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 2zv9_1_A DATA FIRST_RESID 238 DATA SEQUENCE PAWEIPRESI KLVKKLGAGQ FGEVWMGYYN NSTKVAVKTL KPGTMSVQAF DATA SEQUENCE LEEANLMKTL QHDKLVRLYA VVTKEEPIYI ITEFMAKGSL LDFLKSDEGG DATA SEQUENCE KVLLPKLIDF SAQIAEGMAY IERKNYIHRD LRAANVLVSE SLMCKIADFG DATA SEQUENCE LARVIXXXXX XXXEGAKFPI KWTAPEAINF GCFTIKSNVW SFGILLYEIV DATA SEQUENCE TYGKIPYPGR TNADVMSALS QGYRMPRMEN CPDELYDIMK MCWKEKAEER DATA SEQUENCE PTFDYLQSVL DDFY 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.320 177.300 0.032 0.000 1.155 238 P CA 0.000 63.160 63.100 0.099 0.000 0.800 238 P CB 0.000 31.801 31.700 0.168 0.000 0.726 239 A N -0.787 121.973 122.820 -0.099 0.000 3.197 239 A HA 0.493 4.823 4.320 0.016 0.000 0.263 239 A C -0.067 177.190 177.584 -0.545 0.000 1.524 239 A CA -0.177 51.688 52.037 -0.287 0.000 1.176 239 A CB -1.468 17.311 19.000 -0.369 0.000 1.096 239 A HN 0.453 nan 8.150 nan 0.000 0.655 240 W N -1.301 120.009 121.300 0.016 0.000 2.340 240 W HA 0.251 4.919 4.660 0.013 0.000 0.250 240 W C 0.529 177.071 176.519 0.037 0.000 0.952 240 W CA -0.258 57.099 57.345 0.020 0.000 1.219 240 W CB 0.497 29.968 29.460 0.018 0.000 0.921 240 W HN 0.421 nan 8.180 nan 0.000 0.603 241 E N 3.138 123.474 120.200 0.227 0.000 2.344 241 E HA 0.327 4.686 4.350 0.016 0.000 0.270 241 E C -0.242 176.437 176.600 0.133 0.000 1.021 241 E CA 0.066 56.563 56.400 0.162 0.000 0.887 241 E CB 0.223 29.994 29.700 0.118 0.000 0.997 241 E HN 0.275 nan 8.360 nan 0.000 0.429 242 I N 1.292 121.953 120.570 0.151 0.000 2.730 242 I HA 0.648 4.828 4.170 0.016 0.000 0.298 242 I C -2.434 173.766 176.117 0.139 0.000 1.089 242 I CA -2.906 58.492 61.300 0.162 0.000 1.041 242 I CB 2.359 40.506 38.000 0.246 0.000 1.235 242 I HN 0.325 nan 8.210 nan 0.000 0.423 243 P HA 0.126 nan 4.420 nan 0.000 0.271 243 P C 0.343 177.701 177.300 0.097 0.000 1.220 243 P CA -0.062 63.086 63.100 0.081 0.000 0.768 243 P CB 1.376 33.110 31.700 0.056 0.000 0.848 244 R N 3.339 123.883 120.500 0.074 0.000 2.191 244 R HA -0.338 4.012 4.340 0.016 0.000 0.248 244 R C 2.333 178.693 176.300 0.099 0.000 1.127 244 R CA 3.270 59.425 56.100 0.092 0.000 0.943 244 R CB -1.238 29.078 30.300 0.026 0.000 0.891 244 R HN 0.603 nan 8.270 nan 0.000 0.439 245 E N -0.111 120.121 120.200 0.054 0.000 2.257 245 E HA -0.349 4.011 4.350 0.016 0.000 0.229 245 E C 1.615 178.235 176.600 0.033 0.000 1.089 245 E CA 2.376 58.795 56.400 0.033 0.000 0.947 245 E CB -1.492 28.215 29.700 0.012 0.000 0.808 245 E HN 0.756 nan 8.360 nan 0.000 0.471 246 S N -0.778 114.947 115.700 0.041 0.000 2.720 246 S HA 0.328 4.808 4.470 0.016 0.000 0.222 246 S C 0.488 175.112 174.600 0.040 0.000 0.958 246 S CA 0.068 58.251 58.200 -0.028 0.000 0.943 246 S CB -0.148 63.012 63.200 -0.066 0.000 0.779 246 S HN 0.419 nan 8.310 nan 0.000 0.526 247 I N 1.670 122.306 120.570 0.111 0.000 2.447 247 I HA 0.494 4.674 4.170 0.016 0.000 0.287 247 I C -0.034 176.132 176.117 0.082 0.000 1.023 247 I CA -0.510 60.875 61.300 0.142 0.000 1.083 247 I CB 1.635 39.755 38.000 0.201 0.000 1.245 247 I HN 0.223 nan 8.210 nan 0.000 0.434 248 K N 6.517 126.964 120.400 0.078 0.000 2.339 248 K HA 0.647 4.977 4.320 0.016 0.000 0.264 248 K C -1.000 175.607 176.600 0.012 0.000 0.986 248 K CA -0.589 55.730 56.287 0.053 0.000 0.866 248 K CB 1.191 33.754 32.500 0.105 0.000 1.103 248 K HN 0.446 nan 8.250 nan 0.000 0.441 249 L N 3.474 124.640 121.223 -0.095 0.000 2.283 249 L HA 0.231 4.581 4.340 0.016 0.000 0.287 249 L C 1.425 178.332 176.870 0.061 0.000 1.073 249 L CA 0.041 54.800 54.840 -0.135 0.000 0.822 249 L CB 1.217 42.911 42.059 -0.608 0.000 1.186 249 L HN 0.608 nan 8.230 nan 0.000 0.436 250 V N 2.068 122.125 119.914 0.239 0.000 2.391 250 V HA 0.125 4.255 4.120 0.016 0.000 0.237 250 V C 0.691 177.043 176.094 0.430 0.000 1.046 250 V CA 0.513 62.973 62.300 0.267 0.000 1.053 250 V CB -0.093 31.824 31.823 0.157 0.000 0.704 250 V HN 0.728 nan 8.190 nan 0.000 0.475 251 K N 1.188 121.762 120.400 0.290 0.000 2.397 251 K HA 0.336 4.666 4.320 0.016 0.000 0.253 251 K C -0.574 175.688 176.600 -0.563 0.000 0.932 251 K CA -0.645 55.598 56.287 -0.075 0.000 0.795 251 K CB 1.940 34.396 32.500 -0.074 0.000 1.159 251 K HN 0.100 nan 8.250 nan 0.000 0.424 252 K N 4.176 123.765 120.400 -1.351 0.000 2.382 252 K HA 0.081 4.411 4.320 0.016 0.000 0.275 252 K C 0.221 176.436 176.600 -0.640 0.000 1.009 252 K CA 0.119 55.463 56.287 -1.572 0.000 0.970 252 K CB 0.520 32.220 32.500 -1.333 0.000 0.934 252 K HN 0.650 nan 8.250 nan 0.000 0.479 253 L N 1.729 122.682 121.223 -0.450 0.000 2.803 253 L HA 0.337 4.687 4.340 0.016 0.000 0.246 253 L C 0.666 177.457 176.870 -0.130 0.000 1.100 253 L CA -0.200 54.527 54.840 -0.189 0.000 0.919 253 L CB 1.185 43.206 42.059 -0.062 0.000 1.285 253 L HN 0.819 nan 8.230 nan 0.000 0.522 254 G N 0.488 109.203 108.800 -0.142 0.000 2.657 254 G HA2 0.561 4.531 3.960 0.016 0.000 0.303 254 G HA3 0.561 4.531 3.960 0.016 0.000 0.303 254 G C -1.606 173.278 174.900 -0.027 0.000 1.457 254 G CA -0.048 45.012 45.100 -0.066 0.000 0.982 254 G HN 0.010 nan 8.290 nan 0.000 0.583 255 A N 0.600 123.416 122.820 -0.008 0.000 2.309 255 A HA 0.967 5.297 4.320 0.016 0.000 0.298 255 A C 0.759 178.382 177.584 0.063 0.000 1.165 255 A CA 0.243 52.302 52.037 0.036 0.000 0.821 255 A CB 1.295 20.312 19.000 0.027 0.000 1.102 255 A HN 1.848 nan 8.150 nan 0.000 0.500 256 G N -1.308 107.554 108.800 0.104 0.000 2.788 256 G HA2 0.530 4.500 3.960 0.016 0.000 0.293 256 G HA3 0.530 4.500 3.960 0.016 0.000 0.293 256 G C 0.293 175.277 174.900 0.139 0.000 1.305 256 G CA 0.437 45.626 45.100 0.148 0.000 1.005 256 G HN 1.097 nan 8.290 nan 0.000 0.496 257 Q N -1.002 118.905 119.800 0.178 0.000 2.365 257 Q HA 0.431 4.780 4.340 0.016 0.000 0.203 257 Q C 1.011 176.887 176.000 -0.207 0.000 0.929 257 Q CA 0.698 56.497 55.803 -0.005 0.000 0.948 257 Q CB -0.553 28.153 28.738 -0.053 0.000 1.043 257 Q HN 0.599 nan 8.270 nan 0.000 0.505 258 F N -2.089 117.884 119.950 0.039 0.000 2.729 258 F HA 0.539 5.076 4.527 0.017 0.000 0.304 258 F C 1.298 177.125 175.800 0.044 0.000 1.008 258 F CA 0.341 58.370 58.000 0.048 0.000 1.188 258 F CB 1.808 40.856 39.000 0.080 0.000 0.980 258 F HN 0.448 nan 8.300 nan 0.000 0.627 259 G N -0.166 108.779 108.800 0.243 0.000 2.340 259 G HA2 0.409 4.379 3.960 0.016 0.000 0.299 259 G HA3 0.409 4.379 3.960 0.016 0.000 0.299 259 G C -1.769 173.243 174.900 0.186 0.000 1.291 259 G CA -0.829 44.376 45.100 0.176 0.000 0.841 259 G HN -0.070 nan 8.290 nan 0.000 0.500 260 E N -1.431 118.898 120.200 0.215 0.000 2.249 260 E HA 0.652 5.012 4.350 0.016 0.000 0.263 260 E C -1.048 175.705 176.600 0.254 0.000 0.950 260 E CA -0.911 55.630 56.400 0.234 0.000 0.827 260 E CB 2.892 32.813 29.700 0.369 0.000 1.220 260 E HN 0.269 nan 8.360 nan 0.000 0.411 261 V N 1.563 121.576 119.914 0.166 0.000 2.487 261 V HA 0.363 4.493 4.120 0.016 0.000 0.298 261 V C -1.288 174.859 176.094 0.089 0.000 1.028 261 V CA -0.827 61.567 62.300 0.156 0.000 0.860 261 V CB 0.777 32.648 31.823 0.080 0.000 0.991 261 V HN 0.598 nan 8.190 nan 0.000 0.427 262 W N 4.056 125.340 121.300 -0.027 0.000 2.761 262 W HA 0.669 5.338 4.660 0.015 0.000 0.340 262 W C 0.023 176.490 176.519 -0.087 0.000 1.072 262 W CA -0.791 56.517 57.345 -0.061 0.000 1.215 262 W CB 1.862 31.257 29.460 -0.109 0.000 1.420 262 W HN 0.323 nan 8.180 nan 0.000 0.519 263 M N 3.151 122.788 119.600 0.063 0.000 2.180 263 M HA 0.607 5.096 4.480 0.016 0.000 0.358 263 M C -0.108 176.081 176.300 -0.186 0.000 1.233 263 M CA 0.528 55.709 55.300 -0.199 0.000 1.114 263 M CB 0.191 32.544 32.600 -0.412 0.000 1.594 263 M HN 0.665 nan 8.290 nan 0.000 0.467 264 G N 3.844 112.436 108.800 -0.346 0.000 2.749 264 G HA2 0.616 4.586 3.960 0.016 0.000 0.300 264 G HA3 0.616 4.586 3.960 0.016 0.000 0.300 264 G C -2.401 172.211 174.900 -0.481 0.000 1.352 264 G CA -0.418 44.505 45.100 -0.295 0.000 0.789 264 G HN 0.598 nan 8.290 nan 0.000 0.509 265 Y N -0.575 119.732 120.300 0.011 0.000 2.361 265 Y HA 0.459 5.017 4.550 0.014 0.000 0.337 265 Y C -0.858 175.108 175.900 0.110 0.000 0.965 265 Y CA -0.806 57.324 58.100 0.049 0.000 1.091 265 Y CB 2.184 40.652 38.460 0.013 0.000 1.182 265 Y HN 0.600 nan 8.280 nan 0.000 0.450 266 Y N 6.059 126.478 120.300 0.199 0.000 2.436 266 Y HA 0.132 4.691 4.550 0.015 0.000 0.343 266 Y C 0.778 176.754 175.900 0.127 0.000 1.008 266 Y CA -1.102 57.088 58.100 0.150 0.000 1.241 266 Y CB 0.441 38.992 38.460 0.153 0.000 1.153 266 Y HN 0.813 nan 8.280 nan 0.000 0.521 267 N N 4.609 123.060 118.700 -0.416 0.000 2.712 267 N HA -0.418 4.331 4.740 0.016 0.000 0.263 267 N C -0.099 175.324 175.510 -0.145 0.000 0.954 267 N CA 1.631 54.486 53.050 -0.325 0.000 0.812 267 N CB -1.877 36.313 38.487 -0.495 0.000 0.912 267 N HN 1.132 nan 8.380 nan 0.000 0.551 268 N N -2.745 115.928 118.700 -0.046 0.000 2.885 268 N HA -0.277 4.473 4.740 0.016 0.000 0.215 268 N C 0.582 176.035 175.510 -0.094 0.000 0.893 268 N CA 2.051 55.037 53.050 -0.106 0.000 1.147 268 N CB -1.497 36.910 38.487 -0.133 0.000 0.967 268 N HN 0.458 nan 8.380 nan 0.000 0.601 269 S N -0.755 114.953 115.700 0.013 0.000 2.356 269 S HA 0.055 4.535 4.470 0.016 0.000 0.219 269 S C 0.675 175.387 174.600 0.187 0.000 1.036 269 S CA 1.085 59.322 58.200 0.062 0.000 0.965 269 S CB 0.235 63.471 63.200 0.060 0.000 0.864 269 S HN 0.421 nan 8.310 nan 0.000 0.471 270 T N 2.630 117.359 114.554 0.291 0.000 2.767 270 T HA 0.333 4.693 4.350 0.016 0.000 0.284 270 T C -0.414 174.508 174.700 0.369 0.000 0.973 270 T CA -0.457 61.839 62.100 0.327 0.000 0.996 270 T CB 1.547 70.607 68.868 0.319 0.000 0.927 270 T HN 0.064 nan 8.240 nan 0.000 0.456 271 K N 2.981 123.541 120.400 0.266 0.000 2.379 271 K HA 0.417 4.747 4.320 0.016 0.000 0.284 271 K C -0.170 176.452 176.600 0.036 0.000 1.044 271 K CA -0.365 55.892 56.287 -0.050 0.000 0.974 271 K CB 0.172 32.637 32.500 -0.058 0.000 0.962 271 K HN 0.540 nan 8.250 nan 0.000 0.474 272 V N 0.012 119.863 119.914 -0.105 0.000 3.130 272 V HA 0.853 4.982 4.120 0.016 0.000 0.310 272 V C -0.927 175.139 176.094 -0.046 0.000 1.158 272 V CA -1.217 61.097 62.300 0.023 0.000 1.029 272 V CB 1.648 33.540 31.823 0.116 0.000 1.057 272 V HN 0.774 nan 8.190 nan 0.000 0.436 273 A N 1.338 124.198 122.820 0.067 0.000 2.312 273 A HA 0.891 5.220 4.320 0.016 0.000 0.328 273 A C -0.636 176.972 177.584 0.040 0.000 1.158 273 A CA -0.726 51.372 52.037 0.100 0.000 0.821 273 A CB 1.601 20.710 19.000 0.181 0.000 1.170 273 A HN 1.460 nan 8.150 nan 0.000 0.490 274 V N 2.524 122.467 119.914 0.047 0.000 2.376 274 V HA 0.302 4.432 4.120 0.016 0.000 0.287 274 V C 0.065 176.210 176.094 0.085 0.000 1.015 274 V CA -0.615 61.682 62.300 -0.005 0.000 0.834 274 V CB 1.415 33.102 31.823 -0.226 0.000 1.001 274 V HN 0.904 nan 8.190 nan 0.000 0.428 275 K N 3.142 123.627 120.400 0.142 0.000 2.273 275 K HA 0.366 4.696 4.320 0.016 0.000 0.287 275 K C -0.005 176.837 176.600 0.403 0.000 1.089 275 K CA -0.124 56.313 56.287 0.249 0.000 0.909 275 K CB 0.571 33.196 32.500 0.208 0.000 1.123 275 K HN 0.702 nan 8.250 nan 0.000 0.473 276 T N 4.383 119.135 114.554 0.330 0.000 2.856 276 T HA 0.198 4.558 4.350 0.016 0.000 0.292 276 T C -0.613 174.157 174.700 0.116 0.000 0.980 276 T CA -0.502 61.771 62.100 0.288 0.000 1.091 276 T CB 0.527 69.542 68.868 0.244 0.000 0.936 276 T HN 0.459 nan 8.240 nan 0.000 0.503 277 L N 4.179 125.274 121.223 -0.213 0.000 2.282 277 L HA 0.487 4.837 4.340 0.016 0.000 0.288 277 L C -0.195 176.545 176.870 -0.216 0.000 1.033 277 L CA -0.293 54.213 54.840 -0.557 0.000 0.807 277 L CB 0.555 41.822 42.059 -1.319 0.000 1.209 277 L HN 0.430 nan 8.230 nan 0.000 0.423 278 K N 6.930 127.263 120.400 -0.111 0.000 2.310 278 K HA 0.337 4.666 4.320 0.016 0.000 0.290 278 K C -2.285 174.261 176.600 -0.091 0.000 1.077 278 K CA -1.546 54.703 56.287 -0.063 0.000 0.922 278 K CB 0.422 32.907 32.500 -0.024 0.000 1.057 278 K HN 0.458 nan 8.250 nan 0.000 0.479 279 P HA -0.036 nan 4.420 nan 0.000 0.269 279 P C 0.771 178.032 177.300 -0.064 0.000 1.209 279 P CA 0.496 63.549 63.100 -0.080 0.000 0.776 279 P CB 0.807 32.468 31.700 -0.066 0.000 0.876 280 G N 1.279 110.047 108.800 -0.055 0.000 2.284 280 G HA2 -0.312 3.657 3.960 0.016 0.000 0.247 280 G HA3 -0.312 3.657 3.960 0.016 0.000 0.247 280 G C 1.226 176.093 174.900 -0.055 0.000 1.012 280 G CA 0.713 45.785 45.100 -0.047 0.000 0.618 280 G HN 0.484 nan 8.290 nan 0.000 0.521 281 T N 1.697 116.206 114.554 -0.074 0.000 2.668 281 T HA 0.242 4.602 4.350 0.016 0.000 0.262 281 T C 1.493 176.179 174.700 -0.024 0.000 1.045 281 T CA 1.859 63.892 62.100 -0.112 0.000 1.152 281 T CB -0.199 68.572 68.868 -0.162 0.000 0.864 281 T HN 0.800 nan 8.240 nan 0.000 0.419 282 M N -1.014 118.616 119.600 0.049 0.000 2.775 282 M HA 0.641 5.131 4.480 0.016 0.000 0.296 282 M C -0.273 176.058 176.300 0.052 0.000 1.248 282 M CA -0.890 54.463 55.300 0.088 0.000 0.800 282 M CB 1.342 34.050 32.600 0.180 0.000 1.765 282 M HN -0.011 nan 8.290 nan 0.000 0.472 283 S N -0.078 115.659 115.700 0.062 0.000 3.608 283 S HA -0.081 4.399 4.470 0.016 0.000 0.382 283 S C 0.694 175.368 174.600 0.124 0.000 0.945 283 S CA 0.357 58.614 58.200 0.095 0.000 1.256 283 S CB -1.759 61.517 63.200 0.125 0.000 0.913 283 S HN 0.575 nan 8.310 nan 0.000 0.518 284 V N 0.486 120.445 119.914 0.075 0.000 3.284 284 V HA -0.251 3.878 4.120 0.016 0.000 0.273 284 V C 2.179 178.354 176.094 0.136 0.000 1.178 284 V CA 2.232 64.584 62.300 0.086 0.000 1.177 284 V CB -0.711 31.128 31.823 0.027 0.000 0.793 284 V HN 0.905 nan 8.190 nan 0.000 0.536 285 Q N 0.667 120.538 119.800 0.117 0.000 2.263 285 Q HA 0.121 4.470 4.340 0.016 0.000 0.196 285 Q C 2.184 178.247 176.000 0.105 0.000 0.965 285 Q CA 1.013 56.874 55.803 0.097 0.000 0.851 285 Q CB -0.368 28.407 28.738 0.061 0.000 0.948 285 Q HN 0.339 nan 8.270 nan 0.000 0.516 286 A N 0.352 123.236 122.820 0.106 0.000 2.070 286 A HA -0.106 4.223 4.320 0.016 0.000 0.220 286 A C 1.868 179.515 177.584 0.106 0.000 1.159 286 A CA 0.997 53.084 52.037 0.083 0.000 0.656 286 A CB -0.952 18.097 19.000 0.081 0.000 0.800 286 A HN 0.620 nan 8.150 nan 0.000 0.453 287 F N 0.304 120.274 119.950 0.034 0.000 2.202 287 F HA -0.114 4.423 4.527 0.016 0.000 0.301 287 F C 1.647 177.458 175.800 0.019 0.000 1.082 287 F CA 1.622 59.644 58.000 0.038 0.000 1.313 287 F CB -0.067 38.970 39.000 0.062 0.000 1.024 287 F HN 0.154 nan 8.300 nan 0.000 0.495 288 L N -0.362 120.868 121.223 0.012 0.000 2.446 288 L HA -0.021 4.328 4.340 0.016 0.000 0.219 288 L C 2.161 178.960 176.870 -0.118 0.000 1.116 288 L CA 0.631 55.420 54.840 -0.084 0.000 0.844 288 L CB -0.533 41.550 42.059 0.039 0.000 0.970 288 L HN 0.085 nan 8.230 nan 0.000 0.457 289 E N 1.186 121.339 120.200 -0.078 0.000 2.114 289 E HA -0.322 4.037 4.350 0.016 0.000 0.199 289 E C 1.960 178.490 176.600 -0.116 0.000 1.008 289 E CA 1.885 58.240 56.400 -0.076 0.000 0.810 289 E CB 0.041 29.715 29.700 -0.043 0.000 0.739 289 E HN 0.451 nan 8.360 nan 0.000 0.456 290 E N -0.522 119.584 120.200 -0.155 0.000 2.038 290 E HA -0.264 4.096 4.350 0.016 0.000 0.195 290 E C 1.986 178.478 176.600 -0.178 0.000 1.000 290 E CA 1.344 57.655 56.400 -0.147 0.000 0.803 290 E CB -0.325 29.251 29.700 -0.206 0.000 0.750 290 E HN 0.351 nan 8.360 nan 0.000 0.448 291 A N 1.345 124.024 122.820 -0.236 0.000 1.902 291 A HA -0.212 4.117 4.320 0.016 0.000 0.217 291 A C 1.999 179.398 177.584 -0.309 0.000 1.181 291 A CA 1.616 53.494 52.037 -0.265 0.000 0.623 291 A CB -0.766 18.090 19.000 -0.241 0.000 0.818 291 A HN 0.354 nan 8.150 nan 0.000 0.443 292 N N -0.247 118.311 118.700 -0.236 0.000 2.149 292 N HA -0.148 4.602 4.740 0.016 0.000 0.188 292 N C 1.728 177.101 175.510 -0.228 0.000 1.019 292 N CA 1.514 54.434 53.050 -0.216 0.000 0.857 292 N CB -0.278 38.136 38.487 -0.122 0.000 0.997 292 N HN 0.457 nan 8.380 nan 0.000 0.426 293 L N 0.989 122.079 121.223 -0.221 0.000 2.056 293 L HA -0.070 4.280 4.340 0.016 0.000 0.207 293 L C 2.447 179.061 176.870 -0.426 0.000 1.078 293 L CA 0.953 55.630 54.840 -0.272 0.000 0.749 293 L CB -0.158 41.768 42.059 -0.222 0.000 0.901 293 L HN 0.159 nan 8.230 nan 0.000 0.433 294 M N -1.050 118.280 119.600 -0.450 0.000 2.296 294 M HA -0.216 4.273 4.480 0.016 0.000 0.265 294 M C 2.007 178.059 176.300 -0.413 0.000 1.064 294 M CA 1.450 56.452 55.300 -0.497 0.000 1.109 294 M CB -0.305 32.060 32.600 -0.391 0.000 1.396 294 M HN 0.111 nan 8.290 nan 0.000 0.430 295 K N -0.317 119.813 120.400 -0.450 0.000 2.211 295 K HA -0.094 4.236 4.320 0.016 0.000 0.204 295 K C 1.681 178.202 176.600 -0.133 0.000 1.047 295 K CA 1.507 57.555 56.287 -0.398 0.000 0.935 295 K CB -0.174 32.069 32.500 -0.428 0.000 0.728 295 K HN 0.370 nan 8.250 nan 0.000 0.452 296 T N 0.549 114.993 114.554 -0.183 0.000 3.042 296 T HA 0.141 4.501 4.350 0.016 0.000 0.245 296 T C 0.693 175.315 174.700 -0.129 0.000 1.029 296 T CA 0.163 62.190 62.100 -0.121 0.000 1.120 296 T CB 0.244 69.020 68.868 -0.152 0.000 0.917 296 T HN 0.003 nan 8.240 nan 0.000 0.467 297 L N 2.867 123.935 121.223 -0.258 0.000 2.358 297 L HA 0.371 4.720 4.340 0.016 0.000 0.274 297 L C -0.318 176.521 176.870 -0.052 0.000 1.136 297 L CA -0.127 54.621 54.840 -0.153 0.000 0.970 297 L CB -0.071 41.702 42.059 -0.477 0.000 1.314 297 L HN 0.098 nan 8.230 nan 0.000 0.427 298 Q N 2.741 122.570 119.800 0.049 0.000 2.456 298 Q HA 0.377 4.727 4.340 0.016 0.000 0.252 298 Q C -0.873 174.966 176.000 -0.269 0.000 1.042 298 Q CA -0.303 55.460 55.803 -0.067 0.000 0.766 298 Q CB 1.801 30.538 28.738 -0.003 0.000 1.196 298 Q HN 0.423 nan 8.270 nan 0.000 0.504 299 H N 0.878 119.675 119.070 -0.455 0.000 2.928 299 H HA 0.117 4.683 4.556 0.018 0.000 0.371 299 H C -0.296 174.880 175.328 -0.254 0.000 1.186 299 H CA -0.436 55.266 56.048 -0.576 0.000 1.134 299 H CB 2.352 31.511 29.762 -1.004 0.000 1.824 299 H HN 0.562 nan 8.280 nan 0.000 0.554 300 D N 0.669 120.750 120.400 -0.533 0.000 2.219 300 D HA -0.077 4.573 4.640 0.016 0.000 0.205 300 D C 0.636 