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 2q5r_1_D DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHXI LTLTLNPSVD ISYPLTALKL DDVNRVQEVS KTAGGKGLNV DATA SEQUENCE TRVLAQVGEP VLASGFIGGE LGQFIAKKLD HADIKHAFYN IKGETRNCIA DATA SEQUENCE ILHEGQQTEI LEQGPEIDNQ EAAGFIKHFE QLLEKVEAVA ISGSLPKGLN DATA SEQUENCE QDYYAQIIER CQNKGVPVIL DCSGATLQTV LENPYKPTVI KPNISELYQL DATA SEQUENCE LNQPLDESLE SLKQAVSQPL FEGIEWIIVS LGAQGAFAKH NHTFYRVNIP DATA SEQUENCE TXXXXXPVGS GDSTVAGITS AILNHENDHD LLKKANTLGX LNAQEAXXXY DATA SEQUENCE VNLNNYDDLF NQIEVLEV 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -7 G C 0.000 174.892 174.900 -0.013 0.000 0.946 -7 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 -6 L N 0.881 122.096 121.223 -0.014 0.000 2.439 -6 L HA 0.363 4.703 4.340 -0.001 0.000 0.269 -6 L C 0.566 177.429 176.870 -0.012 0.000 1.179 -6 L CA -0.696 54.136 54.840 -0.013 0.000 0.828 -6 L CB 1.220 43.271 42.059 -0.014 0.000 1.106 -6 L HN 0.205 nan 8.230 nan 0.000 0.467 -5 V N 3.605 123.512 119.914 -0.013 0.000 2.446 -5 V HA 0.080 4.200 4.120 -0.001 0.000 0.276 -5 V C -1.662 174.425 176.094 -0.012 0.000 1.030 -5 V CA -1.189 61.103 62.300 -0.013 0.000 1.033 -5 V CB 0.102 31.916 31.823 -0.016 0.000 0.993 -5 V HN 0.665 nan 8.190 nan 0.000 0.477 -4 P HA 0.273 nan 4.420 nan 0.000 0.269 -4 P C 0.484 177.779 177.300 -0.009 0.000 1.209 -4 P CA -0.353 62.744 63.100 -0.004 0.000 0.776 -4 P CB 0.564 32.270 31.700 0.011 0.000 0.876 -3 R N 1.025 121.519 120.500 -0.010 0.000 2.397 -3 R HA 0.214 4.553 4.340 -0.001 0.000 0.241 -3 R C 1.141 177.432 176.300 -0.015 0.000 0.914 -3 R CA 0.092 56.183 56.100 -0.015 0.000 1.071 -3 R CB 0.415 30.705 30.300 -0.017 0.000 1.116 -3 R HN 0.641 nan 8.270 nan 0.000 0.524 -2 G N 0.040 108.837 108.800 -0.004 0.000 2.666 -2 G HA2 0.019 3.979 3.960 -0.001 0.000 0.207 -2 G HA3 0.019 3.979 3.960 -0.001 0.000 0.207 -2 G C 0.564 175.465 174.900 0.001 0.000 1.481 -2 G CA 0.153 45.254 45.100 0.002 0.000 1.071 -2 G HN 0.200 nan 8.290 nan 0.000 0.572 -1 S N -1.820 113.891 115.700 0.019 0.000 2.629 -1 S HA 0.215 4.684 4.470 -0.001 0.000 0.236 -1 S C 0.460 175.078 174.600 0.030 0.000 1.010 -1 S CA -0.246 57.956 58.200 0.003 0.000 0.981 -1 S CB -0.246 62.946 63.200 -0.012 0.000 0.919 -1 S HN 0.651 nan 8.310 nan 0.000 0.514 3 L N 5.524 126.720 121.223 -0.044 0.000 2.287 3 L HA 0.714 5.054 4.340 -0.001 0.000 0.287 3 L C 0.118 177.008 176.870 0.033 0.000 1.022 3 L CA 0.205 55.039 54.840 -0.010 0.000 0.814 3 L CB 1.596 43.654 42.059 -0.002 0.000 1.217 3 L HN 0.712 nan 8.230 nan 0.000 0.420 4 T N 2.824 117.396 114.554 0.032 0.000 2.875 4 T HA 0.661 5.010 4.350 -0.001 0.000 0.284 4 T C -0.415 174.340 174.700 0.091 0.000 0.995 4 T CA -0.756 61.376 62.100 0.055 0.000 1.060 4 T CB 1.275 70.171 68.868 0.046 0.000 0.967 4 T HN 0.320 nan 8.240 nan 0.000 0.476 5 L N 2.731 124.023 121.223 0.116 0.000 2.322 5 L HA 0.569 4.909 4.340 -0.001 0.000 0.281 5 L C 0.240 177.198 176.870 0.146 0.000 1.014 5 L CA -0.225 54.706 54.840 0.150 0.000 0.815 5 L CB 1.888 44.052 42.059 0.175 0.000 1.247 5 L HN 0.951 nan 8.230 nan 0.000 0.421 6 T N 4.768 119.429 114.554 0.178 0.000 3.068 6 T HA 0.327 4.676 4.350 -0.001 0.000 0.364 6 T C 1.382 176.189 174.700 0.178 0.000 1.161 6 T CA -0.377 61.838 62.100 0.193 0.000 1.155 6 T CB 0.436 69.448 68.868 0.240 0.000 1.060 6 T HN 0.370 nan 8.240 nan 0.000 0.513 7 L N 1.168 122.470 121.223 0.132 0.000 2.291 7 L HA 0.130 4.469 4.340 -0.001 0.000 0.214 7 L C 1.057 178.051 176.870 0.206 0.000 1.120 7 L CA 0.851 55.761 54.840 0.117 0.000 0.799 7 L CB -0.009 42.108 42.059 0.097 0.000 0.925 7 L HN 0.402 nan 8.230 nan 0.000 0.446 8 N N 0.122 118.902 118.700 0.133 0.000 2.841 8 N HA 0.233 4.973 4.740 -0.001 0.000 0.257 8 N C -2.516 173.033 175.510 0.066 0.000 1.396 8 N CA -1.633 51.467 53.050 0.083 0.000 0.823 8 N CB 0.989 39.504 38.487 0.046 0.000 1.162 8 N HN -0.070 nan 8.380 nan 0.000 0.503 9 P HA 0.324 nan 4.420 nan 0.000 0.276 9 P C -0.768 176.532 177.300 -0.001 0.000 1.261 9 P CA -0.267 62.848 63.100 0.026 0.000 0.800 9 P CB 1.101 32.785 31.700 -0.028 0.000 1.066 10 S N -1.190 114.511 115.700 0.000 0.000 2.595 10 S HA 0.463 4.932 4.470 -0.001 0.000 0.281 10 S C -0.606 173.992 174.600 -0.003 0.000 1.117 10 S CA -0.853 57.341 58.200 -0.010 0.000 0.873 10 S CB 0.995 64.191 63.200 -0.007 0.000 1.108 10 S HN 0.152 nan 8.310 nan 0.000 0.477 11 V N 2.533 122.433 119.914 -0.024 0.000 2.339 11 V HA 0.282 4.401 4.120 -0.001 0.000 0.261 11 V C -0.707 175.349 176.094 -0.065 0.000 1.058 11 V CA -0.434 61.849 62.300 -0.029 0.000 0.897 11 V CB 0.208 31.945 31.823 -0.144 0.000 1.052 11 V HN 0.808 nan 8.190 nan 0.000 0.480 12 D N 5.220 125.602 120.400 -0.029 0.000 2.317 12 D HA 0.381 5.020 4.640 -0.001 0.000 0.252 12 D C 0.006 176.242 176.300 -0.107 0.000 1.174 12 D CA 0.156 54.124 54.000 -0.053 0.000 0.866 12 D CB 1.434 42.222 40.800 -0.020 0.000 1.127 12 D HN 0.358 nan 8.370 nan 0.000 0.467 13 I N 1.387 121.849 120.570 -0.181 0.000 2.336 13 I HA 0.131 4.300 4.170 -0.001 0.000 0.292 13 I C 0.437 176.313 176.117 -0.402 0.000 0.991 13 I CA -0.481 60.618 61.300 -0.335 0.000 1.227 13 I CB 1.413 39.150 38.000 -0.440 0.000 1.366 13 I HN 0.120 nan 8.210 nan 0.000 0.466 14 S N 6.364 121.837 115.700 -0.378 0.000 2.474 14 S HA 0.486 4.955 4.470 -0.001 0.000 0.321 14 S C -1.089 173.348 174.600 -0.270 0.000 1.080 14 S CA -0.411 57.638 58.200 -0.251 0.000 1.106 14 S CB 0.289 63.430 63.200 -0.098 0.000 0.984 14 S HN 0.334 nan 8.310 nan 0.000 0.464 15 Y N 5.411 125.717 120.300 0.010 0.000 2.587 15 Y HA 0.390 4.939 4.550 -0.000 0.000 0.328 15 Y C -2.349 173.564 175.900 0.022 0.000 0.980 15 Y CA -2.694 55.410 58.100 0.006 0.000 1.272 15 Y CB 1.082 39.536 38.460 -0.010 0.000 1.094 15 Y HN 0.492 nan 8.280 nan 0.000 0.503 16 P HA 0.289 nan 4.420 nan 0.000 0.287 16 P C -0.745 176.618 177.300 0.105 0.000 1.307 16 P CA 0.020 63.190 63.100 0.116 0.000 0.777 16 P CB 0.869 32.615 31.700 0.076 0.000 0.883 17 L N 2.302 123.588 121.223 0.106 0.000 2.362 17 L HA 0.388 4.728 4.340 -0.001 0.000 0.271 17 L C 1.506 178.424 176.870 0.079 0.000 1.002 17 L CA -0.565 54.317 54.840 0.072 0.000 0.818 17 L CB 1.653 43.734 42.059 0.036 0.000 1.298 17 L HN 0.187 nan 8.230 nan 0.000 0.420 18 T N 0.919 115.504 114.554 0.051 0.000 2.759 18 T HA 0.007 4.356 4.350 -0.001 0.000 0.269 18 T C 0.451 175.190 174.700 0.063 0.000 1.042 18 T CA 1.465 63.593 62.100 0.048 0.000 1.140 18 T CB -0.033 68.853 68.868 0.029 0.000 0.864 18 T HN 0.688 nan 8.240 nan 0.000 0.455 19 A N 0.058 122.916 122.820 0.063 0.000 2.594 19 A HA 0.619 4.938 4.320 -0.001 0.000 0.296 19 A C -1.873 175.725 177.584 0.023 0.000 1.056 19 A CA -0.937 51.147 52.037 0.079 0.000 0.693 19 A CB 0.905 19.935 19.000 0.050 0.000 1.278 19 A HN 0.186 nan 8.150 nan 0.000 0.408 20 L N 1.584 122.804 121.223 -0.005 0.000 2.261 20 L HA 0.484 4.824 4.340 -0.001 0.000 0.289 20 L C -0.094 176.730 176.870 -0.077 0.000 1.059 20 L CA 0.070 54.813 54.840 -0.163 0.000 0.816 20 L CB 0.352 42.098 42.059 -0.522 0.000 1.191 20 L HN 0.553 nan 8.230 nan 0.000 0.431 21 K N 6.597 126.954 120.400 -0.071 0.000 2.310 21 K HA 0.337 4.657 4.320 -0.001 0.000 0.290 21 K C -0.764 175.801 176.600 -0.057 0.000 1.077 21 K CA -0.191 56.068 56.287 -0.047 0.000 0.922 21 K CB 0.490 32.965 32.500 -0.041 0.000 1.057 21 K HN 0.593 nan 8.250 nan 0.000 0.479 22 L N 2.796 123.995 121.223 -0.041 0.000 2.371 22 L HA 0.058 4.397 4.340 -0.001 0.000 0.272 22 L C 0.572 177.422 176.870 -0.033 0.000 1.124 22 L CA -0.001 54.816 54.840 -0.039 0.000 0.816 22 L CB 0.412 42.457 42.059 -0.022 0.000 1.129 22 L HN 0.775 nan 8.230 nan 0.000 0.448 23 D N 0.955 121.334 120.400 -0.035 0.000 2.800 23 D HA -0.197 4.442 4.640 -0.001 0.000 0.232 23 D C -0.633 175.648 176.300 -0.032 0.000 1.137 23 D CA 1.005 54.987 54.000 -0.030 0.000 0.718 23 D CB -0.419 40.368 40.800 -0.021 0.000 1.084 23 D HN 0.714 nan 8.370 nan 0.000 0.432 24 D N -2.024 118.351 120.400 -0.041 0.000 2.665 24 D HA 0.403 5.043 4.640 -0.001 0.000 0.287 24 D C -0.912 175.355 176.300 -0.056 0.000 1.266 24 D CA -0.447 53.527 54.000 -0.042 0.000 0.830 24 D CB 1.595 42.373 40.800 -0.037 0.000 1.356 24 D HN -0.117 nan 8.370 nan 0.000 0.437 25 V N 2.333 122.215 119.914 -0.054 0.000 2.498 25 V HA 0.396 4.516 4.120 -0.001 0.000 0.279 25 V C -0.006 176.043 176.094 -0.074 0.000 1.048 25 V CA -0.415 61.846 62.300 -0.065 0.000 0.967 25 V CB 1.009 32.801 31.823 -0.052 0.000 0.988 25 V HN 0.365 nan 8.190 nan 0.000 0.473 26 N N 5.261 123.901 118.700 -0.101 0.000 2.483 26 N HA 0.404 5.144 4.740 -0.001 0.000 0.267 26 N C -0.684 174.754 175.510 -0.119 0.000 0.998 26 N CA -0.629 52.355 53.050 -0.110 0.000 0.918 26 N CB 2.055 40.457 38.487 -0.143 0.000 1.215 26 N HN 0.537 nan 8.380 nan 0.000 0.500 27 R N 0.984 121.436 120.500 -0.081 0.000 2.297 27 R HA 0.450 4.790 4.340 -0.001 0.000 0.308 27 R C -0.530 175.736 176.300 -0.057 0.000 1.029 27 R CA -0.567 55.492 56.100 -0.068 0.000 0.929 27 R CB 1.961 32.236 30.300 -0.042 0.000 1.046 27 R HN 0.205 nan 8.270 nan 0.000 0.461 28 V N 3.117 123.001 119.914 -0.050 0.000 2.604 28 V HA 0.131 4.250 4.120 -0.001 0.000 0.305 28 V C -0.397 175.714 176.094 0.027 0.000 1.043 28 V CA -0.316 61.982 62.300 -0.004 0.000 0.888 28 V CB 2.110 33.938 31.823 0.008 0.000 0.995 28 V HN 0.779 nan 8.190 nan 0.000 0.429 29 Q N 2.556 122.378 119.800 0.037 0.000 2.387 29 Q HA 0.325 4.665 4.340 -0.001 0.000 0.212 29 Q C 0.081 176.108 176.000 0.046 0.000 0.925 29 Q CA 0.627 56.450 55.803 0.034 0.000 0.901 29 Q CB 0.438 29.189 28.738 0.022 0.000 1.020 29 Q HN 0.663 nan 8.270 nan 0.000 0.545 30 E N 1.042 121.275 120.200 0.056 0.000 2.373 30 E HA 0.177 4.526 4.350 -0.001 0.000 0.233 30 E C -1.159 175.481 176.600 0.067 0.000 1.035 30 E CA -0.255 56.175 56.400 0.050 0.000 0.930 30 E CB 0.883 30.605 29.700 0.036 0.000 1.278 30 E HN -0.006 nan 8.360 nan 0.000 0.452 31 V N 1.856 121.814 119.914 0.074 0.000 2.583 31 V HA 0.327 4.447 4.120 -0.001 0.000 0.287 31 V C -0.073 176.009 176.094 -0.019 0.000 1.051 31 V CA -0.135 62.187 62.300 0.037 0.000 1.010 31 V CB 1.612 33.479 31.823 0.075 0.000 0.988 31 V HN 0.451 nan 8.190 nan 0.000 0.478 32 S N 6.429 122.090 115.700 -0.065 0.000 2.473 32 S HA 0.650 5.120 4.470 -0.001 0.000 0.307 32 S C -0.792 173.767 174.600 -0.069 0.000 1.094 32 S CA -0.787 57.388 58.200 -0.042 0.000 1.070 32 S CB 0.975 64.158 63.200 -0.028 0.000 1.019 32 S HN 0.839 nan 8.310 nan 0.000 0.480 33 K N 2.898 123.302 120.400 0.007 0.000 2.426 33 K HA 0.546 4.866 4.320 -0.001 0.000 0.254 33 K C -0.841 175.888 176.600 0.214 0.000 0.936 33 K CA -0.723 55.585 56.287 0.035 0.000 0.801 33 K CB 2.008 34.476 32.500 -0.054 