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 1ewl_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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 P HA -0.373 nan 4.420 nan 0.000 0.247 2 P C 1.988 179.368 177.300 0.134 0.000 0.799 2 P CA 3.025 66.198 63.100 0.120 0.000 1.118 2 P CB -0.012 31.720 31.700 0.053 0.000 0.760 3 A N -0.820 122.026 122.820 0.043 0.000 1.920 3 A HA -0.105 4.270 4.320 0.092 0.000 0.229 3 A C 1.101 178.651 177.584 -0.056 0.000 1.516 3 A CA 2.696 54.736 52.037 0.004 0.000 0.714 3 A CB -1.503 17.468 19.000 -0.048 0.000 0.845 3 A HN 0.754 nan 8.150 nan 0.000 0.493 4 A N -3.138 119.540 122.820 -0.238 0.000 2.540 4 A HA 0.578 4.953 4.320 0.092 0.000 0.297 4 A C -1.094 176.131 177.584 -0.599 0.000 1.056 4 A CA 0.002 51.750 52.037 -0.481 0.000 0.700 4 A CB 1.351 20.169 19.000 -0.303 0.000 1.280 4 A HN 0.970 nan 8.150 nan 0.000 0.398 5 V N 2.052 121.444 119.914 -0.870 0.000 2.686 5 V HA 0.614 4.789 4.120 0.092 0.000 0.306 5 V C -1.460 174.322 176.094 -0.520 0.000 1.065 5 V CA -0.441 61.449 62.300 -0.684 0.000 0.894 5 V CB 2.109 33.529 31.823 -0.673 0.000 1.004 5 V HN 0.927 nan 8.190 nan 0.000 0.424 6 D N 2.701 122.846 120.400 -0.425 0.000 2.473 6 D HA 0.314 5.009 4.640 0.092 0.000 0.253 6 D C 0.124 176.296 176.300 -0.214 0.000 1.233 6 D CA -0.462 53.408 54.000 -0.218 0.000 0.908 6 D CB 1.216 41.935 40.800 -0.135 0.000 1.170 6 D HN 0.488 nan 8.370 nan 0.000 0.558 7 W N 2.622 123.942 121.300 0.033 0.000 2.595 7 W HA 0.043 4.764 4.660 0.102 0.000 0.257 7 W C 2.070 178.603 176.519 0.024 0.000 1.267 7 W CA -0.069 57.309 57.345 0.055 0.000 1.300 7 W CB 0.251 29.776 29.460 0.108 0.000 1.120 7 W HN 0.311 nan 8.180 nan 0.000 0.618 8 R N 0.061 120.656 120.500 0.159 0.000 2.115 8 R HA -0.073 4.322 4.340 0.092 0.000 0.230 8 R C 2.157 178.467 176.300 0.017 0.000 1.111 8 R CA 1.309 57.447 56.100 0.064 0.000 0.976 8 R CB -0.635 29.638 30.300 -0.045 0.000 0.870 8 R HN 0.070 nan 8.270 nan 0.000 0.445 9 A N 0.861 123.674 122.820 -0.013 0.000 2.238 9 A HA 0.016 4.392 4.320 0.092 0.000 0.208 9 A C 1.086 178.664 177.584 -0.010 0.000 1.177 9 A CA 0.368 52.384 52.037 -0.034 0.000 0.804 9 A CB 0.052 19.007 19.000 -0.075 0.000 0.823 9 A HN 0.154 nan 8.150 nan 0.000 0.482 10 R N -1.179 119.351 120.500 0.050 0.000 2.662 10 R HA 0.260 4.655 4.340 0.092 0.000 0.396 10 R C 0.926 177.319 176.300 0.155 0.000 1.096 10 R CA 0.329 56.506 56.100 0.128 0.000 1.081 10 R CB 0.173 30.593 30.300 0.201 0.000 1.382 10 R HN 0.516 nan 8.270 nan 0.000 0.580 11 G N 1.042 109.846 108.800 0.006 0.000 2.187 11 G HA2 -0.383 3.632 3.960 0.092 0.000 0.261 11 G HA3 -0.383 3.632 3.960 0.092 0.000 0.261 11 G C 0.759 175.290 174.900 -0.614 0.000 1.000 11 G CA 0.618 45.599 45.100 -0.197 0.000 0.718 11 G HN 0.485 nan 8.290 nan 0.000 0.519 12 A N -1.314 121.332 122.820 -0.291 0.000 2.267 12 A HA 0.657 5.032 4.320 0.092 0.000 0.213 12 A C 0.900 178.422 177.584 -0.103 0.000 1.192 12 A CA 1.175 53.033 52.037 -0.299 0.000 0.851 12 A CB 0.615 19.783 19.000 0.280 0.000 0.881 12 A HN 0.973 nan 8.150 nan 0.000 0.494 13 V N 1.276 121.172 119.914 -0.030 0.000 2.555 13 V HA 0.399 4.575 4.120 0.092 0.000 0.302 13 V C 0.604 176.723 176.094 0.043 0.000 1.038 13 V CA -0.292 62.048 62.300 0.066 0.000 0.887 13 V CB 1.533 33.459 31.823 0.171 0.000 0.991 13 V HN 0.484 nan 8.190 nan 0.000 0.434 14 T N 2.051 116.641 114.554 0.060 0.000 2.754 14 T HA 0.684 5.090 4.350 0.092 0.000 0.286 14 T C 0.460 175.216 174.700 0.093 0.000 0.997 14 T CA 0.034 62.168 62.100 0.058 0.000 0.982 14 T CB 1.091 69.990 68.868 0.052 0.000 1.027 14 T HN 1.135 nan 8.240 nan 0.000 0.529 15 A N 0.787 123.657 122.820 0.083 0.000 2.448 15 A HA 0.476 4.852 4.320 0.092 0.000 0.239 15 A C 0.507 178.142 177.584 0.086 0.000 1.080 15 A CA -0.688 51.408 52.037 0.098 0.000 0.779 15 A CB -0.256 18.790 19.000 0.077 0.000 1.026 15 A HN 0.848 nan 8.150 nan 0.000 0.499 16 V N 2.780 122.745 119.914 0.085 0.000 2.585 16 V HA 0.087 4.263 4.120 0.092 0.000 0.296 16 V C 0.709 176.819 176.094 0.026 0.000 1.035 16 V CA 0.483 62.797 62.300 0.022 0.000 1.084 16 V CB 0.304 32.134 31.823 0.011 0.000 0.953 16 V HN 0.933 nan 8.190 nan 0.000 0.483 17 K N 2.934 123.338 120.400 0.006 0.000 2.393 17 K HA 0.585 4.961 4.320 0.092 0.000 0.241 17 K C -0.993 175.538 176.600 -0.114 0.000 1.055 17 K CA -0.909 55.382 56.287 0.006 0.000 0.951 17 K CB 1.028 33.615 32.500 0.146 0.000 1.285 17 K HN 0.637 nan 8.250 nan 0.000 0.500 18 D N 0.873 121.166 120.400 -0.179 0.000 2.620 18 D HA 0.036 4.731 4.640 0.092 0.000 0.252 18 D C 0.283 176.288 176.300 -0.492 0.000 1.207 18 D CA -0.401 53.447 54.000 -0.254 0.000 0.884 18 D CB 1.344 42.100 40.800 -0.073 0.000 1.262 18 D HN 0.538 nan 8.370 nan 0.000 0.552 19 Q N 3.066 122.433 119.800 -0.723 0.000 2.378 19 Q HA 0.187 4.582 4.340 0.092 0.000 0.205 19 Q C 1.203 177.195 176.000 -0.013 0.000 0.954 19 Q CA 0.501 55.915 55.803 -0.648 0.000 0.901 19 Q CB 0.058 28.380 28.738 -0.693 0.000 0.981 19 Q HN 0.564 nan 8.270 nan 0.000 0.483 20 G N 1.446 110.237 108.800 -0.016 0.000 2.547 20 G HA2 -0.338 3.678 3.960 0.092 0.000 0.271 20 G HA3 -0.338 3.678 3.960 0.092 0.000 0.271 20 G C 0.317 175.227 174.900 0.017 0.000 1.209 20 G CA 0.314 45.442 45.100 0.047 0.000 0.959 20 G HN 0.340 nan 8.290 nan 0.000 0.563 21 Q N -0.561 119.260 119.800 0.035 0.000 2.403 21 Q HA 0.138 4.534 4.340 0.092 0.000 0.203 21 Q C 1.416 177.438 176.000 0.037 0.000 0.932 21 Q CA 0.636 56.443 55.803 0.007 0.000 0.945 21 Q CB -0.193 28.543 28.738 -0.003 0.000 1.045 21 Q HN 0.633 nan 8.270 nan 0.000 0.511 22 c N 0.966 119.620 118.600 0.090 0.000 2.527 22 c HA 0.545 5.170 4.570 0.092 0.000 0.396 22 c C 1.444 175.614 174.090 0.133 0.000 1.289 22 c CA -0.526 55.871 56.329 0.114 0.000 2.047 22 c CB 0.151 42.760 42.510 0.164 0.000 2.568 22 c HN 0.561 nan 8.230 nan 0.000 0.573 23 G N 4.288 113.171 108.800 0.138 0.000 3.197 23 G HA2 0.252 4.267 3.960 0.092 0.000 0.257 23 G HA3 0.252 4.267 3.960 0.092 0.000 0.257 23 G C 0.752 175.819 174.900 0.278 0.000 0.835 23 G CA 0.320 45.525 45.100 0.174 0.000 2.001 23 G HN 1.097 nan 8.290 nan 0.000 0.625 24 S N -0.865 114.966 115.700 0.218 0.000 2.561 24 S HA -0.018 4.507 4.470 0.092 0.000 0.245 24 S C 2.043 176.605 174.600 -0.062 0.000 1.001 24 S CA 0.082 58.327 58.200 0.074 0.000 1.002 24 S CB -0.791 62.522 63.200 0.189 0.000 0.805 24 S HN 0.756 nan 8.310 nan 0.000 0.458 25 C N 0.881 120.225 119.300 0.073 0.000 2.411 25 C HA -0.044 4.471 4.460 0.092 0.000 0.279 25 C C 2.668 177.598 174.990 -0.101 0.000 1.288 25 C CA 0.474 59.468 59.018 -0.039 0.000 1.764 25 C CB -1.963 25.706 27.740 -0.118 0.000 1.974 25 C HN 0.889 nan 8.230 nan 0.000 0.498 26 W N 2.509 123.755 121.300 -0.089 0.000 2.363 26 W HA 0.016 4.713 4.660 0.061 0.000 