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 1k5g_1_G DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE ALPDED 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.906 176.000 -0.157 0.000 1.003 8 Q CA 0.000 55.736 55.803 -0.111 0.000 1.022 8 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 9 V N 3.613 123.384 119.914 -0.237 0.000 2.509 9 V HA 0.507 4.627 4.120 0.000 0.000 0.284 9 V C 0.023 175.779 176.094 -0.563 0.000 1.047 9 V CA -0.251 61.820 62.300 -0.381 0.000 0.952 9 V CB 1.730 33.284 31.823 -0.448 0.000 0.988 9 V HN 0.662 nan 8.190 nan 0.000 0.469 10 Q N 3.147 122.630 119.800 -0.530 0.000 2.333 10 Q HA 0.604 4.944 4.340 0.000 0.000 0.267 10 Q C -1.733 174.029 176.000 -0.398 0.000 1.012 10 Q CA -0.469 55.087 55.803 -0.412 0.000 0.824 10 Q CB 2.365 31.026 28.738 -0.129 0.000 1.290 10 Q HN 0.620 nan 8.270 nan 0.000 0.449 11 F N 1.210 121.215 119.950 0.092 0.000 2.520 11 F HA 0.376 4.903 4.527 0.000 0.000 0.322 11 F C 0.059 176.031 175.800 0.288 0.000 1.103 11 F CA -1.058 57.058 58.000 0.194 0.000 0.926 11 F CB 1.503 40.671 39.000 0.280 0.000 1.154 11 F HN 0.235 nan 8.300 nan 0.000 0.453 12 K N 4.178 124.824 120.400 0.409 0.000 2.268 12 K HA 0.504 4.824 4.320 0.000 0.000 0.276 12 K C -1.388 175.345 176.600 0.222 0.000 1.080 12 K CA -0.628 55.816 56.287 0.261 0.000 0.910 12 K CB 0.511 33.028 32.500 0.029 0.000 1.163 12 K HN 0.599 nan 8.250 nan 0.000 0.465 13 L N 5.149 126.562 121.223 0.316 0.000 2.296 13 L HA 0.375 4.715 4.340 0.000 0.000 0.286 13 L C -1.278 175.707 176.870 0.192 0.000 1.023 13 L CA -0.426 54.548 54.840 0.224 0.000 0.812 13 L CB 1.611 43.801 42.059 0.217 0.000 1.223 13 L HN 0.294 nan 8.230 nan 0.000 0.421 14 V N 6.417 126.402 119.914 0.119 0.000 2.385 14 V HA 0.300 4.420 4.120 0.000 0.000 0.269 14 V C -0.051 176.114 176.094 0.119 0.000 1.043 14 V CA -0.444 61.946 62.300 0.148 0.000 0.906 14 V CB 1.048 32.978 31.823 0.179 0.000 0.995 14 V HN 0.716 nan 8.190 nan 0.000 0.467 15 L N 7.437 128.733 121.223 0.123 0.000 2.264 15 L HA 0.717 5.057 4.340 0.000 0.000 0.289 15 L C -0.381 176.471 176.870 -0.030 0.000 1.044 15 L CA 0.443 55.310 54.840 0.045 0.000 0.807 15 L CB 1.395 43.515 42.059 0.102 0.000 1.192 15 L HN 0.455 nan 8.230 nan 0.000 0.425 16 V N 4.688 124.524 119.914 -0.131 0.000 3.130 16 V HA 1.048 5.168 4.120 0.000 0.000 0.310 16 V C -0.111 175.598 176.094 -0.642 0.000 1.158 16 V CA 0.321 62.399 62.300 -0.371 0.000 1.029 16 V CB 2.077 33.748 31.823 -0.254 0.000 1.057 16 V HN 1.078 nan 8.190 nan 0.000 0.436 17 G N 2.391 110.430 108.800 -1.268 0.000 2.350 17 G HA2 0.244 4.204 3.960 0.000 0.000 0.304 17 G HA3 0.244 4.204 3.960 0.000 0.000 0.304 17 G C -1.731 172.941 174.900 -0.381 0.000 1.421 17 G CA -0.723 43.753 45.100 -1.040 0.000 0.934 17 G HN 0.733 nan 8.290 nan 0.000 0.632 18 D N -0.178 120.370 120.400 0.247 0.000 2.449 18 D HA 0.457 5.097 4.640 0.000 0.000 0.236 18 D C 1.266 177.671 176.300 0.175 0.000 1.149 18 D CA 1.481 55.716 54.000 0.390 0.000 0.878 18 D CB 0.823 41.852 40.800 0.382 0.000 1.198 18 D HN 0.732 nan 8.370 nan 0.000 0.446 19 G N -0.077 108.835 108.800 0.186 0.000 2.491 19 G HA2 0.418 4.378 3.960 0.000 0.000 0.242 19 G HA3 0.418 4.378 3.960 0.000 0.000 0.242 19 G C 0.896 175.823 174.900 0.045 0.000 1.266 19 G CA -0.120 45.066 45.100 0.143 0.000 0.844 19 G HN 0.846 nan 8.290 nan 0.000 0.571 20 G N 0.385 109.141 108.800 -0.074 0.000 2.176 20 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 20 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 20 G C 1.006 175.765 174.900 -0.235 0.000 1.024 20 G CA 1.425 46.244 45.100 -0.467 0.000 0.755 20 G HN 1.635 nan 8.290 nan 0.000 0.507 21 T N -4.288 110.209 114.554 -0.094 0.000 3.033 21 T HA 0.490 4.841 4.350 0.000 0.000 0.248 21 T C 2.001 176.672 174.700 -0.049 0.000 1.040 21 T CA 1.711 63.777 62.100 -0.056 0.000 1.133 21 T CB 0.713 69.575 68.868 -0.011 0.000 0.895 21 T HN 1.864 nan 8.240 nan 0.000 0.465 22 G N 0.641 109.432 108.800 -0.016 0.000 3.272 22 G HA2 -0.069 3.891 3.960 0.000 0.000 0.219 22 G HA3 -0.069 3.891 3.960 0.000 0.000 0.219 22 G C 0.838 175.807 174.900 0.115 0.000 0.952 22 G CA 0.200 45.330 45.100 0.050 0.000 0.833 22 G HN 0.376 nan 8.290 nan 0.000 0.608 23 K N 0.701 121.143 120.400 0.070 0.000 2.015 23 K HA -0.221 4.099 4.320 0.000 0.000 0.220 23 K C 2.790 179.518 176.600 0.212 0.000 1.055 23 K CA 2.723 59.082 56.287 0.120 0.000 0.951 23 K CB -0.532 31.999 32.500 0.051 0.000 0.725 23 K HN 0.490 nan 8.250 nan 0.000 0.449 24 T N -0.544 114.102 114.554 0.154 0.000 2.674 24 T HA -0.140 4.210 4.350 0.000 0.000 0.265 24 T C 2.095 176.865 174.700 0.117 0.000 1.039 24 T CA 1.888 64.067 62.100 0.132 0.000 1.150 24 T CB -1.008 67.923 68.868 0.105 0.000 0.864 24 T HN 0.164 nan 8.240 nan 0.000 0.427 25 T N 1.976 116.600 114.554 0.117 0.000 2.649 25 T HA -0.159 4.191 4.350 0.000 0.000 0.268 25 T C 1.398 176.217 174.700 0.198 0.000 1.036 25 T CA 1.774 63.935 62.100 0.101 0.000 1.157 25 T CB -0.772 68.165 68.868 0.114 0.000 0.861 25 T HN 0.384 nan 8.240 nan 0.000 0.445 26 F N 1.915 121.950 119.950 0.141 0.000 2.046 26 F HA -0.161 4.366 4.527 0.000 0.000 0.297 26 F C 2.358 178.330 175.800 0.286 0.000 1.123 26 F CA 1.033 59.171 58.000 0.229 0.000 1.199 26 F CB -0.874 38.241 39.000 0.192 0.000 0.972 26 F HN -0.069 nan 8.300 nan 0.000 0.474 27 V N 0.544 120.563 119.914 0.175 0.000 2.332 27 V HA -0.339 3.781 4.120 0.000 0.000 0.248 27 V C 2.423 178.477 176.094 -0.066 0.000 1.055 27 V CA 2.292 64.618 62.300 0.043 0.000 1.038 27 V CB -0.856 31.052 31.823 0.141 0.000 0.651 27 V HN 0.272 nan 8.190 nan 0.000 0.450 28 K N 0.853 121.211 120.400 -0.071 0.000 1.978 28 K HA -0.235 4.085 4.320 0.000 0.000 0.214 28 K C 2.293 178.848 176.600 -0.075 0.000 1.049 28 K CA 2.180 58.398 56.287 -0.116 0.000 0.939 28 K CB -0.561 31.888 32.500 -0.086 0.000 0.721 28 K HN 0.342 nan 8.250 nan 0.000 0.441 29 R N -0.610 119.871 120.500 -0.032 0.000 2.140 29 R HA -0.234 4.106 4.340 0.000 0.000 0.250 29 R C 1.893 178.139 176.300 -0.091 0.000 1.150 29 R CA 2.283 58.354 56.100 -0.048 0.000 0.966 29 R CB -0.667 29.624 30.300 -0.015 0.000 0.869 29 R HN 0.462 nan 8.270 nan 0.000 0.445 30 H N -1.076 117.917 119.070 -0.128 0.000 2.561 30 H HA -0.012 4.544 4.556 0.000 0.000 0.278 30 H C 0.300 175.523 175.328 -0.176 0.000 1.014 30 H CA 1.317 57.283 56.048 -0.136 0.000 1.211 30 H CB 0.334 29.924 29.762 -0.286 0.000 1.365 30 H HN 0.299 nan 8.280 nan 0.000 0.594 31 L N -4.450 116.733 121.223 -0.067 0.000 3.259 31 L HA 0.433 4.773 4.340 0.000 0.000 0.292 31 L C 0.714 177.532 176.870 -0.088 0.000 1.219 31 L CA 0.001 54.782 54.840 -0.098 0.000 1.035 31 L CB 0.214 42.207 42.059 -0.110 0.000 1.424 31 L HN -0.136 nan 8.230 nan 0.000 0.603 32 T N -1.463 113.042 114.554 -0.081 0.000 3.151 32 T HA 0.443 4.793 4.350 0.000 0.000 0.257 32 T C 1.308 175.968 174.700 -0.068 0.000 0.872 32 T CA 0.541 62.599 62.100 -0.069 0.000 0.873 32 T CB 0.930 69.759 68.868 -0.066 0.000 1.272 32 T HN 0.382 nan 8.240 nan 0.000 0.543 33 G N 2.689 111.440 108.800 -0.081 0.000 2.253 33 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 33 