0.000 1.139 33 K HN 0.781 nan 8.250 nan 0.000 0.424 34 T N -1.894 112.762 114.554 0.171 0.000 2.906 34 T HA 0.600 4.950 4.350 -0.001 0.000 0.295 34 T C -0.333 174.477 174.700 0.183 0.000 1.075 34 T CA -1.089 61.112 62.100 0.168 0.000 1.005 34 T CB 1.716 70.625 68.868 0.067 0.000 1.136 34 T HN 0.487 nan 8.240 nan 0.000 0.498 35 A N 1.116 124.006 122.820 0.117 0.000 2.473 35 A HA 0.617 4.936 4.320 -0.001 0.000 0.282 35 A C 0.819 178.438 177.584 0.058 0.000 1.163 35 A CA 0.097 52.178 52.037 0.073 0.000 0.827 35 A CB -1.022 17.986 19.000 0.012 0.000 1.098 35 A HN 1.260 nan 8.150 nan 0.000 0.515 36 G N 0.576 109.406 108.800 0.050 0.000 2.667 36 G HA2 0.832 4.792 3.960 -0.001 0.000 0.310 36 G HA3 0.832 4.792 3.960 -0.001 0.000 0.310 36 G C 0.069 174.997 174.900 0.048 0.000 1.259 36 G CA -0.461 44.666 45.100 0.045 0.000 1.019 36 G HN 2.040 nan 8.290 nan 0.000 0.496 37 G N -1.152 107.679 108.800 0.053 0.000 2.764 37 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.678 37 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.678 37 G C 0.372 175.315 174.900 0.072 0.000 1.341 37 G CA 0.036 45.175 45.100 0.065 0.000 0.836 37 G HN 0.693 nan 8.290 nan 0.000 0.632 38 K N 0.687 121.129 120.400 0.069 0.000 2.074 38 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 38 K C 2.684 179.325 176.600 0.068 0.000 1.048 38 K CA 1.856 58.180 56.287 0.063 0.000 0.926 38 K CB -0.099 32.437 32.500 0.058 0.000 0.713 38 K HN 0.732 nan 8.250 nan 0.000 0.444 39 G N 1.052 109.903 108.800 0.085 0.000 2.471 39 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.219 39 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.219 39 G C 1.418 176.379 174.900 0.101 0.000 1.125 39 G CA 0.372 45.526 45.100 0.090 0.000 0.775 39 G HN 0.093 nan 8.290 nan 0.000 0.548 40 L N 0.238 121.528 121.223 0.112 0.000 2.179 40 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 40 L C 2.514 179.436 176.870 0.086 0.000 1.096 40 L CA 0.345 55.254 54.840 0.115 0.000 0.779 40 L CB -0.302 41.831 42.059 0.122 0.000 0.922 40 L HN 0.085 nan 8.230 nan 0.000 0.443 41 N N 0.023 118.767 118.700 0.074 0.000 2.120 41 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 41 N C 1.920 177.464 175.510 0.056 0.000 1.024 41 N CA 1.156 54.246 53.050 0.066 0.000 0.852 41 N CB -0.448 38.075 38.487 0.060 0.000 1.003 41 N HN 0.092 nan 8.380 nan 0.000 0.424 42 V N 1.366 121.309 119.914 0.049 0.000 2.287 42 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 42 V C 2.229 178.342 176.094 0.031 0.000 1.053 42 V CA 1.943 64.262 62.300 0.032 0.000 1.027 42 V CB -1.118 30.720 31.823 0.025 0.000 0.646 42 V HN 0.349 nan 8.190 nan 0.000 0.447 43 T N -0.391 114.191 114.554 0.046 0.000 2.720 43 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 43 T C 2.060 176.786 174.700 0.043 0.000 1.037 43 T CA 1.726 63.853 62.100 0.045 0.000 1.144 43 T CB -0.268 68.644 68.868 0.073 0.000 0.864 43 T HN 0.424 nan 8.240 nan 0.000 0.444 44 R N 0.278 120.812 120.500 0.056 0.000 2.073 44 R HA -0.041 4.299 4.340 -0.001 0.000 0.234 44 R C 2.576 178.908 176.300 0.053 0.000 1.134 44 R CA 1.135 57.273 56.100 0.062 0.000 0.952 44 R CB -0.725 29.624 30.300 0.082 0.000 0.850 44 R HN 0.249 nan 8.270 nan 0.000 0.433 45 V N 1.566 121.506 119.914 0.044 0.000 2.407 45 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 45 V C 2.316 178.410 176.094 -0.001 0.000 1.055 45 V CA 1.618 63.931 62.300 0.022 0.000 1.049 45 V CB -0.493 31.338 31.823 0.013 0.000 0.662 45 V HN 0.289 nan 8.190 nan 0.000 0.455 46 L N 0.127 121.348 121.223 -0.004 0.000 2.046 46 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 46 L C 2.747 179.602 176.870 -0.024 0.000 1.077 46 L CA 1.622 56.448 54.840 -0.023 0.000 0.747 46 L CB -0.762 41.281 42.059 -0.027 0.000 0.896 46 L HN 0.371 nan 8.230 nan 0.000 0.432 47 A N -0.576 122.241 122.820 -0.006 0.000 1.877 47 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 47 A C 2.206 179.784 177.584 -0.009 0.000 1.186 47 A CA 1.503 53.537 52.037 -0.005 0.000 0.620 47 A CB -0.492 18.515 19.000 0.011 0.000 0.822 47 A HN 0.468 nan 8.150 nan 0.000 0.443 48 Q N -0.452 119.349 119.800 0.002 0.000 2.112 48 Q HA -0.151 4.189 4.340 -0.001 0.000 0.206 48 Q C 2.080 178.051 176.000 -0.048 0.000 0.987 48 Q CA 1.788 57.588 55.803 -0.006 0.000 0.858 48 Q CB -0.420 28.323 28.738 0.007 0.000 0.905 48 Q HN 0.507 nan 8.270 nan 0.000 0.420 49 V N -0.475 119.401 119.914 -0.064 0.000 2.626 49 V HA -0.112 4.008 4.120 -0.001 0.000 0.252 49 V C 1.458 177.497 176.094 -0.092 0.000 1.067 49 V CA 1.519 63.756 62.300 -0.105 0.000 1.081 49 V CB -0.590 31.172 31.823 -0.101 0.000 0.686 49 V HN 0.701 nan 8.190 nan 0.000 0.468 50 G N 0.119 108.881 108.800 -0.062 0.000 2.131 50 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.223 50 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.223 50 G C -0.153 174.719 174.900 -0.046 0.000 0.990 50 G CA -0.131 44.939 45.100 -0.050 0.000 0.671 50 G HN 0.456 nan 8.290 nan 0.000 0.521 51 E N 0.928 121.095 120.200 -0.055 0.000 2.313 51 E HA 0.365 4.714 4.350 -0.001 0.000 0.276 51 E C -2.284 174.275 176.600 -0.067 0.000 1.031 51 E CA -1.769 54.590 56.400 -0.068 0.000 0.857 51 E CB 0.979 30.627 29.700 -0.088 0.000 1.040 51 E HN 0.187 nan 8.360 nan 0.000 0.408 52 P HA 0.078 nan 4.420 nan 0.000 0.267 52 P C -0.707 176.538 177.300 -0.093 0.000 1.205 52 P CA -0.001 63.055 63.100 -0.074 0.000 0.765 52 P CB 0.702 32.360 31.700 -0.070 0.000 0.828 53 V N 4.828 124.705 119.914 -0.063 0.000 3.048 53 V HA 0.642 4.761 4.120 -0.001 0.000 0.303 53 V C -1.873 174.196 176.094 -0.040 0.000 1.214 53 V CA -0.849 61.418 62.300 -0.054 0.000 0.984 53 V CB 2.367 34.169 31.823 -0.036 0.000 1.054 53 V HN 0.326 nan 8.190 nan 0.000 0.430 54 L N 5.304 126.501 121.223 -0.043 0.000 2.410 54 L HA 0.982 5.321 4.340 -0.001 0.000 0.270 54 L C -0.182 176.660 176.870 -0.047 0.000 0.983 54 L CA 0.079 54.892 54.840 -0.045 0.000 0.822 54 L CB 1.812 43.830 42.059 -0.068 0.000 1.285 54 L HN 0.948 nan 8.230 nan 0.000 0.409 55 A N 3.190 125.974 122.820 -0.060 0.000 2.301 55 A HA 0.852 5.172 4.320 -0.001 0.000 0.312 55 A C -0.349 176.945 177.584 -0.482 0.000 1.182 55 A CA -0.179 51.772 52.037 -0.143 0.000 0.826 55 A CB 1.223 20.218 19.000 -0.007 0.000 1.134 55 A HN 0.742 nan 8.150 nan 0.000 0.501 56 S N 0.369 115.817 115.700 -0.420 0.000 2.806 56 S HA 0.950 5.420 4.470 -0.001 0.000 0.306 56 S C 0.063 174.578 174.600 -0.142 0.000 1.167 56 S CA 0.441 58.354 58.200 -0.478 0.000 0.847 56 S CB 1.584 64.827 63.200 0.072 0.000 1.216 56 S HN 2.531 nan 8.310 nan 0.000 0.532 57 G N 0.358 109.267 108.800 0.182 0.000 2.260 57 G HA2 0.170 4.129 3.960 -0.001 0.000 0.250 57 G HA3 0.170 4.129 3.960 -0.001 0.000 0.250 57 G C -1.932 172.976 174.900 0.012 0.000 1.340 57 G CA -0.734 44.380 45.100 0.024 0.000 1.056 57 G HN 0.649 nan 8.290 nan 0.000 0.471 58 F N 1.052 121.133 119.950 0.217 0.000 2.469 58 F HA 0.781 5.307 4.527 -0.001 0.000 0.332 58 F C 0.819 176.643 175.800 0.040 0.000 1.103 58 F CA -0.737 57.355 58.000 0.155 0.000 0.979 58 F CB 1.952 40.954 39.000 0.003 0.000 1.137 58 F HN 0.597 nan 8.300 nan 0.000 0.463 59 I N 0.020 120.704 120.570 0.190 0.000 2.769 59 I HA 1.045 5.215 4.170 -0.001 0.000 0.298 59 I C -0.604 175.529 176.117 0.027 0.000 1.128 59 I CA -0.831 60.455 61.300 -0.024 0.000 1.031 59 I CB 2.361 40.212 38.000 -0.250 0.000 1.235 59 I HN 0.648 nan 8.210 nan 0.000 0.423 60 G N 1.980 110.773 108.800 -0.011 0.000 2.733 60 G HA2 0.696 4.656 3.960 -0.001 0.000 0.297 60 G HA3 0.696 4.656 3.960 -0.001 0.000 0.297 60 G C -0.390 174.498 174.900 -0.020 0.000 1.422 60 G CA -0.330 44.766 45.100 -0.008 0.000 0.942 60 G HN 1.511 nan 8.290 nan 0.000 0.510 61 G N 0.929 109.720 108.800 -0.015 0.000 2.693 61 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.226 61 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.226 61 G C 0.670 175.566 174.900 -0.008 0.000 1.354 61 G CA 0.584 45.676 45.100 -0.015 0.000 0.873 61 G HN 0.891 nan 8.290 nan 0.000 0.562 62 E N -0.235 119.961 120.200 -0.006 0.000 2.110 62 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 62 E C 2.697 179.311 176.600 0.024 0.000 0.988 62 E CA 1.564 57.969 56.400 0.008 0.000 0.804 62 E CB -0.126 29.573 29.700 -0.003 0.000 0.745 62 E HN 0.479 nan 8.360 nan 0.000 0.458 63 L N -0.393 120.826 121.223 -0.006 0.000 2.217 63 L HA 0.017 4.357 4.340 -0.001 0.000 0.211 63 L C 2.368 179.253 176.870 0.025 0.000 1.107 63 L CA 0.960 55.798 54.840 -0.004 0.000 0.783 63 L CB -0.641 41.381 42.059 -0.062 0.000 0.919 63 L HN 0.259 nan 8.230 nan 0.000 0.442 64 G N -0.557 108.232 108.800 -0.019 0.000 2.422 64 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.218 64 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.218 64 G C 1.509 176.374 174.900 -0.059 0.000 1.146 64 G CA 0.482 45.541 45.100 -0.069 0.000 0.769 64 G HN 0.384 nan 8.290 nan 0.000 0.547 65 Q N -0.862 118.940 119.800 0.002 0.000 2.172 65 Q HA -0.042 4.298 4.340 -0.001 0.000 0.200 65 Q C 2.105 178.126 176.000 0.035 0.000 0.964 65 Q CA 0.747 56.559 55.803 0.016 0.000 0.855 65 Q CB -0.233 28.525 28.738 0.034 0.000 0.918 65 Q HN 0.479 nan 8.270 nan 0.000 0.444 66 F N 0.686 120.594 119.950 -0.071 0.000 2.186 66 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 66 F C 1.730 177.480 175.800 -0.083 0.000 1.090 66 F CA 1.105 59.065 58.000 -0.065 0.000 1.307 66 F CB 0.015 38.978 39.000 -0.063 0.000 1.019 66 F HN 0.035 nan 8.300 nan 0.000 0.489 67 I N 0.216 120.797 120.570 0.019 0.000 2.142 67 I HA -0.318 3.851 4.170 -0.001 0.000 0.240 67 I C 2.761 178.738 176.117 -0.233 0.000 1.078 67 I CA 1.236 62.461 61.300 -0.125 0.000 1.343 67 I CB -1.061 36.823 38.000 -0.195 0.000 1.046 67 I HN 0.220 nan 8.210 nan 0.000 0.405 68 A N 0.815 123.476 122.820 -0.265 0.000 1.892 68 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 68 A C 2.397 179.933 177.584 -0.079 0.000 1.188 68 A CA 2.323 54.198 52.037 -0.270 0.000 0.631 68 A CB -0.685 18.245 19.000 -0.117 0.000 0.822 68 A HN 0.396 nan 8.150 nan 0.000 0.447 69 K N -0.686 119.648 120.400 -0.109 0.000 2.026 69 K HA -0.193 4.126 4.320 -0.001 0.000 0.208 69 K C 1.996 178.512 176.600 -0.139 0.000 1.048 69 K CA 1.508 57.729 56.287 -0.111 0.000 0.929 69 K CB -0.128 32.262 32.500 -0.184 0.000 0.713 69 K HN 0.227 nan 8.250 nan 0.000 0.439 70 K N 0.930 121.163 120.400 -0.279 0.000 2.032 70 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 70 K C 2.186 178.770 176.600 -0.025 0.000 1.048 70 K CA 1.306 57.468 56.287 -0.209 0.000 0.927 70 K CB -0.427 31.896 32.500 -0.296 0.000 0.712 70 K HN 0.276 nan 8.250 nan 0.000 0.441 71 L N 0.985 122.205 121.223 -0.006 0.000 2.093 71 