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 1f2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.090 0.000 1.274 1 A CA 0.000 52.085 52.037 0.079 0.000 0.836 1 A CB 0.000 19.064 19.000 0.107 0.000 0.831 2 P HA 0.486 nan 4.420 nan 0.000 0.268 2 P C 1.090 178.439 177.300 0.082 0.000 1.208 2 P CA 0.385 63.512 63.100 0.045 0.000 0.777 2 P CB 0.769 32.458 31.700 -0.019 0.000 0.875 3 A N 1.283 124.102 122.820 -0.001 0.000 1.898 3 A HA 0.288 4.642 4.320 0.055 0.000 0.216 3 A C 0.987 178.527 177.584 -0.073 0.000 1.181 3 A CA 1.677 53.711 52.037 -0.005 0.000 0.620 3 A CB -0.637 18.334 19.000 -0.047 0.000 0.819 3 A HN 0.717 nan 8.150 nan 0.000 0.442 4 A N -1.604 121.067 122.820 -0.248 0.000 2.520 4 A HA 0.608 4.962 4.320 0.055 0.000 0.298 4 A C -1.245 175.984 177.584 -0.592 0.000 1.051 4 A CA -0.357 51.389 52.037 -0.484 0.000 0.690 4 A CB 1.539 20.354 19.000 -0.309 0.000 1.281 4 A HN 0.552 nan 8.150 nan 0.000 0.402 5 V N 1.859 121.264 119.914 -0.848 0.000 2.686 5 V HA 0.604 4.757 4.120 0.055 0.000 0.306 5 V C -1.516 174.294 176.094 -0.474 0.000 1.065 5 V CA -0.453 61.449 62.300 -0.664 0.000 0.894 5 V CB 2.142 33.568 31.823 -0.662 0.000 1.004 5 V HN 0.933 nan 8.190 nan 0.000 0.424 6 D N 2.633 122.794 120.400 -0.399 0.000 2.402 6 D HA 0.296 4.969 4.640 0.055 0.000 0.252 6 D C 0.163 176.359 176.300 -0.174 0.000 1.294 6 D CA -0.467 53.422 54.000 -0.184 0.000 0.948 6 D CB 1.065 41.795 40.800 -0.116 0.000 1.202 6 D HN 0.485 nan 8.370 nan 0.000 0.561 7 W N 2.462 123.786 121.300 0.040 0.000 2.538 7 W HA -0.001 4.698 4.660 0.065 0.000 0.254 7 W C 2.065 178.596 176.519 0.021 0.000 1.249 7 W CA 0.050 57.427 57.345 0.053 0.000 1.253 7 W CB 0.184 29.704 29.460 0.100 0.000 1.130 7 W HN 0.293 nan 8.180 nan 0.000 0.618 8 R N -0.044 120.560 120.500 0.174 0.000 2.148 8 R HA -0.059 4.314 4.340 0.055 0.000 0.227 8 R C 2.316 178.633 176.300 0.028 0.000 1.103 8 R CA 1.197 57.343 56.100 0.077 0.000 0.983 8 R CB -0.620 29.676 30.300 -0.006 0.000 0.874 8 R HN 0.129 nan 8.270 nan 0.000 0.451 9 A N 0.945 123.766 122.820 0.002 0.000 2.067 9 A HA -0.094 4.259 4.320 0.055 0.000 0.219 9 A C 1.605 179.195 177.584 0.010 0.000 1.158 9 A CA 1.033 53.056 52.037 -0.024 0.000 0.661 9 A CB -0.024 18.932 19.000 -0.073 0.000 0.801 9 A HN 0.100 nan 8.150 nan 0.000 0.452 10 R N -1.026 119.514 120.500 0.068 0.000 2.388 10 R HA 0.312 4.685 4.340 0.055 0.000 0.247 10 R C 1.133 177.521 176.300 0.145 0.000 0.931 10 R CA 0.608 56.803 56.100 0.158 0.000 1.082 10 R CB -0.307 30.174 30.300 0.302 0.000 1.135 10 R HN 0.588 nan 8.270 nan 0.000 0.525 11 G N 0.119 108.923 108.800 0.005 0.000 2.198 11 G HA2 -0.328 3.666 3.960 0.055 0.000 0.260 11 G HA3 -0.328 3.666 3.960 0.055 0.000 0.260 11 G C 0.729 175.261 174.900 -0.613 0.000 1.025 11 G CA 0.377 45.367 45.100 -0.182 0.000 0.769 11 G HN 0.462 nan 8.290 nan 0.000 0.507 12 A N -1.202 121.403 122.820 -0.358 0.000 2.275 12 A HA 0.649 5.002 4.320 0.055 0.000 0.212 12 A C 0.877 178.368 177.584 -0.154 0.000 1.201 12 A CA 1.077 52.855 52.037 -0.431 0.000 0.843 12 A CB 0.564 19.654 19.000 0.150 0.000 0.873 12 A HN 1.020 nan 8.150 nan 0.000 0.492 13 V N 1.308 121.185 119.914 -0.063 0.000 2.495 13 V HA 0.392 4.545 4.120 0.055 0.000 0.298 13 V C 0.602 176.717 176.094 0.035 0.000 1.031 13 V CA -0.311 62.016 62.300 0.046 0.000 0.871 13 V CB 1.424 33.344 31.823 0.161 0.000 0.988 13 V HN 0.479 nan 8.190 nan 0.000 0.432 14 T N 2.143 116.728 114.554 0.053 0.000 2.754 14 T HA 0.684 5.067 4.350 0.055 0.000 0.286 14 T C 0.458 175.211 174.700 0.089 0.000 0.997 14 T CA 0.036 62.170 62.100 0.056 0.000 0.982 14 T CB 1.132 70.033 68.868 0.054 0.000 1.027 14 T HN 1.132 nan 8.240 nan 0.000 0.529 15 A N 0.911 123.781 122.820 0.082 0.000 2.406 15 A HA 0.493 4.846 4.320 0.055 0.000 0.243 15 A C 0.523 178.159 177.584 0.086 0.000 1.082 15 A CA -0.726 51.370 52.037 0.099 0.000 0.786 15 A CB -0.234 18.814 19.000 0.081 0.000 1.029 15 A HN 0.862 nan 8.150 nan 0.000 0.495 16 V N 2.571 122.540 119.914 0.091 0.000 2.655 16 V HA 0.067 4.220 4.120 0.055 0.000 0.300 16 V C 0.727 176.834 176.094 0.022 0.000 1.044 16 V CA 0.532 62.847 62.300 0.025 0.000 1.095 16 V CB 0.226 32.066 31.823 0.028 0.000 0.952 16 V HN 0.943 nan 8.190 nan 0.000 0.485 17 K N 2.735 123.127 120.400 -0.013 0.000 2.450 17 K HA 0.576 4.930 4.320 0.055 0.000 0.248 17 K C -0.958 175.551 176.600 -0.152 0.000 1.056 17 K CA -0.895 55.382 56.287 -0.017 0.000 0.974 17 K CB 0.874 33.454 32.500 0.135 0.000 1.334 17 K HN 0.634 nan 8.250 nan 0.000 0.516 18 D N 0.947 121.219 120.400 -0.214 0.000 2.542 18 D HA 0.037 4.710 4.640 0.055 0.000 0.252 18 D C 0.171 176.182 176.300 -0.482 0.000 1.222 18 D CA -0.355 53.487 54.000 -0.262 0.000 0.895 18 D CB 1.304 42.067 40.800 -0.063 0.000 1.207 18 D HN 0.547 nan 8.370 nan 0.000 0.558 19 Q N 2.979 122.360 119.800 -0.698 0.000 2.378 19 Q HA 0.215 4.588 4.340 0.055 0.000 0.205 19 Q C 1.163 177.169 176.000 0.011 0.000 0.954 19 Q CA 0.462 55.909 55.803 -0.595 0.000 0.901 19 Q CB 0.118 28.463 28.738 -0.655 0.000 0.981 19 Q HN 0.538 nan 8.270 nan 0.000 0.483 20 G N 1.708 110.492 108.800 -0.026 0.000 2.552 20 G HA2 -0.390 3.603 3.960 0.055 0.000 0.265 20 G HA3 -0.390 3.603 3.960 0.055 0.000 0.265 20 G C 0.098 174.984 174.900 -0.025 0.000 1.234 20 G CA 0.317 45.434 45.100 0.028 0.000 0.944 20 G HN 0.444 nan 8.290 nan 0.000 0.568 21 Q N -0.678 119.119 119.800 -0.004 0.000 2.415 21 Q HA 0.231 4.604 4.340 0.055 0.000 0.206 21 Q C 1.029 177.025 176.000 -0.006 0.000 0.946 21 Q CA 0.349 56.131 55.803 -0.035 0.000 0.951 21 Q CB 0.093 28.813 28.738 -0.031 0.000 1.026 21 Q HN 0.565 nan 8.270 nan 0.000 0.510 22 c N -0.128 118.502 118.600 0.050 0.000 2.330 22 c HA 0.559 5.162 4.570 0.055 0.000 0.344 22 c C 1.443 175.593 174.090 0.100 0.000 1.273 22 c CA -0.627 55.755 56.329 0.088 0.000 1.879 22 c CB 0.420 43.023 42.510 0.154 0.000 2.376 22 c HN 0.554 nan 8.230 nan 0.000 0.534 23 G N 4.006 112.869 108.800 0.106 0.000 3.455 23 G HA2 0.183 4.176 3.960 0.055 0.000 0.250 23 G HA3 0.183 4.176 3.960 0.055 0.000 0.250 23 G C 0.833 175.887 174.900 0.256 0.000 1.071 23 G CA 0.384 45.568 45.100 0.141 0.000 1.812 23 G HN 1.090 nan 8.290 nan 0.000 0.643 24 S N -1.048 114.771 115.700 0.197 0.000 2.618 24 S HA -0.024 4.480 4.470 0.055 0.000 0.242 24 S C 2.140 176.685 174.600 -0.092 0.000 0.972 24 S CA 0.093 58.301 58.200 0.014 0.000 1.004 24 S CB -0.967 62.286 63.200 0.088 0.000 0.778 24 S HN 0.681 nan 8.310 nan 0.000 0.459 25 C N 0.941 120.314 119.300 0.121 0.000 2.401 25 C HA -0.099 4.394 4.460 0.055 0.000 0.276 25 C C 2.711 177.694 174.990 -0.012 0.000 1.233 25 C CA 0.631 59.725 59.018 0.127 0.000 1.753 25 C CB -2.060 25.871 27.740 0.318 0.000 2.029 25 C HN 0.899 nan 8.230 nan 0.000 0.478 26 W N 2.610 123.906 121.300 -0.007 