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 1me4_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 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.082 52.037 0.075 0.000 0.836 1 A CB 0.000 19.052 19.000 0.086 0.000 0.831 2 P HA 0.467 nan 4.420 nan 0.000 0.268 2 P C 1.142 178.487 177.300 0.074 0.000 1.208 2 P CA 0.355 63.479 63.100 0.039 0.000 0.777 2 P CB 0.620 32.304 31.700 -0.027 0.000 0.875 3 A N 0.932 123.751 122.820 -0.002 0.000 1.972 3 A HA 0.278 4.623 4.320 0.041 0.000 0.219 3 A C 1.004 178.542 177.584 -0.078 0.000 1.169 3 A CA 1.680 53.712 52.037 -0.008 0.000 0.635 3 A CB -0.617 18.352 19.000 -0.052 0.000 0.810 3 A HN 0.775 nan 8.150 nan 0.000 0.446 4 A N -1.845 120.819 122.820 -0.259 0.000 2.549 4 A HA 0.613 4.958 4.320 0.041 0.000 0.297 4 A C -1.234 175.968 177.584 -0.637 0.000 1.061 4 A CA -0.359 51.357 52.037 -0.534 0.000 0.690 4 A CB 1.434 20.228 19.000 -0.343 0.000 1.287 4 A HN 0.566 nan 8.150 nan 0.000 0.402 5 V N 1.572 120.960 119.914 -0.876 0.000 2.733 5 V HA 0.622 4.766 4.120 0.041 0.000 0.306 5 V C -1.537 174.260 176.094 -0.495 0.000 1.084 5 V CA -0.461 61.432 62.300 -0.678 0.000 0.905 5 V CB 2.182 33.610 31.823 -0.659 0.000 1.010 5 V HN 0.935 nan 8.190 nan 0.000 0.424 6 D N 2.441 122.583 120.400 -0.429 0.000 2.336 6 D HA 0.292 4.957 4.640 0.041 0.000 0.248 6 D C 0.119 176.308 176.300 -0.186 0.000 1.326 6 D CA -0.451 53.418 54.000 -0.217 0.000 0.973 6 D CB 0.975 41.692 40.800 -0.139 0.000 1.255 6 D HN 0.493 nan 8.370 nan 0.000 0.558 7 W N 2.410 123.724 121.300 0.023 0.000 2.525 7 W HA 0.015 4.704 4.660 0.049 0.000 0.259 7 W C 2.088 178.616 176.519 0.014 0.000 1.253 7 W CA -0.035 57.336 57.345 0.043 0.000 1.262 7 W CB 0.190 29.707 29.460 0.095 0.000 1.122 7 W HN 0.285 nan 8.180 nan 0.000 0.607 8 R N 0.144 120.739 120.500 0.159 0.000 2.120 8 R HA -0.109 4.256 4.340 0.041 0.000 0.234 8 R C 2.125 178.442 176.300 0.029 0.000 1.123 8 R CA 1.402 57.538 56.100 0.059 0.000 0.975 8 R CB -0.643 29.604 30.300 -0.089 0.000 0.866 8 R HN 0.101 nan 8.270 nan 0.000 0.446 9 A N 0.597 123.423 122.820 0.009 0.000 2.251 9 A HA 0.076 4.421 4.320 0.041 0.000 0.209 9 A C 1.144 178.742 177.584 0.022 0.000 1.187 9 A CA 0.144 52.177 52.037 -0.007 0.000 0.823 9 A CB 0.162 19.138 19.000 -0.041 0.000 0.846 9 A HN 0.144 nan 8.150 nan 0.000 0.486 10 R N -1.308 119.242 120.500 0.083 0.000 2.629 10 R HA 0.303 4.668 4.340 0.041 0.000 0.386 10 R C 0.991 177.402 176.300 0.186 0.000 1.071 10 R CA 0.413 56.607 56.100 0.157 0.000 1.104 10 R CB 0.355 30.782 30.300 0.213 0.000 1.370 10 R HN 0.508 nan 8.270 nan 0.000 0.574 11 G N 0.523 109.329 108.800 0.010 0.000 2.168 11 G HA2 -0.372 3.612 3.960 0.041 0.000 0.263 11 G HA3 -0.372 3.612 3.960 0.041 0.000 0.263 11 G C 0.703 175.148 174.900 -0.759 0.000 0.977 11 G CA 0.438 45.373 45.100 -0.275 0.000 0.659 11 G HN 0.465 nan 8.290 nan 0.000 0.533 12 A N -1.056 121.590 122.820 -0.291 0.000 2.303 12 A HA 0.690 5.035 4.320 0.041 0.000 0.217 12 A C 0.749 178.283 177.584 -0.084 0.000 1.205 12 A CA 1.147 53.044 52.037 -0.233 0.000 0.875 12 A CB 0.670 19.768 19.000 0.163 0.000 0.910 12 A HN 1.032 nan 8.150 nan 0.000 0.501 13 V N 1.442 121.338 119.914 -0.030 0.000 2.487 13 V HA 0.401 4.546 4.120 0.041 0.000 0.298 13 V C 0.544 176.669 176.094 0.052 0.000 1.028 13 V CA -0.291 62.050 62.300 0.068 0.000 0.860 13 V CB 1.364 33.287 31.823 0.167 0.000 0.991 13 V HN 0.476 nan 8.190 nan 0.000 0.427 14 T N 2.221 116.814 114.554 0.065 0.000 2.732 14 T HA 0.693 5.068 4.350 0.041 0.000 0.287 14 T C 0.548 175.302 174.700 0.091 0.000 0.993 14 T CA 0.084 62.220 62.100 0.060 0.000 0.966 14 T CB 1.093 69.995 68.868 0.056 0.000 1.047 14 T HN 1.172 nan 8.240 nan 0.000 0.527 15 A N 0.677 123.544 122.820 0.077 0.000 2.492 15 A HA 0.462 4.807 4.320 0.041 0.000 0.236 15 A C 0.542 178.167 177.584 0.068 0.000 1.078 15 A CA -0.657 51.431 52.037 0.086 0.000 0.773 15 A CB -0.347 18.694 19.000 0.068 0.000 1.023 15 A HN 0.852 nan 8.150 nan 0.000 0.504 16 V N 3.285 123.229 119.914 0.051 0.000 2.655 16 V HA 0.122 4.266 4.120 0.041 0.000 0.300 16 V C 0.500 176.588 176.094 -0.010 0.000 1.044 16 V CA 0.166 62.452 62.300 -0.024 0.000 1.095 16 V CB 0.424 32.213 31.823 -0.057 0.000 0.952 16 V HN 0.896 nan 8.190 nan 0.000 0.485 17 K N 2.683 123.053 120.400 -0.050 0.000 2.288 17 K HA 0.520 4.865 4.320 0.041 0.000 0.234 17 K C -0.689 175.798 176.600 -0.188 0.000 1.037 17 K CA -0.827 55.412 56.287 -0.079 0.000 0.914 17 K CB 1.099 33.597 32.500 -0.003 0.000 1.197 17 K HN 0.645 nan 8.250 nan 0.000 0.471 18 D N 1.229 121.480 120.400 -0.250 0.000 2.469 18 D HA 0.064 4.729 4.640 0.041 0.000 0.251 18 D C 0.589 176.624 176.300 -0.442 0.000 1.173 18 D CA -0.263 53.591 54.000 -0.245 0.000 0.882 18 D CB 0.987 41.742 40.800 -0.075 0.000 1.129 18 D HN 0.482 nan 8.370 nan 0.000 0.549 19 Q N 2.913 122.328 119.800 -0.641 0.000 2.364 19 Q HA 0.125 4.489 4.340 0.041 0.000 0.207 19 Q C 1.141 177.140 176.000 -0.002 0.000 0.970 19 Q CA 0.687 56.150 55.803 -0.568 0.000 0.888 19 Q CB -0.022 28.409 28.738 -0.512 0.000 0.951 19 Q HN 0.535 nan 8.270 nan 0.000 0.469 20 G N 1.345 110.129 108.800 -0.025 0.000 2.552 20 G HA2 -0.330 3.654 3.960 0.041 0.000 0.265 20 G HA3 -0.330 3.654 3.960 0.041 0.000 0.265 20 G C 0.198 175.095 174.900 -0.005 0.000 1.234 20 G CA 0.247 45.361 45.100 0.023 0.000 0.944 20 G HN 0.346 nan 8.290 nan 0.000 0.568 21 Q N -0.617 119.188 119.800 0.009 0.000 2.444 21 Q HA 0.133 4.498 4.340 0.041 0.000 0.206 21 Q C 1.324 177.334 176.000 0.017 0.000 0.948 21 Q CA 0.641 56.437 55.803 -0.013 0.000 0.946 21 Q CB -0.208 28.519 28.738 -0.018 0.000 1.027 21 Q HN 0.620 nan 8.270 nan 0.000 0.513 22 c N 0.497 119.135 118.600 0.063 0.000 2.463 22 c HA 0.578 5.172 4.570 0.041 0.000 0.380 22 c C 1.483 175.644 174.090 0.119 0.000 1.264 22 c CA -0.512 55.875 56.329 0.096 0.000 2.161 22 c CB 0.406 43.003 42.510 0.145 0.000 2.515 22 c HN 0.567 nan 8.230 nan 0.000 0.565 23 G N 3.696 112.575 108.800 0.132 0.000 3.401 23 G HA2 0.242 4.226 3.960 0.041 0.000 0.251 23 G HA3 0.242 4.226 3.960 0.041 0.000 0.251 23 G C 0.783 175.855 174.900 0.288 0.000 0.960 23 G CA 0.405 45.612 45.100 0.179 0.000 1.900 23 G HN 1.082 nan 8.290 nan 0.000 0.645 24 S N -1.232 114.585 115.700 0.196 0.000 2.602 24 S HA -0.042 4.453 4.470 0.041 0.000 0.240 24 S C 2.148 176.675 174.600 -0.122 0.000 0.992 24 S CA 0.230 58.408 58.200 -0.036 0.000 0.971 24 S CB -0.809 62.437 63.200 0.077 0.000 0.855 24 S HN 0.752 nan 8.310 nan 0.000 0.481 25 C N 1.510 120.856 119.300 0.078 0.000 2.403 25 C HA -0.100 4.385 4.460 0.041 0.000 0.277 25 C C 2.712 177.659 174.990 -0.070 0.000 1.248 25 C CA 0.700 59.731 59.018 0.022 0.000 1.762 25 C CB -2.077 25.678 27.740 0.024 0.000 2.014 25 C HN 0.873 nan 8.230 nan 0.000 0.486 26 W N 2.568 