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 33 G C -0.008 174.853 174.900 -0.065 0.000 0.998 33 G CA 0.347 45.388 45.100 -0.097 0.000 0.621 33 G HN 0.733 nan 8.290 nan 0.000 0.524 34 E N -0.103 120.074 120.200 -0.038 0.000 2.398 34 E HA 0.460 4.810 4.350 0.000 0.000 0.263 34 E C -0.332 176.303 176.600 0.058 0.000 1.046 34 E CA -0.720 55.679 56.400 -0.002 0.000 0.908 34 E CB 0.762 30.446 29.700 -0.027 0.000 0.963 34 E HN 0.410 nan 8.360 nan 0.000 0.431 35 F N 2.625 122.538 119.950 -0.061 0.000 2.309 35 F HA 0.213 4.740 4.527 0.000 0.000 0.366 35 F C -0.233 175.555 175.800 -0.020 0.000 1.104 35 F CA -1.440 56.534 58.000 -0.044 0.000 1.179 35 F CB 0.433 39.404 39.000 -0.047 0.000 1.437 35 F HN 0.485 nan 8.300 nan 0.000 0.528 36 E N 4.926 124.864 120.200 -0.437 0.000 2.341 36 E HA -0.031 4.319 4.350 0.000 0.000 0.256 36 E C 0.731 176.881 176.600 -0.751 0.000 1.125 36 E CA 0.312 56.455 56.400 -0.428 0.000 0.939 36 E CB 0.372 29.938 29.700 -0.223 0.000 0.991 36 E HN 0.757 nan 8.360 nan 0.000 0.458 37 K N 2.998 123.031 120.400 -0.613 0.000 2.400 37 K HA 0.120 4.440 4.320 0.000 0.000 0.194 37 K C 0.191 176.679 176.600 -0.188 0.000 1.033 37 K CA 0.019 56.013 56.287 -0.487 0.000 1.021 37 K CB 0.343 32.716 32.500 -0.211 0.000 0.808 37 K HN 0.014 nan 8.250 nan 0.000 0.505 38 K N 1.776 122.097 120.400 -0.133 0.000 2.234 38 K HA 0.060 4.380 4.320 0.000 0.000 0.282 38 K C -1.019 175.610 176.600 0.048 0.000 1.039 38 K CA -0.674 55.596 56.287 -0.029 0.000 0.928 38 K CB 0.637 33.115 32.500 -0.036 0.000 1.039 38 K HN 0.041 nan 8.250 nan 0.000 0.470 39 Y N 3.511 123.776 120.300 -0.057 0.000 2.556 39 Y HA 0.177 4.727 4.550 0.000 0.000 0.352 39 Y C -0.736 175.151 175.900 -0.023 0.000 1.006 39 Y CA -0.879 57.200 58.100 -0.035 0.000 1.277 39 Y CB 0.286 38.738 38.460 -0.014 0.000 1.136 39 Y HN 0.148 nan 8.280 nan 0.000 0.523 40 V N 7.193 127.077 119.914 -0.049 0.000 2.284 40 V HA 0.492 4.612 4.120 0.000 0.000 0.274 40 V C 0.195 176.174 176.094 -0.192 0.000 1.023 40 V CA -0.954 61.216 62.300 -0.217 0.000 0.808 40 V CB 0.449 32.217 31.823 -0.092 0.000 1.035 40 V HN 1.005 nan 8.190 nan 0.000 0.445 41 A N 3.882 126.457 122.820 -0.407 0.000 2.608 41 A HA 0.140 4.460 4.320 0.000 0.000 0.239 41 A C 0.827 178.390 177.584 -0.035 0.000 1.018 41 A CA 0.627 52.568 52.037 -0.161 0.000 0.766 41 A CB -0.173 18.715 19.000 -0.188 0.000 0.928 41 A HN 0.754 nan 8.150 nan 0.000 0.512 42 T N 5.014 119.589 114.554 0.036 0.000 2.992 42 T HA 0.339 4.689 4.350 0.000 0.000 0.299 42 T C 0.109 174.818 174.700 0.016 0.000 1.027 42 T CA -0.131 61.987 62.100 0.030 0.000 1.001 42 T CB -0.597 68.300 68.868 0.049 0.000 1.005 42 T HN 0.400 nan 8.240 nan 0.000 0.599 43 L N 3.777 125.001 121.223 0.002 0.000 2.534 43 L HA 0.359 4.699 4.340 0.000 0.000 0.271 43 L C 1.516 178.394 176.870 0.014 0.000 1.178 43 L CA 1.306 56.152 54.840 0.010 0.000 0.907 43 L CB -0.661 41.399 42.059 0.001 0.000 1.164 43 L HN 0.883 nan 8.230 nan 0.000 0.482 44 G N 2.862 111.691 108.800 0.048 0.000 2.687 44 G HA2 -0.242 3.718 3.960 0.000 0.000 0.303 44 G HA3 -0.242 3.718 3.960 0.000 0.000 0.303 44 G C -0.175 174.725 174.900 0.000 0.000 1.209 44 G CA 0.126 45.278 45.100 0.088 0.000 0.968 44 G HN 0.941 nan 8.290 nan 0.000 0.549 45 V N 1.011 120.878 119.914 -0.079 0.000 2.817 45 V HA 0.655 4.775 4.120 0.000 0.000 0.303 45 V C -1.381 174.566 176.094 -0.246 0.000 1.151 45 V CA -0.261 61.891 62.300 -0.247 0.000 0.929 45 V CB 1.813 33.358 31.823 -0.463 0.000 1.030 45 V HN 0.789 nan 8.190 nan 0.000 0.427 46 E N 4.422 124.462 120.200 -0.268 0.000 2.165 46 E HA 0.511 4.861 4.350 0.000 0.000 0.266 46 E C -1.165 175.099 176.600 -0.561 0.000 0.889 46 E CA -0.634 55.529 56.400 -0.393 0.000 0.756 46 E CB 2.352 31.854 29.700 -0.329 0.000 1.131 46 E HN 0.543 nan 8.360 nan 0.000 0.411 47 V N 5.291 124.826 119.914 -0.632 0.000 2.353 47 V HA 0.109 4.229 4.120 0.000 0.000 0.264 47 V C -0.214 175.600 176.094 -0.466 0.000 1.049 47 V CA -0.368 61.577 62.300 -0.591 0.000 0.896 47 V CB 0.077 31.455 31.823 -0.742 0.000 1.025 47 V HN 0.590 nan 8.190 nan 0.000 0.475 48 H N 6.607 125.643 119.070 -0.057 0.000 2.476 48 H HA 0.442 4.998 4.556 0.000 0.000 0.328 48 H C -2.509 172.837 175.328 0.030 0.000 1.073 48 H CA -2.088 53.951 56.048 -0.016 0.000 1.229 48 H CB 2.383 32.148 29.762 0.006 0.000 1.432 48 H HN 0.404 nan 8.280 nan 0.000 0.477 49 P HA 0.349 nan 4.420 nan 0.000 0.298 49 P C -0.726 176.576 177.300 0.005 0.000 1.314 49 P CA -0.602 62.548 63.100 0.084 0.000 0.854 49 P CB 1.872 33.599 31.700 0.044 0.000 1.019 50 L N 3.264 124.470 121.223 -0.028 0.000 2.365 50 L HA 0.615 4.956 4.340 0.000 0.000 0.273 50 L C 0.310 176.995 176.870 -0.309 0.000 1.000 50 L CA -1.282 53.407 54.840 -0.252 0.000 0.819 50 L CB 2.290 44.090 42.059 -0.431 0.000 1.284 50 L HN 0.194 nan 8.230 nan 0.000 0.418 51 V N -1.025 118.624 119.914 -0.441 0.000 2.667 51 V HA 0.677 4.797 4.120 0.000 0.000 0.308 51 V C -0.937 174.829 176.094 -0.546 0.000 1.048 51 V CA -0.620 61.464 62.300 -0.360 0.000 0.928 51 V CB 1.881 33.576 31.823 -0.214 0.000 1.004 51 V HN 0.477 nan 8.190 nan 0.000 0.444 52 F N 0.810 120.703 119.950 -0.095 0.000 2.588 52 F HA 0.675 5.202 4.527 0.000 0.000 0.310 52 F C -0.208 175.557 175.800 -0.058 0.000 1.082 52 F CA -0.579 57.433 58.000 0.021 0.000 0.929 52 F CB 2.165 41.293 39.000 0.213 0.000 1.254 52 F HN 0.618 nan 8.300 nan 0.000 0.455 53 H N -0.224 119.072 119.070 0.376 0.000 2.476 53 H HA 0.584 5.140 4.556 0.000 0.000 0.328 53 H C 0.017 175.519 175.328 0.291 0.000 1.073 53 H CA -0.483 55.714 56.048 0.248 0.000 1.229 53 H CB 1.594 31.448 29.762 0.153 0.000 1.432 53 H HN 0.650 nan 8.280 nan 0.000 0.477 54 T N -0.789 113.908 114.554 0.238 0.000 2.910 54 T HA 0.137 4.487 4.350 0.000 0.000 0.287 54 T C 1.160 175.920 174.700 0.101 0.000 1.050 54 T CA -1.025 61.162 62.100 0.144 0.000 1.011 54 T CB 1.090 69.991 68.868 0.054 0.000 1.195 54 T HN 0.702 nan 8.240 nan 0.000 0.540 55 N N 0.113 118.844 118.700 0.052 0.000 2.573 55 N HA -0.080 4.660 4.740 0.000 0.000 0.187 55 N C 0.886 176.415 175.510 0.032 0.000 1.107 55 N CA 0.267 53.341 53.050 0.040 0.000 0.918 55 N CB -0.084 38.413 38.487 0.017 0.000 0.966 55 N HN 0.576 nan 8.380 nan 0.000 0.448 56 R N 0.162 120.679 120.500 0.029 0.000 2.652 56 R HA 0.306 4.646 4.340 0.000 0.000 0.372 56 R C 0.204 176.517 176.300 0.022 0.000 1.104 56 R CA 0.200 56.312 56.100 0.020 0.000 1.072 56 R CB 0.772 31.079 30.300 0.011 0.000 1.367 56 R HN 0.299 nan 8.270 nan 0.000 0.577 57 G N 1.780 110.603 108.800 0.038 0.000 2.661 57 G HA2 -0.162 3.798 3.960 0.000 0.000 0.685 57 G HA3 -0.162 3.798 3.960 0.000 0.000 0.685 57 G C -3.047 171.843 174.900 -0.016 0.000 1.298 57 G CA -1.209 43.906 45.100 0.025 0.000 0.855 57 G HN -0.005 nan 8.290 nan 0.000 0.560 58 P HA 0.599 nan 4.420 nan 0.000 0.290 58 P C 0.000 177.166 177.300 -0.224 0.000 1.276 58 P CA -0.344 62.566 63.100 -0.317 0.000 0.808 58 P CB 1.121 32.515 31.700 -0.511 0.000 0.966 59 I N -0.807 119.641 120.570 -0.204 0.000 2.740 59 I HA 0.663 4.833 4.170 0.000 0.000 0.303 59 I C -0.650 175.303 176.117 -0.274 0.000 1.044 59 I CA -1.431 59.717 61.300 -0.253 0.000 