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 3n9m_1_A DATA FIRST_RESID 193 DATA SEQUENCE KESDRCGGCG KFTHEDDLIX XXXXXXXXXX KPLMSKKKSH HHKKNDFQWI DATA SEQUENCE GCDSCQTWYH FLCSGLEQFE YYLYEKFFCP KCVPHTGHSI RYKVVAPHRY DATA SEQUENCE RWYSPNEKHL GIEVGSKTWI EDFITRENTV PSPTDDEVCI VEDGYEFRRE DATA SEQUENCE FEKLGGADNW GKVFMVKDMD GLNMTMPKPG FDLEDVVKIM GSDYEVDTID DATA SEQUENCE VYNQSTYSMK LDTFRKLFRD TKNRPLLYNF LSLEFSDNNE MKEIAKPPRF DATA SEQUENCE VQEISMVNRL WPDVSGAEYI KLLQREEYLP EDQRPKVEQF CLAGMAGSYT DATA SEQUENCE DFHVDFGGSS VYYHILKGEK IFYIAAPTEQ NFAAYQAHET SPDTTTWFGD DATA SEQUENCE IANGAVKRVV IKEGQTLLIP AGWIHAVLTP VDSLVFGGNF LHLGNLEMQM DATA SEQUENCE RVYHLENAIR KEIRSEEKFY FPNFELLHWM YMRNVLLEKI TEANQEGSDM DATA SEQUENCE REQEKNIWTA SQIMKAEMER WMDRELRLGP EKNAILPTDD KNKIMISVRK DATA SEQUENCE QIEIQTKIQN AKNK 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 175.995 176.600 -1.008 0.000 0.988 193 K CA 0.000 55.607 56.287 -1.134 0.000 0.838 193 K CB 0.000 32.082 32.500 -0.697 0.000 1.064 194 E N -0.478 119.343 120.200 -0.633 0.000 6.246 194 E HA -0.222 4.126 4.350 -0.004 0.000 0.348 194 E C -0.020 176.341 176.600 -0.398 0.000 1.404 194 E CA 0.651 56.794 56.400 -0.430 0.000 2.515 194 E CB -1.129 28.361 29.700 -0.350 0.000 1.647 194 E HN 0.564 nan 8.360 nan 0.000 0.458 195 S N 0.487 116.047 115.700 -0.233 0.000 2.395 195 S HA -0.087 4.380 4.470 -0.004 0.000 0.225 195 S C 0.316 174.913 174.600 -0.005 0.000 1.027 195 S CA 1.682 59.828 58.200 -0.089 0.000 0.965 195 S CB -0.454 62.734 63.200 -0.021 0.000 0.812 195 S HN 0.439 nan 8.310 nan 0.000 0.482 196 D N 2.237 122.556 120.400 -0.136 0.000 2.631 196 D HA -0.089 4.549 4.640 -0.004 0.000 0.225 196 D C 0.541 176.613 176.300 -0.380 0.000 1.189 196 D CA 0.410 54.303 54.000 -0.177 0.000 0.871 196 D CB 0.052 40.741 40.800 -0.186 0.000 1.224 196 D HN 0.722 nan 8.370 nan 0.000 0.510 197 R N 0.175 120.359 120.500 -0.526 0.000 2.608 197 R HA 0.582 4.920 4.340 -0.004 0.000 0.255 197 R C -0.760 175.453 176.300 -0.146 0.000 1.086 197 R CA -1.180 54.500 56.100 -0.699 0.000 1.125 197 R CB 0.848 30.391 30.300 -1.261 0.000 1.193 197 R HN 0.571 nan 8.270 nan 0.000 0.553 198 C N 1.529 120.803 119.300 -0.044 0.000 2.347 198 C HA 0.436 4.893 4.460 -0.004 0.000 0.353 198 C C 1.837 176.723 174.990 -0.173 0.000 1.273 198 C CA 0.065 59.047 59.018 -0.059 0.000 1.861 198 C CB -0.041 27.592 27.740 -0.179 0.000 2.420 198 C HN 0.958 nan 8.230 nan 0.000 0.542 199 G N 4.134 112.701 108.800 -0.388 0.000 2.509 199 G HA2 0.105 4.063 3.960 -0.004 0.000 0.218 199 G HA3 0.105 4.063 3.960 -0.004 0.000 0.218 199 G C 1.218 176.122 174.900 0.007 0.000 1.124 199 G CA 0.989 45.883 45.100 -0.343 0.000 0.776 199 G HN 1.016 nan 8.290 nan 0.000 0.547 200 G N 0.424 109.281 108.800 0.096 0.000 2.655 200 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.217 200 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.217 200 G C 1.808 176.774 174.900 0.111 0.000 1.279 200 G CA 1.311 46.524 45.100 0.187 0.000 0.870 200 G HN 0.699 nan 8.290 nan 0.000 0.560 201 C N -0.148 119.217 119.300 0.109 0.000 2.697 201 C HA 0.587 5.045 4.460 -0.004 0.000 0.267 201 C C 2.209 177.253 174.990 0.090 0.000 1.278 201 C CA -0.123 58.963 59.018 0.113 0.000 1.708 201 C CB -0.502 27.329 27.740 0.151 0.000 1.860 201 C HN 1.285 nan 8.230 nan 0.000 0.589 202 G N 1.072 109.894 108.800 0.037 0.000 2.196 202 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.268 202 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.268 202 G C 0.126 175.011 174.900 -0.024 0.000 0.975 202 G CA 0.619 45.712 45.100 -0.011 0.000 0.648 202 G HN 0.729 nan 8.290 nan 0.000 0.538 203 K N 0.054 120.483 120.400 0.049 0.000 2.368 203 K HA 0.443 4.761 4.320 -0.004 0.000 0.282 203 K C 0.222 176.796 176.600 -0.043 0.000 1.035 203 K CA -0.474 55.844 56.287 0.052 0.000 0.973 203 K CB 0.290 32.851 32.500 0.102 0.000 0.957 203 K HN 0.112 nan 8.250 nan 0.000 0.474 204 F N 0.590 120.454 119.950 -0.143 0.000 2.444 204 F HA 0.013 4.537 4.527 -0.004 0.000 0.331 204 F C 1.360 177.034 175.800 -0.210 0.000 1.167 204 F CA -0.227 57.693 58.000 -0.134 0.000 1.262 204 F CB 0.329 39.254 39.000 -0.125 0.000 1.196 204 F HN 0.401 nan 8.300 nan 0.000 0.583 205 T N 2.121 116.695 114.554 0.034 0.000 2.866 205 T HA -0.054 4.293 4.350 -0.004 0.000 0.241 205 T C 0.834 175.588 174.700 0.089 0.000 1.018 205 T CA 0.527 62.664 62.100 0.061 0.000 1.368 205 T CB -0.985 67.777 68.868 -0.176 0.000 1.025 205 T HN 0.554 nan 8.240 nan 0.000 0.575 206 H N 2.206 121.408 119.070 0.220 0.000 2.716 206 H HA -0.027 4.526 4.556 -0.004 0.000 0.303 206 H C 1.712 177.099 175.328 0.098 0.000 1.022 206 H CA 1.266 57.393 56.048 0.132 0.000 1.149 206 H CB 0.316 30.145 29.762 0.112 0.000 1.499 206 H HN 0.508 nan 8.280 nan 0.000 0.698 207 E N -1.355 118.985 120.200 0.233 0.000 3.454 207 E HA 0.085 4.432 4.350 -0.004 0.000 0.208 207 E C -0.824 175.825 176.600 0.082 0.000 1.153 207 E CA 0.121 56.659 56.400 0.230 0.000 1.553 207 E CB 0.673 30.492 29.700 0.198 0.000 1.423 207 E HN 0.227 nan 8.360 nan 0.000 0.662 208 D N 2.390 122.828 120.400 0.062 0.000 3.091 208 D HA -0.137 4.501 4.640 -0.004 0.000 0.215 208 D C -1.290 174.996 176.300 -0.023 0.000 1.214 208 D CA 0.742 54.756 54.000 0.024 0.000 0.870 208 D CB -0.675 40.144 40.800 0.031 0.000 0.874 208 D HN 0.102 nan 8.370 nan 0.000 0.393 209 D N 1.596 121.949 120.400 -0.079 0.000 2.467 209 D HA 0.211 4.848 4.640 -0.004 0.000 0.220 209 D C 0.512 176.769 176.300 -0.072 0.000 1.103 209 D CA -0.344 53.582 54.000 -0.124 0.000 0.886 209 D CB 0.695 41.315 40.800 -0.300 0.000 1.025 209 D HN 0.305 nan 8.370 nan 0.000 0.514 210 L N 4.424 125.625 121.223 -0.037 0.000 2.657 210 L HA 0.348 4.686 4.340 -0.004 0.000 0.239 210 L C 0.222 177.083 176.870 -0.015 0.000 1.215 210 L CA -0.145 54.686 54.840 -0.014 0.000 1.161 210 L CB 0.024 42.083 42.059 -0.001 0.000 1.436 210 L HN 0.164 nan 8.230 nan 0.000 0.414 224 P HA 0.269 nan 4.420 nan 0.000 0.277 224 P C -0.891 176.382 177.300 -0.045 0.000 1.271 224 P CA -0.881 62.209 63.100 -0.016 0.000 0.795 224 P CB 0.463 32.167 31.700 0.007 0.000 1.101 225 L N 1.693 122.881 121.223 -0.058 0.000 2.360 225 L HA 0.087 4.425 4.340 -0.004 0.000 0.276 225 L C 0.784 177.640 176.870 -0.023 0.000 1.121 225 L CA 0.397 55.190 54.840 -0.079 0.000 0.845 225 L CB 0.573 42.569 42.059 -0.104 0.000 1.143 225 L HN 0.443 nan 8.230 nan 0.000 0.452 226 M N 1.820 121.387 119.600 -0.054 0.000 2.313 226 M HA 0.128 4.606 4.480 -0.004 0.000 0.273 226 M C 0.390 176.648 176.300 -0.070 0.000 1.049 226 M CA 0.100 55.365 55.300 -0.059 0.000 1.004 226 M CB -0.370 32.172 32.600 -0.097 0.000 1.461 226 M HN 0.555 nan 8.290 nan 0.000 0.514 227 S N -0.665 114.970 115.700 -0.108 0.000 2.627 227 S HA 0.515 4.982 4.470 -0.004 0.000 0.283 227 S C -0.421 173.768 174.600 -0.685 0.000 1.127 227 S CA -1.032 57.002 58.200 -0.277 0.000 0.863 227 S CB 2.524 65.590 63.200 -0.224 0.000 1.121 227 S HN 0.181 nan 8.310 nan 0.000 0.479 228 K N 1.178 120.881 120.400 -1.162 0.000 2.361 228 K HA 0.109 4.426 4.320 -0.004 0.000 0.283 228 K C -0.580 175.538 176.600 -0.804 0.000 1.078 228 K CA 0.399 55.667 56.287 -1.699 0.000 1.041 228 K CB -0.088 31.699 32.500 -1.188 0.000 0.932 228 K HN 0.604 nan 8.250 nan 0.000 0.462 229 K N 4.101 124.140 120.400 -0.602 0.000 2.501 229 K HA 0.228 4.546 4.320 -0.004 0.000 0.252 229 K C -0.593 175.966 176.600 -0.069 0.000 0.934 229 K CA -0.610 55.510 56.287 -0.278 0.000 0.797 229 K CB 1.116 33.434 32.500 -0.303 0.000 1.270 229 K HN 0.423 nan 8.250 nan 0.000 0.431 230 K N 0.651 120.993 120.400 -0.098 0.000 2.588 230 K HA 0.025 4.343 4.320 -0.004 0.000 0.216 230 K C 0.999 177.384 176.600 -0.358 0.000 1.382 230 K CA 0.321 56.507 56.287 -0.169 0.000 1.008 230 K CB 1.137 33.590 32.500 -0.079 0.000 1.138 230 K HN 0.607 nan 8.250 nan 0.000 0.619 231 S N 1.152 116.700 115.700 -0.254 0.000 2.501 231 S HA -0.094 4.374 4.470 -0.004 0.000 0.220 231 S C 1.777 176.148 174.600 -0.382 0.000 0.997 231 S CA 0.319 58.344 58.200 -0.292 0.000 0.919 231 S CB -0.527 62.624 63.200 -0.081 0.000 0.778 231 S HN 0.408 nan 8.310 nan 0.000 0.523 232 H N 0.034 118.823 119.070 -0.469 0.000 2.563 232 H HA 0.112 4.665 4.556 -0.004 0.000 0.272 232 H C 1.155 176.273 175.328 -0.349 0.000 1.005 232 H CA 0.899 56.729 56.048 -0.364 0.000 1.171 232 H CB -0.696 28.872 29.762 -0.323 0.000 1.351 232 H HN 0.500 nan 8.280 nan 0.000 0.602 233 H N 1.740 120.414 119.070 -0.660 0.000 2.329 233 H HA -0.035 4.519 4.556 -0.004 0.000 0.306 233 H C 1.204 176.346 175.328 -0.310 0.000 1.062 233 H CA 1.193 56.917 56.048 -0.539 0.000 1.364 233 H CB -0.271 29.150 29.762 -0.569 0.000 1.409 233 H HN 0.732 nan 8.280 nan 0.000 0.519 234 H N 1.089 120.172 119.070 0.022 0.000 2.930 234 H HA 0.204 4.758 4.556 -0.004 0.000 0.307 234 H C 0.548 175.903 175.328 0.045 0.000 1.247 234 H CA -0.037 56.031 56.048 0.034 0.000 1.181 234 H CB -0.208 29.578 29.762 0.040 0.000 1.390 234 H HN 0.223 nan 8.280 nan 0.000 0.549 235 K N 1.022 121.476 120.400 0.091 0.000 2.525 235 K HA 0.005 4.323 4.320 -0.004 0.000 0.192 235 K C 1.180 177.875 176.600 0.158 0.000 1.029 235 K CA 0.167 56.521 56.287 0.111 0.000 1.029 235 K CB 0.254 32.804 32.500 0.084 0.000 0.814 235 K HN 0.316 nan 8.250 nan 0.000 0.503 236 K N 0.425 120.919 120.400 0.157 0.000 2.551 236 K HA 0.030 4.348 4.320 -0.004 0.000 0.192 236 K C 0.802 177.503 176.600 0.168 0.000 1.027 236 K CA 0.411 56.797 56.287 0.166 0.000 1.059 236 K CB 0.109 32.686 32.500 0.129 0.000 0.831 236 K HN 0.235 nan 8.250 nan 0.000 0.508 237 N N 0.293 119.081 118.700 0.146 0.000 2.257 237 N HA -0.027 4.710 4.740 -0.004 0.000 0.200 237 N C 0.303 175.784 175.510 -0.047 0.000 1.163 237 N CA 0.084 53.161 53.050 0.045 0.000 0.891 237 N CB 0.523 39.002 38.487 -0.015 0.000 1.067 237 N HN 0.060 nan 8.380 nan 0.000 0.497 238 D N 0.550 120.969 120.400 0.031 0.000 2.221 238 D HA -0.098 4.539 4.640 -0.004 0.000 0.204 238 D C -0.093 175.948 176.300 -0.431 0.000 0.982 238 D CA 1.246 55.133 54.000 -0.190 0.000 0.857 238 D CB -0.022 40.578 40.800 -0.333 0.000 0.934 238 D HN 0.209 nan 8.370 nan 0.000 0.475 239 F N -0.004 120.006 119.950 0.099 0.000 2.532 239 F HA 0.350 4.875 4.527 -0.004 0.000 0.313 239 F C 1.123 177.094 175.800 0.285 0.000 1.301 239 F CA -0.333 57.737 58.000 0.116 0.000 1.154 239 F CB 0.579 39.560 39.000 -0.033 0.000 1.335 239 F HN -0.247 nan 8.300 nan 0.000 0.542 240 Q N -0.139 119.944 119.800 0.471 0.000 2.086 240 Q HA 0.175 4.512 4.340 -0.004 0.000 0.220 240 Q C -1.207 175.137 176.000 0.575 0.000 0.792 240 Q CA -0.341 55.794 55.803 0.552 0.000 1.062 240 Q CB 0.620 29.622 28.738 0.439 0.000 1.198 240 Q HN 0.440 nan 8.270 nan 0.000 0.466 241 W N 0.266 121.645 121.300 0.130 0.000 3.080 241 W HA -0.255 4.403 4.660 -0.004 0.000 0.450 241 W C -0.663 175.633 176.519 -0.371 0.000 1.857 241 W CA -0.055 57.221 57.345 -0.116 0.000 0.459 241 W CB -1.032 28.434 29.460 0.009 0.000 2.859 241 W HN 0.231 nan 8.180 nan 0.000 0.417 242 I N 3.246 123.494 120.570 -0.537 0.000 2.740 242 I HA 0.916 5.083 4.170 -0.004 0.000 0.303 242 I C 0.404 176.287 176.117 -0.391 0.000 1.044 242 I CA -0.896 60.035 61.300 -0.614 0.000 1.064 242 I CB 2.015 39.260 38.000 -1.257 0.000 1.249 242 I HN 0.389 nan 8.210 nan 0.000 0.433 243 G N 4.435 112.882 108.800 -0.589 0.000 2.452 243 G HA2 0.459 4.417 3.960 -0.004 0.000 0.324 243 G HA3 0.459 4.417 3.960 -0.004 0.000 0.324 243 G C -1.188 173.586 174.900 -0.209 0.000 1.214 243 G CA -0.548 44.093 45.100 -0.764 0.000 0.947 243 G HN 0.820 nan 8.290 nan 0.000 0.478 244 C N 2.532 121.838 119.300 0.011 0.000 2.624 244 C HA 0.215 4.672 4.460 -0.004 0.000 0.397 244 C C 1.673 176.628 174.990 -0.059 0.000 1.331 244 C CA -0.323 58.768 59.018 0.120 0.000 1.716 244 C CB -0.330 27.514 27.740 0.173 0.000 2.452 244 C HN 0.890 nan 8.230 nan 0.000 0.586 245 D N 2.937 123.276 120.400 -0.102 0.000 2.351 245 D HA -0.081 4.557 4.640 -0.004 0.000 0.216 245 D C 1.813 178.146 176.300 0.055 0.000 0.968 245 D CA 1.633 55.581 54.000 -0.086 0.000 0.899 245 D CB 0.439 41.115 40.800 -0.206 0.000 0.907 245 D HN 0.648 nan 8.370 nan 0.000 0.514 246 S N -1.662 114.107 115.700 0.114 0.000 2.583 246 S HA -0.026 4.441 4.470 -0.004 0.000 0.203 246 S C 2.046 176.676 174.600 0.049 0.000 0.952 246 S CA 0.486 58.748 58.200 0.104 0.000 0.887 246 S CB -0.585 62.666 63.200 0.086 0.000 0.857 246 S HN 0.569 nan 8.310 nan 0.000 0.611 247 C N 2.270 121.600 119.300 0.050 0.000 2.576 247 C HA 0.389 4.847 4.460 -0.004 0.000 0.267 247 C C 1.021 176.018 174.990 0.011 0.000 1.364 247 C CA 0.092 59.135 59.018 0.042 0.000 1.723 247 C CB -1.157 26.621 27.740 0.064 0.000 1.778 247 C HN 0.636 nan 8.230 nan 0.000 0.572 248 Q N 0.592 120.377 119.800 -0.025 0.000 2.348 248 Q HA -0.203 4.135 4.340 -0.004 0.000 0.221 248 Q C 0.478 176.402 176.000 -0.127 0.000 0.735 248 Q CA 1.953 57.699 55.803 -0.095 0.000 1.351 248 Q CB -2.737 25.982 28.738 -0.031 0.000 1.640 248 Q HN 1.009 nan 8.270 nan 0.000 0.667 249 T N -2.407 112.102 114.554 -0.075 0.000 2.901 249 T HA 0.321 4.669 4.350 -0.004 0.000 0.301 249 T C 0.085 174.662 174.700 -0.204 0.000 1.012 249 T CA -0.471 61.558 62.100 -0.118 0.000 1.135 249 T CB 0.660 69.416 68.868 -0.187 0.000 0.936 249 T HN 0.221 nan 8.240 nan 0.000 0.539 250 W N 2.121 123.312 121.300 -0.183 0.000 2.376 250 W HA 0.575 5.233 4.660 -0.004 0.000 0.322 250 W C -0.576 175.811 176.519 -0.221 0.000 1.160 250 W CA -0.628 56.700 57.345 -0.029 0.000 1.218 250 W CB 0.796 30.329 29.460 0.122 0.000 1.205 250 W HN 0.656 nan 8.180 nan 0.000 0.559 251 Y N 0.105 120.495 120.300 0.149 0.000 2.562 251 Y HA 0.203 4.751 4.550 -0.004 0.000 0.343 251 Y C 1.211 176.769 175.900 -0.570 0.000 1.025 251 Y CA -0.913 57.074 58.100 -0.190 0.000 1.082 251 Y CB 1.429 39.783 38.460 -0.178 0.000 1.264 251 Y HN 0.475 nan 8.280 nan 0.000 0.478 252 H N 0.610 119.316 119.070 -0.607 0.000 2.256 252 H HA -0.091 4.463 4.556 -0.004 0.000 0.299 252 H C 0.280 175.294 175.328 -0.524 0.000 1.071 252 H CA 3.322 58.875 56.048 -0.826 0.000 1.280 252 H CB 0.249 29.690 29.762 -0.534 0.000 1.370 252 H HN 0.753 nan 8.280 nan 0.000 0.490 253 F N -4.188 115.585 119.950 -0.295 0.000 1.812 253 F HA -0.218 4.307 4.527 -0.004 0.000 0.249 253 F C 1.305 176.899 175.800 -0.343 0.000 1.281 253 F CA 0.110 57.809 58.000 -0.502 0.000 1.195 253 F CB -0.700 37.843 39.000 -0.763 0.000 2.117 253 F HN -0.147 nan 8.300 nan 0.000 0.101 254 L N 0.907 122.072 121.223 -0.096 0.000 2.051 254 L HA -0.352 3.985 4.340 -0.004 0.000 0.214 254 L C 1.768 178.622 176.870 -0.028 0.000 1.076 254 L CA 2.118 56.911 54.840 -0.079 0.000 0.758 254 L CB -0.555 41.327 42.059 -0.296 0.000 0.890 254 L HN 0.528 nan 8.230 nan 0.000 0.433 255 C N -1.205 118.082 119.300 -0.022 0.000 2.576 255 C HA 0.015 4.473 4.460 -0.004 0.000 0.267 255 C C 2.697 177.716 174.990 0.048 0.000 1.364 255 C CA 0.483 59.537 59.018 0.060 0.000 1.723 255 C CB -1.471 26.347 27.740 0.130 0.000 1.778 255 C HN 0.647 nan 8.230 nan 0.000 0.572 256 S N 0.013 115.668 115.700 -0.076 0.000 2.548 256 S HA 0.342 4.810 4.470 -0.004 0.000 0.215 256 S C 1.602 176.126 174.600 -0.126 0.000 0.976 256 S CA 0.953 58.981 58.200 -0.287 0.000 0.908 256 S CB -0.258 62.720 63.200 -0.370 0.000 0.781 256 S HN 0.999 nan 8.310 nan 0.000 0.519 257 G N 0.416 109.201 108.800 -0.024 0.000 2.176 257 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.253 257 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.253 257 G C -0.172 174.779 174.900 0.085 0.000 0.979 257 G CA 0.206 45.320 45.100 0.024 0.000 0.641 257 G HN 0.472 nan 8.290 nan 0.000 0.530 258 L N 1.390 122.691 121.223 0.130 0.000 2.417 258 L HA 0.529 4.867 4.340 -0.004 0.000 0.268 258 L C 0.812 177.802 176.870 0.200 0.000 1.158 258 L CA -0.151 54.808 54.840 0.199 0.000 0.819 258 L CB 0.843 43.069 42.059 0.279 0.000 1.112 258 L HN 0.319 nan 8.230 nan 0.000 0.458 259 E N 1.448 121.676 120.200 0.046 0.000 2.250 259 E HA 0.117 4.465 4.350 -0.004 0.000 0.269 259 E C 0.177 176.577 176.600 -0.333 0.000 1.018 259 E CA -0.528 55.849 56.400 -0.039 0.000 0.873 259 E CB 1.120 30.843 29.700 0.038 0.000 1.134 259 E HN 0.537 nan 8.360 nan 0.000 0.403 260 Q N 1.654 121.174 119.800 -0.466 0.000 2.173 260 Q HA -0.246 4.092 4.340 -0.004 0.000 0.208 260 Q C 1.692 177.235 176.000 -0.762 0.000 0.989 260 Q CA 2.195 57.385 55.803 -1.022 0.000 0.872 260 Q CB -0.228 28.290 28.738 -0.366 0.000 0.909 260 Q HN 0.711 nan 8.270 nan 0.000 0.420 261 F N 0.334 120.053 119.950 -0.385 0.000 2.558 261 F HA 0.086 4.611 4.527 -0.003 0.000 0.298 261 F C 1.247 176.793 175.800 -0.424 0.000 1.119 261 F CA 0.832 58.569 58.000 -0.438 0.000 1.451 261 F CB -0.206 38.743 39.000 -0.085 0.000 1.091 261 F HN 0.136 nan 8.300 nan 0.000 0.563 262 E N -1.519 118.050 120.200 -1.052 0.000 2.481 262 E HA -0.053 4.295 4.350 -0.004 0.000 0.198 262 E C 1.121 177.497 176.600 -0.373 0.000 1.027 262 E CA -0.201 55.700 56.400 -0.831 0.000 0.900 262 E CB -0.652 28.548 29.700 -0.833 0.000 0.993 262 E HN 0.310 nan 8.360 nan 0.000 0.482 263 Y N 1.230 121.288 120.300 -0.405 0.000 2.102 263 Y HA -0.278 4.270 4.550 -0.004 0.000 0.280 263 Y C 2.097 177.889 175.900 -0.181 0.000 1.178 263 Y CA 1.280 59.216 58.100 -0.275 0.000 1.146 263 Y CB -0.995 37.171 38.460 -0.490 0.000 0.968 263 Y HN 0.415 nan 8.280 nan 0.000 0.504 264 Y N -2.221 117.952 120.300 -0.211 0.000 2.457 264 Y HA 0.341 4.889 4.550 -0.004 0.000 0.263 264 Y C 1.411 177.108 175.900 -0.339 0.000 1.164 