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 71 L C 1.947 178.907 176.870 0.151 0.000 1.085 71 L CA 1.108 56.008 54.840 0.101 0.000 0.755 71 L CB -0.525 41.629 42.059 0.158 0.000 0.904 71 L HN 0.098 nan 8.230 nan 0.000 0.435 72 D N -0.866 119.631 120.400 0.161 0.000 2.117 72 D HA -0.228 4.412 4.640 -0.001 0.000 0.197 72 D C 2.000 178.351 176.300 0.085 0.000 0.987 72 D CA 1.442 55.522 54.000 0.134 0.000 0.829 72 D CB -0.239 40.638 40.800 0.129 0.000 0.961 72 D HN 0.387 nan 8.370 nan 0.000 0.460 73 H N 0.539 119.604 119.070 -0.008 0.000 2.353 73 H HA 0.016 4.571 4.556 -0.001 0.000 0.300 73 H C 1.581 176.902 175.328 -0.010 0.000 1.090 73 H CA 2.023 58.057 56.048 -0.023 0.000 1.327 73 H CB -0.097 29.631 29.762 -0.055 0.000 1.383 73 H HN 0.063 nan 8.280 nan 0.000 0.508 74 A N -0.279 122.521 122.820 -0.034 0.000 2.235 74 A HA 0.007 4.327 4.320 -0.001 0.000 0.208 74 A C 0.377 177.931 177.584 -0.052 0.000 1.172 74 A CA 0.779 52.776 52.037 -0.066 0.000 0.786 74 A CB -0.014 19.003 19.000 0.028 0.000 0.804 74 A HN 0.640 nan 8.150 nan 0.000 0.479 75 D N -1.167 119.211 120.400 -0.036 0.000 2.723 75 D HA -0.151 4.489 4.640 -0.001 0.000 0.236 75 D C -0.434 175.876 176.300 0.016 0.000 1.138 75 D CA 0.933 54.924 54.000 -0.016 0.000 0.676 75 D CB -1.331 39.442 40.800 -0.045 0.000 1.069 75 D HN 0.546 nan 8.370 nan 0.000 0.430 76 I N 0.894 121.501 120.570 0.062 0.000 2.315 76 I HA 0.070 4.239 4.170 -0.001 0.000 0.291 76 I C 0.917 177.110 176.117 0.127 0.000 1.006 76 I CA -0.561 60.792 61.300 0.088 0.000 1.265 76 I CB 0.991 39.059 38.000 0.113 0.000 1.387 76 I HN -0.353 nan 8.210 nan 0.000 0.475 77 K N 5.791 126.221 120.400 0.050 0.000 2.326 77 K HA 0.286 4.606 4.320 -0.001 0.000 0.275 77 K C -0.563 176.058 176.600 0.035 0.000 1.018 77 K CA -0.188 56.087 56.287 -0.020 0.000 0.962 77 K CB 0.801 33.270 32.500 -0.052 0.000 0.953 77 K HN 0.694 nan 8.250 nan 0.000 0.475 78 H N -2.367 116.712 119.070 0.015 0.000 3.012 78 H HA 0.646 5.201 4.556 -0.001 0.000 0.367 78 H C -1.449 173.858 175.328 -0.034 0.000 1.211 78 H CA -1.130 54.886 56.048 -0.053 0.000 1.139 78 H CB 1.671 31.503 29.762 0.116 0.000 1.838 78 H HN 0.455 nan 8.280 nan 0.000 0.550 79 A N 2.619 125.434 122.820 -0.008 0.000 3.216 79 A HA 0.421 4.741 4.320 -0.001 0.000 0.321 79 A C -1.422 176.271 177.584 0.182 0.000 1.042 79 A CA -0.582 51.545 52.037 0.150 0.000 0.838 79 A CB -0.697 18.412 19.000 0.182 0.000 1.136 79 A HN 0.435 nan 8.150 nan 0.000 0.483 80 F N 0.059 120.186 119.950 0.295 0.000 2.418 80 F HA 0.307 4.833 4.527 -0.001 0.000 0.341 80 F C 0.513 176.365 175.800 0.086 0.000 1.120 80 F CA 0.196 58.322 58.000 0.210 0.000 1.232 80 F CB 0.507 39.593 39.000 0.143 0.000 1.175 80 F HN 0.522 nan 8.300 nan 0.000 0.569 81 Y N 3.748 124.174 120.300 0.209 0.000 2.359 81 Y HA 0.190 4.739 4.550 -0.001 0.000 0.334 81 Y C 0.277 176.327 175.900 0.250 0.000 1.058 81 Y CA -0.777 57.402 58.100 0.132 0.000 1.244 81 Y CB 0.152 38.805 38.460 0.322 0.000 1.187 81 Y HN 0.463 nan 8.280 nan 0.000 0.510 82 N N 8.047 126.580 118.700 -0.277 0.000 2.442 82 N HA 0.174 4.914 4.740 -0.001 0.000 0.265 82 N C -0.407 175.085 175.510 -0.031 0.000 1.138 82 N CA 0.123 53.102 53.050 -0.118 0.000 0.956 82 N CB 1.016 39.408 38.487 -0.158 0.000 1.067 82 N HN 0.693 nan 8.380 nan 0.000 0.474 83 I N -1.469 119.166 120.570 0.108 0.000 2.822 83 I HA 0.364 4.534 4.170 -0.001 0.000 0.312 83 I C 0.811 176.943 176.117 0.024 0.000 1.011 83 I CA -0.940 60.419 61.300 0.098 0.000 1.105 83 I CB 1.838 39.874 38.000 0.059 0.000 1.291 83 I HN 0.187 nan 8.210 nan 0.000 0.474 84 K N 2.080 122.486 120.400 0.009 0.000 2.243 84 K HA 0.163 4.483 4.320 -0.001 0.000 0.201 84 K C 0.994 177.582 176.600 -0.021 0.000 1.051 84 K CA 0.523 56.806 56.287 -0.006 0.000 0.970 84 K CB 0.006 32.504 32.500 -0.004 0.000 0.755 84 K HN 0.878 nan 8.250 nan 0.000 0.465 85 G N 1.291 110.069 108.800 -0.037 0.000 2.539 85 G HA2 0.072 4.031 3.960 -0.001 0.000 0.258 85 G HA3 0.072 4.031 3.960 -0.001 0.000 0.258 85 G C -0.937 173.939 174.900 -0.039 0.000 1.202 85 G CA -0.468 44.603 45.100 -0.047 0.000 0.851 85 G HN 0.128 nan 8.290 nan 0.000 0.556 86 E N 0.482 120.658 120.200 -0.040 0.000 2.229 86 E HA 0.240 4.589 4.350 -0.001 0.000 0.283 86 E C 0.244 176.819 176.600 -0.042 0.000 1.030 86 E CA -0.115 56.262 56.400 -0.037 0.000 0.836 86 E CB 0.796 30.474 29.700 -0.037 0.000 1.068 86 E HN 0.333 nan 8.360 nan 0.000 0.401 87 T N 3.495 118.025 114.554 -0.040 0.000 2.923 87 T HA -0.084 4.266 4.350 -0.001 0.000 0.304 87 T C 0.517 175.189 174.700 -0.046 0.000 1.044 87 T CA 0.327 62.401 62.100 -0.043 0.000 1.141 87 T CB 0.082 68.918 68.868 -0.053 0.000 1.023 87 T HN 0.450 nan 8.240 nan 0.000 0.533 88 R N 2.842 123.317 120.500 -0.042 0.000 2.577 88 R HA 0.303 4.643 4.340 -0.001 0.000 0.269 88 R C -0.432 175.839 176.300 -0.049 0.000 1.084 88 R CA -0.631 55.444 56.100 -0.042 0.000 1.163 88 R CB 0.462 30.743 30.300 -0.032 0.000 1.100 88 R HN 0.541 nan 8.270 nan 0.000 0.547 89 N N -0.337 118.331 118.700 -0.053 0.000 2.508 89 N HA 0.305 5.045 4.740 -0.001 0.000 0.285 89 N C -1.241 174.245 175.510 -0.040 0.000 1.144 89 N CA -0.461 52.552 53.050 -0.062 0.000 0.978 89 N CB 1.559 40.004 38.487 -0.071 0.000 1.180 89 N HN 0.440 nan 8.380 nan 0.000 0.484 90 C N 1.835 121.110 119.300 -0.042 0.000 2.563 90 C HA 0.548 5.007 4.460 -0.001 0.000 0.314 90 C C -0.605 174.363 174.990 -0.038 0.000 1.199 90 C CA -0.839 58.164 59.018 -0.025 0.000 1.564 90 C CB 0.474 28.208 27.740 -0.010 0.000 2.173 90 C HN 0.551 nan 8.230 nan 0.000 0.485 91 I N 2.693 123.256 120.570 -0.011 0.000 2.412 91 I HA 0.615 4.785 4.170 -0.001 0.000 0.296 91 I C 0.303 176.432 176.117 0.019 0.000 0.987 91 I CA -0.260 61.039 61.300 -0.002 0.000 1.180 91 I CB 1.027 39.071 38.000 0.073 0.000 1.340 91 I HN 0.790 nan 8.210 nan 0.000 0.455 92 A N 7.741 130.563 122.820 0.004 0.000 2.332 92 A HA 0.784 5.104 4.320 -0.001 0.000 0.300 92 A C -0.610 177.035 177.584 0.102 0.000 1.153 92 A CA -0.471 51.593 52.037 0.046 0.000 0.764 92 A CB 0.729 19.741 19.000 0.021 0.000 1.174 92 A HN 0.619 nan 8.150 nan 0.000 0.467 93 I N 3.316 123.982 120.570 0.159 0.000 2.321 93 I HA 0.314 4.483 4.170 -0.001 0.000 0.291 93 I C -0.634 175.653 176.117 0.282 0.000 0.998 93 I CA -0.286 61.142 61.300 0.213 0.000 1.227 93 I CB 1.375 39.447 38.000 0.120 0.000 1.368 93 I HN 0.471 nan 8.210 nan 0.000 0.466 94 L N 7.635 128.999 121.223 0.236 0.000 2.276 94 L HA 0.521 4.860 4.340 -0.001 0.000 0.286 94 L C -0.778 176.231 176.870 0.232 0.000 1.024 94 L CA -0.626 54.325 54.840 0.185 0.000 0.826 94 L CB 0.270 42.389 42.059 0.101 0.000 1.211 94 L HN 0.743 nan 8.230 nan 0.000 0.422 95 H N 0.025 119.114 119.070 0.032 0.000 3.042 95 H HA 0.304 4.859 4.556 -0.001 0.000 0.345 95 H C -0.747 174.592 175.328 0.019 0.000 1.052 95 H CA -0.945 55.117 56.048 0.024 0.000 1.311 95 H CB 1.080 30.854 29.762 0.021 0.000 1.810 95 H HN 0.592 nan 8.280 nan 0.000 0.505 96 E N 2.457 122.653 120.200 -0.007 0.000 2.328 96 E HA -0.297 4.052 4.350 -0.001 0.000 0.233 96 E C 1.047 177.587 176.600 -0.100 0.000 1.219 96 E CA 1.030 57.404 56.400 -0.043 0.000 0.717 96 E CB -1.471 28.223 29.700 -0.009 0.000 1.210 96 E HN 1.337 nan 8.360 nan 0.000 0.381 97 G N -0.389 108.357 108.800 -0.089 0.000 2.217 97 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.246 97 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.246 97 G C 0.167 174.997 174.900 -0.117 0.000 0.990 97 G CA 0.551 45.605 45.100 -0.078 0.000 0.627 97 G HN 0.344 nan 8.290 nan 0.000 0.522 98 Q N -0.119 119.536 119.800 -0.241 0.000 2.222 98 Q HA 0.598 4.938 4.340 -0.001 0.000 0.252 98 Q C -0.123 175.770 176.000 -0.178 0.000 0.926 98 Q CA -0.355 55.280 55.803 -0.279 0.000 0.899 98 Q CB 1.425 29.847 28.738 -0.527 0.000 1.250 98 Q HN 0.347 nan 8.270 nan 0.000 0.441 99 Q N 1.542 121.308 119.800 -0.057 0.000 2.456 99 Q HA 0.253 4.592 4.340 -0.001 0.000 0.252 99 Q C -1.342 174.703 176.000 0.076 0.000 1.042 99 Q CA -0.235 55.586 55.803 0.031 0.000 0.766 99 Q CB 1.041 29.794 28.738 0.026 0.000 1.196 99 Q HN 0.520 nan 8.270 nan 0.000 0.504 100 T N 3.894 118.547 114.554 0.164 0.000 2.743 100 T HA 0.317 4.666 4.350 -0.001 0.000 0.292 100 T C -0.704 174.064 174.700 0.113 0.000 0.972 100 T CA -0.410 61.791 62.100 0.169 0.000 0.967 100 T CB 0.739 69.782 68.868 0.291 0.000 0.926 100 T HN 0.495 nan 8.240 nan 0.000 0.459 101 E N 2.770 123.016 120.200 0.077 0.000 2.212 101 E HA 0.534 4.884 4.350 -0.001 0.000 0.268 101 E C -0.683 175.944 176.600 0.045 0.000 0.902 101 E CA -0.764 55.670 56.400 0.057 0.000 0.779 101 E CB 2.252 31.979 29.700 0.044 0.000 1.172 101 E HN 0.501 nan 8.360 nan 0.000 0.409 102 I N 3.658 124.252 120.570 0.039 0.000 2.410 102 I HA 0.256 4.425 4.170 -0.001 0.000 0.286 102 I C -0.790 175.338 176.117 0.018 0.000 1.009 102 I CA -0.525 60.792 61.300 0.028 0.000 1.111 102 I CB 0.948 38.966 38.000 0.030 0.000 1.262 102 I HN 0.287 nan 8.210 nan 0.000 0.443 103 L N 6.566 127.798 121.223 0.015 0.000 2.280 103 L HA 0.477 4.816 4.340 -0.001 0.000 0.287 103 L C -0.039 176.832 176.870 0.003 0.000 1.023 103 L CA -0.636 54.210 54.840 0.010 0.000 0.819 103 L CB 1.205 43.273 42.059 0.015 0.000 1.212 103 L HN 0.564 nan 8.230 nan 0.000 0.420 104 E N 1.761 121.959 120.200 -0.004 0.000 2.331 104 E HA 0.044 4.393 4.350 -0.001 0.000 0.272 104 E C 0.371 176.963 176.600 -0.013 0.000 1.036 104 E CA -0.266 56.128 56.400 -0.010 0.000 0.864 104 E CB 1.825 31.515 29.700 -0.018 0.000 1.035 104 E HN 0.518 nan 8.360 nan 0.000 0.408 105 Q N 2.166 121.955 119.800 -0.017 0.000 2.084 105 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 105 Q C 0.592 176.573 176.000 -0.032 0.000 0.978 105 Q CA 1.463 57.253 55.803 -0.022 0.000 0.844 105 Q CB 0.020 28.742 28.738 -0.026 0.000 0.898 105 Q HN 0.792 nan 8.270 nan 0.000 0.426 106 G N 0.157 108.935 108.800 -0.037 0.000 2.631 106 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.504 106 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.504 106 G C -2.706 172.156 174.900 -0.062 0.000 1.306 106 G CA -0.416 44.656 45.100 -0.046 0.000 0.897 106 G HN 0.317 nan 8.290 nan 0.000 0.520 107 P HA 0.400 nan 4.420 nan 0.000 0.276 107 P C -0.528 176.695 177.300 -0.127 0.000 1.261 107 P CA -0.247 62.798 63.100 -0.092 0.000 0.800 107 P CB 1.092 32.735 31.700 -0.095 0.000 1.066 108 E N 0.534 120.657 120.200 -0.127 0.000 2.227 108 E HA 0.296 4.646 4.350 -0.001 0.000 0.282 108 E C -0.422 176.053 176.600 -0.209 0.000 1.015 108 E CA -0.703 55.604 56.400 -0.155 0.000 0.823 108 E CB 0.478 30.110 29.700 -0.114 0.000 1.081 108 E HN 0.242 nan 8.360 nan 0.000 0.396 109 I N 4.477 124.867 120.570 -0.301 0.000 2.342 109 I HA 0.100 4.269 4.170 -0.001 0.000 