1.064 59 I CB 2.924 40.811 38.000 -0.189 0.000 1.249 59 I HN 0.161 nan 8.210 nan 0.000 0.433 60 K N 4.646 124.836 120.400 -0.350 0.000 2.450 60 K HA 0.504 4.825 4.320 0.000 0.000 0.257 60 K C -1.888 174.637 176.600 -0.125 0.000 0.953 60 K CA -0.439 55.720 56.287 -0.215 0.000 0.844 60 K CB 1.282 33.694 32.500 -0.146 0.000 1.103 60 K HN 0.607 nan 8.250 nan 0.000 0.429 61 F N 3.021 123.081 119.950 0.184 0.000 2.420 61 F HA 0.250 4.777 4.527 0.000 0.000 0.352 61 F C 0.737 176.681 175.800 0.239 0.000 1.108 61 F CA -0.785 57.408 58.000 0.322 0.000 1.162 61 F CB 0.981 40.255 39.000 0.456 0.000 1.118 61 F HN 0.437 nan 8.300 nan 0.000 0.510 62 N N 3.787 122.782 118.700 0.492 0.000 2.918 62 N HA 0.116 4.856 4.740 0.000 0.000 0.247 62 N C -0.754 175.073 175.510 0.528 0.000 1.117 62 N CA -0.106 53.192 53.050 0.413 0.000 1.005 62 N CB 1.086 39.822 38.487 0.415 0.000 1.297 62 N HN 0.223 nan 8.380 nan 0.000 0.513 63 V N 2.331 122.512 119.914 0.445 0.000 2.434 63 V HA -0.085 4.035 4.120 0.000 0.000 0.281 63 V C 0.070 176.407 176.094 0.404 0.000 1.005 63 V CA -0.137 62.425 62.300 0.436 0.000 1.089 63 V CB -0.410 31.653 31.823 0.400 0.000 0.978 63 V HN 0.457 nan 8.190 nan 0.000 0.474 64 W N 3.960 125.324 121.300 0.108 0.000 2.318 64 W HA 0.283 4.943 4.660 0.000 0.000 0.362 64 W C 0.581 177.077 176.519 -0.039 0.000 0.978 64 W CA -1.040 56.309 57.345 0.008 0.000 1.509 64 W CB 0.115 29.578 29.460 0.005 0.000 1.437 64 W HN 0.517 nan 8.180 nan 0.000 0.361 65 D N 2.615 123.085 120.400 0.118 0.000 2.371 65 D HA 0.040 4.680 4.640 0.000 0.000 0.256 65 D C 0.487 176.743 176.300 -0.074 0.000 1.193 65 D CA 0.499 54.545 54.000 0.076 0.000 0.881 65 D CB 0.973 41.870 40.800 0.162 0.000 1.143 65 D HN 0.311 nan 8.370 nan 0.000 0.473 66 T N 0.258 114.746 114.554 -0.110 0.000 2.937 66 T HA 0.717 5.068 4.350 0.000 0.000 0.283 66 T C -0.200 174.446 174.700 -0.090 0.000 1.012 66 T CA -1.001 60.964 62.100 -0.225 0.000 0.997 66 T CB 1.541 70.257 68.868 -0.253 0.000 1.136 66 T HN 0.321 nan 8.240 nan 0.000 0.551 67 A N 0.214 123.019 122.820 -0.026 0.000 2.260 67 A HA 0.638 4.958 4.320 0.000 0.000 0.308 67 A C 1.266 178.919 177.584 0.115 0.000 1.254 67 A CA -0.436 51.636 52.037 0.058 0.000 0.874 67 A CB -0.023 19.029 19.000 0.086 0.000 1.153 67 A HN 1.222 nan 8.150 nan 0.000 0.527 68 G N 1.089 109.957 108.800 0.114 0.000 3.155 68 G HA2 0.188 4.148 3.960 0.000 0.000 0.213 68 G HA3 0.188 4.148 3.960 0.000 0.000 0.213 68 G C 0.766 175.827 174.900 0.268 0.000 1.196 68 G CA 0.335 45.566 45.100 0.218 0.000 0.846 68 G HN 0.699 nan 8.290 nan 0.000 0.516 69 Q N 0.158 120.066 119.800 0.180 0.000 2.387 69 Q HA 0.122 4.462 4.340 0.000 0.000 0.208 69 Q C 0.846 176.872 176.000 0.042 0.000 0.935 69 Q CA 0.027 55.893 55.803 0.105 0.000 0.891 69 Q CB 0.158 28.945 28.738 0.081 0.000 1.007 69 Q HN 0.538 nan 8.270 nan 0.000 0.548 70 E N 2.211 122.462 120.200 0.085 0.000 3.072 70 E HA -0.123 4.227 4.350 0.000 0.000 0.241 70 E C -0.614 175.919 176.600 -0.112 0.000 0.962 70 E CA 0.357 56.785 56.400 0.046 0.000 0.955 70 E CB 0.071 29.863 29.700 0.153 0.000 0.899 70 E HN 0.081 nan 8.360 nan 0.000 0.547 71 K N 2.903 123.181 120.400 -0.203 0.000 2.485 71 K HA -0.014 4.307 4.320 0.000 0.000 0.277 71 K C -0.188 176.201 176.600 -0.352 0.000 0.990 71 K CA -0.032 55.997 56.287 -0.430 0.000 0.994 71 K CB 0.256 32.650 32.500 -0.177 0.000 0.906 71 K HN 0.242 nan 8.250 nan 0.000 0.488 72 F N 0.871 120.769 119.950 -0.087 0.000 2.572 72 F HA 0.352 4.879 4.527 0.000 0.000 0.370 72 F C 1.259 177.071 175.800 0.021 0.000 1.103 72 F CA -0.090 57.896 58.000 -0.024 0.000 1.286 72 F CB 0.193 39.091 39.000 -0.170 0.000 1.105 72 F HN 0.603 nan 8.300 nan 0.000 0.583 73 G N 0.689 109.641 108.800 0.253 0.000 2.317 73 G HA2 0.385 4.345 3.960 0.000 0.000 0.293 73 G HA3 0.385 4.345 3.960 0.000 0.000 0.293 73 G C 0.434 175.415 174.900 0.134 0.000 1.287 73 G CA -0.355 44.839 45.100 0.157 0.000 0.850 73 G HN 0.851 nan 8.290 nan 0.000 0.515 74 G N -0.551 108.297 108.800 0.080 0.000 2.471 74 G HA2 0.039 3.999 3.960 0.000 0.000 0.219 74 G HA3 0.039 3.999 3.960 0.000 0.000 0.219 74 G C 1.693 176.595 174.900 0.004 0.000 1.125 74 G CA 0.952 46.085 45.100 0.055 0.000 0.775 74 G HN 0.512 nan 8.290 nan 0.000 0.548 75 L N -0.677 120.540 121.223 -0.010 0.000 2.450 75 L HA 0.031 4.371 4.340 0.000 0.000 0.224 75 L C 2.860 179.629 176.870 -0.170 0.000 1.149 75 L CA 0.592 55.394 54.840 -0.063 0.000 0.816 75 L CB -0.098 41.938 42.059 -0.039 0.000 0.932 75 L HN 0.185 nan 8.230 nan 0.000 0.449 76 R N -0.821 119.576 120.500 -0.172 0.000 2.265 76 R HA -0.050 4.290 4.340 0.000 0.000 0.194 76 R C 1.490 177.446 176.300 -0.574 0.000 0.931 76 R CA 0.061 55.889 56.100 -0.454 0.000 1.032 76 R CB 0.175 30.346 30.300 -0.215 0.000 0.980 76 R HN 0.170 nan 8.270 nan 0.000 0.497 77 D N 0.125 120.406 120.400 -0.197 0.000 2.248 77 D HA -0.228 4.413 4.640 0.000 0.000 0.191 77 D C 1.718 177.930 176.300 -0.147 0.000 1.013 77 D CA 1.837 55.801 54.000 -0.060 0.000 0.883 77 D CB -0.533 40.271 40.800 0.006 0.000 0.915 77 D HN 0.427 nan 8.370 nan 0.000 0.448 78 G N -0.431 108.233 108.800 -0.227 0.000 2.513 78 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 78 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 78 G C 1.303 176.192 174.900 -0.018 0.000 1.160 78 G CA 1.310 46.346 45.100 -0.106 0.000 0.767 78 G HN 0.272 nan 8.290 nan 0.000 0.571 79 Y N 0.046 120.265 120.300 -0.135 0.000 2.114 79 Y HA -0.054 4.496 4.550 0.000 0.000 0.284 79 Y C 2.730 178.462 175.900 -0.280 0.000 1.143 79 Y CA 0.587 58.583 58.100 -0.174 0.000 1.135 79 Y CB -1.435 36.904 38.460 -0.202 0.000 0.980 79 Y HN 0.381 nan 8.280 nan 0.000 0.499 80 Y N -0.312 120.043 120.300 0.092 0.000 2.128 80 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 80 Y C 1.470 177.322 175.900 -0.080 0.000 1.154 80 Y CA -0.289 57.813 58.100 0.004 0.000 1.149 80 Y CB -0.392 38.098 38.460 0.049 0.000 0.976 80 Y HN -0.066 nan 8.280 nan 0.000 0.505 81 I N 2.134 122.750 120.570 0.077 0.000 3.115 81 I HA -0.338 3.832 4.170 0.000 0.000 0.315 81 I C 1.173 177.257 176.117 -0.055 0.000 1.211 81 I CA 1.025 62.332 61.300 0.011 0.000 1.453 81 I CB 0.081 38.082 38.000 0.002 0.000 1.307 81 I HN 0.582 nan 8.210 nan 0.000 0.568 82 Q N 1.541 121.331 119.800 -0.018 0.000 2.363 82 Q HA -0.283 4.057 4.340 0.000 0.000 0.253 82 Q C 0.418 176.395 176.000 -0.039 0.000 1.031 82 Q CA 0.875 56.668 55.803 -0.017 0.000 1.048 82 Q CB -0.858 27.878 28.738 -0.004 0.000 1.545 82 Q HN 0.751 nan 8.270 nan 0.000 0.546 83 A N 0.217 123.004 122.820 -0.056 0.000 2.346 83 A HA 0.190 4.510 4.320 0.000 0.000 0.255 83 A C 0.785 178.382 177.584 0.022 0.000 1.113 83 A CA 0.466 52.472 52.037 -0.053 0.000 0.798 83 A CB 0.387 19.369 19.000 -0.030 0.000 1.073 83 A HN 0.425 nan 8.150 nan 0.000 0.502 84 Q N -1.673 118.164 119.800 0.061 0.000 2.040 84 Q HA 0.296 4.637 4.340 0.000 0.000 0.212 84 Q C -0.675 175.354 176.000 0.049 0.000 0.766 84 Q CA 0.337 56.181 55.803 0.068 0.000 0.967 84 Q CB 0.786 29.601 28.738 0.128 0.000 1.202 84 Q HN 1.025 nan 8.270 nan 0.000 0.446 85 C N -3.014 116.326 119.300 0.065 0.000 3.037 85 C HA 0.934 