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 2q0q_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.492 177.584 -0.153 0.000 1.274 2 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 3 K N 0.983 121.228 120.400 -0.260 0.000 2.322 3 K HA 0.414 4.734 4.320 -0.000 0.000 0.283 3 K C -0.504 176.082 176.600 -0.024 0.000 1.042 3 K CA -0.095 56.092 56.287 -0.168 0.000 0.958 3 K CB 0.814 33.162 32.500 -0.253 0.000 0.984 3 K HN 0.558 nan 8.250 nan 0.000 0.473 4 R N 2.999 123.499 120.500 0.000 0.000 2.338 4 R HA 0.426 4.766 4.340 -0.000 0.000 0.317 4 R C -0.336 175.994 176.300 0.051 0.000 0.968 4 R CA -0.780 55.334 56.100 0.023 0.000 0.849 4 R CB 0.942 31.230 30.300 -0.019 0.000 1.128 4 R HN 0.385 nan 8.270 nan 0.000 0.448 5 I N 4.746 125.356 120.570 0.067 0.000 2.410 5 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 5 I C -0.605 175.537 176.117 0.042 0.000 1.009 5 I CA -0.975 60.371 61.300 0.076 0.000 1.111 5 I CB 1.347 39.412 38.000 0.108 0.000 1.262 5 I HN 0.459 nan 8.210 nan 0.000 0.443 6 L N 7.236 128.486 121.223 0.046 0.000 2.257 6 L HA 0.499 4.839 4.340 -0.000 0.000 0.290 6 L C -0.501 176.440 176.870 0.120 0.000 1.044 6 L CA 0.168 55.030 54.840 0.036 0.000 0.810 6 L CB 0.977 43.054 42.059 0.030 0.000 1.193 6 L HN 0.633 nan 8.230 nan 0.000 0.425 7 C N 5.820 125.191 119.300 0.118 0.000 2.225 7 C HA 0.380 4.840 4.460 -0.000 0.000 0.328 7 C C -0.176 174.961 174.990 0.245 0.000 1.187 7 C CA -0.647 58.489 59.018 0.196 0.000 1.665 7 C CB -1.136 26.654 27.740 0.082 0.000 2.253 7 C HN 0.684 nan 8.230 nan 0.000 0.497 8 F N 3.315 123.350 119.950 0.141 0.000 2.388 8 F HA 0.717 5.244 4.527 -0.000 0.000 0.358 8 F C 0.539 176.434 175.800 0.157 0.000 1.122 8 F CA 0.268 58.347 58.000 0.133 0.000 1.056 8 F CB 0.586 39.662 39.000 0.127 0.000 1.155 8 F HN 0.698 nan 8.300 nan 0.000 0.461 9 G N 4.188 112.813 108.800 -0.292 0.000 2.664 9 G HA2 0.399 4.359 3.960 -0.000 0.000 0.303 9 G HA3 0.399 4.359 3.960 -0.000 0.000 0.303 9 G C -1.612 173.161 174.900 -0.211 0.000 1.243 9 G CA -0.387 44.629 45.100 -0.141 0.000 0.826 9 G HN 0.522 nan 8.290 nan 0.000 0.498 10 D N -1.640 118.735 120.400 -0.042 0.000 2.535 10 D HA 0.383 5.023 4.640 -0.000 0.000 0.240 10 D C 2.029 178.382 176.300 0.088 0.000 1.200 10 D CA 0.818 54.800 54.000 -0.030 0.000 1.088 10 D CB -0.181 40.606 40.800 -0.021 0.000 1.197 10 D HN 0.561 nan 8.370 nan 0.000 0.620 11 S N -0.725 115.042 115.700 0.112 0.000 2.400 11 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 11 S C 2.080 176.871 174.600 0.318 0.000 1.025 11 S CA 0.843 59.209 58.200 0.278 0.000 0.993 11 S CB -1.003 62.311 63.200 0.190 0.000 0.808 11 S HN 0.467 nan 8.310 nan 0.000 0.478 12 L N 0.937 122.245 121.223 0.141 0.000 2.141 12 L HA -0.063 4.276 4.340 -0.000 0.000 0.209 12 L C 2.834 179.919 176.870 0.358 0.000 1.094 12 L CA 1.488 56.338 54.840 0.018 0.000 0.763 12 L CB -1.144 40.761 42.059 -0.257 0.000 0.908 12 L HN 0.370 nan 8.230 nan 0.000 0.437 13 T N -1.745 113.008 114.554 0.332 0.000 2.894 13 T HA -0.161 4.189 4.350 -0.000 0.000 0.258 13 T C 1.371 176.071 174.700 0.001 0.000 1.043 13 T CA 0.652 62.851 62.100 0.164 0.000 1.141 13 T CB -0.260 68.716 68.868 0.181 0.000 0.873 13 T HN 0.440 nan 8.240 nan 0.000 0.449 14 W N 1.985 123.268 121.300 -0.028 0.000 2.342 14 W HA 0.015 4.675 4.660 -0.000 0.000 0.297 14 W C 1.346 177.880 176.519 0.025 0.000 1.213 14 W CA 1.547 58.883 57.345 -0.015 0.000 1.251 14 W CB -0.334 29.150 29.460 0.039 0.000 1.136 14 W HN 0.383 nan 8.180 nan 0.000 0.526 15 G N -1.002 107.896 108.800 0.164 0.000 2.288 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.205 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.205 15 G C -0.297 174.691 174.900 0.145 0.000 1.071 15 G CA -0.423 44.771 45.100 0.155 0.000 0.788 15 G HN 0.308 nan 8.290 nan 0.000 0.491 16 W N 1.483 122.921 121.300 0.230 0.000 2.397 16 W HA 0.420 5.080 4.660 -0.000 0.000 0.327 16 W C -0.054 176.318 176.519 -0.244 0.000 1.421 16 W CA -0.062 57.335 57.345 0.086 0.000 1.288 16 W CB 0.815 30.191 29.460 -0.140 0.000 1.312 16 W HN 0.208 nan 8.180 nan 0.000 0.559 17 V N 10.341 129.936 119.914 -0.531 0.000 2.455 17 V HA 0.053 4.173 4.120 -0.000 0.000 0.273 17 V C -1.585 174.429 176.094 -0.133 0.000 1.045 17 V CA -1.478 60.411 62.300 -0.685 0.000 0.976 17 V CB 0.667 31.999 31.823 -0.818 0.000 0.993 17 V HN 0.379 nan 8.190 nan 0.000 0.475 18 P HA 0.200 nan 4.420 nan 0.000 0.268 18 P C -0.680 176.754 177.300 0.224 0.000 1.204 18 P CA 0.160 63.476 63.100 0.360 0.000 0.768 18 P CB 0.735 32.657 31.700 0.370 0.000 0.842 19 V N -0.084 120.005 119.914 0.292 0.000 2.823 19 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 19 V C 1.157 177.407 176.094 0.259 0.000 1.072 19 V CA -0.728 61.694 62.300 0.204 0.000 0.937 19 V CB 1.923 33.821 31.823 0.125 0.000 1.013 19 V HN 0.405 nan 8.190 nan 0.000 0.430 20 E N 1.743 122.061 120.200 0.197 0.000 2.118 20 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 20 E C 1.006 177.764 176.600 0.263 0.000 0.992 20 E CA 1.952 58.477 56.400 0.208 0.000 0.804 20 E CB 0.016 29.803 29.700 0.144 0.000 0.741 20 E HN 1.058 nan 8.360 nan 0.000 0.458 21 D N -1.074 119.463 120.400 0.228 0.000 2.319 21 D HA 0.067 4.706 4.640 -0.000 0.000 0.230 21 D C 1.229 177.650 176.300 0.201 0.000 1.094 21 D CA 0.706 54.862 54.000 0.260 0.000 0.856 21 D CB 0.392 41.285 40.800 0.154 0.000 0.915 21 D HN 0.228 nan 8.370 nan 0.000 0.517 22 G N -0.115 108.828 108.800 0.239 0.000 3.757 22 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.215 22 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.215 22 G C 0.417 175.490 174.900 0.290 0.000 1.411 22 G CA 0.381 45.566 45.100 0.142 0.000 0.896 22 G HN 1.287 nan 8.290 nan 0.000 0.581 23 A N 0.190 123.078 122.820 0.112 0.000 2.597 23 A HA 0.796 5.116 4.320 -0.000 0.000 0.292 23 A C -2.790 174.803 177.584 0.015 0.000 1.057 23 A CA 0.154 52.280 52.037 0.149 0.000 0.674 23 A CB 1.015 20.159 19.000 0.239 0.000 1.278 23 A HN 0.803 nan 8.150 nan 0.000 0.416 24 P HA 0.733 nan 4.420 nan 0.000 0.279 24 P C -0.257 176.919 177.300 -0.205 0.000 1.276 24 P CA -0.053 62.986 63.100 -0.101 0.000 0.801 24 P CB 1.750 33.391 31.700 -0.098 0.000 1.127 25 T N -1.558 112.751 114.554 -0.409 0.000 2.618 25 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 25 T C -1.347 173.127 174.700 -0.376 0.000 1.093 25 T CA -0.358 61.459 62.100 -0.472 0.000 1.061 25 T CB 1.132 69.503 68.868 -0.827 0.000 1.498 25 T HN 0.431 nan 8.240 nan 0.000 0.494 26 E N 0.109 120.098 120.200 -0.352 0.000 2.431 26 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 26 E C -1.077 175.335 176.600 -0.313 0.000 0.953 26 E CA -0.811 55.465 56.400 -0.206 0.000 0.810 26 E CB 1.040 30.632 29.700 -0.179 0.000 1.369 26 E HN 0.464 nan 8.360 nan 0.000 0.440 27 R N 0.543 120.806 120.500 -0.395 0.000 2.404 27 R HA 0.347 4.687 4.340 -0.000 0.000 0.291 27 R C -0.702 175.325 176.300 -0.455 0.000 1.025 27 R CA -0.518 55.117 56.100 -0.775 0.000 0.991 27 R CB 0.372 30.033 30.300 -1.066 0.000 1.053 27 R HN 0.339 nan 8.270 nan 0.000 0.479 28 F N 1.988 121.740 119.950 -0.331 0.000 2.553 28 F HA 