0.291 109 I C 0.398 176.362 176.117 -0.255 0.000 1.010 109 I CA -0.664 60.402 61.300 -0.390 0.000 1.308 109 I CB 0.348 37.914 38.000 -0.723 0.000 1.400 109 I HN 0.599 nan 8.210 nan 0.000 0.488 110 D N 5.155 125.454 120.400 -0.168 0.000 2.433 110 D HA 0.052 4.692 4.640 -0.001 0.000 0.255 110 D C 0.692 176.948 176.300 -0.075 0.000 1.226 110 D CA -0.332 53.610 54.000 -0.096 0.000 1.015 110 D CB 0.530 41.301 40.800 -0.049 0.000 1.091 110 D HN 0.255 nan 8.370 nan 0.000 0.527 111 N N -0.448 118.232 118.700 -0.032 0.000 2.104 111 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 111 N C 1.632 177.163 175.510 0.034 0.000 1.024 111 N CA 1.284 54.335 53.050 0.001 0.000 0.853 111 N CB -0.205 38.290 38.487 0.013 0.000 1.008 111 N HN 0.536 nan 8.380 nan 0.000 0.424 112 Q N 0.421 120.249 119.800 0.047 0.000 2.079 112 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 112 Q C 1.740 177.816 176.000 0.127 0.000 0.974 112 Q CA 1.028 56.884 55.803 0.088 0.000 0.840 112 Q CB -0.065 28.730 28.738 0.094 0.000 0.898 112 Q HN 0.508 nan 8.270 nan 0.000 0.430 113 E N 0.808 121.080 120.200 0.120 0.000 2.072 113 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 113 E C 2.014 178.641 176.600 0.046 0.000 0.985 113 E CA 0.841 57.346 56.400 0.175 0.000 0.801 113 E CB -0.139 29.646 29.700 0.141 0.000 0.750 113 E HN 0.337 nan 8.360 nan 0.000 0.452 114 A N 1.632 124.470 122.820 0.029 0.000 1.883 114 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 114 A C 2.399 180.167 177.584 0.307 0.000 1.186 114 A CA 1.938 54.069 52.037 0.155 0.000 0.624 114 A CB -0.718 18.308 19.000 0.042 0.000 0.822 114 A HN 0.301 nan 8.150 nan 0.000 0.444 115 A N -0.814 122.106 122.820 0.168 0.000 1.929 115 A HA 0.235 4.555 4.320 -0.001 0.000 0.216 115 A C 2.387 180.022 177.584 0.085 0.000 1.176 115 A CA 1.656 53.773 52.037 0.134 0.000 0.628 115 A CB -1.265 17.795 19.000 0.100 0.000 0.816 115 A HN 0.726 nan 8.150 nan 0.000 0.444 116 G N -1.130 107.688 108.800 0.031 0.000 2.422 116 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 116 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 116 G C 1.446 176.171 174.900 -0.293 0.000 1.146 116 G CA 1.177 46.254 45.100 -0.038 0.000 0.769 116 G HN 0.510 nan 8.290 nan 0.000 0.547 117 F N 1.121 120.717 119.950 -0.590 0.000 2.206 117 F HA 0.055 4.581 4.527 -0.001 0.000 0.298 117 F C 2.364 178.187 175.800 0.038 0.000 1.090 117 F CA 0.582 58.378 58.000 -0.340 0.000 1.323 117 F CB 0.048 38.931 39.000 -0.195 0.000 1.028 117 F HN -0.019 nan 8.300 nan 0.000 0.492 118 I N 0.742 121.355 120.570 0.071 0.000 2.163 118 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 118 I C 2.350 178.447 176.117 -0.035 0.000 1.085 118 I CA 1.521 62.814 61.300 -0.011 0.000 1.347 118 I CB -1.255 36.759 38.000 0.023 0.000 1.044 118 I HN 0.159 nan 8.210 nan 0.000 0.408 119 K N 0.309 120.707 120.400 -0.004 0.000 2.057 119 K HA -0.237 4.083 4.320 -0.001 0.000 0.206 119 K C 2.303 178.896 176.600 -0.013 0.000 1.050 119 K CA 1.517 57.808 56.287 0.007 0.000 0.935 119 K CB -0.441 32.090 32.500 0.052 0.000 0.715 119 K HN 0.333 nan 8.250 nan 0.000 0.439 120 H N -0.873 118.144 119.070 -0.089 0.000 2.290 120 H HA -0.164 4.392 4.556 -0.001 0.000 0.298 120 H C 1.750 176.945 175.328 -0.223 0.000 1.087 120 H CA 2.409 58.401 56.048 -0.092 0.000 1.291 120 H CB -0.564 29.216 29.762 0.030 0.000 1.369 120 H HN 0.267 nan 8.280 nan 0.000 0.492 121 F N 1.405 120.986 119.950 -0.615 0.000 2.126 121 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 121 F C 2.269 177.845 175.800 -0.375 0.000 1.096 121 F CA 1.987 59.608 58.000 -0.631 0.000 1.255 121 F CB -0.282 38.245 39.000 -0.789 0.000 0.997 121 F HN 0.305 nan 8.300 nan 0.000 0.479 122 E N -0.250 119.786 120.200 -0.274 0.000 2.085 122 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 122 E C 2.182 178.589 176.600 -0.321 0.000 0.994 122 E CA 1.738 57.976 56.400 -0.271 0.000 0.801 122 E CB -0.215 29.415 29.700 -0.115 0.000 0.743 122 E HN 0.605 nan 8.360 nan 0.000 0.453 123 Q N 0.231 119.857 119.800 -0.290 0.000 2.084 123 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 123 Q C 2.321 178.123 176.000 -0.330 0.000 0.978 123 Q CA 1.041 56.688 55.803 -0.260 0.000 0.844 123 Q CB -0.091 28.523 28.738 -0.206 0.000 0.898 123 Q HN 0.307 nan 8.270 nan 0.000 0.426 124 L N 0.004 120.943 121.223 -0.473 0.000 2.083 124 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 124 L C 2.120 178.737 176.870 -0.422 0.000 1.083 124 L CA 0.387 54.955 54.840 -0.453 0.000 0.752 124 L CB -0.373 41.370 42.059 -0.528 0.000 0.899 124 L HN 0.267 nan 8.230 nan 0.000 0.433 125 L N -0.009 120.881 121.223 -0.555 0.000 2.189 125 L HA -0.212 4.127 4.340 -0.001 0.000 0.214 125 L C 2.538 179.251 176.870 -0.261 0.000 1.097 125 L CA 1.617 56.185 54.840 -0.454 0.000 0.764 125 L CB -0.806 40.946 42.059 -0.513 0.000 0.900 125 L HN 0.276 nan 8.230 nan 0.000 0.436 126 E N 0.038 120.103 120.200 -0.226 0.000 2.338 126 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 126 E C 1.234 177.761 176.600 -0.121 0.000 1.007 126 E CA 0.765 57.076 56.400 -0.149 0.000 0.849 126 E CB 0.033 29.655 29.700 -0.130 0.000 0.774 126 E HN 0.638 nan 8.360 nan 0.000 0.506 127 K N -0.260 120.055 120.400 -0.141 0.000 2.646 127 K HA 0.223 4.543 4.320 -0.001 0.000 0.206 127 K C 0.129 176.666 176.600 -0.105 0.000 1.069 127 K CA -0.178 56.045 56.287 -0.106 0.000 1.067 127 K CB 0.576 33.015 32.500 -0.101 0.000 0.807 127 K HN -0.071 nan 8.250 nan 0.000 0.482 128 V N -2.700 117.143 119.914 -0.119 0.000 3.078 128 V HA 0.460 4.579 4.120 -0.001 0.000 0.311 128 V C -0.289 175.755 176.094 -0.083 0.000 1.138 128 V CA -0.744 61.489 62.300 -0.111 0.000 1.007 128 V CB 2.167 33.909 31.823 -0.135 0.000 1.045 128 V HN 0.210 nan 8.190 nan 0.000 0.432 129 E N 1.324 121.478 120.200 -0.077 0.000 2.541 129 E HA 0.665 5.015 4.350 -0.001 0.000 0.219 129 E C 0.262 176.834 176.600 -0.046 0.000 0.922 129 E CA 0.585 56.959 56.400 -0.043 0.000 1.095 129 E CB 1.541 31.232 29.700 -0.015 0.000 1.112 129 E HN 1.105 nan 8.360 nan 0.000 0.516 130 A N 0.649 123.430 122.820 -0.064 0.000 2.574 130 A HA 0.611 4.931 4.320 -0.001 0.000 0.297 130 A C -1.331 176.238 177.584 -0.024 0.000 1.062 130 A CA -0.519 51.491 52.037 -0.045 0.000 0.686 130 A CB 1.767 20.722 19.000 -0.075 0.000 1.285 130 A HN -0.029 nan 8.150 nan 0.000 0.403 131 V N 1.109 121.031 119.914 0.013 0.000 2.483 131 V HA 0.708 4.828 4.120 -0.001 0.000 0.297 131 V C 0.248 176.360 176.094 0.030 0.000 1.027 131 V CA -0.198 62.135 62.300 0.055 0.000 0.855 131 V CB 1.544 33.456 31.823 0.148 0.000 0.995 131 V HN 1.463 nan 8.190 nan 0.000 0.424 132 A N 6.622 129.455 122.820 0.022 0.000 2.258 132 A HA 0.850 5.169 4.320 -0.001 0.000 0.316 132 A C -0.595 176.993 177.584 0.007 0.000 1.279 132 A CA -0.387 51.650 52.037 0.000 0.000 0.876 132 A CB 0.320 19.314 19.000 -0.009 0.000 1.170 132 A HN 0.785 nan 8.150 nan 0.000 0.520 133 I N 2.438 122.984 120.570 -0.039 0.000 2.339 133 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 133 I C -0.094 175.966 176.117 -0.094 0.000 0.994 133 I CA -0.032 61.219 61.300 -0.082 0.000 1.191 133 I CB 1.832 39.694 38.000 -0.229 0.000 1.343 133 I HN 0.522 nan 8.210 nan 0.000 0.458 134 S N 3.923 119.617 115.700 -0.009 0.000 2.500 134 S HA 0.902 5.371 4.470 -0.001 0.000 0.301 134 S C 0.080 174.735 174.600 0.092 0.000 1.092 134 S CA -0.529 57.684 58.200 0.021 0.000 1.030 134 S CB 2.029 65.253 63.200 0.040 0.000 1.031 134 S HN 1.104 nan 8.310 nan 0.000 0.483 135 G N 1.907 110.765 108.800 0.098 0.000 2.603 135 G HA2 0.009 3.969 3.960 -0.001 0.000 0.686 135 G HA3 0.009 3.969 3.960 -0.001 0.000 0.686 135 G C -0.329 174.714 174.900 0.239 0.000 1.286 135 G CA -0.501 44.685 45.100 0.143 0.000 0.871 135 G HN 1.259 nan 8.290 nan 0.000 0.568 136 S N -0.878 114.932 115.700 0.184 0.000 2.681 136 S HA 0.771 5.240 4.470 -0.001 0.000 0.270 136 S C 0.580 175.240 174.600 0.100 0.000 1.209 136 S CA -0.804 57.503 58.200 0.178 0.000 0.988 136 S CB 1.307 64.564 63.200 0.095 0.000 1.006 136 S HN 0.963 nan 8.310 nan 0.000 0.558 137 L N 2.219 123.426 121.223 -0.027 0.000 2.331 137 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 137 L C -1.856 174.947 176.870 -0.111 0.000 1.106 137 L CA -1.933 52.806 54.840 -0.169 0.000 0.824 137 L CB 0.217 42.117 42.059 -0.266 0.000 1.142 137 L HN 0.548 nan 8.230 nan 0.000 0.443 138 P HA -0.005 nan 4.420 nan 0.000 0.270 138 P C -0.631 176.565 177.300 -0.174 0.000 1.223 138 P CA -0.476 62.543 63.100 -0.134 0.000 0.785 138 P CB 0.546 32.146 31.700 -0.168 0.000 0.923 139 K N 0.602 120.918 120.400 -0.140 0.000 2.550 139 K HA 0.099 4.419 4.320 -0.001 0.000 0.280 139 K C 1.230 177.723 176.600 -0.177 0.000 0.987 139 K CA 1.253 57.461 56.287 -0.132 0.000 1.048 139 K CB -0.676 31.763 32.500 -0.102 0.000 0.879 139 K HN 0.793 nan 8.250 nan 0.000 0.491 140 G N 2.932 111.640 108.800 -0.152 0.000 2.268 140 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.240 140 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.240 140 G C 0.088 174.872 174.900 -0.194 0.000 1.010 140 G CA 0.142 45.146 45.100 -0.160 0.000 0.618 140 G HN 0.512 nan 8.290 nan 0.000 0.516 141 L N 1.304 122.368 121.223 -0.265 0.000 2.417 141 L HA 0.297 4.636 4.340 -0.001 0.000 0.268 141 L C 1.083 177.857 176.870 -0.160 0.000 1.158 141 L CA -0.810 53.834 54.840 -0.328 0.000 0.819 141 L CB 0.579 42.293 42.059 -0.576 0.000 1.112 141 L HN 0.271 nan 8.230 nan 0.000 0.458 142 N N 1.689 120.351 118.700 -0.063 0.000 2.395 142 N HA -0.070 4.669 4.740 -0.001 0.000 0.246 142 N C 0.655 176.186 175.510 0.035 0.000 1.246 142 N CA 0.350 53.413 53.050 0.021 0.000 0.879 142 N CB 0.972 39.513 38.487 0.091 0.000 1.098 142 N HN 0.615 nan 8.380 nan 0.000 0.444 143 Q N 0.449 120.266 119.800 0.029 0.000 2.226 143 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 143 Q C 0.578 176.621 176.000 0.072 0.000 0.975 143 Q CA 1.476 57.300 55.803 0.034 0.000 0.866 143 Q CB 0.005 28.762 28.738 0.031 0.000 0.915 143 Q HN 0.670 nan 8.270 nan 0.000 0.440 144 D N -1.028 119.427 120.400 0.091 0.000 2.363 144 D HA -0.161 4.478 4.640 -0.001 0.000 0.226 144 D C 1.158 177.532 176.300 0.124 0.000 1.020 144 D CA 0.179 54.242 54.000 0.105 0.000 0.892 144 D CB -0.299 40.555 40.800 0.089 0.000 0.900 144 D HN 0.224 nan 8.370 nan 0.000 0.531 145 Y N 0.519 120.807 120.300 -0.021 0.000 2.128 145 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 145 Y C 1.514 177.421 175.900 0.013 0.000 1.154 145 Y CA 1.675 59.748 58.100 -0.045 0.000 1.149 145 Y CB -0.367 38.010 38.460 -0.138 0.000 0.976 145 Y HN -0.080 nan 8.280 nan 0.000 0.505 146 Y N -0.865 119.499 120.300 0.107 0.000 2.224 146 Y HA -0.197 