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 3m81_1_C DATA FIRST_RESID 3 DATA SEQUENCE FFDLPLEELK KYRPERYEEK DFDEFWEETL AESEKFPLDP VFERMESHLK DATA SEQUENCE TVEAYDVTFS GYRGQRIKGW LLVPKLEEEK LPCVVQYIGY NGGRGFPHDW DATA SEQUENCE LFWPSMGYIC FVMDTRGQGS GWLKGDTPDY PEGPVDPQYP GFMTRGILDP DATA SEQUENCE RTYYYRRVFT DAVRAVEAAA SFPQVDQERI VIAGGSQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF EK 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.832 175.800 0.053 0.000 0.967 3 F CA 0.000 58.025 58.000 0.042 0.000 1.383 3 F CB 0.000 38.985 39.000 -0.024 0.000 1.145 4 F N -1.544 118.476 119.950 0.116 0.000 2.731 4 F HA 0.437 4.958 4.527 -0.010 0.000 0.298 4 F C 0.552 176.351 175.800 -0.001 0.000 1.106 4 F CA -0.002 58.033 58.000 0.058 0.000 1.329 4 F CB 0.044 39.074 39.000 0.050 0.000 1.100 4 F HN 0.129 nan 8.300 nan 0.000 0.592 5 D N 0.801 120.723 120.400 -0.797 0.000 2.564 5 D HA 0.344 4.978 4.640 -0.009 0.000 0.273 5 D C 0.014 176.079 176.300 -0.391 0.000 1.192 5 D CA -0.622 52.983 54.000 -0.658 0.000 1.080 5 D CB 1.291 41.557 40.800 -0.891 0.000 1.160 5 D HN 0.003 nan 8.370 nan 0.000 0.607 6 L N 1.713 122.716 121.223 -0.368 0.000 2.543 6 L HA 0.114 4.449 4.340 -0.009 0.000 0.285 6 L C -1.650 175.027 176.870 -0.321 0.000 1.236 6 L CA -1.148 53.501 54.840 -0.319 0.000 0.871 6 L CB -0.152 41.677 42.059 -0.383 0.000 1.121 6 L HN 0.290 nan 8.230 nan 0.000 0.501 7 P HA -0.076 nan 4.420 nan 0.000 0.268 7 P C 0.548 177.686 177.300 -0.271 0.000 1.208 7 P CA -0.364 62.620 63.100 -0.194 0.000 0.777 7 P CB 0.722 32.361 31.700 -0.101 0.000 0.875 8 L N 2.846 123.909 121.223 -0.267 0.000 2.079 8 L HA -0.232 4.102 4.340 -0.009 0.000 0.210 8 L C 2.660 179.344 176.870 -0.309 0.000 1.081 8 L CA 2.807 57.444 54.840 -0.338 0.000 0.752 8 L CB -1.784 40.132 42.059 -0.239 0.000 0.896 8 L HN 0.535 nan 8.230 nan 0.000 0.433 9 E N -0.476 119.607 120.200 -0.194 0.000 2.110 9 E HA -0.267 4.077 4.350 -0.009 0.000 0.193 9 E C 2.003 178.503 176.600 -0.166 0.000 0.988 9 E CA 1.709 58.020 56.400 -0.148 0.000 0.804 9 E CB -0.762 28.883 29.700 -0.092 0.000 0.745 9 E HN 0.787 nan 8.360 nan 0.000 0.458 10 E N -0.337 119.750 120.200 -0.188 0.000 2.112 10 E HA 0.071 4.415 4.350 -0.009 0.000 0.190 10 E C 2.352 178.818 176.600 -0.222 0.000 0.979 10 E CA 0.624 56.921 56.400 -0.172 0.000 0.814 10 E CB -0.088 29.510 29.700 -0.171 0.000 0.762 10 E HN 0.479 nan 8.360 nan 0.000 0.460 11 L N 1.098 122.083 121.223 -0.396 0.000 2.079 11 L HA -0.222 4.112 4.340 -0.009 0.000 0.210 11 L C 2.313 178.825 176.870 -0.596 0.000 1.081 11 L CA 1.300 55.779 54.840 -0.602 0.000 0.752 11 L CB -0.307 41.096 42.059 -1.093 0.000 0.896 11 L HN 0.022 nan 8.230 nan 0.000 0.433 12 K N -0.119 119.974 120.400 -0.512 0.000 2.280 12 K HA -0.134 4.180 4.320 -0.009 0.000 0.202 12 K C 1.645 178.220 176.600 -0.042 0.000 1.047 12 K CA 1.021 57.182 56.287 -0.209 0.000 0.942 12 K CB 0.106 32.527 32.500 -0.133 0.000 0.739 12 K HN 0.264 nan 8.250 nan 0.000 0.457 13 K N -0.665 119.703 120.400 -0.054 0.000 2.374 13 K HA 0.029 4.343 4.320 -0.009 0.000 0.202 13 K C -0.474 176.145 176.600 0.031 0.000 1.040 13 K CA -0.302 55.974 56.287 -0.018 0.000 1.085 13 K CB 0.479 32.962 32.500 -0.028 0.000 0.873 13 K HN -0.012 nan 8.250 nan 0.000 0.539 14 Y N 2.777 123.026 120.300 -0.086 0.000 2.587 14 Y HA 0.025 4.569 4.550 -0.011 0.000 0.344 14 Y C -0.474 175.402 175.900 -0.041 0.000 1.061 14 Y CA -0.077 57.995 58.100 -0.046 0.000 1.370 14 Y CB 0.160 38.605 38.460 -0.025 0.000 1.163 14 Y HN -0.147 nan 8.280 nan 0.000 0.527 15 R N 7.538 127.849 120.500 -0.314 0.000 2.639 15 R HA 0.255 4.590 4.340 -0.009 0.000 0.273 15 R C -2.560 173.594 176.300 -0.244 0.000 1.732 15 R CA -1.691 54.174 56.100 -0.392 0.000 1.586 15 R CB 0.619 30.656 30.300 -0.438 0.000 1.263 15 R HN 0.521 nan 8.270 nan 0.000 0.615 16 P HA -0.040 nan 4.420 nan 0.000 0.270 16 P C -0.354 176.904 177.300 -0.070 0.000 1.223 16 P CA -0.167 62.790 63.100 -0.238 0.000 0.785 16 P CB 0.867 32.367 31.700 -0.332 0.000 0.923 17 E N 1.413 121.590 120.200 -0.038 0.000 2.415 17 E HA -0.010 4.335 4.350 -0.009 0.000 0.263 17 E C 0.042 176.577 176.600 -0.108 0.000 0.995 17 E CA -0.082 56.296 56.400 -0.037 0.000 0.915 17 E CB 0.390 30.080 29.700 -0.017 0.000 0.951 17 E HN 0.223 nan 8.360 nan 0.000 0.449 18 R N 2.887 123.273 120.500 -0.189 0.000 2.441 18 R HA 0.149 4.483 4.340 -0.009 0.000 0.284 18 R C -0.734 175.500 176.300 -0.110 0.000 1.070 18 R CA -0.470 55.461 56.100 -0.282 0.000 1.047 18 R CB 0.715 30.707 30.300 -0.515 0.000 1.016 18 R HN 0.458 nan 8.270 nan 0.000 0.477 19 Y N 2.803 122.977 120.300 -0.210 0.000 2.328 19 Y HA 0.268 4.817 4.550 -0.001 0.000 0.336 19 Y C -0.807 174.978 175.900 -0.192 0.000 0.960 19 Y CA -0.977 57.028 58.100 -0.158 0.000 1.134 19 Y CB 1.004 39.408 38.460 -0.093 0.000 1.166 19 Y HN 0.710 nan 8.280 nan 0.000 0.464 20 E N 4.369 124.151 120.200 -0.696 0.000 2.392 20 E HA 0.353 4.697 4.350 -0.009 0.000 0.279 20 E C -1.396 174.858 176.600 -0.577 0.000 0.964 20 E CA -1.005 54.911 56.400 -0.806 0.000 0.777 20 E CB 1.728 31.053 29.700 -0.625 0.000 1.249 20 E HN 0.488 nan 8.360 nan 0.000 0.449 21 E N 1.467 121.322 120.200 -0.576 0.000 2.374 21 E HA 0.107 4.451 4.350 -0.009 0.000 0.260 21 E C 0.326 176.862 176.600 -0.107 0.000 1.101 21 E CA -0.180 56.060 56.400 -0.267 0.000 0.907 21 E CB 1.118 30.665 29.700 -0.256 0.000 1.014 21 E HN 0.504 nan 8.360 nan 0.000 0.427 22 K N 0.682 121.073 120.400 -0.014 0.000 2.147 22 K HA -0.150 4.164 4.320 -0.009 0.000 0.205 22 K C 0.896 177.543 176.600 0.078 0.000 1.049 22 K CA 1.481 57.782 56.287 0.024 0.000 0.936 22 K CB 0.104 32.622 32.500 0.031 0.000 0.722 22 K HN 0.402 nan 8.250 nan 0.000 0.446 23 D N -0.157 120.312 120.400 0.115 0.000 2.325 23 D HA -0.094 4.540 4.640 -0.009 0.000 0.234 23 D C 1.206 177.668 176.300 0.269 0.000 1.122 23 D CA -0.201 53.903 54.000 0.173 0.000 0.850 23 D CB -0.414 40.482 40.800 0.161 0.000 0.921 23 D HN 0.067 nan 8.370 nan 0.000 0.513 24 F N 2.043 122.041 119.950 0.081 0.000 2.043 24 F HA -0.267 4.254 4.527 -0.010 0.000 0.297 24 F C 1.662 177.643 175.800 0.302 0.000 1.118 24 F CA 2.021 60.095 58.000 0.124 0.000 1.202 24 F CB -0.011 38.939 39.000 -0.083 0.000 0.965 24 F HN -0.098 nan 8.300 nan 0.000 0.482 25 D N -0.218 120.474 120.400 0.486 0.000 2.144 25 D HA -0.158 4.476 4.640 -0.009 0.000 0.199 25 D C 2.024 178.485 176.300 0.267 0.000 0.984 25 D CA 1.564 55.806 54.000 0.403 0.000 0.834 25 D CB -0.264 40.714 40.800 0.297 0.000 0.955 25 D HN 0.413 nan 8.370 nan 0.000 0.465 26 E N 0.381 120.703 120.200 0.204 0.000 2.077 26 E HA -0.126 4.218 4.350 -0.009 0.000 0.193 26 E C 1.752 178.409 176.600 0.093 0.000 0.989 26 E CA 0.362 56.843 56.400 0.134 0.000 0.800 26 E CB -0.427 29.342 29.700 0.115 0.000 0.746 26 E HN 0.269 nan 8.360 nan 0.000 0.452 27 F N -0.744 119.146 119.950 -0.100 0.000 2.126 27 F HA -0.197 4.326 4.527 -0.007 0.000 0.299 27 F C 1.563 177.148 175.800 -0.359 0.000 1.096 27 F CA 1.567 59.374 58.000 -0.321 0.000 1.255 27 F CB -0.298 38.364 39.000 -0.562 0.000 0.997 27 F HN 0.055 nan 8.300 nan 0.000 0.479 28 W N 0.821 122.109 121.300 -0.021 0.000 2.418 28 W HA -0.052 4.602 4.660 -0.011 0.000 0.292 28 W C 2.441 178.923 176.519 -0.061 0.000 1.213 28 W CA 1.186 58.487 57.345 -0.074 0.000 1.283 28 W CB -0.507 28.986 29.460 0.055 0.000 1.119 28 W HN 0.002 nan 8.180 nan 0.000 0.542 29 E N 0.491 120.799 120.200 0.179 0.000 2.058 29 E HA -0.246 4.098 4.350 -0.009 0.000 0.194 29 E C 1.835 178.451 176.600 0.026 0.000 0.997 29 E CA 1.852 58.316 56.400 0.107 0.000 0.801 29 E CB -0.240 29.518 29.700 0.095 0.000 0.746 29 E HN 0.368 nan 8.360 nan 0.000 0.450 30 E N -0.241 119.930 120.200 -0.049 0.000 2.106 30 E HA -0.145 4.199 4.350 -0.009 0.000 0.192 30 E C 2.146 178.668 176.600 -0.131 0.000 0.984 30 E CA 1.359 57.704 56.400 -0.092 0.000 0.806 30 E CB -0.041 29.583 29.700 -0.127 0.000 0.750 30 E HN 0.188 nan 8.360 nan 0.000 0.458 31 T N 1.642 116.055 114.554 -0.235 0.000 2.674 31 T HA -0.124 4.220 4.350 -0.009 0.000 0.265 31 T C 1.966 176.665 174.700 -0.002 0.000 1.039 31 T CA 0.882 62.861 62.100 -0.202 0.000 1.150 31 T CB -0.186 68.453 68.868 -0.381 0.000 0.864 31 T HN 0.083 nan 8.240 nan 0.000 0.427 32 L N 0.676 121.946 121.223 0.079 0.000 2.056 32 L HA -0.062 4.272 4.340 -0.009 0.000 0.207 32 L C 3.098 180.004 176.870 0.060 0.000 1.078 32 L CA 1.233 56.137 54.840 0.107 0.000 0.749 32 L CB -0.775 41.365 42.059 0.136 0.000 0.901 32 L HN 0.242 nan 8.230 nan 0.000 0.433 33 A N 0.165 123.006 122.820 0.034 0.000 1.883 33 A HA -0.239 4.075 4.320 -0.009 0.000 0.217 33 A C 2.153 179.744 177.584 0.011 0.000 1.186 33 A CA 1.823 53.871 52.037 0.018 0.000 0.624 33 A CB -0.494 18.510 19.000 0.006 0.000 0.822 33 A HN 0.459 nan 8.150 nan 0.000 0.444 34 E N -0.368 119.829 120.200 -0.004 0.000 2.077 34 E HA -0.118 4.227 4.350 -0.009 0.000 0.193 34 E C 2.226 178.884 176.600 0.095 0.000 0.989 34 E CA 1.346 57.751 56.400 0.007 0.000 0.800 34 E CB -0.146 29.532 29.700 -0.037 0.000 0.746 34 E HN 0.552 nan 8.360 nan 0.000 0.452 35 S N 0.518 116.249 115.700 0.051 0.000 2.428 35 S HA -0.093 4.372 4.470 -0.009 0.000 0.230 35 S C 1.621 176.333 174.600 0.186 0.000 1.014 35 S CA 0.641 58.891 58.200 0.084 0.000 0.957 35 S CB -0.016 63.175 63.200 -0.014 0.000 0.784 35 S HN 0.223 nan 8.310 nan 0.000 0.499 36 E N 0.984 121.252 120.200 0.113 0.000 2.347 36 E HA -0.016 4.328 4.350 -0.009 0.000 0.196 36 E C 1.661 178.295 176.600 0.057 0.000 1.008 36 E CA 0.565 57.016 56.400 0.085 0.000 0.852 36 E CB 0.085 29.815 29.700 0.051 0.000 0.783 36 E HN 0.377 nan 8.360 nan 0.000 0.505 37 K N -0.007 120.404 120.400 0.019 0.000 2.442 37 K HA -0.037 4.277 4.320 -0.009 0.000 0.198 37 K C -0.164 176.279 176.600 -0.262 0.000 1.042 37 K CA 0.405 56.604 56.287 -0.147 0.000 0.958 37 K CB 0.085 32.431 32.500 -0.256 0.000 0.766 37 K HN 0.030 nan 8.250 nan 0.000 0.474 38 F N 1.732 121.648 119.950 -0.057 0.000 2.399 38 F HA 0.239 4.760 4.527 -0.010 0.000 0.334 38 F C -1.945 173.837 175.800 -0.030 0.000 1.097 38 F CA -3.261 54.706 58.000 -0.055 0.000 1.076 38 F CB 0.398 39.349 39.000 -0.082 0.000 1.162 38 F HN -0.163 nan 8.300 nan 0.000 0.495 39 P HA 0.030 nan 4.420 nan 0.000 0.271 39 P C 0.690 178.053 177.300 0.105 0.000 1.216 39 P CA -0.314 62.838 63.100 0.086 0.000 0.776 39 P CB 0.893 32.626 31.700 0.054 0.000 0.881 40 L N 2.311 123.591 121.223 0.096 0.000 2.042 40 L HA -0.145 4.189 4.340 -0.009 0.000 0.210 40 L C 0.185 177.121 176.870 0.111 0.000 1.076 40 L CA 1.727 56.636 54.840 0.116 0.000 0.749 40 L CB -1.231 40.887 42.059 0.099 0.000 0.893 40 L HN 0.438 nan 8.230 nan 0.000 0.432 41 D N -0.097 120.352 120.400 0.082 0.000 2.735 41 D HA -0.141 4.493 4.640 -0.009 0.000 0.235 41 D C -2.085 174.251 176.300 0.061 0.000 1.175 41 D CA 0.802 54.840 54.000 0.063 0.000 0.683 41 D CB -1.013 39.814 40.800 0.045 0.000 1.008 41 D HN 0.372 nan 8.370 nan 0.000 0.416 42 P HA 0.161 nan 4.420 nan 0.000 0.276 42 P C -0.209 177.049 177.300 -0.071 0.000 1.230 42 P CA -0.281 62.820 63.100 0.002 0.000 0.776 42 P CB 1.335 33.081 31.700 0.076 0.000 0.888 43 V N 4.518 124.290 119.914 -0.235 0.000 2.483 43 V HA 0.380 4.494 4.120 -0.009 0.000 0.297 43 V C -0.423 175.480 176.094 -0.318 0.000 1.027 43 V CA -0.347 61.870 62.300 -0.139 0.000 0.855 43 V CB 1.053 32.849 31.823 -0.046 0.000 0.995 43 V HN 0.343 nan 8.190 nan 0.000 0.424 44 F N 2.781 122.831 119.950 0.166 0.000 2.467 44 F HA 0.691 5.213 4.527 -0.009 0.000 0.336 44 F C 0.148 176.136 175.800 0.313 0.000 1.123 44 F CA -0.618 57.508 58.000 0.209 0.000 0.964 44 F CB 1.945 41.038 39.000 0.156 0.000 1.136 44 F HN 0.437 nan 8.300 nan 0.000 0.447 45 E N 3.322 123.825 120.200 0.505 0.000 2.220 45 E HA 0.266 4.610 4.350 -0.009 0.000 0.256 45 E C -0.697 176.090 176.600 0.312 0.000 0.881 45 E CA -0.675 55.947 56.400 0.370 0.000 0.766 45 E CB 0.976 30.803 29.700 0.210 0.000 1.187 45 E HN 0.441 nan 8.360 nan 0.000 0.419 46 R N 4.705 125.307 120.500 0.170 0.000 2.537 46 R HA 0.162 4.497 4.340 -0.009 0.000 0.280 46 R C -0.302 175.946 176.300 -0.087 0.000 1.058 46 R CA 0.075 56.032 56.100 -0.239 0.000 1.057 46 R CB 0.461 30.560 30.300 -0.335 0.000 0.973 46 R HN 0.602 nan 8.270 nan 0.000 0.438 47 M N 2.790 122.317 119.600 -0.122 0.000 2.363 47 M HA 0.225 4.699 4.480 -0.009 0.000 0.343 47 M C 0.077 176.337 176.300 -0.068 0.000 1.165 47 M CA -0.370 54.909 55.300 -0.035 0.000 1.046 47 M CB 1.467 34.055 32.600 -0.019 0.000 1.648 47 M HN 0.459 nan 8.290 nan 0.000 0.452 48 E N 1.443 121.617 120.200 -0.042 0.000 2.324 48 E HA 0.232 4.576 4.350 -0.009 0.000 0.271 48 E C -0.690 175.855 176.600 -0.091 0.000 1.028 48 E CA 0.181 56.536 56.400 -0.075 0.000 0.890 48 E CB 0.939 30.599 29.700 -0.067 0.000 1.004 48 E HN 0.568 nan 8.360 nan 0.000 0.431 49 S N 2.297 117.916 115.700 -0.136 0.000 2.556 49 S HA 0.202 4.666 4.470 -0.009 0.000 0.271 49 S C 0.103 174.596 174.600 -0.178 0.000 1.135 49 S CA -0.710 57.426 58.200 -0.107 0.000 0.858 49 S CB 0.990 64.149 63.200 -0.068 0.000 1.114 49 S HN 0.603 nan 8.310 nan 0.000 0.468 50 H N 2.324 121.367 119.070 -0.046 0.000 2.551 50 H HA 0.234 4.784 4.556 -0.009 0.000 0.266 50 H C 0.246 175.546 175.328 -0.047 0.000 0.977 50 H CA 0.238 56.256 56.048 -0.051 0.000 1.163 50 H CB 0.076 29.796 29.762 -0.069 0.000 1.381 50 H HN 0.332 nan 8.280 nan 0.000 0.581 51 L N 1.620 122.876 121.223 0.055 0.000 2.525 51 L HA -0.087 4.247 4.340 -0.009 0.000 0.278 51 L C 1.314 178.190 176.870 0.011 0.000 1.218 51 L CA 0.312 55.168 54.840 0.028 0.000 0.878 51 L CB 0.640 42.712 42.059 0.021 0.000 1.127 51 L HN -0.017 nan 8.230 nan 0.000 0.492 52 K N 0.617 121.025 120.400 0.013 0.000 2.399 52 K HA 0.071 4.386 4.320 -0.009 0.000 0.196 52 K C 1.600 178.207 176.600 0.012 0.000 1.117 52 K CA 0.840 57.132 56.287 0.007 0.000 0.965 52 K CB 0.463 32.967 32.500 0.007 0.000 0.983 52 K HN 0.772 nan 8.250 nan 0.000 0.531 53 T N -1.875 112.690 114.554 0.018 0.000 3.069 53 T HA 0.254 4.598 4.350 -0.009 0.000 0.252 53 T C 0.508 175.231 174.700 0.038 0.000 1.053 53 T CA -0.220 61.894 62.100 0.024 0.000 0.964 53 T CB 0.197 69.078 68.868 0.022 0.000 1.005 53 T HN -0.231 nan 8.240 nan 0.000 0.532 54 V N 1.019 120.958 119.914 0.041 0.000 2.808 54 V HA 0.439 4.553 4.120 -0.009 0.000 0.308 54 V C -0.975 175.146 176.094 0.045 0.000 1.099 54 V CA -1.181 61.155 62.300 0.060 0.000 0.920 54 V CB 2.428 34.294 31.823 0.072 0.000 1.014 54 V HN 0.313 nan 8.190 nan 0.000 0.425 55 E N 2.286 122.528 120.200 0.070 0.000 2.197 55 E HA 0.702 5.046 4.350 -0.009 0.000 0.281 55 E C -0.346 176.272 176.600 0.030 0.000 0.995 55 E CA -0.450 55.962 56.400 0.020 0.000 0.808 55 E CB 1.944 31.680 29.700 0.060 0.000 1.093 55 E HN 0.852 nan 8.360 nan 0.000 0.394 56 A N 3.535 126.303 122.820 -0.087 0.000 2.318 56 A HA 0.542 4.856 4.320 -0.009 0.000 0.324 56 A C -1.499 176.025 177.584 -0.099 0.000 1.170 56 A CA -0.505 51.517 52.037 -0.024 0.000 0.810 56 A CB 0.332 19.283 19.000 -0.083 0.000 1.198 56 A HN 0.535 nan 8.150 nan 0.000 0.484 57 Y N 0.809 121.190 120.300 0.136 0.000 2.393 57 Y HA 0.351 4.896 4.550 -0.009 0.000 0.341 57 Y C 0.207 176.320 175.900 0.356 0.000 0.988 57 Y CA -0.971 57.263 58.100 0.222 0.000 1.078 57 Y CB 1.538 40.132 38.460 0.222 0.000 1.203 57 Y HN 0.688 nan 8.280 nan 0.000 0.453 58 D N 2.414 123.107 120.400 0.489 0.000 2.371 58 D HA 0.265 4.899 4.640 -0.009 0.000 0.256 58 D C -0.855 175.513 176.300 0.113 0.000 1.193 58 D CA 0.311 54.501 54.000 0.316 0.000 0.881 58 D CB 0.969 41.913 40.800 0.241 0.000 1.143 58 D HN 0.273 nan 8.370 nan 0.000 0.473 59 V N 3.414 123.265 119.914 -0.105 0.000 2.667 59 V HA 0.587 4.702 4.120 -0.009 0.000 0.308 59 V C 0.314 176.288 176.094 -0.200 0.000 1.048 59 V CA -0.570 61.594 62.300 -0.227 0.000 0.928 59 V CB 2.150 33.750 31.823 -0.372 0.000 1.004 59 V HN 0.645 nan 8.190 nan 0.000 0.444 60 T N 4.554 119.010 114.554 -0.163 0.000 2.993 60 T HA 0.763 5.108 4.350 -0.009 0.000 0.312 60 T C -0.957 173.762 174.700 0.031 0.000 1.115 60 T CA -0.368 61.673 62.100 -0.098 0.000 1.027 60 T CB 1.465 70.266 68.868 -0.112 0.000 1.116 60 T HN 0.694 nan 8.240 nan 0.000 0.464 61 F N -1.077 118.809 119.950 -0.107 0.000 2.711 61 F HA 0.828 5.349 4.527 -0.010 0.000 0.313 61 F C -0.918 174.851 175.800 -0.052 0.000 1.141 61 F CA -1.183 56.777 58.000 -0.067 0.000 0.941 61 F CB 1.038 40.029 39.000 -0.015 0.000 1.349 61 F HN 0.345 nan 8.300 nan 0.000 0.464 62 S N 0.962 116.709 115.700 0.078 0.000 2.422 62 S HA 0.616 5.081 4.470 -0.009 0.000 0.298 62 S C 0.368 174.991 174.600 0.039 0.000 1.118 62 S CA -0.101 58.059 58.200 -0.066 0.000 1.083 62 S CB 0.862 64.054 63.200 -0.012 0.000 0.971 62 S HN 1.084 nan 8.310 nan 0.000 0.478 63 G N 1.467 110.183 108.800 -0.140 0.000 3.411 63 G HA2 0.219 4.173 3.960 -0.009 0.000 0.186 63 G HA3 0.219 4.173 3.960 -0.009 0.000 0.186 63 G C -0.447 174.453 174.900 0.000 0.000 1.766 63 G CA -0.369 44.749 45.100 0.029 0.000 0.971 63 G HN 0.624 nan 8.290 nan 0.000 0.590 64 Y N 2.158 122.389 120.300 -0.116 0.000 2.650 64 Y HA 0.217 4.761 4.550 -0.009 0.000 0.331 64 Y C 1.223 176.929 175.900 -0.322 0.000 1.165 64 Y CA 0.254 58.267 58.100 -0.144 0.000 1.473 64 Y CB 0.003 38.401 38.460 -0.103 0.000 1.224 64 Y HN 0.498 nan 8.280 nan 0.000 0.533 65 R N 4.180 124.172 120.500 -0.847 0.000 3.322 65 R HA -0.236 4.099 4.340 -0.009 0.000 0.253 65 R C 1.049 176.428 176.300 -1.535 0.000 0.987 65 R CA 0.769 56.100 56.100 -1.282 0.000 0.666 65 R CB -2.183 27.479 30.300 -1.063 0.000 1.072 65 R HN 1.316 nan 8.270 nan 0.000 0.447 66 G N -0.492 107.624 108.800 -1.140 0.000 2.168 66 G HA2 -0.383 3.572 3.960 -0.009 0.000 0.263 66 G HA3 -0.383 3.572 3.960 -0.009 0.000 0.263 66 G C 0.143 174.741 174.900 -0.503 0.000 0.977 66 G CA 0.723 45.398 45.100 -0.709 0.000 0.659 66 G HN 0.535 nan 8.290 nan 0.000 0.533 67 Q N 0.199 119.661 119.800 -0.564 0.000 2.314 67 Q HA 0.463 4.798 4.340 -0.009 0.000 0.258 67 Q C 0.392 176.107 176.000 -0.475 0.000 0.954 67 Q CA -0.346 55.046 55.803 -0.685 0.000 0.890 67 Q CB 0.607 28.832 28.738 -0.855 0.000 1.210 67 Q HN 0.159 nan 8.270 nan 0.000 0.410 68 R N 2.418 122.675 120.500 -0.406 0.000 2.216 68 R HA 0.331 4.665 4.340 -0.009 0.000 0.332 68 R C -0.442 175.698 176.300 -0.267 0.000 1.056 68 R CA -0.268 55.664 56.100 -0.279 0.000 0.901 68 R CB 0.248 30.451 30.300 -0.161 0.000 1.039 68 R HN 0.519 nan 8.270 nan 0.000 0.456 69 I N 3.423 123.684 120.570 -0.515 0.000 2.404 69 I HA 0.303 4.468 4.170 -0.009 0.000 0.293 69 I C 0.645 176.486 176.117 -0.461 0.000 0.992 69 I CA -0.992 59.978 61.300 -0.550 0.000 1.149 69 I CB 1.367 38.790 38.000 -0.962 0.000 1.315 69 I HN 0.148 nan 8.210 nan 0.000 0.446 70 K N 3.428 123.652 120.400 -0.293 0.000 2.090 70 K HA 0.809 5.124 4.320 -0.009 0.000 0.250 70 K C 0.306 176.737 176.600 -0.281 0.000 1.004 70 K CA -0.452 55.657 56.287 -0.297 0.000 0.919 70 K CB 1.704 33.992 32.500 -0.354 0.000 1.045 70 K HN 0.925 nan 8.250 nan 0.000 0.471 71 G N -0.347 108.187 108.800 -0.444 0.000 2.488 71 G HA2 0.500 4.454 3.960 -0.009 0.000 0.301 71 G HA3 0.500 4.454 3.960 -0.009 0.000 0.301 71 G C -2.006 172.458 174.900 -0.727 0.000 1.339 71 G CA -0.927 43.840 45.100 -0.555 0.000 0.803 71 G HN 0.461 nan 8.290 nan 0.000 0.482 72 W N -0.786 120.298 121.300 -0.359 0.000 2.761 72 W HA 0.701 5.355 4.660 -0.009 0.000 0.340 72 W C -0.633 175.672 176.519 -0.357 0.000 1.072 72 W CA -0.939 56.258 57.345 -0.247 0.000 1.215 72 W CB 2.503 31.889 29.460 -0.124 0.000 1.420 72 W HN 0.445 nan 8.180 nan 0.000 0.519 73 L N 3.999 125.286 121.223 0.106 0.000 2.349 73 L HA 0.563 4.898 4.340 -0.009 0.000 0.278 73 L C -1.327 175.616 176.870 0.121 0.000 0.996 73 L CA -0.521 54.307 54.840 -0.020 0.000 0.825 73 L CB 0.719 42.667 42.059 -0.184 0.000 1.243 73 L HN 0.251 nan 8.230 nan 0.000 0.412 74 L N 6.625 127.905 121.223 0.094 0.000 2.305 74 L HA 0.547 4.882 4.340 -0.009 0.000 0.284 74 L C -0.827 176.111 176.870 0.114 0.000 1.013 74 L CA -0.651 54.271 54.840 0.137 0.000 0.819 74 L CB 1.719 43.882 42.059 0.172 0.000 1.227 74 L HN 0.331 nan 8.230 nan 0.000 0.417 75 V N 5.408 125.404 119.914 0.138 0.000 2.350 75 V HA 0.360 4.474 4.120 -0.009 0.000 0.285 75 V C -2.049 174.125 176.094 0.134 0.000 1.014 75 V CA -1.542 60.839 62.300 0.134 0.000 0.831 75 V CB 1.838 33.776 31.823 0.192 0.000 1.000 75 V HN 0.577 nan 8.190 nan 0.000 0.433 76 P HA 0.202 nan 4.420 nan 0.000 0.275 76 P C -0.628 176.720 177.300 0.079 0.000 1.227 76 P CA -0.481 62.675 63.100 0.094 0.000 0.781 76 P CB 0.907 32.663 31.700 0.093 0.000 0.906 77 K N 3.445 123.883 120.400 0.063 0.000 2.167 77 K HA 0.285 4.599 4.320 -0.009 0.000 0.275 77 K C -0.033 176.589 176.600 0.037 0.000 1.103 77 K CA 0.057 56.375 56.287 0.052 0.000 0.963 77 K CB -0.407 32.117 32.500 0.041 0.000 1.243 77 K HN 0.458 nan 8.250 nan 0.000 0.407 78 L N 0.012 121.257 121.223 0.036 0.000 2.327 78 L HA 0.167 4.502 4.340 -0.009 0.000 0.258 78 L C 1.644 178.523 176.870 0.014 0.000 1.024 78 L CA -0.672 54.180 54.840 0.020 0.000 0.825 78 L CB 1.714 43.782 42.059 0.014 0.000 1.386 78 L HN 0.323 nan 8.230 nan 0.000 0.417 79 E N 0.114 120.317 120.200 0.006 0.000 2.077 79 E HA -0.120 4.225 4.350 -0.009 0.000 0.193 79 E C 0.621 177.218 176.600 -0.006 0.000 0.989 79 E CA 0.910 57.310 56.400 0.000 0.000 0.800 79 E CB 0.063 29.761 29.700 -0.003 0.000 0.746 79 E HN 0.602 nan 8.360 nan 0.000 0.452 80 E N 0.169 120.362 120.200 -0.012 0.000 2.529 80 E HA -0.065 4.280 4.350 -0.009 0.000 0.259 80 E C 1.059 177.647 176.600 -0.021 0.000 0.966 80 E CA 0.450 56.837 56.400 -0.022 0.000 0.937 80 E CB 0.864 30.543 29.700 -0.035 0.000 0.923 80 E HN 0.270 nan 8.360 nan 0.000 0.468 81 E N 3.007 123.190 120.200 -0.029 0.000 2.072 81 E HA -0.076 4.269 4.350 -0.009 0.000 0.191 81 E C -0.071 176.504 176.600 -0.041 0.000 0.985 81 E CA 1.184 57.564 56.400 -0.033 0.000 0.801 81 E CB 0.229 29.906 29.700 -0.039 0.000 0.750 81 E HN 0.284 nan 8.360 nan 0.000 0.452 82 K N 0.001 120.371 120.400 -0.049 0.000 2.292 82 K HA 0.524 4.839 4.320 -0.009 0.000 0.257 82 K C -0.517 176.042 176.600 -0.069 0.000 0.940 82 K CA -0.332 55.920 56.287 -0.059 0.000 0.811 82 K CB 1.903 34.360 32.500 -0.072 0.000 1.120 82 K HN 0.092 nan 8.250 nan 0.000 0.428 83 L N 4.063 125.249 121.223 -0.061 0.000 2.333 83 L HA 0.515 4.849 4.340 -0.009 0.000 0.269 83 L C -2.068 174.728 176.870 -0.124 0.000 1.010 83 L CA -2.130 52.655 54.840 -0.091 0.000 0.818 83 L CB 2.321 44.357 42.059 -0.038 