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 1nmp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNTELEQLI NEKLNSAAIS DYAPNGLQVE GKETVQKIVT GVTASQALLD DATA SEQUENCE EAVRLGADAV IVHHGYFWKG ESPVIRGMKR NRLKTLLAND INLYGWHLPL DATA SEQUENCE DAHPELGNNA QLAALLGITV MGEIEPLVPW GELTMPVPGL ELASWIEARL DATA SEQUENCE GRKPLWCGDT GPEVVQRVAW CTGGGQSFID SAARFGVDAF ITGEVSEQTI DATA SEQUENCE HSAREQGLHF YAAGHHATER GGIRALSEWL NENTDLDVTF IDIPNPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 2.034 122.472 120.400 0.063 0.000 2.322 2 K HA 0.156 4.475 4.320 -0.001 0.000 0.283 2 K C 0.908 177.579 176.600 0.117 0.000 1.042 2 K CA -0.083 56.250 56.287 0.077 0.000 0.958 2 K CB 0.784 33.322 32.500 0.063 0.000 0.984 2 K HN 0.730 nan 8.250 nan 0.000 0.473 3 N N 2.497 121.280 118.700 0.139 0.000 2.096 3 N HA -0.265 4.475 4.740 -0.001 0.000 0.195 3 N C 1.252 176.917 175.510 0.259 0.000 1.017 3 N CA 2.648 55.838 53.050 0.233 0.000 0.870 3 N CB -1.082 37.501 38.487 0.160 0.000 1.024 3 N HN 0.686 nan 8.380 nan 0.000 0.434 4 T N -3.161 111.486 114.554 0.156 0.000 2.951 4 T HA 0.022 4.372 4.350 -0.001 0.000 0.268 4 T C 1.741 176.531 174.700 0.149 0.000 1.073 4 T CA 1.068 63.255 62.100 0.144 0.000 1.134 4 T CB -0.273 68.646 68.868 0.084 0.000 0.884 4 T HN 0.299 nan 8.240 nan 0.000 0.479 5 E N 0.457 120.732 120.200 0.126 0.000 2.046 5 E HA 0.029 4.379 4.350 -0.001 0.000 0.190 5 E C 1.951 178.620 176.600 0.114 0.000 0.982 5 E CA 0.779 57.240 56.400 0.101 0.000 0.800 5 E CB -0.229 29.516 29.700 0.075 0.000 0.756 5 E HN 0.371 nan 8.360 nan 0.000 0.449 6 L N 1.376 122.676 121.223 0.128 0.000 2.131 6 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 6 L C 2.047 178.997 176.870 0.134 0.000 1.092 6 L CA 1.823 56.711 54.840 0.080 0.000 0.759 6 L CB -0.265 41.805 42.059 0.019 0.000 0.903 6 L HN 0.124 nan 8.230 nan 0.000 0.435 7 E N -1.025 119.355 120.200 0.300 0.000 2.072 7 E HA -0.291 4.059 4.350 -0.001 0.000 0.191 7 E C 2.150 178.938 176.600 0.313 0.000 0.985 7 E CA 1.256 57.924 56.400 0.446 0.000 0.801 7 E CB -0.175 29.794 29.700 0.449 0.000 0.750 7 E HN 0.716 nan 8.360 nan 0.000 0.452 8 Q N 0.360 120.278 119.800 0.196 0.000 2.119 8 Q HA -0.174 4.165 4.340 -0.001 0.000 0.201 8 Q C 2.384 178.434 176.000 0.084 0.000 0.972 8 Q CA 1.012 56.895 55.803 0.134 0.000 0.847 8 Q CB -0.038 28.759 28.738 0.099 0.000 0.903 8 Q HN 0.319 nan 8.270 nan 0.000 0.433 9 L N 0.700 121.967 121.223 0.074 0.000 1.994 9 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 9 L C 2.096 178.939 176.870 -0.044 0.000 1.071 9 L CA 1.725 56.596 54.840 0.051 0.000 0.745 9 L CB -0.339 41.769 42.059 0.081 0.000 0.892 9 L HN 0.277 nan 8.230 nan 0.000 0.431 10 I N -0.523 119.961 120.570 -0.144 0.000 2.353 10 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 10 I C 2.083 177.893 176.117 -0.512 0.000 1.119 10 I CA 0.733 61.728 61.300 -0.508 0.000 1.417 10 I CB -0.579 36.822 38.000 -0.998 0.000 1.078 10 I HN 0.346 nan 8.210 nan 0.000 0.421 11 N N 1.128 119.751 118.700 -0.129 0.000 2.094 11 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 11 N C 1.720 177.189 175.510 -0.068 0.000 1.023 11 N CA 1.492 54.562 53.050 0.034 0.000 0.857 11 N CB -0.186 38.439 38.487 0.231 0.000 1.013 11 N HN 0.477 nan 8.380 nan 0.000 0.426 12 E N 0.333 120.494 120.200 -0.064 0.000 2.072 12 E HA -0.152 4.198 4.350 -0.001 0.000 0.190 12 E C 1.825 178.348 176.600 -0.128 0.000 0.982 12 E CA 0.794 57.161 56.400 -0.055 0.000 0.803 12 E CB -0.034 29.659 29.700 -0.012 0.000 0.755 12 E HN 0.174 nan 8.360 nan 0.000 0.453 13 K N 1.536 121.789 120.400 -0.245 0.000 2.103 13 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 13 K C 1.718 178.053 176.600 -0.441 0.000 1.048 13 K CA 1.171 57.216 56.287 -0.403 0.000 0.930 13 K CB -0.131 31.909 32.500 -0.767 0.000 0.716 13 K HN 0.077 nan 8.250 nan 0.000 0.444 14 L N 0.659 121.606 121.223 -0.460 0.000 2.592 14 L HA 0.124 4.463 4.340 -0.001 0.000 0.227 14 L C -0.131 176.695 176.870 -0.073 0.000 1.127 14 L CA -0.111 54.534 54.840 -0.325 0.000 0.884 14 L CB -0.445 41.324 42.059 -0.484 0.000 1.065 14 L HN 0.277 nan 8.230 nan 0.000 0.457 15 N N 0.210 118.879 118.700 -0.051 0.000 2.716 15 N HA -0.231 4.509 4.740 -0.001 0.000 0.250 15 N C 1.325 176.861 175.510 0.043 0.000 1.033 15 N CA 0.929 53.985 53.050 0.010 0.000 0.727 15 N CB -0.779 37.721 38.487 0.022 0.000 0.950 15 N HN 0.325 nan 8.380 nan 0.000 0.541 16 S N 0.120 115.861 115.700 0.068 0.000 2.356 16 S HA -0.022 4.448 4.470 -0.001 0.000 0.223 16 S C 2.062 176.747 174.600 0.141 0.000 1.032 16 S CA 1.316 59.615 58.200 0.166 0.000 1.005 16 S CB 0.036 63.446 63.200 0.349 0.000 0.867 16 S HN 0.592 nan 8.310 nan 0.000 0.449 17 A N 1.173 124.062 122.820 0.114 0.000 1.940 17 A HA 0.125 4.445 4.320 -0.001 0.000 0.219 17 A C 2.227 179.850 177.584 0.064 0.000 1.176 17 A CA 1.810 53.898 52.037 0.086 0.000 0.631 17 A CB -1.144 17.898 19.000 0.070 0.000 0.814 17 A HN 0.800 nan 8.150 nan 0.000 0.446 18 A N -1.012 121.842 122.820 0.056 0.000 2.252 18 A HA 0.398 4.718 4.320 -0.001 0.000 0.207 18 A C 0.618 178.229 177.584 0.045 0.000 1.194 18 A CA 0.187 52.249 52.037 0.042 0.000 0.809 18 A CB -0.443 18.575 19.000 0.030 0.000 0.814 18 A HN 0.433 nan 8.150 nan 0.000 0.482 19 I N 1.491 122.099 120.570 0.063 0.000 2.410 19 I HA 0.175 4.345 4.170 -0.001 0.000 0.286 19 I C -0.093 176.068 176.117 0.073 0.000 1.009 19 I CA -0.540 60.802 61.300 0.070 0.000 1.111 19 I CB 1.893 39.950 38.000 0.094 0.000 1.262 19 I HN 0.177 nan 8.210 nan 0.000 0.443 20 S N 4.132 119.861 115.700 0.049 0.000 2.576 20 S HA 0.421 4.891 4.470 -0.001 0.000 0.276 20 S C -0.539 174.082 174.600 0.035 0.000 1.339 20 S CA -0.610 57.606 58.200 0.027 0.000 1.039 20 S CB 2.053 65.249 63.200 -0.008 0.000 0.902 20 S HN 0.557 nan 8.310 nan 0.000 0.516 21 D N -0.715 119.700 120.400 0.025 0.000 2.744 21 D HA 0.340 4.980 4.640 -0.001 0.000 0.304 21 D C -0.504 175.800 176.300 0.007 0.000 1.179 21 D CA -0.654 53.400 54.000 0.089 0.000 1.024 21 D CB 0.982 41.912 40.800 0.217 0.000 1.453 21 D HN 0.560 nan 8.370 nan 0.000 0.529 22 Y N -0.356 120.086 120.300 0.238 0.000 2.457 22 Y HA 0.537 5.087 4.550 -0.001 0.000 0.263 22 Y C 0.652 176.611 175.900 0.099 0.000 1.164 22 Y CA 0.108 58.351 58.100 0.239 0.000 1.274 22 Y CB 0.763 39.468 38.460 0.407 0.000 1.097 22 Y HN 0.316 nan 8.280 nan 0.000 0.523 23 A N -0.597 122.250 122.820 0.045 0.000 2.610 23 A HA 0.633 4.953 4.320 -0.001 0.000 0.291 23 A C -3.014 174.468 177.584 -0.170 0.000 1.086 23 A CA -1.684 50.197 52.037 -0.260 0.000 0.677 23 A CB 0.506 18.918 19.000 -0.979 0.000 1.278 23 A HN -0.178 nan 8.150 nan 0.000 0.414 24 P HA 0.266 nan 4.420 nan 0.000 0.271 24 P C -0.932 176.259 177.300 -0.182 0.000 1.216 24 P CA -0.128 62.895 63.100 -0.128 0.000 0.771 24 P CB 0.394 32.026 31.700 -0.114 0.000 0.864 25 N N 1.926 120.532 118.700 -0.157 0.000 2.400 25 N HA 0.602 5.341 4.740 -0.001 0.000 0.288 25 N C 0.660 175.908 175.510 -0.437 0.000 1.024 25 N CA 0.250 53.120 53.050 -0.300 0.000 0.894 25 N CB 1.775 40.247 38.487 -0.025 0.000 1.173 25 N HN 0.684 nan 8.380 nan 0.000 0.487 26 G N 0.851 109.051 108.800 -0.999 0.000 2.358 26 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.198 26 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.198 26 G C -1.175 173.439 174.900 -0.476 0.000 1.220 26 G CA -0.847 43.809 45.100 -0.741 0.000 1.187 26 G HN 0.471 nan 8.290 nan 0.000 0.544 27 L N 2.052 123.122 121.223 -0.256 0.000 2.325 27 L HA 0.334 4.674 4.340 -0.001 0.000 0.284 27 L C 1.514 178.197 176.870 -0.312 0.000 1.089 27 L CA 0.033 54.580 54.840 -0.489 0.000 0.836 27 L CB 0.848 42.670 42.059 -0.394 0.000 1.184 27 L HN 0.815 nan 8.230 nan 0.000 0.444 28 Q N 3.152 122.791 119.800 -0.269 0.000 2.349 28 Q HA 0.150 4.489 4.340 -0.001 0.000 0.209 28 Q C -0.516 175.507 176.000 0.038 0.000 0.920 28 Q CA 0.459 56.231 55.803 -0.052 0.000 0.901 28 Q CB 1.130 29.904 28.738 0.059 0.000 1.021 28 Q HN 0.498 nan 8.270 nan 0.000 0.519 29 V N 1.461 121.342 119.914 -0.055 0.000 2.525 29 V HA 0.198 4.318 4.120 -0.001 0.000 0.299 29 V C -0.617 175.412 176.094 -0.109 0.000 1.034 29 V CA -0.876 61.422 62.300 -0.003 0.000 0.863 29 V CB 1.869 33.735 31.823 0.073 0.000 0.999 29 V HN 0.130 nan 8.190 nan 0.000 0.423 30 E N 2.723 122.867 120.200 -0.092 0.000 2.366 30 E HA 0.632 4.982 4.350 -0.001 0.000 0.266 30 E C 0.301 176.869 176.600 -0.053 0.000 1.051 30 E CA 0.287 56.627 56.400 -0.101 0.000 0.884 30 E CB 1.576 31.230 29.700 -0.076 0.000 1.006 30 E HN 0.842 nan 8.360 nan 0.000 0.417 31 G N 2.387 111.161 108.800 -0.043 0.000 3.107 31 G HA2 0.223 4.183 3.960 -0.001 0.000 0.233 31 G HA3 0.223 4.183 3.960 -0.001 0.000 0.233 31 G C -1.094 173.809 174.900 0.006 0.000 1.168 31 G CA -0.764 44.331 45.100 -0.007 0.000 0.801 31 G HN 0.653 nan 8.290 nan 0.000 0.605 32 K N 0.328 120.741 120.400 0.022 0.000 2.414 32 K HA 0.164 4.484 4.320 -0.001 0.000 0.272 32 K C 0.628 177.251 176.600 0.037 0.000 0.993 32 K CA 0.283 56.587 56.287 0.028 0.000 0.964 32 K CB 1.867 34.387 32.500 0.034 0.000 0.925 32 K HN 0.579 nan 8.250 nan 0.000 0.487 33 E N 1.475 121.696 120.200 0.034 0.000 2.106 33 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 33 E C -0.293 176.341 176.600 0.056 0.000 0.984 33 E CA 0.945 57.370 56.400 0.042 0.000 0.806 33 E CB 0.244 29.963 29.700 0.033 0.000 0.750 33 E HN 0.703 nan 8.360 nan 0.000 0.458 34 T N 1.467 116.051 114.554 0.049 0.000 2.738 34 T HA 0.322 4.672 4.350 -0.001 0.000 0.298 34 T C -0.581 174.155 174.700 0.060 0.000 0.962 34 T CA -0.388 61.742 62.100 0.051 0.000 0.972 34 T CB 1.645 70.535 68.868 0.037 0.000 0.928 34 T HN -0.165 nan 8.240 nan 0.000 0.474 35 V N 4.166 124.124 119.914 0.074 0.000 2.398 35 V HA 0.394 4.514 4.120 -0.001 0.000 0.286 35 V C 0.588 176.718 176.094 0.059 0.000 1.026 35 V CA -0.340 62.010 62.300 0.084 0.000 0.868 35 V CB 1.666 33.566 31.823 0.128 0.000 0.982 35 V HN 0.862 nan 8.190 nan 0.000 0.443 36 Q N 3.999 123.829 119.800 0.051 0.000 2.427 36 Q HA 0.270 4.609 4.340 -0.001 0.000 0.249 36 Q C 0.507 176.529 176.000 0.036 0.000 0.783 36 Q CA 0.494 56.319 55.803 0.035 0.000 0.978 36 Q CB 0.495 29.250 28.738 0.027 0.000 1.273 36 Q HN 0.608 nan 8.270 nan 0.000 0.524 37 K N 1.019 121.446 120.400 0.044 0.000 2.235 37 K HA 0.572 4.892 4.320 -0.001 0.000 0.266 37 K C -1.173 175.463 176.600 0.061 0.000 0.980 37 K CA -0.473 55.841 56.287 0.045 0.000 0.849 37 K CB 0.820 33.343 32.500 0.039 0.000 1.098 37 K HN 0.212 nan 8.250 nan 0.000 0.445 38 I N 3.677 124.285 120.570 0.063 0.000 2.608 38 I HA 0.350 4.520 4.170 -0.001 0.000 0.295 38 I C -0.812 175.355 176.117 0.084 0.000 1.049 38 I CA -1.383 59.966 61.300 0.082 0.000 1.063 38 I CB 2.205 40.253 38.000 0.080 0.000 1.248 38 I HN 0.269 nan 8.210 nan 0.000 0.424 39 V N 3.579 123.550 119.914 0.094 0.000 2.555 39 V HA 0.594 4.714 4.120 -0.001 0.000 0.302 39 V C 0.043 176.210 176.094 0.122 0.000 1.038 39 V CA -0.287 62.067 62.300 0.090 0.000 0.887 39 V CB 2.166 34.028 31.823 0.066 0.000 0.991 39 V HN 0.937 nan 8.190 nan 0.000 0.434 40 T N 1.279 115.925 114.554 0.153 0.000 2.916 40 T HA 0.965 5.314 4.350 -0.001 0.000 0.292 40 T C -0.243 174.604 174.700 0.246 0.000 1.064 40 T CA -0.295 61.936 62.100 0.219 0.000 1.011 40 T CB 2.226 71.251 68.868 0.262 0.000 1.152 40 T HN 1.229 nan 8.240 nan 0.000 0.510 41 G N -0.210 108.765 108.800 0.291 0.000 2.506 41 G HA2 0.475 4.435 3.960 -0.001 0.000 0.292 41 G HA3 0.475 4.435 3.960 -0.001 0.000 0.292 41 G C 0.230 175.333 174.900 0.338 0.000 1.425 41 G CA -0.155 45.115 45.100 0.283 0.000 0.788 41 G HN 0.732 nan 8.290 nan 0.000 0.490 42 V N -0.231 119.897 119.914 0.357 0.000 2.343 42 V HA 0.080 4.200 4.120 -0.001 0.000 0.247 42 V C 1.346 177.672 176.094 0.387 0.000 1.051 42 V CA 2.237 64.749 62.300 0.353 0.000 1.036 42 V CB -0.357 31.657 31.823 0.319 0.000 0.654 42 V HN 0.726 nan 8.190 nan 0.000 0.451 43 T N -0.585 114.166 114.554 0.329 0.000 2.916 43 T HA 0.605 4.955 4.350 -0.001 0.000 0.298 43 T C -0.097 174.720 174.700 0.196 0.000 1.031 43 T CA 0.070 62.346 62.100 0.294 0.000 0.993 43 T CB 1.683 70.709 68.868 0.264 0.000 1.045 43 T HN 0.241 nan 8.240 nan 0.000 0.454 44 A N 2.853 125.764 122.820 0.151 0.000 3.051 44 A HA 0.461 4.781 4.320 -0.001 0.000 0.257 44 A C 1.070 178.787 177.584 0.221 0.000 1.785 44 A CA -0.566 51.534 52.037 0.105 0.000 1.420 44 A CB -1.096 17.818 19.000 -0.144 0.000 1.063 44 A HN 0.787 nan 8.150 nan 0.000 0.630 45 S N -0.512 115.285 115.700 0.162 0.000 2.655 45 S HA 0.250 4.720 4.470 -0.001 0.000 0.265 45 S C 1.027 175.688 174.600 0.100 0.000 1.240 45 S CA -0.027 58.249 58.200 0.126 0.000 0.986 45 S CB 0.730 63.976 63.200 0.077 0.000 0.985 45 S HN 0.510 nan 8.310 nan 0.000 0.562 46 Q N 0.788 120.624 119.800 0.060 0.000 2.170 46 Q HA 0.004 4.344 4.340 -0.001 0.000 0.203 46 Q C 2.095 178.115 176.000 0.035 0.000 0.976 46 Q CA 2.006 57.834 55.803 0.042 0.000 0.858 46 Q CB -1.047 27.700 28.738 0.014 0.000 0.907 46 Q HN 0.892 nan 8.270 nan 0.000 0.433 47 A N 0.328 123.164 122.820 0.027 0.000 1.902 47 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 47 A C 2.071 179.667 177.584 0.021 0.000 1.181 47 A CA 1.341 53.387 52.037 0.015 0.000 0.623 47 A CB -0.796 18.205 19.000 0.002 0.000 0.818 47 A HN 0.504 nan 8.150 nan 0.000 0.443 48 L N -1.115 120.131 121.223 0.038 0.000 2.056 48 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 48 L C 2.409 179.307 176.870 0.046 0.000 1.078 48 L CA 1.265 56.128 54.840 0.039 0.000 0.749 48 L CB -0.384 41.714 42.059 0.065 0.000 0.901 48 L HN 0.333 nan 8.230 nan 0.000 0.433 49 L N 0.211 121.471 121.223 0.061 0.000 2.042 49 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 49 L C 2.222 179.118 176.870 0.044 0.000 1.076 49 L CA 1.766 56.644 54.840 0.064 0.000 0.749 49 L CB -0.881 41.229 42.059 0.084 0.000 0.893 49 L HN 0.276 nan 8.230 nan 0.000 0.432 50 D N -0.955 119.465 120.400 0.033 0.000 2.144 50 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 50 D C 2.126 178.437 176.300 0.019 0.000 0.978 50 D CA 0.692 54.706 54.000 0.023 0.000 0.833 50 D CB 0.022 40.831 40.800 0.015 0.000 0.961 50 D HN 0.279 nan 8.370 nan 0.000 0.470 51 E N 0.607 120.817 120.200 0.016 0.000 2.150 51 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 51 E C 2.001 178.613 176.600 0.019 0.000 0.985 51 E CA 0.544 56.950 56.400 0.010 0.000 0.814 51 E CB -0.094 29.604 29.700 -0.003 0.000 0.752 51 E HN 0.201 nan 8.360 nan 0.000 0.466 52 A N 0.622 123.460 122.820 0.030 0.000 1.898 52 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 52 A C 2.585 180.191 177.584 0.036 0.000 1.181 52 A CA 1.329 53.389 52.037 0.040 0.000 0.620 52 A CB -0.616 18.416 19.000 0.054 0.000 0.819 52 A HN 0.136 nan 8.150 nan 0.000 0.442 53 V N 0.144 120.078 119.914 0.033 0.000 2.295 53 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 53 V C 2.665 178.773 176.094 0.023 0.000 1.049 53 V CA 2.315 64.632 62.300 0.029 0.000 1.024 53 V CB -0.788 31.051 31.823 0.027 0.000 0.648 53 V HN 0.681 nan 8.190 nan 0.000 0.447 54 R N -0.113 120.398 120.500 0.019 0.000 2.127 54 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 54 R C 1.849 178.158 176.300 0.015 0.000 1.134 54 R CA 1.521 57.629 56.100 0.014 0.000 0.975 54 R CB -0.187 30.119 30.300 0.010 0.000 0.865 54 R HN 0.494 nan 8.270 nan 0.000 0.447 55 L N -0.281 120.953 121.223 0.018 0.000 2.611 55 L HA 0.279 4.618 4.340 -0.001 0.000 0.229 55 L C 0.923 177.807 176.870 0.023 0.000 1.137 55 L CA 0.320 55.171 54.840 0.019 0.000 0.901 55 L CB 0.503 42.573 42.059 0.019 0.000 1.098 55 L HN 0.450 nan 8.230 nan 0.000 0.456 56 G N 0.858 109.673 108.800 0.025 0.000 2.221 56 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.265 56 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.265 56 G C 0.362 175.283 174.900 0.035 0.000 1.041 56 G CA 0.107 45.224 45.100 0.028 0.000 0.807 56 G HN 0.519 nan 8.290 nan 0.000 0.502 57 A N -0.476 122.368 122.820 0.041 0.000 2.407 57 A HA 0.580 4.899 4.320 -0.001 0.000 0.248 57 A C 1.095 178.715 177.584 0.060 0.000 1.082 57 A CA 0.517 52.587 52.037 0.054 0.000 0.785 57 A CB 0.425 19.461 19.000 0.061 0.000 1.020 57 A HN 0.259 nan 8.150 nan 0.000 0.489 58 D N 0.213 120.655 120.400 0.071 0.000 2.389 58 D HA 0.370 5.009 4.640 -0.001 0.000 0.206 58 D C 0.373 176.739 176.300 0.110 0.000 1.055 58 D CA 1.315 55.361 54.000 0.078 0.000 0.856 58 D CB 0.496 41.342 40.800 0.076 0.000 0.957 58 D HN 0.693 nan 8.370 nan 0.000 0.509 59 A N 0.219 123.118 122.820 0.132 0.000 2.594 59 A HA 0.568 4.887 4.320 -0.001 0.000 0.295 59 A C -1.368 176.325 177.584 0.181 0.000 1.071 59 A CA -0.550 51.606 52.037 0.199 0.000 0.685 59 A CB 1.807 20.997 19.000 0.317 0.000 1.285 59 A HN -0.094 nan 8.150 nan 0.000 0.405 60 V N 2.086 122.123 119.914 0.204 0.000 2.540 60 V HA 0.539 4.659 4.120 -0.001 0.000 0.302 60 V C -0.640 175.594 176.094 0.233 0.000 1.035 60 V CA -0.246 62.156 62.300 0.170 0.000 0.873 60 V CB 1.560 33.449 31.823 0.110 0.000 0.992 60 V HN 0.704 nan 8.190 nan 0.000 0.428 61 I N 5.659 126.359 120.570 0.216 0.000 2.406 61 I HA 0.719 4.889 4.170 -0.001 0.000 0.290 61 I C -0.412 175.842 176.117 0.228 0.000 0.999 61 I CA -0.792 60.660 61.300 0.253 0.000 1.124 61 I CB 1.965 40.116 38.000 0.252 0.000 1.289 61 I HN 0.526 nan 8.210 nan 0.000 0.441 62 V N 1.528 121.574 119.914 0.220 0.000 3.160 62 V HA 0.452 4.572 4.120 -0.001 0.000 0.310 62 V C 0.166 176.427 176.094 0.278 0.000 1.181 62 V CA -0.475 61.962 62.300 0.228 0.000 1.047 62 