123.830 121.300 -0.064 0.000 2.321 26 W HA -0.062 4.604 4.660 0.011 0.000 0.306 26 W C 2.207 178.625 176.519 -0.169 0.000 1.217 26 W CA 1.642 58.902 57.345 -0.141 0.000 1.257 26 W CB -1.577 27.794 29.460 -0.149 0.000 1.145 26 W HN 0.502 nan 8.180 nan 0.000 0.509 27 A N 0.683 122.859 122.820 -1.073 0.000 1.929 27 A HA -0.031 4.314 4.320 0.041 0.000 0.216 27 A C 1.883 179.075 177.584 -0.654 0.000 1.176 27 A CA 1.276 52.682 52.037 -1.051 0.000 0.628 27 A CB -1.358 16.766 19.000 -1.459 0.000 0.816 27 A HN 0.201 nan 8.150 nan 0.000 0.444 28 F N 0.184 119.860 119.950 -0.458 0.000 2.134 28 F HA -0.146 4.405 4.527 0.040 0.000 0.299 28 F C 2.971 178.633 175.800 -0.230 0.000 1.097 28 F CA 1.583 59.395 58.000 -0.314 0.000 1.264 28 F CB -0.449 38.374 39.000 -0.294 0.000 1.001 28 F HN 0.271 nan 8.300 nan 0.000 0.479 29 S N -0.057 115.595 115.700 -0.080 0.000 2.348 29 S HA -0.192 4.302 4.470 0.041 0.000 0.221 29 S C 2.336 176.905 174.600 -0.053 0.000 1.033 29 S CA 1.267 59.424 58.200 -0.073 0.000 1.010 29 S CB -0.640 62.497 63.200 -0.105 0.000 0.891 29 S HN 0.291 nan 8.310 nan 0.000 0.442 30 A N 1.891 124.623 122.820 -0.146 0.000 1.877 30 A HA 0.004 4.349 4.320 0.041 0.000 0.216 30 A C 2.154 179.757 177.584 0.030 0.000 1.186 30 A CA 1.578 53.528 52.037 -0.144 0.000 0.620 30 A CB -0.753 17.992 19.000 -0.425 0.000 0.822 30 A HN 0.573 nan 8.150 nan 0.000 0.443 31 I N 0.000 120.504 120.570 -0.110 0.000 2.252 31 I HA -0.161 4.034 4.170 0.041 0.000 0.245 31 I C 2.692 178.797 176.117 -0.020 0.000 1.102 31 I CA 1.447 62.691 61.300 -0.094 0.000 1.385 31 I CB -1.989 35.864 38.000 -0.245 0.000 1.064 31 I HN 0.360 nan 8.210 nan 0.000 0.414 32 G N 1.310 110.101 108.800 -0.014 0.000 2.440 32 G HA2 -0.331 3.653 3.960 0.041 0.000 0.218 32 G HA3 -0.331 3.653 3.960 0.041 0.000 0.218 32 G C 1.519 176.470 174.900 0.085 0.000 1.154 32 G CA 0.888 46.012 45.100 0.041 0.000 0.767 32 G HN 0.450 nan 8.290 nan 0.000 0.552 33 N N 0.533 119.303 118.700 0.118 0.000 2.069 33 N HA -0.140 4.625 4.740 0.041 0.000 0.191 33 N C 2.292 177.889 175.510 0.145 0.000 1.031 33 N CA 1.848 54.990 53.050 0.154 0.000 0.852 33 N CB -0.208 38.429 38.487 0.249 0.000 1.018 33 N HN 0.196 nan 8.380 nan 0.000 0.423 34 V N 1.634 121.644 119.914 0.161 0.000 2.343 34 V HA -0.196 3.949 4.120 0.041 0.000 0.247 34 V C 2.246 178.435 176.094 0.158 0.000 1.051 34 V CA 1.748 64.129 62.300 0.136 0.000 1.036 34 V CB -0.674 31.210 31.823 0.102 0.000 0.654 34 V HN 0.349 nan 8.190 nan 0.000 0.451 35 E N -0.599 119.677 120.200 0.126 0.000 2.070 35 E HA -0.271 4.104 4.350 0.041 0.000 0.197 35 E C 2.280 179.019 176.600 0.233 0.000 1.004 35 E CA 2.008 58.507 56.400 0.165 0.000 0.805 35 E CB -0.343 29.419 29.700 0.104 0.000 0.744 35 E HN 0.637 nan 8.360 nan 0.000 0.451 36 C N 0.856 120.252 119.300 0.160 0.000 2.446 36 C HA -0.080 4.405 4.460 0.041 0.000 0.277 36 C C 2.602 177.670 174.990 0.130 0.000 1.275 36 C CA 0.284 59.377 59.018 0.125 0.000 1.727 36 C CB -0.646 27.117 27.740 0.039 0.000 2.010 36 C HN 0.440 nan 8.230 nan 0.000 0.486 37 Q N -0.478 119.399 119.800 0.127 0.000 2.124 37 Q HA -0.176 4.189 4.340 0.041 0.000 0.202 37 Q C 2.048 178.162 176.000 0.189 0.000 0.977 37 Q CA 1.260 57.127 55.803 0.108 0.000 0.850 37 Q CB -0.589 28.216 28.738 0.112 0.000 0.901 37 Q HN 0.891 nan 8.270 nan 0.000 0.429 38 W N 0.360 121.711 121.300 0.085 0.000 2.355 38 W HA -0.242 4.440 4.660 0.036 0.000 0.309 38 W C 1.875 178.510 176.519 0.192 0.000 1.206 38 W CA 1.071 58.499 57.345 0.139 0.000 1.284 38 W CB -0.517 29.003 29.460 0.100 0.000 1.145 38 W HN 0.148 nan 8.180 nan 0.000 0.502 39 F N 1.460 121.466 119.950 0.093 0.000 2.102 39 F HA -0.221 4.329 4.527 0.037 0.000 0.298 39 F C 2.209 177.935 175.800 -0.122 0.000 1.105 39 F CA 2.106 60.088 58.000 -0.029 0.000 1.239 39 F CB -0.748 38.278 39.000 0.043 0.000 0.991 39 F HN -0.275 nan 8.300 nan 0.000 0.474 40 L N 0.039 121.155 121.223 -0.178 0.000 2.376 40 L HA -0.051 4.314 4.340 0.041 0.000 0.219 40 L C 2.373 179.043 176.870 -0.334 0.000 1.133 40 L CA 0.648 55.306 54.840 -0.304 0.000 0.816 40 L CB -0.823 41.098 42.059 -0.230 0.000 0.933 40 L HN 0.261 nan 8.230 nan 0.000 0.449 41 A N -0.254 122.375 122.820 -0.318 0.000 2.235 41 A HA 0.291 4.636 4.320 0.041 0.000 0.208 41 A C 1.655 178.850 177.584 -0.649 0.000 1.172 41 A CA 0.734 52.554 52.037 -0.361 0.000 0.786 41 A CB -0.413 18.465 19.000 -0.204 0.000 0.804 41 A HN 0.496 nan 8.150 nan 0.000 0.479 42 G N -1.122 107.246 108.800 -0.720 0.000 2.130 42 G HA2 -0.161 3.824 3.960 0.041 0.000 0.216 42 G HA3 -0.161 3.824 3.960 0.041 0.000 0.216 42 G C -0.110 174.266 174.900 -0.873 0.000 0.999 42 G CA 0.128 44.780 45.100 -0.747 0.000 0.686 42 G HN 0.671 nan 8.290 nan 0.000 0.515 43 H N -0.130 118.572 119.070 -0.613 0.000 2.616 43 H HA 0.479 5.059 4.556 0.040 0.000 0.353 43 H C -2.362 172.843 175.328 -0.206 0.000 1.170 43 H CA -1.918 53.798 56.048 -0.555 0.000 1.212 43 H CB 1.426 30.384 29.762 -1.341 0.000 1.653 43 H HN 0.054 nan 8.280 nan 0.000 0.537 44 P HA -0.055 nan 4.420 nan 0.000 0.269 44 P C -0.052 177.513 177.300 0.441 0.000 1.209 44 P CA -0.443 62.835 63.100 0.298 0.000 0.776 44 P CB 0.549 32.397 31.700 0.248 0.000 0.876 45 L N 3.702 125.194 121.223 0.448 0.000 2.530 45 L HA 0.178 4.542 4.340 0.041 0.000 0.273 45 L C -0.311 176.702 176.870 0.238 0.000 1.141 45 L CA 1.332 56.352 54.840 0.299 0.000 0.905 45 L CB -0.624 41.413 42.059 -0.037 0.000 1.202 45 L HN 0.314 nan 8.230 nan 0.000 0.473 46 T N 4.409 119.127 114.554 0.273 0.000 2.841 46 T HA 0.411 4.786 4.350 0.041 0.000 0.283 46 T C -0.379 174.388 174.700 0.112 0.000 1.000 46 T CA -0.776 61.438 62.100 0.190 0.000 0.977 46 T CB 0.920 69.919 68.868 0.218 0.000 0.979 46 T HN 0.469 nan 8.240 nan 0.000 0.446 47 N N 3.339 122.084 118.700 0.076 0.000 2.442 47 N HA 0.339 5.104 4.740 0.041 0.000 0.265 47 N C -0.586 174.934 175.510 0.016 0.000 1.138 47 N CA -0.074 53.003 53.050 0.044 0.000 0.956 47 N CB 0.801 39.316 38.487 0.047 0.000 1.067 47 N HN 0.488 nan 8.380 nan 0.000 0.474 48 L N 0.116 121.328 121.223 -0.019 0.000 2.313 48 L HA 0.419 4.784 4.340 0.041 0.000 0.268 48 L C 0.728 177.543 176.870 -0.091 0.000 1.010 48 L CA -0.928 53.878 54.840 -0.056 0.000 0.814 48 L CB 1.572 43.577 42.059 -0.090 0.000 1.304 48 L HN 0.342 nan 8.230 nan 0.000 0.441 49 S N -0.250 115.390 115.700 -0.100 0.000 2.404 49 S HA 0.170 4.665 4.470 0.041 0.000 0.309 49 S C 0.556 174.982 174.600 -0.290 0.000 1.076 49 S CA -0.541 57.568 58.200 -0.151 0.000 1.095 49 S CB 0.636 63.788 63.200 -0.080 0.000 0.972 49 S HN 0.610 nan 8.310 nan 0.000 0.484 50 E N 3.006 122.954 120.200 -0.420 0.000 2.153 50 E HA -0.140 4.235 4.350 0.041 0.000 0.194 50 E C 1.845 178.170 176.600 -0.457 0.000 0.988 50 E CA 0.975 57.015 56.400 -0.600 0.000 0.811 50 E CB -0.090 