0.000 1.306 83 L HN 0.364 nan 8.230 nan 0.000 0.430 84 P HA 0.071 nan 4.420 nan 0.000 0.274 84 P C -1.190 176.104 177.300 -0.010 0.000 1.256 84 P CA -0.435 62.535 63.100 -0.217 0.000 0.795 84 P CB 1.581 33.021 31.700 -0.433 0.000 1.038 85 C N 1.437 120.802 119.300 0.107 0.000 2.608 85 C HA 0.488 4.943 4.460 -0.009 0.000 0.325 85 C C -0.900 174.123 174.990 0.054 0.000 1.147 85 C CA -0.335 58.750 59.018 0.111 0.000 1.359 85 C CB 0.666 28.419 27.740 0.023 0.000 1.912 85 C HN 0.335 nan 8.230 nan 0.000 0.466 86 V N 6.645 126.538 119.914 -0.035 0.000 2.357 86 V HA 0.381 4.495 4.120 -0.009 0.000 0.284 86 V C -0.000 175.981 176.094 -0.188 0.000 1.018 86 V CA -0.383 61.754 62.300 -0.271 0.000 0.841 86 V CB 1.588 32.952 31.823 -0.766 0.000 0.991 86 V HN 0.730 nan 8.190 nan 0.000 0.437 87 V N 5.150 124.920 119.914 -0.240 0.000 2.389 87 V HA 0.287 4.401 4.120 -0.009 0.000 0.264 87 V C 0.114 175.904 176.094 -0.507 0.000 1.049 87 V CA -0.323 61.775 62.300 -0.336 0.000 0.932 87 V CB 1.164 32.718 31.823 -0.448 0.000 1.011 87 V HN 0.937 nan 8.190 nan 0.000 0.475 88 Q N 4.760 124.307 119.800 -0.420 0.000 2.314 88 Q HA 0.467 4.801 4.340 -0.009 0.000 0.259 88 Q C -1.436 174.288 176.000 -0.460 0.000 0.951 88 Q CA -0.228 55.367 55.803 -0.347 0.000 0.909 88 Q CB 1.028 29.668 28.738 -0.163 0.000 1.236 88 Q HN 0.625 nan 8.270 nan 0.000 0.444 89 Y N 2.859 123.177 120.300 0.028 0.000 2.453 89 Y HA 0.548 5.093 4.550 -0.009 0.000 0.326 89 Y C 0.077 176.056 175.900 0.132 0.000 1.186 89 Y CA -0.947 57.188 58.100 0.059 0.000 1.200 89 Y CB 1.109 39.611 38.460 0.070 0.000 1.247 89 Y HN 0.464 nan 8.280 nan 0.000 0.482 90 I N 1.238 122.012 120.570 0.339 0.000 2.493 90 I HA 0.483 4.647 4.170 -0.009 0.000 0.298 90 I C 0.723 177.092 176.117 0.419 0.000 0.998 90 I CA -1.010 60.515 61.300 0.375 0.000 1.137 90 I CB 1.667 39.827 38.000 0.266 0.000 1.310 90 I HN 0.766 nan 8.210 nan 0.000 0.445 91 G N 2.934 112.066 108.800 0.553 0.000 2.636 91 G HA2 0.076 4.031 3.960 -0.009 0.000 0.246 91 G HA3 0.076 4.031 3.960 -0.009 0.000 0.246 91 G C -0.782 174.458 174.900 0.566 0.000 1.216 91 G CA -0.119 45.296 45.100 0.526 0.000 0.854 91 G HN 0.520 nan 8.290 nan 0.000 0.572 92 Y N 0.772 121.263 120.300 0.319 0.000 2.811 92 Y HA -0.071 4.473 4.550 -0.009 0.000 0.334 92 Y C 1.462 177.581 175.900 0.364 0.000 1.247 92 Y CA 1.368 59.618 58.100 0.249 0.000 1.526 92 Y CB 0.359 38.868 38.460 0.082 0.000 1.284 92 Y HN 0.711 nan 8.280 nan 0.000 0.586 93 N N 1.524 120.085 118.700 -0.231 0.000 2.800 93 N HA -0.173 4.562 4.740 -0.009 0.000 0.250 93 N C -0.253 175.101 175.510 -0.260 0.000 1.078 93 N CA 1.155 54.125 53.050 -0.135 0.000 0.804 93 N CB -1.219 37.364 38.487 0.162 0.000 1.135 93 N HN 0.860 nan 8.380 nan 0.000 0.565 94 G N -1.821 106.806 108.800 -0.288 0.000 2.509 94 G HA2 0.785 4.740 3.960 -0.009 0.000 0.328 94 G HA3 0.785 4.740 3.960 -0.009 0.000 0.328 94 G C 0.277 174.943 174.900 -0.390 0.000 1.194 94 G CA 0.128 44.787 45.100 -0.734 0.000 0.967 94 G HN 0.357 nan 8.290 nan 0.000 0.488 95 G N -1.476 107.097 108.800 -0.378 0.000 2.788 95 G HA2 0.472 4.426 3.960 -0.009 0.000 0.293 95 G HA3 0.472 4.426 3.960 -0.009 0.000 0.293 95 G C 0.704 175.572 174.900 -0.052 0.000 1.392 95 G CA -0.229 44.754 45.100 -0.194 0.000 0.810 95 G HN 0.752 nan 8.290 nan 0.000 0.508 96 R N -0.653 119.813 120.500 -0.057 0.000 2.237 96 R HA 0.299 4.633 4.340 -0.009 0.000 0.219 96 R C 1.457 178.018 176.300 0.436 0.000 1.080 96 R CA 1.124 57.267 56.100 0.073 0.000 0.995 96 R CB -0.634 29.486 30.300 -0.301 0.000 0.875 96 R HN 1.623 nan 8.270 nan 0.000 0.462 97 G N 0.776 109.661 108.800 0.141 0.000 2.582 97 G HA2 -0.343 3.611 3.960 -0.009 0.000 0.288 97 G HA3 -0.343 3.611 3.960 -0.009 0.000 0.288 97 G C -0.379 174.540 174.900 0.031 0.000 1.247 97 G CA 0.417 45.506 45.100 -0.019 0.000 0.972 97 G HN 0.245 nan 8.290 nan 0.000 0.557 98 F N 1.462 121.479 119.950 0.110 0.000 2.432 98 F HA 0.553 5.074 4.527 -0.009 0.000 0.329 98 F C -0.887 174.620 175.800 -0.489 0.000 1.076 98 F CA -1.596 56.256 58.000 -0.247 0.000 1.018 98 F CB 1.609 40.275 39.000 -0.557 0.000 1.201 98 F HN 0.141 nan 8.300 nan 0.000 0.489 99 P HA -0.202 nan 4.420 nan 0.000 0.216 99 P C 0.930 178.169 177.300 -0.102 0.000 1.150 99 P CA 1.876 64.618 63.100 -0.597 0.000 0.843 99 P CB -0.350 30.958 31.700 -0.653 0.000 0.787 100 H N -2.510 116.545 119.070 -0.026 0.000 2.563 100 H HA 0.072 4.622 4.556 -0.009 0.000 0.272 100 H C 0.973 176.275 175.328 -0.042 0.000 1.005 100 H CA 0.486 56.528 56.048 -0.010 0.000 1.171 100 H CB -1.285 28.451 29.762 -0.043 0.000 1.351 100 H HN 0.071 nan 8.280 nan 0.000 0.602 101 D N -0.064 120.162 120.400 -0.290 0.000 2.363 101 D HA -0.070 4.564 4.640 -0.009 0.000 0.220 101 D C -0.283 175.493 176.300 -0.873 0.000 0.994 101 D CA 0.535 54.205 54.000 -0.549 0.000 0.890 101 D CB -0.045 40.331 40.800 -0.707 0.000 0.906 101 D HN 0.668 nan 8.370 nan 0.000 0.530 102 W N 0.559 121.925 121.300 0.110 0.000 1.433 102 W HA 0.341 4.996 4.660 -0.010 0.000 0.307 102 W C 1.061 177.686 176.519 0.176 0.000 0.846 102 W CA -0.379 57.066 57.345 0.167 0.000 2.535 102 W CB -0.360 29.210 29.460 0.185 0.000 1.570 102 W HN -0.204 nan 8.180 nan 0.000 0.544 103 L N 0.173 121.537 121.223 0.236 0.000 2.478 103 L HA -0.042 4.292 4.340 -0.009 0.000 0.223 103 L C 2.281 179.258 176.870 0.178 0.000 1.140 103 L CA 0.688 55.643 54.840 0.192 0.000 0.842 103 L CB -0.402 41.727 42.059 0.115 0.000 0.953 103 L HN 0.180 nan 8.230 nan 0.000 0.452 104 F N 0.462 120.430 119.950 0.031 0.000 2.026 104 F HA -0.247 4.275 4.527 -0.009 0.000 0.296 104 F C 2.045 177.762 175.800 -0.138 0.000 1.133 104 F CA 1.808 59.718 58.000 -0.151 0.000 1.188 104 F CB -0.423 38.367 39.000 -0.350 0.000 0.968 104 F HN -0.039 nan 8.300 nan 0.000 0.476 105 W N 0.517 121.965 121.300 0.246 0.000 2.358 105 W HA -0.088 4.566 4.660 -0.010 0.000 0.303 105 W C -0.452 176.137 176.519 0.117 0.000 1.208 105 W CA 1.021 58.432 57.345 0.110 0.000 1.274 105 W CB -2.028 27.545 29.460 0.188 0.000 1.138 105 W HN 0.081 nan 8.180 nan 0.000 0.515 106 P HA -0.170 nan 4.420 nan 0.000 0.215 106 P C 1.524 178.902 177.300 0.130 0.000 1.153 106 P CA 2.301 65.541 63.100 0.234 0.000 0.853 106 P CB -0.165 31.653 31.700 0.197 0.000 0.788 107 S N -1.180 114.541 115.700 0.036 0.000 2.419 107 S HA -0.067 4.397 4.470 -0.009 0.000 0.233 107 S C 1.547 176.105 174.600 -0.071 0.000 1.016 107 S CA 1.065 59.239 58.200 -0.044 0.000 0.974 107 S CB -0.666 62.468 63.200 -0.110 0.000 0.786 107 S HN 0.124 nan 8.310 nan 0.000 0.492 108 M N 0.275 119.827 119.600 -0.080 0.000 2.494 108 M HA 0.222 4.696 4.480 -0.009 0.000 0.232 108 M C 1.442 177.893 176.300 0.251 0.000 1.137 108 M CA 0.386 55.702 55.300 0.027 0.000 1.012 108 M CB -0.812 31.744 32.600 -0.074 0.000 1.567 108 M HN 0.445 nan 8.290 nan 0.000 0.486 109 G N 0.629 109.548 108.800 0.199 0.000 2.132 109 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.234 109 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.234 109 G C -0.532 174.411 174.900 0.071 0.000 0.989 109 G CA -0.265 44.900 45.100 0.108 0.000 0.676 109 G HN 0.452 nan 8.290 nan 0.000 0.522 110 Y N -0.357 120.044 120.300 0.170 0.000 2.377 110 Y HA 0.658 5.202 4.550 -0.009 0.000 0.339 110 Y C 1.192 177.177 175.900 0.141 0.000 1.011 110 Y CA -1.266 56.930 58.100 0.160 0.000 1.093 110 Y CB 1.071 39.664 38.460 0.221 0.000 1.201 110 Y HN 0.148 nan 8.280 nan 0.000 0.455 111 I N 2.718 123.416 120.570 0.214 0.000 2.692 111 I HA -0.010 4.155 4.170 -0.009 0.000 0.284 111 I C -0.171 176.050 176.117 0.173 0.000 1.159 111 I CA 0.302 61.688 61.300 0.145 0.000 1.423 111 I CB 0.332 38.369 38.000 0.062 0.000 1.380 111 I HN 0.555 nan 8.210 nan 0.000 0.580 112 C N 7.712 127.108 119.300 0.160 0.000 2.340 112 C HA 0.453 4.907 4.460 -0.009 0.000 0.323 112 C C -0.483 174.575 174.990 0.113 0.000 1.260 112 C CA -0.698 58.418 59.018 0.162 0.000 1.464 112 C CB 0.202 28.106 27.740 0.273 0.000 2.156 112 C HN 0.610 nan 8.230 nan 0.000 0.476 113 F N 6.686 126.585 119.950 -0.085 0.000 2.361 113 F HA 0.614 5.135 4.527 -0.009 0.000 0.364 113 F C -0.304 175.368 175.800 -0.212 0.000 1.117 113 F CA -0.500 57.428 58.000 -0.120 0.000 1.071 113 F CB 1.139 40.050 39.000 -0.148 0.000 1.188 113 F HN 0.394 nan 8.300 nan 0.000 0.464 114 V N 7.958 127.723 119.914 -0.248 0.000 2.350 114 V HA 0.254 4.368 4.120 -0.009 0.000 0.276 114 V C 0.251 176.181 176.094 -0.273 0.000 1.028 114 V CA -0.652 61.424 62.300 -0.373 0.000 0.860 114 V CB 1.273 32.660 31.823 -0.728 0.000 0.990 114 V HN 0.806 nan 8.190 nan 0.000 0.453 115 M N 4.095 123.658 119.600 -0.062 0.000 2.108 115 M HA 0.329 4.803 4.480 -0.009 0.000 0.354 115 M C -0.093 176.213 176.300 0.010 0.000 1.229 115 M CA -0.436 54.943 55.300 0.132 0.000 1.081 115 M CB 0.717 33.539 32.600 0.370 0.000 1.606 115 M HN 0.693 nan 8.290 nan 0.000 0.467 116 D N 3.118 123.477 120.400 -0.069 0.000 2.423 116 D HA 0.105 4.739 4.640 -0.009 0.000 0.238 116 D C -0.769 175.507 176.300 -0.041 0.000 1.142 116 D CA 0.580 54.512 54.000 -0.114 0.000 0.884 116 D CB 0.988 41.663 40.800 -0.208 0.000 1.199 116 D HN 0.536 nan 8.370 nan 0.000 0.438 117 T N 3.350 117.865 114.554 -0.067 0.000 2.756 117 T HA 0.276 4.620 4.350 -0.009 0.000 0.290 117 T C -0.235 174.396 174.700 -0.115 0.000 0.985 117 T CA -0.792 61.271 62.100 -0.061 0.000 0.955 117 T CB 0.450 69.283 68.868 -0.057 0.000 0.930 117 T HN 0.309 nan 8.240 nan 0.000 0.451 118 R N 2.156 122.599 120.500 -0.096 0.000 2.485 118 R HA 0.323 4.658 4.340 -0.009 0.000 0.304 118 R C 1.221 177.496 176.300 -0.041 0.000 0.934 118 R CA 0.534 56.590 56.100 -0.073 0.000 1.102 118 R CB -0.708 29.560 30.300 -0.053 0.000 0.906 118 R HN 0.883 nan 8.270 nan 0.000 0.407 119 G N 1.437 110.192 108.800 -0.075 0.000 2.179 119 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.260 119 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.260 119 G C 0.365 175.240 174.900 -0.042 0.000 0.977 119 G CA 0.663 45.756 45.100 -0.011 0.000 0.641 119 G HN 0.691 nan 8.290 nan 0.000 0.533 120 Q N -0.902 118.725 119.800 -0.289 0.000 3.050 120 Q HA 0.473 4.807 4.340 -0.009 0.000 0.256 120 Q C 1.805 177.680 176.000 -0.208 0.000 1.161 120 Q CA -0.073 55.483 55.803 -0.412 0.000 0.329 120 Q CB -0.342 27.971 28.738 -0.710 0.000 5.721 120 Q HN 1.311 nan 8.270 nan 0.000 0.326 121 G N 0.659 109.305 108.800 -0.257 0.000 2.379 121 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.297 121 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.297 121 G C 0.184 174.973 174.900 -0.185 0.000 1.004 121 G CA 0.825 45.780 45.100 -0.241 0.000 0.921 121 G HN 0.294 nan 8.290 nan 0.000 0.511 122 S N -1.944 113.669 115.700 -0.146 0.000 2.817 122 S HA 0.384 4.848 4.470 -0.009 0.000 0.262 122 S C 1.900 176.480 174.600 -0.033 0.000 1.051 122 S CA 0.694 58.849 58.200 -0.074 0.000 1.185 122 S CB 0.827 64.011 63.200 -0.027 0.000 1.152 122 S HN 0.912 nan 8.310 nan 0.000 0.653 123 G N 1.346 110.117 108.800 -0.047 0.000 2.641 123 G HA2 0.082 4.037 3.960 -0.009 0.000 0.211 123 G HA3 0.082 4.037 3.960 -0.009 0.000 0.211 123 G C 1.001 175.996 174.900 0.158 0.000 1.190 123 G CA 0.480 45.633 45.100 0.089 0.000 0.842 123 G HN 0.602 nan 8.290 nan 0.000 0.585 124 W N -1.521 