.700 0.047 0.000 1.042 533 T CA 1.217 63.341 62.100 0.041 0.000 1.140 533 T CB -0.847 68.034 68.868 0.022 0.000 0.864 533 T HN 0.407 nan 8.240 nan 0.000 0.455 534 F N 1.876 121.804 119.950 -0.035 0.000 2.091 534 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 534 F C 2.175 177.896 175.800 -0.132 0.000 1.103 534 F CA 1.136 59.104 58.000 -0.053 0.000 1.228 534 F CB -0.438 38.533 39.000 -0.047 0.000 0.984 534 F HN -0.069 nan 8.300 nan 0.000 0.477 535 V N 0.808 120.771 119.914 0.082 0.000 2.407 535 V HA -0.301 3.819 4.120 0.000 0.000 0.248 535 V C 2.396 178.415 176.094 -0.124 0.000 1.055 535 V CA 1.892 64.155 62.300 -0.062 0.000 1.049 535 V CB -0.754 31.152 31.823 0.138 0.000 0.662 535 V HN 0.398 nan 8.190 nan 0.000 0.455 536 L N -0.225 120.962 121.223 -0.061 0.000 2.131 536 L HA -0.144 4.196 4.340 0.000 0.000 0.210 536 L C 2.679 179.488 176.870 -0.102 0.000 1.092 536 L CA 1.556 56.364 54.840 -0.055 0.000 0.759 536 L CB -0.615 41.429 42.059 -0.025 0.000 0.903 536 L HN 0.341 nan 8.230 nan 0.000 0.435 537 S N 0.093 115.695 115.700 -0.163 0.000 2.368 537 S HA -0.147 4.323 4.470 0.000 0.000 0.225 537 S C 2.024 176.543 174.600 -0.134 0.000 1.030 537 S CA 0.959 59.079 58.200 -0.133 0.000 0.999 537 S CB -0.045 63.068 63.200 -0.145 0.000 0.844 537 S HN 0.220 nan 8.310 nan 0.000 0.459 538 I N 1.414 121.717 120.570 -0.445 0.000 2.163 538 I HA -0.141 4.029 4.170 0.000 0.000 0.243 538 I C 2.471 178.461 176.117 -0.212 0.000 1.085 538 I CA 1.617 62.583 61.300 -0.557 0.000 1.347 538 I CB -1.942 35.625 38.000 -0.722 0.000 1.044 538 I HN 0.346 nan 8.210 nan 0.000 0.408 539 T N 1.266 115.740 114.554 -0.134 0.000 2.708 539 T HA -0.108 4.242 4.350 0.000 0.000 0.266 539 T C 2.047 176.739 174.700 -0.014 0.000 1.037 539 T CA 1.599 63.677 62.100 -0.036 0.000 1.146 539 T CB -0.300 68.570 68.868 0.002 0.000 0.865 539 T HN 0.461 nan 8.240 nan 0.000 0.435 540 A N 1.228 124.033 122.820 -0.026 0.000 1.902 540 A HA -0.120 4.200 4.320 0.000 0.000 0.217 540 A C 2.562 180.141 177.584 -0.007 0.000 1.181 540 A CA 2.086 54.117 52.037 -0.010 0.000 0.623 540 A CB -1.250 17.729 19.000 -0.035 0.000 0.818 540 A HN 0.473 nan 8.150 nan 0.000 0.443 541 T N -0.095 114.448 114.554 -0.018 0.000 2.746 541 T HA -0.124 4.226 4.350 0.000 0.000 0.267 541 T C 2.021 176.725 174.700 0.007 0.000 1.039 541 T CA 1.953 64.046 62.100 -0.012 0.000 1.142 541 T CB -0.597 68.284 68.868 0.021 0.000 0.866 541 T HN 0.570 nan 8.240 nan 0.000 0.444 542 T N 2.323 116.881 114.554 0.007 0.000 2.684 542 T HA -0.155 4.195 4.350 0.000 0.000 0.267 542 T C 2.159 176.883 174.700 