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 2gst_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.352 177.300 0.087 0.000 1.155 1 P CA 0.000 63.137 63.100 0.061 0.000 0.800 1 P CB 0.000 31.727 31.700 0.045 0.000 0.726 2 M N 0.077 119.751 119.600 0.124 0.000 2.241 2 M HA 0.369 4.853 4.480 0.006 0.000 0.335 2 M C -0.296 176.099 176.300 0.159 0.000 1.122 2 M CA -0.288 55.097 55.300 0.141 0.000 1.164 2 M CB 0.320 33.015 32.600 0.158 0.000 1.459 2 M HN 0.191 nan 8.290 nan 0.000 0.461 3 I N 2.750 123.412 120.570 0.153 0.000 2.389 3 I HA 0.334 4.507 4.170 0.006 0.000 0.288 3 I C -0.948 175.255 176.117 0.143 0.000 0.999 3 I CA -0.371 61.027 61.300 0.164 0.000 1.129 3 I CB 1.600 39.715 38.000 0.191 0.000 1.288 3 I HN 0.415 nan 8.210 nan 0.000 0.444 4 L N 6.607 127.885 121.223 0.092 0.000 2.296 4 L HA 0.914 5.258 4.340 0.006 0.000 0.286 4 L C 0.033 176.753 176.870 -0.249 0.000 1.023 4 L CA 0.096 54.896 54.840 -0.065 0.000 0.812 4 L CB 1.375 43.440 42.059 0.010 0.000 1.223 4 L HN 0.622 nan 8.230 nan 0.000 0.421 5 G N 3.531 111.888 108.800 -0.739 0.000 2.416 5 G HA2 0.560 4.523 3.960 0.006 0.000 0.324 5 G HA3 0.560 4.523 3.960 0.006 0.000 0.324 5 G C -1.957 172.673 174.900 -0.450 0.000 1.194 5 G CA -0.223 44.381 45.100 -0.827 0.000 0.922 5 G HN 0.664 nan 8.290 nan 0.000 0.467 6 Y N 0.468 120.571 120.300 -0.328 0.000 2.779 6 Y HA 0.459 5.013 4.550 0.007 0.000 0.340 6 Y C -1.109 174.695 175.900 -0.161 0.000 1.252 6 Y CA -1.942 55.960 58.100 -0.331 0.000 1.072 6 Y CB 0.707 39.067 38.460 -0.166 0.000 1.343 6 Y HN 0.671 nan 8.280 nan 0.000 0.450 7 W N 2.877 123.684 121.300 -0.822 0.000 2.123 7 W HA 0.150 4.813 4.660 0.006 0.000 0.351 7 W C 0.989 177.395 176.519 -0.188 0.000 1.292 7 W CA 0.435 57.477 57.345 -0.505 0.000 1.263 7 W CB 0.380 29.427 29.460 -0.688 0.000 1.165 7 W HN 0.631 nan 8.180 nan 0.000 0.590 8 N N 0.612 119.440 118.700 0.214 0.000 2.878 8 N HA 0.209 4.953 4.740 0.006 0.000 0.282 8 N C -0.761 174.813 175.510 0.106 0.000 1.284 8 N CA -0.399 52.734 53.050 0.138 0.000 1.053 8 N CB -0.191 38.363 38.487 0.110 0.000 1.382 8 N HN 0.246 nan 8.380 nan 0.000 0.529 9 V N -3.769 116.232 119.914 0.144 0.000 3.167 9 V HA 0.423 4.547 4.120 0.006 0.000 0.310 9 V C 1.072 177.270 176.094 0.174 0.000 1.207 9 V CA -1.205 61.150 62.300 0.091 0.000 1.059 9 V CB 1.805 33.646 31.823 0.030 0.000 1.079 9 V HN 0.155 nan 8.190 nan 0.000 0.446 10 R N 0.312 120.827 120.500 0.025 0.000 2.075 10 R HA 0.270 4.614 4.340 0.006 0.000 0.226 10 R C 1.461 177.807 176.300 0.076 0.000 1.114 10 R CA 1.700 57.794 56.100 -0.010 0.000 0.972 10 R CB -0.709 29.450 30.300 -0.235 0.000 0.869 10 R HN 1.732 nan 8.270 nan 0.000 0.437 11 G N 1.026 109.853 108.800 0.044 0.000 2.651 11 G HA2 -0.370 3.594 3.960 0.006 0.000 0.315 11 G HA3 -0.370 3.594 3.960 0.006 0.000 0.315 11 G C 0.335 175.247 174.900 0.021 0.000 1.258 11 G CA 0.797 45.983 45.100 0.143 0.000 1.002 11 G HN 0.451 nan 8.290 nan 0.000 0.551 12 L N -1.935 119.289 121.223 0.001 0.000 2.910 12 L HA 0.613 4.957 4.340 0.006 0.000 0.252 12 L C 1.739 178.495 176.870 -0.191 0.000 1.195 12 L CA 1.234 56.038 54.840 -0.059 0.000 1.003 12 L CB -0.070 42.004 42.059 0.026 0.000 1.328 12 L HN 0.339 nan 8.230 nan 0.000 0.540 13 T N -2.181 112.149 114.554 -0.373 0.000 3.065 13 T HA 0.014 4.368 4.350 0.006 0.000 0.252 13 T C 1.482 176.142 174.700 -0.066 0.000 1.099 13 T CA 0.707 62.573 62.100 -0.390 0.000 1.063 13 T CB -0.295 68.053 68.868 -0.865 0.000 0.948 13 T HN 0.427 nan 8.240 nan 0.000 0.506 14 H N 2.562 121.597 119.070 -0.058 0.000 2.292 14 H HA -0.087 4.473 4.556 0.006 0.000 0.292 14 H C -0.867 174.542 175.328 0.135 0.000 1.100 14 H CA 1.809 57.900 56.048 0.071 0.000 1.238 14 H CB -1.071 28.753 29.762 0.104 0.000 1.355 14 H HN 0.265 nan 8.280 nan 0.000 0.484 15 P HA -0.124 nan 4.420 nan 0.000 0.218 15 P C 1.484 178.813 177.300 0.050 0.000 1.148 15 P CA 1.559 64.755 63.100 0.160 0.000 0.822 15 P CB -0.036 31.759 31.700 0.158 0.000 0.784 16 I N -1.090 119.458 120.570 -0.036 0.000 2.233 16 I HA -0.190 3.984 4.170 0.006 0.000 0.243 16 I C 2.545 178.547 176.117 -0.191 0.000 1.093 16 I CA 1.285 62.509 61.300 -0.126 0.000 1.380 16 I CB -0.468 37.448 38.000 -0.140 0.000 1.067 16 I HN -0.159 nan 8.210 nan 0.000 0.413 17 R N 0.804 121.228 120.500 -0.127 0.000 2.083 17 R HA -0.159 4.185 4.340 0.006 0.000 0.237 17 R C 2.359 178.488 176.300 -0.285 0.000 1.137 17 R CA 1.407 57.406 56.100 -0.169 0.000 0.951 17 R CB -0.487 29.866 30.300 0.089 0.000 0.851 17 R HN 0.335 nan 8.270 nan 0.000 0.434 18 L N 0.541 121.697 121.223 -0.110 0.000 2.012 18 L HA -0.212 4.132 4.340 0.006 0.000 0.210 18 L C 2.570 179.447 176.870 0.011 0.000 1.073 18 L CA 1.182 56.042 54.840 0.034 0.000 0.748 18 L CB -0.474 41.754 42.059 0.282 0.000 0.891 18 L HN 0.275 nan 8.230 nan 0.000 0.431 19 L N -0.272 120.847 121.223 -0.172 0.000 2.046 19 L HA -0.225 4.119 4.340 0.006 0.000 0.208 19 L C 2.561 179.215 176.870 -0.360 0.000 1.077 19 L CA 1.341 55.884 54.840 -0.495 0.000 0.747 19 L CB -0.086 41.543 42.059 -0.716 0.000 0.896 19 L HN 0.271 nan 8.230 nan 0.000 0.432 20 L N -0.398 120.576 121.223 -0.415 0.000 2.042 20 L HA -0.246 4.098 4.340 0.006 0.000 0.210 20 L C 2.716 179.346 176.870 -0.400 0.000 1.076 20 L CA 1.291 55.813 54.840 -0.529 0.000 0.749 20 L CB -0.509 40.931 42.059 -1.032 0.000 0.893 20 L HN 0.288 nan 8.230 nan 0.000 0.432 21 E N -0.834 119.142 120.200 -0.373 0.000 2.072 21 E HA -0.233 4.121 4.350 0.006 0.000 0.190 21 E C 2.002 178.529 176.600 -0.123 0.000 0.982 21 E CA 1.164 57.415 56.400 -0.249 0.000 0.803 21 E CB -0.272 29.124 29.700 -0.507 0.000 0.755 21 E HN 0.494 nan 8.360 nan 0.000 0.453 22 Y N 2.055 122.243 120.300 -0.187 0.000 2.293 22 Y HA -0.174 4.379 4.550 0.006 0.000 0.291 22 Y C 2.338 178.130 175.900 -0.181 0.000 1.137 22 Y CA 2.006 60.035 58.100 -0.118 0.000 1.202 22 Y CB -0.184 38.302 38.460 0.044 0.000 0.990 22 Y HN 0.040 nan 8.280 nan 0.000 0.537 23 T N -3.605 110.765 114.554 -0.306 0.000 3.148 23 T HA 0.006 4.360 4.350 0.006 0.000 0.253 23 T C 0.509 174.984 174.700 -0.374 0.000 1.134 23 T CA 0.592 62.390 62.100 -0.503 0.000 1.051 23 T CB -0.367 67.950 68.868 -0.917 0.000 0.959 23 T HN 0.382 nan 8.240 nan 0.000 0.525 24 D N 1.247 121.506 120.400 -0.236 0.000 2.751 24 D HA -0.124 4.520 4.640 0.006 0.000 0.233 24 D C -0.602 175.662 176.300 -0.061 0.000 1.149 24 D CA 0.648 54.577 54.000 -0.119 0.000 0.682 24 D CB -1.599 39.131 40.800 -0.115 0.000 1.068 24 D HN 0.508 nan 8.370 nan 0.000 0.429 25 S N -0.069 115.594 115.700 -0.063 0.000 2.564 25 S HA 0.257 4.731 4.470 0.006 0.000 0.278 25 S C 0.581 175.280 174.600 0.166 0.000 1.333 25 S CA -0.396 57.821 58.200 0.029 0.000 1.048 25 S CB 1.440 64.621 63.200 -0.031 0.000 0.900 25 S HN 0.118 nan 8.310 nan 0.000 0.505 26 S N 3.096 118.880 115.700 0.140 0.000 2.400 26 S HA 0.450 4.924 4.470 0.006 0.000 0.295 26 S C -0.604 174.113 174.600 0.195 0.000 1.113 26 S CA -0.536 57.737 58.200 0.123 0.000 1.064 26 S CB -0.489 62.752 63.200 0.068 0.000 0.990 26 S HN 0.630 nan 8.310 nan 0.000 0.502 27 Y N 0.452 120.751 120.300 -0.002 0.000 2.597 27 Y HA 0.719 5.273 4.550 0.007 0.000 0.340 27 Y C -0.937 174.968 175.900 0.007 0.000 1.097 27 Y CA -1.457 56.646 58.100 0.005 0.000 1.037 27 Y CB 0.971 39.427 38.460 -0.008 0.000 1.305 27 Y HN 0.568 nan 8.280 nan 0.000 0.463 28 E N 1.312 121.482 120.200 -0.049 0.000 2.256 28 E HA 0.579 4.933 4.350 0.006 0.000 0.267 28 E C -1.488 175.122 176.600 0.017 0.000 0.892 28 E CA -1.039 