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 3i9e_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.094 176.300 -0.344 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 K N 1.402 121.519 120.400 -0.471 0.000 2.438 2 K HA 0.282 4.602 4.320 -0.000 0.000 0.270 2 K C 1.171 177.314 176.600 -0.761 0.000 1.095 2 K CA 0.905 56.633 56.287 -0.931 0.000 1.174 2 K CB 0.014 32.192 32.500 -0.535 0.000 0.830 2 K HN 0.738 nan 8.250 nan 0.000 0.487 3 G N 2.093 110.192 108.800 -1.167 0.000 2.606 3 G HA2 0.785 4.745 3.960 -0.000 0.000 0.262 3 G HA3 0.785 4.745 3.960 -0.000 0.000 0.262 3 G C -0.703 174.143 174.900 -0.091 0.000 1.394 3 G CA -0.343 44.526 45.100 -0.384 0.000 1.044 3 G HN 0.495 nan 8.290 nan 0.000 0.553 4 I N -1.392 119.208 120.570 0.050 0.000 1.743 4 I HA 0.048 4.218 4.170 -0.000 0.000 0.317 4 I C -1.424 174.742 176.117 0.082 0.000 2.975 4 I CA -0.506 60.879 61.300 0.142 0.000 1.008 4 I CB 0.318 38.473 38.000 0.258 0.000 2.343 4 I HN 0.520 nan 8.210 nan 0.000 0.679 5 L N 4.229 125.512 121.223 0.099 0.000 2.323 5 L HA 1.037 5.377 4.340 -0.000 0.000 0.265 5 L C 0.287 177.000 176.870 -0.262 0.000 1.012 5 L CA -0.609 54.170 54.840 -0.101 0.000 0.820 5 L CB 2.083 44.063 42.059 -0.130 0.000 1.334 5 L HN 0.796 nan 8.230 nan 0.000 0.427 6 G N -0.294 108.147 108.800 -0.599 0.000 2.616 6 G HA2 0.469 4.429 3.960 -0.000 0.000 0.294 6 G HA3 0.469 4.429 3.960 -0.000 0.000 0.294 6 G C -0.261 174.344 174.900 -0.493 0.000 1.489 6 G CA -0.096 44.658 45.100 -0.576 0.000 0.836 6 G HN 0.561 nan 8.290 nan 0.000 0.527 7 V N -0.705 119.018 119.914 -0.318 0.000 2.231 7 V HA 0.646 4.766 4.120 -0.000 0.000 0.170 7 V C 0.722 176.749 176.094 -0.111 0.000 0.905 7 V CA 1.457 63.656 62.300 -0.168 0.000 1.206 7 V CB -0.381 31.430 31.823 -0.021 0.000 0.736 7 V HN 1.088 nan 8.190 nan 0.000 0.453 8 K N -1.530 118.838 120.400 -0.053 0.000 2.301 8 K HA 0.256 4.576 4.320 -0.000 0.000 0.365 8 K C -0.392 176.194 176.600 -0.023 0.000 1.459 8 K CA 0.082 56.340 56.287 -0.047 0.000 1.166 8 K CB 1.169 33.634 32.500 -0.060 0.000 1.406 8 K HN 0.294 nan 8.250 nan 0.000 0.475 9 V N 1.868 121.775 119.914 -0.011 0.000 2.259 9 V HA 0.096 4.216 4.120 -0.000 0.000 0.229 9 V C 1.306 177.394 176.094 -0.011 0.000 1.012 9 V CA 1.668 63.967 62.300 -0.002 0.000 0.995 9 V CB -0.617 31.209 31.823 0.004 0.000 0.645 9 V HN 0.839 nan 8.190 nan 0.000 0.468 10 G N -1.852 106.939 108.800 -0.014 0.000 2.815 10 G HA2 0.654 4.614 3.960 -0.000 0.000 0.305 10 G HA3 0.654 4.614 3.960 -0.000 0.000 0.305 10 G C -1.319 173.566 174.900 -0.024 0.000 1.277 10 G CA -0.837 44.253 45.100 -0.018 0.000 0.795 10 G HN 0.189 nan 8.290 nan 0.000 0.528 11 M N 0.054 119.639 119.600 -0.025 0.000 2.724 11 M HA 0.734 5.214 4.480 -0.000 0.000 0.310 11 M C -0.605 175.677 176.300 -0.029 0.000 1.217 11 M CA -0.696 54.586 55.300 -0.031 0.000 0.894 11 M CB 2.568 35.147 32.600 -0.035 0.000 1.719 11 M HN 0.705 nan 8.290 nan 0.000 0.479 12 T N 0.863 115.394 114.554 -0.038 0.000 3.230 12 T HA 0.295 4.645 4.350 -0.000 0.000 0.390 12 T C -1.770 172.891 174.700 -0.066 0.000 1.761 12 T CA -0.973 61.102 62.100 -0.041 0.000 1.129 12 T CB 0.915 69.769 68.868 -0.023 0.000 1.583 12 T HN 0.831 nan 8.240 nan 0.000 0.480 13 R N 4.259 124.703 120.500 -0.094 0.000 2.539 13 R HA 0.815 5.155 4.340 -0.000 0.000 0.275 13 R C 0.494 176.680 176.300 -0.190 0.000 1.077 13 R CA -0.731 55.269 56.100 -0.167 0.000 1.097 13 R CB 0.827 30.992 30.300 -0.224 0.000 1.018 13 R HN 0.651 nan 8.270 nan 0.000 0.483 14 I N 0.213 120.641 120.570 -0.237 0.000 3.941 14 I HA 0.591 4.761 4.170 -0.000 0.000 0.253 14 I C -1.133 174.767 176.117 -0.361 0.000 1.212 14 I CA -1.583 59.623 61.300 -0.156 0.000 1.245 14 I CB 1.662 39.634 38.000 -0.048 0.000 1.413 14 I HN 0.508 nan 8.210 nan 0.000 0.491 15 F N 1.192 121.141 119.950 -0.003 0.000 2.588 15 F HA 0.449 4.976 4.527 -0.000 0.000 0.318 15 F C -0.909 174.891 175.800 -0.001 0.000 1.155 15 F CA -0.544 57.455 58.000 -0.002 0.000 0.967 15 F CB 1.420 40.419 39.000 -0.001 0.000 1.236 15 F HN 0.251 nan 8.300 nan 0.000 0.455 16 R N 1.649 122.255 120.500 0.176 0.000 2.531 16 R HA 0.511 4.851 4.340 -0.000 0.000 0.293 16 R C -1.727 174.626 176.300 0.088 0.000 1.124 16 R CA -0.892 55.270 56.100 0.104 0.000 0.945 16 R CB 1.252 31.584 30.300 0.054 0.000 1.195 16 R HN 0.492 nan 8.270 nan 0.000 0.433 17 D N 2.682 123.129 120.400 0.077 0.000 2.705 17 D HA -0.213 4.427 4.640 -0.000 0.000 0.240 17 D C -0.399 175.945 176.300 0.073 0.000 1.137 17 D CA 1.927 55.961 54.000 0.057 0.000 0.677 17 D CB -1.153 39.671 40.800 0.040 0.000 1.049 17 D HN 0.917 nan 8.370 nan 0.000 0.427 18 D N 0.003 120.469 120.400 0.109 0.000 3.369 18 D HA -0.290 4.350 4.640 -0.000 0.000 0.217 18 D C 0.398 176.792 176.300 0.156 0.000 1.532 18 D CA 1.241 55.328 54.000 0.144 0.000 1.126 18 D CB -0.634 40.215 40.800 0.082 0.000 0.683 18 D HN 0.508 nan 8.370 nan 0.000 0.827 19 R N -0.454 120.114 120.500 0.112 0.000 3.022 19 R HA -0.041 4.299 4.340 -0.000 0.000 0.248 19 R C 0.415 176.725 176.300 0.017 0.000 0.874 19 R CA 0.700 56.832 56.100 0.054 0.000 0.626 19 R CB -2.053 28.265 30.300 0.030 0.000 1.255 19 R HN 0.528 nan 8.270 nan 0.000 0.496 20 A N 1.258 124.058 122.820 -0.034 0.000 2.339 20 A HA 0.469 4.789 4.320 -0.000 0.000 0.272 20 A C 1.124 178.517 177.584 -0.320 0.000 1.182 20 A CA 0.366 52.143 52.037 -0.433 0.000 0.819 20 A CB 0.259 18.678 19.000 -0.969 0.000 1.115 20 A HN 1.767 nan 8.150 nan 0.000 0.512 21 V N -6.148 113.514 119.914 -0.420 0.000 3.465 21 V HA 0.213 4.333 4.120 -0.000 0.000 0.497 21 V C -3.266 172.738 176.094 -0.151 0.000 0.682 21 V CA -0.352 61.803 62.300 -0.241 0.000 2.045 21 V CB -1.230 30.496 31.823 -0.162 0.000 2.481 21 V HN 1.867 nan 8.190 nan 0.000 0.506 22 P HA 0.590 nan 4.420 nan 0.000 0.268 22 P C -0.892 176.362 177.300 -0.076 0.000 1.856 22 P CA 0.290 63.327 63.100 -0.104 0.000 1.555 22 P CB 1.469 33.113 31.700 -0.093 0.000 1.353 23 V N 0.319 120.191 119.914 -0.070 0.000 3.166 23 V HA 0.918 5.038 4.120 -0.000 0.000 0.317 23 V C -0.433 175.630 176.094 -0.051 0.000 1.136 23 V CA -0.875 61.391 62.300 -0.057 0.000 1.035 23 V CB 1.911 33.705 31.823 -0.049 0.000 1.110 23 V HN 0.303 nan 8.190 nan 0.000 0.450 24 T N 2.069 116.592 114.554 -0.052 0.000 2.912 24 T HA 0.495 4.845 4.350 -0.000 0.000 0.326 24 T C -0.344 174.328 174.700 -0.046 0.000 1.080 24 T CA -0.299 61.771 62.100 -0.049 0.000 1.000 24 T CB 0.603 69.436 68.868 -0.057 0.000 1.008 24 T HN 1.115 nan 8.240 nan 0.000 0.473 25 V N 2.779 122.673 119.914 -0.034 0.000 2.585 25 V HA 0.513 4.633 4.120 -0.000 0.000 0.296 25 V C 0.222 176.301 176.094 -0.025 0.000 1.035 25 V CA -0.489 61.796 62.300 -0.024 0.000 1.084 25 V CB 0.286 32.102 31.823 -0.011 0.000 0.953 25 V HN 0.738 nan 8.190 nan 0.000 0.483 26 I N 6.489 127.044 120.570 -0.026 0.000 2.607 26 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 26 I C -0.771 175.350 176.117 0.008 0.000 1.129 26 I CA -1.075 60.210 61.300 -0.025 0.000 1.042 26 I CB 2.157 40.120 38.000 -0.062 0.000 1.242 26 I HN 0.927 nan 8.210 nan 0.000 0.421 27 L N 5.945 127.199 121.223 0.051 0.000 