264 Y CA -0.080 57.838 58.100 -0.304 0.000 1.274 264 Y CB -0.742 37.478 38.460 -0.399 0.000 1.097 264 Y HN -0.032 nan 8.280 nan 0.000 0.523 265 L N -0.328 120.391 121.223 -0.840 0.000 2.131 265 L HA -0.014 4.323 4.340 -0.004 0.000 0.206 265 L C -0.057 176.709 176.870 -0.173 0.000 1.087 265 L CA 0.425 54.823 54.840 -0.738 0.000 0.767 265 L CB -0.281 41.221 42.059 -0.928 0.000 0.917 265 L HN 0.140 nan 8.230 nan 0.000 0.441 266 Y N -0.383 120.001 120.300 0.140 0.000 2.320 266 Y HA 0.137 4.685 4.550 -0.004 0.000 0.334 266 Y C 1.166 177.047 175.900 -0.032 0.000 1.055 266 Y CA -0.872 57.285 58.100 0.094 0.000 1.143 266 Y CB 0.969 39.472 38.460 0.072 0.000 1.193 266 Y HN -0.066 nan 8.280 nan 0.000 0.477 267 E N 1.888 121.929 120.200 -0.264 0.000 2.099 267 E HA 0.063 4.410 4.350 -0.004 0.000 0.191 267 E C -0.248 176.182 176.600 -0.283 0.000 0.962 267 E CA 0.474 56.492 56.400 -0.637 0.000 0.826 267 E CB 0.361 29.531 29.700 -0.883 0.000 0.788 267 E HN 0.494 nan 8.360 nan 0.000 0.461 268 K N 0.857 121.103 120.400 -0.258 0.000 2.316 268 K HA 0.194 4.512 4.320 -0.004 0.000 0.267 268 K C -1.290 174.962 176.600 -0.581 0.000 1.025 268 K CA -0.497 55.548 56.287 -0.404 0.000 0.896 268 K CB 1.145 33.379 32.500 -0.442 0.000 1.124 268 K HN 0.003 nan 8.250 nan 0.000 0.451 269 F N 4.058 123.610 119.950 -0.663 0.000 2.415 269 F HA 0.430 4.954 4.527 -0.004 0.000 0.348 269 F C -1.149 174.217 175.800 -0.724 0.000 1.119 269 F CA -0.723 56.908 58.000 -0.615 0.000 1.069 269 F CB 0.549 39.354 39.000 -0.325 0.000 1.124 269 F HN 0.357 nan 8.300 nan 0.000 0.472 270 F N 6.529 125.822 119.950 -1.095 0.000 2.403 270 F HA 0.326 4.851 4.527 -0.004 0.000 0.355 270 F C 0.445 175.471 175.800 -1.289 0.000 1.119 270 F CA -1.129 56.303 58.000 -0.946 0.000 1.007 270 F CB 0.704 39.353 39.000 -0.584 0.000 1.194 270 F HN 0.694 nan 8.300 nan 0.000 0.443 271 C N 2.742 121.486 119.300 -0.928 0.000 2.745 271 C HA 0.188 4.645 4.460 -0.004 0.000 0.387 271 C C -1.038 173.736 174.990 -0.361 0.000 1.312 271 C CA -1.068 57.556 59.018 -0.658 0.000 2.204 271 C CB 0.702 28.264 27.740 -0.297 0.000 2.686 271 C HN 0.632 nan 8.230 nan 0.000 0.705 272 P HA -0.167 nan 4.420 nan 0.000 0.217 272 P C 1.285 178.519 177.300 -0.110 0.000 1.158 272 P CA 2.174 65.187 63.100 -0.146 0.000 0.887 272 P CB -0.114 31.533 31.700 -0.087 0.000 0.792 273 K N -1.923 118.445 120.400 -0.054 0.000 2.504 273 K HA -0.012 4.305 4.320 -0.004 0.000 0.195 273 K C 1.486 178.081 176.600 -0.008 0.000 1.036 273 K CA 0.703 56.993 56.287 0.005 0.000 0.984 273 K CB -0.331 32.210 32.500 0.069 0.000 0.788 273 K HN 0.246 nan 8.250 nan 0.000 0.488 274 C N -0.946 118.256 119.300 -0.163 0.000 2.964 274 C HA 0.095 4.553 4.460 -0.004 0.000 0.358 274 C C 2.390 176.955 174.990 -0.708 0.000 1.289 274 C CA -0.326 58.432 59.018 -0.434 0.000 1.856 274 C CB -0.022 27.542 27.740 -0.294 0.000 2.488 274 C HN 0.168 nan 8.230 nan 0.000 0.604 275 V N 2.825 122.470 119.914 -0.448 0.000 2.277 275 V HA -0.225 3.892 4.120 -0.004 0.000 0.253 275 V C -0.222 175.589 176.094 -0.471 0.000 1.067 275 V CA 2.657 64.679 62.300 -0.465 0.000 1.047 275 V CB -1.742 29.872 31.823 -0.349 0.000 0.649 275 V HN 0.360 nan 8.190 nan 0.000 0.447 276 P HA -0.196 nan 4.420 nan 0.000 0.218 276 P C 1.264 178.476 177.300 -0.147 0.000 1.154 276 P CA 2.213 65.216 63.100 -0.161 0.000 0.872 276 P CB -0.212 31.496 31.700 0.014 0.000 0.790 277 H N -4.021 114.915 119.070 -0.224 0.000 2.740 277 H HA 0.279 4.832 4.556 -0.004 0.000 0.265 277 H C 1.187 176.335 175.328 -0.300 0.000 0.978 277 H CA 1.231 57.149 56.048 -0.216 0.000 1.198 277 H CB -0.775 28.887 29.762 -0.166 0.000 1.467 277 H HN 0.145 nan 8.280 nan 0.000 0.511 278 T N -2.450 111.689 114.554 -0.691 0.000 3.040 278 T HA 0.428 4.775 4.350 -0.004 0.000 0.252 278 T C 1.256 175.494 174.700 -0.769 0.000 1.064 278 T CA 0.452 62.031 62.100 -0.869 0.000 1.110 278 T CB 0.365 68.344 68.868 -1.483 0.000 0.921 278 T HN 0.697 nan 8.240 nan 0.000 0.480 279 G N 1.067 109.515 108.800 -0.588 0.000 2.631 279 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.504 279 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.504 279 G C -0.996 173.661 174.900 -0.405 0.000 1.306 279 G CA -0.742 44.104 45.100 -0.423 0.000 0.897 279 G HN 0.616 nan 8.290 nan 0.000 0.520 280 H N 0.229 119.248 119.070 -0.085 0.000 2.551 280 H HA 0.502 5.056 4.556 -0.004 0.000 0.358 280 H C 1.134 176.497 175.328 0.058 0.000 1.151 280 H CA 0.398 56.419 56.048 -0.047 0.000 1.374 280 H CB 1.059 30.793 29.762 -0.046 0.000 1.473 280 H HN 0.591 nan 8.280 nan 0.000 0.574 281 S N 1.624 117.332 115.700 0.013 0.000 2.558 281 S HA -0.024 4.444 4.470 -0.004 0.000 0.287 281 S C 0.584 175.130 174.600 -0.089 0.000 1.321 281 S CA -0.260 57.782 58.200 -0.263 0.000 1.048 281 S CB 0.064 62.714 63.200 -0.917 0.000 0.844 281 S HN 0.275 nan 8.310 nan 0.000 0.512 282 I N 3.049 123.576 120.570 -0.072 0.000 2.342 282 I HA 0.246 4.413 4.170 -0.004 0.000 0.291 282 I C 0.886 177.094 176.117 0.151 0.000 1.010 282 I CA -0.004 61.334 61.300 0.064 0.000 1.308 282 I CB 0.751 38.768 38.000 0.029 0.000 1.400 282 I HN 0.532 nan 8.210 nan 0.000 0.488 283 R N 4.707 125.358 120.500 0.250 0.000 2.577 283 R HA 0.359 4.697 4.340 -0.004 0.000 0.269 283 R C -0.790 175.660 176.300 0.251 0.000 1.084 283 R CA -0.812 55.481 56.100 0.322 0.000 1.163 283 R CB 0.249 30.743 30.300 0.323 0.000 1.100 283 R HN 0.329 nan 8.270 nan 0.000 0.547 284 Y N 1.161 121.609 120.300 0.247 0.000 2.683 284 Y HA -0.064 4.483 4.550 -0.004 0.000 0.340 284 Y C 0.943 177.067 175.900 0.374 0.000 1.245 284 Y CA 0.522 58.778 58.100 0.261 0.000 1.485 284 Y CB 0.360 38.930 38.460 0.184 0.000 1.328 284 Y HN 0.293 nan 8.280 nan 0.000 0.603 285 K N 1.226 121.869 120.400 0.405 0.000 2.382 285 K HA 0.159 4.476 4.320 -0.004 0.000 0.275 285 K C -0.873 175.997 176.600 0.450 0.000 1.009 285 K CA -0.253 56.233 56.287 0.332 0.000 0.970 285 K CB 0.503 33.133 32.500 0.216 0.000 0.934 285 K HN 0.358 nan 8.250 nan 0.000 0.479 286 V N 5.348 125.468 119.914 0.342 0.000 2.341 286 V HA -0.034 4.084 4.120 -0.004 0.000 0.248 286 V C 0.941 177.183 176.094 0.248 0.000 1.107 286 V CA 0.067 62.574 62.300 0.346 0.000 1.069 286 V CB 0.232 32.118 31.823 0.105 0.000 1.177 286 V HN 0.659 nan 8.190 nan 0.000 0.492 287 V N 3.306 123.382 119.914 0.270 0.000 2.725 287 V HA 0.199 4.316 4.120 -0.004 0.000 0.247 287 V C 1.355 177.518 176.094 0.115 0.000 1.058 287 V CA 1.292 63.693 62.300 0.169 0.000 1.080 287 V CB 0.176 32.091 31.823 0.154 0.000 0.713 287 V HN 0.819 nan 8.190 nan 0.000 0.465 288 A N 0.033 122.893 122.820 0.067 0.000 3.030 288 A HA 0.617 4.935 4.320 -0.004 0.000 0.335 288 A C -1.959 175.528 177.584 -0.162 0.000 1.089 288 A CA -0.944 51.013 52.037 -0.134 0.000 0.807 288 A CB 0.546 19.349 19.000 -0.329 0.000 1.099 288 A HN 0.252 nan 8.150 nan 0.000 0.474 289 P HA -0.176 nan 4.420 nan 0.000 0.223 289 P C 0.930 178.210 177.300 -0.033 0.000 1.144 289 P CA 1.312 64.402 63.100 -0.016 0.000 0.783 289 P CB -0.111 31.588 31.700 -0.002 0.000 0.771 290 H N -2.443 116.612 119.070 -0.025 0.000 2.526 290 H HA 0.295 4.849 4.556 -0.004 0.000 0.274 290 H C 0.243 175.509 175.328 -0.103 0.000 0.999 290 H CA -0.041 55.983 56.048 -0.040 0.000 1.157 290 H CB 0.062 29.806 29.762 -0.031 0.000 1.407 290 H HN -0.026 nan 8.280 nan 0.000 0.568 291 R N 0.200 120.470 120.500 -0.384 0.000 2.750 291 R HA 0.185 4.522 4.340 -0.004 0.000 0.281 291 R C 0.264 176.471 176.300 -0.156 0.000 0.972 291 R CA -0.871 54.993 56.100 -0.392 0.000 0.912 291 R CB 0.806 30.829 30.300 -0.462 0.000 1.187 291 R HN 0.150 nan 8.270 nan 0.000 0.464 292 Y N 0.993 121.254 120.300 -0.065 0.000 2.165 292 Y HA -0.120 4.428 4.550 -0.004 0.000 0.286 292 Y C 1.155 176.990 175.900 -0.108 0.000 1.155 292 Y CA 0.831 58.929 58.100 -0.003 0.000 1.164 292 Y CB 0.132 38.566 38.460 -0.044 0.000 0.978 292 Y HN 0.114 nan 8.280 nan 0.000 0.513 293 R N 2.186 122.551 120.500 -0.225 0.000 4.138 293 R HA -0.026 4.312 4.340 -0.004 0.000 0.206 293 R C 0.534 176.281 176.300 -0.922 0.000 1.667 293 R CA -0.204 55.385 56.100 -0.851 0.000 1.481 293 R CB -0.581 29.241 30.300 -0.797 0.000 1.388 293 R HN 0.569 nan 8.270 nan 0.000 0.776 294 W N 0.951 122.015 121.300 -0.393 0.000 2.468 294 W HA -0.235 4.423 4.660 -0.004 0.000 0.262 294 W C 0.394 176.831 176.519 -0.136 0.000 1.241 294 W CA 0.463 57.686 57.345 -0.203 0.000 1.232 294 W CB -0.749 28.705 29.460 -0.011 0.000 1.124 294 W HN 0.434 nan 8.180 nan 0.000 0.597 295 Y N 1.078 121.128 120.300 -0.416 0.000 2.448 295 Y HA 0.337 4.884 4.550 -0.004 0.000 0.289 295 Y C 1.374 177.216 175.900 -0.097 0.000 1.114 295 Y CA 0.183 58.100 58.100 -0.304 0.000 1.235 295 Y CB -1.342 36.573 38.460 -0.908 0.000 1.045 295 Y HN -0.187 nan 8.280 nan 0.000 0.554 296 S N 2.443 117.942 115.700 -0.335 0.000 2.465 296 S HA 0.258 4.726 4.470 -0.004 0.000 0.279 296 S C -1.772 172.802 174.600 -0.042 0.000 1.201 296 S CA -1.525 56.611 58.200 -0.106 0.000 1.053 296 S CB 0.886 63.965 63.200 -0.202 0.000 0.953 296 S HN 0.049 nan 8.310 nan 0.000 0.488 297 P HA 0.037 nan 4.420 nan 0.000 0.222 297 P C 0.409 177.756 177.300 0.078 0.000 1.153 297 P CA 0.711 63.853 63.100 0.070 0.000 0.798 297 P CB -0.000 31.752 31.700 0.087 0.000 0.796 298 N N -0.231 118.509 118.700 0.066 0.000 2.585 298 N HA -0.108 4.630 4.740 -0.004 0.000 0.188 298 N C 1.119 176.719 175.510 0.150 0.000 1.102 298 N CA 0.812 53.922 53.050 0.100 0.000 0.920 298 N CB -0.437 38.092 38.487 0.069 0.000 0.963 298 N HN 0.346 nan 8.380 nan 0.000 0.447 299 E N -0.466 119.762 120.200 0.046 0.000 2.526 299 E HA 0.053 4.401 4.350 -0.004 0.000 0.208 299 E C 1.001 177.580 176.600 -0.036 0.000 0.997 299 E CA -0.114 56.250 56.400 -0.059 0.000 0.961 299 E CB 0.337 29.936 29.700 -0.169 0.000 1.030 299 E HN 0.280 nan 8.360 nan 0.000 0.483 300 K N 1.574 122.032 120.400 0.097 0.000 2.281 300 K HA -0.170 4.148 4.320 -0.004 0.000 0.203 300 K C 1.917 178.697 176.600 0.300 0.000 1.046 300 K CA 1.359 57.757 56.287 0.184 0.000 0.938 300 K CB 0.017 32.621 32.500 0.172 0.000 0.737 300 K HN 0.293 nan 8.250 nan 0.000 0.458 301 H N -0.767 118.375 119.070 0.120 0.000 2.575 301 H HA 0.153 4.706 4.556 -0.004 0.000 0.267 301 H C 0.573 175.947 175.328 0.078 0.000 0.966 301 H CA -0.342 55.754 56.048 0.080 0.000 1.165 301 H CB -0.218 29.567 29.762 0.039 0.000 1.433 301 H HN 0.048 nan 8.280 nan 0.000 0.544 302 L N 1.195 122.205 121.223 -0.355 0.000 2.475 302 L HA 0.347 4.685 4.340 -0.004 0.000 0.253 302 L C 1.244 178.093 176.870 -0.035 0.000 1.198 302 L CA -0.340 54.330 54.840 -0.284 0.000 0.814 302 L CB 0.515 42.384 42.059 -0.316 0.000 1.134 302 L HN 0.182 nan 8.230 nan 0.000 0.478 303 G N 0.248 109.018 108.800 -0.050 0.000 2.594 303 G HA2 0.321 4.278 3.960 -0.004 0.000 0.243 303 G HA3 0.321 4.278 3.960 -0.004 0.000 0.243 303 G C -0.147 174.787 174.900 0.056 0.000 1.229 303 G CA -0.683 44.413 45.100 -0.006 0.000 0.843 303 G HN 0.441 nan 8.290 nan 0.000 0.578 304 I N 1.121 121.732 120.570 0.067 0.000 2.517 304 I HA 0.045 4.213 4.170 -0.004 0.000 0.285 304 I C 0.537 176.670 176.117 0.027 0.000 1.106 304 I CA 0.343 61.715 61.300 0.119 0.000 1.402 304 I CB 0.364 38.456 38.000 0.154 0.000 1.399 304 I HN 0.452 nan 8.210 nan 0.000 0.535 305 E N 4.983 125.105 120.200 -0.129 0.000 2.266 305 E HA 0.138 4.486 4.350 -0.004 0.000 0.277 305 E C 0.851 177.235 176.600 -0.359 0.000 1.018 305 E CA -0.582 55.600 56.400 -0.364 0.000 0.840 305 E CB 2.140 31.250 29.700 -0.982 0.000 1.082 305 E HN 0.412 nan 8.360 nan 0.000 0.395 306 V N 2.795 122.418 119.914 -0.485 0.000 2.453 306 V HA -0.233 3.884 4.120 -0.004 0.000 0.252 306 V C 1.879 177.414 176.094 -0.932 0.000 1.068 306 V CA 2.450 64.035 62.300 -1.192 0.000 1.070 306 V CB -0.541 30.843 31.823 -0.730 0.000 0.664 306 V HN 0.948 nan 8.190 nan 0.000 0.461 307 G N -0.233 108.535 108.800 -0.053 0.000 2.603 307 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.214 307 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.214 307 G C 0.906 176.006 174.900 0.333 0.000 1.140 307 G CA 0.652 45.865 45.100 0.188 0.000 0.800 307 G HN 0.635 nan 8.290 nan 0.000 0.533 308 S N -0.147 115.735 115.700 0.304 0.000 2.580 308 S HA 0.115 4.583 4.470 -0.004 0.000 0.266 308 S C 1.433 176.155 174.600 0.202 0.000 1.354 308 S CA 0.291 58.647 58.200 0.261 0.000 1.008 308 S CB 1.522 64.772 63.200 0.084 0.000 0.898 308 S HN 0.285 nan 8.310 nan 0.000 0.555 309 K N 0.756 121.049 120.400 -0.180 0.000 2.009 309 K HA -0.160 4.158 4.320 -0.004 0.000 0.210 309 K C 2.004 178.547 176.600 -0.095 0.000 1.049 309 K CA 2.066 58.063 56.287 -0.483 0.000 0.929 309 K CB -1.108 30.731 32.500 -1.101 0.000 0.714 309 K HN 0.798 nan 8.250 nan 0.000 0.440 310 T N 0.219 114.749 114.554 -0.041 0.000 2.684 310 T HA -0.210 4.137 4.350 -0.004 0.000 0.267 310 T C 1.220 175.962 174.700 0.069 0.000 1.036 310 T CA 1.744 63.858 62.100 0.024 0.000 1.148 310 T CB -0.485 68.433 68.868 0.084 0.000 0.863 310 T HN 0.545 nan 8.240 nan 0.000 0.436 311 W N 1.492 122.766 121.300 -0.043 0.000 2.335 311 W HA -0.081 4.577 4.660 -0.004 0.000 0.311 311 W C 1.890 178.370 176.519 -0.064 0.000 1.213 311 W CA 0.958 58.264 57.345 -0.064 0.000 1.274 311 W CB -0.414 28.991 29.460 -0.091 0.000 1.148 311 W HN 0.185 nan 8.180 nan 0.000 0.498 312 I N 0.465 121.208 120.570 0.289 0.000 2.142 312 I HA -0.324 3.844 4.170 -0.004 0.000 0.240 312 I C 2.301 178.426 176.117 0.013 0.000 1.078 312 I CA 1.950 63.367 61.300 0.194 0.000 1.343 312 I CB -0.815 37.388 38.000 0.337 0.000 1.046 312 I HN 0.037 nan 8.210 nan 0.000 0.405 313 E N 0.561 120.768 120.200 0.012 0.000 2.070 313 E HA -0.307 4.041 4.350 -0.004 0.000 0.197 313 E C 1.887 178.416 176.600 -0.120 0.000 1.004 313 E CA 1.749 58.127 56.400 -0.037 0.000 0.805 313 E CB -0.209 29.472 29.700 -0.033 0.000 0.744 313 E HN 0.466 nan 8.360 nan 0.000 0.451 314 D N -0.044 120.248 120.400 -0.181 0.000 2.117 314 D HA -0.154 4.483 4.640 -0.004 0.000 0.197 314 D C 1.816 177.910 176.300 -0.344 0.000 0.987 314 D CA 0.706 54.559 54.000 -0.245 0.000 0.829 314 D CB -0.080 40.561 40.800 -0.266 0.000 0.961 314 D HN 0.116 nan 8.370 nan 0.000 0.460 315 F N 1.293 120.820 119.950 -0.706 0.000 2.202 315 F HA -0.144 4.380 4.527 -0.004 0.000 0.301 315 F C 2.203 177.718 175.800 -0.474 0.000 1.082 315 F CA 0.967 58.449 58.000 -0.863 0.000 1.313 315 F CB -0.082 38.035 39.000 -1.470 0.000 1.024 315 F HN -0.086 nan 8.300 nan 0.000 0.495 316 I N 0.227 120.562 120.570 -0.392 0.000 2.493 316 I HA -0.264 3.903 4.170 -0.004 0.000 0.254 316 I C 2.429 178.369 176.117 -0.295 0.000 1.160 316 I CA 1.603 62.710 61.300 -0.320 0.000 1.445 316 I CB -0.757 37.172 38.000 -0.117 0.000 1.086 316 I HN 0.313 nan 8.210 nan 0.000 0.433 317 T N -0.898 113.496 114.554 -0.267 0.000 3.023 317 T HA -0.113 4.235 4.350 -0.004 0.000 0.266 317 T C 1.748 176.315 174.700 -0.221 0.000 1.093 317 T CA 0.713 62.693 62.100 -0.200 0.000 1.129 317 T CB -0.159 68.615 68.868 -0.156 0.000 0.899 317 T HN 0.536 nan 8.240 nan 0.000 0.491 318 R N 0.628 120.931 120.500 -0.328 0.000 2.487 318 R HA 0.268 4.606 4.340 -0.004 0.000 0.272 318 R C 1.801 177.888 176.300 -0.355 0.000 0.928 318 R CA 0.520 56.450 56.100 -0.283 0.000 1.077 318 R CB -0.113 30.043 30.300 -0.240 0.000 1.265 318 R HN 0.465 nan 8.270 nan 0.000 0.537 319 E N 2.438 122.269 120.200 -0.615 0.000 2.204 319 E HA -0.241 4.107 4.350 -0.004 0.000 0.195 319 E C 1.034 177.546 176.600 -0.147 0.000 0.990 319 E CA 1.946 57.954 56.400 -0.653 0.000 0.821 319 E CB -0.695 28.376 29.700 -1.048 0.000 0.750 319 E HN 0.737 nan 8.360 nan 0.000 0.477 320 N N 0.372 119.001 118.700 -0.118 0.000 2.609 320 N HA -0.133 4.605 4.740 -0.004 0.000 0.190 320 N C 1.058 176.582 175.510 0.023 0.000 1.157 320 N CA 1.269 54.310 53.050 -0.015 0.000 0.918 320 N CB -0.248 38.220 38.487 -0.032 0.000 0.978 320 N HN 0.338 nan 8.380 nan 0.000 0.448 321 T N -3.310 111.253 114.554 0.015 0.000 3.122 321 T HA 0.207 4.554 4.350 -0.004 0.000 0.250 321 T C 0.362 175.131 174.700 0.115 0.000 1.067 321 T CA -0.527 61.602 62.100 0.048 0.000 0.966 321 T CB -0.303 68.577 68.868 0.021 0.000 1.002 321 T HN -0.047 nan 8.240 nan 0.000 0.542 322 V N 3.946 123.970 119.914 0.183 0.000 2.470 322 V HA 0.260 4.378 4.120 -0.004 0.000 0.276 322 V C -1.996 174.233 176.094 0.225 0.000 1.040 322 V CA -1.850 60.622 62.300 0.287 0.000 1.008 322 V CB 0.466 32.595 31.823 0.510 0.000 0.990 322 V HN 0.295 nan 8.190 nan 0.000 0.477 323 P HA 0.041 nan 4.420 nan 0.000 0.267 323 P C -0.032 177.355 177.300 0.144 0.000 1.201 323 P CA 0.312 63.497 63.100 0.141 0.000 0.775 323 P CB 0.355 32.130 31.700 0.125 0.000 0.854 324 S N 2.845 118.609 115.700 0.107 0.000 2.592 324 S HA 0.333 4.801 4.470 -0.004 0.000 0.271 324 S C -2.046 172.613 174.600 0.098 0.000 1.326 324 S CA -0.729 57.528 58.200 0.095 0.000 1.024 324 S CB -0.315 62.926 63.200 0.068 0.000 0.921 324 S HN 0.366 nan 8.310 nan 0.000 0.527 325 P HA 0.242 nan 4.420 nan 0.000 0.276 325 P C -0.102 177.244 177.300 0.078 0.000 1.244 325 P CA -0.583 62.581 63.100 0.106 0.000 0.801 325 P CB 0.194 31.956 31.700 0.103 0.000 1.006 326 T N -2.382 112.222 114.554 0.083 0.000 2.788 326 T HA 0.124 4.471 4.350 -0.004 0.000 0.287 326 T C 0.696 175.425 174.700 0.048 0.000 1.007 326 T CA -0.367 61.770 62.100 0.061 0.000 1.005 326 T CB 0.174 69.079 68.868 0.062 0.000 1.012 326 T HN 0.243 nan 8.240 nan 0.000 0.530 327 D N 0.025 120.444 120.400 0.033 0.000 2.371 327 D HA -0.026 4.611 4.640 -0.004 0.000 