119.803 121.300 0.040 0.000 2.555 124 W HA 0.645 5.299 4.660 -0.010 0.000 0.324 124 W C -1.064 175.480 176.519 0.042 0.000 0.973 124 W CA -0.282 57.089 57.345 0.043 0.000 1.481 124 W CB 0.351 29.842 29.460 0.051 0.000 1.064 124 W HN 0.059 nan 8.180 nan 0.000 0.543 125 L N 2.972 123.817 121.223 -0.629 0.000 2.565 125 L HA 0.341 4.675 4.340 -0.009 0.000 0.261 125 L C -0.078 176.553 176.870 -0.398 0.000 0.932 125 L CA -1.178 53.363 54.840 -0.499 0.000 0.878 125 L CB 1.791 43.366 42.059 -0.808 0.000 1.333 125 L HN 0.089 nan 8.230 nan 0.000 0.409 126 K N 2.485 122.732 120.400 -0.255 0.000 2.380 126 K HA 0.708 5.022 4.320 -0.009 0.000 0.267 126 K C -0.006 176.458 176.600 -0.226 0.000 0.990 126 K CA 0.232 56.386 56.287 -0.221 0.000 0.946 126 K CB 0.675 33.054 32.500 -0.201 0.000 0.937 126 K HN 0.704 nan 8.250 nan 0.000 0.491 127 G N 0.249 108.932 108.800 -0.194 0.000 2.694 127 G HA2 0.341 4.295 3.960 -0.009 0.000 0.290 127 G HA3 0.341 4.295 3.960 -0.009 0.000 0.290 127 G C -1.054 173.745 174.900 -0.168 0.000 1.386 127 G CA -0.757 44.231 45.100 -0.187 0.000 0.872 127 G HN 0.700 nan 8.290 nan 0.000 0.475 128 D N -0.263 120.028 120.400 -0.182 0.000 2.539 128 D HA 0.123 4.758 4.640 -0.009 0.000 0.232 128 D C -0.023 176.182 176.300 -0.159 0.000 1.256 128 D CA 0.303 54.204 54.000 -0.165 0.000 0.810 128 D CB 1.346 42.034 40.800 -0.186 0.000 1.090 128 D HN 0.243 nan 8.370 nan 0.000 0.519 129 T N 3.515 117.972 114.554 -0.161 0.000 2.770 129 T HA 0.371 4.715 4.350 -0.009 0.000 0.283 129 T C -2.503 172.105 174.700 -0.153 0.000 0.988 129 T CA -1.312 60.702 62.100 -0.143 0.000 0.957 129 T CB 2.672 71.457 68.868 -0.138 0.000 0.930 129 T HN -0.079 nan 8.240 nan 0.000 0.443 130 P HA 0.341 nan 4.420 nan 0.000 0.278 130 P C -0.534 176.554 177.300 -0.354 0.000 1.258 130 P CA -0.517 62.381 63.100 -0.337 0.000 0.811 130 P CB 0.837 32.216 31.700 -0.536 0.000 1.063 131 D N -0.291 119.946 120.400 -0.270 0.000 2.312 131 D HA 0.249 4.883 4.640 -0.009 0.000 0.248 131 D C -1.137 174.969 176.300 -0.323 0.000 1.086 131 D CA -0.021 53.901 54.000 -0.131 0.000 0.948 131 D CB 0.218 41.037 40.800 0.033 0.000 1.162 131 D HN 0.201 nan 8.370 nan 0.000 0.446 132 Y N 1.220 121.506 120.300 -0.023 0.000 2.535 132 Y HA 0.307 4.851 4.550 -0.010 0.000 0.341 132 Y C -1.965 173.933 175.900 -0.002 0.000 1.041 132 Y CA -2.033 56.057 58.100 -0.016 0.000 1.307 132 Y CB 1.217 39.662 38.460 -0.024 0.000 1.095 132 Y HN 0.139 nan 8.280 nan 0.000 0.534 133 P HA 0.055 nan 4.420 nan 0.000 0.272 133 P C -0.170 177.181 177.300 0.085 0.000 1.230 133 P CA -0.239 62.903 63.100 0.069 0.000 0.788 133 P CB 1.289 33.006 31.700 0.028 0.000 0.949 134 E N 1.521 121.766 120.200 0.075 0.000 1.858 134 E HA 0.134 4.479 4.350 -0.009 0.000 0.278 134 E C 1.420 178.051 176.600 0.052 0.000 1.172 134 E CA 0.479 56.927 56.400 0.079 0.000 1.127 134 E CB -0.944 28.808 29.700 0.087 0.000 1.084 134 E HN 0.741 nan 8.360 nan 0.000 0.455 135 G N 4.670 113.499 108.800 0.048 0.000 2.677 135 G HA2 -0.307 3.647 3.960 -0.009 0.000 0.321 135 G HA3 -0.307 3.647 3.960 -0.009 0.000 0.321 135 G C -1.781 173.133 174.900 0.024 0.000 1.181 135 G CA -0.083 45.037 45.100 0.033 0.000 0.965 135 G HN 0.498 nan 8.290 nan 0.000 0.548 136 P HA 0.564 nan 4.420 nan 0.000 0.285 136 P C -0.531 176.776 177.300 0.012 0.000 1.259 136 P CA -0.307 62.802 63.100 0.015 0.000 0.794 136 P CB 1.605 33.315 31.700 0.016 0.000 0.940 137 V N 3.754 123.671 119.914 0.005 0.000 2.304 137 V HA 0.084 4.198 4.120 -0.009 0.000 0.262 137 V C 0.501 176.598 176.094 0.005 0.000 1.061 137 V CA -0.483 61.816 62.300 -0.003 0.000 0.872 137 V CB -0.096 31.716 31.823 -0.019 0.000 1.077 137 V HN 0.507 nan 8.190 nan 0.000 0.480 138 D N 5.774 126.184 120.400 0.016 0.000 2.406 138 D HA 0.101 4.736 4.640 -0.009 0.000 0.234 138 D C -2.054 174.281 176.300 0.059 0.000 1.196 138 D CA -0.756 53.264 54.000 0.034 0.000 0.881 138 D CB 0.324 41.146 40.800 0.036 0.000 1.205 138 D HN 0.313 nan 8.370 nan 0.000 0.453 139 P HA -0.029 nan 4.420 nan 0.000 0.259 139 P C -0.681 176.775 177.300 0.259 0.000 1.163 139 P CA 0.601 63.791 63.100 0.151 0.000 0.760 139 P CB 0.140 31.945 31.700 0.175 0.000 0.762 140 Q N 1.787 121.736 119.800 0.247 0.000 2.462 140 Q HA 0.448 4.782 4.340 -0.009 0.000 0.285 140 Q C -1.488 174.699 176.000 0.312 0.000 1.035 140 Q CA -1.127 54.869 55.803 0.321 0.000 0.799 140 Q CB 0.890 29.687 28.738 0.099 0.000 1.452 140 Q HN 0.267 nan 8.270 nan 0.000 0.404 141 Y N 1.754 122.235 120.300 0.301 0.000 2.346 141 Y HA 0.315 4.860 4.550 -0.008 0.000 0.330 141 Y C -2.110 173.835 175.900 0.074 0.000 1.178 141 Y CA -1.620 56.598 58.100 0.196 0.000 1.331 141 Y CB 0.973 39.583 38.460 0.250 0.000 1.253 141 Y HN 0.537 nan 8.280 nan 0.000 0.529 142 P HA 0.088 nan 4.420 nan 0.000 0.257 142 P C -0.096 177.179 177.300 -0.041 0.000 1.153 142 P CA 1.905 64.832 63.100 -0.287 0.000 0.762 142 P CB -0.128 31.320 31.700 -0.421 0.000 0.743 143 G N 2.236 110.901 108.800 -0.224 0.000 2.318 143 G HA2 -0.093 3.862 3.960 -0.009 0.000 0.367 143 G HA3 -0.093 3.862 3.960 -0.009 0.000 0.367 143 G C -0.291 174.259 174.900 -0.585 0.000 1.260 143 G CA -0.721 44.221 45.100 -0.264 0.000 1.055 143 G HN 0.266 nan 8.290 nan 0.000 0.484 144 F N 0.113 120.080 119.950 0.029 0.000 2.727 144 F HA 0.335 4.856 4.527 -0.010 0.000 0.302 144 F C 2.747 178.484 175.800 -0.106 0.000 1.107 144 F CA 0.189 57.985 58.000 -0.339 0.000 1.277 144 F CB 0.175 38.752 39.000 -0.705 0.000 1.079 144 F HN 0.182 nan 8.300 nan 0.000 0.594 145 M N -0.012 119.807 119.600 0.365 0.000 2.296 145 M HA -0.044 4.430 4.480 -0.009 0.000 0.265 145 M C 1.896 178.362 176.300 0.277 0.000 1.064 145 M CA 1.634 57.188 55.300 0.424 0.000 1.109 145 M CB -1.568 31.264 32.600 0.386 0.000 1.396 145 M HN 0.230 nan 8.290 nan 0.000 0.430 146 T N -3.071 111.543 114.554 0.100 0.000 3.085 146 T HA 0.172 4.516 4.350 -0.009 0.000 0.264 146 T C 0.767 175.408 174.700 -0.099 0.000 1.019 146 T CA -0.437 61.591 62.100 -0.120 0.000 0.910 146 T CB 0.069 68.758 68.868 -0.298 0.000 1.059 146 T HN 0.250 nan 8.240 nan 0.000 0.542 147 R N 1.395 121.871 120.500 -0.040 0.000 2.345 147 R HA 0.405 4.739 4.340 -0.009 0.000 0.331 147 R C 1.223 177.524 176.300 0.002 0.000 1.067 147 R CA 1.067 57.117 56.100 -0.083 0.000 0.962 147 R CB -0.840 29.337 30.300 -0.205 0.000 0.987 147 R HN 0.519 nan 8.270 nan 0.000 0.451 148 G N 4.307 113.113 108.800 0.010 0.000 2.143 148 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.249 148 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.249 148 G C 0.510 175.456 174.900 0.077 0.000 0.981 148 G CA 0.210 45.341 45.100 0.051 0.000 0.665 148 G HN 0.713 nan 8.290 nan 0.000 0.528 149 I N 0.218 120.764 120.570 -0.040 0.000 2.756 149 I HA 0.053 4.217 4.170 -0.009 0.000 0.262 149 I C 2.231 178.174 176.117 -0.290 0.000 1.225 149 I CA 0.867 61.984 61.300 -0.304 0.000 1.472 149 I CB 0.007 37.676 38.000 -0.551 0.000 1.094 149 I HN 0.359 nan 8.210 nan 0.000 0.454 150 L N -0.053 121.077 121.223 -0.154 0.000 2.610 150 L HA 0.073 4.407 4.340 -0.009 0.000 0.232 150 L C -0.016 176.820 176.870 -0.057 0.000 1.149 150 L CA 0.310 55.101 54.840 -0.081 0.000 0.872 150 L CB -0.428 41.618 42.059 -0.022 0.000 0.992 150 L HN 0.232 nan 8.230 nan 0.000 0.447 151 D N -0.963 119.401 120.400 -0.059 0.000 2.931 151 D HA 0.150 4.785 4.640 -0.009 0.000 0.215 151 D C -2.191 174.092 176.300 -0.029 0.000 1.297 151 D CA -1.398 52.575 54.000 -0.044 0.000 0.892 151 D CB 2.362 43.155 40.800 -0.012 0.000 1.642 151 D HN -0.329 nan 8.370 nan 0.000 0.560 152 P HA -0.088 nan 4.420 nan 0.000 0.219 152 P C 1.128 178.536 177.300 0.180 0.000 1.146 152 P CA 0.735 63.805 63.100 -0.051 0.000 0.808 152 P CB 0.494 31.683 31.700 -0.852 0.000 0.779 153 R N -0.156 120.422 120.500 0.130 0.000 2.148 153 R HA -0.040 4.294 4.340 -0.009 0.000 0.227 153 R C 2.115 178.494 176.300 0.132 0.000 1.103 153 R CA 1.953 58.172 56.100 0.198 0.000 0.983 153 R CB -0.834 29.538 30.300 0.120 0.000 0.874 153 R HN 0.349 nan 8.270 nan 0.000 0.451 154 T N -3.500 111.111 114.554 0.095 0.000 3.060 154 T HA 0.017 4.361 4.350 -0.009 0.000 0.249 154 T C 0.296 175.024 174.700 0.046 0.000 1.079 154 T CA -0.328 61.805 62.100 0.055 0.000 1.013 154 T CB -0.087 68.806 68.868 0.042 0.000 0.975 154 T HN 0.022 nan 8.240 nan 0.000 0.518 155 Y N 2.306 122.544 120.300 -0.104 0.000 2.442 155 Y HA 0.234 4.779 4.550 -0.007 0.000 0.330 155 Y C 1.301 177.038 175.900 -0.272 0.000 1.129 155 Y CA -2.215 55.748 58.100 -0.230 0.000 1.365 155 Y CB 0.299 38.497 38.460 -0.438 0.000 1.233 155 Y HN 0.197 nan 8.280 nan 0.000 0.529 156 Y N 4.998 124.761 120.300 -0.895 0.000 2.102 156 Y HA -0.378 4.166 4.550 -0.010 0.000 0.280 156 Y C 1.304 176.667 175.900 -0.895 0.000 1.178 156 Y CA 2.293 59.901 58.100 -0.819 0.000 1.146 156 Y CB -0.639 37.318 38.460 -0.839 0.000 0.968 156 Y HN 0.756 nan 8.280 nan 0.000 0.504 157 Y N 0.129 119.716 120.300 -1.188 0.000 2.509 157 Y HA -0.086 4.458 4.550 -0.009 0.000 0.293 157 Y C 2.702 178.165 175.900 -0.729 0.000 1.133 157 Y CA 1.318 58.773 58.100 -1.074 0.000 1.283 157 Y CB -0.494 37.314 38.460 -1.086 0.000 1.001 157 Y HN 0.113 nan 8.280 nan 0.000 0.555 158 R N 0.673 121.027 120.500 -0.244 0.000 2.091 158 R HA -0.182 4.153 4.340 -0.009 0.000 0.238 158 R C 2.058 178.314 176.300 -0.072 0.000 1.136 158 R CA 1.671 57.929 56.100 0.264 0.000 0.959 158 R CB -0.016 30.421 30.300 0.228 0.000 0.856 158 R HN 0.306 nan 8.270 nan 0.000 0.437 159 R N -0.447 119.747 120.500 -0.509 0.000 2.075 159 R HA -0.018 4.316 4.340 -0.009 0.000 0.226 159 R C 2.328 178.469 176.300 -0.264 0.000 1.114 159 R CA 1.185 56.919 56.100 -0.610 0.000 0.972 159 R CB -0.258 29.582 30.300 -0.766 0.000 0.869 159 R HN 0.086 nan 8.270 nan 0.000 0.437 160 V N 1.047 120.723 119.914 -0.398 0.000 2.343 160 V HA -0.229 3.885 4.120 -0.009 0.000 0.247 160 V C 2.108 178.324 176.094 0.203 0.000 1.051 160 V CA 1.667 63.859 62.300 -0.180 0.000 1.036 160 V CB -0.533 31.103 31.823 -0.310 0.000 0.654 160 V HN 0.124 nan 8.190 nan 0.000 0.451 161 F N 0.949 120.927 119.950 0.047 0.000 2.146 161 F HA -0.119 4.402 4.527 -0.010 0.000 0.298 161 F C 2.626 178.460 175.800 0.057 0.000 1.096 161 F CA 1.593 59.612 58.000 0.033 0.000 1.275 161 F CB -1.783 37.291 39.000 0.124 0.000 1.008 161 F HN 0.161 nan 8.300 nan 0.000 0.480 162 T N -0.279 114.498 114.554 0.371 0.000 2.737 162 T HA -0.163 4.181 4.350 -0.009 0.000 0.265 162 T C 1.506 176.351 174.700 0.243 0.000 1.038 162 T CA 1.571 63.861 62.100 0.317 0.000 1.144 162 T CB -0.387 68.731 68.868 0.417 0.000 0.866 162 T HN 0.097 nan 8.240 nan 0.000 0.434 163 D N 1.684 122.217 120.400 0.222 0.000 2.133 163 D HA -0.121 4.514 4.640 -0.009 0.000 0.192 163 D C 2.312 178.811 176.300 0.332 0.000 1.001 163 D CA 1.515 55.676 54.000 0.269 0.000 0.844 163 D CB -0.539 40.367 40.800 0.176 0.000 0.944 163 D HN 0.446 nan 8.370 nan 0.000 0.447 164 A N 0.448 123.389 122.820 0.202 0.000 1.930 164 A HA -0.088 4.226 4.320 -0.009 0.000 0.217 164 A C 2.539 180.177 177.584 0.089 0.000 1.175 164 A CA 0.967 53.091 52.037 0.146 0.000 0.627 164 A CB -0.569 18.252 19.000 -0.297 0.000 0.815 164 A HN 0.157 nan 8.150 nan 0.000 0.443 165 V N 0.289 120.224 119.914 0.035 0.000 2.427 