V CB 1.889 33.814 31.823 0.170 0.000 1.068 62 V HN 0.785 nan 8.190 nan 0.000 0.441 63 H N 0.196 119.346 119.070 0.134 0.000 2.465 63 H HA 0.340 4.895 4.556 -0.001 0.000 0.289 63 H C 0.323 175.669 175.328 0.030 0.000 1.022 63 H CA 1.441 57.524 56.048 0.058 0.000 1.340 63 H CB -0.039 29.680 29.762 -0.072 0.000 1.437 63 H HN 0.829 nan 8.280 nan 0.000 0.539 64 H N -0.156 119.084 119.070 0.283 0.000 2.792 64 H HA 0.467 5.023 4.556 -0.001 0.000 0.298 64 H C 0.461 175.921 175.328 0.220 0.000 1.042 64 H CA -0.112 56.117 56.048 0.301 0.000 1.300 64 H CB 1.612 31.497 29.762 0.205 0.000 1.431 64 H HN 0.440 nan 8.280 nan 0.000 0.496 65 G N 1.519 110.431 108.800 0.187 0.000 2.945 65 G HA2 0.217 4.176 3.960 -0.001 0.000 0.156 65 G HA3 0.217 4.176 3.960 -0.001 0.000 0.156 65 G C -0.945 173.810 174.900 -0.242 0.000 1.375 65 G CA -0.129 44.806 45.100 -0.275 0.000 1.039 65 G HN 0.330 nan 8.290 nan 0.000 0.586 66 Y N -2.279 117.734 120.300 -0.478 0.000 2.782 66 Y HA 0.575 5.125 4.550 -0.001 0.000 0.329 66 Y C 0.210 175.544 175.900 -0.943 0.000 1.192 66 Y CA -2.029 55.600 58.100 -0.785 0.000 1.216 66 Y CB -0.017 37.673 38.460 -1.282 0.000 1.447 66 Y HN 0.350 nan 8.280 nan 0.000 0.616 67 F N -2.730 117.165 119.950 -0.092 0.000 3.058 67 F HA -0.229 4.298 4.527 -0.001 0.000 0.295 67 F C -0.812 174.829 175.800 -0.266 0.000 0.875 67 F CA -0.831 57.073 58.000 -0.159 0.000 1.150 67 F CB -2.554 36.354 39.000 -0.154 0.000 1.175 67 F HN 0.316 nan 8.300 nan 0.000 0.599 68 W N 1.106 122.488 121.300 0.138 0.000 2.210 68 W HA 0.442 5.101 4.660 -0.001 0.000 0.330 68 W C 1.084 177.674 176.519 0.118 0.000 1.334 68 W CA -0.489 56.916 57.345 0.101 0.000 1.227 68 W CB 0.288 29.765 29.460 0.029 0.000 1.178 68 W HN -0.142 nan 8.180 nan 0.000 0.560 69 K N 1.839 122.419 120.400 0.299 0.000 2.511 69 K HA 0.224 4.544 4.320 -0.001 0.000 0.280 69 K C 1.067 177.788 176.600 0.202 0.000 1.008 69 K CA 1.587 58.003 56.287 0.216 0.000 1.050 69 K CB 0.074 32.706 32.500 0.220 0.000 0.889 69 K HN 0.693 nan 8.250 nan 0.000 0.484 70 G N 2.129 111.014 108.800 0.143 0.000 2.241 70 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 70 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 70 G C 0.111 175.076 174.900 0.108 0.000 0.998 70 G CA 0.351 45.521 45.100 0.116 0.000 0.621 70 G HN 0.690 nan 8.290 nan 0.000 0.519 71 E N 1.354 121.638 120.200 0.140 0.000 2.383 71 E HA 0.478 4.828 4.350 -0.001 0.000 0.264 71 E C 0.636 177.293 176.600 0.095 0.000 1.050 71 E CA 0.289 56.763 56.400 0.124 0.000 0.896 71 E CB 0.653 30.459 29.700 0.175 0.000 0.982 71 E HN 0.308 nan 8.360 nan 0.000 0.424 72 S N 3.455 119.196 115.700 0.069 0.000 2.564 72 S HA 0.143 4.613 4.470 -0.001 0.000 0.278 72 S C -1.747 172.893 174.600 0.067 0.000 1.333 72 S CA -1.219 57.014 58.200 0.054 0.000 1.048 72 S CB 0.926 64.146 63.200 0.034 0.000 0.900 72 S HN 0.447 nan 8.310 nan 0.000 0.505 73 P HA 0.031 nan 4.420 nan 0.000 0.220 73 P C 0.085 177.422 177.300 0.061 0.000 1.152 73 P CA 0.132 63.277 63.100 0.074 0.000 0.812 73 P CB -0.126 31.601 31.700 0.044 0.000 0.792 74 V N 1.022 120.958 119.914 0.036 0.000 2.975 74 V HA -0.155 3.965 4.120 -0.001 0.000 0.300 74 V C 0.925 177.031 176.094 0.020 0.000 1.186 74 V CA 1.019 63.333 62.300 0.023 0.000 1.311 74 V CB -0.266 31.564 31.823 0.013 0.000 0.917 74 V HN 0.024 nan 8.190 nan 0.000 0.512 75 I N 6.304 126.882 120.570 0.012 0.000 2.388 75 I HA 0.485 4.655 4.170 -0.001 0.000 0.281 75 I C 0.297 176.406 176.117 -0.014 0.000 1.046 75 I CA -0.038 61.262 61.300 -0.000 0.000 1.187 75 I CB 0.266 38.273 38.000 0.012 0.000 1.351 75 I HN 0.638 nan 8.210 nan 0.000 0.472 76 R N 3.079 123.563 120.500 -0.027 0.000 2.764 76 R HA 0.702 5.041 4.340 -0.001 0.000 0.270 76 R C 0.395 176.670 176.300 -0.041 0.000 1.014 76 R CA -0.471 55.613 56.100 -0.028 0.000 0.904 76 R CB 1.795 32.084 30.300 -0.019 0.000 1.236 76 R HN 0.633 nan 8.270 nan 0.000 0.466 77 G N 1.196 109.975 108.800 -0.036 0.000 2.591 77 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.298 77 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.298 77 G C 0.813 175.678 174.900 -0.058 0.000 1.195 77 G CA 0.753 45.828 45.100 -0.042 0.000 0.989 77 G HN 0.578 nan 8.290 nan 0.000 0.551 78 M N 0.203 119.761 119.600 -0.071 0.000 2.108 78 M HA -0.059 4.421 4.480 -0.001 0.000 0.261 78 M C 2.668 178.880 176.300 -0.147 0.000 1.066 78 M CA 2.349 57.593 55.300 -0.092 0.000 1.107 78 M CB -0.389 32.154 32.600 -0.095 0.000 1.356 78 M HN 0.521 nan 8.290 nan 0.000 0.406 79 K N 0.063 120.358 120.400 -0.175 0.000 2.032 79 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 79 K C 2.017 178.520 176.600 -0.162 0.000 1.048 79 K CA 1.835 57.972 56.287 -0.249 0.000 0.927 79 K CB -0.328 32.060 32.500 -0.187 0.000 0.712 79 K HN 0.275 nan 8.250 nan 0.000 0.441 80 R N 1.593 122.039 120.500 -0.091 0.000 2.081 80 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 80 R C 1.729 178.002 176.300 -0.045 0.000 1.131 80 R CA 1.890 57.959 56.100 -0.052 0.000 0.960 80 R CB -0.402 29.878 30.300 -0.033 0.000 0.856 80 R HN 0.130 nan 8.270 nan 0.000 0.436 81 N N 0.543 119.213 118.700 -0.051 0.000 2.142 81 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 81 N C 1.775 177.268 175.510 -0.028 0.000 1.023 81 N CA 1.675 54.705 53.050 -0.033 0.000 0.852 81 N CB -0.263 38.205 38.487 -0.032 0.000 0.998 81 N HN 0.345 nan 8.380 nan 0.000 0.424 82 R N 0.698 121.159 120.500 -0.065 0.000 2.070 82 R HA 0.067 4.406 4.340 -0.001 0.000 0.233 82 R C 2.370 178.680 176.300 0.017 0.000 1.137 82 R CA 0.816 56.896 56.100 -0.033 0.000 0.945 82 R CB -0.484 29.733 30.300 -0.137 0.000 0.845 82 R HN 0.165 nan 8.270 nan 0.000 0.430 83 L N 0.946 122.155 121.223 -0.023 0.000 2.127 83 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 83 L C 2.619 179.515 176.870 0.044 0.000 1.089 83 L CA 1.323 56.190 54.840 0.046 0.000 0.757 83 L CB -0.395 41.686 42.059 0.037 0.000 0.899 83 L HN 0.218 nan 8.230 nan 0.000 0.434 84 K N -0.151 120.261 120.400 0.020 0.000 2.062 84 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 84 K C 2.005 178.622 176.600 0.029 0.000 1.051 84 K CA 1.644 57.943 56.287 0.021 0.000 0.941 84 K CB -0.003 32.502 32.500 0.009 0.000 0.719 84 K HN 0.144 nan 8.250 nan 0.000 0.440 85 T N 1.814 116.387 114.554 0.032 0.000 2.788 85 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 85 T C 1.776 176.504 174.700 0.046 0.000 1.044 85 T CA 1.238 63.360 62.100 0.036 0.000 1.139 85 T CB -0.075 68.816 68.868 0.039 0.000 0.867 85 T HN 0.140 nan 8.240 nan 0.000 0.454 86 L N -0.023 121.238 121.223 0.062 0.000 2.023 86 L HA 0.046 4.386 4.340 -0.001 0.000 0.205 86 L C 2.467 179.366 176.870 0.049 0.000 1.073 86 L CA 1.036 55.915 54.840 0.065 0.000 0.745 86 L CB -0.460 41.655 42.059 0.094 0.000 0.900 86 L HN 0.209 nan 8.230 nan 0.000 0.435 87 L N -0.413 120.839 121.223 0.049 0.000 2.017 87 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 87 L C 2.824 179.710 176.870 0.027 0.000 1.073 87 L CA 1.238 56.099 54.840 0.036 0.000 0.745 87 L CB -0.739 41.342 42.059 0.036 0.000 0.894 87 L HN 0.243 nan 8.230 nan 0.000 0.432 88 A N -0.117 122.718 122.820 0.025 0.000 2.024 88 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 88 A C 1.801 179.398 177.584 0.021 0.000 1.164 88 A CA 1.704 53.753 52.037 0.020 0.000 0.643 88 A CB -0.463 18.548 19.000 0.018 0.000 0.806 88 A HN 0.507 nan 8.150 nan 0.000 0.451 89 N N -0.143 118.572 118.700 0.025 0.000 2.270 89 N HA 0.034 4.774 4.740 -0.001 0.000 0.198 89 N C -0.729 174.798 175.510 0.028 0.000 1.117 89 N CA 0.588 53.654 53.050 0.026 0.000 0.845 89 N CB 0.281 38.786 38.487 0.030 0.000 0.980 89 N HN 0.320 nan 8.380 nan 0.000 0.486 90 D N 0.571 120.986 120.400 0.026 0.000 2.945 90 D HA -0.175 4.464 4.640 -0.001 0.000 0.225 90 D C -0.154 176.164 176.300 0.029 0.000 1.158 90 D CA 0.657 54.671 54.000 0.024 0.000 0.805 90 D CB -1.597 39.217 40.800 0.023 0.000 1.098 90 D HN 0.414 nan 8.370 nan 0.000 0.426 91 I N 1.153 121.743 120.570 0.034 0.000 2.352 91 I HA 0.052 4.221 4.170 -0.001 0.000 0.290 91 I C 0.973 177.105 176.117 0.026 0.000 1.036 91 I CA -0.403 60.923 61.300 0.043 0.000 1.336 91 I CB 0.624 38.655 38.000 0.052 0.000 1.407 91 I HN -0.165 nan 8.210 nan 0.000 0.497 92 N N 6.443 125.158 118.700 0.025 0.000 2.497 92 N HA 0.198 4.938 4.740 -0.001 0.000 0.268 92 N C -0.770 174.711 175.510 -0.049 0.000 1.171 92 N CA -0.305 52.707 53.050 -0.063 0.000 0.948 92 N CB 1.761 40.220 38.487 -0.047 0.000 1.069 92 N HN 0.293 nan 8.380 nan 0.000 0.460 93 L N 3.884 125.014 121.223 -0.155 0.000 2.313 93 L HA 0.459 4.799 4.340 -0.001 0.000 0.283 93 L C -1.532 175.193 176.870 -0.241 0.000 1.013 93 L CA -0.588 54.192 54.840 -0.101 0.000 0.816 93 L CB 0.630 42.615 42.059 -0.122 0.000 1.236 93 L HN 0.377 nan 8.230 nan 0.000 0.419 94 Y N 2.932 123.165 120.300 -0.110 0.000 2.524 94 Y HA 0.850 5.400 4.550 -0.001 0.000 0.344 94 Y C 0.641 176.368 175.900 -0.287 0.000 1.012 94 Y CA -0.660 57.286 58.100 -0.256 0.000 1.068 94 Y CB 2.564 40.910 38.460 -0.190 0.000 1.249 94 Y HN 0.726 nan 8.280 nan 0.000 0.468 95 G N 1.150 109.734 108.800 -0.360 0.000 2.719 95 G HA2 0.476 4.435 3.960 -0.001 0.000 0.298 95 G HA3 0.476 4.435 3.960 -0.001 0.000 0.298 95 G C -2.347 172.311 174.900 -0.404 0.000 1.411 95 G CA -0.615 44.357 45.100 -0.214 0.000 0.991 95 G HN 0.461 nan 8.290 nan 0.000 0.509 96 W N 2.473 123.860 121.300 0.145 0.000 2.715 96 W HA 0.372 5.031 4.660 -0.001 0.000 0.331 96 W C -0.148 176.554 176.519 0.306 0.000 1.031 96 W CA -0.590 56.854 57.345 0.165 0.000 1.237 96 W CB 1.931 31.450 29.460 0.097 0.000 1.378 96 W HN 0.788 nan 8.180 nan 0.000 0.454 97 H N 2.070 121.341 119.070 0.335 0.000 3.451 97 H HA 0.139 4.695 4.556 -0.001 0.000 0.250 97 H C 1.855 177.443 175.328 0.433 0.000 1.398 97 H CA 0.371 56.612 56.048 0.321 0.000 1.896 97 H CB 0.179 30.108 29.762 0.277 0.000 1.575 97 H HN 0.292 nan 8.280 nan 0.000 0.539 98 L N 0.531 121.822 121.223 0.113 0.000 2.089 98 L HA -0.154 4.185 4.340 -0.001 0.000 0.213 98 L C -0.605 176.348 176.870 0.138 0.000 1.079 98 L CA 1.372 56.261 54.840 0.081 0.000 0.758 98 L CB -1.692 40.471 42.059 0.174 0.000 0.891 98 L HN 0.396 nan 8.230 nan 0.000 0.433 99 P HA -0.173 nan 4.420 nan 0.000 0.218 99 P C 1.658 179.005 177.300 0.080 0.000 1.149 99 P CA 1.096 64.285 63.100 0.149 0.000 0.817 99 P CB 0.092 31.923 31.700 0.219 0.000 0.785 100 L N -1.179 120.114 121.223 0.116 0.000 2.509 100 L HA 0.079 4.419 4.340 -0.001 0.000 0.222 100 L C 1.381 178.196 176.870 -0.091 0.000 1.123 100 L CA 1.581 56.412 54.840 -0.014 0.000 0.856 100 L CB -0.826 41.246 42.059 0.021 0.000 0.985 100 L HN -0.184 nan 8.230 nan 0.000 0.456 101 D N -0.386 120.004 120.400 -0.017 0.000 2.162 101 D HA 0.038 4.678 4.640 -0.001 0.000 0.203 101 D C 1.919 178.207 176.300 -0.021 0.000 0.967 101 D CA 1.263 55.237 54.000 -0.044 0.000 0.840 101 D CB 0.401 41.218 40.800 0.029 0.000 0.972 101 D HN 0.415 nan 8.370 nan 0.000 0.482 102 A N -0.173 122.646 122.820 -0.001 0.000 2.147 102 A HA -0.049 4.270 4.320 -0.001 0.000 0.211 102 A C 1.037 178.603 177.584 -0.030 0.000 1.160 102 A CA -0.081 51.945 52.037 -0.019 0.000 0.781 102 A CB -0.383 18.606 19.000 -0.018 0.000 0.842 102 A HN 0.208 nan 8.150 nan 0.000 0.475 103 H N 0.945 119.954 119.070 -0.102 0.000 3.125 103 H HA 0.018 4.574 4.556 -0.001 0.000 0.310 103 H C -1.686 173.575 175.328 -0.112 0.000 0.980 103 H CA -0.752 55.219 56.048 -0.129 0.000 1.422 103 H CB 0.937 30.584 29.762 -0.191 0.000 1.432 103 H HN 0.035 nan 8.280 nan 0.000 0.577 104 P HA -0.182 nan 4.420 nan 0.000 0.217 104 P C 1.130 178.335 177.300 -0.158 0.000 1.148 104 P CA 1.607 64.539 63.100 -0.280 0.000 0.834 104 P CB 0.283 31.780 31.700 -0.338 0.000 0.783 105 E N -1.476 118.659 120.200 -0.110 0.000 2.207 105 E HA -0.013 4.336 4.350 -0.001 0.000 0.197 105 E C 1.383 178.011 176.600 0.047 0.000 0.914 105 E CA 0.337 56.748 56.400 0.019 0.000 0.914 105 E CB -0.076 29.663 29.700 0.065 0.000 0.893 105 E HN -0.046 nan 8.360 nan 0.000 0.479 106 L N 1.205 122.509 121.223 0.133 0.000 2.529 106 L HA 0.282 4.622 4.340 -0.001 0.000 0.223 106 L C 1.468 178.294 176.870 -0.073 0.000 1.113 106 L CA 0.711 55.517 54.840 -0.057 0.000 0.861 106 L CB -1.147 40.745 42.059 -0.277 0.000 1.012 106 L HN 0.050 nan 8.230 nan 0.000 0.461 107 G N 0.186 108.984 108.800 -0.003 0.000 2.690 107 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.239 107 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.239 107 G C 0.965 175.819 174.900 -0.077 0.000 1.233 107 G CA -0.280 44.791 45.100 -0.047 0.000 0.847 107 G HN 0.170 nan 8.290 nan 0.000 0.588 108 N N 0.659 119.289 118.700 -0.116 0.000 2.069 108 N HA -0.140 4.599 4.740 -0.001 0.000 0.191 108 N C 2.091 177.597 175.510 -0.008 0.000 1.031 108 N CA 1.189 54.173 53.050 -0.111 0.000 0.852 108 N CB -0.278 38.115 38.487 -0.157 0.000 1.018 108 N HN 0.471 nan 8.380 nan 0.000 0.423 109 N N 1.099 119.838 118.700 0.065 0.000 2.069 109 N HA -0.088 4.652 4.740 -0.001 0.000 0.191 109 N C 1.585 177.272 175.510 0.295 0.000 1.031 109 N CA 1.364 54.571 53.050 0.262 0.000 0.852 109 N CB -0.451 38.140 38.487 0.174 0.000 1.018 109 N HN 0.272 nan 8.380 nan 0.000 0.423 110 A N 0.678 123.573 122.820 0.126 0.000 1.968 110 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 110 A C 2.056 179.637 177.584 -0.005 0.000 1.169 110 A CA 0.892 52.980 52.037 0.084 0.000 0.638 110 A CB -0.179 18.831 19.000 0.017 0.000 0.812 110 A HN 0.188 nan 8.150 nan 0.000 0.446 111 Q N -0.521 119.255 119.800 -0.040 0.000 2.172 111 Q HA 0.005 4.345 4.340 -0.001 0.000 0.200 111 Q C 2.092 178.007 176.000 -0.141 0.000 0.964 111 Q CA 0.624 56.371 55.803 -0.094 0.000 0.855 111 Q CB -0.351 28.319 28.738 -0.113 0.000 0.918 111 Q HN 0.680 nan 8.270 nan 0.000 0.444 112 L N 0.339 121.471 121.223 -0.151 0.000 2.017 112 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 112 L C 2.205 178.848 176.870 -0.380 0.000 1.073 112 L CA 1.375 56.063 54.840 -0.252 0.000 0.745 112 L CB -0.501 41.402 42.059 -0.260 0.000 0.894 112 L HN 0.135 nan 8.230 nan 0.000 0.432 113 A N -0.122 122.431 122.820 -0.445 0.000 1.883 113 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 113 A C 2.440 179.846 177.584 -0.296 0.000 1.186 113 A CA 1.979 53.686 52.037 -0.550 0.000 0.624 113 A CB -0.811 17.944 19.000 -0.407 0.000 0.822 113 A HN 0.556 nan 8.150 nan 0.000 0.444 114 A N -0.687 122.021 122.820 -0.187 0.000 1.902 114 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 114 A C 2.154 179.660 177.584 -0.131 0.000 1.181 114 A CA 1.733 53.695 52.037 -0.126 0.000 0.623 114 A CB -0.661 18.284 19.000 -0.092 0.000 0.818 114 A HN 0.725 nan 8.150 nan 0.000 0.443 115 L N -0.292 120.827 121.223 -0.172 0.000 2.042 115 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 115 L C 2.027 178.760 176.870 -0.229 0.000 1.076 115 L CA 1.734 56.454 54.840 -0.200 0.000 0.749 115 L CB -0.310 41.612 42.059 -0.228 0.000 0.893 115 L HN 0.396 nan 8.230 nan 0.000 0.432 116 L N -0.474 120.616 121.223 -0.222 0.000 2.599 116 L HA 0.214 4.554 4.340 -0.001 0.000 0.230 116 L C 1.179 178.171 176.870 0.205 0.000 1.141 116 L CA 0.457 55.231 54.840 -0.109 0.000 0.877 116 L CB -0.807 41.124 42.059 -0.214 0.000 1.009 116 L HN 0.549 nan 8.230 nan 0.000 0.447 117 G N 1.651 110.489 108.800 0.063 0.000 2.289 117 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.280 117 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.280 117 G C -0.241 174.640 174.900 -0.031 0.000 1.089 117 G CA -0.188 44.955 45.100 0.071 0.000 0.939 117 G HN 0.290 nan 8.290 nan 0.000 0.499 118 I N 0.507 121.005 120.570 -0.120 0.000 2.433 118 I HA 0.343 4.512 4.170 -0.001 0.000 0.292 118 I C 0.494 176.557 176.117 -0.091 0.000 1.001 118 I CA -0.782 60.435 61.300 -0.137 0.000 1.119 118 I CB 2.094 39.896 38.000 -0.331 0.000 1.289 118 I HN 0.056 nan 8.210 nan 0.000 0.438 119 T N 5.592 120.128 114.554 -0.030 0.000 2.737 119 T HA 0.230 4.580 4.350 -0.001 0.000 0.296 119 T C 0.148 174.846 174.700 -0.002 0.000 0.922 119 T CA -0.345 61.743 62.100 -0.021 0.000 1.079 119 T CB 0.652 69.511 68.868 -0.014 0.000 0.892 119 T HN 0.176 nan 8.240 nan 0.000 0.514 120 V N 5.656 125.572 119.914 0.004 0.000 2.637 120 V HA 0.150 4.269 4.120 -0.001 0.000 0.296 120 V C 0.917 176.893 176.094 -0.196 0.000 1.046 120 V CA 0.400 62.705 62.300 0.008 0.000 1.066 120 V CB 0.864 32.710 31.823 0.037 0.000 0.968 120 V HN 0.975 nan 8.190 nan 0.000 0.483 121 M N 2.773 122.085 119.600 -0.480 0.000 2.260 121 M HA 0.422 4.901 4.480 -0.001 0.000 0.326 121 M C 0.642 176.348 176.300 -0.989 0.000 0.930 121 M CA 0.521 55.414 55.300 -0.678 0.000 1.051 121 M CB 1.326 33.494 32.600 -0.720 0.000 1.748 121 M HN 0.883 nan 8.290 nan 0.000 0.606 122 G N 0.979 109.175 108.800 -1.006 0.000 2.335 122 G HA2 0.354 4.314 3.960 -0.001 0.000 0.291 122 G HA3 0.354 4.314 3.960 -0.001 0.000 0.291 122 G C -1.965 172.711 174.900 -0.374 0.000 1.261 122 G CA -0.720 43.964 45.100 -0.694 0.000 0.871 122 G HN 0.270 nan 8.290 nan 0.000 0.491 123 E N -1.211 118.948 120.200 -0.069 0.000 2.352 123 E HA 0.586 4.936 4.350 -0.001 0.000 0.280 123 E C -0.098 176.436 176.600 -0.110 0.000 0.930 123 E CA -0.972 55.350 56.400 -0.130 0.000 0.765 123 E CB 1.944 31.533 29.700 -0.185 0.000 1.219 123 E HN 0.344 nan 8.360 nan 0.000 0.434 124 I N 0.616 121.008 120.570 -0.297 0.000 2.480 124 I HA 0.079 4.248 4.170 -0.001 0.000 0.251 124 I C 0.590 176.594 176.117 -0.188 0.000 1.124 124 I CA 0.812 61.881 61.300 -0.384 0.000 