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 1yde_1_P DATA FIRST_RESID 6 DATA SEQUENCE RYAGKVVVVT GGGRGIGAGI VRAFVNSGAR VVICDKDESG GRALEQELPG DATA SEQUENCE AVFILCDVTQ EDDVKTLVSE TIRRFGRLDC VVNNAGHHPP PQRPEETSAQ DATA SEQUENCE GFRQLLELNL LGTYTLTKLA LPYLRKSQGN VINISSLVGA IGQAQAVPYV DATA SEQUENCE ATKGAVTAMT KALALDESPY GVRVNCISPG NIWTPLWEEL AALMPDPRAS DATA SEQUENCE IREGMLAQPL GRMGQPAEVG AAAVFLASEA NFCTGIELLV TGGAELGYGC DATA SEQUENCE KASR 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.423 176.300 0.204 0.000 0.893 6 R CA 0.000 56.159 56.100 0.098 0.000 0.921 6 R CB 0.000 30.345 30.300 0.075 0.000 0.687 7 Y N 0.530 120.845 120.300 0.025 0.000 3.190 7 Y HA 0.425 4.973 4.550 -0.003 0.000 0.221 7 Y C -1.435 174.491 175.900 0.045 0.000 0.825 7 Y CA -0.094 58.035 58.100 0.048 0.000 1.133 7 Y CB 0.670 39.180 38.460 0.083 0.000 1.233 7 Y HN 0.690 nan 8.280 nan 0.000 0.640 8 A N 0.325 123.153 122.820 0.013 0.000 2.366 8 A HA 0.561 4.879 4.320 -0.003 0.000 0.272 8 A C 1.417 178.942 177.584 -0.097 0.000 1.135 8 A CA 0.472 52.491 52.037 -0.031 0.000 0.804 8 A CB -0.205 18.793 19.000 -0.003 0.000 1.064 8 A HN 1.598 nan 8.150 nan 0.000 0.499 9 G N 1.494 110.227 108.800 -0.111 0.000 2.153 9 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.252 9 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.252 9 G C 0.155 174.939 174.900 -0.193 0.000 0.994 9 G CA 0.573 45.596 45.100 -0.128 0.000 0.698 9 G HN 0.695 nan 8.290 nan 0.000 0.521 10 K N -0.189 120.031 120.400 -0.300 0.000 2.098 10 K HA 0.672 4.990 4.320 -0.003 0.000 0.258 10 K C -0.090 176.355 176.600 -0.259 0.000 0.973 10 K CA -0.705 55.328 56.287 -0.423 0.000 0.898 10 K CB 2.512 34.338 32.500 -1.124 0.000 1.057 10 K HN 0.099 nan 8.250 nan 0.000 0.447 11 V N 2.467 122.271 119.914 -0.184 0.000 2.409 11 V HA 0.313 4.431 4.120 -0.003 0.000 0.291 11 V C -0.482 175.562 176.094 -0.084 0.000 1.020 11 V CA -0.909 61.315 62.300 -0.127 0.000 0.848 11 V CB 1.770 33.554 31.823 -0.065 0.000 0.990 11 V HN 0.411 nan 8.190 nan 0.000 0.430 12 V N 5.396 125.245 119.914 -0.109 0.000 2.540 12 V HA 0.516 4.634 4.120 -0.003 0.000 0.302 12 V C -0.263 175.738 176.094 -0.154 0.000 1.035 12 V CA -0.758 61.426 62.300 -0.192 0.000 0.873 12 V CB 2.075 33.617 31.823 -0.468 0.000 0.992 12 V HN 0.548 nan 8.190 nan 0.000 0.428 13 V N 5.227 125.064 119.914 -0.129 0.000 2.370 13 V HA 0.437 4.556 4.120 -0.003 0.000 0.279 13 V C -0.189 175.846 176.094 -0.098 0.000 1.029 13 V CA -0.443 61.810 62.300 -0.079 0.000 0.870 13 V CB 1.814 33.612 31.823 -0.042 0.000 0.984 13 V HN 0.648 nan 8.190 nan 0.000 0.451 14 V N 4.758 124.635 119.914 -0.062 0.000 2.350 14 V HA 0.370 4.488 4.120 -0.003 0.000 0.285 14 V C 0.525 176.631 176.094 0.021 0.000 1.014 14 V CA -0.564 61.720 62.300 -0.027 0.000 0.831 14 V CB 1.764 33.582 31.823 -0.009 0.000 1.000 14 V HN 1.003 nan 8.190 nan 0.000 0.433 15 T N 0.922 115.491 114.554 0.025 0.000 2.868 15 T HA 0.501 4.849 4.350 -0.003 0.000 0.292 15 T C 1.210 175.948 174.700 0.064 0.000 1.028 15 T CA 0.312 62.438 62.100 0.042 0.000 1.059 15 T CB 1.325 70.214 68.868 0.034 0.000 0.991 15 T HN 1.756 nan 8.240 nan 0.000 0.531 16 G N 0.661 109.507 108.800 0.078 0.000 2.321 16 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.287 16 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.287 16 G C 0.840 175.792 174.900 0.087 0.000 1.018 16 G CA 0.209 45.361 45.100 0.087 0.000 0.855 16 G HN 1.446 nan 8.290 nan 0.000 0.507 17 G N -0.667 108.192 108.800 0.099 0.000 2.985 17 G HA2 0.359 4.317 3.960 -0.003 0.000 0.209 17 G HA3 0.359 4.317 3.960 -0.003 0.000 0.209 17 G C 1.432 176.384 174.900 0.087 0.000 1.165 17 G CA 0.969 46.126 45.100 0.094 0.000 0.776 17 G HN 1.081 nan 8.290 nan 0.000 0.541 18 G N -0.527 108.323 108.800 0.083 0.000 2.511 18 G HA2 0.401 4.359 3.960 -0.003 0.000 0.217 18 G HA3 0.401 4.359 3.960 -0.003 0.000 0.217 18 G C 0.761 175.666 174.900 0.007 0.000 1.133 18 G CA 1.094 46.212 45.100 0.030 0.000 0.792 18 G HN 0.814 nan 8.290 nan 0.000 0.539 19 R N -1.945 118.569 120.500 0.023 0.000 2.766 19 R HA 0.732 5.071 4.340 -0.003 0.000 0.270 19 R C 1.037 177.347 176.300 0.016 0.000 1.035 19 R CA 0.419 56.525 56.100 0.009 0.000 0.911 19 R CB -0.258 30.039 30.300 -0.005 0.000 1.243 19 R HN 1.667 nan 8.270 nan 0.000 0.460 20 G N 0.264 109.062 108.800 -0.003 0.000 2.651 20 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.315 20 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.315 20 G C 1.295 176.208 174.900 0.022 0.000 1.258 20 G CA 1.200 46.296 45.100 -0.008 0.000 1.002 20 G HN 1.405 nan 8.290 nan 0.000 0.551 21 I N 1.828 122.420 120.570 0.037 0.000 2.226 21 I HA -0.056 4.112 4.170 -0.003 0.000 0.245 21 I C 3.111 179.271 176.117 0.072 0.000 1.100 21 I CA 1.846 63.181 61.300 0.059 0.000 1.374 21 I CB -0.751 37.292 38.000 0.073 0.000 1.057 21 I HN 0.608 nan 8.210 nan 0.000 0.413 22 G N 0.498 109.341 108.800 0.071 0.000 2.418 22 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 22 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 22 G C 1.870 176.820 174.900 0.083 0.000 1.158 22 G CA 0.837 45.985 45.100 0.081 0.000 0.771 22 G HN 0.493 nan 8.290 nan 0.000 0.545 23 A N 0.850 123.709 122.820 0.065 0.000 1.902 23 A HA 0.155 4.474 4.320 -0.003 0.000 0.217 23 A C 2.706 180.331 177.584 0.069 0.000 1.181 23 A CA 2.084 54.157 52.037 0.059 0.000 0.623 23 A CB -1.036 17.985 19.000 0.035 0.000 0.818 23 A HN 0.535 nan 8.150 nan 0.000 0.443 24 G N -0.024 108.815 108.800 0.065 0.000 2.422 24 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.218 24 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.218 24 G C 1.508 176.463 174.900 0.092 0.000 1.146 24 G CA 1.117 46.257 45.100 0.066 0.000 0.769 24 G HN 0.485 nan 8.290 nan 0.000 0.547 25 I N 0.229 120.874 120.570 0.124 0.000 2.179 25 I HA -0.152 4.017 4.170 -0.003 0.000 0.242 25 I C 2.783 179.069 176.117 0.282 0.000 1.088 25 I CA 0.455 61.878 61.300 0.206 0.000 1.357 25 I CB -0.317 37.812 38.000 0.214 0.000 1.051 25 I HN 0.019 nan 8.210 nan 0.000 0.409 26 V N 0.921 120.951 119.914 0.193 0.000 2.255 26 V HA -0.318 3.800 4.120 -0.003 0.000 0.247 26 V C 2.600 178.801 176.094 0.177 0.000 1.051 26 V CA 2.010 64.416 62.300 0.178 0.000 1.018 26 V CB -0.744 31.147 31.823 0.113 0.000 0.641 26 V HN 0.371 nan 8.190 nan 0.000 0.445 27 R N -0.113 120.460 120.500 0.122 0.000 2.091 27 R HA -0.150 4.189 4.340 -0.003 0.000 0.238 27 R C 2.416 178.765 176.300 0.082 0.000 1.136 27 R CA 1.485 57.638 56.100 0.089 0.000 0.959 27 R CB -0.624 29.711 30.300 0.059 0.000 0.856 27 R HN 0.560 nan 8.270 nan 0.000 0.437 28 A N 0.636 123.500 122.820 0.075 0.000 1.877 28 A HA -0.158 4.161 4.320 -0.003 0.000 0.216 28 A C 1.921 179.478 177.584 -0.045 0.000 1.186 28 A CA 1.238 53.265 52.037 -0.016 0.000 0.620 28 A CB -0.614 18.339 19.000 -0.078 0.000 0.822 28 A HN 0.212 nan 8.150 nan 0.000 0.443 29 F N 0.095 120.067 119.950 0.037 0.000 2.186 29 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 29 F C 2.587 178.428 175.800 0.068 0.000 1.090 29 F CA 1.746 59.783 58.000 0.061 0.000 1.307 29 F CB -0.419 38.627 39.000 0.076 0.000 1.019 29 F HN 0.175 nan 8.300 nan 0.000 0.489 30 V N -1.153 118.894 119.914 0.222 0.000 2.407 30 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 30 V C 1.962 178.108 176.094 0.088 0.000 1.055 30 V CA 2.156 64.534 62.300 0.128 0.000 1.049 30 V CB -0.896 30.979 31.823 0.087 0.000 0.662 30 V HN 0.244 nan 8.190 nan 0.000 0.455 31 N N 1.457 120.196 118.700 0.066 0.000 2.309 31 N HA -0.074 4.664 4.740 -0.003 0.000 0.182 31 N C 1.871 177.401 175.510 0.033 0.000 1.018 31 N CA 1.722 54.794 53.050 0.035 0.000 0.876 31 N CB -0.527 37.967 38.487 0.013 0.000 0.972 31 N HN 0.656 nan 8.380 nan 0.000 0.434 32 S N -0.732 114.994 115.700 0.044 0.000 2.555 32 S HA 0.158 4.626 4.470 -0.003 0.000 0.230 32 S C 1.526 176.200 174.600 0.123 0.000 0.978 32 S CA 0.662 58.902 58.200 0.067 0.000 0.934 32 S CB -0.013 63.222 63.200 0.059 0.000 0.766 32 S HN 0.558 nan 8.310 nan 0.000 0.533 33 G N 0.969 109.831 108.800 0.104 0.000 2.157 33 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.239 33 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.239 33 G C 0.133 175.077 174.900 0.072 0.000 0.982 33 G CA -0.132 45.013 45.100 0.075 0.000 0.650 33 G HN 0.885 nan 8.290 nan 0.000 0.527 34 A N -0.402 122.509 122.820 0.153 0.000 2.322 34 A HA 0.794 5.112 4.320 -0.003 0.000 0.269 34 A C 0.638 178.227 177.584 0.009 0.000 1.094 34 A CA 0.011 52.120 52.037 0.120 0.000 0.807 34 A CB 0.505 19.737 19.000 0.387 0.000 1.047 34 A HN 0.668 nan 8.150 nan 0.000 0.487 35 R N 0.802 121.231 120.500 -0.119 0.000 2.267 35 R HA 0.464 4.803 4.340 -0.003 0.000 0.319 35 R C -1.209 174.985 176.300 -0.177 0.000 1.067 35 R CA 0.099 56.045 56.100 -0.255 0.000 0.936 35 R CB 0.150 30.123 30.300 -0.545 0.000 1.006 35 R HN 0.398 nan 8.270 nan 0.000 0.452 36 V N 5.528 125.379 119.914 -0.105 0.000 2.409 36 V HA 0.349 4.467 