0.041 0.000 1.036 542 T CA 1.311 63.428 62.100 0.029 0.000 1.148 542 T CB -0.343 68.539 68.868 0.025 0.000 0.863 542 T HN 0.479 nan 8.240 nan 0.000 0.436 543 Q N 0.547 120.371 119.800 0.040 0.000 2.050 543 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 543 Q C 2.776 178.811 176.000 0.058 0.000 0.980 543 Q CA 1.416 57.252 55.803 0.053 0.000 0.840 543 Q CB -0.378 28.402 28.738 0.070 0.000 0.898 543 Q HN 0.563 nan 8.270 nan 0.000 0.424 544 A N 0.945 123.797 122.820 0.052 0.000 1.865 544 A HA -0.204 4.116 4.320 0.000 0.000 0.217 544 A C 2.077 179.700 177.584 0.065 0.000 1.191 544 A CA 1.405 53.476 52.037 0.055 0.000 0.623 544 A CB -0.833 18.188 19.000 0.036 0.000 0.826 544 A HN 0.314 nan 8.150 nan 0.000 0.444 545 L N -0.941 120.325 121.223 0.071 0.000 2.093 545 L HA -0.162 4.178 4.340 0.000 0.000 0.208 545 L C 3.066 179.982 176.870 0.077 0.000 1.085 545 L CA 0.902 55.800 54.840 0.097 0.000 0.755 545 L CB -0.520 41.616 42.059 0.128 0.000 0.904 545 L HN 0.450 nan 8.230 nan 0.000 0.435 546 A N 0.190 123.043 122.820 0.056 0.000 1.902 546 A HA -0.151 4.169 4.320 0.000 0.000 0.217 546 A C 2.256 179.849 177.584 0.015 0.000 1.181 546 A CA 1.364 53.416 52.037 0.025 0.000 0.623 546 A CB -0.614 18.396 19.000 0.017 0.000 0.818 546 A HN 0.342 nan 8.150 nan 0.000 0.443 547 L N -0.674 120.572 121.223 0.039 0.000 2.017 547 L HA -0.173 4.167 4.340 0.000 0.000 0.208 547 L C 2.503 179.423 176.870 0.084 0.000 1.073 547 L CA 1.281 56.149 54.840 0.047 0.000 0.745 547 L CB -0.535 41.554 42.059 0.049 0.000 0.894 547 L HN 0.368 nan 8.230 nan 0.000 0.432 548 I N -0.144 120.481 120.570 0.091 0.000 2.127 548 I HA -0.320 3.850 4.170 0.000 0.000 0.241 548 I C 2.656 178.851 176.117 0.131 0.000 1.075 548 I CA 1.457 62.833 61.300 0.127 0.000 1.334 548 I CB -0.243 37.824 38.000 0.111 0.000 1.040 548 I HN 0.291 nan 8.210 nan 0.000 0.405 549 E N 1.549 121.803 120.200 0.091 0.000 2.038 549 E HA -0.229 4.121 4.350 0.000 0.000 0.195 549 E C 2.150 178.790 176.600 0.067 0.000 1.000 549 E CA 1.731 58.181 56.400 0.083 0.000 0.803 549 E CB -0.465 29.273 29.700 0.063 0.000 0.750 549 E HN 0.399 nan 8.360 nan 0.000 0.448 550 L N -0.492 120.714 121.223 -0.028 0.000 2.042 550 L HA -0.193 4.147 4.340 0.000 0.000 0.210 550 L C 2.490 179.392 176.870 0.053 0.000 1.076 550 L CA 1.647 56.435 54.840 -0.087 0.000 0.749 550 L CB -0.545 41.432 42.059 -0.137 0.000 0.893 550 L HN 0.305 nan 8.230 nan 0.000 0.432 551 Y N 0.689 120.977 120.300 -0.019 0.000 2.263 551 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 551 Y C 2.188 178.092 175.900 0.008 0.000 1.130 