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 2eez_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVIGVPKEIK TLENRVALTP GGVESLVRRG HTVLVERGAG EGSGLSDAEY DATA SEQUENCE ARAGAELVGR EEAWGAEMVV KVKEPLPEEY GFLREGLILF TYLHLAADRG DATA SEQUENCE LTEAMLRSGV TGIAYETVQL PDGTLPLLVP MSEVAGRMAP QVGAQFLEKP DATA SEQUENCE KGGRGVLLGG VPGVAPASVV ILGGGTVGTN AAKIALGMGA QVTILDVNHK DATA SEQUENCE RLQYLDDVFG GRVITLTATE ANIKKSVQHA DLLIGAVLXX XXXXXKLVTR DATA SEQUENCE DMLSLMKEGA VIVDVAXXXX XXXXXXXXXX XXXXXYVVDG VVHYGVANMP DATA SEQUENCE GAVPRTSTFA LTNQTLPYVL KLAEKGLDAL LEDAALLKGL NTHKGRLTHP DATA SEQUENCE GVAEAFGLPY TPPEEALRG 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 0.000 176.390 176.300 0.149 0.000 1.140 1 M CA 0.000 55.423 55.300 0.206 0.000 0.988 1 M CB 0.000 32.712 32.600 0.186 0.000 1.302 2 V N 5.427 125.386 119.914 0.076 0.000 2.353 2 V HA 0.415 4.535 4.120 -0.000 0.000 0.264 2 V C -0.131 175.975 176.094 0.020 0.000 1.049 2 V CA -0.096 62.232 62.300 0.046 0.000 0.896 2 V CB 0.695 32.537 31.823 0.031 0.000 1.025 2 V HN 0.591 nan 8.190 nan 0.000 0.475 3 I N 4.107 124.680 120.570 0.006 0.000 2.392 3 I HA 0.653 4.823 4.170 -0.000 0.000 0.295 3 I C 0.822 176.899 176.117 -0.067 0.000 0.985 3 I CA -0.199 61.082 61.300 -0.032 0.000 1.221 3 I CB 1.796 39.774 38.000 -0.038 0.000 1.366 3 I HN 0.644 nan 8.210 nan 0.000 0.467 4 G N 4.331 113.062 108.800 -0.116 0.000 2.448 4 G HA2 0.622 4.582 3.960 -0.000 0.000 0.324 4 G HA3 0.622 4.582 3.960 -0.000 0.000 0.324 4 G C -1.099 173.649 174.900 -0.253 0.000 1.203 4 G CA -0.369 44.618 45.100 -0.188 0.000 0.954 4 G HN 0.352 nan 8.290 nan 0.000 0.480 5 V N 3.209 122.957 119.914 -0.276 0.000 2.380 5 V HA 0.272 4.391 4.120 -0.000 0.000 0.268 5 V C -2.257 173.641 176.094 -0.328 0.000 1.008 5 V CA -1.307 60.819 62.300 -0.290 0.000 0.823 5 V CB 1.199 32.869 31.823 -0.256 0.000 1.053 5 V HN 0.547 nan 8.190 nan 0.000 0.446 6 P HA 0.209 nan 4.420 nan 0.000 0.272 6 P C -0.440 176.741 177.300 -0.198 0.000 1.240 6 P CA -0.432 62.445 63.100 -0.371 0.000 0.791 6 P CB 0.853 32.190 31.700 -0.604 0.000 0.978 7 K N 1.522 121.861 120.400 -0.102 0.000 2.205 7 K HA 0.107 4.427 4.320 -0.000 0.000 0.279 7 K C -0.114 176.490 176.600 0.006 0.000 1.027 7 K CA -0.405 55.852 56.287 -0.050 0.000 0.932 7 K CB 0.406 32.892 32.500 -0.023 0.000 1.032 7 K HN 0.329 nan 8.250 nan 0.000 0.466 8 E N 4.365 124.574 120.200 0.014 0.000 2.351 8 E HA -0.031 4.319 4.350 -0.000 0.000 0.266 8 E C 0.864 177.505 176.600 0.068 0.000 1.031 8 E CA 0.237 56.670 56.400 0.054 0.000 0.911 8 E CB 0.506 30.238 29.700 0.053 0.000 0.986 8 E HN 0.624 nan 8.360 nan 0.000 0.446 9 I N 0.262 120.889 120.570 0.095 0.000 3.462 9 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 9 I C 1.051 177.214 176.117 0.077 0.000 1.236 9 I CA -0.298 61.054 61.300 0.087 0.000 1.418 9 I CB 0.151 38.215 38.000 0.106 0.000 1.102 9 I HN 0.096 nan 8.210 nan 0.000 0.441 10 K N 3.984 124.436 120.400 0.086 0.000 2.491 10 K HA 0.005 4.325 4.320 -0.000 0.000 0.279 10 K C 0.329 176.966 176.600 0.061 0.000 1.026 10 K CA 0.438 56.770 56.287 0.075 0.000 1.070 10 K CB 0.339 32.891 32.500 0.088 0.000 0.887 10 K HN 0.450 nan 8.250 nan 0.000 0.481 11 T N 2.220 116.803 114.554 0.049 0.000 2.934 11 T HA 0.063 4.413 4.350 -0.000 0.000 0.306 11 T C 1.118 175.845 174.700 0.044 0.000 1.042 11 T CA 0.120 62.246 62.100 0.042 0.000 1.145 11 T CB 0.162 69.050 68.868 0.033 0.000 0.982 11 T HN 0.810 nan 8.240 nan 0.000 0.544 12 L N -2.368 118.882 121.223 0.045 0.000 5.174 12 L HA -0.151 4.189 4.340 -0.000 0.000 0.420 12 L C 0.629 177.531 176.870 0.053 0.000 0.973 12 L CA 1.142 56.011 54.840 0.047 0.000 1.381 12 L CB -1.592 40.495 42.059 0.046 0.000 1.819 12 L HN 0.779 nan 8.230 nan 0.000 0.645 13 E N 1.634 121.868 120.200 0.057 0.000 2.166 13 E HA 0.148 4.498 4.350 -0.000 0.000 0.279 13 E C 0.579 177.214 176.600 0.059 0.000 1.095 13 E CA 0.442 56.880 56.400 0.064 0.000 0.888 13 E CB 0.256 30.000 29.700 0.074 0.000 1.041 13 E HN 0.308 nan 8.360 nan 0.000 0.414 14 N N 3.539 122.275 118.700 0.059 0.000 2.205 14 N HA 0.126 4.866 4.740 -0.000 0.000 0.201 14 N C -0.180 175.361 175.510 0.051 0.000 1.128 14 N CA -0.313 52.769 53.050 0.054 0.000 0.867 14 N CB 0.532 39.052 38.487 0.055 0.000 0.996 14 N HN 0.201 nan 8.380 nan 0.000 0.503 15 R N 0.571 121.103 120.500 0.053 0.000 2.583 15 R HA 0.491 4.831 4.340 -0.000 0.000 0.268 15 R C -0.684 175.630 176.300 0.024 0.000 1.101 15 R CA -0.358 55.767 56.100 0.041 0.000 1.180 15 R CB 1.476 31.811 30.300 0.057 0.000 1.128 15 R HN -0.167 nan 8.270 nan 0.000 0.568 16 V N 0.282 120.193 119.914 -0.005 0.000 2.888 16 V HA 0.388 4.507 4.120 -0.000 0.000 0.309 16 V C 0.265 176.329 176.094 -0.050 0.000 1.114 16 V CA -0.275 62.012 62.300 -0.022 0.000 0.940 16 V CB 1.928 33.748 31.823 -0.006 0.000 1.021 16 V HN 0.914 nan 8.190 nan 0.000 0.426 17 A N 5.507 128.294 122.820 -0.055 0.000 2.172 17 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 17 A C 0.290 177.827 177.584 -0.078 0.000 1.154 17 A CA 1.206 53.204 52.037 -0.065 0.000 0.701 17 A CB -0.257 18.712 19.000 -0.051 0.000 0.789 17 A HN 0.831 nan 8.150 nan 0.000 0.465 18 L N -0.569 120.619 121.223 -0.058 0.000 2.482 18 L HA 0.421 4.760 4.340 -0.000 0.000 0.263 18 L C 0.112 177.023 176.870 0.069 0.000 0.957 18 L CA 0.106 54.934 54.840 -0.020 0.000 0.836 18 L CB 2.151 44.206 42.059 -0.007 0.000 1.324 18 L HN 0.230 nan 8.230 nan 0.000 0.406 19 T N 0.722 115.268 114.554 -0.013 0.000 2.912 19 T HA 0.545 4.894 4.350 -0.000 0.000 0.280 19 T C -2.226 172.460 174.700 -0.024 0.000 0.989 19 T CA -1.807 60.243 62.100 -0.083 0.000 0.995 19 T CB 1.415 70.093 68.868 -0.317 0.000 1.077 19 T HN 0.402 nan 8.240 nan 0.000 0.531 20 P HA 0.025 nan 4.420 nan 0.000 0.216 20 P C 1.835 179.090 177.300 -0.075 0.000 1.150 20 P CA 1.226 64.139 63.100 -0.311 0.000 