0.296 26 W C 2.194 178.606 176.519 -0.178 0.000 1.212 26 W CA 1.473 58.723 57.345 -0.158 0.000 1.260 26 W CB -1.531 27.833 29.460 -0.160 0.000 1.131 26 W HN 0.473 nan 8.180 nan 0.000 0.530 27 A N 0.720 122.880 122.820 -1.101 0.000 1.897 27 A HA -0.027 4.348 4.320 0.092 0.000 0.215 27 A C 1.904 179.083 177.584 -0.675 0.000 1.181 27 A CA 1.254 52.627 52.037 -1.106 0.000 0.620 27 A CB -1.361 16.738 19.000 -1.501 0.000 0.821 27 A HN 0.176 nan 8.150 nan 0.000 0.443 28 F N 0.217 119.877 119.950 -0.485 0.000 2.102 28 F HA -0.156 4.425 4.527 0.091 0.000 0.298 28 F C 2.997 178.644 175.800 -0.255 0.000 1.105 28 F CA 1.680 59.479 58.000 -0.335 0.000 1.239 28 F CB -0.520 38.290 39.000 -0.316 0.000 0.991 28 F HN 0.255 nan 8.300 nan 0.000 0.474 29 S N -0.200 115.440 115.700 -0.099 0.000 2.353 29 S HA -0.217 4.308 4.470 0.092 0.000 0.222 29 S C 2.322 176.877 174.600 -0.076 0.000 1.035 29 S CA 1.313 59.456 58.200 -0.095 0.000 1.025 29 S CB -0.656 62.468 63.200 -0.128 0.000 0.902 29 S HN 0.311 nan 8.310 nan 0.000 0.440 30 A N 1.759 124.472 122.820 -0.177 0.000 1.877 30 A HA -0.005 4.371 4.320 0.092 0.000 0.216 30 A C 2.122 179.714 177.584 0.012 0.000 1.186 30 A CA 1.545 53.475 52.037 -0.178 0.000 0.620 30 A CB -0.710 18.006 19.000 -0.474 0.000 0.822 30 A HN 0.568 nan 8.150 nan 0.000 0.443 31 I N -0.010 120.479 120.570 -0.134 0.000 2.315 31 I HA -0.149 4.077 4.170 0.092 0.000 0.248 31 I C 2.666 178.758 176.117 -0.040 0.000 1.117 31 I CA 1.393 62.625 61.300 -0.113 0.000 1.404 31 I CB -1.947 35.887 38.000 -0.276 0.000 1.071 31 I HN 0.359 nan 8.210 nan 0.000 0.419 32 G N 1.175 109.954 108.800 -0.035 0.000 2.442 32 G HA2 -0.319 3.696 3.960 0.092 0.000 0.219 32 G HA3 -0.319 3.696 3.960 0.092 0.000 0.219 32 G C 1.519 176.462 174.900 0.071 0.000 1.141 32 G CA 0.825 45.938 45.100 0.021 0.000 0.763 32 G HN 0.445 nan 8.290 nan 0.000 0.554 33 N N 0.428 119.190 118.700 0.103 0.000 2.106 33 N HA -0.118 4.677 4.740 0.092 0.000 0.188 33 N C 2.281 177.867 175.510 0.128 0.000 1.029 33 N CA 1.597 54.730 53.050 0.138 0.000 0.848 33 N CB -0.141 38.483 38.487 0.227 0.000 1.007 33 N HN 0.186 nan 8.380 nan 0.000 0.423 34 V N 1.693 121.692 119.914 0.143 0.000 2.343 34 V HA -0.181 3.994 4.120 0.092 0.000 0.247 34 V C 2.143 178.315 176.094 0.130 0.000 1.051 34 V CA 1.686 64.054 62.300 0.113 0.000 1.036 34 V CB -0.585 31.288 31.823 0.084 0.000 0.654 34 V HN 0.346 nan 8.190 nan 0.000 0.451 35 E N -0.736 119.528 120.200 0.106 0.000 2.085 35 E HA -0.237 4.168 4.350 0.092 0.000 0.194 35 E C 2.267 178.999 176.600 0.220 0.000 0.994 35 E CA 1.831 58.321 56.400 0.149 0.000 0.801 35 E CB -0.311 29.444 29.700 0.092 0.000 0.743 35 E HN 0.624 nan 8.360 nan 0.000 0.453 36 C N 0.909 120.305 119.300 0.160 0.000 2.476 36 C HA -0.065 4.450 4.460 0.092 0.000 0.278 36 C C 2.590 177.678 174.990 0.163 0.000 1.274 36 C CA 0.239 59.346 59.018 0.148 0.000 1.713 36 C CB -0.582 27.194 27.740 0.061 0.000 2.039 36 C HN 0.435 nan 8.230 nan 0.000 0.484 37 Q N -0.448 119.435 119.800 0.139 0.000 2.124 37 Q HA -0.183 4.213 4.340 0.092 0.000 0.202 37 Q C 2.057 178.186 176.000 0.215 0.000 0.977 37 Q CA 1.292 57.167 55.803 0.121 0.000 0.850 37 Q CB -0.598 28.207 28.738 0.112 0.000 0.901 37 Q HN 0.873 nan 8.270 nan 0.000 0.429 38 W N 0.337 121.684 121.300 0.077 0.000 2.335 38 W HA -0.274 4.439 4.660 0.088 0.000 0.311 38 W C 1.953 178.591 176.519 0.199 0.000 1.213 38 W CA 1.220 58.631 57.345 0.110 0.000 1.274 38 W CB -0.438 29.063 29.460 0.067 0.000 1.148 38 W HN 0.155 nan 8.180 nan 0.000 0.498 39 F N 1.414 121.450 119.950 0.144 0.000 2.069 39 F HA -0.242 4.338 4.527 0.088 0.000 0.298 39 F C 2.236 178.002 175.800 -0.058 0.000 1.113 39 F CA 2.152 60.167 58.000 0.025 0.000 1.214 39 F CB -0.989 38.057 39.000 0.076 0.000 0.978 39 F HN -0.255 nan 8.300 nan 0.000 0.474 40 L N 0.066 121.203 121.223 -0.142 0.000 2.265 40 L HA -0.117 4.279 4.340 0.092 0.000 0.215 40 L C 2.395 179.089 176.870 -0.293 0.000 1.117 40 L CA 0.819 55.484 54.840 -0.292 0.000 0.782 40 L CB -1.020 40.924 42.059 -0.193 0.000 0.914 40 L HN 0.292 nan 8.230 nan 0.000 0.441 41 A N -0.166 122.517 122.820 -0.229 0.000 2.252 41 A HA 0.305 4.680 4.320 0.092 0.000 0.207 41 A C 1.529 178.835 177.584 -0.462 0.000 1.194 41 A CA 0.699 52.593 52.037 -0.239 0.000 0.809 41 A CB -0.463 18.482 19.000 -0.092 0.000 0.814 41 A HN 0.503 nan 8.150 nan 0.000 0.482 42 G N -0.684 107.771 108.800 -0.575 0.000 2.207 42 G HA2 -0.135 3.880 3.960 0.092 0.000 0.216 42 G HA3 -0.135 3.880 3.960 0.092 0.000 0.216 42 G C -0.286 174.104 174.900 -0.849 0.000 1.053 42 G CA 0.034 44.742 45.100 -0.654 0.000 0.764 42 G HN 0.669 nan 8.290 nan 0.000 0.495 43 H N -0.718 118.036 119.070 -0.526 0.000 2.747 43 H HA 0.453 5.064 4.556 0.092 0.000 0.371 43 H C -2.471 172.778 175.328 -0.132 0.000 1.161 43 H CA -1.707 54.063 56.048 -0.463 0.000 1.167 43 H CB 2.070 31.157 29.762 -1.124 0.000 1.732 43 H HN 0.080 nan 8.280 nan 0.000 0.544 44 P HA -0.046 nan 4.420 nan 0.000 0.269 44 P C -0.106 177.435 177.300 0.402 0.000 1.209 44 P CA -0.496 62.776 63.100 0.287 0.000 0.776 44 P CB 0.627 32.458 31.700 0.217 0.000 0.876 45 L N 3.406 124.865 121.223 0.393 0.000 2.500 45 L HA 0.192 4.587 4.340 0.092 0.000 0.272 45 L C -0.234 176.772 176.870 0.226 0.000 1.149 45 L CA 1.303 56.309 54.840 0.276 0.000 0.897 45 L CB -0.518 41.535 42.059 -0.010 0.000 1.178 45 L HN 0.324 nan 8.230 nan 0.000 0.473 46 T N 4.020 118.733 114.554 0.265 0.000 2.863 46 T HA 0.374 4.779 4.350 0.092 0.000 0.285 46 T C -0.282 174.484 174.700 0.110 0.000 1.009 46 T CA -0.641 61.568 62.100 0.182 0.000 0.989 46 T CB 1.046 70.037 68.868 0.206 0.000 1.004 46 T HN 0.496 nan 8.240 nan 0.000 0.455 47 N N 2.048 120.791 118.700 0.072 0.000 2.470 47 N HA 0.466 5.261 4.740 0.092 0.000 0.268 47 N C -0.782 174.735 175.510 0.010 0.000 1.136 47 N CA -0.035 53.037 53.050 0.037 0.000 0.961 47 N CB 0.316 38.825 38.487 0.037 0.000 1.067 47 N HN 0.438 nan 8.380 nan 0.000 0.468 48 L N 0.115 121.321 121.223 -0.029 0.000 2.303 48 L HA 0.503 4.898 4.340 0.092 0.000 0.266 48 L C 0.367 177.177 176.870 -0.100 0.000 1.011 48 L CA -1.047 53.757 54.840 -0.060 0.000 0.818 48 L CB 1.690 43.692 42.059 -0.096 0.000 1.326 48 L HN 0.369 nan 8.230 nan 0.000 0.435 49 S N -0.073 115.571 115.700 -0.092 0.000 2.416 49 S HA 0.126 4.651 4.470 0.092 0.000 0.287 49 S C 0.622 175.045 174.600 -0.296 0.000 1.139 49 S CA -0.480 57.632 58.200 -0.147 0.000 1.058 49 S CB 0.577 63.747 63.200 -0.050 0.000 0.967 49 S HN 0.608 nan 8.310 nan 0.000 0.495 50 E N 3.137 123.084 120.200 -0.421 0.000 2.208 50 E HA -0.094 4.312 4.350 0.092 0.000 0.193 50 E C 1.832 178.150 176.600 -0.469 0.000 0.988 50 E CA 0.727 56.762 56.400 -0.609 0.000 0.828 50 E CB -0.080 28.954 29.700 -1.109 0.000 0.763 50 E HN 0.671 nan 8.360 