0.000 2.342 26 W HA -0.016 4.660 4.660 0.026 0.000 0.297 26 W C 2.202 178.634 176.519 -0.145 0.000 1.213 26 W CA 1.471 58.749 57.345 -0.111 0.000 1.251 26 W CB -1.537 27.844 29.460 -0.131 0.000 1.136 26 W HN 0.493 nan 8.180 nan 0.000 0.526 27 A N 0.755 122.864 122.820 -1.185 0.000 1.897 27 A HA -0.046 4.307 4.320 0.055 0.000 0.215 27 A C 1.879 179.064 177.584 -0.664 0.000 1.181 27 A CA 1.325 52.671 52.037 -1.151 0.000 0.620 27 A CB -1.346 16.744 19.000 -1.516 0.000 0.821 27 A HN 0.193 nan 8.150 nan 0.000 0.443 28 F N 0.050 119.716 119.950 -0.473 0.000 2.186 28 F HA -0.114 4.445 4.527 0.053 0.000 0.299 28 F C 2.957 178.610 175.800 -0.245 0.000 1.090 28 F CA 1.496 59.302 58.000 -0.324 0.000 1.307 28 F CB -0.412 38.409 39.000 -0.298 0.000 1.019 28 F HN 0.266 nan 8.300 nan 0.000 0.489 29 S N -0.061 115.589 115.700 -0.084 0.000 2.348 29 S HA -0.181 4.322 4.470 0.055 0.000 0.221 29 S C 2.344 176.899 174.600 -0.075 0.000 1.033 29 S CA 1.239 59.383 58.200 -0.095 0.000 1.010 29 S CB -0.613 62.510 63.200 -0.129 0.000 0.891 29 S HN 0.287 nan 8.310 nan 0.000 0.442 30 A N 1.933 124.653 122.820 -0.167 0.000 1.877 30 A HA -0.000 4.353 4.320 0.055 0.000 0.216 30 A C 2.134 179.722 177.584 0.006 0.000 1.186 30 A CA 1.583 53.504 52.037 -0.194 0.000 0.620 30 A CB -0.766 17.957 19.000 -0.462 0.000 0.822 30 A HN 0.568 nan 8.150 nan 0.000 0.443 31 I N 0.069 120.564 120.570 -0.125 0.000 2.315 31 I HA -0.164 4.040 4.170 0.055 0.000 0.248 31 I C 2.675 178.773 176.117 -0.032 0.000 1.117 31 I CA 1.425 62.662 61.300 -0.105 0.000 1.404 31 I CB -1.994 35.850 38.000 -0.259 0.000 1.071 31 I HN 0.359 nan 8.210 nan 0.000 0.419 32 G N 1.200 109.983 108.800 -0.029 0.000 2.442 32 G HA2 -0.321 3.672 3.960 0.055 0.000 0.219 32 G HA3 -0.321 3.672 3.960 0.055 0.000 0.219 32 G C 1.515 176.454 174.900 0.066 0.000 1.141 32 G CA 0.848 45.960 45.100 0.020 0.000 0.763 32 G HN 0.461 nan 8.290 nan 0.000 0.554 33 N N 0.489 119.250 118.700 0.101 0.000 2.142 33 N HA -0.118 4.656 4.740 0.055 0.000 0.186 33 N C 2.266 177.858 175.510 0.136 0.000 1.023 33 N CA 1.602 54.736 53.050 0.141 0.000 0.852 33 N CB -0.133 38.497 38.487 0.239 0.000 0.998 33 N HN 0.195 nan 8.380 nan 0.000 0.424 34 V N 1.698 121.704 119.914 0.154 0.000 2.343 34 V HA -0.177 3.976 4.120 0.055 0.000 0.247 34 V C 2.200 178.381 176.094 0.145 0.000 1.051 34 V CA 1.666 64.043 62.300 0.129 0.000 1.036 34 V CB -0.632 31.249 31.823 0.096 0.000 0.654 34 V HN 0.336 nan 8.190 nan 0.000 0.451 35 E N -0.540 119.728 120.200 0.113 0.000 2.058 35 E HA -0.254 4.130 4.350 0.055 0.000 0.194 35 E C 2.278 179.012 176.600 0.224 0.000 0.997 35 E CA 1.928 58.419 56.400 0.153 0.000 0.801 35 E CB -0.333 29.423 29.700 0.092 0.000 0.746 35 E HN 0.637 nan 8.360 nan 0.000 0.450 36 C N 0.929 120.321 119.300 0.153 0.000 2.446 36 C HA -0.071 4.422 4.460 0.055 0.000 0.277 36 C C 2.592 177.666 174.990 0.140 0.000 1.275 36 C CA 0.232 59.326 59.018 0.125 0.000 1.727 36 C CB -0.633 27.121 27.740 0.025 0.000 2.010 36 C HN 0.432 nan 8.230 nan 0.000 0.486 37 Q N -0.430 119.445 119.800 0.126 0.000 2.124 37 Q HA -0.181 4.192 4.340 0.055 0.000 0.202 37 Q C 2.049 178.171 176.000 0.204 0.000 0.977 37 Q CA 1.309 57.177 55.803 0.108 0.000 0.850 37 Q CB -0.586 28.215 28.738 0.106 0.000 0.901 37 Q HN 0.889 nan 8.270 nan 0.000 0.429 38 W N 0.287 121.636 121.300 0.081 0.000 2.355 38 W HA -0.249 4.441 4.660 0.050 0.000 0.309 38 W C 1.910 178.552 176.519 0.206 0.000 1.206 38 W CA 1.101 58.517 57.345 0.118 0.000 1.284 38 W CB -0.473 29.029 29.460 0.070 0.000 1.145 38 W HN 0.154 nan 8.180 nan 0.000 0.502 39 F N 1.447 121.483 119.950 0.143 0.000 2.134 39 F HA -0.222 4.336 4.527 0.051 0.000 0.299 39 F C 2.220 177.983 175.800 -0.062 0.000 1.097 39 F CA 2.070 60.085 58.000 0.025 0.000 1.264 39 F CB -0.791 38.257 39.000 0.081 0.000 1.001 39 F HN -0.268 nan 8.300 nan 0.000 0.479 40 L N 0.079 121.264 121.223 -0.064 0.000 2.275 40 L HA -0.122 4.251 4.340 0.055 0.000 0.215 40 L C 2.468 179.184 176.870 -0.257 0.000 1.119 40 L CA 0.813 55.535 54.840 -0.198 0.000 0.790 40 L CB -0.932 41.032 42.059 -0.158 0.000 0.919 40 L HN 0.276 nan 8.230 nan 0.000 0.443 41 A N -0.361 122.322 122.820 -0.229 0.000 2.235 41 A HA 0.296 4.650 4.320 0.055 0.000 0.208 41 A C 1.607 178.891 177.584 -0.500 0.000 1.172 41 A CA 0.759 52.643 52.037 -0.254 0.000 0.786 41 A CB -0.361 18.571 19.000 -0.113 0.000 0.804 41 A HN 0.505 nan 8.150 nan 0.000 0.479 42 G N -1.090 107.348 108.800 -0.602 0.000 2.135 42 G HA2 -0.135 3.858 3.960 0.055 0.000 0.183 42 G HA3 -0.135 3.858 3.960 0.055 0.000 0.183 42 G C -0.171 174.215 174.900 -0.856 0.000 1.004 42 G CA 0.044 44.729 45.100 -0.691 0.000 0.677 42 G HN 0.683 nan 8.290 nan 0.000 0.512 43 H N 0.041 118.759 119.070 -0.587 0.000 2.670 43 H HA 0.477 5.066 4.556 0.055 0.000 0.361 43 H C -2.349 172.867 175.328 -0.186 0.000 1.169 43 H CA -1.562 54.195 56.048 -0.486 0.000 1.198 43 H CB 2.054 31.194 29.762 -1.037 0.000 1.700 43 H HN 0.139 nan 8.280 nan 0.000 0.542 44 P HA -0.032 nan 4.420 nan 0.000 0.268 44 P C 0.104 177.661 177.300 0.428 0.000 1.205 44 P CA -0.492 62.778 63.100 0.283 0.000 0.771 44 P CB 0.957 32.788 31.700 0.218 0.000 0.858 45 L N 3.835 125.357 121.223 0.498 0.000 2.615 45 L HA 0.091 4.464 4.340 0.055 0.000 0.271 45 L C -0.145 176.882 176.870 0.262 0.000 1.183 45 L CA 1.556 56.606 54.840 0.351 0.000 0.933 45 L CB -0.654 41.439 42.059 0.056 0.000 1.199 45 L HN 0.381 nan 8.230 nan 0.000 0.487 46 T N 4.070 118.794 114.554 0.283 0.000 2.861 46 T HA 0.367 4.750 4.350 0.055 0.000 0.287 46 T C -0.340 174.429 174.700 0.115 0.000 1.003 46 T CA -0.718 61.497 62.100 0.192 0.000 0.977 46 T CB 1.081 70.073 68.868 0.207 0.000 0.996 46 T HN 0.481 nan 8.240 nan 0.000 0.448 47 N N 2.153 120.900 118.700 0.078 0.000 2.470 47 N HA 0.433 5.206 4.740 0.055 0.000 0.268 47 N C -0.579 174.939 175.510 0.013 0.000 1.136 47 N CA -0.084 52.992 53.050 0.043 0.000 0.961 47 N CB 0.308 38.821 38.487 0.044 0.000 1.067 47 N HN 0.451 nan 8.380 nan 0.000 0.468 48 L N 0.094 121.302 121.223 -0.026 0.000 2.331 48 L HA 0.494 4.867 4.340 0.055 0.000 0.268 48 L C 0.600 177.412 176.870 -0.097 0.000 1.015 48 L CA -1.005 53.797 54.840 -0.063 0.000 0.807 48 L CB 1.364 43.362 42.059 -0.102 0.000 1.293 48 L HN 0.377 nan 8.230 nan 0.000 0.451 49 S N -0.263 115.378 115.700 -0.099 0.000 2.439 49 S HA 0.140 4.643 4.470 0.055 0.000 0.282 49 S C 0.534 174.948 174.600 -0.310 0.000 1.170 49 S CA -0.481 57.623 58.200 -0.159 0.000 1.054 49 S CB 0.655 63.808 63.200 -0.077 0.000 0.956 49 S HN 0.602 nan 8.310 nan 0.000 0.490 50 E N 3.074 123.018 120.200 -0.427 0.000 2.158 50 E HA -0.046 4.337 4.350 0.055 0.000 0.191 50 E C 1.838 178.150 176.600 -0.479 0.000 0.982 50 E CA 0.549 56.571 56.400 -0.629 0.000 0.823 50 E CB -0.076 28.905 29.700 -1.199 0.000 0.766 50 E HN 0.677 nan 8.360 nan 0.000 0.468 51 Q N 0.358 119.941 119.800 -0.362 0.000 2.181 51 Q HA -0.133 4.241 4.340 0.055 0.000 0.205 51 Q C 2.000 177.535 176.000 -0.774 0.000 0.980 51 Q CA 1.465 56.983 55.803 -0.474 0.000 0.862 51 Q CB -0.192 28.266 28.738 -0.468 0.000 0.905 51 Q HN 0.385 nan 8.270 nan 0.000 0.429 52 M N -0.909 118.177 119.600 -0.857 0.000 2.082 52 M HA -0.223 4.291 4.480 0.055 0.000 0.258 52 M C 1.556 177.604 176.300 -0.419 0.000 1.069 52 M CA 1.622 56.553 55.300 -0.614 0.000 1.102 52 M CB -0.105 32.364 32.600 -0.219 0.000 1.336 52 M HN 0.353 nan 8.290 nan 0.000 0.404 53 L N -0.570 120.398 121.223 -0.426 0.000 2.005 53 L HA -0.177 4.197 4.340 0.055 0.000 0.207 53 L C 2.423 179.127 176.870 -0.278 0.000 1.072 53 L CA 0.925 55.513 54.840 -0.420 0.000 0.744 53 L CB -0.798 41.008 42.059 -0.423 0.000 0.895 53 L HN 0.189 nan 8.230 nan 0.000 0.433 54 V N -0.818 118.912 119.914 -0.307 0.000 2.324 54 V HA -0.300 3.853 4.120 0.055 0.000 0.250 54 V C 2.524 178.568 176.094 -0.084 0.000 1.060 54 V CA 2.200 64.434 62.300 -0.109 0.000 1.042 54 V CB -0.472 31.265 31.823 -0.142 0.000 0.650 54 V HN 0.365 nan 8.190 nan 0.000 0.450 55 S N -1.597 114.003 115.700 -0.167 0.000 2.388 55 S HA -0.106 4.398 4.470 0.055 0.000 0.223 55 S C 1.818 176.373 174.600 -0.077 0.000 1.034 55 S CA 1.466 59.616 58.200 -0.084 0.000 0.963 55 S CB -0.137 63.054 63.200 -0.015 0.000 0.827 55 S HN 0.670 nan 8.310 nan 0.000 0.481 56 c N 0.959 119.455 118.600 -0.173 0.000 2.611 56 c HA 0.230 4.833 4.570 0.055 0.000 0.282 56 c C 0.941 174.681 174.090 -0.582 0.000 1.321 56 c CA -0.923 55.300 56.329 -0.176 0.000 1.747 56 c CB -0.756 41.803 42.510 0.083 0.000 2.124 56 c HN 0.448 nan 8.230 nan 0.000 0.531 57 D N 1.660 121.448 120.400 -1.019 0.000 2.398 57 D HA 0.067 4.740 4.640 0.055 0.000 0.250 57 D C 0.856 176.808 176.300 -0.581 0.000 1.287 57 D CA 0.391 53.558 54.000 -1.389 0.000 0.992 57 D CB 0.403 40.639 40.800 -0.940 0.000 1.071 57 D HN 0.074 nan 8.370 nan 0.000 0.514 58 K N 0.810 120.996 120.400 -0.356 0.000 2.525 58 K HA -0.009 4.345 4.320 0.055 0.000 0.192 58 K C 1.746 178.280 176.600 -0.110 0.000 1.029 58 K CA 0.602 56.811 56.287 -0.130 0.000 1.029 58 K CB 0.041 32.544 32.500 0.005 0.000 0.814 58 K HN 0.471 nan 8.250 nan 0.000 0.503 59 T N -2.382 112.095 114.554 -0.129 0.000 3.100 59 T HA 0.099 4.482 4.350 0.055 0.000 0.253 59 T C 0.396 174.958 174.700 -0.230 0.000 1.118 59 T CA -0.007 62.033 62.100 -0.100 0.000 1.058 59 T CB 0.198 69.067 68.868 0.001 0.000 0.953 59 T HN -0.156 nan 8.240 nan 0.000 0.515 60 D N 0.582 120.772 120.400 -0.351 0.000 2.654 60 D HA 0.479 5.152 4.640 0.055 0.000 0.255 60 D C -0.380 175.672 176.300 -0.413 0.000 1.101 60 D CA -0.696 52.964 54.000 -0.566 0.000 1.116 60 D CB 2.106 42.233 40.800 -1.120 0.000 1.348 60 D HN 0.043 nan 8.370 nan 0.000 0.609 61 S N -0.260 115.168 115.700 -0.453 0.000 2.661 61 S HA 0.420 4.923 4.470 0.055 0.000 0.245 61 S C 0.888 175.461 174.600 -0.046 0.000 1.117 61 S CA -0.082 57.993 58.200 -0.208 0.000 1.091 61 S CB 0.538 63.630 63.200 -0.181 0.000 0.887 61 S HN 0.744 nan 8.310 nan 0.000 0.491 62 G N 1.617 110.481 108.800 0.107 0.000 2.685 62 G HA2 -0.414 3.579 3.960 0.055 0.000 0.329 62 G HA3 -0.414 3.579 3.960 0.055 0.000 0.329 62 G C 1.100 176.205 174.900 0.342 0.000 1.271 62 G CA 0.746 46.016 45.100 0.283 0.000 1.003 62 G HN 0.569 nan 8.290 nan 0.000 0.549 63 c N 1.071 119.775 118.600 0.173 0.000 2.491 63 c HA 0.362 4.966 4.570 0.055 0.000 0.277 63 c C 2.930 177.094 174.090 0.123 0.000 1.455 63 c CA 1.240 57.660 56.329 0.152 0.000 1.758 63 c CB -1.024 41.531 42.510 0.074 0.000 1.745 63 c HN 0.567 nan 8.230 nan 0.000 0.558 64 S N -0.156 115.595 115.700 0.084 0.000 2.575 64 S HA 0.435 4.938 4.470 0.055 0.000 0.215 64 S C 0.880 175.481 174.600 0.001 0.000 0.966 64 S CA 0.788 59.003 58.200 0.025 0.000 0.911 64 S CB 0.062 63.251 63.200 -0.017 0.000 0.780 64 S HN 0.886 nan 8.310 nan 0.000 0.514 65 G N -0.515 108.314 108.800 0.049 0.000 2.423 65 G HA2 0.423 4.416 3.960 0.055 0.000 0.684 65 G HA3 0.423 4.416 3.960 0.055 0.000 0.684 65 G C -0.488 174.010 174.900 -0.671 0.000 1.309 65 G CA -0.505 44.539 45.100 -0.093 0.000 0.950 65 G HN 0.798 nan 8.290 nan 0.000 0.587 66 G N -1.624 106.636 108.800 -0.901 0.000 2.322 66 G HA2 0.641 4.635 3.960 0.055 0.000 0.295 66 G HA3 0.641 4.635 3.960 0.055 0.000 0.295 66 G C -1.574 172.936 174.900 -0.650 0.000 1.369 66 G CA -0.396 43.935 45.100 -1.283 0.000 0.821 66 G HN 1.292 nan 8.290 nan 0.000 0.536 67 L N 0.732 121.647 121.223 -0.513 0.000 2.341 67 L HA 0.388 4.761 4.340 0.055 0.000 0.278 67 L C 1.289 178.046 176.870 -0.188 0.000 1.005 67 L CA -1.005 53.691 54.840 -0.240 0.000 0.818 67 L CB 1.993 43.928 42.059 -0.207 0.000 1.259 67 L HN 0.589 nan 8.230 nan 0.000 0.418 68 M N 1.279 120.782 119.600 -0.162 0.000 2.149 68 M HA -0.160 4.353 4.480 0.055 0.000 0.261 68 M C 1.739 177.675 176.300 -0.607 0.000 1.064 68 M CA 1.725 56.790 55.300 -0.392 0.000 1.102 68 M CB -0.541 31.840 32.600 -0.365 0.000 1.369 68 M HN 0.565 nan 8.290 nan 0.000 0.408 69 N N 0.202 118.723 118.700 -0.299 0.000 2.166 69 N HA -0.117 4.656 4.740 0.055 0.000 0.186 69 N C 1.398 176.765 175.510 -0.240 0.000 1.019 69 N CA 1.061 53.960 53.050 -0.252 0.000 0.856 69 N CB -0.575 37.870 38.487 -0.071 0.000 0.993 69 N HN 0.380 nan 8.380 nan 0.000 0.426 70 N N 1.060 119.651 118.700 -0.182 0.000 2.142 70 N HA -0.018 4.755 4.740 0.055 0.000 0.186 70 N C 1.661 177.140 175.510 -0.052 0.000 1.023 70 N CA 1.133 54.116 53.050 -0.111 0.000 0.852 70 N CB -0.477 37.907 38.487 -0.172 0.000 0.998 70 N HN 0.217 nan 8.380 nan 0.000 0.424 71 A N 0.495 123.243 122.820 -0.120 0.000 1.883 71 A HA -0.118 4.236 4.320 0.055 0.000 0.217 71 A C 1.901 179.527 177.584 0.070 0.000 1.186 71 A CA 1.125 53.157 52.037 -0.007 0.000 0.624 71 A CB -0.907 18.071 19.000 -0.037 0.000 0.822 71 A HN 0.169 nan 8.150 nan 0.000 0.444 72 F N 0.430 120.365 119.950 -0.025 0.000 2.126 72 F HA -0.119 4.138 4.527 -0.450 0.000 0.299 72 F C 2.525 178.319 175.800 -0.011 0.000 1.096 72 F CA 1.362 59.323 58.000 -0.065 0.000 1.255 72 F CB -0.697 38.144 39.000 -0.265 0.000 0.997 72 F HN 0.215 nan 8.300 nan 0.000 0.479 73 E N -1.068 119.224 120.200 0.153 0.000 2.106 73 E HA -0.236 4.147 4.350 0.055 0.000 0.192 73 E C 2.115 178.797 176.600 0.136 0.000 0.984 73 E CA 1.000 57.486 56.400 0.144 0.000 0.806 73 E CB -0.863 28.906 29.700 0.115 0.000 0.750 73 E HN 0.608 nan 8.360 nan 0.000 0.458 74 W N 1.667 122.970 121.300 0.005 0.000 2.355 74 W HA -0.148 4.531 4.660 0.031 0.000 0.309 74 W C 1.993 178.512 176.519 0.000 0.000 1.206 74 W CA 1.479 58.823 57.345 -0.002 0.000 1.284 74 W CB -0.405 29.047 29.460 -0.013 0.000 1.145 74 W HN -0.063 nan 8.180 nan 0.000 0.502 75 I N 0.009 