5.394 4.460 0.000 0.000 0.335 85 C C -1.471 173.555 174.990 0.060 0.000 1.333 85 C CA -0.630 58.427 59.018 0.064 0.000 1.211 85 C CB 0.906 28.688 27.740 0.069 0.000 1.377 85 C HN 0.271 nan 8.230 nan 0.000 0.451 86 A N 0.144 122.989 122.820 0.043 0.000 2.544 86 A HA 0.873 5.193 4.320 0.000 0.000 0.291 86 A C -1.892 175.682 177.584 -0.016 0.000 1.055 86 A CA -0.511 51.543 52.037 0.028 0.000 0.651 86 A CB 0.651 19.679 19.000 0.047 0.000 1.296 86 A HN 1.503 nan 8.150 nan 0.000 0.431 87 I N 0.916 121.460 120.570 -0.043 0.000 2.499 87 I HA 0.436 4.606 4.170 0.000 0.000 0.288 87 I C -1.006 175.066 176.117 -0.076 0.000 1.048 87 I CA -0.307 60.929 61.300 -0.105 0.000 1.062 87 I CB 1.902 39.772 38.000 -0.216 0.000 1.238 87 I HN 0.503 nan 8.210 nan 0.000 0.426 88 I N 6.187 126.735 120.570 -0.037 0.000 2.377 88 I HA 0.476 4.646 4.170 0.000 0.000 0.293 88 I C -0.310 175.802 176.117 -0.008 0.000 0.987 88 I CA -0.390 60.907 61.300 -0.005 0.000 1.185 88 I CB 1.830 39.909 38.000 0.131 0.000 1.341 88 I HN 0.533 nan 8.210 nan 0.000 0.455 89 M N 7.759 127.328 119.600 -0.053 0.000 2.535 89 M HA 0.643 5.123 4.480 0.000 0.000 0.314 89 M C -1.645 174.729 176.300 0.123 0.000 1.153 89 M CA -0.550 54.722 55.300 -0.047 0.000 0.924 89 M CB 2.096 34.597 32.600 -0.166 0.000 1.710 89 M HN 0.519 nan 8.290 nan 0.000 0.451 90 F N 0.575 120.518 119.950 -0.011 0.000 2.654 90 F HA 0.567 5.094 4.527 0.000 0.000 0.308 90 F C -1.571 174.242 175.800 0.021 0.000 1.108 90 F CA -1.189 56.842 58.000 0.051 0.000 0.957 90 F CB 0.907 39.995 39.000 0.147 0.000 1.309 90 F HN 0.459 nan 8.300 nan 0.000 0.446 91 D N 2.248 122.709 120.400 0.102 0.000 2.339 91 D HA 0.197 4.837 4.640 0.000 0.000 0.241 91 D C 0.965 177.299 176.300 0.058 0.000 1.183 91 D CA -0.121 53.865 54.000 -0.024 0.000 0.859 91 D CB 1.817 42.633 40.800 0.027 0.000 1.067 91 D HN 0.503 nan 8.370 nan 0.000 0.484 92 V N 3.503 123.336 119.914 -0.134 0.000 2.764 92 V HA -0.239 3.881 4.120 0.000 0.000 0.261 92 V C 2.097 178.215 176.094 0.039 0.000 1.108 92 V CA 2.516 64.800 62.300 -0.025 0.000 1.129 92 V CB -0.752 30.994 31.823 -0.128 0.000 0.701 92 V HN 0.816 nan 8.190 nan 0.000 0.495 93 T N -4.448 110.125 114.554 0.030 0.000 3.105 93 T HA 0.155 4.505 4.350 0.000 0.000 0.253 93 T C 0.707 175.445 174.700 0.064 0.000 1.047 93 T CA 0.525 62.646 62.100 0.035 0.000 0.944 93 T CB 0.341 69.217 68.868 0.013 0.000 1.016 93 T HN 0.282 nan 8.240 nan 0.000 0.544 94 S N 0.859 116.624 115.700 0.109 0.000 2.622 94 S HA 0.413 4.883 4.470 0.000 0.000 0.283 94 S C 1.001 175.703 174.600 0.170 0.000 1.197 94 S CA -0.914 57.360 58.200 0.123 0.000 1.146 94 S CB 1.083 64.356 63.200 0.121 0.000 1.007 94 S HN 0.452 nan 8.310 nan 0.000 0.478 95 R N 3.603 124.182 120.500 0.132 0.000 2.083 95 R HA -0.072 4.268 4.340 0.000 0.000 0.237 95 R C 1.503 177.880 176.300 0.128 0.000 1.137 95 R CA 2.295 58.484 56.100 0.148 0.000 0.951 95 R CB -0.689 29.670 30.300 0.099 0.000 0.851 95 R HN 0.592 nan 8.270 nan 0.000 0.434 96 V N 0.143 120.113 119.914 0.094 0.000 2.453 96 V HA -0.284 3.836 4.120 0.000 0.000 0.252 96 V C 2.316 178.470 176.094 0.100 0.000 1.068 96 V CA 2.355 64.698 62.300 0.072 0.000 1.070 96 V CB -0.718 31.147 31.823 0.070 0.000 0.664 96 V HN 0.552 nan 8.190 nan 0.000 0.461 97 T N -1.663 112.990 114.554 0.165 0.000 2.904 97 T HA -0.164 4.186 4.350 0.000 0.000 0.267 97 T C 1.695 176.542 174.700 0.244 0.000 1.059 97 T CA 1.365 63.606 62.100 0.234 0.000 1.137 97 T CB -0.169 68.866 68.868 0.278 0.000 0.879 97 T HN 0.645 nan 8.240 nan 0.000 0.467 98 Y N 1.585 121.876 120.300 -0.015 0.000 2.206 98 Y HA 0.190 4.740 4.550 0.000 0.000 0.292 98 Y C 2.104 177.809 175.900 -0.326 0.000 1.123 98 Y CA 1.243 59.085 58.100 -0.430 0.000 1.142 98 Y CB -0.429 37.703 38.460 -0.548 0.000 1.006 98 Y HN -0.017 nan 8.280 nan 0.000 0.518 99 K N 0.817 121.007 120.400 -0.351 0.000 2.286 99 K HA -0.185 4.135 4.320 0.000 0.000 0.203 99 K C 1.456 177.850 176.600 -0.343 0.000 1.045 99 K CA 1.612 57.651 56.287 -0.413 0.000 0.935 99 K CB -0.340 32.041 32.500 -0.198 0.000 0.737 99 K HN 0.376 nan 8.250 nan 0.000 0.460 100 N N -1.093 117.494 118.700 -0.189 0.000 2.422 100 N HA -0.017 4.723 4.740 0.000 0.000 0.181 100 N C 1.076 176.501 175.510 -0.141 0.000 1.080 100 N CA 0.206 53.179 53.050 -0.128 0.000 0.893 100 N CB 0.312 38.850 38.487 0.086 0.000 0.973 100 N HN -0.126 nan 8.380 nan 0.000 0.456 101 V N 1.826 121.632 119.914 -0.180 0.000 2.250 101 V HA -0.237 3.883 4.120 0.000 0.000 0.250 101 V C -0.634 175.247 176.094 -0.356 0.000 1.060 101 V CA 1.993 64.197 62.300 -0.160 0.000 1.030 101 V CB -1.395 30.180 31.823 -0.413 0.000 0.643 101 V HN 0.252 nan 8.190 nan 0.000 0.445 102 P HA -0.156 nan 4.420 nan 0.000 0.216 102 P C 1.443 178.590 177.300 -0.255 0.000 1.157 102 P CA 1.697 64.443 63.100 -0.591 0.000 0.880 102 P CB -0.175 31.233 31.700 -0.486 0.000 0.791 103 N N -1.959 116.474 118.700 -0.445 0.000 2.142 103 N HA -0.151 4.589 4.740 0.000 0.000 0.186 103 N C 1.831 177.010 175.510 -0.552 0.000 1.023 103 N CA 1.193 53.794 53.050 -0.747 0.000 0.852 103 N CB -0.692 36.907 38.487 -1.480 0.000 0.998 103 N HN 0.320 nan 8.380 nan 0.000 0.424 104 W N 1.098 122.322 121.300 -0.127 0.000 2.354 104 W HA -0.100 4.561 4.660 0.000 0.000 0.315 104 W C 1.522 178.055 176.519 0.023 0.000 1.206 104 W CA 0.406 57.810 57.345 0.099 0.000 1.290 104 W CB -0.578 28.978 29.460 0.160 0.000 1.152 104 W HN 0.128 nan 8.180 nan 0.000 0.489 105 H N 0.686 119.874 119.070 0.196 0.000 3.224 105 H HA 0.177 4.733 4.556 0.000 0.000 0.265 105 H C 0.900 176.276 175.328 0.081 0.000 1.461 105 H CA 1.258 57.399 56.048 0.155 0.000 1.509 105 H CB -0.186 29.746 29.762 0.282 0.000 1.686 105 H HN 0.294 nan 8.280 nan 0.000 0.514 106 R N 2.646 123.103 120.500 -0.072 0.000 2.185 106 R HA -0.141 4.200 4.340 0.000 0.000 0.029 106 R C 0.704 176.935 176.300 -0.115 0.000 0.821 106 R CA 0.562 56.629 56.100 -0.055 0.000 3.402 106 R CB -0.703 29.582 30.300 -0.024 0.000 0.828 106 R HN 0.458 nan 8.270 nan 0.000 0.566 107 D N 1.062 121.407 120.400 -0.092 0.000 2.263 107 D HA -0.056 4.584 4.640 0.000 0.000 0.208 107 D C 1.607 177.721 176.300 -0.309 0.000 0.971 107 D CA 1.278 55.260 54.000 -0.030 0.000 0.867 107 D CB 0.245 41.169 40.800 0.206 0.000 0.929 107 D HN 0.367 nan 8.370 nan 0.000 0.492 108 L N -0.223 120.759 121.223 -0.403 0.000 2.130 108 L HA -0.010 4.330 4.340 0.000 0.000 0.200 108 L C 2.046 178.667 176.870 -0.414 0.000 1.075 108 L CA 0.766 55.206 54.840 -0.666 0.000 0.768 108 L CB -0.169 41.651 42.059 -0.398 0.000 0.933 108 L HN 0.072 nan 8.230 nan 0.000 0.451 109 V N -2.662 117.039 119.914 -0.355 0.000 3.444 109 V HA -0.095 4.025 4.120 0.000 0.000 0.271 109 V C 2.214 178.225 176.094 -0.137 0.000 1.188 109 V CA 1.096 63.245 62.300 -0.250 0.000 1.168 109 V CB -1.096 30.556 31.823 -0.286 0.000 0.810 109 V HN 0.465 nan 8.190 nan 0.000 0.500 110 R N 0.750 121.172 120.500 -0.129 0.000 2.161 110 R HA 0.041 4.381 4.340 0.000 0.000 0.213 110 R C 1.923 178.207 176.300 -0.028 0.000 1.055 110 R CA 1.571 57.636 56.100 -0.057 0.000 0.996 110 R CB 0.330 30.613 30.300 -0.030 0.000 0.901 110 R HN 0.635 nan 8.270 