165 V HA -0.205 3.909 4.120 -0.009 0.000 0.248 165 V C 2.624 178.717 176.094 -0.002 0.000 1.051 165 V CA 1.866 64.167 62.300 0.002 0.000 1.048 165 V CB -0.738 31.093 31.823 0.013 0.000 0.666 165 V HN 0.464 nan 8.190 nan 0.000 0.456 166 R N 0.173 120.711 120.500 0.062 0.000 2.148 166 R HA 0.047 4.382 4.340 -0.009 0.000 0.223 166 R C 2.347 178.478 176.300 -0.283 0.000 1.088 166 R CA 1.245 57.363 56.100 0.030 0.000 0.985 166 R CB -0.860 29.593 30.300 0.255 0.000 0.880 166 R HN 0.531 nan 8.270 nan 0.000 0.451 167 A N 0.939 123.538 122.820 -0.368 0.000 1.902 167 A HA -0.116 4.198 4.320 -0.009 0.000 0.217 167 A C 2.398 179.444 177.584 -0.897 0.000 1.181 167 A CA 1.559 53.051 52.037 -0.908 0.000 0.623 167 A CB -0.494 18.303 19.000 -0.338 0.000 0.818 167 A HN 0.093 nan 8.150 nan 0.000 0.443 168 V N 0.363 120.004 119.914 -0.455 0.000 2.343 168 V HA -0.222 3.892 4.120 -0.009 0.000 0.247 168 V C 2.430 178.338 176.094 -0.310 0.000 1.051 168 V CA 2.005 64.089 62.300 -0.361 0.000 1.036 168 V CB -0.834 30.890 31.823 -0.166 0.000 0.654 168 V HN 0.540 nan 8.190 nan 0.000 0.451 169 E N 0.686 120.741 120.200 -0.242 0.000 2.077 169 E HA -0.175 4.169 4.350 -0.009 0.000 0.193 169 E C 2.406 178.911 176.600 -0.158 0.000 0.989 169 E CA 1.472 57.782 56.400 -0.150 0.000 0.800 169 E CB -0.393 29.260 29.700 -0.078 0.000 0.746 169 E HN 0.591 nan 8.360 nan 0.000 0.452 170 A N 1.802 124.439 122.820 -0.305 0.000 1.902 170 A HA -0.087 4.228 4.320 -0.009 0.000 0.217 170 A C 2.475 180.079 177.584 0.034 0.000 1.181 170 A CA 1.964 53.900 52.037 -0.169 0.000 0.623 170 A CB -0.614 18.121 19.000 -0.441 0.000 0.818 170 A HN 0.271 nan 8.150 nan 0.000 0.443 171 A N 0.007 122.600 122.820 -0.378 0.000 1.883 171 A HA 0.082 4.397 4.320 -0.009 0.000 0.217 171 A C 2.515 180.100 177.584 0.002 0.000 1.186 171 A CA 2.354 54.299 52.037 -0.153 0.000 0.624 171 A CB -1.135 17.603 19.000 -0.437 0.000 0.822 171 A HN 1.174 nan 8.150 nan 0.000 0.444 172 A N 0.144 122.924 122.820 -0.067 0.000 2.024 172 A HA -0.090 4.224 4.320 -0.009 0.000 0.220 172 A C 2.422 180.018 177.584 0.020 0.000 1.164 172 A CA 2.258 54.278 52.037 -0.029 0.000 0.643 172 A CB -0.895 18.074 19.000 -0.052 0.000 0.806 172 A HN 1.109 nan 8.150 nan 0.000 0.451 173 S N -1.646 114.101 115.700 0.078 0.000 2.481 173 S HA 0.048 4.512 4.470 -0.009 0.000 0.231 173 S C 0.464 175.114 174.600 0.083 0.000 0.996 173 S CA -0.143 58.122 58.200 0.108 0.000 0.942 173 S CB -0.537 62.778 63.200 0.192 0.000 0.768 173 S HN 0.322 nan 8.310 nan 0.000 0.520 174 F N 4.162 124.031 119.950 -0.135 0.000 2.504 174 F HA 0.366 4.887 4.527 -0.009 0.000 0.369 174 F C -1.593 174.066 175.800 -0.234 0.000 1.082 174 F CA -2.436 55.335 58.000 -0.381 0.000 1.216 174 F CB 1.067 39.694 39.000 -0.621 0.000 1.108 174 F HN -0.024 nan 8.300 nan 0.000 0.554 175 P HA -0.199 nan 4.420 nan 0.000 0.218 175 P C 0.407 177.525 177.300 -0.303 0.000 1.149 175 P CA 1.539 64.382 63.100 -0.429 0.000 0.817 175 P CB 0.049 31.470 31.700 -0.465 0.000 0.785 176 Q N -0.816 118.778 119.800 -0.342 0.000 2.365 176 Q HA 0.127 4.461 4.340 -0.009 0.000 0.203 176 Q C 0.053 176.066 176.000 0.022 0.000 0.929 176 Q CA -0.044 55.707 55.803 -0.087 0.000 0.948 176 Q CB 0.170 28.914 28.738 0.010 0.000 1.043 176 Q HN 0.085 nan 8.270 nan 0.000 0.505 177 V N 2.058 121.994 119.914 0.037 0.000 2.432 177 V HA 0.049 4.164 4.120 -0.009 0.000 0.275 177 V C -0.070 176.000 176.094 -0.040 0.000 1.043 177 V CA -0.631 61.684 62.300 0.026 0.000 0.925 177 V CB 1.364 33.222 31.823 0.057 0.000 0.985 177 V HN 0.116 nan 8.190 nan 0.000 0.466 178 D N 4.097 124.453 120.400 -0.072 0.000 2.336 178 D HA 0.117 4.751 4.640 -0.009 0.000 0.249 178 D C 1.039 177.270 176.300 -0.116 0.000 1.213 178 D CA 0.154 54.089 54.000 -0.108 0.000 0.870 178 D CB 1.287 41.994 40.800 -0.155 0.000 1.076 178 D HN 0.576 nan 8.370 nan 0.000 0.483 179 Q N 2.147 121.892 119.800 -0.091 0.000 2.437 179 Q HA -0.093 4.241 4.340 -0.009 0.000 0.210 179 Q C 0.711 176.657 176.000 -0.090 0.000 0.972 179 Q CA 0.699 56.455 55.803 -0.079 0.000 0.903 179 Q CB 0.477 29.181 28.738 -0.056 0.000 0.967 179 Q HN 0.521 nan 8.270 nan 0.000 0.486 180 E N 0.293 120.417 120.200 -0.125 0.000 2.435 180 E HA -0.005 4.339 4.350 -0.009 0.000 0.195 180 E C 0.399 176.836 176.600 -0.271 0.000 1.029 180 E CA 0.466 56.783 56.400 -0.139 0.000 0.865 180 E CB 0.322 29.944 29.700 -0.130 0.000 0.833 180 E HN 0.231 nan 8.360 nan 0.000 0.510 181 R N 0.622 120.895 120.500 -0.377 0.000 2.795 181 R HA 0.393 4.727 4.340 -0.009 0.000 0.320 181 R C -0.231 175.930 176.300 -0.231 0.000 1.223 181 R CA -0.133 55.542 56.100 -0.709 0.000 1.305 181 R CB 0.616 30.281 30.300 -1.058 0.000 1.318 181 R HN -0.037 nan 8.270 nan 0.000 0.636 182 I N 1.687 122.217 120.570 -0.067 0.000 2.304 182 I HA 0.235 4.399 4.170 -0.009 0.000 0.291 182 I C -0.037 176.118 176.117 0.065 0.000 1.018 182 I CA -0.792 60.502 61.300 -0.010 0.000 1.260 182 I CB 1.661 39.635 38.000 -0.044 0.000 1.390 182 I HN -0.126 nan 8.210 nan 0.000 0.475 183 V N 7.403 127.342 119.914 0.040 0.000 2.483 183 V HA 0.447 4.562 4.120 -0.009 0.000 0.295 183 V C 0.074 176.119 176.094 -0.081 0.000 1.035 183 V CA -0.693 61.615 62.300 0.013 0.000 0.896 183 V CB 1.898 33.689 31.823 -0.055 0.000 0.986 183 V HN 0.532 nan 8.190 nan 0.000 0.447 184 I N 1.903 122.449 120.570 -0.040 0.000 2.377 184 I HA 0.971 5.135 4.170 -0.009 0.000 0.293 184 I C -0.101 176.004 176.117 -0.021 0.000 0.987 184 I CA -0.505 60.782 61.300 -0.021 0.000 1.185 184 I CB 1.682 39.742 38.000 0.100 0.000 1.341 184 I HN 0.615 nan 8.210 nan 0.000 0.455 185 A N 4.154 126.959 122.820 -0.025 0.000 2.486 185 A HA 0.996 5.310 4.320 -0.009 0.000 0.300 185 A C -0.375 177.286 177.584 0.128 0.000 1.048 185 A CA -0.294 51.741 52.037 -0.003 0.000 0.696 185 A CB 1.690 20.641 19.000 -0.082 0.000 1.278 185 A HN 1.272 nan 8.150 nan 0.000 0.405 186 G N -0.372 108.504 108.800 0.127 0.000 2.616 186 G HA2 0.651 4.605 3.960 -0.009 0.000 0.294 186 G HA3 0.651 4.605 3.960 -0.009 0.000 0.294 186 G C -0.541 174.433 174.900 0.124 0.000 1.489 186 G CA 0.242 45.454 45.100 0.187 0.000 0.836 186 G HN 1.446 nan 8.290 nan 0.000 0.527 187 G N -0.342 108.553 108.800 0.157 0.000 2.448 187 G HA2 0.719 4.673 3.960 -0.009 0.000 0.324 187 G HA3 0.719 4.673 3.960 -0.009 0.000 0.324 187 G C 0.446 175.453 174.900 0.178 0.000 1.203 187 G CA 0.876 46.043 45.100 0.112 0.000 0.954 187 G HN 1.773 nan 8.290 nan 0.000 0.480 188 S N 0.076 115.896 115.700 0.200 0.000 4.059 188 S HA -0.391 4.073 4.470 -0.009 0.000 0.624 188 S C 1.837 176.648 174.600 0.352 0.000 2.019 188 S CA 1.374 59.754 58.200 0.301 0.000 4.197 188 S CB -1.349 62.025 63.200 0.290 0.000 0.215 188 S HN 0.965 nan 8.310 nan 0.000 0.609 189 Q N 1.452 121.471 119.800 0.366 0.000 2.096 189 Q HA -0.188 4.147 4.340 -0.009 0.000 0.208 189 Q C 2.290 178.515 176.000 0.376 0.000 0.993 189 Q CA 2.286 58.399 55.803 0.516 0.000 0.862 189 Q CB -1.046 28.032 28.738 0.567 0.000 0.915 189 Q HN 0.799 nan 8.270 nan 0.000 0.416 190 G N -0.431 108.568 108.800 0.331 0.000 2.442 190 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.219 190 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.219 190 G C 1.288 176.305 174.900 0.194 0.000 1.141 190 G CA 0.783 46.060 45.100 0.294 0.000 0.763 190 G HN 0.550 nan 8.290 nan 0.000 0.554 191 G N 0.724 109.625 108.800 0.168 0.000 2.418 191 G HA2 0.061 4.015 3.960 -0.009 0.000 0.217 191 G HA3 0.061 4.015 3.960 -0.009 0.000 0.217 191 G C 1.754 176.674 174.900 0.034 0.000 1.158 191 G CA 1.347 46.493 45.100 0.076 0.000 0.771 191 G HN 0.583 nan 8.290 nan 0.000 0.545 192 G N 0.939 109.802 108.800 0.105 0.000 2.402 192 G HA2 -0.119 3.836 3.960 -0.009 0.000 0.216 192 G HA3 -0.119 3.836 3.960 -0.009 0.000 0.216 192 G C 1.768 176.564 174.900 -0.174 0.000 1.162 192 G CA 0.722 45.852 45.100 0.050 0.000 0.777 192 G HN 0.436 nan 8.290 nan 0.000 0.539 193 I N 1.431 121.904 120.570 -0.161 0.000 2.179 193 I HA -0.199 3.965 4.170 -0.009 0.000 0.242 193 I C 3.313 179.020 176.117 -0.684 0.000 1.088 193 I CA 1.037 62.031 61.300 -0.511 0.000 1.357 193 I CB -0.275 37.486 38.000 -0.398 0.000 1.051 193 I HN 0.243 nan 8.210 nan 0.000 0.409 194 A N 0.624 123.205 122.820 -0.398 0.000 1.940 194 A HA -0.218 4.096 4.320 -0.009 0.000 0.219 194 A C 2.234 179.669 177.584 -0.248 0.000 1.176 194 A CA 1.510 53.412 52.037 -0.226 0.000 0.631 194 A CB -0.751 18.257 19.000 0.012 0.000 0.814 194 A HN 0.341 nan 8.150 nan 0.000 0.446 195 L N -0.350 120.728 121.223 -0.241 0.000 2.017 195 L HA -0.084 4.251 4.340 -0.009 0.000 0.208 195 L C 2.840 179.499 176.870 -0.352 0.000 1.073 195 L CA 2.010 56.766 54.840 -0.141 0.000 0.745 195 L CB -1.130 40.927 42.059 -0.003 0.000 0.894 195 L HN 0.390 nan 8.230 nan 0.000 0.432 196 A N -1.343 120.991 122.820 -0.810 0.000 1.883 196 A HA -0.183 4.132 4.320 -0.009 0.000 0.217 196 A C 2.313 179.324 177.584 -0.955 0.000 1.186 196 A CA 2.107 53.196 52.037 -1.580 0.000 0.624 196 A CB -1.070 16.494 19.000 -2.393 0.000 0.822 196 A HN 0.265 nan 8.150 nan 0.000 0.444 197 V N 1.106 120.615 119.914 -0.675 0.000 2.490 197 V HA -0.229 3.886 4.120 -0.009 0.000 0.250 197 V C 2.910 178.879 176.094 -0.207 0.000 1.061 197 V CA 2.251 64.320 62.300 -0.384 0.000 1.064 197 V CB -0.851 30.805 31.823 -0.279 0.000 0.670 197 V HN 0.835 nan 8.190 nan 0.000 0.461 198 S N 0.622 116.231 115.700 -0.151 0.000 2.469 198 S HA -0.067 4.397 4.470 -0.009 0.000 0.238 198 S C 1.826 176.418 174.600 -0.013 0.000 0.998 198 S CA 1.251 59.441 58.200 -0.015 0.000 0.957 198 S CB -0.224 63.042 63.200 0.109 0.000 0.764 198 S HN 0.577 nan 8.310 nan 0.000 0.514 199 A N 0.924 123.706 122.820 -0.062 0.000 2.014 199 A HA 0.519 4.833 4.320 -0.009 0.000 0.210 199 A C 2.057 179.641 177.584 -0.000 0.000 1.188 199 A CA 0.231 52.276 52.037 0.014 0.000 0.731 199 A CB -0.243 18.859 19.000 0.171 0.000 0.858 199 A HN 0.491 nan 8.150 nan 0.000 0.464 200 L N -0.862 120.304 121.223 -0.093 0.000 2.408 200 L HA 0.152 4.486 4.340 -0.009 0.000 0.215 200 L C 1.266 178.117 176.870 -0.032 0.000 1.081 200 L CA 0.212 55.015 54.840 -0.063 0.000 0.840 200 L CB 0.136 42.094 42.059 -0.168 0.000 1.002 200 L HN 0.302 nan 8.230 nan 0.000 0.468 201 S N -0.219 115.451 115.700 -0.050 0.000 2.586 201 S HA 0.200 4.664 4.470 -0.009 0.000 0.274 201 S C 0.937 175.533 174.600 -0.006 0.000 1.281 201 S CA -0.551 57.633 58.200 -0.027 0.000 1.035 201 S CB 0.926 64.103 63.200 -0.038 0.000 0.962 201 S HN 0.065 nan 8.310 nan 0.000 0.512 202 K N 2.643 123.043 120.400 -0.001 0.000 2.354 202 K HA 0.201 4.515 4.320 -0.009 0.000 0.194 202 K C 1.035 177.636 176.600 0.002 0.000 1.038 202 K CA 0.195 56.486 56.287 0.006 0.000 1.052 202 K CB 0.174 32.679 32.500 0.010 0.000 0.861 202 K HN 0.514 nan 8.250 nan 0.000 0.535 203 K N 0.749 121.143 120.400 -0.009 0.000 2.334 203 K HA 0.172 4.486 4.320 -0.009 0.000 0.195 203 K C 0.740 177.335 176.600 -0.009 0.000 1.045 203 K CA 0.015 56.292 56.287 -0.017 0.000 1.004 203 K CB 0.571 33.048 32.500 -0.038 0.000 0.837 203 K HN -0.033 nan 8.250 nan 0.000 0.510 204 A N 2.071 124.891 122.820 -0.001 0.000 2.477 204 A HA 0.090 4.405 4.320 -0.009 0.000 0.246 204 A C 0.858 178.476 177.584 0.057 0.000 1.078 204 A CA 0.142 52.191 