55.288 56.400 -0.121 0.000 0.775 28 E CB 2.939 32.606 29.700 -0.055 0.000 1.207 28 E HN 0.767 nan 8.360 nan 0.000 0.420 29 E N 1.178 121.372 120.200 -0.009 0.000 2.212 29 E HA 0.315 4.669 4.350 0.006 0.000 0.270 29 E C -0.990 175.585 176.600 -0.042 0.000 0.956 29 E CA -1.008 55.414 56.400 0.036 0.000 0.825 29 E CB 2.130 31.877 29.700 0.079 0.000 1.167 29 E HN 0.290 nan 8.360 nan 0.000 0.400 30 K N 2.303 122.642 120.400 -0.102 0.000 2.521 30 K HA 0.269 4.593 4.320 0.006 0.000 0.248 30 K C -0.918 175.473 176.600 -0.348 0.000 0.978 30 K CA -0.436 55.700 56.287 -0.252 0.000 0.947 30 K CB 0.683 32.996 32.500 -0.311 0.000 1.165 30 K HN 0.328 nan 8.250 nan 0.000 0.445 31 R N 3.791 124.137 120.500 -0.256 0.000 2.204 31 R HA 0.175 4.519 4.340 0.006 0.000 0.341 31 R C -0.836 175.361 176.300 -0.171 0.000 1.035 31 R CA -0.613 55.401 56.100 -0.143 0.000 0.887 31 R CB 0.378 30.672 30.300 -0.010 0.000 1.114 31 R HN 0.401 nan 8.270 nan 0.000 0.473 32 Y N 1.177 121.435 120.300 -0.070 0.000 2.359 32 Y HA 0.267 4.820 4.550 0.006 0.000 0.330 32 Y C 0.888 176.931 175.900 0.239 0.000 1.143 32 Y CA -0.460 57.636 58.100 -0.007 0.000 1.318 32 Y CB 0.900 39.187 38.460 -0.288 0.000 1.234 32 Y HN 0.553 nan 8.280 nan 0.000 0.522 33 A N 5.153 128.209 122.820 0.393 0.000 2.306 33 A HA 0.671 4.995 4.320 0.006 0.000 0.314 33 A C -0.540 177.286 177.584 0.402 0.000 1.164 33 A CA -0.856 51.378 52.037 0.329 0.000 0.822 33 A CB 0.827 19.936 19.000 0.181 0.000 1.130 33 A HN 0.863 nan 8.150 nan 0.000 0.496 34 M N 2.741 122.477 119.600 0.227 0.000 2.364 34 M HA 0.539 5.022 4.480 0.006 0.000 0.334 34 M C 0.509 176.850 176.300 0.068 0.000 1.107 34 M CA -0.315 55.029 55.300 0.074 0.000 0.988 34 M CB 1.358 33.787 32.600 -0.284 0.000 1.673 34 M HN 0.841 nan 8.290 nan 0.000 0.441 35 G N 2.652 111.500 108.800 0.079 0.000 2.653 35 G HA2 0.247 4.211 3.960 0.006 0.000 0.265 35 G HA3 0.247 4.211 3.960 0.006 0.000 0.265 35 G C -0.590 174.315 174.900 0.009 0.000 1.237 35 G CA -0.612 44.510 45.100 0.037 0.000 0.946 35 G HN 0.787 nan 8.290 nan 0.000 0.522 36 D N -0.347 120.013 120.400 -0.067 0.000 2.451 36 D HA 0.448 5.092 4.640 0.006 0.000 0.259 36 D C 0.760 176.767 176.300 -0.489 0.000 1.201 36 D CA -0.114 53.794 54.000 -0.153 0.000 1.028 36 D CB 0.954 41.690 40.800 -0.108 0.000 1.095 36 D HN 0.517 nan 8.370 nan 0.000 0.539 37 A N 0.958 123.365 122.820 -0.688 0.000 2.448 37 A HA 0.237 4.561 4.320 0.006 0.000 0.239 37 A C -1.273 176.024 177.584 -0.478 0.000 1.080 37 A CA -0.583 50.828 52.037 -1.043 0.000 0.779 37 A CB -0.154 18.543 19.000 -0.503 0.000 1.026 37 A HN 0.485 nan 8.150 nan 0.000 0.499 38 P HA 0.033 nan 4.420 nan 0.000 0.257 38 P C 0.032 177.108 177.300 -0.374 0.000 1.241 38 P CA 0.705 63.568 63.100 -0.395 0.000 0.816 38 P CB 0.318 31.939 31.700 -0.132 0.000 1.150 39 D N -1.158 119.049 120.400 -0.320 0.000 2.271 39 D HA -0.159 4.484 4.640 0.006 0.000 0.206 39 D C 0.081 176.400 176.300 0.031 0.000 0.967 39 D CA -0.110 53.840 54.000 -0.084 0.000 0.867 39 D CB -1.109 39.665 40.800 -0.044 0.000 0.960 39 D HN 0.041 nan 8.370 nan 0.000 0.509 40 Y N 1.299 121.593 120.300 -0.011 0.000 3.001 40 Y HA -0.216 4.339 4.550 0.007 0.000 0.187 40 Y C -0.092 175.804 175.900 -0.006 0.000 1.462 40 Y CA -0.116 57.967 58.100 -0.029 0.000 0.936 40 Y CB -2.565 35.869 38.460 -0.043 0.000 1.337 40 Y HN 0.087 nan 8.280 nan 0.000 0.428 41 D N 0.705 121.165 120.400 0.099 0.000 2.450 41 D HA 0.188 4.832 4.640 0.006 0.000 0.247 41 D C 0.875 177.274 176.300 0.166 0.000 1.162 41 D CA 0.203 54.271 54.000 0.113 0.000 0.879 41 D CB 0.705 41.555 40.800 0.084 0.000 1.163 41 D HN 0.418 nan 8.370 nan 0.000 0.472 42 R N 1.718 122.342 120.500 0.206 0.000 2.509 42 R HA 0.072 4.416 4.340 0.006 0.000 0.300 42 R C 1.992 178.494 176.300 0.337 0.000 0.985 42 R CA 0.318 56.629 56.100 0.352 0.000 1.092 42 R CB 0.237 30.779 30.300 0.402 0.000 1.237 42 R HN 0.538 nan 8.270 nan 0.000 0.546 43 S N 0.834 116.663 115.700 0.215 0.000 2.392 43 S HA -0.356 4.118 4.470 0.006 0.000 0.232 43 S C 1.951 176.661 174.600 0.183 0.000 1.041 43 S CA 1.586 59.881 58.200 0.159 0.000 1.026 43 S CB -0.121 63.148 63.200 0.114 0.000 0.845 43 S HN 0.460 nan 8.310 nan 0.000 0.465 44 Q N -0.257 119.704 119.800 0.268 0.000 2.135 44 Q HA -0.162 4.182 4.340 0.006 0.000 0.204 44 Q C 1.975 178.204 176.000 0.383 0.000 0.981 44 Q CA 1.732 57.731 55.803 0.328 0.000 0.856 44 Q CB -0.305 28.668 28.738 0.392 0.000 0.902 44 Q HN 0.928 nan 8.270 nan 0.000 0.425 45 W N 0.199 121.497 121.300 -0.004 0.000 2.480 45 W HA -0.075 4.589 4.660 0.006 0.000 0.299 45 W C 1.366 177.751 176.519 -0.223 0.000 1.187 45 W CA 0.260 57.321 57.345 -0.473 0.000 1.347 45 W CB -0.047 28.960 29.460 -0.754 0.000 1.121 45 W HN 0.116 nan 8.180 nan 0.000 0.533 46 L N 1.635 122.711 121.223 -0.246 0.000 2.131 46 L HA -0.278 4.066 4.340 0.006 0.000 0.210 46 L C 2.057 178.763 176.870 -0.272 0.000 1.092 46 L CA 1.195 55.801 54.840 -0.390 0.000 0.759 46 L CB -1.043 40.953 42.059 -0.104 0.000 0.903 46 L HN 0.028 nan 8.230 nan 0.000 0.435 47 N N 0.560 119.191 118.700 -0.115 0.000 2.364 47 N HA -0.178 4.566 4.740 0.006 0.000 0.183 47 N C 1.272 176.723 175.510 -0.099 0.000 1.022 47 N CA 1.306 54.322 53.050 -0.056 0.000 0.883 47 N CB -0.000 38.501 38.487 0.024 0.000 0.965 47 N HN 0.635 nan 8.380 nan 0.000 0.438 48 E N -0.903 119.174 120.200 -0.206 0.000 2.601 48 E HA 0.103 4.457 4.350 0.006 0.000 0.219 48 E C 1.273 177.567 176.600 -0.510 0.000 0.964 48 E CA -0.211 56.061 56.400 -0.212 0.000 1.050 48 E CB 0.178 29.862 29.700 -0.027 0.000 1.068 48 E HN 0.091 nan 8.360 nan 0.000 0.496 49 K N 1.158 120.960 120.400 -0.996 0.000 2.074 49 K HA -0.131 4.193 4.320 0.006 0.000 0.209 49 K C 0.537 176.483 176.600 -1.089 0.000 1.048 49 K CA 1.532 56.860 56.287 -1.599 0.000 0.926 49 K CB -0.108 31.175 32.500 -2.028 0.000 0.713 49 K HN 0.113 nan 8.250 nan 0.000 0.444 50 F N 0.373 120.116 119.950 -0.346 0.000 2.641 50 F HA 0.204 4.734 4.527 0.006 0.000 0.302 50 F C 1.096 176.799 175.800 -0.162 0.000 1.098 50 F CA -0.084 57.789 58.000 -0.211 0.000 1.318 50 F CB 0.715 39.613 39.000 -0.170 0.000 1.035 50 F HN -0.155 nan 8.300 nan 0.000 0.551 51 K N 0.084 120.434 120.400 -0.083 0.000 2.358 51 K HA 0.327 4.651 4.320 0.006 0.000 0.200 51 K C 1.119 177.670 176.600 -0.083 0.000 1.030 51 K CA 0.271 56.522 56.287 -0.059 0.000 1.097 51 K CB 0.683 33.150 32.500 -0.055 0.000 0.862 51 K HN 0.386 nan 8.250 nan 0.000 0.534 52 L N 0.007 121.149 121.223 -0.135 0.000 2.607 52 L HA 0.184 4.528 4.340 0.006 0.000 0.228 52 L C 0.950 177.742 176.870 -0.130 0.000 1.123 52 L CA 0.214 54.961 54.840 -0.156 0.000 0.890 52 L CB 0.072 41.956 42.059 -0.292 0.000 1.103 52 L HN 0.305 nan 8.230 nan 0.000 0.468 53 G N 0.838 109.582 108.800 -0.094 0.000 2.153 53 G HA2 -0.281 3.683 3.960 0.006 0.000 0.252 53 G HA3 -0.281 3.683 3.960 0.006 0.000 0.252 53 G C 0.256 175.107 174.900 -0.082 0.000 0.994 53 G CA -0.104 44.952 45.100 -0.073 0.000 0.698 53 G HN 0.240 nan 8.290 nan 0.000 0.521 54 L N 0.399 121.562 121.223 -0.099 0.000 2.426 54 L HA 0.239 4.583 4.340 0.006 0.000 0.271 54 L C 1.450 178.274 176.870 -0.076 0.000 1.169 54 L CA -0.517 54.279 54.840 -0.073 0.000 0.836 54 L CB 0.426 42.443 42.059 -0.071 0.000 1.112 54 L HN 0.040 nan 8.230 nan 0.000 0.465 55 D N 2.016 122.366 120.400 -0.083 0.000 2.097 55 D HA -0.103 4.541 4.640 0.006 0.000 0.197 55 D C 0.111 176.143 176.300 -0.447 0.000 0.984 55 D CA 1.935 55.776 54.000 -0.265 0.000 0.826 55 D CB 0.141 40.809 40.800 -0.220 