176.925 176.300 -0.017 0.000 0.970 300 D CA 1.017 54.877 54.000 -0.233 0.000 0.851 300 D CB 0.444 41.069 40.800 -0.290 0.000 0.943 300 D HN 0.211 nan 8.370 nan 0.000 0.488 301 K N -0.087 120.431 120.400 0.195 0.000 2.570 301 K HA 0.192 4.522 4.320 0.016 0.000 0.210 301 K C -0.717 175.956 176.600 0.122 0.000 1.048 301 K CA -0.200 56.177 56.287 0.150 0.000 1.167 301 K CB 0.809 33.405 32.500 0.160 0.000 0.892 301 K HN 0.140 nan 8.250 nan 0.000 0.480 302 L N 0.377 121.675 121.223 0.124 0.000 2.385 302 L HA 0.264 4.614 4.340 0.016 0.000 0.273 302 L C -0.270 176.661 176.870 0.102 0.000 0.990 302 L CA -0.828 54.109 54.840 0.162 0.000 0.821 302 L CB 2.022 44.199 42.059 0.198 0.000 1.279 302 L HN -0.210 nan 8.230 nan 0.000 0.412 303 V N 3.624 123.607 119.914 0.114 0.000 2.584 303 V HA -0.009 4.121 4.120 0.016 0.000 0.303 303 V C 0.846 176.952 176.094 0.020 0.000 1.035 303 V CA 0.157 62.480 62.300 0.038 0.000 1.172 303 V CB -0.128 31.708 31.823 0.023 0.000 0.896 303 V HN 0.621 nan 8.190 nan 0.000 0.486 304 R N 3.256 123.735 120.500 -0.034 0.000 2.297 304 R HA 0.455 4.805 4.340 0.016 0.000 0.308 304 R C -0.441 175.811 176.300 -0.080 0.000 1.029 304 R CA -0.867 55.229 56.100 -0.006 0.000 0.929 304 R CB 1.054 31.425 30.300 0.118 0.000 1.046 304 R HN 0.636 nan 8.270 nan 0.000 0.461 305 L N 4.133 125.341 121.223 -0.025 0.000 2.397 305 L HA 0.085 4.435 4.340 0.016 0.000 0.271 305 L C -0.348 176.713 176.870 0.318 0.000 1.148 305 L CA 0.461 55.287 54.840 -0.023 0.000 0.825 305 L CB 0.628 42.556 42.059 -0.218 0.000 1.117 305 L HN 0.649 nan 8.230 nan 0.000 0.456 306 Y N 3.713 124.085 120.300 0.120 0.000 2.539 306 Y HA 0.668 5.225 4.550 0.012 0.000 0.284 306 Y C 0.860 176.921 175.900 0.269 0.000 1.134 306 Y CA -0.016 58.175 58.100 0.153 0.000 1.251 306 Y CB -0.291 38.165 38.460 -0.007 0.000 1.260 306 Y HN 0.718 nan 8.280 nan 0.000 0.528 307 A N -0.633 122.421 122.820 0.390 0.000 2.483 307 A HA 0.660 4.990 4.320 0.016 0.000 0.294 307 A C -1.686 176.044 177.584 0.243 0.000 1.077 307 A CA -0.097 52.155 52.037 0.359 0.000 0.633 307 A CB 0.626 19.748 19.000 0.204 0.000 1.318 307 A HN 0.121 nan 8.150 nan 0.000 0.455 308 V N -2.539 117.520 119.914 0.241 0.000 3.049 308 V HA 0.886 5.016 4.120 0.016 0.000 0.309 308 V C -0.969 175.241 176.094 0.194 0.000 1.148 308 V CA -0.857 61.561 62.300 0.198 0.000 0.990 308 V CB 1.526 33.434 31.823 0.141 0.000 1.039 308 V HN 1.154 nan 8.190 nan 0.000 0.430 309 V N 2.290 122.315 119.914 0.184 0.000 2.349 309 V HA 0.614 4.744 4.120 0.016 0.000 0.284 309 V C 0.542 176.651 176.094 0.025 0.000 1.014 309 V CA 0.494 62.851 62.300 0.094 0.000 0.826 309 V CB 1.304 33.157 31.823 0.050 0.000 1.009 309 V HN 1.190 nan 8.190 nan 0.000 0.431 310 T N 0.270 114.845 114.554 0.034 0.000 3.584 310 T HA 0.435 4.794 4.350 0.016 0.000 0.259 310 T C 0.289 174.992 174.700 0.006 0.000 1.009 310 T CA -0.506 61.609 62.100 0.025 0.000 1.103 310 T CB 0.220 69.127 68.868 0.065 0.000 1.099 310 T HN 0.521 nan 8.240 nan 0.000 0.539 311 K N -0.057 120.328 120.400 -0.024 0.000 2.550 311 K HA 0.269 4.599 4.320 0.016 0.000 0.205 311 K C -0.052 176.523 176.600 -0.042 0.000 1.429 311 K CA 0.088 56.363 56.287 -0.020 0.000 0.997 311 K CB 0.819 33.315 32.500 -0.007 0.000 1.328 311 K HN 0.259 nan 8.250 nan 0.000 0.546 312 E N 0.727 120.881 120.200 -0.077 0.000 2.254 312 E HA 0.060 4.419 4.350 0.016 0.000 0.258 312 E C 0.414 176.947 176.600 -0.113 0.000 1.033 312 E CA -0.151 56.194 56.400 -0.091 0.000 0.893 312 E CB 1.102 30.737 29.700 -0.108 0.000 1.204 312 E HN -0.058 nan 8.360 nan 0.000 0.425 313 E N 0.569 120.708 120.200 -0.101 0.000 2.110 313 E HA -0.031 4.329 4.350 0.016 0.000 0.193 313 E C -1.605 174.918 176.600 -0.128 0.000 0.988 313 E CA 0.612 56.956 56.400 -0.094 0.000 0.804 313 E CB -0.794 28.865 29.700 -0.069 0.000 0.745 313 E HN 0.254 nan 8.360 nan 0.000 0.458 314 P HA 0.218 nan 4.420 nan 0.000 0.291 314 P C -0.896 176.182 177.300 -0.370 0.000 1.340 314 P CA -0.177 62.794 63.100 -0.215 0.000 0.799 314 P CB 0.765 32.363 31.700 -0.169 0.000 0.917 315 I N 4.966 125.398 120.570 -0.231 0.000 2.395 315 I HA 0.185 4.365 4.170 0.016 0.000 0.289 315 I C 0.153 176.339 176.117 0.115 0.000 1.023 315 I CA -0.190 61.032 61.300 -0.130 0.000 1.350 315 I CB 0.095 38.081 38.000 -0.024 0.000 1.409 315 I HN 0.245 nan 8.210 nan 0.000 0.507 316 Y N 5.935 126.327 120.300 0.154 0.000 2.429 316 Y HA 0.612 5.172 4.550 0.017 0.000 0.342 316 Y C -0.018 176.013 175.900 0.219 0.000 1.004 316 Y CA -1.559 56.655 58.100 0.190 0.000 1.075 316 Y CB 1.258 39.787 38.460 0.115 0.000 1.214 316 Y HN 0.287 nan 8.280 nan 0.000 0.455 317 I N 4.878 125.669 120.570 0.369 0.000 2.382 317 I HA 0.340 4.520 4.170 0.016 0.000 0.286 317 I C -0.990 175.198 176.117 0.119 0.000 1.002 317 I CA -0.603 60.796 61.300 0.165 0.000 1.135 317 I CB 1.032 39.033 38.000 0.002 0.000 1.288 317 I HN 0.338 nan 8.210 nan 0.000 0.448 318 I N 6.180 126.817 120.570 0.112 0.000 2.312 318 I HA 0.351 4.530 4.170 0.016 0.000 0.290 318 I C 0.600 176.718 176.117 0.000 0.000 1.008 318 I CA 0.080 61.430 61.300 0.084 0.000 1.226 318 I CB 1.579 39.670 38.000 0.151 0.000 1.371 318 I HN 0.592 nan 8.210 nan 0.000 0.468 319 T N 1.332 115.818 114.554 -0.113 0.000 2.888 319 T HA 0.465 4.825 4.350 0.016 0.000 0.288 319 T C -0.241 174.094 174.700 -0.608 0.000 1.063 319 T CA -0.971 60.926 62.100 -0.338 0.000 1.010 319 T CB 1.343 70.094 68.868 -0.195 0.000 1.214 319 T HN 0.576 nan 8.240 nan 0.000 0.533 320 E N 0.455 120.093 120.200 -0.936 0.000 2.608 320 E HA 0.037 4.397 4.350 0.016 0.000 0.259 320 E C -1.130 175.366 176.600 -0.174 0.000 0.951 320 E CA -0.276 55.752 56.400 -0.621 0.000 0.945 320 E CB 0.134 29.616 29.700 -0.363 0.000 0.916 320 E HN 0.511 nan 8.360 nan 0.000 0.477 321 F N 5.912 125.761 119.950 -0.169 0.000 2.410 321 F HA 0.235 4.771 4.527 0.015 0.000 0.348 321 F C -0.411 175.343 175.800 -0.077 0.000 1.106 321 F CA -0.696 57.241 58.000 -0.104 0.000 1.163 321 F CB 0.728 39.682 39.000 -0.076 0.000 1.129 321 F HN 0.341 nan 8.300 nan 0.000 0.516 322 M N 7.345 126.427 119.600 -0.863 0.000 2.044 322 M HA 0.308 4.797 4.480 0.016 0.000 0.333 322 M C 0.882 176.578 176.300 -1.006 0.000 1.004 322 M CA -0.405 54.470 55.300 -0.708 0.000 0.954 322 M CB 0.538 32.895 32.600 -0.404 0.000 1.468 322 M HN 0.837 nan 8.290 nan 0.000 0.414 323 A N 3.780 126.118 122.820 -0.802 0.000 1.908 323 A HA -0.101 4.229 4.320 0.016 0.000 0.218 323 A C 1.719 179.134 177.584 -0.281 0.000 1.181 323 A CA 1.505 53.217 52.037 -0.542 0.000 0.627 323 A CB -0.072 18.840 19.000 -0.145 0.000 0.818 323 A HN 0.685 nan 8.150 nan 0.000 0.445 324 K N -0.421 119.827 120.400 -0.252 0.000 2.458 324 K HA 0.256 4.586 4.320 0.016 0.000 0.194 324 K C 1.130 177.670 176.600 -0.100 0.000 1.024 324 K CA 0.622 56.833 56.287 -0.127 0.000 1.108 324 K CB -0.465 31.882 32.500 -0.254 0.000 0.846 324 K HN 0.661 nan 8.250 nan 0.000 0.518 325 G N 1.770 110.463 108.800 -0.179 0.000 2.569 325 G HA2 -0.316 3.654 3.960 0.016 0.000 0.259 325 G HA3 -0.316 3.654 3.960 0.016 0.000 0.259 325 G C -0.115 174.704 174.900 -0.135 0.000 1.263 325 G CA 0.029 45.053 45.100 -0.128 0.000 0.928 325 G HN 0.389 nan 8.290 nan 0.000 0.572 326 S N -0.441 115.209 115.700 -0.083 0.000 2.592 326 S HA 0.471 4.950 4.470 0.016 0.000 0.271 326 S C 1.499 176.058 174.600 -0.067 0.000 1.326 326 S CA 0.331 58.476 58.200 -0.093 0.000 1.024 326 S CB 1.636 64.795 63.200 -0.069 0.000 0.921 326 S HN 1.871 nan 8.310 nan 0.000 0.527 327 L N 2.385 123.537 121.223 -0.118 0.000 2.042 327 L HA -0.005 4.345 4.340 0.016 0.000 0.210 327 L C 2.088 178.968 176.870 0.016 0.000 1.076 327 L CA 1.649 56.420 54.840 -0.114 0.000 0.749 327 L CB -1.256 40.684 42.059 -0.198 0.000 0.893 327 L HN 0.873 nan 8.230 nan 0.000 0.432 328 L N -0.300 120.928 121.223 0.008 0.000 1.971 328 L HA -0.268 4.082 4.340 0.016 0.000 0.215 328 L C 2.192 179.100 176.870 0.063 0.000 1.072 328 L CA 2.201 57.068 54.840 0.046 0.000 0.758 328 L CB -1.000 41.082 42.059 0.037 0.000 0.889 328 L HN 0.325 nan 8.230 nan 0.000 0.433 329 D N -1.100 119.331 120.400 0.052 0.000 2.116 329 D HA -0.274 4.376 4.640 0.016 0.000 0.193 329 D C 2.024 178.371 176.300 0.078 0.000 0.998 329 D CA 1.759 55.791 54.000 0.053 0.000 0.836 329 D CB -0.450 40.374 40.800 0.040 0.000 0.951 329 D HN 0.397 nan 8.370 nan 0.000 0.449 330 F N 1.247 121.173 119.950 -0.039 0.000 2.069 330 F HA -0.155 4.385 4.527 0.020 0.000 0.298 330 F C 2.182 177.999 175.800 0.029 0.000 1.113 330 F CA 1.244 59.228 58.000 -0.026 0.000 1.214 330 F CB -0.440 38.510 39.000 -0.083 0.000 0.978 330 F HN -0.106 nan 8.300 nan 0.000 0.474 331 L N 0.184 121.444 121.223 0.060 0.000 2.261 331 L HA -0.236 4.114 4.340 0.016 0.000 0.216 331 L C 2.145 179.038 176.870 0.038 0.000 1.114 331 L CA 1.410 56.288 54.840 0.064 0.000 0.777 331 L CB -0.588 41.563 42.059 0.153 0.000 0.910 331 L HN 0.181 nan 8.230 nan 0.000 0.440 332 K N -0.527 119.868 120.400 -0.008 0.000 2.356 332 