0.837 20 P CB -0.420 30.985 31.700 -0.493 0.000 0.786 21 G N -0.326 108.446 108.800 -0.047 0.000 2.440 21 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 21 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 21 G C 1.770 176.681 174.900 0.017 0.000 1.154 21 G CA 0.990 46.096 45.100 0.010 0.000 0.767 21 G HN 0.361 nan 8.290 nan 0.000 0.552 22 G N 0.163 108.969 108.800 0.010 0.000 2.408 22 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.217 22 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.217 22 G C 1.756 176.676 174.900 0.033 0.000 1.150 22 G CA 1.022 46.132 45.100 0.015 0.000 0.776 22 G HN 0.311 nan 8.290 nan 0.000 0.542 23 V N 0.586 120.536 119.914 0.061 0.000 2.295 23 V HA -0.190 3.929 4.120 -0.000 0.000 0.246 23 V C 2.599 178.730 176.094 0.062 0.000 1.049 23 V CA 2.320 64.668 62.300 0.081 0.000 1.024 23 V CB -0.363 31.555 31.823 0.158 0.000 0.648 23 V HN 0.546 nan 8.190 nan 0.000 0.447 24 E N -0.088 120.141 120.200 0.047 0.000 2.085 24 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 24 E C 2.351 178.976 176.600 0.042 0.000 0.994 24 E CA 1.641 58.064 56.400 0.039 0.000 0.801 24 E CB -0.125 29.590 29.700 0.024 0.000 0.743 24 E HN 0.573 nan 8.360 nan 0.000 0.453 25 S N 0.200 115.923 115.700 0.038 0.000 2.382 25 S HA -0.129 4.340 4.470 -0.000 0.000 0.228 25 S C 1.671 176.309 174.600 0.063 0.000 1.027 25 S CA 0.579 58.803 58.200 0.040 0.000 0.991 25 S CB -0.090 63.126 63.200 0.027 0.000 0.823 25 S HN 0.193 nan 8.310 nan 0.000 0.469 26 L N 1.171 122.433 121.223 0.064 0.000 2.007 26 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 26 L C 2.443 179.415 176.870 0.170 0.000 1.073 26 L CA 1.397 56.300 54.840 0.105 0.000 0.744 26 L CB -1.605 40.478 42.059 0.041 0.000 0.898 26 L HN 0.162 nan 8.230 nan 0.000 0.435 27 V N -0.068 119.910 119.914 0.107 0.000 2.380 27 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 27 V C 2.728 178.860 176.094 0.063 0.000 1.063 27 V CA 1.856 64.207 62.300 0.084 0.000 1.055 27 V CB -0.755 31.104 31.823 0.060 0.000 0.657 27 V HN 0.454 nan 8.190 nan 0.000 0.455 28 R N 0.178 120.714 120.500 0.060 0.000 2.159 28 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 28 R C 2.193 178.516 176.300 0.039 0.000 1.131 28 R CA 1.428 57.553 56.100 0.042 0.000 0.982 28 R CB -0.130 30.192 30.300 0.038 0.000 0.868 28 R HN 0.416 nan 8.270 nan 0.000 0.453 29 R N -1.301 119.244 120.500 0.074 0.000 2.334 29 R HA 0.146 4.486 4.340 -0.000 0.000 0.220 29 R C 0.563 176.818 176.300 -0.075 0.000 0.917 29 R CA 0.551 56.684 56.100 0.056 0.000 1.073 29 R CB 0.866 31.272 30.300 0.177 0.000 1.056 29 R HN 0.506 nan 8.270 nan 0.000 0.506 30 G N 0.426 109.183 108.800 -0.070 0.000 2.176 30 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 30 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 30 G C -0.195 174.570 174.900 -0.225 0.000 0.986 30 G CA -0.154 44.851 45.100 -0.158 0.000 0.643 30 G HN 0.434 nan 8.290 nan 0.000 0.522 31 H N 0.049 119.123 119.070 0.008 0.000 2.509 31 H HA 0.695 5.251 4.556 -0.000 0.000 0.359 31 H C 0.653 175.986 175.328 0.007 0.000 1.253 31 H CA 0.663 56.716 56.048 0.007 0.000 1.373 31 H CB 1.437 31.204 29.762 0.009 0.000 1.555 31 H HN 0.263 nan 8.280 nan 0.000 0.586 32 T N 0.291 114.929 114.554 0.140 0.000 2.824 32 T HA 0.532 4.881 4.350 -0.000 0.000 0.282 32 T C -1.247 173.487 174.700 0.056 0.000 0.993 32 T CA -0.817 61.326 62.100 0.072 0.000 0.967 32 T CB 0.335 69.228 68.868 0.041 0.000 0.960 32 T HN 0.310 nan 8.240 nan 0.000 0.441 33 V N 5.641 125.576 119.914 0.035 0.000 2.409 33 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 33 V C -0.814 175.266 176.094 -0.023 0.000 1.020 33 V CA -0.998 61.303 62.300 0.003 0.000 0.848 33 V CB 1.277 33.106 31.823 0.010 0.000 0.990 33 V HN 0.747 nan 8.190 nan 0.000 0.430 34 L N 5.974 127.164 121.223 -0.055 0.000 2.265 34 L HA 0.517 4.856 4.340 -0.000 0.000 0.289 34 L C -0.052 176.737 176.870 -0.135 0.000 1.033 34 L CA -0.218 54.577 54.840 -0.075 0.000 0.814 34 L CB 1.380 43.398 42.059 -0.067 0.000 1.203 34 L HN 0.416 nan 8.230 nan 0.000 0.423 35 V N 3.134 122.954 119.914 -0.158 0.000 2.357 35 V HA 0.282 4.401 4.120 -0.000 0.000 0.284 35 V C 0.507 176.469 176.094 -0.220 0.000 1.018 35 V CA -0.939 61.202 62.300 -0.266 0.000 0.841 35 V CB 1.495 33.057 31.823 -0.436 0.000 0.991 35 V HN 0.723 nan 8.190 nan 0.000 0.437 36 E N 5.039 125.113 120.200 -0.210 0.000 2.414 36 E HA 0.085 4.434 4.350 -0.000 0.000 0.263 36 E C 0.104 176.627 176.600 -0.129 0.000 1.000 36 E CA -0.466 55.849 56.400 -0.141 0.000 0.914 36 E CB 0.534 30.158 29.700 -0.126 0.000 0.948 36 E HN 0.501 nan 8.360 nan 0.000 0.444 37 R N 2.222 122.679 120.500 -0.072 0.000 2.583 37 R HA 0.026 4.365 4.340 -0.000 0.000 0.274 37 R C 1.070 177.350 176.300 -0.033 0.000 0.998 37 R CA 0.898 56.972 56.100 -0.043 0.000 1.081 37 R CB 0.091 30.383 30.300 -0.012 0.000 0.940 37 R HN 0.929 nan 8.270 nan 0.000 0.413 38 G N 1.465 110.256 108.800 -0.015 0.000 2.184 38 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.264 38 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.264 38 G C 0.958 175.852 174.900 -0.010 0.000 0.975 38 G CA 0.425 45.528 45.100 0.006 0.000 0.642 38 G HN 0.752 nan 8.290 nan 0.000 0.536 39 A N -0.098 122.680 122.820 -0.070 0.000 2.070 39 A HA 0.373 4.693 4.320 -0.000 0.000 0.220 39 A C 2.452 180.016 177.584 -0.033 0.000 1.159 39 A CA 2.210 54.192 52.037 -0.092 0.000 0.656 39 A CB -0.388 18.490 19.000 -0.202 0.000 0.800 39 A HN 1.627 nan 8.150 nan 0.000 0.453 40 G N -1.485 107.344 108.800 0.047 0.000 3.062 40 G HA2 0.179 4.138 3.960 -0.000 0.000 0.228 40 G HA3 0.179 4.138 3.960 -0.000 0.000 0.228 40 G C 1.012 175.990 174.900 0.130 0.000 1.094 40 G CA 0.467 45.670 45.100 0.172 0.000 0.782 40 G HN 0.559 nan 8.290 nan 0.000 0.541 41 E N 0.721 120.978 120.200 0.095 0.000 2.130 41 