120.660 120.570 0.136 0.000 2.118 75 I HA -0.387 3.816 4.170 0.055 0.000 0.241 75 I C 2.168 178.148 176.117 -0.228 0.000 1.070 75 I CA 1.832 63.074 61.300 -0.097 0.000 1.327 75 I CB -1.158 36.909 38.000 0.111 0.000 1.034 75 I HN -0.122 nan 8.210 nan 0.000 0.405 76 V N -0.110 119.752 119.914 -0.088 0.000 2.270 76 V HA -0.207 3.946 4.120 0.055 0.000 0.245 76 V C 1.688 177.702 176.094 -0.133 0.000 1.043 76 V CA 1.400 63.652 62.300 -0.080 0.000 1.014 76 V CB -0.622 31.207 31.823 0.009 0.000 0.645 76 V HN 0.440 nan 8.190 nan 0.000 0.447 77 Q N 0.718 120.439 119.800 -0.132 0.000 2.319 77 Q HA 0.126 4.499 4.340 0.055 0.000 0.217 77 Q C 1.223 177.084 176.000 -0.232 0.000 0.924 77 Q CA 0.776 56.498 55.803 -0.135 0.000 0.964 77 Q CB -0.253 28.445 28.738 -0.065 0.000 1.025 77 Q HN 0.664 nan 8.270 nan 0.000 0.465 78 G N -1.056 107.648 108.800 -0.160 0.000 3.528 78 G HA2 0.384 4.377 3.960 0.055 0.000 0.266 78 G HA3 0.384 4.377 3.960 0.055 0.000 0.266 78 G C 0.195 175.008 174.900 -0.145 0.000 1.004 78 G CA 0.195 45.224 45.100 -0.118 0.000 0.853 78 G HN 0.338 nan 8.290 nan 0.000 0.501 79 A N 0.308 123.010 122.820 -0.196 0.000 2.354 79 A HA 0.692 5.045 4.320 0.055 0.000 0.269 79 A C -0.649 176.737 177.584 -0.330 0.000 1.109 79 A CA -0.212 51.682 52.037 -0.239 0.000 0.800 79 A CB 1.288 20.166 19.000 -0.203 0.000 1.045 79 A HN 0.440 nan 8.150 nan 0.000 0.489 80 V N 3.443 123.157 119.914 -0.334 0.000 2.447 80 V HA 0.233 4.386 4.120 0.055 0.000 0.292 80 V C -0.829 175.120 176.094 -0.241 0.000 1.021 80 V CA -0.455 61.652 62.300 -0.321 0.000 0.850 80 V CB 0.518 32.196 31.823 -0.242 0.000 1.005 80 V HN 0.844 nan 8.190 nan 0.000 0.426 81 Y N 1.959 122.235 120.300 -0.040 0.000 2.426 81 Y HA 0.324 4.912 4.550 0.063 0.000 0.344 81 Y C 1.587 177.460 175.900 -0.045 0.000 1.256 81 Y CA -0.343 57.749 58.100 -0.013 0.000 1.451 81 Y CB 0.666 39.161 38.460 0.059 0.000 1.342 81 Y HN 0.699 nan 8.280 nan 0.000 0.600 82 T N -2.183 112.473 114.554 0.170 0.000 2.899 82 T HA 0.051 4.434 4.350 0.055 0.000 0.295 82 T C 0.849 175.609 174.700 0.099 0.000 1.033 82 T CA -0.661 61.489 62.100 0.084 0.000 1.084 82 T CB 1.403 70.318 68.868 0.079 0.000 0.979 82 T HN 0.858 nan 8.240 nan 0.000 0.532 83 E N 0.547 120.782 120.200 0.059 0.000 2.150 83 E HA -0.179 4.204 4.350 0.055 0.000 0.193 83 E C 1.085 177.741 176.600 0.093 0.000 0.985 83 E CA 1.092 57.528 56.400 0.060 0.000 0.814 83 E CB -0.033 29.685 29.700 0.031 0.000 0.752 83 E HN 0.693 nan 8.360 nan 0.000 0.466 84 D N -0.045 120.406 120.400 0.085 0.000 2.144 84 D HA -0.134 4.539 4.640 0.055 0.000 0.199 84 D C 2.063 178.418 176.300 0.091 0.000 0.984 84 D CA 1.539 55.589 54.000 0.082 0.000 0.834 84 D CB -0.195 40.646 40.800 0.069 0.000 0.955 84 D HN 0.224 nan 8.370 nan 0.000 0.465 85 S N -1.658 114.106 115.700 0.106 0.000 2.528 85 S HA -0.052 4.451 4.470 0.055 0.000 0.219 85 S C 0.772 175.481 174.600 0.181 0.000 0.985 85 S CA -0.182 58.088 58.200 0.116 0.000 0.914 85 S CB -0.063 63.196 63.200 0.098 0.000 0.776 85 S HN 0.384 nan 8.310 nan 0.000 0.526 86 Y N 1.951 122.254 120.300 0.005 0.000 2.516 86 Y HA 0.385 4.970 4.550 0.060 0.000 0.329 86 Y C -3.068 172.818 175.900 -0.024 0.000 1.095 86 Y CA -2.702 55.343 58.100 -0.092 0.000 1.213 86 Y CB 1.063 39.313 38.460 -0.350 0.000 1.109 86 Y HN 0.174 nan 8.280 nan 0.000 0.630 87 P HA -0.080 nan 4.420 nan 0.000 0.268 87 P C -0.434 176.973 177.300 0.178 0.000 1.208 87 P CA 0.458 63.665 63.100 0.178 0.000 0.777 87 P CB 0.782 32.566 31.700 0.140 0.000 0.875 88 Y N 2.090 122.407 120.300 0.027 0.000 2.296 88 Y HA 0.093 4.675 4.550 0.054 0.000 0.396 88 Y C 1.764 177.689 175.900 0.041 0.000 1.347 88 Y CA 0.844 58.949 58.100 0.007 0.000 1.875 88 Y CB 0.274 38.763 38.460 0.048 0.000 1.685 88 Y HN 0.574 nan 8.280 nan 0.000 0.642 89 E N -1.419 118.769 120.200 -0.021 0.000 4.211 89 E HA -0.104 4.279 4.350 0.055 0.000 0.427 89 E C 0.485 177.073 176.600 -0.020 0.000 0.520 89 E CA 1.449 57.838 56.400 -0.019 0.000 1.485 89 E CB -1.699 27.986 29.700 -0.025 0.000 1.966 89 E HN 1.321 nan 8.360 nan 0.000 0.326 90 G N 0.077 108.863 108.800 -0.022 0.000 2.184 90 G HA2 -0.175 3.818 3.960 0.055 0.000 0.206 90 G HA3 -0.175 3.818 3.960 0.055 0.000 0.206 90 G C 0.240 175.129 174.900 -0.019 0.000 0.995 90 G CA 0.098 45.190 45.100 -0.013 0.000 0.651 90 G HN 0.969 nan 8.290 nan 0.000 0.511 91 I N -1.464 119.083 120.570 -0.037 0.000 2.465 91 I HA 0.839 5.043 4.170 0.055 0.000 0.291 91 I C -0.162 175.920 176.117 -0.059 0.000 1.014 91 I CA -1.049 60.230 61.300 -0.036 0.000 1.093 91 I CB 2.352 40.335 38.000 -0.030 0.000 1.267 91 I HN 0.038 nan 8.210 nan 0.000 0.431 92 S N 7.603 123.276 115.700 -0.044 0.000 2.422 92 S HA 0.537 5.040 4.470 0.055 0.000 0.298 92 S C -2.030 172.551 174.600 -0.032 0.000 1.118 92 S CA -1.296 56.870 58.200 -0.057 0.000 1.083 92 S CB 0.465 63.643 63.200 -0.036 0.000 0.971 92 S HN 0.636 nan 8.310 nan 0.000 0.478 93 P HA 0.308 nan 4.420 nan 0.000 0.272 93 P C -2.714 174.606 177.300 0.034 0.000 1.230 93 P CA -1.416 61.688 63.100 0.006 0.000 0.788 93 P CB -0.674 31.036 31.700 0.017 0.000 0.949 94 P HA -0.031 nan 4.420 nan 0.000 0.269 94 P C 0.001 177.366 177.300 0.110 0.000 1.211 94 P CA -0.069 63.065 63.100 0.057 0.000 0.781 94 P CB 0.174 31.900 31.700 0.044 0.000 0.877 95 c N 2.617 121.291 118.600 0.123 0.000 2.585 95 c HA 0.428 5.031 4.570 0.055 0.000 0.406 95 c C 0.254 174.458 174.090 0.190 0.000 1.312 95 c CA 0.197 56.650 56.329 0.206 0.000 1.924 95 c CB -1.330 41.291 42.510 0.185 0.000 2.578 95 c HN 0.695 nan 8.230 nan 0.000 0.580 96 T N 2.140 116.836 114.554 0.238 0.000 2.786 96 T HA 0.386 4.769 4.350 0.055 0.000 0.283 96 T C 0.649 175.461 174.700 0.187 0.000 0.992 96 T CA -0.116 62.054 62.100 0.117 0.000 0.954 96 T CB 1.216 70.071 68.868 -0.023 0.000 0.934 96 T HN 0.803 nan 8.240 nan 0.000 0.440 97 T N -0.401 114.223 114.554 0.116 0.000 3.169 97 T HA 0.313 4.696 4.350 0.055 0.000 0.250 97 T C 0.767 175.477 174.700 0.018 0.000 1.111 97 T CA 0.033 62.226 62.100 0.154 0.000 1.010 97 T CB -0.485 68.466 68.868 0.138 0.000 0.984 97 T HN 0.899 nan 8.240 nan 0.000 0.537 98 S N -1.187 114.395 115.700 -0.197 0.000 2.638 98 S HA 0.651 5.154 4.470 0.055 0.000 0.274 98 S C 0.609 174.781 174.600 -0.713 0.000 1.157 98 S CA -0.243 57.757 58.200 -0.334 0.000 0.826 98 S CB 1.267 64.356 63.200 -0.185 0.000 1.139 98 S HN 1.116 nan 8.310 nan 0.000 0.474 99 G N 0.776 109.233 108.800 -0.572 0.000 2.132 99 G HA2 -0.083 3.911 3.960 0.055 0.000 0.228 99 G HA3 -0.083 3.911 3.960 0.055 0.000 0.228 99 G C -0.180 174.293 174.900 -0.712 0.000 1.000 99 G CA 0.335 45.087 45.100 -0.579 0.000 0.693 99 G HN 1.008 nan 8.290 nan 0.000 0.515 100 H N -0.599 118.253 119.070 -0.363 0.000 2.797 100 H HA 0.779 5.369 4.556 0.058 0.000 0.362 100 H C -0.309 