K HA 0.057 4.387 4.320 0.016 0.000 0.195 332 K C 1.118 177.672 176.600 -0.077 0.000 1.037 332 K CA 0.256 56.533 56.287 -0.017 0.000 1.014 332 K CB 0.192 32.699 32.500 0.011 0.000 0.815 332 K HN 0.328 nan 8.250 nan 0.000 0.507 333 S N 1.282 116.902 115.700 -0.133 0.000 2.593 333 S HA 0.019 4.499 4.470 0.016 0.000 0.269 333 S C 0.531 175.029 174.600 -0.170 0.000 1.334 333 S CA -0.600 57.515 58.200 -0.141 0.000 1.015 333 S CB 0.913 64.020 63.200 -0.154 0.000 0.912 333 S HN -0.009 nan 8.310 nan 0.000 0.541 334 D N 0.928 121.255 120.400 -0.123 0.000 2.133 334 D HA -0.180 4.470 4.640 0.016 0.000 0.195 334 D C 1.729 177.946 176.300 -0.139 0.000 0.997 334 D CA 1.924 55.855 54.000 -0.115 0.000 0.840 334 D CB -0.393 40.362 40.800 -0.074 0.000 0.947 334 D HN 0.893 nan 8.370 nan 0.000 0.452 335 E N 0.239 120.347 120.200 -0.153 0.000 2.077 335 E HA -0.123 4.237 4.350 0.016 0.000 0.193 335 E C 2.169 178.602 176.600 -0.278 0.000 0.989 335 E CA 1.282 57.589 56.400 -0.155 0.000 0.800 335 E CB -0.294 29.350 29.700 -0.093 0.000 0.746 335 E HN 0.288 nan 8.360 nan 0.000 0.452 336 G N 0.225 108.705 108.800 -0.532 0.000 2.422 336 G HA2 -0.185 3.784 3.960 0.016 0.000 0.218 336 G HA3 -0.185 3.784 3.960 0.016 0.000 0.218 336 G C 1.529 176.341 174.900 -0.146 0.000 1.140 336 G CA 0.557 45.304 45.100 -0.589 0.000 0.775 336 G HN 0.407 nan 8.290 nan 0.000 0.545 337 G N 0.031 108.701 108.800 -0.217 0.000 2.559 337 G HA2 -0.029 3.940 3.960 0.016 0.000 0.216 337 G HA3 -0.029 3.940 3.960 0.016 0.000 0.216 337 G C 1.269 175.983 174.900 -0.309 0.000 1.126 337 G CA 0.322 45.203 45.100 -0.365 0.000 0.778 337 G HN 0.466 nan 8.290 nan 0.000 0.543 338 K N 0.021 120.340 120.400 -0.136 0.000 2.726 338 K HA 0.355 4.685 4.320 0.016 0.000 0.209 338 K C -0.959 175.655 176.600 0.023 0.000 1.082 338 K CA -0.241 56.006 56.287 -0.066 0.000 1.081 338 K CB 1.668 34.133 32.500 -0.059 0.000 0.830 338 K HN 0.070 nan 8.250 nan 0.000 0.470 339 V N 2.251 122.232 119.914 0.111 0.000 2.384 339 V HA 0.380 4.509 4.120 0.016 0.000 0.287 339 V C -0.389 175.814 176.094 0.181 0.000 1.020 339 V CA -0.883 61.508 62.300 0.151 0.000 0.850 339 V CB 0.787 32.737 31.823 0.212 0.000 0.987 339 V HN 0.221 nan 8.190 nan 0.000 0.436 340 L N 5.481 126.759 121.223 0.091 0.000 2.475 340 L HA 0.281 4.630 4.340 0.016 0.000 0.253 340 L C 1.371 178.257 176.870 0.027 0.000 1.198 340 L CA -0.481 54.408 54.840 0.082 0.000 0.814 340 L CB 0.293 42.380 42.059 0.045 0.000 1.134 340 L HN 0.559 nan 8.230 nan 0.000 0.478 341 L N 0.884 122.120 121.223 0.022 0.000 2.043 341 L HA -0.159 4.190 4.340 0.016 0.000 0.212 341 L C -0.664 176.168 176.870 -0.063 0.000 1.075 341 L CA 1.984 56.807 54.840 -0.028 0.000 0.752 341 L CB -1.706 40.358 42.059 0.008 0.000 0.891 341 L HN 0.570 nan 8.230 nan 0.000 0.432 342 P HA -0.292 nan 4.420 nan 0.000 0.219 342 P C 1.572 178.789 177.300 -0.139 0.000 1.159 342 P CA 1.759 64.829 63.100 -0.050 0.000 0.944 342 P CB 0.039 31.722 31.700 -0.027 0.000 0.792 343 K N -0.873 119.403 120.400 -0.207 0.000 2.228 343 K HA 0.039 4.369 4.320 0.016 0.000 0.202 343 K C 2.177 178.388 176.600 -0.647 0.000 1.051 343 K CA 0.647 56.672 56.287 -0.436 0.000 0.960 343 K CB -0.863 31.358 32.500 -0.465 0.000 0.743 343 K HN 0.038 nan 8.250 nan 0.000 0.458 344 L N 0.088 121.095 121.223 -0.360 0.000 2.017 344 L HA -0.164 4.186 4.340 0.016 0.000 0.208 344 L C 2.090 178.870 176.870 -0.149 0.000 1.073 344 L CA 1.292 56.015 54.840 -0.196 0.000 0.745 344 L CB -0.449 41.518 42.059 -0.154 0.000 0.894 344 L HN 0.139 nan 8.230 nan 0.000 0.432 345 I N -0.005 120.445 120.570 -0.200 0.000 2.286 345 I HA -0.299 3.881 4.170 0.016 0.000 0.248 345 I C 2.193 178.215 176.117 -0.158 0.000 1.115 345 I CA 1.523 62.682 61.300 -0.235 0.000 1.392 345 I CB -0.370 37.422 38.000 -0.347 0.000 1.065 345 I HN 0.284 nan 8.210 nan 0.000 0.418 346 D N 0.718 121.017 120.400 -0.168 0.000 2.117 346 D HA -0.223 4.427 4.640 0.016 0.000 0.197 346 D C 2.080 178.394 176.300 0.024 0.000 0.987 346 D CA 1.510 55.445 54.000 -0.108 0.000 0.829 346 D CB 0.010 40.709 40.800 -0.169 0.000 0.961 346 D HN 0.109 nan 8.370 nan 0.000 0.460 347 F N 0.765 120.692 119.950 -0.039 0.000 2.069 347 F HA -0.152 4.380 4.527 0.009 0.000 0.298 347 F C 2.917 178.710 175.800 -0.011 0.000 1.113 347 F CA 1.198 59.178 58.000 -0.033 0.000 1.214 347 F CB -1.455 37.521 39.000 -0.040 0.000 0.978 347 F HN 0.021 nan 8.300 nan 0.000 0.474 348 S N -0.147 115.660 115.700 0.178 0.000 2.370 348 S HA -0.200 4.280 4.470 0.016 0.000 0.226 348 S C 2.238 176.979 174.600 0.235 0.000 1.033 348 S CA 1.397 59.672 58.200 0.126 0.000 1.011 348 S CB -0.545 62.642 63.200 -0.022 0.000 0.852 348 S HN 0.295 nan 8.310 nan 0.000 0.457 349 A N 0.390 123.283 122.820 0.120 0.000 2.014 349 A HA 0.025 4.355 4.320 0.016 0.000 0.218 349 A C 2.142 179.781 177.584 0.091 0.000 1.163 349 A CA 1.150 53.242 52.037 0.092 0.000 0.652 349 A CB -0.567 18.439 19.000 0.009 0.000 0.808 349 A HN 0.701 nan 8.150 nan 0.000 0.449 350 Q N -0.500 119.363 119.800 0.106 0.000 2.119 350 Q HA -0.082 4.268 4.340 0.016 0.000 0.201 350 Q C 1.921 177.966 176.000 0.075 0.000 0.972 350 Q CA 1.448 57.306 55.803 0.091 0.000 0.847 350 Q CB -0.258 28.545 28.738 0.109 0.000 0.903 350 Q HN 0.754 nan 8.270 nan 0.000 0.433 351 I N 0.389 121.031 120.570 0.120 0.000 2.252 351 I HA -0.221 3.958 4.170 0.016 0.000 0.245 351 I C 2.361 178.483 176.117 0.009 0.000 1.102 351 I CA 0.838 62.203 61.300 0.109 0.000 1.385 351 I CB -0.353 37.791 38.000 0.241 0.000 1.064 351 I HN 0.116 nan 8.210 nan 0.000 0.414 352 A N 0.103 122.948 122.820 0.043 0.000 2.019 352 A HA -0.249 4.081 4.320 0.016 0.000 0.219 352 A C 2.320 179.816 177.584 -0.147 0.000 1.164 352 A CA 1.755 53.667 52.037 -0.208 0.000 0.644 352 A CB -0.556 18.372 19.000 -0.121 0.000 0.805 352 A HN 0.503 nan 8.150 nan 0.000 0.449 353 E N -0.594 119.567 120.200 -0.065 0.000 2.046 353 E HA -0.089 4.271 4.350 0.016 0.000 0.190 353 E C 2.157 178.659 176.600 -0.164 0.000 0.982 353 E CA 0.872 57.240 56.400 -0.052 0.000 0.800 353 E CB -0.363 29.357 29.700 0.034 0.000 0.756 353 E HN 0.510 nan 8.360 nan 0.000 0.449 354 G N 1.006 109.708 108.800 -0.163 0.000 2.422 354 G HA2 -0.229 3.741 3.960 0.016 0.000 0.218 354 G HA3 -0.229 3.741 3.960 0.016 0.000 0.218 354 G C 1.492 176.256 174.900 -0.228 0.000 1.146 354 G CA 0.694 45.663 45.100 -0.218 0.000 0.769 354 G HN 0.170 nan 8.290 nan 0.000 0.547 355 M N 1.202 120.572 119.600 -0.383 0.000 2.279 355 M HA 0.099 4.589 4.480 0.016 0.000 0.264 355 M C 2.865 178.863 176.300 -0.503 0.000 1.062 355 M CA 0.908 55.788 55.300 -0.700 0.000 1.099 355 M CB -1.080 30.512 32.600 -1.680 0.000 1.394 355 M HN 0.317 nan 8.290 nan 0.000 0.426 356 A N -1.261 121.398 122.820 -0.268 0.000 2.066 356 A HA -0.173 4.157 4.320 0.016 0.000 0.218 356 A C 2.052 179.616 177.584 -0.033 0.000 1.157 356 A CA 0.864 52.871 52.037 -0.049 0.000 0.670 356 A CB -0.857 18.150 19.000 0.013 0.000 0.804 356 A HN 0.515 nan 8.150 nan 0.000 0.453 357 Y N 0.312 120.461 120.300 -0.251 0.000 2.243 357 Y HA -0.041 4.522 4.550 0.021 0.000 0.293 357 Y C 1.826 177.666 175.900 -0.100 0.000 1.124 357 Y CA 1.382 59.347 58.100 -0.224 0.000 1.159 357 Y CB -0.225 37.929 38.460 -0.508 0.000 1.008 357 Y HN 0.230 nan 8.280 nan 0.000 0.527 358 I N 1.027 121.443 120.570 -0.257 0.000 2.315 358 I HA -0.273 3.906 4.170 0.016 0.000 0.248 358 I C 2.421 178.481 176.117 -0.096 0.000 1.117 358 I CA 1.849 63.011 61.300 -0.231 0.000 1.404 358 I CB -0.469 37.502 38.000 -0.049 0.000 1.071 358 I HN 0.434 nan 8.210 nan 0.000 0.419 359 E N 1.251 121.427 120.200 -0.041 0.000 2.072 359 E HA -0.270 4.090 4.350 0.016 0.000 0.191 359 E C 2.311 178.913 176.600 0.003 0.000 0.985 359 E CA 0.894 57.321 56.400 0.044 0.000 0.801 359 E CB -0.330 29.453 29.700 0.138 0.000 0.750 359 E HN 0.376 nan 8.360 nan 0.000 0.452 360 R N 1.017 121.494 120.500 -0.039 0.000 2.061 360 R HA -0.115 4.235 4.340 0.016 0.000 0.230 360 R C 2.209 178.472 176.300 -0.063 0.000 1.140 360 R CA 1.671 57.753 56.100 -0.031 0.000 0.940 360 R CB -0.106 30.187 30.300 -0.011 0.000 0.839 360 R HN -0.037 nan 8.270 nan 0.000 0.429 361 K N 0.762 121.049 120.400 -0.189 0.000 2.444 361 K HA -0.181 4.149 4.320 0.016 0.000 0.200 361 K C -0.080 176.554 176.600 0.057 0.000 1.045 361 K CA 1.635 57.834 56.287 -0.148 0.000 0.934 361 K CB -0.389 31.818 32.500 -0.488 0.000 0.756 361 K HN 0.437 nan 8.250 nan 0.000 0.477 362 N N -2.890 115.820 118.700 0.016 0.000 2.815 362 N HA -0.216 4.534 4.740 0.016 0.000 0.249 362 N C -1.185 174.271 175.510 -0.090 0.000 1.114 362 N CA 0.515 53.550 53.050 -0.026 0.000 0.717 362 N CB -0.963 37.477 38.487 -0.078 0.000 1.074 362 N HN 0.229 nan 8.380 nan 0.000 0.555 363 Y N 0.066 120.325 120.300 -0.068 0.000 2.631 363 Y HA 0.742 5.303 4.550 0.018 0.000 0.328 363 Y C 0.741 176.653 175.900 0.020 0.000 1.118 363 Y CA -0.893 57.185 58.100 -0.036 0.000 1.206 363 Y CB 1.068 39.489 38.460 -0.065 0.000 1.337 363 Y HN 0.050 