4.120 -0.003 0.000 0.291 36 V C -0.446 175.657 176.094 0.015 0.000 1.020 36 V CA -1.000 61.278 62.300 -0.037 0.000 0.848 36 V CB 1.932 33.772 31.823 0.028 0.000 0.990 36 V HN 0.459 nan 8.190 nan 0.000 0.430 37 V N 6.476 126.410 119.914 0.034 0.000 2.368 37 V HA 0.366 4.484 4.120 -0.003 0.000 0.266 37 V C 0.185 176.317 176.094 0.063 0.000 1.045 37 V CA -0.217 62.133 62.300 0.083 0.000 0.899 37 V CB 1.032 32.905 31.823 0.083 0.000 1.006 37 V HN 0.672 nan 8.190 nan 0.000 0.470 38 I N 5.122 125.762 120.570 0.116 0.000 2.379 38 I HA 0.190 4.359 4.170 -0.003 0.000 0.290 38 I C 0.302 176.509 176.117 0.150 0.000 1.063 38 I CA 0.297 61.698 61.300 0.169 0.000 1.351 38 I CB 0.598 38.767 38.000 0.282 0.000 1.410 38 I HN 0.631 nan 8.210 nan 0.000 0.505 39 C N 7.390 126.748 119.300 0.097 0.000 2.281 39 C HA 0.546 5.004 4.460 -0.003 0.000 0.323 39 C C -0.690 174.368 174.990 0.113 0.000 1.270 39 C CA -0.128 58.910 59.018 0.034 0.000 1.559 39 C CB -0.115 27.623 27.740 -0.004 0.000 2.239 39 C HN 0.848 nan 8.230 nan 0.000 0.488 40 D N 3.238 123.742 120.400 0.174 0.000 2.655 40 D HA 0.217 4.856 4.640 -0.003 0.000 0.229 40 D C 0.175 176.596 176.300 0.201 0.000 1.229 40 D CA -0.323 53.809 54.000 0.219 0.000 0.807 40 D CB 1.913 42.890 40.800 0.295 0.000 1.514 40 D HN 0.736 nan 8.370 nan 0.000 0.444 41 K N 0.869 121.351 120.400 0.137 0.000 2.296 41 K HA 0.012 4.331 4.320 -0.003 0.000 0.200 41 K C 0.301 176.987 176.600 0.143 0.000 1.048 41 K CA 0.330 56.682 56.287 0.109 0.000 0.966 41 K CB 0.232 32.771 32.500 0.065 0.000 0.754 41 K HN 0.080 nan 8.250 nan 0.000 0.466 42 D N 1.791 122.284 120.400 0.154 0.000 2.295 42 D HA 0.040 4.678 4.640 -0.003 0.000 0.248 42 D C 0.345 176.722 176.300 0.127 0.000 1.154 42 D CA -0.225 53.840 54.000 0.107 0.000 0.857 42 D CB 1.277 42.107 40.800 0.050 0.000 1.117 42 D HN 0.146 nan 8.370 nan 0.000 0.468 43 E N 1.606 121.873 120.200 0.113 0.000 2.031 43 E HA -0.169 4.180 4.350 -0.003 0.000 0.193 43 E C 1.902 178.352 176.600 -0.250 0.000 0.994 43 E CA 1.443 57.877 56.400 0.056 0.000 0.800 43 E CB -0.043 29.719 29.700 0.104 0.000 0.752 43 E HN 0.633 nan 8.360 nan 0.000 0.447 44 S N 0.882 116.502 115.700 -0.133 0.000 2.359 44 S HA -0.152 4.316 4.470 -0.003 0.000 0.224 44 S C 2.244 176.726 174.600 -0.196 0.000 1.035 44 S CA 1.158 59.273 58.200 -0.141 0.000 1.018 44 S CB -1.037 62.121 63.200 -0.070 0.000 0.876 44 S HN 0.373 nan 8.310 nan 0.000 0.448 45 G N 1.573 110.264 108.800 -0.181 0.000 2.433 45 G HA2 0.103 4.061 3.960 -0.003 0.000 0.216 45 G HA3 0.103 4.061 3.960 -0.003 0.000 0.216 45 G C 1.472 176.225 174.900 -0.245 0.000 1.186 45 G CA 0.664 45.670 45.100 -0.158 0.000 0.779 45 G HN 0.647 nan 8.290 nan 0.000 0.543 46 G N -0.007 108.525 108.800 -0.446 0.000 2.422 46 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.218 46 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.218 46 G C 1.803 176.270 174.900 -0.721 0.000 1.140 46 G CA 0.915 45.660 45.100 -0.592 0.000 0.775 46 G HN 0.459 nan 8.290 nan 0.000 0.545 47 R N 0.379 120.353 120.500 -0.877 0.000 2.075 47 R HA 0.104 4.443 4.340 -0.003 0.000 0.232 47 R C 2.832 179.019 176.300 -0.188 0.000 1.126 47 R CA 1.400 57.238 56.100 -0.436 0.000 0.963 47 R CB -0.308 29.801 30.300 -0.318 0.000 0.858 47 R HN 0.256 nan 8.270 nan 0.000 0.435 48 A N 0.668 123.383 122.820 -0.174 0.000 1.933 48 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 48 A C 1.977 179.524 177.584 -0.062 0.000 1.175 48 A CA 1.080 53.063 52.037 -0.091 0.000 0.628 48 A CB -0.529 18.424 19.000 -0.078 0.000 0.814 48 A HN 0.354 nan 8.150 nan 0.000 0.444 49 L N 0.652 121.829 121.223 -0.077 0.000 2.056 49 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 49 L C 2.511 179.383 176.870 0.002 0.000 1.078 49 L CA 2.610 57.432 54.840 -0.029 0.000 0.749 49 L CB -0.602 41.443 42.059 -0.023 0.000 0.901 49 L HN 0.699 nan 8.230 nan 0.000 0.433 50 E N -1.239 118.964 120.200 0.005 0.000 2.150 50 E HA -0.301 4.047 4.350 -0.003 0.000 0.193 50 E C 2.032 178.656 176.600 0.040 0.000 0.985 50 E CA 1.260 57.693 56.400 0.055 0.000 0.814 50 E CB -0.480 29.290 29.700 0.117 0.000 0.752 50 E HN 0.717 nan 8.360 nan 0.000 0.466 51 Q N 0.804 120.613 119.800 0.016 0.000 2.079 51 Q HA -0.227 4.112 4.340 -0.003 0.000 0.200 51 Q C 2.187 178.196 176.000 0.015 0.000 0.974 51 Q CA 1.699 57.511 55.803 0.015 0.000 0.840 51 Q CB -0.020 28.718 28.738 0.002 0.000 0.898 51 Q HN 0.451 nan 8.270 nan 0.000 0.430 52 E N -0.168 120.038 120.200 0.010 0.000 2.110 52 E HA -0.095 4.253 4.350 -0.003 0.000 0.193 52 E C -0.080 176.532 176.600 0.020 0.000 0.988 52 E CA 0.543 56.951 56.400 0.012 0.000 0.804 52 E CB 0.184 29.889 29.700 0.009 0.000 0.745 52 E HN 0.298 nan 8.360 nan 0.000 0.458 53 L N 1.399 122.638 121.223 0.027 0.000 2.301 53 L HA 0.268 4.606 4.340 -0.003 0.000 0.278 53 L C -1.997 174.894 176.870 0.035 0.000 1.022 53 L CA -1.760 53.100 54.840 0.033 0.000 0.854 53 L CB 1.365 43.448 42.059 0.041 0.000 1.226 53 L HN -0.085 nan 8.230 nan 0.000 0.429 54 P HA -0.154 nan 4.420 nan 0.000 0.217 54 P C 1.486 178.799 177.300 0.021 0.000 1.148 54 P CA 0.942 64.059 63.100 0.028 0.000 0.828 54 P CB 0.282 31.995 31.700 0.022 0.000 0.783 55 G N -1.446 107.363 108.800 0.015 0.000 2.990 55 G HA2 0.261 4.219 3.960 -0.003 0.000 0.206 55 G HA3 0.261 4.219 3.960 -0.003 0.000 0.206 55 G C 0.290 175.184 174.900 -0.010 0.000 1.169 55 G CA 0.434 45.530 45.100 -0.007 0.000 0.819 55 G HN 0.484 nan 8.290 nan 0.000 0.517 56 A N -0.883 121.953 122.820 0.025 0.000 2.475 56 A HA 0.779 5.097 4.320 -0.003 0.000 0.301 56 A C -1.437 176.207 177.584 0.100 0.000 1.059 56 A CA -0.479 51.591 52.037 0.055 0.000 0.710 56 A CB 2.321 21.363 19.000 0.069 0.000 1.288 56 A HN 0.335 nan 8.150 nan 0.000 0.408 57 V N 1.493 121.492 119.914 0.141 0.000 2.686 57 V HA 0.485 4.603 4.120 -0.003 0.000 0.306 57 V C -1.394 174.827 176.094 0.212 0.000 1.065 57 V CA -0.382 62.031 62.300 0.187 0.000 0.894 57 V CB 1.831 33.807 31.823 0.255 0.000 1.004 57 V HN 0.879 nan 8.190 nan 0.000 0.424 58 F N 6.207 126.189 119.950 0.052 0.000 2.404 58 F HA 0.712 5.238 4.527 -0.002 0.000 0.354 58 F C -0.410 175.405 175.800 0.025 0.000 1.122 58 F CA -0.863 57.158 58.000 0.035 0.000 1.080 58 F CB 0.833 39.849 39.000 0.027 0.000 1.131 58 F HN 0.339 nan 8.300 nan 0.000 0.471 59 I N 7.886 128.058 120.570 -0.663 0.000 2.411 59 I HA 0.192 4.360 4.170 -0.003 0.000 0.284 59 I C -0.924 174.645 176.117 -0.914 0.000 1.012 59 I CA -1.127 59.774 61.300 -0.665 0.000 1.119 59 I CB 1.566 39.393 38.000 -0.289 0.000 1.261 59 I HN 0.468 nan 8.210 nan 0.000 0.448 60 L N 7.548 128.188 121.223 -0.971 0.000 2.513 60 L HA 0.177 4.515 4.340 -0.003 0.000 0.272 60 L C -0.394 176.333 176.870 -0.239 0.000 1.187 60 L CA 0.761 55.289 54.840 -0.519 0.000 0.895 60 L CB 0.472 42.409 42.059 -0.203 0.000 1.147 60 L HN 0.811 nan 8.230 nan 0.000 0.483 61 C N 5.233 124.459 119.300 -0.123 0.000 3.046 61 C HA 0.374 4.833 4.460 -0.003 0.000 0.388 61 C C -1.283 173.698 174.990 -0.015 0.000 1.041 61 C CA -1.002 57.973 59.018 -0.071 0.000 1.241 61 C CB 1.105 28.791 27.740 -0.089 0.000 1.638 61 C HN 0.879 nan 8.230 nan 0.000 0.539 62 D N 3.326 123.721 120.400 -0.008 0.000 2.373 62 D HA 0.286 4.924 4.640 -0.003 0.000 0.227 62 D C 1.279 177.582 176.300 0.005 0.000 1.091 62 D CA -0.117 53.888 54.000 0.009 0.000 0.840 62 D CB 1.912 42.718 40.800 0.010 0.000 1.060 62 D HN 0.779 nan 8.370 nan 0.000 0.502 63 V N 2.139 122.061 119.914 0.014 0.000 3.078 63 V HA -0.118 4.000 4.120 -0.003 0.000 0.265 63 V C 1.731 177.836 176.094 0.019 0.000 1.122 63 V CA 1.937 64.245 62.300 0.013 0.000 1.141 63 V CB -1.394 30.443 31.823 0.023 0.000 0.735 63 V HN 0.654 nan 8.190 nan 0.000 0.498 64 T N -3.205 111.362 114.554 0.022 0.000 3.088 64 T HA 0.078 4.427 4.350 -0.003 0.000 0.259 64 T C 0.877 175.587 174.700 0.016 0.000 1.122 64 T CA 0.230 62.344 62.100 0.025 0.000 1.095 64 T CB -0.208 68.675 68.868 0.025 0.000 0.930 64 T HN 0.527 nan 8.240 nan 0.000 0.508 65 Q N 1.400 121.205 119.800 0.008 0.000 2.368 65 Q HA 0.317 4.655 4.340 -0.003 0.000 0.256 65 Q C 0.740 176.737 176.000 -0.005 0.000 0.980 65 Q CA -0.218 55.586 55.803 0.001 0.000 0.887 65 Q CB 1.942 30.679 28.738 -0.003 0.000 1.221 65 Q HN 0.496 nan 8.270 nan 0.000 0.458 66 E N 2.508 122.706 120.200 -0.004 0.000 2.118 66 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 66 E C 0.145 176.733 176.600 -0.019 0.000 0.992 66 E CA 1.183 57.576 56.400 -0.012 0.000 0.804 66 E CB 0.572 30.266 29.700 -0.009 0.000 0.741 66 E HN 0.522 nan 8.360 nan 0.000 0.458 67 D N 0.744 121.134 120.400 -0.017 0.000 2.144 67 D HA -0.148 4.490 4.640 -0.003 0.000 0.199 67 D C 1.512 177.795 176.300 -0.028 0.000 0.984 67 D CA 0.960 54.948 54.000 -0.021 0.000 0.834 67 D CB -0.321 40.468 40.800 -0.018 0.000 0.955 67 D HN 0.194 nan 8.370 nan 0.000 0.465 68 D N -0.105 120.278 120.400 -0.028 0.000 2.123 68 D HA -0.109 4.529 4.640 -0.003 0.000 0.196 68 D C 2.271 178.546 176.300 -0.042 