nan 0.000 0.456 111 V N -2.744 117.149 119.914 -0.036 0.000 3.570 111 V HA 0.103 4.223 4.120 0.000 0.000 0.257 111 V C 1.268 177.362 176.094 0.000 0.000 1.272 111 V CA 0.194 62.502 62.300 0.014 0.000 1.079 111 V CB 0.510 32.387 31.823 0.089 0.000 0.829 111 V HN 0.306 nan 8.190 nan 0.000 0.454 112 C N 0.275 119.553 119.300 -0.037 0.000 2.865 112 C HA 0.348 4.808 4.460 0.000 0.000 0.280 112 C C 1.721 176.694 174.990 -0.028 0.000 1.255 112 C CA 0.605 59.606 59.018 -0.028 0.000 1.705 112 C CB -0.339 27.375 27.740 -0.043 0.000 2.080 112 C HN 0.797 nan 8.230 nan 0.000 0.591 113 E N 0.390 120.564 120.200 -0.043 0.000 3.996 113 E HA -0.346 4.004 4.350 0.000 0.000 0.219 113 E C 0.336 176.927 176.600 -0.015 0.000 1.257 113 E CA 1.874 58.257 56.400 -0.028 0.000 2.137 113 E CB -1.160 28.534 29.700 -0.010 0.000 1.853 113 E HN 0.586 nan 8.360 nan 0.000 0.288 114 N N 1.487 120.186 118.700 -0.001 0.000 2.707 114 N HA 0.388 5.129 4.740 0.000 0.000 0.235 114 N C -1.113 174.408 175.510 0.019 0.000 1.028 114 N CA 0.006 53.064 53.050 0.015 0.000 0.906 114 N CB 0.199 38.694 38.487 0.015 0.000 1.131 114 N HN 0.363 nan 8.380 nan 0.000 0.509 115 I N -0.500 120.089 120.570 0.031 0.000 2.827 115 I HA 0.622 4.793 4.170 0.000 0.000 0.298 115 I C -2.880 173.289 176.117 0.087 0.000 1.235 115 I CA -2.428 58.897 61.300 0.040 0.000 1.021 115 I CB 2.336 40.350 38.000 0.024 0.000 1.259 115 I HN 0.058 nan 8.210 nan 0.000 0.427 116 P HA 0.359 nan 4.420 nan 0.000 0.265 116 P C -1.056 176.380 177.300 0.227 0.000 1.193 116 P CA 0.400 63.647 63.100 0.246 0.000 0.765 116 P CB 0.359 32.178 31.700 0.199 0.000 0.823 117 I N 2.327 123.042 120.570 0.241 0.000 2.571 117 I HA 0.294 4.464 4.170 0.000 0.000 0.289 117 I C -0.394 175.711 176.117 -0.020 0.000 1.115 117 I CA -1.235 60.136 61.300 0.117 0.000 1.045 117 I CB 2.321 40.413 38.000 0.153 0.000 1.238 117 I HN 0.071 nan 8.210 nan 0.000 0.424 118 V N 5.641 125.501 119.914 -0.090 0.000 2.417 118 V HA 0.614 4.734 4.120 0.000 0.000 0.291 118 V C -1.021 174.982 176.094 -0.151 0.000 1.024 118 V CA -0.648 61.503 62.300 -0.249 0.000 0.861 118 V CB 1.736 33.397 31.823 -0.270 0.000 0.985 118 V HN 0.603 nan 8.190 nan 0.000 0.436 119 L N 7.309 128.461 121.223 -0.118 0.000 2.265 119 L HA 0.684 5.024 4.340 0.000 0.000 0.288 119 L C -0.220 176.548 176.870 -0.171 0.000 1.058 119 L CA 0.257 55.121 54.840 0.040 0.000 0.809 119 L CB 0.406 42.642 42.059 0.296 0.000 1.179 119 L HN 0.949 nan 8.230 nan 0.000 0.429 120 C N 3.986 123.181 119.300 -0.174 0.000 2.319 120 C HA 0.718 5.178 4.460 0.000 0.000 0.323 120 C C 0.772 175.420 174.990 -0.570 0.000 1.277 120 C CA -0.966 57.801 59.018 -0.419 0.000 1.517 120 C CB 0.580 28.056 27.740 -0.440 0.000 2.206 120 C HN 0.989 nan 8.230 nan 0.000 0.486 121 G N 2.900 111.260 108.800 -0.732 0.000 2.571 121 G HA2 0.362 4.322 3.960 0.000 0.000 0.327 121 G HA3 0.362 4.322 3.960 0.000 0.000 0.327 121 G C -0.349 174.159 174.900 -0.652 0.000 1.008 121 G CA -0.031 44.364 45.100 -1.175 0.000 1.136 121 G HN 0.775 nan 8.290 nan 0.000 0.444 122 N N 1.361 119.721 118.700 -0.566 0.000 2.379 122 N HA 0.233 4.973 4.740 0.000 0.000 0.260 122 N C 0.705 176.081 175.510 -0.224 0.000 1.254 122 N CA -0.397 52.466 53.050 -0.312 0.000 0.958 122 N CB 0.359 38.717 38.487 -0.216 0.000 1.208 122 N HN 0.464 nan 8.380 nan 0.000 0.532 123 K N -0.909 119.414 120.400 -0.129 0.000 3.125 123 K HA -0.138 4.182 4.320 0.000 0.000 0.268 123 K C 0.669 177.199 176.600 -0.116 0.000 1.078 123 K CA 0.652 56.886 56.287 -0.088 0.000 0.775 123 K CB -2.354 30.111 32.500 -0.057 0.000 1.253 123 K HN 0.421 nan 8.250 nan 0.000 0.486 124 V N -1.855 117.961 119.914 -0.162 0.000 3.305 124 V HA -0.176 3.944 4.120 0.000 0.000 0.269 124 V C 2.066 178.079 176.094 -0.135 0.000 1.157 124 V CA 1.709 63.901 62.300 -0.179 0.000 1.157 124 V CB -0.309 31.338 31.823 -0.294 0.000 0.772 124 V HN 0.457 nan 8.190 nan 0.000 0.498 125 D N 0.777 121.113 120.400 -0.106 0.000 2.224 125 D HA -0.076 4.564 4.640 0.000 0.000 0.205 125 D C 0.800 177.067 176.300 -0.054 0.000 0.965 125 D CA 0.155 54.111 54.000 -0.074 0.000 0.852 125 D CB -0.117 40.633 40.800 -0.083 0.000 0.947 125 D HN 0.480 nan 8.370 nan 0.000 0.494 126 I N 1.880 122.420 120.570 -0.050 0.000 2.710 126 I HA -0.070 4.100 4.170 0.000 0.000 0.286 126 I C 1.855 177.957 176.117 -0.026 0.000 1.181 126 I CA 0.101 61.383 61.300 -0.030 0.000 1.430 126 I CB 0.653 38.640 38.000 -0.021 0.000 1.367 126 I HN -0.116 nan 8.210 nan 0.000 0.577 127 K N 3.903 124.294 120.400 -0.015 0.000 1.965 127 K HA -0.166 4.154 4.320 0.000 0.000 0.220 127 K C -0.050 176.545 176.600 -0.009 0.000 1.046 127 K CA 1.693 57.974 56.287 -0.011 0.000 0.974 127 K CB -0.162 32.335 32.500 -0.005 0.000 0.738 127 K HN 0.676 nan 8.250 nan 0.000 0.444 128 D N 1.543 121.941 120.400 -0.004 0.000 2.482 128 D HA -0.007 4.633 4.640 0.000 0.000 0.244 128 D C -0.271 176.028 176.300 -0.002 0.000 1.242 128 D CA 0.369 54.369 54.000 -0.000 0.000 1.097 128 D CB 0.144 40.947 40.800 0.005 0.000 1.109 128 D HN 0.152 nan 8.370 nan 0.000 0.510 129 R N 1.862 122.358 120.500 -0.007 0.000 2.490 129 R HA 0.192 4.532 4.340 0.000 0.000 0.278 129 R C 0.505 176.805 176.300 0.001 0.000 1.069 129 R CA -0.210 55.885 56.100 -0.009 0.000 1.080 129 R CB 0.758 31.045 30.300 -0.023 0.000 1.030 129 R HN 0.200 nan 8.270 nan 0.000 0.491 130 K N 1.819 122.226 120.400 0.012 0.000 2.273 130 K HA 0.156 4.476 4.320 0.000 0.000 0.206 130 K C -0.169 176.439 176.600 0.014 0.000 1.072 130 K CA 0.186 56.486 56.287 0.022 0.000 0.953 130 K CB 0.684 33.210 32.500 0.044 0.000 1.043 130 K HN 0.266 nan 8.250 nan 0.000 0.477 131 V N 4.431 124.354 119.914 0.014 0.000 2.322 131 V HA 0.103 4.223 4.120 0.000 0.000 0.258 131 V C -0.276 175.779 176.094 -0.065 0.000 1.074 131 V CA -0.282 61.986 62.300 -0.053 0.000 0.909 131 V CB 0.257 32.029 31.823 -0.085 0.000 1.090 131 V HN 0.187 nan 8.190 nan 0.000 0.486 132 K N 2.935 123.295 120.400 -0.066 0.000 2.168 132 K HA 0.462 4.782 4.320 0.000 0.000 0.258 132 K C 1.533 178.082 176.600 -0.085 0.000 1.010 132 K CA 0.149 56.401 56.287 -0.057 0.000 0.929 132 K CB 0.845 33.323 32.500 -0.037 0.000 0.998 132 K HN 0.544 nan 8.250 nan 0.000 0.479 133 A N 2.602 125.387 122.820 -0.059 0.000 1.884 133 A HA -0.253 4.067 4.320 0.000 0.000 0.219 133 A C 1.756 179.280 177.584 -0.100 0.000 1.197 133 A CA 1.631 53.629 52.037 -0.065 0.000 0.637 133 A CB -0.376 18.617 19.000 -0.011 0.000 0.827 133 A HN 0.684 nan 8.150 nan 0.000 0.450 134 K N -0.123 120.242 120.400 -0.059 0.000 1.972 134 K HA -0.151 4.170 4.320 0.000 0.000 0.227 134 K C 2.104 178.665 176.600 -0.065 0.000 1.046 134 K CA 1.527 57.787 56.287 -0.046 0.000 1.013 134 K CB -1.383 31.101 32.500 -0.025 0.000 0.741 134 K HN 0.430 nan 8.250 nan 0.000 0.446 135 S N 0.955 116.621 115.700 -0.058 0.000 2.448 135 S HA -0.185 4.285 4.470 0.000 0.000 0.250 135 S C 1.017 175.584 174.600 -0.055 0.000 1.088 135 S CA 0.833 59.007 58.200 -0.044 0.000 1.058 135 S CB -0.426 62.751 63.200 -0.038 0.000 0.873 135 S HN 0.215 nan 8.310 nan 0.000 0.473 136 I N 1.992 122.457 120.570 -0.175 0.000 2.671 136 I HA -0.003 4.167 4.170 0.000 0.000 