nan 8.280 nan 0.000 0.515 364 I N -2.135 118.569 120.570 0.222 0.000 2.730 364 I HA 0.391 4.570 4.170 0.016 0.000 0.298 364 I C 0.023 176.276 176.117 0.227 0.000 1.089 364 I CA -0.735 60.690 61.300 0.208 0.000 1.041 364 I CB 2.302 40.404 38.000 0.170 0.000 1.235 364 I HN 0.682 nan 8.210 nan 0.000 0.423 365 H N 4.562 123.719 119.070 0.145 0.000 2.370 365 H HA 0.218 4.784 4.556 0.016 0.000 0.304 365 H C 0.838 176.204 175.328 0.063 0.000 1.055 365 H CA 1.530 57.642 56.048 0.107 0.000 1.373 365 H CB 0.521 30.318 29.762 0.057 0.000 1.423 365 H HN 0.812 nan 8.280 nan 0.000 0.533 366 R N -0.645 120.014 120.500 0.265 0.000 3.746 366 R HA -0.171 4.178 4.340 0.016 0.000 0.465 366 R C -0.423 176.026 176.300 0.247 0.000 0.725 366 R CA 1.410 57.619 56.100 0.182 0.000 1.545 366 R CB -1.473 28.754 30.300 -0.122 0.000 2.197 366 R HN 0.343 nan 8.270 nan 0.000 0.438 367 D N 0.529 121.146 120.400 0.361 0.000 2.952 367 D HA 0.187 4.836 4.640 0.016 0.000 0.373 367 D C -1.182 175.239 176.300 0.202 0.000 1.360 367 D CA -0.325 53.821 54.000 0.244 0.000 0.788 367 D CB 0.275 41.117 40.800 0.071 0.000 1.192 367 D HN 0.045 nan 8.370 nan 0.000 0.462 368 L N 2.401 123.708 121.223 0.140 0.000 2.265 368 L HA 0.576 4.926 4.340 0.016 0.000 0.288 368 L C -0.316 176.531 176.870 -0.040 0.000 1.058 368 L CA 0.208 54.988 54.840 -0.101 0.000 0.809 368 L CB 0.108 42.156 42.059 -0.019 0.000 1.179 368 L HN 0.252 nan 8.230 nan 0.000 0.429 369 R N 3.577 123.976 120.500 -0.167 0.000 2.828 369 R HA 0.522 4.871 4.340 0.016 0.000 0.280 369 R C -0.103 176.119 176.300 -0.131 0.000 1.020 369 R CA -0.346 55.646 56.100 -0.180 0.000 0.855 369 R CB 0.256 30.017 30.300 -0.897 0.000 1.278 369 R HN 0.401 nan 8.270 nan 0.000 0.495 370 A N 0.993 123.811 122.820 -0.005 0.000 1.986 370 A HA -0.128 4.201 4.320 0.016 0.000 0.220 370 A C 2.082 179.619 177.584 -0.079 0.000 1.171 370 A CA 2.278 54.302 52.037 -0.022 0.000 0.640 370 A CB -0.790 18.242 19.000 0.053 0.000 0.811 370 A HN 0.853 nan 8.150 nan 0.000 0.451 371 A N -0.558 122.192 122.820 -0.115 0.000 2.119 371 A HA -0.059 4.270 4.320 0.016 0.000 0.217 371 A C 1.427 178.923 177.584 -0.146 0.000 1.153 371 A CA 1.317 53.282 52.037 -0.121 0.000 0.692 371 A CB -0.286 18.628 19.000 -0.142 0.000 0.799 371 A HN 0.496 nan 8.150 nan 0.000 0.458 372 N N -0.498 118.095 118.700 -0.179 0.000 2.238 372 N HA 0.206 4.955 4.740 0.016 0.000 0.222 372 N C -0.735 174.656 175.510 -0.199 0.000 1.133 372 N CA 0.235 53.174 53.050 -0.185 0.000 0.854 372 N CB 1.001 39.378 38.487 -0.183 0.000 1.041 372 N HN 0.166 nan 8.380 nan 0.000 0.510 373 V N 1.495 121.306 119.914 -0.172 0.000 2.495 373 V HA 0.433 4.562 4.120 0.016 0.000 0.298 373 V C -0.314 175.674 176.094 -0.177 0.000 1.031 373 V CA -0.794 61.403 62.300 -0.171 0.000 0.871 373 V CB 2.144 33.873 31.823 -0.156 0.000 0.988 373 V HN -0.079 nan 8.190 nan 0.000 0.432 374 L N 4.704 125.817 121.223 -0.183 0.000 2.330 374 L HA 0.722 5.072 4.340 0.016 0.000 0.271 374 L C -0.305 176.408 176.870 -0.262 0.000 1.013 374 L CA -0.335 54.381 54.840 -0.207 0.000 0.816 374 L CB 2.128 44.077 42.059 -0.184 0.000 1.287 374 L HN 0.400 nan 8.230 nan 0.000 0.435 375 V N 0.858 120.579 119.914 -0.321 0.000 2.531 375 V HA 0.561 4.691 4.120 0.016 0.000 0.301 375 V C 0.013 175.896 176.094 -0.353 0.000 1.034 375 V CA -0.500 61.558 62.300 -0.403 0.000 0.865 375 V CB 1.671 33.088 31.823 -0.677 0.000 0.995 375 V HN 0.819 nan 8.190 nan 0.000 0.424 376 S N 1.733 117.267 115.700 -0.276 0.000 2.666 376 S HA 0.296 4.776 4.470 0.016 0.000 0.279 376 S C 1.167 175.661 174.600 -0.176 0.000 1.149 376 S CA -0.055 58.006 58.200 -0.231 0.000 1.020 376 S CB 1.495 64.602 63.200 -0.155 0.000 1.127 376 S HN 0.929 nan 8.310 nan 0.000 0.537 377 E N 1.042 121.180 120.200 -0.103 0.000 2.051 377 E HA -0.103 4.257 4.350 0.016 0.000 0.192 377 E C 1.674 178.262 176.600 -0.019 0.000 0.991 377 E CA 1.991 58.368 56.400 -0.038 0.000 0.799 377 E CB -0.408 29.299 29.700 0.012 0.000 0.748 377 E HN 0.540 nan 8.360 nan 0.000 0.449 378 S N 0.287 115.978 115.700 -0.016 0.000 2.803 378 S HA 0.031 4.511 4.470 0.016 0.000 0.226 378 S C 0.839 175.445 174.600 0.009 0.000 0.962 378 S CA 0.440 58.643 58.200 0.004 0.000 0.968 378 S CB -0.761 62.444 63.200 0.008 0.000 0.786 378 S HN 0.405 nan 8.310 nan 0.000 0.527 379 L N -0.498 120.712 121.223 -0.021 0.000 3.717 379 L HA -0.154 4.195 4.340 0.016 0.000 0.414 379 L C -0.300 176.611 176.870 0.068 0.000 1.228 379 L CA 0.096 54.944 54.840 0.012 0.000 0.918 379 L CB -1.641 40.512 42.059 0.157 0.000 1.865 379 L HN 0.464 nan 8.230 nan 0.000 0.922 380 M N -0.230 119.354 119.600 -0.027 0.000 2.185 380 M HA 0.221 4.710 4.480 0.016 0.000 0.357 380 M C 0.364 176.606 176.300 -0.096 0.000 1.260 380 M CA 0.166 55.456 55.300 -0.017 0.000 1.124 380 M CB 0.693 33.277 32.600 -0.026 0.000 1.600 380 M HN 0.139 nan 8.290 nan 0.000 0.467 381 C N 4.475 123.738 119.300 -0.063 0.000 2.347 381 C HA 0.504 4.974 4.460 0.016 0.000 0.353 381 C C 0.599 175.545 174.990 -0.074 0.000 1.273 381 C CA -0.756 58.182 59.018 -0.133 0.000 1.861 381 C CB -0.036 27.633 27.740 -0.119 0.000 2.420 381 C HN 0.682 nan 8.230 nan 0.000 0.542 382 K N 3.202 123.543 120.400 -0.098 0.000 2.427 382 K HA 0.574 4.903 4.320 0.016 0.000 0.252 382 K C -1.093 175.467 176.600 -0.066 0.000 0.931 382 K CA -0.460 55.798 56.287 -0.049 0.000 0.793 382 K CB 2.072 34.547 32.500 -0.041 0.000 1.211 382 K HN 0.547 nan 8.250 nan 0.000 0.426 383 I N 2.431 122.985 120.570 -0.026 0.000 2.441 383 I HA 0.205 4.384 4.170 0.016 0.000 0.287 383 I C 0.344 176.394 176.117 -0.111 0.000 1.049 383 I CA 0.140 61.381 61.300 -0.098 0.000 1.381 383 I CB 1.160 39.109 38.000 -0.085 0.000 1.409 383 I HN 0.726 nan 8.210 nan 0.000 0.523 384 A N 4.055 126.708 122.820 -0.279 0.000 2.578 384 A HA 0.551 4.881 4.320 0.016 0.000 0.255 384 A C -0.710 176.515 177.584 -0.599 0.000 1.251 384 A CA -0.534 51.305 52.037 -0.329 0.000 0.882 384 A CB 0.672 19.580 19.000 -0.152 0.000 1.416 384 A HN 0.756 nan 8.150 nan 0.000 0.462 385 D N -0.947 119.220 120.400 -0.388 0.000 3.278 385 D HA -0.142 4.507 4.640 0.016 0.000 0.233 385 D C -0.833 175.142 176.300 -0.540 0.000 1.149 385 D CA 0.904 54.709 54.000 -0.325 0.000 0.957 385 D CB -1.023 39.649 40.800 -0.213 0.000 0.913 385 D HN 0.420 nan 8.370 nan 0.000 0.409 386 F N -0.081 119.746 119.950 -0.205 0.000 2.713 386 F HA 0.280 4.815 4.527 0.014 0.000 0.294 386 F C 2.243 177.882 175.800 -0.269 0.000 1.152 386 F CA -0.055 57.755 58.000 -0.317 0.000 1.385 386 F CB 0.487 39.349 39.000 -0.230 0.000 0.981 386 F HN 0.310 nan 8.300 nan 0.000 0.514 387 G N 0.483 109.194 108.800 -0.148 0.000 2.442 387 G HA2 -0.195 3.775 3.960 0.016 0.000 0.219 387 G HA3 -0.195 3.775 3.960 0.016 0.000 0.219 387 G C 1.437 176.261 174.900 -0.126 0.000 1.141 387 G CA 0.726 45.746 45.100 -0.133 0.000 0.763 387 G HN 0.422 nan 8.290 nan 0.000 0.554 388 L N 0.510 121.629 121.223 -0.174 0.000 2.640 388 L HA 0.388 4.738 4.340 0.016 0.000 0.230 388 L C 1.510 178.287 176.870 -0.154 0.000 1.123 388 L CA -0.381 54.365 54.840 -0.157 0.000 0.900 388 L CB 0.003 41.975 42.059 -0.144 0.000 1.146 388 L HN 0.193 nan 8.230 nan 0.000 0.484 389 A N 1.350 124.084 122.820 -0.143 0.000 2.511 389 A HA 0.432 4.761 4.320 0.016 0.000 0.242 389 A C 0.153 177.766 177.584 0.048 0.000 1.069 389 A CA 0.264 52.284 52.037 -0.028 0.000 0.763 389 A CB 0.210 19.255 19.000 0.076 0.000 1.001 389 A HN 0.215 nan 8.150 nan 0.000 0.498 390 R N 1.302 121.861 120.500 0.098 0.000 2.836 390 R HA 0.401 4.751 4.340 0.016 0.000 0.269 390 R C 0.151 176.440 176.300 -0.018 0.000 1.010 390 R CA -0.761 55.370 56.100 0.052 0.000 0.930 390 R CB 1.476 31.754 30.300 -0.036 0.000 1.218 390 R HN 0.534 nan 8.270 nan 0.000 0.473 391 V N 1.444 121.218 119.914 -0.233 0.000 3.650 391 V HA 0.139 4.269 4.120 0.016 0.000 0.271 391 V C 0.939 176.832 176.094 -0.335 0.000 1.281 391 V CA 0.429 62.347 62.300 -0.637 0.000 1.120 391 V CB -0.098 31.306 31.823 -0.698 0.000 0.856 391 V HN 0.535 nan 8.190 nan 0.000 0.443 402 G N -0.444 108.380 108.800 0.041 0.000 5.253 402 G HA2 0.630 4.599 3.960 0.016 0.000 0.238 402 G HA3 0.630 4.599 3.960 0.016 0.000 0.238 402 G C 0.573 175.486 174.900 0.022 0.000 0.867 402 G CA 1.079 46.236 45.100 0.094 0.000 0.717 402 G HN 1.321 nan 8.290 nan 0.000 0.405 403 A N 0.345 123.166 122.820 0.002 0.000 3.152 403 A HA 0.842 5.172 4.320 0.016 0.000 0.206 403 A C 0.976 178.519 177.584 -0.068 0.000 2.224 403 A CA 0.557 52.566 52.037 -0.047 0.000 1.378 403 A CB 0.450 19.451 19.000 0.002 0.000 1.222 403 A HN 0.643 nan 8.150 nan 0.000 0.419 404 K N -0.142 120.232 120.400 -0.043 0.000 3.405 404 K HA -0.090 4.239 4.320 0.016 0.000 0.873 404 K C -1.001 175.538 176.600 -0.100 0.000 1.057 404 K CA 0.519 56.725 56.287 -0.135 0.000 1.232 404 K CB -1.817 30.619 32.500 -0.106 0.000 2.752 404 K HN 0.672 nan 8.250 nan 0.000 0.269 405 F N 2.276 122.234 119.950 0.013 0.000 2.450 405 F HA 0.593 5.130 4.527 0.016 0.000 