1.444 124 I CB 0.124 37.809 38.000 -0.524 0.000 1.098 124 I HN 0.582 nan 8.210 nan 0.000 0.428 125 E N -1.217 118.854 120.200 -0.214 0.000 2.423 125 E HA 0.192 4.541 4.350 -0.001 0.000 0.280 125 E C -2.087 174.388 176.600 -0.209 0.000 1.030 125 E CA -1.538 54.764 56.400 -0.164 0.000 0.812 125 E CB 2.088 31.674 29.700 -0.189 0.000 1.313 125 E HN -0.322 nan 8.360 nan 0.000 0.456 126 P HA -0.202 nan 4.420 nan 0.000 0.219 126 P C 0.628 177.819 177.300 -0.181 0.000 1.158 126 P CA 1.618 64.643 63.100 -0.124 0.000 0.895 126 P CB 0.181 31.854 31.700 -0.046 0.000 0.792 127 L N -2.471 118.579 121.223 -0.288 0.000 2.818 127 L HA 0.139 4.479 4.340 -0.001 0.000 0.243 127 L C -0.090 176.507 176.870 -0.455 0.000 1.185 127 L CA -0.174 54.495 54.840 -0.286 0.000 0.988 127 L CB 0.571 42.539 42.059 -0.151 0.000 1.292 127 L HN -0.274 nan 8.230 nan 0.000 0.519 128 V N 0.618 120.220 119.914 -0.519 0.000 2.315 128 V HA 0.309 4.428 4.120 -0.001 0.000 0.265 128 V C -2.303 173.477 176.094 -0.523 0.000 1.019 128 V CA -1.489 60.492 62.300 -0.531 0.000 0.824 128 V CB 0.687 32.179 31.823 -0.551 0.000 1.072 128 V HN 0.016 nan 8.190 nan 0.000 0.448 129 P HA 0.225 nan 4.420 nan 0.000 0.272 129 P C -0.890 175.853 177.300 -0.927 0.000 1.230 129 P CA -0.027 62.589 63.100 -0.808 0.000 0.788 129 P CB 0.677 31.741 31.700 -1.059 0.000 0.949 130 W N 0.923 121.802 121.300 -0.702 0.000 3.031 130 W HA 0.770 5.430 4.660 -0.000 0.000 0.337 130 W C -1.036 175.494 176.519 0.018 0.000 1.187 130 W CA -0.475 56.653 57.345 -0.361 0.000 1.166 130 W CB 1.132 30.373 29.460 -0.364 0.000 1.437 130 W HN 0.727 nan 8.180 nan 0.000 0.551 131 G N 1.121 110.158 108.800 0.395 0.000 2.427 131 G HA2 0.501 4.461 3.960 -0.001 0.000 0.306 131 G HA3 0.501 4.461 3.960 -0.001 0.000 0.306 131 G C -1.917 173.227 174.900 0.406 0.000 1.280 131 G CA -0.957 44.237 45.100 0.155 0.000 0.837 131 G HN 0.615 nan 8.290 nan 0.000 0.482 132 E N -0.472 119.866 120.200 0.229 0.000 2.340 132 E HA 0.449 4.798 4.350 -0.001 0.000 0.273 132 E C -0.762 175.890 176.600 0.087 0.000 0.891 132 E CA -0.816 55.703 56.400 0.199 0.000 0.757 132 E CB 2.899 32.706 29.700 0.178 0.000 1.231 132 E HN 0.342 nan 8.360 nan 0.000 0.439 133 L N 2.187 123.440 121.223 0.050 0.000 2.455 133 L HA -0.004 4.336 4.340 -0.001 0.000 0.272 133 L C 1.857 178.702 176.870 -0.041 0.000 1.174 133 L CA 0.251 55.073 54.840 -0.030 0.000 0.869 133 L CB 0.309 42.322 42.059 -0.077 0.000 1.130 133 L HN 0.829 nan 8.230 nan 0.000 0.474 134 T N -0.096 114.423 114.554 -0.059 0.000 2.833 134 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 134 T C 0.761 175.412 174.700 -0.082 0.000 1.054 134 T CA 0.817 62.884 62.100 -0.054 0.000 1.135 134 T CB 0.042 68.880 68.868 -0.050 0.000 0.869 134 T HN 0.513 nan 8.240 nan 0.000 0.466 135 M N 2.453 121.969 119.600 -0.139 0.000 2.065 135 M HA 0.414 4.894 4.480 -0.001 0.000 0.332 135 M C -2.996 173.194 176.300 -0.184 0.000 0.988 135 M CA -2.555 52.641 55.300 -0.172 0.000 0.944 135 M CB 1.473 33.922 32.600 -0.253 0.000 1.357 135 M HN -0.136 nan 8.290 nan 0.000 0.388 136 P HA 0.109 nan 4.420 nan 0.000 0.264 136 P C -1.105 176.120 177.300 -0.126 0.000 1.193 136 P CA -0.192 62.850 63.100 -0.095 0.000 0.763 136 P CB 0.568 32.244 31.700 -0.039 0.000 0.810 137 V N 0.948 120.777 119.914 -0.142 0.000 3.159 137 V HA 0.721 4.841 4.120 -0.001 0.000 0.308 137 V C -2.879 173.135 176.094 -0.134 0.000 1.190 137 V CA -3.160 59.047 62.300 -0.155 0.000 1.037 137 V CB 1.749 33.432 31.823 -0.235 0.000 1.060 137 V HN 0.201 nan 8.190 nan 0.000 0.437 138 P HA 0.274 nan 4.420 nan 0.000 0.273 138 P C 1.050 178.212 177.300 -0.229 0.000 1.250 138 P CA 0.659 63.694 63.100 -0.108 0.000 0.793 138 P CB 0.670 32.340 31.700 -0.050 0.000 1.011 139 G N 0.400 109.016 108.800 -0.308 0.000 2.440 139 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 139 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 139 G C 1.260 175.673 174.900 -0.811 0.000 1.154 139 G CA 0.616 45.405 45.100 -0.519 0.000 0.767 139 G HN 0.456 nan 8.290 nan 0.000 0.552 140 L N 0.469 121.286 121.223 -0.677 0.000 2.093 140 L HA 0.128 4.468 4.340 -0.001 0.000 0.208 140 L C 2.518 179.132 176.870 -0.426 0.000 1.085 140 L CA 2.034 56.419 54.840 -0.757 0.000 0.755 140 L CB -0.636 41.312 42.059 -0.184 0.000 0.904 140 L HN 0.337 nan 8.230 nan 0.000 0.435 141 E N -0.941 119.093 120.200 -0.276 0.000 2.110 141 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 141 E C 2.072 178.548 176.600 -0.206 0.000 0.988 141 E CA 1.273 57.557 56.400 -0.194 0.000 0.804 141 E CB -0.225 29.374 29.700 -0.168 0.000 0.745 141 E HN 0.395 nan 8.360 nan 0.000 0.458 142 L N 0.625 121.678 121.223 -0.283 0.000 2.093 142 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 142 L C 2.082 178.759 176.870 -0.322 0.000 1.085 142 L CA 1.967 56.630 54.840 -0.295 0.000 0.755 142 L CB -0.732 41.104 42.059 -0.373 0.000 0.904 142 L HN 0.057 nan 8.230 nan 0.000 0.435 143 A N -1.265 121.351 122.820 -0.339 0.000 1.908 143 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 143 A C 2.346 179.871 177.584 -0.100 0.000 1.181 143 A CA 2.118 54.051 52.037 -0.172 0.000 0.627 143 A CB -0.942 17.928 19.000 -0.217 0.000 0.818 143 A HN 0.552 nan 8.150 nan 0.000 0.445 144 S N -1.745 113.903 115.700 -0.086 0.000 2.428 144 S HA -0.127 4.343 4.470 -0.001 0.000 0.230 144 S C 1.549 176.176 174.600 0.045 0.000 1.014 144 S CA 0.657 58.848 58.200 -0.015 0.000 0.957 144 S CB -0.436 62.761 63.200 -0.005 0.000 0.784 144 S HN 0.786 nan 8.310 nan 0.000 0.499 145 W N 2.069 123.256 121.300 -0.187 0.000 2.381 145 W HA -0.049 4.611 4.660 -0.001 0.000 0.301 145 W C 1.522 177.927 176.519 -0.189 0.000 1.205 145 W CA 0.734 57.970 57.345 -0.181 0.000 1.285 145 W CB -0.225 29.107 29.460 -0.213 0.000 1.133 145 W HN 0.236 nan 8.180 nan 0.000 0.521 146 I N 0.934 121.433 120.570 -0.119 0.000 2.252 146 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 146 I C 2.499 178.487 176.117 -0.215 0.000 1.102 146 I CA 1.953 63.091 61.300 -0.269 0.000 1.385 146 I CB -0.660 37.173 38.000 -0.278 0.000 1.064 146 I HN 0.041 nan 8.210 nan 0.000 0.414 147 E N 1.515 121.639 120.200 -0.127 0.000 2.051 147 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 147 E C 2.236 178.765 176.600 -0.118 0.000 0.991 147 E CA 1.534 57.883 56.400 -0.086 0.000 0.799 147 E CB -0.089 29.592 29.700 -0.032 0.000 0.748 147 E HN 0.451 nan 8.360 nan 0.000 0.449 148 A N 1.077 123.813 122.820 -0.140 0.000 1.930 148 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 148 A C 2.179 179.596 177.584 -0.278 0.000 1.175 148 A CA 1.290 53.228 52.037 -0.166 0.000 0.627 148 A CB -0.370 18.557 19.000 -0.121 0.000 0.815 148 A HN 0.144 nan 8.150 nan 0.000 0.443 149 R N -0.419 119.811 120.500 -0.450 0.000 2.093 149 R HA 0.124 4.464 4.340 -0.001 0.000 0.224 149 R C 1.675 177.797 176.300 -0.298 0.000 1.101 149 R CA 0.894 56.696 56.100 -0.497 0.000 0.979 149 R CB -0.769 29.064 30.300 -0.778 0.000 0.877 149 R HN 0.552 nan 8.270 nan 0.000 0.441 150 L N -0.446 120.636 121.223 -0.234 0.000 2.585 150 L HA 0.232 4.571 4.340 -0.001 0.000 0.226 150 L C 0.858 177.684 176.870 -0.075 0.000 1.113 150 L CA 0.430 55.186 54.840 -0.141 0.000 0.876 150 L CB 0.020 42.006 42.059 -0.122 0.000 1.072 150 L HN 0.357 nan 8.230 nan 0.000 0.468 151 G N 1.537 110.288 108.800 -0.082 0.000 2.160 151 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.251 151 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.251 151 G C 0.224 175.114 174.900 -0.017 0.000 1.008 151 G CA 0.401 45.476 45.100 -0.042 0.000 0.724 151 G HN 0.419 nan 8.290 nan 0.000 0.514 152 R N -0.413 120.074 120.500 -0.021 0.000 2.515 152 R HA 0.405 4.745 4.340 -0.001 0.000 0.278 152 R C -0.264 176.039 176.300 0.005 0.000 1.107 152 R CA -0.869 55.233 56.100 0.004 0.000 0.945 152 R CB 0.845 31.161 30.300 0.025 0.000 1.219 152 R HN 0.136 nan 8.270 nan 0.000 0.434 153 K N 6.026 126.439 120.400 0.023 0.000 2.419 153 K HA 0.134 4.453 4.320 -0.001 0.000 0.282 153 K C -1.949 174.688 176.600 0.063 0.000 1.056 153 K CA -0.950 55.362 56.287 0.041 0.000 1.035 153 K CB 0.617 33.147 32.500 0.051 0.000 0.921 153 K HN 0.381 nan 8.250 nan 0.000 0.472 154 P HA 0.060 nan 4.420 nan 0.000 0.279 154 P C -0.755 176.639 177.300 0.158 0.000 1.252 154 P CA -0.616 62.550 63.100 0.110 0.000 0.811 154 P CB 0.906 32.689 31.700 0.138 0.000 1.035 155 L N 2.597 123.904 121.223 0.140 0.000 2.331 155 L HA 0.450 4.790 4.340 -0.001 0.000 0.278 155 L C -0.846 176.144 176.870 0.200 0.000 1.106 155 L CA -0.270 54.665 54.840 0.159 0.000 0.824 155 L CB 0.138 42.283 42.059 0.144 0.000 1.142 155 L HN 0.418 nan 8.230 nan 0.000 0.443 156 W N 7.087 128.386 121.300 -0.002 0.000 2.600 156 W HA 0.508 5.167 4.660 -0.000 