0.085 4.612 4.527 -0.000 0.000 0.356 28 F C 1.128 176.804 175.800 -0.207 0.000 1.142 28 F CA 0.484 58.371 58.000 -0.188 0.000 1.322 28 F CB 0.392 39.329 39.000 -0.105 0.000 1.126 28 F HN 0.595 nan 8.300 nan 0.000 0.599 29 A N 5.603 128.489 122.820 0.109 0.000 2.555 29 A HA 0.146 4.466 4.320 -0.000 0.000 0.233 29 A C -1.343 176.224 177.584 -0.028 0.000 1.060 29 A CA -0.943 51.099 52.037 0.008 0.000 0.759 29 A CB -0.448 18.566 19.000 0.023 0.000 0.995 29 A HN 0.596 nan 8.150 nan 0.000 0.506 30 P HA -0.185 nan 4.420 nan 0.000 0.217 30 P C 0.554 177.816 177.300 -0.063 0.000 1.148 30 P CA 1.717 64.770 63.100 -0.077 0.000 0.828 30 P CB -0.086 31.575 31.700 -0.065 0.000 0.783 31 D N -1.102 119.272 120.400 -0.043 0.000 2.347 31 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 31 D C 1.631 177.903 176.300 -0.046 0.000 0.985 31 D CA 0.415 54.392 54.000 -0.038 0.000 0.879 31 D CB -0.329 40.456 40.800 -0.026 0.000 0.919 31 D HN 0.111 nan 8.370 nan 0.000 0.526 32 V N 0.946 120.827 119.914 -0.056 0.000 2.690 32 V HA -0.019 4.101 4.120 -0.000 0.000 0.240 32 V C 1.327 177.325 176.094 -0.160 0.000 1.078 32 V CA 0.125 62.361 62.300 -0.108 0.000 1.102 32 V CB -0.176 31.589 31.823 -0.096 0.000 0.800 32 V HN 0.214 nan 8.190 nan 0.000 0.479 33 R N 1.877 122.310 120.500 -0.111 0.000 2.679 33 R HA -0.069 4.271 4.340 -0.000 0.000 0.268 33 R C 1.383 177.644 176.300 -0.065 0.000 1.044 33 R CA 0.223 56.268 56.100 -0.093 0.000 1.105 33 R CB 0.197 30.441 30.300 -0.093 0.000 0.989 33 R HN 0.671 nan 8.270 nan 0.000 0.447 34 W N 2.789 124.092 121.300 0.005 0.000 2.374 34 W HA -0.192 4.468 4.660 -0.000 0.000 0.288 34 W C 0.993 177.511 176.519 -0.001 0.000 1.218 34 W CA 1.212 58.558 57.345 0.002 0.000 1.245 34 W CB -1.127 28.367 29.460 0.057 0.000 1.126 34 W HN 0.715 nan 8.180 nan 0.000 0.545 35 T N -0.916 113.283 114.554 -0.592 0.000 2.833 35 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 35 T C 2.104 176.705 174.700 -0.166 0.000 1.054 35 T CA 1.732 63.534 62.100 -0.498 0.000 1.135 35 T CB -1.114 67.345 68.868 -0.683 0.000 0.869 35 T HN 0.230 nan 8.240 nan 0.000 0.466 36 G N 0.939 109.657 108.800 -0.137 0.000 2.395 36 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 36 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 36 G C 1.632 176.515 174.900 -0.028 0.000 1.177 36 G CA 0.636 45.691 45.100 -0.074 0.000 0.794 36 G HN 0.455 nan 8.290 nan 0.000 0.532 37 V N 0.962 120.877 119.914 0.000 0.000 2.287 37 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 37 V C 2.716 178.822 176.094 0.021 0.000 1.053 37 V CA 1.724 64.033 62.300 0.016 0.000 1.027 37 V CB -0.529 31.318 31.823 0.040 0.000 0.646 37 V HN 0.350 nan 8.190 nan 0.000 0.447 38 L N 0.917 122.181 121.223 0.069 0.000 2.013 38 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 38 L C 2.444 179.301 176.870 -0.022 0.000 1.073 38 L CA 2.621 57.488 54.840 0.045 0.000 0.753 38 L CB -1.002 41.150 42.059 0.155 0.000 0.890 38 L HN 0.241 nan 8.230 nan 0.000 0.432 39 A N -1.375 121.438 122.820 -0.011 0.000 1.902 39 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 39 A C 2.178 179.757 177.584 -0.008 0.000 1.181 39 A CA 1.756 53.788 52.037 -0.009 0.000 0.623 39 A CB -0.602 18.392 19.000 -0.009 0.000 0.818 39 A HN 0.670 nan 8.150 nan 0.000 0.443 40 Q N -0.834 118.958 119.800 -0.014 0.000 2.061 40 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 40 Q C 2.358 178.345 176.000 -0.021 0.000 0.984 40 Q CA 1.589 57.385 55.803 -0.012 0.000 0.846 40 Q CB -0.213 28.515 28.738 -0.015 0.000 0.902 40 Q HN 0.620 nan 8.270 nan 0.000 0.421 41 Q N 0.230 120.006 119.800 -0.040 0.000 2.124 41 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 41 Q C 2.181 178.124 176.000 -0.095 0.000 0.977 41 Q CA 1.058 56.823 55.803 -0.062 0.000 0.850 41 Q CB -0.074 28.619 28.738 -0.076 0.000 0.901 41 Q HN 0.435 nan 8.270 nan 0.000 0.429 42 L N -0.794 120.346 121.223 -0.137 0.000 2.095 42 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 42 L C 1.297 178.176 176.870 0.014 0.000 1.080 42 L CA 0.852 55.537 54.840 -0.258 0.000 0.759 42 L CB -0.439 41.315 42.059 -0.508 0.000 0.914 42 L HN 0.348 nan 8.230 nan 0.000 0.439 43 G N -1.163 107.678 108.800 0.070 0.000 2.627 43 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 43 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 43 G C 0.399 175.401 174.900 0.170 0.000 1.331 43 G CA -0.158 45.010 45.100 0.113 0.000 0.891 43 G HN 0.257 nan 8.290 nan 0.000 0.539 44 A N -1.001 121.888 122.820 0.115 0.000 2.168 44 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 44 A C 1.739 179.356 177.584 0.054 0.000 1.152 44 A CA 2.074 54.156 52.037 0.076 0.000 0.716 44 A CB -0.248 18.775 19.000 0.039 0.000 0.794 44 A HN 0.605 nan 8.150 nan 0.000 0.465 45 D N -1.136 119.311 120.400 0.078 0.000 2.363 45 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 45 D C -0.336 175.730 176.300 -0.390 0.000 0.994 45 D CA 0.678 54.588 54.000 -0.150 0.000 0.890 45 D CB 0.049 40.719 40.800 -0.217 0.000 0.906 45 D HN 0.470 nan 8.370 nan 0.000 0.530 46 F N 0.141 120.087 119.950 -0.007 0.000 2.577 46 F HA 0.352 4.879 4.527 -0.000 0.000 0.318 46 F C 0.312 176.106 175.800 -0.010 0.000 1.065 46 F CA -1.096 56.899 58.000 -0.008 0.000 0.929 46 F CB 2.279 41.276 39.000 -0.006 0.000 1.237 46 F HN -0.410 nan 8.300 nan 0.000 0.468 47 E N 1.488 121.790 120.200 0.170 0.000 2.224 47 E HA 0.588 4.938 4.350 -0.000 0.000 0.265 47 E C -1.883 174.762 176.600 0.075 0.000 0.878 47 E CA -0.635 55.819 56.400 0.090 0.000 0.759 47 E CB 2.210 31.932 29.700 0.037 0.000 1.164 47 E HN 0.430 nan 8.360 nan 0.000 0.414 48 V N 5.854 125.793 119.914 0.042 0.000 2.427 48 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 48 V C -0.052 176.023 176.094 -0.032 0.000 1.034 48 V CA -0.523 61.783 62.300 0.010 0.000 0.893 48 V CB 1.258 33.076 31.823 -0.008 0.000 0.982 48 V HN 0.597 nan 8.190 nan 0.000 0.452 49 I N 4.170 124.706 120.570 -0.057 0.000 2.362 49 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 49 I C 0.067 176.126 176.117 -0.096 0.000 0.994 49 I CA -0.305 60.925 61.300 -0.118 0.000 1.158 49 I CB 1.593 39.437 38.000 -0.259 0.000 1.315 49 I HN 0.597 nan 8.210 nan 0.000 0.451 50 E N 6.586 126.738 120.200 -0.080 0.000 2.089 50 E HA 0.250 4.600 4.350 -0.000 0.000 0.284 50 E C -0.622 175.993 176.600 0.024 0.000 1.023 50 E CA -0.267 56.095 56.400 -0.064 0.000 0.819 50 E CB 0.985 30.626 29.700 -0.098 0.000 1.076 50 E HN 0.388 nan 8.360 nan 0.000 0.396 51 E N 2.466 122.706 120.200 0.067 0.000 3.898 51 E HA 0.189 4.539 4.350 -0.000 0.000 0.219 51 E C -0.509 176.093 176.600 0.002 0.000 1.207 51 E CA -0.312 56.176 56.400 0.146 0.000 1.240 51 E CB 1.253 31.174 29.700 0.369 0.000 1.239 51 E HN 0.567 nan 8.360 nan 0.000 0.422 52 G N 1.165 109.980 108.800 0.026 0.000 2.335 52 G HA2 0.479 4.438 3.960 -0.000 0.000 0.316 52 G HA3 0.479 4.438 3.960 -0.000 0.000 0.316 52 G C -0.859 174.059 174.900 0.030 0.000 1.129 52 G CA -0.420 44.691 45.100 0.019 0.000 0.899 52 G HN 0.144 nan 8.290 nan 0.000 0.448 53 L N 2.404 123.544 121.223 -0.138 0.000 2.372 53 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 