0.000 0.992 68 D CA 0.532 54.510 54.000 -0.037 0.000 0.833 68 D CB -0.271 40.511 40.800 -0.031 0.000 0.954 68 D HN 0.097 nan 8.370 nan 0.000 0.455 69 V N 0.586 120.479 119.914 -0.034 0.000 2.358 69 V HA -0.195 3.924 4.120 -0.003 0.000 0.246 69 V C 2.386 178.459 176.094 -0.036 0.000 1.047 69 V CA 1.363 63.642 62.300 -0.036 0.000 1.035 69 V CB -0.418 31.385 31.823 -0.034 0.000 0.658 69 V HN 0.128 nan 8.190 nan 0.000 0.452 70 K N 0.058 120.439 120.400 -0.032 0.000 2.032 70 K HA -0.191 4.128 4.320 -0.003 0.000 0.209 70 K C 2.246 178.828 176.600 -0.031 0.000 1.048 70 K CA 2.047 58.319 56.287 -0.024 0.000 0.927 70 K CB -0.307 32.180 32.500 -0.022 0.000 0.712 70 K HN 0.529 nan 8.250 nan 0.000 0.441 71 T N 1.868 116.397 114.554 -0.042 0.000 2.708 71 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 71 T C 1.675 176.329 174.700 -0.076 0.000 1.037 71 T CA 1.262 63.328 62.100 -0.058 0.000 1.146 71 T CB -0.264 68.567 68.868 -0.061 0.000 0.865 71 T HN 0.169 nan 8.240 nan 0.000 0.435 72 L N 1.568 122.747 121.223 -0.074 0.000 1.990 72 L HA -0.109 4.229 4.340 -0.003 0.000 0.213 72 L C 2.423 179.241 176.870 -0.086 0.000 1.072 72 L CA 1.720 56.509 54.840 -0.085 0.000 0.755 72 L CB -0.894 41.122 42.059 -0.072 0.000 0.889 72 L HN 0.088 nan 8.230 nan 0.000 0.432 73 V N -0.039 119.836 119.914 -0.065 0.000 2.295 73 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 73 V C 2.799 178.811 176.094 -0.137 0.000 1.049 73 V CA 1.869 64.126 62.300 -0.072 0.000 1.024 73 V CB -1.018 30.813 31.823 0.013 0.000 0.648 73 V HN 0.786 nan 8.190 nan 0.000 0.447 74 S N -0.613 115.032 115.700 -0.093 0.000 2.382 74 S HA -0.211 4.258 4.470 -0.003 0.000 0.228 74 S C 1.860 176.367 174.600 -0.155 0.000 1.027 74 S CA 1.337 59.471 58.200 -0.109 0.000 0.991 74 S CB -0.392 62.774 63.200 -0.057 0.000 0.823 74 S HN 0.587 nan 8.310 nan 0.000 0.469 75 E N 1.296 121.406 120.200 -0.150 0.000 2.107 75 E HA -0.045 4.303 4.350 -0.003 0.000 0.191 75 E C 2.252 178.699 176.600 -0.255 0.000 0.982 75 E CA 1.457 57.746 56.400 -0.185 0.000 0.809 75 E CB -0.821 28.781 29.700 -0.163 0.000 0.756 75 E HN 0.655 nan 8.360 nan 0.000 0.459 76 T N 2.036 116.462 114.554 -0.213 0.000 2.708 76 T HA -0.114 4.235 4.350 -0.003 0.000 0.266 76 T C 1.947 176.508 174.700 -0.232 0.000 1.037 76 T CA 0.817 62.804 62.100 -0.189 0.000 1.146 76 T CB -0.050 68.764 68.868 -0.089 0.000 0.865 76 T HN 0.060 nan 8.240 nan 0.000 0.435 77 I N 1.190 121.583 120.570 -0.295 0.000 2.226 77 I HA -0.083 4.085 4.170 -0.003 0.000 0.245 77 I C 2.603 178.582 176.117 -0.231 0.000 1.100 77 I CA 1.272 62.374 61.300 -0.329 0.000 1.374 77 I CB -0.991 36.674 38.000 -0.558 0.000 1.057 77 I HN 0.222 nan 8.210 nan 0.000 0.413 78 R N 1.075 121.437 120.500 -0.229 0.000 2.073 78 R HA -0.192 4.147 4.340 -0.003 0.000 0.234 78 R C 2.673 178.825 176.300 -0.245 0.000 1.134 78 R CA 2.227 58.211 56.100 -0.193 0.000 0.952 78 R CB -0.140 30.057 30.300 -0.171 0.000 0.850 78 R HN 0.310 nan 8.270 nan 0.000 0.433 79 R N -0.335 119.914 120.500 -0.418 0.000 2.090 79 R HA -0.050 4.288 4.340 -0.003 0.000 0.228 79 R C 1.682 177.618 176.300 -0.606 0.000 1.110 79 R CA 1.745 57.440 56.100 -0.674 0.000 0.973 79 R CB -0.826 28.753 30.300 -1.201 0.000 0.869 79 R HN 0.355 nan 8.270 nan 0.000 0.440 80 F N -1.890 118.013 119.950 -0.078 0.000 2.746 80 F HA 0.455 4.981 4.527 -0.003 0.000 0.320 80 F C 1.866 177.619 175.800 -0.078 0.000 1.097 80 F CA -0.556 57.401 58.000 -0.071 0.000 1.195 80 F CB 0.542 39.499 39.000 -0.072 0.000 1.056 80 F HN 0.374 nan 8.300 nan 0.000 0.562 81 G N 1.565 110.376 108.800 0.018 0.000 2.184 81 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.264 81 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.264 81 G C 0.433 175.321 174.900 -0.020 0.000 0.975 81 G CA 0.506 45.598 45.100 -0.014 0.000 0.642 81 G HN 0.606 nan 8.290 nan 0.000 0.536 82 R N -2.027 118.462 120.500 -0.017 0.000 2.712 82 R HA 0.782 5.120 4.340 -0.003 0.000 0.272 82 R C -2.191 174.091 176.300 -0.030 0.000 1.032 82 R CA -1.167 54.922 56.100 -0.018 0.000 0.874 82 R CB 1.033 31.336 30.300 0.005 0.000 1.256 82 R HN 0.775 nan 8.270 nan 0.000 0.468 83 L N 1.420 122.637 121.223 -0.009 0.000 2.476 83 L HA 0.446 4.784 4.340 -0.003 0.000 0.269 83 L C -0.897 175.989 176.870 0.027 0.000 0.965 83 L CA -0.042 54.797 54.840 -0.001 0.000 0.845 83 L CB 2.222 44.276 42.059 -0.008 0.000 1.259 83 L HN 0.876 nan 8.230 nan 0.000 0.403 84 D N 2.400 122.805 120.400 0.007 0.000 2.431 84 D HA 0.152 4.790 4.640 -0.003 0.000 0.227 84 D C -0.321 176.030 176.300 0.085 0.000 1.030 84 D CA 0.477 54.496 54.000 0.032 0.000 0.897 84 D CB 1.058 41.836 40.800 -0.037 0.000 1.058 84 D HN 0.414 nan 8.370 nan 0.000 0.500 85 C N 1.329 120.660 119.300 0.052 0.000 2.701 85 C HA 0.482 4.940 4.460 -0.003 0.000 0.336 85 C C -1.199 173.765 174.990 -0.044 0.000 1.123 85 C CA -0.459 58.581 59.018 0.036 0.000 1.326 85 C CB 0.911 28.699 27.740 0.080 0.000 1.833 85 C HN -0.103 nan 8.230 nan 0.000 0.473 86 V N 6.318 126.218 119.914 -0.024 0.000 2.384 86 V HA 0.473 4.592 4.120 -0.003 0.000 0.287 86 V C -0.226 175.848 176.094 -0.032 0.000 1.020 86 V CA -0.365 61.914 62.300 -0.035 0.000 0.850 86 V CB 1.736 33.555 31.823 -0.006 0.000 0.987 86 V HN 0.699 nan 8.190 nan 0.000 0.436 87 V N 5.443 125.324 119.914 -0.056 0.000 2.311 87 V HA 0.350 4.469 4.120 -0.003 0.000 0.275 87 V C 0.238 176.338 176.094 0.010 0.000 1.022 87 V CA -0.759 61.533 62.300 -0.014 0.000 0.830 87 V CB 1.201 33.010 31.823 -0.023 0.000 1.012 87 V HN 0.804 nan 8.190 nan 0.000 0.452 88 N N 4.255 122.971 118.700 0.027 0.000 2.663 88 N HA 0.076 4.815 4.740 -0.003 0.000 0.250 88 N C 0.763 176.303 175.510 0.050 0.000 1.129 88 N CA 0.085 53.156 53.050 0.035 0.000 0.995 88 N CB 0.678 39.186 38.487 0.036 0.000 1.324 88 N HN 0.751 nan 8.380 nan 0.000 0.512 89 N N 1.044 119.778 118.700 0.056 0.000 2.294 89 N HA 0.047 4.785 4.740 -0.003 0.000 0.186 89 N C 0.185 175.743 175.510 0.079 0.000 1.107 89 N CA -0.290 52.803 53.050 0.071 0.000 0.884 89 N CB 0.383 38.915 38.487 0.076 0.000 1.030 89 N HN 0.363 nan 8.380 nan 0.000 0.482 90 A N -0.130 122.734 122.820 0.072 0.000 2.561 90 A HA 0.509 4.827 4.320 -0.003 0.000 0.234 90 A C 0.741 178.382 177.584 0.095 0.000 1.055 90 A CA 0.779 52.865 52.037 0.082 0.000 0.756 90 A CB -0.588 18.453 19.000 0.068 0.000 0.986 90 A HN 0.557 nan 8.150 nan 0.000 0.505 91 G N -0.066 108.807 108.800 0.122 0.000 2.347 91 G HA2 0.483 4.442 3.960 -0.003 0.000 0.303 91 G HA3 0.483 4.442 3.960 -0.003 0.000 0.303 91 G C -1.443 173.590 174.900 0.223 0.000 1.481 91 G CA -0.386 44.807 45.100 0.157 0.000 0.914 91 G HN 1.544 nan 8.290 nan 0.000 0.638 92 H N -0.120 119.040 119.070 0.150 0.000 2.759 92 H HA 0.652 5.206 4.556 -0.003 0.000 0.354 92 H C -1.143 174.299 175.328 0.189 0.000 1.074 92 H CA -0.695 55.435 56.048 0.135 0.000 1.226 92 H CB 1.671 31.484 29.762 0.085 0.000 1.648 92 H HN 0.584 nan 8.280 nan 0.000 0.529 93 H N 6.474 125.224 119.070 -0.534 0.000 2.594 93 H HA 0.286 4.841 4.556 -0.002 0.000 0.304 93 H C -2.496 172.403 175.328 -0.716 0.000 1.068 93 H CA -2.205 53.450 56.048 -0.654 0.000 1.308 93 H CB 1.066 30.356 29.762 -0.787 0.000 1.409 93 H HN 0.578 nan 8.280 nan 0.000 0.460 94 P HA 0.193 nan 4.420 nan 0.000 0.276 94 P C -2.643 174.674 177.300 0.028 0.000 1.252 94 P CA -1.532 61.604 63.100 0.059 0.000 0.802 94 P CB -0.025 31.745 31.700 0.118 0.000 1.035 95 P HA 0.213 nan 4.420 nan 0.000 0.271 95 P C -2.499 174.774 177.300 -0.045 0.000 1.233 95 P CA -1.468 61.595 63.100 -0.063 0.000 0.789 95 P CB -1.371 30.302 31.700 -0.046 0.000 0.951 96 P HA 0.153 nan 4.420 nan 0.000 0.264 96 P C -0.810 176.470 177.300 -0.032 0.000 1.193 96 P CA 0.575 63.643 63.100 -0.053 0.000 0.763 96 P CB 0.209 31.862 31.700 -0.079 0.000 0.810 97 Q N 1.672 121.460 119.800 -0.021 0.000 2.271 97 Q HA 0.387 4.725 4.340 -0.003 0.000 0.268 97 Q C -0.523 175.467 176.000 -0.016 0.000 1.021 97 Q CA -0.699 55.094 55.803 -0.018 0.000 0.802 97 Q CB 2.568 31.295 28.738 -0.019 0.000 1.282 97 Q HN 0.274 nan 8.270 nan 0.000 0.431 98 R N 2.333 122.827 120.500 -0.011 0.000 2.643 98 R HA 0.083 4.421 4.340 -0.003 0.000 0.270 98 R C -1.558 174.738 176.300 -0.006 0.000 1.061 98 R CA -1.351 54.745 56.100 -0.006 0.000 1.107 98 R CB 0.371 30.670 30.300 -0.002 0.000 0.999 98 R HN 0.393 nan 8.270 nan 0.000 0.460 99 P HA -0.202 nan 4.420 nan 0.000 0.216 99 P C 0.128 177.434 177.300 0.011 0.000 1.153 99 P CA 1.446 64.547 63.100 0.001 0.000 0.858 99 P CB 0.242 31.949 31.700 0.010 0.000 0.789 100 E N -0.024 120.183 120.200 0.011 0.000 2.204 100 E HA -0.191 4.158 4.350 -0.003 0.000 0.195 100 E C 1.499 178.107 176.600 0.013 0.000 0.990 100 E CA 1.113 57.521 56.400 0.014 0.000 0.821 100 E CB -0.851 28.856 29.700 0.011 0.000 0.750 100 E HN 0.585 nan 8.360 nan 0.000 0.477 101 E N 0.751 120.956 120.200 0.008 0.000 2.481 101 E HA 0.030 4.378 4.350 -0.003 0.000 0.198 101 E C 0.259 176.863 176.600 0.007 0.000 1.027 101 E