2.264 27 L HA 0.852 5.192 4.340 -0.000 0.000 0.289 27 L C 0.142 177.133 176.870 0.203 0.000 1.044 27 L CA -0.293 54.616 54.840 0.115 0.000 0.807 27 L CB 1.481 43.621 42.059 0.135 0.000 1.192 27 L HN 0.648 nan 8.230 nan 0.000 0.425 28 A N 3.648 126.582 122.820 0.189 0.000 3.126 28 A HA 0.593 4.913 4.320 -0.000 0.000 0.268 28 A C 0.980 178.744 177.584 0.300 0.000 1.605 28 A CA -0.025 52.173 52.037 0.269 0.000 1.305 28 A CB -1.046 18.082 19.000 0.213 0.000 1.160 28 A HN 0.999 nan 8.150 nan 0.000 0.609 29 G N 1.623 110.649 108.800 0.377 0.000 2.760 29 G HA2 0.307 4.267 3.960 -0.000 0.000 0.236 29 G HA3 0.307 4.267 3.960 -0.000 0.000 0.236 29 G C -2.535 172.350 174.900 -0.026 0.000 1.243 29 G CA -0.671 44.427 45.100 -0.004 0.000 0.850 29 G HN 0.421 nan 8.290 nan 0.000 0.595 30 P HA 0.129 nan 4.420 nan 0.000 0.262 30 P C -0.384 176.885 177.300 -0.052 0.000 1.182 30 P CA 0.082 63.154 63.100 -0.047 0.000 0.761 30 P CB 0.471 32.129 31.700 -0.069 0.000 0.795 31 C N 6.885 126.205 119.300 0.034 0.000 2.492 31 C HA 0.272 4.732 4.460 -0.000 0.000 0.284 31 C C -2.230 172.784 174.990 0.039 0.000 1.082 31 C CA -1.751 57.308 59.018 0.069 0.000 1.555 31 C CB 0.251 28.094 27.740 0.171 0.000 1.798 31 C HN 0.488 nan 8.230 nan 0.000 0.413 32 P HA -0.024 nan 4.420 nan 0.000 0.258 32 P C 0.342 177.627 177.300 -0.025 0.000 1.214 32 P CA 0.545 63.639 63.100 -0.010 0.000 0.872 32 P CB 0.280 31.972 31.700 -0.013 0.000 0.890 33 V N 6.001 125.886 119.914 -0.048 0.000 2.486 33 V HA -0.056 4.064 4.120 -0.000 0.000 0.290 33 V C 1.166 177.150 176.094 -0.184 0.000 0.991 33 V CA 0.721 62.955 62.300 -0.109 0.000 1.142 33 V CB -0.166 31.572 31.823 -0.141 0.000 0.926 33 V HN 0.430 nan 8.190 nan 0.000 0.472 34 V N 3.202 122.993 119.914 -0.205 0.000 3.542 34 V HA 0.498 4.618 4.120 -0.000 0.000 0.296 34 V C 0.194 175.958 176.094 -0.550 0.000 1.364 34 V CA 0.864 63.011 62.300 -0.254 0.000 1.118 34 V CB -0.863 30.907 31.823 -0.089 0.000 0.972 34 V HN 1.071 nan 8.190 nan 0.000 0.430 35 Q N 0.431 119.811 119.800 -0.701 0.000 2.903 35 Q HA 0.437 4.777 4.340 -0.000 0.000 0.277 35 Q C -1.217 174.479 176.000 -0.507 0.000 0.933 35 Q CA -0.590 54.721 55.803 -0.820 0.000 0.822 35 Q CB 1.186 29.710 28.738 -0.356 0.000 1.693 35 Q HN 0.377 nan 8.270 nan 0.000 0.447 36 R N 1.713 121.976 120.500 -0.395 0.000 2.698 36 R HA 0.314 4.654 4.340 -0.000 0.000 0.422 36 R C -0.750 175.456 176.300 -0.156 0.000 1.073 36 R CA -0.898 55.066 56.100 -0.227 0.000 1.054 36 R CB 0.708 30.890 30.300 -0.197 0.000 1.373 36 R HN 0.361 nan 8.270 nan 0.000 0.593 37 R N 1.950 122.354 120.500 -0.160 0.000 4.326 37 R HA -0.133 4.207 4.340 -0.000 0.000 0.141 37 R C 0.416 176.550 176.300 -0.277 0.000 0.356 37 R CA 0.828 56.795 56.100 -0.222 0.000 0.851 37 R CB -1.098 29.023 30.300 -0.299 0.000 1.039 37 R HN 0.282 nan 8.270 nan 0.000 0.246 38 T N 3.320 117.759 114.554 -0.192 0.000 2.913 38 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 38 T C -1.400 173.193 174.700 -0.179 0.000 1.029 38 T CA -1.713 60.299 62.100 -0.147 0.000 1.104 38 T CB 1.134 69.960 68.868 -0.070 0.000 0.964 38 T HN 0.356 nan 8.240 nan 0.000 0.532 39 P HA 0.189 nan 4.420 nan 0.000 0.253 39 P C 0.131 177.409 177.300 -0.037 0.000 1.281 39 P CA 0.320 63.376 63.100 -0.072 0.000 0.792 39 P CB 0.348 32.033 31.700 -0.025 0.000 1.193 40 E N -0.504 119.669 120.200 -0.044 0.000 2.357 40 E HA 0.079 4.429 4.350 -0.000 0.000 0.202 40 E C 1.782 178.371 176.600 -0.018 0.000 0.855 40 E CA 0.524 56.911 56.400 -0.020 0.000 1.048 40 E CB -0.268 29.424 29.700 -0.014 0.000 1.037 40 E HN -0.137 nan 8.360 nan 0.000 0.499 41 K N 0.661 121.043 120.400 -0.030 0.000 2.400 41 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 41 K C -0.014 176.567 176.600 -0.032 0.000 1.033 41 K CA 0.730 57.006 56.287 -0.019 0.000 1.021 41 K CB 0.499 32.994 32.500 -0.010 0.000 0.808 41 K HN 0.156 nan 8.250 nan 0.000 0.505 42 D N -2.299 118.055 120.400 -0.077 0.000 2.318 42 D HA 0.100 4.740 4.640 -0.000 0.000 0.294 42 D C 0.958 177.246 176.300 -0.020 0.000 1.091 42 D CA 0.866 54.805 54.000 -0.102 0.000 0.883 42 D CB 1.310 41.905 40.800 -0.342 0.000 1.545 42 D HN 0.213 nan 8.370 nan 0.000 0.513 43 G N 1.081 109.862 108.800 -0.033 0.000 2.232 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.226 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.226 43 G C 0.124 175.109 174.900 0.141 0.000 0.996 43 G CA 0.532 45.677 45.100 0.075 0.000 0.626 43 G HN 0.439 nan 8.290 nan 0.000 0.509 44 Y N -0.675 119.634 120.300 0.014 0.000 2.677 44 Y HA 0.799 5.349 4.550 -0.000 0.000 0.334 44 Y C -0.271 175.638 175.900 0.016 0.000 1.154 44 Y CA -0.773 57.336 58.100 0.015 0.000 1.070 44 Y CB 0.720 39.189 38.460 0.015 0.000 1.294 44 Y HN 0.180 nan 8.280 nan 0.000 0.475 45 T N 1.387 116.001 114.554 0.101 0.000 2.797 45 T HA 0.894 5.244 4.350 -0.000 0.000 0.279 45 T C -0.458 174.312 174.700 0.116 0.000 0.991 45 T CA -0.023 62.078 62.100 0.002 0.000 0.979 45 T CB 1.139 70.026 68.868 0.032 0.000 0.943 45 T HN 1.151 nan 8.240 nan 0.000 0.444 46 A N 1.889 124.724 122.820 0.025 0.000 2.483 46 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 46 A C -1.498 176.101 177.584 0.025 0.000 1.137 46 A CA -0.744 51.360 52.037 0.113 0.000 0.626 46 A CB 0.885 20.039 19.000 0.257 0.000 1.352 46 A HN 1.496 nan 8.150 nan 0.000 0.508 47 V N -1.806 118.146 119.914 0.064 0.000 2.568 47 V HA 0.477 4.597 4.120 -0.000 0.000 0.276 47 V C -0.456 175.643 176.094 0.009 0.000 1.002 47 V CA -0.601 61.693 62.300 -0.010 0.000 0.879 47 V CB 0.546 32.350 31.823 -0.032 0.000 1.040 47 V HN 0.862 nan 8.190 nan 0.000 0.457 48 Q N 1.658 121.437 119.800 -0.036 0.000 2.354 48 Q HA 0.124 4.464 4.340 -0.000 0.000 0.310 48 Q C 0.014 176.007 176.000 -0.012 0.000 1.104 48 Q CA 0.545 56.338 55.803 -0.016 0.000 0.968 48 Q CB 1.356 30.062 28.738 -0.053 0.000 1.251 48 Q HN 0.780 nan 8.270 nan 0.000 0.411 49 L N 0.831 122.073 121.223 0.032 0.000 2.666 49 L HA 0.310 4.650 4.340 -0.000 0.000 0.184 49 L C 0.343 177.252 176.870 0.064 0.000 1.092 49 L CA 1.634 56.507 54.840 0.055 0.000 0.857 49 L CB -0.015 42.110 42.059 0.109 0.000 1.281 49 L HN 0.939 nan 8.230 nan 0.000 0.489 50 G N -0.914 107.942 108.800 0.093 0.000 2.862 50 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 50 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 50 G C -0.683 174.330 174.900 0.188 0.000 1.134 50 G CA 0.053 45.218 45.100 0.108 0.000 0.791 50 G HN 0.208 nan 8.290 nan 0.000 0.592 51 F N 1.691 121.649 119.950 0.014 0.000 3.255 51 F HA 0.735 5.262 4.527 -0.000 0.000 0.204 51 F C 0.928 176.736 175.800 0.013 0.000 1.613 51 F CA -0.800 57.210 58.000 0.016 0.000 0.925 51 F CB 0.024 39.032 39.000 0.015 0.000 1.893 51 F HN 0.584 nan 8.300 nan 0.000 0.306 52 L N 3.850 125.010 121.223 -0.105 0.000 3.184 52 L HA -0.178 4.162 4.340 -0.000 0.000 0.341 52 L C -1.711 175.114 176.870 -0.075 0.000 1.112 52 L CA -0.533 54.242 54.840 -0.109 0.000 0.842 52 L CB -0.515 41.629 42.059 0.143 0.000 1.260 52 L HN 0.345 nan 8.230 nan 0.000 0.573 53 P HA -0.217 nan 4.420 nan 0.000 0.199 53 P C 0.009 177.296 177.300 -0.022 0.000 