551 Y CA 1.358 59.453 58.100 -0.008 0.000 1.179 551 Y CB -0.052 38.407 38.460 -0.002 0.000 0.998 551 Y HN 0.193 nan 8.280 nan 0.000 0.532 552 N N 0.657 119.349 118.700 -0.014 0.000 2.280 552 N HA 0.165 4.905 4.740 0.000 0.000 0.192 552 N C 0.085 175.565 175.510 -0.050 0.000 1.109 552 N CA 0.539 53.541 53.050 -0.079 0.000 0.855 552 N CB 0.103 38.607 38.487 0.029 0.000 0.974 552 N HN 0.201 nan 8.380 nan 0.000 0.482 553 A N 2.882 125.703 122.820 0.002 0.000 2.511 553 A HA 0.229 4.549 4.320 0.000 0.000 0.242 553 A C -1.747 175.809 177.584 -0.046 0.000 1.069 553 A CA -0.772 51.288 52.037 0.038 0.000 0.763 553 A CB -0.201 18.935 19.000 0.228 0.000 1.001 553 A HN 0.046 nan 8.150 nan 0.000 0.498 554 P HA 0.116 nan 4.420 nan 0.000 0.267 554 P C -0.341 176.902 177.300 -0.096 0.000 1.200 554 P CA -0.078 62.969 63.100 -0.089 0.000 0.772 554 P CB 0.414 32.057 31.700 -0.095 0.000 0.855 555 E N 0.624 120.776 120.200 -0.080 0.000 2.331 555 E HA 0.429 4.779 4.350 0.000 0.000 0.272 555 E C 0.078 176.632 176.600 -0.076 0.000 1.036 555 E CA -1.022 55.335 56.400 -0.071 0.000 0.864 555 E CB 0.454 30.122 29.700 -0.053 0.000 1.035 555 E HN 0.477 nan 8.360 nan 0.000 0.408 556 G N 3.079 111.833 108.800 -0.077 0.000 3.628 556 G HA2 0.066 4.026 3.960 0.000 0.000 0.328 556 G HA3 0.066 4.026 3.960 0.000 0.000 0.328 556 G C 0.477 175.292 174.900 -0.142 0.000 1.200 556 G CA -0.575 44.479 45.100 -0.077 0.000 1.364 556 G HN 0.676 nan 8.290 nan 0.000 0.503 557 R N 1.031 121.383 120.500 -0.248 0.000 2.075 557 R HA -0.016 4.324 4.340 0.000 0.000 0.232 557 R C -0.375 175.504 176.300 -0.703 0.000 1.126 557 R CA 0.937 56.737 56.100 -0.500 0.000 0.963 557 R CB 0.004 29.890 30.300 -0.690 0.000 0.858 557 R HN 0.421 nan 8.270 nan 0.000 0.435 558 Y N -0.758 119.384 120.300 -0.262 0.000 2.341 558 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 558 Y C 0.791 176.639 175.900 -0.088 0.000 0.965 558 Y CA -0.250 57.612 58.100 -0.397 0.000 1.108 558 Y CB 1.853 40.033 38.460 -0.467 0.000 1.180 558 Y HN -0.038 nan 8.280 nan 0.000 0.458 559 K N 1.734 122.290 120.400 0.260 0.000 2.758 559 K HA 0.435 4.755 4.320 0.000 0.000 0.247 559 K C -0.001 176.722 176.600 0.205 0.000 1.155 559 K CA 0.448 56.853 56.287 0.197 0.000 1.011 559 K CB 0.174 32.774 32.500 0.166 0.000 1.633 559 K HN 0.709 nan 8.250 nan 0.000 0.438 560 Q N 0.764 120.690 119.800 0.210 0.000 3.712 560 Q HA 0.335 4.675 4.340 0.000 0.000 0.242 560 Q C -1.940 174.089 176.000 0.047 0.000 0.837 560 Q CA -0.362 55.510 55.803 0.115 0.000 0.826 560 Q CB 1.045 29.828 28.738 0.076 0.000 1.529 560 Q HN 0.607 