28.938 29.700 -1.120 0.000 0.746 50 E HN 0.676 nan 8.360 nan 0.000 0.466 51 Q N 0.223 119.812 119.800 -0.353 0.000 2.135 51 Q HA -0.137 4.228 4.340 0.041 0.000 0.204 51 Q C 2.020 177.557 176.000 -0.771 0.000 0.981 51 Q CA 1.536 57.059 55.803 -0.468 0.000 0.856 51 Q CB -0.222 28.247 28.738 -0.449 0.000 0.902 51 Q HN 0.407 nan 8.270 nan 0.000 0.425 52 M N -0.792 118.286 119.600 -0.871 0.000 2.088 52 M HA -0.254 4.251 4.480 0.041 0.000 0.256 52 M C 1.602 177.676 176.300 -0.378 0.000 1.071 52 M CA 1.728 56.688 55.300 -0.566 0.000 1.097 52 M CB -0.165 32.348 32.600 -0.145 0.000 1.315 52 M HN 0.363 nan 8.290 nan 0.000 0.406 53 L N -0.621 120.369 121.223 -0.388 0.000 2.005 53 L HA -0.190 4.175 4.340 0.041 0.000 0.207 53 L C 2.423 179.125 176.870 -0.281 0.000 1.072 53 L CA 1.022 55.623 54.840 -0.398 0.000 0.744 53 L CB -0.814 41.005 42.059 -0.401 0.000 0.895 53 L HN 0.201 nan 8.230 nan 0.000 0.433 54 V N -0.877 118.843 119.914 -0.324 0.000 2.287 54 V HA -0.291 3.854 4.120 0.041 0.000 0.248 54 V C 2.476 178.523 176.094 -0.078 0.000 1.053 54 V CA 2.216 64.440 62.300 -0.127 0.000 1.027 54 V CB -0.436 31.293 31.823 -0.157 0.000 0.646 54 V HN 0.366 nan 8.190 nan 0.000 0.447 55 S N -2.001 113.606 115.700 -0.155 0.000 2.439 55 S HA -0.072 4.422 4.470 0.041 0.000 0.224 55 S C 1.720 176.278 174.600 -0.071 0.000 1.029 55 S CA 1.215 59.370 58.200 -0.074 0.000 0.946 55 S CB -0.043 63.150 63.200 -0.011 0.000 0.797 55 S HN 0.662 nan 8.310 nan 0.000 0.504 56 c N 0.751 119.252 118.600 -0.166 0.000 2.935 56 c HA 0.249 4.843 4.570 0.041 0.000 0.308 56 c C 0.797 174.585 174.090 -0.503 0.000 1.263 56 c CA -0.856 55.396 56.329 -0.129 0.000 1.738 56 c CB -0.563 42.026 42.510 0.131 0.000 2.237 56 c HN 0.458 nan 8.230 nan 0.000 0.600 57 D N 1.677 121.500 120.400 -0.962 0.000 2.435 57 D HA 0.079 4.744 4.640 0.041 0.000 0.230 57 D C 1.002 176.963 176.300 -0.565 0.000 1.215 57 D CA 0.302 53.460 54.000 -1.403 0.000 0.947 57 D CB 0.379 40.457 40.800 -1.203 0.000 1.048 57 D HN 0.126 nan 8.370 nan 0.000 0.512 58 K N 1.639 121.841 120.400 -0.329 0.000 2.487 58 K HA -0.009 4.336 4.320 0.041 0.000 0.192 58 K C 1.565 178.094 176.600 -0.118 0.000 1.027 58 K CA 0.338 56.543 56.287 -0.137 0.000 1.054 58 K CB -0.201 32.286 32.500 -0.021 0.000 0.824 58 K HN 0.515 nan 8.250 nan 0.000 0.510 59 T N -1.971 112.500 114.554 -0.139 0.000 3.100 59 T HA 0.044 4.418 4.350 0.041 0.000 0.253 59 T C 0.426 174.985 174.700 -0.235 0.000 1.118 59 T CA 0.128 62.161 62.100 -0.112 0.000 1.058 59 T CB 0.276 69.141 68.868 -0.005 0.000 0.953 59 T HN -0.082 nan 8.240 nan 0.000 0.515 60 D N 0.468 120.652 120.400 -0.360 0.000 2.525 60 D HA 0.473 5.138 4.640 0.041 0.000 0.249 60 D C -0.406 175.643 176.300 -0.417 0.000 1.072 60 D CA -0.690 52.959 54.000 -0.585 0.000 1.067 60 D CB 2.090 42.197 40.800 -1.155 0.000 1.282 60 D HN 0.039 nan 8.370 nan 0.000 0.587 61 S N -0.334 115.096 115.700 -0.451 0.000 2.661 61 S HA 0.439 4.934 4.470 0.041 0.000 0.245 61 S C 0.750 175.320 174.600 -0.050 0.000 1.117 61 S CA -0.030 58.047 58.200 -0.205 0.000 1.091 61 S CB 0.491 63.576 63.200 -0.192 0.000 0.887 61 S HN 0.755 nan 8.310 nan 0.000 0.491 62 G N 1.334 110.190 108.800 0.093 0.000 2.622 62 G HA2 -0.368 3.617 3.960 0.041 0.000 0.307 62 G HA3 -0.368 3.617 3.960 0.041 0.000 0.307 62 G C 0.918 175.998 174.900 0.300 0.000 1.226 62 G CA 0.410 45.643 45.100 0.221 0.000 0.997 62 G HN 0.541 nan 8.290 nan 0.000 0.551 63 c N 1.219 119.913 118.600 0.157 0.000 2.539 63 c HA 0.429 5.024 4.570 0.041 0.000 0.271 63 c C 2.755 176.917 174.090 0.120 0.000 1.412 63 c CA 1.087 57.504 56.329 0.147 0.000 1.729 63 c CB -1.204 41.351 42.510 0.075 0.000 1.739 63 c HN 0.579 nan 8.230 nan 0.000 0.570 64 S N -0.050 115.702 115.700 0.086 0.000 2.556 64 S HA 0.439 4.934 4.470 0.041 0.000 0.216 64 S C 0.919 175.529 174.600 0.017 0.000 0.970 64 S CA 0.779 58.999 58.200 0.035 0.000 0.912 64 S CB 0.228 63.421 63.200 -0.011 0.000 0.790 64 S HN 0.864 nan 8.310 nan 0.000 0.504 65 G N -0.540 108.289 108.800 0.049 0.000 2.354 65 G HA2 0.432 4.417 3.960 0.041 0.000 0.582 65 G HA3 0.432 4.417 3.960 0.041 0.000 0.582 65 G C -0.546 173.930 174.900 -0.707 0.000 1.316 65 G CA -0.459 44.590 45.100 -0.086 0.000 0.995 65 G HN 0.761 nan 8.290 nan 0.000 0.573 66 G N -1.696 106.507 108.800 -0.994 0.000 2.342 66 G HA2 0.660 4.645 3.960 0.041 0.000 0.297 66 G HA3 0.660 4.645 3.960 0.041 0.000 0.297 66 G C -1.727 172.769 174.900 -0.672 0.000 1.313 66 G CA -0.444 43.828 45.100 -1.380 0.000 0.830 66 G HN 1.255 nan 8.290 nan 0.000 0.506 67 L N 0.704 121.616 121.223 -0.518 0.000 2.362 67 L HA 0.368 4.732 4.340 0.041 0.000 0.275 67 L C 1.224 177.982 176.870 -0.187 0.000 0.998 67 L CA -0.984 53.711 54.840 -0.242 0.000 0.820 67 L CB 2.077 44.009 42.059 -0.211 0.000 1.270 67 L HN 0.584 nan 8.230 nan 0.000 0.415 68 M N 1.236 120.735 119.600 -0.168 0.000 2.108 68 M HA -0.162 4.343 4.480 0.041 0.000 0.261 68 M C 1.714 177.653 176.300 -0.603 0.000 1.066 68 M CA 1.780 56.842 55.300 -0.398 0.000 1.107 68 M CB -0.551 31.817 32.600 -0.385 0.000 1.356 68 M HN 0.557 nan 8.290 nan 0.000 0.406 69 N N 0.197 118.718 118.700 -0.299 0.000 2.244 69 N HA -0.101 4.664 4.740 0.041 0.000 0.183 69 N C 1.378 176.752 175.510 -0.227 0.000 1.016 69 N CA 1.001 53.898 53.050 -0.254 0.000 0.866 69 N CB -0.591 37.857 38.487 -0.065 0.000 0.980 69 N HN 0.381 nan 8.380 nan 0.000 0.430 70 N N 1.258 119.854 118.700 -0.173 0.000 2.120 70 N HA -0.061 4.704 4.740 0.041 0.000 0.188 70 N C 1.667 177.148 175.510 -0.050 0.000 1.024 70 N CA 1.225 54.212 53.050 -0.106 0.000 0.852 70 N CB -0.487 37.904 38.487 -0.160 0.000 1.003 70 N HN 0.231 nan 8.380 nan 0.000 0.424 71 A N 0.425 123.174 122.820 -0.118 0.000 1.877 71 A HA -0.098 4.247 4.320 0.041 0.000 0.216 71 A C 1.871 179.498 177.584 0.072 0.000 1.186 71 A CA 1.088 53.122 52.037 -0.005 0.000 0.620 71 A CB -0.884 18.089 19.000 -0.045 0.000 0.822 71 A HN 0.172 nan 8.150 nan 0.000 0.443 72 F N 0.377 120.312 119.950 -0.026 0.000 2.171 72 F HA -0.115 4.119 4.527 -0.488 0.000 0.300 72 F C 2.401 178.200 175.800 -0.001 0.000 1.090 72 F CA 1.343 59.304 58.000 -0.065 0.000 1.293 72 F CB -0.901 37.934 39.000 -0.275 0.000 1.013 72 F HN 0.348 nan 8.300 nan 0.000 0.486 73 E N -1.342 118.952 120.200 0.156 0.000 2.072 73 E HA -0.254 4.121 4.350 0.041 0.000 0.191 73 E C 2.038 178.733 176.600 0.159 0.000 0.985 73 E CA 1.221 57.719 56.400 0.164 0.000 0.801 73 E CB -0.521 29.261 29.700 0.137 0.000 0.750 73 E HN 0.548 nan 8.360 nan 0.000 0.452 74 W N 1.639 122.949 121.300 0.016 0.000 2.338 74 W HA -0.189 4.480 4.660 0.016 0.000 0.304 74 W C 1.762 178.291 176.519 0.015 0.000 1.212 74 W CA 1.472 58.823 57.345 0.011 0.000 1.264 74 W CB -0.198 29.262 29.460 0.001 0.000 1.142 74 W HN -0.061 nan 8.180 nan 0.000 0.512 