nan 0.000 0.478 51 Q N 0.201 119.778 119.800 -0.371 0.000 2.170 51 Q HA -0.089 4.307 4.340 0.092 0.000 0.203 51 Q C 1.976 177.498 176.000 -0.796 0.000 0.976 51 Q CA 1.319 56.820 55.803 -0.504 0.000 0.858 51 Q CB -0.176 28.244 28.738 -0.529 0.000 0.907 51 Q HN 0.406 nan 8.270 nan 0.000 0.433 52 M N -0.906 118.207 119.600 -0.812 0.000 2.080 52 M HA -0.216 4.319 4.480 0.092 0.000 0.260 52 M C 1.511 177.579 176.300 -0.388 0.000 1.068 52 M CA 1.599 56.585 55.300 -0.523 0.000 1.109 52 M CB -0.094 32.411 32.600 -0.159 0.000 1.342 52 M HN 0.347 nan 8.290 nan 0.000 0.405 53 L N -0.579 120.397 121.223 -0.410 0.000 2.005 53 L HA -0.175 4.221 4.340 0.092 0.000 0.207 53 L C 2.426 179.129 176.870 -0.279 0.000 1.072 53 L CA 0.922 55.510 54.840 -0.420 0.000 0.744 53 L CB -0.813 40.967 42.059 -0.466 0.000 0.895 53 L HN 0.188 nan 8.230 nan 0.000 0.433 54 V N -0.753 118.975 119.914 -0.309 0.000 2.332 54 V HA -0.294 3.881 4.120 0.092 0.000 0.248 54 V C 2.492 178.544 176.094 -0.070 0.000 1.055 54 V CA 2.210 64.456 62.300 -0.089 0.000 1.038 54 V CB -0.428 31.310 31.823 -0.142 0.000 0.651 54 V HN 0.374 nan 8.190 nan 0.000 0.450 55 S N -1.877 113.727 115.700 -0.159 0.000 2.421 55 S HA -0.082 4.443 4.470 0.092 0.000 0.224 55 S C 1.756 176.311 174.600 -0.076 0.000 1.035 55 S CA 1.285 59.438 58.200 -0.079 0.000 0.953 55 S CB -0.065 63.126 63.200 -0.014 0.000 0.810 55 S HN 0.657 nan 8.310 nan 0.000 0.497 56 c N 0.950 119.443 118.600 -0.178 0.000 2.791 56 c HA 0.246 4.872 4.570 0.092 0.000 0.288 56 c C 0.832 174.587 174.090 -0.557 0.000 1.271 56 c CA -0.867 55.359 56.329 -0.172 0.000 1.726 56 c CB -0.661 41.888 42.510 0.066 0.000 2.145 56 c HN 0.451 nan 8.230 nan 0.000 0.572 57 D N 1.482 121.309 120.400 -0.955 0.000 2.402 57 D HA 0.124 4.819 4.640 0.092 0.000 0.235 57 D C 0.747 176.721 176.300 -0.543 0.000 1.226 57 D CA 0.277 53.484 54.000 -1.321 0.000 0.918 57 D CB 0.452 40.611 40.800 -1.067 0.000 1.043 57 D HN 0.010 nan 8.370 nan 0.000 0.506 58 K N 1.003 121.205 120.400 -0.330 0.000 2.525 58 K HA 0.018 4.394 4.320 0.092 0.000 0.192 58 K C 1.573 178.103 176.600 -0.117 0.000 1.029 58 K CA 0.551 56.756 56.287 -0.137 0.000 1.029 58 K CB 0.012 32.505 32.500 -0.013 0.000 0.814 58 K HN 0.480 nan 8.250 nan 0.000 0.503 59 T N -2.979 111.489 114.554 -0.142 0.000 3.069 59 T HA 0.160 4.565 4.350 0.092 0.000 0.252 59 T C 0.393 174.951 174.700 -0.237 0.000 1.053 59 T CA -0.291 61.743 62.100 -0.110 0.000 0.964 59 T CB 0.339 69.207 68.868 -0.001 0.000 1.005 59 T HN -0.167 nan 8.240 nan 0.000 0.532 60 D N 0.999 121.175 120.400 -0.374 0.000 2.506 60 D HA 0.471 5.166 4.640 0.092 0.000 0.254 60 D C -0.302 175.715 176.300 -0.473 0.000 1.089 60 D CA -0.644 52.990 54.000 -0.610 0.000 1.050 60 D CB 2.118 42.188 40.800 -1.218 0.000 1.221 60 D HN 0.055 nan 8.370 nan 0.000 0.589 61 S N -0.176 115.218 115.700 -0.510 0.000 2.525 61 S HA 0.422 4.948 4.470 0.092 0.000 0.242 61 S C 0.889 175.428 174.600 -0.102 0.000 1.164 61 S CA -0.133 57.915 58.200 -0.253 0.000 1.154 61 S CB 0.451 63.520 63.200 -0.217 0.000 0.875 61 S HN 0.749 nan 8.310 nan 0.000 0.482 62 G N 1.524 110.347 108.800 0.037 0.000 2.660 62 G HA2 -0.400 3.615 3.960 0.092 0.000 0.321 62 G HA3 -0.400 3.615 3.960 0.092 0.000 0.321 62 G C 1.049 176.133 174.900 0.308 0.000 1.246 62 G CA 0.578 45.816 45.100 0.229 0.000 1.000 62 G HN 0.562 nan 8.290 nan 0.000 0.550 63 c N 1.154 119.850 118.600 0.159 0.000 2.491 63 c HA 0.333 4.959 4.570 0.092 0.000 0.277 63 c C 3.006 177.164 174.090 0.113 0.000 1.455 63 c CA 1.264 57.681 56.329 0.146 0.000 1.758 63 c CB -1.201 41.353 42.510 0.073 0.000 1.745 63 c HN 0.586 nan 8.230 nan 0.000 0.558 64 S N -0.271 115.467 115.700 0.064 0.000 2.558 64 S HA 0.412 4.938 4.470 0.092 0.000 0.217 64 S C 0.967 175.563 174.600 -0.005 0.000 0.975 64 S CA 0.819 59.028 58.200 0.014 0.000 0.912 64 S CB 0.122 63.304 63.200 -0.030 0.000 0.776 64 S HN 0.879 nan 8.310 nan 0.000 0.526 65 G N -0.669 108.135 108.800 0.006 0.000 2.354 65 G HA2 0.433 4.448 3.960 0.092 0.000 0.582 65 G HA3 0.433 4.448 3.960 0.092 0.000 0.582 65 G C -0.484 173.984 174.900 -0.720 0.000 1.316 65 G CA -0.455 44.574 45.100 -0.117 0.000 0.995 65 G HN 0.784 nan 8.290 nan 0.000 0.573 66 G N -1.807 106.454 108.800 -0.899 0.000 2.341 66 G HA2 0.658 4.674 3.960 0.092 0.000 0.299 66 G HA3 0.658 4.674 3.960 0.092 0.000 0.299 66 G C -1.854 172.712 174.900 -0.556 0.000 1.274 66 G CA -0.247 44.151 45.100 -1.170 0.000 0.853 66 G HN 1.371 nan 8.290 nan 0.000 0.493 67 L N 0.456 121.421 121.223 -0.430 0.000 2.436 67 L HA 0.366 4.761 4.340 0.092 0.000 0.268 67 L C 1.127 177.914 176.870 -0.137 0.000 0.974 67 L CA -0.930 53.795 54.840 -0.191 0.000 0.826 67 L CB 2.181 44.128 42.059 -0.187 0.000 1.291 67 L HN 0.580 nan 8.230 nan 0.000 0.406 68 M N 1.227 120.741 119.600 -0.144 0.000 2.106 68 M HA -0.172 4.363 4.480 0.092 0.000 0.259 68 M C 1.744 177.673 176.300 -0.618 0.000 1.068 68 M CA 1.882 56.944 55.300 -0.397 0.000 1.100 68 M CB -0.540 31.835 32.600 -0.375 0.000 1.351 68 M HN 0.574 nan 8.290 nan 0.000 0.404 69 N N 0.188 118.705 118.700 -0.306 0.000 2.223 69 N HA -0.122 4.673 4.740 0.092 0.000 0.185 69 N C 1.393 176.751 175.510 -0.254 0.000 1.016 69 N CA 1.098 53.988 53.050 -0.267 0.000 0.863 69 N CB -0.596 37.849 38.487 -0.069 0.000 0.983 69 N HN 0.393 nan 8.380 nan 0.000 0.429 70 N N 0.979 119.573 118.700 -0.178 0.000 2.171 70 N HA 0.009 4.804 4.740 0.092 0.000 0.184 70 N C 1.677 177.165 175.510 -0.037 0.000 1.021 70 N CA 1.082 54.071 53.050 -0.101 0.000 0.854 70 N CB -0.459 37.943 38.487 -0.141 0.000 0.994 70 N HN 0.209 nan 8.380 nan 0.000 0.426 71 A N 0.555 123.322 122.820 -0.089 0.000 1.883 71 A HA -0.139 4.237 4.320 0.092 0.000 0.217 71 A C 1.871 179.493 177.584 0.064 0.000 1.186 71 A CA 1.226 53.273 52.037 0.017 0.000 0.624 71 A CB -0.993 17.981 19.000 -0.045 0.000 0.822 71 A HN 0.182 nan 8.150 nan 0.000 0.444 72 F N 0.428 120.366 119.950 -0.020 0.000 2.095 72 F HA -0.140 4.116 4.527 -0.451 0.000 0.298 72 F C 2.534 178.324 175.800 -0.016 0.000 1.104 72 F CA 1.412 59.377 58.000 -0.058 0.000 1.232 72 F CB -0.791 38.079 39.000 -0.217 0.000 0.987 72 F HN 0.215 nan 8.300 nan 0.000 0.475 73 E N -1.029 119.255 120.200 0.140 0.000 2.110 73 E HA -0.242 4.163 4.350 0.092 0.000 0.193 73 E C 2.109 178.781 176.600 0.121 0.000 0.988 73 E CA 1.057 57.533 56.400 0.127 0.000 0.804 73 E CB -0.871 28.889 29.700 0.099 0.000 0.745 73 E HN 0.629 nan 8.360 nan 0.000 0.458 74 W N 1.598 122.900 121.300 0.003 0.000 2.358 74 W HA -0.132 4.569 4.660 0.068 0.000 0.303 74 W C 1.978 178.496 176.519 -0.003 0.000 1.208 74 W CA 1.362 58.705 57.345 -0.003 0.000 1.274 74 W CB -0.380 29.075 29.460 -0.010 0.000 1.138 74 W HN -0.066 nan 8.180 nan 0.000 0.515 75 I N 0.056 120.667 120.570 0.069 0.000 2.118 