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 41 E C 2.596 179.234 176.600 0.064 0.000 0.998 41 E CA 0.852 57.297 56.400 0.075 0.000 0.806 41 E CB -0.144 29.590 29.700 0.057 0.000 0.738 41 E HN 0.372 nan 8.360 nan 0.000 0.459 42 G N 0.238 109.073 108.800 0.058 0.000 2.479 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 42 G C 1.385 176.321 174.900 0.060 0.000 1.115 42 G CA 0.772 45.904 45.100 0.054 0.000 0.757 42 G HN 0.137 nan 8.290 nan 0.000 0.560 43 S N -0.563 115.177 115.700 0.067 0.000 2.663 43 S HA 0.422 4.892 4.470 -0.000 0.000 0.243 43 S C 1.465 176.120 174.600 0.092 0.000 1.009 43 S CA 0.397 58.644 58.200 0.077 0.000 0.988 43 S CB 0.561 63.797 63.200 0.059 0.000 0.896 43 S HN 1.094 nan 8.310 nan 0.000 0.502 44 G N 1.851 110.698 108.800 0.078 0.000 2.148 44 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 44 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 44 G C -0.046 174.893 174.900 0.065 0.000 0.981 44 G CA -0.085 45.057 45.100 0.071 0.000 0.670 44 G HN 0.508 nan 8.290 nan 0.000 0.528 45 L N 2.594 123.862 121.223 0.074 0.000 2.315 45 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 45 L C 1.235 178.174 176.870 0.116 0.000 1.088 45 L CA -0.133 54.727 54.840 0.033 0.000 0.899 45 L CB 0.928 42.994 42.059 0.011 0.000 1.277 45 L HN 0.380 nan 8.230 nan 0.000 0.431 46 S N -0.340 115.399 115.700 0.064 0.000 2.600 46 S HA 0.099 4.569 4.470 -0.000 0.000 0.265 46 S C 0.725 175.441 174.600 0.193 0.000 1.325 46 S CA -0.684 57.580 58.200 0.107 0.000 1.002 46 S CB 1.277 64.512 63.200 0.057 0.000 0.921 46 S HN 0.506 nan 8.310 nan 0.000 0.554 47 D N 1.447 121.954 120.400 0.178 0.000 2.178 47 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 47 D C 2.204 178.596 176.300 0.153 0.000 0.980 47 D CA 1.671 55.788 54.000 0.195 0.000 0.842 47 D CB -0.896 39.963 40.800 0.098 0.000 0.948 47 D HN 0.705 nan 8.370 nan 0.000 0.472 48 A N 1.130 124.003 122.820 0.088 0.000 1.908 48 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 48 A C 2.081 179.687 177.584 0.036 0.000 1.181 48 A CA 1.669 53.738 52.037 0.054 0.000 0.627 48 A CB -0.559 18.460 19.000 0.033 0.000 0.818 48 A HN 0.238 nan 8.150 nan 0.000 0.445 49 E N -1.387 118.812 120.200 -0.003 0.000 2.051 49 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 49 E C 1.830 178.378 176.600 -0.087 0.000 0.991 49 E CA 1.518 57.867 56.400 -0.085 0.000 0.799 49 E CB -0.364 29.220 29.700 -0.192 0.000 0.748 49 E HN 0.772 nan 8.360 nan 0.000 0.449 50 Y N 0.630 120.933 120.300 0.004 0.000 2.315 50 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 50 Y C 2.264 178.165 175.900 0.001 0.000 1.154 50 Y CA 1.005 59.103 58.100 -0.002 0.000 1.229 50 Y CB -0.424 38.029 38.460 -0.011 0.000 0.980 50 Y HN 0.076 nan 8.280 nan 0.000 0.540 51 A N 0.323 123.227 122.820 0.141 0.000 1.872 51 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 51 A C 2.257 179.873 177.584 0.054 0.000 1.187 51 A CA 1.295 53.383 52.037 0.085 0.000 0.614 51 A CB -0.437 18.601 19.000 0.064 0.000 0.826 51 A HN 0.380 nan 8.150 nan 0.000 0.442 52 R N -0.195 120.325 120.500 0.034 0.000 2.148 52 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 52 R C 2.055 178.366 176.300 0.019 0.000 1.103 52 R CA 0.966 57.077 56.100 0.019 0.000 0.983 52 R CB -0.406 29.896 30.300 0.004 0.000 0.874 52 R HN 0.469 nan 8.270 nan 0.000 0.451 53 A N 0.336 123.170 122.820 0.023 0.000 2.209 53 A HA 0.162 4.482 4.320 -0.000 0.000 0.212 53 A C 1.577 179.189 177.584 0.047 0.000 1.158 53 A CA 0.984 53.037 52.037 0.027 0.000 0.742 53 A CB -0.160 18.851 19.000 0.018 0.000 0.790 53 A HN 0.478 nan 8.150 nan 0.000 0.472 54 G N -2.362 106.469 108.800 0.052 0.000 2.176 54 G HA2 0.103 4.063 3.960 -0.000 0.000 0.232 54 G HA3 0.103 4.063 3.960 -0.000 0.000 0.232 54 G C 0.552 175.486 174.900 0.057 0.000 0.986 54 G CA 0.345 45.474 45.100 0.048 0.000 0.643 54 G HN 1.508 nan 8.290 nan 0.000 0.522 55 A N -0.181 122.688 122.820 0.080 0.000 2.310 55 A HA 0.654 4.974 4.320 -0.000 0.000 0.260 55 A C 0.320 177.929 177.584 0.042 0.000 1.112 55 A CA 0.382 52.459 52.037 0.068 0.000 0.804 55 A CB 0.348 19.410 19.000 0.102 0.000 1.081 55 A HN 0.438 nan 8.150 nan 0.000 0.499 56 E N 0.021 120.230 120.200 0.014 0.000 2.165 56 E HA 0.391 4.741 4.350 -0.000 0.000 0.266 56 E C -1.307 175.283 176.600 -0.016 0.000 0.889 56 E CA -0.305 56.098 56.400 0.005 0.000 0.756 56 E CB 1.400 31.101 29.700 0.002 0.000 1.131 56 E HN 0.518 nan 8.360 nan 0.000 0.411 57 L N 4.776 125.995 121.223 -0.006 0.000 2.407 57 L HA 0.178 4.518 4.340 -0.000 0.000 0.282 57 L C 0.291 177.148 176.870 -0.022 0.000 1.110 57 L CA -0.325 54.502 54.840 -0.021 0.000 0.863 57 L CB -0.282 41.779 42.059 0.003 0.000 1.207 57 L HN 0.315 nan 8.230 nan 0.000 0.454 58 V N 0.713 120.602 119.914 -0.041 0.000 3.184 58 V HA 0.931 5.051 4.120 -0.000 0.000 0.308 58 V C 0.409 176.487 176.094 -0.027 0.000 1.243 58 V CA -0.497 61.786 62.300 -0.028 0.000 1.058 58 V CB 1.271 33.075 31.823 -0.032 0.000 1.183 58 V HN 0.572 nan 8.190 nan 0.000 0.471 59 G N -1.025 107.770 108.800 -0.010 0.000 2.557 59 G HA2 0.407 4.366 3.960 -0.000 0.000 0.302 59 G HA3 0.407 4.366 3.960 -0.000 0.000 0.302 59 G C 0.370 175.270 174.900 -0.001 0.000 1.311 59 G CA -0.520 44.581 45.100 0.003 0.000 1.030 59 G HN 0.822 nan 8.290 nan 0.000 0.509 60 R N -0.281 120.234 120.500 0.025 0.000 2.088 60 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 60 R C 2.401 178.724 176.300 0.038 0.000 1.136 60 R CA 2.133 58.254 56.100 0.035 0.000 0.926 60 R CB -0.615 29.734 30.300 0.082 0.000 0.837 60 R HN 0.588 nan 8.270 nan 0.000 0.429 61 E N 0.541 120.792 120.200 0.085 0.000 2.110 61 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 61 E C 1.945 178.614 176.600 0.115 0.000 0.988 61 E CA 1.223 57.709 56.400 0.144 0.000 0.804 61 E CB -0.173 29.674 29.700 0.246 0.000 0.745 61 E HN 