0.221 327 D C 1.134 177.440 176.300 0.010 0.000 0.986 327 D CA 0.541 54.549 54.000 0.013 0.000 0.899 327 D CB -0.023 40.785 40.800 0.015 0.000 0.902 327 D HN 0.546 nan 8.370 nan 0.000 0.530 328 D N 0.526 120.950 120.400 0.040 0.000 2.249 328 D HA -0.031 4.606 4.640 -0.004 0.000 0.205 328 D C 1.748 178.111 176.300 0.106 0.000 0.962 328 D CA 0.485 54.520 54.000 0.060 0.000 0.860 328 D CB 0.328 41.168 40.800 0.066 0.000 0.955 328 D HN 0.347 nan 8.370 nan 0.000 0.505 329 E N -0.008 120.274 120.200 0.136 0.000 2.060 329 E HA 0.013 4.361 4.350 -0.004 0.000 0.189 329 E C 0.851 177.447 176.600 -0.006 0.000 0.974 329 E CA 0.310 56.870 56.400 0.266 0.000 0.808 329 E CB 0.847 30.768 29.700 0.367 0.000 0.768 329 E HN 0.028 nan 8.360 nan 0.000 0.453 330 V N -0.965 118.909 119.914 -0.068 0.000 2.876 330 V HA 0.526 4.643 4.120 -0.004 0.000 0.312 330 V C -1.507 174.481 176.094 -0.177 0.000 1.085 330 V CA -1.110 61.079 62.300 -0.185 0.000 0.945 330 V CB 1.987 33.714 31.823 -0.160 0.000 1.017 330 V HN 0.194 nan 8.190 nan 0.000 0.428 331 C N 6.897 126.027 119.300 -0.283 0.000 2.340 331 C HA 0.714 5.171 4.460 -0.004 0.000 0.323 331 C C -0.341 174.631 174.990 -0.030 0.000 1.260 331 C CA -0.586 58.312 59.018 -0.200 0.000 1.464 331 C CB -0.366 27.112 27.740 -0.437 0.000 2.156 331 C HN 0.875 nan 8.230 nan 0.000 0.476 332 I N 7.511 128.098 120.570 0.028 0.000 2.330 332 I HA 0.472 4.640 4.170 -0.004 0.000 0.289 332 I C 0.192 176.371 176.117 0.103 0.000 1.001 332 I CA -0.249 61.089 61.300 0.063 0.000 1.193 332 I CB 1.190 39.209 38.000 0.033 0.000 1.345 332 I HN 0.588 nan 8.210 nan 0.000 0.461 333 V N 2.672 122.670 119.914 0.141 0.000 3.019 333 V HA 0.531 4.648 4.120 -0.004 0.000 0.317 333 V C 0.651 176.804 176.094 0.099 0.000 1.094 333 V CA -0.587 61.796 62.300 0.138 0.000 1.000 333 V CB 2.231 34.175 31.823 0.200 0.000 1.060 333 V HN 0.593 nan 8.190 nan 0.000 0.443 334 E N 1.682 121.936 120.200 0.089 0.000 2.076 334 E HA 0.053 4.400 4.350 -0.004 0.000 0.190 334 E C 0.128 176.771 176.600 0.072 0.000 0.979 334 E CA 1.638 58.082 56.400 0.073 0.000 0.807 334 E CB 0.044 29.785 29.700 0.069 0.000 0.761 334 E HN 1.066 nan 8.360 nan 0.000 0.454 335 D N -2.885 117.568 120.400 0.088 0.000 2.664 335 D HA 0.195 4.832 4.640 -0.004 0.000 0.292 335 D C 1.050 177.377 176.300 0.044 0.000 1.214 335 D CA -0.286 53.754 54.000 0.067 0.000 0.932 335 D CB 0.136 41.003 40.800 0.113 0.000 1.420 335 D HN -0.103 nan 8.370 nan 0.000 0.471 336 G N -1.011 107.748 108.800 -0.070 0.000 2.501 336 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.220 336 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.220 336 G C 0.649 175.481 174.900 -0.114 0.000 1.114 336 G CA 0.785 45.810 45.100 -0.125 0.000 0.757 336 G HN 0.421 nan 8.290 nan 0.000 0.559 337 Y N 0.513 120.826 120.300 0.023 0.000 2.243 337 Y HA 0.073 4.617 4.550 -0.010 0.000 0.293 337 Y C 2.763 178.656 175.900 -0.012 0.000 1.124 337 Y CA 1.155 59.252 58.100 -0.005 0.000 1.159 337 Y CB -0.098 38.358 38.460 -0.007 0.000 1.008 337 Y HN 0.279 nan 8.280 nan 0.000 0.527 338 E N -0.741 119.562 120.200 0.172 0.000 2.150 338 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 338 E C 1.856 178.496 176.600 0.068 0.000 0.985 338 E CA 1.043 57.508 56.400 0.109 0.000 0.814 338 E CB -0.367 29.404 29.700 0.119 0.000 0.752 338 E HN 0.433 nan 8.360 nan 0.000 0.466 339 F N 1.999 121.898 119.950 -0.086 0.000 2.102 339 F HA -0.163 4.361 4.527 -0.006 0.000 0.298 339 F C 2.365 177.973 175.800 -0.321 0.000 1.105 339 F CA 1.594 59.447 58.000 -0.245 0.000 1.239 339 F CB -0.110 38.666 39.000 -0.374 0.000 0.991 339 F HN -0.239 nan 8.300 nan 0.000 0.474 340 R N 0.169 120.384 120.500 -0.474 0.000 2.120 340 R HA -0.168 4.170 4.340 -0.004 0.000 0.234 340 R C 2.581 178.666 176.300 -0.359 0.000 1.123 340 R CA 1.606 57.385 56.100 -0.535 0.000 0.975 340 R CB -0.334 29.833 30.300 -0.220 0.000 0.866 340 R HN 0.362 nan 8.270 nan 0.000 0.446 341 R N -0.009 120.370 120.500 -0.201 0.000 2.073 341 R HA -0.074 4.264 4.340 -0.004 0.000 0.229 341 R C 1.660 177.889 176.300 -0.119 0.000 1.120 341 R CA 1.391 57.423 56.100 -0.113 0.000 0.967 341 R CB 0.055 30.336 30.300 -0.033 0.000 0.862 341 R HN 0.178 nan 8.270 nan 0.000 0.436 342 E N -0.070 120.065 120.200 -0.108 0.000 2.076 342 E HA -0.168 4.180 4.350 -0.004 0.000 0.190 342 E C 1.710 178.278 176.600 -0.052 0.000 0.979 342 E CA 0.823 57.225 56.400 0.002 0.000 0.807 342 E CB -0.252 29.562 29.700 0.191 0.000 0.761 342 E HN 0.333 nan 8.360 nan 0.000 0.454 343 F N 1.992 121.571 119.950 -0.618 0.000 2.126 343 F HA -0.252 4.273 4.527 -0.003 0.000 0.299 343 F C 2.331 177.863 175.800 -0.448 0.000 1.096 343 F CA 1.533 59.028 58.000 -0.843 0.000 1.255 343 F CB 0.300 38.212 39.000 -1.814 0.000 0.997 343 F HN -0.027 nan 8.300 nan 0.000 0.479 344 E N 0.418 120.399 120.200 -0.365 0.000 2.152 344 E HA -0.124 4.224 4.350 -0.004 0.000 0.192 344 E C 1.768 178.251 176.600 -0.196 0.000 0.983 344 E CA 1.014 57.240 56.400 -0.291 0.000 0.818 344 E CB -0.089 29.497 29.700 -0.190 0.000 0.758 344 E HN 0.310 nan 8.360 nan 0.000 0.467 345 K N -0.443 119.876 120.400 -0.136 0.000 2.525 345 K HA 0.086 4.404 4.320 -0.004 0.000 0.192 345 K C 0.793 177.363 176.600 -0.050 0.000 1.029 345 K CA 0.326 56.571 56.287 -0.070 0.000 1.029 345 K CB 0.264 32.745 32.500 -0.031 0.000 0.814 345 K HN 0.153 nan 8.250 nan 0.000 0.503 346 L N -1.035 120.140 121.223 -0.079 0.000 2.808 346 L HA 0.233 4.571 4.340 -0.004 0.000 0.246 346 L C 0.880 177.704 176.870 -0.076 0.000 1.153 346 L CA -0.027 54.794 54.840 -0.031 0.000 0.956 346 L CB 0.954 43.048 42.059 0.060 0.000 1.270 346 L HN 0.326 nan 8.230 nan 0.000 0.528 347 G N -0.838 107.876 108.800 -0.143 0.000 2.192 347 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.193 347 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.193 347 G C 0.693 175.453 174.900 -0.234 0.000 0.999 347 G CA -0.242 44.780 45.100 -0.130 0.000 0.659 347 G HN 0.712 nan 8.290 nan 0.000 0.503 348 G N -0.185 108.316 108.800 -0.498 0.000 2.598 348 G HA2 0.205 4.162 3.960 -0.004 0.000 0.244 348 G HA3 0.205 4.162 3.960 -0.004 0.000 0.244 348 G C 1.378 175.803 174.900 -0.790 0.000 1.302 348 G CA 1.860 46.470 45.100 -0.817 0.000 0.903 348 G HN 1.873 nan 8.290 nan 0.000 0.575 349 A N -1.373 121.256 122.820 -0.319 0.000 1.933 349 A HA 0.049 4.366 4.320 -0.004 0.000 0.218 349 A C 1.995 179.777 177.584 0.330 0.000 1.175 349 A CA 2.562 54.748 52.037 0.248 0.000 0.628 349 A CB -0.549 18.725 19.000 0.457 0.000 0.814 349 A HN 0.716 nan 8.150 nan 0.000 0.444 350 D N -0.048 120.458 120.400 0.175 0.000 2.265 350 D HA -0.097 4.540 4.640 -0.004 0.000 0.208 350 D C 0.586 176.983 176.300 0.161 0.000 0.977 350 D CA 1.266 55.369 54.000 0.172 0.000 0.871 350 D CB -0.361 40.501 40.800 0.102 0.000 0.925 350 D HN 0.728 nan 8.370 nan 0.000 0.485 351 N N -0.881 117.897 118.700 0.130 0.000 2.351 351 N HA 0.041 4.778 4.740 -0.004 0.000 0.254 351 N C -0.651 175.012 175.510 0.255 0.000 1.241 351 N CA -0.575 52.558 53.050 0.138 0.000 0.883 351 N CB 0.493 39.014 38.487 0.056 0.000 1.202 351 N HN 0.052 nan 8.380 nan 0.000 0.512 352 W N 1.628 123.017 121.300 0.149 0.000 2.419 352 W HA 0.387 5.046 4.660 -0.002 0.000 0.312 352 W C 0.641 177.363 176.519 0.339 0.000 1.323 352 W CA -0.629 56.897 57.345 0.302 0.000 1.293 352 W CB 0.426 30.214 29.460 0.547 0.000 1.324 352 W HN 0.151 nan 8.180 nan 0.000 0.512 353 G N 5.136 114.254 108.800 0.531 0.000 2.649 353 G HA2 0.044 4.002 3.960 -0.004 0.000 0.199 353 G HA3 0.044 4.002 3.960 -0.004 0.000 0.199 353 G C 0.025 175.167 174.900 0.404 0.000 1.085 353 G CA -0.369 44.923 45.100 0.321 0.000 0.804 353 G HN 0.353 nan 8.290 nan 0.000 0.671 354 K N 0.387 121.040 120.400 0.423 0.000 2.166 354 K HA 0.708 5.025 4.320 -0.004 0.000 0.245 354 K C -0.313 176.344 176.600 0.095 0.000 0.967 354 K CA -0.808 55.602 56.287 0.206 0.000 0.863 354 K CB 2.594 35.112 32.500 0.029 0.000 1.107 354 K HN 0.122 nan 8.250 nan 0.000 0.436 355 V N 0.849 120.544 119.914 -0.366 0.000 2.607 355 V HA 0.466 4.584 4.120 -0.004 0.000 0.289 355 V C -1.173 174.832 176.094 -0.149 0.000 1.053 355 V CA -0.413 61.746 62.300 -0.235 0.000 0.996 355 V CB -0.106 31.332 31.823 -0.642 0.000 0.995 355 V HN 0.681 nan 8.190 nan 0.000 0.476 356 F N 5.594 125.613 119.950 0.114 0.000 2.480 356 F HA 0.639 5.164 4.527 -0.003 0.000 0.329 356 F C 0.251 176.024 175.800 -0.044 0.000 1.091 356 F CA -0.718 57.325 58.000 0.073 0.000 0.972 356 F CB 2.076 41.168 39.000 0.155 0.000 1.150 356 F HN 0.457 nan 8.300 nan 0.000 0.467 357 M N 4.579 124.245 119.600 0.111 0.000 2.181 357 M HA 0.472 4.949 4.480 -0.004 0.000 0.323 357 M C -1.817 174.516 176.300 0.054 0.000 1.004 357 M CA -0.674 54.643 55.300 0.029 0.000 0.941 357 M CB 1.370 33.957 32.600 -0.022 0.000 1.579 357 M HN 0.333 nan 8.290 nan 0.000 0.427 358 V N 6.912 126.830 119.914 0.007 0.000 2.347 358 V HA 0.291 4.408 4.120 -0.004 0.000 0.280 358 V C 0.930 177.033 176.094 0.014 0.000 1.021 358 V CA -0.464 61.839 62.300 0.004 0.000 0.847 358 V CB 1.265 33.037 31.823 -0.085 0.000 0.990 358 V HN 0.882 nan 8.190 nan 0.000 0.444 359 K N 1.655 122.073 120.400 0.030 0.000 2.025 359 K HA -0.036 4.282 4.320 -0.004 0.000 0.207 359 K C 0.572 177.193 176.600 0.035 0.000 1.049 359 K CA 1.092 57.396 56.287 0.029 0.000 0.933 359 K CB 0.153 32.674 32.500 0.035 0.000 0.714 359 K HN 0.662 nan 8.250 nan 0.000 0.438 360 D N 0.154 120.576 120.400 0.038 0.000 2.308 360 D HA 0.094 4.731 4.640 -0.004 0.000 0.242 360 D C 0.522 176.833 176.300 0.019 0.000 1.059 360 D CA -0.424 53.601 54.000 0.040 0.000 0.830 360 D CB 1.376 42.202 40.800 0.043 0.000 1.161 360 D HN 0.048 nan 8.370 nan 0.000 0.494 361 M N 0.905 120.520 119.600 0.025 0.000 2.659 361 M HA 0.176 4.653 4.480 -0.004 0.000 0.243 361 M C 0.285 176.522 176.300 -0.106 0.000 1.111 361 M CA 0.063 55.338 55.300 -0.041 0.000 1.070 361 M CB -0.097 32.465 32.600 -0.063 0.000 1.525 361 M HN 0.023 nan 8.290 nan 0.000 0.517 362 D N 1.569 121.927 120.400 -0.070 0.000 2.382 362 D HA 0.356 4.993 4.640 -0.004 0.000 0.259 362 D C 1.197 177.340 176.300 -0.261 0.000 1.224 362 D CA 1.863 55.808 54.000 -0.091 0.000 0.894 362 D CB 0.545 41.357 40.800 0.020 0.000 1.127 362 D HN 0.561 nan 8.370 nan 0.000 0.487 363 G N 2.972 111.514 108.800 -0.430 0.000 2.278 363 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.210 363 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.210 363 G C 1.203 175.811 174.900 -0.487 0.000 1.000 363 G CA 0.170 44.736 45.100 -0.892 0.000 0.635 363 G HN 0.512 nan 8.290 nan 0.000 0.495 364 L N 0.493 121.534 121.223 -0.304 0.000 2.456 364 L HA 0.126 4.463 4.340 -0.004 0.000 0.224 364 L C 1.528 178.287 176.870 -0.186 0.000 1.148 364 L CA 0.879 55.594 54.840 -0.208 0.000 0.825 364 L CB -0.290 41.639 42.059 -0.216 0.000 0.937 364 L HN 0.396 nan 8.230 nan 0.000 0.450 365 N N 0.724 119.299 118.700 -0.207 0.000 2.740 365 N HA -0.246 4.492 4.740 -0.004 0.000 0.248 365 N C -0.212 175.173 175.510 -0.208 0.000 1.062 365 N CA 0.755 53.699 53.050 -0.177 0.000 0.704 365 N CB -0.787 37.619 38.487 -0.136 0.000 0.968 365 N HN 0.352 nan 8.380 nan 0.000 0.547 366 M N 0.718 120.171 119.600 -0.244 0.000 2.078 366 M HA 0.244 4.721 4.480 -0.004 0.000 0.320 366 M C -0.503 175.618 176.300 -0.298 0.000 0.969 366 M CA -0.479 54.639 55.300 -0.304 0.000 0.929 366 M CB 0.836 33.229 32.600 -0.345 0.000 1.504 366 M HN 0.071 nan 8.290 nan 0.000 0.419 367 T N 6.824 121.212 114.554 -0.277 0.000 2.784 367 T HA 0.327 4.674 4.350 -0.004 0.000 0.291 367 T C -0.218 174.279 174.700 -0.337 0.000 0.942 367 T CA 0.150 62.091 62.100 -0.264 0.000 1.161 367 T CB -0.030 68.709 68.868 -0.216 0.000 0.885 367 T HN 0.574 nan 8.240 nan 0.000 0.534 368 M N 3.991 123.369 119.600 -0.370 0.000 2.446 368 M HA 0.392 4.869 4.480 -0.004 0.000 0.294 368 M C -2.475 173.559 176.300 -0.442 0.000 1.158 368 M CA -2.830 52.182 55.300 -0.479 0.000 0.899 368 M CB 1.537 33.809 32.600 -0.547 0.000 1.687 368 M HN 0.214 nan 8.290 nan 0.000 0.455 369 P HA 0.042 nan 4.420 nan 0.000 0.269 369 P C -0.570 176.572 177.300 -0.264 0.000 1.205 369 P CA 0.089 62.852 63.100 -0.561 0.000 0.780 369 P CB 0.587 31.558 31.700 -1.215 0.000 0.858 370 K N 2.648 122.984 120.400 -0.106 0.000 2.185 370 K HA 0.275 4.592 4.320 -0.004 0.000 0.271 370 K C -2.147 174.495 176.600 0.070 0.000 1.013 370 K CA -1.764 54.514 56.287 -0.015 0.000 0.943 370 K CB -0.245 32.258 32.500 0.006 0.000 0.998 370 K HN 0.287 nan 8.250 nan 0.000 0.468 371 P HA -0.073 nan 4.420 nan 0.000 0.267 371 P C 0.369 177.739 177.300 0.116 0.000 1.195 371 P CA 0.983 64.145 63.100 0.104 0.000 0.773 371 P CB 0.480 32.225 31.700 0.076 0.000 0.837 372 G N 1.008 109.883 108.800 0.126 0.000 2.317 372 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.227 372 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.227 372 G C 0.218 175.193 174.900 0.124 0.000 1.042 372 G CA -0.172 44.990 45.100 0.103 0.000 0.623 372 G HN 0.580 nan 8.290 nan 0.000 0.509 373 F N 3.769 123.735 119.950 0.027 0.000 2.629 373 F HA 0.412 4.936 4.527 -0.005 0.000 0.377 373 F C 0.726 176.560 175.800 0.058 0.000 1.101 373 F CA 1.094 59.111 58.000 0.029 0.000 1.301 373 F CB 0.529 39.537 39.000 0.013 0.000 1.062 373 F HN 0.581 nan 8.300 nan 0.000 0.583 374 D N 3.809 124.015 120.400 -0.323 0.000 2.825 374 D HA 0.104 4.742 4.640 -0.004 0.000 0.327 374 D C 0.252 176.413 176.300 -0.231 0.000 1.277 374 D CA -0.686 53.249 54.000 -0.108 0.000 0.950 374 D CB 0.115 40.891 40.800 -0.041 0.000 1.438 374 D HN 0.388 nan 8.370 nan 0.000 0.526 375 L N 0.376 121.526 121.223 -0.122 0.000 2.081 375 L HA -0.131 4.207 4.340 -0.004 0.000 0.212 375 L C 1.875 178.664 176.870 -0.136 0.000 1.080 375 L CA 2.056 56.819 54.840 -0.129 0.000 0.754 375 L CB -1.042 40.906 42.059 -0.185 0.000 0.893 375 L HN 0.429 nan 8.230 nan 0.000 0.433 376 E N -0.160 119.957 120.200 -0.137 0.000 2.049 376 E HA -0.242 4.106 4.350 -0.004 0.000 0.198 376 E C 1.913 178.393 176.600 -0.199 0.000 1.007 376 E CA 1.671 57.995 56.400 -0.127 0.000 0.809 376 E CB -0.682 28.956 29.700 -0.102 0.000 0.749 376 E HN 0.603 nan 8.360 nan 0.000 0.450 377 D N 0.715 120.894 120.400 -0.369 0.000 2.144 377 D HA -0.107 4.531 4.640 -0.004 0.000 0.199 377 D C 2.182 178.302 176.300 -0.299 0.000 0.984 377 D CA 0.826 54.551 54.000 -0.459 0.000 0.834 377 D CB -0.088 40.083 40.800 -1.048 0.000 0.955 377 D HN 0.028 nan 8.370 nan 0.000 0.465 378 V N 1.329 121.085 119.914 -0.262 0.000 2.261 378 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 378 V C 2.633 178.651 176.094 -0.127 0.000 1.047 378 V CA 1.508 63.752 62.300 -0.094 0.000 1.015 378 V CB -0.569 31.228 31.823 -0.042 0.000 0.642 378 V HN 0.107 nan 8.190 nan 0.000 0.446 379 V N -0.154 119.691 119.914 -0.115 0.000 2.515 379 V HA -0.225 3.893 4.120 -0.004 0.000 0.250 379 V C 2.389 178.437 176.094 -0.076 0.000 1.058 379 V CA 2.088 64.334 62.300 -0.090 0.000 1.064 379 V CB -0.518 31.282 31.823 -0.040 0.000 0.675 379 V HN 0.582 nan 8.190 nan 0.000 0.461 380 K N 0.044 120.395 120.400 -0.083 0.000 2.097 380 K HA -0.042 4.276 4.320 -0.004 0.000 0.206 380 K C 1.984 178.548 176.600 -0.060 0.000 1.049 380 K CA 2.057 58.305 56.287 -0.065 0.000 0.933 380 K CB -0.255 32.200 32.500 -0.075 0.000 0.717 380 K HN 0.517 nan 8.250 nan 0.000 0.442 381 I N 0.294 120.819 120.570 -0.075 0.000 2.339 381 I HA -0.163 4.005 4.170 -0.004 0.000 0.245 381 I C 2.101 178.162 176.117 -0.093 0.000 1.096 381 I CA 0.754 62.013 61.300 -0.068 0.000 1.408 381 I CB -0.069 37.898 38.000 -0.055 0.000 1.092 381 I HN 0.131 nan 8.210 nan 0.000 0.423 382 M N 0.469 119.975 119.600 -0.157 0.000 2.447 382 M HA 0.223 4.701 4.480 -0.004 0.000 0.264 382 M C 1.027 177.263 176.300 -0.105 0.000 1.095 382 M CA 0.662 55.812 55.300 -0.249 0.000 1.125 382 M CB -1.020 31.235 32.600 -0.574 0.000 1.389 382 M HN 0.330 nan 8.290 nan 0.000 0.459 383 G N -0.350 108.416 108.800 -0.056 0.000 2.587 383 G HA2 -0.119 3.839 3.960 -0.004 0.000 0.686 383 G HA3 -0.119 3.839 3.960 -0.004 0.000 0.686 383 G C 0.166 175.084 174.900 0.029 0.000 1.236 383 G CA -0.289 44.818 45.100 0.011 0.000 0.820 383 G HN 0.152 nan 8.290 nan 0.000 0.645 384 S N -0.381 115.341 115.700 0.036 0.000 2.446 384 S HA 0.060 4.527 4.470 -0.004 0.000 0.225 384 S C 1.360 175.997 174.600 0.062 0.000 1.016 384 S CA 1.384 59.609 58.200 0.042 0.000 0.943 384 S CB 0.069 63.288 63.200 0.032 0.000 0.786 384 S HN 0.606 nan 8.310 nan 0.000 0.508 385 D N 0.119 120.559 120.400 0.067 0.000 2.349 385 D HA 0.111 4.748 4.640 -0.004 0.000 0.214 385 D C -0.120 176.216 176.300 0.060 0.000 1.063 385 D CA -0.111 53.923 54.000 0.056 0.000 0.847 385 D CB -0.078 40.744 40.800 0.038 0.000 0.933 385 D HN 0.421 nan 8.370 nan 0.000 0.513 386 Y N 2.558 122.833 120.300 -0.042 0.000 2.605 386 Y HA -0.009 4.539 4.550 -0.003 0.000 0.336 386 Y C 0.455 176.303 175.900 -0.086 0.000 1.111 386 Y CA 0.098 58.158 58.100 -0.067 0.000 1.422 386 Y CB 0.285 38.692 38.460 -0.088 0.000 1.193 386 Y HN -0.199 nan 8.280 nan 0.000 0.526 387 E N 5.465 125.433 120.200 -0.387 0.000 2.229 387 E HA 0.300 4.647 4.350 -0.004 0.000 0.283 387 E C -1.226 175.168 176.600 -0.344 0.000 1.030 387 E CA -0.557 55.687 56.400 -0.260 0.000 0.836 387 E CB 2.037 31.617 29.700 -0.199 0.000 1.068 387 E HN 0.460 nan 8.360 nan 0.000 0.401 388 V N 3.464 123.283 119.914 -0.158 0.000 2.628 388 V HA 0.155 4.273 4.120 -0.004 0.000 0.306 388 V C -0.969 175.058 176.094 -0.111 0.000 1.045 388 V