1.085 53 P CA 0.841 63.902 63.100 -0.065 0.000 0.924 53 P CB -0.069 31.587 31.700 -0.074 0.000 0.736 54 Q N -1.070 118.719 119.800 -0.018 0.000 0.706 54 Q HA -0.275 4.065 4.340 -0.000 0.000 0.418 54 Q C -0.242 175.761 176.000 0.005 0.000 1.066 54 Q CA 1.343 57.145 55.803 -0.002 0.000 0.327 54 Q CB -2.522 26.222 28.738 0.009 0.000 5.491 54 Q HN 0.496 nan 8.270 nan 0.000 0.392 55 N N -0.846 117.859 118.700 0.010 0.000 2.890 55 N HA -0.079 4.661 4.740 -0.000 0.000 0.257 55 N C -2.436 173.079 175.510 0.010 0.000 1.111 55 N CA 0.747 53.804 53.050 0.012 0.000 0.669 55 N CB -0.717 37.780 38.487 0.016 0.000 0.950 55 N HN 0.526 nan 8.380 nan 0.000 0.568 56 P HA -0.026 nan 4.420 nan 0.000 0.269 56 P C -0.754 176.551 177.300 0.008 0.000 1.376 56 P CA 0.884 63.988 63.100 0.007 0.000 0.775 56 P CB 0.237 31.940 31.700 0.006 0.000 1.345 57 K N 0.027 120.433 120.400 0.010 0.000 2.758 57 K HA -0.024 4.296 4.320 -0.000 0.000 0.937 57 K C 0.245 176.852 176.600 0.012 0.000 0.937 57 K CA 0.151 56.445 56.287 0.011 0.000 1.116 57 K CB -1.848 30.658 32.500 0.010 0.000 3.012 57 K HN 0.321 nan 8.250 nan 0.000 0.226 58 R N -0.279 120.229 120.500 0.013 0.000 2.541 58 R HA 0.119 4.459 4.340 -0.000 0.000 0.332 58 R C 0.390 176.699 176.300 0.015 0.000 0.951 58 R CA -0.089 56.019 56.100 0.013 0.000 1.136 58 R CB 0.974 31.283 30.300 0.014 0.000 1.449 58 R HN 0.056 nan 8.270 nan 0.000 0.531 59 V N 4.711 124.635 119.914 0.017 0.000 2.180 59 V HA -0.098 4.022 4.120 -0.000 0.000 0.238 59 V C 0.658 176.763 176.094 0.019 0.000 1.337 59 V CA -0.355 61.958 62.300 0.020 0.000 1.338 59 V CB -1.681 30.155 31.823 0.022 0.000 1.431 59 V HN 0.390 nan 8.190 nan 0.000 0.498 60 N N 4.217 122.928 118.700 0.018 0.000 1.552 60 N HA -0.282 4.458 4.740 -0.000 0.000 0.140 60 N C 1.287 176.808 175.510 0.017 0.000 0.666 60 N CA 1.955 55.014 53.050 0.016 0.000 0.847 60 N CB -0.095 38.402 38.487 0.016 0.000 0.979 60 N HN 0.478 nan 8.380 nan 0.000 1.196 61 R N -0.837 119.674 120.500 0.019 0.000 2.171 61 R HA 0.205 4.545 4.340 -0.000 0.000 0.171 61 R C -0.782 175.534 176.300 0.025 0.000 1.662 61 R CA 0.250 56.361 56.100 0.019 0.000 1.323 61 R CB -1.217 29.092 30.300 0.015 0.000 1.180 61 R HN 0.261 nan 8.270 nan 0.000 0.474 62 P HA -0.279 nan 4.420 nan 0.000 0.233 62 P C 1.073 178.400 177.300 0.044 0.000 1.141 62 P CA 2.824 65.944 63.100 0.034 0.000 0.951 62 P CB -0.359 31.360 31.700 0.032 0.000 0.778 63 L N -4.092 117.156 121.223 0.042 0.000 3.404 63 L HA -0.409 3.931 4.340 -0.000 0.000 0.153 63 L C 1.077 177.987 176.870 0.066 0.000 4.345 63 L CA 2.830 57.699 54.840 0.048 0.000 0.631 63 L CB -2.437 39.648 42.059 0.044 0.000 3.469 63 L HN 0.211 nan 8.230 nan 0.000 0.549 64 K N -0.207 120.243 120.400 0.084 0.000 3.252 64 K HA -0.092 4.228 4.320 -0.000 0.000 0.263 64 K C 0.919 177.610 176.600 0.151 0.000 1.250 64 K CA 0.383 56.749 56.287 0.132 0.000 0.787 64 K CB -1.898 30.683 32.500 0.135 0.000 1.518 64 K HN 0.966 nan 8.250 nan 0.000 0.534 65 G N 0.254 109.124 108.800 0.117 0.000 2.653 65 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.212 65 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.212 65 G C 0.919 175.906 174.900 0.144 0.000 1.138 65 G CA 1.109 46.272 45.100 0.104 0.000 0.782 65 G HN 0.707 nan 8.290 nan 0.000 0.535 66 H N 1.178 120.288 119.070 0.067 0.000 2.314 66 H HA -0.197 4.359 4.556 -0.000 0.000 0.288 66 H C 0.272 175.608 175.328 0.014 0.000 1.091 66 H CA 0.659 56.725 56.048 0.030 0.000 1.155 66 H CB -1.029 28.767 29.762 0.056 0.000 1.362 66 H HN 0.194 nan 8.280 nan 0.000 0.530 67 F N 0.874 120.564 119.950 -0.434 0.000 2.546 67 F HA 0.192 4.719 4.527 -0.000 0.000 0.388 67 F C 1.162 176.873 175.800 -0.148 0.000 1.051 67 F CA 0.423 58.176 58.000 -0.411 0.000 1.130 67 F CB -0.053 38.745 39.000 -0.338 0.000 1.044 67 F HN 0.457 nan 8.300 nan 0.000 0.553 68 A N 5.432 128.241 122.820 -0.019 0.000 3.196 68 A HA 0.081 4.401 4.320 -0.000 0.000 0.275 68 A C 1.090 178.698 177.584 0.040 0.000 2.036 68 A CA 0.652 52.697 52.037 0.013 0.000 1.503 68 A CB -0.678 18.315 19.000 -0.013 0.000 0.918 68 A HN 0.989 nan 8.150 nan 0.000 0.599 69 K N -0.302 120.130 120.400 0.054 0.000 2.398 69 K HA 0.122 4.442 4.320 -0.000 0.000 0.176 69 K C 0.901 177.520 176.600 0.031 0.000 1.870 69 K CA 0.468 56.778 56.287 0.039 0.000 1.038 69 K CB 0.171 32.697 32.500 0.044 0.000 1.717 69 K HN 0.469 nan 8.250 nan 0.000 0.546 70 A N 1.999 124.847 122.820 0.047 0.000 2.004 70 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 70 A C 0.890 178.490 177.584 0.026 0.000 1.442 70 A CA 0.734 52.796 52.037 0.042 0.000 1.450 70 A CB -1.423 17.615 19.000 0.063 0.000 0.749 70 A HN 0.289 nan 8.150 nan 0.000 0.591 71 G N -0.273 108.535 108.800 0.015 0.000 2.148 71 G HA2 0.279 4.239 3.960 -0.000 0.000 0.275 71 G HA3 0.279 4.239 3.960 -0.000 0.000 0.275 71 G C 0.565 175.467 174.900 0.004 0.000 0.979 71 G CA 0.405 45.508 45.100 0.006 0.000 1.154 71 G HN 1.197 nan 8.290 nan 0.000 0.377 72 V N 1.083 121.003 119.914 0.010 0.000 5.637 72 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 72 V C 1.036 177.137 176.094 0.012 0.000 0.678 72 V CA 1.215 63.520 62.300 0.010 0.000 0.578 72 V CB -2.159 29.666 31.823 0.004 0.000 0.235 72 V HN 1.109 nan 8.190 nan 0.000 0.609 73 E N 0.990 121.202 120.200 0.019 0.000 2.608 73 E HA -0.178 4.172 4.350 -0.000 0.000 0.357 73 E C -1.230 175.382 176.600 0.021 0.000 0.695 73 E CA 0.861 57.276 56.400 0.024 0.000 1.277 73 E CB 0.288 30.008 29.700 0.033 0.000 0.662 73 E HN 0.621 nan 8.360 nan 0.000 0.433 74 P HA -0.036 nan 4.420 nan 0.000 0.274 74 P C 0.592 177.921 177.300 0.049 0.000 1.246 74 P CA -0.169 62.949 63.100 0.030 0.000 0.795 74 P CB 0.732 32.456 31.700 0.041 0.000 1.006 75 V N 1.244 121.196 119.914 0.064 0.000 2.307 75 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 75 V C 1.287 177.424 176.094 0.071 0.000 1.045 75 V CA 1.689 64.027 62.300 0.064 0.000 1.024 75 V CB -1.278 30.588 31.823 0.072 0.000 0.651 75 V HN 0.503 nan 8.190 nan 0.000 0.449 76 R N 0.447 121.008 120.500 0.102 0.000 2.477 76 R HA 0.393 4.733 4.340 -0.000 0.000 0.285 76 R C 0.634 176.992 176.300 0.096 0.000 1.415 76 R CA -0.305 55.846 56.100 0.084 0.000 1.446 76 R CB 0.831 31.171 30.300 0.066 0.000 1.110 76 R HN 0.428 nan 8.270 nan 0.000 0.590 77 I N 0.034 120.648 120.570 0.073 0.000 2.756 77 I HA -0.074 4.096 4.170 -0.000 0.000 0.262 77 I C 0.816 176.967 176.117 0.056 0.000 1.225 77 I CA 0.165 61.505 61.300 0.066 0.000 1.472 77 I CB -0.710 37.317 38.000 0.045 0.000 1.094 77 I HN 0.363 nan 8.210 nan 0.000 0.454 78 L N 2.477 123.727 121.223 0.045 0.000 3.174 78 L HA -0.201 4.139 4.340 -0.000 0.000 0.362 78 L C 0.469 177.357 176.870 0.029 0.000 1.188 78 L CA 0.994 55.851 54.840 0.029 0.000 0.810 78 L CB -0.248 41.821 42.059 0.016 0.000 1.129 78 L HN 0.501 nan 8.230 nan 0.000 0.615 79 R N 1.966 122.483 120.500 0.028 0.000 1.041 79 R HA -0.151 4.189 4.340 -0.000 0.000 0.426 79 R C -0.476 175.855 176.300 0.050 0.000 1.363 79 R CA 1.264 57.383 56.100 0.032 0.000 1.277 79 R CB -0.455 29.853 30.300 0.014 0.000 3.597 79 R HN 0.816 nan 8.270 nan 0.000 0.505 