53 L C 0.302 177.071 176.870 -0.169 0.000 0.988 53 L CA -0.515 54.199 54.840 -0.211 0.000 0.833 53 L CB 1.673 43.556 42.059 -0.294 0.000 1.236 53 L HN 0.412 nan 8.230 nan 0.000 0.410 54 S N 3.934 119.502 115.700 -0.220 0.000 2.558 54 S HA 0.433 4.903 4.470 -0.000 0.000 0.288 54 S C 1.205 175.766 174.600 -0.065 0.000 1.318 54 S CA 0.390 58.532 58.200 -0.097 0.000 1.056 54 S CB 0.745 63.906 63.200 -0.065 0.000 0.853 54 S HN 1.583 nan 8.310 nan 0.000 0.505 55 A N 1.367 124.175 122.820 -0.020 0.000 3.413 55 A HA -0.243 4.077 4.320 -0.000 0.000 0.268 55 A C 0.754 178.353 177.584 0.024 0.000 1.128 55 A CA 1.425 53.479 52.037 0.028 0.000 1.062 55 A CB -1.800 17.235 19.000 0.059 0.000 1.121 55 A HN 0.803 nan 8.150 nan 0.000 0.895 56 R N 0.985 121.463 120.500 -0.037 0.000 2.570 56 R HA 0.361 4.701 4.340 -0.000 0.000 0.277 56 R C 0.744 177.019 176.300 -0.042 0.000 1.039 56 R CA 0.954 57.016 56.100 -0.063 0.000 1.065 56 R CB 0.276 30.478 30.300 -0.164 0.000 0.964 56 R HN 0.738 nan 8.270 nan 0.000 0.428 57 T N -0.104 114.420 114.554 -0.050 0.000 2.948 57 T HA 0.175 4.525 4.350 -0.000 0.000 0.285 57 T C 1.509 176.186 174.700 -0.039 0.000 1.019 57 T CA -0.207 61.834 62.100 -0.099 0.000 1.013 57 T CB 1.572 70.279 68.868 -0.268 0.000 1.117 57 T HN 0.711 nan 8.240 nan 0.000 0.533 58 T N -0.200 114.333 114.554 -0.035 0.000 2.614 58 T HA -0.111 4.238 4.350 -0.000 0.000 0.263 58 T C 1.079 175.800 174.700 0.035 0.000 1.055 58 T CA 1.585 63.704 62.100 0.032 0.000 1.162 58 T CB -0.599 68.287 68.868 0.031 0.000 0.863 58 T HN 0.920 nan 8.240 nan 0.000 0.414 59 N N 0.230 118.917 118.700 -0.022 0.000 2.423 59 N HA 0.210 4.950 4.740 -0.000 0.000 0.262 59 N C -0.992 174.497 175.510 -0.034 0.000 1.467 59 N CA -0.493 52.557 53.050 0.001 0.000 0.847 59 N CB -0.567 37.929 38.487 0.016 0.000 1.394 59 N HN 0.658 nan 8.380 nan 0.000 0.495 60 I N 0.457 120.967 120.570 -0.100 0.000 2.466 60 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 60 I C -1.108 174.984 176.117 -0.042 0.000 1.026 60 I CA -0.483 60.746 61.300 -0.117 0.000 1.078 60 I CB 1.550 39.382 38.000 -0.280 0.000 1.249 60 I HN -0.137 nan 8.210 nan 0.000 0.429 61 D N 6.296 126.737 120.400 0.068 0.000 2.425 61 D HA 0.048 4.687 4.640 -0.000 0.000 0.247 61 D C -0.437 176.041 176.300 0.297 0.000 1.147 61 D CA 0.431 54.513 54.000 0.137 0.000 0.879 61 D CB 0.792 41.663 40.800 0.119 0.000 1.179 61 D HN 0.403 nan 8.370 nan 0.000 0.456 62 D N 2.559 123.150 120.400 0.319 0.000 2.277 62 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 62 D C -1.649 174.775 176.300 0.206 0.000 1.134 62 D CA -1.881 52.379 54.000 0.433 0.000 0.863 62 D CB 1.692 42.738 40.800 0.410 0.000 1.143 62 D HN 0.040 nan 8.370 nan 0.000 0.458 63 P HA -0.074 nan 4.420 nan 0.000 0.225 63 P C 1.037 178.324 177.300 -0.023 0.000 1.148 63 P CA 0.930 64.044 63.100 0.024 0.000 0.779 63 P CB 0.040 31.714 31.700 -0.043 0.000 0.780 64 T N -5.594 108.936 114.554 -0.039 0.000 3.060 64 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 64 T C 0.207 174.909 174.700 0.002 0.000 1.079 64 T CA -0.060 62.011 62.100 -0.047 0.000 1.013 64 T CB -0.061 68.756 68.868 -0.086 0.000 0.975 64 T HN -0.084 nan 8.240 nan 0.000 0.518 65 D N 0.972 121.395 120.400 0.039 0.000 2.614 65 D HA 0.218 4.858 4.640 -0.000 0.000 0.203 65 D C -2.674 173.663 176.300 0.062 0.000 1.312 65 D CA -1.431 52.595 54.000 0.044 0.000 0.889 65 D CB 2.341 43.171 40.800 0.050 0.000 1.615 65 D HN -0.132 nan 8.370 nan 0.000 0.567 66 P HA 0.126 nan 4.420 nan 0.000 0.245 66 P C 0.735 178.074 177.300 0.065 0.000 1.212 66 P CA 0.113 63.249 63.100 0.060 0.000 0.774 66 P CB 0.346 32.076 31.700 0.049 0.000 0.999 67 R N -0.493 120.038 120.500 0.052 0.000 2.300 67 R HA 0.262 4.602 4.340 -0.000 0.000 0.199 67 R C 1.688 178.005 176.300 0.027 0.000 0.920 67 R CA 0.210 56.335 56.100 0.043 0.000 1.046 67 R CB -0.096 30.211 30.300 0.012 0.000 0.984 67 R HN 0.245 nan 8.270 nan 0.000 0.493 68 L N 0.360 121.610 121.223 0.045 0.000 2.640 68 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 68 L C 0.468 177.358 176.870 0.032 0.000 1.123 68 L CA -0.215 54.642 54.840 0.029 0.000 0.900 68 L CB -0.063 42.041 42.059 0.075 0.000 1.146 68 L HN 0.070 nan 8.230 nan 0.000 0.484 69 N N 1.357 120.094 118.700 0.063 0.000 2.402 69 N HA 0.056 4.796 4.740 -0.000 0.000 0.252 69 N C 1.102 176.686 175.510 0.124 0.000 1.118 69 N CA 0.334 53.426 53.050 0.070 0.000 0.945 69 N CB 1.824 40.360 38.487 0.080 0.000 1.147 69 N HN 0.121 nan 8.380 nan 0.000 0.495 70 G N 3.363 112.241 108.800 0.130 0.000 2.491 70 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 70 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 70 G C 1.277 176.387 174.900 0.350 0.000 1.180 70 G CA 1.105 46.384 45.100 0.299 0.000 0.774 70 G HN 0.693 nan 8.290 nan 0.000 0.562 71 A N 0.323 123.264 122.820 0.201 0.000 2.070 71 A HA 0.100 4.420 4.320 -0.000 0.000 0.220 71 A C 2.616 180.276 177.584 0.126 0.000 1.159 71 A CA 2.049 54.164 52.037 0.131 0.000 0.656 71 A CB -0.345 18.701 19.000 0.078 0.000 0.800 71 A HN 0.310 nan 8.150 nan 0.000 0.453 72 S N -2.337 113.457 115.700 0.157 0.000 2.428 72 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 72 S C 1.626 176.340 174.600 0.191 0.000 1.014 72 S CA 1.189 59.476 58.200 0.144 0.000 0.957 72 S CB -0.325 62.959 63.200 0.140 0.000 0.784 72 S HN 0.769 nan 8.310 nan 0.000 0.499 73 Y N 0.737 121.106 120.300 0.114 0.000 2.500 73 Y HA 0.286 4.836 4.550 -0.000 0.000 0.284 73 Y C 1.785 177.725 175.900 0.068 0.000 1.118 73 Y CA 0.066 58.246 58.100 0.134 0.000 1.241 73 Y CB -0.216 38.385 38.460 0.235 0.000 1.171 73 Y HN 0.126 nan 8.280 nan 0.000 0.540 74 L N 1.708 123.032 121.223 0.168 0.000 2.012 74 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 74 L C -1.006 175.772 176.870 -0.154 0.000 1.073 74 L CA 2.070 56.793 54.840 -0.194 0.000 0.748 74 L CB -1.595 40.187 42.059 -0.463 0.000 0.891 74 L HN 0.050 nan 8.230 nan 0.000 0.431 75 P HA -0.115 nan 4.420 nan 0.000 0.215 75 P C 1.828 179.073 177.300 -0.092 0.000 1.153 75 P CA 1.783 64.837 63.100 -0.076 0.000 0.853 75 P CB -0.022 31.652 31.700 -0.043 0.000 0.788 76 S N -1.342 114.282 115.700 -0.127 0.000 2.383 76 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 76 S C 2.099 176.580 174.600 -0.198 0.000 1.026 76 S CA 1.240 59.339 58.200 -0.169 0.000 0.981 76 S CB -1.441 61.622 63.200 -0.228 0.000 0.818 76 S HN 0.281 nan 8.310 nan 0.000 0.472 77 C N 1.693 120.861 119.300 -0.219 0.000 2.446 77 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 77 C C 2.424 177.431 174.990 0.029 0.000 1.275 77 C CA 0.435 59.405 59.018 -0.079 0.000 1.727 77 C CB -1.561 26.235 27.740 0.093 0.000 2.010 77 C HN 0.560 nan 8.230 nan 0.000 0.486 78 L N 1.316 122.526 121.223 -0.021 0.000 2.012 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 78 L C 3.000 179.871 176.870 0.002 0.000 1.073 78 L CA 1.875 56.718 54.840 0.006 0.000 0.748 78 L CB -0.813 41.225 42.059 -0.035 0.000 0.891 78 L HN 0.429 nan 8.230 nan 0.000 0.431 79 A N -0.810 121.989 122.820 -0.035 0.000 2.015 79 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 79 A