CA -0.861 61.340 62.300 -0.166 0.000 0.905 388 V CB 2.079 33.701 31.823 -0.334 0.000 0.997 388 V HN 0.556 nan 8.190 nan 0.000 0.436 389 D N 3.733 124.072 120.400 -0.100 0.000 2.434 389 D HA 0.317 4.955 4.640 -0.004 0.000 0.252 389 D C -0.084 176.240 176.300 0.040 0.000 1.185 389 D CA 0.811 54.786 54.000 -0.040 0.000 0.886 389 D CB 0.886 41.633 40.800 -0.088 0.000 1.148 389 D HN 0.668 nan 8.370 nan 0.000 0.483 390 T N 2.782 117.405 114.554 0.114 0.000 2.829 390 T HA 0.473 4.820 4.350 -0.004 0.000 0.280 390 T C 0.541 175.371 174.700 0.216 0.000 0.999 390 T CA -0.626 61.604 62.100 0.216 0.000 0.983 390 T CB 0.921 69.957 68.868 0.279 0.000 0.968 390 T HN 0.150 nan 8.240 nan 0.000 0.446 391 I N 2.880 123.556 120.570 0.176 0.000 2.352 391 I HA 0.146 4.314 4.170 -0.004 0.000 0.290 391 I C 0.389 176.590 176.117 0.141 0.000 1.036 391 I CA -0.443 60.916 61.300 0.098 0.000 1.336 391 I CB 0.650 38.653 38.000 0.005 0.000 1.407 391 I HN 0.534 nan 8.210 nan 0.000 0.497 392 D N 7.083 127.581 120.400 0.164 0.000 2.435 392 D HA 0.076 4.714 4.640 -0.004 0.000 0.230 392 D C 1.063 177.339 176.300 -0.040 0.000 1.215 392 D CA -0.115 53.919 54.000 0.057 0.000 0.947 392 D CB 1.104 42.158 40.800 0.424 0.000 1.048 392 D HN 0.285 nan 8.370 nan 0.000 0.512 393 V N 4.499 124.295 119.914 -0.196 0.000 2.252 393 V HA -0.322 3.796 4.120 -0.004 0.000 0.249 393 V C 1.662 177.769 176.094 0.022 0.000 1.056 393 V CA 1.556 63.770 62.300 -0.144 0.000 1.022 393 V CB -0.874 30.779 31.823 -0.282 0.000 0.641 393 V HN 0.582 nan 8.190 nan 0.000 0.445 394 Y N -0.094 120.239 120.300 0.056 0.000 2.509 394 Y HA -0.038 4.509 4.550 -0.004 0.000 0.293 394 Y C 2.209 178.279 175.900 0.284 0.000 1.133 394 Y CA 1.162 59.348 58.100 0.144 0.000 1.283 394 Y CB -0.738 37.748 38.460 0.044 0.000 1.001 394 Y HN 0.369 nan 8.280 nan 0.000 0.555 395 N N -0.167 118.757 118.700 0.372 0.000 2.236 395 N HA -0.026 4.712 4.740 -0.004 0.000 0.196 395 N C -0.163 175.324 175.510 -0.038 0.000 1.114 395 N CA 0.167 53.399 53.050 0.304 0.000 0.859 395 N CB 0.054 38.791 38.487 0.415 0.000 0.982 395 N HN -0.078 nan 8.380 nan 0.000 0.493 396 Q N -0.038 119.685 119.800 -0.128 0.000 2.388 396 Q HA -0.178 4.160 4.340 -0.004 0.000 0.346 396 Q C -0.961 174.885 176.000 -0.257 0.000 1.319 396 Q CA 0.815 56.441 55.803 -0.296 0.000 1.023 396 Q CB -2.023 26.303 28.738 -0.687 0.000 1.247 396 Q HN 0.340 nan 8.270 nan 0.000 0.411 397 S N -1.026 114.574 115.700 -0.166 0.000 2.607 397 S HA 0.638 5.105 4.470 -0.004 0.000 0.273 397 S C -0.348 174.055 174.600 -0.328 0.000 1.148 397 S CA -0.741 57.298 58.200 -0.267 0.000 0.833 397 S CB 2.296 65.283 63.200 -0.355 0.000 1.130 397 S HN 0.147 nan 8.310 nan 0.000 0.470 398 T N 2.257 116.567 114.554 -0.406 0.000 2.792 398 T HA 0.690 5.038 4.350 -0.004 0.000 0.280 398 T C -1.458 173.052 174.700 -0.317 0.000 0.990 398 T CA -0.250 61.694 62.100 -0.259 0.000 0.960 398 T CB 0.328 69.112 68.868 -0.141 0.000 0.939 398 T HN 0.452 nan 8.240 nan 0.000 0.439 399 Y N 0.028 120.457 120.300 0.215 0.000 2.634 399 Y HA 0.588 5.135 4.550 -0.004 0.000 0.340 399 Y C 0.717 176.690 175.900 0.121 0.000 1.058 399 Y CA -1.208 57.025 58.100 0.222 0.000 1.081 399 Y CB 1.485 40.097 38.460 0.253 0.000 1.295 399 Y HN 0.484 nan 8.280 nan 0.000 0.487 400 S N 2.047 117.901 115.700 0.257 0.000 2.592 400 S HA 0.629 5.097 4.470 -0.004 0.000 0.271 400 S C -0.698 174.014 174.600 0.187 0.000 1.326 400 S CA -0.437 57.837 58.200 0.124 0.000 1.024 400 S CB 0.333 63.557 63.200 0.040 0.000 0.921 400 S HN 0.604 nan 8.310 nan 0.000 0.527 401 M N 2.265 121.923 119.600 0.096 0.000 2.346 401 M HA 0.270 4.748 4.480 -0.004 0.000 0.287 401 M C -1.665 174.663 176.300 0.048 0.000 1.100 401 M CA -0.485 54.873 55.300 0.096 0.000 0.950 401 M CB 1.143 33.678 32.600 -0.109 0.000 1.815 401 M HN 0.468 nan 8.290 nan 0.000 0.497 402 K N 2.219 122.668 120.400 0.082 0.000 2.485 402 K HA 0.011 4.328 4.320 -0.004 0.000 0.277 402 K C 0.793 177.436 176.600 0.071 0.000 0.990 402 K CA -0.261 56.064 56.287 0.063 0.000 0.994 402 K CB 0.712 33.259 32.500 0.079 0.000 0.906 402 K HN 0.555 nan 8.250 nan 0.000 0.488 403 L N 3.016 124.279 121.223 0.067 0.000 2.131 403 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 403 L C 1.699 178.632 176.870 0.105 0.000 1.092 403 L CA 1.892 56.763 54.840 0.052 0.000 0.759 403 L CB -0.624 41.447 42.059 0.019 0.000 0.903 403 L HN 0.751 nan 8.230 nan 0.000 0.435 404 D N -1.516 118.935 120.400 0.086 0.000 2.097 404 D HA -0.173 4.465 4.640 -0.004 0.000 0.197 404 D C 1.906 178.261 176.300 0.092 0.000 0.984 404 D CA 1.751 55.800 54.000 0.081 0.000 0.826 404 D CB -0.001 40.835 40.800 0.060 0.000 0.973 404 D HN 0.318 nan 8.370 nan 0.000 0.460 405 T N -0.094 114.514 114.554 0.090 0.000 2.665 405 T HA -0.185 4.163 4.350 -0.004 0.000 0.268 405 T C 1.718 176.432 174.700 0.024 0.000 1.035 405 T CA 1.335 63.475 62.100 0.067 0.000 1.151 405 T CB -0.706 68.222 68.868 0.100 0.000 0.862 405 T HN 0.243 nan 8.240 nan 0.000 0.438 406 F N 2.022 121.926 119.950 -0.076 0.000 2.069 406 F HA -0.129 4.395 4.527 -0.004 0.000 0.298 406 F C 2.659 178.488 175.800 0.048 0.000 1.113 406 F CA 1.534 59.502 58.000 -0.054 0.000 1.214 406 F CB -0.189 38.830 39.000 0.032 0.000 0.978 406 F HN -0.101 nan 8.300 nan 0.000 0.474 407 R N 0.849 121.509 120.500 0.268 0.000 2.096 407 R HA -0.241 4.096 4.340 -0.004 0.000 0.240 407 R C 2.441 178.791 176.300 0.084 0.000 1.139 407 R CA 2.025 58.236 56.100 0.185 0.000 0.952 407 R CB -0.508 29.877 30.300 0.141 0.000 0.854 407 R HN 0.326 nan 8.270 nan 0.000 0.436 408 K N 0.430 120.854 120.400 0.041 0.000 2.020 408 K HA -0.176 4.142 4.320 -0.004 0.000 0.212 408 K C 2.226 178.807 176.600 -0.033 0.000 1.050 408 K CA 1.812 58.105 56.287 0.010 0.000 0.929 408 K CB -0.195 32.311 32.500 0.010 0.000 0.714 408 K HN 0.202 nan 8.250 nan 0.000 0.443 409 L N -0.205 120.953 121.223 -0.108 0.000 2.093 409 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 409 L C 2.387 179.157 176.870 -0.167 0.000 1.085 409 L CA 0.879 55.624 54.840 -0.157 0.000 0.755 409 L CB -0.378 41.517 42.059 -0.273 0.000 0.904 409 L HN 0.207 nan 8.230 nan 0.000 0.435 410 F N 0.508 120.228 119.950 -0.383 0.000 2.134 410 F HA -0.179 4.346 4.527 -0.004 0.000 0.299 410 F C 2.663 178.381 175.800 -0.137 0.000 1.097 410 F CA 1.353 59.163 58.000 -0.318 0.000 1.264 410 F CB -0.050 38.755 39.000 -0.325 0.000 1.001 410 F HN -0.110 nan 8.300 nan 0.000 0.479 411 R N 0.363 120.895 120.500 0.054 0.000 2.115 411 R HA -0.073 4.265 4.340 -0.004 0.000 0.226 411 R C 0.165 176.427 176.300 -0.063 0.000 1.100 411 R CA 0.605 56.714 56.100 0.014 0.000 0.980 411 R CB -1.305 29.035 30.300 0.066 0.000 0.875 411 R HN 0.219 nan 8.270 nan 0.000 0.445 412 D N 0.884 121.242 120.400 -0.070 0.000 2.346 412 D HA -0.014 4.623 4.640 -0.004 0.000 0.267 412 D C 0.204 176.439 176.300 -0.108 0.000 1.320 412 D CA 0.466 54.424 54.000 -0.070 0.000 0.951 412 D CB 0.894 41.664 40.800 -0.051 0.000 1.079 412 D HN -0.007 nan 8.370 nan 0.000 0.509 413 T N 3.186 117.680 114.554 -0.100 0.000 3.031 413 T HA -0.049 4.298 4.350 -0.004 0.000 0.254 413 T C 1.681 176.333 174.700 -0.080 0.000 1.060 413 T CA 0.373 62.401 62.100 -0.119 0.000 1.135 413 T CB 0.362 69.166 68.868 -0.105 0.000 0.896 413 T HN 0.358 nan 8.240 nan 0.000 0.472 414 K N 0.880 121.248 120.400 -0.053 0.000 2.262 414 K HA 0.069 4.387 4.320 -0.004 0.000 0.200 414 K C -0.118 176.466 176.600 -0.026 0.000 1.049 414 K CA 0.613 56.880 56.287 -0.034 0.000 0.979 414 K CB 0.296 32.782 32.500 -0.024 0.000 0.773 414 K HN 0.078 nan 8.250 nan 0.000 0.474 415 N N 1.642 120.326 118.700 -0.027 0.000 2.706 415 N HA 0.160 4.898 4.740 -0.004 0.000 0.240 415 N C -1.373 174.130 175.510 -0.012 0.000 1.039 415 N CA -0.194 52.848 53.050 -0.013 0.000 0.888 415 N CB 1.406 39.890 38.487 -0.005 0.000 1.128 415 N HN 0.066 nan 8.380 nan 0.000 0.512 416 R N 2.109 122.605 120.500 -0.007 0.000 2.494 416 R HA 0.267 4.604 4.340 -0.004 0.000 0.284 416 R C -1.567 174.748 176.300 0.025 0.000 1.525 416 R CA -1.210 54.892 56.100 0.003 0.000 1.460 416 R CB 1.308 31.592 30.300 -0.027 0.000 1.134 416 R HN 0.250 nan 8.270 nan 0.000 0.592 417 P HA -0.125 nan 4.420 nan 0.000 0.215 417 P C 0.014 177.315 177.300 0.002 0.000 1.157 417 P CA 1.034 64.126 63.100 -0.014 0.000 0.868 417 P CB 0.366 32.047 31.700 -0.030 0.000 0.788 418 L N -1.221 119.998 121.223 -0.007 0.000 2.322 418 L HA 0.384 4.722 4.340 -0.004 0.000 0.269 418 L C 0.128 176.784 176.870 -0.356 0.000 1.012 418 L CA -1.004 53.739 54.840 -0.162 0.000 0.815 418 L CB 0.685 42.587 42.059 -0.262 0.000 1.295 418 L HN -0.114 nan 8.230 nan 0.000 0.438 419 L N 1.715 122.493 121.223 -0.742 0.000 2.309 419 L HA 0.448 4.786 4.340 -0.004 0.000 0.282 419 L C -1.364 175.119 176.870 -0.645 0.000 1.036 419 L CA -0.681 53.809 54.840 -0.584 0.000 0.806 419 L CB 1.319 42.988 42.059 -0.649 0.000 1.220 419 L HN 0.413 nan 8.230 nan 0.000 0.429 420 Y N 1.513 121.760 120.300 -0.089 0.000 2.346 420 Y HA 0.374 4.921 4.550 -0.004 0.000 0.332 420 Y C -0.151 175.862 175.900 0.188 0.000 0.985 420 Y CA -0.623 57.503 58.100 0.044 0.000 1.112 420 Y CB 1.669 40.148 38.460 0.030 0.000 1.170 420 Y HN 0.526 nan 8.280 nan 0.000 0.447 421 N N 3.030 121.884 118.700 0.256 0.000 2.319 421 N HA 0.540 5.278 4.740 -0.004 0.000 0.305 421 N C -1.502 174.044 175.510 0.059 0.000 1.103 421 N CA -0.954 52.157 53.050 0.102 0.000 0.815 421 N CB 1.956 40.436 38.487 -0.010 0.000 1.288 421 N HN 0.360 nan 8.380 nan 0.000 0.493 422 F N -0.008 119.916 119.950 -0.043 0.000 2.404 422 F HA 0.398 4.922 4.527 -0.005 0.000 0.339 422 F C 1.355 177.068 175.800 -0.145 0.000 1.105 422 F CA -1.044 56.870 58.000 -0.145 0.000 1.087 422 F CB 0.489 39.301 39.000 -0.314 0.000 1.143 422 F HN 0.358 nan 8.300 nan 0.000 0.491 423 L N 0.844 122.115 121.223 0.078 0.000 1.957 423 L HA -0.265 4.073 4.340 -0.004 0.000 0.228 423 L C 2.017 178.809 176.870 -0.129 0.000 1.086 423 L CA 2.513 57.311 54.840 -0.070 0.000 0.796 423 L CB -0.320 41.669 42.059 -0.118 0.000 0.900 423 L HN 0.953 nan 8.230 nan 0.000 0.439 424 S N -2.578 113.054 115.700 -0.114 0.000 3.627 424 S HA 0.126 4.593 4.470 -0.004 0.000 0.190 424 S C 0.079 174.671 174.600 -0.013 0.000 0.880 424 S CA 0.253 58.343 58.200 -0.183 0.000 0.894 424 S CB 0.138 63.175 63.200 -0.273 0.000 1.095 424 S HN 0.266 nan 8.310 nan 0.000 0.655 425 L N 2.475 123.666 121.223 -0.052 0.000 3.386 425 L HA -0.053 4.285 4.340 -0.004 0.000 0.686 425 L C -0.734 176.190 176.870 0.091 0.000 1.220 425 L CA 0.444 55.267 54.840 -0.029 0.000 1.165 425 L CB -1.374 40.559 42.059 -0.209 0.000 1.730 425 L HN 0.532 nan 8.230 nan 0.000 0.889 426 E N 2.942 123.165 120.200 0.038 0.000 2.194 426 E HA 0.327 4.674 4.350 -0.004 0.000 0.284 426 E C 0.334 176.933 176.600 -0.002 0.000 1.035 426 E CA -0.232 56.151 56.400 -0.028 0.000 0.836 426 E CB 0.338 30.000 29.700 -0.064 0.000 1.070 426 E HN 0.435 nan 8.360 nan 0.000 0.401 427 F N 1.757 121.730 119.950 0.040 0.000 2.791 427 F HA 0.249 4.774 4.527 -0.004 0.000 0.308 427 F C 1.181 176.990 175.800 0.015 0.000 1.138 427 F CA -0.530 57.475 58.000 0.008 0.000 1.294 427 F CB -0.296 38.707 39.000 0.006 0.000 0.975 427 F HN 0.212 nan 8.300 nan 0.000 0.512 428 S N -0.722 114.931 115.700 -0.077 0.000 2.555 428 S HA -0.138 4.329 4.470 -0.004 0.000 0.230 428 S C 1.053 175.675 174.600 0.036 0.000 0.978 428 S CA 0.817 58.999 58.200 -0.030 0.000 0.934 428 S CB -0.580 62.566 63.200 -0.090 0.000 0.766 428 S HN 0.629 nan 8.310 nan 0.000 0.533 429 D N 0.261 120.694 120.400 0.055 0.000 2.469 429 D HA 0.089 4.726 4.640 -0.004 0.000 0.213 429 D C -0.074 176.260 176.300 0.057 0.000 1.135 429 D CA -0.442 53.584 54.000 0.043 0.000 0.834 429 D CB -0.926 39.892 40.800 0.030 0.000 1.009 429 D HN 0.458 nan 8.370 nan 0.000 0.507 430 N N 0.748 119.502 118.700 0.089 0.000 2.500 430 N HA 0.086 4.823 4.740 -0.004 0.000 0.236 430 N C 0.639 176.178 175.510 0.048 0.000 1.022 430 N CA -0.358 52.730 53.050 0.063 0.000 0.935 430 N CB 0.556 39.075 38.487 0.053 0.000 1.147 430 N HN -0.232 nan 8.380 nan 0.000 0.512 431 N N 2.091 120.804 118.700 0.022 0.000 2.247 431 N HA -0.233 4.504 4.740 -0.004 0.000 0.189 431 N C 1.072 176.582 175.510 0.001 0.000 1.009 431 N CA 1.015 54.070 53.050 0.008 0.000 0.872 431 N CB 0.053 38.538 38.487 -0.003 0.000 0.980 431 N HN 0.758 nan 8.380 nan 0.000 0.436 432 E N -0.427 119.769 120.200 -0.006 0.000 2.030 432 E HA 0.002 4.350 4.350 -0.004 0.000 0.189 432 E C 1.775 178.349 176.600 -0.044 0.000 0.974 432 E CA 0.384 56.770 56.400 -0.024 0.000 0.807 432 E CB 0.052 29.737 29.700 -0.026 0.000 0.771 432 E HN 0.005 nan 8.360 nan 0.000 0.451 433 M N 1.853 121.418 119.600 -0.059 0.000 2.106 433 M HA -0.204 4.274 4.480 -0.004 0.000 0.259 433 M C 2.246 178.526 176.300 -0.032 0.000 1.068 433 M CA 1.784 56.984 55.300 -0.166 0.000 1.100 433 M CB -0.915 31.531 32.600 -0.256 0.000 1.351 433 M HN 0.158 nan 8.290 nan 0.000 0.404 434 K N -0.709 119.782 120.400 0.152 0.000 2.442 434 K HA -0.151 4.166 4.320 -0.004 0.000 0.198 434 K C 0.938 177.593 176.600 0.093 0.000 1.044 434 K CA 1.157 57.581 56.287 0.229 0.000 0.948 434 K CB -0.077 32.509 32.500 0.143 0.000 0.762 434 K HN 0.268 nan 8.250 nan 0.000 0.472 435 E N 0.513 120.716 120.200 0.006 0.000 2.460 435 E HA 0.153 4.500 4.350 -0.004 0.000 0.200 435 E C 1.803 178.339 176.600 -0.107 0.000 1.011 435 E CA 0.065 56.438 56.400 -0.044 0.000 0.912 435 E CB 0.248 29.921 29.700 -0.045 0.000 0.953 435 E HN 0.384 nan 8.360 nan 0.000 0.494 436 I N 0.611 121.084 120.570 -0.161 0.000 2.400 436 I HA -0.023 4.145 4.170 -0.004 0.000 0.248 436 I C 0.818 176.687 176.117 -0.414 0.000 1.109 436 I CA 0.480 61.601 61.300 -0.297 0.000 1.425 436 I CB 0.276 38.051 38.000 -0.375 0.000 1.094 436 I HN -0.135 nan 8.210 nan 0.000 0.425 437 A N 1.760 124.360 122.820 -0.367 0.000 2.357 437 A HA 0.585 4.902 4.320 -0.004 0.000 0.295 437 A C -0.671 176.895 177.584 -0.030 0.000 1.121 437 A CA -0.623 51.199 52.037 -0.358 0.000 0.742 437 A CB 0.918 19.453 19.000 -0.775 0.000 1.181 437 A HN -0.040 nan 8.150 nan 0.000 0.454 438 K N 1.997 122.316 120.400 -0.134 0.000 2.400 438 K HA 0.638 4.956 4.320 -0.004 0.000 0.246 438 K C -3.097 173.309 176.600 -0.323 0.000 0.995 438 K CA -2.043 54.161 56.287 -0.138 0.000 0.840 438 K CB 1.748 34.151 32.500 -0.162 0.000 1.293 438 K HN 0.331 nan 8.250 nan 0.000 0.445 439 P HA 0.223 nan 4.420 nan 0.000 0.274 439 P C -2.532 174.315 177.300 -0.756 0.000 1.237 439 P CA -1.404 61.063 63.100 -1.055 0.000 0.793 439 P CB -0.322 30.870 31.700 -0.847 0.000 0.977 440 P HA 0.034 nan 4.420 nan 0.000 0.267 440 P C 0.898 177.908 177.300 -0.483 0.000 1.200 440 P CA -0.002 62.775 63.100 -0.538 0.000 0.772 440 P CB 0.455 31.862 31.700 -0.488 0.000 0.855 441 R N 3.358 123.695 120.500 -0.272 0.000 2.103 441 R HA -0.198 4.139 4.340 -0.004 0.000 0.242 441 R C 1.958 178.145 176.300 -0.189 0.000 1.142 441 R CA 2.102 58.087 56.100 -0.192 0.000 0.960 441 R CB -1.811 28.430 30.300 -0.098 0.000 0.858 441 R HN 0.615 nan 8.270 nan 0.000 0.439 442 F N -0.987 118.835 119.950 -0.213 0.000 2.216 442 F HA -0.041 4.482 4.527 -0.006 0.000 0.300 442 F C 1.600 177.260 175.800 -0.233 0.000 1.085 442 F CA 1.006 58.898 58.000 -0.181 0.000 1.326 442 F CB -0.743 38.151 39.000 -0.176 0.000 1.027 442 F HN -0.130 nan 8.300 nan 0.000 0.497 443 V N 1.085 120.165 119.914 -1.391 0.000 2.453 443 V HA -0.232 3.886 4.120 -0.004 0.000 0.247 443 V C 2.404 178.085 176.094 -0.687 0.000 1.048 443 V CA 2.095 63.596 62.300 -1.330 0.000 1.049 443 V CB -0.796 30.055 31.823 -1.621 0.000 0.672 443 V HN 0.447 nan 8.190 nan 0.000 0.457 444 Q N -0.206 119.307 119.800 -0.477 0.000 2.167 444 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 444 Q C 2.034 177.965 176.000 -0.114 0.000 0.970 444 Q CA 1.446 57.104 55.803 -0.241 0.000 0.855 444 Q CB -0.148 28.477 28.738 -0.189 0.000 0.911 444 Q HN 0.672 nan 8.270 nan 0.000 0.438 445 E N 0.494 120.632 120.200 -0.104 0.000 2.427 445 E HA -0.071 4.277 4.350 -0.004 0.000 0.196 445 E C 1.685 178.324 176.600 0.064 0.000 1.028 445 E CA 0.691 57.092 56.400 0.001 0.000 0.864 445 E CB 0.164 29.881 29.700 0.027 0.000 0.813 445 E HN 0.542 nan 8.360 nan 0.000 0.514 446 I N -3.619 116.982 120.570 0.052 0.000 4.403 446 I HA 0.215 4.383 4.170 -0.004 0.000 0.331 446 I C 0.856 177.115 176.117 0.236 0.000 1.327 446 I CA -0.413 60.992 61.300 0.175 0.000 1.175 446 I CB 0.719 38.864 38.000 0.242 0.000 1.165 446 I HN -0.209 nan 8.210 nan 0.000 0.413 447 S N 1.810 117.599 115.700 0.149 0.000 2.509 447 S HA 0.184 4.651 4.470 -0.004 0.000 0.287 447 S C 1.098 175.850 174.600 0.254 0.000 1.248 447 S CA -0.181 58.168 58.200 0.248 0.000 1.089 447 S CB 0.429 63.714 63.200 0.141 0.000 0.900 447 S HN 0.393 nan 8.310 nan 0.000 0.496 448 M N 4.824 124.571 119.600 0.247 0.000 2.159 448 M HA -0.091 4.387 4.480 -0.004 0.000 0.263 448 M C 2.000 178.490 176.300 0.317 0.000 1.063 448 M CA 1.325 56.748 55.300 0.204 0.000 1.110 448 M CB -0.423 32.101 32.600 -0.127 0.000 1.374 448 M HN 0.616 nan 8.290 nan 0.000 0.411 449 V N 0.700 120.813 119.914 0.330 0.000 2.343 449 V HA -0.263 3.854 4.120 -0.004 0.000 0.247 449 V C 1.982 178.320 176.094 0.407 0.000 1.051 449 V CA 2.119 64.678 62.300 0.431 0.000 1.036 449 V CB -0.946 31.062 31.823 0.307 0.000 0.654 449 V HN 0.521 nan 8.190 nan 0.000 0.451 450 N N 0.063 118.925 118.700 0.271 0.000 2.453 450 N HA -0.177 4.561 4.740 -0.004 0.000 0.183 450 N C 1.755 177.371 175.510 0.176 