80 E N 2.225 122.464 120.200 0.065 0.000 2.819 80 E HA 0.494 4.844 4.350 -0.000 0.000 0.241 80 E C 0.333 176.993 176.600 0.100 0.000 0.987 80 E CA -0.940 55.516 56.400 0.093 0.000 1.024 80 E CB 0.884 30.660 29.700 0.126 0.000 1.448 80 E HN 0.328 nan 8.360 nan 0.000 0.484 81 I N -1.304 119.351 120.570 0.143 0.000 3.873 81 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 81 I C 0.259 176.443 176.117 0.111 0.000 1.186 81 I CA 0.055 61.424 61.300 0.114 0.000 1.362 81 I CB -0.189 37.898 38.000 0.146 0.000 1.432 81 I HN 0.515 nan 8.210 nan 0.000 0.454 82 R N 2.497 123.103 120.500 0.177 0.000 1.003 82 R HA -0.129 4.211 4.340 -0.000 0.000 0.430 82 R C -0.850 175.550 176.300 0.167 0.000 1.337 82 R CA 0.337 56.540 56.100 0.172 0.000 0.854 82 R CB -1.110 29.250 30.300 0.100 0.000 2.862 82 R HN 0.491 nan 8.270 nan 0.000 0.516 83 D N 0.559 121.064 120.400 0.174 0.000 2.772 83 D HA -0.265 4.375 4.640 -0.000 0.000 0.233 83 D C -0.298 176.133 176.300 0.218 0.000 1.143 83 D CA 1.799 55.888 54.000 0.148 0.000 0.700 83 D CB -0.851 40.013 40.800 0.106 0.000 1.076 83 D HN 0.334 nan 8.370 nan 0.000 0.430 84 F N 0.710 120.673 119.950 0.020 0.000 2.520 84 F HA 0.436 4.963 4.527 -0.000 0.000 0.322 84 F C -0.350 175.444 175.800 -0.010 0.000 1.103 84 F CA -0.922 57.080 58.000 0.003 0.000 0.926 84 F CB 1.486 40.489 39.000 0.005 0.000 1.154 84 F HN -0.309 nan 8.300 nan 0.000 0.453 85 N N 7.193 125.646 118.700 -0.412 0.000 2.653 85 N HA 0.255 4.995 4.740 -0.000 0.000 0.261 85 N C -2.559 172.604 175.510 -0.578 0.000 1.216 85 N CA -1.035 51.758 53.050 -0.428 0.000 0.784 85 N CB 1.589 39.972 38.487 -0.172 0.000 1.327 85 N HN 0.427 nan 8.380 nan 0.000 0.539 86 P HA 0.108 nan 4.420 nan 0.000 0.306 86 P C -0.202 176.941 177.300 -0.261 0.000 1.301 86 P CA 0.039 62.801 63.100 -0.564 0.000 0.744 86 P CB 0.621 31.991 31.700 -0.550 0.000 1.400 87 E N -0.913 119.188 120.200 -0.165 0.000 2.452 87 E HA 0.245 4.595 4.350 -0.000 0.000 0.293 87 E C 0.870 177.416 176.600 -0.089 0.000 1.535 87 E CA -0.107 56.235 56.400 -0.098 0.000 1.816 87 E CB -1.506 28.158 29.700 -0.060 0.000 1.494 87 E HN 0.675 nan 8.360 nan 0.000 0.464 88 G N 2.150 110.880 108.800 -0.117 0.000 2.429 88 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.314 88 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.314 88 G C -0.202 174.661 174.900 -0.062 0.000 0.957 88 G CA 1.320 46.366 45.100 -0.090 0.000 0.806 88 G HN 0.652 nan 8.290 nan 0.000 0.511 89 D N -1.576 118.784 120.400 -0.066 0.000 2.400 89 D HA 0.410 5.050 4.640 -0.000 0.000 0.197 89 D C -0.017 176.265 176.300 -0.031 0.000 1.295 89 D CA 0.619 54.595 54.000 -0.039 0.000 0.878 89 D CB -0.001 40.787 40.800 -0.020 0.000 1.659 89 D HN 0.470 nan 8.370 nan 0.000 0.546 90 T N 1.124 115.663 114.554 -0.024 0.000 0.555 90 T HA -0.105 4.245 4.350 -0.000 0.000 0.772 90 T C 0.072 174.780 174.700 0.013 0.000 0.992 90 T CA 0.478 62.576 62.100 -0.004 0.000 4.068 90 T CB -0.451 68.415 68.868 -0.005 0.000 2.298 90 T HN 0.339 nan 8.240 nan 0.000 0.397 91 V N 5.914 125.858 119.914 0.051 0.000 2.455 91 V HA 0.112 4.232 4.120 -0.000 0.000 0.273 91 V C 1.922 178.063 176.094 0.078 0.000 1.045 91 V CA 0.361 62.716 62.300 0.091 0.000 0.976 91 V CB 1.090 33.021 31.823 0.180 0.000 0.993 91 V HN 1.170 nan 8.190 nan 0.000 0.475 92 T N 4.374 118.962 114.554 0.055 0.000 2.334 92 T HA -0.099 4.251 4.350 -0.000 0.000 0.224 92 T C 1.267 176.014 174.700 0.079 0.000 1.464 92 T CA 1.753 63.882 62.100 0.048 0.000 1.331 92 T CB -0.051 68.834 68.868 0.027 0.000 0.874 92 T HN 0.529 nan 8.240 nan 0.000 0.385 93 V N -0.866 119.103 119.914 0.090 0.000 3.734 93 V HA -0.035 4.085 4.120 -0.000 0.000 0.308 93 V C 1.088 177.271 176.094 0.148 0.000 1.881 93 V CA 0.322 62.720 62.300 0.163 0.000 1.238 93 V CB -0.567 31.339 31.823 0.138 0.000 0.950 93 V HN 0.500 nan 8.190 nan 0.000 0.328 94 E N 0.551 120.794 120.200 0.072 0.000 2.533 94 E HA -0.059 4.291 4.350 -0.000 0.000 0.201 94 E C 1.436 178.021 176.600 -0.025 0.000 1.097 94 E CA 0.907 57.335 56.400 0.046 0.000 0.887 94 E CB -0.014 29.703 29.700 0.029 0.000 0.855 94 E HN 0.664 nan 8.360 nan 0.000 0.540 95 I N 0.031 120.526 120.570 -0.126 0.000 2.916 95 I HA -0.162 4.008 4.170 -0.000 0.000 0.267 95 I C 0.236 176.019 176.117 -0.557 0.000 1.263 95 I CA 0.941 62.028 61.300 -0.355 0.000 1.471 95 I CB -0.104 37.556 38.000 -0.567 0.000 1.089 95 I HN -0.041 nan 8.210 nan 0.000 0.468 96 F N 1.017 120.979 119.950 0.020 0.000 2.449 96 F HA 0.477 5.004 4.527 -0.000 0.000 0.342 96 F C 0.461 176.268 175.800 0.010 0.000 1.127 96 F CA -1.062 56.943 58.000 0.008 0.000 0.975 96 F CB 0.858 39.858 39.000 0.000 0.000 1.146 96 F HN -0.261 nan 8.300 nan 0.000 0.444 97 K N 4.223 124.726 120.400 0.172 0.000 2.138 97 K HA 0.491 4.811 4.320 -0.000 0.000 0.263 97 K C -2.546 174.117 176.600 0.107 0.000 0.965 97 K CA -1.857 54.493 56.287 0.105 0.000 0.868 97 K CB 1.200 33.738 32.500 0.063 0.000 1.083 97 K HN 0.221 nan 8.250 nan 0.000 0.443 98 P HA -0.086 nan 4.420 nan 0.000 0.270 98 P C 0.669 177.996 177.300 0.044 0.000 1.221 98 P CA 0.753 63.883 63.100 0.051 0.000 0.788 98 P CB 0.427 32.149 31.700 0.037 0.000 0.904 99 G N -0.736 108.081 108.800 0.029 0.000 2.267 99 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 99 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 99 G C 0.339 175.256 174.900 0.029 0.000 0.998 99 G CA 0.067 45.181 45.100 0.023 0.000 0.620 99 G HN 0.565 nan 8.290 nan 0.000 0.529 100 E N -0.204 120.025 120.200 0.049 0.000 2.435 100 E HA 0.557 4.907 4.350 -0.000 0.000 0.254 100 E C 0.457 177.078 176.600 0.035 0.000 1.289 100 E CA -0.213 56.225 56.400 0.065 0.000 0.983 100 E CB 0.396 30.179 29.700 0.138 0.000 1.010 100 E HN 0.188 nan 8.360 nan 0.000 0.509 101 R N -0.058 120.465 120.500 0.037 0.000 2.750 101 R HA 0.403 4.743 4.340 -0.000 0.000 0.281 101 R C -0.996 175.302 176.300 -0.003 0.000 0.972 101 R CA -0.569 55.533 56.100 0.003 0.000 0.912 101 R CB 1.586 31.888 30.300 0.004 0.000 1.187 101 R HN 0.381 nan 8.270 nan 0.000 0.464 102 V N -1.743 118.138 119.914 -0.055 0.000 3.105 102 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 102 V C -1.227 174.823 176.094 -0.072 0.000 1.282 102 V CA -0.757 61.494 62.300 -0.081 0.000 1.065 102 V CB 2.553 34.244 31.823 -0.219 0.000 1.136 102 V HN 0.646 nan 8.190 nan 0.000 0.469 103 D N -0.179 120.172 120.400 -0.082 0.000 2.855 103 D HA 0.669 5.309 4.640 -0.000 0.000 0.241 103 D C -1.052 175.196 176.300 -0.086 0.000 1.277 103 D CA -0.057 53.902 54.000 -0.069 0.000 0.918 103 D CB 2.050 42.822 40.800 -0.047 0.000 1.462 103 D HN 0.638 nan 8.370 nan 0.000 0.559 104 V N 1.762 121.623 119.914 -0.088 0.000 2.483 104 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 104 V C 0.108 176.155 176.094 -0.078 0.000 1.035 104 V CA -0.405 61.838 62.300 -0.094 0.000 0.896 104 V CB 1.990 33.752 31.823 -0.101 0.000 0.986 104 V HN 0.564 nan 8.190 nan 0.000 0.447 105 T N 3.242 117.749 114.554 -0.078 0.000 2.809 105 T HA 0.751 5.101 4.350 -0.000 0.000 0.284 105 T C 0.159 174.813 174.700 -0.077 0.000 0.992 105 T CA -0.393 61.666 62.100 -0.069 0.000 0.957 