nan 8.270 nan 0.000 0.405 561 D N -0.351 120.048 120.400 -0.001 0.000 2.692 561 D HA 0.282 4.922 4.640 0.000 0.000 0.290 561 D C -1.321 174.753 176.300 -0.377 0.000 1.281 561 D CA -0.485 53.366 54.000 -0.249 0.000 0.804 561 D CB 2.285 42.828 40.800 -0.427 0.000 1.331 561 D HN 0.008 nan 8.370 nan 0.000 0.432 562 V N 2.701 122.339 119.914 -0.460 0.000 2.364 562 V HA 0.391 4.511 4.120 0.000 0.000 0.272 562 V C -0.529 175.324 176.094 -0.402 0.000 1.036 562 V CA -0.251 61.804 62.300 -0.407 0.000 0.880 562 V CB 0.018 31.452 31.823 -0.649 0.000 0.991 562 V HN 0.347 nan 8.190 nan 0.000 0.460 563 Y N 3.920 124.215 120.300 -0.007 0.000 2.496 563 Y HA 0.633 5.183 4.550 0.000 0.000 0.331 563 Y C 0.320 176.245 175.900 0.041 0.000 1.140 563 Y CA -0.984 57.151 58.100 0.060 0.000 1.166 563 Y CB 1.179 39.705 38.460 0.111 0.000 1.249 563 Y HN 0.383 nan 8.280 nan 0.000 0.479 564 L N 2.130 123.503 121.223 0.249 0.000 2.379 564 L HA 0.290 4.630 4.340 0.000 0.000 0.269 564 L C -0.357 176.604 176.870 0.152 0.000 1.084 564 L CA -1.049 53.890 54.840 0.165 0.000 0.802 564 L CB 0.907 43.053 42.059 0.145 0.000 1.175 564 L HN 0.467 nan 8.230 nan 0.000 0.448 565 L N 4.286 125.573 121.223 0.107 0.000 2.540 565 L HA 0.114 4.454 4.340 0.000 0.000 0.276 565 L C -2.099 174.839 176.870 0.112 0.000 1.212 565 L CA -0.567 54.330 54.840 0.094 0.000 0.893 565 L CB -0.080 42.030 42.059 0.084 0.000 1.138 565 L HN 0.292 nan 8.230 nan 0.000 0.491 566 P HA -0.014 nan 4.420 nan 0.000 0.264 566 P C -0.037 177.314 177.300 0.085 0.000 1.183 566 P CA -0.023 63.139 63.100 0.103 0.000 0.763 566 P CB 0.572 32.329 31.700 0.096 0.000 0.807 567 K N 4.074 124.515 120.400 0.069 0.000 2.074 567 K HA -0.202 4.118 4.320 0.000 0.000 0.209 567 K C 1.558 178.193 176.600 0.058 0.000 1.048 567 K CA 1.788 58.113 56.287 0.063 0.000 0.926 567 K CB -0.295 32.231 32.500 0.043 0.000 0.713 567 K HN 0.263 nan 8.250 nan 0.000 0.444 568 K N -0.391 120.024 120.400 0.026 0.000 2.147 568 K HA -0.092 4.228 4.320 0.000 0.000 0.205 568 K C 1.948 178.603 176.600 0.092 0.000 1.049 568 K CA 1.257 57.551 56.287 0.012 0.000 0.936 568 K CB -0.108 32.371 32.500 -0.036 0.000 0.722 568 K HN 0.262 nan 8.250 nan 0.000 0.446 569 M N 0.656 120.324 119.600 0.115 0.000 2.156 569 M HA -0.126 4.354 4.480 0.000 0.000 0.264 569 M C 1.661 178.078 176.300 0.195 0.000 1.067 569 M CA 1.282 56.692 55.300 0.184 0.000 1.131 569 M CB -0.819 31.867 32.600 0.144 0.000 1.368 569 M HN 0.061 nan 8.290 nan 0.000 0.416 570 D N 0.879 121.367 120.400 0.147 0.000 2.123 570 D HA -0.159 4.481 4.640 0.000 0.000 0.196 570 D C 