0.000 0.973 55 D HN 0.277 nan 8.370 nan 0.000 0.460 56 F N 0.715 120.687 119.950 0.037 0.000 2.564 56 F HA 0.309 4.840 4.527 0.006 0.000 0.361 56 F C -2.308 173.529 175.800 0.062 0.000 1.161 56 F CA -2.217 55.818 58.000 0.059 0.000 1.198 56 F CB 1.534 40.566 39.000 0.052 0.000 1.424 56 F HN -0.330 nan 8.300 nan 0.000 0.517 57 P HA 0.059 nan 4.420 nan 0.000 0.262 57 P C -0.256 177.180 177.300 0.227 0.000 1.182 57 P CA 0.505 63.658 63.100 0.089 0.000 0.761 57 P CB 0.561 32.115 31.700 -0.242 0.000 0.795 58 N N 1.790 120.683 118.700 0.322 0.000 3.348 58 N HA 0.362 5.106 4.740 0.006 0.000 0.233 58 N C -1.982 173.551 175.510 0.039 0.000 1.440 58 N CA -0.507 52.693 53.050 0.250 0.000 0.887 58 N CB 0.822 39.416 38.487 0.178 0.000 1.410 58 N HN 0.098 nan 8.380 nan 0.000 0.502 59 L N 1.980 123.086 121.223 -0.196 0.000 2.346 59 L HA 0.605 4.949 4.340 0.006 0.000 0.276 59 L C -1.953 174.955 176.870 0.063 0.000 1.006 59 L CA -1.548 53.110 54.840 -0.304 0.000 0.817 59 L CB 2.159 43.690 42.059 -0.880 0.000 1.272 59 L HN 0.439 nan 8.230 nan 0.000 0.421 60 P HA 0.206 nan 4.420 nan 0.000 0.274 60 P C -1.695 175.593 177.300 -0.020 0.000 1.246 60 P CA -0.163 62.909 63.100 -0.046 0.000 0.795 60 P CB 0.722 32.330 31.700 -0.153 0.000 1.006 61 Y N -0.684 119.593 120.300 -0.038 0.000 2.545 61 Y HA 0.758 5.311 4.550 0.006 0.000 0.348 61 Y C -1.650 174.250 175.900 0.000 0.000 1.002 61 Y CA -1.826 56.267 58.100 -0.012 0.000 1.039 61 Y CB 1.117 39.587 38.460 0.016 0.000 1.271 61 Y HN 0.235 nan 8.280 nan 0.000 0.467 62 L N 4.182 125.551 121.223 0.243 0.000 2.381 62 L HA 0.684 5.028 4.340 0.006 0.000 0.274 62 L C -1.826 175.136 176.870 0.154 0.000 0.988 62 L CA -0.762 54.167 54.840 0.147 0.000 0.824 62 L CB 1.488 43.567 42.059 0.033 0.000 1.263 62 L HN 0.666 nan 8.230 nan 0.000 0.410 63 I N 3.965 124.642 120.570 0.178 0.000 2.362 63 I HA 0.373 4.547 4.170 0.006 0.000 0.289 63 I C -0.745 175.416 176.117 0.072 0.000 0.994 63 I CA -0.341 61.018 61.300 0.099 0.000 1.158 63 I CB 1.314 39.389 38.000 0.124 0.000 1.315 63 I HN 0.584 nan 8.210 nan 0.000 0.451 64 D N 5.391 125.808 120.400 0.028 0.000 2.378 64 D HA 0.516 5.160 4.640 0.006 0.000 0.265 64 D C 0.744 177.074 176.300 0.049 0.000 1.229 64 D CA 0.402 54.443 54.000 0.068 0.000 0.914 64 D CB 0.842 41.724 40.800 0.136 0.000 1.140 64 D HN 0.844 nan 8.370 nan 0.000 0.516 65 G N 2.618 111.447 108.800 0.048 0.000 2.565 65 G HA2 -0.380 3.583 3.960 0.006 0.000 0.295 65 G HA3 -0.380 3.583 3.960 0.006 0.000 0.295 65 G C 1.286 176.195 174.900 0.015 0.000 1.165 65 G CA 0.863 45.983 45.100 0.034 0.000 0.977 65 G HN 1.016 nan 8.290 nan 0.000 0.546 66 S N 0.927 116.633 115.700 0.011 0.000 2.436 66 S HA 0.109 4.583 4.470 0.006 0.000 0.228 66 S C 1.255 175.842 174.600 -0.022 0.000 1.014 66 S CA 1.247 59.445 58.200 -0.003 0.000 0.950 66 S CB -0.059 63.142 63.200 0.001 0.000 0.784 66 S HN 0.710 nan 8.310 nan 0.000 0.504 67 R N 1.773 122.252 120.500 -0.035 0.000 2.347 67 R HA 0.361 4.705 4.340 0.006 0.000 0.304 67 R C -0.679 175.550 176.300 -0.118 0.000 1.072 67 R CA 0.237 56.278 56.100 -0.099 0.000 0.980 67 R CB 0.564 30.759 30.300 -0.175 0.000 0.986 67 R HN 0.338 nan 8.270 nan 0.000 0.448 68 K N 4.179 124.515 120.400 -0.107 0.000 2.413 68 K HA 0.439 4.763 4.320 0.006 0.000 0.257 68 K C -0.613 175.941 176.600 -0.075 0.000 0.946 68 K CA -0.430 55.813 56.287 -0.072 0.000 0.823 68 K CB 1.749 34.217 32.500 -0.055 0.000 1.109 68 K HN 0.397 nan 8.250 nan 0.000 0.427 69 I N 1.742 122.274 120.570 -0.063 0.000 2.569 69 I HA 0.364 4.538 4.170 0.006 0.000 0.296 69 I C 0.298 176.449 176.117 0.058 0.000 1.028 69 I CA -0.745 60.532 61.300 -0.038 0.000 1.082 69 I CB 2.202 40.114 38.000 -0.146 0.000 1.264 69 I HN 0.633 nan 8.210 nan 0.000 0.429 70 T N 1.116 115.717 114.554 0.079 0.000 2.907 70 T HA 0.612 4.965 4.350 0.006 0.000 0.290 70 T C -0.986 173.747 174.700 0.056 0.000 1.066 70 T CA -0.688 61.474 62.100 0.103 0.000 1.012 70 T CB 1.952 70.914 68.868 0.156 0.000 1.184 70 T HN 0.537 nan 8.240 nan 0.000 0.522 71 Q N 0.411 120.238 119.800 0.045 0.000 2.554 71 Q HA -0.117 4.227 4.340 0.006 0.000 0.224 71 Q C 1.153 177.155 176.000 0.002 0.000 1.291 71 Q CA 0.681 56.494 55.803 0.016 0.000 0.526 71 Q CB -1.592 27.142 28.738 -0.008 0.000 0.663 71 Q HN 1.244 nan 8.270 nan 0.000 0.319 72 S N 1.344 117.041 115.700 -0.004 0.000 2.374 72 S HA -0.221 4.253 4.470 0.006 0.000 0.227 72 S C 1.210 175.802 174.600 -0.012 0.000 1.037 72 S CA 1.620 59.805 58.200 -0.025 0.000 1.024 72 S CB 0.008 63.184 63.200 -0.040 0.000 0.861 72 S HN 0.621 nan 8.310 nan 0.000 0.456 73 N N 2.465 121.168 118.700 0.006 0.000 2.244 73 N HA 0.131 4.875 4.740 0.006 0.000 0.183 73 N C 1.942 177.436 175.510 -0.028 0.000 1.016 73 N CA 1.314 54.373 53.050 0.015 0.000 0.866 73 N CB -0.913 37.598 38.487 0.040 0.000 0.980 73 N HN 0.628 nan 8.380 nan 0.000 0.430 74 A N 1.244 124.051 122.820 -0.022 0.000 1.902 74 A HA -0.058 4.266 4.320 0.006 0.000 0.217 74 A C 2.295 179.870 177.584 -0.016 0.000 1.181 74 A CA 0.833 52.856 52.037 -0.025 0.000 0.623 74 A CB -0.623 18.370 19.000 -0.012 0.000 0.818 74 A HN 0.200 nan 8.150 nan 0.000 0.443 75 I N -0.578 119.983 120.570 -0.015 0.000 2.163 75 I HA -0.314 3.859 4.170 0.006 0.000 0.243 75 I C 2.672 178.775 176.117 -0.023 0.000 1.085 75 I CA 1.361 62.663 61.300 0.002 0.000 1.347 75 I CB -0.418 37.569 38.000 -0.022 0.000 1.044 75 I HN 0.282 nan 8.210 nan 0.000 0.408 76 M N 0.277 119.828 119.600 -0.082 0.000 2.080 76 M HA -0.216 4.268 4.480 0.006 0.000 0.260 76 M C 2.425 178.511 176.300 -0.358 0.000 1.068 76 M CA 1.909 57.113 55.300 -0.160 0.000 1.109 76 M CB -1.250 31.317 32.600 -0.054 0.000 1.342 76 M HN 0.234 nan 8.290 nan 0.000 0.405 77 R N -1.452 118.820 120.500 -0.380 0.000 2.115 77 R HA -0.158 4.186 4.340 0.006 0.000 0.226 77 R C 2.207 178.379 176.300 -0.214 0.000 1.100 77 R CA 1.173 57.003 56.100 -0.450 0.000 0.980 77 R CB -0.569 29.547 30.300 -0.307 0.000 0.875 77 R HN 0.329 nan 8.270 nan 0.000 0.445 78 Y N 1.675 121.857 120.300 -0.196 0.000 2.145 78 Y HA -0.181 4.372 4.550 0.005 0.000 0.286 78 Y C 1.833 177.651 175.900 -0.135 0.000 1.145 78 Y CA 1.511 59.530 58.100 -0.136 0.000 1.148 78 Y CB -0.235 38.170 38.460 -0.091 0.000 0.981 78 Y HN -0.075 nan 8.280 nan 0.000 0.507 79 L N -0.460 120.658 121.223 -0.176 0.000 2.156 79 L HA -0.125 4.219 4.340 0.006 0.000 0.208 79 L C 2.752 179.523 176.870 -0.165 0.000 1.095 79 L CA 0.867 55.595 54.840 -0.187 0.000 0.770 79 L CB -0.951 41.050 42.059 -0.096 0.000 0.914 79 L HN 0.320 nan 8.230 nan 0.000 0.439 80 A N 0.533 123.224 122.820 -0.215 0.000 1.877 80 A HA -0.195 4.129 4.320 0.006 0.000 0.216 80 A C 2.417 179.893 177.584 -0.180 0.000 1.186 80 A CA 1.434 53.379 52.037 -0.154 0.000 0.620 80 A CB -0.430 18.427 19.000 -0.239 0.000 0.822 80 A HN 0.309 nan 8.150 nan 0.000 0.443 81 R N -0.477 119.871 120.500 -0.253 0.000 2.081 81 R HA -0.123 4.221 4.340 0.006 0.000 0.235 81 R C 2.350 178.371 176.300 -0.466 0.000 1.131 81 R CA 1.534 57.466 56.100 -0.281 0.000 0.960 81 R CB -0.344 29.822 30.300 -0.223 0.000 0.856 81 R HN 0.571 nan 8.270 nan 0.000 0.436 82 K N 0.145 120.226 120.400 -0.532 0.000 2.211 82 K HA -0.155 4.169 4.320 0.006 0.000 0.204 82 K C 0.892 176.956 176.600 -0.893 0.000 1.047 82 K CA 1.290 57.159 56.287 -0.697 0.000 0.935 82 K CB 0.130 32.189 32.500 -0.735 0.000 0.728 82 K HN 0.373 nan 8.250 nan 0.000 0.452 83 H N -1.076 117.755 119.070 -0.398 0.000 2.674 83 H HA 0.087 4.646 4.556 0.006 0.000 0.274 83 H C -0.599 