4.352 4.550 -0.001 0.000 0.289 146 Y C 2.557 178.448 175.900 -0.016 0.000 1.146 146 Y CA 0.709 58.822 58.100 0.022 0.000 1.182 146 Y CB -1.340 37.158 38.460 0.063 0.000 0.983 146 Y HN 0.194 nan 8.280 nan 0.000 0.524 147 A N -0.101 122.827 122.820 0.179 0.000 1.877 147 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 147 A C 2.227 179.851 177.584 0.067 0.000 1.186 147 A CA 1.555 53.677 52.037 0.142 0.000 0.620 147 A CB -0.557 18.533 19.000 0.150 0.000 0.822 147 A HN 0.357 nan 8.150 nan 0.000 0.443 148 Q N -0.280 119.506 119.800 -0.022 0.000 2.077 148 Q HA -0.191 4.149 4.340 -0.001 0.000 0.206 148 Q C 2.170 178.070 176.000 -0.167 0.000 0.989 148 Q CA 1.774 57.502 55.803 -0.125 0.000 0.853 148 Q CB -0.527 28.074 28.738 -0.227 0.000 0.907 148 Q HN 0.770 nan 8.270 nan 0.000 0.418 149 I N 0.332 120.773 120.570 -0.216 0.000 2.226 149 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 149 I C 2.289 178.355 176.117 -0.085 0.000 1.100 149 I CA 0.937 62.073 61.300 -0.274 0.000 1.374 149 I CB -0.216 37.549 38.000 -0.390 0.000 1.057 149 I HN 0.113 nan 8.210 nan 0.000 0.413 150 I N 0.293 120.852 120.570 -0.017 0.000 2.315 150 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 150 I C 2.561 178.685 176.117 0.011 0.000 1.117 150 I CA 1.203 62.531 61.300 0.046 0.000 1.404 150 I CB -0.440 37.613 38.000 0.088 0.000 1.071 150 I HN 0.298 nan 8.210 nan 0.000 0.419 151 E N 1.326 121.460 120.200 -0.108 0.000 2.070 151 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 151 E C 2.346 178.779 176.600 -0.279 0.000 1.004 151 E CA 1.394 57.502 56.400 -0.487 0.000 0.805 151 E CB 0.110 29.384 29.700 -0.709 0.000 0.744 151 E HN 0.262 nan 8.360 nan 0.000 0.451 152 R N 0.320 120.754 120.500 -0.110 0.000 2.081 152 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 152 R C 2.498 178.819 176.300 0.035 0.000 1.131 152 R CA 1.324 57.421 56.100 -0.005 0.000 0.960 152 R CB -1.468 28.922 30.300 0.150 0.000 0.856 152 R HN 0.394 nan 8.270 nan 0.000 0.436 153 C N 0.941 120.303 119.300 0.104 0.000 2.453 153 C HA -0.032 4.428 4.460 -0.001 0.000 0.277 153 C C 2.663 177.675 174.990 0.037 0.000 1.262 153 C CA 0.340 59.410 59.018 0.086 0.000 1.718 153 C CB -0.625 27.197 27.740 0.138 0.000 2.031 153 C HN 0.463 nan 8.230 nan 0.000 0.480 154 Q N 1.177 120.996 119.800 0.032 0.000 2.135 154 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 154 Q C 1.859 177.869 176.000 0.017 0.000 0.981 154 Q CA 1.322 57.155 55.803 0.050 0.000 0.856 154 Q CB -0.613 28.194 28.738 0.116 0.000 0.902 154 Q HN 0.674 nan 8.270 nan 0.000 0.425 155 N N 0.476 119.155 118.700 -0.035 0.000 2.223 155 N HA -0.111 4.628 4.740 -0.001 0.000 0.185 155 N C 1.209 176.706 175.510 -0.021 0.000 1.016 155 N CA 0.956 53.984 53.050 -0.037 0.000 0.863 155 N CB 0.043 38.489 38.487 -0.069 0.000 0.983 155 N HN 0.084 nan 8.380 nan 0.000 0.429 156 K N -0.307 120.080 120.400 -0.022 0.000 2.358 156 K HA 0.198 4.517 4.320 -0.001 0.000 0.197 156 K C 0.526 177.121 176.600 -0.008 0.000 1.025 156 K CA 0.060 56.331 56.287 -0.028 0.000 1.104 156 K CB 0.234 32.699 32.500 -0.058 0.000 0.855 156 K HN 0.204 nan 8.250 nan 0.000 0.531 157 G N 1.705 110.512 108.800 0.012 0.000 2.249 157 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.273 157 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.273 157 G C -0.027 174.893 174.900 0.033 0.000 1.036 157 G CA 0.309 45.426 45.100 0.029 0.000 0.824 157 G HN 0.106 nan 8.290 nan 0.000 0.504 158 V N 2.465 122.394 119.914 0.025 0.000 2.350 158 V HA 0.409 4.529 4.120 -0.001 0.000 0.276 158 V C -1.156 174.966 176.094 0.046 0.000 1.028 158 V CA -1.580 60.735 62.300 0.024 0.000 0.860 158 V CB 1.550 33.368 31.823 -0.009 0.000 0.990 158 V HN 0.274 nan 8.190 nan 0.000 0.453 159 P HA 0.148 nan 4.420 nan 0.000 0.269 159 P C -0.761 176.570 177.300 0.051 0.000 1.209 159 P CA 0.062 63.199 63.100 0.061 0.000 0.776 159 P CB 1.146 32.886 31.700 0.066 0.000 0.876 160 V N 4.505 124.453 119.914 0.057 0.000 2.409 160 V HA 0.252 4.371 4.120 -0.001 0.000 0.291 160 V C 0.363 176.471 176.094 0.023 0.000 1.020 160 V CA -0.570 61.755 62.300 0.041 0.000 0.848 160 V CB 1.282 33.131 31.823 0.044 0.000 0.990 160 V HN 0.329 nan 8.190 nan 0.000 0.430 161 I N 6.040 126.609 120.570 -0.002 0.000 2.297 161 I HA 0.384 4.554 4.170 -0.001 0.000 0.291 161 I C -0.371 175.722 176.117 -0.040 0.000 1.033 161 I CA -0.058 61.229 61.300 -0.022 0.000 1.253 161 I CB 1.314 39.288 38.000 -0.044 0.000 1.396 161 I HN 0.450 nan 8.210 nan 0.000 0.476 162 L N 6.954 128.153 121.223 -0.041 0.000 2.287 162 L HA 0.547 4.886 4.340 -0.001 0.000 0.287 162 L C -0.766 176.067 176.870 -0.062 0.000 1.022 162 L CA 0.025 54.816 54.840 -0.082 0.000 0.814 162 L CB 1.181 43.184 42.059 -0.092 0.000 1.217 162 L HN 0.477 nan 8.230 nan 0.000 0.420 163 D N 4.836 125.192 120.400 -0.074 0.000 2.434 163 D HA 0.404 5.043 4.640 -0.001 0.000 0.275 163 D C -0.834 175.451 176.300 -0.025 0.000 1.172 163 D CA -0.200 53.780 54.000 -0.034 0.000 0.916 163 D CB 0.420 41.209 40.800 -0.019 0.000 1.041 163 D HN 0.704 nan 8.370 nan 0.000 0.501 164 C N 0.485 119.777 119.300 -0.014 0.000 3.259 164 C HA 1.007 5.467 4.460 -0.001 0.000 0.328 164 C C -0.363 174.662 174.990 0.059 0.000 1.425 164 C CA -0.633 58.408 59.018 0.039 0.000 1.465 164 C CB 1.269 29.047 27.740 0.064 0.000 1.890 164 C HN 0.465 nan 8.230 nan 0.000 0.450 165 S N -0.792 114.959 115.700 0.084 0.000 2.671 165 S HA 0.909 5.378 4.470 -0.001 0.000 0.277 165 S C 0.325 174.978 174.600 0.088 0.000 1.165 165 S CA 0.460 58.709 58.200 0.081 0.000 0.822 165 S CB 0.651 63.892 63.200 0.068 0.000 1.150 165 S HN 3.008 nan 8.310 nan 0.000 0.479 166 G N 1.464 110.314 108.800 0.084 0.000 2.611 166 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.301 166 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.301 166 G C 1.143 176.089 174.900 0.078 0.000 1.233 166 G CA 1.080 46.225 45.100 0.077 0.000 0.993 166 G HN 1.969 nan 8.290 nan 0.000 0.553 167 A N -1.733 121.128 122.820 0.068 0.000 2.015 167 A HA 0.188 4.508 4.320 -0.001 0.000 0.219 167 A C 2.559 180.192 177.584 0.082 0.000 1.163 167 A CA 2.921 54.996 52.037 0.064 0.000 0.646 167 A CB -0.835 18.195 19.000 0.049 0.000 0.806 167 A HN 1.137 nan 8.150 nan 0.000 0.448 168 T N 0.058 114.673 114.554 0.102 0.000 2.737 168 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 168 T C 1.844 176.645 174.700 0.168 0.000 1.038 168 T CA 1.532 63.723 62.100 0.152 0.000 1.144 168 T CB -0.341 68.639 68.868 0.186 0.000 0.866 168 T HN 0.331 nan 8.240 nan 0.000 0.434 169 L N 1.237 122.539 121.223 0.132 0.000 2.027 169 L HA -0.022 4.317 4.340 -0.001 0.000 0.206 169 L C 2.544 179.478 176.870 0.106 0.000 1.074 169 L CA 1.828 56.738 54.840 0.116 0.000 0.745 169 L CB -0.960 41.165 42.059 0.110 0.000 0.898 169 L HN 0.129 nan 8.230 nan 0.000 0.433 170 Q N -0.772 119.082 119.800 0.090 0.000 2.096 170 Q HA -0.238 4.101 4.340 -0.001 0.000 0.208 170 Q C 2.070 178.102 176.000 0.052 0.000 0.993 170 Q CA 3.020 58.857 55.803 0.058 0.000 0.862 170 Q CB -0.630 28.135 28.738 0.046 0.000 0.915 170 Q HN 0.577 nan 8.270 nan 0.000 0.416 171 T N -0.533 114.065 114.554 0.073 0.000 2.720 171 T HA -0.131 4.219 4.350 -0.001 0.000 0.268 171 T C 1.761 176.513 174.700 0.086 0.000 1.037 171 T CA 1.416 63.561 62.100 0.075 0.000 1.144 171 T CB -0.369 68.554 68.868 0.091 0.000 0.864 171 T HN 0.116 nan 8.240 nan 0.000 0.444 172 V N 1.551 121.531 119.914 0.110 0.000 2.295 172 V HA -0.102 4.017 4.120 -0.001 0.000 0.246 172 V C 2.488 178.628 176.094 0.075 0.000 1.049 172 V CA 1.406 63.770 62.300 0.108 0.000 1.024 172 V CB -0.686 31.205 31.823 0.113 0.000 0.648 172 V HN 0.459 nan 8.190 nan 0.000 0.447 173 L N -0.335 120.926 121.223 0.065 0.000 2.127 173 L HA -0.227 4.112 4.340 -0.001 0.000 0.211 173 L C 2.439 179.304 176.870 -0.008 0.000 1.089 173 L CA 1.684 56.543 54.840 0.032 0.000 0.757 173 L CB -0.600 41.462 42.059 0.005 0.000 0.899 173 L HN 0.410 nan 8.230 nan 0.000 0.434 174 E N -0.070 120.129 120.200 -0.002 0.000 2.285 174 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 174 E C 0.700 177.293 176.600 -0.012 0.000 0.997 174 E CA 0.033 56.424 56.400 -0.015 0.000 0.845 174 E CB 0.045 29.742 29.700 -0.005 0.000 0.782 174 E HN 0.525 nan 8.360 nan 0.000 0.491 175 N N 0.587 119.291 118.700 0.007 0.000 2.493 175 N HA 0.038 4.777 4.740 -0.001 0.000 0.275 175 N C -1.836 173.636 175.510 -0.064 0.000 1.186 175 N CA -1.290 51.760 53.050 -0.001 0.000 0.978 175 N CB 1.095 39.619 38.487 0.063 0.000 1.184 175 N HN -0.318 nan 8.380 nan 0.000 0.487 176 P HA -0.021 nan 4.420 nan 0.000 0.231 176 P C -0.748 176.300 177.300 -0.421 0.000 1.168 176 P CA 0.904 63.794 63.100 -0.349 0.000 0.779 176 P CB -0.031 31.355 31.700 -0.522 0.000 0.844 177 Y N 1.274 121.591 120.300 0.028 0.000 2.425 177 Y HA 0.276 4.825 4.550 -0.001 0.000 0.347 177 Y C 1.022 176.944 175.900 0.037 0.000 0.976 177 Y CA -0.633 57.486 58.100 0.031 0.000 1.190 177 Y CB 0.389 38.867 38.460 0.031 0.000 1.136 177 Y HN -0.291 nan 8.280 nan 0.000 0.517 178 K N 5.496 125.983 120.400 0.145 0.000 2.130 178 K HA 0.415 4.735 4.320 -0.001 0.000 0.268 178 K C -2.581 174.082 176.600 0.105 0.000 0.983 178 K CA -2.198 54.149 56.287 0.101 0.000 0.893 178 K CB 1.004 33.546 32.500 0.069 0.000 1.066 178 K HN 0.334 nan 8.250 nan 0.000 0.450 179 P HA 0.125 nan 4.420 nan 0.000 0.273 179 P C 0.136 177.490 177.300 0.091 0.000 1.250 179 P CA -0.146 62.999 63.100 0.075 0.000 0.793 179 P CB 0.608 32.340 31.700 0.053 0.000 1.011 180 T N -1.089 113.522 114.554 0.095 0.000 3.031 180 T HA 0.122 4.471 4.350 -0.001 0.000 0.254 180 T C 0.642 175.447 174.700 0.175 0.000 1.060 180 T CA 0.660 62.840 62.100 0.133 0.000 1.135 180 T CB 0.066 69.013 68.868 0.133 0.000 0.896 180 T HN 0.215 nan 8.240 nan 0.000 0.472 181 V N 2.950 122.936 119.914 0.120 0.000 2.577 181 V HA 0.581 4.701 4.120 -0.001 0.000 0.303 181 V C -0.624 175.507 176.094 0.062 0.000 1.042 181 V CA -1.382 60.986 62.300 0.114 0.000 0.872 181 V CB 1.812 33.646 31.823 0.018 0.000 0.998 181 V HN 0.390 nan 8.190 nan 0.000 0.423 182 I N 1.800 122.411 120.570 0.068 0.000 2.846 182 I HA 0.803 4.972 4.170 -0.001 0.000 0.307 182 I C -0.272 175.851 176.117 0.009 0.000 1.053 182 I CA -0.936 60.385 61.300 0.034 0.000 1.050 182 I CB 2.334 40.369 38.000 0.057 0.000 1.239 182 I HN 0.730 nan 8.210 nan 0.000 0.439 183 K N 1.989 122.386 120.400 -0.005 0.000 3.301 183 K HA 0.478 4.798 4.320 -0.001 0.000 0.170 183 K C -2.937 173.657 176.600 -0.010 0.000 1.061 183 K CA -1.128 55.149 56.287 -0.016 0.000 0.807 183 K CB 0.276 32.760 32.500 -0.028 0.000 0.889 183 K HN 0.392 nan 8.250 nan 0.000 0.564 184 P HA 0.004 nan 4.420 nan 0.000 0.275 184 