0.457 nan 8.360 nan 0.000 0.458 62 E N -0.012 120.228 120.200 0.067 0.000 2.085 62 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 62 E C 2.027 178.630 176.600 0.004 0.000 0.994 62 E CA 0.990 57.414 56.400 0.041 0.000 0.801 62 E CB -0.135 29.576 29.700 0.019 0.000 0.743 62 E HN 0.285 nan 8.360 nan 0.000 0.453 63 A N 0.314 123.102 122.820 -0.054 0.000 1.908 63 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 63 A C 1.612 179.068 177.584 -0.215 0.000 1.181 63 A CA 1.317 53.254 52.037 -0.167 0.000 0.627 63 A CB -1.063 17.781 19.000 -0.260 0.000 0.818 63 A HN 0.414 nan 8.150 nan 0.000 0.445 64 W N -0.231 120.937 121.300 -0.221 0.000 2.825 64 W HA 0.206 4.866 4.660 -0.000 0.000 0.243 64 W C 2.107 178.598 176.519 -0.047 0.000 1.293 64 W CA 0.491 57.715 57.345 -0.201 0.000 1.403 64 W CB -0.082 29.092 29.460 -0.476 0.000 1.134 64 W HN 0.386 nan 8.180 nan 0.000 0.666 65 G N 0.120 109.004 108.800 0.140 0.000 2.920 65 G HA2 0.222 4.181 3.960 -0.000 0.000 0.208 65 G HA3 0.222 4.181 3.960 -0.000 0.000 0.208 65 G C 0.679 175.623 174.900 0.072 0.000 1.159 65 G CA 0.239 45.411 45.100 0.121 0.000 0.784 65 G HN 0.159 nan 8.290 nan 0.000 0.535 66 A N 0.087 122.926 122.820 0.032 0.000 2.313 66 A HA 0.500 4.820 4.320 -0.000 0.000 0.261 66 A C 1.143 178.745 177.584 0.030 0.000 1.090 66 A CA -0.127 51.917 52.037 0.011 0.000 0.807 66 A CB 0.633 19.611 19.000 -0.037 0.000 1.055 66 A HN 0.319 nan 8.150 nan 0.000 0.492 67 E N -0.354 119.862 120.200 0.027 0.000 2.072 67 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 67 E C 0.531 177.145 176.600 0.023 0.000 0.985 67 E CA 1.143 57.562 56.400 0.033 0.000 0.801 67 E CB 0.043 29.762 29.700 0.032 0.000 0.750 67 E HN 0.668 nan 8.360 nan 0.000 0.452 68 M N 1.140 120.739 119.600 -0.001 0.000 2.321 68 M HA 0.312 4.792 4.480 -0.000 0.000 0.315 68 M C -1.742 174.526 176.300 -0.053 0.000 1.052 68 M CA -0.549 54.742 55.300 -0.015 0.000 0.936 68 M CB 1.934 34.523 32.600 -0.019 0.000 1.639 68 M HN -0.267 nan 8.290 nan 0.000 0.433 69 V N 5.602 125.469 119.914 -0.079 0.000 2.384 69 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 69 V C -0.604 175.399 176.094 -0.151 0.000 1.020 69 V CA -0.701 61.470 62.300 -0.214 0.000 0.850 69 V CB 1.634 33.209 31.823 -0.413 0.000 0.987 69 V HN 0.689 nan 8.190 nan 0.000 0.436 70 V N 6.043 125.869 119.914 -0.147 0.000 2.370 70 V HA 0.533 4.653 4.120 -0.000 0.000 0.279 70 V C 0.129 176.136 176.094 -0.145 0.000 1.029 70 V CA -0.545 61.712 62.300 -0.071 0.000 0.870 70 V CB 1.300 33.121 31.823 -0.004 0.000 0.984 70 V HN 0.860 nan 8.190 nan 0.000 0.451 71 K N 2.646 122.963 120.400 -0.137 0.000 2.263 71 K HA 0.698 5.018 4.320 -0.000 0.000 0.249 71 K C 0.047 176.638 176.600 -0.016 0.000 1.076 71 K CA -0.766 55.456 56.287 -0.108 0.000 0.884 71 K CB 2.420 34.852 32.500 -0.114 0.000 1.394 71 K HN 0.222 nan 8.250 nan 0.000 0.476 72 V N 0.123 120.067 119.914 0.049 0.000 2.735 72 V HA 0.105 4.225 4.120 -0.000 0.000 0.234 72 V C 0.337 176.586 176.094 0.259 0.000 1.121 72 V CA 0.754 63.158 62.300 0.173 0.000 1.160 72 V CB 0.055 31.970 31.823 0.154 0.000 0.908 72 V HN 0.488 nan 8.190 nan 0.000 0.495 73 K N 1.488 122.005 120.400 0.195 0.000 2.177 73 K HA 0.339 4.659 4.320 -0.000 0.000 0.238 73 K C 0.114 176.813 176.600 0.165 0.000 1.015 73 K CA -0.495 55.922 56.287 0.217 0.000 0.922 73 K CB 0.539 33.147 32.500 0.180 0.000 1.127 73 K HN 0.415 nan 8.250 nan 0.000 0.469 74 E N 1.170 121.477 120.200 0.180 0.000 2.371 74 E HA 0.243 4.593 4.350 -0.000 0.000 0.257 74 E C -2.415 174.306 176.600 0.201 0.000 1.134 74 E CA -1.888 54.606 56.400 0.157 0.000 0.919 74 E CB -0.508 29.288 29.700 0.160 0.000 1.025 74 E HN 0.108 nan 8.360 nan 0.000 0.438 75 P HA 0.169 nan 4.420 nan 0.000 0.271 75 P C -0.482 177.046 177.300 0.380 0.000 1.220 75 P CA 0.026 63.314 63.100 0.312 0.000 0.768 75 P CB 0.477 32.342 31.700 0.275 0.000 0.848 76 L N 6.326 127.722 121.223 0.289 0.000 2.421 76 L HA 0.229 4.569 4.340 -0.000 0.000 0.263 76 L C -1.118 175.711 176.870 -0.068 0.000 1.122 76 L CA -2.038 52.898 54.840 0.161 0.000 0.804 76 L CB 0.611 42.713 42.059 0.072 0.000 1.150 76 L HN 0.251 nan 8.230 nan 0.000 0.457 77 P HA -0.259 nan 4.420 nan 0.000 0.218 77 P C 1.258 178.132 177.300 -0.711 0.000 1.154 77 P CA 1.278 63.556 63.100 -1.370 0.000 0.872 77 P CB 0.126 31.403 31.700 -0.705 0.000 0.790 78 E N 0.140 120.150 120.200 -0.317 0.000 2.273 78 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 78 E C 1.038 177.571 176.600 -0.112 0.000 1.002 78 E CA 1.140 57.440 56.400 -0.166 0.000 0.828 78 E CB -0.235 29.425 29.700 -0.066 0.000 0.747 78 E HN 0.380 nan 8.360 nan 0.000 0.491 79 E N -0.992 119.187 120.200 -0.035 0.000 2.498 79 E HA -0.013 4.337 4.350 -0.000 0.000 0.203 79 E C 0.841 177.445 176.600 0.008 0.000 1.013 79 E CA -0.302 56.114 56.400 0.028 0.000 0.927 79 E CB 0.186 29.955 29.700 0.115 0.000 1.012 79 E HN 0.301 nan 8.360 nan 0.000 0.482 80 Y N 0.826 121.015 120.300 -0.186 0.000 2.384 80 Y HA -0.100 4.450 4.550 -0.000 0.000 0.289 80 Y C 2.417 178.163 175.900 -0.256 0.000 1.152 80 Y CA 1.128 59.124 58.100 -0.174 0.000 1.258 80 Y CB -1.021 37.367 38.460 -0.120 0.000 0.979 80 Y HN 0.127 nan 8.280 nan 0.000 0.549 81 G N -1.493 107.150 108.800 -0.261 0.000 2.471 81 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.219 81 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.219 81 G C 1.291 175.896 174.900 -0.492 0.000 1.125 81 G CA 0.234 45.082 45.100 -0.420 0.000 0.775 81 G HN 0.393 nan 8.290 nan 0.000 0.548 82 F N 0.460 120.199 119.950 -0.352 0.000 2.780 82 F HA 0.340 4.867 4.527 -0.000 0.000 0.299 82 F C 0.988 176.694 175.800 -0.157 0.000 1.146 82 F CA -0.313 57.467 58.000 -0.367 0.000 1.428 82 F CB 0.040 38.446 39.000 -0.989 0.000 1.115 82 F HN -0.106 nan 8.300 nan 0.000 0.583 83 L N 2.974 124.185 121.223 -0.020 0.000 2.418 