174.653 175.328 -0.128 0.000 1.121 83 H CA -0.109 55.794 56.048 -0.242 0.000 1.132 83 H CB 0.416 30.101 29.762 -0.128 0.000 1.606 83 H HN 0.268 nan 8.280 nan 0.000 0.558 84 H N 0.339 119.416 119.070 0.011 0.000 2.677 84 H HA -0.139 4.420 4.556 0.006 0.000 0.321 84 H C 0.350 175.722 175.328 0.074 0.000 1.171 84 H CA 0.443 56.508 56.048 0.028 0.000 1.139 84 H CB -1.958 27.816 29.762 0.020 0.000 1.515 84 H HN 0.376 nan 8.280 nan 0.000 0.423 85 L N -0.451 120.850 121.223 0.130 0.000 3.017 85 L HA 0.197 4.541 4.340 0.006 0.000 0.255 85 L C 0.826 177.836 176.870 0.232 0.000 1.247 85 L CA 0.001 54.942 54.840 0.168 0.000 1.038 85 L CB 0.675 42.824 42.059 0.150 0.000 1.380 85 L HN 0.218 nan 8.230 nan 0.000 0.548 86 C N -0.092 119.324 119.300 0.195 0.000 2.325 86 C HA 0.658 5.122 4.460 0.006 0.000 0.370 86 C C 1.431 176.531 174.990 0.183 0.000 1.217 86 C CA -0.833 58.329 59.018 0.239 0.000 2.254 86 C CB 0.990 28.820 27.740 0.150 0.000 2.282 86 C HN 0.543 nan 8.230 nan 0.000 0.564 87 G N 0.475 109.380 108.800 0.174 0.000 2.491 87 G HA2 0.257 4.221 3.960 0.006 0.000 0.238 87 G HA3 0.257 4.221 3.960 0.006 0.000 0.238 87 G C 0.233 175.198 174.900 0.108 0.000 1.277 87 G CA 0.013 45.188 45.100 0.126 0.000 0.851 87 G HN 0.909 nan 8.290 nan 0.000 0.573 88 E N -0.792 119.462 120.200 0.090 0.000 2.431 88 E HA 0.084 4.438 4.350 0.006 0.000 0.200 88 E C 1.269 177.905 176.600 0.061 0.000 0.995 88 E CA 0.513 56.958 56.400 0.074 0.000 0.915 88 E CB 0.605 30.344 29.700 0.065 0.000 0.930 88 E HN 0.615 nan 8.360 nan 0.000 0.496 89 T N -2.266 112.325 114.554 0.061 0.000 2.926 89 T HA 0.274 4.628 4.350 0.006 0.000 0.289 89 T C 0.825 175.558 174.700 0.056 0.000 1.054 89 T CA -0.775 61.356 62.100 0.051 0.000 1.015 89 T CB 2.112 71.007 68.868 0.045 0.000 1.167 89 T HN -0.218 nan 8.240 nan 0.000 0.526 90 E N 0.486 120.715 120.200 0.047 0.000 2.058 90 E HA -0.174 4.180 4.350 0.006 0.000 0.194 90 E C 1.911 178.544 176.600 0.055 0.000 0.997 90 E CA 2.034 58.463 56.400 0.049 0.000 0.801 90 E CB -0.283 29.441 29.700 0.040 0.000 0.746 90 E HN 0.849 nan 8.360 nan 0.000 0.450 91 E N 0.049 120.279 120.200 0.050 0.000 2.085 91 E HA -0.244 4.110 4.350 0.006 0.000 0.194 91 E C 1.912 178.554 176.600 0.071 0.000 0.994 91 E CA 1.507 57.939 56.400 0.053 0.000 0.801 91 E CB -0.072 29.650 29.700 0.036 0.000 0.743 91 E HN 0.382 nan 8.360 nan 0.000 0.453 92 E N -0.136 120.107 120.200 0.071 0.000 2.106 92 E HA -0.167 4.187 4.350 0.006 0.000 0.192 92 E C 2.266 178.928 176.600 0.103 0.000 0.984 92 E CA 0.800 57.254 56.400 0.089 0.000 0.806 92 E CB 0.027 29.779 29.700 0.087 0.000 0.750 92 E HN 0.223 nan 8.360 nan 0.000 0.458 93 R N 0.411 120.968 120.500 0.095 0.000 2.066 93 R HA -0.082 4.262 4.340 0.006 0.000 0.232 93 R C 2.418 178.777 176.300 0.099 0.000 1.131 93 R CA 1.081 57.242 56.100 0.102 0.000 0.955 93 R CB -0.346 30.009 30.300 0.091 0.000 0.851 93 R HN 0.174 nan 8.270 nan 0.000 0.432 94 I N 0.638 121.262 120.570 0.091 0.000 2.179 94 I HA -0.284 3.890 4.170 0.006 0.000 0.242 94 I C 2.551 178.740 176.117 0.120 0.000 1.088 94 I CA 1.433 62.787 61.300 0.090 0.000 1.357 94 I CB -0.225 37.824 38.000 0.081 0.000 1.051 94 I HN 0.134 nan 8.210 nan 0.000 0.409 95 R N 0.581 121.186 120.500 0.175 0.000 2.081 95 R HA -0.145 4.199 4.340 0.006 0.000 0.235 95 R C 2.466 178.886 176.300 0.200 0.000 1.131 95 R CA 1.527 57.818 56.100 0.318 0.000 0.960 95 R CB -0.510 29.998 30.300 0.346 0.000 0.856 95 R HN 0.378 nan 8.270 nan 0.000 0.436 96 A N 1.571 124.468 122.820 0.128 0.000 1.877 96 A HA -0.210 4.114 4.320 0.006 0.000 0.216 96 A C 1.596 179.192 177.584 0.020 0.000 1.186 96 A CA 1.878 53.928 52.037 0.022 0.000 0.620 96 A CB -0.468 18.543 19.000 0.019 0.000 0.822 96 A HN 0.186 nan 8.150 nan 0.000 0.443 97 D N 0.104 120.543 120.400 0.064 0.000 2.104 97 D HA -0.145 4.499 4.640 0.006 0.000 0.194 97 D C 1.896 178.199 176.300 0.004 0.000 0.994 97 D CA 1.400 55.436 54.000 0.059 0.000 0.830 97 D CB -0.419 40.417 40.800 0.060 0.000 0.959 97 D HN 0.528 nan 8.370 nan 0.000 0.452 98 I N 0.489 121.044 120.570 -0.025 0.000 2.179 98 I HA -0.225 3.949 4.170 0.006 0.000 0.242 98 I C 2.471 178.483 176.117 -0.175 0.000 1.088 98 I CA 0.637 61.869 61.300 -0.114 0.000 1.357 98 I CB -0.181 37.713 38.000 -0.176 0.000 1.051 98 I HN -0.109 nan 8.210 nan 0.000 0.409 99 V N 0.739 120.547 119.914 -0.176 0.000 2.343 99 V HA -0.303 3.820 4.120 0.006 0.000 0.247 99 V C 2.491 178.517 176.094 -0.114 0.000 1.051 99 V CA 2.108 64.290 62.300 -0.197 0.000 1.036 99 V CB -0.694 31.032 31.823 -0.161 0.000 0.654 99 V HN 0.502 nan 8.190 nan 0.000 0.451 100 E N 0.514 120.673 120.200 -0.068 0.000 2.086 100 E HA -0.298 4.056 4.350 0.006 0.000 0.200 100 E C 2.064 178.665 176.600 0.001 0.000 1.012 100 E CA 2.002 58.404 56.400 0.003 0.000 0.812 100 E CB -0.164 29.593 29.700 0.095 0.000 0.743 100 E HN 0.664 nan 8.360 nan 0.000 0.453 101 N N 0.017 118.706 118.700 -0.019 0.000 2.171 101 N HA -0.176 4.567 4.740 0.006 0.000 0.184 101 N C 1.982 177.466 175.510 -0.044 0.000 1.021 101 N CA 1.163 54.198 53.050 -0.024 0.000 0.854 101 N CB -0.278 38.193 38.487 -0.027 0.000 0.994 101 N HN 0.191 nan 8.380 nan 0.000 0.426 102 Q N 1.506 121.250 119.800 -0.094 0.000 2.084 102 Q HA -0.047 4.297 4.340 0.006 0.000 0.202 102 Q C 2.000 177.986 176.000 -0.024 0.000 0.978 102 Q CA 1.161 56.891 55.803 -0.122 0.000 0.844 102 Q CB -0.337 28.237 28.738 -0.272 0.000 0.898 102 Q HN 0.066 nan 8.270 nan 0.000 0.426 103 V N 0.353 120.268 119.914 0.001 0.000 2.287 103 V HA -0.303 3.821 4.120 0.006 0.000 0.248 103 V C 2.328 178.454 176.094 0.052 0.000 1.053 103 V CA 2.048 64.372 62.300 0.040 0.000 1.027 103 V CB -0.610 31.206 31.823 -0.012 0.000 0.646 103 V HN 0.511 nan 8.190 nan 0.000 0.447 104 M N 0.276 119.899 119.600 0.038 0.000 2.149 104 M HA -0.183 4.301 4.480 0.006 0.000 0.261 104 M C 1.604 177.940 176.300 0.061 0.000 1.064 104 M CA 1.885 57.216 55.300 0.052 0.000 1.102 104 M CB -0.686 31.936 32.600 0.038 0.000 1.369 104 M HN 0.306 nan 8.290 nan 0.000 0.408 105 D N -0.098 120.326 120.400 0.039 0.000 2.097 105 D HA -0.133 4.511 4.640 0.006 0.000 0.195 105 D C 1.581 177.936 176.300 0.091 0.000 0.989 105 D CA 1.563 55.589 54.000 0.043 0.000 0.827 105 D CB -0.552 40.249 40.800 0.002 0.000 0.966 105 D HN 0.588 nan 8.370 nan 0.000 0.456 106 N N -0.087 118.677 118.700 0.106 0.000 2.396 106 N HA -0.066 4.678 4.740 0.006 0.000 0.180 106 N C 1.790 177.494 175.510 0.324 0.000 1.028 106 N CA 0.159 53.325 53.050 0.194 0.000 0.893 106 N CB 0.283 38.838 38.487 0.113 0.000 0.967 106 N HN 0.056 nan 8.380 nan 0.000 0.440 107 R N 0.633 121.266 120.500 0.222 0.000 2.062 107 R HA 0.028 4.371 4.340 0.006 0.000 0.226 107 R C 1.865 178.281 176.300 0.193 0.000 1.125 107 R CA 0.917 57.149 56.100 0.219 0.000 0.966 107 R CB 0.057 30.452 30.300 0.158 0.000 0.861 107 R HN 0.119 nan 8.270 nan 0.000 0.433 108 M N 0.790 120.477 119.600 0.144 0.000 2.108 108 M HA -0.205 4.278 4.480 0.006 0.000 0.261 108 M C 2.095 178.459 176.300 0.106 0.000 1.066 108 M CA 1.785 57.148 55.300 0.105 0.000 1.107 108 M CB -0.943 31.699 32.600 0.069 0.000 1.356 108 M HN 0.248 nan 8.290 nan 0.000 0.406 109 Q N -0.203 119.691 119.800 0.156 0.000 2.124 109 Q HA -0.158 4.186 4.340 0.006 0.000 0.202 109 Q C 2.102 178.163 176.000 0.102 0.000 0.977 109 Q CA 1.097 57.019 55.803 0.197 0.000 0.850 109 Q CB -0.236 28.713 28.738 0.352 0.000 0.901 109 Q HN 0.332 nan 8.270 nan 0.000 0.429 110 L N 0.465 121.745 121.223 0.095 0.000 2.027 110 L HA -0.128 4.216 