0.339 405 F C -1.740 174.129 175.800 0.115 0.000 1.146 405 F CA -2.220 55.813 58.000 0.055 0.000 1.267 405 F CB -0.139 38.923 39.000 0.103 0.000 1.178 405 F HN 0.145 nan 8.300 nan 0.000 0.585 406 P HA 0.130 nan 4.420 nan 0.000 0.280 406 P C 0.935 178.523 177.300 0.481 0.000 1.386 406 P CA -0.285 62.997 63.100 0.303 0.000 0.899 406 P CB 0.739 32.545 31.700 0.177 0.000 1.098 407 I N 3.023 123.774 120.570 0.301 0.000 2.113 407 I HA -0.279 3.901 4.170 0.016 0.000 0.242 407 I C 1.791 178.073 176.117 0.276 0.000 1.064 407 I CA 1.886 63.336 61.300 0.251 0.000 1.320 407 I CB -1.289 36.764 38.000 0.088 0.000 1.028 407 I HN 0.396 nan 8.210 nan 0.000 0.406 408 K N -1.007 119.575 120.400 0.305 0.000 2.515 408 K HA -0.140 4.190 4.320 0.016 0.000 0.196 408 K C 1.707 178.384 176.600 0.128 0.000 1.038 408 K CA 0.703 57.070 56.287 0.133 0.000 0.967 408 K CB 0.011 32.480 32.500 -0.053 0.000 0.780 408 K HN 0.499 nan 8.250 nan 0.000 0.483 409 W N 0.912 122.386 121.300 0.290 0.000 2.998 409 W HA 0.108 4.777 4.660 0.015 0.000 0.336 409 W C -0.028 176.729 176.519 0.397 0.000 1.112 409 W CA -0.155 57.399 57.345 0.349 0.000 1.682 409 W CB 0.629 30.259 29.460 0.283 0.000 1.065 409 W HN -0.208 nan 8.180 nan 0.000 0.570 410 T N 1.626 116.459 114.554 0.464 0.000 2.806 410 T HA 0.490 4.849 4.350 0.016 0.000 0.290 410 T C 0.413 174.975 174.700 -0.230 0.000 0.966 410 T CA -0.301 61.943 62.100 0.240 0.000 1.060 410 T CB 1.983 71.049 68.868 0.330 0.000 0.927 410 T HN -0.015 nan 8.240 nan 0.000 0.485 411 A N 5.044 127.575 122.820 -0.481 0.000 2.483 411 A HA 0.336 4.666 4.320 0.016 0.000 0.238 411 A C -1.171 175.924 177.584 -0.815 0.000 1.070 411 A CA -1.095 50.281 52.037 -1.101 0.000 0.770 411 A CB -0.159 18.520 19.000 -0.535 0.000 1.008 411 A HN 0.534 nan 8.150 nan 0.000 0.497 412 P HA -0.189 nan 4.420 nan 0.000 0.216 412 P C 1.368 178.478 177.300 -0.317 0.000 1.150 412 P CA 1.548 64.342 63.100 -0.510 0.000 0.837 412 P CB 0.123 31.564 31.700 -0.431 0.000 0.786 413 E N 0.267 120.318 120.200 -0.248 0.000 2.274 413 E HA -0.103 4.257 4.350 0.016 0.000 0.194 413 E C 1.725 178.214 176.600 -0.185 0.000 0.996 413 E CA 1.441 57.818 56.400 -0.039 0.000 0.840 413 E CB -0.977 28.722 29.700 -0.002 0.000 0.772 413 E HN 0.146 nan 8.360 nan 0.000 0.491 414 A N 1.373 123.922 122.820 -0.451 0.000 1.930 414 A HA 0.063 4.393 4.320 0.016 0.000 0.215 414 A C 2.344 179.527 177.584 -0.670 0.000 1.176 414 A CA 0.839 52.359 52.037 -0.862 0.000 0.632 414 A CB -0.426 17.755 19.000 -1.364 0.000 0.819 414 A HN 0.229 nan 8.150 nan 0.000 0.445 415 I N -0.054 120.271 120.570 -0.408 0.000 2.233 415 I HA -0.182 3.998 4.170 0.016 0.000 0.243 415 I C 1.928 177.914 176.117 -0.218 0.000 1.093 415 I CA 1.056 62.240 61.300 -0.194 0.000 1.380 415 I CB -0.266 37.657 38.000 -0.128 0.000 1.067 415 I HN 0.248 nan 8.210 nan 0.000 0.413 416 N N 0.149 118.638 118.700 -0.351 0.000 2.333 416 N HA -0.009 4.741 4.740 0.016 0.000 0.178 416 N C 0.927 175.937 175.510 -0.832 0.000 1.018 416 N CA 1.188 53.864 53.050 -0.624 0.000 0.882 416 N CB 0.156 38.134 38.487 -0.849 0.000 0.984 416 N HN 0.271 nan 8.380 nan 0.000 0.434 417 F N -1.153 118.721 119.950 -0.127 0.000 2.772 417 F HA 0.384 4.920 4.527 0.016 0.000 0.316 417 F C 1.365 177.104 175.800 -0.102 0.000 1.114 417 F CA -0.410 57.532 58.000 -0.097 0.000 1.191 417 F CB 0.250 39.193 39.000 -0.096 0.000 1.065 417 F HN -0.077 nan 8.300 nan 0.000 0.534 418 G N 0.752 109.526 108.800 -0.043 0.000 2.203 418 G HA2 -0.353 3.617 3.960 0.016 0.000 0.263 418 G HA3 -0.353 3.617 3.960 0.016 0.000 0.263 418 G C 0.206 175.087 174.900 -0.032 0.000 1.012 418 G CA 0.349 45.434 45.100 -0.026 0.000 0.749 418 G HN 0.487 nan 8.290 nan 0.000 0.512 419 C N 1.347 120.544 119.300 -0.173 0.000 2.116 419 C HA 0.691 5.161 4.460 0.016 0.000 0.367 419 C C 0.386 175.228 174.990 -0.246 0.000 1.039 419 C CA -1.426 57.525 59.018 -0.111 0.000 1.465 419 C CB -1.961 25.745 27.740 -0.055 0.000 1.783 419 C HN 0.281 nan 8.230 nan 0.000 0.470 420 F N 4.424 124.340 119.950 -0.056 0.000 2.405 420 F HA 0.513 5.049 4.527 0.016 0.000 0.355 420 F C 1.111 176.908 175.800 -0.005 0.000 1.121 420 F CA 0.098 58.072 58.000 -0.044 0.000 1.112 420 F CB 1.382 40.337 39.000 -0.074 0.000 1.126 420 F HN 0.578 nan 8.300 nan 0.000 0.481 421 T N -0.105 114.548 114.554 0.165 0.000 2.804 421 T HA 0.328 4.687 4.350 0.016 0.000 0.290 421 T C 0.563 175.364 174.700 0.169 0.000 1.099 421 T CA -0.707 61.469 62.100 0.128 0.000 1.011 421 T CB 1.303 70.212 68.868 0.069 0.000 1.291 421 T HN 0.347 nan 8.240 nan 0.000 0.523 422 I N 0.844 121.507 120.570 0.155 0.000 2.335 422 I HA -0.052 4.128 4.170 0.016 0.000 0.251 422 I C 2.060 178.307 176.117 0.217 0.000 1.129 422 I CA 1.567 62.998 61.300 0.218 0.000 1.402 422 I CB -0.439 37.677 38.000 0.193 0.000 1.069 422 I HN 0.541 nan 8.210 nan 0.000 0.424 423 K N 0.145 120.623 120.400 0.131 0.000 2.217 423 K HA -0.041 4.289 4.320 0.016 0.000 0.202 423 K C 2.289 178.990 176.600 0.168 0.000 1.051 423 K CA 1.335 57.680 56.287 0.097 0.000 0.952 423 K CB -0.440 32.094 32.500 0.057 0.000 0.736 423 K HN 0.564 nan 8.250 nan 0.000 0.453 424 S N 0.619 116.422 115.700 0.173 0.000 2.406 424 S HA -0.095 4.384 4.470 0.016 0.000 0.228 424 S C 1.682 176.490 174.600 0.346 0.000 1.020 424 S CA 1.076 59.392 58.200 0.192 0.000 0.965 424 S CB -0.386 62.844 63.200 0.050 0.000 0.798 424 S HN 0.326 nan 8.310 nan 0.000 0.488 425 N N 0.923 119.848 118.700 0.375 0.000 2.244 425 N HA -0.029 4.720 4.740 0.016 0.000 0.183 425 N C 1.554 177.412 175.510 0.579 0.000 1.016 425 N CA 1.133 54.476 53.050 0.490 0.000 0.866 425 N CB -0.268 38.524 38.487 0.509 0.000 0.980 425 N HN 0.221 nan 8.380 nan 0.000 0.430 426 V N 0.890 121.011 119.914 0.344 0.000 2.343 426 V HA -0.240 3.890 4.120 0.016 0.000 0.247 426 V C 1.945 178.244 176.094 0.342 0.000 1.051 426 V CA 1.379 63.709 62.300 0.051 0.000 1.036 426 V CB -0.618 31.037 31.823 -0.280 0.000 0.654 426 V HN 0.585 nan 8.190 nan 0.000 0.451 427 W N 1.281 122.729 121.300 0.247 0.000 2.317 427 W HA -0.263 4.406 4.660 0.016 0.000 0.318 427 W C 2.583 179.377 176.519 0.458 0.000 1.227 427 W CA 2.474 60.042 57.345 0.371 0.000 1.269 427 W CB -0.687 28.936 29.460 0.271 0.000 1.155 427 W HN 0.355 nan 8.180 nan 0.000 0.484 428 S N 0.591 116.752 115.700 0.767 0.000 2.383 428 S HA -0.256 4.224 4.470 0.016 0.000 0.229 428 S C 1.541 176.496 174.600 0.593 0.000 1.030 428 S CA 1.677 60.295 58.200 0.697 0.000 1.002 428 S CB -1.093 62.474 63.200 0.612 0.000 0.829 428 S HN 0.350 nan 8.310 nan 0.000 0.467 429 F N 2.617 122.811 119.950 0.406 0.000 2.171 429 F HA 0.019 4.554 4.527 0.013 0.000 0.300 429 F C 2.273 178.199 175.800 0.210 0.000 1.090 429 F CA 1.170 59.363 58.000 0.322 0.000 1.293 429 F CB -0.917 38.339 39.000 0.426 0.000 1.013 429 F HN 0.214 nan 8.300 nan 0.000 0.486 430 G N 1.047 109.944 108.800 0.162 0.000 2.422 430 G HA2 -0.212 3.757 3.960 0.016 0.000 0.218 430 G HA3 -0.212 3.757 3.960 0.016 0.000 0.218 430 G C 1.654 176.669 174.900 0.193 0.000 1.146 430 G CA 1.052 46.078 45.100 -0.124 0.000 0.769 430 G HN 0.367 nan 8.290 nan 0.000 0.547 431 I N 0.567 121.381 120.570 0.407 0.000 2.252 431 I HA -0.065 4.115 4.170 0.016 0.000 0.245 431 I C 2.576 178.832 176.117 0.231 0.000 1.102 431 I CA 0.694 62.142 61.300 0.247 0.000 1.385 431 I CB -1.038 36.973 38.000 0.019 0.000 1.064 431 I HN 0.156 nan 8.210 nan 0.000 0.414 432 L N 0.853 122.215 121.223 0.233 0.000 2.131 432 L HA -0.166 4.184 4.340 0.016 0.000 0.210 432 L C 2.220 179.049 176.870 -0.069 0.000 1.092 432 L CA 1.631 56.557 54.840 0.145 0.000 0.759 432 L CB -0.857 41.255 42.059 0.088 0.000 0.903 432 L HN 0.058 nan 8.230 nan 0.000 0.435 433 L N -1.389 119.693 121.223 -0.234 0.000 2.046 433 L HA -0.228 4.122 4.340 0.016 0.000 0.208 433 L C 2.424 179.246 176.870 -0.081 0.000 1.077 433 L CA 2.057 56.743 54.840 -0.257 0.000 0.747 433 L CB -1.294 40.548 42.059 -0.362 0.000 0.896 433 L HN 0.477 nan 8.230 nan 0.000 0.432 434 Y N 0.611 120.871 120.300 -0.068 0.000 2.114 434 Y HA -0.304 4.256 4.550 0.017 0.000 0.282 434 Y C 2.470 178.348 175.900 -0.037 0.000 1.165 434 Y CA 2.088 60.176 58.100 -0.020 0.000 1.148 434 Y CB -0.213 38.258 38.460 0.019 0.000 0.972 434 Y HN 0.282 nan 8.280 nan 0.000 0.504 435 E N 0.229 120.464 120.200 0.058 0.000 2.097 435 E HA -0.245 4.115 4.350 0.016 0.000 0.196 435 E C 2.210 178.736 176.600 -0.124 0.000 1.000 435 E CA 1.797 58.195 56.400 -0.003 0.000 0.804 435 E CB -0.276 29.550 29.700 0.209 0.000 0.740 435 E HN 0.598 nan 8.360 nan 0.000 0.454 436 I N 0.112 120.606 120.570 -0.127 0.000 2.163 436 I HA -0.243 3.937 4.170 0.016 0.000 0.240 436 I C 2.406 178.325 176.117 -0.330 0.000 1.081 436 I CA 0.650 61.849 61.300 -0.167 0.000 1.353 436 I CB -0.167 37.765 38.000 -0.113 0.000 1.054 436 I HN -0.014 nan 8.210 nan 0.000 0.407 437 V N 0.974 120.708 119.914 -0.301 0.000 2.332 437 V HA -0.298 3.832 4.120 0.016 0.000 0.248 437 V C 2.461 178.340 176.094 -0.359 0.000 