1.840 178.242 176.300 0.170 0.000 0.992 570 D CA 1.285 55.369 54.000 0.140 0.000 0.833 570 D CB 0.064 40.937 40.800 0.121 0.000 0.954 570 D HN 0.460 nan 8.370 nan 0.000 0.455 571 E N -0.831 119.482 120.200 0.188 0.000 2.110 571 E HA -0.198 4.152 4.350 0.000 0.000 0.193 571 E C 1.981 178.754 176.600 0.289 0.000 0.988 571 E CA 0.545 57.086 56.400 0.236 0.000 0.804 571 E CB -0.164 29.678 29.700 0.238 0.000 0.745 571 E HN 0.314 nan 8.360 nan 0.000 0.458 572 Y N 1.374 121.744 120.300 0.118 0.000 2.181 572 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 572 Y C 2.095 178.073 175.900 0.130 0.000 1.146 572 Y CA 0.725 58.892 58.100 0.111 0.000 1.164 572 Y CB -0.528 37.980 38.460 0.080 0.000 0.982 572 Y HN -0.176 nan 8.280 nan 0.000 0.515 573 V N 0.496 120.464 119.914 0.090 0.000 2.231 573 V HA -0.404 3.716 4.120 0.000 0.000 0.248 573 V C 2.737 178.918 176.094 0.146 0.000 1.054 573 V CA 2.251 64.576 62.300 0.042 0.000 1.015 573 V CB -1.770 30.079 31.823 0.043 0.000 0.638 573 V HN 0.511 nan 8.190 nan 0.000 0.444 574 A N -0.574 122.345 122.820 0.164 0.000 1.883 574 A HA -0.279 4.041 4.320 0.000 0.000 0.217 574 A C 2.579 180.313 177.584 0.249 0.000 1.186 574 A CA 2.535 54.701 52.037 0.216 0.000 0.624 574 A CB -0.938 18.192 19.000 0.217 0.000 0.822 574 A HN 0.533 nan 8.150 nan 0.000 0.444 575 S N -0.575 115.259 115.700 0.223 0.000 2.382 575 S HA -0.092 4.378 4.470 0.000 0.000 0.228 575 S C 1.905 176.596 174.600 0.152 0.000 1.027 575 S CA 1.417 59.747 58.200 0.217 0.000 0.991 575 S CB -0.503 62.866 63.200 0.282 0.000 0.823 575 S HN 0.481 nan 8.310 nan 0.000 0.469 576 L N 0.029 121.274 121.223 0.037 0.000 2.201 576 L HA -0.053 4.287 4.340 0.000 0.000 0.212 576 L C 1.997 178.789 176.870 -0.130 0.000 1.105 576 L CA 1.322 56.091 54.840 -0.119 0.000 0.775 576 L CB -0.412 41.437 42.059 -0.350 0.000 0.913 576 L HN 0.424 nan 8.230 nan 0.000 0.440 577 H N -1.481 117.602 119.070 0.022 0.000 2.563 577 H HA 0.080 4.636 4.556 0.000 0.000 0.264 577 H C 2.051 177.547 175.328 0.280 0.000 0.957 577 H CA 0.193 56.304 56.048 0.106 0.000 1.173 577 H CB 0.216 30.032 29.762 0.090 0.000 1.420 577 H HN 0.149 nan 8.280 nan 0.000 0.551 578 L N 0.661 122.105 121.223 0.367 0.000 2.127 578 L HA -0.095 4.245 4.340 0.000 0.000 0.211 578 L C -0.591 176.449 176.870 0.282 0.000 1.089 578 L CA 0.937 56.016 54.840 0.399 0.000 0.757 578 L CB -1.103 41.121 42.059 0.276 0.000 0.899 578 L HN 0.251 nan 8.230 nan 0.000 0.434 579 P HA -0.131 nan 4.420 nan 0.000 0.221 579 P C 1.509 178.802 177.300 -0.012 0.000 1.145 579 P CA 1.200 64.346 63.100 0.077 0.000 