52.037 0.020 0.000 0.770 204 A CB 0.415 19.427 19.000 0.020 0.000 1.011 204 A HN 0.003 nan 8.150 nan 0.000 0.494 205 K N 0.554 121.011 120.400 0.094 0.000 2.370 205 K HA 0.396 4.710 4.320 -0.009 0.000 0.194 205 K C 0.362 177.075 176.600 0.190 0.000 1.070 205 K CA 1.160 57.541 56.287 0.157 0.000 0.998 205 K CB 0.628 33.256 32.500 0.213 0.000 0.911 205 K HN 0.856 nan 8.250 nan 0.000 0.533 206 A N 0.937 123.859 122.820 0.171 0.000 2.606 206 A HA 0.626 4.941 4.320 -0.009 0.000 0.293 206 A C -1.983 175.662 177.584 0.102 0.000 1.082 206 A CA -0.714 51.412 52.037 0.148 0.000 0.685 206 A CB 1.351 20.419 19.000 0.114 0.000 1.284 206 A HN 0.062 nan 8.150 nan 0.000 0.408 207 L N 1.123 122.395 121.223 0.083 0.000 2.356 207 L HA 0.747 5.082 4.340 -0.009 0.000 0.277 207 L C -1.494 175.300 176.870 -0.127 0.000 0.996 207 L CA -0.359 54.461 54.840 -0.033 0.000 0.822 207 L CB 1.349 43.362 42.059 -0.077 0.000 1.256 207 L HN 0.597 nan 8.230 nan 0.000 0.413 208 L N 5.421 126.560 121.223 -0.141 0.000 2.298 208 L HA 0.517 4.851 4.340 -0.009 0.000 0.284 208 L C -0.847 175.886 176.870 -0.227 0.000 1.013 208 L CA -0.493 54.239 54.840 -0.180 0.000 0.824 208 L CB 1.603 43.626 42.059 -0.061 0.000 1.221 208 L HN 0.696 nan 8.230 nan 0.000 0.418 209 C N 3.107 122.173 119.300 -0.389 0.000 2.534 209 C HA 0.441 4.895 4.460 -0.009 0.000 0.309 209 C C -0.751 174.079 174.990 -0.268 0.000 1.072 209 C CA -0.602 58.156 59.018 -0.433 0.000 1.441 209 C CB 0.221 27.380 27.740 -0.968 0.000 1.906 209 C HN 0.689 nan 8.230 nan 0.000 0.429 210 D N 3.572 123.915 120.400 -0.096 0.000 2.168 210 D HA 0.345 4.980 4.640 -0.009 0.000 0.246 210 D C 0.763 177.079 176.300 0.027 0.000 1.050 210 D CA 0.268 54.250 54.000 -0.030 0.000 0.857 210 D CB 2.011 42.792 40.800 -0.032 0.000 1.169 210 D HN 1.079 nan 8.370 nan 0.000 0.453 211 V N -0.001 119.945 119.914 0.054 0.000 5.637 211 V HA -0.166 3.948 4.120 -0.009 0.000 0.246 211 V C -2.341 173.887 176.094 0.223 0.000 0.678 211 V CA -0.650 61.722 62.300 0.120 0.000 0.578 211 V CB -2.079 29.752 31.823 0.013 0.000 0.235 211 V HN 0.484 nan 8.190 nan 0.000 0.609 212 P HA 0.354 nan 4.420 nan 0.000 0.268 212 P C -0.410 177.100 177.300 0.349 0.000 1.205 212 P CA 0.062 63.311 63.100 0.248 0.000 0.771 212 P CB 1.180 33.005 31.700 0.209 0.000 0.858 213 F N 4.045 124.085 119.950 0.151 0.000 2.509 213 F HA 0.422 4.944 4.527 -0.008 0.000 0.334 213 F C 0.804 176.665 175.800 0.100 0.000 1.060 213 F CA -0.939 57.122 58.000 0.102 0.000 0.997 213 F CB 0.633 39.643 39.000 0.016 0.000 1.271 213 F HN 0.251 nan 8.300 nan 0.000 0.488 214 L N 1.449 122.222 121.223 -0.751 0.000 3.938 214 L HA -0.262 4.072 4.340 -0.009 0.000 0.405 214 L C -1.175 175.414 176.870 -0.468 0.000 1.202 214 L CA -0.210 54.298 54.840 -0.554 0.000 0.920 214 L CB -2.496 39.507 42.059 -0.093 0.000 2.054 214 L HN 0.533 nan 8.230 nan 0.000 0.815 215 C N -0.324 118.743 119.300 -0.388 0.000 2.441 215 C HA 0.604 5.059 4.460 -0.009 0.000 0.318 215 C C 1.075 175.965 174.990 -0.166 0.000 1.222 215 C CA -0.467 58.453 59.018 -0.164 0.000 1.474 215 C CB 1.069 28.859 27.740 0.085 0.000 2.125 215 C HN 0.532 nan 8.230 nan 0.000 0.479 216 H N 1.718 120.681 119.070 -0.179 0.000 2.672 216 H HA -0.164 4.386 4.556 -0.011 0.000 0.325 216 H C 0.385 175.662 175.328 -0.085 0.000 1.158 216 H CA 0.176 56.189 56.048 -0.057 0.000 1.134 216 H CB -1.377 28.395 29.762 0.018 0.000 1.553 216 H HN 0.748 nan 8.280 nan 0.000 0.419 217 F N 0.683 120.742 119.950 0.182 0.000 2.087 217 F HA -0.287 4.234 4.527 -0.011 0.000 0.299 217 F C 2.732 178.583 175.800 0.085 0.000 1.100 217 F CA 2.184 60.255 58.000 0.117 0.000 1.226 217 F CB -0.426 38.750 39.000 0.293 0.000 0.983 217 F HN 0.306 nan 8.300 nan 0.000 0.479 218 R N 0.667 121.319 120.500 0.254 0.000 2.091 218 R HA -0.192 4.142 4.340 -0.009 0.000 0.238 218 R C 2.257 178.456 176.300 -0.169 0.000 1.136 218 R CA 1.842 57.885 56.100 -0.094 0.000 0.959 218 R CB -0.432 29.720 30.300 -0.246 0.000 0.856 218 R HN 0.206 nan 8.270 nan 0.000 0.437 219 R N -0.151 120.129 120.500 -0.366 0.000 2.073 219 R HA 0.106 4.441 4.340 -0.009 0.000 0.229 219 R C 2.028 178.169 176.300 -0.265 0.000 1.120 219 R CA 1.562 57.412 56.100 -0.418 0.000 0.967 219 R CB -0.685 29.090 30.300 -0.875 0.000 0.862 219 R HN 0.265 nan 8.270 nan 0.000 0.436 220 A N 0.225 122.845 122.820 -0.333 0.000 1.884 220 A HA -0.179 4.136 4.320 -0.009 0.000 0.219 220 A C 2.327 179.768 177.584 -0.238 0.000 1.197 220 A CA 2.056 53.823 52.037 -0.449 0.000 0.637 220 A CB -1.056 17.210 19.000 -1.224 0.000 0.827 220 A HN 0.230 nan 8.150 nan 0.000 0.450 221 V N -0.483 119.356 119.914 -0.125 0.000 2.626 221 V HA -0.248 3.866 4.120 -0.009 0.000 0.252 221 V C 2.512 178.623 176.094 0.028 0.000 1.067 221 V CA 2.261 64.581 62.300 0.033 0.000 1.081 221 V CB -0.598 31.336 31.823 0.186 0.000 0.686 221 V HN 0.675 nan 8.190 nan 0.000 0.468 222 Q N -1.343 118.450 119.800 -0.012 0.000 2.354 222 Q HA 0.094 4.429 4.340 -0.009 0.000 0.203 222 Q C 2.100 178.101 176.000 0.002 0.000 0.933 222 Q CA 0.760 56.558 55.803 -0.009 0.000 0.901 222 Q CB 0.262 28.977 28.738 -0.038 0.000 1.007 222 Q HN 0.510 nan 8.270 nan 0.000 0.495 223 L N -0.128 121.098 121.223 0.003 0.000 2.286 223 L HA 0.150 4.485 4.340 -0.009 0.000 0.203 223 L C 0.531 177.442 176.870 0.069 0.000 1.068 223 L CA 0.259 55.134 54.840 0.058 0.000 0.811 223 L CB 0.836 42.946 42.059 0.085 0.000 0.989 223 L HN 0.057 nan 8.230 nan 0.000 0.467 224 V N -3.248 116.693 119.914 0.044 0.000 2.914 224 V HA 0.415 4.530 4.120 -0.009 0.000 0.314 224 V C -0.553 175.555 176.094 0.023 0.000 1.084 224 V CA -0.652 61.656 62.300 0.014 0.000 0.963 224 V CB 1.777 33.622 31.823 0.036 0.000 1.025 224 V HN 0.289 nan 8.190 nan 0.000 0.432 225 D N 0.546 120.947 120.400 0.002 0.000 2.462 225 D HA 0.129 4.763 4.640 -0.009 0.000 0.221 225 D C 0.667 176.978 176.300 0.018 0.000 1.173 225 D CA 0.448 54.453 54.000 0.009 0.000 0.831 225 D CB -0.107 40.697 40.800 0.007 0.000 1.001 225 D HN 0.852 nan 8.370 nan 0.000 0.499 226 T N -2.299 112.274 114.554 0.032 0.000 2.899 226 T HA 0.163 4.508 4.350 -0.009 0.000 0.295 226 T C 0.419 175.137 174.700 0.030 0.000 1.033 226 T CA -0.503 61.633 62.100 0.060 0.000 1.084 226 T CB 1.075 69.963 68.868 0.033 0.000 0.979 226 T HN 0.096 nan 8.240 nan 0.000 0.532 227 H N 2.112 121.194 119.070 0.020 0.000 2.629 227 H HA 0.185 4.736 4.556 -0.009 0.000 0.357 227 H C -1.478 173.761 175.328 -0.148 0.000 1.121 227 H CA -1.529 54.515 56.048 -0.007 0.000 1.406 227 H CB 1.378 31.156 29.762 0.027 0.000 1.456 227 H HN 0.543 nan 8.280 nan 0.000 0.579 228 P HA -0.009 nan 4.420 nan 0.000 0.251 228 P C 0.765 178.070 177.300 0.007 0.000 1.223 228 P CA 0.471 63.458 63.100 -0.188 0.000 0.796 228 P CB 0.129 31.377 31.700 -0.754 0.000 1.068 229 Y N 1.069 121.466 120.300 0.161 0.000 2.274 229 Y HA -0.091 4.454 4.550 -0.008 0.000 0.290 229 Y C 2.564 178.470 175.900 0.010 0.000 1.145 229 Y CA 0.944 59.151 58.100 0.179 0.000 1.203 229 Y CB -1.500 37.082 38.460 0.203 0.000 0.984 229 Y HN -0.035 nan 8.280 nan 0.000 0.533 230 A N -0.039 122.767 122.820 -0.023 0.000 2.125 230 A HA -0.198 4.116 4.320 -0.009 0.000 0.219 230 A C 2.064 179.483 177.584 -0.274 0.000 1.156 230 A CA 1.514 53.429 52.037 -0.202 0.000 0.671 230 A CB -0.550 18.205 19.000 -0.409 0.000 0.794 230 A HN 0.543 nan 8.150 nan 0.000 0.459 231 E N -0.271 119.806 120.200 -0.205 0.000 2.077 231 E HA -0.178 4.167 4.350 -0.009 0.000 0.193 231 E C 1.739 178.304 176.600 -0.058 0.000 0.989 231 E CA 1.327 57.663 56.400 -0.107 0.000 0.800 231 E CB -0.291 29.525 29.700 0.193 0.000 0.746 231 E HN 0.745 nan 8.360 nan 0.000 0.452 232 I N 0.906 121.499 120.570 0.039 0.000 2.202 232 I HA -0.244 3.920 4.170 -0.009 0.000 0.242 232 I C 2.419 178.565 176.117 0.048 0.000 1.091 232 I CA 1.196 62.520 61.300 0.040 0.000 1.368 232 I CB -0.404 37.628 38.000 0.053 0.000 1.058 232 I HN 0.079 nan 8.210 nan 0.000 0.410 233 T N 0.852 115.420 114.554 0.024 0.000 2.684 233 T HA -0.166 4.178 4.350 -0.009 0.000 0.267 233 T C 1.690 176.369 174.700 -0.036 0.000 1.036 233 T CA 1.685 63.797 62.100 0.020 0.000 1.148 233 T CB -0.404 68.468 68.868 0.006 0.000 0.863 233 T HN 0.286 nan 8.240 nan 0.000 0.436 234 N N 0.760 119.350 118.700 -0.183 0.000 2.142 234 N HA -0.000 4.734 4.740 -0.009 0.000 0.186 234 N C 1.477 176.916 175.510 -0.118 0.000 1.023 234 N CA 0.672 53.545 53.050 -0.295 0.000 0.852 234 N CB -0.704 37.260 38.487 -0.871 0.000 0.998 234 N HN 0.385 nan 8.380 nan 0.000 0.424 235 F N 1.662 121.521 119.950 -0.152 0.000 2.095 235 F HA -0.118 4.402 4.527 -0.011 0.000 0.298 235 F C 1.982 177.842 175.800 0.100 0.000 1.104 235 F CA 1.250 59.303 58.000 0.089 0.000 1.232 235 F CB -0.260 38.801 39.000 0.101 0.000 0.987 235 F HN -0.049 nan 8.300 nan 0.000 0.475 236 L N 0.062 121.404 121.223 0.198 0.000 2.083 236 L HA -0.236 4.098 4.340 -0.009 0.000 0.209 236 L C 2.386 179.264 176.870 0.013 0.000 1.083 236 L CA 1.470 56.377 54.840 0.112 0.000 0.752 236 L CB -0.678 41.457 42.059 0.127 0.000 0.899 236 L HN 0.085 nan 8.230 nan 0.000 0.433 237 K N -0.721 119.671 120.400 -0.014 0.000 2.103 237 K HA -0.137 4.177 4.320 -0.009 0.000 0.207 237 K C 1.993 178.541 176.600 -0.086 0.000 1.048 237 K CA 1.816 58.081 56.287 -0.037 0.000 0.930 237 K CB -0.175 32.303 32.500 -0.037 0.000 0.716 237 K HN 0.351 nan 8.250 nan 0.000 0.444 238 T N -0.255 114.198 114.554 -0.168 0.000 2.837 238 T HA -0.012 4.332 4.350 -0.009 0.000 0.248 238 T C 0.659 175.132 174.700 -0.378 0.000 1.033 238 T CA 0.572 62.492 62.100 -0.300 0.000 1.150 238 T CB -0.091 68.502 68.868 -0.458 0.000 0.865 238 T HN 0.210 nan 8.240 nan 0.000 0.425 239 H N 2.529 121.417 119.070 -0.303 0.000 2.998 239 H HA 0.280 4.830 4.556 -0.010 0.000 0.241 239 H C 1.039 176.285 175.328 -0.137 0.000 1.852 239 H CA -0.025 55.850 56.048 -0.288 0.000 1.419 239 H CB -0.022 29.411 29.762 -0.549 0.000 1.793 239 H HN 0.287 nan 8.280 nan 0.000 0.553 240 R N 0.653 121.142 120.500 -0.019 0.000 2.237 240 R HA -0.082 4.253 4.340 -0.009 0.000 0.219 240 R C 0.864 177.185 176.300 0.035 0.000 1.080 240 R CA 1.066 57.172 56.100 0.010 0.000 0.995 240 R CB 0.195 30.490 30.300 -0.007 0.000 0.875 240 R HN 0.487 nan 8.270 nan 0.000 0.462 241 D N -0.094 120.329 120.400 0.039 0.000 2.328 241 D HA -0.046 4.589 4.640 -0.009 0.000 0.221 241 D C 0.798 177.134 176.300 0.060 0.000 1.072 241 D CA 0.319 54.346 54.000 0.044 0.000 0.850 241 D CB 0.249 41.070 40.800 0.036 0.000 0.922 241 D HN -0.031 nan 8.370 nan 0.000 0.516 242 K N 0.397 120.845 120.400 0.080 0.000 2.413 242 K HA 0.082 4.397 4.320 -0.009 0.000 0.204 242 K C 1.361 178.024 176.600 0.105 0.000 1.041 242 K CA -0.157 56.186 56.287 0.094 0.000 1.082 242 K CB 1.063 33.630 32.500 0.111 0.000 0.871 242 K HN 0.258 nan 8.250 nan 0.000 0.535 243 E N 2.141 122.413 120.200 0.120 0.000 2.049 243 E HA -0.260 4.085 4.350 -0.009 0.000 0.198 243 E C 1.711 178.443 176.600 0.220 0.000 1.007 243 E CA 1.591 58.100 56.400 0.182 0.000 0.809 243 E CB 0.190 30.017 29.700 0.212 0.000 0.749 243 E HN 0.359 nan 8.360 nan 0.000 0.450 244 E N 0.157 120.452 120.200 0.159 0.000 2.051 244 E HA -0.202 4.142 4.350 -0.009 0.000 0.192 244 E C 2.232 178.914 176.600 0.137 0.000 0.991 244 E CA 