CA 0.210 56.614 56.400 0.007 0.000 0.900 101 E CB 0.020 29.721 29.700 0.002 0.000 0.993 101 E HN 0.179 nan 8.360 nan 0.000 0.482 102 T N 0.387 114.945 114.554 0.006 0.000 2.882 102 T HA 0.371 4.719 4.350 -0.003 0.000 0.287 102 T C 0.362 175.085 174.700 0.038 0.000 1.014 102 T CA -0.472 61.634 62.100 0.009 0.000 1.049 102 T CB 1.661 70.518 68.868 -0.019 0.000 1.001 102 T HN 0.126 nan 8.240 nan 0.000 0.525 103 S N 0.189 115.923 115.700 0.058 0.000 2.599 103 S HA 0.713 5.181 4.470 -0.003 0.000 0.294 103 S C 1.317 175.997 174.600 0.134 0.000 1.094 103 S CA -0.581 57.665 58.200 0.077 0.000 0.931 103 S CB 1.407 64.640 63.200 0.055 0.000 1.093 103 S HN 1.098 nan 8.310 nan 0.000 0.488 104 A N 1.029 123.920 122.820 0.118 0.000 1.898 104 A HA 0.087 4.406 4.320 -0.003 0.000 0.216 104 A C 2.519 180.170 177.584 0.112 0.000 1.181 104 A CA 2.179 54.290 52.037 0.123 0.000 0.620 104 A CB -1.858 17.172 19.000 0.049 0.000 0.819 104 A HN 1.285 nan 8.150 nan 0.000 0.442 105 Q N -1.042 118.803 119.800 0.076 0.000 2.061 105 Q HA -0.025 4.314 4.340 -0.003 0.000 0.204 105 Q C 2.450 178.500 176.000 0.084 0.000 0.984 105 Q CA 2.383 58.222 55.803 0.060 0.000 0.846 105 Q CB -1.845 26.916 28.738 0.038 0.000 0.902 105 Q HN 0.864 nan 8.270 nan 0.000 0.421 106 G N -0.848 108.008 108.800 0.093 0.000 2.440 106 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.218 106 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.218 106 G C 1.497 176.487 174.900 0.151 0.000 1.154 106 G CA 0.931 46.085 45.100 0.090 0.000 0.767 106 G HN 0.610 nan 8.290 nan 0.000 0.552 107 F N 1.064 121.022 119.950 0.014 0.000 2.102 107 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 107 F C 3.126 178.929 175.800 0.006 0.000 1.105 107 F CA 1.109 59.116 58.000 0.011 0.000 1.239 107 F CB 0.091 39.095 39.000 0.006 0.000 0.991 107 F HN 0.027 nan 8.300 nan 0.000 0.474 108 R N -0.015 120.612 120.500 0.213 0.000 2.083 108 R HA -0.251 4.087 4.340 -0.003 0.000 0.237 108 R C 2.225 178.581 176.300 0.092 0.000 1.137 108 R CA 1.907 58.055 56.100 0.081 0.000 0.951 108 R CB -0.738 29.577 30.300 0.024 0.000 0.851 108 R HN 0.433 nan 8.270 nan 0.000 0.434 109 Q N 0.465 120.319 119.800 0.091 0.000 2.061 109 Q HA -0.205 4.134 4.340 -0.003 0.000 0.204 109 Q C 2.082 178.129 176.000 0.079 0.000 0.984 109 Q CA 1.457 57.298 55.803 0.063 0.000 0.846 109 Q CB -0.051 28.713 28.738 0.044 0.000 0.902 109 Q HN 0.178 nan 8.270 nan 0.000 0.421 110 L N 0.160 121.453 121.223 0.118 0.000 2.093 110 L HA -0.141 4.198 4.340 -0.003 0.000 0.208 110 L C 1.993 178.940 176.870 0.128 0.000 1.085 110 L CA 1.355 56.270 54.840 0.126 0.000 0.755 110 L CB -0.280 41.852 42.059 0.122 0.000 0.904 110 L HN 0.261 nan 8.230 nan 0.000 0.435 111 L N -0.934 120.385 121.223 0.160 0.000 2.083 111 L HA -0.187 4.152 4.340 -0.003 0.000 0.209 111 L C 2.576 179.488 176.870 0.069 0.000 1.083 111 L CA 0.950 55.857 54.840 0.110 0.000 0.752 111 L CB -0.654 41.454 42.059 0.081 0.000 0.899 111 L HN 0.250 nan 8.230 nan 0.000 0.433 112 E N 0.228 120.466 120.200 0.064 0.000 2.038 112 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 112 E C 2.344 178.979 176.600 0.059 0.000 1.000 112 E CA 1.328 57.760 56.400 0.054 0.000 0.803 112 E CB -0.454 29.271 29.700 0.042 0.000 0.750 112 E HN 0.472 nan 8.360 nan 0.000 0.448 113 L N 0.847 122.108 121.223 0.064 0.000 2.046 113 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 113 L C 1.861 178.779 176.870 0.080 0.000 1.077 113 L CA 1.155 56.038 54.840 0.071 0.000 0.747 113 L CB -0.291 41.819 42.059 0.084 0.000 0.896 113 L HN 0.068 nan 8.230 nan 0.000 0.432 114 N N -1.436 117.309 118.700 0.074 0.000 2.414 114 N HA 0.019 4.758 4.740 -0.003 0.000 0.177 114 N C 1.343 176.874 175.510 0.036 0.000 1.062 114 N CA 0.463 53.544 53.050 0.052 0.000 0.890 114 N CB 0.583 39.076 38.487 0.010 0.000 1.070 114 N HN 0.123 nan 8.380 nan 0.000 0.454 115 L N -0.646 120.604 121.223 0.046 0.000 2.588 115 L HA 0.386 4.725 4.340 -0.003 0.000 0.194 115 L C 1.299 178.219 176.870 0.083 0.000 1.070 115 L CA 0.843 55.711 54.840 0.046 0.000 0.852 115 L CB -0.321 41.753 42.059 0.026 0.000 1.199 115 L HN -0.088 nan 8.230 nan 0.000 0.486 116 L N -0.050 121.225 121.223 0.087 0.000 2.313 116 L HA 0.129 4.467 4.340 -0.003 0.000 0.214 116 L C 2.354 179.315 176.870 0.151 0.000 1.119 116 L CA 0.951 55.877 54.840 0.144 0.000 0.809 116 L CB -0.925 41.197 42.059 0.106 0.000 0.933 116 L HN 0.435 nan 8.230 nan 0.000 0.449 117 G N -0.577 108.278 108.800 0.092 0.000 2.421 117 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.216 117 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.216 117 G C 1.594 176.526 174.900 0.053 0.000 1.171 117 G CA 1.269 46.406 45.100 0.062 0.000 0.775 117 G HN 0.231 nan 8.290 nan 0.000 0.543 118 T N 0.020 114.616 114.554 0.070 0.000 2.684 118 T HA -0.206 4.143 4.350 -0.003 0.000 0.267 118 T C 1.970 176.717 174.700 0.078 0.000 1.036 118 T CA 1.524 63.663 62.100 0.064 0.000 1.148 118 T CB -0.350 68.558 68.868 0.068 0.000 0.863 118 T HN 0.397 nan 8.240 nan 0.000 0.436 119 Y N 1.804 122.106 120.300 0.004 0.000 2.181 119 Y HA -0.169 4.379 4.550 -0.003 0.000 0.288 119 Y C 2.551 178.451 175.900 -0.001 0.000 1.146 119 Y CA 1.602 59.702 58.100 0.000 0.000 1.164 119 Y CB -0.896 37.562 38.460 -0.003 0.000 0.982 119 Y HN 0.087 nan 8.280 nan 0.000 0.515 120 T N 1.151 115.569 114.554 -0.226 0.000 2.770 120 T HA -0.144 4.205 4.350 -0.003 0.000 0.263 120 T C 1.804 176.374 174.700 -0.216 0.000 1.039 120 T CA 1.430 63.340 62.100 -0.316 0.000 1.142 120 T CB -0.645 68.160 68.868 -0.104 0.000 0.868 120 T HN 0.330 nan 8.240 nan 0.000 0.435 121 L N 1.156 122.314 121.223 -0.108 0.000 2.017 121 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 121 L C 2.465 179.289 176.870 -0.077 0.000 1.073 121 L CA 1.927 56.725 54.840 -0.069 0.000 0.745 121 L CB -1.251 40.790 42.059 -0.031 0.000 0.894 121 L HN 0.203 nan 8.230 nan 0.000 0.432 122 T N -0.557 113.948 114.554 -0.082 0.000 2.684 122 T HA -0.257 4.091 4.350 -0.003 0.000 0.267 122 T C 1.853 176.490 174.700 -0.105 0.000 1.036 122 T CA 1.816 63.879 62.100 -0.062 0.000 1.148 122 T CB -0.257 68.597 68.868 -0.023 0.000 0.863 122 T HN 0.295 nan 8.240 nan 0.000 0.436 123 K N 0.954 121.224 120.400 -0.216 0.000 2.044 123 K HA -0.038 4.280 4.320 -0.003 0.000 0.210 123 K C 2.113 178.617 176.600 -0.161 0.000 1.049 123 K CA 1.344 57.486 56.287 -0.241 0.000 0.927 123 K CB -0.478 31.743 32.500 -0.465 0.000 0.713 123 K HN 0.280 nan 8.250 nan 0.000 0.443 124 L N -0.197 120.944 121.223 -0.137 0.000 2.156 124 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 124 L C 2.448 179.322 176.870 0.008 0.000 1.095 124 L CA 0.961 55.761 54.840 -0.067 0.000 0.770 124 L CB -0.406 41.625 42.059 -0.046 0.000 0.914 124 L HN 0.317 nan 8.230 nan 0.000 0.439 125 A N -0.259 122.571 122.820 0.018 0.000 2.016 125 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 125 A C 2.234 179.854 177.584 0.060 0.000 1.162 125 A CA 0.654 52.752 52.037 0.101 0.000 0.662 125 A CB -0.389 18.642 19.000 0.052 0.000 0.812 125 A HN 0.304 nan 8.150 nan 0.000 0.450 126 L N -0.295 120.907 121.223 -0.035 0.000 2.042 126 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 126 L C -0.509 176.286 176.870 -0.124 0.000 1.076 126 L CA 1.612 56.411 54.840 -0.068 0.000 0.749 126 L CB -1.308 40.694 42.059 -0.095 0.000 0.893 126 L HN 0.248 nan 8.230 nan 0.000 0.432 127 P HA -0.199 nan 4.420 nan 0.000 0.216 127 P C 1.058 178.170 177.300 -0.314 0.000 1.150 127 P CA 1.624 64.517 63.100 -0.345 0.000 0.837 127 P CB -0.046 31.337 31.700 -0.529 0.000 0.786 128 Y N -1.345 118.928 120.300 -0.045 0.000 2.314 128 Y HA 0.004 4.553 4.550 -0.002 0.000 0.294 128 Y C 2.312 178.202 175.900 -0.017 0.000 1.119 128 Y CA 0.301 58.385 58.100 -0.028 0.000 1.179 128 Y CB -0.888 37.557 38.460 -0.025 0.000 1.025 128 Y HN -0.190 nan 8.280 nan 0.000 0.541 129 L N -0.225 121.068 121.223 0.118 0.000 2.131 129 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 129 L C 2.402 179.303 176.870 0.051 0.000 1.092 129 L CA 1.294 56.178 54.840 0.074 0.000 0.759 129 L CB -0.446 41.645 42.059 0.052 0.000 0.903 129 L HN 0.188 nan 8.230 nan 0.000 0.435 130 R N -0.257 120.250 120.500 0.012 0.000 2.081 130 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 130 R C 2.599 178.921 176.300 0.037 0.000 1.131 130 R CA 1.510 57.620 56.100 0.015 0.000 0.960 130 R CB -0.353 29.905 30.300 -0.071 0.000 0.856 130 R HN 0.082 nan 8.270 nan 0.000 0.436 131 K N 0.863 121.280 120.400 0.029 0.000 2.063 131 K HA -0.109 4.210 4.320 -0.003 0.000 0.208 131 K C 1.944 178.577 176.600 0.055 0.000 1.048 131 K CA 1.916 58.230 56.287 0.045 0.000 0.928 131 K CB -0.362 32.177 32.500 0.065 0.000 0.713 131 K HN 0.515 nan 8.250 nan 0.000 0.442 132 S N -0.233 115.504 115.700 0.063 0.000 2.575 132 S HA 0.057 4.526 4.470 -0.003 0.000 0.215 132 S C 0.172 174.804 174.600 0.054 0.000 0.966 132 S CA 0.157 58.389 58.200 0.052 0.000 0.911 132 S CB -0.047 