C 2.338 179.885 177.584 -0.062 0.000 1.163 79 A CA 2.016 54.034 52.037 -0.031 0.000 0.646 79 A CB -0.763 18.215 19.000 -0.037 0.000 0.806 79 A HN 0.389 nan 8.150 nan 0.000 0.448 80 T N -0.791 113.678 114.554 -0.142 0.000 2.746 80 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 80 T C 1.551 176.061 174.700 -0.317 0.000 1.039 80 T CA 1.560 63.494 62.100 -0.276 0.000 1.142 80 T CB -0.333 68.267 68.868 -0.447 0.000 0.866 80 T HN 0.629 nan 8.240 nan 0.000 0.444 81 H N 0.002 119.067 119.070 -0.009 0.000 2.586 81 H HA 0.353 4.909 4.556 -0.000 0.000 0.273 81 H C 0.624 175.920 175.328 -0.053 0.000 0.997 81 H CA -0.191 55.848 56.048 -0.014 0.000 1.177 81 H CB -0.164 29.602 29.762 0.007 0.000 1.471 81 H HN 0.299 nan 8.280 nan 0.000 0.538 82 L N 3.854 125.089 121.223 0.020 0.000 2.514 82 L HA 0.024 4.364 4.340 -0.000 0.000 0.280 82 L C -1.627 175.101 176.870 -0.238 0.000 1.223 82 L CA -1.227 53.559 54.840 -0.090 0.000 0.864 82 L CB 0.020 42.091 42.059 0.020 0.000 1.118 82 L HN -0.010 nan 8.230 nan 0.000 0.494 83 P HA 0.349 nan 4.420 nan 0.000 0.279 83 P C -1.056 176.084 177.300 -0.266 0.000 1.239 83 P CA -0.272 62.408 63.100 -0.699 0.000 0.789 83 P CB 1.402 32.446 31.700 -1.092 0.000 0.933 84 L N 1.840 122.970 121.223 -0.156 0.000 2.388 84 L HA 0.374 4.714 4.340 -0.000 0.000 0.264 84 L C 0.918 177.768 176.870 -0.034 0.000 0.998 84 L CA -0.515 54.290 54.840 -0.059 0.000 0.817 84 L CB 2.520 44.573 42.059 -0.010 0.000 1.338 84 L HN 0.278 nan 8.230 nan 0.000 0.414 85 D N 1.082 121.477 120.400 -0.007 0.000 2.379 85 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 85 D C -0.390 175.932 176.300 0.036 0.000 1.006 85 D CA 0.739 54.746 54.000 0.013 0.000 0.893 85 D CB 1.637 42.446 40.800 0.015 0.000 1.019 85 D HN 0.095 nan 8.370 nan 0.000 0.503 86 L N 0.718 121.969 121.223 0.047 0.000 2.505 86 L HA 0.330 4.670 4.340 -0.000 0.000 0.259 86 L C -1.852 175.056 176.870 0.063 0.000 0.952 86 L CA -0.700 54.175 54.840 0.059 0.000 0.840 86 L CB 2.435 44.539 42.059 0.076 0.000 1.358 86 L HN -0.343 nan 8.230 nan 0.000 0.409 87 V N 5.553 125.506 119.914 0.066 0.000 2.409 87 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 87 V C -0.046 176.114 176.094 0.111 0.000 1.020 87 V CA -0.418 61.933 62.300 0.085 0.000 0.848 87 V CB 1.547 33.404 31.823 0.057 0.000 0.990 87 V HN 0.590 nan 8.190 nan 0.000 0.430 88 I N 6.258 126.922 120.570 0.156 0.000 2.315 88 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 88 I C -0.236 176.025 176.117 0.241 0.000 1.006 88 I CA -0.030 61.377 61.300 0.179 0.000 1.265 88 I CB 1.083 39.212 38.000 0.215 0.000 1.387 88 I HN 0.478 nan 8.210 nan 0.000 0.475 92 G N -0.880 108.006 108.800 0.144 0.000 2.480 92 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.193 92 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.193 92 G C 0.709 175.637 174.900 0.047 0.000 1.004 92 G CA 0.378 45.559 45.100 0.135 0.000 0.696 92 G HN 0.544 nan 8.290 nan 0.000 0.478 93 T N 1.764 116.336 114.554 0.031 0.000 2.665 93 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 93 T C 2.154 176.926 174.700 0.121 0.000 1.035 93 T CA 1.733 63.840 62.100 0.012 0.000 1.151 93 T CB -0.271 68.558 68.868 -0.065 0.000 0.862 93 T HN 0.407 nan 8.240 nan 0.000 0.438 94 N N 1.128 119.886 118.700 0.096 0.000 2.331 94 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 94 N C 1.299 176.851 175.510 0.071 0.000 1.019 94 N CA 0.893 54.019 53.050 0.126 0.000 0.881 94 N CB -0.348 38.195 38.487 0.093 0.000 0.972 94 N HN 0.430 nan 8.380 nan 0.000 0.435 95 D N -0.380 119.988 120.400 -0.053 0.000 2.263 95 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 95 D C 1.705 178.012 176.300 0.012 0.000 0.971 95 D CA 1.081 54.975 54.000 -0.177 0.000 0.867 95 D CB -0.290 40.419 40.800 -0.152 0.000 0.929 95 D HN 0.389 nan 8.370 nan 0.000 0.492 96 T N -2.262 112.332 114.554 0.066 0.000 3.129 96 T HA 0.071 4.421 4.350 -0.000 0.000 0.251 96 T C 0.645 175.377 174.700 0.052 0.000 1.117 96 T CA -0.381 61.763 62.100 0.074 0.000 1.034 96 T CB -0.111 68.805 68.868 0.080 0.000 0.968 96 T HN -0.095 nan 8.240 nan 0.000 0.526 97 K N 0.956 121.311 120.400 -0.075 0.000 2.436 97 K HA 0.440 4.760 4.320 -0.000 0.000 0.275 97 K C 1.538 177.878 176.600 -0.433 0.000 0.999 97 K CA 0.065 56.063 56.287 -0.481 0.000 0.980 97 K CB 0.593 32.510 32.500 -0.971 0.000 0.919 97 K HN 0.186 nan 8.250 nan 0.000 0.484 98 A N 3.133 125.742 122.820 -0.353 0.000 1.940 98 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 98 A C 1.852 179.335 177.584 -0.167 0.000 1.176 98 A CA 1.562 53.489 52.037 -0.183 0.000 0.631 98 A CB -0.848 18.083 19.000 -0.115 0.000 0.814 98 A HN 0.886 nan 8.150 nan 0.000 0.446 99 Y N -3.518 116.625 120.300 -0.263 0.000 2.509 99 Y HA 0.134 4.684 4.550 -0.000 0.000 0.293 99 Y C 1.644 177.388 175.900 -0.259 0.000 1.133 99 Y CA 0.449 58.378 58.100 -0.285 0.000 1.283 99 Y CB -0.902 37.332 38.460 -0.376 0.000 1.001 99 Y HN 0.213 nan 8.280 nan 0.000 0.555 100 F N 0.799 120.617 119.950 -0.221 0.000 2.615 100 F HA 0.160 4.687 4.527 -0.000 0.000 0.297 100 F C 0.932 176.699 175.800 -0.055 0.000 1.124 100 F CA 0.313 58.247 58.000 -0.110 0.000 1.451 100 F CB -0.082 38.804 39.000 -0.189 0.000 1.103 100 F HN -0.156 nan 8.300 nan 0.000 0.569 101 R N 0.871 121.424 120.500 0.088 0.000 3.416 101 R HA -0.201 4.139 4.340 -0.000 0.000 0.263 101 R C -0.428 175.906 176.300 0.057 0.000 1.053 101 R CA 0.264 56.397 56.100 0.055 0.000 0.705 101 R CB -1.786 28.544 30.300 0.051 0.000 1.124 101 R HN 0.302 nan 8.270 nan 0.000 0.444 102 R N 0.424 120.960 120.500 0.059 0.000 2.474 102 R HA 0.273 4.613 4.340 -0.000 0.000 0.295 102 R C 0.752 177.058 176.300 0.009 0.000 0.980 102 R CA -0.088 56.029 56.100 0.028 0.000 0.934 102 R CB 1.361 31.665 30.300 0.007 0.000 1.101 102 R HN 0.196 nan 8.270 nan 0.000 0.469 103 T N -0.680 113.875 114.554 0.002 0.000 2.874 103 T HA 0.232 4.582 4.350 -0.000 0.000 0.281 103 T C -1.894 172.798 174.700 -0.013 0.000 0.994 103 T CA -1.840 60.255 62.100 -0.008 0.000 1.015 103 T CB 1.393 70.255 68.868 -0.009 0.000 1.028 103 T HN 0.226 nan 8.240 nan 0.000 0.523 104 P HA -0.079 nan 4.420 nan 0.000 0.216 104 P C 1.664 178.961 177.300 -0.005 0.000 1.150 104 P CA 0.360 63.440 63.100 -0.033 0.000 0.843 104 P CB -0.071 31.593 31.700 -0.059 0.000 0.787 105 L N 0.125 121.343 121.223 -0.009 0.000 2.017 105 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 105 L C 1.605 178.481 176.870 0.009 0.000 1.073 105 L CA 2.100 56.938 54.840 -0.003 0.000 0.745 105 L CB -1.467 40.580 42.059 -0.019 0.000 0.894 105 L HN -0.128 nan 8.230 nan 0.000 0.432 106 D N -0.150 120.252 120.400 0.004 0.000 2.133 106 D HA -0.224 4.415 4.640 -0.000 0.000 0.195 106 D C 2.283 178.594 176.300 0.018 0.000 0.997 106 D CA 2.136 56.138 54.000 0.005 0.000 0.840 106 D CB -0.147 40.653 40.800 -0.001 0.000 0.947 106 D HN 0.487 nan 8.370 nan 0.000 0.452 107 I N 0.950 121.542 120.570 0.038 0.000 2.286 107 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 107 I C 2.533 178.761 176.117 0.184 0.000 1.104 107 I CA 0.777 62.127 61.300 0.083 0.000 1.397 107 I CB -0.265 37.779 38.000 0.073 0.000 