0.285 136 I C 1.062 177.183 176.117 0.007 0.000 1.148 136 I CA 0.607 61.771 61.300 -0.227 0.000 1.386 136 I CB 0.153 37.744 38.000 -0.682 0.000 1.406 136 I HN 0.042 nan 8.210 nan 0.000 0.540 137 V N 6.687 126.696 119.914 0.157 0.000 3.251 137 V HA -0.065 4.055 4.120 0.000 0.000 0.239 137 V C 1.644 177.859 176.094 0.202 0.000 1.332 137 V CA 0.077 62.470 62.300 0.154 0.000 1.224 137 V CB -0.336 31.519 31.823 0.054 0.000 1.004 137 V HN 0.599 nan 8.190 nan 0.000 0.464 138 F N 2.719 122.719 119.950 0.084 0.000 2.127 138 F HA -0.369 4.158 4.527 0.000 0.000 0.299 138 F C 2.668 178.479 175.800 0.018 0.000 1.068 138 F CA 2.710 60.714 58.000 0.005 0.000 1.263 138 F CB -0.235 38.748 39.000 -0.029 0.000 1.016 138 F HN 0.567 nan 8.300 nan 0.000 0.491 139 H N -1.150 117.921 119.070 0.001 0.000 2.423 139 H HA -0.053 4.503 4.556 0.000 0.000 0.297 139 H C 2.279 177.514 175.328 -0.155 0.000 1.075 139 H CA 1.497 57.501 56.048 -0.074 0.000 1.342 139 H CB -0.955 28.797 29.762 -0.017 0.000 1.395 139 H HN 0.142 nan 8.280 nan 0.000 0.530 140 R N 0.735 120.888 120.500 -0.577 0.000 2.081 140 R HA -0.007 4.333 4.340 0.000 0.000 0.235 140 R C 2.237 178.351 176.300 -0.309 0.000 1.131 140 R CA 1.041 56.858 56.100 -0.471 0.000 0.960 140 R CB -0.052 30.002 30.300 -0.411 0.000 0.856 140 R HN 0.105 nan 8.270 nan 0.000 0.436 141 K N -0.163 120.033 120.400 -0.340 0.000 2.432 141 K HA 0.029 4.349 4.320 0.000 0.000 0.196 141 K C 0.534 176.887 176.600 -0.412 0.000 1.038 141 K CA 0.703 56.780 56.287 -0.351 0.000 0.986 141 K CB 0.454 32.727 32.500 -0.378 0.000 0.782 141 K HN -0.102 nan 8.250 nan 0.000 0.485 142 K N -0.066 120.054 120.400 -0.468 0.000 2.501 142 K HA 0.122 4.442 4.320 0.000 0.000 0.204 142 K C -0.735 175.755 176.600 -0.183 0.000 1.067 142 K CA -0.157 55.876 56.287 -0.424 0.000 1.060 142 K CB 0.172 32.152 32.500 -0.867 0.000 0.873 142 K HN -0.003 nan 8.250 nan 0.000 0.540 143 N N 0.929 119.550 118.700 -0.132 0.000 2.681 143 N HA -0.185 4.556 4.740 0.000 0.000 0.259 143 N C -1.422 174.109 175.510 0.035 0.000 1.066 143 N CA 0.604 53.638 53.050 -0.027 0.000 0.717 143 N CB -0.884 37.612 38.487 0.015 0.000 0.885 143 N HN 0.193 nan 8.380 nan 0.000 0.547 144 L N -0.476 120.751 121.223 0.008 0.000 2.301 144 L HA 0.606 4.946 4.340 0.000 0.000 0.264 144 L C 0.374 177.163 176.870 -0.136 0.000 1.016 144 L CA -1.129 53.709 54.840 -0.004 0.000 0.821 144 L CB 1.644 43.750 42.059 0.077 0.000 1.346 144 L HN 0.145 nan 8.230 nan 0.000 0.429 145 Q N 0.835 120.336 119.800 -0.498 0.000 2.222 145 Q HA 0.390 4.730 4.340 0.000 0.000 0.252 145 Q C -1.763 173.881 176.000 -0.594 0.000 0.926 145 Q CA -0.216 55.076 55.803 -0.853 0.000 0.899 145 Q CB 1.534 28.988 28.738 -2.140 0.000 1.250 145 Q HN 0.394 nan 8.270 nan 0.000 0.441 146 Y N 2.750 122.600 120.300 -0.750 0.000 2.462 146 Y HA 0.629 5.179 4.550 0.000 0.000 0.346 146 Y C -1.952 173.531 175.900 -0.696 0.000 0.976 146 Y CA -0.798 56.925 58.100 -0.629 0.000 1.044 146 Y CB 1.418 39.461 38.460 -0.696 0.000 1.230 146 Y HN 0.665 nan 8.280 nan 0.000 0.455 147 Y N 2.962 122.426 120.300 -1.393 0.000 2.441 147 Y HA 0.269 4.819 4.550 0.000 0.000 0.334 147 Y C -0.893 174.408 175.900 -0.998 0.000 1.061 147 Y CA -1.579 55.988 58.100 -0.888 0.000 1.032 147 Y CB 1.587 39.774 38.460 -0.454 0.000 1.266 147 Y HN 0.599 nan 8.280 nan 0.000 0.441 148 D N 3.969 124.161 120.400 -0.346 0.000 2.350 148 D HA 0.578 5.218 4.640 0.000 0.000 0.249 148 D C -0.216 175.909 176.300 -0.292 0.000 1.119 148 D CA 0.331 54.149 54.000 -0.303 0.000 0.886 148 D CB 0.701 41.349 40.800 -0.254 0.000 1.195 148 D HN 0.549 nan 8.370 nan 0.000 0.437 149 I N -2.007 118.387 120.570 -0.293 0.000 3.195 149 I HA 0.652 4.822 4.170 0.000 0.000 0.313 149 I C -1.240 174.808 176.117 -0.115 0.000 1.237 149 I CA -0.861 60.358 61.300 -0.135 0.000 0.963 149 I CB 2.408 40.356 38.000 -0.087 0.000 1.278 149 I HN 0.219 nan 8.210 nan 0.000 0.460 150 S N 1.988 117.708 115.700 0.032 0.000 2.673 150 S HA 0.636 5.106 4.470 0.000 0.000 0.256 150 S C 0.499 175.152 174.600 0.089 0.000 1.141 150 S CA 0.075 58.284 58.200 0.015 0.000 1.109 150 S CB 1.330 64.511 63.200 -0.031 0.000 1.101 150 S HN 1.117 nan 8.310 nan 0.000 0.471 151 A N 4.650 127.572 122.820 0.170 0.000 2.032 151 A HA -0.111 4.209 4.320 0.000 0.000 0.221 151 A C 2.005 179.602 177.584 0.021 0.000 1.165 151 A CA 1.922 54.119 52.037 0.267 0.000 0.645 151 A CB -0.421 18.827 19.000 0.415 0.000 0.807 151 A HN 0.799 nan 8.150 nan 0.000 0.453 152 K N -0.044 120.210 120.400 -0.243 0.000 2.007 152 K HA -0.093 4.227 4.320 0.000 0.000 0.206 152 K C 2.025 178.330 176.600 -0.491 0.000 1.047 152 K CA 1.602 57.379 56.287 -0.851 0.000 0.937 152 K CB -0.144 31.825 32.500 -0.885 0.000 0.718 152 K HN 0.575 nan 8.250 nan 0.000 0.438 153 S N -0.131 115.419 115.700 -0.250 0.000 2.575 153 S HA 0.096 4.566 4.470 0.000 0.000 0.215 153 S C 0.474 175.010 174.600 -0.106 0.000 0.966 153 S CA 0.035 58.143 58.200 -0.153 0.000 0.911 153 S CB 0.013 63.181 63.200 -0.054 0.000 0.780 153 S HN 0.383 nan 8.310 nan 0.000 0.514 154 N N -0.167 118.468 118.700 -0.109 0.000 2.900 154 N HA -0.236 4.504 4.740 0.000 0.000 0.240 154 N C -0.273 175.376 175.510 0.231 0.000 0.953 154 N CA 0.907 53.887 53.050 -0.117 0.000 0.950 154 N CB -1.820 36.365 38.487 -0.502 0.000 1.102 154 N HN 0.789 nan 8.380 nan 0.000 0.593 155 Y N 2.301 122.632 120.300 0.051 0.000 2.804 155 Y HA -0.125 4.425 4.550 0.000 0.000 0.338 155 Y C 1.243 177.207 175.900 0.107 0.000 1.252 155 Y CA 1.457 59.596 58.100 0.066 0.000 1.576 155 Y CB -0.484 37.983 38.460 0.011 0.000 1.223 155 Y HN 0.200 nan 8.280 nan 0.000 0.536 156 N N 3.271 122.172 118.700 0.334 0.000 2.815 156 N HA -0.364 4.376 4.740 0.000 0.000 0.247 156 N C 0.718 176.333 175.510 0.174 0.000 1.030 156 N CA 0.674 53.828 53.050 0.174 0.000 0.881 156 N CB -1.227 37.372 38.487 0.186 0.000 1.134 156 N HN 0.777 nan 8.380 nan 0.000 0.582 157 F N 1.730 121.789 119.950 0.182 0.000 2.411 157 F HA -0.124 4.403 4.527 0.000 0.000 0.299 157 F C 1.616 177.733 175.800 0.528 0.000 1.077 157 F CA 1.619 59.839 58.000 0.367 0.000 1.439 157 F CB -0.108 39.041 39.000 0.249 0.000 1.085 157 F HN 0.119 nan 8.300 nan 0.000 0.564 158 E N -1.003 118.912 120.200 -0.475 0.000 2.562 158 E HA 0.100 4.450 4.350 0.000 0.000 0.214 158 E C 1.487 178.071 176.600 -0.027 0.000 0.979 158 E CA -0.103 56.096 56.400 -0.336 0.000 1.002 158 E CB -0.386 28.920 29.700 -0.656 0.000 1.048 158 E HN 0.114 nan 8.360 nan 0.000 0.488 159 K N 1.152 121.455 120.400 -0.162 0.000 2.002 159 K HA 0.016 4.336 4.320 0.000 0.000 0.209 159 K C -0.785 175.750 176.600 -0.109 0.000 1.048 159 K CA 1.277 57.380 56.287 -0.307 0.000 0.930 159 K CB -1.578 30.278 32.500 -1.074 0.000 0.714 159 K HN 0.183 nan 8.250 nan 0.000 0.438 160 P HA -0.175 nan 4.420 nan 0.000 0.216 160 P C 1.432 178.675 177.300 -0.095 0.000 1.167 160 P CA 1.495 64.552 63.100 -0.071 0.000 0.914 160 P CB -0.154 31.360 31.700 -0.311 0.000 0.793 161 F N -1.540 118.423 119.950 0.021 0.000 2.134 161 F HA -0.126 4.401 4.527 0.000 0.000 0.299 161 F C 2.273 178.185 175.800 0.187 0.000 1.097 161 F CA 0.947 58.919 58.000 -0.047 0.000 