83 L HA 0.292 4.631 4.340 -0.000 0.000 0.274 83 L C 0.321 177.208 176.870 0.028 0.000 1.135 83 L CA 0.028 54.891 54.840 0.037 0.000 0.870 83 L CB 0.267 42.308 42.059 -0.030 0.000 1.154 83 L HN 0.201 nan 8.230 nan 0.000 0.462 84 R N 1.261 121.800 120.500 0.065 0.000 2.831 84 R HA 0.379 4.718 4.340 -0.000 0.000 0.266 84 R C 0.318 176.639 176.300 0.035 0.000 1.051 84 R CA -0.952 55.172 56.100 0.040 0.000 0.943 84 R CB 1.364 31.698 30.300 0.057 0.000 1.228 84 R HN 0.422 nan 8.270 nan 0.000 0.467 85 E N 0.714 120.922 120.200 0.013 0.000 2.012 85 E HA -0.124 4.225 4.350 -0.000 0.000 0.197 85 E C 1.551 178.161 176.600 0.016 0.000 1.007 85 E CA 1.971 58.369 56.400 -0.004 0.000 0.816 85 E CB -0.555 29.130 29.700 -0.025 0.000 0.762 85 E HN 0.801 nan 8.360 nan 0.000 0.451 86 G N 0.696 109.513 108.800 0.028 0.000 2.776 86 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 86 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 86 G C 0.320 175.256 174.900 0.060 0.000 1.145 86 G CA -0.098 45.027 45.100 0.042 0.000 0.791 86 G HN 0.200 nan 8.290 nan 0.000 0.530 87 L N 1.186 122.453 121.223 0.074 0.000 2.265 87 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 87 L C -0.224 176.695 176.870 0.081 0.000 1.058 87 L CA -1.356 53.539 54.840 0.092 0.000 0.809 87 L CB 1.126 43.272 42.059 0.145 0.000 1.179 87 L HN 0.022 nan 8.230 nan 0.000 0.429 88 I N 5.699 126.301 120.570 0.053 0.000 2.304 88 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 88 I C -1.213 174.917 176.117 0.022 0.000 1.018 88 I CA -0.225 61.089 61.300 0.022 0.000 1.260 88 I CB 1.105 39.088 38.000 -0.028 0.000 1.390 88 I HN 0.666 nan 8.210 nan 0.000 0.475 89 L N 8.320 129.567 121.223 0.039 0.000 2.295 89 L HA 0.594 4.934 4.340 -0.000 0.000 0.285 89 L C -1.548 175.357 176.870 0.058 0.000 1.035 89 L CA -0.107 54.764 54.840 0.051 0.000 0.806 89 L CB 1.154 43.272 42.059 0.097 0.000 1.214 89 L HN 0.613 nan 8.230 nan 0.000 0.426 90 F N 5.049 124.888 119.950 -0.184 0.000 2.500 90 F HA 0.694 5.221 4.527 -0.000 0.000 0.349 90 F C -0.254 175.188 175.800 -0.598 0.000 1.127 90 F CA -0.199 57.618 58.000 -0.306 0.000 0.998 90 F CB 1.079 39.990 39.000 -0.149 0.000 1.237 90 F HN 0.654 nan 8.300 nan 0.000 0.439 91 T N 3.665 117.712 114.554 -0.844 0.000 2.658 91 T HA 0.363 4.712 4.350 -0.000 0.000 0.305 91 T C -1.878 172.182 174.700 -1.068 0.000 1.551 91 T CA -0.356 60.992 62.100 -1.252 0.000 0.985 91 T CB 0.339 68.965 68.868 -0.404 0.000 1.731 91 T HN 0.086 nan 8.240 nan 0.000 0.486 92 Y N 1.900 121.919 120.300 -0.468 0.000 2.377 92 Y HA 0.444 4.994 4.550 -0.000 0.000 0.330 92 Y C 1.115 176.833 175.900 -0.303 0.000 1.108 92 Y CA -0.241 57.674 58.100 -0.308 0.000 1.308 92 Y CB 0.645 39.040 38.460 -0.108 0.000 1.216 92 Y HN 0.443 nan 8.280 nan 0.000 0.518 93 L N 1.050 122.152 121.223 -0.202 0.000 2.526 93 L HA 0.109 4.449 4.340 -0.000 0.000 0.210 93 L C 0.193 177.054 176.870 -0.014 0.000 1.048 93 L CA -0.056 54.733 54.840 -0.086 0.000 0.852 93 L CB -0.087 41.931 42.059 -0.068 0.000 1.128 93 L HN 0.767 nan 8.230 nan 0.000 0.482 94 H N -0.388 118.720 119.070 0.063 0.000 2.741 94 H HA -0.182 4.373 4.556 -0.000 0.000 0.305 94 H C 1.358 176.718 175.328 0.053 0.000 1.169 94 H CA 0.184 56.254 56.048 0.037 0.000 1.144 94 H CB -1.799 27.983 29.762 0.034 0.000 1.397 94 H HN 0.224 nan 8.280 nan 0.000 0.409 95 L N -0.598 120.697 121.223 0.120 0.000 1.997 95 L HA -0.331 4.009 4.340 -0.000 0.000 0.216 95 L C 2.808 179.863 176.870 0.309 0.000 1.074 95 L CA 1.593 56.545 54.840 0.185 0.000 0.763 95 L CB -0.689 41.458 42.059 0.146 0.000 0.890 95 L HN 0.658 nan 8.230 nan 0.000 0.434 96 A N -0.240 122.654 122.820 0.123 0.000 2.104 96 A HA -0.209 4.111 4.320 -0.000 0.000 0.223 96 A C 2.188 179.753 177.584 -0.031 0.000 1.164 96 A CA 2.037 54.008 52.037 -0.111 0.000 0.659 96 A CB -0.596 18.317 19.000 -0.145 0.000 0.808 96 A HN 0.509 nan 8.150 nan 0.000 0.465 97 A N -2.000 120.907 122.820 0.144 0.000 2.348 97 A HA 0.341 4.661 4.320 -0.000 0.000 0.224 97 A C 0.396 178.114 177.584 0.222 0.000 1.227 97 A CA 0.518 52.641 52.037 0.143 0.000 0.885 97 A CB 0.254 19.297 19.000 0.071 0.000 0.933 97 A HN 0.297 nan 8.150 nan 0.000 0.506 98 D N -0.516 120.079 120.400 0.325 0.000 2.336 98 D HA 0.206 4.846 4.640 -0.000 0.000 0.248 98 D C 0.717 177.090 176.300 0.122 0.000 1.326 98 D CA -0.386 53.743 54.000 0.214 0.000 0.973 98 D CB 0.870 41.765 40.800 0.158 0.000 1.255 98 D HN 0.171 nan 8.370 nan 0.000 0.558 99 R N 2.067 122.543 120.500 -0.041 0.000 2.092 99 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 99 R C 1.935 178.037 176.300 -0.329 0.000 1.119 99 R CA 1.921 57.631 56.100 -0.649 0.000 0.970 99 R CB -0.224 29.711 30.300 -0.609 0.000 0.864 99 R HN 0.442 nan 8.270 nan 0.000 0.440 100 G N 1.547 110.285 108.800 -0.104 0.000 2.586 100 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 100 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 100 G C 1.240 176.125 174.900 -0.025 0.000 1.216 100 G CA 1.075 46.175 45.100 -0.001 0.000 0.786 100 G HN 0.337 nan 8.290 nan 0.000 0.583 101 L N 0.823 122.045 121.223 -0.002 0.000 2.043 101 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 101 L C 3.012 179.761 176.870 -0.202 0.000 1.075 101 L CA 2.792 57.530 54.840 -0.171 0.000 0.752 101 L CB -0.969 41.073 42.059 -0.027 0.000 0.891 101 L HN 0.264 nan 8.230 nan 0.000 0.432 102 T N -0.437 114.026 114.554 -0.151 0.000 2.759 102 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 102 T C 1.602 176.209 174.700 -0.154 0.000 1.042 102 T CA 1.835 63.854 62.100 -0.135 0.000 1.140 102 T CB -0.235 68.517 68.868 -0.194 0.000 0.864 102 T HN 0.575 nan 8.240 nan 0.000 0.455 103 E N 1.202 121.288 120.200 -0.189 0.000 2.086 103 E HA 0.117 4.467 4.350 -0.000 0.000 0.190 103 E C 2.675 179.194 176.600 -0.136 0.000 0.975 103 E CA 0.748 57.063 56.400 -0.142 0.000 