105 T CB 1.529 70.361 68.868 -0.060 0.000 0.942 105 T HN 1.071 nan 8.240 nan 0.000 0.439 106 G N 1.078 109.833 108.800 -0.076 0.000 2.690 106 G HA2 0.567 4.527 3.960 -0.000 0.000 0.291 106 G HA3 0.567 4.527 3.960 -0.000 0.000 0.291 106 G C -0.851 174.003 174.900 -0.078 0.000 1.403 106 G CA -0.682 44.370 45.100 -0.080 0.000 0.864 106 G HN 0.509 nan 8.290 nan 0.000 0.480 107 T N 1.804 116.312 114.554 -0.076 0.000 2.727 107 T HA 0.431 4.781 4.350 -0.000 0.000 0.295 107 T C 1.076 175.723 174.700 -0.088 0.000 0.915 107 T CA -0.072 61.983 62.100 -0.075 0.000 1.066 107 T CB 0.336 69.167 68.868 -0.061 0.000 0.891 107 T HN 0.826 nan 8.240 nan 0.000 0.516 108 S N 3.953 119.586 115.700 -0.112 0.000 2.589 108 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 108 S C 0.185 174.700 174.600 -0.142 0.000 1.342 108 S CA -0.906 57.210 58.200 -0.140 0.000 1.005 108 S CB 0.485 63.567 63.200 -0.196 0.000 0.909 108 S HN 0.540 nan 8.310 nan 0.000 0.555 109 K N 0.779 121.094 120.400 -0.141 0.000 2.401 109 K HA 0.197 4.517 4.320 -0.000 0.000 0.278 109 K C 0.642 177.151 176.600 -0.152 0.000 1.018 109 K CA 0.292 56.508 56.287 -0.118 0.000 0.981 109 K CB 0.231 32.678 32.500 -0.088 0.000 0.933 109 K HN 0.797 nan 8.250 nan 0.000 0.477 110 G N 2.884 111.623 108.800 -0.102 0.000 2.394 110 G HA2 0.039 3.999 3.960 -0.000 0.000 0.298 110 G HA3 0.039 3.999 3.960 -0.000 0.000 0.298 110 G C 0.363 175.227 174.900 -0.061 0.000 1.087 110 G CA -0.469 44.572 45.100 -0.098 0.000 1.035 110 G HN 0.613 nan 8.290 nan 0.000 0.420 111 R N 2.714 123.166 120.500 -0.080 0.000 2.427 111 R HA 0.236 4.576 4.340 -0.000 0.000 0.262 111 R C 1.669 178.000 176.300 0.052 0.000 0.943 111 R CA 0.172 56.283 56.100 0.019 0.000 1.081 111 R CB 0.319 30.699 30.300 0.134 0.000 1.166 111 R HN 0.790 nan 8.270 nan 0.000 0.534 112 G N 2.207 111.030 108.800 0.038 0.000 2.574 112 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.295 112 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.295 112 G C -0.202 174.798 174.900 0.166 0.000 1.300 112 G CA -0.189 44.988 45.100 0.128 0.000 0.944 112 G HN 0.417 nan 8.290 nan 0.000 0.551 113 F N 2.344 122.328 119.950 0.057 0.000 2.502 113 F HA 0.441 4.968 4.527 -0.000 0.000 0.361 113 F C 1.078 176.870 175.800 -0.014 0.000 1.157 113 F CA -0.026 57.994 58.000 0.033 0.000 1.096 113 F CB -0.214 38.800 39.000 0.023 0.000 1.141 113 F HN 0.722 nan 8.300 nan 0.000 0.579 114 A N 5.230 128.261 122.820 0.352 0.000 2.292 114 A HA 0.606 4.926 4.320 -0.000 0.000 0.319 114 A C 0.307 177.926 177.584 0.058 0.000 1.206 114 A CA -0.158 51.935 52.037 0.093 0.000 0.835 114 A CB 0.633 19.558 19.000 -0.126 0.000 1.164 114 A HN 0.855 nan 8.150 nan 0.000 0.505 115 G N 0.231 109.001 108.800 -0.050 0.000 2.594 115 G HA2 0.440 4.400 3.960 -0.000 0.000 0.243 115 G HA3 0.440 4.400 3.960 -0.000 0.000 0.243 115 G C 0.295 175.107 174.900 -0.147 0.000 1.229 115 G CA 0.092 45.142 45.100 -0.084 0.000 0.843 115 G HN 1.453 nan 8.290 nan 0.000 0.578 116 V N 3.725 123.567 119.914 -0.119 0.000 2.843 116 V HA 0.362 4.482 4.120 -0.000 0.000 0.305 116 V C 1.111 177.122 176.094 -0.139 0.000 1.065 116 V CA 1.337 63.526 62.300 -0.186 0.000 1.116 116 V CB 0.626 32.320 31.823 -0.215 0.000 0.968 116 V HN 1.651 nan 8.190 nan 0.000 0.487 117 M N 2.750 122.263 119.600 -0.145 0.000 3.071 117 M HA -0.146 4.334 4.480 -0.000 0.000 0.229 117 M C 0.302 176.543 176.300 -0.098 0.000 0.534 117 M CA 2.015 57.313 55.300 -0.004 0.000 0.873 117 M CB -1.893 30.755 32.600 0.081 0.000 3.103 117 M HN 0.739 nan 8.290 nan 0.000 0.331 118 K N -0.119 120.120 120.400 -0.267 0.000 2.937 118 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 118 K C 1.641 177.810 176.600 -0.719 0.000 1.589 118 K CA -0.064 56.005 56.287 -0.363 0.000 1.303 118 K CB 0.216 32.504 32.500 -0.354 0.000 1.864 118 K HN 0.256 nan 8.250 nan 0.000 0.608 119 R N -0.037 119.874 120.500 -0.981 0.000 2.115 119 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 119 R C 0.500 175.940 176.300 -1.433 0.000 1.111 119 R CA 1.626 56.781 56.100 -1.576 0.000 0.976 119 R CB -0.014 29.487 30.300 -1.332 0.000 0.870 119 R HN 0.396 nan 8.270 nan 0.000 0.445 120 W N -1.507 119.597 121.300 -0.327 0.000 2.079 120 W HA 0.272 4.932 4.660 -0.000 0.000 0.285 120 W C 0.103 176.634 176.519 0.020 0.000 0.891 120 W CA -0.438 56.800 57.345 -0.178 0.000 1.308 120 W CB 0.055 29.293 29.460 -0.370 0.000 1.047 120 W HN 0.120 nan 8.180 nan 0.000 0.522 121 N N -0.434 118.350 118.700 0.139 0.000 2.878 121 N HA -0.218 4.522 4.740 -0.000 0.000 0.247 121 N C -0.263 175.442 175.510 0.326 0.000 1.021 121 N CA 0.081 53.240 53.050 0.181 0.000 0.873 121 N CB -1.535 37.053 38.487 0.170 0.000 1.128 121 N HN -0.096 nan 8.380 nan 0.000 0.571 122 F N 1.230 121.246 119.950 0.111 0.000 2.637 122 F HA -0.001 4.526 4.527 -0.000 0.000 0.372 122 F C 2.044 177.881 175.800 0.062 0.000 1.107 122 F CA 0.406 58.461 58.000 0.090 0.000 1.325 122 F CB 0.063 39.124 39.000 0.101 0.000 1.016 122 F HN 0.178 nan 8.300 nan 0.000 0.593 123 A N 3.128 126.042 122.820 0.156 0.000 2.076 123 A HA 0.218 4.538 4.320 -0.000 0.000 0.220 123 A C 1.652 179.302 177.584 0.109 0.000 1.160 123 A CA 1.325 53.418 52.037 0.093 0.000 0.653 123 A CB -1.279 17.738 19.000 0.027 0.000 0.801 123 A HN 1.596 nan 8.150 nan 0.000 0.455 124 G N -2.435 106.456 108.800 0.152 0.000 2.593 124 G HA2 0.217 4.177 3.960 -0.000 0.000 0.237 124 G HA3 0.217 4.177 3.960 -0.000 0.000 0.237 124 G C 0.515 175.488 174.900 0.123 0.000 1.312 124 G CA -0.177 45.013 45.100 0.151 0.000 0.896 124 G HN 1.500 nan 8.290 nan 0.000 0.574 125 G N -0.549 108.332 108.800 0.134 0.000 2.671 125 G HA2 0.804 4.764 3.960 -0.000 0.000 0.275 125 G HA3 0.804 4.764 3.960 -0.000 0.000 0.275 125 G C -2.780 172.195 174.900 0.125 0.000 1.368 125 G CA -0.218 44.960 45.100 0.129 0.000 1.044 125 G HN 0.808 nan 8.290 nan 0.000 0.543 126 P HA 0.404 nan 4.420 nan 0.000 0.301 126 P C -0.773 176.613 177.300 0.142 0.000 1.385 126 P CA -0.514 62.667 63.100 0.135 0.000 0.902 126 P CB 2.006 33.795 31.700 0.149 0.000 0.965 127 D N 0.405 120.830 120.400 0.041 0.000 2.315 127 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 127 D C 1.063 177.313 176.300 -0.083 0.000 0.977 127 D CA 1.507 55.446 54.000 -0.101 0.000 0.894 127 D CB 0.294 41.018 40.800 -0.126 0.000 0.910 127 D HN 0.452 nan 8.370 nan 0.000 0.490 128 S N -2.346 113.346 115.700 -0.014 0.000 3.144 128 S HA 0.408 4.878 4.470 -0.000 0.000 0.325 128 S C -0.195 174.413 174.600 0.014 0.000 1.161 128 S CA -0.923 57.233 58.200 -0.074 0.000 0.920 128 S CB 1.812 64.852 63.200 -0.267 0.000 1.340 128 S HN 0.139 nan 8.310 nan 0.000 0.681 129 H N -0.700 118.394 119.070 0.041 0.000 1.452 129 H HA -0.178 4.378 4.556 -0.000 0.000 0.090 129 H C 1.621 176.979 175.328 0.049 0.000 2.539 129 H CA 0.843 56.912 56.048 0.035 0.000 1.901 129 H CB -1.723 28.056 29.762 0.028 0.000 2.257 129 H HN 1.167 nan 8.280 nan 0.000 0.961 130 G N 0.563 109.479 108.800 0.193 0.000 2.855 130 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.227 130 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.227 130 G C 