174.866 175.328 -0.254 0.000 1.183 100 H CA 0.040 55.820 56.048 -0.447 0.000 1.197 100 H CB 1.645 30.773 29.762 -1.057 0.000 1.835 100 H HN 0.133 nan 8.280 nan 0.000 0.567 101 T N 1.168 115.738 114.554 0.026 0.000 2.861 101 T HA 0.256 4.640 4.350 0.055 0.000 0.287 101 T C -0.046 174.783 174.700 0.214 0.000 1.003 101 T CA -0.690 61.465 62.100 0.092 0.000 0.977 101 T CB 1.790 70.698 68.868 0.067 0.000 0.996 101 T HN 0.195 nan 8.240 nan 0.000 0.448 102 V N 3.333 123.366 119.914 0.198 0.000 2.470 102 V HA 0.489 4.642 4.120 0.055 0.000 0.276 102 V C 1.087 177.182 176.094 0.002 0.000 1.040 102 V CA -0.016 62.369 62.300 0.141 0.000 1.008 102 V CB 0.559 32.423 31.823 0.069 0.000 0.990 102 V HN 1.045 nan 8.190 nan 0.000 0.477 106 T N -0.997 113.121 114.554 -0.727 0.000 2.909 106 T HA 0.773 5.156 4.350 0.055 0.000 0.299 106 T C -0.422 174.266 174.700 -0.019 0.000 1.073 106 T CA -0.027 61.943 62.100 -0.218 0.000 0.999 106 T CB 1.074 69.899 68.868 -0.072 0.000 1.098 106 T HN 1.946 nan 8.240 nan 0.000 0.477 107 I N -0.602 119.962 120.570 -0.010 0.000 2.785 107 I HA 0.723 4.926 4.170 0.055 0.000 0.302 107 I C 0.727 176.860 176.117 0.027 0.000 1.069 107 I CA -1.091 60.230 61.300 0.036 0.000 1.045 107 I CB 2.560 40.572 38.000 0.020 0.000 1.236 107 I HN 0.799 nan 8.210 nan 0.000 0.429 108 T N 0.026 114.601 114.554 0.036 0.000 2.990 108 T HA 0.654 5.037 4.350 0.055 0.000 0.250 108 T C 0.689 175.405 174.700 0.028 0.000 1.041 108 T CA 0.277 62.393 62.100 0.028 0.000 1.010 108 T CB 0.240 69.127 68.868 0.031 0.000 1.003 108 T HN 1.217 nan 8.240 nan 0.000 0.499 109 G N 0.644 109.463 108.800 0.031 0.000 2.364 109 G HA2 0.488 4.481 3.960 0.055 0.000 0.286 109 G HA3 0.488 4.481 3.960 0.055 0.000 0.286 109 G C -1.876 173.055 174.900 0.051 0.000 1.241 109 G CA -0.427 44.708 45.100 0.057 0.000 0.887 109 G HN 0.851 nan 8.290 nan 0.000 0.484 110 H N -1.775 117.242 119.070 -0.089 0.000 3.042 110 H HA 0.690 5.531 4.556 0.475 0.000 0.346 110 H C -1.446 173.823 175.328 -0.098 0.000 1.294 110 H CA -0.366 55.571 56.048 -0.186 0.000 1.141 110 H CB 1.356 30.958 29.762 -0.266 0.000 1.872 110 H HN 1.353 nan 8.280 nan 0.000 0.541 111 V N -0.427 119.354 119.914 -0.223 0.000 2.769 111 V HA 0.596 4.750 4.120 0.055 0.000 0.312 111 V C -0.249 175.735 176.094 -0.184 0.000 1.061 111 V CA -0.941 61.210 62.300 -0.248 0.000 0.931 111 V CB 1.993 33.725 31.823 -0.152 0.000 1.010 111 V HN 0.823 nan 8.190 nan 0.000 0.433 112 E N 3.752 123.854 120.200 -0.162 0.000 2.133 112 E HA 0.562 4.945 4.350 0.055 0.000 0.274 112 E C -0.875 175.624 176.600 -0.169 0.000 0.930 112 E CA -0.545 55.797 56.400 -0.096 0.000 0.770 112 E CB 1.952 31.641 29.700 -0.018 0.000 1.104 112 E HN 0.645 nan 8.360 nan 0.000 0.403 113 L N 4.032 125.117 121.223 -0.230 0.000 2.439 113 L HA 0.360 4.733 4.340 0.055 0.000 0.261 113 L C -1.940 174.857 176.870 -0.121 0.000 1.153 113 L CA -2.068 52.624 54.840 -0.248 0.000 0.808 113 L CB -0.091 41.758 42.059 -0.351 0.000 1.126 113 L HN 0.266 nan 8.230 nan 0.000 0.460 114 P HA 0.031 nan 4.420 nan 0.000 0.269 114 P C -1.016 176.271 177.300 -0.021 0.000 1.215 114 P CA -0.168 62.914 63.100 -0.030 0.000 0.780 114 P CB 0.322 32.021 31.700 -0.001 0.000 0.898 115 Q N 1.619 121.414 119.800 -0.008 0.000 3.184 115 Q HA 0.155 4.529 4.340 0.055 0.000 0.288 115 Q C -0.428 175.586 176.000 0.023 0.000 1.412 115 Q CA 0.329 56.133 55.803 0.001 0.000 0.991 115 Q CB -0.165 28.573 28.738 -0.000 0.000 1.688 115 Q HN 0.342 nan 8.270 nan 0.000 0.554 116 D N 0.341 120.764 120.400 0.038 0.000 2.891 116 D HA 0.044 4.718 4.640 0.055 0.000 0.224 116 D C 0.062 176.426 176.300 0.107 0.000 1.321 116 D CA -0.171 53.867 54.000 0.064 0.000 0.929 116 D CB 1.271 42.102 40.800 0.051 0.000 1.551 116 D HN 0.195 nan 8.370 nan 0.000 0.574 117 E N 1.761 122.056 120.200 0.158 0.000 2.118 117 E HA -0.178 4.205 4.350 0.055 0.000 0.195 117 E C 1.818 178.559 176.600 0.234 0.000 0.992 117 E CA 1.372 57.954 56.400 0.304 0.000 0.804 117 E CB 0.207 30.130 29.700 0.372 0.000 0.741 117 E HN 0.543 nan 8.360 nan 0.000 0.458 118 A N 1.169 124.048 122.820 0.097 0.000 1.898 118 A HA -0.238 4.116 4.320 0.055 0.000 0.216 118 A C 2.036 179.660 177.584 0.068 0.000 1.181 118 A CA 1.327 53.379 52.037 0.024 0.000 0.620 118 A CB -0.345 18.658 19.000 0.006 0.000 0.819 118 A HN 0.177 nan 8.150 nan 0.000 0.442 119 Q N -0.623 119.235 119.800 0.096 0.000 2.123 119 Q HA -0.014 4.359 4.340 0.055 0.000 0.199 119 Q C 1.984 178.089 176.000 0.175 0.000 0.966 119 Q CA 1.258 57.132 55.803 0.118 0.000 0.845 119 Q CB -0.249 28.541 28.738 0.087 0.000 0.907 119 Q HN 0.731 nan 8.270 nan 0.000 0.439 120 I N 0.676 121.354 120.570 0.179 0.000 2.252 120 I HA -0.250 3.953 4.170 0.055 0.000 0.245 120 I C 2.414 178.743 176.117 0.354 0.000 1.102 120 I CA 0.879 62.303 61.300 0.208 0.000 1.385 120 I CB -0.366 37.703 38.000 0.116 0.000 1.064 120 I HN 0.150 nan 8.210 nan 0.000 0.414 121 A N 0.827 123.865 122.820 0.363 0.000 1.902 121 A HA -0.169 4.184 4.320 0.055 0.000 0.217 121 A C 2.553 180.273 177.584 0.226 0.000 1.181 121 A CA 1.857 54.020 52.037 0.210 0.000 0.623 121 A CB -0.813 17.948 19.000 -0.398 0.000 0.818 121 A HN 0.427 nan 8.150 nan 0.000 0.443 122 A N -1.747 121.186 122.820 0.189 0.000 1.902 122 A HA -0.180 4.173 4.320 0.055 0.000 0.217 122 A C 2.015 179.768 177.584 0.281 0.000 1.181 122 A CA 1.516 53.675 52.037 0.202 0.000 0.623 122 A CB -0.866 18.224 19.000 0.151 0.000 0.818 122 A HN 0.820 nan 8.150 nan 0.000 0.443 123 W N 0.191 121.578 121.300 0.146 0.000 2.379 123 W HA -0.088 4.632 4.660 0.099 0.000 0.307 123 W C 1.957 178.597 176.519 0.202 0.000 1.200 123 W CA 1.612 59.041 57.345 0.140 0.000 1.297 123 W CB -0.168 29.352 29.460 0.101 0.000 1.140 123 W HN 0.317 nan 8.180 nan 0.000 0.507 124 L N 0.859 122.467 121.223 0.642 0.000 2.083 124 L HA -0.133 4.240 4.340 0.055 0.000 0.209 124 L C 2.397 179.648 176.870 0.636 0.000 1.083 124 L CA 2.105 57.323 54.840 0.630 0.000 0.752 124 L CB -0.820 41.638 42.059 0.666 0.000 0.899 124 L HN 0.033 nan 8.230 nan 0.000 0.433 125 A N -0.968 122.168 122.820 0.526 0.000 1.978 125 A HA -0.136 4.217 4.320 0.055 0.000 0.220 125 A C 2.088 179.879 177.584 0.345 0.000 1.170 125 A CA 2.113 54.395 52.037 0.408 0.000 0.636 125 A CB -0.620 18.576 19.000 0.326 0.000 0.810 125 A HN 0.369 nan 8.150 nan 0.000 0.448 126 V N -0.527 119.516 119.914 0.216 0.000 2.788 126 V HA -0.068 4.085 4.120 0.055 0.000 0.241 126 V C 1.624 177.712 176.094 -0.010 0.000 1.083 126 V CA 1.694 64.049 62.300 0.093 0.000 1.103 126 V CB -0.668 31.125 31.823 -0.051 0.000 0.800 126 V HN 0.615 nan 8.190 nan 0.000 0.476 127 N N -0.014 118.498 118.700 -0.312 0.000 2.373 127 N HA 0.417 5.190 4.740 0.055 0.000 0.181 127 N C 0.678 175.911 175.510 -0.462 0.000 1.082 127 N CA 0.725 53.409 