0.795 579 P CB -0.105 31.619 31.700 0.040 0.000 0.775 580 T N -1.257 113.228 114.554 -0.115 0.000 2.803 580 T HA -0.120 4.230 4.350 0.000 0.000 0.269 580 T C 0.823 175.225 174.700 -0.497 0.000 1.052 580 T CA 1.290 63.170 62.100 -0.367 0.000 1.136 580 T CB -0.726 67.808 68.868 -0.557 0.000 0.864 580 T HN 0.115 nan 8.240 nan 0.000 0.467 581 F N 0.848 120.813 119.950 0.025 0.000 2.695 581 F HA 0.260 4.787 4.527 0.000 0.000 0.303 581 F C 0.549 176.319 175.800 -0.051 0.000 1.091 581 F CA -0.743 57.240 58.000 -0.029 0.000 1.300 581 F CB -0.149 38.830 39.000 -0.035 0.000 1.071 581 F HN -0.041 nan 8.300 nan 0.000 0.578 582 D N 0.792 121.244 120.400 0.085 0.000 2.751 582 D HA -0.187 4.453 4.640 0.000 0.000 0.233 582 D C 0.411 176.626 176.300 -0.142 0.000 1.149 582 D CA 0.856 54.867 54.000 0.017 0.000 0.682 582 D CB -1.160 39.631 40.800 -0.014 0.000 1.068 582 D HN 0.300 nan 8.370 nan 0.000 0.429 583 A N 0.084 122.914 122.820 0.016 0.000 2.363 583 A HA 0.449 4.769 4.320 0.000 0.000 0.270 583 A C -0.037 177.557 177.584 0.016 0.000 1.121 583 A CA -0.162 51.847 52.037 -0.048 0.000 0.800 583 A CB 0.435 19.484 19.000 0.082 0.000 1.052 583 A HN 0.370 nan 8.150 nan 0.000 0.493 584 H N 1.914 121.020 119.070 0.060 0.000 2.673 584 H HA 0.360 4.916 4.556 0.000 0.000 0.293 584 H C -0.621 174.728 175.328 0.035 0.000 1.065 584 H CA -0.832 55.245 56.048 0.048 0.000 1.236 584 H CB 1.110 30.893 29.762 0.035 0.000 1.389 584 H HN 0.586 nan 8.280 nan 0.000 0.481 585 L N 2.955 124.273 121.223 0.158 0.000 2.453 585 L HA 0.097 4.437 4.340 0.000 0.000 0.272 585 L C 0.255 177.161 176.870 0.060 0.000 1.182 585 L CA 0.353 55.243 54.840 0.084 0.000 0.858 585 L CB 0.812 42.920 42.059 0.081 0.000 1.120 585 L HN 0.558 nan 8.230 nan 0.000 0.474 586 T N 4.458 119.023 114.554 0.019 0.000 2.910 586 T HA 0.271 4.621 4.350 0.000 0.000 0.293 586 T C -0.276 174.416 174.700 -0.013 0.000 1.015 586 T CA -0.501 61.602 62.100 0.005 0.000 1.094 586 T CB 0.471 69.333 68.868 -0.009 0.000 0.968 586 T HN 0.547 nan 8.240 nan 0.000 0.521 587 E N 1.794 121.998 120.200 0.008 0.000 2.216 587 E HA 0.312 4.662 4.350 0.000 0.000 0.279 587 E C -0.273 176.338 176.600 0.018 0.000 0.997 587 E CA -0.590 55.823 56.400 0.022 0.000 0.817 587 E CB 1.304 31.031 29.700 0.045 0.000 1.096 587 E HN 0.454 nan 8.360 nan 0.000 0.393 588 L N 2.840 124.083 121.223 0.033 0.000 2.490 588 L HA 0.011 4.351 4.340 0.000 0.000 0.274 588 L C 1.158 178.061 176.870 0.055 0.000 1.201 588 L CA 0.058 54.927 54.840 0.049 0.000 0.869 588 L CB -0.034 42.085 42.059 0.100 0.000 1.123 588 L HN 0.666 nan 8.230 