1.342 57.830 56.400 0.145 0.000 0.799 244 E CB -0.147 29.601 29.700 0.080 0.000 0.748 244 E HN 0.363 nan 8.360 nan 0.000 0.449 245 I N 0.449 121.071 120.570 0.088 0.000 2.226 245 I HA -0.260 3.904 4.170 -0.009 0.000 0.245 245 I C 2.425 178.543 176.117 0.001 0.000 1.100 245 I CA 0.677 62.009 61.300 0.054 0.000 1.374 245 I CB -0.158 37.863 38.000 0.035 0.000 1.057 245 I HN 0.064 nan 8.210 nan 0.000 0.413 246 V N 0.404 120.280 119.914 -0.063 0.000 2.295 246 V HA -0.282 3.833 4.120 -0.009 0.000 0.246 246 V C 2.210 178.119 176.094 -0.307 0.000 1.049 246 V CA 2.026 64.161 62.300 -0.275 0.000 1.024 246 V CB -0.605 30.996 31.823 -0.371 0.000 0.648 246 V HN 0.246 nan 8.190 nan 0.000 0.447 247 F N -0.121 119.845 119.950 0.027 0.000 2.259 247 F HA 0.008 4.531 4.527 -0.007 0.000 0.298 247 F C 2.475 178.391 175.800 0.193 0.000 1.088 247 F CA 1.265 59.317 58.000 0.087 0.000 1.358 247 F CB -0.545 38.517 39.000 0.103 0.000 1.040 247 F HN -0.034 nan 8.300 nan 0.000 0.505 248 R N 0.105 120.811 120.500 0.343 0.000 2.080 248 R HA -0.175 4.159 4.340 -0.009 0.000 0.236 248 R C 2.078 178.494 176.300 0.194 0.000 1.137 248 R CA 2.279 58.562 56.100 0.306 0.000 0.943 248 R CB -0.713 29.728 30.300 0.235 0.000 0.846 248 R HN 0.170 nan 8.270 nan 0.000 0.431 249 T N 1.602 116.214 114.554 0.096 0.000 2.684 249 T HA -0.137 4.208 4.350 -0.009 0.000 0.267 249 T C 1.809 176.593 174.700 0.140 0.000 1.036 249 T CA 1.504 63.644 62.100 0.066 0.000 1.148 249 T CB -0.171 68.585 68.868 -0.187 0.000 0.863 249 T HN 0.197 nan 8.240 nan 0.000 0.436 250 L N 1.618 122.805 121.223 -0.060 0.000 2.191 250 L HA -0.103 4.232 4.340 -0.009 0.000 0.212 250 L C 2.849 179.864 176.870 0.240 0.000 1.103 250 L CA 1.209 55.989 54.840 -0.100 0.000 0.769 250 L CB -0.700 41.027 42.059 -0.554 0.000 0.908 250 L HN 0.395 nan 8.230 nan 0.000 0.438 251 S N -0.741 115.050 115.700 0.152 0.000 2.419 251 S HA -0.240 4.224 4.470 -0.009 0.000 0.235 251 S C 1.785 176.357 174.600 -0.046 0.000 1.019 251 S CA 1.049 59.228 58.200 -0.034 0.000 0.982 251 S CB -0.738 62.147 63.200 -0.524 0.000 0.789 251 S HN 0.468 nan 8.310 nan 0.000 0.490 252 Y N 0.319 120.558 120.300 -0.102 0.000 2.571 252 Y HA 0.252 4.797 4.550 -0.009 0.000 0.294 252 Y C 0.939 176.671 175.900 -0.280 0.000 1.141 252 Y CA 0.305 58.169 58.100 -0.392 0.000 1.308 252 Y CB -0.267 37.500 38.460 -1.154 0.000 1.002 252 Y HN 0.338 nan 8.280 nan 0.000 0.551 253 F N -1.629 118.710 119.950 0.648 0.000 2.729 253 F HA 0.182 4.703 4.527 -0.010 0.000 0.315 253 F C 0.316 176.697 175.800 0.968 0.000 1.102 253 F CA -0.825 57.750 58.000 0.959 0.000 1.204 253 F CB 0.402 39.815 39.000 0.688 0.000 1.052 253 F HN -0.214 nan 8.300 nan 0.000 0.551 254 D N 0.791 121.642 120.400 0.753 0.000 2.312 254 D HA 0.133 4.767 4.640 -0.009 0.000 0.252 254 D C 1.514 178.069 176.300 0.424 0.000 1.150 254 D CA 0.350 54.691 54.000 0.568 0.000 0.870 254 D CB 1.956 42.987 40.800 0.386 0.000 1.153 254 D HN 0.323 nan 8.370 nan 0.000 0.457 255 G N 2.885 111.919 108.800 0.391 0.000 2.475 255 G HA2 -0.226 3.728 3.960 -0.009 0.000 0.220 255 G HA3 -0.226 3.728 3.960 -0.009 0.000 0.220 255 G C 1.639 176.685 174.900 0.244 0.000 1.125 255 G CA 0.686 46.006 45.100 0.367 0.000 0.755 255 G HN 0.491 nan 8.290 nan 0.000 0.565 256 V N 1.547 121.522 119.914 0.101 0.000 2.295 256 V HA -0.206 3.909 4.120 -0.009 0.000 0.246 256 V C 2.603 178.592 176.094 -0.175 0.000 1.049 256 V CA 1.963 64.241 62.300 -0.036 0.000 1.024 256 V CB -0.461 31.259 31.823 -0.173 0.000 0.648 256 V HN 0.337 nan 8.190 nan 0.000 0.447 257 N N -0.247 118.297 118.700 -0.261 0.000 2.244 257 N HA -0.084 4.650 4.740 -0.009 0.000 0.183 257 N C 1.594 176.833 175.510 -0.452 0.000 1.016 257 N CA 1.267 54.001 53.050 -0.525 0.000 0.866 257 N CB -0.402 37.611 38.487 -0.790 0.000 0.980 257 N HN 0.460 nan 8.380 nan 0.000 0.430 258 F N 1.305 121.224 119.950 -0.052 0.000 2.163 258 F HA 0.090 4.613 4.527 -0.007 0.000 0.297 258 F C 2.380 178.150 175.800 -0.050 0.000 1.094 258 F CA 0.596 58.584 58.000 -0.019 0.000 1.290 258 F CB -0.801 38.197 39.000 -0.005 0.000 1.017 258 F HN -0.020 nan 8.300 nan 0.000 0.483 259 A N 0.336 123.271 122.820 0.191 0.000 1.908 259 A HA -0.160 4.154 4.320 -0.009 0.000 0.218 259 A C 2.413 179.954 177.584 -0.071 0.000 1.181 259 A CA 1.932 54.061 52.037 0.153 0.000 0.627 259 A CB -1.386 17.787 19.000 0.289 0.000 0.818 259 A HN 0.301 nan 8.150 nan 0.000 0.445 260 A N -0.897 121.877 122.820 -0.076 0.000 2.131 260 A HA -0.150 4.164 4.320 -0.009 0.000 0.220 260 A C 2.162 179.664 177.584 -0.137 0.000 1.158 260 A CA 1.673 53.646 52.037 -0.107 0.000 0.665 260 A CB -0.344 18.542 19.000 -0.190 0.000 0.795 260 A HN 0.587 nan 8.150 nan 0.000 0.460 261 R N -1.348 119.075 120.500 -0.128 0.000 2.335 261 R HA 0.341 4.676 4.340 -0.009 0.000 0.210 261 R C 0.656 176.889 176.300 -0.111 0.000 0.892 261 R CA 0.409 56.456 56.100 -0.088 0.000 1.048 261 R CB 0.240 30.533 30.300 -0.012 0.000 1.067 261 R HN 0.383 nan 8.270 nan 0.000 0.524 262 A N 1.231 123.924 122.820 -0.213 0.000 2.388 262 A HA 0.200 4.515 4.320 -0.009 0.000 0.257 262 A C 0.480 177.863 177.584 -0.335 0.000 1.095 262 A CA -0.046 51.838 52.037 -0.255 0.000 0.791 262 A CB 0.514 19.343 19.000 -0.285 0.000 1.029 262 A HN 0.007 nan 8.150 nan 0.000 0.489 263 K N 1.556 121.879 120.400 -0.129 0.000 2.425 263 K HA 0.163 4.478 4.320 -0.009 0.000 0.201 263 K C 0.816 177.450 176.600 0.056 0.000 1.128 263 K CA 0.245 56.498 56.287 -0.056 0.000 1.000 263 K CB -0.073 32.414 32.500 -0.021 0.000 0.961 263 K HN 0.876 nan 8.250 nan 0.000 0.555 264 I N 1.090 121.733 120.570 0.120 0.000 2.720 264 I HA 0.244 4.409 4.170 -0.009 0.000 0.287 264 I C -2.434 173.857 176.117 0.290 0.000 1.090 264 I CA -2.113 59.294 61.300 0.178 0.000 1.384 264 I CB 0.182 38.275 38.000 0.154 0.000 1.420 264 I HN -0.244 nan 8.210 nan 0.000 0.575 265 P HA 0.275 nan 4.420 nan 0.000 0.271 265 P C -1.116 176.368 177.300 0.306 0.000 1.218 265 P CA -0.162 63.107 63.100 0.282 0.000 0.780 265 P CB 0.917 32.728 31.700 0.185 0.000 0.901 266 A N 2.561 125.549 122.820 0.279 0.000 2.455 266 A HA 0.646 4.961 4.320 -0.009 0.000 0.300 266 A C -1.741 175.753 177.584 -0.150 0.000 1.040 266 A CA -0.588 51.452 52.037 0.004 0.000 0.697 266 A CB 1.026 19.820 19.000 -0.344 0.000 1.265 266 A HN 0.494 nan 8.150 nan 0.000 0.407 267 L N 2.365 123.276 121.223 -0.520 0.000 2.319 267 L HA 0.806 5.141 4.340 -0.009 0.000 0.281 267 L C -1.570 175.107 176.870 -0.322 0.000 1.005 267 L CA -0.247 54.213 54.840 -0.633 0.000 0.828 267 L CB 0.389 41.713 42.059 -1.224 0.000 1.227 267 L HN 0.578 nan 8.230 nan 0.000 0.415 268 F N 2.264 122.025 119.950 -0.315 0.000 2.450 268 F HA 0.771 5.293 4.527 -0.009 0.000 0.328 268 F C 0.627 176.273 175.800 -0.255 0.000 1.068 268 F CA -0.151 57.693 58.000 -0.261 0.000 1.007 268 F CB 2.091 40.918 39.000 -0.288 0.000 1.251 268 F HN 0.561 nan 8.300 nan 0.000 0.492 269 S N 0.456 116.168 115.700 0.020 0.000 2.569 269 S HA 0.857 5.321 4.470 -0.009 0.000 0.280 269 S C -1.494 173.112 174.600 0.010 0.000 1.111 269 S CA -0.798 57.415 58.200 0.021 0.000 0.887 269 S CB 1.756 65.044 63.200 0.146 0.000 1.095 269 S HN 0.748 nan 8.310 nan 0.000 0.476 270 V N 0.649 120.577 119.914 0.023 0.000 2.969 270 V HA 0.813 4.927 4.120 -0.009 0.000 0.304 270 V C -0.174 175.987 176.094 0.112 0.000 1.192 270 V CA 0.108 62.414 62.300 0.010 0.000 0.962 270 V CB 1.893 33.617 31.823 -0.165 0.000 1.045 270 V HN 1.467 nan 8.190 nan 0.000 0.428 271 G N 4.725 113.596 108.800 0.117 0.000 2.368 271 G HA2 0.526 4.481 3.960 -0.009 0.000 0.320 271 G HA3 0.526 4.481 3.960 -0.009 0.000 0.320 271 G C 0.324 175.266 174.900 0.071 0.000 1.158 271 G CA -0.553 44.623 45.100 0.126 0.000 0.912 271 G HN 0.854 nan 8.290 nan 0.000 0.456 272 L N 1.853 123.062 121.223 -0.023 0.000 2.478 272 L HA 0.108 4.442 4.340 -0.009 0.000 0.223 272 L C 2.047 178.807 176.870 -0.184 0.000 1.140 272 L CA 0.735 55.433 54.840 -0.236 0.000 0.842 272 L CB -0.046 41.663 42.059 -0.582 0.000 0.953 272 L HN 0.538 nan 8.230 nan 0.000 0.452 273 M N -1.198 118.460 119.600 0.097 0.000 2.475 273 M HA 0.112 4.587 4.480 -0.009 0.000 0.283 273 M C -0.133 176.398 176.300 0.387 0.000 1.165 273 M CA -0.116 55.370 55.300 0.310 0.000 0.976 273 M CB 0.321 33.118 32.600 0.329 0.000 1.428 273 M HN -0.060 nan 8.290 nan 0.000 0.495 274 D N 2.321 122.923 120.400 0.337 0.000 2.346 274 D HA -0.002 4.633 4.640 -0.009 0.000 0.260 274 D C 0.426 176.980 176.300 0.423 0.000 1.252 274 D CA 0.360 54.561 54.000 0.334 0.000 0.895 274 D CB 0.601 41.586 40.800 0.310 0.000 1.097 274 D HN 0.314 nan 8.370 nan 0.000 0.489 275 N N 4.601 123.419 118.700 0.196 0.000 2.230 275 N HA -0.045 4.689 4.740 -0.009 0.000 0.202 275 N C 0.965 176.495 175.510 0.034 0.000 1.119 275 N CA -0.082 52.947 53.050 -0.035 0.000 0.851 275 N CB 0.235 38.483 38.487 -0.399 0.000 0.990 275 N HN 0.330 nan 8.380 nan 0.000 0.497 276 I N 0.152 120.751 120.570 0.049 0.000 2.556 276 I HA 0.095 4.259 4.170 -0.009 0.000 0.251 276 I C 0.121 176.334 176.117 0.159 0.000 1.105 276 I CA 0.288 61.552 61.300 -0.060 0.000 1.436 276 I CB -0.665 37.021 38.000 -0.524 0.000 1.139 276 I HN 0.059 nan 8.210 nan 0.000 0.438 277 C N 3.660 123.100 119.300 0.235 0.000 2.301 277 C HA 0.437 4.891 4.460 -0.009 0.000 0.313 277 C C -2.309 172.903 174.990 0.370 0.000 1.121 277 C CA -1.270 57.999 59.018 0.417 0.000 1.507 277 C CB 0.392 28.388 27.740 0.428 0.000 1.975 277 C HN 0.113 nan 8.230 nan 0.000 0.425 278 P HA 0.187 nan 4.420 nan 0.000 0.271 278 P C -1.952 175.468 177.300 0.200 0.000 1.216 278 P CA -0.828 62.465 63.100 0.322 0.000 0.776 278 P CB 0.477 32.357 31.700 0.301 0.000 0.881 279 P HA -0.237 nan 4.420 nan 0.000 0.216 279 P C 1.415 178.854 177.300 0.232 0.000 1.150 279 P CA 1.937 65.119 63.100 0.136 0.000 0.843 279 P CB -0.382 31.297 31.700 -0.035 0.000 0.787 280 S N -1.180 114.572 115.700 0.087 0.000 2.399 280 S HA -0.176 4.289 4.470 -0.009 0.000 0.231 280 S C 1.953 176.797 174.600 0.406 0.000 1.022 280 S CA 1.972 60.260 58.200 0.146 0.000 0.983 280 S CB -2.125 60.992 63.200 -0.139 0.000 0.803 280 S HN 0.330 nan 8.310 nan 0.000 0.480 281 T N 0.518 115.249 114.554 0.295 0.000 2.812 281 T HA 0.033 4.377 4.350 -0.009 0.000 0.264 281 T C 1.818 176.691 174.700 0.289 0.000 1.042 281 T CA 1.048 63.335 62.100 0.312 0.000 1.140 281 T CB -1.002 67.977 68.868 0.186 0.000 0.870 281 T HN 0.233 nan 8.240 nan 0.000 0.445 282 V N 0.640 120.707 119.914 0.255 0.000 2.261 282 V HA -0.050 4.064 4.120 -0.009 0.000 0.246 282 V C 2.418 178.588 176.094 0.127 0.000 1.047 282 V CA 1.693 64.104 62.300 0.185 0.000 1.015 282 V CB -0.989 30.899 31.823 0.108 0.000 0.642 282 V HN 0.362 nan 8.190 nan 0.000 0.446 283 F N 0.686 120.724 119.950 0.147 0.000 2.171 283 F HA -0.119 4.402 4.527 -0.010 0.000 0.300 283 F C 2.416 178.317 175.800 0.168 0.000 1.090 283 F CA 1.318 59.405 58.000 0.146 0.000 1.293 283 F CB -0.786 38.289 39.000 0.125 0.000 1.013 283 F HN 0.075 nan 8.300 nan 0.000 0.486 284 A N 0.063 123.112 122.820 0.382 0.000 1.892 284 A HA -0.193 4.121 4.320 -0.009 0.000 0.218 284 A C 2.431 180.126 177.584 0.186 0.000 1.188 284 A CA 2.110 54.255 52.037 0.181 0.000 0.631 284 A CB -1.377 17.681 19.000 0.096 0.000 0.822 284 