4.340 0.006 0.000 0.206 110 L C 1.913 178.692 176.870 -0.151 0.000 1.074 110 L CA 1.474 56.190 54.840 -0.207 0.000 0.745 110 L CB -0.263 41.700 42.059 -0.160 0.000 0.898 110 L HN 0.207 nan 8.230 nan 0.000 0.433 111 I N -0.796 119.806 120.570 0.054 0.000 2.118 111 I HA -0.385 3.789 4.170 0.006 0.000 0.241 111 I C 2.520 178.637 176.117 -0.001 0.000 1.070 111 I CA 1.870 63.207 61.300 0.060 0.000 1.327 111 I CB -0.417 37.672 38.000 0.149 0.000 1.034 111 I HN 0.312 nan 8.210 nan 0.000 0.405 112 M N -0.184 119.401 119.600 -0.025 0.000 2.106 112 M HA -0.250 4.234 4.480 0.006 0.000 0.259 112 M C 2.484 178.752 176.300 -0.053 0.000 1.068 112 M CA 1.841 57.124 55.300 -0.029 0.000 1.100 112 M CB -0.954 31.640 32.600 -0.009 0.000 1.351 112 M HN 0.316 nan 8.290 nan 0.000 0.404 113 L N 0.501 121.625 121.223 -0.165 0.000 2.072 113 L HA -0.054 4.290 4.340 0.006 0.000 0.205 113 L C 2.302 179.150 176.870 -0.037 0.000 1.079 113 L CA 1.798 56.523 54.840 -0.191 0.000 0.752 113 L CB -0.682 41.002 42.059 -0.625 0.000 0.906 113 L HN 0.317 nan 8.230 nan 0.000 0.436 114 C N -1.056 118.120 119.300 -0.207 0.000 2.481 114 C HA -0.004 4.459 4.460 0.006 0.000 0.275 114 C C 2.138 176.815 174.990 -0.523 0.000 1.419 114 C CA 0.044 58.820 59.018 -0.404 0.000 1.773 114 C CB -1.421 25.913 27.740 -0.676 0.000 1.862 114 C HN 0.568 nan 8.230 nan 0.000 0.530 115 Y N 0.199 120.299 120.300 -0.333 0.000 2.482 115 Y HA 0.197 4.751 4.550 0.007 0.000 0.270 115 Y C 1.185 177.003 175.900 -0.136 0.000 1.152 115 Y CA 0.105 58.054 58.100 -0.251 0.000 1.292 115 Y CB -0.365 37.954 38.460 -0.234 0.000 1.070 115 Y HN 0.216 nan 8.280 nan 0.000 0.528 116 N N 1.465 120.191 118.700 0.043 0.000 2.470 116 N HA 0.046 4.790 4.740 0.006 0.000 0.268 116 N C -2.096 173.456 175.510 0.070 0.000 1.136 116 N CA -1.802 51.283 53.050 0.058 0.000 0.961 116 N CB 1.473 39.997 38.487 0.062 0.000 1.067 116 N HN -0.038 nan 8.380 nan 0.000 0.468 117 P HA -0.047 nan 4.420 nan 0.000 0.221 117 P C 0.046 177.393 177.300 0.079 0.000 1.145 117 P CA 0.976 64.106 63.100 0.050 0.000 0.795 117 P CB 0.326 32.046 31.700 0.035 0.000 0.775 118 D N -2.295 118.150 120.400 0.075 0.000 2.325 118 D HA 0.032 4.675 4.640 0.006 0.000 0.234 118 D C 1.204 177.552 176.300 0.080 0.000 1.122 118 D CA -0.257 53.782 54.000 0.065 0.000 0.850 118 D CB -0.743 40.077 40.800 0.033 0.000 0.921 118 D HN 0.012 nan 8.370 nan 0.000 0.513 119 F N 1.866 121.801 119.950 -0.024 0.000 2.048 119 F HA -0.332 4.198 4.527 0.006 0.000 0.296 119 F C 2.041 177.837 175.800 -0.007 0.000 1.109 119 F CA 1.854 59.837 58.000 -0.029 0.000 1.214 119 F CB 0.120 39.103 39.000 -0.028 0.000 0.963 119 F HN -0.089 nan 8.300 nan 0.000 0.491 120 E N 0.240 120.423 120.200 -0.029 0.000 2.153 120 E HA -0.165 4.189 4.350 0.006 0.000 0.194 120 E C 2.070 178.575 176.600 -0.158 0.000 0.988 120 E CA 1.440 57.753 56.400 -0.146 0.000 0.811 120 E CB -0.203 29.519 29.700 0.037 0.000 0.746 120 E HN 0.493 nan 8.360 nan 0.000 0.466 121 K N -0.716 119.630 120.400 -0.090 0.000 2.314 121 K HA -0.005 4.319 4.320 0.006 0.000 0.198 121 K C 1.972 178.523 176.600 -0.081 0.000 1.045 121 K CA 0.414 56.662 56.287 -0.066 0.000 0.988 121 K CB 0.161 32.646 32.500 -0.026 0.000 0.783 121 K HN -0.053 nan 8.250 nan 0.000 0.484 122 Q N 1.503 121.237 119.800 -0.111 0.000 2.187 122 Q HA -0.040 4.303 4.340 0.006 0.000 0.199 122 Q C 1.798 177.725 176.000 -0.122 0.000 0.957 122 Q CA 1.267 57.014 55.803 -0.093 0.000 0.857 122 Q CB 0.154 28.843 28.738 -0.083 0.000 0.929 122 Q HN 0.060 nan 8.270 nan 0.000 0.453 123 K N 0.041 120.271 120.400 -0.284 0.000 2.015 123 K HA -0.196 4.128 4.320 0.006 0.000 0.216 123 K C -0.963 175.617 176.600 -0.034 0.000 1.052 123 K CA 2.015 58.142 56.287 -0.266 0.000 0.937 123 K CB -1.076 31.092 32.500 -0.554 0.000 0.719 123 K HN 0.174 nan 8.250 nan 0.000 0.446 124 P HA -0.184 nan 4.420 nan 0.000 0.216 124 P C 0.791 178.109 177.300 0.031 0.000 1.154 124 P CA 1.493 64.591 63.100 -0.004 0.000 0.865 124 P CB -0.057 31.630 31.700 -0.022 0.000 0.789 125 E N -1.582 118.639 120.200 0.035 0.000 2.152 125 E HA -0.134 4.219 4.350 0.006 0.000 0.192 125 E C 1.920 178.567 176.600 0.080 0.000 0.983 125 E CA 0.816 57.243 56.400 0.045 0.000 0.818 125 E CB -1.076 28.646 29.700 0.036 0.000 0.758 125 E HN 0.330 nan 8.360 nan 0.000 0.467 126 F N 1.376 121.305 119.950 -0.036 0.000 2.146 126 F HA -0.072 4.459 4.527 0.006 0.000 0.298 126 F C 2.121 177.931 175.800 0.016 0.000 1.096 126 F CA 0.916 58.898 58.000 -0.030 0.000 1.275 126 F CB -0.123 38.825 39.000 -0.087 0.000 1.008 126 F HN -0.099 nan 8.300 nan 0.000 0.480 127 L N 0.123 121.448 121.223 0.169 0.000 2.127 127 L HA -0.249 4.095 4.340 0.006 0.000 0.211 127 L C 2.327 179.196 176.870 -0.002 0.000 1.089 127 L CA 1.462 56.370 54.840 0.113 0.000 0.757 127 L CB -0.644 41.495 42.059 0.133 0.000 0.899 127 L HN 0.083 nan 8.230 nan 0.000 0.434 128 K N -0.525 119.866 120.400 -0.014 0.000 2.209 128 K HA -0.146 4.178 4.320 0.006 0.000 0.204 128 K C 2.025 178.587 176.600 -0.063 0.000 1.048 128 K CA 1.766 58.039 56.287 -0.024 0.000 0.940 128 K CB -0.165 32.326 32.500 -0.014 0.000 0.729 128 K HN 0.427 nan 8.250 nan 0.000 0.451 129 T N -1.309 113.160 114.554 -0.141 0.000 3.113 129 T HA 0.074 4.428 4.350 0.006 0.000 0.256 129 T C 1.700 176.274 174.700 -0.211 0.000 1.131 129 T CA 0.208 62.196 62.100 -0.187 0.000 1.074 129 T CB -0.227 68.489 68.868 -0.254 0.000 0.944 129 T HN 0.051 nan 8.240 nan 0.000 0.516 130 I N 1.936 122.394 120.570 -0.187 0.000 2.142 130 I HA -0.030 4.144 4.170 0.006 0.000 0.240 130 I C -0.505 175.594 176.117 -0.031 0.000 1.078 130 I CA 0.999 62.240 61.300 -0.097 0.000 1.343 130 I CB -1.242 36.787 38.000 0.048 0.000 1.046 130 I HN 0.219 nan 8.210 nan 0.000 0.405 131 P HA -0.222 nan 4.420 nan 0.000 0.216 131 P C 1.441 178.773 177.300 0.054 0.000 1.150 131 P CA 1.545 64.725 63.100 0.134 0.000 0.843 131 P CB -0.041 31.745 31.700 0.143 0.000 0.787 132 E N 0.203 120.391 120.200 -0.020 0.000 2.072 132 E HA -0.188 4.166 4.350 0.006 0.000 0.191 132 E C 1.808 178.330 176.600 -0.130 0.000 0.985 132 E CA 1.120 57.485 56.400 -0.059 0.000 0.801 132 E CB -0.157 29.504 29.700 -0.066 0.000 0.750 132 E HN 0.129 nan 8.360 nan 0.000 0.452 133 K N -0.105 120.200 120.400 -0.158 0.000 2.032 133 K HA -0.154 4.169 4.320 0.006 0.000 0.209 133 K C 2.203 178.692 176.600 -0.185 0.000 1.048 133 K CA 1.663 57.833 56.287 -0.196 0.000 0.927 133 K CB -0.131 32.220 32.500 -0.249 0.000 0.712 133 K HN 0.235 nan 8.250 nan 0.000 0.441 134 M N 1.101 120.550 119.600 -0.252 0.000 2.175 134 M HA -0.125 4.359 4.480 0.006 0.000 0.264 134 M C 2.173 178.014 176.300 -0.765 0.000 1.063 134 M CA 1.485 56.523 55.300 -0.437 0.000 1.119 134 M CB -0.751 31.521 32.600 -0.547 0.000 1.377 134 M HN 0.090 nan 8.290 nan 0.000 0.415 135 K N 0.973 120.992 120.400 -0.637 0.000 2.032 135 K HA -0.120 4.203 4.320 0.006 0.000 0.209 135 K C 1.981 178.436 176.600 -0.241 0.000 1.048 135 K CA 1.233 57.267 56.287 -0.422 0.000 0.927 135 K CB -0.168 32.304 32.500 -0.046 0.000 0.712 135 K HN 0.248 nan 8.250 nan 0.000 0.441 136 L N -0.132 120.961 121.223 -0.217 0.000 2.042 136 L HA -0.213 4.130 4.340 0.006 0.000 0.210 136 L C 2.359 179.113 176.870 -0.193 0.000 1.076 136 L CA 1.413 56.126 54.840 -0.211 0.000 0.749 136 L CB -0.575 41.303 42.059 -0.302 0.000 0.893 136 L HN 0.246 nan 8.230 nan 0.000 0.432 137 Y N -0.719 119.490 120.300 -0.152 0.000 2.181 137 Y HA -0.271 4.283 4.550 0.007 0.000 0.288 137 Y C 3.095 179.010 175.900 0.026 0.000 1.146 