1.055 437 V CA 2.602 64.713 62.300 -0.316 0.000 1.038 437 V CB -0.880 30.825 31.823 -0.196 0.000 0.651 437 V HN 0.670 nan 8.190 nan 0.000 0.450 438 T N -4.559 109.778 114.554 -0.362 0.000 3.129 438 T HA 0.013 4.373 4.350 0.016 0.000 0.251 438 T C 0.493 175.204 174.700 0.017 0.000 1.117 438 T CA -0.087 61.876 62.100 -0.229 0.000 1.034 438 T CB -0.424 68.143 68.868 -0.502 0.000 0.968 438 T HN 0.445 nan 8.240 nan 0.000 0.526 439 Y N 0.972 121.206 120.300 -0.110 0.000 3.038 439 Y HA -0.035 4.524 4.550 0.014 0.000 0.176 439 Y C 1.302 177.173 175.900 -0.048 0.000 1.628 439 Y CA 0.569 58.635 58.100 -0.057 0.000 1.020 439 Y CB -2.180 36.247 38.460 -0.054 0.000 1.423 439 Y HN 0.646 nan 8.280 nan 0.000 0.418 440 G N 0.226 109.047 108.800 0.034 0.000 2.198 440 G HA2 -0.321 3.648 3.960 0.016 0.000 0.257 440 G HA3 -0.321 3.648 3.960 0.016 0.000 0.257 440 G C 0.233 175.183 174.900 0.084 0.000 1.042 440 G CA 0.155 45.297 45.100 0.071 0.000 0.791 440 G HN 0.505 nan 8.290 nan 0.000 0.502 441 K N -0.671 119.747 120.400 0.030 0.000 2.237 441 K HA 0.475 4.805 4.320 0.016 0.000 0.270 441 K C 0.672 177.401 176.600 0.215 0.000 1.015 441 K CA -0.905 55.430 56.287 0.081 0.000 0.949 441 K CB 1.236 33.741 32.500 0.009 0.000 0.976 441 K HN 0.180 nan 8.250 nan 0.000 0.472 442 I N 3.948 124.645 120.570 0.212 0.000 2.648 442 I HA 0.004 4.183 4.170 0.016 0.000 0.284 442 I C -2.228 173.991 176.117 0.169 0.000 1.153 442 I CA -1.771 59.653 61.300 0.206 0.000 1.426 442 I CB 0.445 38.540 38.000 0.158 0.000 1.381 442 I HN 0.425 nan 8.210 nan 0.000 0.571 443 P HA 0.044 nan 4.420 nan 0.000 0.269 443 P C -1.240 175.876 177.300 -0.307 0.000 1.215 443 P CA 0.308 63.063 63.100 -0.575 0.000 0.780 443 P CB 0.033 31.222 31.700 -0.851 0.000 0.898 444 Y N -1.371 118.709 120.300 -0.366 0.000 2.983 444 Y HA -0.179 4.381 4.550 0.017 0.000 0.185 444 Y C -1.854 173.991 175.900 -0.091 0.000 1.476 444 Y CA -0.567 57.422 58.100 -0.185 0.000 0.866 444 Y CB -2.573 35.779 38.460 -0.180 0.000 1.331 444 Y HN 0.380 nan 8.280 nan 0.000 0.403 445 P HA 0.249 nan 4.420 nan 0.000 0.268 445 P C 1.167 178.499 177.300 0.054 0.000 1.204 445 P CA 1.664 64.806 63.100 0.070 0.000 0.768 445 P CB 1.076 32.828 31.700 0.086 0.000 0.842 446 G N 2.191 111.017 108.800 0.042 0.000 2.225 446 G HA2 -0.258 3.711 3.960 0.016 0.000 0.254 446 G HA3 -0.258 3.711 3.960 0.016 0.000 0.254 446 G C 0.258 175.157 174.900 -0.001 0.000 0.988 446 G CA -0.334 44.778 45.100 0.020 0.000 0.625 446 G HN 0.560 nan 8.290 nan 0.000 0.527 447 R N 1.491 121.991 120.500 -0.000 0.000 2.407 447 R HA 0.536 4.886 4.340 0.016 0.000 0.303 447 R C 0.824 177.102 176.300 -0.038 0.000 0.981 447 R CA 0.225 56.298 56.100 -0.045 0.000 0.905 447 R CB 1.018 31.262 30.300 -0.092 0.000 1.099 447 R HN 0.383 nan 8.270 nan 0.000 0.459 448 T N -0.276 114.246 114.554 -0.054 0.000 2.828 448 T HA 0.067 4.426 4.350 0.016 0.000 0.290 448 T C 1.169 175.826 174.700 -0.071 0.000 1.019 448 T CA -0.816 61.259 62.100 -0.042 0.000 1.031 448 T CB 0.728 69.572 68.868 -0.039 0.000 1.001 448 T HN 0.384 nan 8.240 nan 0.000 0.531 449 N N 1.130 119.803 118.700 -0.045 0.000 2.091 449 N HA -0.178 4.571 4.740 0.016 0.000 0.193 449 N C 2.193 177.647 175.510 -0.093 0.000 1.021 449 N CA 1.829 54.844 53.050 -0.059 0.000 0.862 449 N CB -1.168 37.304 38.487 -0.024 0.000 1.018 449 N HN 0.845 nan 8.380 nan 0.000 0.429 450 A N 1.455 124.229 122.820 -0.078 0.000 1.841 450 A HA -0.198 4.132 4.320 0.016 0.000 0.216 450 A C 1.860 179.375 177.584 -0.115 0.000 1.199 450 A CA 2.010 53.997 52.037 -0.084 0.000 0.621 450 A CB -0.874 18.087 19.000 -0.064 0.000 0.835 450 A HN 0.190 nan 8.150 nan 0.000 0.445 451 D N -0.422 119.904 120.400 -0.122 0.000 2.170 451 D HA -0.142 4.507 4.640 0.016 0.000 0.193 451 D C 1.712 177.877 176.300 -0.225 0.000 1.004 451 D CA 1.517 55.423 54.000 -0.157 0.000 0.860 451 D CB -0.589 40.118 40.800 -0.155 0.000 0.931 451 D HN 0.174 nan 8.370 nan 0.000 0.448 452 V N 0.223 119.974 119.914 -0.272 0.000 3.383 452 V HA -0.109 4.020 4.120 0.016 0.000 0.272 452 V C 1.709 177.585 176.094 -0.364 0.000 1.181 452 V CA 1.282 63.315 62.300 -0.446 0.000 1.171 452 V CB -0.224 31.253 31.823 -0.575 0.000 0.800 452 V HN 0.285 nan 8.190 nan 0.000 0.515 453 M N -3.038 116.421 119.600 -0.234 0.000 1.681 453 M HA 0.030 4.519 4.480 0.016 0.000 0.257 453 M C 1.810 178.030 176.300 -0.134 0.000 0.989 453 M CA 0.978 56.172 55.300 -0.178 0.000 0.992 453 M CB 0.080 32.586 32.600 -0.156 0.000 1.904 453 M HN 0.052 nan 8.290 nan 0.000 0.692 454 S N 1.278 116.904 115.700 -0.123 0.000 2.435 454 S HA -0.277 4.203 4.470 0.016 0.000 0.250 454 S C 1.806 176.345 174.600 -0.103 0.000 1.065 454 S CA 2.888 61.025 58.200 -0.105 0.000 1.243 454 S CB -0.532 62.605 63.200 -0.106 0.000 1.158 454 S HN 0.694 nan 8.310 nan 0.000 0.430 455 A N 0.853 123.586 122.820 -0.146 0.000 1.972 455 A HA 0.083 4.413 4.320 0.016 0.000 0.219 455 A C 2.308 179.891 177.584 -0.003 0.000 1.169 455 A CA 1.478 53.439 52.037 -0.126 0.000 0.635 455 A CB -0.709 18.092 19.000 -0.331 0.000 0.810 455 A HN 0.607 nan 8.150 nan 0.000 0.446 456 L N 0.393 121.591 121.223 -0.042 0.000 2.046 456 L HA -0.186 4.163 4.340 0.016 0.000 0.208 456 L C 2.933 179.804 176.870 0.003 0.000 1.077 456 L CA 1.642 56.487 54.840 0.009 0.000 0.747 456 L CB -0.560 41.453 42.059 -0.077 0.000 0.896 456 L HN 0.608 nan 8.230 nan 0.000 0.432 457 S N -1.089 114.587 115.700 -0.039 0.000 2.500 457 S HA -0.155 4.324 4.470 0.016 0.000 0.239 457 S C 1.536 176.140 174.600 0.006 0.000 0.989 457 S CA 0.713 58.895 58.200 -0.030 0.000 0.951 457 S CB -0.143 63.023 63.200 -0.057 0.000 0.759 457 S HN 0.441 nan 8.310 nan 0.000 0.523 458 Q N 0.499 120.314 119.800 0.025 0.000 2.198 458 Q HA 0.327 4.677 4.340 0.016 0.000 0.209 458 Q C 1.041 177.091 176.000 0.084 0.000 0.848 458 Q CA 0.450 56.280 55.803 0.045 0.000 0.974 458 Q CB 0.307 29.066 28.738 0.035 0.000 1.115 458 Q HN 0.733 nan 8.270 nan 0.000 0.494 459 G N 1.650 110.509 108.800 0.099 0.000 2.212 459 G HA2 -0.336 3.634 3.960 0.016 0.000 0.255 459 G HA3 -0.336 3.634 3.960 0.016 0.000 0.255 459 G C -0.474 174.513 174.900 0.145 0.000 1.062 459 G CA 0.118 45.287 45.100 0.116 0.000 0.815 459 G HN 0.439 nan 8.290 nan 0.000 0.497 460 Y N 1.369 121.700 120.300 0.050 0.000 2.316 460 Y HA 0.709 5.269 4.550 0.016 0.000 0.331 460 Y C 0.442 176.389 175.900 0.078 0.000 1.083 460 Y CA -0.902 57.229 58.100 0.052 0.000 1.206 460 Y CB 0.688 39.157 38.460 0.016 0.000 1.195 460 Y HN 0.219 nan 8.280 nan 0.000 0.497 461 R N 5.983 126.075 120.500 -0.679 0.000 2.750 461 R HA 0.357 4.707 4.340 0.016 0.000 0.281 461 R C -0.857 174.908 176.300 -0.892 0.000 0.972 461 R CA -1.209 54.564 56.100 -0.546 0.000 0.912 461 R CB 1.833 32.047 30.300 -0.143 0.000 1.187 461 R HN 0.889 nan 8.270 nan 0.000 0.464 462 M N 4.452 123.737 119.600 -0.525 0.000 2.269 462 M HA 0.092 4.581 4.480 0.016 0.000 0.350 462 M C -1.676 174.602 176.300 -0.038 0.000 1.429 462 M CA -0.896 54.231 55.300 -0.287 0.000 1.063 462 M CB 0.422 32.775 32.600 -0.412 0.000 1.841 462 M HN 0.112 nan 8.290 nan 0.000 0.455 463 P HA 0.043 nan 4.420 nan 0.000 0.271 463 P C -0.659 176.593 177.300 -0.079 0.000 1.218 463 P CA -0.195 62.896 63.100 -0.014 0.000 0.780 463 P CB 0.408 32.098 31.700 -0.016 0.000 0.901 464 R N 3.117 123.353 120.500 -0.439 0.000 2.481 464 R HA -0.017 4.333 4.340 0.016 0.000 0.291 464 R C 0.629 176.758 176.300 -0.284 0.000 0.934 464 R CA 0.413 56.019 56.100 -0.825 0.000 1.116 464 R CB -0.003 29.632 30.300 -1.108 0.000 0.895 464 R HN 0.493 nan 8.270 nan 0.000 0.410 465 M N 2.332 121.844 119.600 -0.146 0.000 2.367 465 M HA 0.316 4.805 4.480 0.016 0.000 0.339 465 M C -0.500 175.771 176.300 -0.047 0.000 1.177 465 M CA -0.500 54.786 55.300 -0.025 0.000 1.068 465 M CB 1.304 33.946 32.600 0.070 0.000 1.602 465 M HN 0.434 nan 8.290 nan 0.000 0.457 466 E N 1.838 122.024 120.200 -0.024 0.000 2.442 466 E HA 0.039 4.399 4.350 0.016 0.000 0.262 466 E C -0.162 176.433 176.600 -0.008 0.000 1.004 466 E CA 0.383 56.772 56.400 -0.019 0.000 0.928 466 E CB 0.150 29.846 29.700 -0.006 0.000 0.937 466 E HN 0.746 nan 8.360 nan 0.000 0.446 467 N N 0.281 118.980 118.700 -0.002 0.000 2.776 467 N HA -0.193 4.556 4.740 0.016 0.000 0.250 467 N C -1.200 174.315 175.510 0.009 0.000 1.112 467 N CA 0.891 53.950 53.050 0.015 0.000 0.733 467 N CB -1.742 36.770 38.487 0.042 0.000 1.097 467 N HN 0.439 nan 8.380 nan 0.000 0.558 468 C N 1.767 121.066 119.300 -0.002 0.000 2.322 468 C HA 0.499 4.968 4.460 0.016 0.000 0.324 468 C C -2.146 172.862 174.990 0.031 0.000 1.249 468 C CA -1.586 57.439 59.018 0.010 0.000 1.453 468 C CB 0.944 28.688 27.740 0.008 0.000 2.145 468 C HN 0.171 nan 8.230 nan 0.000 0.466 469 P HA 0.166 nan 4.420 nan 0.000 0.269 469 P C 0.434 177.799 177.300 0.108 0.000 1.209 469 P CA 0.440 63.590 63.100 0.083 0.000 0.776 469 P CB 0.860 32.641 31.700 0.135 0.000 0.876 470 D N 2.352 122.798 120.400 0.076 0.000 2.126 470 D HA -0.209 4.441 