63.182 63.200 0.049 0.000 0.780 132 S HN 0.527 nan 8.310 nan 0.000 0.514 133 Q N 0.482 120.320 119.800 0.062 0.000 2.451 133 Q HA -0.129 4.209 4.340 -0.003 0.000 0.305 133 Q C 0.573 176.618 176.000 0.075 0.000 1.345 133 Q CA 0.854 56.699 55.803 0.070 0.000 0.854 133 Q CB -2.563 26.215 28.738 0.065 0.000 1.162 133 Q HN 0.736 nan 8.270 nan 0.000 0.440 134 G N 1.105 109.950 108.800 0.075 0.000 2.516 134 G HA2 0.436 4.395 3.960 -0.003 0.000 0.276 134 G HA3 0.436 4.395 3.960 -0.003 0.000 0.276 134 G C 0.274 175.223 174.900 0.082 0.000 1.390 134 G CA 0.167 45.319 45.100 0.086 0.000 1.050 134 G HN 0.540 nan 8.290 nan 0.000 0.519 135 N N -3.542 115.209 118.700 0.085 0.000 2.610 135 N HA 0.532 5.270 4.740 -0.003 0.000 0.264 135 N C -1.677 173.864 175.510 0.052 0.000 1.348 135 N CA -0.882 52.206 53.050 0.064 0.000 0.819 135 N CB 2.313 40.836 38.487 0.060 0.000 1.521 135 N HN 0.382 nan 8.380 nan 0.000 0.497 136 V N 0.885 120.822 119.914 0.039 0.000 2.448 136 V HA 0.496 4.614 4.120 -0.003 0.000 0.295 136 V C -0.585 175.529 176.094 0.033 0.000 1.025 136 V CA -0.562 61.757 62.300 0.032 0.000 0.859 136 V CB 1.116 32.956 31.823 0.029 0.000 0.988 136 V HN 0.638 nan 8.190 nan 0.000 0.431 137 I N 4.944 125.537 120.570 0.038 0.000 2.410 137 I HA 0.437 4.606 4.170 -0.003 0.000 0.286 137 I C -0.513 175.633 176.117 0.047 0.000 1.009 137 I CA -0.456 60.873 61.300 0.049 0.000 1.111 137 I CB 1.569 39.617 38.000 0.080 0.000 1.262 137 I HN 0.537 nan 8.210 nan 0.000 0.443 138 N N 7.112 125.838 118.700 0.044 0.000 2.438 138 N HA 0.396 5.135 4.740 -0.003 0.000 0.282 138 N C -0.548 174.993 175.510 0.051 0.000 1.037 138 N CA -0.536 52.540 53.050 0.044 0.000 0.942 138 N CB 2.263 40.772 38.487 0.037 0.000 1.136 138 N HN 0.365 nan 8.380 nan 0.000 0.481 139 I N 1.332 121.936 120.570 0.058 0.000 2.281 139 I HA 0.120 4.288 4.170 -0.003 0.000 0.293 139 I C 1.324 177.476 176.117 0.057 0.000 1.085 139 I CA 0.165 61.506 61.300 0.068 0.000 1.257 139 I CB -0.222 37.828 38.000 0.083 0.000 1.430 139 I HN 0.394 nan 8.210 nan 0.000 0.489 140 S N 4.465 120.193 115.700 0.048 0.000 2.389 140 S HA 0.549 5.018 4.470 -0.003 0.000 0.230 140 S C 0.236 174.869 174.600 0.054 0.000 1.197 140 S CA -0.180 58.034 58.200 0.024 0.000 1.092 140 S CB 0.997 64.204 63.200 0.011 0.000 1.050 140 S HN 0.664 nan 8.310 nan 0.000 0.466 141 S N -0.780 114.949 115.700 0.049 0.000 2.537 141 S HA 0.368 4.836 4.470 -0.003 0.000 0.271 141 S C 0.085 174.740 174.600 0.091 0.000 1.148 141 S CA -0.565 57.702 58.200 0.113 0.000 0.868 141 S CB 1.064 64.394 63.200 0.217 0.000 1.115 141 S HN 0.597 nan 8.310 nan 0.000 0.461 142 L N 5.351 126.637 121.223 0.106 0.000 2.089 142 L HA -0.082 4.257 4.340 -0.003 0.000 0.213 142 L C 2.363 179.286 176.870 0.090 0.000 1.079 142 L CA 3.042 57.935 54.840 0.087 0.000 0.758 142 L CB -0.820 41.293 42.059 0.089 0.000 0.891 142 L HN 0.859 nan 8.230 nan 0.000 0.433 143 V N -2.738 117.255 119.914 0.132 0.000 2.759 143 V HA -0.014 4.105 4.120 -0.003 0.000 0.256 143 V C 2.357 178.496 176.094 0.074 0.000 1.080 143 V CA 1.433 63.812 62.300 0.131 0.000 1.101 143 V CB -1.940 30.018 31.823 0.224 0.000 0.698 143 V HN 0.434 nan 8.190 nan 0.000 0.477 144 G N -0.035 108.787 108.800 0.037 0.000 2.432 144 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.219 144 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.219 144 G C 1.610 176.518 174.900 0.014 0.000 1.135 144 G CA 1.114 46.212 45.100 -0.003 0.000 0.767 144 G HN 0.881 nan 8.290 nan 0.000 0.550 145 A N 0.642 123.478 122.820 0.027 0.000 1.911 145 A HA 0.319 4.638 4.320 -0.003 0.000 0.212 145 A C 2.232 179.833 177.584 0.029 0.000 1.189 145 A CA 1.206 53.259 52.037 0.025 0.000 0.639 145 A CB -0.113 18.903 19.000 0.027 0.000 0.839 145 A HN 0.716 nan 8.150 nan 0.000 0.449 146 I N -4.849 115.744 120.570 0.039 0.000 4.139 146 I HA 0.551 4.719 4.170 -0.003 0.000 0.335 146 I C 0.830 176.975 176.117 0.047 0.000 1.327 146 I CA 0.222 61.546 61.300 0.040 0.000 1.112 146 I CB 0.203 38.228 38.000 0.042 0.000 1.058 146 I HN 0.435 nan 8.210 nan 0.000 0.396 147 G N 1.776 110.608 108.800 0.053 0.000 2.781 147 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.683 147 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.683 147 G C -0.955 173.992 174.900 0.078 0.000 1.390 147 G CA -0.022 45.113 45.100 0.059 0.000 0.850 147 G HN 0.758 nan 8.290 nan 0.000 0.557 148 Q N -0.799 119.049 119.800 0.081 0.000 2.391 148 Q HA 0.642 4.981 4.340 -0.003 0.000 0.279 148 Q C -0.016 176.023 176.000 0.066 0.000 1.028 148 Q CA -0.281 55.576 55.803 0.090 0.000 0.836 148 Q CB 1.828 30.650 28.738 0.140 0.000 1.414 148 Q HN 2.108 nan 8.270 nan 0.000 0.397 149 A N 2.393 125.244 122.820 0.053 0.000 2.425 149 A HA 0.229 4.548 4.320 -0.003 0.000 0.249 149 A C -0.146 177.455 177.584 0.028 0.000 1.084 149 A CA 0.424 52.482 52.037 0.035 0.000 0.781 149 A CB 0.242 19.259 19.000 0.028 0.000 1.019 149 A HN 0.945 nan 8.150 nan 0.000 0.490 150 Q N -1.077 118.732 119.800 0.015 0.000 2.468 150 Q HA -0.241 4.098 4.340 -0.003 0.000 0.289 150 Q C 0.248 176.254 176.000 0.011 0.000 1.299 150 Q CA 0.789 56.594 55.803 0.004 0.000 0.838 150 Q CB -2.004 26.730 28.738 -0.007 0.000 1.195 150 Q HN 1.607 nan 8.270 nan 0.000 0.456 151 A N -0.945 121.884 122.820 0.015 0.000 2.958 151 A HA 0.391 4.710 4.320 -0.003 0.000 0.214 151 A C 0.777 178.344 177.584 -0.028 0.000 0.902 151 A CA -0.006 52.041 52.037 0.018 0.000 1.136 151 A CB 0.443 19.504 19.000 0.102 0.000 1.250 151 A HN 0.138 nan 8.150 nan 0.000 0.497 152 V N 0.926 120.793 119.914 -0.078 0.000 2.231 152 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 152 V C -0.045 175.871 176.094 -0.296 0.000 1.054 152 V CA 3.061 65.286 62.300 -0.125 0.000 1.015 152 V CB -0.971 30.794 31.823 -0.096 0.000 0.638 152 V HN 0.468 nan 8.190 nan 0.000 0.444 153 P HA -0.221 nan 4.420 nan 0.000 0.214 153 P C 1.592 178.639 177.300 -0.422 0.000 1.163 153 P CA 1.767 64.280 63.100 -0.979 0.000 0.889 153 P CB -0.181 31.012 31.700 -0.846 0.000 0.790 154 Y N 0.164 120.259 120.300 -0.341 0.000 2.145 154 Y HA -0.212 4.337 4.550 -0.002 0.000 0.286 154 Y C 2.115 177.899 175.900 -0.193 0.000 1.145 154 Y CA 1.365 59.287 58.100 -0.296 0.000 1.148 154 Y CB -1.011 37.133 38.460 -0.527 0.000 0.981 154 Y HN -0.293 nan 8.280 nan 0.000 0.507 155 V N 0.439 120.292 119.914 -0.103 0.000 2.343 155 V HA -0.353 3.765 4.120 -0.003 0.000 0.247 155 V C 2.678 178.703 176.094 -0.113 0.000 1.051 155 V CA 1.837 64.083 62.300 -0.091 0.000 1.036 155 V CB -1.586 30.245 31.823 0.014 0.000 0.654 155 V HN 0.587 nan 8.190 nan 0.000 0.451 156 A N 0.775 123.554 122.820 -0.069 0.000 1.883 156 A HA -0.273 4.046 4.320 -0.003 0.000 0.217 156 A C 2.529 180.121 177.584 0.013 0.000 1.186 156 A CA 2.826 54.889 52.037 0.044 0.000 0.624 156 A CB -1.174 17.981 19.000 0.259 0.000 0.822 156 A HN 0.655 nan 8.150 nan 0.000 0.444 157 T N -2.510 112.016 114.554 -0.046 0.000 2.833 157 T HA -0.136 4.212 4.350 -0.003 0.000 0.269 157 T C 1.770 176.380 174.700 -0.150 0.000 1.054 157 T CA 1.553 63.611 62.100 -0.072 0.000 1.135 157 T CB -0.194 68.608 68.868 -0.110 0.000 0.869 157 T HN 0.306 nan 8.240 nan 0.000 0.466 158 K N 1.161 121.401 120.400 -0.265 0.000 2.167 158 K HA 0.212 4.530 4.320 -0.003 0.000 0.203 158 K C 2.678 179.217 176.600 -0.102 0.000 1.052 158 K CA 1.132 57.285 56.287 -0.223 0.000 0.956 158 K CB -1.117 31.189 32.500 -0.322 0.000 0.735 158 K HN 0.533 nan 8.250 nan 0.000 0.451 159 G N 1.409 110.164 108.800 -0.076 0.000 2.422 159 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.218 159 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.218 159 G C 1.701 176.589 174.900 -0.021 0.000 1.146 159 G CA 1.207 46.289 45.100 -0.030 0.000 0.769 159 G HN 0.350 nan 8.290 nan 0.000 0.547 160 A N 0.250 123.057 122.820 -0.023 0.000 1.865 160 A HA 0.011 4.330 4.320 -0.003 0.000 0.217 160 A C 2.623 180.198 177.584 -0.016 0.000 1.191 160 A CA 2.003 54.030 52.037 -0.017 0.000 0.623 160 A CB -0.814 18.179 19.000 -0.012 0.000 0.826 160 A HN 0.271 nan 8.150 nan 0.000 0.444 161 V N -0.172 119.728 119.914 -0.023 0.000 2.343 161 V HA -0.244 3.875 4.120 -0.003 0.000 0.247 161 V C 2.760 178.854 176.094 -0.001 0.000 1.051 161 V CA 2.514 64.809 62.300 -0.008 0.000 1.036 161 V CB -1.307 30.506 31.823 -0.016 0.000 0.654 161 V HN 0.634 nan 8.190 nan 0.000 0.451 162 T N 0.327 114.876 114.554 -0.007 0.000 2.746 162 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 162 T C 2.043 176.744 174.700 0.002 0.000 1.039 162 T CA 1.640 63.740 62.100 0.001 0.000 1.142 162 T CB -0.410 68.458 68.868 -0.000 0.000 0.866 162 T HN 0.578 nan 8.240 nan 0.000 0.444 163 A N 1.280 124.098 122.820 -0.002 0.000 1.873 163 A HA 0.031 4.349 4.320 -0.003 0.000 0.215 163 A C 2.321 179.905 177.584 0.000 0.000 1.186 163 A CA 1.589 53.624 52.037 -0.003 0.000 0.616 163 A CB -0.714 18.282 19.000 -0.007 0.000 0.823 163 A HN 0.483 nan 8.150 nan 0.000 0.442 164 M N -0.380 119.221 