0.813 103 E CB -0.246 29.376 29.700 -0.129 0.000 0.768 103 E HN 0.456 nan 8.360 nan 0.000 0.457 104 A N 1.576 124.281 122.820 -0.192 0.000 1.940 104 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 104 A C 2.194 179.631 177.584 -0.245 0.000 1.176 104 A CA 1.515 53.402 52.037 -0.251 0.000 0.631 104 A CB -0.486 18.157 19.000 -0.595 0.000 0.814 104 A HN 0.139 nan 8.150 nan 0.000 0.446 105 M N -1.085 118.371 119.600 -0.239 0.000 2.236 105 M HA 0.049 4.529 4.480 -0.000 0.000 0.266 105 M C 2.056 178.305 176.300 -0.084 0.000 1.070 105 M CA 0.860 56.071 55.300 -0.149 0.000 1.137 105 M CB -0.288 32.241 32.600 -0.117 0.000 1.378 105 M HN 0.363 nan 8.290 nan 0.000 0.426 106 L N -0.318 120.858 121.223 -0.079 0.000 2.005 106 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 106 L C 2.615 179.453 176.870 -0.052 0.000 1.072 106 L CA 1.427 56.237 54.840 -0.049 0.000 0.744 106 L CB -0.571 41.463 42.059 -0.042 0.000 0.895 106 L HN 0.264 nan 8.230 nan 0.000 0.433 107 R N -0.145 120.318 120.500 -0.062 0.000 2.105 107 R HA -0.148 4.191 4.340 -0.000 0.000 0.239 107 R C 2.441 178.711 176.300 -0.050 0.000 1.135 107 R CA 1.677 57.746 56.100 -0.052 0.000 0.967 107 R CB -0.423 29.846 30.300 -0.051 0.000 0.861 107 R HN 0.465 nan 8.270 nan 0.000 0.442 108 S N -0.667 114.998 115.700 -0.058 0.000 2.522 108 S HA 0.020 4.489 4.470 -0.000 0.000 0.227 108 S C 1.580 176.158 174.600 -0.037 0.000 0.986 108 S CA 0.646 58.818 58.200 -0.047 0.000 0.929 108 S CB 0.231 63.399 63.200 -0.054 0.000 0.769 108 S HN 0.522 nan 8.310 nan 0.000 0.529 109 G N 0.610 109.384 108.800 -0.043 0.000 2.175 109 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.265 109 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.265 109 G C 0.238 175.116 174.900 -0.037 0.000 0.979 109 G CA 0.354 45.423 45.100 -0.052 0.000 0.663 109 G HN 1.101 nan 8.290 nan 0.000 0.533 110 V N 1.175 121.085 119.914 -0.006 0.000 2.763 110 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 110 V C 1.188 177.317 176.094 0.058 0.000 1.059 110 V CA 1.089 63.408 62.300 0.032 0.000 1.138 110 V CB 1.439 33.290 31.823 0.046 0.000 0.940 110 V HN 0.937 nan 8.190 nan 0.000 0.489 111 T N 5.416 120.032 114.554 0.102 0.000 2.747 111 T HA 0.584 4.934 4.350 -0.000 0.000 0.301 111 T C 0.043 174.782 174.700 0.065 0.000 0.952 111 T CA 0.128 62.320 62.100 0.154 0.000 0.983 111 T CB -0.309 68.721 68.868 0.269 0.000 0.930 111 T HN 1.157 nan 8.240 nan 0.000 0.494 112 G N 4.899 113.728 108.800 0.049 0.000 2.372 112 G HA2 0.638 4.597 3.960 -0.000 0.000 0.323 112 G HA3 0.638 4.597 3.960 -0.000 0.000 0.323 112 G C -0.548 174.350 174.900 -0.004 0.000 1.152 112 G CA -0.795 44.317 45.100 0.020 0.000 0.906 112 G HN 0.849 nan 8.290 nan 0.000 0.460 113 I N 2.157 122.715 120.570 -0.020 0.000 2.355 113 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 113 I C 0.572 176.732 176.117 0.072 0.000 0.999 113 I CA -0.756 60.533 61.300 -0.019 0.000 1.163 113 I CB 1.924 39.780 38.000 -0.241 0.000 1.316 113 I HN 0.517 nan 8.210 nan 0.000 0.454 114 A N 5.433 128.268 122.820 0.026 0.000 2.320 114 A HA 0.358 4.678 4.320 -0.000 0.000 0.287 114 A C 0.268 177.873 177.584 0.035 0.000 1.181 114 A CA -0.220 51.791 52.037 -0.044 0.000 0.831 114 A CB 0.191 19.159 19.000 -0.054 0.000 1.102 114 A HN 0.675 nan 8.150 nan 0.000 0.513 115 Y N 1.458 121.685 120.300 -0.121 0.000 2.145 115 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 115 Y C 2.570 178.430 175.900 -0.068 0.000 1.145 115 Y CA 1.921 59.873 58.100 -0.247 0.000 1.148 115 Y CB -0.313 37.727 38.460 -0.701 0.000 0.981 115 Y HN 0.855 nan 8.280 nan 0.000 0.507 116 E N 0.024 120.354 120.200 0.216 0.000 2.265 116 E HA -0.173 4.176 4.350 -0.000 0.000 0.196 116 E C 1.436 178.109 176.600 0.121 0.000 0.996 116 E CA 1.821 58.343 56.400 0.204 0.000 0.832 116 E CB -0.758 29.051 29.700 0.182 0.000 0.756 116 E HN 0.564 nan 8.360 nan 0.000 0.491 117 T N -1.585 113.024 114.554 0.093 0.000 3.040 117 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 117 T C 0.835 175.595 174.700 0.100 0.000 1.058 117 T CA -0.253 61.918 62.100 0.119 0.000 0.988 117 T CB 0.014 68.978 68.868 0.161 0.000 0.993 117 T HN -0.049 nan 8.240 nan 0.000 0.519 118 V N 2.698 122.649 119.914 0.061 0.000 2.599 118 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 118 V C -0.017 176.091 176.094 0.023 0.000 1.034 118 V CA 0.176 62.475 62.300 -0.001 0.000 1.115 118 V CB 0.458 32.211 31.823 -0.117 0.000 0.934 118 V HN 0.684 nan 8.190 nan 0.000 0.485 119 Q N 4.736 124.556 119.800 0.033 0.000 2.327 119 Q HA 0.464 4.803 4.340 -0.000 0.000 0.265 119 Q C -1.506 174.526 176.000 0.053 0.000 0.993 119 Q CA -0.811 55.022 55.803 0.049 0.000 0.885 119 Q CB 1.747 30.518 28.738 0.055 0.000 1.379 119 Q HN 0.662 nan 8.270 nan 0.000 0.408 120 L N 4.299 125.558 121.223 0.060 0.000 2.472 120 L HA 0.224 4.563 4.340 -0.000 0.000 0.260 120 L C -1.552 175.342 176.870 0.040 0.000 1.209 120 L CA -1.598 53.276 54.840 0.058 0.000 0.817 120 L CB 0.004 42.098 42.059 0.058 0.000 1.106 120 L HN 0.620 nan 8.230 nan 0.000 0.479 121 P HA -0.197 nan 4.420 nan 0.000 0.216 121 P C 0.696 178.007 177.300 0.018 0.000 1.150 121 P CA 1.325 64.439 63.100 0.024 0.000 0.843 121 P CB -0.013 31.700 31.700 0.021 0.000 0.787 122 D N -1.852 118.559 120.400 0.018 0.000 2.363 122 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 122 D C 1.396 177.705 176.300 0.014 0.000 1.020 122 D CA 0.827 54.834 54.000 0.012 0.000 0.892 122 D CB -0.872 39.932 40.800 0.006 0.000 0.900 122 D HN 0.258 nan 8.370 nan 0.000 0.531 123 G N 0.299 109.111 108.800 0.021 0.000 2.175 123 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 123 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 123 G C 0.484 175.403 174.900 0.032 0.000 0.982 123 G CA 0.483 45.597 45.100 0.024 0.000 0.641 123 G HN 0.808 nan 8.290 nan 0.000 