1.072 107 I HN -0.099 nan 8.210 nan 0.000 0.417 108 A N 1.237 124.187 122.820 0.216 0.000 1.940 108 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 108 A C 2.302 179.924 177.584 0.063 0.000 1.176 108 A CA 1.489 53.661 52.037 0.225 0.000 0.631 108 A CB -0.856 18.259 19.000 0.192 0.000 0.814 108 A HN 0.385 nan 8.150 nan 0.000 0.446 109 L N -0.370 120.874 121.223 0.035 0.000 2.083 109 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 109 L C 2.024 178.897 176.870 0.005 0.000 1.083 109 L CA 0.382 55.225 54.840 0.005 0.000 0.752 109 L CB -0.947 41.110 42.059 -0.003 0.000 0.899 109 L HN 0.474 nan 8.230 nan 0.000 0.433 113 V N 3.571 123.486 119.914 0.002 0.000 2.295 113 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 113 V C 2.571 178.669 176.094 0.006 0.000 1.049 113 V CA 2.392 64.697 62.300 0.009 0.000 1.024 113 V CB -0.992 30.840 31.823 0.015 0.000 0.648 113 V HN 0.547 nan 8.190 nan 0.000 0.447 114 L N -0.472 120.756 121.223 0.008 0.000 2.012 114 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 114 L C 2.510 179.372 176.870 -0.012 0.000 1.073 114 L CA 1.260 56.101 54.840 0.002 0.000 0.748 114 L CB -0.889 41.196 42.059 0.043 0.000 0.891 114 L HN 0.191 nan 8.230 nan 0.000 0.431 115 V N -0.366 119.544 119.914 -0.007 0.000 2.287 115 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 115 V C 2.592 178.689 176.094 0.006 0.000 1.053 115 V CA 2.479 64.780 62.300 0.002 0.000 1.027 115 V CB -0.853 30.974 31.823 0.007 0.000 0.646 115 V HN 0.491 nan 8.190 nan 0.000 0.447 116 T N -0.772 113.787 114.554 0.009 0.000 2.788 116 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 116 T C 1.923 176.624 174.700 0.001 0.000 1.044 116 T CA 1.607 63.714 62.100 0.012 0.000 1.139 116 T CB -0.258 68.621 68.868 0.017 0.000 0.867 116 T HN 0.551 nan 8.240 nan 0.000 0.454 117 Q N 0.103 119.897 119.800 -0.010 0.000 2.124 117 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 117 Q C 2.518 178.501 176.000 -0.028 0.000 0.977 117 Q CA 1.115 56.904 55.803 -0.023 0.000 0.850 117 Q CB -0.259 28.453 28.738 -0.042 0.000 0.901 117 Q HN 0.368 nan 8.270 nan 0.000 0.429 118 V N 0.847 120.745 119.914 -0.028 0.000 2.323 118 V HA -0.227 3.892 4.120 -0.000 0.000 0.244 118 V C 2.124 178.217 176.094 -0.001 0.000 1.041 118 V CA 1.397 63.685 62.300 -0.019 0.000 1.025 118 V CB -0.464 31.351 31.823 -0.013 0.000 0.656 118 V HN 0.353 nan 8.190 nan 0.000 0.451 119 L N 0.820 122.046 121.223 0.005 0.000 2.191 119 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 119 L C 2.283 179.159 176.870 0.010 0.000 1.103 119 L CA 1.946 56.793 54.840 0.011 0.000 0.769 119 L CB -0.892 41.176 42.059 0.014 0.000 0.908 119 L HN 0.578 nan 8.230 nan 0.000 0.438 120 T N -4.874 109.684 114.554 0.006 0.000 3.163 120 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 120 T C 1.439 176.143 174.700 0.006 0.000 1.056 120 T CA 0.338 62.442 62.100 0.006 0.000 0.947 120 T CB 0.014 68.885 68.868 0.005 0.000 1.016 120 T HN 0.301 nan 8.240 nan 0.000 0.554 121 S N 0.631 116.335 115.700 0.006 0.000 2.593 121 S HA 0.518 4.988 4.470 -0.000 0.000 0.217 121 S C 1.130 175.744 174.600 0.023 0.000 0.966 121 S CA -0.272 57.932 58.200 0.007 0.000 0.914 121 S CB -0.489 62.712 63.200 0.000 0.000 0.776 121 S HN 0.752 nan 8.310 nan 0.000 0.523 122 A N 0.851 123.687 122.820 0.027 0.000 2.565 122 A HA 0.489 4.809 4.320 -0.000 0.000 0.237 122 A C 1.598 179.206 177.584 0.040 0.000 1.053 122 A CA 0.419 52.480 52.037 0.041 0.000 0.755 122 A CB -1.000 18.020 19.000 0.033 0.000 0.980 122 A HN 1.544 nan 8.150 nan 0.000 0.506 123 G N 1.286 110.123 108.800 0.062 0.000 2.299 123 G HA2 0.089 4.049 3.960 -0.000 0.000 0.237 123 G HA3 0.089 4.049 3.960 -0.000 0.000 0.237 123 G C 1.857 176.788 174.900 0.051 0.000 1.027 123 G CA 0.902 46.027 45.100 0.042 0.000 0.619 123 G HN 2.921 nan 8.290 nan 0.000 0.513 124 G N -0.918 107.911 108.800 0.049 0.000 2.634 124 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.309 124 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.309 124 G C 0.393 175.303 174.900 0.017 0.000 1.265 124 G CA 1.424 46.546 45.100 0.037 0.000 0.998 124 G HN 1.633 nan 8.290 nan 0.000 0.551 125 V N 1.725 121.648 119.914 0.015 0.000 2.304 125 V HA 0.561 4.681 4.120 -0.000 0.000 0.269 125 V C 1.363 177.458 176.094 0.001 0.000 1.036 125 V CA 1.055 63.356 62.300 0.002 0.000 0.840 125 V CB -0.025 31.794 31.823 -0.006 0.000 1.036 125 V HN 2.619 nan 8.190 nan 0.000 0.466 126 G N 3.734 112.530 108.800 -0.007 0.000 2.160 126 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 126 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 126 G C 0.321 175.196 174.900 -0.041 0.000 1.008 126 G CA 0.567 45.654 45.100 -0.021 0.000 0.724 126 G HN 1.052 nan 8.290 nan 0.000 0.514 127 T N -3.770 110.759 114.554 -0.042 0.000 2.938 127 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 127 T C 1.355 175.965 174.700 -0.150 0.000 1.028 127 T CA 0.787 62.813 62.100 -0.123 0.000 1.005 127 T CB 1.725 70.537 68.868 -0.093 0.000 1.157 127 T HN 0.857 nan 8.240 nan 0.000 0.550 128 T N -1.935 112.436 114.554 -0.306 0.000 3.105 128 T HA 0.269 4.619 4.350 -0.000 0.000 0.253 128 T C 0.059 174.662 174.700 -0.161 0.000 1.047 128 T CA -0.389 61.577 62.100 -0.224 0.000 0.944 128 T CB -0.904 67.820 68.868 -0.241 0.000 1.016 128 T HN 0.633 nan 8.240 nan 0.000 0.544 129 Y N 3.195 123.494 120.300 -0.001 0.000 2.346 129 Y HA 0.382 4.932 4.550 -0.000 0.000 0.330 129 Y C -1.790 174.111 175.900 0.002 0.000 1.178 129 Y CA -2.708 55.393 58.100 0.002 0.000 1.331 129 Y CB 0.699 39.162 38.460 0.005 0.000 1.253 129 Y HN 0.089 nan 8.280 nan 0.000 0.529 130 P HA 0.156 nan 4.420 nan 0.000 0.276 130 P C -0.938 176.410 177.300 0.079 0.000 1.261 130 P CA -0.502 62.656 63.100 0.097 0.000 0.800 130 P CB 0.750 32.495 31.700 0.075 0.000 1.066 131 A N 1.967 124.817 122.820 0.051 0.000 2.462 131 A HA 0.393 4.713 4.320 -0.000 0.000 0.243 131 A C -1.820 175.782 177.584 0.031 0.000 1.076 131 A CA -0.865 51.194 52.037 0.036 0.000 0.773 131 A CB -1.431 17.585 19.000 0.027 0.000 1.010 131 A HN 0.448 nan 8.150 nan 0.000 0.493 132 P HA 0.222 nan 4.420 nan 0.000 0.274 132 P C -0.422 176.895 177.300 0.027 0.000 1.246 132 P CA -0.358 62.756 63.100 0.023 0.000 0.795 132 P CB 0.593 32.306 31.700 0.021 0.000 1.006 133 K N -0.211 120.209 120.400 0.032 0.000 2.149 133 K HA 0.394 4.714 4.320 -0.000 0.000 0.245 133 K C -0.268 176.356 176.600 0.041 0.000 1.024 133 K CA -0.492 55.817 56.287 0.036 0.000 0.899 133 K CB 0.405 32.929 32.500 0.040 0.000 1.038 133 K HN 0.189 nan 8.250 nan 0.000 0.496 134 V N 2.115 122.056 119.914 0.045 0.000 2.789 134 V HA 0.442 4.562 4.120 -0.000 0.000 0.311 134 V C -1.828 174.303 176.094 0.062 0.000 1.073 134 V CA -0.977 61.354 62.300 0.052 0.000 0.921 134 V CB 1.841 33.691 31.823 0.044 0.000 1.009 134 V HN 0.514 nan 8.190 nan 0.000 0.426 135 L N 6.813 128.079 121.223 0.071 0.000 2.343 135 L HA 0.683 5.022 4.340 -0.000 0.000 0.278 135 L C -0.777 176.145 176.870 0.087 0.000 0.996 135 L CA -0.071 54.813 54.840 0.073 0.000 0.831 135 L CB 1.852 43.940 42.059 0.047 0.000 1.232 135 L HN 0.486 nan 8.230 nan 