1.264 161 F CB -1.548 37.366 39.000 -0.144 0.000 1.001 161 F HN -0.149 nan 8.300 nan 0.000 0.479 162 L N -0.826 120.620 121.223 0.372 0.000 2.042 162 L HA -0.219 4.121 4.340 0.000 0.000 0.210 162 L C 2.035 178.975 176.870 0.116 0.000 1.076 162 L CA 1.692 56.590 54.840 0.096 0.000 0.749 162 L CB -1.094 40.993 42.059 0.046 0.000 0.893 162 L HN 0.298 nan 8.230 nan 0.000 0.432 163 W N 0.194 121.531 121.300 0.061 0.000 2.233 163 W HA -0.222 4.438 4.660 0.000 0.000 0.321 163 W C 2.482 179.031 176.519 0.050 0.000 1.187 163 W CA 2.493 59.884 57.345 0.077 0.000 1.172 163 W CB -0.833 28.724 29.460 0.161 0.000 1.186 163 W HN 0.114 nan 8.180 nan 0.000 0.456 164 L N 0.903 122.321 121.223 0.324 0.000 2.149 164 L HA -0.393 3.947 4.340 0.000 0.000 0.223 164 L C 2.528 179.413 176.870 0.024 0.000 1.089 164 L CA 2.219 57.128 54.840 0.114 0.000 0.800 164 L CB -1.705 40.440 42.059 0.142 0.000 0.897 164 L HN 0.264 nan 8.230 nan 0.000 0.443 165 A N -0.255 122.692 122.820 0.212 0.000 1.858 165 A HA -0.217 4.103 4.320 0.000 0.000 0.216 165 A C 2.404 179.948 177.584 -0.067 0.000 1.190 165 A CA 1.894 54.034 52.037 0.172 0.000 0.617 165 A CB -0.507 18.634 19.000 0.235 0.000 0.827 165 A HN 0.377 nan 8.150 nan 0.000 0.443 166 R N -0.507 119.899 120.500 -0.158 0.000 2.083 166 R HA -0.116 4.224 4.340 0.000 0.000 0.237 166 R C 2.173 178.294 176.300 -0.299 0.000 1.137 166 R CA 1.491 57.453 56.100 -0.229 0.000 0.951 166 R CB -0.239 29.895 30.300 -0.276 0.000 0.851 166 R HN 0.313 nan 8.270 nan 0.000 0.434 167 K N 0.824 120.944 120.400 -0.467 0.000 2.026 167 K HA -0.097 4.223 4.320 0.000 0.000 0.208 167 K C 2.182 178.610 176.600 -0.287 0.000 1.048 167 K CA 1.235 57.236 56.287 -0.476 0.000 0.929 167 K CB -0.394 31.658 32.500 -0.746 0.000 0.713 167 K HN 0.223 nan 8.250 nan 0.000 0.439 168 L N 0.679 121.737 121.223 -0.276 0.000 2.027 168 L HA -0.117 4.223 4.340 0.000 0.000 0.206 168 L C 2.286 179.061 176.870 -0.159 0.000 1.074 168 L CA 0.742 55.410 54.840 -0.285 0.000 0.745 168 L CB -0.396 41.288 42.059 -0.626 0.000 0.898 168 L HN 0.054 nan 8.230 nan 0.000 0.433 169 I N 0.186 120.694 120.570 -0.104 0.000 2.614 169 I HA -0.069 4.101 4.170 0.000 0.000 0.258 169 I C 1.464 177.556 176.117 -0.042 0.000 1.189 169 I CA 1.163 62.458 61.300 -0.009 0.000 1.462 169 I CB -1.625 36.384 38.000 0.014 0.000 1.092 169 I HN 0.494 nan 8.210 nan 0.000 0.442 170 G N 2.562 111.307 108.800 -0.092 0.000 2.289 170 G HA2 -0.254 3.706 3.960 0.000 0.000 0.280 170 G HA3 -0.254 3.706 3.960 0.000 0.000 0.280 170 G C -0.139 174.716 174.900 -0.074 0.000 1.089 170 G CA 0.564 45.611 45.100 -0.088 0.000 0.939 170 G HN 0.491 nan 8.290 nan 0.000 0.499 171 D N -0.603 119.743 120.400 -0.090 0.000 2.429 171 D HA 0.502 5.142 4.640 0.000 0.000 0.255 171 D C -0.606 175.640 176.300 -0.090 0.000 1.257 171 D CA -1.781 52.175 54.000 -0.073 0.000 0.890 171 D CB 0.982 41.749 40.800 -0.055 0.000 1.267 171 D HN 0.031 nan 8.370 nan 0.000 0.521 172 P HA -0.196 nan 4.420 nan 0.000 0.225 172 P C 0.031 177.291 177.300 -0.068 0.000 1.154 172 P CA 1.268 64.318 63.100 -0.084 0.000 0.885 172 P CB 0.137 31.805 31.700 -0.053 0.000 0.785 173 N N -1.579 117.087 118.700 -0.057 0.000 2.376 173 N HA 0.148 4.888 4.740 0.000 0.000 0.249 173 N C -0.237 175.233 175.510 -0.068 0.000 1.140 173 N CA -0.292 52.728 53.050 -0.050 0.000 0.870 173 N CB -0.381 38.088 38.487 -0.030 0.000 1.124 173 N HN 0.059 nan 8.380 nan 0.000 0.505 174 L N 1.740 122.904 121.223 -0.099 0.000 2.397 174 L HA 0.269 4.609 4.340 0.000 0.000 0.271 174 L C 0.114 176.869 176.870 -0.191 0.000 1.148 174 L CA 0.090 54.855 54.840 -0.125 0.000 0.825 174 L CB 0.361 42.337 42.059 -0.139 0.000 1.117 174 L HN 0.300 nan 8.230 nan 0.000 0.456 175 E N 3.063 123.151 120.200 -0.187 0.000 2.390 175 E HA 0.331 4.682 4.350 0.000 0.000 0.277 175 E C -1.291 175.208 176.600 -0.168 0.000 0.939 175 E CA -0.845 55.407 56.400 -0.247 0.000 0.769 175 E CB 0.787 30.428 29.700 -0.098 0.000 1.251 175 E HN 0.249 nan 8.360 nan 0.000 0.450 176 F N 0.961 120.936 119.950 0.042 0.000 2.506 176 F HA 0.299 4.826 4.527 0.000 0.000 0.351 176 F C 0.657 176.511 175.800 0.091 0.000 1.136 176 F CA -0.323 57.727 58.000 0.083 0.000 1.298 176 F CB 1.008 40.055 39.000 0.077 0.000 1.145 176 F HN 0.342 nan 8.300 nan 0.000 0.593 177 V N -0.259 119.849 119.914 0.323 0.000 2.777 177 V HA 0.835 4.955 4.120 0.000 0.000 0.306 177 V C 0.087 176.276 176.094 0.158 0.000 1.112 177 V CA -1.048 61.369 62.300 0.196 0.000 0.917 177 V CB 0.586 32.495 31.823 0.143 0.000 1.018 177 V HN 1.414 nan 8.190 nan 0.000 0.426 178 A N 4.329 127.207 122.820 0.095 0.000 5.446 178 A HA -0.140 4.180 4.320 0.000 0.000 0.400 178 A C 0.579 178.156 177.584 -0.012 0.000 1.618 178 A CA 2.799 54.856 52.037 0.034 0.000 0.995 178 A CB -1.015 17.988 19.000 0.005 0.000 1.496 178 A HN 2.732 nan 8.150 nan 0.000 0.479 179 M N -2.473 117.048 119.600 -0.132 0.000 2.478 179 M HA 0.241 4.721 4.480 0.000 0.000 0.165 179 M C -3.053 173.085 176.300 -0.269 0.000 0.849 179 M CA -0.650 54.433 55.300 -0.362 0.000 0.723 179 M CB 0.309 32.781 32.600 -0.214 0.000 2.439 179 M HN 0.500 nan 8.290 nan 0.000 0.443 180 P HA 0.149 nan 4.420 nan 0.000 0.256 180 P C -0.820 176.413 177.300 -0.112 0.000 1.173 180 P CA 0.391 63.400 63.100 -0.151 0.000 0.768 180 P CB 0.483 32.111 31.700 -0.120 0.000 0.758 181 A N 4.711 127.487 122.820 -0.073 0.000 2.621 181 A HA 0.346 4.666 4.320 0.000 0.000 0.329 181 A C 0.081 177.641 177.584 -0.039 0.000 1.458 181 A CA -0.494 51.511 52.037 -0.053 0.000 1.052 181 A CB -0.618 18.356 19.000 -0.043 0.000 1.142 181 A HN 0.394 nan 8.150 nan 0.000 0.523 182 L N 1.300 122.501 121.223 -0.036 0.000 2.461 182 L HA 0.333 4.673 4.340 0.000 0.000 0.259 182 L C 1.212 178.068 176.870 -0.022 0.000 1.248 182 L CA 0.624 55.449 54.840 -0.026 0.000 0.823 182 L CB 0.130 42.176 42.059 -0.021 0.000 1.111 182 L HN 0.664 nan 8.230 nan 0.000 0.516 183 A N 1.083 123.892 122.820 -0.018 0.000 2.404 183 A HA 0.513 4.833 4.320 0.000 0.000 0.273 183 A C -2.080 175.494 177.584 -0.017 0.000 1.144 183 A CA -1.091 50.936 52.037 -0.017 0.000 0.806 183 A CB -0.990 18.002 19.000 -0.014 0.000 1.080 183 A HN 0.561 nan 8.150 nan 0.000 0.509 184 P HA 0.261 nan 4.420 nan 0.000 0.264 184 P C -2.144 175.146 177.300 -0.016 0.000 1.193 184 P CA -0.404 62.684 63.100 -0.019 0.000 0.763 184 P CB -0.142 31.545 31.700 -0.022 0.000 0.810 185 P HA -0.095 nan 4.420 nan 0.000 0.271 185 P C 0.894 178.187 177.300 -0.012 0.000 1.228 185 P CA -0.020 63.073 63.100 -0.011 0.000 0.797 185 P CB 0.394 32.089 31.700 -0.009 0.000 0.914 186 E N 0.617 120.812 120.200 -0.009 0.000 2.358 186 E HA -0.304 4.046 4.350 0.000 0.000 0.250 186 E C -0.103 176.490 176.600 -0.011 0.000 0.987 186 E CA 1.915 58.310 56.400 -0.009 0.000 1.029 186 E CB -1.348 28.349 29.700 -0.005 0.000 0.979 186 E HN 0.111 nan 8.360 nan 0.000 0.533 187 V N -0.962 118.945 119.914 -0.011 0.000 4.432 187 V HA -0.112 4.008 4.120 0.000 0.000 0.396 187 V C -0.054 176.033 176.094 -0.012 0.000 0.608 187 V CA 0.396 62.687 62.300 -0.015 0.000 1.685 187 V CB -1.823 29.985 31.823 -0.024 0.000 2.074 187 V HN 0.466 nan 8.190 nan 0.000 0.495 