119.600 0.002 0.000 2.159 164 M HA -0.156 4.323 4.480 -0.003 0.000 0.263 164 M C 2.044 178.357 176.300 0.022 0.000 1.063 164 M CA 2.131 57.438 55.300 0.012 0.000 1.110 164 M CB -0.418 32.193 32.600 0.019 0.000 1.374 164 M HN 0.447 nan 8.290 nan 0.000 0.411 165 T N 0.986 115.552 114.554 0.020 0.000 2.685 165 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 165 T C 1.668 176.376 174.700 0.014 0.000 1.034 165 T CA 1.904 64.016 62.100 0.020 0.000 1.149 165 T CB -0.228 68.650 68.868 0.017 0.000 0.860 165 T HN 0.483 nan 8.240 nan 0.000 0.449 166 K N 0.720 121.125 120.400 0.007 0.000 2.062 166 K HA 0.122 4.440 4.320 -0.003 0.000 0.205 166 K C 2.708 179.310 176.600 0.004 0.000 1.051 166 K CA 1.019 57.307 56.287 0.001 0.000 0.941 166 K CB -0.235 32.264 32.500 -0.002 0.000 0.719 166 K HN 0.282 nan 8.250 nan 0.000 0.440 167 A N 1.241 124.066 122.820 0.009 0.000 1.873 167 A HA -0.147 4.172 4.320 -0.003 0.000 0.215 167 A C 2.089 179.687 177.584 0.024 0.000 1.186 167 A CA 1.151 53.196 52.037 0.013 0.000 0.616 167 A CB -0.526 18.480 19.000 0.010 0.000 0.823 167 A HN 0.174 nan 8.150 nan 0.000 0.442 168 L N -0.305 120.937 121.223 0.032 0.000 2.056 168 L HA -0.067 4.271 4.340 -0.003 0.000 0.207 168 L C 2.836 179.730 176.870 0.040 0.000 1.078 168 L CA 1.828 56.695 54.840 0.044 0.000 0.749 168 L CB -0.675 41.415 42.059 0.051 0.000 0.901 168 L HN 0.386 nan 8.230 nan 0.000 0.433 169 A N -0.606 122.228 122.820 0.025 0.000 1.927 169 A HA -0.256 4.062 4.320 -0.003 0.000 0.220 169 A C 2.279 179.872 177.584 0.015 0.000 1.185 169 A CA 2.321 54.366 52.037 0.014 0.000 0.639 169 A CB -0.930 18.066 19.000 -0.006 0.000 0.820 169 A HN 0.477 nan 8.150 nan 0.000 0.451 170 L N -0.867 120.364 121.223 0.013 0.000 2.027 170 L HA -0.157 4.181 4.340 -0.003 0.000 0.206 170 L C 2.198 179.086 176.870 0.031 0.000 1.074 170 L CA 1.476 56.322 54.840 0.011 0.000 0.745 170 L CB -0.712 41.351 42.059 0.006 0.000 0.898 170 L HN 0.334 nan 8.230 nan 0.000 0.433 171 D N -0.104 120.326 120.400 0.050 0.000 2.149 171 D HA -0.167 4.471 4.640 -0.003 0.000 0.198 171 D C 1.905 178.297 176.300 0.153 0.000 0.990 171 D CA 1.167 55.219 54.000 0.087 0.000 0.839 171 D CB 0.007 40.856 40.800 0.082 0.000 0.948 171 D HN 0.290 nan 8.370 nan 0.000 0.460 172 E N 0.027 120.309 120.200 0.137 0.000 2.474 172 E HA 0.031 4.379 4.350 -0.003 0.000 0.195 172 E C 1.932 178.634 176.600 0.169 0.000 1.039 172 E CA 0.024 56.555 56.400 0.218 0.000 0.881 172 E CB 0.340 30.120 29.700 0.132 0.000 0.970 172 E HN 0.234 nan 8.360 nan 0.000 0.486 173 S N 1.073 116.814 115.700 0.068 0.000 2.402 173 S HA -0.056 4.413 4.470 -0.003 0.000 0.229 173 S C -0.759 173.812 174.600 -0.048 0.000 1.021 173 S CA 0.490 58.699 58.200 0.014 0.000 0.974 173 S CB -1.373 61.822 63.200 -0.010 0.000 0.800 173 S HN 0.097 nan 8.310 nan 0.000 0.484 174 P HA -0.040 nan 4.420 nan 0.000 0.221 174 P C 0.273 177.275 177.300 -0.497 0.000 1.145 174 P CA 0.983 63.862 63.100 -0.368 0.000 0.795 174 P CB -0.267 31.097 31.700 -0.561 0.000 0.775 175 Y N -2.089 118.216 120.300 0.008 0.000 2.485 175 Y HA 0.392 4.940 4.550 -0.003 0.000 0.260 175 Y C 1.778 177.687 175.900 0.014 0.000 1.173 175 Y CA 0.158 58.263 58.100 0.008 0.000 1.252 175 Y CB -0.350 38.111 38.460 0.002 0.000 1.123 175 Y HN -0.058 nan 8.280 nan 0.000 0.524 176 G N 0.627 109.481 108.800 0.090 0.000 2.153 176 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.252 176 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.252 176 G C -0.280 174.671 174.900 0.086 0.000 0.994 176 G CA 0.269 45.413 45.100 0.075 0.000 0.698 176 G HN 0.148 nan 8.290 nan 0.000 0.521 177 V N 1.447 121.423 119.914 0.104 0.000 2.348 177 V HA 0.413 4.532 4.120 -0.003 0.000 0.270 177 V C 1.009 177.137 176.094 0.058 0.000 1.037 177 V CA -0.637 61.712 62.300 0.083 0.000 0.872 177 V CB 0.955 32.831 31.823 0.089 0.000 1.002 177 V HN 0.417 nan 8.190 nan 0.000 0.464 178 R N 3.497 124.021 120.500 0.041 0.000 2.441 178 R HA 0.666 5.004 4.340 -0.003 0.000 0.284 178 R C -1.056 175.254 176.300 0.017 0.000 1.070 178 R CA -0.508 55.601 56.100 0.016 0.000 1.047 178 R CB 1.468 31.767 30.300 -0.001 0.000 1.016 178 R HN 0.480 nan 8.270 nan 0.000 0.477 179 V N 3.672 123.590 119.914 0.007 0.000 2.488 179 V HA 0.307 4.426 4.120 -0.003 0.000 0.293 179 V C -0.573 175.522 176.094 0.002 0.000 1.027 179 V CA -0.806 61.501 62.300 0.012 0.000 0.862 179 V CB 1.330 33.166 31.823 0.021 0.000 1.008 179 V HN 0.824 nan 8.190 nan 0.000 0.428 180 N N 2.562 121.264 118.700 0.005 0.000 2.509 180 N HA 0.770 5.509 4.740 -0.003 0.000 0.280 180 N C -0.999 174.523 175.510 0.019 0.000 1.306 180 N CA -0.421 52.631 53.050 0.003 0.000 0.782 180 N CB 2.751 41.231 38.487 -0.012 0.000 1.493 180 N HN 0.766 nan 8.380 nan 0.000 0.498 181 C N -1.006 118.308 119.300 0.024 0.000 2.994 181 C HA 0.768 5.226 4.460 -0.003 0.000 0.304 181 C C -0.615 174.402 174.990 0.047 0.000 1.273 181 C CA -0.860 58.179 59.018 0.036 0.000 1.537 181 C CB 0.077 27.836 27.740 0.030 0.000 2.001 181 C HN 0.651 nan 8.230 nan 0.000 0.471 182 I N 1.838 122.442 120.570 0.057 0.000 2.474 182 I HA 0.434 4.602 4.170 -0.003 0.000 0.294 182 I C 0.183 176.339 176.117 0.064 0.000 1.005 182 I CA -0.046 61.294 61.300 0.067 0.000 1.113 182 I CB 1.998 40.045 38.000 0.079 0.000 1.289 182 I HN 0.741 nan 8.210 nan 0.000 0.436 183 S N 6.716 122.454 115.700 0.063 0.000 2.426 183 S HA 0.404 4.872 4.470 -0.003 0.000 0.236 183 S C -2.426 172.220 174.600 0.077 0.000 1.368 183 S CA -1.288 56.952 58.200 0.067 0.000 1.154 183 S CB 0.614 63.848 63.200 0.056 0.000 1.037 183 S HN 0.303 nan 8.310 nan 0.000 0.481 184 P HA 0.236 nan 4.420 nan 0.000 0.269 184 P C 0.662 178.028 177.300 0.110 0.000 1.215 184 P CA -0.019 63.138 63.100 0.095 0.000 0.780 184 P CB 0.650 32.415 31.700 0.108 0.000 0.898 185 G N 1.681 110.539 108.800 0.096 0.000 3.411 185 G HA2 0.083 4.042 3.960 -0.003 0.000 0.186 185 G HA3 0.083 4.042 3.960 -0.003 0.000 0.186 185 G C -0.183 174.793 174.900 0.126 0.000 1.766 185 G CA -0.198 44.966 45.100 0.106 0.000 0.971 185 G HN 0.435 nan 8.290 nan 0.000 0.590 186 N N 1.515 120.273 118.700 0.097 0.000 2.415 186 N HA 0.272 5.010 4.740 -0.003 0.000 0.246 186 N C -0.747 174.764 175.510 0.002 0.000 1.078 186 N CA 0.069 53.165 53.050 0.078 0.000 0.942 186 N CB 1.174 39.666 38.487 0.008 0.000 1.140 186 N HN 0.078 nan 8.380 nan 0.000 0.501 187 I N 1.807 122.405 120.570 0.046 0.000 2.378 187 I HA 0.194 4.362 4.170 -0.003 0.000 0.291 187 I C 0.343 176.482 176.117 0.038 0.000 0.992 187 I CA -0.825 60.503 61.300 0.048 0.000 1.154 187 I CB 1.361 39.408 38.000 0.078 0.000 1.315 187 I HN 0.384 nan 8.210 nan 0.000 0.448 188 W N 8.365 129.566 121.300 -0.166 0.000 2.529 188 W HA 0.275 4.934 4.660 -0.002 0.000 0.319 188 W C -0.514 175.994 176.519 -0.019 0.000 1.362 188 W CA 0.134 57.382 57.345 -0.163 0.000 1.348 188 W CB 0.891 30.244 29.460 -0.178 0.000 1.403 188 W HN 0.740 nan 8.180 nan 0.000 0.519 189 T N 3.260 117.416 114.554 -0.665 0.000 2.838 189 T HA 0.428 4.776 4.350 -0.003 0.000 0.292 189 T C -1.976 172.286 174.700 -0.730 0.000 1.113 189 T CA -1.488 60.296 62.100 -0.526 0.000 1.008 189 T CB 2.200 70.955 68.868 -0.188 0.000 1.259 189 T HN 0.206 nan 8.240 nan 0.000 0.520 190 P HA -0.001 nan 4.420 nan 0.000 0.218 190 P C 1.723 178.883 177.300 -0.233 0.000 1.149 190 P CA 0.303 63.215 63.100 -0.314 0.000 0.817 190 P CB -0.033 31.570 31.700 -0.163 0.000 0.785 191 L N -0.973 120.140 121.223 -0.183 0.000 1.970 191 L HA -0.095 4.243 4.340 -0.003 0.000 0.212 191 L C 2.521 179.285 176.870 -0.177 0.000 1.071 191 L CA 1.862 56.614 54.840 -0.147 0.000 0.751 191 L CB -1.646 40.347 42.059 -0.110 0.000 0.889 191 L HN -0.087 nan 8.230 nan 0.000 0.432 192 W N 0.497 121.599 121.300 -0.330 0.000 2.318 192 W HA -0.321 4.338 4.660 -0.002 0.000 0.313 192 W C 2.702 179.073 176.519 -0.247 0.000 1.221 192 W CA 2.335 59.510 57.345 -0.282 0.000 1.266 192 W CB -0.114 29.192 29.460 -0.256 0.000 1.150 192 W HN 0.455 nan 8.180 nan 0.000 0.496 193 E N 0.853 120.997 120.200 -0.093 0.000 2.007 193 E HA -0.319 4.029 4.350 -0.003 0.000 0.194 193 E C 1.998 178.600 176.600 0.002 0.000 0.999 193 E CA 2.441 58.843 56.400 0.002 0.000 0.811 193 E CB -1.015 28.543 29.700 -0.237 0.000 0.762 193 E HN 0.499 nan 8.360 nan 0.000 0.450 194 E N 0.542 120.700 120.200 -0.071 0.000 2.208 194 E HA -0.285 4.063 4.350 -0.003 0.000 0.202 194 E C 2.078 178.644 176.600 -0.055 0.000 1.014 194 E CA 1.403 57.773 56.400 -0.049 0.000 0.819 194 E CB -0.578 29.087 29.700 -0.059 0.000 0.735 194 E HN 0.248 nan 8.360 nan 0.000 0.469 195 L N 1.762 122.917 121.223 -0.113 0.000 1.991 195 L HA -0.290 4.048 4.340 -0.003 0.000 0.221 195 L C 2.760 179.600 176.870 -0.051 0.000 1.079 195 L CA 2.564 57.322 54.840 -0.136 0.000 0.778 195 L CB -1.110 40.775 42.059 -0.289 0.000 0.893 195 L HN 0.336 nan 8.230 nan 0.000 0.437 196 A N -1.242 121.591 122.820 0.022 0.000 2.015 196 A HA -0.035 4.283 4.320 -0.003 0.000 0.219 196 A C 2.439 