75 I N -0.112 120.545 120.570 0.146 0.000 2.163 75 I HA -0.369 3.825 4.170 0.041 0.000 0.243 75 I C 2.149 178.129 176.117 -0.227 0.000 1.085 75 I CA 1.719 62.960 61.300 -0.098 0.000 1.347 75 I CB -1.027 37.042 38.000 0.115 0.000 1.044 75 I HN -0.131 nan 8.210 nan 0.000 0.408 76 V N -0.113 119.752 119.914 -0.083 0.000 2.407 76 V HA -0.207 3.937 4.120 0.041 0.000 0.245 76 V C 1.619 177.637 176.094 -0.127 0.000 1.041 76 V CA 1.413 63.666 62.300 -0.079 0.000 1.040 76 V CB -0.582 31.248 31.823 0.012 0.000 0.671 76 V HN 0.459 nan 8.190 nan 0.000 0.455 77 Q N 0.302 120.025 119.800 -0.129 0.000 2.259 77 Q HA 0.179 4.543 4.340 0.041 0.000 0.228 77 Q C 1.373 177.247 176.000 -0.210 0.000 0.909 77 Q CA 0.466 56.197 55.803 -0.119 0.000 0.948 77 Q CB -0.003 28.705 28.738 -0.049 0.000 1.041 77 Q HN 0.632 nan 8.270 nan 0.000 0.445 78 G N -0.574 108.127 108.800 -0.165 0.000 3.274 78 G HA2 0.359 4.344 3.960 0.041 0.000 0.250 78 G HA3 0.359 4.344 3.960 0.041 0.000 0.250 78 G C 0.196 174.995 174.900 -0.169 0.000 1.024 78 G CA -0.030 44.994 45.100 -0.127 0.000 0.840 78 G HN 0.344 nan 8.290 nan 0.000 0.522 79 A N 0.370 123.046 122.820 -0.240 0.000 2.354 79 A HA 0.669 5.014 4.320 0.041 0.000 0.269 79 A C -0.645 176.688 177.584 -0.419 0.000 1.109 79 A CA -0.204 51.634 52.037 -0.332 0.000 0.800 79 A CB 1.248 20.022 19.000 -0.375 0.000 1.045 79 A HN 0.377 nan 8.150 nan 0.000 0.489 80 V N 3.533 123.194 119.914 -0.423 0.000 2.443 80 V HA 0.271 4.416 4.120 0.041 0.000 0.293 80 V C -1.029 174.859 176.094 -0.343 0.000 1.021 80 V CA -0.563 61.516 62.300 -0.368 0.000 0.848 80 V CB 0.537 32.218 31.823 -0.238 0.000 0.998 80 V HN 0.761 nan 8.190 nan 0.000 0.424 81 Y N 2.049 122.325 120.300 -0.040 0.000 2.357 81 Y HA 0.353 4.931 4.550 0.048 0.000 0.340 81 Y C 1.581 177.457 175.900 -0.039 0.000 1.260 81 Y CA -0.521 57.571 58.100 -0.012 0.000 1.425 81 Y CB 0.317 38.816 38.460 0.064 0.000 1.326 81 Y HN 0.769 nan 8.280 nan 0.000 0.580 82 T N -1.866 112.791 114.554 0.171 0.000 2.926 82 T HA 0.036 4.411 4.350 0.041 0.000 0.307 82 T C 1.092 175.856 174.700 0.107 0.000 1.059 82 T CA -0.423 61.732 62.100 0.092 0.000 1.122 82 T CB 0.915 69.835 68.868 0.088 0.000 0.972 82 T HN 0.749 nan 8.240 nan 0.000 0.545 83 E N 1.176 121.413 120.200 0.062 0.000 2.070 83 E HA -0.222 4.153 4.350 0.041 0.000 0.197 83 E C 1.633 178.292 176.600 0.098 0.000 1.004 83 E CA 2.036 58.474 56.400 0.063 0.000 0.805 83 E CB -0.590 29.134 29.700 0.040 0.000 0.744 83 E HN 0.902 nan 8.360 nan 0.000 0.451 84 D N -1.193 119.260 120.400 0.090 0.000 2.178 84 D HA -0.108 4.557 4.640 0.041 0.000 0.201 84 D C 1.699 178.059 176.300 0.100 0.000 0.980 84 D CA 1.579 55.631 54.000 0.087 0.000 0.842 84 D CB -0.104 40.739 40.800 0.072 0.000 0.948 84 D HN 0.277 nan 8.370 nan 0.000 0.472 85 S N -1.667 114.107 115.700 0.122 0.000 2.503 85 S HA -0.028 4.467 4.470 0.041 0.000 0.217 85 S C 0.330 175.068 174.600 0.231 0.000 0.999 85 S CA -0.246 58.036 58.200 0.137 0.000 0.914 85 S CB 0.178 63.450 63.200 0.120 0.000 0.782 85 S HN 0.236 nan 8.310 nan 0.000 0.520 86 Y N 2.604 122.934 120.300 0.050 0.000 2.516 86 Y HA 0.474 5.051 4.550 0.046 0.000 0.329 86 Y C -3.046 172.849 175.900 -0.008 0.000 1.095 86 Y CA -3.313 54.760 58.100 -0.046 0.000 1.213 86 Y CB 0.909 39.172 38.460 -0.328 0.000 1.109 86 Y HN 0.119 nan 8.280 nan 0.000 0.630 87 P HA 0.058 nan 4.420 nan 0.000 0.274 87 P C 0.189 177.592 177.300 0.171 0.000 1.246 87 P CA 0.100 63.305 63.100 0.174 0.000 0.795 87 P CB 1.517 33.301 31.700 0.140 0.000 1.006 88 Y N 1.503 121.812 120.300 0.016 0.000 2.390 88 Y HA -0.059 4.515 4.550 0.040 0.000 0.428 88 Y C 1.654 177.572 175.900 0.030 0.000 1.338 88 Y CA 1.203 59.301 58.100 -0.004 0.000 1.977 88 Y CB 0.087 38.572 38.460 0.041 0.000 1.730 88 Y HN 0.557 nan 8.280 nan 0.000 0.674 89 E N -1.757 118.417 120.200 -0.043 0.000 4.304 89 E HA -0.164 4.210 4.350 0.041 0.000 0.400 89 E C 0.787 177.372 176.600 -0.026 0.000 0.572 89 E CA 1.095 57.478 56.400 -0.029 0.000 1.465 89 E CB -1.896 27.785 29.700 -0.032 0.000 1.881 89 E HN 1.215 nan 8.360 nan 0.000 0.353 90 G N 0.452 109.235 108.800 -0.028 0.000 2.184 90 G HA2 -0.216 3.769 3.960 0.041 0.000 0.206 90 G HA3 -0.216 3.769 3.960 0.041 0.000 0.206 90 G C 0.129 175.021 174.900 -0.013 0.000 0.995 90 G CA 0.341 45.434 45.100 -0.011 0.000 0.651 90 G HN 0.411 nan 8.290 nan 0.000 0.511 91 I N -1.266 119.284 120.570 -0.032 0.000 2.693 91 I HA 0.871 5.066 4.170 0.041 0.000 0.303 91 I C 0.132 176.222 176.117 -0.045 0.000 1.025 91 I CA -1.786 59.497 61.300 -0.028 0.000 1.086 91 I CB 2.156 40.141 38.000 -0.025 0.000 1.268 91 I HN 0.072 nan 8.210 nan 0.000 0.440 92 S N 4.191 119.873 115.700 -0.029 0.000 2.423 92 S HA 0.661 5.156 4.470 0.041 0.000 0.317 92 S C -2.286 172.301 174.600 -0.023 0.000 1.065 92 S CA -1.166 57.013 58.200 -0.035 0.000 1.111 92 S CB -0.237 62.957 63.200 -0.009 0.000 0.968 92 S HN 0.579 nan 8.310 nan 0.000 0.474 93 P HA 0.321 nan 4.420 nan 0.000 0.272 93 P C -2.661 174.655 177.300 0.028 0.000 1.240 93 P CA -1.268 61.834 63.100 0.003 0.000 0.791 93 P CB -0.370 31.336 31.700 0.009 0.000 0.978 94 P HA -0.053 nan 4.420 nan 0.000 0.266 94 P C -0.044 177.311 177.300 0.091 0.000 1.195 94 P CA -0.170 62.959 63.100 0.048 0.000 0.768 94 P CB 0.100 31.822 31.700 0.036 0.000 0.838 95 c N 3.890 122.554 118.600 0.108 0.000 2.596 95 c HA 0.083 4.678 4.570 0.041 0.000 0.414 95 c C 0.386 174.577 174.090 0.169 0.000 1.396 95 c CA 0.533 56.972 56.329 0.183 0.000 1.698 95 c CB -1.415 41.196 42.510 0.169 0.000 2.572 95 c HN 0.560 nan 8.230 nan 0.000 0.604 96 T N 5.228 119.907 114.554 0.207 0.000 2.733 96 T HA 0.300 4.675 4.350 0.041 0.000 0.294 96 T C 1.038 175.834 174.700 0.160 0.000 0.956 96 T CA 0.042 62.194 62.100 0.087 0.000 0.987 96 T CB 0.976 69.802 68.868 -0.069 0.000 0.920 96 T HN 0.861 nan 8.240 nan 0.000 0.470 97 T N -0.624 113.978 114.554 0.079 0.000 3.145 97 T HA 0.347 4.722 4.350 0.041 0.000 0.255 97 T C 0.705 175.408 174.700 0.005 0.000 1.039 97 T CA -0.358 61.809 62.100 0.110 0.000 0.928 97 T CB -0.132 68.799 68.868 0.104 0.000 1.029 97 T HN 0.601 nan 8.240 nan 0.000 0.554 98 S N -1.252 114.345 115.700 -0.173 0.000 2.656 98 S HA 0.651 5.146 4.470 0.041 0.000 0.273 98 S C 0.632 174.827 174.600 -0.674 0.000 1.168 98 S CA -0.241 57.783 58.200 -0.293 0.000 0.817 98 S CB 1.036 64.133 63.200 -0.171 0.000 1.146 98 S HN 1.214 nan 8.310 nan 0.000 0.475 99 G N 0.689 109.153 108.800 -0.560 0.000 2.137 99 G HA2 -0.085 3.900 3.960 0.041 0.000 0.237 99 G HA3 -0.085 3.900 3.960 0.041 0.000 0.237 99 G C -0.187 174.255 174.900 -0.763 0.000 1.002 99 G CA 0.428 45.170 45.100 -0.597 0.000 0.702 99 G HN 1.047 nan 8.290 nan 0.000 0.515 100 H N -0.646 118.209 119.070 -0.359 0.000 2.834 100 H HA 0.723 5.305 4.556 0.044 0.000 0.369 100 