0.000 0.413 136 V N 5.994 125.973 119.914 0.109 0.000 2.432 136 V HA 0.447 4.567 4.120 -0.000 0.000 0.271 136 V C -0.203 175.962 176.094 0.118 0.000 1.046 136 V CA -0.450 61.922 62.300 0.121 0.000 0.945 136 V CB 1.371 33.289 31.823 0.158 0.000 0.992 136 V HN 0.526 nan 8.190 nan 0.000 0.471 137 V N 4.599 124.585 119.914 0.119 0.000 2.444 137 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 137 V C 0.234 176.474 176.094 0.243 0.000 1.022 137 V CA -0.596 61.737 62.300 0.054 0.000 0.850 137 V CB 2.065 33.922 31.823 0.057 0.000 0.992 137 V HN 0.971 nan 8.190 nan 0.000 0.426 138 S N 6.510 122.357 115.700 0.246 0.000 2.548 138 S HA 0.527 4.997 4.470 -0.000 0.000 0.277 138 S C -2.225 172.405 174.600 0.049 0.000 1.315 138 S CA -1.126 57.224 58.200 0.250 0.000 1.050 138 S CB 1.114 64.423 63.200 0.183 0.000 0.918 138 S HN 0.599 nan 8.310 nan 0.000 0.497 139 P HA 0.383 nan 4.420 nan 0.000 0.274 139 P C -2.795 174.497 177.300 -0.014 0.000 1.246 139 P CA -1.794 61.329 63.100 0.039 0.000 0.795 139 P CB -0.819 30.904 31.700 0.039 0.000 1.006 140 P HA 0.232 nan 4.420 nan 0.000 0.272 140 P C -2.322 174.946 177.300 -0.054 0.000 1.223 140 P CA -1.196 61.885 63.100 -0.030 0.000 0.784 140 P CB -1.366 30.336 31.700 0.003 0.000 0.923 141 P HA 0.039 nan 4.420 nan 0.000 0.266 141 P C -0.054 177.173 177.300 -0.120 0.000 1.195 141 P CA 0.282 63.322 63.100 -0.101 0.000 0.768 141 P CB 0.245 31.891 31.700 -0.090 0.000 0.838 142 L N 1.173 122.290 121.223 -0.178 0.000 2.479 142 L HA 0.301 4.641 4.340 -0.000 0.000 0.270 142 L C 0.989 177.756 176.870 -0.172 0.000 1.236 142 L CA 0.167 54.858 54.840 -0.248 0.000 0.823 142 L CB -0.157 41.674 42.059 -0.380 0.000 1.098 142 L HN 0.420 nan 8.230 nan 0.000 0.500 143 A N 1.601 124.316 122.820 -0.175 0.000 2.387 143 A HA 0.831 5.151 4.320 -0.000 0.000 0.303 143 A C -2.463 175.059 177.584 -0.103 0.000 1.145 143 A CA -1.557 50.415 52.037 -0.108 0.000 0.801 143 A CB 0.705 19.662 19.000 -0.072 0.000 1.342 143 A HN 0.477 nan 8.150 nan 0.000 0.440 147 H N 2.809 122.013 119.070 0.223 0.000 2.767 147 H HA 0.201 4.757 4.556 -0.000 0.000 0.316 147 H C -1.702 173.746 175.328 0.199 0.000 1.059 147 H CA -0.847 55.327 56.048 0.210 0.000 1.461 147 H CB 1.916 31.820 29.762 0.236 0.000 1.475 147 H HN -0.115 nan 8.280 nan 0.000 0.531 148 P HA -0.171 nan 4.420 nan 0.000 0.218 148 P C 1.777 179.282 177.300 0.342 0.000 1.148 148 P CA 1.099 64.308 63.100 0.181 0.000 0.822 148 P CB -0.041 31.703 31.700 0.074 0.000 0.784 149 W N -0.581 120.943 121.300 0.374 0.000 2.379 149 W HA -0.150 4.510 4.660 -0.000 0.000 0.307 149 W C 1.726 178.341 176.519 0.160 0.000 1.200 149 W CA 0.982 58.418 57.345 0.152 0.000 1.297 149 W CB -0.846 28.583 29.460 -0.051 0.000 1.140 149 W HN -0.078 nan 8.180 nan 0.000 0.507 150 F N 1.158 121.211 119.950 0.172 0.000 2.126 150 F HA -0.306 4.221 4.527 -0.000 0.000 0.299 150 F C 2.753 178.594 175.800 0.067 0.000 1.096 150 F CA 1.570 59.629 58.000 0.099 0.000 1.255 150 F CB -0.562 38.578 39.000 0.233 0.000 0.997 150 F HN -0.054 nan 8.300 nan 0.000 0.479 151 Q N 0.317 120.272 119.800 0.259 0.000 2.096 151 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 151 Q C 2.287 178.305 176.000 0.029 0.000 0.982 151 Q CA 1.575 57.461 55.803 0.138 0.000 0.850 151 Q CB -0.355 28.451 28.738 0.112 0.000 0.901 151 Q HN 0.497 nan 8.270 nan 0.000 0.422 152 L N 0.468 121.643 121.223 -0.080 0.000 2.005 152 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 152 L C 2.485 179.169 176.870 -0.310 0.000 1.072 152 L CA 1.119 55.835 54.840 -0.206 0.000 0.744 152 L CB -0.507 41.371 42.059 -0.301 0.000 0.895 152 L HN 0.350 nan 8.230 nan 0.000 0.433 153 I N -4.262 115.994 120.570 -0.523 0.000 2.676 153 I HA -0.198 3.972 4.170 -0.000 0.000 0.259 153 I C 1.538 177.384 176.117 -0.452 0.000 1.194 153 I CA 1.450 62.441 61.300 -0.514 0.000 1.473 153 I CB -0.276 37.340 38.000 -0.639 0.000 1.096 153 I HN 0.024 nan 8.210 nan 0.000 0.443 154 F N 1.775 121.639 119.950 -0.143 0.000 2.639 154 F HA 0.305 4.832 4.527 -0.000 0.000 0.300 154 F C 1.009 176.750 175.800 -0.099 0.000 1.109 154 F CA -0.626 57.302 58.000 -0.120 0.000 1.335 154 F CB 0.157 39.087 39.000 -0.117 0.000 1.014 154 F HN 0.083 nan 8.300 nan 0.000 0.537 155 E N 0.495 120.715 120.200 0.034 0.000 2.493 155 E HA 0.225 4.575 4.350 -0.000 0.000 0.255 155 E C 1.321 177.927 176.600 0.010 0.000 0.999 155 E CA 1.082 57.490 56.400 0.013 0.000 0.934 155 E CB 0.211 29.899 29.700 -0.020 0.000 0.940 155 E HN 0.517 nan 8.360 nan 0.000 0.473 156 G N 2.892 111.699 108.800 0.013 0.000 2.199 156 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 156 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 156 G C 0.886 175.793 174.900 0.011 0.000 0.982 156 G CA 0.393 45.496 45.100 0.004 0.000 0.632 156 G HN 0.802 nan 8.290 nan 0.000 0.529 157 G N 0.189 109.017 108.800 0.047 0.000 2.394 157 G HA2 0.043 4.003 3.960 -0.000 0.000 0.215 157 G HA3 0.043 4.003 3.960 -0.000 0.000 0.215 157 G C 1.236 176.122 174.900 -0.022 0.000 1.165 157 G CA 1.636 46.777 45.100 0.068 0.000 0.784 157 G HN 0.683 nan 8.290 nan 0.000 0.535 158 E N -0.103 120.064 120.200 -0.055 0.000 2.058 158 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 158 E C 2.397 178.956 176.600 -0.070 0.000 0.997 158 E CA 1.513 57.858 56.400 -0.091 0.000 0.801 158 E CB -0.141 29.507 29.700 -0.085 0.000 0.746 158 E HN 0.393 nan 8.360 nan 0.000 0.450 159 Q N 1.145 120.916 119.800 -0.048 0.000 2.061 159 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 159 Q C 1.773 177.741 176.000 -0.054 0.000 0.984 159 Q CA 2.166 57.941 55.803 -0.046 0.000 0.846 159 Q CB -0.040 28.678 28.738 -0.034 0.000 0.902 159 Q HN 0.203 nan 8.270 nan 0.000 0.421 160 K N -0.575 119.796 120.400 -0.047 0.000 2.097 160 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 160 K C 2.137 178.686 176.600 -0.085 0.000 1.050 160 K CA 1.659 57.913 56.287 -0.055 0.000 0.938 160 K CB -0.299 32.181 32.500 -0.034 0.000 0.718 160 K HN 0.538 nan 8.250 nan 0.000 0.442 161 T N -0.802 113.698 114.554 -0.089 0.000 2.833 161 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 161 T C 2.109 176.736 174.700 -0.122 0.000 1.054 161 T CA 1.714 63.743 62.100 -0.118 0.000 1.135 161 T CB -0.865 67.928 68.868 -0.125 0.000 0.869 161 T HN 0.327 nan 8.240 nan 0.000 0.466 162 T N 0.221 114.716 114.554 -0.100 0.000 3.007 162 T HA -0.017 4.332 4.350 -0.000 0.000 0.270 162 T C 1.632 176.273 174.700 -0.097 0.000 1.107 162 T CA 0.849 62.894 62.100 -0.091 0.000 1.118 162 T CB -0.333 68.491 68.868 -0.072 0.000 0.889 162 T HN 0.505 nan 8.240 nan 0.000 0.506 163 E N 0.474 120.609 120.200 -0.109 0.000 2.472 163 E HA 0.242 4.592 4.350 -0.000 0.000 0.196 163 E C 2.016 178.512 176.600 -0.173 0.000 1.033 163 E CA -0.060 56.271 56.400 -0.115 0.000 0.886 163 E CB 0.033 29.676 29.700 -0.094 0.000 0.944 163 E HN 0.510 nan 8.360 nan 0.000 0.492 164 L N 0.807 121.885 121.223 -0.241 0.000 2.093 164 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 164 L C 2.575 179.188 176.870 -0.429 0.000 1.085 164 L CA 1.045 55.602 54.840 -0.472 0.000 0.755 164 L CB -0.491 41.211 42.059 -0.595 0.000 