P C -0.800 176.497 177.300 -0.005 0.000 1.227 184 P CA -0.296 62.800 63.100 -0.006 0.000 0.781 184 P CB 0.699 32.387 31.700 -0.020 0.000 0.906 185 N N 2.429 121.139 118.700 0.017 0.000 2.399 185 N HA -0.011 4.729 4.740 -0.001 0.000 0.250 185 N C 1.218 176.749 175.510 0.036 0.000 1.272 185 N CA -0.395 52.673 53.050 0.030 0.000 0.928 185 N CB 0.027 38.536 38.487 0.037 0.000 1.158 185 N HN 0.422 nan 8.380 nan 0.000 0.463 186 I N -0.436 120.169 120.570 0.059 0.000 2.185 186 I HA -0.351 3.819 4.170 -0.001 0.000 0.246 186 I C 2.146 178.369 176.117 0.176 0.000 1.088 186 I CA 1.768 63.127 61.300 0.099 0.000 1.347 186 I CB -0.321 37.759 38.000 0.133 0.000 1.041 186 I HN 0.734 nan 8.210 nan 0.000 0.415 187 S N 0.304 116.085 115.700 0.136 0.000 2.356 187 S HA -0.266 4.204 4.470 -0.001 0.000 0.223 187 S C 1.853 176.535 174.600 0.137 0.000 1.032 187 S CA 1.982 60.266 58.200 0.141 0.000 1.005 187 S CB -0.374 62.879 63.200 0.088 0.000 0.867 187 S HN 0.596 nan 8.310 nan 0.000 0.449 188 E N 0.476 120.733 120.200 0.094 0.000 2.077 188 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 188 E C 2.106 178.762 176.600 0.093 0.000 0.989 188 E CA 1.287 57.739 56.400 0.087 0.000 0.800 188 E CB -0.343 29.397 29.700 0.066 0.000 0.746 188 E HN 0.456 nan 8.360 nan 0.000 0.452 189 L N 0.281 121.521 121.223 0.028 0.000 1.990 189 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 189 L C 2.029 178.896 176.870 -0.005 0.000 1.072 189 L CA 1.876 56.677 54.840 -0.065 0.000 0.755 189 L CB -0.605 41.285 42.059 -0.283 0.000 0.889 189 L HN 0.098 nan 8.230 nan 0.000 0.432 190 Y N -0.205 120.154 120.300 0.098 0.000 2.373 190 Y HA -0.118 4.431 4.550 -0.001 0.000 0.293 190 Y C 2.715 178.666 175.900 0.086 0.000 1.129 190 Y CA 1.397 59.551 58.100 0.090 0.000 1.226 190 Y CB -0.475 38.014 38.460 0.047 0.000 1.000 190 Y HN 0.390 nan 8.280 nan 0.000 0.549 191 Q N -0.303 119.627 119.800 0.217 0.000 2.119 191 Q HA -0.137 4.202 4.340 -0.001 0.000 0.201 191 Q C 2.153 178.231 176.000 0.130 0.000 0.972 191 Q CA 1.145 57.036 55.803 0.146 0.000 0.847 191 Q CB -0.254 28.552 28.738 0.114 0.000 0.903 191 Q HN 0.485 nan 8.270 nan 0.000 0.433 192 L N 0.163 121.478 121.223 0.152 0.000 2.131 192 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 192 L C 1.897 178.828 176.870 0.102 0.000 1.092 192 L CA 0.945 55.873 54.840 0.146 0.000 0.759 192 L CB -0.122 42.087 42.059 0.250 0.000 0.903 192 L HN 0.250 nan 8.230 nan 0.000 0.435 193 L N -0.907 120.401 121.223 0.142 0.000 2.592 193 L HA 0.053 4.393 4.340 -0.001 0.000 0.227 193 L C 0.672 177.600 176.870 0.096 0.000 1.127 193 L CA -0.099 54.805 54.840 0.106 0.000 0.884 193 L CB -0.237 41.926 42.059 0.175 0.000 1.065 193 L HN 0.367 nan 8.230 nan 0.000 0.457 194 N N 1.305 120.066 118.700 0.101 0.000 2.721 194 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 194 N C -0.249 175.312 175.510 0.086 0.000 1.072 194 N CA 0.740 53.839 53.050 0.081 0.000 0.710 194 N CB -0.573 37.944 38.487 0.051 0.000 0.993 194 N HN 0.486 nan 8.380 nan 0.000 0.547 195 Q N -0.631 119.249 119.800 0.132 0.000 2.351 195 Q HA 0.599 4.938 4.340 -0.001 0.000 0.273 195 Q C -2.374 173.668 176.000 0.070 0.000 1.077 195 Q CA -1.930 53.944 55.803 0.117 0.000 0.843 195 Q CB 1.386 30.244 28.738 0.200 0.000 1.367 195 Q HN 0.165 nan 8.270 nan 0.000 0.449 196 P HA 0.011 nan 4.420 nan 0.000 0.272 196 P C -0.929 176.153 177.300 -0.365 0.000 1.223 196 P CA -0.372 62.656 63.100 -0.121 0.000 0.784 196 P CB 0.425 32.054 31.700 -0.119 0.000 0.923 197 L N 2.203 123.215 121.223 -0.352 0.000 2.455 197 L HA 0.211 4.550 4.340 -0.001 0.000 0.272 197 L C -0.109 176.361 176.870 -0.666 0.000 1.174 197 L CA 0.691 55.163 54.840 -0.614 0.000 0.869 197 L CB 0.005 41.955 42.059 -0.182 0.000 1.130 197 L HN 0.259 nan 8.230 nan 0.000 0.474 198 D N 3.987 123.778 120.400 -1.015 0.000 2.476 198 D HA 0.143 4.783 4.640 -0.001 0.000 0.251 198 D C 0.043 176.214 176.300 -0.214 0.000 1.291 198 D CA -0.276 53.438 54.000 -0.476 0.000 0.939 198 D CB 1.290 41.853 40.800 -0.396 0.000 1.221 198 D HN 0.688 nan 8.370 nan 0.000 0.567 199 E N 0.846 120.973 120.200 -0.121 0.000 2.502 199 E HA 0.008 4.358 4.350 -0.001 0.000 0.194 199 E C 0.858 177.410 176.600 -0.081 0.000 1.062 199 E CA -0.007 56.360 56.400 -0.056 0.000 0.867 199 E CB 0.342 30.017 29.700 -0.043 0.000 0.888 199 E HN 0.442 nan 8.360 nan 0.000 0.510 200 S N 0.592 116.238 115.700 -0.090 0.000 2.579 200 S HA 0.012 4.481 4.470 -0.001 0.000 0.275 200 S C 1.066 175.578 174.600 -0.146 0.000 1.345 200 S CA -0.601 57.541 58.200 -0.095 0.000 1.031 200 S CB 1.288 64.441 63.200 -0.079 0.000 0.892 200 S HN 0.129 nan 8.310 nan 0.000 0.529 201 L N 1.653 122.786 121.223 -0.150 0.000 2.056 201 L HA 0.028 4.367 4.340 -0.001 0.000 0.207 201 L C 2.591 179.319 176.870 -0.236 0.000 1.078 201 L CA 2.115 56.824 54.840 -0.218 0.000 0.749 201 L CB -1.109 40.879 42.059 -0.119 0.000 0.901 201 L HN 1.020 nan 8.230 nan 0.000 0.433 202 E N -0.888 119.221 120.200 -0.151 0.000 2.077 202 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 202 E C 2.225 178.757 176.600 -0.114 0.000 0.989 202 E CA 1.506 57.828 56.400 -0.130 0.000 0.800 202 E CB -0.090 29.562 29.700 -0.080 0.000 0.746 202 E HN 0.703 nan 8.360 nan 0.000 0.452 203 S N 0.253 115.904 115.700 -0.082 0.000 2.383 203 S HA -0.129 4.341 4.470 -0.001 0.000 0.227 203 S C 2.117 176.722 174.600 0.009 0.000 1.026 203 S CA 0.743 58.942 58.200 -0.003 0.000 0.981 203 S CB -0.479 62.736 63.200 0.024 0.000 0.818 203 S HN 0.272 nan 8.310 nan 0.000 0.472 204 L N 1.029 122.159 121.223 -0.155 0.000 2.046 204 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 204 L C 2.908 179.628 176.870 -0.249 0.000 1.077 204 L CA 1.552 56.162 54.840 -0.383 0.000 0.747 204 L CB -0.417 41.019 42.059 -1.039 0.000 0.896 204 L HN 0.313 nan 8.230 nan 0.000 0.432 205 K N -0.579 119.667 120.400 -0.257 0.000 2.009 205 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 205 K C 2.193 178.812 176.600 0.032 0.000 1.049 205 K CA 1.301 57.469 56.287 -0.198 0.000 0.929 205 K CB -0.177 31.915 32.500 -0.679 0.000 0.714 205 K HN 0.301 nan 8.250 nan 0.000 0.440 206 Q N 0.012 119.814 119.800 0.003 0.000 2.135 206 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 206 Q C 2.173 178.252 176.000 0.132 0.000 0.981 206 Q CA 1.639 57.488 55.803 0.078 0.000 0.856 206 Q CB -0.268 28.503 28.738 0.056 0.000 0.902 206 Q HN 0.349 nan 8.270 nan 0.000 0.425 207 A N 0.876 123.758 122.820 0.104 0.000 1.873 207 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 207 A C 2.234 179.934 177.584 0.194 0.000 1.186 207 A CA 1.690 53.788 52.037 0.102 0.000 0.616 207 A CB -0.707 18.206 19.000 -0.145 0.000 0.823 207 A HN 0.296 nan 8.150 nan 0.000 0.442 208 V N -2.957 117.040 119.914 0.139 0.000 3.305 208 V HA 0.022 4.141 4.120 -0.001 0.000 0.269 208 V C 1.408 177.675 176.094 0.289 0.000 1.157 208 V CA 1.962 64.324 62.300 0.102 0.000 1.157 208 V CB -0.310 31.586 31.823 0.123 0.000 0.772 208 V HN 0.297 nan 8.190 nan 0.000 0.498 209 S N -0.317 115.569 115.700 0.309 0.000 2.540 209 S HA 0.233 4.703 4.470 -0.001 0.000 0.218 209 S C 0.716 175.451 174.600 0.224 0.000 0.977 209 S CA -0.345 58.019 58.200 0.273 0.000 0.918 209 S CB -0.109 63.263 63.200 0.287 0.000 0.806 209 S HN 0.685 nan 8.310 nan 0.000 0.496 210 Q N 1.493 121.445 119.800 0.254 0.000 2.394 210 Q HA 0.154 4.493 4.340 -0.001 0.000 0.248 210 Q C -1.822 174.220 176.000 0.071 0.000 0.992 210 Q CA -1.530 54.357 55.803 0.140 0.000 0.888 210 Q CB -0.266 28.537 28.738 0.108 0.000 1.257 210 Q HN 0.014 nan 8.270 nan 0.000 0.462 211 P HA -0.200 nan 4.420 nan 0.000 0.217 211 P C 1.419 178.652 177.300 -0.112 0.000 1.151 211 P CA 0.848 63.930 63.100 -0.031 0.000 0.849 211 P CB 0.108 31.788 31.700 -0.034 0.000 0.787 212 L N -1.441 119.621 121.223 -0.268 0.000 2.081 212 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 212 L C 1.428 178.013 176.870 -0.476 0.000 1.080 212 L CA 1.886 56.437 54.840 -0.483 0.000 0.754 212 L CB -1.237 40.325 42.059 -0.830 0.000 0.893 212 L HN -0.101 nan 8.230 nan 0.000 0.433 213 F N -0.300 119.665 119.950 0.025 0.000 2.660 213 F HA 0.270 4.796 4.527 -0.001 0.000 0.297 213 F C 0.994 176.803 175.800 0.015 0.000 1.132 213 F CA -0.879 57.136 58.000 0.026 0.000 1.372 213 F CB -0.977 38.045 39.000 0.037 0.000 1.003 213 F HN 0.017 nan 8.300 nan 0.000 0.524 214 E N 0.451 120.705 120.200 0.090 0.000 2.452 214 E HA 0.252 4.602 4.350 -0.001 0.000 0.261 214 E C 1.292 177.917 176.600 0.041 0.000 0.987 214 E CA 0.772 57.203 56.400 0.051 0.000 0.926 214 E CB 0.355 30.062 29.700 0.012 0.000 0.934 214 E HN 0.525 nan 8.360 nan 0.000 0.452 215 G N 3.362 112.171 108.800 0.015 0.000 2.148 215 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 215 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 215 G C 0.145 175.059 174.900 0.023 0.000 0.981 215 G CA -0.028 45.074 45.100 0.002 0.000 0.670 215 G HN 0.500 nan 8.290 nan 0.000 0.528 216 I N 0.798 121.394 120.570 0.044 0.000 2.312 216 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 216 I C 1.449 177.585 176.117 0.032 0.000 1.008 216 I CA -0.247 61.094 61.300 0.068 0.000 1.226 216 I CB 1.485 39.555 38.000 0.117 0.000 1.371 216 I HN 0.330 nan 8.210 nan 0.000 0.468 217 E N 6.086 126.317 120.200 0.050 0.000 2.058 217 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 217 E C -0.313 176.304 176.600 0.028 0.000 0.997 217 E CA 1.440 57.850 56.400 0.016 0.000 0.801 217 E CB 0.271 30.034 29.700 0.105 0.000 0.746 217 E HN 0.588 nan 8.360 nan 0.000 0.450 218 W N -0.024 121.325 121.300 0.082 0.000 2.600 218 W HA 0.508 5.167 4.660 -0.001 0.000 0.325 218 W C -1.109 175.399 176.519 -0.018 0.000 1.034 218 W CA -0.710 56.656 57.345 0.035 0.000 1.226 218 W CB 1.388 30.825 29.460 -0.038 0.000 1.379 218 W HN -0.061 nan 8.180 nan 0.000 0.466 219 I N 5.882 126.599 120.570 0.246 0.000 2.411 219 I HA 0.347 4.516 4.170 -0.001 0.000 0.284 219 I C -0.480 175.703 176.117 0.109 0.000 1.012 219 I CA -0.650 60.708 61.300 0.097 0.000 1.119 219 I CB 0.861 38.838 38.000 -0.039 0.000 1.261 219 I HN 0.187 nan 8.210 nan 0.000 0.448 220 I N 7.075 127.687 120.570 0.070 0.000 2.354 220 I HA 0.357 4.526 4.170 -0.001 0.000 0.286 220 I C -0.564 175.566 176.117 0.022 0.000 1.007 220 I CA -0.798 60.526 61.300 0.040 0.000 1.167 220 I CB 1.596 39.570 38.000 -0.043 0.000 1.320 220 I HN 0.171 nan 8.210 nan 0.000 0.458 221 V N 5.101 125.055 119.914 0.067 0.000 2.334 221 V HA 0.189 4.309 4.120 -0.001 0.000 0.281 221 V C 0.466 176.619 176.094 0.097 0.000 1.016 221 V CA -0.461 61.892 62.300 0.089 0.000 0.832 221 V CB 1.559 33.481 31.823 0.164 0.000 0.999 221 V HN 0.800 nan 8.190 nan 0.000 0.439 222 S N 