0.000 0.325 156 W C -1.528 174.945 176.519 -0.077 0.000 1.034 156 W CA -1.680 55.581 57.345 -0.141 0.000 1.226 156 W CB 1.296 30.724 29.460 -0.052 0.000 1.379 156 W HN 0.721 nan 8.180 nan 0.000 0.466 157 C N 6.381 125.508 119.300 -0.289 0.000 2.293 157 C HA 0.817 5.277 4.460 -0.001 0.000 0.323 157 C C 0.765 175.371 174.990 -0.639 0.000 1.240 157 C CA 0.080 58.844 59.018 -0.424 0.000 1.497 157 C CB -0.147 27.549 27.740 -0.073 0.000 2.171 157 C HN 1.013 nan 8.230 nan 0.000 0.465 158 G N 4.232 112.415 108.800 -1.028 0.000 4.379 158 G HA2 0.158 4.118 3.960 -0.001 0.000 0.290 158 G HA3 0.158 4.118 3.960 -0.001 0.000 0.290 158 G C 0.479 175.150 174.900 -0.382 0.000 1.065 158 G CA -0.038 44.727 45.100 -0.557 0.000 0.833 158 G HN 0.743 nan 8.290 nan 0.000 0.512 159 D N 0.945 121.144 120.400 -0.336 0.000 2.190 159 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 159 D C 2.223 178.442 176.300 -0.135 0.000 0.992 159 D CA 1.960 55.837 54.000 -0.204 0.000 0.854 159 D CB 0.153 40.859 40.800 -0.157 0.000 0.936 159 D HN 0.483 nan 8.370 nan 0.000 0.462 160 T N -3.199 111.261 114.554 -0.156 0.000 3.393 160 T HA 0.456 4.806 4.350 -0.001 0.000 0.298 160 T C 0.685 175.297 174.700 -0.147 0.000 1.004 160 T CA -0.436 61.600 62.100 -0.106 0.000 0.956 160 T CB 0.445 69.271 68.868 -0.071 0.000 1.182 160 T HN 0.046 nan 8.240 nan 0.000 0.497 161 G N 2.236 110.837 108.800 -0.332 0.000 2.537 161 G HA2 0.581 4.541 3.960 -0.001 0.000 0.273 161 G HA3 0.581 4.541 3.960 -0.001 0.000 0.273 161 G C -2.625 172.290 174.900 0.025 0.000 1.189 161 G CA -1.451 43.343 45.100 -0.510 0.000 0.881 161 G HN 0.165 nan 8.290 nan 0.000 0.535 162 P HA 0.113 nan 4.420 nan 0.000 0.270 162 P C 0.419 177.914 177.300 0.325 0.000 1.227 162 P CA -0.072 63.176 63.100 0.246 0.000 0.788 162 P CB 0.706 32.546 31.700 0.234 0.000 0.926 163 E N -0.334 119.982 120.200 0.193 0.000 2.150 163 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 163 E C 0.619 177.294 176.600 0.124 0.000 0.985 163 E CA 0.748 57.245 56.400 0.161 0.000 0.814 163 E CB -0.117 29.643 29.700 0.101 0.000 0.752 163 E HN 0.163 nan 8.360 nan 0.000 0.466 164 V N 0.386 120.364 119.914 0.107 0.000 2.709 164 V HA 0.349 4.469 4.120 -0.001 0.000 0.308 164 V C -1.039 175.097 176.094 0.069 0.000 1.062 164 V CA -1.130 61.198 62.300 0.048 0.000 0.901 164 V CB 2.100 33.941 31.823 0.029 0.000 1.003 164 V HN -0.122 nan 8.190 nan 0.000 0.425 165 V N 6.715 126.641 119.914 0.019 0.000 2.406 165 V HA 0.357 4.477 4.120 -0.001 0.000 0.272 165 V C 0.583 176.715 176.094 0.064 0.000 1.043 165 V CA 0.532 62.877 62.300 0.076 0.000 0.915 165 V CB 1.077 32.922 31.823 0.038 0.000 0.988 165 V HN 1.090 nan 8.190 nan 0.000 0.466 166 Q N 4.401 124.266 119.800 0.109 0.000 2.644 166 Q HA 0.262 4.601 4.340 -0.001 0.000 0.220 166 Q C 1.202 177.299 176.000 0.162 0.000 0.866 166 Q CA -0.297 55.565 55.803 0.099 0.000 0.915 166 Q CB 0.508 29.301 28.738 0.092 0.000 1.191 166 Q HN 0.669 nan 8.270 nan 0.000 0.641 167 R N 1.036 121.663 120.500 0.211 0.000 2.308 167 R HA 0.443 4.783 4.340 -0.001 0.000 0.305 167 R C -1.545 174.958 176.300 0.339 0.000 1.053 167 R CA -0.109 56.173 56.100 0.304 0.000 0.957 167 R CB 1.120 31.576 30.300 0.260 0.000 1.022 167 R HN 0.072 nan 8.270 nan 0.000 0.461 168 V N 3.238 123.416 119.914 0.440 0.000 2.841 168 V HA 0.681 4.801 4.120 -0.001 0.000 0.310 168 V C -0.687 175.774 176.094 0.613 0.000 1.090 168 V CA -0.800 61.786 62.300 0.476 0.000 0.930 168 V CB 1.855 33.921 31.823 0.405 0.000 1.014 168 V HN 0.993 nan 8.190 nan 0.000 0.425 169 A N 3.558 126.721 122.820 0.570 0.000 2.354 169 A HA 1.075 5.395 4.320 -0.001 0.000 0.321 169 A C -1.300 176.622 177.584 0.564 0.000 1.125 169 A CA -0.565 51.724 52.037 0.419 0.000 0.799 169 A CB 1.593 20.776 19.000 0.305 0.000 1.293 169 A HN 1.491 nan 8.150 nan 0.000 0.452 170 W N -1.225 120.195 121.300 0.200 0.000 3.005 170 W HA 0.624 5.284 4.660 -0.000 0.000 0.343 170 W C -1.594 174.952 176.519 0.045 0.000 1.243 170 W CA -1.063 56.256 57.345 -0.044 0.000 1.186 170 W CB 0.833 30.231 29.460 -0.104 0.000 1.453 170 W HN 1.071 nan 8.180 nan 0.000 0.575 171 C N 3.408 122.793 119.300 0.142 0.000 2.924 171 C HA 0.598 5.057 4.460 -0.001 0.000 0.400 171 C C 0.386 175.481 174.990 0.175 0.000 1.032 171 C CA 0.355 59.460 59.018 0.145 0.000 1.236 171 C CB 0.104 28.016 27.740 0.287 0.000 1.660 171 C HN 1.026 nan 8.230 nan 0.000 0.510 172 T N 3.290 117.940 114.554 0.160 0.000 2.813 172 T HA 0.625 4.974 4.350 -0.001 0.000 0.297 172 T C 1.062 175.766 174.700 0.006 0.000 1.036 172 T CA 1.231 63.376 62.100 0.075 0.000 1.044 172 T CB 1.081 69.979 68.868 0.051 0.000 0.993 172 T HN 2.694 nan 8.240 nan 0.000 0.535 173 G N 0.971 109.677 108.800 -0.155 0.000 2.509 173 G HA2 0.008 3.967 3.960 -0.001 0.000 0.259 173 G HA3 0.008 3.967 3.960 -0.001 0.000 0.259 173 G C 0.400 175.037 174.900 -0.437 0.000 1.169 173 G CA 0.005 44.711 45.100 -0.656 0.000 0.953 173 G HN 1.793 nan 8.290 nan 0.000 0.563 174 G N 0.647 109.276 108.800 -0.286 0.000 3.506 174 G HA2 0.595 4.555 3.960 -0.001 0.000 0.268 174 G HA3 0.595 4.555 3.960 -0.001 0.000 0.268 174 G C 0.647 175.616 174.900 0.115 0.000 0.959 174 G CA 0.970 46.091 45.100 0.035 0.000 1.823 174 G HN 1.719 nan 8.290 nan 0.000 0.615 175 G N 0.557 109.479 108.800 0.204 0.000 3.936 175 G HA2 0.262 4.222 3.960 -0.001 0.000 0.296 175 G HA3 0.262 4.222 3.960 -0.001 0.000 0.296 175 G C 0.960 176.129 174.900 0.450 0.000 1.121 175 G CA -0.294 45.023 45.100 0.363 0.000 0.899 175 G HN 0.461 nan 8.290 nan 0.000 0.542 176 Q N 0.754 120.743 119.800 0.316 0.000 2.291 176 Q HA -0.088 4.252 4.340 -0.001 0.000 0.206 176 Q C 2.521 178.623 176.000 0.169 0.000 0.976 176 Q CA 1.398 57.429 55.803 0.380 0.000 0.875 176 Q CB -0.171 28.690 28.738 0.205 0.000 0.927 176 Q HN 0.531 nan 8.270 nan 0.000 0.450 177 S N -0.919 114.770 115.700 -0.018 0.000 2.522 177 S HA -0.007 4.463 4.470 -0.001 0.000 0.227 177 S C 1.053 175.505 174.600 -0.246 0.000 0.986 177 S CA 0.132 58.224 58.200 -0.181 0.000 0.929 177 S CB -0.243 62.791 63.200 -0.277 0.000 0.769 177 S HN 0.259 nan 8.310 nan 0.000 0.529 178 F N 1.257 121.191 119.950 -0.026 0.000 2.797 178 F HA 0.437 4.964 4.527 -0.001 0.000 0.302 178 F C 1.580 177.042 175.800 -0.563 0.000 1.130 178 F CA -1.109 56.788 58.000 -0.173 0.000 1.387 178 F CB -0.490 38.493 39.000 -0.027 0.000 1.107 178 F HN 0.247 nan 8.300 nan 0.000 0.577 179 I N -0.069 120.194 120.570 -0.511 0.000 2.286 179 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 179 I C 1.737 177.645 176.117 -0.348 0.000 1.115 179 I CA 1.630 62.479 61.300 -0.751 0.000 1.392 179 I CB -0.027 37.763 38.000 -0.351 0.000 1.065 179 I HN -0.064 nan 8.210 nan 0.000 0.418 180 D N -0.189 120.101 120.400 -0.183 0.000 2.183 180 D HA -0.160 4.480 4.640 -0.001 0.000 0.203 180 D C 2.305 178.570 176.300 -0.059 0.000 0.969 180 D CA 1.320 55.264 54.000 -0.093 0.000 0.842 180 D CB -0.090 40.675 40.800 -0.060 0.000 0.957 180 D HN 0.306 nan 8.370 nan 0.000 0.484 181 S N 0.077 115.747 115.700 -0.051 0.000 2.368 181 S HA -0.103 4.366 4.470 -0.001 0.000 0.224 181 S C 2.062 176.654 174.600 -0.015 0.000 1.029 181 S CA 1.386 59.587 58.200 0.001 0.000 0.988 181 S CB -0.157 63.082 63.200 0.066 0.000 0.838 181 S HN 0.202 nan 8.310 nan 0.000 0.462 182 A N 1.550 124.300 122.820 -0.116 0.000 1.883 182 A HA 0.159 4.479 4.320 -0.001 0.000 0.217 182 A C 2.510 180.132 177.584 0.063 0.000 1.186 182 A CA 1.997 54.002 52.037 -0.054 0.000 0.624 182 A CB -1.490 17.401 19.000 -0.181 0.000 0.822 182 A HN 0.824 nan 8.150 nan 0.000 0.444 183 A N -0.555 122.272 122.820 0.011 0.000 1.902 183 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 183 A C 2.220 179.830 177.584 0.044 0.000 1.181 183 A CA 1.848 53.912 52.037 0.045 0.000 0.623 183 A CB -0.445 18.564 19.000 0.015 0.000 0.818 183 A HN 0.506 nan 8.150 nan 0.000 0.443 184 R N -1.801 118.720 120.500 0.035 0.000 2.120 184 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 184 R C 1.794 178.109 176.300 0.026 0.000 1.123 184 R CA 1.538 57.651 56.100 0.021 0.000 0.975 184 R CB -0.435 29.878 30.300 0.023 0.000 0.866 184 R HN 0.564 nan 8.270 nan 0.000 0.446 185 F N -0.239 119.662 119.950 -0.083 0.000 2.146 185 F HA 0.123 4.650 4.527 -0.001 0.000 0.298 185 F C 0.699 176.408 175.800 -0.152 0.000 1.096 185 F CA 1.672 59.593 58.000 -0.132 0.000 1.275 185 F CB 0.245 39.150 39.000 -0.158 0.000 1.008 185 F HN 0.120 nan 8.300 nan 0.000 0.480 186 G N 1.068 109.884 108.800 0.027 0.000 3.199 186 G HA2 0.288 4.247 3.960 -0.001 0.000 0.680 186 G HA3 0.288 4.247 3.960 -0.001 0.000 0.680 186 G C -1.261 173.690 174.900 0.084 0.000 1.197 186 G CA -0.485 44.581 45.100 -0.057 0.000 1.143 186 G HN 1.132 nan 8.290 nan 0.000 0.492 187 V