0.904 164 L HN 0.089 nan 8.230 nan 0.000 0.435 165 A N 0.282 122.990 122.820 -0.188 0.000 1.902 165 A HA -0.262 4.057 4.320 -0.000 0.000 0.217 165 A C 2.416 179.896 177.584 -0.173 0.000 1.181 165 A CA 1.889 53.922 52.037 -0.006 0.000 0.623 165 A CB -0.565 18.468 19.000 0.055 0.000 0.818 165 A HN 0.368 nan 8.150 nan 0.000 0.443 166 R N 0.013 120.420 120.500 -0.156 0.000 2.070 166 R HA -0.136 4.204 4.340 -0.000 0.000 0.233 166 R C 2.127 178.334 176.300 -0.154 0.000 1.137 166 R CA 2.386 58.393 56.100 -0.155 0.000 0.945 166 R CB -0.565 29.670 30.300 -0.108 0.000 0.845 166 R HN 0.492 nan 8.270 nan 0.000 0.430 167 V N -1.676 118.168 119.914 -0.116 0.000 2.453 167 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 167 V C 2.035 178.169 176.094 0.068 0.000 1.048 167 V CA 1.143 63.422 62.300 -0.035 0.000 1.049 167 V CB -1.052 30.764 31.823 -0.012 0.000 0.672 167 V HN 0.207 nan 8.190 nan 0.000 0.457 168 Y N 1.457 121.676 120.300 -0.135 0.000 2.242 168 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 168 Y C 3.237 178.910 175.900 -0.379 0.000 1.137 168 Y CA 1.110 59.141 58.100 -0.115 0.000 1.181 168 Y CB -1.146 37.385 38.460 0.118 0.000 0.989 168 Y HN 0.427 nan 8.280 nan 0.000 0.527 169 S N -0.096 115.212 115.700 -0.653 0.000 2.368 169 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 169 S C 2.325 176.744 174.600 -0.300 0.000 1.030 169 S CA 1.128 58.792 58.200 -0.894 0.000 0.999 169 S CB -0.441 62.191 63.200 -0.945 0.000 0.844 169 S HN 0.396 nan 8.310 nan 0.000 0.459 170 A N 1.555 124.266 122.820 -0.181 0.000 1.877 170 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 170 A C 2.185 179.770 177.584 0.002 0.000 1.186 170 A CA 1.673 53.670 52.037 -0.067 0.000 0.620 170 A CB -1.052 17.909 19.000 -0.065 0.000 0.822 170 A HN 0.590 nan 8.150 nan 0.000 0.443 171 L N -0.080 121.142 121.223 -0.003 0.000 1.990 171 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 171 L C 2.677 179.609 176.870 0.103 0.000 1.072 171 L CA 2.520 57.386 54.840 0.043 0.000 0.755 171 L CB -0.752 41.322 42.059 0.025 0.000 0.889 171 L HN 0.348 nan 8.230 nan 0.000 0.432 172 A N -1.613 121.245 122.820 0.064 0.000 1.902 172 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 172 A C 2.526 180.170 177.584 0.101 0.000 1.181 172 A CA 1.968 54.065 52.037 0.101 0.000 0.623 172 A CB -1.180 17.916 19.000 0.159 0.000 0.818 172 A HN 0.581 nan 8.150 nan 0.000 0.443 173 S N -1.528 114.220 115.700 0.080 0.000 2.368 173 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 173 S C 0.855 175.519 174.600 0.107 0.000 1.030 173 S CA 0.688 58.935 58.200 0.078 0.000 0.999 173 S CB -0.486 62.746 63.200 0.053 0.000 0.844 173 S HN 0.450 nan 8.310 nan 0.000 0.459 177 V N -1.759 118.191 119.914 0.059 0.000 2.962 177 V HA 0.792 4.912 4.120 -0.000 0.000 0.313 177 V C -2.635 173.525 176.094 0.109 0.000 1.099 177 V CA -2.323 60.020 62.300 0.073 0.000 0.971 177 V CB 2.282 34.147 31.823 0.070 0.000 1.028 177 V HN -0.036 nan 8.190 nan 0.000 0.430 178 P HA 0.384 nan 4.420 nan 0.000 0.274 178 P C -1.303 176.130 177.300 0.221 0.000 1.231 178 P CA 0.080 63.268 63.100 0.146 0.000 0.790 178 P CB 0.833 32.591 31.700 0.097 0.000 0.951 179 F N 2.813 122.824 119.950 0.101 0.000 2.563 179 F HA 0.687 5.214 4.527 -0.000 0.000 0.316 179 F C -1.882 174.041 175.800 0.204 0.000 1.076 179 F CA -1.275 56.803 58.000 0.129 0.000 0.921 179 F CB 1.626 40.688 39.000 0.102 0.000 1.209 179 F HN 0.203 nan 8.300 nan 0.000 0.462 180 F N 4.771 124.041 119.950 -1.135 0.000 2.574 180 F HA 0.336 4.863 4.527 -0.000 0.000 0.313 180 F C -1.449 173.643 175.800 -1.180 0.000 1.130 180 F CA -0.784 56.654 58.000 -0.938 0.000 0.936 180 F CB 1.174 39.924 39.000 -0.417 0.000 1.219 180 F HN 0.468 nan 8.300 nan 0.000 0.445 181 D N 4.584 124.072 120.400 -1.521 0.000 2.347 181 D HA 0.429 5.069 4.640 -0.000 0.000 0.235 181 D C 0.844 176.533 176.300 -1.018 0.000 1.149 181 D CA 0.332 53.805 54.000 -0.879 0.000 0.850 181 D CB 1.765 42.375 40.800 -0.318 0.000 1.061 181 D HN 0.701 nan 8.370 nan 0.000 0.487 182 A N 3.308 125.793 122.820 -0.557 0.000 2.024 182 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 182 A C 2.033 179.446 177.584 -0.284 0.000 1.164 182 A CA 1.613 53.455 52.037 -0.325 0.000 0.643 182 A CB -0.674 18.242 19.000 -0.141 0.000 0.806 182 A HN 0.632 nan 8.150 nan 0.000 0.451 183 G N -0.153 108.499 108.800 -0.247 0.000 2.509 183 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 183 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 183 G C 1.760 176.546 174.900 -0.190 0.000 1.124 183 G CA 1.394 46.387 45.100 -0.178 0.000 0.776 183 G HN 0.857 nan 8.290 nan 0.000 0.547 184 S N 0.085 115.620 115.700 -0.274 0.000 2.481 184 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 184 S C 2.009 176.518 174.600 -0.152 0.000 0.996 184 S CA 1.493 59.560 58.200 -0.221 0.000 0.942 184 S CB -0.016 63.005 63.200 -0.298 0.000 0.768 184 S HN 0.695 nan 8.310 nan 0.000 0.520 185 V N -1.188 118.634 119.914 -0.153 0.000 3.539 185 V HA 0.548 4.668 4.120 -0.000 0.000 0.262 185 V C 0.375 176.394 176.094 -0.125 0.000 1.381 185 V CA -0.207 62.040 62.300 -0.089 0.000 1.060 185 V CB -0.568 31.255 31.823 -0.001 0.000 0.842 185 V HN 0.636 nan 8.190 nan 0.000 0.445 186 I N -0.640 119.827 120.570 -0.171 0.000 2.969 186 I HA 0.906 5.076 4.170 -0.000 0.000 0.307 186 I C -0.409 175.611 176.117 -0.162 0.000 1.149 186 I CA -0.631 60.552 61.300 -0.195 0.000 1.008 186 I CB 2.288 40.088 38.000 -0.333 0.000 1.232 186 I HN 0.082 nan 8.210 nan 0.000 0.435 187 S N 1.133 116.755 115.700 -0.130 0.000 2.638 187 S HA 0.513 4.983 4.470 -0.000 0.000 0.298 187 S C -0.119 174.441 174.600 -0.066 0.000 1.111 187 S CA -0.641 57.507 58.200 -0.087 0.000 1.027 187 S CB 1.457 64.620 63.200 -0.061 0.000 1.064 187 S HN 0.675 nan 8.310 nan 0.000 0.525 188 T N 2.609 117.156 114.554 -0.012 0.000 2.775 188 T HA 0.182 4.532 4.350 -0.000 0.000 0.281 188 T C -0.332 174.400 174.700 0.054 0.000 0.908 188 T CA -0.138 62.005 62.100 0.071 0.000 1.123 188 T CB -0.216 68.672 68.868 0.034 0.000 0.879 188 T HN 0.557 nan 8.240 nan 0.000 0.547 189 D N 2.006 122.457 120.400 0.086 0.000 2.369 189 D HA 0.143 4.783 4.640 -0.000 0.000 0.211 189 D C 1.450 177.823 176.300 0.121 0.000 1.077 189 D CA -0.060 53.983 54.000 0.072 0.000 0.842 189 D CB 0.220 41.045 40.800 0.041 0.000 0.947 189 D HN 0.625 nan 8.370 nan 0.000 0.509 190 G N 0.800 109.709 108.800 0.180 0.000 2.484 190 G HA2 0.058 4.018 3.960 -0.000 0.000 0.235 190 G HA3 0.058 4.018 3.960 -0.000 0.000 0.235 190 G C 1.304 176.300 174.900 0.160 0.000 1.282 190 G CA -0.430 44.800 45.100 0.218 0.000 0.857 190 G HN 0.104 nan 8.290 nan 0.000 0.571 191 V N 1.297 121.318 119.914 0.179 0.000 2.720 191 V HA -0.128 3.992 4.120 -0.000 0.000 0.256 191 V C 2.276 178.469 176.094 0.165 0.000 1.082 191 V CA 2.630 65.022 62.300 0.154 0.000 1.101 191 V CB -0.371 31.546 31.823 0.158 0.000 0.693 191 V HN 0.893 nan 8.190 nan 0.000 0.479 192 D N -0.777 119.742 120.400 0.198 0.000 2.349 192 D HA 0.160 4.800 4.640 -0.000 0.000 0.215 192 D C 1.580 177.900 176.300 0.033 0.000 1.016 192 D CA 0.955 55.080 54.000 0.208 0.000 