0.527 124 T N -0.403 114.171 114.554 0.033 0.000 2.907 124 T HA 0.602 4.952 4.350 -0.000 0.000 0.298 124 T C 0.548 175.278 174.700 0.051 0.000 1.017 124 T CA -0.471 61.653 62.100 0.039 0.000 1.118 124 T CB 1.322 70.210 68.868 0.034 0.000 0.948 124 T HN 0.621 nan 8.240 nan 0.000 0.531 125 L N 5.289 126.547 121.223 0.057 0.000 2.407 125 L HA 0.294 4.634 4.340 -0.000 0.000 0.261 125 L C -1.142 175.768 176.870 0.067 0.000 1.108 125 L CA -2.143 52.737 54.840 0.067 0.000 0.995 125 L CB 0.702 42.810 42.059 0.082 0.000 1.349 125 L HN 0.574 nan 8.230 nan 0.000 0.423 126 P HA -0.197 nan 4.420 nan 0.000 0.219 126 P C 1.069 178.403 177.300 0.056 0.000 1.144 126 P CA 1.364 64.510 63.100 0.077 0.000 0.806 126 P CB 0.387 32.161 31.700 0.124 0.000 0.771 127 L N -2.101 119.135 121.223 0.023 0.000 2.640 127 L HA 0.150 4.489 4.340 -0.000 0.000 0.230 127 L C 2.098 178.987 176.870 0.032 0.000 1.123 127 L CA -0.043 54.760 54.840 -0.060 0.000 0.900 127 L CB -0.149 41.794 42.059 -0.193 0.000 1.146 127 L HN -0.028 nan 8.230 nan 0.000 0.484 128 L N -1.668 119.625 121.223 0.116 0.000 2.609 128 L HA 0.161 4.500 4.340 -0.000 0.000 0.230 128 L C 2.017 178.955 176.870 0.114 0.000 1.064 128 L CA 0.923 55.875 54.840 0.187 0.000 0.873 128 L CB 0.228 42.395 42.059 0.180 0.000 1.139 128 L HN -0.153 nan 8.230 nan 0.000 0.490 129 V N 1.525 121.488 119.914 0.081 0.000 2.380 129 V HA -0.194 3.926 4.120 -0.000 0.000 0.251 129 V C -0.267 175.862 176.094 0.059 0.000 1.063 129 V CA 2.360 64.698 62.300 0.063 0.000 1.055 129 V CB -1.614 30.241 31.823 0.053 0.000 0.657 129 V HN 0.346 nan 8.190 nan 0.000 0.455 130 P HA -0.149 nan 4.420 nan 0.000 0.214 130 P C 1.982 179.319 177.300 0.063 0.000 1.163 130 P CA 1.467 64.599 63.100 0.053 0.000 0.883 130 P CB -0.150 31.574 31.700 0.039 0.000 0.788 131 M N -0.947 118.699 119.600 0.078 0.000 2.213 131 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 131 M C 2.051 178.382 176.300 0.051 0.000 1.062 131 M CA 1.691 57.031 55.300 0.068 0.000 1.105 131 M CB -1.973 30.667 32.600 0.066 0.000 1.385 131 M HN -0.102 nan 8.290 nan 0.000 0.417 132 S N 0.374 116.105 115.700 0.052 0.000 2.382 132 S HA -0.130 4.339 4.470 -0.000 0.000 0.228 132 S C 1.846 176.474 174.600 0.048 0.000 1.027 132 S CA 1.116 59.343 58.200 0.046 0.000 0.991 132 S CB -0.163 63.065 63.200 0.048 0.000 0.823 132 S HN 0.530 nan 8.310 nan 0.000 0.469 133 E N 0.527 120.757 120.200 0.050 0.000 2.072 133 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 133 E C 2.310 178.939 176.600 0.049 0.000 0.985 133 E CA 1.400 57.830 56.400 0.050 0.000 0.801 133 E CB -0.207 29.522 29.700 0.049 0.000 0.750 133 E HN 0.512 nan 8.360 nan 0.000 0.452 134 V N -0.871 119.072 119.914 0.050 0.000 2.591 134 V HA -0.005 4.114 4.120 -0.000 0.000 0.249 134 V C 2.164 178.285 176.094 0.045 0.000 1.053 134 V CA 1.424 63.752 62.300 0.048 0.000 1.068 134 V CB -0.315 31.540 31.823 0.054 0.000 0.689 134 V HN 0.192 nan 8.190 nan 0.000 0.462 135 A N 1.449 124.297 122.820 0.046 0.000 1.883 135 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 135 A C 2.427 180.035 177.584 0.040 0.000 1.186 135 A CA 2.284 54.348 52.037 0.045 0.000 0.624 135 A CB -1.653 17.373 19.000 0.043 0.000 0.822 135 A HN 0.758 nan 8.150 nan 0.000 0.444 136 G N -0.713 108.112 108.800 0.041 0.000 2.421 136 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 136 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 136 G C 1.635 176.555 174.900 0.033 0.000 1.171 136 G CA 0.819 45.943 45.100 0.039 0.000 0.775 136 G HN 0.400 nan 8.290 nan 0.000 0.543 137 R N -0.263 120.258 120.500 0.036 0.000 2.127 137 R HA 0.041 4.381 4.340 -0.000 0.000 0.238 137 R C 2.496 178.806 176.300 0.017 0.000 1.134 137 R CA 0.822 56.940 56.100 0.029 0.000 0.975 137 R CB -0.591 29.729 30.300 0.032 0.000 0.865 137 R HN 0.340 nan 8.270 nan 0.000 0.447 138 M N -0.303 119.308 119.600 0.019 0.000 2.236 138 M HA 0.057 4.537 4.480 -0.000 0.000 0.266 138 M C 2.318 178.611 176.300 -0.012 0.000 1.070 138 M CA 1.128 56.432 55.300 0.007 0.000 1.137 138 M CB -1.024 31.589 32.600 0.022 0.000 1.378 138 M HN 0.074 nan 8.290 nan 0.000 0.426 139 A N 1.888 124.705 122.820 -0.004 0.000 1.881 139 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 139 A C -0.290 177.273 177.584 -0.036 0.000 1.215 139 A CA 2.295 54.321 52.037 -0.019 0.000 0.648 139 A CB -2.341 16.661 19.000 0.003 0.000 0.832 139 A HN 0.375 nan 8.150 nan 0.000 0.455 140 P HA -0.150 nan 4.420 nan 0.000 0.223 140 P C 1.467 178.744 177.300 -0.038 0.000 1.151 140 P CA 1.523 64.604 63.100 -0.031 0.000 0.787 140 P CB -0.085 31.598 31.700 -0.028 0.000 0.788 141 Q N 0.302 120.078 119.800 -0.039 0.000 2.049 141 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 141 Q C 2.065 178.024 176.000 -0.068 0.000 0.971 141 Q CA 1.359 57.134 55.803 -0.046 0.000 0.833 141 Q CB -0.393 28.325 28.738 -0.034 0.000 0.896 141 Q HN -0.029 nan 8.270 nan 0.000 0.434 142 V N 0.676 120.539 119.914 -0.086 0.000 2.358 142 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 142 V C 2.312 178.380 176.094 -0.044 0.000 1.047 142 V CA 1.828 64.051 62.300 -0.128 0.000 1.035 142 V CB -1.099 30.543 31.823 -0.301 0.000 0.658 142 V HN 0.639 nan 8.190 nan 0.000 0.452 143 G N -0.231 108.539 108.800 -0.050 0.000 2.446 143 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 143 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 143 G C 1.797 176.707 174.900 0.017 0.000 1.168 143 G CA 1.099 46.202 45.100 0.003 0.000 0.771 143 G HN 0.601 nan 8.290 nan 0.000 0.551 144 A N 0.363 123.167 122.820 -0.027 0.000 1.908 144 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 144 A C 2.310 179.850 177.584 -0.073 0.000 1.181 144 A CA 2.191 54.204 52.037 -0.041 0.000 0.627 144 A CB -0.629 18.341 19.000 -0.050 0.000 0.818 144 A HN 0.495 nan 8.150 nan 0.000 0.445 145 Q N -1.602 