75 I HA -0.389 3.837 4.170 0.092 0.000 0.241 75 I C 2.172 178.144 176.117 -0.243 0.000 1.070 75 I CA 1.867 63.079 61.300 -0.147 0.000 1.327 75 I CB -1.152 36.895 38.000 0.079 0.000 1.034 75 I HN -0.126 nan 8.210 nan 0.000 0.405 76 V N -0.145 119.708 119.914 -0.102 0.000 2.244 76 V HA -0.224 3.951 4.120 0.092 0.000 0.244 76 V C 1.723 177.732 176.094 -0.141 0.000 1.042 76 V CA 1.436 63.684 62.300 -0.088 0.000 1.006 76 V CB -0.680 31.142 31.823 -0.001 0.000 0.641 76 V HN 0.436 nan 8.190 nan 0.000 0.446 77 Q N 0.744 120.462 119.800 -0.136 0.000 2.319 77 Q HA 0.087 4.482 4.340 0.092 0.000 0.217 77 Q C 1.273 177.137 176.000 -0.226 0.000 0.924 77 Q CA 0.830 56.552 55.803 -0.134 0.000 0.964 77 Q CB -0.371 28.326 28.738 -0.068 0.000 1.025 77 Q HN 0.690 nan 8.270 nan 0.000 0.465 78 G N -1.138 107.565 108.800 -0.161 0.000 3.342 78 G HA2 0.374 4.389 3.960 0.092 0.000 0.252 78 G HA3 0.374 4.389 3.960 0.092 0.000 0.252 78 G C 0.196 175.003 174.900 -0.155 0.000 1.011 78 G CA 0.207 45.232 45.100 -0.126 0.000 0.869 78 G HN 0.332 nan 8.290 nan 0.000 0.514 79 A N 0.389 123.089 122.820 -0.200 0.000 2.363 79 A HA 0.683 5.058 4.320 0.092 0.000 0.270 79 A C -0.616 176.772 177.584 -0.328 0.000 1.121 79 A CA -0.183 51.715 52.037 -0.233 0.000 0.800 79 A CB 1.227 20.112 19.000 -0.191 0.000 1.052 79 A HN 0.384 nan 8.150 nan 0.000 0.493 80 V N 3.528 123.253 119.914 -0.313 0.000 2.483 80 V HA 0.300 4.476 4.120 0.092 0.000 0.297 80 V C -1.079 174.889 176.094 -0.209 0.000 1.027 80 V CA -0.592 61.528 62.300 -0.300 0.000 0.855 80 V CB 0.848 32.527 31.823 -0.239 0.000 0.995 80 V HN 0.760 nan 8.190 nan 0.000 0.424 81 Y N 1.987 122.267 120.300 -0.035 0.000 2.314 81 Y HA 0.421 5.032 4.550 0.101 0.000 0.334 81 Y C 1.444 177.321 175.900 -0.039 0.000 1.266 81 Y CA -0.867 57.229 58.100 -0.007 0.000 1.391 81 Y CB 0.409 38.908 38.460 0.065 0.000 1.306 81 Y HN 0.770 nan 8.280 nan 0.000 0.558 82 T N -2.296 112.361 114.554 0.171 0.000 2.898 82 T HA 0.077 4.482 4.350 0.092 0.000 0.301 82 T C 1.033 175.788 174.700 0.092 0.000 1.049 82 T CA -0.512 61.639 62.100 0.085 0.000 1.095 82 T CB 0.886 69.800 68.868 0.077 0.000 0.976 82 T HN 0.831 nan 8.240 nan 0.000 0.539 83 E N 0.558 120.789 120.200 0.052 0.000 2.150 83 E HA -0.173 4.232 4.350 0.092 0.000 0.193 83 E C 1.260 177.907 176.600 0.080 0.000 0.985 83 E CA 1.093 57.522 56.400 0.049 0.000 0.814 83 E CB -0.001 29.711 29.700 0.020 0.000 0.752 83 E HN 0.693 nan 8.360 nan 0.000 0.466 84 D N -0.108 120.337 120.400 0.075 0.000 2.178 84 D HA -0.120 4.576 4.640 0.092 0.000 0.202 84 D C 2.047 178.397 176.300 0.082 0.000 0.974 84 D CA 1.468 55.513 54.000 0.074 0.000 0.841 84 D CB -0.043 40.795 40.800 0.063 0.000 0.953 84 D HN 0.213 nan 8.370 nan 0.000 0.478 85 S N -1.117 114.638 115.700 0.091 0.000 2.501 85 S HA -0.083 4.442 4.470 0.092 0.000 0.220 85 S C 0.567 175.247 174.600 0.133 0.000 0.997 85 S CA -0.101 58.159 58.200 0.099 0.000 0.919 85 S CB 0.091 63.340 63.200 0.081 0.000 0.778 85 S HN 0.127 nan 8.310 nan 0.000 0.523 86 Y N 2.713 122.976 120.300 -0.062 0.000 2.592 86 Y HA 0.542 5.150 4.550 0.096 0.000 0.354 86 Y C -3.161 172.708 175.900 -0.053 0.000 1.063 86 Y CA -3.512 54.480 58.100 -0.182 0.000 1.205 86 Y CB 0.736 38.939 38.460 -0.429 0.000 1.106 86 Y HN 0.090 nan 8.280 nan 0.000 0.649 87 P HA 0.031 nan 4.420 nan 0.000 0.272 87 P C -0.028 177.379 177.300 0.178 0.000 1.230 87 P CA 0.225 63.428 63.100 0.171 0.000 0.788 87 P CB 1.101 32.885 31.700 0.140 0.000 0.949 88 Y N 1.771 122.083 120.300 0.020 0.000 2.555 88 Y HA -0.023 4.581 4.550 0.090 0.000 0.447 88 Y C 1.594 177.515 175.900 0.036 0.000 1.389 88 Y CA 0.960 59.061 58.100 0.002 0.000 2.017 88 Y CB 0.162 38.651 38.460 0.048 0.000 1.787 88 Y HN 0.541 nan 8.280 nan 0.000 0.655 89 E N -1.687 118.506 120.200 -0.011 0.000 4.233 89 E HA -0.184 4.221 4.350 0.092 0.000 0.400 89 E C 0.816 177.410 176.600 -0.010 0.000 0.563 89 E CA 1.216 57.611 56.400 -0.009 0.000 1.422 89 E CB -1.886 27.805 29.700 -0.015 0.000 1.876 89 E HN 1.195 nan 8.360 nan 0.000 0.364 90 G N 0.627 109.419 108.800 -0.013 0.000 2.192 90 G HA2 -0.214 3.801 3.960 0.092 0.000 0.193 90 G HA3 -0.214 3.801 3.960 0.092 0.000 0.193 90 G C 0.247 175.141 174.900 -0.010 0.000 0.999 90 G CA 0.247 45.346 45.100 -0.001 0.000 0.659 90 G HN 0.476 nan 8.290 nan 0.000 0.503 91 I N -1.246 119.305 120.570 -0.031 0.000 2.693 91 I HA 0.856 5.082 4.170 0.092 0.000 0.303 91 I C -0.053 176.032 176.117 -0.054 0.000 1.025 91 I CA -1.293 59.989 61.300 -0.030 0.000 1.086 91 I CB 2.336 40.321 38.000 -0.026 0.000 1.268 91 I HN -0.059 nan 8.210 nan 0.000 0.440 92 S N 4.638 120.315 115.700 -0.038 0.000 2.423 92 S HA 0.487 5.012 4.470 0.092 0.000 0.317 92 S C -2.248 172.334 174.600 -0.030 0.000 1.065 92 S CA -0.961 57.209 58.200 -0.049 0.000 1.111 92 S CB 0.122 63.308 63.200 -0.024 0.000 0.968 92 S HN 0.533 nan 8.310 nan 0.000 0.474 93 P HA 0.214 nan 4.420 nan 0.000 0.269 93 P C -2.499 174.821 177.300 0.034 0.000 1.217 93 P CA -0.998 62.106 63.100 0.007 0.000 0.783 93 P CB -0.537 31.174 31.700 0.018 0.000 0.898 94 P HA -0.061 nan 4.420 nan 0.000 0.267 94 P C -0.184 177.182 177.300 0.109 0.000 1.201 94 P CA -0.148 62.987 63.100 0.058 0.000 0.775 94 P CB 0.216 31.942 31.700 0.044 0.000 0.854 95 c N 3.315 121.990 118.600 0.124 0.000 2.632 95 c HA 0.374 5.000 4.570 0.092 0.000 0.415 95 c C 0.463 174.667 174.090 0.190 0.000 1.332 95 c CA 0.228 56.683 56.329 0.209 0.000 1.874 95 c CB -1.388 41.235 42.510 0.190 0.000 2.596 95 c HN 0.724 nan 8.230 nan 0.000 0.590 96 T N 2.246 116.931 114.554 0.219 0.000 2.779 96 T HA 0.411 4.816 4.350 0.092 0.000 0.280 96 T C 0.714 175.508 174.700 0.158 0.000 0.987 96 T CA -0.090 62.065 62.100 0.091 0.000 0.966 96 T CB 1.336 70.172 68.868 -0.053 0.000 0.933 96 T HN 0.793 nan 8.240 nan 0.000 0.442 97 T N -0.086 114.534 114.554 0.110 0.000 3.129 97 T HA 0.261 4.666 4.350 0.092 0.000 0.251 97 T C 0.961 175.686 174.700 0.041 0.000 1.117 97 T CA 0.122 62.320 62.100 0.164 0.000 1.034 97 T CB -0.307 68.646 68.868 0.141 0.000 0.968 97 T HN 0.878 nan 8.240 nan 0.000 0.526 98 S N -0.688 114.910 115.700 -0.170 0.000 2.732 98 S HA 0.649 5.175 4.470 0.092 0.000 0.293 98 S C 0.769 174.957 174.600 -0.686 0.000 1.159 98 S CA -0.193 57.828 58.200 -0.298 0.000 0.847 98 S CB 1.230 64.327 63.200 -0.172 0.000 1.169 98 S HN 1.053 nan 8.310 nan 0.000 0.501 99 G N 0.707 109.176 108.800 -0.552 0.000 2.147 99 G HA2 -0.080 3.935 3.960 0.092 0.000 0.244 99 G HA3 -0.080 3.935 3.960 0.092 0.000 0.244 99 G C -0.203 174.262 174.900 -0.725 0.000 1.005 99 G CA 0.447 45.202 45.100 -0.576 0.000 0.713 99 G HN 1.003 nan 8.290 nan 0.000 0.515 100 H N -0.860 117.986 119.070 -0.373 0.000 2.894 100 H HA 0.706 5.319 4.556 0.094 0.000 0.368 100 H C -0.315 174.839 175.328 -0.290 