A HN 0.331 nan 8.150 nan 0.000 0.447 285 A N -1.654 121.276 122.820 0.184 0.000 1.877 285 A HA -0.091 4.223 4.320 -0.009 0.000 0.216 285 A C 2.187 179.826 177.584 0.092 0.000 1.186 285 A CA 1.715 53.870 52.037 0.196 0.000 0.620 285 A CB -0.905 18.261 19.000 0.277 0.000 0.822 285 A HN 0.758 nan 8.150 nan 0.000 0.443 286 Y N 1.558 121.694 120.300 -0.273 0.000 2.145 286 Y HA -0.236 4.308 4.550 -0.010 0.000 0.286 286 Y C 2.153 177.884 175.900 -0.282 0.000 1.145 286 Y CA 2.185 59.861 58.100 -0.706 0.000 1.148 286 Y CB -0.309 37.609 38.460 -0.903 0.000 0.981 286 Y HN 0.330 nan 8.280 nan 0.000 0.507 287 N N -0.783 117.813 118.700 -0.172 0.000 2.166 287 N HA -0.198 4.536 4.740 -0.009 0.000 0.186 287 N C 1.524 176.829 175.510 -0.342 0.000 1.019 287 N CA 1.613 54.508 53.050 -0.257 0.000 0.856 287 N CB -0.779 37.628 38.487 -0.133 0.000 0.993 287 N HN 0.451 nan 8.380 nan 0.000 0.426 288 Y N -0.278 119.932 120.300 -0.149 0.000 2.516 288 Y HA 0.009 4.553 4.550 -0.010 0.000 0.291 288 Y C 0.323 176.149 175.900 -0.123 0.000 1.131 288 Y CA -0.213 57.804 58.100 -0.137 0.000 1.281 288 Y CB -0.533 37.847 38.460 -0.133 0.000 1.013 288 Y HN 0.034 nan 8.280 nan 0.000 0.554 289 Y N 0.737 120.974 120.300 -0.105 0.000 2.729 289 Y HA 0.108 4.653 4.550 -0.010 0.000 0.331 289 Y C 1.183 177.029 175.900 -0.090 0.000 1.208 289 Y CA -0.247 57.809 58.100 -0.074 0.000 1.521 289 Y CB 0.743 39.121 38.460 -0.137 0.000 1.233 289 Y HN 0.083 nan 8.280 nan 0.000 0.539 290 A N 4.620 127.131 122.820 -0.514 0.000 2.267 290 A HA 0.330 4.644 4.320 -0.009 0.000 0.213 290 A C 1.124 178.595 177.584 -0.189 0.000 1.192 290 A CA 0.552 52.429 52.037 -0.266 0.000 0.851 290 A CB -0.537 18.334 19.000 -0.216 0.000 0.881 290 A HN 0.848 nan 8.150 nan 0.000 0.494 291 G N -0.196 108.478 108.800 -0.210 0.000 2.531 291 G HA2 0.528 4.483 3.960 -0.009 0.000 0.313 291 G HA3 0.528 4.483 3.960 -0.009 0.000 0.313 291 G C -3.057 171.995 174.900 0.254 0.000 1.238 291 G CA -1.802 43.355 45.100 0.095 0.000 0.994 291 G HN 0.035 nan 8.290 nan 0.000 0.493 292 P HA 0.216 nan 4.420 nan 0.000 0.268 292 P C -0.649 176.808 177.300 0.261 0.000 1.204 292 P CA 0.195 63.410 63.100 0.190 0.000 0.768 292 P CB 0.605 32.397 31.700 0.154 0.000 0.842 293 K N 0.931 121.458 120.400 0.212 0.000 2.551 293 K HA 0.657 4.971 4.320 -0.009 0.000 0.269 293 K C -1.204 175.550 176.600 0.257 0.000 0.949 293 K CA -0.951 55.469 56.287 0.222 0.000 0.849 293 K CB 2.345 34.903 32.500 0.096 0.000 1.411 293 K HN 0.295 nan 8.250 nan 0.000 0.432 294 E N 1.508 121.865 120.200 0.261 0.000 2.383 294 E HA 0.514 4.858 4.350 -0.009 0.000 0.275 294 E C -1.520 175.079 176.600 -0.002 0.000 0.918 294 E CA -1.019 55.480 56.400 0.165 0.000 0.764 294 E CB 3.019 32.769 29.700 0.083 0.000 1.252 294 E HN 0.536 nan 8.360 nan 0.000 0.449 295 I N 1.146 121.564 120.570 -0.253 0.000 2.533 295 I HA 0.383 4.547 4.170 -0.009 0.000 0.290 295 I C -1.235 174.687 176.117 -0.325 0.000 1.056 295 I CA -0.819 60.181 61.300 -0.500 0.000 1.057 295 I CB 1.043 38.285 38.000 -1.263 0.000 1.240 295 I HN 0.310 nan 8.210 nan 0.000 0.423 296 R N 7.786 128.123 120.500 -0.273 0.000 2.265 296 R HA 0.547 4.882 4.340 -0.009 0.000 0.319 296 R C -1.070 174.957 176.300 -0.456 0.000 1.006 296 R CA -0.562 55.342 56.100 -0.327 0.000 0.880 296 R CB 1.214 31.377 30.300 -0.228 0.000 1.077 296 R HN 0.565 nan 8.270 nan 0.000 0.454 297 I N 3.762 124.026 120.570 -0.511 0.000 2.354 297 I HA 0.247 4.411 4.170 -0.009 0.000 0.292 297 I C -0.632 175.154 176.117 -0.550 0.000 0.989 297 I CA -0.740 60.339 61.300 -0.369 0.000 1.188 297 I CB 0.959 38.866 38.000 -0.155 0.000 1.342 297 I HN 0.374 nan 8.210 nan 0.000 0.457 298 Y N 7.408 127.675 120.300 -0.054 0.000 2.575 298 Y HA 0.322 4.866 4.550 -0.010 0.000 0.326 298 Y C -1.851 174.009 175.900 -0.066 0.000 0.979 298 Y CA -2.222 55.850 58.100 -0.046 0.000 1.286 298 Y CB 0.669 39.107 38.460 -0.036 0.000 1.093 298 Y HN 0.456 nan 8.280 nan 0.000 0.501 299 P HA -0.104 nan 4.420 nan 0.000 0.223 299 P C 0.301 177.443 177.300 -0.263 0.000 1.151 299 P CA 1.484 64.439 63.100 -0.243 0.000 0.787 299 P CB 0.185 31.611 31.700 -0.457 0.000 0.788 300 Y N -1.522 118.915 120.300 0.227 0.000 2.467 300 Y HA 0.245 4.790 4.550 -0.009 0.000 0.250 300 Y C 0.457 176.449 175.900 0.154 0.000 1.155 300 Y CA -0.601 57.618 58.100 0.199 0.000 1.249 300 Y CB -0.789 37.732 38.460 0.101 0.000 1.146 300 Y HN -0.099 nan 8.280 nan 0.000 0.524 301 N N 0.452 119.286 118.700 0.222 0.000 2.498 301 N HA 0.169 4.903 4.740 -0.009 0.000 0.287 301 N C -0.330 175.270 175.510 0.149 0.000 1.097 301 N CA -0.439 52.701 53.050 0.150 0.000 0.973 301 N CB 0.773 39.308 38.487 0.080 0.000 1.153 301 N HN 0.195 nan 8.380 nan 0.000 0.472 302 N N -0.042 118.738 118.700 0.133 0.000 2.376 302 N HA 0.009 4.744 4.740 -0.009 0.000 0.279 302 N C 0.779 176.376 175.510 0.146 0.000 1.337 302 N CA -0.303 52.841 53.050 0.156 0.000 0.926 302 N CB -0.033 38.535 38.487 0.135 0.000 1.081 302 N HN 0.558 nan 8.380 nan 0.000 0.472 303 H N 0.378 119.478 119.070 0.049 0.000 2.521 303 H HA -0.033 4.517 4.556 -0.009 0.000 0.286 303 H C 1.380 176.700 175.328 -0.013 0.000 1.034 303 H CA 1.060 57.124 56.048 0.027 0.000 1.278 303 H CB -0.053 29.715 29.762 0.009 0.000 1.386 303 H HN 0.536 nan 8.280 nan 0.000 0.567 304 E N 0.465 120.596 120.200 -0.114 0.000 2.333 304 E HA -0.057 4.288 4.350 -0.009 0.000 0.198 304 E C 1.442 177.912 176.600 -0.217 0.000 1.007 304 E CA 0.806 57.099 56.400 -0.178 0.000 0.845 304 E CB -0.706 28.934 29.700 -0.099 0.000 0.766 304 E HN 0.535 nan 8.360 nan 0.000 0.507 305 G N 0.657 109.350 108.800 -0.179 0.000 2.596 305 G HA2 -0.378 3.577 3.960 -0.009 0.000 0.295 305 G HA3 -0.378 3.577 3.960 -0.009 0.000 0.295 305 G C 0.959 175.565 174.900 -0.490 0.000 1.240 305 G CA 0.856 45.831 45.100 -0.210 0.000 0.985 305 G HN 0.613 nan 8.290 nan 0.000 0.555 306 G N 0.581 108.853 108.800 -0.880 0.000 2.813 306 G HA2 0.482 4.436 3.960 -0.009 0.000 0.209 306 G HA3 0.482 4.436 3.960 -0.009 0.000 0.209 306 G C 1.887 176.505 174.900 -0.470 0.000 1.150 306 G CA 1.527 45.790 45.100 -1.394 0.000 0.785 306 G HN 2.492 nan 8.290 nan 0.000 0.535 307 G N 0.643 109.263 108.800 -0.300 0.000 2.652 307 G HA2 -0.383 3.572 3.960 -0.009 0.000 0.318 307 G HA3 -0.383 3.572 3.960 -0.009 0.000 0.318 307 G C 1.506 176.330 174.900 -0.125 0.000 1.295 307 G CA 0.848 45.849 45.100 -0.166 0.000 0.999 307 G HN 0.483 nan 8.290 nan 0.000 0.548 308 S N 0.072 115.730 115.700 -0.071 0.000 2.419 308 S HA 0.021 4.486 4.470 -0.009 0.000 0.233 308 S C 2.074 176.618 174.600 -0.094 0.000 1.016 308 S CA 2.028 60.158 58.200 -0.116 0.000 0.974 308 S CB -0.312 62.814 63.200 -0.124 0.000 0.786 308 S HN 0.427 nan 8.310 nan 0.000 0.492 309 F N 1.769 121.662 119.950 -0.096 0.000 2.134 309 F HA -0.139 4.382 4.527 -0.009 0.000 0.299 309 F C 2.683 178.490 175.800 0.012 0.000 1.097 309 F CA 1.345 59.334 58.000 -0.018 0.000 1.264 309 F CB -0.607 38.406 39.000 0.022 0.000 1.001 309 F HN 0.158 nan 8.300 nan 0.000 0.479 310 Q N 0.627 120.500 119.800 0.122 0.000 2.167 310 Q HA -0.091 4.243 4.340 -0.009 0.000 0.202 310 Q C 2.107 178.133 176.000 0.044 0.000 0.970 310 Q CA 1.594 57.463 55.803 0.110 0.000 0.855 310 Q CB -0.499 28.245 28.738 0.010 0.000 0.911 310 Q HN 0.319 nan 8.270 nan 0.000 0.438 311 A N -0.501 122.276 122.820 -0.072 0.000 1.883 311 A HA -0.164 4.150 4.320 -0.009 0.000 0.217 311 A C 2.276 179.893 177.584 0.056 0.000 1.186 311 A CA 1.767 53.698 52.037 -0.177 0.000 0.624 311 A CB -1.027 17.692 19.000 -0.468 0.000 0.822 311 A HN 0.270 nan 8.150 nan 0.000 0.444 312 V N 0.459 120.410 119.914 0.061 0.000 2.287 312 V HA -0.257 3.857 4.120 -0.009 0.000 0.248 312 V C 2.585 178.767 176.094 0.147 0.000 1.053 312 V CA 2.263 64.621 62.300 0.097 0.000 1.027 312 V CB -0.765 31.072 31.823 0.024 0.000 0.646 312 V HN 0.546 nan 8.190 nan 0.000 0.447 313 E N -0.203 120.091 120.200 0.156 0.000 2.118 313 E HA -0.255 4.089 4.350 -0.009 0.000 0.195 313 E C 2.238 178.969 176.600 0.219 0.000 0.992 313 E CA 1.344 57.851 56.400 0.178 0.000 0.804 313 E CB -0.247 29.554 29.700 0.167 0.000 0.741 313 E HN 0.707 nan 8.360 nan 0.000 0.458 314 Q N 0.116 120.053 119.800 0.228 0.000 2.083 314 Q HA -0.069 4.265 4.340 -0.009 0.000 0.198 314 Q C 2.406 178.678 176.000 0.452 0.000 0.969 314 Q CA 1.117 57.119 55.803 0.331 0.000 0.838 314 Q CB 0.046 29.016 28.738 0.387 0.000 0.900 314 Q HN 0.085 nan 8.270 nan 0.000 0.436 315 V N 1.407 121.567 119.914 0.409 0.000 2.343 315 V HA -0.288 3.826 4.120 -0.009 0.000 0.247 315 V C 2.020 178.296 176.094 0.302 0.000 1.051 315 V CA 1.837 64.368 62.300 0.385 0.000 1.036 315 V CB -0.473 31.496 31.823 0.243 0.000 0.654 315 V HN 0.295 nan 8.190 nan 0.000 0.451 316 K N -0.693 119.854 120.400 0.245 0.000 2.057 316 K HA -0.173 4.141 4.320 -0.009 0.000 0.207 316 K C 2.116 178.838 176.600 0.203 0.000 1.049 316 K CA 1.798 58.202 56.287 0.195 0.000 0.931 316 K CB -0.384 32.215 32.500 0.166 0.000 0.714 316 K HN 0.443 nan 8.250 nan 0.000 0.440 317 F N 1.952 121.959 119.950 0.095 0.000 2.095 317 F HA -0.212 4.310 4.527 -0.009 0.000 0.298 317 F C 1.766 177.560 175.800 -0.010 0.000 1.104 317 F CA 1.477 59.503 58.000 0.044 0.000 1.232 317 F CB -0.185 38.842 39.000 0.045 0.000 0.987 317 F HN -0.107 nan 8.300 nan 0.000 0.475 318 L N 0.007 121.257 121.223 0.044 0.000 2.109 318 L HA -0.150 4.184 4.340 -0.009 0.000 0.207 318 L C 2.541 179.353 176.870 -0.097 0.000 1.086 318 L CA 1.361 56.091 54.840 -0.183 0.000 0.760 318 L CB -0.760 41.371 42.059 0.120 0.000 0.910 318 L HN 0.097 nan 8.230 nan 0.000 0.437 319 K N 1.020 121.492 120.400 0.120 0.000 2.001 319 K HA -0.297 4.017 4.320 -0.009 0.000 0.214 319 K C 2.255 178.869 176.600 0.024 0.000 1.050 319 K CA 2.020 58.387 56.287 0.134 0.000 0.934 319 K CB -0.084 32.506 32.500 0.149 0.000 0.718 319 K HN 0.081 nan 8.250 nan 0.000 0.443 320 K N 0.457 120.830 120.400 -0.044 0.000 2.057 320 K HA -0.177 4.137 4.320 -0.009 0.000 0.207 320 K C 2.224 178.721 176.600 -0.171 0.000 1.049 320 K CA 1.340 57.579 56.287 -0.081 0.000 0.931 320 K CB -0.195 32.261 32.500 -0.074 0.000 0.714 320 K HN 0.176 nan 8.250 nan 0.000 0.440 321 L N 0.492 121.483 121.223 -0.386 0.000 2.046 321 L HA -0.094 4.241 4.340 -0.009 0.000 0.208 321 L C 1.448 178.154 176.870 -0.273 0.000 1.077 321 L CA 1.747 56.288 54.840 -0.498 0.000 0.747 321 L CB -0.409 41.092 42.059 -0.930 0.000 0.896 321 L HN 0.124 nan 8.230 nan 0.000 0.432 322 F N -0.364 119.546 119.950 -0.066 0.000 2.732 322 F HA 0.180 4.701 4.527 -0.009 0.000 0.303 322 F C 2.071 177.857 175.800 -0.023 0.000 1.110 322 F CA 0.037 58.019 58.000 -0.031 0.000 1.355 322 F CB -0.528 38.468 39.000 -0.007 0.000 1.081 322 F HN 0.242 nan 8.300 nan 0.000 0.565 323 E N 0.276 120.547 120.200 0.119 0.000 2.216 323 E HA 0.074 4.419 4.350 -0.009 0.000 0.192 323 E C 1.585 178.212 176.600 0.045 0.000 0.973 323 E CA 0.517 56.959 56.400 0.069 0.000 0.851 323 E CB 0.163 29.890 29.700 0.044 0.000 0.804 323 E HN 0.303 nan 8.360 nan 0.000 0.477 324 K N 0.000 120.414 120.400 0.023 0.000 2.780 324 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 324 K CA 0.000 56.291 56.287 0.006 0.000 0.838 324 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543