N -1.171 118.836 119.914 0.155 0.000 3.216 187 V HA 0.849 4.969 4.120 -0.001 0.000 0.302 187 V C 0.240 176.467 176.094 0.223 0.000 1.286 187 V CA -0.247 62.187 62.300 0.224 0.000 1.048 187 V CB 2.075 34.085 31.823 0.313 0.000 1.081 187 V HN 0.312 nan 8.190 nan 0.000 0.442 188 D N 1.024 121.582 120.400 0.264 0.000 2.277 188 D HA 0.494 5.134 4.640 -0.001 0.000 0.209 188 D C 0.673 177.215 176.300 0.403 0.000 0.970 188 D CA 1.703 55.880 54.000 0.296 0.000 0.874 188 D CB 1.103 42.068 40.800 0.275 0.000 0.982 188 D HN 1.064 nan 8.370 nan 0.000 0.504 189 A N -0.059 123.019 122.820 0.430 0.000 2.587 189 A HA 0.572 4.892 4.320 -0.001 0.000 0.293 189 A C -1.863 176.063 177.584 0.570 0.000 1.087 189 A CA -0.601 51.757 52.037 0.535 0.000 0.692 189 A CB 1.807 21.153 19.000 0.577 0.000 1.291 189 A HN -0.015 nan 8.150 nan 0.000 0.407 190 F N 1.143 121.363 119.950 0.450 0.000 2.540 190 F HA 0.814 5.341 4.527 -0.000 0.000 0.317 190 F C -1.146 174.908 175.800 0.424 0.000 1.104 190 F CA -1.340 56.922 58.000 0.436 0.000 0.913 190 F CB 1.356 40.632 39.000 0.460 0.000 1.170 190 F HN 0.456 nan 8.300 nan 0.000 0.450 191 I N 5.154 125.418 120.570 -0.510 0.000 2.582 191 I HA 0.503 4.673 4.170 -0.001 0.000 0.292 191 I C -0.252 175.503 176.117 -0.603 0.000 1.066 191 I CA -0.360 60.713 61.300 -0.378 0.000 1.053 191 I CB 2.316 40.251 38.000 -0.109 0.000 1.241 191 I HN 0.701 nan 8.210 nan 0.000 0.421 192 T N 2.107 116.433 114.554 -0.381 0.000 2.587 192 T HA 0.542 4.892 4.350 -0.001 0.000 0.282 192 T C 0.544 175.218 174.700 -0.045 0.000 1.018 192 T CA 0.276 62.283 62.100 -0.155 0.000 1.120 192 T CB 1.337 70.231 68.868 0.043 0.000 1.538 192 T HN 0.681 nan 8.240 nan 0.000 0.480 193 G N -0.354 108.462 108.800 0.026 0.000 2.763 193 G HA2 0.344 4.304 3.960 -0.001 0.000 0.205 193 G HA3 0.344 4.304 3.960 -0.001 0.000 0.205 193 G C 0.256 175.222 174.900 0.110 0.000 1.137 193 G CA 0.068 45.189 45.100 0.035 0.000 0.839 193 G HN 0.643 nan 8.290 nan 0.000 0.596 194 E N -0.938 119.352 120.200 0.150 0.000 2.302 194 E HA 0.598 4.947 4.350 -0.001 0.000 0.255 194 E C -1.341 175.413 176.600 0.257 0.000 1.099 194 E CA -0.635 55.879 56.400 0.190 0.000 0.929 194 E CB 2.768 32.581 29.700 0.189 0.000 1.203 194 E HN 0.024 nan 8.360 nan 0.000 0.459 195 V N 0.112 120.157 119.914 0.219 0.000 3.049 195 V HA 0.505 4.625 4.120 -0.001 0.000 0.309 195 V C -1.357 174.801 176.094 0.107 0.000 1.148 195 V CA -0.248 62.193 62.300 0.235 0.000 0.990 195 V CB 2.376 34.382 31.823 0.305 0.000 1.039 195 V HN 0.676 nan 8.190 nan 0.000 0.430 196 S N 2.510 118.233 115.700 0.040 0.000 2.632 196 S HA 0.412 4.882 4.470 -0.001 0.000 0.289 196 S C 0.560 175.130 174.600 -0.050 0.000 1.115 196 S CA -0.375 57.824 58.200 -0.002 0.000 0.889 196 S CB 1.853 65.048 63.200 -0.008 0.000 1.116 196 S HN 0.911 nan 8.310 nan 0.000 0.486 197 E N 1.624 121.799 120.200 -0.042 0.000 2.070 197 E HA -0.231 4.118 4.350 -0.001 0.000 0.197 197 E C 1.775 178.301 176.600 -0.123 0.000 1.004 197 E CA 1.690 58.047 56.400 -0.071 0.000 0.805 197 E CB -0.074 29.619 29.700 -0.012 0.000 0.744 197 E HN 0.720 nan 8.360 nan 0.000 0.451 198 Q N -0.296 119.477 119.800 -0.046 0.000 2.291 198 Q HA -0.074 4.265 4.340 -0.001 0.000 0.205 198 Q C 1.890 177.822 176.000 -0.113 0.000 0.970 198 Q CA 1.513 57.317 55.803 0.002 0.000 0.876 198 Q CB -0.748 28.001 28.738 0.018 0.000 0.935 198 Q HN 0.124 nan 8.270 nan 0.000 0.455 199 T N 2.125 116.560 114.554 -0.199 0.000 2.720 199 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 199 T C 1.925 176.366 174.700 -0.432 0.000 1.037 199 T CA 1.170 63.055 62.100 -0.359 0.000 1.144 199 T CB -0.040 68.551 68.868 -0.462 0.000 0.864 199 T HN 0.198 nan 8.240 nan 0.000 0.444 200 I N 0.961 121.301 120.570 -0.383 0.000 2.315 200 I HA -0.110 4.060 4.170 -0.001 0.000 0.248 200 I C 2.385 178.324 176.117 -0.296 0.000 1.117 200 I CA 1.389 62.479 61.300 -0.349 0.000 1.404 200 I CB -1.078 36.713 38.000 -0.348 0.000 1.071 200 I HN 0.342 nan 8.210 nan 0.000 0.419 201 H N 0.243 119.248 119.070 -0.109 0.000 2.357 201 H HA 0.001 4.557 4.556 -0.001 0.000 0.301 201 H C 2.488 177.760 175.328 -0.093 0.000 1.082 201 H CA 1.285 57.282 56.048 -0.085 0.000 1.342 201 H CB -0.389 29.331 29.762 -0.069 0.000 1.389 201 H HN 0.194 nan 8.280 nan 0.000 0.511 202 S N 0.753 116.444 115.700 -0.016 0.000 2.374 202 S HA -0.205 4.265 4.470 -0.001 0.000 0.227 202 S C 2.459 177.027 174.600 -0.054 0.000 1.037 202 S CA 1.158 59.327 58.200 -0.052 0.000 1.024 202 S CB -0.333 62.803 63.200 -0.106 0.000 0.861 202 S HN 0.575 nan 8.310 nan 0.000 0.456 203 A N 1.851 124.615 122.820 -0.093 0.000 1.865 203 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 203 A C 2.168 179.732 177.584 -0.033 0.000 1.191 203 A CA 1.558 53.575 52.037 -0.034 0.000 0.623 203 A CB -0.576 18.404 19.000 -0.032 0.000 0.826 203 A HN 0.448 nan 8.150 nan 0.000 0.444 204 R N -0.329 120.143 120.500 -0.047 0.000 2.082 204 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 204 R C 2.064 178.350 176.300 -0.022 0.000 1.136 204 R CA 1.773 57.849 56.100 -0.040 0.000 0.935 204 R CB -0.422 29.866 30.300 -0.019 0.000 0.842 204 R HN 0.678 nan 8.270 nan 0.000 0.430 205 E N 0.279 120.476 120.200 -0.005 0.000 2.347 205 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 205 E C 1.328 177.923 176.600 -0.009 0.000 1.008 205 E CA 0.600 56.996 56.400 -0.007 0.000 0.852 205 E CB 0.205 29.903 29.700 -0.003 0.000 0.783 205 E HN 0.403 nan 8.360 nan 0.000 0.505 206 Q N -0.476 119.319 119.800 -0.008 0.000 2.219 206 Q HA 0.145 4.484 4.340 -0.001 0.000 0.209 206 Q C 0.417 176.420 176.000 0.006 0.000 0.854 206 Q CA 0.143 55.946 55.803 -0.001 0.000 0.960 206 Q CB 1.288 30.027 28.738 0.002 0.000 1.116 206 Q HN 0.309 nan 8.270 nan 0.000 0.500 207 G N 1.963 110.758 108.800 -0.008 0.000 2.295 207 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.287 207 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.287 207 G C -0.103 174.792 174.900 -0.009 0.000 1.055 207 G CA 0.784 45.875 45.100 -0.016 0.000 0.922 207 G HN 0.379 nan 8.290 nan 0.000 0.503 208 L N -3.767 117.456 121.223 -0.000 0.000 2.327 208 L HA 0.810 5.150 4.340 -0.001 0.000 0.258 208 L C -0.036 176.829 176.870 -0.009 0.000 1.024 208 L CA -1.616 53.258 54.840 0.057 0.000 0.825 208 L CB 1.410 43.587 42.059 0.196 0.000 1.386 208 L HN 0.058 nan 8.230 nan 0.000 0.417 209 H N 1.210 120.440 119.070 0.267 0.000 2.620 209 H HA 0.346 4.902 4.556 -0.001 0.000 0.313 209 H C -1.411 174.077 175.328 0.267 0.000 1.075 209 H CA 0.133 56.345 56.048 0.272 0.000 1.397 209 H CB 1.622 31.623 29.762 0.399 0.000 1.446 209 H HN 0.518 nan 8.280 nan 0.000 0.493 210 F N 4.143 124.118 119.950 0.040 0.000 2.495 210 F HA 0.348 4.875 4.527 -0.000 0.000 0.327 210 F C -1.584 174.140 175.800 -0.126 0.000 1.103 210 F CA -0.953 57.094 58.000 0.079 0.000 0.949 210 F CB 0.883 39.946 39.000 0.105 0.000 1.142 210 F HN 0.322 nan 8.300 nan 0.000 0.457 211 Y N 3.893 123.648 120.300 -0.910 0.000 2.373 211 Y HA 0.656 5.206 4.550 -0.000 0.000 0.336 211 Y C -0.348 174.957 175.900 -0.991 0.000 0.979 211 Y CA -1.170 56.542 58.100 -0.647 0.000 1.080 211 Y CB 2.012 40.318 38.460 -0.258 0.000 1.190 211 Y HN 0.779 nan 8.280 nan 0.000 0.446 212 A N 1.830 124.396 122.820 -0.423 0.000 2.322 212 A HA 0.688 5.008 4.320 -0.001 0.000 0.327 212 A C 0.557 178.133 177.584 -0.015 0.000 1.394 212 A CA -0.075 51.881 52.037 -0.135 0.000 0.921 212 A CB -0.003 19.069 19.000 0.119 0.000 1.153 212 A HN 0.934 nan 8.150 nan 0.000 0.523 213 A N 1.918 124.723 122.820 -0.025 0.000 2.308 213 A HA 0.564 4.884 4.320 -0.001 0.000 0.217 213 A C 1.074 178.676 177.584 0.031 0.000 1.216 213 A CA 0.489 52.525 52.037 -0.002 0.000 0.864 213 A CB -0.381 18.583 19.000 -0.060 0.000 0.902 213 A HN 2.460 nan 8.150 nan 0.000 0.499 214 G N -1.570 107.272 108.800 0.069 0.000 3.326 214 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.681 214 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.681 214 G C -0.033 174.970 174.900 0.172 0.000 1.255 214 G CA 0.176 45.351 45.100 0.124 0.000 0.976 214 G HN 0.564 nan 8.290 nan 0.000 0.563 215 H N 1.249 120.391 119.070 0.120 0.000 2.270 215 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 215 H C 2.250 177.686 175.328 0.179 0.000 1.077 215 H CA 2.678 58.811 56.048 0.142 0.000 1.294 215 H CB 0.144 29.975 29.762 0.115 0.000 1.371 215 H HN 0.848 nan 8.280 nan 0.000 0.491 216 H N -0.187 119.077 119.070 0.324 0.000 2.290 216 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 216 H C 2.218 177.658 175.328 0.186 0.000 1.087 216 H CA 1.943 58.141 56.048 0.250 0.000 1.291 216 H CB -0.498 29.354 29.762 0.151 0.000 1.369 216 H HN 0.450 nan 8.280 nan 0.000 0.492 217 A N -0.398 122.557 122.820 