0.000 1.181 100 H CA -0.013 55.755 56.048 -0.467 0.000 1.146 100 H CB 1.616 30.742 29.762 -1.059 0.000 1.839 100 H HN 0.132 nan 8.280 nan 0.000 0.557 101 T N 1.337 115.887 114.554 -0.007 0.000 2.855 101 T HA 0.307 4.713 4.350 0.092 0.000 0.281 101 T C 0.212 175.023 174.700 0.185 0.000 1.007 101 T CA -0.683 61.457 62.100 0.066 0.000 1.009 101 T CB 1.692 70.592 68.868 0.054 0.000 0.983 101 T HN 0.172 nan 8.240 nan 0.000 0.455 102 V N 2.837 122.857 119.914 0.177 0.000 2.555 102 V HA 0.565 4.741 4.120 0.092 0.000 0.286 102 V C 0.988 177.096 176.094 0.024 0.000 1.044 102 V CA -0.107 62.281 62.300 0.147 0.000 1.026 102 V CB 0.964 32.832 31.823 0.076 0.000 0.981 102 V HN 1.052 nan 8.190 nan 0.000 0.480 106 T N -0.936 113.160 114.554 -0.763 0.000 2.903 106 T HA 0.813 5.218 4.350 0.092 0.000 0.299 106 T C -0.304 174.350 174.700 -0.076 0.000 1.093 106 T CA -0.023 61.923 62.100 -0.257 0.000 1.002 106 T CB 1.228 70.037 68.868 -0.098 0.000 1.127 106 T HN 1.919 nan 8.240 nan 0.000 0.488 107 I N -1.310 119.239 120.570 -0.036 0.000 3.042 107 I HA 0.757 4.983 4.170 0.092 0.000 0.310 107 I C 0.613 176.740 176.117 0.016 0.000 1.117 107 I CA -1.159 60.153 61.300 0.021 0.000 1.003 107 I CB 2.484 40.485 38.000 0.002 0.000 1.228 107 I HN 0.804 nan 8.210 nan 0.000 0.443 108 T N -1.060 113.510 114.554 0.026 0.000 2.975 108 T HA 0.677 5.082 4.350 0.092 0.000 0.257 108 T C 0.598 175.312 174.700 0.024 0.000 1.003 108 T CA 0.224 62.337 62.100 0.021 0.000 0.932 108 T CB 0.326 69.210 68.868 0.027 0.000 1.087 108 T HN 1.273 nan 8.240 nan 0.000 0.512 109 G N 0.747 109.564 108.800 0.027 0.000 2.364 109 G HA2 0.501 4.516 3.960 0.092 0.000 0.286 109 G HA3 0.501 4.516 3.960 0.092 0.000 0.286 109 G C -1.898 173.031 174.900 0.048 0.000 1.241 109 G CA -0.404 44.728 45.100 0.053 0.000 0.887 109 G HN 0.860 nan 8.290 nan 0.000 0.484 110 H N -1.888 117.125 119.070 -0.094 0.000 3.042 110 H HA 0.701 5.567 4.556 0.516 0.000 0.346 110 H C -1.459 173.810 175.328 -0.099 0.000 1.294 110 H CA -0.380 55.552 56.048 -0.194 0.000 1.141 110 H CB 1.281 30.907 29.762 -0.226 0.000 1.872 110 H HN 1.408 nan 8.280 nan 0.000 0.541 111 V N -0.783 118.990 119.914 -0.235 0.000 2.823 111 V HA 0.623 4.798 4.120 0.092 0.000 0.312 111 V C -0.346 175.636 176.094 -0.187 0.000 1.072 111 V CA -0.989 61.163 62.300 -0.247 0.000 0.937 111 V CB 2.144 33.882 31.823 -0.142 0.000 1.013 111 V HN 0.832 nan 8.190 nan 0.000 0.430 112 E N 3.310 123.413 120.200 -0.160 0.000 2.151 112 E HA 0.613 5.018 4.350 0.092 0.000 0.275 112 E C -1.047 175.459 176.600 -0.157 0.000 0.936 112 E CA -0.642 55.702 56.400 -0.093 0.000 0.777 112 E CB 2.276 31.964 29.700 -0.020 0.000 1.108 112 E HN 0.611 nan 8.360 nan 0.000 0.401 113 L N 3.563 124.664 121.223 -0.204 0.000 2.421 113 L HA 0.425 4.820 4.340 0.092 0.000 0.263 113 L C -1.966 174.839 176.870 -0.109 0.000 1.122 113 L CA -2.177 52.528 54.840 -0.226 0.000 0.804 113 L CB 0.109 41.967 42.059 -0.335 0.000 1.150 113 L HN 0.272 nan 8.230 nan 0.000 0.457 114 P HA -0.003 nan 4.420 nan 0.000 0.268 114 P C -0.943 176.349 177.300 -0.014 0.000 1.208 114 P CA -0.081 63.006 63.100 -0.021 0.000 0.777 114 P CB 0.304 32.009 31.700 0.007 0.000 0.875 115 Q N 1.291 121.089 119.800 -0.002 0.000 3.247 115 Q HA 0.162 4.557 4.340 0.092 0.000 0.326 115 Q C -0.447 175.569 176.000 0.027 0.000 1.402 115 Q CA 0.237 56.043 55.803 0.005 0.000 0.994 115 Q CB -0.133 28.607 28.738 0.003 0.000 1.647 115 Q HN 0.334 nan 8.270 nan 0.000 0.523 116 D N 0.147 120.573 120.400 0.042 0.000 2.890 116 D HA 0.059 4.754 4.640 0.092 0.000 0.233 116 D C 0.069 176.435 176.300 0.111 0.000 1.306 116 D CA -0.223 53.817 54.000 0.067 0.000 0.929 116 D CB 1.343 42.175 40.800 0.053 0.000 1.512 116 D HN 0.160 nan 8.370 nan 0.000 0.568 117 E N 1.745 122.041 120.200 0.160 0.000 2.153 117 E HA -0.136 4.269 4.350 0.092 0.000 0.194 117 E C 1.732 178.463 176.600 0.218 0.000 0.988 117 E CA 1.137 57.718 56.400 0.302 0.000 0.811 117 E CB 0.255 30.168 29.700 0.354 0.000 0.746 117 E HN 0.545 nan 8.360 nan 0.000 0.466 118 A N 1.124 123.997 122.820 0.089 0.000 1.898 118 A HA -0.214 4.162 4.320 0.092 0.000 0.216 118 A C 2.021 179.640 177.584 0.059 0.000 1.181 118 A CA 1.158 53.205 52.037 0.016 0.000 0.620 118 A CB -0.292 18.709 19.000 0.001 0.000 0.819 118 A HN 0.157 nan 8.150 nan 0.000 0.442 119 Q N -0.635 119.220 119.800 0.092 0.000 2.119 119 Q HA -0.026 4.369 4.340 0.092 0.000 0.201 119 Q C 1.964 178.068 176.000 0.174 0.000 0.972 119 Q CA 1.243 57.114 55.803 0.115 0.000 0.847 119 Q CB -0.237 28.554 28.738 0.088 0.000 0.903 119 Q HN 0.728 nan 8.270 nan 0.000 0.433 120 I N 0.537 121.220 120.570 0.188 0.000 2.252 120 I HA -0.236 3.990 4.170 0.092 0.000 0.245 120 I C 2.372 178.715 176.117 0.377 0.000 1.102 120 I CA 0.831 62.269 61.300 0.230 0.000 1.385 120 I CB -0.298 37.789 38.000 0.145 0.000 1.064 120 I HN 0.141 nan 8.210 nan 0.000 0.414 121 A N 0.738 123.776 122.820 0.363 0.000 1.933 121 A HA -0.144 4.231 4.320 0.092 0.000 0.218 121 A C 2.541 180.239 177.584 0.189 0.000 1.175 121 A CA 1.725 53.858 52.037 0.161 0.000 0.628 121 A CB -0.755 17.929 19.000 -0.527 0.000 0.814 121 A HN 0.420 nan 8.150 nan 0.000 0.444 122 A N -1.597 121.321 122.820 0.163 0.000 1.902 122 A HA -0.182 4.194 4.320 0.092 0.000 0.217 122 A C 2.017 179.757 177.584 0.261 0.000 1.181 122 A CA 1.525 53.670 52.037 0.179 0.000 0.623 122 A CB -0.842 18.240 19.000 0.138 0.000 0.818 122 A HN 0.837 nan 8.150 nan 0.000 0.443 123 W N 0.072 121.456 121.300 0.139 0.000 2.407 123 W HA -0.057 4.684 4.660 0.135 0.000 0.305 123 W C 1.927 178.564 176.519 0.197 0.000 1.196 123 W CA 1.483 58.909 57.345 0.134 0.000 1.311 123 W CB -0.235 29.283 29.460 0.097 0.000 1.135 123 W HN 0.295 nan 8.180 nan 0.000 0.514 124 L N 1.177 122.799 121.223 0.665 0.000 2.042 124 L HA -0.196 4.200 4.340 0.092 0.000 0.210 124 L C 2.480 179.734 176.870 0.641 0.000 1.076 124 L CA 2.377 57.608 54.840 0.652 0.000 0.749 124 L CB -0.924 41.551 42.059 0.694 0.000 0.893 124 L HN 0.073 nan 8.230 nan 0.000 0.432 125 A N -1.299 121.855 122.820 0.556 0.000 1.978 125 A HA -0.161 4.214 4.320 0.092 0.000 0.220 125 A C 2.127 179.942 177.584 0.385 0.000 1.170 125 A CA 2.209 54.517 52.037 0.452 0.000 0.636 125 A CB -0.655 18.558 19.000 0.355 0.000 0.810 125 A HN 0.376 nan 8.150 nan 0.000 0.448 126 V N -0.821 119.230 119.914 0.229 0.000 2.690 126 V HA -0.053 4.122 4.120 0.092 0.000 0.240 126 V C 1.648 177.728 176.094 -0.024 0.000 1.078 126 V CA 1.676 64.034 62.300 0.097 0.000 1.102 126 V CB -0.527 31.263 31.823 -0.055 0.000 0.800 126 V HN 0.601 nan 8.190 nan 0.000 0.479 127 N N -0.165 118.331 118.700 -0.340 0.000 2.373 127 N HA 0.408 5.203 4.740 0.092 0.000 0.181 127 N C 0.628 175.830 175.510 -0.513 0.000 1.082 127 N CA 0.739 53.397 53.050 -0.653 0.000 