4.930 120.661 115.700 0.052 0.000 2.516 222 S HA 0.304 4.773 4.470 -0.001 0.000 0.282 222 S C 0.667 175.304 174.600 0.061 0.000 1.286 222 S CA -0.315 57.913 58.200 0.045 0.000 1.066 222 S CB 0.206 63.420 63.200 0.023 0.000 0.884 222 S HN 0.619 nan 8.310 nan 0.000 0.491 223 L N 5.250 126.511 121.223 0.063 0.000 2.741 223 L HA 0.353 4.693 4.340 -0.001 0.000 0.237 223 L C 1.505 178.396 176.870 0.035 0.000 1.178 223 L CA 0.062 54.936 54.840 0.057 0.000 0.973 223 L CB -1.111 40.988 42.059 0.066 0.000 1.255 223 L HN 1.047 nan 8.230 nan 0.000 0.498 224 G N 1.077 109.894 108.800 0.027 0.000 2.596 224 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.258 224 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.258 224 G C 0.767 175.672 174.900 0.009 0.000 1.207 224 G CA 0.253 45.363 45.100 0.017 0.000 0.954 224 G HN 0.216 nan 8.290 nan 0.000 0.551 225 A N -0.687 122.137 122.820 0.006 0.000 2.016 225 A HA 0.245 4.565 4.320 -0.001 0.000 0.217 225 A C 2.069 179.652 177.584 -0.001 0.000 1.162 225 A CA 2.098 54.135 52.037 0.000 0.000 0.662 225 A CB -0.250 18.750 19.000 -0.000 0.000 0.812 225 A HN 0.598 nan 8.150 nan 0.000 0.450 226 Q N -0.838 118.966 119.800 0.006 0.000 2.482 226 Q HA 0.249 4.589 4.340 -0.001 0.000 0.209 226 Q C 1.103 177.110 176.000 0.012 0.000 0.961 226 Q CA 0.468 56.276 55.803 0.008 0.000 0.945 226 Q CB -0.023 28.723 28.738 0.014 0.000 1.012 226 Q HN 0.789 nan 8.270 nan 0.000 0.515 227 G N 0.445 109.249 108.800 0.007 0.000 2.601 227 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.224 227 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.224 227 G C -0.903 174.012 174.900 0.025 0.000 1.171 227 G CA -0.381 44.720 45.100 0.001 0.000 1.009 227 G HN 0.542 nan 8.290 nan 0.000 0.589 228 A N -1.099 121.748 122.820 0.045 0.000 2.583 228 A HA 0.920 5.240 4.320 -0.001 0.000 0.289 228 A C -1.439 176.256 177.584 0.184 0.000 1.151 228 A CA 0.348 52.438 52.037 0.090 0.000 0.695 228 A CB 1.729 20.751 19.000 0.036 0.000 1.290 228 A HN 2.212 nan 8.150 nan 0.000 0.419 229 F N 0.216 120.198 119.950 0.053 0.000 2.547 229 F HA 0.773 5.299 4.527 -0.001 0.000 0.316 229 F C -0.221 175.661 175.800 0.137 0.000 1.121 229 F CA -0.117 57.940 58.000 0.095 0.000 0.911 229 F CB 1.720 40.760 39.000 0.066 0.000 1.179 229 F HN 1.017 nan 8.300 nan 0.000 0.443 230 A N 5.689 128.193 122.820 -0.527 0.000 2.498 230 A HA 0.693 5.013 4.320 -0.001 0.000 0.298 230 A C -1.702 175.667 177.584 -0.358 0.000 1.075 230 A CA -0.942 50.949 52.037 -0.242 0.000 0.714 230 A CB 1.839 20.965 19.000 0.210 0.000 1.299 230 A HN 0.772 nan 8.150 nan 0.000 0.407 231 K N 1.179 121.480 120.400 -0.165 0.000 2.376 231 K HA 0.387 4.706 4.320 -0.001 0.000 0.257 231 K C -1.416 175.034 176.600 -0.250 0.000 0.939 231 K CA -0.368 55.759 56.287 -0.268 0.000 0.809 231 K CB 0.926 33.295 32.500 -0.219 0.000 1.121 231 K HN 0.944 nan 8.250 nan 0.000 0.425 232 H N 5.685 124.389 119.070 -0.611 0.000 2.638 232 H HA 0.157 4.713 4.556 -0.001 0.000 0.317 232 H C -0.021 174.915 175.328 -0.654 0.000 1.006 232 H CA -0.403 55.085 56.048 -0.933 0.000 1.222 232 H CB 0.569 29.454 29.762 -1.461 0.000 1.419 232 H HN 0.867 nan 8.280 nan 0.000 0.489 233 N N 2.494 120.787 118.700 -0.680 0.000 2.394 233 N HA -0.322 4.417 4.740 -0.001 0.000 0.164 233 N C 0.508 175.607 175.510 -0.684 0.000 0.420 233 N CA 2.056 54.708 53.050 -0.665 0.000 1.547 233 N CB -0.931 37.143 38.487 -0.689 0.000 1.343 233 N HN 0.764 nan 8.380 nan 0.000 0.403 234 H N 0.543 119.332 119.070 -0.467 0.000 2.755 234 H HA 0.302 4.858 4.556 -0.001 0.000 0.273 234 H C -0.100 174.807 175.328 -0.703 0.000 1.055 234 H CA 0.433 56.190 56.048 -0.484 0.000 1.191 234 H CB 0.519 30.111 29.762 -0.284 0.000 1.536 234 H HN 0.251 nan 8.280 nan 0.000 0.529 235 T N 1.564 115.750 114.554 -0.612 0.000 2.837 235 T HA 0.351 4.700 4.350 -0.001 0.000 0.285 235 T C -0.264 173.905 174.700 -0.885 0.000 0.984 235 T CA -0.259 61.455 62.100 -0.642 0.000 1.049 235 T CB 0.781 69.338 68.868 -0.518 0.000 0.947 235 T HN -0.095 nan 8.240 nan 0.000 0.472 236 F N 2.125 121.812 119.950 -0.438 0.000 2.458 236 F HA 0.545 5.071 4.527 -0.001 0.000 0.336 236 F C -0.486 175.007 175.800 -0.511 0.000 1.114 236 F CA -1.081 56.672 58.000 -0.411 0.000 0.987 236 F CB 1.126 40.040 39.000 -0.143 0.000 1.130 236 F HN 0.475 nan 8.300 nan 0.000 0.458 237 Y N 1.492 121.779 120.300 -0.021 0.000 2.376 237 Y HA 0.502 5.052 4.550 -0.001 0.000 0.340 237 Y C 0.003 175.900 175.900 -0.004 0.000 0.965 237 Y CA -1.146 56.950 58.100 -0.007 0.000 1.078 237 Y CB 1.729 40.174 38.460 -0.024 0.000 1.193 237 Y HN 0.454 nan 8.280 nan 0.000 0.452 238 R N 2.349 122.986 120.500 0.229 0.000 2.265 238 R HA 0.638 4.977 4.340 -0.001 0.000 0.319 238 R C -1.637 174.725 176.300 0.105 0.000 1.006 238 R CA -0.507 55.715 56.100 0.204 0.000 0.880 238 R CB 0.711 31.124 30.300 0.189 0.000 1.077 238 R HN 0.578 nan 8.270 nan 0.000 0.454 239 V N 5.777 125.731 119.914 0.068 0.000 2.318 239 V HA 0.211 4.330 4.120 -0.001 0.000 0.271 239 V C -0.332 175.753 176.094 -0.015 0.000 1.030 239 V CA -0.859 61.429 62.300 -0.020 0.000 0.844 239 V CB 0.984 32.772 31.823 -0.058 0.000 1.015 239 V HN 0.742 nan 8.190 nan 0.000 0.460 240 N N 5.721 124.403 118.700 -0.030 0.000 2.455 240 N HA 0.593 5.332 4.740 -0.001 0.000 0.280 240 N C -0.403 175.074 175.510 -0.055 0.000 1.055 240 N CA -0.229 52.806 53.050 -0.025 0.000 0.961 240 N CB 2.351 40.831 38.487 -0.011 0.000 1.121 240 N HN 0.784 nan 8.380 nan 0.000 0.476 241 I N -1.219 119.322 120.570 -0.048 0.000 2.846 241 I HA 0.667 4.836 4.170 -0.001 0.000 0.307 241 I C -2.305 173.783 176.117 -0.047 0.000 1.053 241 I CA -2.304 58.957 61.300 -0.065 0.000 1.050 241 I CB 1.869 39.827 38.000 -0.070 0.000 1.239 241 I HN 0.190 nan 8.210 nan 0.000 0.439 242 P HA 0.106 nan 4.420 nan 0.000 0.268 242 P C -0.212 177.072 177.300 -0.027 0.000 1.208 242 P CA 0.058 63.137 63.100 -0.035 0.000 0.777 242 P CB 0.305 31.982 31.700 -0.038 0.000 0.875 250 V N 1.900 121.829 119.914 0.024 0.000 2.439 250 V HA 0.526 4.646 4.120 -0.001 0.000 0.271 250 V C 1.488 177.601 176.094 0.031 0.000 1.040 250 V CA 1.285 63.601 62.300 0.026 0.000 1.002 250 V CB 0.293 32.132 31.823 0.027 0.000 1.000 250 V HN 0.744 nan 8.190 nan 0.000 0.477 251 G N 3.799 112.617 108.800 0.030 0.000 2.205 251 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.180 251 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.180 251 G C 1.041 175.958 174.900 0.027 0.000 1.004 251 G CA 0.266 45.386 45.100 0.033 0.000 0.670 251 G HN 0.590 nan 8.290 nan 0.000 0.496 252 S N 0.329 116.041 115.700 0.020 0.000 2.419 252 S HA 0.035 4.505 4.470 -0.001 0.000 0.233 252 S C 2.525 177.128 174.600 0.005 0.000 1.016 252 S CA 2.041 60.247 58.200 0.010 0.000 0.974 252 S CB -0.416 62.787 63.200 0.005 0.000 0.786 252 S HN 1.163 nan 8.310 nan 0.000 0.492 253 G N 1.683 110.488 108.800 0.008 0.000 2.440 253 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 253 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 253 G C 1.063 175.964 174.900 0.002 0.000 1.154 253 G CA 1.082 46.184 45.100 0.004 0.000 0.767 253 G HN 0.419 nan 8.290 nan 0.000 0.552 254 D N 0.611 121.019 120.400 0.012 0.000 2.117 254 D HA -0.046 4.594 4.640 -0.001 0.000 0.198 254 D C 2.852 179.157 176.300 0.008 0.000 0.982 254 D CA 1.141 55.151 54.000 0.015 0.000 0.828 254 D CB -0.392 40.426 40.800 0.030 0.000 0.967 254 D HN 0.232 nan 8.370 nan 0.000 0.464 255 S N 0.005 115.710 115.700 0.009 0.000 2.368 255 S HA -0.118 4.351 4.470 -0.001 0.000 0.225 255 S C 2.098 176.692 174.600 -0.009 0.000 1.030 255 S CA 1.324 59.526 58.200 0.003 0.000 0.999 255 S CB -0.336 62.867 63.200 0.004 0.000 0.844 255 S HN 0.303 nan 8.310 nan 0.000 0.459 256 T N 2.194 116.737 114.554 -0.018 0.000 2.652 256 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 256 T C 1.957 176.624 174.700 -0.055 0.000 1.039 256 T CA 1.445 63.521 62.100 -0.039 0.000 1.153 256 T CB -0.561 68.281 68.868 -0.042 0.000 0.863 256 T HN 0.198 nan 8.240 nan 0.000 0.428 257 V N 1.963 121.851 119.914 -0.044 0.000 2.282 257 V HA -0.254 3.866 4.120 -0.001 0.000 0.249 257 V C 2.913 178.976 176.094 -0.052 0.000 1.057 257 V CA 1.872 64.142 62.300 -0.051 0.000 1.032 257 V CB -1.371 30.433 31.823 -0.030 0.000 0.645 257 V HN 0.564 nan 8.190 nan 0.000 0.447 258 A N 0.491 123.291 122.820 -0.033 0.000 1.892 258 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 258 A C 2.439 179.996 177.584 -0.045 0.000 1.188 258 A CA 2.251 54.269 52.037 -0.033 0.000 0.631 258 A CB -1.362 17.628 19.000 -0.015 0.000 0.822 258 A HN 0.556 nan 8.150 nan 0.000 0.447 259 G N -0.002 108.775 108.800 -0.038 0.000 2.459 259 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 259 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 259 G C 1.539 176.386 174.900 -0.089 0.000 1.183 259 G CA 1.188 46.267 45.100 -0.035 0.000 0.776 259 G HN 0.486 nan 8.290 nan 0.000 0.552 260 I N 0.916 121.406 120.570 -0.134 0.000 2.163 260 I HA -0.190 3.980 4.170 -0.001 0.000 0.243 260 I C 2.995 179.007 176.117 -0.175 0.000 1.085 260 I CA 1.670 62.843 61.300 -0.211 0.000 1.347 260 I CB -0.518 37.340 38.000 -0.237 0.000 1.044 260 I HN 0.117 nan 8.210 nan 0.000 0.408 261 T N -0.661 113.819 114.554 -0.123 0.000 2.821 261 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 261 T C 2.074 176.706 174.700 -0.113 0.000 1.046 261 T CA 1.589 63.625 62.100 -0.106 0.000 1.139 261 T CB -0.249 68.573 68.868 -0.078 0.000 0.871 261 T HN 0.354 nan 8.240 nan 0.000 0.454 262 S N 1.269 116.909 115.700 -0.101 0.000 2.356 262 S HA -0.090 4.379 4.470 -0.001 0.000 0.223 262 S C 2.442 176.983 174.600 -0.099 0.000 1.032 262 S CA 1.370 59.512 58.200 -0.097 0.000 1.005 262 S CB -0.642 62.513 63.200 -0.075 0.000 0.867 262 S HN 0.510 nan 8.310 nan 0.000 0.449 263 A N 2.354 125.116 122.820 -0.098 0.000 1.873 263 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 263 A C 2.177 179.693 177.584 -0.114 0.000 1.193 263 A CA 1.790 53.770 52.037 -0.097 0.000 0.629 263 A CB -0.951 17.966 19.000 -0.137 0.000 0.826 263 A HN 0.583 nan 8.150 nan 0.000 0.447 264 I N -0.636 119.850 120.570 -0.141 0.000 2.208 264 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 264 I C 2.499 178.489 176.117 -0.212 0.000 1.097 264 I CA 1.575 62.800 61.300 -0.125 0.000 1.363 264 I CB -1.321 36.621 38.000 -0.096 0.000 1.051 264 I HN 0.402 nan 8.210 nan 0.000 0.413 265 L N 1.201 122.301 121.223 -0.205 0.000 2.083 265 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 265 L C 1.817 178.506 176.870 -0.301 0.000 1.083 265 L CA 1.874 56.561 54.840 -0.255 0.000 0.752 265 L CB -0.577 41.340 42.059 -0.238 0.000 0.899 265 L HN 0.255 nan 8.230 nan 0.000 0.433 