1.139 176.112 174.900 0.123 0.000 1.245 130 G CA 3.676 48.843 45.100 0.113 0.000 0.781 130 G HN 1.845 nan 8.290 nan 0.000 0.666 131 A N -1.440 121.458 122.820 0.131 0.000 5.369 131 A HA -0.139 4.181 4.320 -0.000 0.000 0.298 131 A C 0.834 178.451 177.584 0.055 0.000 2.000 131 A CA 2.354 54.465 52.037 0.125 0.000 0.716 131 A CB -1.499 17.675 19.000 0.289 0.000 1.248 131 A HN 2.757 nan 8.150 nan 0.000 0.365 132 H N -0.443 118.523 119.070 -0.174 0.000 3.528 132 H HA -0.007 4.549 4.556 -0.000 0.000 0.386 132 H C 0.383 175.517 175.328 -0.324 0.000 1.242 132 H CA 1.675 57.601 56.048 -0.203 0.000 1.303 132 H CB -1.732 27.964 29.762 -0.109 0.000 1.488 132 H HN 1.338 nan 8.280 nan 0.000 0.432 133 K N 1.585 121.552 120.400 -0.720 0.000 2.960 133 K HA -0.231 4.089 4.320 -0.000 0.000 0.259 133 K C 0.350 176.592 176.600 -0.596 0.000 1.025 133 K CA 1.443 57.360 56.287 -0.618 0.000 0.756 133 K CB -1.531 30.614 32.500 -0.591 0.000 1.221 133 K HN 0.477 nan 8.250 nan 0.000 0.483 134 I N -4.845 115.377 120.570 -0.579 0.000 3.817 134 I HA 0.182 4.352 4.170 -0.000 0.000 0.322 134 I C 1.040 177.075 176.117 -0.137 0.000 1.512 134 I CA -0.394 60.635 61.300 -0.452 0.000 1.066 134 I CB -0.101 37.722 38.000 -0.296 0.000 1.336 134 I HN -0.018 nan 8.210 nan 0.000 0.539 135 H N 2.231 121.291 119.070 -0.016 0.000 2.489 135 H HA 0.118 4.674 4.556 -0.000 0.000 0.295 135 H C 0.824 176.201 175.328 0.082 0.000 1.082 135 H CA 1.215 57.282 56.048 0.032 0.000 1.295 135 H CB 0.068 29.839 29.762 0.015 0.000 1.380 135 H HN 0.516 nan 8.280 nan 0.000 0.548 136 R N -0.107 120.547 120.500 0.255 0.000 2.592 136 R HA 0.167 4.507 4.340 -0.000 0.000 0.439 136 R C -0.175 176.280 176.300 0.258 0.000 0.995 136 R CA -0.138 56.094 56.100 0.221 0.000 1.141 136 R CB 0.902 31.293 30.300 0.153 0.000 1.495 136 R HN 0.359 nan 8.270 nan 0.000 0.579 137 H N 1.407 120.519 119.070 0.070 0.000 2.509 137 H HA 0.137 4.693 4.556 -0.000 0.000 0.359 137 H C -1.361 174.055 175.328 0.147 0.000 1.253 137 H CA -1.808 54.288 56.048 0.080 0.000 1.373 137 H CB 1.433 31.221 29.762 0.043 0.000 1.555 137 H HN -0.075 nan 8.280 nan 0.000 0.586 138 P HA 0.042 nan 4.420 nan 0.000 0.245 138 P C 0.919 178.345 177.300 0.211 0.000 1.212 138 P CA 0.965 64.276 63.100 0.352 0.000 0.774 138 P CB 0.522 32.411 31.700 0.315 0.000 0.999 139 G N 0.785 109.687 108.800 0.171 0.000 2.565 139 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.295 139 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.295 139 G C 0.093 175.032 174.900 0.066 0.000 1.165 139 G CA 0.287 45.440 45.100 0.089 0.000 0.977 139 G HN 0.596 nan 8.290 nan 0.000 0.546 140 S N 0.083 115.797 115.700 0.023 0.000 2.693 140 S HA 0.678 5.148 4.470 -0.000 0.000 0.276 140 S C 1.389 175.988 174.600 -0.001 0.000 1.192 140 S CA 0.289 58.492 58.200 0.006 0.000 0.994 140 S CB 0.948 64.139 63.200 -0.015 0.000 1.012 140 S HN 1.526 nan 8.310 nan 0.000 0.550 141 I N -0.965 119.588 120.570 -0.027 0.000 4.541 141 I HA 0.576 4.746 4.170 -0.000 0.000 0.337 141 I C 0.500 176.523 176.117 -0.156 0.000 1.338 141 I CA -0.465 60.798 61.300 -0.062 0.000 1.244 141 I CB 0.213 38.190 38.000 -0.038 0.000 1.417 141 I HN 0.660 nan 8.210 nan 0.000 0.501 142 G N 1.004 109.725 108.800 -0.132 0.000 2.561 142 G HA2 0.398 4.358 3.960 -0.000 0.000 0.310 142 G HA3 0.398 4.358 3.960 -0.000 0.000 0.310 142 G C -1.843 173.003 174.900 -0.090 0.000 1.292 142 G CA -0.717 44.276 45.100 -0.179 0.000 0.811 142 G HN 0.283 nan 8.290 nan 0.000 0.482 143 N N -1.095 117.562 118.700 -0.072 0.000 2.823 143 N HA 0.551 5.291 4.740 -0.000 0.000 0.324 143 N C 0.688 176.183 175.510 -0.024 0.000 1.336 143 N CA -1.007 52.027 53.050 -0.027 0.000 0.861 143 N CB 1.312 39.799 38.487 0.001 0.000 1.157 143 N HN 0.277 nan 8.380 nan 0.000 0.585 144 R N 0.915 121.408 120.500 -0.011 0.000 1.364 144 R HA 0.222 4.562 4.340 -0.000 0.000 0.097 144 R C 1.073 177.368 176.300 -0.007 0.000 0.962 144 R CA -0.279 55.815 56.100 -0.010 0.000 1.960 144 R CB -0.328 29.968 30.300 -0.006 0.000 1.053 144 R HN 0.385 nan 8.270 nan 0.000 0.714 145 K N 0.884 121.283 120.400 -0.003 0.000 2.520 145 K HA -0.103 4.217 4.320 -0.000 0.000 0.197 145 K C 0.273 176.875 176.600 0.004 0.000 1.044 145 K CA 1.111 57.397 56.287 -0.000 0.000 0.938 145 K CB -0.153 32.347 32.500 0.001 0.000 0.767 145 K HN 0.460 nan 8.250 nan 0.000 0.481 146 T N -2.391 112.167 114.554 0.007 0.000 3.109 146 T HA 0.236 4.586 4.350 -0.000 0.000 0.311 146 T C -2.063 172.652 174.700 0.024 0.000 1.011 146 T CA -1.618 60.492 62.100 0.016 0.000 1.026 146 T CB 2.008 70.886 68.868 0.017 0.000 1.047 146 T HN -0.211 nan 8.240 nan 0.000 0.448 147 P HA 0.133 nan 4.420 nan 0.000 0.216 147 P C 1.308 178.618 177.300 0.017 0.000 1.153 147 P CA 1.920 65.045 63.100 0.041 0.000 0.848 147 P CB -0.379 31.372 31.700 0.084 0.000 0.787 148 G N 0.695 109.493 108.800 -0.003 0.000 2.141 148 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.231 148 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.231 148 G C 0.270 175.159 174.900 -0.017 0.000 0.984 148 G CA 0.300 45.394 45.100 -0.011 0.000 0.660 148 G HN 0.742 nan 8.290 nan 0.000 0.525 149 R N -1.817 118.666 120.500 -0.028 0.000 3.041 149 R HA 0.859 5.199 4.340 -0.000 0.000 0.254 149 R C -1.270 174.970 176.300 -0.100 0.000 1.244 149 R CA -0.670 55.410 56.100 -0.034 0.000 1.023 149 R CB 1.315 31.618 30.300 0.005 0.000 1.332 149 R HN 0.408 nan 8.270 nan 0.000 0.463 150 V N 1.122 120.979 119.914 -0.094 0.000 2.709 150 V HA 0.336 4.456 4.120 -0.000 0.000 0.308 150 V C -1.049 175.000 176.094 -0.074 0.000 1.062 150 V CA -1.083 61.094 62.300 -0.205 0.000 0.901 150 V CB 1.463 33.199 31.823 -0.146 0.000 1.003 150 V HN 0.516 nan 8.190 nan 0.000 0.425 151 Y N 2.219 122.513 120.300 -0.010 0.000 2.895 151 Y HA -0.052 4.498 4.550 -0.000 0.000 0.334 151 Y C 1.538 177.428 175.900 -0.017 0.000 1.261 151 Y CA -0.090 58.001 58.100 -0.016 0.000 1.560 151 Y CB -0.066 38.379 38.460 -0.025 0.000 1.253 151 Y HN 0.695 nan 8.280 nan 0.000 0.582 152 K N 2.273 122.771 120.400 0.163 0.000 2.218 152 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 152 K C 1.664 178.300 176.600 0.060 0.000 1.046 152 K CA 1.635 57.970 56.287 0.080 0.000 0.933 152 K CB -0.324 32.207 32.500 0.052 0.000 0.728 152 K HN 0.942 nan 8.250 nan 0.000 0.454 153 G N -0.579 108.261 108.800 0.067 0.000 3.575 153 G HA2 0.005 3.965 3.960 -0.000 0.000 0.273 153 G HA3 0.005 3.965 3.960 -0.000 0.000 0.273 153 G C -0.420 174.472 174.900 -0.014 0.000 1.053 153 G CA -0.469 44.641 45.100 0.017 0.000 0.803 153 G HN -0.057 nan 8.290 nan 0.000 0.528 154 K N 2.403 122.824 120.400 0.035 0.000 2.437 154 K HA 0.019 4.339 4.320 -0.000 0.000 0.277 154 K C 0.546 177.083 176.600 -0.106 0.000 1.073 154 K CA 0.237 56.523 56.287 -0.002 0.000 1.105 154 K CB 0.232 32.733 32.500 0.001 0.000 0.881 154 K HN 0.293 nan 8.250 nan 0.000 0.475 155 K N 4.652 124.893 120.400 -0.266 0.000 2.448 155 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 155 K C 0.447 176.904 176.600 -0.238 0.000 1.009 155 K CA 0.445 56.370 56.287 -0.603 0.000 0.995 155 K CB 0.433 32.129 32.500 -1.340 