180.069 177.584 0.076 0.000 1.163 196 A CA 1.396 53.491 52.037 0.096 0.000 0.646 196 A CB -0.888 18.255 19.000 0.238 0.000 0.806 196 A HN 0.423 nan 8.150 nan 0.000 0.448 197 A N -0.703 122.152 122.820 0.058 0.000 2.032 197 A HA 0.119 4.438 4.320 -0.003 0.000 0.221 197 A C 0.612 178.210 177.584 0.024 0.000 1.165 197 A CA 1.340 53.402 52.037 0.041 0.000 0.645 197 A CB -0.534 18.480 19.000 0.024 0.000 0.807 197 A HN 0.718 nan 8.150 nan 0.000 0.453 198 L N -2.312 118.917 121.223 0.010 0.000 2.442 198 L HA 0.795 5.133 4.340 -0.003 0.000 0.261 198 L C -0.621 176.247 176.870 -0.003 0.000 1.000 198 L CA 0.054 54.895 54.840 0.002 0.000 0.882 198 L CB 0.962 43.017 42.059 -0.007 0.000 1.207 198 L HN 0.109 nan 8.230 nan 0.000 0.443 199 M N 2.234 121.839 119.600 0.008 0.000 2.520 199 M HA 0.535 5.014 4.480 -0.003 0.000 0.283 199 M C -1.759 174.547 176.300 0.010 0.000 1.237 199 M CA -1.112 54.191 55.300 0.004 0.000 0.885 199 M CB 2.973 35.576 32.600 0.006 0.000 1.727 199 M HN 0.122 nan 8.290 nan 0.000 0.468 200 P HA -0.004 nan 4.420 nan 0.000 0.223 200 P C -0.738 176.570 177.300 0.013 0.000 1.151 200 P CA 1.223 64.328 63.100 0.009 0.000 0.787 200 P CB 0.154 31.857 31.700 0.005 0.000 0.788 201 D N -1.490 118.920 120.400 0.016 0.000 2.411 201 D HA 0.128 4.766 4.640 -0.003 0.000 0.239 201 D C -2.119 174.201 176.300 0.033 0.000 1.307 201 D CA -1.679 52.335 54.000 0.023 0.000 0.930 201 D CB 0.841 41.652 40.800 0.019 0.000 1.395 201 D HN -0.104 nan 8.370 nan 0.000 0.536 202 P HA -0.004 nan 4.420 nan 0.000 0.221 202 P C 1.603 178.965 177.300 0.104 0.000 1.155 202 P CA 0.125 63.270 63.100 0.076 0.000 0.812 202 P CB 0.548 32.296 31.700 0.079 0.000 0.801 203 R N 0.400 120.943 120.500 0.073 0.000 2.083 203 R HA -0.074 4.264 4.340 -0.003 0.000 0.237 203 R C 2.239 178.570 176.300 0.052 0.000 1.137 203 R CA 1.865 57.998 56.100 0.055 0.000 0.951 203 R CB -1.336 28.980 30.300 0.028 0.000 0.851 203 R HN 0.130 nan 8.270 nan 0.000 0.434 204 A N 0.252 123.100 122.820 0.047 0.000 1.933 204 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 204 A C 2.290 179.917 177.584 0.072 0.000 1.175 204 A CA 1.973 54.036 52.037 0.043 0.000 0.628 204 A CB -0.372 18.648 19.000 0.033 0.000 0.814 204 A HN 0.369 nan 8.150 nan 0.000 0.444 205 S N -0.165 115.598 115.700 0.105 0.000 2.402 205 S HA -0.054 4.415 4.470 -0.003 0.000 0.229 205 S C 1.747 176.537 174.600 0.316 0.000 1.021 205 S CA 1.309 59.610 58.200 0.169 0.000 0.974 205 S CB -0.437 62.841 63.200 0.130 0.000 0.800 205 S HN 0.545 nan 8.310 nan 0.000 0.484 206 I N 1.455 122.194 120.570 0.282 0.000 2.202 206 I HA -0.150 4.018 4.170 -0.003 0.000 0.242 206 I C 2.774 178.885 176.117 -0.011 0.000 1.091 206 I CA 1.062 62.478 61.300 0.192 0.000 1.368 206 I CB -0.263 37.785 38.000 0.082 0.000 1.058 206 I HN 0.199 nan 8.210 nan 0.000 0.410 207 R N 1.203 121.703 120.500 0.000 0.000 2.083 207 R HA -0.219 4.119 4.340 -0.003 0.000 0.237 207 R C 2.125 178.419 176.300 -0.010 0.000 1.137 207 R CA 1.863 57.943 56.100 -0.034 0.000 0.951 207 R CB -0.250 30.041 30.300 -0.016 0.000 0.851 207 R HN 0.388 nan 8.270 nan 0.000 0.434 208 E N -0.908 119.318 120.200 0.044 0.000 2.118 208 E HA -0.164 4.185 4.350 -0.003 0.000 0.195 208 E C 1.849 178.491 176.600 0.069 0.000 0.992 208 E CA 1.263 57.699 56.400 0.060 0.000 0.804 208 E CB -0.222 29.529 29.700 0.085 0.000 0.741 208 E HN 0.630 nan 8.360 nan 0.000 0.458 209 G N 0.719 109.582 108.800 0.106 0.000 2.408 209 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.217 209 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.217 209 G C 1.540 176.381 174.900 -0.098 0.000 1.150 209 G CA 0.476 45.614 45.100 0.065 0.000 0.776 209 G HN 0.102 nan 8.290 nan 0.000 0.542 210 M N -0.133 119.379 119.600 -0.145 0.000 2.156 210 M HA 0.169 4.648 4.480 -0.003 0.000 0.264 210 M C 2.217 178.468 176.300 -0.082 0.000 1.067 210 M CA 0.955 56.163 55.300 -0.153 0.000 1.131 210 M CB -0.165 32.328 32.600 -0.179 0.000 1.368 210 M HN 0.098 nan 8.290 nan 0.000 0.416 211 L N -0.431 120.762 121.223 -0.049 0.000 2.610 211 L HA 0.030 4.368 4.340 -0.003 0.000 0.232 211 L C 2.399 179.266 176.870 -0.004 0.000 1.149 211 L CA -0.074 54.751 54.840 -0.024 0.000 0.872 211 L CB -0.674 41.377 42.059 -0.014 0.000 0.992 211 L HN 0.243 nan 8.230 nan 0.000 0.447 212 A N -0.699 122.124 122.820 0.005 0.000 2.119 212 A HA -0.062 4.257 4.320 -0.003 0.000 0.217 212 A C 0.847 178.439 177.584 0.014 0.000 1.153 212 A CA 0.652 52.704 52.037 0.024 0.000 0.692 212 A CB -0.166 18.864 19.000 0.051 0.000 0.799 212 A HN 0.329 nan 8.150 nan 0.000 0.458 213 Q N -0.794 119.002 119.800 -0.005 0.000 2.271 213 Q HA 0.409 4.748 4.340 -0.003 0.000 0.258 213 Q C -2.005 173.987 176.000 -0.013 0.000 0.936 213 Q CA -2.242 53.555 55.803 -0.009 0.000 0.909 213 Q CB 1.243 29.967 28.738 -0.023 0.000 1.253 213 Q HN 0.039 nan 8.270 nan 0.000 0.440 214 P HA -0.183 nan 4.420 nan 0.000 0.216 214 P C 0.540 177.829 177.300 -0.019 0.000 1.150 214 P CA 1.255 64.348 63.100 -0.011 0.000 0.843 214 P CB 0.231 31.925 31.700 -0.009 0.000 0.787 215 L N -2.276 118.933 121.223 -0.023 0.000 2.353 215 L HA -0.009 4.329 4.340 -0.003 0.000 0.220 215 L C 1.710 178.556 176.870 -0.040 0.000 1.133 215 L CA 1.121 55.943 54.840 -0.030 0.000 0.798 215 L CB -1.240 40.800 42.059 -0.031 0.000 0.922 215 L HN 0.174 nan 8.230 nan 0.000 0.445 216 G N 0.972 109.746 108.800 -0.043 0.000 2.143 216 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.249 216 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.249 216 G C 0.278 175.130 174.900 -0.079 0.000 0.981 216 G CA 0.512 45.580 45.100 -0.054 0.000 0.665 216 G HN 0.562 nan 8.290 nan 0.000 0.528 217 R N -1.753 118.696 120.500 -0.084 0.000 2.781 217 R HA 0.833 5.171 4.340 -0.003 0.000 0.269 217 R C -0.161 176.070 176.300 -0.115 0.000 1.025 217 R CA -1.310 54.719 56.100 -0.118 0.000 0.914 217 R CB 0.845 31.080 30.300 -0.108 0.000 1.236 217 R HN 0.133 nan 8.270 nan 0.000 0.465 218 M N 0.623 120.131 119.600 -0.154 0.000 2.368 218 M HA 0.395 4.873 4.480 -0.003 0.000 0.311 218 M C 0.691 176.955 176.300 -0.059 0.000 1.168 218 M CA -0.553 54.670 55.300 -0.128 0.000 1.044 218 M CB 1.648 34.121 32.600 -0.211 0.000 1.506 218 M HN 0.874 nan 8.290 nan 0.000 0.475 219 G N 0.495 109.283 108.800 -0.019 0.000 2.562 219 G HA2 0.425 4.383 3.960 -0.003 0.000 0.275 219 G HA3 0.425 4.383 3.960 -0.003 0.000 0.275 219 G C -0.984 173.945 174.900 0.049 0.000 1.196 219 G CA -0.472 44.635 45.100 0.012 0.000 0.908 219 G HN 0.657 nan 8.290 nan 0.000 0.524 220 Q N -0.075 119.753 119.800 0.047 0.000 2.297 220 Q HA 0.261 4.599 4.340 -0.003 0.000 0.268 220 Q C -1.658 174.374 176.000 0.053 0.000 1.045 220 Q CA -1.793 54.051 55.803 0.067 0.000 0.861 220 Q CB 2.769 31.542 28.738 0.059 0.000 1.344 220 Q HN 0.199 nan 8.270 nan 0.000 0.452 221 P HA -0.219 nan 4.420 nan 0.000 0.216 221 P C 0.628 177.956 177.300 0.046 0.000 1.150 221 P CA 1.603 64.733 63.100 0.050 0.000 0.837 221 P CB 0.152 31.877 31.700 0.043 0.000 0.786 222 A N -0.221 122.622 122.820 0.038 0.000 1.940 222 A HA -0.261 4.058 4.320 -0.003 0.000 0.219 222 A C 2.158 179.752 177.584 0.016 0.000 1.176 222 A CA 1.881 53.934 52.037 0.026 0.000 0.631 222 A CB -1.218 17.794 19.000 0.020 0.000 0.814 222 A HN 0.193 nan 8.150 nan 0.000 0.446 223 E N -0.629 119.582 120.200 0.019 0.000 2.107 223 E HA -0.074 4.275 4.350 -0.003 0.000 0.191 223 E C 1.941 178.553 176.600 0.020 0.000 0.982 223 E CA 1.104 57.510 56.400 0.010 0.000 0.809 223 E CB -0.108 29.597 29.700 0.009 0.000 0.756 223 E HN 0.423 nan 8.360 nan 0.000 0.459 224 V N 0.374 120.310 119.914 0.038 0.000 2.427 224 V HA -0.162 3.956 4.120 -0.003 0.000 0.248 224 V C 2.291 178.419 176.094 0.056 0.000 1.051 224 V CA 1.823 64.155 62.300 0.054 0.000 1.048 224 V CB -1.001 30.863 31.823 0.069 0.000 0.666 224 V HN 0.396 nan 8.190 nan 0.000 0.456 225 G N -0.018 108.810 108.800 0.047 0.000 2.418 225 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 225 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 225 G C 1.781 176.654 174.900 -0.044 0.000 1.158 225 G CA 1.099 46.220 45.100 0.035 0.000 0.771 225 G HN 0.605 nan 8.290 nan 0.000 0.545 226 A N 1.223 124.020 122.820 -0.039 0.000 1.908 226 A HA 0.213 4.531 4.320 -0.003 0.000 0.218 226 A C 2.827 180.397 177.584 -0.022 0.000 1.181 226 A CA 2.362 54.362 52.037 -0.062 0.000 0.627 226 A CB -0.825 18.148 19.000 -0.045 0.000 0.818 226 A HN 0.838 nan 8.150 nan 0.000 0.445 227 A N -0.255 122.579 122.820 0.024 0.000 1.933 227 A HA 0.147 4.466 4.320 -0.003 0.000 0.218 227 A C 2.482 180.136 177.584 0.116 0.000 1.175 227 A CA 2.126 54.224 52.037 0.103 0.000 0.628 227 A CB -0.924 18.129 19.000 0.089 0.000 0.814 227 A HN 1.049 nan 8.150 nan 0.000 0.444 228 A N -0.678 122.173 122.820 0.053 0.000 1.898 228 A HA 0.057 4.376 4.320 -0.003 0.000 0.216 228 A C 2.201 179.724 177.584 -0.102 0.000 1.181 228 A CA 1.624 53.708 52.037 0.078 0.000 0.620 228 A CB -0.832 18.309 19.000 