H C -0.465 174.713 175.328 -0.251 0.000 1.174 100 H CA -0.020 55.772 56.048 -0.427 0.000 1.165 100 H CB 1.748 30.937 29.762 -0.955 0.000 1.820 100 H HN 0.122 nan 8.280 nan 0.000 0.558 101 T N 1.549 116.140 114.554 0.061 0.000 2.812 101 T HA 0.244 4.619 4.350 0.041 0.000 0.282 101 T C 0.190 175.065 174.700 0.293 0.000 0.990 101 T CA -0.684 61.503 62.100 0.146 0.000 0.960 101 T CB 1.568 70.488 68.868 0.086 0.000 0.948 101 T HN 0.206 nan 8.240 nan 0.000 0.438 102 V N 3.450 123.521 119.914 0.261 0.000 2.521 102 V HA 0.472 4.617 4.120 0.041 0.000 0.286 102 V C 1.115 177.200 176.094 -0.015 0.000 1.034 102 V CA 0.023 62.400 62.300 0.129 0.000 1.045 102 V CB 0.623 32.462 31.823 0.025 0.000 0.974 102 V HN 1.042 nan 8.190 nan 0.000 0.480 106 T N -0.863 113.270 114.554 -0.701 0.000 2.906 106 T HA 0.802 5.177 4.350 0.041 0.000 0.295 106 T C -0.238 174.450 174.700 -0.021 0.000 1.061 106 T CA -0.075 61.891 62.100 -0.224 0.000 1.000 106 T CB 1.198 70.008 68.868 -0.098 0.000 1.103 106 T HN 1.907 nan 8.240 nan 0.000 0.486 107 I N -0.794 119.768 120.570 -0.014 0.000 2.892 107 I HA 0.718 4.913 4.170 0.041 0.000 0.306 107 I C 0.748 176.881 176.117 0.027 0.000 1.078 107 I CA -1.072 60.252 61.300 0.039 0.000 1.032 107 I CB 2.532 40.547 38.000 0.026 0.000 1.229 107 I HN 0.812 nan 8.210 nan 0.000 0.435 108 T N -0.207 114.369 114.554 0.037 0.000 2.990 108 T HA 0.651 5.026 4.350 0.041 0.000 0.250 108 T C 0.680 175.396 174.700 0.027 0.000 1.041 108 T CA 0.255 62.371 62.100 0.027 0.000 1.010 108 T CB 0.211 69.097 68.868 0.030 0.000 1.003 108 T HN 1.250 nan 8.240 nan 0.000 0.499 109 G N 0.541 109.361 108.800 0.034 0.000 2.335 109 G HA2 0.520 4.505 3.960 0.041 0.000 0.291 109 G HA3 0.520 4.505 3.960 0.041 0.000 0.291 109 G C -1.801 173.131 174.900 0.052 0.000 1.261 109 G CA -0.416 44.716 45.100 0.054 0.000 0.871 109 G HN 0.938 nan 8.290 nan 0.000 0.491 110 H N -2.469 116.551 119.070 -0.083 0.000 3.017 110 H HA 0.782 5.643 4.556 0.509 0.000 0.346 110 H C -0.939 174.331 175.328 -0.097 0.000 1.286 110 H CA -0.724 55.216 56.048 -0.181 0.000 1.120 110 H CB 1.838 31.436 29.762 -0.273 0.000 1.860 110 H HN 1.266 nan 8.280 nan 0.000 0.542 111 V N -0.903 118.896 119.914 -0.193 0.000 2.680 111 V HA 0.555 4.700 4.120 0.041 0.000 0.309 111 V C -0.488 175.522 176.094 -0.140 0.000 1.052 111 V CA -0.953 61.219 62.300 -0.213 0.000 0.908 111 V CB 1.796 33.533 31.823 -0.143 0.000 1.001 111 V HN 0.930 nan 8.190 nan 0.000 0.431 112 E N 4.282 124.410 120.200 -0.121 0.000 2.109 112 E HA 0.544 4.919 4.350 0.041 0.000 0.278 112 E C -0.859 175.655 176.600 -0.143 0.000 0.954 112 E CA -0.508 55.852 56.400 -0.067 0.000 0.779 112 E CB 1.948 31.652 29.700 0.006 0.000 1.093 112 E HN 0.627 nan 8.360 nan 0.000 0.401 113 L N 4.026 125.129 121.223 -0.200 0.000 2.439 113 L HA 0.366 4.730 4.340 0.041 0.000 0.261 113 L C -1.907 174.896 176.870 -0.112 0.000 1.153 113 L CA -2.115 52.588 54.840 -0.228 0.000 0.808 113 L CB -0.067 41.791 42.059 -0.335 0.000 1.126 113 L HN 0.267 nan 8.230 nan 0.000 0.460 114 P HA 0.035 nan 4.420 nan 0.000 0.270 114 P C -1.042 176.248 177.300 -0.016 0.000 1.223 114 P CA -0.249 62.835 63.100 -0.027 0.000 0.785 114 P CB 0.312 32.012 31.700 0.000 0.000 0.923 115 Q N 1.310 121.108 119.800 -0.004 0.000 3.184 115 Q HA 0.163 4.528 4.340 0.041 0.000 0.288 115 Q C -0.444 175.573 176.000 0.028 0.000 1.412 115 Q CA 0.310 56.116 55.803 0.006 0.000 0.991 115 Q CB -0.221 28.519 28.738 0.003 0.000 1.688 115 Q HN 0.330 nan 8.270 nan 0.000 0.554 116 D N 0.267 120.693 120.400 0.044 0.000 2.738 116 D HA 0.045 4.710 4.640 0.041 0.000 0.218 116 D C 0.046 176.415 176.300 0.115 0.000 1.345 116 D CA -0.185 53.855 54.000 0.068 0.000 0.943 116 D CB 1.246 42.077 40.800 0.051 0.000 1.514 116 D HN 0.170 nan 8.370 nan 0.000 0.585 117 E N 1.751 122.048 120.200 0.162 0.000 2.072 117 E HA -0.132 4.243 4.350 0.041 0.000 0.191 117 E C 1.815 178.539 176.600 0.207 0.000 0.985 117 E CA 1.244 57.829 56.400 0.309 0.000 0.801 117 E CB 0.218 30.137 29.700 0.365 0.000 0.750 117 E HN 0.544 nan 8.360 nan 0.000 0.452 118 A N 1.279 124.142 122.820 0.071 0.000 1.933 118 A HA -0.245 4.100 4.320 0.041 0.000 0.218 118 A C 2.045 179.653 177.584 0.040 0.000 1.175 118 A CA 1.350 53.381 52.037 -0.009 0.000 0.628 118 A CB -0.378 18.610 19.000 -0.020 0.000 0.814 118 A HN 0.177 nan 8.150 nan 0.000 0.444 119 Q N -0.584 119.264 119.800 0.081 0.000 2.119 119 Q HA -0.058 4.307 4.340 0.041 0.000 0.201 119 Q C 2.002 178.101 176.000 0.165 0.000 0.972 119 Q CA 1.357 57.223 55.803 0.106 0.000 0.847 119 Q CB -0.305 28.483 28.738 0.083 0.000 0.903 119 Q HN 0.739 nan 8.270 nan 0.000 0.433 120 I N 0.821 121.499 120.570 0.179 0.000 2.179 120 I HA -0.287 3.908 4.170 0.041 0.000 0.242 120 I C 2.459 178.790 176.117 0.357 0.000 1.088 120 I CA 1.057 62.492 61.300 0.226 0.000 1.357 120 I CB -0.418 37.672 38.000 0.151 0.000 1.051 120 I HN 0.156 nan 8.210 nan 0.000 0.409 121 A N 0.731 123.743 122.820 0.320 0.000 1.902 121 A HA -0.174 4.170 4.320 0.041 0.000 0.217 121 A C 2.550 180.221 177.584 0.145 0.000 1.181 121 A CA 1.901 53.988 52.037 0.084 0.000 0.623 121 A CB -0.901 17.701 19.000 -0.663 0.000 0.818 121 A HN 0.434 nan 8.150 nan 0.000 0.443 122 A N -1.715 121.182 122.820 0.128 0.000 1.902 122 A HA -0.186 4.159 4.320 0.041 0.000 0.217 122 A C 2.014 179.749 177.584 0.252 0.000 1.181 122 A CA 1.533 53.668 52.037 0.164 0.000 0.623 122 A CB -0.888 18.184 19.000 0.120 0.000 0.818 122 A HN 0.837 nan 8.150 nan 0.000 0.443 123 W N 0.223 121.600 121.300 0.129 0.000 2.379 123 W HA -0.118 4.591 4.660 0.082 0.000 0.307 123 W C 1.941 178.577 176.519 0.195 0.000 1.200 123 W CA 1.675 59.098 57.345 0.131 0.000 1.297 123 W CB -0.197 29.322 29.460 0.098 0.000 1.140 123 W HN 0.312 nan 8.180 nan 0.000 0.507 124 L N 0.932 122.529 121.223 0.623 0.000 2.083 124 L HA -0.148 4.217 4.340 0.041 0.000 0.209 124 L C 2.426 179.657 176.870 0.601 0.000 1.083 124 L CA 2.117 57.330 54.840 0.622 0.000 0.752 124 L CB -0.841 41.625 42.059 0.679 0.000 0.899 124 L HN 0.054 nan 8.230 nan 0.000 0.433 125 A N -1.067 122.048 122.820 0.490 0.000 1.978 125 A HA -0.134 4.211 4.320 0.041 0.000 0.220 125 A C 2.092 179.876 177.584 0.332 0.000 1.170 125 A CA 2.049 54.316 52.037 0.384 0.000 0.636 125 A CB -0.596 18.579 19.000 0.292 0.000 0.810 125 A HN 0.371 nan 8.150 nan 0.000 0.448 126 V N -0.282 119.745 119.914 0.188 0.000 2.690 126 V HA -0.027 4.118 4.120 0.041 0.000 0.240 126 V C 1.599 177.659 176.094 -0.058 0.000 1.078 126 V CA 1.387 63.718 62.300 0.052 0.000 1.102 126 V CB -0.433 31.343 31.823 -0.080 0.000 0.800 126 V HN 0.548 nan 8.190 nan 0.000 0.479 127 N N -0.098 118.400 118.700 -0.337 0.000 2.254 127 N HA 0.302 5.067 4.740 0.041 0.000 0.190 127 N C 0.853 176.090 175.510 -0.455 0.000 1.107 127 N CA 1.053 