0.000 0.917 155 K HN 0.509 nan 8.250 nan 0.000 0.481 156 M N 0.331 119.945 119.600 0.024 0.000 3.084 156 M HA 0.294 4.774 4.480 -0.000 0.000 0.273 156 M C -1.112 175.347 176.300 0.266 0.000 1.242 156 M CA -0.893 54.477 55.300 0.117 0.000 0.819 156 M CB 1.930 34.585 32.600 0.090 0.000 1.625 156 M HN 0.691 nan 8.290 nan 0.000 0.493 157 A N 0.272 123.205 122.820 0.187 0.000 2.346 157 A HA 0.877 5.197 4.320 -0.000 0.000 0.252 157 A C 0.285 178.004 177.584 0.226 0.000 1.089 157 A CA 0.622 52.802 52.037 0.237 0.000 0.797 157 A CB 0.139 19.326 19.000 0.312 0.000 1.047 157 A HN 1.082 nan 8.150 nan 0.000 0.494 158 G N -1.097 107.743 108.800 0.066 0.000 2.333 158 G HA2 0.325 4.285 3.960 -0.000 0.000 0.288 158 G HA3 0.325 4.285 3.960 -0.000 0.000 0.288 158 G C -0.732 174.009 174.900 -0.265 0.000 1.286 158 G CA -0.375 44.465 45.100 -0.433 0.000 0.865 158 G HN 1.154 nan 8.290 nan 0.000 0.506 159 H N -0.494 118.375 119.070 -0.335 0.000 3.001 159 H HA 0.318 4.874 4.556 -0.000 0.000 0.334 159 H C -1.288 174.027 175.328 -0.021 0.000 1.034 159 H CA 0.969 56.924 56.048 -0.154 0.000 1.420 159 H CB 0.484 30.162 29.762 -0.140 0.000 1.405 159 H HN 0.620 nan 8.280 nan 0.000 0.593 160 Y N 4.278 124.293 120.300 -0.475 0.000 2.362 160 Y HA 0.394 4.944 4.550 -0.000 0.000 0.326 160 Y C -0.507 175.116 175.900 -0.461 0.000 1.083 160 Y CA 0.538 58.381 58.100 -0.429 0.000 1.073 160 Y CB 0.961 39.214 38.460 -0.344 0.000 1.211 160 Y HN 1.101 nan 8.280 nan 0.000 0.433 161 G N 3.041 111.284 108.800 -0.927 0.000 2.603 161 G HA2 0.418 4.378 3.960 -0.000 0.000 0.686 161 G HA3 0.418 4.378 3.960 -0.000 0.000 0.686 161 G C 0.048 174.650 174.900 -0.497 0.000 1.286 161 G CA -0.059 44.600 45.100 -0.736 0.000 0.871 161 G HN 2.219 nan 8.290 nan 0.000 0.568 162 A N -0.661 121.985 122.820 -0.291 0.000 2.734 162 A HA 0.232 4.552 4.320 -0.000 0.000 0.296 162 A C 0.470 178.007 177.584 -0.078 0.000 1.474 162 A CA 3.017 54.975 52.037 -0.132 0.000 0.735 162 A CB -1.935 17.046 19.000 -0.032 0.000 1.062 162 A HN 2.300 nan 8.150 nan 0.000 0.463 163 E N -0.813 119.310 120.200 -0.129 0.000 2.343 163 E HA 0.649 4.999 4.350 -0.000 0.000 0.270 163 E C -0.058 176.491 176.600 -0.085 0.000 0.895 163 E CA -1.328 55.020 56.400 -0.086 0.000 0.767 163 E CB 1.180 30.808 29.700 -0.120 0.000 1.248 163 E HN 0.460 nan 8.360 nan 0.000 0.440 164 R N 1.975 122.440 120.500 -0.058 0.000 2.404 164 R HA 0.198 4.538 4.340 -0.000 0.000 0.315 164 R C -1.160 175.101 176.300 -0.064 0.000 1.032 164 R CA -0.001 56.064 56.100 -0.058 0.000 0.992 164 R CB 0.313 30.587 30.300 -0.043 0.000 0.959 164 R HN 0.439 nan 8.270 nan 0.000 0.428 165 V N 3.680 123.550 119.914 -0.073 0.000 2.735 165 V HA 0.393 4.513 4.120 -0.000 0.000 0.310 165 V C -0.296 175.760 176.094 -0.063 0.000 1.061 165 V CA -0.748 61.509 62.300 -0.071 0.000 0.913 165 V CB 2.426 34.194 31.823 -0.092 0.000 1.005 165 V HN 0.800 nan 8.190 nan 0.000 0.428 166 T N 3.005 117.528 114.554 -0.052 0.000 2.848 166 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 166 T C -0.896 173.777 174.700 -0.045 0.000 0.995 166 T CA -0.390 61.680 62.100 -0.050 0.000 0.970 166 T CB 1.770 70.613 68.868 -0.042 0.000 0.976 166 T HN 0.617 nan 8.240 nan 0.000 0.441 167 V N 5.497 125.382 119.914 -0.049 0.000 2.448 167 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 167 V C -0.458 175.609 176.094 -0.045 0.000 1.025 167 V CA -0.721 61.552 62.300 -0.044 0.000 0.859 167 V CB 1.106 32.900 31.823 -0.048 0.000 0.988 167 V HN 0.903 nan 8.190 nan 0.000 0.431 168 M N 4.135 123.713 119.600 -0.036 0.000 2.513 168 M HA 0.440 4.920 4.480 -0.000 0.000 0.250 168 M C 1.116 177.396 176.300 -0.034 0.000 1.145 168 M CA -0.311 54.969 55.300 -0.034 0.000 0.948 168 M CB 0.171 32.756 32.600 -0.024 0.000 1.405 168 M HN 0.790 nan 8.290 nan 0.000 0.546 169 N N 0.387 119.070 118.700 -0.029 0.000 2.618 169 N HA -0.191 4.549 4.740 -0.000 0.000 0.247 169 N C -1.008 174.482 175.510 -0.034 0.000 1.108 169 N CA 0.212 53.247 53.050 -0.026 0.000 0.754 169 N CB -0.844 37.632 38.487 -0.018 0.000 1.029 169 N HN 0.400 nan 8.380 nan 0.000 0.548 170 L N 0.739 121.933 121.223 -0.048 0.000 2.513 170 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 170 L C 0.982 177.816 176.870 -0.060 0.000 1.187 170 L CA 0.230 55.036 54.840 -0.057 0.000 0.895 170 L CB 0.393 42.407 42.059 -0.075 0.000 1.147 170 L HN 0.330 nan 8.230 nan 0.000 0.483 171 E N 3.246 123.416 120.200 -0.049 0.000 2.344 171 E HA 0.087 4.437 4.350 -0.000 0.000 0.270 171 E C -0.885 175.680 176.600 -0.057 0.000 1.021 171 E CA -0.627 55.748 56.400 -0.043 0.000 0.887 171 E CB 1.069 30.752 29.700 -0.030 0.000 0.997 171 E HN 0.328 nan 8.360 nan 0.000 0.429 172 V N 6.758 126.639 119.914 -0.055 0.000 2.352 172 V HA -0.031 4.089 4.120 -0.000 0.000 0.253 172 V C 1.414 177.488 176.094 -0.034 0.000 1.083 172 V CA -0.194 62.065 62.300 -0.069 0.000 0.993 172 V CB 0.558 32.340 31.823 -0.068 0.000 1.111 172 V HN 0.661 nan 8.190 nan 0.000 0.490 173 V N 3.219 123.110 119.914 -0.038 0.000 2.261 173 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 173 V C 0.891 176.981 176.094 -0.007 0.000 1.047 173 V CA 2.325 64.612 62.300 -0.021 0.000 1.015 173 V CB -0.228 31.578 31.823 -0.028 0.000 0.642 173 V HN 1.037 nan 8.190 nan 0.000 0.446 174 D N -3.441 116.953 120.400 -0.009 0.000 2.851 174 D HA 0.482 5.122 4.640 -0.000 0.000 0.339 174 D C -1.679 174.630 176.300 0.014 0.000 1.347 174 D CA 0.225 54.230 54.000 0.009 0.000 0.888 174 D CB 2.155 42.962 40.800 0.012 0.000 1.431 174 D HN -0.013 nan 8.370 nan 0.000 0.509 175 V N 0.974 120.907 119.914 0.032 0.000 2.851 175 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 175 V C -1.632 174.490 176.094 0.046 0.000 1.330 175 V CA -0.562 61.766 62.300 0.046 0.000 0.944 175 V CB 1.446 33.319 31.823 0.083 0.000 1.090 175 V HN 0.518 nan 8.190 nan 0.000 0.436 176 I N 10.329 130.924 120.570 0.042 0.000 2.313 176 I HA 0.444 4.614 4.170 -0.000 0.000 0.286 176 I C -1.184 174.960 176.117 0.044 0.000 1.091 176 I CA -1.959 59.364 61.300 0.038 0.000 1.216 176 I CB 1.743 39.761 38.000 0.031 0.000 1.434 176 I HN 0.523 nan 8.210 nan 0.000 0.487 177 P HA -0.173 nan 4.420 nan 0.000 0.223 177 P C 0.868 178.189 177.300 0.035 0.000 1.144 177 P CA 1.261 64.389 63.100 0.047 0.000 0.783 177 P CB 0.532 32.258 31.700 0.042 0.000 0.771 178 E N 0.358 120.576 120.200 0.029 0.000 2.072 178 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 178 E C 1.685 178.297 176.600 0.021 0.000 0.985 178 E CA 1.129 57.542 56.400 0.022 0.000 0.801 178 E CB -0.497 29.214 29.700 0.019 0.000 0.750 178 E HN 0.185 nan 8.360 nan 0.000 0.452 179 E N -0.456 119.760 120.200 0.026 0.000 2.501 179 E HA 0.166 4.516 4.350 -0.000 0.000 0.200 179 E C -0.459 176.163 176.600 0.037 0.000 1.016 179 E CA -0.111 56.305 56.400 0.026 0.000 0.921 179 E CB -0.051 29.664 29.700 0.025 0.000 1.034 179 E HN 0.174 nan 8.360 nan 0.000 0.468 180 N N -0.232 118.495 118.700 0.045 0.000 2.900 180 N HA -0.210 4.530 4.740 -0.000 0.000 0.240 180 N C -0.290 175.266 175.510 0.077 0.000 0.953 180 N CA 0.460 53.550 53.050 0.066 0.000 0.950 180 N CB -0.904 