53.050 -0.609 0.000 0.885 127 N CB 0.817 38.345 38.487 -1.598 0.000 0.977 127 N HN 0.538 nan 8.380 nan 0.000 0.462 128 G N 0.505 109.123 108.800 -0.304 0.000 2.566 128 G HA2 -0.153 3.840 3.960 0.055 0.000 0.599 128 G HA3 -0.153 3.840 3.960 0.055 0.000 0.599 128 G C -2.896 171.892 174.900 -0.187 0.000 1.292 128 G CA -1.317 43.318 45.100 -0.775 0.000 0.922 128 G HN -0.133 nan 8.290 nan 0.000 0.514 129 P HA 0.334 nan 4.420 nan 0.000 0.264 129 P C -0.058 177.338 177.300 0.159 0.000 1.179 129 P CA -0.062 63.077 63.100 0.065 0.000 0.763 129 P CB 0.805 32.525 31.700 0.033 0.000 0.806 130 V N 2.741 122.753 119.914 0.163 0.000 2.680 130 V HA 0.602 4.755 4.120 0.055 0.000 0.309 130 V C 0.183 176.304 176.094 0.044 0.000 1.052 130 V CA -0.955 61.402 62.300 0.096 0.000 0.908 130 V CB 1.857 33.708 31.823 0.047 0.000 1.001 130 V HN 0.590 nan 8.190 nan 0.000 0.431 131 A N 4.277 127.134 122.820 0.062 0.000 2.366 131 A HA 0.750 5.103 4.320 0.055 0.000 0.272 131 A C -0.262 177.304 177.584 -0.030 0.000 1.135 131 A CA -0.214 51.849 52.037 0.043 0.000 0.804 131 A CB 0.563 19.649 19.000 0.144 0.000 1.064 131 A HN 1.470 nan 8.150 nan 0.000 0.499 132 V N -0.821 119.041 119.914 -0.086 0.000 3.007 132 V HA 0.941 5.094 4.120 0.055 0.000 0.311 132 V C -0.026 175.979 176.094 -0.147 0.000 1.120 132 V CA -0.504 61.722 62.300 -0.122 0.000 0.980 132 V CB 1.310 33.030 31.823 -0.172 0.000 1.033 132 V HN 1.625 nan 8.190 nan 0.000 0.429 133 A N 2.373 125.113 122.820 -0.134 0.000 2.312 133 A HA 1.009 5.362 4.320 0.055 0.000 0.326 133 A C -0.176 177.318 177.584 -0.150 0.000 1.172 133 A CA -0.080 51.870 52.037 -0.146 0.000 0.821 133 A CB 1.459 20.398 19.000 -0.102 0.000 1.166 133 A HN 2.383 nan 8.150 nan 0.000 0.493 134 V N -1.131 118.667 119.914 -0.194 0.000 3.181 134 V HA 0.658 4.811 4.120 0.055 0.000 0.308 134 V C -1.123 174.836 176.094 -0.225 0.000 1.214 134 V CA -0.956 61.226 62.300 -0.197 0.000 1.053 134 V CB 1.960 33.624 31.823 -0.266 0.000 1.069 134 V HN 0.765 nan 8.190 nan 0.000 0.441 135 D N 1.432 121.717 120.400 -0.191 0.000 2.347 135 D HA 0.704 5.377 4.640 0.055 0.000 0.235 135 D C 0.131 176.206 176.300 -0.374 0.000 1.149 135 D CA 0.459 54.354 54.000 -0.175 0.000 0.850 135 D CB 1.321 42.086 40.800 -0.059 0.000 1.061 135 D HN 1.117 nan 8.370 nan 0.000 0.487 140 S N 0.965 116.851 115.700 0.310 0.000 2.562 140 S HA 0.034 4.537 4.470 0.055 0.000 0.221 140 S C 0.704 175.653 174.600 0.582 0.000 0.975 140 S CA 0.195 58.631 58.200 0.394 0.000 0.918 140 S CB -0.311 63.109 63.200 0.368 0.000 0.772 140 S HN 0.569 nan 8.310 nan 0.000 0.531 141 W N 1.002 122.476 121.300 0.289 0.000 2.678 141 W HA 0.288 4.982 4.660 0.057 0.000 0.256 141 W C 1.865 178.806 176.519 0.703 0.000 1.280 141 W CA -0.420 57.224 57.345 0.500 0.000 1.345 141 W CB -0.780 28.945 29.460 0.442 0.000 1.118 141 W HN 0.298 nan 8.180 nan 0.000 0.629 142 M N 0.242 120.226 119.600 0.639 0.000 2.296 142 M HA -0.089 4.424 4.480 0.055 0.000 0.265 142 M C 1.848 178.403 176.300 0.424 0.000 1.064 142 M CA 1.762 57.342 55.300 0.467 0.000 1.109 142 M CB -0.861 31.854 32.600 0.192 0.000 1.396 142 M HN -0.015 nan 8.290 nan 0.000 0.430 143 T N -3.132 111.634 114.554 0.352 0.000 3.122 143 T HA 0.077 4.460 4.350 0.055 0.000 0.250 143 T C 0.290 175.092 174.700 0.170 0.000 1.067 143 T CA -0.457 61.773 62.100 0.216 0.000 0.966 143 T CB -0.850 68.108 68.868 0.149 0.000 1.002 143 T HN 0.310 nan 8.240 nan 0.000 0.542 144 Y N 3.209 123.576 120.300 0.110 0.000 2.465 144 Y HA 0.303 4.889 4.550 0.059 0.000 0.331 144 Y C 1.424 177.118 175.900 -0.343 0.000 1.102 144 Y CA 0.389 58.405 58.100 -0.139 0.000 1.358 144 Y CB 0.961 39.282 38.460 -0.231 0.000 1.213 144 Y HN 0.271 nan 8.280 nan 0.000 0.525 145 T N 1.365 115.395 114.554 -0.875 0.000 2.959 145 T HA 0.609 4.993 4.350 0.055 0.000 0.254 145 T C 0.558 174.711 174.700 -0.912 0.000 1.003 145 T CA 0.206 61.872 62.100 -0.723 0.000 0.950 145 T CB 0.263 68.906 68.868 -0.376 0.000 1.090 145 T HN 1.043 nan 8.240 nan 0.000 0.503 146 G N -0.793 107.164 108.800 -1.405 0.000 2.356 146 G HA2 0.520 4.513 3.960 0.055 0.000 0.300 146 G HA3 0.520 4.513 3.960 0.055 0.000 0.300 146 G C -0.068 174.519 174.900 -0.523 0.000 1.331 146 G CA -0.084 44.480 45.100 -0.892 0.000 0.905 146 G HN 1.457 nan 8.290 nan 0.000 0.587 147 G N -2.339 106.324 108.800 -0.229 0.000 2.828 147 G HA2 0.249 4.242 3.960 0.055 0.000 0.463 147 G HA3 0.249 4.242 3.960 0.055 0.000 0.463 147 G C -0.129 174.755 174.900 -0.028 0.000 1.394 147 G CA 0.088 45.114 45.100 -0.124 0.000 0.862 147 G HN 1.824 nan 8.290 nan 0.000 0.540 148 V N 2.107 121.980 119.914 -0.068 0.000 2.427 148 V HA 0.451 4.604 4.120 0.055 0.000 0.268 148 V C 1.289 177.405 176.094 0.037 0.000 1.046 148 V CA 0.457 62.725 62.300 -0.053 0.000 0.970 148 V CB 1.023 32.802 31.823 -0.074 0.000 1.001 148 V HN 0.837 nan 8.190 nan 0.000 0.476 152 S N 0.252 116.009 115.700 0.095 0.000 2.736 152 S HA 0.688 5.191 4.470 0.055 0.000 0.285 152 S C -1.065 173.611 174.600 0.127 0.000 1.163 152 S CA -0.486 57.774 58.200 0.101 0.000 1.025 152 S CB 1.283 64.533 63.200 0.083 0.000 1.030 152 S HN 0.743 nan 8.310 nan 0.000 0.486 153 c N 5.326 124.014 118.600 0.146 0.000 2.547 153 c HA 0.705 5.308 4.570 0.055 0.000 0.313 153 c C -0.265 173.922 174.090 0.163 0.000 1.191 153 c CA -0.358 56.085 56.329 0.191 0.000 1.474 153 c CB 0.702 43.363 42.510 0.251 0.000 2.081 153 c HN 0.758 nan 8.230 nan 0.000 0.476 154 V N 6.262 126.274 119.914 0.163 0.000 2.458 154 V HA 0.212 4.365 4.120 0.055 0.000 0.287 154 V C 0.475 176.629 176.094 0.101 0.000 1.009 154 V CA 0.872 63.242 62.300 0.116 0.000 1.091 154 V CB 0.855 32.741 31.823 0.106 0.000 0.960 154 V HN 0.957 nan 8.190 nan 0.000 0.476 155 S N 4.585 120.332 115.700 0.078 0.000 2.667 155 S HA 0.315 4.818 4.470 0.055 0.000 0.304 155 S C -0.345 174.278 174.600 0.038 0.000 1.135 155 S CA -0.613 57.623 58.200 0.060 0.000 1.125 155 S CB 1.229 64.472 63.200 0.071 0.000 0.996 155 S HN 0.789 nan 8.310 nan 0.000 0.474 156 Q N 3.297 123.092 119.800 -0.008 0.000 2.300 156 Q HA 0.224 4.598 4.340 0.055 0.000 0.280 156 Q C -0.730 175.249 176.000 -0.036 0.000 1.033 156 Q CA 0.178 55.969 55.803 -0.020 0.000 0.903 156 Q CB 0.204 28.931 28.738 -0.019 0.000 1.195 156 Q HN 0.632 nan 8.270 nan 0.000 0.386 157 L N 4.304 125.502 121.223 -0.041 0.000 2.410 157 L HA 0.162 4.535 4.340 0.055 0.000 0.273 157 L C 0.244 177.083 176.870 -0.052 0.000 1.152 157 L CA 0.314 55.119 54.840 -0.058 0.000 0.855 157 L CB 0.398 42.424 42.059 -0.056 0.000 1.129 157 L HN 0.908 nan 8.230 nan 0.000 0.463 158 D N -0.589 119.778 120.400 -0.056 0.000 2.530 158 D HA 0.077 4.750 4.640 0.055 0.000 0.290 158 D C -0.161 176.161 176.300 0.036 0.000 1.398 158 D CA -0.228 53.757 54.000 -0.025 0.000 0.848 158 D CB 0.086 40.864 40.800 -0.037 0.000 1.279 158 D HN 0.430 nan 8.370 nan 0.000 0.483 159 H N -0.228 118.750 119.070 -0.154 0.000 2.930 159 H HA 0.689 5.283 4.556 0.063 0.000 0.371 159 H C -0.907 174.318 175.328 -0.173 0.000 1.169 159 H CA -0.391 55.554 56.048 -0.172 0.000 1.157 159 H CB 2.193 31.760 29.762 -0.325 0.000 1.789 159 H HN 0.069 nan 8.280 nan 0.000 0.547 160 G N 2.579 111.110 108.800 -0.448 0.000 2.470 160 G HA2 0.584 4.577 3.960 0.055 0.000 0.320 160 G HA3 0.584 4.577 3.960 0.055 0.000 0.320 160 G C -0.844 173.674 174.900 -0.636 0.000 1.245 160 G CA -0.048 44.815 45.100 -0.396 0.000 0.935 160 G HN 0.720 nan 8.290 nan 0.000 0.476 161 V N 0.154 119.800 119.914 -0.446 0.000 3.084 161 V HA 0.868 5.021 4.120 0.055 0.000 0.311 161 V C -1.271 174.727 176.094 -0.161 0.000 1.311 161 V CA -1.323 60.770 62.300 -0.346 0.000 1.062 161 V CB 1.639 33.282 31.823 -0.301 0.000 1.113 161 V HN 0.755 nan 8.190 nan 0.000 0.468 162 L N 0.689 121.856 121.223 -0.093 0.000 2.381 162 L HA 0.646 5.019 4.340 0.055 0.000 0.274 162 L C -0.968 175.931 176.870 0.048 0.000 0.988 162 L CA -0.404 54.428 54.840 -0.013 0.000 0.824 162 L CB 1.514 43.580 42.059 0.012 0.000 1.263 162 L HN 0.728 nan 8.230 nan 0.000 0.410 163 L N 5.975 127.232 121.223 0.057 0.000 2.278 163 L HA 0.285 4.658 4.340 0.055 0.000 0.287 163 L C 0.913 177.938 176.870 0.257 0.000 1.072 163 L CA -0.397 54.516 54.840 0.121 0.000 0.819 163 L CB 1.375 43.424 42.059 -0.017 0.000 1.176 163 L HN 0.707 nan 8.230 nan 0.000 0.435 164 V N -0.183 119.941 119.914 0.351 0.000 3.578 164 V HA 0.645 4.798 4.120 0.055 0.000 0.290 164 V C 0.588 176.987 176.094 0.508 0.000 1.376 164 V CA 0.497 63.055 62.300 0.429 0.000 1.083 164 V CB 0.109 32.177 31.823 0.408 0.000 0.911 164 V HN 0.819 nan 8.190 nan 0.000 0.433 165 G N -0.067 109.031 108.800 0.496 0.000 2.320 165 G HA2 0.537 4.530 3.960 0.055 0.000 0.296 165 G HA3 0.537 4.530 3.960 0.055 0.000 0.296 165 G C -1.728 173.482 174.900 0.516 0.000 1.306 165 G CA -0.119 45.218 45.100 0.395 0.000 0.836 165 G HN 1.171 nan 8.290 nan 0.000 0.517 166 Y N -3.238 117.160 120.300 0.162 0.000 2.604 166 Y HA 0.686 5.268 4.550 0.053 0.000 0.331 166 Y C 1.149 176.892 175.900 -0.262 0.000 1.158 166 Y CA -0.161 57.907 58.100 -0.054 0.000 1.056 166 Y CB 0.955 39.265 38.460 -0.251 0.000 1.330 166 Y HN 1.963 nan 8.280 nan 0.000 0.457 167 A N 1.178 124.026 122.820 0.048 0.000 1.813 167 A HA -0.271 4.082 4.320 0.055 0.000 0.282 167 A C 0.567 178.174 177.584 0.039 0.000 2.939 167 A CA 2.745 54.804 52.037 0.037 0.000 0.824 167 A CB -1.576 17.449 19.000 0.042 0.000 0.815 167 A HN 0.987 nan 8.150 nan 0.000 0.565 168 V N 2.103 122.063 119.914 0.077 0.000 2.350 168 V HA 0.355 4.508 4.120 0.055 0.000 0.285 168 V C -2.302 173.851 176.094 0.099 0.000 1.014 168 V CA -1.633 60.713 62.300 0.077 0.000 0.831 168 V CB 1.498 33.378 31.823 0.094 0.000 1.000 168 V HN 0.385 nan 8.190 nan 0.000 0.433 169 P HA 0.103 nan 4.420 nan 0.000 0.265 169 P C -1.376 175.888 177.300 -0.060 0.000 1.187 169 P CA 0.413 63.434 63.100 -0.130 0.000 0.766 169 P CB 0.349 31.951 31.700 -0.164 0.000 0.820 170 Y N -1.046 119.199 120.300 -0.091 0.000 2.615 170 Y HA 0.694 5.276 4.550 0.054 0.000 0.341 170 Y C -1.314 174.565 175.900 -0.035 0.000 1.089 170 Y CA -1.692 56.375 58.100 -0.053 0.000 1.049 170 Y CB 0.672 39.155 38.460 0.037 0.000 1.296 170 Y HN 0.292 nan 8.280 nan 0.000 0.470 171 W N 1.850 123.376 121.300 0.376 0.000 2.512 171 W HA 0.747 5.450 4.660 0.072 0.000 0.335 171 W C -0.901 175.834 176.519 0.360 0.000 1.088 171 W CA -0.781 56.756 57.345 0.320 0.000 1.236 171 W CB 1.683 31.280 29.460 0.227 0.000 1.307 171 W HN 0.342 nan 8.180 nan 0.000 0.567 172 I N 4.305 125.251 120.570 0.627 0.000 2.339 172 I HA 0.362 4.565 4.170 0.055 0.000 0.290 172 I C -0.418 175.947 176.117 0.413 0.000 0.994 172 I CA -0.636 60.934 61.300 0.449 0.000 1.191 172 I CB 0.623 38.847 38.000 0.373 0.000 1.343 172 I HN 0.165 nan 8.210 nan 0.000 0.458 173 I N 6.346 127.121 120.570 0.341 0.000 2.465 173 I HA 0.316 4.519 4.170 0.055 0.000 0.291 173 I C -0.119 176.076 176.117 0.131 0.000 1.014 173 I CA -0.801 60.638 61.300 0.232 0.000 1.093 173 I CB 2.082 40.178 38.000 0.159 0.000 1.267 173 I HN 0.499 nan 8.210 nan 0.000 0.431 174 K N 5.137 125.517 120.400 -0.033 0.000 2.276 174 K HA 0.266 4.619 4.320 0.055 0.000 0.285 174 K C -0.589 175.818 176.600 -0.323 0.000 1.062 174 K CA -0.343 55.650 56.287 -0.490 0.000 0.918 174 K CB 0.781 33.093 32.500 -0.314 0.000 1.055 174 K HN 0.492 nan 8.250 nan 0.000 0.477 175 N N 0.650 119.124 118.700 -0.377 0.000 2.518 175 N HA 0.227 5.000 4.740 0.055 0.000 0.284 175 N C -0.790 174.470 175.510 -0.416 0.000 1.230 175 N CA -0.565 52.237 53.050 -0.413 0.000 0.941 175 N CB 1.550 39.689 38.487 -0.581 0.000 1.219 175 N HN 0.509 nan 8.380 nan 0.000 0.560 176 S N -0.322 115.053 115.700 -0.541 0.000 2.592 176 S HA 0.295 4.799 4.470 0.055 0.000 0.243 176 S C -0.759 173.704 174.600 -0.229 0.000 1.160 176 S CA -0.669 57.261 58.200 -0.449 0.000 1.145 176 S CB -0.497 62.300 63.200 -0.673 0.000 0.909 176 S HN 0.513 nan 8.310 nan 0.000 0.487 177 W N 3.383 124.492 121.300 -0.319 0.000 2.390 177 W HA 0.399 5.093 4.660 0.057 0.000 0.397 177 W C 0.740 177.207 176.519 -0.088 0.000 0.839 177 W CA -0.348 56.829 57.345 -0.279 0.000 2.576 177 W CB -1.285 27.896 29.460 -0.466 0.000 1.346 177 W HN 0.697 nan 8.180 nan 0.000 0.708 178 T N -3.561 111.056 114.554 0.105 0.000 0.541 178 T HA -0.272 4.111 4.350 0.055 0.000 0.774 178 T C 0.944 175.753 174.700 0.183 0.000 0.992 178 T CA 0.998 63.166 62.100 0.114 0.000 4.077 178 T CB -0.787 68.149 68.868 0.113 0.000 2.303 178 T HN 0.306 nan 8.240 nan 0.000 0.398 179 T N -1.339 113.305 114.554 0.150 0.000 3.118 179 T HA 0.090 4.474 4.350 0.055 0.000 0.260 179 T C 1.705 176.508 174.700 0.172 0.000 1.139 179 T CA 1.237 63.437 62.100 0.167 0.000 1.085 179 T CB -0.210 68.735 68.868 0.128 0.000 0.934 179 T HN 0.763 nan 8.240 nan 0.000 0.518 180 Q N -0.639 119.270 119.800 0.182 0.000 2.311 180 Q HA 0.088 4.461 4.340 0.055 0.000 0.203 180 Q C 0.331 176.461 176.000 0.217 0.000 0.954 180 Q CA 0.244 56.143 55.803 0.160 0.000 0.885 180 Q CB 0.097 28.918 28.738 0.138 0.000 0.963 180 Q HN 0.751 nan 8.270 nan 0.000 0.471 181 W N 1.082 122.453 121.300 0.119 0.000 2.376 181 W HA 0.389 5.084 4.660 0.058 0.000 0.322 181 W C 0.871 177.489 176.519 0.166 0.000 1.160 181 W CA 1.006 58.454 57.345 0.171 0.000 1.218 181 W CB 0.526 30.161 29.460 0.292 0.000 1.205 181 W HN 0.339 nan 8.180 nan 0.000 0.559 182 G N 3.621 111.944 108.800 -0.794 0.000 2.582 182 G HA2 -0.337 3.656 3.960 0.055 0.000 0.288 182 G HA3 -0.337 3.656 3.960 0.055 0.000 0.288 182 G C -0.356 174.394 174.900 -0.250 0.000 1.247 182 G CA 0.282 44.950 45.100 -0.720 0.000 0.972 182 G HN 0.702 nan 8.290 nan 