nan 0.000 0.484 589 T N -1.821 112.758 114.554 0.041 0.000 2.766 589 T HA -0.008 4.342 4.350 0.000 0.000 0.295 589 T C 0.814 175.545 174.700 0.052 0.000 1.024 589 T CA -0.374 61.748 62.100 0.038 0.000 1.018 589 T CB 0.953 69.835 68.868 0.023 0.000 1.002 589 T HN 0.698 nan 8.240 nan 0.000 0.532 590 D N -0.104 120.323 120.400 0.045 0.000 2.123 590 D HA -0.161 4.479 4.640 0.000 0.000 0.196 590 D C 1.956 178.290 176.300 0.056 0.000 0.992 590 D CA 1.313 55.342 54.000 0.048 0.000 0.833 590 D CB -0.111 40.711 40.800 0.037 0.000 0.954 590 D HN 0.705 nan 8.370 nan 0.000 0.455 591 E N 0.222 120.451 120.200 0.048 0.000 2.106 591 E HA -0.146 4.204 4.350 0.000 0.000 0.192 591 E C 2.047 178.703 176.600 0.093 0.000 0.984 591 E CA 1.168 57.603 56.400 0.058 0.000 0.806 591 E CB -0.212 29.506 29.700 0.029 0.000 0.750 591 E HN 0.459 nan 8.360 nan 0.000 0.458 592 Q N -0.470 119.377 119.800 0.078 0.000 2.119 592 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 592 Q C 2.150 178.245 176.000 0.159 0.000 0.972 592 Q CA 1.385 57.258 55.803 0.118 0.000 0.847 592 Q CB -0.199 28.583 28.738 0.072 0.000 0.903 592 Q HN 0.346 nan 8.270 nan 0.000 0.433 593 A N 1.586 124.480 122.820 0.123 0.000 1.877 593 A HA -0.239 4.081 4.320 0.000 0.000 0.216 593 A C 1.919 179.568 177.584 0.108 0.000 1.186 593 A CA 1.639 53.749 52.037 0.122 0.000 0.620 593 A CB -0.309 18.753 19.000 0.104 0.000 0.822 593 A HN 0.184 nan 8.150 nan 0.000 0.443 594 K N -1.836 118.626 120.400 0.105 0.000 2.057 594 K HA -0.155 4.165 4.320 0.000 0.000 0.207 594 K C 1.997 178.664 176.600 0.112 0.000 1.049 594 K CA 1.654 57.995 56.287 0.092 0.000 0.931 594 K CB -0.404 32.146 32.500 0.083 0.000 0.714 594 K HN 0.568 nan 8.250 nan 0.000 0.440 595 Y N 1.512 121.828 120.300 0.028 0.000 2.128 595 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 595 Y C 1.664 177.582 175.900 0.029 0.000 1.154 595 Y CA 1.495 59.610 58.100 0.025 0.000 1.149 595 Y CB -0.094 38.380 38.460 0.023 0.000 0.976 595 Y HN -0.054 nan 8.280 nan 0.000 0.505 596 L N -0.844 120.420 121.223 0.068 0.000 2.418 596 L HA 0.138 4.478 4.340 0.000 0.000 0.218 596 L C 1.433 178.294 176.870 -0.016 0.000 1.125 596 L CA 0.699 55.533 54.840 -0.009 0.000 0.835 596 L CB -0.714 41.409 42.059 0.106 0.000 0.953 596 L HN 0.489 nan 8.230 nan 0.000 0.454 597 G N 1.350 110.154 108.800 0.007 0.000 2.256 597 G HA2 -0.254 3.706 3.960 0.000 0.000 0.272 597 G HA3 -0.254 3.706 3.960 0.000 0.000 0.272 597 G C -0.318 174.600 174.900 0.031 0.000 1.076 597 G CA -0.075 45.029 45.100 0.007 0.000 0.882 597 G HN 0.228 nan 8.290 nan 0.000 0.497 