4.640 0.016 0.000 0.190 470 D C 1.476 177.855 176.300 0.133 0.000 1.001 470 D CA 1.766 55.830 54.000 0.106 0.000 0.841 470 D CB -0.367 40.466 40.800 0.056 0.000 0.949 470 D HN 0.481 nan 8.370 nan 0.000 0.446 471 E N 0.388 120.644 120.200 0.093 0.000 2.153 471 E HA -0.096 4.263 4.350 0.016 0.000 0.194 471 E C 2.001 178.746 176.600 0.243 0.000 0.988 471 E CA 0.070 56.536 56.400 0.109 0.000 0.811 471 E CB -0.226 29.441 29.700 -0.055 0.000 0.746 471 E HN 0.171 nan 8.360 nan 0.000 0.466 472 L N -0.299 121.107 121.223 0.305 0.000 2.044 472 L HA -0.135 4.214 4.340 0.016 0.000 0.205 472 L C 2.070 178.963 176.870 0.038 0.000 1.075 472 L CA 1.712 56.645 54.840 0.156 0.000 0.747 472 L CB -0.745 41.369 42.059 0.092 0.000 0.903 472 L HN 0.238 nan 8.230 nan 0.000 0.435 473 Y N 1.286 121.558 120.300 -0.047 0.000 2.274 473 Y HA -0.252 4.308 4.550 0.015 0.000 0.290 473 Y C 2.253 178.064 175.900 -0.149 0.000 1.145 473 Y CA 1.785 59.820 58.100 -0.109 0.000 1.203 473 Y CB -0.218 38.211 38.460 -0.052 0.000 0.984 473 Y HN 0.311 nan 8.280 nan 0.000 0.533 474 D N 0.179 120.492 120.400 -0.147 0.000 2.144 474 D HA -0.179 4.471 4.640 0.016 0.000 0.199 474 D C 2.258 178.413 176.300 -0.242 0.000 0.984 474 D CA 1.787 55.662 54.000 -0.208 0.000 0.834 474 D CB -0.274 40.496 40.800 -0.051 0.000 0.955 474 D HN 0.468 nan 8.370 nan 0.000 0.465 475 I N 0.335 120.799 120.570 -0.176 0.000 2.252 475 I HA -0.232 3.947 4.170 0.016 0.000 0.245 475 I C 2.523 178.411 176.117 -0.381 0.000 1.102 475 I CA 0.771 61.966 61.300 -0.174 0.000 1.385 475 I CB -0.210 37.737 38.000 -0.089 0.000 1.064 475 I HN -0.066 nan 8.210 nan 0.000 0.414 476 M N 0.891 120.154 119.600 -0.562 0.000 2.080 476 M HA -0.238 4.252 4.480 0.016 0.000 0.260 476 M C 2.889 178.320 176.300 -1.449 0.000 1.068 476 M CA 2.490 57.144 55.300 -1.076 0.000 1.109 476 M CB -0.633 31.329 32.600 -1.063 0.000 1.342 476 M HN 0.262 nan 8.290 nan 0.000 0.405 477 K N 0.356 120.125 120.400 -1.053 0.000 2.103 477 K HA -0.125 4.204 4.320 0.016 0.000 0.207 477 K C 1.530 177.852 176.600 -0.464 0.000 1.048 477 K CA 2.008 57.852 56.287 -0.737 0.000 0.930 477 K CB -1.174 30.928 32.500 -0.662 0.000 0.716 477 K HN 0.444 nan 8.250 nan 0.000 0.444 478 M N 0.007 119.365 119.600 -0.402 0.000 2.117 478 M HA -0.125 4.364 4.480 0.016 0.000 0.262 478 M C 2.486 178.651 176.300 -0.224 0.000 1.065 478 M CA 1.504 56.662 55.300 -0.236 0.000 1.114 478 M CB -0.448 32.061 32.600 -0.152 0.000 1.361 478 M HN 0.464 nan 8.290 nan 0.000 0.408 479 C N -0.821 118.260 119.300 -0.364 0.000 2.449 479 C HA -0.121 4.349 4.460 0.016 0.000 0.283 479 C C 1.494 176.397 174.990 -0.144 0.000 1.453 479 C CA 0.164 59.021 59.018 -0.268 0.000 1.779 479 C CB -1.306 26.233 27.740 -0.335 0.000 1.779 479 C HN 0.663 nan 8.230 nan 0.000 0.546 480 W N 0.934 122.018 121.300 -0.359 0.000 3.123 480 W HA 0.281 4.951 4.660 0.016 0.000 0.383 480 W C 0.498 176.974 176.519 -0.072 0.000 1.102 480 W CA -1.229 55.761 57.345 -0.592 0.000 1.865 480 W CB -0.753 28.183 29.460 -0.872 0.000 1.111 480 W HN 0.269 nan 8.180 nan 0.000 0.621 481 K N 1.499 122.001 120.400 0.170 0.000 2.472 481 K HA -0.082 4.248 4.320 0.016 0.000 0.280 481 K C 1.204 177.964 176.600 0.265 0.000 1.028 481 K CA 0.267 56.650 56.287 0.159 0.000 1.045 481 K CB 1.374 33.913 32.500 0.065 0.000 0.902 481 K HN -0.082 nan 8.250 nan 0.000 0.478 482 E N 3.407 123.742 120.200 0.226 0.000 2.065 482 E HA -0.196 4.164 4.350 0.016 0.000 0.201 482 E C -0.232 176.450 176.600 0.137 0.000 1.016 482 E CA 1.721 58.242 56.400 0.203 0.000 0.818 482 E CB 0.219 29.998 29.700 0.131 0.000 0.749 482 E HN 0.261 nan 8.360 nan 0.000 0.453 483 K N 0.642 121.096 120.400 0.089 0.000 2.378 483 K HA 0.131 4.461 4.320 0.016 0.000 0.288 483 K C 0.760 177.396 176.600 0.060 0.000 1.057 483 K CA 0.532 56.849 56.287 0.049 0.000 0.971 483 K CB 1.051 33.564 32.500 0.022 0.000 0.975 483 K HN 0.251 nan 8.250 nan 0.000 0.475 484 A N 4.306 127.155 122.820 0.049 0.000 1.948 484 A HA -0.242 4.088 4.320 0.016 0.000 0.220 484 A C 1.881 179.481 177.584 0.027 0.000 1.177 484 A CA 1.845 53.915 52.037 0.054 0.000 0.636 484 A CB -0.351 18.664 19.000 0.024 0.000 0.815 484 A HN 0.856 nan 8.150 nan 0.000 0.449 485 E N 0.039 120.241 120.200 0.004 0.000 2.265 485 E HA -0.197 4.163 4.350 0.016 0.000 0.196 485 E C 1.020 177.606 176.600 -0.023 0.000 0.996 485 E CA 1.288 57.680 56.400 -0.013 0.000 0.832 485 E CB -0.354 29.334 29.700 -0.020 0.000 0.756 485 E HN 0.773 nan 8.360 nan 0.000 0.491 486 E N 0.819 121.011 120.200 -0.013 0.000 2.465 486 E HA 0.107 4.466 4.350 0.016 0.000 0.191 486 E C 0.048 176.621 176.600 -0.044 0.000 1.053 486 E CA -0.230 56.151 56.400 -0.031 0.000 0.869 486 E CB 0.332 30.022 29.700 -0.016 0.000 0.977 486 E HN 0.183 nan 8.360 nan 0.000 0.483 487 R N 1.653 122.134 120.500 -0.032 0.000 2.500 487 R HA 0.299 4.649 4.340 0.016 0.000 0.277 487 R C -2.348 173.884 176.300 -0.114 0.000 1.026 487 R CA -1.895 54.174 56.100 -0.051 0.000 1.058 487 R CB 0.298 30.605 30.300 0.012 0.000 1.078 487 R HN -0.085 nan 8.270 nan 0.000 0.509 488 P HA 0.042 nan 4.420 nan 0.000 0.275 488 P C -0.276 176.917 177.300 -0.179 0.000 1.266 488 P CA -0.398 62.589 63.100 -0.189 0.000 0.793 488 P CB 0.357 31.999 31.700 -0.098 0.000 1.074 489 T N -3.137 111.350 114.554 -0.112 0.000 2.902 489 T HA 0.312 4.672 4.350 0.016 0.000 0.280 489 T C 0.763 175.396 174.700 -0.112 0.000 0.992 489 T CA -0.234 61.814 62.100 -0.088 0.000 1.015 489 T CB -0.010 68.867 68.868 0.015 0.000 1.044 489 T HN 0.050 nan 8.240 nan 0.000 0.520 490 F N 0.067 119.991 119.950 -0.043 0.000 2.502 490 F HA 0.106 4.643 4.527 0.017 0.000 0.298 490 F C 2.143 177.891 175.800 -0.086 0.000 1.111 490 F CA 0.657 58.577 58.000 -0.133 0.000 1.445 490 F CB -0.516 38.381 39.000 -0.172 0.000 1.081 490 F HN 0.657 nan 8.300 nan 0.000 0.558 491 D N -1.205 119.281 120.400 0.143 0.000 2.123 491 D HA -0.235 4.415 4.640 0.016 0.000 0.200 491 D C 2.105 178.460 176.300 0.092 0.000 0.976 491 D CA 1.040 55.101 54.000 0.102 0.000 0.831 491 D CB -0.255 40.604 40.800 0.097 0.000 0.974 491 D HN 0.306 nan 8.370 nan 0.000 0.469 492 Y N 0.714 121.005 120.300 -0.016 0.000 2.224 492 Y HA -0.111 4.450 4.550 0.018 0.000 0.289 492 Y C 1.885 177.766 175.900 -0.030 0.000 1.146 492 Y CA 1.343 59.428 58.100 -0.026 0.000 1.182 492 Y CB -0.206 38.226 38.460 -0.046 0.000 0.983 492 Y HN -0.008 nan 8.280 nan 0.000 0.524 493 L N 0.027 121.262 121.223 0.021 0.000 2.017 493 L HA -0.266 4.084 4.340 0.016 0.000 0.208 493 L C 2.715 179.544 176.870 -0.069 0.000 1.073 493 L CA 1.954 56.764 54.840 -0.049 0.000 0.745 493 L CB -0.727 41.277 42.059 -0.092 0.000 0.894 493 L HN 0.284 nan 8.230 nan 0.000 0.432 494 Q N -0.363 119.414 119.800 -0.037 0.000 2.084 494 Q HA -0.186 4.164 4.340 0.016 0.000 0.202 494 Q C 2.312 178.277 176.000 -0.059 0.000 0.978 494 Q CA 1.894 57.681 55.803 -0.026 0.000 0.844 494 Q CB 0.106 28.846 28.738 0.003 0.000 0.898 494 Q HN 0.439 nan 8.270 nan 0.000 0.426 495 S N -0.128 115.519 115.700 -0.089 0.000 2.354 495 S HA -0.146 4.334 4.470 0.016 0.000 0.219 495 S C 1.965 176.463 174.600 -0.170 0.000 1.035 495 S CA 1.442 59.573 58.200 -0.114 0.000 1.037 495 S CB -0.420 62.703 63.200 -0.128 0.000 0.956 495 S HN 0.273 nan 8.310 nan 0.000 0.428 496 V N 1.924 121.654 119.914 -0.306 0.000 2.469 496 V HA -0.165 3.965 4.120 0.016 0.000 0.251 496 V C 2.107 178.136 176.094 -0.108 0.000 1.064 496 V CA 1.469 63.605 62.300 -0.272 0.000 1.066 496 V CB -0.651 30.891 31.823 -0.468 0.000 0.667 496 V HN 0.374 nan 8.190 nan 0.000 0.461 497 L N -0.647 120.496 121.223 -0.133 0.000 2.072 497 L HA -0.115 4.235 4.340 0.016 0.000 0.205 497 L C 2.298 179.065 176.870 -0.171 0.000 1.079 497 L CA 1.334 56.066 54.840 -0.180 0.000 0.752 497 L CB -0.599 41.386 42.059 -0.124 0.000 0.906 497 L HN 0.307 nan 8.230 nan 0.000 0.436 498 D N 0.005 120.329 120.400 -0.125 0.000 2.263 498 D HA -0.128 4.522 4.640 0.016 0.000 0.208 498 D C 0.266 176.358 176.300 -0.346 0.000 0.971 498 D CA 1.009 54.925 54.000 -0.139 0.000 0.867 498 D CB -0.170 40.602 40.800 -0.047 0.000 0.929 498 D HN 0.317 nan 8.370 nan 0.000 0.492 499 D N -0.368 119.859 120.400 -0.287 0.000 2.631 499 D HA 0.134 4.784 4.640 0.016 0.000 0.227 499 D C 0.437 176.615 176.300 -0.203 0.000 1.146 499 D CA -0.140 53.580 54.000 -0.466 0.000 1.009 499 D CB -0.271 40.433 40.800 -0.160 0.000 1.057 499 D HN 0.196 nan 8.370 nan 0.000 0.509 500 F N -0.618 118.923 119.950 -0.681 0.000 2.729 500 F HA 0.012 4.548 4.527 0.016 0.000 0.304 500 F C 0.008 175.686 175.800 -0.203 0.000 1.008 500 F CA -0.465 57.337 58.000 -0.330 0.000 1.188 500 F CB 0.525 39.402 39.000 -0.205 0.000 0.980 500 F HN -0.090 nan 8.300 nan 0.000 0.627 501 Y N 0.000 120.382 120.300 0.136 0.000 2.660 501 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 501 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 501 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 501 Y HN 0.000 nan 8.280 nan 0.000 0.758