188 V N 3.217 123.128 119.914 -0.005 0.000 7.034 188 V HA 0.648 4.768 4.120 0.000 0.000 0.237 188 V C 1.029 177.127 176.094 0.006 0.000 1.632 188 V CA 0.032 62.331 62.300 -0.001 0.000 0.733 188 V CB 0.708 32.532 31.823 0.001 0.000 1.824 188 V HN 1.422 nan 8.190 nan 0.000 0.333 189 M N 0.697 120.304 119.600 0.012 0.000 7.319 189 M HA -0.279 4.201 4.480 0.000 0.000 0.296 189 M C 0.172 176.487 176.300 0.025 0.000 0.480 189 M CA 1.945 57.257 55.300 0.021 0.000 1.311 189 M CB -1.192 31.427 32.600 0.032 0.000 0.421 189 M HN 0.787 nan 8.290 nan 0.000 0.259 190 D N -1.600 118.822 120.400 0.037 0.000 1.104 190 D HA 0.204 4.844 4.640 0.000 0.000 0.867 190 D C -2.006 174.322 176.300 0.046 0.000 0.379 190 D CA 0.916 54.941 54.000 0.042 0.000 1.365 190 D CB -1.164 39.651 40.800 0.026 0.000 1.172 190 D HN 0.524 nan 8.370 nan 0.000 0.391 191 P HA -0.020 nan 4.420 nan 0.000 0.215 191 P C 0.984 178.299 177.300 0.025 0.000 1.113 191 P CA 2.332 65.446 63.100 0.023 0.000 0.888 191 P CB -0.165 31.544 31.700 0.015 0.000 0.553 192 A N -1.263 121.565 122.820 0.013 0.000 2.070 192 A HA -0.106 4.214 4.320 0.000 0.000 0.220 192 A C 1.649 179.235 177.584 0.004 0.000 1.159 192 A CA 1.302 53.339 52.037 -0.000 0.000 0.656 192 A CB -1.543 17.451 19.000 -0.010 0.000 0.800 192 A HN 0.216 nan 8.150 nan 0.000 0.453 193 L N -0.657 120.586 121.223 0.034 0.000 2.762 193 L HA 0.383 4.723 4.340 0.000 0.000 0.250 193 L C 0.821 177.795 176.870 0.172 0.000 1.160 193 L CA 1.028 55.913 54.840 0.075 0.000 0.951 193 L CB -1.412 40.696 42.059 0.081 0.000 1.148 193 L HN 0.481 nan 8.230 nan 0.000 0.424 194 A N -2.503 120.393 122.820 0.126 0.000 2.552 194 A HA 0.813 5.133 4.320 0.000 0.000 0.308 194 A C 0.621 178.271 177.584 0.109 0.000 1.114 194 A CA 0.092 52.276 52.037 0.245 0.000 0.610 194 A CB -0.125 19.002 19.000 0.211 0.000 1.402 194 A HN 0.385 nan 8.150 nan 0.000 0.563 195 A N -1.868 121.035 122.820 0.139 0.000 1.352 195 A HA -0.299 4.021 4.320 0.000 0.000 0.218 195 A C 1.215 178.842 177.584 0.073 0.000 0.487 195 A CA 2.355 54.439 52.037 0.078 0.000 1.103 195 A CB -2.341 16.677 19.000 0.030 0.000 1.465 195 A HN 2.105 nan 8.150 nan 0.000 0.721 196 Q N -0.150 119.653 119.800 0.005 0.000 2.515 196 Q HA 0.278 4.618 4.340 0.000 0.000 0.214 196 Q C 1.118 177.136 176.000 0.029 0.000 0.971 196 Q CA 1.563 57.360 55.803 -0.010 0.000 0.952 196 Q CB -0.563 28.118 28.738 -0.096 0.000 0.999 196 Q HN 0.822 nan 8.270 nan 0.000 0.524 197 Y N 1.297 121.631 120.300 0.058 0.000 2.269 197 Y HA 0.020 4.570 4.550 0.000 0.000 0.294 197 Y C 1.739 177.666 175.900 0.046 0.000 1.120 197 Y CA 0.876 59.002 58.100 0.044 0.000 1.159 197 Y CB 0.170 38.643 38.460 0.022 0.000 1.024 197 Y HN 0.217 nan 8.280 nan 0.000 0.532 198 E N -1.137 119.195 120.200 0.221 0.000 2.209 198 E HA -0.299 4.051 4.350 0.000 0.000 0.196 198 E C 1.741 178.417 176.600 0.128 0.000 0.993 198 E CA 1.407 57.888 56.400 0.135 0.000 0.819 198 E CB -0.283 29.480 29.700 0.104 0.000 0.745 198 E HN 0.519 nan 8.360 nan 0.000 0.477 199 H N 1.313 120.413 119.070 0.049 0.000 2.353 199 H HA -0.115 4.441 4.556 0.000 0.000 0.300 199 H C 1.153 176.498 175.328 0.027 0.000 1.090 199 H CA 2.122 58.184 56.048 0.024 0.000 1.327 199 H CB 0.026 29.790 29.762 0.003 0.000 1.383 199 H HN 0.080 nan 8.280 nan 0.000 0.508 200 D N -0.510 119.862 120.400 -0.047 0.000 2.213 200 D HA -0.051 4.589 4.640 0.000 0.000 0.205 200 D C 2.079 178.357 176.300 -0.037 0.000 0.961 200 D CA 0.694 54.638 54.000 -0.093 0.000 0.853 200 D CB -0.181 40.630 40.800 0.018 0.000 0.967 200 D HN 0.296 nan 8.370 nan 0.000 0.496 201 L N 1.117 122.355 121.223 0.025 0.000 2.187 201 L HA -0.161 4.179 4.340 0.000 0.000 0.213 201 L C 1.475 178.337 176.870 -0.013 0.000 1.100 201 L CA 1.796 56.646 54.840 0.017 0.000 0.765 201 L CB -0.248 41.832 42.059 0.034 0.000 0.904 201 L HN 0.020 nan 8.230 nan 0.000 0.437 202 E N -1.374 118.806 120.200 -0.032 0.000 2.140 202 E HA -0.061 4.289 4.350 0.000 0.000 0.191 202 E C 2.046 178.605 176.600 -0.068 0.000 0.973 202 E CA 0.935 57.310 56.400 -0.041 0.000 0.829 202 E CB -0.041 29.640 29.700 -0.031 0.000 0.781 202 E HN 0.363 nan 8.360 nan 0.000 0.466 203 V N 1.308 121.151 119.914 -0.119 0.000 3.026 203 V HA -0.211 3.909 4.120 0.000 0.000 0.265 203 V C 1.849 177.903 176.094 -0.066 0.000 1.121 203 V CA 1.631 63.860 62.300 -0.118 0.000 1.142 203 V CB -0.550 31.169 31.823 -0.173 0.000 0.730 203 V HN 0.290 nan 8.190 nan 0.000 0.503 204 A N 0.768 123.558 122.820 -0.049 0.000 1.884 204 A HA -0.095 4.226 4.320 0.000 0.000 0.212 204 A C 2.173 179.742 177.584 -0.024 0.000 1.265 204 A CA 0.795 52.814 52.037 -0.030 0.000 0.626 204 A CB -0.466 18.522 19.000 -0.021 0.000 0.943 204 A HN 0.572 nan 8.150 nan 0.000 0.466 205 Q N 0.724 120.512 119.800 -0.021 0.000 2.449 205 Q HA -0.180 4.160 4.340 0.000 0.000 0.214 205 Q C 1.452 177.442 176.000 -0.016 0.000 0.986 205 Q CA 2.055 57.849 55.803 -0.017 0.000 0.893 205 Q CB -0.849 27.881 28.738 -0.013 0.000 0.940 205 Q HN 0.671 nan 8.270 nan 0.000 0.477 206 T N -2.154 112.387 114.554 -0.021 0.000 2.904 206 T HA 0.013 4.363 4.350 0.000 0.000 0.243 206 T C 0.956 175.646 174.700 -0.016 0.000 1.024 206 T CA 0.608 62.697 62.100 -0.019 0.000 1.158 206 T CB -0.740 68.113 68.868 -0.024 0.000 0.867 206 T HN 0.202 nan 8.240 nan 0.000 0.429 207 T N 3.690 118.233 114.554 -0.019 0.000 2.758 207 T HA 0.519 4.869 4.350 0.000 0.000 0.281 207 T C 0.503 175.196 174.700 -0.012 0.000 0.963 207 T CA -0.140 61.950 62.100 -0.016 0.000 1.201 207 T CB -0.035 68.822 68.868 -0.018 0.000 0.906 207 T HN 0.673 nan 8.240 nan 0.000 0.528 208 A N 4.972 127.786 122.820 -0.009 0.000 2.520 208 A HA 0.328 4.648 4.320 0.000 0.000 0.235 208 A C 0.591 178.171 177.584 -0.006 0.000 1.065 208 A CA -0.476 51.556 52.037 -0.007 0.000 0.764 208 A CB 0.090 19.087 19.000 -0.005 0.000 1.002 208 A HN 0.764 nan 8.150 nan 0.000 0.502 209 L N 2.628 123.847 121.223 -0.007 0.000 2.349 209 L HA 0.243 4.583 4.340 0.000 0.000 0.275 209 L C -1.819 175.050 176.870 -0.003 0.000 1.115 209 L CA -1.122 53.714 54.840 -0.006 0.000 0.820 209 L CB 0.618 42.671 42.059 -0.009 0.000 1.135 209 L HN 0.496 nan 8.230 nan 0.000 0.445 210 P HA 0.018 nan 4.420 nan 0.000 0.258 210 P C -0.623 176.677 177.300 0.001 0.000 1.563 210 P CA -0.267 62.837 63.100 0.006 0.000 1.241 210 P CB -0.248 31.462 31.700 0.017 0.000 1.811 211 D N 1.884 122.283 120.400 -0.003 0.000 2.363 211 D HA -0.042 4.599 4.640 0.000 0.000 0.263 211 D C 0.192 176.487 176.300 -0.009 0.000 1.258 211 D CA 0.068 54.063 54.000 -0.008 0.000 0.907 211 D CB 1.326 42.121 40.800 -0.008 0.000 1.107 211 D HN 0.355 nan 8.370 nan 0.000 0.495 212 E N 1.446 121.636 120.200 -0.016 0.000 2.514 212 E HA 0.021 4.371 4.350 0.000 0.000 0.215 212 E C 0.065 176.647 176.600 -0.029 0.000 0.946 212 E CA -0.510 55.876 56.400 -0.023 0.000 1.038 212 E CB 0.621 30.302 29.700 -0.032 0.000 1.069 212 E HN 0.503 nan 8.360 nan 0.000 0.503 213 D N 0.000 120.383 120.400 -0.028 0.000 6.856 213 D HA 0.000 4.640 4.640 0.000 0.000 0.175 213 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 213 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683