266 N N -1.096 117.484 118.700 -0.200 0.000 2.280 266 N HA -0.008 4.732 4.740 -0.001 0.000 0.192 266 N C -0.350 175.140 175.510 -0.033 0.000 1.109 266 N CA 0.430 53.433 53.050 -0.079 0.000 0.855 266 N CB -0.090 38.394 38.487 -0.005 0.000 0.974 266 N HN 0.517 nan 8.380 nan 0.000 0.482 267 H N 0.141 119.244 119.070 0.056 0.000 2.741 267 H HA -0.146 4.410 4.556 -0.001 0.000 0.305 267 H C -0.374 174.990 175.328 0.060 0.000 1.169 267 H CA 0.517 56.601 56.048 0.061 0.000 1.144 267 H CB -1.972 27.826 29.762 0.060 0.000 1.397 267 H HN 0.337 nan 8.280 nan 0.000 0.409 268 E N 1.638 121.899 120.200 0.101 0.000 2.437 268 E HA 0.013 4.363 4.350 -0.001 0.000 0.263 268 E C 0.871 177.541 176.600 0.118 0.000 1.030 268 E CA 0.011 56.466 56.400 0.091 0.000 0.934 268 E CB 0.448 30.179 29.700 0.052 0.000 0.943 268 E HN 0.514 nan 8.360 nan 0.000 0.444 269 N N 2.096 120.867 118.700 0.120 0.000 2.288 269 N HA -0.065 4.674 4.740 -0.001 0.000 0.237 269 N C 0.044 175.645 175.510 0.151 0.000 1.311 269 N CA -0.139 52.995 53.050 0.141 0.000 0.909 269 N CB 0.444 38.996 38.487 0.109 0.000 1.167 269 N HN 0.270 nan 8.380 nan 0.000 0.476 270 D N -1.023 119.500 120.400 0.205 0.000 2.104 270 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 270 D C 1.487 177.789 176.300 0.002 0.000 0.994 270 D CA 1.612 55.735 54.000 0.205 0.000 0.830 270 D CB -0.454 40.474 40.800 0.213 0.000 0.959 270 D HN 0.596 nan 8.370 nan 0.000 0.452 271 H N 0.580 119.557 119.070 -0.156 0.000 2.293 271 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 271 H C 1.623 176.877 175.328 -0.124 0.000 1.082 271 H CA 1.413 57.356 56.048 -0.176 0.000 1.308 271 H CB -0.401 29.306 29.762 -0.090 0.000 1.375 271 H HN 0.079 nan 8.280 nan 0.000 0.495 272 D N 0.177 120.658 120.400 0.135 0.000 2.104 272 D HA -0.145 4.494 4.640 -0.001 0.000 0.194 272 D C 2.405 178.756 176.300 0.085 0.000 0.994 272 D CA 0.746 54.859 54.000 0.189 0.000 0.830 272 D CB -0.614 40.311 40.800 0.208 0.000 0.959 272 D HN 0.246 nan 8.370 nan 0.000 0.452 273 L N 0.135 121.339 121.223 -0.030 0.000 1.989 273 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 273 L C 2.262 178.977 176.870 -0.257 0.000 1.071 273 L CA 1.282 56.014 54.840 -0.180 0.000 0.749 273 L CB -0.153 41.696 42.059 -0.350 0.000 0.890 273 L HN 0.044 nan 8.230 nan 0.000 0.431 274 L N -0.654 120.387 121.223 -0.303 0.000 2.109 274 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 274 L C 2.653 179.365 176.870 -0.263 0.000 1.086 274 L CA 1.242 55.891 54.840 -0.317 0.000 0.760 274 L CB -0.443 41.418 42.059 -0.331 0.000 0.910 274 L HN 0.217 nan 8.230 nan 0.000 0.437 275 K N 0.207 120.428 120.400 -0.298 0.000 2.057 275 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 275 K C 2.165 178.627 176.600 -0.230 0.000 1.049 275 K CA 1.434 57.451 56.287 -0.451 0.000 0.931 275 K CB -0.096 31.813 32.500 -0.986 0.000 0.714 275 K HN 0.153 nan 8.250 nan 0.000 0.440 276 K N 0.919 121.343 120.400 0.041 0.000 2.026 276 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 276 K C 2.156 178.791 176.600 0.059 0.000 1.048 276 K CA 1.210 57.627 56.287 0.216 0.000 0.929 276 K CB -0.134 32.517 32.500 0.251 0.000 0.713 276 K HN 0.115 nan 8.250 nan 0.000 0.439 277 A N 1.910 124.695 122.820 -0.058 0.000 1.869 277 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 277 A C 1.937 179.474 177.584 -0.079 0.000 1.203 277 A CA 2.063 54.043 52.037 -0.095 0.000 0.638 277 A CB -0.883 18.010 19.000 -0.178 0.000 0.831 277 A HN 0.458 nan 8.150 nan 0.000 0.450 278 N N -1.110 117.523 118.700 -0.112 0.000 2.270 278 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 278 N C 1.707 177.154 175.510 -0.105 0.000 1.016 278 N CA 1.649 54.634 53.050 -0.109 0.000 0.870 278 N CB -0.269 38.134 38.487 -0.139 0.000 0.979 278 N HN 0.522 nan 8.380 nan 0.000 0.431 279 T N 2.072 116.550 114.554 -0.126 0.000 2.701 279 T HA 0.027 4.376 4.350 -0.001 0.000 0.263 279 T C 2.184 176.847 174.700 -0.062 0.000 1.040 279 T CA 0.553 62.558 62.100 -0.159 0.000 1.147 279 T CB -0.164 68.489 68.868 -0.359 0.000 0.865 279 T HN 0.118 nan 8.240 nan 0.000 0.426 280 L N 0.717 121.956 121.223 0.026 0.000 2.042 280 L HA 0.029 4.369 4.340 -0.001 0.000 0.210 280 L C 1.961 178.831 176.870 0.000 0.000 1.076 280 L CA 0.607 55.477 54.840 0.051 0.000 0.749 280 L CB -1.258 40.847 42.059 0.076 0.000 0.893 280 L HN 0.296 nan 8.230 nan 0.000 0.432 284 N N 1.586 120.268 118.700 -0.031 0.000 2.216 284 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 284 N C 1.561 177.076 175.510 0.009 0.000 1.017 284 N CA 1.415 54.458 53.050 -0.012 0.000 0.861 284 N CB 0.355 38.844 38.487 0.003 0.000 0.986 284 N HN 0.369 nan 8.380 nan 0.000 0.428 285 A N 0.805 123.627 122.820 0.002 0.000 2.070 285 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 285 A C 1.910 179.500 177.584 0.010 0.000 1.159 285 A CA 0.936 52.978 52.037 0.007 0.000 0.656 285 A CB -0.294 18.706 19.000 -0.000 0.000 0.800 285 A HN 0.458 nan 8.150 nan 0.000 0.453 286 Q N -0.262 119.541 119.800 0.006 0.000 2.444 286 Q HA 0.041 4.381 4.340 -0.001 0.000 0.206 286 Q C -0.411 175.608 176.000 0.032 0.000 0.948 286 Q CA 0.358 56.169 55.803 0.012 0.000 0.946 286 Q CB 0.276 29.015 28.738 0.002 0.000 1.027 286 Q HN 0.600 nan 8.270 nan 0.000 0.513 287 E N -0.112 120.114 120.200 0.044 0.000 2.227 287 E HA 0.569 4.918 4.350 -0.001 0.000 0.268 287 E C -0.972 175.677 176.600 0.081 0.000 0.907 287 E CA -0.427 56.026 56.400 0.089 0.000 0.786 287 E CB 1.994 31.777 29.700 0.138 0.000 1.191 287 E HN 0.065 nan 8.360 nan 0.000 0.411 293 V N 2.234 121.744 119.914 -0.673 0.000 2.962 293 V HA 0.669 4.788 4.120 -0.001 0.000 0.313 293 V C -1.143 174.447 176.094 -0.841 0.000 1.099 293 V CA -0.924 61.036 62.300 -0.567 0.000 0.971 293 V CB 2.084 33.783 31.823 -0.206 0.000 1.028 293 V HN 0.842 nan 8.190 nan 0.000 0.430 294 N N 2.377 120.798 118.700 -0.465 0.000 2.500 294 N HA 0.426 5.165 4.740 -0.001 0.000 0.236 294 N C 0.274 175.729 175.510 -0.092 0.000 1.022 294 N CA -0.402 52.495 53.050 -0.254 0.000 0.935 294 N CB 0.970 39.392 38.487 -0.109 0.000 1.147 294 N HN 0.854 nan 8.380 nan 0.000 0.512 295 L N 2.396 123.579 121.223 -0.067 0.000 2.599 295 L HA 0.121 4.461 4.340 -0.001 0.000 0.230 295 L C 1.414 178.306 176.870 0.037 0.000 1.141 295 L CA 0.101 54.943 54.840 0.003 0.000 0.877 295 L CB -0.080 41.941 42.059 -0.064 0.000 1.009 295 L HN 0.459 nan 8.230 nan 0.000 0.447 296 N N 0.298 119.012 118.700 0.024 0.000 2.459 296 N HA -0.071 4.669 4.740 -0.001 0.000 0.181 296 N C 0.751 176.290 175.510 0.048 0.000 1.046 296 N CA 0.724 53.794 53.050 0.033 0.000 0.904 296 N CB 0.037 38.539 38.487 0.026 0.000 0.964 296 N HN 0.385 nan 8.380 nan 0.000 0.444 297 N N -0.148 118.584 118.700 0.053 0.000 2.214 297 N HA -0.001 4.739 4.740 -0.001 0.000 0.214 297 N C 0.906 176.460 175.510 0.073 0.000 1.132 297 N CA -0.197 52.881 53.050 0.047 0.000 0.856 297 N CB 0.118 38.617 38.487 0.019 0.000 1.020 297 N HN 0.327 nan 8.380 nan 0.000 0.509 298 Y N 1.894 122.188 120.300 -0.010 0.000 2.133 298 Y HA -0.160 4.390 4.550 -0.001 0.000 0.287 298 Y C 1.505 177.435 175.900 0.051 0.000 1.134 298 Y CA 1.721 59.827 58.100 0.010 0.000 1.133 298 Y CB 0.139 38.584 38.460 -0.024 0.000 0.987 298 Y HN -0.076 nan 8.280 nan 0.000 0.502 299 D N 0.114 120.639 120.400 0.208 0.000 2.104 299 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 299 D C 1.903 178.248 176.300 0.075 0.000 0.994 299 D CA 1.703 55.781 54.000 0.131 0.000 0.830 299 D CB -0.660 40.199 40.800 0.099 0.000 0.959 299 D HN 0.503 nan 8.370 nan 0.000 0.452 300 D N 0.127 120.556 120.400 0.048 0.000 2.178 300 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 300 D C 2.039 178.340 176.300 0.002 0.000 0.980 300 D CA 0.578 54.594 54.000 0.027 0.000 0.842 300 D CB 0.095 40.907 40.800 0.020 0.000 0.948 300 D HN 0.223 nan 8.370 nan 0.000 0.472 301 L N -0.725 120.480 121.223 -0.030 0.000 2.168 301 L HA -0.009 4.330 4.340 -0.001 0.000 0.203 301 L C 2.517 179.329 176.870 -0.097 0.000 1.078 301 L CA 0.255 55.051 54.840 -0.075 0.000 0.780 301 L CB -0.554 41.440 42.059 -0.109 0.000 0.939 301 L HN -0.013 nan 8.230 nan 0.000 0.451 302 F N 1.684 121.452 119.950 -0.303 0.000 2.095 302 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 302 F C 2.231 177.949 175.800 -0.137 0.000 1.104 302 F CA 1.645 59.465 58.000 -0.300 0.000 1.232 302 F CB -0.111 38.637 39.000 -0.421 0.000 0.987 302 F HN 0.131 nan 8.300 nan 0.000 0.475 303 N N 0.282 119.109 118.700 0.212 0.000 2.573 303 N HA -0.121 4.619 4.740 -0.001 0.000 0.187 303 N C 1.430 176.954 175.510 0.023 0.000 1.107 303 N CA 0.792 53.926 53.050 0.141 0.000 0.918 303 N CB -0.228 38.336 38.487 0.129 0.000 0.966 303 N HN 0.589 nan 8.380 nan 0.000 0.448 304 Q N -0.278 119.504 119.800 -0.030 0.000 2.349 304 Q HA 0.222 4.561 4.340 -0.001 0.000 0.209 304 Q C 0.193 176.140 176.000 -0.087 0.000 0.920 304 Q CA -0.018 55.757 55.803 -0.047 0.000 0.901 304 Q CB 0.630 29.343 28.738 -0.041 0.000 1.021 304 Q HN 0.317 nan 8.270 nan 0.000 0.519 305 I N 2.168 122.641 120.570 -0.161 0.000 2.752 305 I HA -0.085 4.085 4.170 -0.001 0.000 0.289 305 I C 0.392 176.409 176.117 -0.167 0.000 1.197 305 I CA 0.546 61.728 61.300 -0.198 0.000 1.432 305 I CB 0.216 38.020 38.000 -0.325 0.000 1.359 305 I HN 0.125 nan 8.210 nan 0.000 0.571 306 E N 5.867 125.996 120.200 -0.118 0.000 2.191 306 E HA 0.580 4.929 4.350 -0.001 0.000 0.274 306 E C -1.579 174.948 176.600 -0.121 0.000 0.948 306 E CA -0.694 55.655 56.400 -0.084 0.000 0.802 306 E CB 1.870 31.550 29.700 -0.033 0.000 1.137 306 E HN 0.359 nan 8.360 nan 0.000 0.397 307 V N 5.601 125.422 119.914 -0.155 0.000 2.525 307 V HA 0.410 4.530 4.120 -0.001 0.000 0.299 307 V C -0.572 175.438 176.094 -0.141 0.000 1.034 307 V CA -0.675 61.460 62.300 -0.275 0.000 0.863 307 V CB 1.455 32.861 31.823 -0.695 0.000 0.999 307 V HN 0.639 nan 8.190 nan 0.000 0.423 308 L N 3.221 124.468 121.223 0.039 0.000 2.386 308 L HA 0.552 4.892 4.340 -0.001 0.000 0.271 308 L C 0.142 177.166 176.870 0.258 0.000 0.993 308 L CA -0.487 54.451 54.840 0.164 0.000 0.819 308 L CB 2.291 44.420 42.059 0.117 0.000 1.294 308 L HN 0.705 nan 8.230 nan 0.000 0.414 309 E N 2.676 123.026 120.200 0.250 0.000 2.299 309 E HA 0.331 4.680 4.350 -0.001 0.000 0.272 309 E C -0.714 175.931 176.600 0.074 0.000 1.043 309 E CA -0.494 55.942 56.400 0.059 0.000 0.895 309 E CB 0.906 30.611 29.700 0.007 0.000 1.011 309 E HN 0.404 nan 8.360 nan 0.000 0.432 310 V N 0.000 119.966 119.914 0.086 0.000 2.409 310 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 310 V CA 0.000 62.367 62.300 0.112 0.000 1.235 310 V CB 0.000 31.911 31.823 0.147 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556