37.621 38.487 0.064 0.000 1.102 180 N HN 0.208 nan 8.380 nan 0.000 0.593 181 L N 0.965 122.222 121.223 0.057 0.000 2.492 181 L HA 0.216 4.556 4.340 -0.000 0.000 0.280 181 L C 0.525 177.418 176.870 0.038 0.000 1.240 181 L CA 0.730 55.597 54.840 0.045 0.000 0.831 181 L CB 0.222 42.300 42.059 0.032 0.000 1.100 181 L HN 0.282 nan 8.230 nan 0.000 0.505 182 L N 2.869 124.100 121.223 0.012 0.000 2.543 182 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 182 L C -1.443 175.401 176.870 -0.043 0.000 0.945 182 L CA -0.304 54.524 54.840 -0.019 0.000 0.869 182 L CB 1.747 43.774 42.059 -0.053 0.000 1.294 182 L HN 0.281 nan 8.230 nan 0.000 0.405 183 L N 5.843 127.039 121.223 -0.044 0.000 2.322 183 L HA 0.860 5.200 4.340 -0.000 0.000 0.281 183 L C 0.383 177.212 176.870 -0.068 0.000 1.014 183 L CA -0.305 54.506 54.840 -0.048 0.000 0.815 183 L CB 1.627 43.668 42.059 -0.029 0.000 1.247 183 L HN 0.570 nan 8.230 nan 0.000 0.421 184 V N -0.463 119.406 119.914 -0.074 0.000 5.502 184 V HA 0.669 4.789 4.120 -0.000 0.000 0.283 184 V C -0.228 175.826 176.094 -0.066 0.000 1.523 184 V CA -0.809 61.442 62.300 -0.081 0.000 0.749 184 V CB 0.988 32.749 31.823 -0.103 0.000 1.393 184 V HN 0.534 nan 8.190 nan 0.000 0.425 185 K N 0.685 121.046 120.400 -0.065 0.000 3.022 185 K HA 0.465 4.785 4.320 -0.000 0.000 0.178 185 K C 0.778 177.346 176.600 -0.055 0.000 1.089 185 K CA 0.294 56.547 56.287 -0.057 0.000 0.916 185 K CB 0.170 32.640 32.500 -0.051 0.000 1.159 185 K HN 1.246 nan 8.250 nan 0.000 0.592 186 G N 2.062 110.829 108.800 -0.056 0.000 3.781 186 G HA2 -0.501 3.459 3.960 -0.000 0.000 0.224 186 G HA3 -0.501 3.459 3.960 -0.000 0.000 0.224 186 G C 1.174 176.043 174.900 -0.051 0.000 1.335 186 G CA 0.962 46.031 45.100 -0.052 0.000 1.052 186 G HN 0.542 nan 8.290 nan 0.000 0.598 187 A N 0.095 122.886 122.820 -0.049 0.000 2.322 187 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 187 A C 1.517 179.068 177.584 -0.054 0.000 1.201 187 A CA 1.826 53.834 52.037 -0.047 0.000 0.685 187 A CB -0.506 18.468 19.000 -0.044 0.000 0.785 187 A HN 1.717 nan 8.150 nan 0.000 0.500 188 V N 2.070 121.947 119.914 -0.060 0.000 2.455 188 V HA 0.229 4.349 4.120 -0.000 0.000 0.273 188 V C -1.228 174.827 176.094 -0.066 0.000 1.045 188 V CA -2.300 59.960 62.300 -0.067 0.000 0.976 188 V CB 0.767 32.544 31.823 -0.075 0.000 0.993 188 V HN 0.398 nan 8.190 nan 0.000 0.475 189 P HA 0.044 nan 4.420 nan 0.000 0.288 189 P C 0.610 177.866 177.300 -0.073 0.000 1.320 189 P CA 1.009 64.065 63.100 -0.074 0.000 0.862 189 P CB -0.148 31.504 31.700 -0.080 0.000 1.369 190 G N -0.658 108.094 108.800 -0.079 0.000 2.990 190 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.424 190 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.424 190 G C -2.446 172.417 174.900 -0.062 0.000 1.484 190 G CA -0.125 44.931 45.100 -0.073 0.000 0.986 190 G HN 0.703 nan 8.290 nan 0.000 0.557 191 P HA 0.231 nan 4.420 nan 0.000 0.284 191 P C -0.195 177.082 177.300 -0.040 0.000 1.292 191 P CA -0.859 62.215 63.100 -0.043 0.000 0.800 191 P CB 0.938 32.615 31.700 -0.037 0.000 1.188 192 N N -1.073 117.608 118.700 -0.030 0.000 2.518 192 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 192 N C 1.208 176.705 175.510 -0.022 0.000 1.196 192 N CA 0.778 53.812 53.050 -0.026 0.000 0.947 192 N CB 0.023 38.500 38.487 -0.018 0.000 1.098 192 N HN 0.767 nan 8.380 nan 0.000 0.450 193 G N 0.936 109.724 108.800 -0.020 0.000 2.284 193 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.247 193 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.247 193 G C 0.537 175.421 174.900 -0.028 0.000 1.012 193 G CA 0.033 45.126 45.100 -0.013 0.000 0.618 193 G HN 0.835 nan 8.290 nan 0.000 0.521 194 G N -0.114 108.662 108.800 -0.040 0.000 2.594 194 G HA2 0.562 4.522 3.960 -0.000 0.000 0.243 194 G HA3 0.562 4.522 3.960 -0.000 0.000 0.243 194 G C 0.071 174.923 174.900 -0.080 0.000 1.229 194 G CA 0.306 45.374 45.100 -0.052 0.000 0.843 194 G HN 1.205 nan 8.290 nan 0.000 0.578 195 L N 1.656 122.822 121.223 -0.095 0.000 2.375 195 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 195 L C 0.264 177.049 176.870 -0.143 0.000 1.107 195 L CA -0.457 54.292 54.840 -0.151 0.000 0.806 195 L CB 1.656 43.622 42.059 -0.155 0.000 1.146 195 L HN 0.689 nan 8.230 nan 0.000 0.447 196 V N 4.301 124.107 119.914 -0.179 0.000 3.130 196 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 196 V C -0.837 175.161 176.094 -0.161 0.000 1.158 196 V CA -0.630 61.583 62.300 -0.144 0.000 1.029 196 V CB 1.958 33.705 31.823 -0.128 0.000 1.057 196 V HN 1.031 nan 8.190 nan 0.000 0.436 197 I N 0.574 121.073 120.570 -0.119 0.000 2.730 197 I HA 0.885 5.055 4.170 -0.000 0.000 0.298 197 I C -1.420 174.645 176.117 -0.087 0.000 1.089 197 I CA -1.073 60.168 61.300 -0.098 0.000 1.041 197 I CB 2.390 40.349 38.000 -0.069 0.000 1.235 197 I HN 0.457 nan 8.210 nan 0.000 0.423 198 V N 5.579 125.452 119.914 -0.068 0.000 2.349 198 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 198 V C 0.220 176.312 176.094 -0.004 0.000 1.014 198 V CA -0.486 61.761 62.300 -0.089 0.000 0.826 198 V CB 1.080 32.786 31.823 -0.196 0.000 1.009 198 V HN 0.780 nan 8.190 nan 0.000 0.431 199 R N 2.333 122.818 120.500 -0.024 0.000 2.606 199 R HA 0.524 4.864 4.340 -0.000 0.000 0.249 199 R C 0.024 176.361 176.300 0.061 0.000 1.127 199 R CA -0.817 55.285 56.100 0.002 0.000 1.133 199 R CB 1.295 31.573 30.300 -0.037 0.000 1.243 199 R HN 0.779 nan 8.270 nan 0.000 0.558 200 E N 1.058 121.295 120.200 0.062 0.000 2.277 200 E HA 0.087 4.437 4.350 -0.000 0.000 0.274 200 E C -0.893 175.725 176.600 0.030 0.000 1.022 200 E CA -0.344 56.117 56.400 0.102 0.000 0.853 200 E CB 1.145 30.888 29.700 0.072 0.000 1.086 200 E HN 0.383 nan 8.360 nan 0.000 0.397 201 T N 3.974 118.543 114.554 0.025 0.000 2.866 201 T HA -0.022 4.328 4.350 -0.000 0.000 0.293 201 T C 0.815 175.517 174.700 0.003 0.000 1.005 201 T CA 0.115 62.217 62.100 0.004 0.000 1.162 201 T CB 0.358 69.227 68.868 0.002 0.000 0.968 201 T HN 0.426 nan 8.240 nan 0.000 0.530 202 K N 2.535 122.932 120.400 -0.004 0.000 2.504 202 K HA -0.019 4.301 4.320 -0.000 0.000 0.195 202 K C 2.034 178.634 176.600 -0.000 0.000 1.036 202 K CA 0.500 56.785 56.287 -0.002 0.000 0.984 202 K CB -0.077 32.419 32.500 -0.006 0.000 0.788 202 K HN 0.544 nan 8.250 nan 0.000 0.488 203 K N -0.501 119.899 120.400 -0.001 0.000 2.189 203 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 203 K C 0.840 177.442 176.600 0.003 0.000 1.046 203 K CA 2.004 58.291 56.287 0.000 0.000 0.928 203 K CB -0.064 32.436 32.500 0.000 0.000 0.720 203 K HN 0.095 nan 8.250 nan 0.000 0.458 204 A N -1.416 121.408 122.820 0.006 0.000 1.950 204 A HA 0.553 4.873 4.320 -0.000 0.000 0.132 204 A C 0.285 177.875 177.584 0.010 0.000 1.544 204 A CA 0.390 52.431 52.037 0.007 0.000 2.723 204 A CB -0.839 18.165 19.000 0.008 0.000 2.842 204 A HN 0.985 nan 8.150 nan 0.000 1.249 205 A N 0.000 122.827 122.820 0.012 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 52.046 52.037 0.014 0.000 0.836 205 A CB 0.000 19.010 19.000 0.016 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486