0.226 0.000 1.948 217 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 217 A C 2.459 180.040 177.584 -0.005 0.000 1.177 217 A CA 2.383 54.485 52.037 0.108 0.000 0.636 217 A CB -1.169 17.896 19.000 0.109 0.000 0.815 217 A HN 0.740 nan 8.150 nan 0.000 0.449 218 T N -3.070 111.489 114.554 0.009 0.000 3.100 218 T HA 0.142 4.491 4.350 -0.001 0.000 0.253 218 T C 0.905 175.581 174.700 -0.040 0.000 1.118 218 T CA 0.960 63.040 62.100 -0.033 0.000 1.058 218 T CB 0.006 68.859 68.868 -0.026 0.000 0.953 218 T HN 0.581 nan 8.240 nan 0.000 0.515 219 E N 0.411 120.601 120.200 -0.018 0.000 2.569 219 E HA 0.255 4.605 4.350 -0.001 0.000 0.205 219 E C 1.505 178.053 176.600 -0.086 0.000 1.006 219 E CA -0.306 56.083 56.400 -0.020 0.000 0.985 219 E CB 0.411 30.225 29.700 0.189 0.000 1.060 219 E HN 0.431 nan 8.360 nan 0.000 0.460 220 R N 0.019 120.437 120.500 -0.136 0.000 2.210 220 R HA 0.041 4.380 4.340 -0.001 0.000 0.203 220 R C 2.234 178.386 176.300 -0.246 0.000 1.010 220 R CA 0.720 56.752 56.100 -0.113 0.000 1.008 220 R CB 0.034 30.331 30.300 -0.006 0.000 0.923 220 R HN 0.117 nan 8.270 nan 0.000 0.469 221 G N 0.738 109.418 108.800 -0.199 0.000 2.514 221 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 221 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 221 G C 1.457 176.216 174.900 -0.235 0.000 1.198 221 G CA 1.045 46.017 45.100 -0.213 0.000 0.780 221 G HN 0.434 nan 8.290 nan 0.000 0.565 222 G N 0.790 109.457 108.800 -0.222 0.000 2.433 222 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 222 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 222 G C 1.769 176.538 174.900 -0.219 0.000 1.186 222 G CA 1.066 46.033 45.100 -0.222 0.000 0.779 222 G HN 0.375 nan 8.290 nan 0.000 0.543 223 I N 0.951 121.399 120.570 -0.204 0.000 2.264 223 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 223 I C 2.609 178.572 176.117 -0.258 0.000 1.111 223 I CA 1.398 62.623 61.300 -0.126 0.000 1.382 223 I CB -0.422 37.601 38.000 0.039 0.000 1.060 223 I HN 0.223 nan 8.210 nan 0.000 0.418 224 R N 0.318 120.470 120.500 -0.580 0.000 2.115 224 R HA -0.079 4.261 4.340 -0.001 0.000 0.230 224 R C 2.136 178.251 176.300 -0.309 0.000 1.111 224 R CA 1.355 57.018 56.100 -0.728 0.000 0.976 224 R CB -0.317 29.372 30.300 -1.019 0.000 0.870 224 R HN 0.419 nan 8.270 nan 0.000 0.445 225 A N 0.885 123.563 122.820 -0.238 0.000 1.970 225 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 225 A C 1.946 179.493 177.584 -0.063 0.000 1.170 225 A CA 0.734 52.695 52.037 -0.127 0.000 0.645 225 A CB -0.370 18.558 19.000 -0.121 0.000 0.816 225 A HN 0.383 nan 8.150 nan 0.000 0.447 226 L N 0.108 121.267 121.223 -0.107 0.000 2.141 226 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 226 L C 2.204 179.099 176.870 0.042 0.000 1.094 226 L CA 2.484 57.275 54.840 -0.082 0.000 0.763 226 L CB -0.584 41.383 42.059 -0.152 0.000 0.908 226 L HN 0.260 nan 8.230 nan 0.000 0.437 227 S N -0.626 115.080 115.700 0.010 0.000 2.406 227 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 227 S C 1.742 176.373 174.600 0.051 0.000 1.020 227 S CA 1.133 59.362 58.200 0.049 0.000 0.965 227 S CB -0.229 63.008 63.200 0.062 0.000 0.798 227 S HN 0.555 nan 8.310 nan 0.000 0.488 228 E N 0.176 120.396 120.200 0.034 0.000 2.072 228 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 228 E C 1.669 178.307 176.600 0.063 0.000 0.982 228 E CA 0.820 57.236 56.400 0.028 0.000 0.803 228 E CB -0.160 29.546 29.700 0.009 0.000 0.755 228 E HN 0.625 nan 8.360 nan 0.000 0.453 229 W N 1.483 122.725 121.300 -0.097 0.000 2.338 229 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 229 W C 1.645 178.108 176.519 -0.094 0.000 1.212 229 W CA 1.456 58.740 57.345 -0.102 0.000 1.264 229 W CB -0.090 29.287 29.460 -0.138 0.000 1.142 229 W HN -0.007 nan 8.180 nan 0.000 0.512 230 L N 0.380 121.663 121.223 0.099 0.000 2.093 230 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 230 L C 2.283 179.070 176.870 -0.140 0.000 1.085 230 L CA 1.137 55.942 54.840 -0.060 0.000 0.755 230 L CB -1.038 41.050 42.059 0.048 0.000 0.904 230 L HN 0.016 nan 8.230 nan 0.000 0.435 231 N N 0.316 118.965 118.700 -0.085 0.000 2.188 231 N HA -0.160 4.580 4.740 -0.001 0.000 0.184 231 N C 1.650 177.071 175.510 -0.149 0.000 1.018 231 N CA 1.214 54.211 53.050 -0.089 0.000 0.858 231 N CB -0.035 38.425 38.487 -0.045 0.000 0.989 231 N HN 0.499 nan 8.380 nan 0.000 0.426 232 E N 0.292 120.368 120.200 -0.207 0.000 2.285 232 E HA 0.067 4.416 4.350 -0.001 0.000 0.194 232 E C 0.777 177.172 176.600 -0.342 0.000 0.997 232 E CA 0.452 56.708 56.400 -0.241 0.000 0.845 232 E CB 0.065 29.628 29.700 -0.227 0.000 0.782 232 E HN 0.395 nan 8.360 nan 0.000 0.491 233 N N 0.560 118.947 118.700 -0.523 0.000 2.205 233 N HA 0.018 4.758 4.740 -0.001 0.000 0.201 233 N C 0.218 175.496 175.510 -0.387 0.000 1.128 233 N CA 0.421 53.117 53.050 -0.590 0.000 0.867 233 N CB 1.103 38.884 38.487 -1.177 0.000 0.996 233 N HN 0.108 nan 8.380 nan 0.000 0.503 234 T N -3.015 111.375 114.554 -0.273 0.000 2.681 234 T HA 0.279 4.629 4.350 -0.001 0.000 0.296 234 T C -0.648 173.982 174.700 -0.117 0.000 1.157 234 T CA -0.631 61.369 62.100 -0.166 0.000 1.025 234 T CB 1.929 70.719 68.868 -0.131 0.000 1.441 234 T HN -0.259 nan 8.240 nan 0.000 0.504 235 D N 0.322 120.677 120.400 -0.075 0.000 2.395 235 D HA 0.271 4.911 4.640 -0.001 0.000 0.213 235 D C 0.517 176.797 176.300 -0.034 0.000 1.110 235 D CA -0.058 53.911 54.000 -0.052 0.000 0.835 235 D CB 0.230 41.008 40.800 -0.037 0.000 0.965 235 D HN 0.424 nan 8.370 nan 0.000 0.505 236 L N 1.138 122.340 121.223 -0.035 0.000 2.467 236 L HA 0.081 4.420 4.340 -0.001 0.000 0.270 236 L C 0.747 177.611 176.870 -0.010 0.000 1.205 236 L CA 0.025 54.858 54.840 -0.013 0.000 0.828 236 L CB 0.420 42.475 42.059 -0.007 0.000 1.101 236 L HN -0.173 nan 8.230 nan 0.000 0.479 237 D N 2.198 122.602 120.400 0.006 0.000 2.467 237 D HA 0.314 4.953 4.640 -0.001 0.000 0.220 237 D C -0.996 175.320 176.300 0.027 0.000 1.103 237 D CA -0.273 53.735 54.000 0.012 0.000 0.886 237 D CB 1.025 41.834 40.800 0.015 0.000 1.025 237 D HN 0.080 nan 8.370 nan 0.000 0.514 238 V N 3.634 123.567 119.914 0.031 0.000 2.417 238 V HA 0.458 4.578 4.120 -0.001 0.000 0.291 238 V C 0.353 176.490 176.094 0.072 0.000 1.024 238 V CA -0.606 61.726 62.300 0.054 0.000 0.861 238 V CB 1.778 33.633 31.823 0.055 0.000 0.985 238 V HN 0.514 nan 8.190 nan 0.000 0.436 239 T N 5.670 120.277 114.554 0.089 0.000 2.809 239 T HA 0.490 4.840 4.350 -0.001 0.000 0.284 239 T C -0.716 174.077 174.700 0.156 0.000 0.992 239 T CA -0.220 61.941 62.100 0.102 0.000 0.957 239 T CB 1.016 69.919 68.868 0.059 0.000 0.942 239 T HN 0.457 nan 8.240 nan 0.000 0.439 240 F N 4.701 124.671 119.950 0.033 0.000 2.394 240 F HA 0.704 5.230 4.527 -0.001 0.000 0.340 240 F C -0.918 174.908 175.800 0.043 0.000 1.105 240 F CA -1.554 56.471 58.000 0.040 0.000 1.124 240 F CB 0.368 39.386 39.000 0.030 0.000 1.145 240 F HN 0.443 nan 8.300 nan 0.000 0.505 241 I N 5.437 125.545 120.570 -0.770 0.000 2.447 241 I HA 0.186 4.355 4.170 -0.001 0.000 0.287 241 I C -1.242 174.287 176.117 -0.980 0.000 1.023 241 I CA -0.847 60.052 61.300 -0.669 0.000 1.083 241 I CB 1.716 39.558 38.000 -0.263 0.000 1.245 241 I HN 0.482 nan 8.210 nan 0.000 0.434 242 D N 8.156 128.059 120.400 -0.827 0.000 2.359 242 D HA 0.375 5.014 4.640 -0.001 0.000 0.230 242 D C -0.592 175.646 176.300 -0.103 0.000 1.118 242 D CA -0.076 53.706 54.000 -0.363 0.000 0.844 242 D CB 0.750 41.506 40.800 -0.073 0.000 1.059 242 D HN 0.321 nan 8.370 nan 0.000 0.493 243 I N 5.627 126.191 120.570 -0.011 0.000 2.337 243 I HA 0.251 4.421 4.170 -0.001 0.000 0.285 243 I C -1.921 174.119 176.117 -0.128 0.000 1.041 243 I CA -2.140 59.132 61.300 -0.047 0.000 1.199 243 I CB 1.258 39.237 38.000 -0.035 0.000 1.370 243 I HN 0.204 nan 8.210 nan 0.000 0.470 244 P HA -0.081 nan 4.420 nan 0.000 0.263 244 P C -0.615 176.466 177.300 -0.364 0.000 1.168 244 P CA 0.376 63.320 63.100 -0.261 0.000 0.759 244 P CB 0.333 31.971 31.700 -0.104 0.000 0.782 245 N N 3.623 121.989 118.700 -0.556 0.000 2.500 245 N HA 0.245 4.984 4.740 -0.001 0.000 0.291 245 N C -2.177 173.238 175.510 -0.159 0.000 1.092 245 N CA -2.184 50.658 53.050 -0.346 0.000 0.890 245 N CB 1.291 39.554 38.487 -0.373 0.000 1.466 245 N HN -0.007 nan 8.380 nan 0.000 0.507 246 P HA -0.069 nan 4.420 nan 0.000 0.215 246 P C 0.151 177.472 177.300 0.035 0.000 1.157 246 P CA 1.231 64.326 63.100 -0.009 0.000 0.874 246 P CB 0.119 31.811 31.700 -0.014 0.000 0.790 247 A N 0.000 122.839 122.820 0.031 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 247 A CA 0.000 52.078 52.037 0.068 0.000 0.836 247 A CB 0.000 19.012 19.000 0.020 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486