0.000 1.041 450 N CA 0.849 54.020 53.050 0.201 0.000 0.900 450 N CB -0.165 38.393 38.487 0.119 0.000 0.961 450 N HN 0.318 nan 8.380 nan 0.000 0.443 451 R N -0.265 120.354 120.500 0.198 0.000 2.161 451 R HA 0.237 4.574 4.340 -0.004 0.000 0.213 451 R C 1.399 177.715 176.300 0.028 0.000 1.055 451 R CA 1.035 57.216 56.100 0.135 0.000 0.996 451 R CB -0.077 30.359 30.300 0.226 0.000 0.901 451 R HN 0.295 nan 8.270 nan 0.000 0.456 452 L N -1.869 119.367 121.223 0.023 0.000 2.537 452 L HA 0.286 4.623 4.340 -0.004 0.000 0.224 452 L C 0.329 176.842 176.870 -0.595 0.000 1.065 452 L CA -0.119 54.540 54.840 -0.301 0.000 0.860 452 L CB 0.250 42.056 42.059 -0.421 0.000 1.086 452 L HN 0.137 nan 8.230 nan 0.000 0.482 453 W N 1.709 122.857 121.300 -0.253 0.000 1.986 453 W HA 0.335 4.992 4.660 -0.005 0.000 0.287 453 W C -2.494 173.916 176.519 -0.181 0.000 0.866 453 W CA -1.892 55.082 57.345 -0.618 0.000 2.056 453 W CB 0.166 29.367 29.460 -0.432 0.000 2.290 453 W HN -0.151 nan 8.180 nan 0.000 0.396 454 P HA -0.046 nan 4.420 nan 0.000 0.268 454 P C 1.031 178.544 177.300 0.355 0.000 1.204 454 P CA 0.534 63.786 63.100 0.252 0.000 0.768 454 P CB 1.301 33.130 31.700 0.215 0.000 0.842 455 D N 2.714 123.242 120.400 0.213 0.000 2.103 455 D HA -0.183 4.455 4.640 -0.004 0.000 0.190 455 D C 1.640 178.010 176.300 0.117 0.000 0.997 455 D CA 1.727 55.820 54.000 0.154 0.000 0.833 455 D CB -0.378 40.464 40.800 0.070 0.000 0.961 455 D HN 0.083 nan 8.370 nan 0.000 0.447 456 V N 0.193 120.171 119.914 0.106 0.000 0.913 456 V HA -0.472 3.646 4.120 -0.004 0.000 0.103 456 V C 1.245 177.376 176.094 0.062 0.000 1.639 456 V CA 2.515 64.876 62.300 0.103 0.000 3.125 456 V CB -1.630 30.300 31.823 0.179 0.000 0.751 456 V HN 0.430 nan 8.190 nan 0.000 0.618 457 S N 0.832 116.543 115.700 0.018 0.000 3.256 457 S HA -0.065 4.403 4.470 -0.004 0.000 0.262 457 S C 0.622 175.194 174.600 -0.047 0.000 0.668 457 S CA 0.934 59.032 58.200 -0.170 0.000 1.336 457 S CB -1.219 61.823 63.200 -0.263 0.000 0.792 457 S HN 1.381 nan 8.310 nan 0.000 0.383 458 G N 0.350 109.180 108.800 0.050 0.000 3.418 458 G HA2 0.644 4.602 3.960 -0.004 0.000 0.179 458 G HA3 0.644 4.602 3.960 -0.004 0.000 0.179 458 G C 0.676 175.622 174.900 0.077 0.000 1.212 458 G CA 0.075 45.202 45.100 0.044 0.000 0.935 458 G HN 0.511 nan 8.290 nan 0.000 0.716 459 A N -0.563 122.291 122.820 0.055 0.000 1.975 459 A HA 0.221 4.538 4.320 -0.004 0.000 0.215 459 A C 1.899 179.514 177.584 0.052 0.000 1.170 459 A CA 1.630 53.695 52.037 0.047 0.000 0.656 459 A CB -0.272 18.744 19.000 0.026 0.000 0.821 459 A HN 0.361 nan 8.150 nan 0.000 0.449 460 E N -1.094 119.145 120.200 0.065 0.000 2.268 460 E HA -0.152 4.196 4.350 -0.004 0.000 0.195 460 E C 1.550 178.202 176.600 0.087 0.000 0.995 460 E CA 0.799 57.237 56.400 0.063 0.000 0.836 460 E CB -0.321 29.418 29.700 0.066 0.000 0.763 460 E HN 0.782 nan 8.360 nan 0.000 0.491 461 Y N 1.410 121.700 120.300 -0.017 0.000 2.145 461 Y HA -0.163 4.385 4.550 -0.004 0.000 0.286 461 Y C 2.112 177.980 175.900 -0.053 0.000 1.145 461 Y CA 1.239 59.307 58.100 -0.052 0.000 1.148 461 Y CB -0.386 38.010 38.460 -0.107 0.000 0.981 461 Y HN -0.076 nan 8.280 nan 0.000 0.507 462 I N 0.107 120.608 120.570 -0.115 0.000 2.248 462 I HA -0.371 3.796 4.170 -0.004 0.000 0.248 462 I C 2.310 178.323 176.117 -0.174 0.000 1.107 462 I CA 1.812 63.004 61.300 -0.179 0.000 1.373 462 I CB -0.366 37.604 38.000 -0.050 0.000 1.055 462 I HN 0.249 nan 8.210 nan 0.000 0.418 463 K N 0.531 120.869 120.400 -0.103 0.000 2.128 463 K HA 0.010 4.328 4.320 -0.004 0.000 0.202 463 K C 2.072 178.627 176.600 -0.075 0.000 1.050 463 K CA 0.789 57.033 56.287 -0.072 0.000 0.966 463 K CB -0.037 32.444 32.500 -0.031 0.000 0.759 463 K HN 0.345 nan 8.250 nan 0.000 0.454 464 L N 0.781 121.966 121.223 -0.062 0.000 2.465 464 L HA 0.067 4.404 4.340 -0.004 0.000 0.224 464 L C 1.717 178.559 176.870 -0.046 0.000 1.145 464 L CA 1.043 55.870 54.840 -0.022 0.000 0.834 464 L CB -0.452 41.638 42.059 0.051 0.000 0.944 464 L HN 0.121 nan 8.230 nan 0.000 0.451 465 L N -1.865 119.260 121.223 -0.164 0.000 2.585 465 L HA 0.159 4.497 4.340 -0.004 0.000 0.226 465 L C 2.012 178.804 176.870 -0.130 0.000 1.113 465 L CA 0.335 55.077 54.840 -0.163 0.000 0.876 465 L CB -0.302 41.523 42.059 -0.389 0.000 1.072 465 L HN 0.264 nan 8.230 nan 0.000 0.468 466 Q N 1.346 121.074 119.800 -0.121 0.000 2.491 466 Q HA 0.054 4.391 4.340 -0.004 0.000 0.214 466 Q C 0.496 176.464 176.000 -0.052 0.000 0.970 466 Q CA 0.436 56.190 55.803 -0.081 0.000 0.960 466 Q CB 0.127 28.821 28.738 -0.072 0.000 0.996 466 Q HN 0.620 nan 8.270 nan 0.000 0.524 467 R N -1.081 119.391 120.500 -0.047 0.000 2.518 467 R HA 0.132 4.470 4.340 -0.004 0.000 0.419 467 R C -0.594 175.687 176.300 -0.032 0.000 0.902 467 R CA -0.108 55.971 56.100 -0.034 0.000 1.146 467 R CB 0.619 30.901 30.300 -0.030 0.000 1.652 467 R HN 0.170 nan 8.270 nan 0.000 0.555 468 E N 0.885 121.067 120.200 -0.031 0.000 3.065 468 E HA -0.231 4.116 4.350 -0.004 0.000 0.277 468 E C 0.195 176.774 176.600 -0.035 0.000 1.008 468 E CA 1.178 57.564 56.400 -0.023 0.000 0.864 468 E CB -0.563 29.122 29.700 -0.026 0.000 1.439 468 E HN 0.248 nan 8.360 nan 0.000 0.445 469 E N 0.406 120.593 120.200 -0.023 0.000 2.322 469 E HA 0.034 4.382 4.350 -0.004 0.000 0.195 469 E C -1.112 175.511 176.600 0.038 0.000 1.198 469 E CA 0.335 56.718 56.400 -0.028 0.000 1.132 469 E CB -0.164 29.529 29.700 -0.013 0.000 1.213 469 E HN 0.364 nan 8.360 nan 0.000 0.450 470 Y N -0.510 119.728 120.300 -0.103 0.000 2.323 470 Y HA 0.281 4.829 4.550 -0.005 0.000 0.322 470 Y C -0.871 174.958 175.900 -0.118 0.000 1.133 470 Y CA -0.950 57.105 58.100 -0.075 0.000 1.093 470 Y CB 0.813 39.335 38.460 0.103 0.000 1.203 470 Y HN -0.063 nan 8.280 nan 0.000 0.427 471 L N 6.509 127.457 121.223 -0.457 0.000 2.476 471 L HA 0.387 4.724 4.340 -0.004 0.000 0.255 471 L C -2.010 174.992 176.870 0.220 0.000 1.218 471 L CA -2.000 52.678 54.840 -0.269 0.000 0.819 471 L CB 0.108 41.735 42.059 -0.721 0.000 1.119 471 L HN 0.482 nan 8.230 nan 0.000 0.485 472 P HA -0.074 nan 4.420 nan 0.000 0.262 472 P C 0.071 177.690 177.300 0.532 0.000 1.182 472 P CA 0.292 63.610 63.100 0.364 0.000 0.761 472 P CB 0.571 32.423 31.700 0.255 0.000 0.795 473 E N 3.395 123.867 120.200 0.453 0.000 2.153 473 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 473 E C 1.169 177.874 176.600 0.174 0.000 0.988 473 E CA 1.670 58.298 56.400 0.381 0.000 0.811 473 E CB -0.401 29.473 29.700 0.289 0.000 0.746 473 E HN 0.471 nan 8.360 nan 0.000 0.466 474 D N -0.278 120.216 120.400 0.158 0.000 2.348 474 D HA -0.169 4.469 4.640 -0.004 0.000 0.216 474 D C 1.286 177.625 176.300 0.065 0.000 0.970 474 D CA 0.590 54.638 54.000 0.081 0.000 0.889 474 D CB -0.237 40.610 40.800 0.078 0.000 0.912 474 D HN 0.375 nan 8.370 nan 0.000 0.524 475 Q N -0.129 119.758 119.800 0.145 0.000 2.408 475 Q HA 0.070 4.407 4.340 -0.004 0.000 0.205 475 Q C 0.824 176.762 176.000 -0.104 0.000 0.919 475 Q CA -0.260 55.640 55.803 0.162 0.000 0.932 475 Q CB 0.546 29.513 28.738 0.382 0.000 1.058 475 Q HN 0.153 nan 8.270 nan 0.000 0.517 476 R N 2.475 122.682 120.500 -0.488 0.000 2.449 476 R HA 0.098 4.435 4.340 -0.004 0.000 0.296 476 R C -2.506 173.388 176.300 -0.676 0.000 1.047 476 R CA -1.594 53.675 56.100 -1.384 0.000 1.018 476 R CB 0.400 29.828 30.300 -1.453 0.000 0.962 476 R HN -0.175 nan 8.270 nan 0.000 0.428 477 P HA 0.021 nan 4.420 nan 0.000 0.267 477 P C -1.237 175.913 177.300 -0.249 0.000 1.205 477 P CA 0.239 63.159 63.100 -0.299 0.000 0.765 477 P CB 0.565 32.173 31.700 -0.153 0.000 0.828 478 K N 3.081 123.370 120.400 -0.185 0.000 2.459 478 K HA 0.270 4.587 4.320 -0.004 0.000 0.218 478 K C 0.219 176.772 176.600 -0.079 0.000 1.067 478 K CA -0.237 55.973 56.287 -0.129 0.000 1.045 478 K CB -0.098 32.329 32.500 -0.122 0.000 1.623 478 K HN 0.301 nan 8.250 nan 0.000 0.509 479 V N -1.025 118.883 119.914 -0.009 0.000 3.440 479 V HA 0.223 4.341 4.120 -0.004 0.000 0.301 479 V C 0.828 177.048 176.094 0.209 0.000 1.555 479 V CA -0.225 62.154 62.300 0.131 0.000 1.095 479 V CB 0.577 32.536 31.823 0.228 0.000 0.936 479 V HN 0.456 nan 8.190 nan 0.000 0.452 480 E N 0.964 121.227 120.200 0.106 0.000 2.447 480 E HA 0.212 4.559 4.350 -0.004 0.000 0.195 480 E C 0.397 176.986 176.600 -0.017 0.000 1.028 480 E CA 0.235 56.711 56.400 0.125 0.000 0.876 480 E CB 0.326 30.108 29.700 0.138 0.000 0.885 480 E HN 0.787 nan 8.360 nan 0.000 0.500 481 Q N 0.545 120.221 119.800 -0.207 0.000 2.414 481 Q HA 0.271 4.609 4.340 -0.004 0.000 0.256 481 Q C -1.366 174.183 176.000 -0.753 0.000 0.974 481 Q CA -0.511 54.963 55.803 -0.548 0.000 0.723 481 Q CB 1.214 29.476 28.738 -0.794 0.000 1.281 481 Q HN 0.108 nan 8.270 nan 0.000 0.470 482 F N -1.255 118.500 119.950 -0.326 0.000 2.563 482 F HA 0.800 5.325 4.527 -0.002 0.000 0.316 482 F C -0.658 175.208 175.800 0.110 0.000 1.076 482 F CA -1.375 56.542 58.000 -0.139 0.000 0.921 482 F CB 1.095 40.049 39.000 -0.076 0.000 1.209 482 F HN 0.383 nan 8.300 nan 0.000 0.462 483 C N 4.756 124.310 119.300 0.423 0.000 2.355 483 C HA 0.842 5.300 4.460 -0.004 0.000 0.332 483 C C -0.994 174.115 174.990 0.198 0.000 1.255 483 C CA -0.533 58.472 59.018 -0.021 0.000 1.792 483 C CB 0.729 28.336 27.740 -0.222 0.000 2.300 483 C HN 0.869 nan 8.230 nan 0.000 0.515 484 L N 5.536 126.760 121.223 0.001 0.000 2.446 484 L HA 0.718 5.055 4.340 -0.004 0.000 0.268 484 L C 0.038 176.720 176.870 -0.313 0.000 0.975 484 L CA 0.082 54.895 54.840 -0.045 0.000 0.848 484 L CB 1.260 43.353 42.059 0.057 0.000 1.225 484 L HN 0.944 nan 8.230 nan 0.000 0.410 485 A N 2.730 125.017 122.820 -0.888 0.000 2.337 485 A HA 0.986 5.303 4.320 -0.004 0.000 0.329 485 A C -0.157 177.151 177.584 -0.461 0.000 1.146 485 A CA 0.033 51.645 52.037 -0.708 0.000 0.800 485 A CB 1.450 19.934 19.000 -0.860 0.000 1.220 485 A HN 0.800 nan 8.150 nan 0.000 0.472 486 G N 0.742 109.536 108.800 -0.010 0.000 2.706 486 G HA2 0.550 4.507 3.960 -0.004 0.000 0.297 486 G HA3 0.550 4.507 3.960 -0.004 0.000 0.297 486 G C -0.769 174.300 174.900 0.282 0.000 1.403 486 G CA -0.750 44.425 45.100 0.125 0.000 0.954 486 G HN 0.649 nan 8.290 nan 0.000 0.500 487 M N 1.474 121.183 119.600 0.182 0.000 2.274 487 M HA 0.515 4.993 4.480 -0.004 0.000 0.344 487 M C 0.874 177.188 176.300 0.023 0.000 1.161 487 M CA -0.480 54.848 55.300 0.047 0.000 1.126 487 M CB 1.686 34.261 32.600 -0.041 0.000 1.522 487 M HN 0.651 nan 8.290 nan 0.000 0.461 488 A N 1.514 124.325 122.820 -0.015 0.000 2.498 488 A HA 0.463 4.781 4.320 -0.004 0.000 0.239 488 A C 1.165 178.769 177.584 0.033 0.000 1.068 488 A CA 0.570 52.618 52.037 0.019 0.000 0.766 488 A CB -0.553 18.445 19.000 -0.002 0.000 1.003 488 A HN 1.231 nan 8.150 nan 0.000 0.497 489 G N 1.106 109.954 108.800 0.080 0.000 2.175 489 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.244 489 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.244 489 G C 0.500 175.490 174.900 0.148 0.000 0.982 489 G CA 0.360 45.532 45.100 0.120 0.000 0.641 489 G HN 1.087 nan 8.290 nan 0.000 0.527 490 S N -0.578 115.191 115.700 0.116 0.000 2.601 490 S HA 0.659 5.127 4.470 -0.004 0.000 0.271 490 S C -0.576 174.166 174.600 0.238 0.000 1.305 490 S CA -0.137 58.129 58.200 0.110 0.000 1.022 490 S CB 1.247 64.477 63.200 0.051 0.000 0.940 490 S HN 0.754 nan 8.310 nan 0.000 0.525 491 Y N 0.912 121.260 120.300 0.080 0.000 2.433 491 Y HA 0.426 4.974 4.550 -0.004 0.000 0.337 491 Y C -0.747 175.171 175.900 0.029 0.000 1.026 491 Y CA -0.439 57.723 58.100 0.103 0.000 1.037 491 Y CB 1.580 40.143 38.460 0.173 0.000 1.245 491 Y HN 0.527 nan 8.280 nan 0.000 0.443 492 T N 5.704 119.868 114.554 -0.649 0.000 2.792 492 T HA 0.193 4.541 4.350 -0.004 0.000 0.280 492 T C -1.128 173.060 174.700 -0.853 0.000 0.990 492 T CA -0.543 61.234 62.100 -0.538 0.000 0.960 492 T CB 0.918 69.597 68.868 -0.314 0.000 0.939 492 T HN 0.573 nan 8.240 nan 0.000 0.439 493 D N 1.148 121.299 120.400 -0.415 0.000 2.344 493 D HA 0.250 4.887 4.640 -0.004 0.000 0.244 493 D C -0.051 176.256 176.300 0.012 0.000 1.134 493 D CA -0.751 53.179 54.000 -0.117 0.000 0.930 493 D CB 0.442 41.365 40.800 0.206 0.000 1.175 493 D HN 0.327 nan 8.370 nan 0.000 0.437 494 F N 2.456 122.483 119.950 0.127 0.000 2.623 494 F HA 0.037 4.562 4.527 -0.004 0.000 0.386 494 F C 1.114 176.967 175.800 0.088 0.000 1.068 494 F CA 0.884 58.892 58.000 0.013 0.000 1.265 494 F CB 0.188 39.106 39.000 -0.136 0.000 1.026 494 F HN 0.273 nan 8.300 nan 0.000 0.568 495 H N 0.317 119.306 119.070 -0.135 0.000 3.008 495 H HA 0.666 5.220 4.556 -0.004 0.000 0.354 495 H C -1.720 173.339 175.328 -0.448 0.000 1.252 495 H CA -1.315 54.631 56.048 -0.169 0.000 1.117 495 H CB 0.741 30.431 29.762 -0.120 0.000 1.857 495 H HN 0.277 nan 8.280 nan 0.000 0.547 496 V N 1.807 121.546 119.914 -0.291 0.000 2.398 496 V HA 0.105 4.223 4.120 -0.004 0.000 0.286 496 V C -0.215 175.880 176.094 0.001 0.000 1.026 496 V CA -0.633 61.516 62.300 -0.252 0.000 0.868 496 V CB 1.178 32.832 31.823 -0.281 0.000 0.982 496 V HN 0.695 nan 8.190 nan 0.000 0.443 497 D N 3.997 124.422 120.400 0.041 0.000 2.488 497 D HA 0.185 4.823 4.640 -0.004 0.000 0.238 497 D C 0.177 176.461 176.300 -0.027 0.000 1.138 497 D CA 0.308 54.315 54.000 0.012 0.000 0.873 497 D CB 0.279 41.039 40.800 -0.066 0.000 1.183 497 D HN 0.427 nan 8.370 nan 0.000 0.458 498 F N -0.185 119.916 119.950 0.251 0.000 2.629 498 F HA 0.257 4.781 4.527 -0.004 0.000 0.377 498 F C 1.720 177.703 175.800 0.306 0.000 1.101 498 F CA -0.485 57.669 58.000 0.258 0.000 1.301 498 F CB -0.250 38.891 39.000 0.235 0.000 1.062 498 F HN 0.473 nan 8.300 nan 0.000 0.583 499 G N 1.084 110.053 108.800 0.281 0.000 2.175 499 G HA2 0.025 3.982 3.960 -0.004 0.000 0.265 499 G HA3 0.025 3.982 3.960 -0.004 0.000 0.265 499 G C 1.040 175.940 174.900 0.000 0.000 0.979 499 G CA 0.420 45.503 45.100 -0.028 0.000 0.663 499 G HN 2.471 nan 8.290 nan 0.000 0.533 500 G N -1.098 107.708 108.800 0.010 0.000 2.249 500 G HA2 0.080 4.037 3.960 -0.004 0.000 0.273 500 G HA3 0.080 4.037 3.960 -0.004 0.000 0.273 500 G C 0.643 175.522 174.900 -0.036 0.000 1.036 500 G CA 1.262 46.353 45.100 -0.015 0.000 0.824 500 G HN 2.371 nan 8.290 nan 0.000 0.504 501 S N -0.628 115.052 115.700 -0.032 0.000 2.576 501 S HA 0.675 5.143 4.470 -0.004 0.000 0.276 501 S C 0.700 175.192 174.600 -0.180 0.000 1.339 501 S CA 0.211 58.371 58.200 -0.068 0.000 1.039 501 S CB 1.817 65.059 63.200 0.071 0.000 0.902 501 S HN 0.693 nan 8.310 nan 0.000 0.516 502 S N 0.925 116.383 115.700 -0.403 0.000 2.617 502 S HA 0.556 5.024 4.470 -0.004 0.000 0.269 502 S C -0.267 174.096 174.600 -0.395 0.000 1.292 502 S CA -0.761 57.106 58.200 -0.555 0.000 1.010 502 S CB 0.773 63.423 63.200 -0.916 0.000 0.944 502 S HN 0.674 nan 8.310 nan 0.000 0.536 503 V N 2.445 122.354 119.914 -0.008 0.000 2.656 503 V HA 0.474 4.591 4.120 -0.004 0.000 0.307 503 V C -1.114 175.252 176.094 0.455 0.000 1.051 503 V CA -0.948 61.491 62.300 0.231 0.000 0.893 503 V CB 1.232 33.132 31.823 0.128 0.000 0.999 503 V HN 0.860 nan 8.190 nan 0.000 0.426 504 Y N 2.645 123.179 120.300 0.390 0.000 2.409 504 Y HA 0.835 5.383 4.550 -0.003 0.000 0.339 504 Y C -1.378 174.653 175.900 0.220 0.000 1.033 504 Y CA -1.756 56.480 58.100 0.228 0.000 1.094 504 Y CB 1.493 39.987 38.460 0.056 0.000 1.210 504 Y HN 0.605 nan 8.280 nan 0.000 0.456 505 Y N 3.990 124.356 120.300 0.109 0.000 2.294 505 Y HA 0.305 4.853 4.550 -0.003 0.000 0.329 505 Y C -1.654 174.328 175.900 0.136 0.000 1.135 505 Y CA -0.857 57.274 58.100 0.053 0.000 1.213 505 Y CB 0.684 39.157 38.460 0.021 0.000 1.141 505 Y HN 1.003 nan 8.280 nan 0.000 0.446 506 H N 5.747 124.793 119.070 -0.040 0.000 2.476 506 H HA 0.512 5.066 4.556 -0.003 0.000 0.328 506 H C -0.854 174.447 175.328 -0.045 0.000 1.073 506 H CA -0.678 55.376 56.048 0.009 0.000 1.229 506 H CB 0.861 30.654 29.762 0.052 0.000 1.432 506 H HN 0.510 nan 8.280 nan 0.000 0.477 507 I N 7.598 127.889 120.570 -0.464 0.000 2.294 507 I HA -0.061 4.107 4.170 -0.004 0.000 0.295 507 I C 0.847 176.797 176.117 -0.279 0.000 1.098 507 I CA -0.067 61.075 61.300 -0.263 0.000 1.277 507 I CB 0.309 38.241 38.000 -0.114 0.000 1.434 507 I HN 0.722 nan 8.210 nan 0.000 0.498 508 L N 6.474 127.696 121.223 -0.002 0.000 2.240 508 L HA 0.125 4.463 4.340 -0.004 0.000 0.211 508 L C 0.731 177.670 176.870 0.116 0.000 1.106 508 L CA 1.507 56.436 54.840 0.148 0.000 0.793 508 L CB -0.137 42.117 42.059 0.326 0.000 0.927 508 L HN 0.458 nan 8.230 nan 0.000 0.446 509 K N -1.138 119.318 120.400 0.094 0.000 2.565 509 K HA 0.513 4.830 4.320 -0.004 0.000 0.251 509 K C -0.364 176.291 176.600 0.092 0.000 0.956 509 K CA 0.074 56.423 56.287 0.102 0.000 0.809 509 K CB 1.639 34.223 32.500 0.139 0.000 1.267 509 K HN 0.144 nan 8.250 nan 0.000 0.438 510 G N 2.244 111.094 108.800 0.083 0.000 2.451 510 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.208 510 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.208 510 G C -1.237 173.710 174.900 0.079 0.000 1.248 510 G CA -0.205 44.947 45.100 0.087 0.000 0.989 510 G HN 0.634 nan 8.290 nan 0.000 0.559 511 E N -0.279 119.979 120.200 0.097 0.000 2.343 511 E HA 0.624 4.972 4.350 -0.004 0.000 0.278 511 E C -1.178 175.508 176.600 0.144 0.000 0.910 511 E CA -0.998 55.464 56.400 0.104 0.000 0.757 511 E CB 1.374 31.122 29.700 0.080 0.000 1.218 511 E HN 0.445 nan 8.360 nan 0.000 0.435 512 K N 3.536 124.046 120.400 0.184 0.000 2.375 512 K HA 0.533 4.851 4.320 -0.004 0.000 0.249 512 K