598 L N -0.750 120.510 121.223 0.062 0.000 2.401 598 L HA 0.428 4.768 4.340 0.000 0.000 0.266 598 L C 0.404 177.313 176.870 0.065 0.000 0.991 598 L CA -1.248 53.636 54.840 0.074 0.000 0.818 598 L CB 1.762 43.923 42.059 0.170 0.000 1.321 598 L HN 0.196 nan 8.230 nan 0.000 0.413 599 N N 1.398 120.105 118.700 0.012 0.000 2.479 599 N HA -0.001 4.739 4.740 0.000 0.000 0.257 599 N C 0.750 176.301 175.510 0.068 0.000 1.232 599 N CA -0.221 52.833 53.050 0.007 0.000 0.920 599 N CB 1.019 39.476 38.487 -0.050 0.000 1.105 599 N HN 0.558 nan 8.380 nan 0.000 0.444 600 K N 1.341 121.798 120.400 0.096 0.000 2.103 600 K HA -0.164 4.156 4.320 0.000 0.000 0.207 600 K C 0.144 176.873 176.600 0.215 0.000 1.048 600 K CA 1.307 57.694 56.287 0.167 0.000 0.930 600 K CB 0.074 32.637 32.500 0.106 0.000 0.716 600 K HN 0.506 nan 8.250 nan 0.000 0.444 601 N N 0.452 119.190 118.700 0.063 0.000 2.313 601 N HA 0.111 4.851 4.740 0.000 0.000 0.207 601 N C 0.212 175.534 175.510 -0.314 0.000 1.141 601 N CA 0.833 53.883 53.050 0.001 0.000 0.830 601 N CB 0.851 39.327 38.487 -0.018 0.000 1.008 601 N HN 0.445 nan 8.380 nan 0.000 0.481 602 G N 1.587 110.001 108.800 -0.642 0.000 2.728 602 G HA2 -0.194 3.766 3.960 0.000 0.000 0.294 602 G HA3 -0.194 3.766 3.960 0.000 0.000 0.294 602 G C -2.953 171.673 174.900 -0.457 0.000 1.342 602 G CA -1.036 43.394 45.100 -1.117 0.000 0.866 602 G HN 0.077 nan 8.290 nan 0.000 0.534 603 P HA 0.405 nan 4.420 nan 0.000 0.271 603 P C 0.282 177.350 177.300 -0.387 0.000 1.218 603 P CA -0.095 62.773 63.100 -0.387 0.000 0.780 603 P CB 0.270 31.886 31.700 -0.141 0.000 0.901 604 F N 0.912 120.891 119.950 0.048 0.000 2.664 604 F HA 0.206 4.733 4.527 -0.000 0.000 0.296 604 F C 1.280 177.104 175.800 0.040 0.000 1.125 604 F CA 0.956 58.983 58.000 0.045 0.000 1.444 604 F CB -0.038 38.993 39.000 0.052 0.000 1.114 604 F HN 0.180 nan 8.300 nan 0.000 0.576 605 K N -0.339 120.158 120.400 0.162 0.000 2.532 605 K HA 0.362 4.682 4.320 0.000 0.000 0.265 605 K C -2.797 173.844 176.600 0.068 0.000 0.948 605 K CA -1.982 54.372 56.287 0.112 0.000 0.842 605 K CB 2.169 34.741 32.500 0.119 0.000 1.392 605 K HN -0.344 nan 8.250 nan 0.000 0.436 606 P HA 0.136 nan 4.420 nan 0.000 0.276 606 P C -0.716 176.615 177.300 0.051 0.000 1.244 606 P CA -0.484 62.641 63.100 0.043 0.000 0.801 606 P CB 0.505 32.226 31.700 0.035 0.000 1.006 607 N N 0.000 118.731 118.700 0.052 0.000 1.763 607 N HA 0.000 4.740 4.740 0.000 0.000 0.220 607 N CA 0.000 53.086 53.050 0.060 0.000 0.885 607 N CB 0.000 38.530 38.487 0.071 0.000 1.341 607 N HN 0.000 nan 8.380 nan 0.000 0.667