53.726 53.050 -0.629 0.000 0.869 127 N CB 1.720 39.239 38.487 -1.614 0.000 0.983 127 N HN 0.520 nan 8.380 nan 0.000 0.487 128 G N 1.314 109.956 108.800 -0.263 0.000 2.566 128 G HA2 -0.161 3.823 3.960 0.041 0.000 0.599 128 G HA3 -0.161 3.823 3.960 0.041 0.000 0.599 128 G C -3.082 171.766 174.900 -0.088 0.000 1.292 128 G CA -1.125 43.606 45.100 -0.615 0.000 0.922 128 G HN -0.081 nan 8.290 nan 0.000 0.514 129 P HA 0.378 nan 4.420 nan 0.000 0.266 129 P C -0.136 177.279 177.300 0.193 0.000 1.193 129 P CA -0.137 63.033 63.100 0.117 0.000 0.770 129 P CB 0.912 32.656 31.700 0.073 0.000 0.836 130 V N 2.515 122.542 119.914 0.189 0.000 2.540 130 V HA 0.556 4.701 4.120 0.041 0.000 0.302 130 V C 0.201 176.333 176.094 0.063 0.000 1.035 130 V CA -0.998 61.370 62.300 0.112 0.000 0.873 130 V CB 1.659 33.524 31.823 0.070 0.000 0.992 130 V HN 0.615 nan 8.190 nan 0.000 0.428 131 A N 4.778 127.645 122.820 0.078 0.000 2.450 131 A HA 0.684 5.028 4.320 0.041 0.000 0.255 131 A C -0.134 177.444 177.584 -0.010 0.000 1.096 131 A CA -0.088 51.987 52.037 0.062 0.000 0.778 131 A CB 0.369 19.466 19.000 0.162 0.000 1.031 131 A HN 1.503 nan 8.150 nan 0.000 0.494 132 V N -0.684 119.195 119.914 -0.059 0.000 3.007 132 V HA 0.932 5.077 4.120 0.041 0.000 0.311 132 V C 0.032 176.056 176.094 -0.116 0.000 1.120 132 V CA -0.508 61.733 62.300 -0.098 0.000 0.980 132 V CB 1.302 33.036 31.823 -0.149 0.000 1.033 132 V HN 1.616 nan 8.190 nan 0.000 0.429 133 A N 2.370 125.123 122.820 -0.113 0.000 2.303 133 A HA 0.980 5.325 4.320 0.041 0.000 0.317 133 A C -0.105 177.398 177.584 -0.134 0.000 1.149 133 A CA -0.072 51.888 52.037 -0.129 0.000 0.822 133 A CB 1.391 20.332 19.000 -0.098 0.000 1.131 133 A HN 2.336 nan 8.150 nan 0.000 0.493 134 V N -1.001 118.805 119.914 -0.179 0.000 3.130 134 V HA 0.618 4.763 4.120 0.041 0.000 0.310 134 V C -0.773 175.188 176.094 -0.220 0.000 1.158 134 V CA -0.984 61.197 62.300 -0.197 0.000 1.029 134 V CB 1.944 33.594 31.823 -0.287 0.000 1.057 134 V HN 0.763 nan 8.190 nan 0.000 0.436 135 D N 1.831 122.117 120.400 -0.191 0.000 2.352 135 D HA 0.614 5.279 4.640 0.041 0.000 0.245 135 D C 0.258 176.321 176.300 -0.394 0.000 1.224 135 D CA 0.558 54.444 54.000 -0.190 0.000 0.879 135 D CB 1.095 41.847 40.800 -0.080 0.000 1.057 135 D HN 1.087 nan 8.370 nan 0.000 0.491 140 S N 0.761 116.599 115.700 0.230 0.000 2.558 140 S HA 0.185 4.680 4.470 0.041 0.000 0.217 140 S C 0.577 175.489 174.600 0.520 0.000 0.975 140 S CA 0.173 58.571 58.200 0.330 0.000 0.912 140 S CB -0.478 62.910 63.200 0.313 0.000 0.776 140 S HN 0.634 nan 8.310 nan 0.000 0.526 141 W N 1.672 123.122 121.300 0.251 0.000 2.699 141 W HA 0.213 4.899 4.660 0.042 0.000 0.249 141 W C 1.511 178.410 176.519 0.633 0.000 1.280 141 W CA -0.005 57.591 57.345 0.419 0.000 1.345 141 W CB -0.622 29.002 29.460 0.274 0.000 1.128 141 W HN 0.282 nan 8.180 nan 0.000 0.642 142 M N -0.902 119.077 119.600 0.631 0.000 2.686 142 M HA 0.009 4.513 4.480 0.041 0.000 0.246 142 M C 1.589 178.107 176.300 0.363 0.000 1.096 142 M CA 1.067 56.643 55.300 0.460 0.000 1.076 142 M CB -1.492 31.242 32.600 0.223 0.000 1.504 142 M HN -0.073 nan 8.290 nan 0.000 0.524 143 T N -1.088 113.678 114.554 0.353 0.000 3.054 143 T HA 0.038 4.412 4.350 0.041 0.000 0.255 143 T C -0.164 174.648 174.700 0.186 0.000 1.035 143 T CA -0.323 61.911 62.100 0.225 0.000 0.941 143 T CB -0.015 68.958 68.868 0.176 0.000 1.026 143 T HN 0.211 nan 8.240 nan 0.000 0.533 144 Y N 2.551 122.915 120.300 0.107 0.000 2.442 144 Y HA 0.370 4.947 4.550 0.045 0.000 0.330 144 Y C 1.429 177.158 175.900 -0.285 0.000 1.129 144 Y CA 0.290 58.317 58.100 -0.122 0.000 1.365 144 Y CB 1.168 39.478 38.460 -0.250 0.000 1.233 144 Y HN 0.134 nan 8.280 nan 0.000 0.529 145 T N 1.299 115.319 114.554 -0.890 0.000 3.004 145 T HA 0.614 4.988 4.350 0.041 0.000 0.266 145 T C 0.471 174.591 174.700 -0.966 0.000 0.986 145 T CA 0.201 61.835 62.100 -0.776 0.000 0.902 145 T CB -0.187 68.448 68.868 -0.389 0.000 1.118 145 T HN 1.224 nan 8.240 nan 0.000 0.522 146 G N -0.728 107.188 108.800 -1.474 0.000 2.369 146 G HA2 0.497 4.482 3.960 0.041 0.000 0.307 146 G HA3 0.497 4.482 3.960 0.041 0.000 0.307 146 G C 0.031 174.664 174.900 -0.446 0.000 1.327 146 G CA -0.078 44.503 45.100 -0.866 0.000 0.963 146 G HN 1.599 nan 8.290 nan 0.000 0.590 147 G N -2.299 106.390 108.800 -0.186 0.000 2.741 147 G HA2 0.229 4.214 3.960 0.041 0.000 0.222 147 G HA3 0.229 4.214 3.960 0.041 0.000 0.222 147 G C -0.077 174.825 174.900 0.003 0.000 1.364 147 G CA 0.320 45.363 45.100 -0.094 0.000 0.866 147 G HN 1.903 nan 8.290 nan 0.000 0.555 148 V N 2.061 121.958 119.914 -0.029 0.000 2.368 148 V HA 0.469 4.614 4.120 0.041 0.000 0.266 148 V C 1.305 177.442 176.094 0.072 0.000 1.045 148 V CA 0.407 62.707 62.300 -0.001 0.000 0.899 148 V CB 0.964 32.784 31.823 -0.005 0.000 1.006 148 V HN 0.854 nan 8.190 nan 0.000 0.470 152 S N 0.430 116.189 115.700 0.099 0.000 3.812 152 S HA -0.163 4.332 4.470 0.041 0.000 0.341 152 S C 0.451 175.123 174.600 0.120 0.000 1.057 152 S CA 0.443 58.701 58.200 0.096 0.000 1.015 152 S CB -2.879 60.369 63.200 0.081 0.000 0.893 152 S HN 1.647 nan 8.310 nan 0.000 0.476 153 c N 2.089 120.777 118.600 0.147 0.000 2.634 153 c HA 0.467 5.062 4.570 0.041 0.000 0.418 153 c C 1.301 175.484 174.090 0.155 0.000 1.373 153 c CA 0.054 56.498 56.329 0.192 0.000 1.756 153 c CB -0.475 42.183 42.510 0.246 0.000 2.589 153 c HN 0.735 nan 8.230 nan 0.000 0.602 154 V N 7.686 127.691 119.914 0.150 0.000 2.529 154 V HA 0.188 4.332 4.120 0.041 0.000 0.292 154 V C 0.566 176.710 176.094 0.082 0.000 1.028 154 V CA 0.819 63.181 62.300 0.103 0.000 1.074 154 V CB 1.066 32.943 31.823 0.090 0.000 0.958 154 V HN 0.994 nan 8.190 nan 0.000 0.481 155 S N 4.856 120.594 115.700 0.063 0.000 2.664 155 S HA 0.270 4.765 4.470 0.041 0.000 0.262 155 S C -0.310 174.308 174.600 0.030 0.000 1.229 155 S CA -0.539 57.691 58.200 0.049 0.000 1.151 155 S CB 0.896 64.135 63.200 0.064 0.000 1.054 155 S HN 0.821 nan 8.310 nan 0.000 0.483 156 Q N 3.801 123.593 119.800 -0.014 0.000 2.271 156 Q HA 0.250 4.615 4.340 0.041 0.000 0.273 156 Q C -0.629 175.347 176.000 -0.041 0.000 1.051 156 Q CA -0.182 55.607 55.803 -0.024 0.000 0.901 156 Q CB 0.384 29.110 28.738 -0.021 0.000 1.174 156 Q HN 0.594 nan 8.270 nan 0.000 0.385 157 L N 4.663 125.859 121.223 -0.045 0.000 2.499 157 L HA -0.031 4.334 4.340 0.041 0.000 0.273 157 L C 0.504 177.340 176.870 -0.057 0.000 1.195 157 L CA 0.395 55.198 54.840 -0.061 0.000 0.882 157 L CB 0.225 42.249 42.059 -0.058 0.000 1.133 157 L HN 0.855 nan 8.230 nan 0.000 0.483 158 D N -0.526 119.837 120.400 -0.062 0.000 2.480 158 D HA 0.062 4.727 4.640 0.041 0.000 0.276 158 D C -0.135 176.183 176.300 0.032 0.000 1.294 158 D CA -0.222 53.761 54.000 -0.028 0.000 0.829 158 D CB 0.115 40.894 40.800 -0.035 0.000 1.242 158 D HN 0.465 nan 8.370 nan 0.000 0.513 159 H N -0.099 118.873 119.070 -0.163 0.000 3.042 159 H HA 0.619 5.204 4.556 0.049 0.000 0.345 159 H C -0.668 174.547 175.328 -0.188 0.000 1.052 159 H CA -0.434 55.501 56.048 -0.189 0.000 1.311 159 H CB 1.862 31.418 29.762 -0.342 0.000 1.810 159 H HN 0.083 nan 8.280 nan 0.000 0.505 160 G N 3.247 111.791 108.800 -0.427 0.000 2.338 160 G HA2 0.561 4.546 3.960 0.041 0.000 0.298 160 G HA3 0.561 4.546 3.960 0.041 0.000 0.298 160 G C -0.592 174.004 174.900 -0.508 0.000 1.140 160 G CA 0.107 44.995 45.100 -0.353 0.000 0.860 160 G HN 0.759 nan 8.290 nan 0.000 0.470 161 V N 0.112 119.835 119.914 -0.318 0.000 3.080 161 V HA 0.851 4.996 4.120 0.041 0.000 0.311 161 V C -1.327 174.719 176.094 -0.080 0.000 1.389 161 V CA -1.312 60.857 62.300 -0.218 0.000 1.049 161 V CB 1.677 33.410 31.823 -0.151 0.000 1.078 161 V HN 0.755 nan 8.190 nan 0.000 0.468 162 L N 1.078 122.296 121.223 -0.008 0.000 2.404 162 L HA 0.712 5.077 4.340 0.041 0.000 0.272 162 L C -1.082 175.854 176.870 0.110 0.000 0.980 162 L CA -0.490 54.381 54.840 0.052 0.000 0.836 162 L CB 1.366 43.470 42.059 0.075 0.000 1.238 162 L HN 0.749 nan 8.230 nan 0.000 0.408 163 L N 5.535 126.814 121.223 0.092 0.000 2.418 163 L HA 0.233 4.598 4.340 0.041 0.000 0.274 163 L C 0.923 177.963 176.870 0.284 0.000 1.135 163 L CA 0.627 55.559 54.840 0.154 0.000 0.870 163 L CB 1.472 43.544 42.059 0.021 0.000 1.154 163 L HN 0.612 nan 8.230 nan 0.000 0.462 164 V N 0.872 121.007 119.914 0.368 0.000 3.477 164 V HA 0.818 4.963 4.120 0.041 0.000 0.297 164 V C 0.546 176.929 176.094 0.483 0.000 1.433 164 V CA 0.549 63.105 62.300 0.427 0.000 1.052 164 V CB 0.007 32.056 31.823 0.376 0.000 0.895 164 V HN 0.791 nan 8.190 nan 0.000 0.438 165 G N 0.050 109.134 108.800 0.474 0.000 2.322 165 G HA2 0.554 4.539 3.960 0.041 0.000 0.295 165 G HA3 0.554 4.539 3.960 0.041 0.000 0.295 165 G C -1.783 173.398 174.900 0.469 0.000 1.369 165 G CA -0.119 45.182 45.100 0.335 0.000 0.821 165 G HN 1.129 nan 8.290 nan 0.000 0.536 166 Y N -3.014 117.355 120.300 0.115 0.000 2.558 166 Y HA 0.688 5.262 4.550 0.040 0.000 0.333 166 Y C 1.159 176.865 175.900 -0.323 0.000 1.125 166 Y CA -0.203 57.826 58.100 -0.118 0.000 1.039 166 Y CB 1.083 39.318 38.460 -0.374 0.000 1.331 166 Y HN 1.714 nan 8.280 nan 0.000 0.456 167 A N 1.261 124.110 122.820 0.048 0.000 2.000 167 A HA -0.235 4.110 4.320 0.041 0.000 0.235 167 A C 0.603 178.209 177.584 0.037 0.000 1.669 167 A CA 2.543 54.600 52.037 0.034 0.000 0.728 167 A CB -1.380 17.642 19.000 0.035 0.000 0.836 167 A HN 0.802 nan 8.150 nan 0.000 0.534 168 V N 1.055 121.011 119.914 0.069 0.000 2.334 168 V HA 0.336 4.480 4.120 0.041 0.000 0.281 168 V C -2.440 173.710 176.094 0.092 0.000 1.016 168 V CA -1.699 60.645 62.300 0.074 0.000 0.832 168 V CB 1.284 33.160 31.823 0.087 0.000 0.999 168 V HN 0.159 nan 8.190 nan 0.000 0.439 169 P HA 0.159 nan 4.420 nan 0.000 0.266 169 P C -1.250 176.034 177.300 -0.026 0.000 1.193 169 P CA 0.379 63.420 63.100 -0.098 0.000 0.770 169 P CB 0.153 31.773 31.700 -0.134 0.000 0.836 170 Y N -1.141 119.102 120.300 -0.095 0.000 2.588 170 Y HA 0.695 5.269 4.550 0.040 0.000 0.343 170 Y C -1.430 174.418 175.900 -0.086 0.000 1.065 170 Y CA -1.676 56.390 58.100 -0.058 0.000 1.038 170 Y CB 0.618 39.093 38.460 0.025 0.000 1.297 170 Y HN 0.321 nan 8.280 nan 0.000 0.467 171 W N 2.211 123.718 121.300 0.346 0.000 2.449 171 W HA 0.743 5.437 4.660 0.057 0.000 0.331 171 W C -0.873 175.847 176.519 0.336 0.000 1.119 171 W CA -0.759 56.770 57.345 0.307 0.000 1.240 171 W CB 1.551 31.142 29.460 0.219 0.000 1.251 171 W HN 0.361 nan 8.180 nan 0.000 0.576 172 I N 4.215 125.141 120.570 0.594 0.000 2.362 172 I HA 0.383 4.578 4.170 0.041 0.000 0.289 172 I C -0.418 175.926 176.117 0.377 0.000 0.994 172 I CA -0.683 60.854 61.300 0.396 0.000 1.158 172 I CB 0.666 38.848 38.000 0.304 0.000 1.315 172 I HN 0.141 nan 8.210 nan 0.000 0.451 173 I N 5.896 126.659 120.570 0.322 0.000 2.466 173 I HA 0.327 4.522 4.170 0.041 0.000 0.289 173 I C -0.139 176.152 176.117 0.290 0.000 1.026 173 I CA -0.870 60.594 61.300 0.272 0.000 1.078 173 I CB 2.079 40.192 38.000 0.188 0.000 1.249 173 I HN 0.520 nan 8.210 nan 0.000 0.429 174 K N 4.956 125.482 120.400 0.211 0.000 2.316 174 K HA 0.201 4.546 4.320 0.041 0.000 0.289 174 K C -0.452 176.064 176.600 -0.140 0.000 1.070 174 K CA -0.232 55.980 56.287 -0.125 0.000 0.928 174 K CB 0.580 33.075 32.500 -0.008 0.000 1.039 174 K HN 0.485 nan 8.250 nan 0.000 0.480 175 N N 0.734 119.300 118.700 -0.223 0.000 2.502 175 N HA 0.192 4.956 4.740 0.041 0.000 0.280 175 N C -0.616 174.714 175.510 -0.300 0.000 1.223 175 N CA -0.529 52.356 53.050 -0.275 0.000 0.966 175 N CB 1.456 39.690 38.487 -0.421 0.000 1.203 175 N HN 0.490 nan 8.380 nan 0.000 0.565 176 S N -0.289 115.187 115.700 -0.373 0.000 2.581 176 S HA 0.275 4.770 4.470 0.041 0.000 0.245 176 S C -0.533 174.013 174.600 -0.090 0.000 1.115 176 S CA -0.639 57.367 58.200 -0.322 0.000 1.093 176 S CB -0.497 62.394 63.200 -0.516 0.000 0.853 176 S HN 0.532 nan 8.310 nan 0.000 0.479 177 W N 3.332 124.461 121.300 -0.284 0.000 2.693 177 W HA 0.375 5.062 4.660 0.044 0.000 0.415 177 W C 0.732 177.191 176.519 -0.101 0.000 0.932 177 W CA -0.212 56.968 57.345 -0.275 0.000 2.200 177 W CB -1.151 27.982 29.460 -0.545 0.000 1.188 177 W HN 0.697 nan 8.180 nan 0.000 0.665 178 T N -3.907 110.716 114.554 0.114 0.000 0.541 178 T HA -0.255 4.120 4.350 0.041 0.000 0.774 178 T C 0.889 175.688 174.700 0.165 0.000 0.992 178 T CA 0.785 62.950 62.100 0.108 0.000 4.077 178 T CB -0.832 68.099 68.868 0.105 0.000 2.303 178 T HN 0.241 nan 8.240 nan 0.000 0.398 179 T N -1.518 113.113 114.554 0.127 0.000 3.085 179 T HA 0.083 4.458 4.350 0.041 0.000 0.263 179 T C 1.655 176.449 174.700 0.156 0.000 1.127 179 T CA 1.351 63.535 62.100 0.140 0.000 1.103 179 T CB -0.153 68.779 68.868 0.108 0.000 0.921 179 T HN 0.744 nan 8.240 nan 0.000 0.510 180 Q N -0.129 119.767 119.800 0.159 0.000 2.297 180 Q HA 0.197 4.562 4.340 0.041 0.000 0.204 180 Q C 0.231 176.347 176.000 0.193 0.000 0.962 180 Q CA 0.350 56.238 55.803 0.141 0.000 0.879 180 Q CB -0.258 28.549 28.738 0.115 0.000 0.947 180 Q HN 0.822 nan 8.270 nan 0.000 0.462 181 W N 0.606 121.963 121.300 0.095 0.000 2.315 181 W HA 0.434 5.120 4.660 0.043 0.000 0.316 181 W C 1.054 177.654 176.519 0.135 0.000 1.211 181 W CA 1.047 58.478 57.345 0.143 0.000 1.201 181 W CB 0.376 29.989 29.460 0.256 0.000 1.184 181 W HN 0.344 nan 8.180 nan 0.000 0.544 182 G N 3.870 112.222 108.800 -0.746 0.000 2.547 182 G HA2 -0.316 3.669 3.960 0.041 0.000 0.271 182 G HA3 -0.316 3.669 3.960 0.041 0.000 0.271 182 G C -0.443 174.310 174.900 -0.243 0.000 1.209 182 G CA 0.149 44.834 45.100 -0.692 0.000 0.959 182 G HN 0.668 nan 8.290 nan 0.000 0.563 