0.885 127 N CB 0.840 38.334 38.487 -1.655 0.000 0.977 127 N HN 0.541 nan 8.380 nan 0.000 0.462 128 G N 0.368 108.943 108.800 -0.374 0.000 2.566 128 G HA2 -0.156 3.860 3.960 0.092 0.000 0.599 128 G HA3 -0.156 3.860 3.960 0.092 0.000 0.599 128 G C -2.905 171.890 174.900 -0.176 0.000 1.292 128 G CA -1.286 43.309 45.100 -0.842 0.000 0.922 128 G HN -0.126 nan 8.290 nan 0.000 0.514 129 P HA 0.378 nan 4.420 nan 0.000 0.265 129 P C -0.076 177.324 177.300 0.166 0.000 1.187 129 P CA -0.180 62.974 63.100 0.091 0.000 0.766 129 P CB 0.916 32.660 31.700 0.073 0.000 0.820 130 V N 2.458 122.464 119.914 0.153 0.000 2.555 130 V HA 0.595 4.770 4.120 0.092 0.000 0.302 130 V C 0.214 176.330 176.094 0.036 0.000 1.038 130 V CA -0.951 61.388 62.300 0.065 0.000 0.887 130 V CB 1.708 33.533 31.823 0.003 0.000 0.991 130 V HN 0.589 nan 8.190 nan 0.000 0.434 131 A N 4.445 127.294 122.820 0.050 0.000 2.362 131 A HA 0.741 5.116 4.320 0.092 0.000 0.276 131 A C -0.205 177.368 177.584 -0.019 0.000 1.153 131 A CA -0.214 51.853 52.037 0.049 0.000 0.813 131 A CB 0.490 19.583 19.000 0.155 0.000 1.081 131 A HN 1.395 nan 8.150 nan 0.000 0.507 132 V N -0.932 118.944 119.914 -0.063 0.000 3.102 132 V HA 0.979 5.154 4.120 0.092 0.000 0.312 132 V C -0.036 175.990 176.094 -0.113 0.000 1.135 132 V CA -0.530 61.711 62.300 -0.097 0.000 1.022 132 V CB 1.411 33.148 31.823 -0.144 0.000 1.056 132 V HN 1.639 nan 8.190 nan 0.000 0.436 133 A N 1.436 124.189 122.820 -0.112 0.000 2.350 133 A HA 0.999 5.374 4.320 0.092 0.000 0.324 133 A C -0.344 177.163 177.584 -0.128 0.000 1.118 133 A CA -0.148 51.812 52.037 -0.128 0.000 0.783 133 A CB 1.617 20.557 19.000 -0.100 0.000 1.236 133 A HN 2.310 nan 8.150 nan 0.000 0.457 134 V N -1.121 118.688 119.914 -0.174 0.000 3.158 134 V HA 0.699 4.875 4.120 0.092 0.000 0.311 134 V C -0.896 175.059 176.094 -0.232 0.000 1.181 134 V CA -0.938 61.249 62.300 -0.188 0.000 1.054 134 V CB 1.937 33.611 31.823 -0.250 0.000 1.085 134 V HN 0.767 nan 8.190 nan 0.000 0.446 135 D N 1.361 121.635 120.400 -0.211 0.000 2.347 135 D HA 0.677 5.373 4.640 0.092 0.000 0.235 135 D C 0.130 176.172 176.300 -0.429 0.000 1.149 135 D CA 0.388 54.264 54.000 -0.207 0.000 0.850 135 D CB 1.212 41.959 40.800 -0.088 0.000 1.061 135 D HN 1.093 nan 8.370 nan 0.000 0.487 140 S N 0.325 116.172 115.700 0.244 0.000 2.593 140 S HA 0.075 4.601 4.470 0.092 0.000 0.217 140 S C 0.850 175.770 174.600 0.532 0.000 0.966 140 S CA -0.103 58.297 58.200 0.335 0.000 0.914 140 S CB -0.473 62.909 63.200 0.304 0.000 0.776 140 S HN 0.565 nan 8.310 nan 0.000 0.523 141 W N 1.360 122.819 121.300 0.265 0.000 2.595 141 W HA 0.349 5.065 4.660 0.093 0.000 0.257 141 W C 1.854 178.771 176.519 0.663 0.000 1.267 141 W CA -0.450 57.175 57.345 0.466 0.000 1.300 141 W CB -0.704 28.982 29.460 0.377 0.000 1.120 141 W HN 0.350 nan 8.180 nan 0.000 0.618 142 M N -0.076 119.884 119.600 0.600 0.000 2.476 142 M HA -0.089 4.446 4.480 0.092 0.000 0.262 142 M C 1.850 178.362 176.300 0.354 0.000 1.079 142 M CA 1.567 57.117 55.300 0.417 0.000 1.104 142 M CB -0.457 32.240 32.600 0.161 0.000 1.409 142 M HN -0.028 nan 8.290 nan 0.000 0.467 143 T N -3.182 111.564 114.554 0.320 0.000 3.086 143 T HA 0.053 4.458 4.350 0.092 0.000 0.250 143 T C 0.210 175.009 174.700 0.166 0.000 1.074 143 T CA -0.369 61.850 62.100 0.198 0.000 0.988 143 T CB -0.619 68.340 68.868 0.151 0.000 0.988 143 T HN 0.276 nan 8.240 nan 0.000 0.530 144 Y N 3.718 124.080 120.300 0.104 0.000 2.537 144 Y HA 0.334 4.941 4.550 0.096 0.000 0.339 144 Y C 1.248 176.990 175.900 -0.264 0.000 1.066 144 Y CA -0.228 57.810 58.100 -0.103 0.000 1.357 144 Y CB 0.764 39.107 38.460 -0.195 0.000 1.175 144 Y HN 0.246 nan 8.280 nan 0.000 0.525 145 T N 1.856 115.958 114.554 -0.753 0.000 3.054 145 T HA 0.605 5.010 4.350 0.092 0.000 0.255 145 T C 0.560 174.744 174.700 -0.860 0.000 1.035 145 T CA 0.124 61.829 62.100 -0.659 0.000 0.941 145 T CB -0.305 68.361 68.868 -0.337 0.000 1.026 145 T HN 1.164 nan 8.240 nan 0.000 0.533 146 G N -0.751 107.164 108.800 -1.476 0.000 2.347 146 G HA2 0.484 4.499 3.960 0.092 0.000 0.477 146 G HA3 0.484 4.499 3.960 0.092 0.000 0.477 146 G C -0.024 174.553 174.900 -0.538 0.000 1.349 146 G CA -0.277 44.301 45.100 -0.869 0.000 1.000 146 G HN 1.616 nan 8.290 nan 0.000 0.605 147 G N -2.341 106.321 108.800 -0.230 0.000 2.760 147 G HA2 0.259 4.274 3.960 0.092 0.000 0.246 147 G HA3 0.259 4.274 3.960 0.092 0.000 0.246 147 G C -0.158 174.725 174.900 -0.028 0.000 1.359 147 G CA 0.303 45.327 45.100 -0.126 0.000 0.861 147 G HN 1.930 nan 8.290 nan 0.000 0.541 148 V N 1.865 121.745 119.914 -0.056 0.000 2.385 148 V HA 0.498 4.674 4.120 0.092 0.000 0.269 148 V C 1.212 177.345 176.094 0.064 0.000 1.043 148 V CA 0.420 62.701 62.300 -0.032 0.000 0.906 148 V CB 0.990 32.784 31.823 -0.048 0.000 0.995 148 V HN 0.857 nan 8.190 nan 0.000 0.467 152 S N -0.105 115.658 115.700 0.106 0.000 2.546 152 S HA 0.721 5.247 4.470 0.092 0.000 0.272 152 S C -1.491 173.190 174.600 0.134 0.000 1.140 152 S CA -0.454 57.811 58.200 0.107 0.000 0.920 152 S CB 1.786 65.038 63.200 0.088 0.000 1.083 152 S HN 0.766 nan 8.310 nan 0.000 0.476 153 c N 4.577 123.264 118.600 0.146 0.000 2.686 153 c HA 0.676 5.301 4.570 0.092 0.000 0.318 153 c C -0.555 173.625 174.090 0.150 0.000 1.160 153 c CA -0.348 56.093 56.329 0.187 0.000 1.396 153 c CB 0.691 43.345 42.510 0.240 0.000 1.924 153 c HN 0.781 nan 8.230 nan 0.000 0.471 154 V N 5.630 125.630 119.914 0.144 0.000 2.540 154 V HA 0.268 4.443 4.120 0.092 0.000 0.297 154 V C 0.495 176.637 176.094 0.080 0.000 1.024 154 V CA 0.891 63.250 62.300 0.098 0.000 1.105 154 V CB 1.189 33.065 31.823 0.089 0.000 0.938 154 V HN 0.941 nan 8.190 nan 0.000 0.482 155 S N 4.846 120.582 115.700 0.061 0.000 2.745 155 S HA 0.286 4.811 4.470 0.092 0.000 0.283 155 S C -0.393 174.223 174.600 0.027 0.000 1.170 155 S CA -0.548 57.679 58.200 0.046 0.000 1.119 155 S CB 1.074 64.311 63.200 0.062 0.000 1.035 155 S HN 0.814 nan 8.310 nan 0.000 0.483 156 Q N 3.836 123.625 119.800 -0.018 0.000 2.304 156 Q HA 0.313 4.708 4.340 0.092 0.000 0.260 156 Q C -0.678 175.295 176.000 -0.045 0.000 0.965 156 Q CA -0.342 55.445 55.803 -0.027 0.000 0.898 156 Q CB 0.471 29.194 28.738 -0.025 0.000 1.196 156 Q HN 0.610 nan 8.270 nan 0.000 0.402 157 L N 4.535 125.729 121.223 -0.048 0.000 2.499 157 L HA -0.023 4.372 4.340 0.092 0.000 0.273 157 L C 0.500 177.333 176.870 -0.062 0.000 1.195 157 L CA 0.283 55.084 54.840 -0.066 0.000 0.882 157 L CB 0.159 42.181 42.059 -0.061 0.000 1.133 157 L HN 0.834 nan 8.230 nan 0.000 0.483 158 D N -0.714 119.644 120.400 -0.070 0.000 2.460 158 D HA 0.047 4.742 4.640 0.092 0.000 0.263 158 D C 0.004 176.315 176.300 0.018 0.000 1.209 158 D CA -0.158 53.821 54.000 -0.035 0.000 0.818 158 D CB 0.176 40.953 40.800 -0.039 