0.870 192 D CB -0.064 40.936 40.800 0.334 0.000 0.917 192 D HN 0.599 nan 8.370 nan 0.000 0.524 193 G N 0.214 109.006 108.800 -0.014 0.000 2.176 193 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 193 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 193 G C 0.843 175.575 174.900 -0.280 0.000 0.979 193 G CA 0.512 45.545 45.100 -0.110 0.000 0.641 193 G HN 0.464 nan 8.290 nan 0.000 0.530 194 I N -1.214 119.123 120.570 -0.389 0.000 4.398 194 I HA 0.298 4.468 4.170 -0.000 0.000 0.310 194 I C 1.189 176.899 176.117 -0.679 0.000 1.232 194 I CA -0.145 60.718 61.300 -0.728 0.000 1.312 194 I CB 0.283 37.558 38.000 -1.210 0.000 1.347 194 I HN 0.189 nan 8.210 nan 0.000 0.454 195 H N -0.542 118.443 119.070 -0.142 0.000 2.649 195 H HA 0.485 5.041 4.556 -0.000 0.000 0.337 195 H C -0.933 174.555 175.328 0.268 0.000 1.282 195 H CA -0.577 55.443 56.048 -0.047 0.000 1.333 195 H CB 0.951 30.750 29.762 0.062 0.000 1.787 195 H HN -0.161 nan 8.280 nan 0.000 0.632 196 F N 0.618 120.803 119.950 0.391 0.000 2.397 196 F HA 0.255 4.782 4.527 -0.000 0.000 0.331 196 F C 0.951 176.966 175.800 0.359 0.000 1.090 196 F CA -1.070 57.104 58.000 0.290 0.000 1.065 196 F CB 1.503 40.657 39.000 0.258 0.000 1.184 196 F HN 0.509 nan 8.300 nan 0.000 0.499 197 T N -1.808 112.976 114.554 0.383 0.000 2.788 197 T HA 0.148 4.498 4.350 -0.000 0.000 0.280 197 T C 0.890 175.589 174.700 -0.001 0.000 0.984 197 T CA -0.697 61.556 62.100 0.254 0.000 0.972 197 T CB 1.128 70.079 68.868 0.139 0.000 1.039 197 T HN 0.662 nan 8.240 nan 0.000 0.530 198 E N 0.455 120.601 120.200 -0.090 0.000 2.085 198 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 198 E C 2.467 178.974 176.600 -0.154 0.000 0.994 198 E CA 1.248 57.493 56.400 -0.258 0.000 0.801 198 E CB -0.461 29.169 29.700 -0.117 0.000 0.743 198 E HN 0.772 nan 8.360 nan 0.000 0.453 199 A N 1.548 124.321 122.820 -0.079 0.000 1.902 199 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 199 A C 1.811 179.326 177.584 -0.114 0.000 1.181 199 A CA 1.676 53.667 52.037 -0.077 0.000 0.623 199 A CB -0.742 18.229 19.000 -0.049 0.000 0.818 199 A HN 0.227 nan 8.150 nan 0.000 0.443 200 N N 0.068 118.687 118.700 -0.136 0.000 2.069 200 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 200 N C 1.593 176.919 175.510 -0.306 0.000 1.031 200 N CA 1.280 54.157 53.050 -0.288 0.000 0.852 200 N CB -0.215 38.043 38.487 -0.381 0.000 1.018 200 N HN 0.489 nan 8.380 nan 0.000 0.423 201 N N 1.039 119.657 118.700 -0.136 0.000 2.120 201 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 201 N C 1.813 177.326 175.510 0.004 0.000 1.024 201 N CA 0.808 53.872 53.050 0.024 0.000 0.852 201 N CB -0.177 38.282 38.487 -0.048 0.000 1.003 201 N HN 0.305 nan 8.380 nan 0.000 0.424 202 R N 1.170 121.631 120.500 -0.065 0.000 2.070 202 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 202 R C 1.263 177.527 176.300 -0.061 0.000 1.137 202 R CA 1.763 57.833 56.100 -0.051 0.000 0.945 202 R CB -0.056 30.206 30.300 -0.062 0.000 0.845 202 R HN 0.072 nan 8.270 nan 0.000 0.430 203 D N 0.527 120.868 120.400 -0.098 0.000 2.117 203 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 203 D C 1.837 178.064 176.300 -0.122 0.000 0.987 203 D CA 0.943 54.880 54.000 -0.106 0.000 0.829 203 D CB -0.263 40.463 40.800 -0.123 0.000 0.961 203 D HN 0.182 nan 8.370 nan 0.000 0.460 204 L N 0.853 121.971 121.223 -0.176 0.000 2.027 204 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 204 L C 2.212 178.978 176.870 -0.173 0.000 1.074 204 L CA 2.032 56.733 54.840 -0.231 0.000 0.745 204 L CB -0.996 40.805 42.059 -0.430 0.000 0.898 204 L HN 0.065 nan 8.230 nan 0.000 0.433 205 G N -1.185 107.603 108.800 -0.019 0.000 2.418 205 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 205 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 205 G C 1.558 176.442 174.900 -0.028 0.000 1.158 205 G CA 1.057 46.209 45.100 0.085 0.000 0.771 205 G HN 0.325 nan 8.290 nan 0.000 0.545 206 V N 1.567 121.447 119.914 -0.056 0.000 2.287 206 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 206 V C 3.339 179.356 176.094 -0.127 0.000 1.053 206 V CA 2.149 64.400 62.300 -0.082 0.000 1.027 206 V CB -0.900 30.882 31.823 -0.068 0.000 0.646 206 V HN 0.485 nan 8.190 nan 0.000 0.447 207 A N -0.457 122.275 122.820 -0.145 0.000 1.902 207 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 207 A C 2.200 179.542 177.584 -0.404 0.000 1.181 207 A CA 1.750 53.660 52.037 -0.211 0.000 0.623 207 A CB -0.543 18.396 19.000 -0.101 0.000 0.818 207 A HN 0.502 nan 8.150 nan 0.000 0.443 208 L N -0.889 120.101 121.223 -0.388 0.000 2.201 208 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 208 L C 3.030 179.731 176.870 -0.281 0.000 1.105 208 L CA 0.782 55.372 54.840 -0.415 0.000 0.775 208 L CB -0.480 41.401 42.059 -0.295 0.000 0.913 208 L HN 0.462 nan 8.230 nan 0.000 0.440 209 A N -0.305 122.386 122.820 -0.214 0.000 1.902 209 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 209 A C 2.305 179.747 177.584 -0.238 0.000 1.181 209 A CA 1.658 53.562 52.037 -0.222 0.000 0.623 209 A CB -0.423 18.468 19.000 -0.181 0.000 0.818 209 A HN 0.432 nan 8.150 nan 0.000 0.443 210 E N -0.571 119.500 120.200 -0.216 0.000 2.106 210 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 210 E C 2.059 178.538 176.600 -0.201 0.000 0.984 210 E CA 1.110 57.400 56.400 -0.184 0.000 0.806 210 E CB -0.136 29.470 29.700 -0.157 0.000 0.750 210 E HN 0.589 nan 8.360 nan 0.000 0.458 211 Q N 0.220 119.843 119.800 -0.296 0.000 2.050 211 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 211 Q C 2.424 178.320 176.000 -0.174 0.000 0.980 211 Q CA 1.203 56.835 55.803 -0.284 0.000 0.840 211 Q CB -0.354 28.094 28.738 -0.483 0.000 0.898 211 Q HN 0.256 nan 8.270 nan 0.000 0.424 212 V N 1.158 120.962 119.914 -0.183 0.000 2.343 212 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 212 V C 2.413 178.465 176.094 -0.071 0.000 1.051 212 V CA 1.769 63.997 62.300 -0.120 0.000 1.036 212 V CB -0.522 31.197 31.823 -0.174 0.000 0.654 212 V HN 0.321 nan 8.190 nan 0.000 0.451 213 R N 0.080 120.503 120.500 -0.129 0.000 2.105 213 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 213 R C 2.472 178.784 176.300 0.021 0.000 1.135 213 R CA 1.747 57.832 56.100 -0.025 0.000 0.967 213 R CB -0.483 29.779 30.300 -0.062 0.000 0.861 213 R HN 0.475 nan 8.270 nan 0.000 0.442 214 S N 0.837 116.526 115.700 -0.019 0.000 2.423 214 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 214 S C 1.822 176.432 174.600 0.017 0.000 1.014 214 S CA 0.828 59.027 58.200 -0.003 0.000 0.965 214 S CB 0.023 63.210 63.200 -0.022 0.000 0.785 214 S HN 0.234 nan 8.310 nan 0.000 0.495 215 L N 0.105 121.341 121.223 0.021 0.000 2.354 215 L HA 0.275 4.615 4.340 -0.000 0.000 0.212 215 L C 0.695 177.600 176.870 0.057 0.000 1.091 215 L CA 0.393 55.254 54.840 0.036 0.000 0.828 215 L CB -0.137 41.940 42.059 0.031 0.000 0.973 215 L HN 0.171 nan 8.230 nan 0.000 0.461 216 L N 0.000 121.277 121.223 0.090 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.906 54.840 0.110 0.000 0.813 216 L CB 0.000 42.182 42.059 0.205 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502