183 E N 1.837 122.016 120.200 -0.035 0.000 2.026 183 E HA 0.394 4.769 4.350 0.041 0.000 0.253 183 E C -0.037 176.652 176.600 0.148 0.000 1.056 183 E CA -0.118 56.298 56.400 0.027 0.000 0.927 183 E CB 0.377 30.103 29.700 0.043 0.000 1.172 183 E HN 0.426 nan 8.360 nan 0.000 0.445 184 E N 1.151 121.421 120.200 0.117 0.000 2.440 184 E HA -0.278 4.097 4.350 0.041 0.000 0.246 184 E C 0.788 177.530 176.600 0.237 0.000 1.165 184 E CA 1.104 57.608 56.400 0.173 0.000 0.726 184 E CB -1.614 28.189 29.700 0.170 0.000 1.271 184 E HN 1.044 nan 8.360 nan 0.000 0.397 185 G N -1.604 107.330 108.800 0.224 0.000 2.194 185 G HA2 -0.344 3.641 3.960 0.041 0.000 0.236 185 G HA3 -0.344 3.641 3.960 0.041 0.000 0.236 185 G C -0.010 174.923 174.900 0.054 0.000 0.987 185 G CA 0.302 45.517 45.100 0.192 0.000 0.635 185 G HN 0.265 nan 8.290 nan 0.000 0.520 186 Y N -0.245 120.176 120.300 0.202 0.000 2.453 186 Y HA 0.769 5.343 4.550 0.040 0.000 0.326 186 Y C 0.607 176.542 175.900 0.059 0.000 1.186 186 Y CA -0.755 57.427 58.100 0.138 0.000 1.200 186 Y CB 1.560 40.070 38.460 0.083 0.000 1.247 186 Y HN 0.254 nan 8.280 nan 0.000 0.482 187 I N 2.025 122.629 120.570 0.058 0.000 2.582 187 I HA 0.517 4.711 4.170 0.041 0.000 0.292 187 I C -1.226 174.757 176.117 -0.224 0.000 1.066 187 I CA -0.913 60.151 61.300 -0.394 0.000 1.053 187 I CB 1.337 38.730 38.000 -1.012 0.000 1.241 187 I HN 0.625 nan 8.210 nan 0.000 0.421 188 R N 7.794 128.152 120.500 -0.236 0.000 2.338 188 R HA 0.625 4.989 4.340 0.041 0.000 0.317 188 R C -0.773 175.459 176.300 -0.113 0.000 0.968 188 R CA -0.634 55.403 56.100 -0.105 0.000 0.849 188 R CB 1.740 31.892 30.300 -0.248 0.000 1.128 188 R HN 0.613 nan 8.270 nan 0.000 0.448 189 I N -1.020 119.590 120.570 0.066 0.000 2.740 189 I HA 0.696 4.891 4.170 0.041 0.000 0.303 189 I C -0.063 176.199 176.117 0.242 0.000 1.044 189 I CA -1.237 60.138 61.300 0.124 0.000 1.064 189 I CB 2.063 40.164 38.000 0.169 0.000 1.249 189 I HN 0.551 nan 8.210 nan 0.000 0.433 190 A N 4.125 127.062 122.820 0.196 0.000 2.483 190 A HA 0.269 4.613 4.320 0.041 0.000 0.238 190 A C -0.074 177.628 177.584 0.196 0.000 1.070 190 A CA -0.145 51.998 52.037 0.176 0.000 0.770 190 A CB 0.303 19.380 19.000 0.129 0.000 1.008 190 A HN 0.848 nan 8.150 nan 0.000 0.497 191 K N 0.880 121.312 120.400 0.054 0.000 2.221 191 K HA 0.540 4.885 4.320 0.041 0.000 0.258 191 K C 0.632 177.216 176.600 -0.028 0.000 0.944 191 K CA 0.203 56.434 56.287 -0.094 0.000 0.823 191 K CB 0.942 33.079 32.500 -0.606 0.000 1.113 191 K HN 1.559 nan 8.250 nan 0.000 0.431 192 G N 1.718 110.552 108.800 0.057 0.000 2.184 192 G HA2 -0.222 3.762 3.960 0.041 0.000 0.206 192 G HA3 -0.222 3.762 3.960 0.041 0.000 0.206 192 G C -0.290 174.655 174.900 0.075 0.000 0.995 192 G CA 0.185 45.312 45.100 0.044 0.000 0.651 192 G HN 0.889 nan 8.290 nan 0.000 0.511 199 Q N 0.351 120.257 119.800 0.176 0.000 2.300 199 Q HA 0.113 4.478 4.340 0.041 0.000 0.280 199 Q C 0.777 176.885 176.000 0.179 0.000 1.033 199 Q CA 0.641 56.553 55.803 0.180 0.000 0.903 199 Q CB 0.299 29.166 28.738 0.216 0.000 1.195 199 Q HN 0.601 nan 8.270 nan 0.000 0.386 200 c N 1.201 119.897 118.600 0.160 0.000 4.326 200 c HA -0.220 4.374 4.570 0.041 0.000 0.284 200 c C 1.094 175.216 174.090 0.052 0.000 1.419 200 c CA 0.330 56.735 56.329 0.127 0.000 1.920 200 c CB -2.886 39.760 42.510 0.226 0.000 1.306 200 c HN 1.023 nan 8.230 nan 0.000 0.786 201 L N -3.099 118.157 121.223 0.055 0.000 4.040 201 L HA -0.264 4.101 4.340 0.041 0.000 0.410 201 L C 1.489 178.359 176.870 0.001 0.000 1.187 201 L CA 0.622 55.476 54.840 0.023 0.000 0.956 201 L CB -1.835 40.224 42.059 -0.001 0.000 2.022 201 L HN 0.523 nan 8.230 nan 0.000 0.897 202 V N 1.227 121.148 119.914 0.012 0.000 2.568 202 V HA -0.252 3.892 4.120 0.041 0.000 0.253 202 V C 2.424 178.458 176.094 -0.099 0.000 1.072 202 V CA 2.644 64.905 62.300 -0.065 0.000 1.084 202 V CB -0.247 31.519 31.823 -0.096 0.000 0.676 202 V HN 0.727 nan 8.190 nan 0.000 0.469 203 K N -0.888 119.496 120.400 -0.026 0.000 2.459 203 K HA -0.020 4.324 4.320 0.041 0.000 0.193 203 K C 1.523 178.106 176.600 -0.030 0.000 1.030 203 K CA 1.073 57.348 56.287 -0.020 0.000 1.026 203 K CB -0.130 32.398 32.500 0.046 0.000 0.809 203 K HN 0.519 nan 8.250 nan 0.000 0.504 204 E N 0.907 121.088 120.200 -0.031 0.000 2.158 204 E HA -0.094 4.281 4.350 0.041 0.000 0.191 204 E C 0.077 176.656 176.600 -0.036 0.000 0.982 204 E CA 0.790 57.175 56.400 -0.026 0.000 0.823 204 E CB 0.265 29.952 29.700 -0.021 0.000 0.766 204 E HN 0.257 nan 8.360 nan 0.000 0.468 205 E N 0.255 120.425 120.200 -0.050 0.000 3.909 205 E HA 0.288 4.663 4.350 0.041 0.000 0.236 205 E C -1.560 175.006 176.600 -0.057 0.000 1.222 205 E CA -0.192 56.180 56.400 -0.047 0.000 1.205 205 E CB 0.876 30.548 29.700 -0.047 0.000 1.249 205 E HN 0.140 nan 8.360 nan 0.000 0.411 206 A N 1.352 124.130 122.820 -0.069 0.000 2.290 206 A HA 0.798 5.143 4.320 0.041 0.000 0.310 206 A C -0.194 177.339 177.584 -0.086 0.000 1.202 206 A CA -0.095 51.886 52.037 -0.093 0.000 0.837 206 A CB 0.739 19.660 19.000 -0.131 0.000 1.139 206 A HN 0.490 nan 8.150 nan 0.000 0.509 207 S N 0.687 116.357 115.700 -0.051 0.000 2.615 207 S HA 0.836 5.331 4.470 0.041 0.000 0.269 207 S C -0.676 173.899 174.600 -0.043 0.000 1.161 207 S CA -0.272 57.913 58.200 -0.025 0.000 0.817 207 S CB 1.460 64.769 63.200 0.182 0.000 1.131 207 S HN 1.675 nan 8.310 nan 0.000 0.467 208 S N -0.177 115.422 115.700 -0.168 0.000 2.536 208 S HA 0.732 5.227 4.470 0.041 0.000 0.271 208 S C -0.252 174.048 174.600 -0.501 0.000 1.134 208 S CA -0.183 57.867 58.200 -0.250 0.000 0.897 208 S CB 1.201 64.298 63.200 -0.171 0.000 1.094 208 S HN 1.723 nan 8.310 nan 0.000 0.473 209 A N 2.631 124.947 122.820 -0.840 0.000 2.466 209 A HA 0.556 4.901 4.320 0.041 0.000 0.238 209 A C -0.300 177.200 177.584 -0.139 0.000 1.074 209 A CA -0.120 51.557 52.037 -0.601 0.000 0.774 209 A CB 0.080 18.804 19.000 -0.461 0.000 1.015 209 A HN 0.932 nan 8.150 nan 0.000 0.498 210 V N 2.433 122.310 119.914 -0.062 0.000 2.448 210 V HA 0.385 4.530 4.120 0.041 0.000 0.295 210 V C -0.238 175.887 176.094 0.052 0.000 1.025 210 V CA -0.495 61.823 62.300 0.030 0.000 0.859 210 V CB 1.463 33.306 31.823 0.035 0.000 0.988 210 V HN 0.626 nan 8.190 nan 0.000 0.431 211 V N 4.266 124.232 119.914 0.086 0.000 2.394 211 V HA 0.684 4.828 4.120 0.041 0.000 0.282 211 V C 0.892 177.044 176.094 0.096 0.000 1.031 211 V CA -0.109 62.275 62.300 0.141 0.000 0.881 211 V CB 1.544 33.503 31.823 0.227 0.000 0.982 211 V HN 0.958 nan 8.190 nan 0.000 0.451 212 G N 0.000 108.861 108.800 0.102 0.000 5.446 212 G HA2 0.000 3.985 3.960 0.041 0.000 0.244 212 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 212 G CA 0.000 45.138 45.100 0.063 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925