0.000 1.239 158 D HN 0.471 nan 8.370 nan 0.000 0.530 159 H N 0.073 119.033 119.070 -0.184 0.000 2.934 159 H HA 0.634 5.250 4.556 0.101 0.000 0.340 159 H C -0.366 174.834 175.328 -0.213 0.000 1.008 159 H CA -0.473 55.448 56.048 -0.213 0.000 1.317 159 H CB 1.841 31.385 29.762 -0.364 0.000 1.670 159 H HN 0.083 nan 8.280 nan 0.000 0.516 160 G N 3.101 111.633 108.800 -0.446 0.000 2.395 160 G HA2 0.543 4.559 3.960 0.092 0.000 0.283 160 G HA3 0.543 4.559 3.960 0.092 0.000 0.283 160 G C -0.621 173.960 174.900 -0.533 0.000 1.178 160 G CA 0.153 45.037 45.100 -0.361 0.000 0.837 160 G HN 0.715 nan 8.290 nan 0.000 0.518 161 V N -0.031 119.697 119.914 -0.311 0.000 3.080 161 V HA 0.696 4.872 4.120 0.092 0.000 0.311 161 V C -0.851 175.189 176.094 -0.091 0.000 1.389 161 V CA -1.288 60.882 62.300 -0.218 0.000 1.049 161 V CB 1.755 33.510 31.823 -0.113 0.000 1.078 161 V HN 0.667 nan 8.190 nan 0.000 0.468 162 L N 1.446 122.652 121.223 -0.027 0.000 2.376 162 L HA 0.563 4.959 4.340 0.092 0.000 0.275 162 L C -1.160 175.760 176.870 0.084 0.000 0.987 162 L CA -0.646 54.212 54.840 0.030 0.000 0.828 162 L CB 1.688 43.778 42.059 0.051 0.000 1.249 162 L HN 0.676 nan 8.230 nan 0.000 0.409 163 L N 5.354 126.622 121.223 0.076 0.000 2.313 163 L HA 0.181 4.576 4.340 0.092 0.000 0.282 163 L C 0.931 177.953 176.870 0.254 0.000 1.092 163 L CA -0.186 54.727 54.840 0.122 0.000 0.831 163 L CB 1.539 43.585 42.059 -0.021 0.000 1.159 163 L HN 0.605 nan 8.230 nan 0.000 0.442 164 V N 0.046 120.171 119.914 0.352 0.000 3.477 164 V HA 0.649 4.825 4.120 0.092 0.000 0.297 164 V C 0.493 176.891 176.094 0.507 0.000 1.433 164 V CA 0.433 62.987 62.300 0.424 0.000 1.052 164 V CB 0.165 32.224 31.823 0.394 0.000 0.895 164 V HN 0.825 nan 8.190 nan 0.000 0.438 165 G N 0.042 109.141 108.800 0.497 0.000 2.320 165 G HA2 0.533 4.548 3.960 0.092 0.000 0.296 165 G HA3 0.533 4.548 3.960 0.092 0.000 0.296 165 G C -1.753 173.447 174.900 0.500 0.000 1.306 165 G CA -0.113 45.219 45.100 0.387 0.000 0.836 165 G HN 1.109 nan 8.290 nan 0.000 0.517 166 Y N -3.192 117.199 120.300 0.151 0.000 2.592 166 Y HA 0.700 5.304 4.550 0.090 0.000 0.334 166 Y C 1.201 176.927 175.900 -0.289 0.000 1.136 166 Y CA -0.203 57.848 58.100 -0.083 0.000 1.042 166 Y CB 1.069 39.337 38.460 -0.320 0.000 1.325 166 Y HN 1.766 nan 8.280 nan 0.000 0.457 167 A N 1.066 123.926 122.820 0.067 0.000 2.000 167 A HA -0.223 4.152 4.320 0.092 0.000 0.235 167 A C 0.568 178.182 177.584 0.050 0.000 1.669 167 A CA 2.547 54.612 52.037 0.047 0.000 0.728 167 A CB -1.297 17.731 19.000 0.046 0.000 0.836 167 A HN 0.774 nan 8.150 nan 0.000 0.534 168 V N 0.657 120.624 119.914 0.088 0.000 2.407 168 V HA 0.365 4.541 4.120 0.092 0.000 0.291 168 V C -2.541 173.620 176.094 0.112 0.000 1.018 168 V CA -1.763 60.589 62.300 0.087 0.000 0.842 168 V CB 1.631 33.515 31.823 0.102 0.000 0.996 168 V HN 0.143 nan 8.190 nan 0.000 0.426 169 P HA 0.143 nan 4.420 nan 0.000 0.264 169 P C -1.342 175.943 177.300 -0.024 0.000 1.183 169 P CA 0.426 63.471 63.100 -0.093 0.000 0.763 169 P CB 0.042 31.660 31.700 -0.138 0.000 0.807 170 Y N -0.281 119.979 120.300 -0.065 0.000 2.609 170 Y HA 0.727 5.332 4.550 0.091 0.000 0.342 170 Y C -1.184 174.714 175.900 -0.004 0.000 1.058 170 Y CA -1.673 56.414 58.100 -0.021 0.000 1.055 170 Y CB 0.751 39.245 38.460 0.057 0.000 1.292 170 Y HN 0.311 nan 8.280 nan 0.000 0.476 171 W N 1.779 123.300 121.300 0.367 0.000 2.516 171 W HA 0.748 5.472 4.660 0.107 0.000 0.343 171 W C -0.972 175.766 176.519 0.365 0.000 1.094 171 W CA -0.772 56.763 57.345 0.315 0.000 1.250 171 W CB 1.647 31.248 29.460 0.234 0.000 1.308 171 W HN 0.346 nan 8.180 nan 0.000 0.588 172 I N 3.721 124.660 120.570 0.615 0.000 2.389 172 I HA 0.380 4.605 4.170 0.092 0.000 0.288 172 I C -0.547 175.812 176.117 0.403 0.000 0.999 172 I CA -0.662 60.901 61.300 0.439 0.000 1.129 172 I CB 0.853 39.068 38.000 0.359 0.000 1.288 172 I HN 0.139 nan 8.210 nan 0.000 0.444 173 I N 6.084 126.859 120.570 0.342 0.000 2.436 173 I HA 0.313 4.539 4.170 0.092 0.000 0.289 173 I C -0.107 176.128 176.117 0.197 0.000 1.010 173 I CA -0.798 60.656 61.300 0.256 0.000 1.098 173 I CB 2.022 40.133 38.000 0.185 0.000 1.266 173 I HN 0.496 nan 8.210 nan 0.000 0.434 174 K N 4.953 125.401 120.400 0.079 0.000 2.297 174 K HA 0.218 4.594 4.320 0.092 0.000 0.286 174 K C -0.577 175.891 176.600 -0.220 0.000 1.053 174 K CA -0.188 55.908 56.287 -0.318 0.000 0.940 174 K CB 0.650 33.072 32.500 -0.129 0.000 1.019 174 K HN 0.507 nan 8.250 nan 0.000 0.475 175 N N 0.684 119.211 118.700 -0.288 0.000 2.525 175 N HA 0.224 5.019 4.740 0.092 0.000 0.288 175 N C -0.847 174.461 175.510 -0.335 0.000 1.242 175 N CA -0.648 52.216 53.050 -0.310 0.000 0.905 175 N CB 1.655 39.873 38.487 -0.448 0.000 1.258 175 N HN 0.464 nan 8.380 nan 0.000 0.551 176 S N -0.255 115.168 115.700 -0.461 0.000 2.525 176 S HA 0.283 4.808 4.470 0.092 0.000 0.242 176 S C -0.633 173.843 174.600 -0.206 0.000 1.164 176 S CA -0.648 57.306 58.200 -0.409 0.000 1.154 176 S CB -0.522 62.277 63.200 -0.668 0.000 0.875 176 S HN 0.515 nan 8.310 nan 0.000 0.482 177 W N 3.547 124.689 121.300 -0.264 0.000 2.616 177 W HA 0.381 5.099 4.660 0.097 0.000 0.419 177 W C 0.902 177.386 176.519 -0.057 0.000 0.835 177 W CA -0.388 56.820 57.345 -0.229 0.000 2.483 177 W CB -1.278 27.933 29.460 -0.415 0.000 1.289 177 W HN 0.695 nan 8.180 nan 0.000 0.755 178 T N -3.088 111.542 114.554 0.126 0.000 0.541 178 T HA -0.295 4.110 4.350 0.092 0.000 0.774 178 T C 1.101 175.906 174.700 0.175 0.000 0.992 178 T CA 1.277 63.445 62.100 0.114 0.000 4.077 178 T CB -0.714 68.215 68.868 0.101 0.000 2.303 178 T HN 0.309 nan 8.240 nan 0.000 0.398 179 T N -1.283 113.354 114.554 0.139 0.000 3.072 179 T HA 0.026 4.432 4.350 0.092 0.000 0.266 179 T C 1.684 176.479 174.700 0.158 0.000 1.127 179 T CA 1.295 63.485 62.100 0.150 0.000 1.107 179 T CB -0.104 68.833 68.868 0.114 0.000 0.910 179 T HN 0.693 nan 8.240 nan 0.000 0.513 180 Q N -0.440 119.458 119.800 0.164 0.000 2.472 180 Q HA 0.152 4.547 4.340 0.092 0.000 0.208 180 Q C 0.112 176.234 176.000 0.203 0.000 0.958 180 Q CA 0.207 56.096 55.803 0.144 0.000 0.932 180 Q CB -0.056 28.753 28.738 0.117 0.000 1.007 180 Q HN 0.822 nan 8.270 nan 0.000 0.508 181 W N 0.528 121.893 121.300 0.108 0.000 2.512 181 W HA 0.445 5.161 4.660 0.094 0.000 0.335 181 W C 0.903 177.514 176.519 0.154 0.000 1.088 181 W CA 0.720 58.159 57.345 0.157 0.000 1.236 181 W CB 0.683 30.312 29.460 0.281 0.000 1.307 181 W HN 0.333 nan 8.180 nan 0.000 0.567 182 G N 3.161 111.433 108.800 -0.880 0.000 2.582 182 G HA2 -0.333 3.682 3.960 0.092 0.000 0.288 182 G HA3 -0.333 3.682 3.960 0.092 0.000 0.288 182 G C -0.371 174.365 174.900 -0.272 0.000 1.247 182 G CA 0.351 44.983 45.100 -0.781 0.000 0.972 182 G HN 0.712 nan 8.290 nan 0.000 