C -0.689 176.035 176.600 0.207 0.000 0.942 512 K CA -0.748 55.680 56.287 0.235 0.000 0.806 512 K CB 1.807 34.556 32.500 0.416 0.000 1.227 512 K HN 0.533 nan 8.250 nan 0.000 0.430 513 I N 2.265 122.918 120.570 0.138 0.000 2.382 513 I HA 0.324 4.491 4.170 -0.004 0.000 0.286 513 I C -0.636 175.398 176.117 -0.138 0.000 1.002 513 I CA -0.780 60.523 61.300 0.006 0.000 1.135 513 I CB 0.676 38.641 38.000 -0.057 0.000 1.288 513 I HN 0.274 nan 8.210 nan 0.000 0.448 514 F N 5.514 125.284 119.950 -0.300 0.000 2.408 514 F HA 0.441 4.966 4.527 -0.003 0.000 0.344 514 F C -0.400 175.209 175.800 -0.319 0.000 1.112 514 F CA -0.371 57.496 58.000 -0.222 0.000 1.096 514 F CB 1.040 39.955 39.000 -0.142 0.000 1.129 514 F HN 0.241 nan 8.300 nan 0.000 0.486 515 Y N 5.126 125.616 120.300 0.316 0.000 2.356 515 Y HA 0.559 5.107 4.550 -0.003 0.000 0.334 515 Y C 0.147 176.347 175.900 0.499 0.000 0.958 515 Y CA -1.050 57.311 58.100 0.434 0.000 1.196 515 Y CB 0.848 39.651 38.460 0.572 0.000 1.137 515 Y HN 0.377 nan 8.280 nan 0.000 0.485 516 I N 0.077 121.002 120.570 0.592 0.000 2.892 516 I HA 1.082 5.250 4.170 -0.004 0.000 0.306 516 I C -1.005 175.420 176.117 0.513 0.000 1.078 516 I CA -1.286 60.364 61.300 0.585 0.000 1.032 516 I CB 2.548 40.870 38.000 0.537 0.000 1.229 516 I HN 0.538 nan 8.210 nan 0.000 0.435 517 A N 3.068 126.148 122.820 0.434 0.000 2.437 517 A HA 0.813 5.130 4.320 -0.004 0.000 0.293 517 A C -0.259 177.181 177.584 -0.240 0.000 1.038 517 A CA -0.434 51.693 52.037 0.149 0.000 0.708 517 A CB 1.234 20.309 19.000 0.125 0.000 1.251 517 A HN 1.315 nan 8.150 nan 0.000 0.409 518 A N 3.652 126.108 122.820 -0.608 0.000 2.561 518 A HA 0.517 4.835 4.320 -0.004 0.000 0.234 518 A C -1.888 175.168 177.584 -0.880 0.000 1.055 518 A CA -0.606 50.667 52.037 -1.274 0.000 0.756 518 A CB -0.355 18.158 19.000 -0.811 0.000 0.986 518 A HN 0.573 nan 8.150 nan 0.000 0.505 519 P HA 0.081 nan 4.420 nan 0.000 0.226 519 P C 0.023 176.731 177.300 -0.987 0.000 1.783 519 P CA 0.115 62.652 63.100 -0.939 0.000 0.980 519 P CB -0.854 30.509 31.700 -0.562 0.000 1.967 520 T N -2.628 111.447 114.554 -0.798 0.000 2.902 520 T HA 0.242 4.590 4.350 -0.004 0.000 0.280 520 T C 1.269 175.606 174.700 -0.605 0.000 0.992 520 T CA -0.606 61.158 62.100 -0.560 0.000 1.015 520 T CB 1.619 70.288 68.868 -0.332 0.000 1.044 520 T HN 0.089 nan 8.240 nan 0.000 0.520 521 E N 0.006 120.014 120.200 -0.320 0.000 2.097 521 E HA -0.250 4.097 4.350 -0.004 0.000 0.196 521 E C 2.072 178.641 176.600 -0.052 0.000 1.000 521 E CA 1.414 57.739 56.400 -0.124 0.000 0.804 521 E CB -0.080 29.596 29.700 -0.039 0.000 0.740 521 E HN 0.708 nan 8.360 nan 0.000 0.454 522 Q N 1.104 120.856 119.800 -0.081 0.000 2.050 522 Q HA -0.159 4.179 4.340 -0.004 0.000 0.202 522 Q C 1.697 177.698 176.000 0.002 0.000 0.980 522 Q CA 1.640 57.424 55.803 -0.031 0.000 0.840 522 Q CB -0.221 28.487 28.738 -0.050 0.000 0.898 522 Q HN 0.159 nan 8.270 nan 0.000 0.424 523 N N -0.515 118.144 118.700 -0.068 0.000 2.149 523 N HA -0.134 4.604 4.740 -0.004 0.000 0.188 523 N C 1.383 177.013 175.510 0.201 0.000 1.019 523 N CA 1.049 54.107 53.050 0.013 0.000 0.857 523 N CB -0.371 38.040 38.487 -0.127 0.000 0.997 523 N HN 0.227 nan 8.380 nan 0.000 0.426 524 F N 1.383 121.348 119.950 0.025 0.000 2.084 524 F HA 0.026 4.551 4.527 -0.004 0.000 0.296 524 F C 2.463 178.324 175.800 0.102 0.000 1.111 524 F CA 0.352 58.391 58.000 0.065 0.000 1.224 524 F CB -1.315 37.700 39.000 0.024 0.000 0.991 524 F HN -0.011 nan 8.300 nan 0.000 0.471 525 A N 0.210 123.187 122.820 0.261 0.000 1.892 525 A HA -0.181 4.136 4.320 -0.004 0.000 0.218 525 A C 2.494 180.166 177.584 0.147 0.000 1.188 525 A CA 2.509 54.637 52.037 0.151 0.000 0.631 525 A CB -1.367 17.689 19.000 0.092 0.000 0.822 525 A HN 0.323 nan 8.150 nan 0.000 0.447 526 A N -1.655 121.276 122.820 0.185 0.000 1.877 526 A HA -0.110 4.207 4.320 -0.004 0.000 0.216 526 A C 2.177 179.967 177.584 0.343 0.000 1.186 526 A CA 1.775 53.951 52.037 0.232 0.000 0.620 526 A CB -0.880 18.250 19.000 0.218 0.000 0.822 526 A HN 0.796 nan 8.150 nan 0.000 0.443 527 Y N 0.408 120.818 120.300 0.184 0.000 2.145 527 Y HA -0.270 4.278 4.550 -0.004 0.000 0.286 527 Y C 2.561 178.448 175.900 -0.021 0.000 1.145 527 Y CA 2.322 60.356 58.100 -0.110 0.000 1.148 527 Y CB -0.618 37.701 38.460 -0.235 0.000 0.981 527 Y HN 0.509 nan 8.280 nan 0.000 0.507 528 Q N 0.090 119.841 119.800 -0.082 0.000 2.077 528 Q HA -0.258 4.079 4.340 -0.004 0.000 0.206 528 Q C 2.358 178.266 176.000 -0.153 0.000 0.989 528 Q CA 2.024 57.721 55.803 -0.178 0.000 0.853 528 Q CB -0.456 28.256 28.738 -0.043 0.000 0.907 528 Q HN 0.601 nan 8.270 nan 0.000 0.418 529 A N 0.727 123.523 122.820 -0.039 0.000 1.883 529 A HA -0.262 4.056 4.320 -0.004 0.000 0.217 529 A C 2.070 179.639 177.584 -0.025 0.000 1.186 529 A CA 1.738 53.764 52.037 -0.017 0.000 0.624 529 A CB -1.229 17.792 19.000 0.035 0.000 0.822 529 A HN 0.705 nan 8.150 nan 0.000 0.444 530 H N -0.447 118.571 119.070 -0.087 0.000 2.352 530 H HA -0.110 4.443 4.556 -0.004 0.000 0.299 530 H C 1.797 177.017 175.328 -0.180 0.000 1.097 530 H CA 1.778 57.779 56.048 -0.078 0.000 1.311 530 H CB 0.056 29.826 29.762 0.013 0.000 1.377 530 H HN 0.446 nan 8.280 nan 0.000 0.504 531 E N -0.113 119.872 120.200 -0.359 0.000 2.106 531 E HA -0.094 4.253 4.350 -0.004 0.000 0.192 531 E C 2.197 178.639 176.600 -0.264 0.000 0.984 531 E CA 1.635 57.801 56.400 -0.390 0.000 0.806 531 E CB -0.258 29.128 29.700 -0.524 0.000 0.750 531 E HN 0.680 nan 8.360 nan 0.000 0.458 532 T N -1.905 112.523 114.554 -0.210 0.000 3.100 532 T HA 0.074 4.421 4.350 -0.004 0.000 0.253 532 T C 1.186 175.813 174.700 -0.123 0.000 1.118 532 T CA 0.079 62.093 62.100 -0.144 0.000 1.058 532 T CB 0.231 69.030 68.868 -0.113 0.000 0.953 532 T HN -0.066 nan 8.240 nan 0.000 0.515 533 S N 2.092 117.706 115.700 -0.142 0.000 2.584 533 S HA 0.352 4.819 4.470 -0.004 0.000 0.273 533 S C -1.624 172.905 174.600 -0.118 0.000 1.311 533 S CA -1.278 56.855 58.200 -0.111 0.000 1.034 533 S CB 1.080 64.222 63.200 -0.095 0.000 0.939 533 S HN 0.083 nan 8.310 nan 0.000 0.513 534 P HA 0.127 nan 4.420 nan 0.000 0.231 534 P C -0.205 177.059 177.300 -0.060 0.000 1.168 534 P CA 0.110 63.170 63.100 -0.066 0.000 0.779 534 P CB -0.114 31.558 31.700 -0.046 0.000 0.844 535 D N -0.638 119.727 120.400 -0.059 0.000 2.472 535 D HA 0.004 4.642 4.640 -0.004 0.000 0.237 535 D C 0.704 176.973 176.300 -0.050 0.000 1.141 535 D CA 1.062 55.039 54.000 -0.039 0.000 0.875 535 D CB 0.486 41.279 40.800 -0.012 0.000 1.192 535 D HN -0.181 nan 8.370 nan 0.000 0.450 536 T N 0.614 115.153 114.554 -0.026 0.000 3.130 536 T HA 0.054 4.402 4.350 -0.004 0.000 0.288 536 T C 1.140 175.817 174.700 -0.038 0.000 0.936 536 T CA 0.561 62.651 62.100 -0.017 0.000 0.897 536 T CB 0.062 68.925 68.868 -0.009 0.000 1.178 536 T HN 0.560 nan 8.240 nan 0.000 0.543 537 T N -1.184 113.367 114.554 -0.006 0.000 3.010 537 T HA 0.265 4.612 4.350 -0.004 0.000 0.257 537 T C 0.605 175.373 174.700 0.112 0.000 1.020 537 T CA -0.135 61.974 62.100 0.016 0.000 0.938 537 T CB 0.303 69.187 68.868 0.027 0.000 1.049 537 T HN 0.110 nan 8.240 nan 0.000 0.522 538 T N 2.275 116.917 114.554 0.146 0.000 2.794 538 T HA 0.411 4.758 4.350 -0.004 0.000 0.280 538 T C -1.461 173.454 174.700 0.357 0.000 0.987 538 T CA -0.662 61.582 62.100 0.240 0.000 0.993 538 T CB 1.002 69.983 68.868 0.188 0.000 0.939 538 T HN 0.422 nan 8.240 nan 0.000 0.449 539 W N 5.285 126.708 121.300 0.206 0.000 2.335 539 W HA 0.342 4.999 4.660 -0.004 0.000 0.306 539 W C 0.799 177.397 176.519 0.131 0.000 1.216 539 W CA -2.016 55.467 57.345 0.230 0.000 1.237 539 W CB 0.027 29.710 29.460 0.371 0.000 1.243 539 W HN 0.764 nan 8.180 nan 0.000 0.493 540 F N 4.972 124.569 119.950 -0.588 0.000 2.184 540 F HA -0.159 4.365 4.527 -0.004 0.000 0.301 540 F C 1.891 177.119 175.800 -0.954 0.000 1.076 540 F CA 2.597 60.014 58.000 -0.972 0.000 1.295 540 F CB -0.549 37.538 39.000 -1.522 0.000 1.026 540 F HN 0.450 nan 8.300 nan 0.000 0.494 541 G N -0.231 107.648 108.800 -1.535 0.000 2.442 541 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.219 541 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.219 541 G C 1.311 175.902 174.900 -0.514 0.000 1.141 541 G CA 1.030 45.358 45.100 -1.287 0.000 0.763 541 G HN 0.382 nan 8.290 nan 0.000 0.554 542 D N 0.293 120.600 120.400 -0.155 0.000 2.317 542 D HA -0.025 4.613 4.640 -0.004 0.000 0.211 542 D C 2.107 178.350 176.300 -0.095 0.000 0.966 542 D CA 0.601 54.633 54.000 0.054 0.000 0.876 542 D CB 0.077 41.026 40.800 0.249 0.000 0.927 542 D HN 0.646 nan 8.370 nan 0.000 0.519 543 I N -3.368 117.042 120.570 -0.266 0.000 3.833 543 I HA 0.455 4.622 4.170 -0.004 0.000 0.328 543 I C 0.866 176.731 176.117 -0.419 0.000 1.554 543 I CA -0.389 60.764 61.300 -0.244 0.000 1.116 543 I CB 0.708 38.629 38.000 -0.131 0.000 1.182 543 I HN -0.255 nan 8.210 nan 0.000 0.459 544 A N 1.394 123.846 122.820 -0.614 0.000 2.577 544 A HA 0.226 4.544 4.320 -0.004 0.000 0.280 544 A C 1.003 178.381 177.584 -0.344 0.000 1.331 544 A CA -0.168 51.447 52.037 -0.703 0.000 0.935 544 A CB -0.647 17.618 19.000 -1.225 0.000 1.082 544 A HN 0.578 nan 8.150 nan 0.000 0.525 545 N N -0.850 117.717 118.700 -0.222 0.000 2.696 545 N HA -0.237 4.500 4.740 -0.004 0.000 0.249 545 N C 0.889 176.340 175.510 -0.098 0.000 1.090 545 N CA 1.913 54.887 53.050 -0.126 0.000 0.716 545 N CB -1.452 36.974 38.487 -0.101 0.000 1.020 545 N HN 1.540 nan 8.380 nan 0.000 0.548 546 G N -2.985 105.753 108.800 -0.103 0.000 2.157 546 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.248 546 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.248 546 G C 0.981 175.863 174.900 -0.029 0.000 0.979 546 G CA 0.969 46.044 45.100 -0.042 0.000 0.650 546 G HN 1.210 nan 8.290 nan 0.000 0.529 547 A N -0.595 122.178 122.820 -0.078 0.000 1.970 547 A HA 0.527 4.845 4.320 -0.004 0.000 0.216 547 A C 1.453 179.059 177.584 0.035 0.000 1.170 547 A CA 1.459 53.471 52.037 -0.042 0.000 0.645 547 A CB 0.105 19.053 19.000 -0.086 0.000 0.816 547 A HN 1.090 nan 8.150 nan 0.000 0.447 548 V N 2.713 122.641 119.914 0.025 0.000 2.479 548 V HA 0.171 4.288 4.120 -0.004 0.000 0.281 548 V C -0.087 176.178 176.094 0.285 0.000 1.031 548 V CA 0.003 62.411 62.300 0.181 0.000 1.038 548 V CB 0.531 32.431 31.823 0.129 0.000 0.981 548 V HN 0.339 nan 8.190 nan 0.000 0.478 549 K N 4.555 125.161 120.400 0.344 0.000 2.258 549 K HA 0.615 4.932 4.320 -0.004 0.000 0.236 549 K C -0.387 176.429 176.600 0.360 0.000 1.008 549 K CA -0.967 55.507 56.287 0.312 0.000 0.869 549 K CB 1.833 34.478 32.500 0.243 0.000 1.171 549 K HN 0.510 nan 8.250 nan 0.000 0.447 550 R N 0.516 121.173 120.500 0.262 0.000 2.562 550 R HA 0.563 4.900 4.340 -0.004 0.000 0.298 550 R C -1.496 174.844 176.300 0.068 0.000 0.961 550 R CA -0.661 55.535 56.100 0.159 0.000 0.881 550 R CB 1.471 31.888 30.300 0.195 0.000 1.159 550 R HN 0.358 nan 8.270 nan 0.000 0.450 551 V N 5.264 125.177 119.914 -0.002 0.000 2.711 551 V HA 0.408 4.525 4.120 -0.004 0.000 0.304 551 V C -1.355 174.738 176.094 -0.003 0.000 1.097 551 V CA -0.598 61.704 62.300 0.003 0.000 0.906 551 V CB 2.258 34.076 31.823 -0.008 0.000 1.015 551 V HN 0.524 nan 8.190 nan 0.000 0.427 552 V N 7.804 127.722 119.914 0.006 0.000 2.472 552 V HA 0.579 4.697 4.120 -0.004 0.000 0.290 552 V C -0.357 175.754 176.094 0.029 0.000 1.037 552 V CA -0.377 61.939 62.300 0.028 0.000 0.908 552 V CB 1.551 33.390 31.823 0.027 0.000 0.985 552 V HN 0.732 nan 8.190 nan 0.000 0.454 553 I N 5.117 125.724 120.570 0.062 0.000 2.410 553 I HA 0.455 4.623 4.170 -0.004 0.000 0.286 553 I C 0.172 176.326 176.117 0.062 0.000 1.009 553 I CA -0.163 61.165 61.300 0.047 0.000 1.111 553 I CB 1.364 39.392 38.000 0.045 0.000 1.262 553 I HN 0.508 nan 8.210 nan 0.000 0.443 554 K N 3.219 123.638 120.400 0.032 0.000 2.240 554 K HA 0.413 4.730 4.320 -0.004 0.000 0.237 554 K C -0.061 176.539 176.600 0.002 0.000 1.027 554 K CA -0.979 55.325 56.287 0.029 0.000 0.937 554 K CB 0.772 33.288 32.500 0.025 0.000 1.171 554 K HN 0.511 nan 8.250 nan 0.000 0.479 555 E N -0.040 120.164 120.200 0.007 0.000 2.529 555 E HA -0.059 4.289 4.350 -0.004 0.000 0.259 555 E C 0.578 177.155 176.600 -0.038 0.000 0.966 555 E CA 1.215 57.608 56.400 -0.012 0.000 0.937 555 E CB 0.025 29.738 29.700 0.023 0.000 0.923 555 E HN 0.695 nan 8.360 nan 0.000 0.468 556 G N 3.331 112.063 108.800 -0.114 0.000 2.284 556 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.247 556 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.247 556 G C 0.191 175.020 174.900 -0.117 0.000 1.012 556 G CA 0.374 45.426 45.100 -0.080 0.000 0.618 556 G HN 0.591 nan 8.290 nan 0.000 0.521 557 Q N 0.675 120.401 119.800 -0.125 0.000 2.368 557 Q HA 0.564 4.901 4.340 -0.004 0.000 0.237 557 Q C -0.321 175.620 176.000 -0.097 0.000 0.987 557 Q CA 0.634 56.398 55.803 -0.064 0.000 0.896 557 Q CB 0.878 29.600 28.738 -0.027 0.000 1.241 557 Q HN 0.280 nan 8.270 nan 0.000 0.485 558 T N 1.363 115.919 114.554 0.003 0.000 2.876 558 T HA 0.505 4.853 4.350 -0.004 0.000 0.289 558 T C -1.369 173.342 174.700 0.018 0.000 1.014 558 T CA -0.642 61.495 62.100 0.062 0.000 0.986 558 T CB 1.151 70.093 68.868 0.123 0.000 1.021 558 T HN 0.234 nan 8.240 nan 0.000 0.458 559 L N 3.185 124.438 121.223 0.051 0.000 2.333 559 L HA 0.645 4.983 4.340 -0.004 0.000 0.280 559 L C -1.465 175.435 176.870 0.049 0.000 1.004 559 L CA -0.673 54.141 54.840 -0.043 0.000 0.820 559 L CB 1.141 43.042 42.059 -0.264 0.000 1.247 559 L HN 0.585 nan 8.230 nan 0.000 0.416 560 L N 6.626 127.898 121.223 0.082 0.000 2.316 560 L HA 0.556 4.893 4.340 -0.004 0.000 0.280 560 L C -0.780 176.354 176.870 0.439 0.000 1.006 560 L CA -0.271 54.747 54.840 0.297 0.000 0.836 560 L CB 1.373 43.523 42.059 0.153 0.000 1.221 560 L HN 0.478 nan 8.230 nan 0.000 0.418 561 I N 4.928 125.674 120.570 0.294 0.000 2.389 561 I HA 0.405 4.573 4.170 -0.004 0.000 0.288 561 I C -2.130 173.815 176.117 -0.288 0.000 0.999 561 I CA -1.953 59.314 61.300 -0.054 0.000 1.129 561 I CB 1.996 39.866 38.000 -0.217 0.000 1.288 561 I HN 0.313 nan 8.210 nan 0.000 0.444 562 P HA 0.171 nan 4.420 nan 0.000 0.293 562 P C -0.595 176.538 177.300 -0.278 0.000 1.298 562 P CA -0.512 61.956 63.100 -1.055 0.000 0.757 562 P CB 0.471 31.487 31.700 -1.141 0.000 1.262 563 A N -0.549 122.170 122.820 -0.169 0.000 2.440 563 A HA 0.482 4.800 4.320 -0.004 0.000 0.251 563 A C 1.297 178.949 177.584 0.112 0.000 1.089 563 A CA 0.627 52.645 52.037 -0.032 0.000 0.779 563 A CB -1.468 17.485 19.000 -0.079 0.000 1.022 563 A HN 0.833 nan 8.150 nan 0.000 0.492 564 G N 0.881 109.762 108.800 0.134 0.000 2.234 564 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.235 564 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.235 564 G C -0.003 175.012 174.900 0.191 0.000 0.997 564 G CA 0.039 45.255 45.100 0.193 0.000 0.623 564 G HN 0.774 nan 8.290 nan 0.000 0.514 565 W N 1.654 122.989 121.300 0.058 0.000 2.417 565 W HA 0.532 5.191 4.660 -0.002 0.000 0.332 565 W C 1.126 177.716 176.519 0.117 0.000 1.413 565 W CA -0.169 57.225 57.345 0.081 0.000 1.299 565 W CB 0.144 29.639 29.460 0.058 0.000 1.304 565 W HN 0.163 nan 8.180 nan 0.000 0.565 566 I N 6.630 127.298 120.570 0.163 0.000 2.416 566 I HA 0.112 4.280 4.170 -0.004 0.000 0.288 566 I C 0.517 176.774 176.117 0.233 0.000 1.051 566 I CA -0.136 61.137 61.300 -0.045 0.000 1.375 566 I CB 0.176 38.054 38.000 -0.204 0.000 1.407 566 I HN 0.400 nan 8.210 nan 0.000 0.516 567 H N 4.661 123.750 119.070 0.032 0.000 2.974 567 H HA 0.823 5.377 4.556 -0.003 0.000 0.366 567 H C -1.737 173.463 175.328 -0.214 0.000 1.155 567 H CA -1.201 54.893 56.048 0.077 0.000 1.186 567 H CB 1.405 31.229 29.762 0.103 0.000 1.799 567 H HN 0.604 nan 8.280 nan 0.000 0.541 568 A N 2.037 124.697 122.820 -0.268 0.000 2.384 568 A HA 0.675 4.993 4.320 -0.004 0.000 0.312 568 A C -0.959 176.462 177.584 -0.272 0.000 1.113 568 A CA -0.724 51.006 52.037 -0.512 0.000 0.779 568 A CB 1.923 20.231 19.000 -1.154 0.000 1.307 568 A HN 0.420 nan 8.150 nan 0.000 0.436 569 V N 1.551 121.223 119.914 -0.403 0.000 2.531 569 V HA 0.485 4.603 4.120 -0.004 0.000 0.301 569 V C -0.941 175.093 176.094 -0.101 0.000 1.034 569 V CA -0.419 61.636 62.300 -0.408 0.000 0.865 569 V CB 1.349 32.803 31.823 -0.616 0.000 0.995 569 V HN 0.823 nan 8.190 nan 0.000 0.424 570 L N 4.215 125.556 121.223 0.196 0.000 2.307 570 L HA 0.719 5.056 4.340 -0.004 0.000 0.284 570 L C 0.242 177.238 176.870 0.210 0.000 1.023 570 L CA 0.531 55.590 54.840 0.366 0.000 0.810 570 L CB 2.057 44.512 42.059 0.660 0.000 1.231 570 L HN 0.724 nan 8.230 nan 0.000 0.423 571 T N 6.929 121.597 114.554 0.189 0.000 3.042 571 T HA 0.329 4.677 4.350 -0.004 0.000 0.356 571 T C -2.102 172.679 174.700 0.134 0.000 1.233 571 T CA -0.844 61.342 62.100 0.145 0.000 1.038 571 T CB 0.961 69.900 68.868 0.117 0.000 1.089 571 T HN 0.485 nan 8.240 nan 0.000 0.531 572 P HA 0.078 nan 4.420 nan 0.000 0.225 572 P C 0.077 177.418 177.300 0.069 0.000 1.156 572 P CA 0.383 63.540 63.100 0.094 0.000 0.787 572 P CB 0.433 32.184 31.700 0.084 0.000 0.802 573 V N 0.211 120.170 119.914 0.075 0.000 2.841 573 V HA 0.198 4.316 4.120 -0.004 0.000 0.310 573 V C -0.557 175.582 176.094 0.075 0.000 1.090 573 V CA -1.016 61.319 62.300 0.058 0.000 0.930 573 V CB 2.072 33.931 31.823 0.060 0.000 1.014 573 V HN -0.189 nan 8.190 nan 0.000 0.425 574 D N 2.592 123.020 120.400 0.045 0.000 2.648 574 D HA 0.122 4.759 4.640 -0.004 0.000 0.229 574 D C 0.006 