137 Y CA 1.772 59.858 58.100 -0.023 0.000 1.164 137 Y CB -0.620 37.782 38.460 -0.097 0.000 0.982 137 Y HN 0.119 nan 8.280 nan 0.000 0.515 138 S N -0.067 115.635 115.700 0.004 0.000 2.353 138 S HA -0.239 4.235 4.470 0.006 0.000 0.222 138 S C 1.934 176.548 174.600 0.024 0.000 1.035 138 S CA 1.808 59.997 58.200 -0.020 0.000 1.025 138 S CB -0.306 62.840 63.200 -0.090 0.000 0.902 138 S HN 0.540 nan 8.310 nan 0.000 0.440 139 E N -0.568 119.645 120.200 0.022 0.000 2.153 139 E HA -0.131 4.223 4.350 0.006 0.000 0.194 139 E C 1.773 178.405 176.600 0.054 0.000 0.988 139 E CA 1.189 57.609 56.400 0.034 0.000 0.811 139 E CB -0.262 29.456 29.700 0.030 0.000 0.746 139 E HN 0.642 nan 8.360 nan 0.000 0.466 140 F N 1.229 121.150 119.950 -0.049 0.000 2.102 140 F HA -0.190 4.340 4.527 0.005 0.000 0.298 140 F C 2.066 177.833 175.800 -0.056 0.000 1.105 140 F CA 1.040 59.024 58.000 -0.026 0.000 1.239 140 F CB -0.175 38.830 39.000 0.009 0.000 0.991 140 F HN -0.003 nan 8.300 nan 0.000 0.474 141 L N 0.203 121.340 121.223 -0.143 0.000 2.044 141 L HA 0.165 4.509 4.340 0.006 0.000 0.205 141 L C 1.845 178.517 176.870 -0.330 0.000 1.075 141 L CA 1.633 56.200 54.840 -0.455 0.000 0.747 141 L CB -1.231 40.460 42.059 -0.613 0.000 0.903 141 L HN 0.472 nan 8.230 nan 0.000 0.435 142 G N -0.324 108.357 108.800 -0.198 0.000 2.622 142 G HA2 -0.411 3.552 3.960 0.006 0.000 0.307 142 G HA3 -0.411 3.552 3.960 0.006 0.000 0.307 142 G C 0.908 175.722 174.900 -0.144 0.000 1.226 142 G CA 0.527 45.543 45.100 -0.140 0.000 0.997 142 G HN 0.336 nan 8.290 nan 0.000 0.551 143 K N 1.324 121.643 120.400 -0.134 0.000 2.404 143 K HA 0.122 4.446 4.320 0.006 0.000 0.194 143 K C 1.289 177.799 176.600 -0.150 0.000 1.023 143 K CA -0.057 56.157 56.287 -0.122 0.000 1.094 143 K CB 0.378 32.825 32.500 -0.088 0.000 0.841 143 K HN 0.418 nan 8.250 nan 0.000 0.523 144 R N 1.758 122.143 120.500 -0.191 0.000 2.643 144 R HA 0.017 4.361 4.340 0.006 0.000 0.270 144 R C -1.397 174.751 176.300 -0.254 0.000 1.061 144 R CA -1.094 54.892 56.100 -0.190 0.000 1.107 144 R CB 0.202 30.382 30.300 -0.200 0.000 0.999 144 R HN -0.069 nan 8.270 nan 0.000 0.460 145 P HA -0.094 nan 4.420 nan 0.000 0.225 145 P C -0.645 176.201 177.300 -0.758 0.000 1.156 145 P CA 1.110 63.870 63.100 -0.566 0.000 0.787 145 P CB 0.349 31.695 31.700 -0.591 0.000 0.802 146 W N -2.712 118.593 121.300 0.008 0.000 3.029 146 W HA 0.409 5.073 4.660 0.006 0.000 0.339 146 W C 0.866 177.323 176.519 -0.103 0.000 1.198 146 W CA -0.973 56.424 57.345 0.086 0.000 1.148 146 W CB 0.263 29.816 29.460 0.154 0.000 1.451 146 W HN -0.351 nan 8.180 nan 0.000 0.564 147 F N 1.028 121.165 119.950 0.312 0.000 2.234 147 F HA -0.120 4.410 4.527 0.006 0.000 0.299 147 F C 2.169 178.047 175.800 0.130 0.000 1.087 147 F CA 2.032 60.118 58.000 0.144 0.000 1.340 147 F CB -0.458 38.623 39.000 0.136 0.000 1.031 147 F HN 0.478 nan 8.300 nan 0.000 0.500 148 A N -0.937 122.058 122.820 0.292 0.000 2.147 148 A HA 0.551 4.875 4.320 0.006 0.000 0.211 148 A C 1.484 179.136 177.584 0.113 0.000 1.160 148 A CA 1.014 53.166 52.037 0.192 0.000 0.781 148 A CB -0.562 18.533 19.000 0.158 0.000 0.842 148 A HN 0.470 nan 8.150 nan 0.000 0.475 149 G N -0.992 107.881 108.800 0.122 0.000 2.249 149 G HA2 -0.085 3.879 3.960 0.006 0.000 0.089 149 G HA3 -0.085 3.879 3.960 0.006 0.000 0.089 149 G C -0.051 174.948 174.900 0.166 0.000 1.206 149 G CA 0.320 45.470 45.100 0.084 0.000 1.190 149 G HN -0.071 nan 8.290 nan 0.000 0.454 150 D N 1.150 121.641 120.400 0.152 0.000 2.317 150 D HA 0.135 4.779 4.640 0.006 0.000 0.211 150 D C 0.455 176.947 176.300 0.320 0.000 0.966 150 D CA 1.058 55.174 54.000 0.194 0.000 0.876 150 D CB 0.164 41.032 40.800 0.113 0.000 0.927 150 D HN 0.271 nan 8.370 nan 0.000 0.519 151 K N -0.605 119.956 120.400 0.268 0.000 2.435 151 K HA 0.367 4.691 4.320 0.006 0.000 0.251 151 K C -0.744 175.789 176.600 -0.111 0.000 0.954 151 K CA -0.766 55.599 56.287 0.129 0.000 0.820 151 K CB 3.092 35.638 32.500 0.077 0.000 1.292 151 K HN -0.331 nan 8.250 nan 0.000 0.436 152 V N 2.124 121.690 119.914 -0.581 0.000 2.763 152 V HA 0.116 4.240 4.120 0.006 0.000 0.306 152 V C 0.446 176.434 176.094 -0.177 0.000 1.059 152 V CA 0.351 62.187 62.300 -0.773 0.000 1.138 152 V CB 0.468 31.680 31.823 -1.018 0.000 0.940 152 V HN 1.012 nan 8.190 nan 0.000 0.489 153 T N 1.299 115.840 114.554 -0.022 0.000 2.864 153 T HA 0.443 4.797 4.350 0.006 0.000 0.289 153 T C 0.599 175.437 174.700 0.230 0.000 1.082 153 T CA -0.099 62.068 62.100 0.111 0.000 1.009 153 T CB 1.204 70.123 68.868 0.084 0.000 1.234 153 T HN 0.605 nan 8.240 nan 0.000 0.526 154 Y N 1.171 121.565 120.300 0.156 0.000 2.315 154 Y HA -0.005 4.548 4.550 0.005 0.000 0.288 154 Y C 1.970 178.039 175.900 0.282 0.000 1.154 154 Y CA 1.318 59.503 58.100 0.140 0.000 1.229 154 Y CB -1.396 37.052 38.460 -0.020 0.000 0.980 154 Y HN 0.403 nan 8.280 nan 0.000 0.540 155 V N -1.940 117.686 119.914 -0.480 0.000 2.970 155 V HA -0.143 3.981 4.120 0.006 0.000 0.260 155 V C 1.671 177.778 176.094 0.020 0.000 1.100 155 V CA 1.702 63.804 62.300 -0.329 0.000 1.122 155 V CB -0.530 31.052 31.823 -0.402 0.000 0.721 155 V HN 0.350 nan 8.190 nan 0.000 0.483 156 D N 0.633 121.156 120.400 0.205 0.000 2.178 156 D HA -0.105 4.539 4.640 0.006 0.000 0.202 156 D C 1.910 178.243 176.300 0.055 0.000 0.974 156 D CA 1.492 55.693 54.000 0.336 0.000 0.841 156 D CB -0.151 40.883 40.800 0.389 0.000 0.953 156 D HN 0.566 nan 8.370 nan 0.000 0.478 157 F N 1.159 121.147 119.950 0.062 0.000 2.146 157 F HA -0.081 4.449 4.527 0.006 0.000 0.298 157 F C 2.482 178.277 175.800 -0.008 0.000 1.096 157 F CA 0.585 58.584 58.000 -0.003 0.000 1.275 157 F CB -0.675 38.377 39.000 0.086 0.000 1.008 157 F HN -0.103 nan 8.300 nan 0.000 0.480 158 L N -0.332 120.997 121.223 0.177 0.000 1.994 158 L HA -0.215 4.129 4.340 0.006 0.000 0.208 158 L C 2.777 179.616 176.870 -0.052 0.000 1.071 158 L CA 1.343 56.221 54.840 0.063 0.000 0.745 158 L CB -1.317 40.768 42.059 0.043 0.000 0.892 158 L HN 0.136 nan 8.230 nan 0.000 0.431 159 A N -0.623 122.101 122.820 -0.160 0.000 1.902 159 A HA -0.291 4.033 4.320 0.006 0.000 0.217 159 A C 2.246 179.729 177.584 -0.169 0.000 1.181 159 A CA 1.735 53.545 52.037 -0.378 0.000 0.623 159 A CB -0.998 17.434 19.000 -0.946 0.000 0.818 159 A HN 0.500 nan 8.150 nan 0.000 0.443 160 Y N 1.064 121.308 120.300 -0.093 0.000 2.081 160 Y HA -0.290 4.263 4.550 0.006 0.000 0.280 160 Y C 2.080 177.930 175.900 -0.083 0.000 1.163 160 Y CA 2.318 60.337 58.100 -0.134 0.000 1.135 160 Y CB -0.532 37.358 38.460 -0.950 0.000 0.970 160 Y HN 0.447 nan 8.280 nan 0.000 0.498 161 D N -0.004 120.348 120.400 -0.082 0.000 2.092 161 D HA -0.229 4.415 4.640 0.006 0.000 0.193 161 D C 2.057 178.298 176.300 -0.097 0.000 0.994 161 D CA 1.794 55.772 54.000 -0.038 0.000 0.828 161 D CB -0.482 40.406 40.800 0.146 0.000 0.963 161 D HN 0.403 nan 8.370 nan 0.000 0.450 162 I N 0.031 120.549 120.570 -0.088 0.000 2.394 162 I HA -0.102 4.072 4.170 0.006 0.000 0.251 162 I C 2.086 178.179 176.117 -0.040 0.000 1.136 162 I CA 0.857 62.141 61.300 -0.026 0.000 1.425 162 I CB -0.182 37.791 38.000 -0.045 0.000 1.079 162 I HN 0.138 nan 8.210 nan 0.000 0.425 163 L N -0.297 120.799 121.223 -0.211 0.000 2.027 163 L HA -0.205 4.138 4.340 0.006 0.000 0.206 163 L C 2.240 179.100 176.870 -0.018 0.000 1.074 163 L CA 1.727 56.466 54.840 -0.168 0.000 0.745 163 L CB -0.799 41.138 42.059 -0.203 0.000 0.898 163 L HN 0.234 nan 8.230 nan 0.000 0.433 164 D N -0.173 120.132 120.400 -0.159 0.000 