0.237 0.000 0.819 228 A HN 0.373 nan 8.150 nan 0.000 0.442 229 V N -0.805 118.856 119.914 -0.422 0.000 2.407 229 V HA -0.225 3.894 4.120 -0.003 0.000 0.248 229 V C 2.272 178.174 176.094 -0.320 0.000 1.055 229 V CA 2.021 63.885 62.300 -0.727 0.000 1.049 229 V CB -1.015 30.379 31.823 -0.716 0.000 0.662 229 V HN 0.647 nan 8.190 nan 0.000 0.455 230 F N 0.753 120.556 119.950 -0.246 0.000 2.069 230 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 230 F C 2.066 177.803 175.800 -0.104 0.000 1.113 230 F CA 1.701 59.614 58.000 -0.145 0.000 1.214 230 F CB -0.581 38.366 39.000 -0.089 0.000 0.978 230 F HN 0.029 nan 8.300 nan 0.000 0.474 231 L N 0.026 121.041 121.223 -0.347 0.000 2.012 231 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 231 L C 2.809 179.513 176.870 -0.277 0.000 1.073 231 L CA 1.422 56.019 54.840 -0.404 0.000 0.748 231 L CB -1.264 40.721 42.059 -0.123 0.000 0.891 231 L HN 0.328 nan 8.230 nan 0.000 0.431 232 A N -0.270 122.446 122.820 -0.174 0.000 1.898 232 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 232 A C 2.432 179.883 177.584 -0.222 0.000 1.181 232 A CA 2.036 53.996 52.037 -0.129 0.000 0.620 232 A CB -0.452 18.528 19.000 -0.034 0.000 0.819 232 A HN 0.527 nan 8.150 nan 0.000 0.442 233 S N -1.516 113.970 115.700 -0.357 0.000 2.497 233 S HA 0.148 4.616 4.470 -0.003 0.000 0.221 233 S C 1.146 175.704 174.600 -0.069 0.000 1.037 233 S CA 0.695 58.760 58.200 -0.224 0.000 0.920 233 S CB 0.069 63.071 63.200 -0.330 0.000 0.800 233 S HN 0.623 nan 8.310 nan 0.000 0.505 234 E N 0.639 120.751 120.200 -0.147 0.000 2.603 234 E HA 0.398 4.747 4.350 -0.003 0.000 0.224 234 E C 0.446 176.937 176.600 -0.181 0.000 0.896 234 E CA 0.301 56.663 56.400 -0.064 0.000 1.224 234 E CB 0.776 30.560 29.700 0.140 0.000 1.206 234 E HN 0.463 nan 8.360 nan 0.000 0.576 235 A N 1.768 124.296 122.820 -0.488 0.000 3.117 235 A HA 0.117 4.436 4.320 -0.003 0.000 0.255 235 A C 0.593 178.079 177.584 -0.163 0.000 1.583 235 A CA -0.273 51.470 52.037 -0.491 0.000 1.234 235 A CB -0.497 17.981 19.000 -0.870 0.000 1.076 235 A HN 0.070 nan 8.150 nan 0.000 0.653 236 N N -0.315 118.365 118.700 -0.034 0.000 2.512 236 N HA -0.065 4.674 4.740 -0.003 0.000 0.183 236 N C 0.281 175.881 175.510 0.150 0.000 1.073 236 N CA 0.867 53.945 53.050 0.046 0.000 0.911 236 N CB -0.110 38.415 38.487 0.062 0.000 0.964 236 N HN 0.625 nan 8.380 nan 0.000 0.447 237 F N 0.768 120.702 119.950 -0.026 0.000 2.708 237 F HA 0.307 4.833 4.527 -0.002 0.000 0.300 237 F C -0.344 175.449 175.800 -0.011 0.000 1.118 237 F CA -1.130 56.865 58.000 -0.009 0.000 1.307 237 F CB 0.077 39.080 39.000 0.006 0.000 0.986 237 F HN -0.225 nan 8.300 nan 0.000 0.522 238 C N 0.529 119.783 119.300 -0.076 0.000 2.281 238 C HA 0.688 5.147 4.460 -0.003 0.000 0.325 238 C C 0.289 175.204 174.990 -0.125 0.000 1.282 238 C CA -0.427 58.513 59.018 -0.131 0.000 1.640 238 C CB 0.480 28.162 27.740 -0.098 0.000 2.288 238 C HN 0.438 nan 8.230 nan 0.000 0.507 239 T N 0.956 115.425 114.554 -0.142 0.000 2.993 239 T HA 0.557 4.906 4.350 -0.003 0.000 0.312 239 T C 0.522 175.175 174.700 -0.078 0.000 1.115 239 T CA 0.869 62.914 62.100 -0.092 0.000 1.027 239 T CB 1.044 69.861 68.868 -0.085 0.000 1.116 239 T HN 1.616 nan 8.240 nan 0.000 0.464 240 G N 3.433 112.207 108.800 -0.043 0.000 2.153 240 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.252 240 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.252 240 G C 0.284 175.169 174.900 -0.024 0.000 0.994 240 G CA 0.594 45.677 45.100 -0.029 0.000 0.698 240 G HN 1.321 nan 8.290 nan 0.000 0.521 241 I N -2.004 118.552 120.570 -0.024 0.000 2.764 241 I HA 0.777 4.946 4.170 -0.003 0.000 0.294 241 I C 0.157 176.280 176.117 0.010 0.000 1.045 241 I CA -0.890 60.406 61.300 -0.007 0.000 1.340 241 I CB 1.398 39.399 38.000 0.002 0.000 1.436 241 I HN 0.138 nan 8.210 nan 0.000 0.567 242 E N 5.449 125.660 120.200 0.019 0.000 2.101 242 E HA 0.308 4.656 4.350 -0.003 0.000 0.260 242 E C -1.547 175.077 176.600 0.040 0.000 0.897 242 E CA -0.913 55.504 56.400 0.028 0.000 0.744 242 E CB 1.358 31.072 29.700 0.022 0.000 1.140 242 E HN 0.684 nan 8.360 nan 0.000 0.419 243 L N 6.431 127.687 121.223 0.054 0.000 2.261 243 L HA 0.329 4.667 4.340 -0.003 0.000 0.289 243 L C -1.235 175.671 176.870 0.061 0.000 1.059 243 L CA -0.285 54.598 54.840 0.071 0.000 0.816 243 L CB 0.649 42.772 42.059 0.106 0.000 1.191 243 L HN 0.651 nan 8.230 nan 0.000 0.431 244 L N 6.239 127.491 121.223 0.048 0.000 2.313 244 L HA 0.332 4.670 4.340 -0.003 0.000 0.282 244 L C -0.260 176.633 176.870 0.038 0.000 1.092 244 L CA -0.536 54.329 54.840 0.042 0.000 0.831 244 L CB 1.150 43.228 42.059 0.033 0.000 1.159 244 L HN 0.340 nan 8.230 nan 0.000 0.442 245 V N 2.624 122.564 119.914 0.044 0.000 2.260 245 V HA 0.143 4.261 4.120 -0.003 0.000 0.263 245 V C 0.741 176.858 176.094 0.038 0.000 1.036 245 V CA 0.038 62.361 62.300 0.037 0.000 0.874 245 V CB 0.646 32.496 31.823 0.045 0.000 1.116 245 V HN 0.972 nan 8.190 nan 0.000 0.454 246 T N -2.213 112.358 114.554 0.029 0.000 3.087 246 T HA 0.265 4.614 4.350 -0.003 0.000 0.283 246 T C 1.432 176.142 174.700 0.016 0.000 0.956 246 T CA 0.673 62.792 62.100 0.032 0.000 0.894 246 T CB 0.651 69.542 68.868 0.037 0.000 1.160 246 T HN 1.155 nan 8.240 nan 0.000 0.532 247 G N 1.277 110.081 108.800 0.005 0.000 2.233 247 G HA2 0.111 4.070 3.960 -0.003 0.000 0.270 247 G HA3 0.111 4.070 3.960 -0.003 0.000 0.270 247 G C 1.212 176.109 174.900 -0.005 0.000 1.011 247 G CA 0.591 45.687 45.100 -0.006 0.000 0.762 247 G HN 1.925 nan 8.290 nan 0.000 0.511 248 G N -1.822 106.978 108.800 -0.000 0.000 2.136 248 G HA2 0.109 4.067 3.960 -0.003 0.000 0.242 248 G HA3 0.109 4.067 3.960 -0.003 0.000 0.242 248 G C 1.463 176.364 174.900 0.002 0.000 0.989 248 G CA 1.154 46.252 45.100 -0.003 0.000 0.682 248 G HN 2.039 nan 8.290 nan 0.000 0.522 249 A N 0.621 123.447 122.820 0.011 0.000 2.019 249 A HA 0.053 4.371 4.320 -0.003 0.000 0.219 249 A C 2.152 179.748 177.584 0.019 0.000 1.164 249 A CA 2.120 54.169 52.037 0.020 0.000 0.644 249 A CB -0.228 18.792 19.000 0.034 0.000 0.805 249 A HN 0.961 nan 8.150 nan 0.000 0.449 250 E N 0.301 120.510 120.200 0.015 0.000 2.482 250 E HA 0.007 4.356 4.350 -0.003 0.000 0.196 250 E C 0.185 176.777 176.600 -0.014 0.000 1.047 250 E CA 0.066 56.471 56.400 0.008 0.000 0.869 250 E CB -0.494 29.212 29.700 0.010 0.000 0.836 250 E HN 0.585 nan 8.360 nan 0.000 0.520 251 L N 0.911 122.122 121.223 -0.020 0.000 2.334 251 L HA 0.501 4.840 4.340 -0.003 0.000 0.277 251 L C 0.935 177.768 176.870 -0.061 0.000 1.075 251 L CA 0.256 55.070 54.840 -0.044 0.000 0.804 251 L CB 1.407 43.446 42.059 -0.033 0.000 1.174 251 L HN 0.265 nan 8.230 nan 0.000 0.438 252 G N 1.219 109.944 108.800 -0.126 0.000 2.855 252 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.352 252 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.352 252 G C -1.001 173.795 174.900 -0.173 0.000 1.415 252 G CA -0.708 44.285 45.100 -0.178 0.000 0.871 252 G HN 0.383 nan 8.290 nan 0.000 0.543 253 Y N 0.490 120.796 120.300 0.009 0.000 2.326 253 Y HA 0.530 5.078 4.550 -0.003 0.000 0.333 253 Y C 1.389 177.295 175.900 0.010 0.000 1.240 253 Y CA 0.919 59.025 58.100 0.010 0.000 1.365 253 Y CB 1.326 39.791 38.460 0.008 0.000 1.289 253 Y HN 0.996 nan 8.280 nan 0.000 0.548 254 G N -0.411 108.505 108.800 0.194 0.000 3.085 254 G HA2 0.476 4.434 3.960 -0.003 0.000 0.264 254 G HA3 0.476 4.434 3.960 -0.003 0.000 0.264 254 G C -1.812 173.138 174.900 0.083 0.000 1.206 254 G CA -0.826 44.337 45.100 0.106 0.000 0.809 254 G HN 0.646 nan 8.290 nan 0.000 0.592 255 C N 0.123 119.460 119.300 0.060 0.000 2.335 255 C HA 0.657 5.116 4.460 -0.003 0.000 0.318 255 C C 0.578 175.595 174.990 0.044 0.000 1.150 255 C CA -0.838 58.206 59.018 0.044 0.000 1.466 255 C CB 0.661 28.421 27.740 0.033 0.000 2.024 255 C HN 0.649 nan 8.230 nan 0.000 0.429 256 K N 1.083 121.509 120.400 0.044 0.000 2.380 256 K HA 0.409 4.727 4.320 -0.003 0.000 0.198 256 K C 0.731 177.351 176.600 0.033 0.000 1.070 256 K CA 0.277 56.590 56.287 0.044 0.000 1.040 256 K CB 0.609 33.142 32.500 0.055 0.000 0.903 256 K HN 0.772 nan 8.250 nan 0.000 0.549 257 A N 0.617 123.453 122.820 0.026 0.000 2.337 257 A HA 0.745 5.063 4.320 -0.003 0.000 0.331 257 A C -0.759 176.835 177.584 0.017 0.000 1.137 257 A CA -0.508 51.541 52.037 0.019 0.000 0.807 257 A CB 1.000 20.008 19.000 0.013 0.000 1.250 257 A HN 0.120 nan 8.150 nan 0.000 0.468 258 S N 1.581 117.290 115.700 0.014 0.000 2.616 258 S HA 0.566 5.034 4.470 -0.003 0.000 0.276 258 S C -0.321 174.286 174.600 0.011 0.000 1.159 258 S CA -0.921 57.288 58.200 0.014 0.000 1.000 258 S CB 0.603 63.813 63.200 0.017 0.000 1.117 258 S HN 0.936 nan 8.310 nan 0.000 0.464 259 R N 0.000 120.506 120.500 0.010 0.000 2.786 259 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 259 R CA 0.000 56.105 56.100 0.007 0.000 0.921 259 R CB 0.000 30.304 30.300 0.007 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535