0.000 0.557 183 E N 2.091 122.257 120.200 -0.056 0.000 1.932 183 E HA 0.400 4.783 4.350 0.055 0.000 0.259 183 E C 0.095 176.774 176.600 0.132 0.000 1.099 183 E CA 0.292 56.697 56.400 0.008 0.000 0.970 183 E CB -0.156 29.558 29.700 0.023 0.000 1.143 183 E HN 0.536 nan 8.360 nan 0.000 0.441 184 E N 0.847 121.114 120.200 0.112 0.000 2.389 184 E HA -0.293 4.091 4.350 0.055 0.000 0.243 184 E C 0.752 177.527 176.600 0.292 0.000 1.154 184 E CA 0.261 56.765 56.400 0.174 0.000 0.723 184 E CB -1.413 28.373 29.700 0.144 0.000 1.261 184 E HN 0.973 nan 8.360 nan 0.000 0.390 185 G N -1.564 107.413 108.800 0.296 0.000 2.195 185 G HA2 -0.346 3.647 3.960 0.055 0.000 0.246 185 G HA3 -0.346 3.647 3.960 0.055 0.000 0.246 185 G C -0.084 174.935 174.900 0.199 0.000 0.984 185 G CA 0.410 45.687 45.100 0.295 0.000 0.633 185 G HN 0.330 nan 8.290 nan 0.000 0.525 186 Y N -0.498 119.925 120.300 0.205 0.000 2.534 186 Y HA 0.802 5.386 4.550 0.056 0.000 0.329 186 Y C 0.490 176.431 175.900 0.068 0.000 1.154 186 Y CA -0.741 57.450 58.100 0.150 0.000 1.192 186 Y CB 1.784 40.294 38.460 0.084 0.000 1.275 186 Y HN 0.267 nan 8.280 nan 0.000 0.491 187 I N 1.091 121.723 120.570 0.103 0.000 2.722 187 I HA 0.527 4.731 4.170 0.055 0.000 0.295 187 I C -1.544 174.474 176.117 -0.166 0.000 1.161 187 I CA -0.841 60.269 61.300 -0.316 0.000 1.032 187 I CB 1.662 39.120 38.000 -0.903 0.000 1.244 187 I HN 0.634 nan 8.210 nan 0.000 0.421 188 R N 7.490 127.882 120.500 -0.181 0.000 2.437 188 R HA 0.664 5.037 4.340 0.055 0.000 0.310 188 R C -0.916 175.346 176.300 -0.063 0.000 0.955 188 R CA -0.541 55.519 56.100 -0.067 0.000 0.851 188 R CB 1.828 31.971 30.300 -0.261 0.000 1.161 188 R HN 0.602 nan 8.270 nan 0.000 0.446 189 I N -0.885 119.753 120.570 0.114 0.000 2.646 189 I HA 0.735 4.938 4.170 0.055 0.000 0.299 189 I C -0.040 176.239 176.117 0.271 0.000 1.036 189 I CA -1.322 60.069 61.300 0.151 0.000 1.074 189 I CB 2.130 40.244 38.000 0.189 0.000 1.258 189 I HN 0.576 nan 8.210 nan 0.000 0.430 190 A N 4.319 127.264 122.820 0.207 0.000 2.531 190 A HA 0.199 4.552 4.320 0.055 0.000 0.236 190 A C 0.002 177.696 177.584 0.184 0.000 1.062 190 A CA 0.025 52.170 52.037 0.179 0.000 0.760 190 A CB 0.190 19.268 19.000 0.130 0.000 0.995 190 A HN 0.848 nan 8.150 nan 0.000 0.501 191 K N 1.259 121.672 120.400 0.022 0.000 2.182 191 K HA 0.546 4.899 4.320 0.055 0.000 0.262 191 K C 0.764 177.322 176.600 -0.070 0.000 0.957 191 K CA 0.222 56.413 56.287 -0.159 0.000 0.842 191 K CB 0.897 32.959 32.500 -0.729 0.000 1.099 191 K HN 1.490 nan 8.250 nan 0.000 0.438 192 G N 1.629 110.444 108.800 0.026 0.000 2.231 192 G HA2 -0.228 3.766 3.960 0.055 0.000 0.206 192 G HA3 -0.228 3.766 3.960 0.055 0.000 0.206 192 G C -0.251 174.690 174.900 0.068 0.000 0.996 192 G CA 0.188 45.304 45.100 0.026 0.000 0.645 192 G HN 0.865 nan 8.290 nan 0.000 0.498 199 Q N 0.400 120.312 119.800 0.187 0.000 2.274 199 Q HA 0.138 4.511 4.340 0.055 0.000 0.280 199 Q C 0.796 176.913 176.000 0.195 0.000 1.047 199 Q CA 0.568 56.486 55.803 0.190 0.000 0.907 199 Q CB 0.269 29.141 28.738 0.223 0.000 1.171 199 Q HN 0.599 nan 8.270 nan 0.000 0.381 200 c N 1.169 119.876 118.600 0.178 0.000 4.326 200 c HA -0.221 4.383 4.570 0.055 0.000 0.284 200 c C 1.052 175.183 174.090 0.069 0.000 1.419 200 c CA 0.304 56.725 56.329 0.154 0.000 1.920 200 c CB -2.850 39.826 42.510 0.278 0.000 1.306 200 c HN 1.017 nan 8.230 nan 0.000 0.786 201 L N -2.895 118.368 121.223 0.067 0.000 3.865 201 L HA -0.262 4.111 4.340 0.055 0.000 0.408 201 L C 1.484 178.357 176.870 0.005 0.000 1.209 201 L CA 0.619 55.477 54.840 0.031 0.000 0.940 201 L CB -1.788 40.274 42.059 0.005 0.000 1.971 201 L HN 0.538 nan 8.230 nan 0.000 0.899 202 V N 1.122 121.047 119.914 0.019 0.000 2.688 202 V HA -0.261 3.892 4.120 0.055 0.000 0.256 202 V C 2.355 178.389 176.094 -0.100 0.000 1.084 202 V CA 2.693 64.957 62.300 -0.060 0.000 1.103 202 V CB -0.239 31.527 31.823 -0.096 0.000 0.688 202 V HN 0.750 nan 8.190 nan 0.000 0.480 203 K N -1.429 118.954 120.400 -0.028 0.000 2.393 203 K HA 0.066 4.420 4.320 0.055 0.000 0.193 203 K C 1.521 178.104 176.600 -0.030 0.000 1.026 203 K CA 0.430 56.702 56.287 -0.024 0.000 1.064 203 K CB -0.021 32.505 32.500 0.042 0.000 0.833 203 K HN 0.345 nan 8.250 nan 0.000 0.521 204 E N 1.484 121.666 120.200 -0.030 0.000 2.106 204 E HA -0.135 4.248 4.350 0.055 0.000 0.192 204 E C 0.093 176.670 176.600 -0.038 0.000 0.984 204 E CA 1.194 57.577 56.400 -0.028 0.000 0.806 204 E CB 0.136 29.822 29.700 -0.023 0.000 0.750 204 E HN 0.361 nan 8.360 nan 0.000 0.458 205 E N -0.221 119.947 120.200 -0.054 0.000 3.352 205 E HA 0.373 4.756 4.350 0.055 0.000 0.254 205 E C -1.586 174.976 176.600 -0.063 0.000 1.229 205 E CA -0.202 56.167 56.400 -0.052 0.000 0.949 205 E CB 0.761 30.431 29.700 -0.051 0.000 1.373 205 E HN 0.102 nan 8.360 nan 0.000 0.392 206 A N 1.594 124.368 122.820 -0.076 0.000 2.305 206 A HA 0.831 5.185 4.320 0.055 0.000 0.322 206 A C -0.264 177.262 177.584 -0.096 0.000 1.187 206 A CA -0.110 51.867 52.037 -0.101 0.000 0.825 206 A CB 0.850 19.766 19.000 -0.140 0.000 1.164 206 A HN 0.546 nan 8.150 nan 0.000 0.498 207 S N 0.467 116.128 115.700 -0.065 0.000 2.615 207 S HA 0.835 5.338 4.470 0.055 0.000 0.269 207 S C -0.679 173.898 174.600 -0.039 0.000 1.161 207 S CA -0.183 57.995 58.200 -0.037 0.000 0.817 207 S CB 1.358 64.670 63.200 0.186 0.000 1.131 207 S HN 1.842 nan 8.310 nan 0.000 0.467 208 S N -0.291 115.315 115.700 -0.157 0.000 2.537 208 S HA 0.743 5.246 4.470 0.055 0.000 0.270 208 S C -0.481 173.840 174.600 -0.464 0.000 1.142 208 S CA -0.188 57.876 58.200 -0.226 0.000 0.870 208 S CB 1.198 64.311 63.200 -0.144 0.000 1.112 208 S HN 1.769 nan 8.310 nan 0.000 0.466 209 A N 2.332 124.725 122.820 -0.712 0.000 2.366 209 A HA 0.687 5.040 4.320 0.055 0.000 0.249 209 A C -0.514 176.971 177.584 -0.164 0.000 1.084 209 A CA -0.329 51.315 52.037 -0.655 0.000 0.794 209 A CB 0.377 19.050 19.000 -0.544 0.000 1.034 209 A HN 0.953 nan 8.150 nan 0.000 0.491 210 V N 1.870 121.735 119.914 -0.082 0.000 2.444 210 V HA 0.405 4.558 4.120 0.055 0.000 0.294 210 V C -0.309 175.810 176.094 0.041 0.000 1.022 210 V CA -0.483 61.830 62.300 0.021 0.000 0.850 210 V CB 1.491 33.332 31.823 0.030 0.000 0.992 210 V HN 0.825 nan 8.190 nan 0.000 0.426 211 V N 6.209 126.171 119.914 0.080 0.000 2.277 211 V HA 0.719 4.872 4.120 0.055 0.000 0.269 211 V C 0.903 177.057 176.094 0.099 0.000 1.036 211 V CA 0.112 62.494 62.300 0.135 0.000 0.821 211 V CB 0.538 32.514 31.823 0.256 0.000 1.052 211 V HN 0.950 nan 8.190 nan 0.000 0.462 212 G N 0.000 108.848 108.800 0.080 0.000 5.446 212 G HA2 0.000 3.993 3.960 0.055 0.000 0.244 212 G HA3 0.000 3.993 3.960 0.055 0.000 0.244 212 G CA 0.000 45.132 45.100 0.053 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925