2.106 164 D HA -0.241 4.403 4.640 0.006 0.000 0.191 164 D C 2.263 178.621 176.300 0.097 0.000 0.997 164 D CA 1.545 55.487 54.000 -0.098 0.000 0.834 164 D CB 0.045 40.600 40.800 -0.409 0.000 0.956 164 D HN 0.242 nan 8.370 nan 0.000 0.448 165 Q N -1.274 118.579 119.800 0.089 0.000 2.061 165 Q HA -0.213 4.131 4.340 0.006 0.000 0.204 165 Q C 2.269 178.425 176.000 0.260 0.000 0.984 165 Q CA 1.421 57.325 55.803 0.170 0.000 0.846 165 Q CB -0.322 28.487 28.738 0.119 0.000 0.902 165 Q HN 0.494 nan 8.270 nan 0.000 0.421 166 Y N -0.448 119.939 120.300 0.144 0.000 2.274 166 Y HA -0.224 4.330 4.550 0.007 0.000 0.290 166 Y C 2.211 178.280 175.900 0.282 0.000 1.145 166 Y CA 1.495 59.709 58.100 0.190 0.000 1.203 166 Y CB -0.389 38.132 38.460 0.102 0.000 0.984 166 Y HN 0.338 nan 8.280 nan 0.000 0.533 167 H N -0.715 118.513 119.070 0.265 0.000 2.428 167 H HA -0.089 4.471 4.556 0.007 0.000 0.296 167 H C 2.034 177.483 175.328 0.203 0.000 1.062 167 H CA 1.108 57.278 56.048 0.203 0.000 1.350 167 H CB 0.007 29.854 29.762 0.141 0.000 1.403 167 H HN 0.305 nan 8.280 nan 0.000 0.533 168 I N -0.017 120.705 120.570 0.253 0.000 2.315 168 I HA -0.255 3.919 4.170 0.006 0.000 0.248 168 I C 2.185 178.488 176.117 0.310 0.000 1.117 168 I CA 0.789 62.224 61.300 0.225 0.000 1.404 168 I CB -0.277 37.889 38.000 0.276 0.000 1.071 168 I HN 0.204 nan 8.210 nan 0.000 0.419 169 F N 1.419 121.457 119.950 0.146 0.000 2.146 169 F HA -0.142 4.389 4.527 0.007 0.000 0.298 169 F C 1.298 177.058 175.800 -0.067 0.000 1.096 169 F CA 1.196 59.087 58.000 -0.182 0.000 1.275 169 F CB 0.364 39.080 39.000 -0.473 0.000 1.008 169 F HN -0.065 nan 8.300 nan 0.000 0.480 170 E N -0.411 119.912 120.200 0.206 0.000 2.761 170 E HA 0.275 4.629 4.350 0.006 0.000 0.266 170 E C -2.192 174.515 176.600 0.179 0.000 1.097 170 E CA -2.836 53.654 56.400 0.151 0.000 0.773 170 E CB 0.890 30.752 29.700 0.270 0.000 1.453 170 E HN -0.064 nan 8.360 nan 0.000 0.388 171 P HA -0.151 nan 4.420 nan 0.000 0.218 171 P C 0.273 177.685 177.300 0.187 0.000 1.146 171 P CA 1.305 64.414 63.100 0.016 0.000 0.813 171 P CB 0.319 31.991 31.700 -0.046 0.000 0.778 172 K N -1.183 119.315 120.400 0.163 0.000 2.404 172 K HA 0.029 4.353 4.320 0.006 0.000 0.194 172 K C 1.841 178.557 176.600 0.193 0.000 1.023 172 K CA 0.432 56.814 56.287 0.159 0.000 1.094 172 K CB -0.594 31.962 32.500 0.094 0.000 0.841 172 K HN 0.294 nan 8.250 nan 0.000 0.523 173 C N -0.105 119.349 119.300 0.258 0.000 2.422 173 C HA 0.028 4.492 4.460 0.006 0.000 0.286 173 C C 1.555 176.730 174.990 0.308 0.000 1.412 173 C CA 0.126 59.307 59.018 0.272 0.000 1.786 173 C CB -0.665 27.250 27.740 0.292 0.000 1.835 173 C HN 0.222 nan 8.230 nan 0.000 0.533 174 L N 0.847 122.222 121.223 0.253 0.000 2.616 174 L HA 0.229 4.573 4.340 0.006 0.000 0.229 174 L C 1.890 178.850 176.870 0.151 0.000 1.110 174 L CA 0.989 55.975 54.840 0.244 0.000 0.884 174 L CB -0.772 41.288 42.059 0.003 0.000 1.115 174 L HN 0.230 nan 8.230 nan 0.000 0.481 175 D N 0.707 121.160 120.400 0.087 0.000 2.133 175 D HA -0.183 4.461 4.640 0.006 0.000 0.195 175 D C 2.151 178.378 176.300 -0.123 0.000 0.997 175 D CA 1.621 55.625 54.000 0.008 0.000 0.840 175 D CB 0.143 40.951 40.800 0.014 0.000 0.947 175 D HN 0.282 nan 8.370 nan 0.000 0.452 176 A N -0.058 122.579 122.820 -0.305 0.000 2.067 176 A HA -0.074 4.250 4.320 0.006 0.000 0.219 176 A C 0.511 177.572 177.584 -0.872 0.000 1.158 176 A CA 0.560 52.191 52.037 -0.676 0.000 0.661 176 A CB -0.416 17.969 19.000 -1.025 0.000 0.801 176 A HN 0.143 nan 8.150 nan 0.000 0.452 177 F N -0.318 119.639 119.950 0.012 0.000 2.363 177 F HA 0.341 4.872 4.527 0.007 0.000 0.366 177 F C -1.698 174.105 175.800 0.004 0.000 1.083 177 F CA -2.582 55.423 58.000 0.008 0.000 1.176 177 F CB 1.002 40.011 39.000 0.015 0.000 1.432 177 F HN -0.005 nan 8.300 nan 0.000 0.482 178 P HA -0.222 nan 4.420 nan 0.000 0.216 178 P C 1.277 178.621 177.300 0.073 0.000 1.150 178 P CA 1.551 64.689 63.100 0.063 0.000 0.843 178 P CB 0.187 31.901 31.700 0.023 0.000 0.787 179 N N 0.306 119.056 118.700 0.082 0.000 2.331 179 N HA -0.101 4.643 4.740 0.006 0.000 0.180 179 N C 1.784 177.342 175.510 0.079 0.000 1.019 179 N CA 0.950 54.026 53.050 0.043 0.000 0.881 179 N CB -1.291 37.198 38.487 0.003 0.000 0.972 179 N HN 0.232 nan 8.380 nan 0.000 0.435 180 L N 0.363 121.659 121.223 0.121 0.000 2.095 180 L HA 0.028 4.372 4.340 0.006 0.000 0.204 180 L C 2.486 179.453 176.870 0.160 0.000 1.080 180 L CA 0.908 55.835 54.840 0.144 0.000 0.759 180 L CB -0.262 41.862 42.059 0.109 0.000 0.914 180 L HN 0.091 nan 8.230 nan 0.000 0.439 181 K N 0.023 120.486 120.400 0.106 0.000 2.057 181 K HA -0.180 4.144 4.320 0.006 0.000 0.207 181 K C 1.635 178.288 176.600 0.089 0.000 1.049 181 K CA 1.487 57.813 56.287 0.065 0.000 0.931 181 K CB -0.221 32.308 32.500 0.048 0.000 0.714 181 K HN 0.267 nan 8.250 nan 0.000 0.440 182 D N 0.514 120.962 120.400 0.080 0.000 2.144 182 D HA -0.149 4.495 4.640 0.006 0.000 0.199 182 D C 1.632 177.964 176.300 0.053 0.000 0.984 182 D CA 0.793 54.819 54.000 0.043 0.000 0.834 182 D CB -0.275 40.528 40.800 0.006 0.000 0.955 182 D HN 0.102 nan 8.370 nan 0.000 0.465 183 F N 1.412 121.342 119.950 -0.033 0.000 2.134 183 F HA -0.129 4.402 4.527 0.007 0.000 0.299 183 F C 2.066 177.946 175.800 0.135 0.000 1.097 183 F CA 1.122 59.109 58.000 -0.021 0.000 1.264 183 F CB -0.310 38.701 39.000 0.018 0.000 1.001 183 F HN -0.122 nan 8.300 nan 0.000 0.479 184 L N 0.102 121.425 121.223 0.167 0.000 2.012 184 L HA -0.232 4.112 4.340 0.006 0.000 0.210 184 L C 2.854 179.808 176.870 0.140 0.000 1.073 184 L CA 1.322 56.281 54.840 0.197 0.000 0.748 184 L CB -1.307 40.889 42.059 0.229 0.000 0.891 184 L HN 0.298 nan 8.230 nan 0.000 0.431 185 A N -0.129 122.738 122.820 0.079 0.000 1.902 185 A HA -0.242 4.082 4.320 0.006 0.000 0.217 185 A C 2.439 180.021 177.584 -0.003 0.000 1.181 185 A CA 1.694 53.763 52.037 0.053 0.000 0.623 185 A CB -0.587 18.438 19.000 0.042 0.000 0.818 185 A HN 0.329 nan 8.150 nan 0.000 0.443 186 R N -1.739 118.715 120.500 -0.076 0.000 2.091 186 R HA -0.172 4.172 4.340 0.006 0.000 0.238 186 R C 1.982 178.254 176.300 -0.046 0.000 1.136 186 R CA 1.895 57.924 56.100 -0.118 0.000 0.959 186 R CB -0.451 29.659 30.300 -0.316 0.000 0.856 186 R HN 0.512 nan 8.270 nan 0.000 0.437 187 F N 1.808 121.604 119.950 -0.258 0.000 2.075 187 F HA -0.156 4.374 4.527 0.006 0.000 0.297 187 F C 1.887 177.519 175.800 -0.280 0.000 1.113 187 F CA 1.831 59.652 58.000 -0.298 0.000 1.218 187 F CB -0.053 38.582 39.000 -0.609 0.000 0.984 187 F HN 0.077 nan 8.300 nan 0.000 0.472 188 E N -0.464 119.679 120.200 -0.096 0.000 2.268 188 E HA -0.098 4.256 4.350 0.006 0.000 0.195 188 E C 2.335 178.871 176.600 -0.106 0.000 0.995 188 E CA 0.666 57.014 56.400 -0.087 0.000 0.836 188 E CB -0.498 29.259 29.700 0.095 0.000 0.763 188 E HN 0.583 nan 8.360 nan 0.000 0.491 189 G N 1.252 109.999 108.800 -0.089 0.000 2.511 189 G HA2 -0.072 3.891 3.960 0.006 0.000 0.217 189 G HA3 -0.072 3.891 3.960 0.006 0.000 0.217 189 G C 0.772 175.628 174.900 -0.073 0.000 1.133 189 G CA -0.177 44.888 45.100 -0.059 0.000 0.792 189 G HN 0.049 nan 8.290 nan 0.000 0.539 190 L N 1.090 122.228 121.223 -0.142 0.000 2.513 190 L HA 0.043 4.386 4.340 0.006 0.000 0.272 190 L C 1.937 178.759 176.870 -0.080 0.000 1.187 190 L CA -0.305 54.466 54.840 -0.114 0.000 0.895 190 L CB 0.755 42.665 42.059 -0.248 0.000 1.147 190 L HN 0.162 nan 8.230 nan 0.000 0.483 191 K N 3.172 123.552 120.400 -0.033 0.000 2.034 191 K HA -0.256 4.068 