0.557 183 E N 2.034 122.191 120.200 -0.072 0.000 2.026 183 E HA 0.392 4.797 4.350 0.092 0.000 0.253 183 E C 0.007 176.689 176.600 0.137 0.000 1.056 183 E CA 0.098 56.502 56.400 0.008 0.000 0.927 183 E CB -0.020 29.700 29.700 0.032 0.000 1.172 183 E HN 0.499 nan 8.360 nan 0.000 0.445 184 E N 0.912 121.175 120.200 0.106 0.000 2.297 184 E HA -0.293 4.112 4.350 0.092 0.000 0.228 184 E C 0.716 177.472 176.600 0.259 0.000 1.213 184 E CA 0.427 56.928 56.400 0.169 0.000 0.712 184 E CB -1.375 28.422 29.700 0.162 0.000 1.202 184 E HN 1.009 nan 8.360 nan 0.000 0.376 185 G N -1.374 107.572 108.800 0.243 0.000 2.195 185 G HA2 -0.348 3.667 3.960 0.092 0.000 0.246 185 G HA3 -0.348 3.667 3.960 0.092 0.000 0.246 185 G C -0.090 174.857 174.900 0.079 0.000 0.984 185 G CA 0.464 45.700 45.100 0.226 0.000 0.633 185 G HN 0.304 nan 8.290 nan 0.000 0.525 186 Y N -0.352 120.059 120.300 0.186 0.000 2.534 186 Y HA 0.802 5.407 4.550 0.092 0.000 0.329 186 Y C 0.538 176.444 175.900 0.011 0.000 1.154 186 Y CA -0.753 57.424 58.100 0.128 0.000 1.192 186 Y CB 1.615 40.121 38.460 0.077 0.000 1.275 186 Y HN 0.268 nan 8.280 nan 0.000 0.491 187 I N 1.251 121.853 120.570 0.054 0.000 2.686 187 I HA 0.548 4.773 4.170 0.092 0.000 0.295 187 I C -1.429 174.588 176.117 -0.167 0.000 1.114 187 I CA -0.918 60.160 61.300 -0.371 0.000 1.038 187 I CB 1.630 39.061 38.000 -0.948 0.000 1.238 187 I HN 0.614 nan 8.210 nan 0.000 0.420 188 R N 7.382 127.777 120.500 -0.175 0.000 2.387 188 R HA 0.668 5.064 4.340 0.092 0.000 0.314 188 R C -0.934 175.342 176.300 -0.039 0.000 0.958 188 R CA -0.501 55.570 56.100 -0.049 0.000 0.846 188 R CB 1.744 31.888 30.300 -0.259 0.000 1.147 188 R HN 0.586 nan 8.270 nan 0.000 0.447 189 I N -0.929 119.723 120.570 0.138 0.000 2.740 189 I HA 0.722 4.947 4.170 0.092 0.000 0.303 189 I C -0.100 176.183 176.117 0.277 0.000 1.044 189 I CA -1.421 59.978 61.300 0.165 0.000 1.064 189 I CB 2.160 40.284 38.000 0.206 0.000 1.249 189 I HN 0.567 nan 8.210 nan 0.000 0.433 190 A N 4.117 127.067 122.820 0.218 0.000 2.540 190 A HA 0.171 4.546 4.320 0.092 0.000 0.239 190 A C 0.055 177.763 177.584 0.207 0.000 1.061 190 A CA 0.061 52.214 52.037 0.194 0.000 0.758 190 A CB 0.125 19.210 19.000 0.142 0.000 0.991 190 A HN 0.842 nan 8.150 nan 0.000 0.502 191 K N 1.653 122.092 120.400 0.064 0.000 2.138 191 K HA 0.527 4.903 4.320 0.092 0.000 0.263 191 K C 0.737 177.317 176.600 -0.034 0.000 0.965 191 K CA 0.269 56.495 56.287 -0.101 0.000 0.868 191 K CB 0.756 32.859 32.500 -0.661 0.000 1.083 191 K HN 1.594 nan 8.250 nan 0.000 0.443 192 G N 1.727 110.559 108.800 0.053 0.000 2.148 192 G HA2 -0.200 3.815 3.960 0.092 0.000 0.203 192 G HA3 -0.200 3.815 3.960 0.092 0.000 0.203 192 G C -0.465 174.481 174.900 0.076 0.000 0.993 192 G CA 0.131 45.255 45.100 0.041 0.000 0.661 192 G HN 0.871 nan 8.290 nan 0.000 0.518 199 Q N 0.403 120.309 119.800 0.176 0.000 2.289 199 Q HA 0.149 4.544 4.340 0.092 0.000 0.273 199 Q C 0.757 176.865 176.000 0.180 0.000 1.029 199 Q CA 0.516 56.428 55.803 0.180 0.000 0.896 199 Q CB 0.271 29.140 28.738 0.219 0.000 1.182 199 Q HN 0.595 nan 8.270 nan 0.000 0.385 200 c N 1.375 120.071 118.600 0.160 0.000 4.326 200 c HA -0.225 4.401 4.570 0.092 0.000 0.284 200 c C 1.024 175.147 174.090 0.055 0.000 1.419 200 c CA 0.318 56.726 56.329 0.131 0.000 1.920 200 c CB -2.841 39.813 42.510 0.240 0.000 1.306 200 c HN 1.015 nan 8.230 nan 0.000 0.786 201 L N -2.825 118.432 121.223 0.057 0.000 3.843 201 L HA -0.257 4.138 4.340 0.092 0.000 0.411 201 L C 1.412 178.284 176.870 0.004 0.000 1.205 201 L CA 0.605 55.460 54.840 0.026 0.000 0.945 201 L CB -1.710 40.349 42.059 -0.000 0.000 1.929 201 L HN 0.524 nan 8.230 nan 0.000 0.934 202 V N 1.027 120.952 119.914 0.019 0.000 2.688 202 V HA -0.248 3.927 4.120 0.092 0.000 0.256 202 V C 2.400 178.440 176.094 -0.090 0.000 1.084 202 V CA 2.619 64.887 62.300 -0.054 0.000 1.103 202 V CB -0.226 31.553 31.823 -0.074 0.000 0.688 202 V HN 0.748 nan 8.190 nan 0.000 0.480 203 K N -1.367 119.019 120.400 -0.022 0.000 2.426 203 K HA 0.015 4.391 4.320 0.092 0.000 0.193 203 K C 1.506 178.089 176.600 -0.028 0.000 1.028 203 K CA 0.619 56.895 56.287 -0.019 0.000 1.047 203 K CB -0.045 32.482 32.500 0.046 0.000 0.821 203 K HN 0.346 nan 8.250 nan 0.000 0.513 204 E N 1.345 121.528 120.200 -0.029 0.000 2.152 204 E HA -0.097 4.308 4.350 0.092 0.000 0.192 204 E C 0.070 176.649 176.600 -0.035 0.000 0.983 204 E CA 1.030 57.415 56.400 -0.025 0.000 0.818 204 E CB 0.203 29.890 29.700 -0.021 0.000 0.758 204 E HN 0.331 nan 8.360 nan 0.000 0.467 205 E N -0.074 120.097 120.200 -0.049 0.000 3.626 205 E HA 0.363 4.768 4.350 0.092 0.000 0.245 205 E C -1.574 174.993 176.600 -0.054 0.000 1.236 205 E CA -0.240 56.133 56.400 -0.045 0.000 1.072 205 E CB 0.644 30.316 29.700 -0.046 0.000 1.309 205 E HN 0.069 nan 8.360 nan 0.000 0.400 206 A N 1.430 124.210 122.820 -0.068 0.000 2.292 206 A HA 0.799 5.174 4.320 0.092 0.000 0.319 206 A C -0.197 177.333 177.584 -0.091 0.000 1.206 206 A CA -0.159 51.821 52.037 -0.094 0.000 0.835 206 A CB 0.746 19.664 19.000 -0.136 0.000 1.164 206 A HN 0.492 nan 8.150 nan 0.000 0.505 207 S N 0.756 116.423 115.700 -0.054 0.000 2.656 207 S HA 0.869 5.394 4.470 0.092 0.000 0.273 207 S C -0.563 173.994 174.600 -0.073 0.000 1.168 207 S CA -0.425 57.756 58.200 -0.032 0.000 0.817 207 S CB 1.585 64.911 63.200 0.210 0.000 1.146 207 S HN 1.468 nan 8.310 nan 0.000 0.475 208 S N -0.580 115.006 115.700 -0.191 0.000 2.537 208 S HA 0.759 5.285 4.470 0.092 0.000 0.270 208 S C -0.558 173.757 174.600 -0.475 0.000 1.142 208 S CA -0.232 57.807 58.200 -0.269 0.000 0.870 208 S CB 1.287 64.343 63.200 -0.240 0.000 1.112 208 S HN 1.539 nan 8.310 nan 0.000 0.466 209 A N 2.186 124.590 122.820 -0.693 0.000 2.332 209 A HA 0.696 5.072 4.320 0.092 0.000 0.258 209 A C -0.566 176.917 177.584 -0.169 0.000 1.087 209 A CA -0.322 51.342 52.037 -0.622 0.000 0.802 209 A CB 0.382 19.068 19.000 -0.524 0.000 1.042 209 A HN 0.822 nan 8.150 nan 0.000 0.489 210 V N 1.745 121.607 119.914 -0.087 0.000 2.448 210 V HA 0.487 4.662 4.120 0.092 0.000 0.295 210 V C -0.310 175.805 176.094 0.034 0.000 1.025 210 V CA -0.502 61.806 62.300 0.012 0.000 0.859 210 V CB 1.410 33.244 31.823 0.018 0.000 0.988 210 V HN 0.884 nan 8.190 nan 0.000 0.431 211 V N 4.991 124.951 119.914 0.077 0.000 2.384 211 V HA 1.039 5.215 4.120 0.092 0.000 0.287 211 V C 0.082 176.234 176.094 0.097 0.000 1.020 211 V CA 0.695 63.074 62.300 0.131 0.000 0.850 211 V CB 0.915 32.895 31.823 0.262 0.000 0.987 211 V HN 1.067 nan 8.190 nan 0.000 0.436 212 G N 0.000 108.853 108.800 0.088 0.000 5.446 212 G HA2 0.000 4.015 3.960 0.092 0.000 0.244 212 G HA3 0.000 4.015 3.960 0.092 0.000 0.244 212 G CA 0.000 45.135 45.100 0.058 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925