176.438 176.300 0.220 0.000 1.119 574 D CA 0.946 55.006 54.000 0.101 0.000 0.850 574 D CB 0.590 41.359 40.800 -0.052 0.000 1.169 574 D HN 0.515 nan 8.370 nan 0.000 0.489 575 S N 1.096 116.965 115.700 0.281 0.000 2.570 575 S HA 0.630 5.097 4.470 -0.004 0.000 0.286 575 S C -0.956 173.710 174.600 0.111 0.000 1.099 575 S CA -0.771 57.536 58.200 0.178 0.000 0.913 575 S CB 2.088 65.367 63.200 0.132 0.000 1.085 575 S HN 0.320 nan 8.310 nan 0.000 0.480 576 L N 2.964 124.228 121.223 0.067 0.000 2.409 576 L HA 0.808 5.146 4.340 -0.004 0.000 0.272 576 L C -1.526 175.339 176.870 -0.008 0.000 0.980 576 L CA -0.358 54.481 54.840 -0.001 0.000 0.826 576 L CB 1.486 43.584 42.059 0.065 0.000 1.268 576 L HN 0.503 nan 8.230 nan 0.000 0.407 577 V N 4.805 124.645 119.914 -0.124 0.000 2.876 577 V HA 0.561 4.679 4.120 -0.004 0.000 0.312 577 V C -0.971 174.966 176.094 -0.261 0.000 1.085 577 V CA -0.563 61.636 62.300 -0.169 0.000 0.945 577 V CB 2.130 33.750 31.823 -0.338 0.000 1.017 577 V HN 0.549 nan 8.190 nan 0.000 0.428 578 F N 1.421 121.317 119.950 -0.089 0.000 2.520 578 F HA 0.897 5.424 4.527 -0.000 0.000 0.322 578 F C 0.677 176.303 175.800 -0.290 0.000 1.103 578 F CA 0.003 57.966 58.000 -0.062 0.000 0.926 578 F CB 2.445 41.467 39.000 0.036 0.000 1.154 578 F HN 0.711 nan 8.300 nan 0.000 0.453 579 G N 0.389 108.842 108.800 -0.578 0.000 2.619 579 G HA2 0.667 4.625 3.960 -0.004 0.000 0.305 579 G HA3 0.667 4.625 3.960 -0.004 0.000 0.305 579 G C -1.443 172.214 174.900 -2.071 0.000 1.330 579 G CA -0.413 43.886 45.100 -1.335 0.000 0.789 579 G HN 0.959 nan 8.290 nan 0.000 0.487 580 G N -0.966 106.650 108.800 -1.974 0.000 2.632 580 G HA2 0.518 4.476 3.960 -0.004 0.000 0.292 580 G HA3 0.518 4.476 3.960 -0.004 0.000 0.292 580 G C -1.939 172.950 174.900 -0.018 0.000 1.465 580 G CA -0.820 43.779 45.100 -0.834 0.000 0.824 580 G HN 0.636 nan 8.290 nan 0.000 0.509 581 N N -0.611 118.283 118.700 0.325 0.000 2.362 581 N HA 0.818 5.555 4.740 -0.004 0.000 0.298 581 N C -0.905 174.938 175.510 0.555 0.000 1.048 581 N CA -0.538 52.740 53.050 0.381 0.000 0.858 581 N CB 1.870 40.504 38.487 0.244 0.000 1.218 581 N HN 0.607 nan 8.380 nan 0.000 0.488 582 F N -0.790 119.349 119.950 0.315 0.000 2.619 582 F HA 0.631 5.157 4.527 -0.002 0.000 0.308 582 F C -1.621 174.379 175.800 0.332 0.000 1.097 582 F CA -1.286 56.914 58.000 0.334 0.000 0.953 582 F CB 1.102 40.254 39.000 0.254 0.000 1.287 582 F HN 0.055 nan 8.300 nan 0.000 0.446 583 L N 2.686 124.102 121.223 0.323 0.000 2.360 583 L HA 0.719 5.057 4.340 -0.004 0.000 0.271 583 L C -0.797 176.248 176.870 0.292 0.000 1.057 583 L CA -0.831 54.079 54.840 0.118 0.000 0.803 583 L CB 1.732 43.712 42.059 -0.133 0.000 1.207 583 L HN 0.987 nan 8.230 nan 0.000 0.445 584 H N -0.396 118.718 119.070 0.074 0.000 3.064 584 H HA 0.302 4.856 4.556 -0.003 0.000 0.352 584 H C -0.221 175.141 175.328 0.058 0.000 1.260 584 H CA -0.997 55.129 56.048 0.130 0.000 1.160 584 H CB 0.996 30.967 29.762 0.349 0.000 1.879 584 H HN 0.224 nan 8.280 nan 0.000 0.544 585 L N 2.136 123.400 121.223 0.069 0.000 2.191 585 L HA 0.044 4.381 4.340 -0.004 0.000 0.212 585 L C 2.431 179.324 176.870 0.039 0.000 1.103 585 L CA 2.246 57.085 54.840 -0.001 0.000 0.769 585 L CB -0.793 41.299 42.059 0.056 0.000 0.908 585 L HN 1.072 nan 8.230 nan 0.000 0.438 586 G N -1.342 107.574 108.800 0.194 0.000 2.471 586 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.219 586 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.219 586 G C 1.114 176.056 174.900 0.071 0.000 1.125 586 G CA 0.434 45.673 45.100 0.233 0.000 0.775 586 G HN 0.387 nan 8.290 nan 0.000 0.548 587 N N -0.301 118.255 118.700 -0.240 0.000 2.338 587 N HA 0.179 4.917 4.740 -0.004 0.000 0.251 587 N C 1.275 176.664 175.510 -0.201 0.000 1.199 587 N CA -0.431 52.467 53.050 -0.255 0.000 0.879 587 N CB 0.840 39.055 38.487 -0.453 0.000 1.159 587 N HN 0.127 nan 8.380 nan 0.000 0.514 588 L N 1.047 122.184 121.223 -0.144 0.000 1.989 588 L HA -0.098 4.240 4.340 -0.004 0.000 0.211 588 L C 1.848 178.670 176.870 -0.080 0.000 1.071 588 L CA 1.987 56.761 54.840 -0.110 0.000 0.749 588 L CB -0.249 41.751 42.059 -0.099 0.000 0.890 588 L HN 0.217 nan 8.230 nan 0.000 0.431 589 E N -1.219 118.945 120.200 -0.061 0.000 2.038 589 E HA -0.319 4.029 4.350 -0.004 0.000 0.195 589 E C 2.139 178.724 176.600 -0.025 0.000 1.000 589 E CA 1.825 58.201 56.400 -0.039 0.000 0.803 589 E CB -0.303 29.385 29.700 -0.020 0.000 0.750 589 E HN 0.421 nan 8.360 nan 0.000 0.448 590 M N 1.066 120.654 119.600 -0.019 0.000 2.159 590 M HA -0.191 4.287 4.480 -0.004 0.000 0.263 590 M C 1.855 178.154 176.300 -0.002 0.000 1.063 590 M CA 1.695 57.002 55.300 0.011 0.000 1.110 590 M CB -0.058 32.546 32.600 0.008 0.000 1.374 590 M HN -0.016 nan 8.290 nan 0.000 0.411 591 Q N -1.052 118.729 119.800 -0.033 0.000 2.084 591 Q HA -0.163 4.175 4.340 -0.004 0.000 0.202 591 Q C 1.932 177.941 176.000 0.015 0.000 0.978 591 Q CA 1.769 57.573 55.803 0.002 0.000 0.844 591 Q CB -0.215 28.534 28.738 0.019 0.000 0.898 591 Q HN 0.432 nan 8.270 nan 0.000 0.426 592 M N -0.046 119.532 119.600 -0.037 0.000 2.229 592 M HA -0.109 4.368 4.480 -0.004 0.000 0.264 592 M C 1.874 177.898 176.300 -0.460 0.000 1.063 592 M CA 1.520 56.725 55.300 -0.158 0.000 1.114 592 M CB -0.731 31.779 32.600 -0.150 0.000 1.387 592 M HN 0.137 nan 8.290 nan 0.000 0.420 593 R N -0.527 119.851 120.500 -0.204 0.000 2.066 593 R HA -0.072 4.265 4.340 -0.004 0.000 0.232 593 R C 2.281 178.504 176.300 -0.128 0.000 1.131 593 R CA 1.175 57.227 56.100 -0.080 0.000 0.955 593 R CB -0.522 29.861 30.300 0.139 0.000 0.851 593 R HN 0.182 nan 8.270 nan 0.000 0.432 594 V N 0.127 119.956 119.914 -0.142 0.000 2.407 594 V HA -0.268 3.849 4.120 -0.004 0.000 0.248 594 V C 1.915 177.898 176.094 -0.184 0.000 1.055 594 V CA 1.614 63.765 62.300 -0.249 0.000 1.049 594 V CB -0.602 31.123 31.823 -0.163 0.000 0.662 594 V HN 0.310 nan 8.190 nan 0.000 0.455 595 Y N 0.778 120.877 120.300 -0.334 0.000 2.224 595 Y HA -0.233 4.314 4.550 -0.004 0.000 0.289 595 Y C 2.670 178.450 175.900 -0.199 0.000 1.146 595 Y CA 1.735 59.609 58.100 -0.375 0.000 1.182 595 Y CB -0.400 37.795 38.460 -0.443 0.000 0.983 595 Y HN 0.407 nan 8.280 nan 0.000 0.524 596 H N -0.860 118.134 119.070 -0.126 0.000 2.293 596 H HA -0.152 4.402 4.556 -0.004 0.000 0.300 596 H C 2.284 177.485 175.328 -0.213 0.000 1.082 596 H CA 1.576 57.521 56.048 -0.172 0.000 1.308 596 H CB -1.039 28.689 29.762 -0.056 0.000 1.375 596 H HN 0.398 nan 8.280 nan 0.000 0.495 597 L N 1.584 122.760 121.223 -0.079 0.000 1.990 597 L HA -0.194 4.144 4.340 -0.004 0.000 0.213 597 L C 2.071 178.844 176.870 -0.161 0.000 1.072 597 L CA 1.824 56.572 54.840 -0.154 0.000 0.755 597 L CB -0.636 41.219 42.059 -0.340 0.000 0.889 597 L HN 0.218 nan 8.230 nan 0.000 0.432 598 E N -0.564 119.519 120.200 -0.195 0.000 2.058 598 E HA -0.228 4.120 4.350 -0.004 0.000 0.194 598 E C 1.953 178.341 176.600 -0.353 0.000 0.997 598 E CA 1.359 57.634 56.400 -0.209 0.000 0.801 598 E CB -0.289 29.272 29.700 -0.232 0.000 0.746 598 E HN 0.568 nan 8.360 nan 0.000 0.450 599 N N 0.631 119.062 118.700 -0.447 0.000 2.166 599 N HA -0.138 4.600 4.740 -0.004 0.000 0.186 599 N C 1.686 177.036 175.510 -0.266 0.000 1.019 599 N CA 1.231 54.018 53.050 -0.438 0.000 0.856 599 N CB -0.258 37.925 38.487 -0.506 0.000 0.993 599 N HN 0.139 nan 8.380 nan 0.000 0.426 600 A N 1.239 123.941 122.820 -0.197 0.000 1.873 600 A HA -0.023 4.294 4.320 -0.004 0.000 0.215 600 A C 2.339 179.847 177.584 -0.126 0.000 1.186 600 A CA 0.783 52.738 52.037 -0.136 0.000 0.616 600 A CB -0.615 18.326 19.000 -0.099 0.000 0.823 600 A HN 0.183 nan 8.150 nan 0.000 0.442 601 I N -1.028 119.465 120.570 -0.128 0.000 2.286 601 I HA -0.242 3.925 4.170 -0.004 0.000 0.248 601 I C 2.698 178.758 176.117 -0.095 0.000 1.115 601 I CA 1.464 62.701 61.300 -0.105 0.000 1.392 601 I CB -0.271 37.678 38.000 -0.084 0.000 1.065 601 I HN 0.323 nan 8.210 nan 0.000 0.418 602 R N 1.149 121.569 120.500 -0.132 0.000 2.148 602 R HA -0.146 4.192 4.340 -0.004 0.000 0.227 602 R C 2.026 178.260 176.300 -0.109 0.000 1.103 602 R CA 1.191 57.215 56.100 -0.125 0.000 0.983 602 R CB 0.070 30.212 30.300 -0.263 0.000 0.874 602 R HN 0.316 nan 8.270 nan 0.000 0.451 603 K N -0.674 119.656 120.400 -0.116 0.000 2.305 603 K HA -0.080 4.238 4.320 -0.004 0.000 0.199 603 K C 1.511 178.067 176.600 -0.075 0.000 1.047 603 K CA 0.803 57.034 56.287 -0.093 0.000 0.976 603 K CB 0.260 32.704 32.500 -0.095 0.000 0.765 603 K HN 0.010 nan 8.250 nan 0.000 0.474 604 E N 0.380 120.534 120.200 -0.076 0.000 2.216 604 E HA 0.041 4.389 4.350 -0.004 0.000 0.192 604 E C -0.272 176.289 176.600 -0.064 0.000 0.973 604 E CA 0.428 56.788 56.400 -0.067 0.000 0.851 604 E CB 0.428 30.085 29.700 -0.071 0.000 0.804 604 E HN 0.217 nan 8.360 nan 0.000 0.477 605 I N -2.162 118.368 120.570 -0.067 0.000 2.582 605 I HA 0.435 4.602 4.170 -0.004 0.000 0.292 605 I C -0.662 175.422 176.117 -0.056 0.000 1.066 605 I CA -0.989 60.273 61.300 -0.063 0.000 1.053 605 I CB 2.131 40.087 38.000 -0.073 0.000 1.241 605 I HN -0.322 nan 8.210 nan 0.000 0.421 606 R N 3.621 124.087 120.500 -0.056 0.000 2.605 606 R HA 0.169 4.507 4.340 -0.004 0.000 0.271 606 R C 0.866 177.129 176.300 -0.062 0.000 1.418 606 R CA 0.352 56.419 56.100 -0.055 0.000 1.102 606 R CB 0.075 30.341 30.300 -0.056 0.000 1.131 606 R HN 0.983 nan 8.270 nan 0.000 0.554 607 S N 2.112 117.788 115.700 -0.042 0.000 2.341 607 S HA -0.128 4.339 4.470 -0.004 0.000 0.204 607 S C 0.880 175.424 174.600 -0.094 0.000 1.038 607 S CA 0.298 58.471 58.200 -0.046 0.000 1.013 607 S CB 0.057 63.277 63.200 0.034 0.000 0.994 607 S HN 0.620 nan 8.310 nan 0.000 0.430 608 E N 0.699 120.872 120.200 -0.045 0.000 3.904 608 E HA -0.306 4.041 4.350 -0.004 0.000 0.316 608 E C 1.336 177.776 176.600 -0.268 0.000 0.643 608 E CA 1.936 58.274 56.400 -0.102 0.000 1.129 608 E CB -1.436 28.170 29.700 -0.156 0.000 1.635 608 E HN 0.994 nan 8.360 nan 0.000 0.424 609 E N 1.100 121.105 120.200 -0.325 0.000 2.251 609 E HA 0.114 4.462 4.350 -0.004 0.000 0.194 609 E C 0.630 177.189 176.600 -0.068 0.000 0.964 609 E CA -0.090 56.093 56.400 -0.361 0.000 0.868 609 E CB 0.012 29.503 29.700 -0.348 0.000 0.828 609 E HN 0.013 nan 8.360 nan 0.000 0.481 610 K N 1.196 121.521 120.400 -0.124 0.000 2.484 610 K HA 0.039 4.357 4.320 -0.004 0.000 0.280 610 K C -0.749 175.645 176.600 -0.343 0.000 1.013 610 K CA -0.156 55.990 56.287 -0.235 0.000 1.029 610 K CB 0.329 32.648 32.500 -0.302 0.000 0.902 610 K HN 0.044 nan 8.250 nan 0.000 0.481 611 F N 4.264 123.921 119.950 -0.488 0.000 2.404 611 F HA 0.300 4.825 4.527 -0.004 0.000 0.345 611 F C -0.911 174.497 175.800 -0.654 0.000 1.110 611 F CA -0.295 57.431 58.000 -0.457 0.000 1.130 611 F CB 0.465 39.227 39.000 -0.397 0.000 1.129 611 F HN 0.393 nan 8.300 nan 0.000 0.500 612 Y N 4.611 124.334 120.300 -0.961 0.000 2.598 612 Y HA 0.335 4.882 4.550 -0.004 0.000 0.340 612 Y C -0.670 174.665 175.900 -0.941 0.000 1.038 612 Y CA -1.295 56.424 58.100 -0.635 0.000 1.100 612 Y CB 1.077 39.387 38.460 -0.250 0.000 1.281 612 Y HN 0.532 nan 8.280 nan 0.000 0.488 613 F N 4.809 124.658 119.950 -0.170 0.000 2.571 613 F HA 0.137 4.661 4.527 -0.004 0.000 0.390 613 F C -2.084 173.702 175.800 -0.023 0.000 1.043 613 F CA -1.573 56.449 58.000 0.036 0.000 1.164 613 F CB 0.284 39.525 39.000 0.401 0.000 1.049 613 F HN 0.176 nan 8.300 nan 0.000 0.552 614 P HA 0.003 nan 4.420 nan 0.000 0.268 614 P C -0.495 176.933 177.300 0.214 0.000 1.204 614 P CA 0.249 63.337 63.100 -0.020 0.000 0.768 614 P CB 0.409 32.052 31.700 -0.094 0.000 0.842 615 N N 0.802 119.617 118.700 0.192 0.000 2.710 615 N HA -0.247 4.491 4.740 -0.004 0.000 0.249 615 N C 0.447 176.156 175.510 0.332 0.000 1.059 615 N CA 0.434 53.623 53.050 0.231 0.000 0.720 615 N CB -1.833 36.767 38.487 0.188 0.000 0.983 615 N HN 0.443 nan 8.380 nan 0.000 0.544 616 F N 0.826 120.904 119.950 0.213 0.000 2.095 616 F HA -0.200 4.324 4.527 -0.004 0.000 0.298 616 F C 2.069 177.933 175.800 0.107 0.000 1.104 616 F CA 2.047 60.120 58.000 0.121 0.000 1.232 616 F CB 0.104 39.042 39.000 -0.103 0.000 0.987 616 F HN 0.243 nan 8.300 nan 0.000 0.475 617 E N -0.090 120.136 120.200 0.042 0.000 2.046 617 E HA -0.186 4.161 4.350 -0.004 0.000 0.190 617 E C 2.095 178.908 176.600 0.355 0.000 0.982 617 E CA 1.080 57.423 56.400 -0.094 0.000 0.800 617 E CB -0.468 29.001 29.700 -0.384 0.000 0.756 617 E HN 0.391 nan 8.360 nan 0.000 0.449 618 L N 1.694 123.135 121.223 0.363 0.000 2.010 618 L HA -0.241 4.097 4.340 -0.004 0.000 0.219 618 L C 2.226 179.336 176.870 0.399 0.000 1.077 618 L CA 1.693 56.786 54.840 0.420 0.000 0.773 618 L CB -0.677 41.559 42.059 0.294 0.000 0.892 618 L HN 0.215 nan 8.230 nan 0.000 0.436 619 L N -1.350 120.051 121.223 0.297 0.000 2.081 619 L HA -0.309 4.029 4.340 -0.004 0.000 0.212 619 L C 2.362 179.268 176.870 0.059 0.000 1.080 619 L CA 1.908 56.878 54.840 0.217 0.000 0.754 619 L CB -0.430 41.690 42.059 0.102 0.000 0.893 619 L HN 0.475 nan 8.230 nan 0.000 0.433 620 H N -2.103 116.986 119.070 0.031 0.000 2.436 620 H HA -0.095 4.459 4.556 -0.004 0.000 0.294 620 H C 1.664 176.992 175.328 0.000 0.000 1.048 620 H CA 2.146 58.162 56.048 -0.053 0.000 1.353 620 H CB -0.225 29.439 29.762 -0.164 0.000 1.414 620 H HN 0.445 nan 8.280 nan 0.000 0.536 621 W N 0.138 121.599 121.300 0.268 0.000 2.354 621 W HA -0.193 4.465 4.660 -0.004 0.000 0.315 621 W C 2.099 178.688 176.519 0.116 0.000 1.206 621 W CA 0.526 57.982 57.345 0.185 0.000 1.290 621 W CB -0.182 29.383 29.460 0.175 0.000 1.152 621 W HN 0.118 nan 8.180 nan 0.000 0.489 622 M N -1.011 118.786 119.600 0.328 0.000 2.080 622 M HA -0.247 4.231 4.480 -0.004 0.000 0.260 622 M C 1.966 178.314 176.300 0.080 0.000 1.068 622 M CA 1.554 56.940 55.300 0.143 0.000 1.109 622 M CB -1.990 30.643 32.600 0.054 0.000 1.342 622 M HN 0.162 nan 8.290 nan 0.000 0.405 623 Y N 0.527 120.823 120.300 -0.007 0.000 2.181 623 Y HA -0.283 4.265 4.550 -0.005 0.000 0.288 623 Y C 2.635 178.522 175.900 -0.022 0.000 1.146 623 Y CA 2.168 60.240 58.100 -0.046 0.000 1.164 623 Y CB -0.247 38.154 38.460 -0.099 0.000 0.982 623 Y HN 0.202 nan 8.280 nan 0.000 0.515 624 M N 0.400 120.108 119.600 0.181 0.000 2.086 624 M HA -0.172 4.305 4.480 -0.004 0.000 0.261 624 M C 2.288 178.620 176.300 0.053 0.000 1.067 624 M CA 1.825 57.186 55.300 0.102 0.000 1.116 624 M CB -0.602 32.025 32.600 0.044 0.000 1.348 624 M HN 0.151 nan 8.290 nan 0.000 0.407 625 R N -0.431 120.117 120.500 0.080 0.000 2.062 625 R HA -0.111 4.226 4.340 -0.004 0.000 0.229 625 R C 1.558 177.850 176.300 -0.013 0.000 1.128 625 R CA 1.812 57.949 56.100 0.060 0.000 0.960 625 R CB -0.350 30.010 30.300 0.100 0.000 0.855 625 R HN 0.451 nan 8.270 nan 0.000 0.432 626 N N -0.328 118.330 118.700 -0.070 0.000 2.290 626 N HA -0.058 4.679 4.740 -0.004 0.000 0.179 626 N C 1.673 177.078 175.510 -0.176 0.000 1.016 626 N CA 1.022 53.998 53.050 -0.124 0.000 0.871 626 N CB 0.042 38.428 38.487 -0.169 0.000 0.987 626 N HN 0.038 nan 8.380 nan 0.000 0.431 627 V N 0.268 120.011 119.914 -0.285 0.000 2.635 627 V HA 0.058 4.176 4.120 -0.004 0.000 0.233 627 V C 2.046 178.038 176.094 -0.170 0.000 1.097 627 V CA 0.383 62.475 62.300 -0.347 0.000 1.134 627 V CB -0.526 30.790 31.823 -0.845 0.000 0.841 627 V HN 0.031 nan 8.190 nan 0.000 0.496 628 L N -0.024 121.130 121.223 -0.115 0.000 2.017 628 L HA -0.122 4.216 4.340 -0.004 0.000 0.208 628 L C 2.296 179.186 176.870 0.032 0.000 1.073 628 L CA 1.653 56.505 54.840 0.020 0.000 0.745 628 L CB -1.164 40.948 42.059 0.088 0.000 0.894 628 L HN 0.237 nan 8.230 nan 0.000 0.432 629 L N -0.656 120.580 121.223 0.021 0.000 2.042 629 L HA -0.283 4.055 4.340 -0.004 0.000 0.210 629 L C 2.567 179.455 176.870 0.030 0.000 1.076 629 L CA 1.645 56.508 54.840 0.038 0.000 0.749 629 L CB -0.144 41.937 42.059 0.037 0.000 0.893 629 L HN 0.443 nan 8.230 nan 0.000 0.432 630 E N -0.449 119.752 120.200 0.003 0.000 2.077 630 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 630 E C 2.152 178.758 176.600 0.011 0.000 0.989 630 E CA 0.949 57.349 56.400 -0.001 0.000 0.800 630 E CB 0.201 29.886 29.700 -0.025 0.000 0.746 630 E HN 0.263 nan 8.360 nan 0.000 0.452 631 K N 0.441 120.852 120.400 0.017 0.000 2.044 631 K HA -0.174 4.144 4.320 -0.004 0.000 0.210 631 K C 2.188 178.819 176.600 0.052 0.000 1.049 631 K CA 1.234 57.542 56.287 0.035 0.000 0.927 631 K CB -0.410 32.121 32.500 0.053 0.000 0.713 631 K HN 0.324 nan 8.250 nan 0.000 0.443 632 I N 0.595 121.213 120.570 0.079 0.000 2.133 632 I HA -0.249 3.919 4.170 -0.004 0.000 0.238 632 I C 2.294 178.444 176.117 0.055 0.000 1.074 632 I CA 1.297 62.657 61.300 0.100 0.000 1.342 632 I CB -0.768 37.331 38.000 0.165 0.000 1.053 632 I HN 0.123 nan 8.210 nan 0.000 0.404 633 T N 0.518 115.101 114.554 0.048 0.000 2.624 633 T HA -0.263 4.085 4.350 -0.004 0.000 0.268 633 T C 1.754 176.463 174.700 0.015 0.000 1.041 633 T CA 1.919 64.037 62.100 0.030 0.000 1.159 633 T CB -0.375 68.507 68.868 0.024 0.000 0.863 633 T HN 0.424 nan 8.240 nan 0.000 0.434 634 E N 0.738 120.946 120.200 0.012 0.000 2.072 634 E HA -0.020 4.328 4.350 -0.004 0.000 0.191 634 E C 2.560 179.159 176.600 -0.003 0.000 0.985 634 E CA 0.908 57.310 56.400 0.003 0.000 0.801 634 E CB -0.234 29.468 29.700 0.003 0.000 0.750 634 E HN 0.483 nan 8.360 nan 0.000 0.452 635 A N 1.596 124.415 122.820 -0.002 0.000 2.019 635 A HA -0.194 4.123 4.320 -0.004 0.000 0.219 635 A C 1.759 179.322 177.584 -0.035 0.000 1.164 635 A CA 1.312 