4.320 0.006 0.000 0.214 191 K C 1.697 178.281 176.600 -0.026 0.000 1.051 191 K CA 2.018 58.287 56.287 -0.030 0.000 0.931 191 K CB 0.131 32.614 32.500 -0.029 0.000 0.715 191 K HN 0.429 nan 8.250 nan 0.000 0.446 192 K N 0.388 120.774 120.400 -0.023 0.000 2.147 192 K HA -0.054 4.270 4.320 0.006 0.000 0.205 192 K C 1.946 178.573 176.600 0.044 0.000 1.049 192 K CA 0.970 57.254 56.287 -0.006 0.000 0.936 192 K CB -0.033 32.437 32.500 -0.050 0.000 0.722 192 K HN 0.217 nan 8.250 nan 0.000 0.446 193 I N -0.186 120.381 120.570 -0.004 0.000 2.233 193 I HA -0.156 4.018 4.170 0.006 0.000 0.243 193 I C 2.269 178.382 176.117 -0.007 0.000 1.093 193 I CA 1.171 62.452 61.300 -0.031 0.000 1.380 193 I CB -1.337 36.462 38.000 -0.334 0.000 1.067 193 I HN 0.118 nan 8.210 nan 0.000 0.413 194 S N 0.856 116.522 115.700 -0.056 0.000 2.359 194 S HA -0.182 4.292 4.470 0.006 0.000 0.224 194 S C 2.265 176.839 174.600 -0.043 0.000 1.035 194 S CA 1.655 59.820 58.200 -0.058 0.000 1.018 194 S CB -0.218 62.952 63.200 -0.050 0.000 0.876 194 S HN 0.467 nan 8.310 nan 0.000 0.448 195 A N 0.652 123.471 122.820 -0.001 0.000 1.851 195 A HA -0.130 4.194 4.320 0.006 0.000 0.216 195 A C 2.070 179.693 177.584 0.066 0.000 1.195 195 A CA 1.992 54.044 52.037 0.025 0.000 0.622 195 A CB -1.511 17.514 19.000 0.040 0.000 0.831 195 A HN 0.736 nan 8.150 nan 0.000 0.444 196 Y N 0.227 120.510 120.300 -0.028 0.000 2.151 196 Y HA -0.228 4.326 4.550 0.007 0.000 0.284 196 Y C 2.323 178.180 175.900 -0.071 0.000 1.166 196 Y CA 1.974 60.084 58.100 0.016 0.000 1.163 196 Y CB -0.540 37.967 38.460 0.077 0.000 0.974 196 Y HN 0.315 nan 8.280 nan 0.000 0.511 197 M N -0.375 118.987 119.600 -0.395 0.000 2.346 197 M HA -0.229 4.255 4.480 0.006 0.000 0.263 197 M C 1.316 177.245 176.300 -0.619 0.000 1.064 197 M CA 1.760 56.466 55.300 -0.990 0.000 1.083 197 M CB -0.141 32.066 32.600 -0.656 0.000 1.399 197 M HN 0.119 nan 8.290 nan 0.000 0.435 198 K N -0.455 119.778 120.400 -0.279 0.000 2.358 198 K HA 0.089 4.413 4.320 0.006 0.000 0.197 198 K C 0.616 177.176 176.600 -0.065 0.000 1.025 198 K CA -0.168 56.037 56.287 -0.136 0.000 1.104 198 K CB 0.432 32.886 32.500 -0.077 0.000 0.855 198 K HN 0.235 nan 8.250 nan 0.000 0.531 199 S N -0.340 115.324 115.700 -0.061 0.000 2.652 199 S HA 0.086 4.560 4.470 0.006 0.000 0.270 199 S C 1.327 175.950 174.600 0.038 0.000 1.243 199 S CA -0.385 57.829 58.200 0.024 0.000 0.999 199 S CB 1.607 64.878 63.200 0.118 0.000 0.973 199 S HN 0.158 nan 8.310 nan 0.000 0.544 200 S N 0.962 116.697 115.700 0.059 0.000 2.447 200 S HA -0.069 4.405 4.470 0.006 0.000 0.233 200 S C 1.553 176.202 174.600 0.081 0.000 1.006 200 S CA 0.347 58.582 58.200 0.058 0.000 0.957 200 S CB -0.497 62.730 63.200 0.045 0.000 0.773 200 S HN 0.777 nan 8.310 nan 0.000 0.507 201 R N -0.543 120.031 120.500 0.124 0.000 2.200 201 R HA 0.181 4.525 4.340 0.006 0.000 0.208 201 R C 0.099 176.488 176.300 0.150 0.000 1.033 201 R CA 0.132 56.346 56.100 0.189 0.000 1.000 201 R CB -0.240 30.281 30.300 0.369 0.000 0.906 201 R HN 0.485 nan 8.270 nan 0.000 0.462 202 Y N 1.467 121.649 120.300 -0.197 0.000 2.632 202 Y HA 0.056 4.609 4.550 0.006 0.000 0.329 202 Y C -0.345 175.515 175.900 -0.066 0.000 1.174 202 Y CA -0.222 57.671 58.100 -0.345 0.000 1.469 202 Y CB 0.453 38.642 38.460 -0.451 0.000 1.242 202 Y HN -0.092 nan 8.280 nan 0.000 0.540 203 L N 6.297 127.236 121.223 -0.474 0.000 2.481 203 L HA 0.295 4.639 4.340 0.006 0.000 0.255 203 L C 0.497 177.050 176.870 -0.528 0.000 1.192 203 L CA 0.354 54.997 54.840 -0.329 0.000 0.924 203 L CB 0.823 42.837 42.059 -0.075 0.000 1.179 203 L HN 0.766 nan 8.230 nan 0.000 0.491 204 S N 0.949 116.245 115.700 -0.672 0.000 2.371 204 S HA 0.079 4.553 4.470 0.006 0.000 0.224 204 S C 0.798 175.182 174.600 -0.359 0.000 1.029 204 S CA 1.220 59.086 58.200 -0.557 0.000 0.978 204 S CB -0.005 63.044 63.200 -0.252 0.000 0.833 204 S HN 0.774 nan 8.310 nan 0.000 0.466 205 T N 0.148 114.548 114.554 -0.256 0.000 2.883 205 T HA 0.638 4.992 4.350 0.006 0.000 0.301 205 T C -3.225 171.369 174.700 -0.178 0.000 1.158 205 T CA -1.699 60.266 62.100 -0.226 0.000 1.007 205 T CB 1.649 70.389 68.868 -0.213 0.000 1.186 205 T HN -0.014 nan 8.240 nan 0.000 0.499 206 P HA 0.446 nan 4.420 nan 0.000 0.274 206 P C 0.496 177.642 177.300 -0.257 0.000 1.237 206 P CA -0.679 62.280 63.100 -0.235 0.000 0.793 206 P CB 1.261 32.848 31.700 -0.187 0.000 0.977 207 I N -0.549 119.801 120.570 -0.368 0.000 2.339 207 I HA -0.051 4.123 4.170 0.006 0.000 0.245 207 I C 0.929 176.734 176.117 -0.520 0.000 1.096 207 I CA 1.043 62.043 61.300 -0.501 0.000 1.408 207 I CB -0.198 37.377 38.000 -0.709 0.000 1.092 207 I HN 0.164 nan 8.210 nan 0.000 0.423 208 F N 0.327 120.186 119.950 -0.151 0.000 2.461 208 F HA 0.320 4.850 4.527 0.006 0.000 0.332 208 F C 1.133 176.825 175.800 -0.180 0.000 1.073 208 F CA -1.054 56.861 58.000 -0.141 0.000 1.017 208 F CB 0.696 39.542 39.000 -0.258 0.000 1.301 208 F HN -0.132 nan 8.300 nan 0.000 0.492 209 S N -0.121 115.617 115.700 0.063 0.000 2.626 209 S HA 0.214 4.688 4.470 0.006 0.000 0.257 209 S C 0.806 175.329 174.600 -0.128 0.000 1.288 209 S CA -0.661 57.474 58.200 -0.108 0.000 0.980 209 S CB 0.519 63.599 63.200 -0.200 0.000 0.975 209 S HN 0.607 nan 8.310 nan 0.000 0.577 210 K N -0.325 120.014 120.400 -0.102 0.000 2.283 210 K HA 0.106 4.430 4.320 0.006 0.000 0.202 210 K C 1.515 178.081 176.600 -0.056 0.000 1.048 210 K CA 0.447 56.726 56.287 -0.013 0.000 0.948 210 K CB -0.354 32.236 32.500 0.150 0.000 0.742 210 K HN 0.357 nan 8.250 nan 0.000 0.458 211 L N 0.643 121.693 121.223 -0.289 0.000 2.291 211 L HA 0.028 4.372 4.340 0.006 0.000 0.214 211 L C 1.205 177.836 176.870 -0.400 0.000 1.120 211 L CA 0.672 55.237 54.840 -0.458 0.000 0.799 211 L CB -1.438 40.364 42.059 -0.428 0.000 0.925 211 L HN 0.065 nan 8.230 nan 0.000 0.446 212 A N -0.370 122.121 122.820 -0.549 0.000 2.313 212 A HA 0.189 4.513 4.320 0.006 0.000 0.261 212 A C 1.131 178.425 177.584 -0.484 0.000 1.090 212 A CA -0.261 51.294 52.037 -0.804 0.000 0.807 212 A CB 0.398 18.783 19.000 -1.026 0.000 1.055 212 A HN 0.265 nan 8.150 nan 0.000 0.492 213 Q N -1.343 118.129 119.800 -0.546 0.000 2.392 213 Q HA 0.076 4.420 4.340 0.006 0.000 0.203 213 Q C -0.694 174.978 176.000 -0.545 0.000 0.917 213 Q CA 0.390 55.896 55.803 -0.495 0.000 0.939 213 Q CB 0.412 28.832 28.738 -0.530 0.000 1.063 213 Q HN 0.689 nan 8.270 nan 0.000 0.516 214 W N -0.505 120.390 121.300 -0.674 0.000 3.167 214 W HA 0.334 4.997 4.660 0.006 0.000 0.324 214 W C -0.140 176.303 176.519 -0.128 0.000 1.230 214 W CA -0.575 56.512 57.345 -0.430 0.000 1.184 214 W CB 1.113 30.268 29.460 -0.508 0.000 1.414 214 W HN -0.144 nan 8.180 nan 0.000 0.551 215 S N 3.235 118.244 115.700 -1.151 0.000 3.477 215 S HA -0.309 4.165 4.470 0.006 0.000 0.371 215 S C 0.450 174.808 174.600 -0.404 0.000 0.965 215 S CA 1.659 59.267 58.200 -0.988 0.000 1.239 215 S CB -1.377 61.036 63.200 -1.312 0.000 0.918 215 S HN 0.739 nan 8.310 nan 0.000 0.498 216 N N 0.193 118.703 118.700 -0.316 0.000 2.184 216 N HA 0.205 4.949 4.740 0.006 0.000 0.206 216 N C -0.147 175.272 175.510 -0.152 0.000 1.151 216 N CA 0.165 53.100 53.050 -0.192 0.000 0.878 216 N CB 0.283 38.654 38.487 -0.193 0.000 1.014 216 N HN 0.829 nan 8.380 nan 0.000 0.512 217 K N 0.000 120.299 120.400 -0.169 0.000 2.780 217 K HA 0.000 4.324 4.320 0.006 0.000 0.191 217 K CA 0.000 56.214 56.287 -0.121 0.000 0.838 217 K CB 0.000 32.439 32.500 -0.101 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543