53.336 52.037 -0.021 0.000 0.644 635 A CB -0.327 18.657 19.000 -0.026 0.000 0.805 635 A HN 0.127 nan 8.150 nan 0.000 0.449 636 N N -0.134 118.552 118.700 -0.023 0.000 2.207 636 N HA -0.101 4.637 4.740 -0.004 0.000 0.182 636 N C 1.757 177.256 175.510 -0.019 0.000 1.020 636 N CA 1.243 54.278 53.050 -0.025 0.000 0.858 636 N CB -0.518 37.963 38.487 -0.009 0.000 0.991 636 N HN 0.628 nan 8.380 nan 0.000 0.427 637 Q N 0.406 120.199 119.800 -0.011 0.000 2.308 637 Q HA -0.164 4.174 4.340 -0.004 0.000 0.209 637 Q C 0.632 176.624 176.000 -0.013 0.000 0.985 637 Q CA 1.196 56.994 55.803 -0.009 0.000 0.881 637 Q CB -0.058 28.677 28.738 -0.005 0.000 0.917 637 Q HN 0.671 nan 8.270 nan 0.000 0.443 638 E N -1.545 118.644 120.200 -0.018 0.000 2.538 638 E HA 0.249 4.597 4.350 -0.004 0.000 0.207 638 E C 0.677 177.261 176.600 -0.027 0.000 1.002 638 E CA 0.230 56.618 56.400 -0.020 0.000 0.952 638 E CB 0.609 30.298 29.700 -0.018 0.000 1.031 638 E HN 0.191 nan 8.360 nan 0.000 0.476 639 G N 1.433 110.214 108.800 -0.032 0.000 2.249 639 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.273 639 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.273 639 G C 0.062 174.930 174.900 -0.053 0.000 1.036 639 G CA 0.600 45.676 45.100 -0.041 0.000 0.824 639 G HN 0.297 nan 8.290 nan 0.000 0.504 640 S N -0.201 115.464 115.700 -0.059 0.000 2.565 640 S HA 0.396 4.864 4.470 -0.004 0.000 0.274 640 S C 0.169 174.702 174.600 -0.112 0.000 1.309 640 S CA -0.147 58.011 58.200 -0.070 0.000 1.043 640 S CB 1.303 64.469 63.200 -0.056 0.000 0.939 640 S HN 0.424 nan 8.310 nan 0.000 0.504 641 D N 2.929 123.259 120.400 -0.118 0.000 2.441 641 D HA 0.189 4.827 4.640 -0.004 0.000 0.221 641 D C 1.099 177.287 176.300 -0.186 0.000 1.156 641 D CA -0.174 53.723 54.000 -0.172 0.000 0.896 641 D CB 0.196 40.916 40.800 -0.133 0.000 1.028 641 D HN 0.450 nan 8.370 nan 0.000 0.509 642 M N 2.096 121.536 119.600 -0.267 0.000 2.331 642 M HA -0.223 4.254 4.480 -0.004 0.000 0.260 642 M C 1.676 177.902 176.300 -0.123 0.000 1.072 642 M CA 1.255 56.441 55.300 -0.191 0.000 1.065 642 M CB -0.049 32.416 32.600 -0.224 0.000 1.392 642 M HN 0.290 nan 8.290 nan 0.000 0.427 643 R N 0.133 120.528 120.500 -0.175 0.000 2.152 643 R HA -0.102 4.236 4.340 -0.004 0.000 0.232 643 R C 2.069 178.354 176.300 -0.025 0.000 1.117 643 R CA 0.981 57.044 56.100 -0.063 0.000 0.981 643 R CB -0.206 30.053 30.300 -0.069 0.000 0.870 643 R HN 0.453 nan 8.270 nan 0.000 0.451 644 E N 0.544 120.717 120.200 -0.045 0.000 2.005 644 E HA -0.202 4.145 4.350 -0.004 0.000 0.198 644 E C 1.368 177.964 176.600 -0.007 0.000 1.010 644 E CA 1.194 57.579 56.400 -0.026 0.000 0.825 644 E CB -0.013 29.666 29.700 -0.035 0.000 0.769 644 E HN 0.331 nan 8.360 nan 0.000 0.456 645 Q N -0.561 119.237 119.800 -0.005 0.000 2.171 645 Q HA 0.178 4.516 4.340 -0.004 0.000 0.218 645 Q C 0.008 176.024 176.000 0.027 0.000 0.822 645 Q CA 0.148 55.957 55.803 0.010 0.000 0.987 645 Q CB 1.391 30.131 28.738 0.004 0.000 1.144 645 Q HN 0.331 nan 8.270 nan 0.000 0.494 646 E N -0.184 120.037 120.200 0.036 0.000 3.586 646 E HA 0.122 4.469 4.350 -0.004 0.000 0.175 646 E C 0.639 177.310 176.600 0.118 0.000 0.980 646 E CA -0.036 56.406 56.400 0.070 0.000 1.391 646 E CB 0.756 30.496 29.700 0.067 0.000 1.101 646 E HN 0.013 nan 8.360 nan 0.000 0.440 647 K N 1.325 121.789 120.400 0.107 0.000 2.009 647 K HA -0.206 4.111 4.320 -0.004 0.000 0.210 647 K C 1.634 178.342 176.600 0.180 0.000 1.049 647 K CA 2.299 58.682 56.287 0.160 0.000 0.929 647 K CB 0.032 32.600 32.500 0.113 0.000 0.714 647 K HN 0.217 nan 8.250 nan 0.000 0.440 648 N N 0.843 119.617 118.700 0.124 0.000 2.091 648 N HA -0.227 4.511 4.740 -0.004 0.000 0.193 648 N C 1.595 177.177 175.510 0.121 0.000 1.021 648 N CA 1.801 54.916 53.050 0.109 0.000 0.862 648 N CB -0.362 38.182 38.487 0.095 0.000 1.018 648 N HN 0.121 nan 8.380 nan 0.000 0.429 649 I N -0.526 120.132 120.570 0.147 0.000 2.353 649 I HA -0.171 3.997 4.170 -0.004 0.000 0.248 649 I C 2.166 178.400 176.117 0.194 0.000 1.119 649 I CA 0.867 62.261 61.300 0.156 0.000 1.417 649 I CB -1.363 36.729 38.000 0.153 0.000 1.078 649 I HN 0.501 nan 8.210 nan 0.000 0.421 650 W N 2.539 123.855 121.300 0.025 0.000 2.379 650 W HA -0.266 4.392 4.660 -0.004 0.000 0.307 650 W C 2.549 179.074 176.519 0.010 0.000 1.200 650 W CA 2.281 59.635 57.345 0.015 0.000 1.297 650 W CB -0.096 29.371 29.460 0.011 0.000 1.140 650 W HN 0.291 nan 8.180 nan 0.000 0.507 651 T N -0.974 113.559 114.554 -0.035 0.000 2.821 651 T HA -0.082 4.266 4.350 -0.004 0.000 0.267 651 T C 1.973 176.575 174.700 -0.164 0.000 1.046 651 T CA 1.571 63.572 62.100 -0.165 0.000 1.139 651 T CB -0.779 68.076 68.868 -0.021 0.000 0.871 651 T HN 0.101 nan 8.240 nan 0.000 0.454 652 A N 1.491 124.266 122.820 -0.074 0.000 1.969 652 A HA 0.044 4.361 4.320 -0.004 0.000 0.218 652 A C 2.664 180.180 177.584 -0.114 0.000 1.169 652 A CA 1.740 53.739 52.037 -0.065 0.000 0.635 652 A CB -0.889 18.117 19.000 0.010 0.000 0.810 652 A HN 0.567 nan 8.150 nan 0.000 0.445 653 S N -0.127 115.485 115.700 -0.147 0.000 2.371 653 S HA -0.165 4.302 4.470 -0.004 0.000 0.224 653 S C 2.080 176.504 174.600 -0.292 0.000 1.029 653 S CA 1.415 59.508 58.200 -0.179 0.000 0.978 653 S CB -0.304 62.812 63.200 -0.140 0.000 0.833 653 S HN 0.732 nan 8.310 nan 0.000 0.466 654 Q N 0.747 120.283 119.800 -0.440 0.000 2.046 654 Q HA -0.004 4.334 4.340 -0.004 0.000 0.200 654 Q C 2.161 177.992 176.000 -0.282 0.000 0.975 654 Q CA 1.206 56.757 55.803 -0.420 0.000 0.836 654 Q CB -0.419 28.001 28.738 -0.530 0.000 0.896 654 Q HN 0.481 nan 8.270 nan 0.000 0.428 655 I N 0.601 121.026 120.570 -0.242 0.000 2.127 655 I HA -0.339 3.828 4.170 -0.004 0.000 0.241 655 I C 2.626 178.605 176.117 -0.230 0.000 1.075 655 I CA 1.347 62.532 61.300 -0.193 0.000 1.334 655 I CB -0.269 37.642 38.000 -0.149 0.000 1.040 655 I HN 0.324 nan 8.210 nan 0.000 0.405 656 M N 0.751 120.208 119.600 -0.237 0.000 2.117 656 M HA -0.265 4.213 4.480 -0.004 0.000 0.262 656 M C 2.398 178.463 176.300 -0.392 0.000 1.065 656 M CA 1.824 56.944 55.300 -0.301 0.000 1.114 656 M CB -0.161 32.315 32.600 -0.207 0.000 1.361 656 M HN 0.081 nan 8.290 nan 0.000 0.408 657 K N 0.194 120.407 120.400 -0.310 0.000 2.026 657 K HA -0.173 4.144 4.320 -0.004 0.000 0.208 657 K C 1.825 178.235 176.600 -0.317 0.000 1.048 657 K CA 1.643 57.748 56.287 -0.302 0.000 0.929 657 K CB -0.291 32.079 32.500 -0.217 0.000 0.713 657 K HN 0.410 nan 8.250 nan 0.000 0.439 658 A N 1.239 123.898 122.820 -0.269 0.000 1.917 658 A HA -0.250 4.068 4.320 -0.004 0.000 0.219 658 A C 2.022 179.424 177.584 -0.303 0.000 1.182 658 A CA 2.169 54.069 52.037 -0.227 0.000 0.633 658 A CB -0.725 18.172 19.000 -0.171 0.000 0.819 658 A HN 0.564 nan 8.150 nan 0.000 0.448 659 E N -0.314 119.635 120.200 -0.418 0.000 2.077 659 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 659 E C 1.955 177.884 176.600 -1.119 0.000 0.989 659 E CA 1.748 57.781 56.400 -0.613 0.000 0.800 659 E CB -0.354 28.968 29.700 -0.631 0.000 0.746 659 E HN 0.652 nan 8.360 nan 0.000 0.452 660 M N 0.087 119.027 119.600 -1.100 0.000 2.229 660 M HA -0.089 4.388 4.480 -0.004 0.000 0.264 660 M C 1.929 178.005 176.300 -0.374 0.000 1.063 660 M CA 1.103 55.778 55.300 -1.042 0.000 1.114 660 M CB -0.062 31.930 32.600 -1.013 0.000 1.387 660 M HN 0.015 nan 8.290 nan 0.000 0.420 661 E N 0.307 120.345 120.200 -0.270 0.000 2.118 661 E HA -0.223 4.124 4.350 -0.004 0.000 0.195 661 E C 1.963 178.554 176.600 -0.015 0.000 0.992 661 E CA 1.177 57.531 56.400 -0.077 0.000 0.804 661 E CB -0.395 29.255 29.700 -0.083 0.000 0.741 661 E HN 0.515 nan 8.360 nan 0.000 0.458 662 R N 0.043 120.492 120.500 -0.085 0.000 2.092 662 R HA -0.137 4.200 4.340 -0.004 0.000 0.231 662 R C 2.008 178.446 176.300 0.230 0.000 1.119 662 R CA 1.308 57.428 56.100 0.033 0.000 0.970 662 R CB -0.124 30.180 30.300 0.006 0.000 0.864 662 R HN 0.138 nan 8.270 nan 0.000 0.440 663 W N 0.423 121.786 121.300 0.105 0.000 2.388 663 W HA -0.061 4.596 4.660 -0.004 0.000 0.294 663 W C 2.051 178.692 176.519 0.203 0.000 1.212 663 W CA 0.270 57.719 57.345 0.174 0.000 1.271 663 W CB -0.802 28.799 29.460 0.235 0.000 1.126 663 W HN 0.118 nan 8.180 nan 0.000 0.535 664 M N 0.063 119.928 119.600 0.442 0.000 2.065 664 M HA -0.210 4.267 4.480 -0.004 0.000 0.259 664 M C 1.725 178.148 176.300 0.204 0.000 1.069 664 M CA 2.110 57.606 55.300 0.327 0.000 1.110 664 M CB -1.523 31.249 32.600 0.286 0.000 1.328 664 M HN -0.049 nan 8.290 nan 0.000 0.405 665 D N -0.082 120.415 120.400 0.162 0.000 2.123 665 D HA -0.187 4.451 4.640 -0.004 0.000 0.196 665 D C 2.090 178.454 176.300 0.107 0.000 0.992 665 D CA 1.272 55.337 54.000 0.109 0.000 0.833 665 D CB -0.110 40.737 40.800 0.079 0.000 0.954 665 D HN 0.189 nan 8.370 nan 0.000 0.455 666 R N 0.430 121.014 120.500 0.140 0.000 2.105 666 R HA -0.174 4.164 4.340 -0.004 0.000 0.239 666 R C 2.064 178.424 176.300 0.099 0.000 1.135 666 R CA 1.606 57.777 56.100 0.117 0.000 0.967 666 R CB -0.192 30.200 30.300 0.153 0.000 0.861 666 R HN 0.283 nan 8.270 nan 0.000 0.442 667 E N 0.030 120.306 120.200 0.127 0.000 2.285 667 E HA -0.094 4.253 4.350 -0.004 0.000 0.194 667 E C 1.929 178.568 176.600 0.066 0.000 0.997 667 E CA 0.475 56.932 56.400 0.096 0.000 0.845 667 E CB 0.127 29.898 29.700 0.119 0.000 0.782 667 E HN 0.385 nan 8.360 nan 0.000 0.491 668 L N -0.059 121.205 121.223 0.069 0.000 2.034 668 L HA -0.048 4.290 4.340 -0.004 0.000 0.203 668 L C 2.618 179.510 176.870 0.037 0.000 1.074 668 L CA 0.944 55.813 54.840 0.049 0.000 0.748 668 L CB -0.474 41.615 42.059 0.050 0.000 0.905 668 L HN -0.005 nan 8.230 nan 0.000 0.439 669 R N 0.458 120.981 120.500 0.039 0.000 2.096 669 R HA -0.085 4.252 4.340 -0.004 0.000 0.235 669 R C 1.889 178.202 176.300 0.022 0.000 1.127 669 R CA 1.203 57.319 56.100 0.027 0.000 0.968 669 R CB -0.261 30.055 30.300 0.027 0.000 0.861 669 R HN 0.379 nan 8.270 nan 0.000 0.440 670 L N -0.970 120.269 121.223 0.026 0.000 2.701 670 L HA 0.332 4.670 4.340 -0.004 0.000 0.238 670 L C 0.714 177.594 176.870 0.017 0.000 1.106 670 L CA 0.043 54.894 54.840 0.018 0.000 0.898 670 L CB 0.416 42.484 42.059 0.015 0.000 1.188 670 L HN 0.334 nan 8.230 nan 0.000 0.508 671 G N 1.003 109.817 108.800 0.023 0.000 2.746 671 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.685 671 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.685 671 G C -2.837 172.076 174.900 0.022 0.000 1.350 671 G CA -1.154 43.958 45.100 0.019 0.000 0.837 671 G HN -0.068 nan 8.290 nan 0.000 0.564 672 P HA 0.330 nan 4.420 nan 0.000 0.271 672 P C 0.241 177.548 177.300 0.011 0.000 1.238 672 P CA 0.038 63.147 63.100 0.015 0.000 0.794 672 P CB 0.530 32.232 31.700 0.002 0.000 0.959 673 E N 0.143 120.349 120.200 0.011 0.000 2.280 673 E HA 0.144 4.492 4.350 -0.004 0.000 0.261 673 E C 0.968 177.571 176.600 0.005 0.000 1.088 673 E CA -0.267 56.136 56.400 0.004 0.000 0.915 673 E CB 0.525 30.225 29.700 0.000 0.000 1.141 673 E HN 0.169 nan 8.360 nan 0.000 0.433 674 K N 0.593 120.995 120.400 0.003 0.000 2.148 674 K HA -0.064 4.254 4.320 -0.004 0.000 0.204 674 K C 1.280 177.889 176.600 0.015 0.000 1.050 674 K CA 1.243 57.535 56.287 0.008 0.000 0.942 674 K CB -0.085 32.419 32.500 0.008 0.000 0.724 674 K HN 0.439 nan 8.250 nan 0.000 0.446 675 N N 0.859 119.569 118.700 0.017 0.000 2.309 675 N HA -0.100 4.638 4.740 -0.004 0.000 0.182 675 N C 1.159 176.689 175.510 0.033 0.000 1.018 675 N CA 0.355 53.422 53.050 0.028 0.000 0.876 675 N CB -0.143 38.364 38.487 0.033 0.000 0.972 675 N HN 0.140 nan 8.380 nan 0.000 0.434 676 A N 1.882 124.716 122.820 0.023 0.000 5.324 676 A HA -0.361 3.957 4.320 -0.004 0.000 0.337 676 A C 1.154 178.754 177.584 0.027 0.000 1.730 676 A CA 1.674 53.721 52.037 0.016 0.000 0.711 676 A CB -1.289 17.718 19.000 0.012 0.000 1.434 676 A HN 0.287 nan 8.150 nan 0.000 0.400 677 I N -3.741 116.846 120.570 0.027 0.000 3.948 677 I HA -0.233 3.935 4.170 -0.004 0.000 0.138 677 I C 0.505 176.636 176.117 0.025 0.000 0.375 677 I CA 1.811 63.135 61.300 0.040 0.000 1.240 677 I CB -1.245 36.801 38.000 0.076 0.000 1.093 677 I HN 0.722 nan 8.210 nan 0.000 0.205 678 L N 3.104 124.318 121.223 -0.015 0.000 2.356 678 L HA 0.453 4.791 4.340 -0.004 0.000 0.277 678 L C -2.205 174.585 176.870 -0.133 0.000 0.996 678 L CA -1.181 53.609 54.840 -0.082 0.000 0.822 678 L CB 2.447 44.406 42.059 -0.168 0.000 1.256 678 L HN -0.206 nan 8.230 nan 0.000 0.413 679 P HA 0.162 nan 4.420 nan 0.000 0.276 679 P C 0.674 177.893 177.300 -0.135 0.000 1.235 679 P CA -0.206 62.837 63.100 -0.096 0.000 0.772 679 P CB 0.951 32.612 31.700 -0.064 0.000 0.871 680 T N 1.333 115.824 114.554 -0.106 0.000 2.714 680 T HA -0.259 4.089 4.350 -0.004 0.000 0.268 680 T C 1.377 176.012 174.700 -0.109 0.000 1.036 680 T CA 2.305 64.340 62.100 -0.108 0.000 1.148 680 T CB -0.599 68.239 68.868 -0.051 0.000 0.856 680 T HN 0.562 nan 8.240 nan 0.000 0.462 681 D N 0.826 121.178 120.400 -0.079 0.000 2.078 681 D HA -0.118 4.520 4.640 -0.004 0.000 0.193 681 D C 1.844 178.096 176.300 -0.080 0.000 0.990 681 D CA 1.311 55.275 54.000 -0.060 0.000 0.827 681 D CB -0.357 40.419 40.800 -0.038 0.000 0.975 681 D HN 0.175 nan 8.370 nan 0.000 0.451 682 D N 0.018 120.359 120.400 -0.098 0.000 2.133 682 D HA -0.173 4.465 4.640 -0.004 0.000 0.192 682 D C 2.038 178.234 176.300 -0.173 0.000 1.001 682 D CA 1.028 54.964 54.000 -0.106 0.000 0.844 682 D CB -0.189 40.547 40.800 -0.106 0.000 0.944 682 D HN 0.322 nan 8.370 nan 0.000 0.447 683 K N 0.155 120.350 120.400 -0.341 0.000 2.063 683 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 683 K C 1.980 178.440 176.600 -0.234 0.000 1.048 683 K CA 0.957 56.858 56.287 -0.644 0.000 0.928 683 K CB -0.128 31.833 32.500 -0.899 0.000 0.713 683 K HN 0.192 nan 8.250 nan 0.000 0.442 684 N N 0.857 119.496 118.700 -0.102 0.000 2.135 684 N HA -0.143 4.595 4.740 -0.004 0.000 0.186 684 N C 1.506 177.041 175.510 0.041 0.000 1.027 684 N CA 1.018 54.074 53.050 0.011 0.000 0.849 684 N CB 0.167 38.657 38.487 0.006 0.000 1.002 684 N HN 0.123 nan 8.380 nan 0.000 0.425 685 K N 0.752 121.161 120.400 0.014 0.000 2.074 685 K HA -0.138 4.180 4.320 -0.004 0.000 0.209 685 K C 2.136 178.776 176.600 0.067 0.000 1.048 685 K CA 1.114 57.420 56.287 0.032 0.000 0.926 685 K CB -0.125 32.383 32.500 0.013 0.000 0.713 685 K HN 0.281 nan 8.250 nan 0.000 0.444 686 I N 0.609 121.235 120.570 0.094 0.000 2.142 686 I HA -0.314 3.853 4.170 -0.004 0.000 0.240 686 I C 2.524 178.765 176.117 0.206 0.000 1.078 686 I CA 1.033 62.440 61.300 0.177 0.000 1.343 686 I CB -0.248 37.936 38.000 0.306 0.000 1.046 686 I HN 0.207 nan 8.210 nan 0.000 0.405 687 M N 0.453 120.211 119.600 0.262 0.000 2.065 687 M HA -0.214 4.264 4.480 -0.004 0.000 0.259 687 M C 2.464 178.837 176.300 0.120 0.000 1.069 687 M CA 1.987 57.416 55.300 0.215 0.000 1.110 687 M CB -1.037 31.708 32.600 0.241 0.000 1.328 687 M HN 0.178 nan 8.290 nan 0.000 0.405 688 I N -0.815 119.814 120.570 0.098 0.000 2.113 688 I HA -0.376 3.792 4.170 -0.004 0.000 0.242 688 I C 2.675 178.830 176.117 0.063 0.000 1.064 688 I CA 1.767 63.108 61.300 0.068 0.000 1.320 688 I CB -0.686 37.346 38.000 0.054 0.000 1.028 688 I HN 0.323 nan 8.210 nan 0.000 0.406 689 S N 0.128 115.869 115.700 0.068 0.000 2.382 689 S HA -0.131 4.337 4.470 -0.004 0.000 0.228 689 S C 2.055 176.693 174.600 0.064 0.000 1.027 689 S CA 1.320 59.556 58.200 0.060 0.000 0.991 689 S CB -0.213 63.023 63.200 0.059 0.000 0.823 689 S HN 0.238 nan 8.310 nan 0.000 0.469 690 V N 2.322 122.280 119.914 0.074 0.000 2.307 690 V HA -0.124 3.993 4.120 -0.004 0.000 0.245 690 V C 2.639 178.767 176.094 0.057 0.000 1.045 690 V CA 1.892 64.231 62.300 0.064 0.000 1.024 690 V CB -0.653 31.203 31.823 0.055 0.000 0.651 690 V HN 0.460 nan 8.190 nan 0.000 0.449 691 R N 0.212 120.743 120.500 0.052 0.000 2.083 691 R HA -0.240 4.097 4.340 -0.004 0.000 0.237 691 R C 2.410 178.745 176.300 0.058 0.000 1.137 691 R CA 1.914 58.042 56.100 0.047 0.000 0.951 691 R CB -0.482 29.844 30.300 0.042 0.000 0.851 691 R HN 0.471 nan 8.270 nan 0.000 0.434 692 K N 0.669 121.102 120.400 0.055 0.000 2.020 692 K HA -0.217 4.101 4.320 -0.004 0.000 0.212 692 K C 2.180 178.818 176.600 0.062 0.000 1.050 692 K CA 1.581 57.900 56.287 0.052 0.000 0.929 692 K CB 0.116 32.643 32.500 0.045 0.000 0.714 692 K HN 0.064 nan 8.250 nan 0.000 0.443 693 Q N 0.394 120.238 119.800 0.072 0.000 2.123 693 Q HA -0.056 4.282 4.340 -0.004 0.000 0.199 693 Q C 2.201 178.282 176.000 0.134 0.000 0.966 693 Q CA 1.136 56.991 55.803 0.085 0.000 0.845 693 Q CB -0.112 28.677 28.738 0.085 0.000 0.907 693 Q HN 0.454 nan 8.270 nan 0.000 0.439 694 I N 0.744 121.414 120.570 0.167 0.000 2.493 694 I HA -0.246 3.922 4.170 -0.004 0.000 0.254 694 I C 2.183 178.448 176.117 0.246 0.000 1.160 694 I CA 0.845 62.316 61.300 0.284 0.000 1.445 694 I CB 0.037 38.138 38.000 0.168 0.000 1.086 694 I HN 0.138 nan 8.210 nan 0.000 0.433 695 E N 1.315 121.597 120.200 0.136 0.000 2.046 695 E HA -0.144 4.204 4.350 -0.004 0.000 0.190 695 E C 2.089 178.732 176.600 0.070 0.000 0.982 695 E CA 1.305 57.764 56.400 0.098 0.000 0.800 695 E CB -0.170 29.569 29.700 0.065 0.000 0.756 695 E HN 0.374 nan 8.360 nan 0.000 0.449 696 I N 0.531 121.134 120.570 0.054 0.000 2.151 696 I HA -0.319 3.848 4.170 -0.004 0.000 0.243 696 I C 2.435 178.546 176.117 -0.010 0.000 1.080 696 I CA 1.545 62.858 61.300 0.021 0.000 1.339 696 I CB -0.277 37.734 38.000 0.019 0.000 1.039 696 I HN 0.209 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