118.119 119.800 -0.132 0.000 2.096 145 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 145 Q C 1.447 177.222 176.000 -0.374 0.000 0.982 145 Q CA 1.947 57.581 55.803 -0.280 0.000 0.850 145 Q CB -0.217 28.278 28.738 -0.406 0.000 0.901 145 Q HN 0.633 nan 8.270 nan 0.000 0.422 146 F N -0.081 119.829 119.950 -0.067 0.000 2.780 146 F HA 0.074 4.601 4.527 -0.000 0.000 0.299 146 F C 1.537 177.317 175.800 -0.032 0.000 1.146 146 F CA 0.350 58.327 58.000 -0.039 0.000 1.428 146 F CB 0.235 39.213 39.000 -0.037 0.000 1.115 146 F HN 0.077 nan 8.300 nan 0.000 0.583 147 L N -0.461 120.805 121.223 0.071 0.000 2.554 147 L HA 0.004 4.343 4.340 -0.000 0.000 0.226 147 L C 0.568 177.444 176.870 0.010 0.000 1.137 147 L CA 0.351 55.214 54.840 0.038 0.000 0.863 147 L CB -0.296 41.770 42.059 0.011 0.000 0.985 147 L HN -0.006 nan 8.230 nan 0.000 0.451 148 E N 0.319 120.506 120.200 -0.021 0.000 2.324 148 E HA -0.093 4.257 4.350 -0.000 0.000 0.271 148 E C 0.749 177.342 176.600 -0.011 0.000 1.028 148 E CA -0.219 56.158 56.400 -0.037 0.000 0.890 148 E CB 1.261 30.908 29.700 -0.088 0.000 1.004 148 E HN -0.059 nan 8.360 nan 0.000 0.431 149 K N 5.107 125.504 120.400 -0.005 0.000 2.059 149 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 149 K C -1.041 175.565 176.600 0.011 0.000 1.050 149 K CA 1.828 58.119 56.287 0.007 0.000 0.927 149 K CB -0.976 31.525 32.500 0.003 0.000 0.714 149 K HN 0.322 nan 8.250 nan 0.000 0.447 150 P HA -0.124 nan 4.420 nan 0.000 0.221 150 P C 0.093 177.402 177.300 0.015 0.000 1.145 150 P CA 1.258 64.358 63.100 -0.000 0.000 0.795 150 P CB 0.129 31.818 31.700 -0.018 0.000 0.775 151 K N -1.431 118.978 120.400 0.015 0.000 2.446 151 K HA 0.276 4.596 4.320 -0.000 0.000 0.203 151 K C 1.148 177.839 176.600 0.151 0.000 1.027 151 K CA 0.586 56.921 56.287 0.080 0.000 1.166 151 K CB -0.300 32.194 32.500 -0.010 0.000 0.869 151 K HN 0.139 nan 8.250 nan 0.000 0.504 152 G N 1.247 110.101 108.800 0.090 0.000 2.148 152 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 152 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 152 G C 0.527 175.473 174.900 0.077 0.000 0.981 152 G CA 0.209 45.358 45.100 0.082 0.000 0.670 152 G HN 0.530 nan 8.290 nan 0.000 0.528 153 G N -1.289 107.559 108.800 0.081 0.000 2.588 153 G HA2 0.489 4.448 3.960 -0.000 0.000 0.281 153 G HA3 0.489 4.448 3.960 -0.000 0.000 0.281 153 G C 0.881 175.802 174.900 0.034 0.000 1.236 153 G CA 0.341 45.481 45.100 0.065 0.000 0.969 153 G HN 0.407 nan 8.290 nan 0.000 0.504 154 R N -0.639 119.875 120.500 0.024 0.000 2.159 154 R HA -0.022 4.318 4.340 -0.000 0.000 0.237 154 R C 1.645 177.950 176.300 0.009 0.000 1.131 154 R CA 1.351 57.458 56.100 0.013 0.000 0.982 154 R CB -0.425 29.879 30.300 0.007 0.000 0.868 154 R HN 1.206 nan 8.270 nan 0.000 0.453 155 G N -0.005 108.799 108.800 0.007 0.000 2.165 155 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 155 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 155 G C -0.239 174.658 174.900 -0.005 0.000 1.035 155 G CA 0.161 45.261 45.100 -0.000 0.000 0.744 155 G HN 0.414 nan 8.290 nan 0.000 0.501 156 V N -2.980 116.930 119.914 -0.007 0.000 2.960 156 V HA 0.919 5.038 4.120 -0.000 0.000 0.315 156 V C 0.119 176.204 176.094 -0.016 0.000 1.087 156 V CA -1.855 60.439 62.300 -0.010 0.000 0.982 156 V CB 2.175 33.993 31.823 -0.008 0.000 1.039 156 V HN 0.570 nan 8.190 nan 0.000 0.437 157 L N 2.263 123.476 121.223 -0.018 0.000 2.275 157 L HA 0.498 4.838 4.340 -0.000 0.000 0.288 157 L C 0.923 177.779 176.870 -0.022 0.000 1.046 157 L CA -0.163 54.664 54.840 -0.022 0.000 0.805 157 L CB 0.947 42.993 42.059 -0.021 0.000 1.193 157 L HN 0.791 nan 8.230 nan 0.000 0.426 158 L N 3.716 124.924 121.223 -0.026 0.000 2.051 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 158 L C 1.610 178.463 176.870 -0.029 0.000 1.076 158 L CA 1.800 56.623 54.840 -0.028 0.000 0.758 158 L CB -0.496 41.544 42.059 -0.032 0.000 0.890 158 L HN 0.919 nan 8.230 nan 0.000 0.433 159 G N -1.849 106.934 108.800 -0.028 0.000 3.277 159 G HA2 0.403 4.363 3.960 -0.000 0.000 0.243 159 G HA3 0.403 4.363 3.960 -0.000 0.000 0.243 159 G C 0.890 175.776 174.900 -0.024 0.000 1.107 159 G CA 0.409 45.492 45.100 -0.028 0.000 0.771 159 G HN 0.553 nan 8.290 nan 0.000 0.544 160 G N -0.483 108.304 108.800 -0.022 0.000 2.574 160 G HA2 0.051 4.010 3.960 -0.000 0.000 0.282 160 G HA3 0.051 4.010 3.960 -0.000 0.000 0.282 160 G C 0.132 175.021 174.900 -0.018 0.000 1.257 160 G CA 1.143 46.231 45.100 -0.019 0.000 0.956 160 G HN 1.584 nan 8.290 nan 0.000 0.560 161 V N -4.562 115.342 119.914 -0.016 0.000 3.206 161 V HA 0.777 4.896 4.120 -0.000 0.000 0.305 161 V C -2.761 173.325 176.094 -0.014 0.000 1.257 161 V CA -1.738 60.553 62.300 -0.015 0.000 1.057 161 V CB 1.504 33.319 31.823 -0.014 0.000 1.075 161 V HN 0.807 nan 8.190 nan 0.000 0.443 162 P HA 0.343 nan 4.420 nan 0.000 0.256 162 P C 0.925 178.219 177.300 -0.012 0.000 1.173 162 P CA 2.071 65.163 63.100 -0.012 0.000 0.768 162 P CB 0.297 31.991 31.700 -0.011 0.000 0.758 163 G N 1.525 110.318 108.800 -0.012 0.000 2.213 163 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.226 163 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.226 163 G C -0.116 174.777 174.900 -0.012 0.000 0.992 163 G CA -0.193 44.900 45.100 -0.011 0.000 0.632 163 G HN 0.533 nan 8.290 nan 0.000 0.511 164 V N 1.429 121.335 119.914 -0.013 0.000 2.540 164 V HA 0.814 4.934 4.120 -0.000 0.000 0.302 164 V C 0.796 176.881 176.094 -0.015 0.000 1.035 164 V CA -0.561 61.731 62.300 -0.013 0.000 0.873 164 V CB 1.461 33.276 31.823 -0.012 0.000 0.992 164 V HN 1.264 nan 8.190 nan 0.000 0.428 165 A N 7.654 130.465 122.820 -0.016 0.000 2.531 165 A HA 0.482 4.802 4.320 -0.000 0.000 0.236 165 A C -1.606 175.966 177.584 -0.020 0.000 1.062 165 A CA -0.470 51.556 52.037 -0.019 0.000 0.760 165 A CB -0.338 18.650 19.000 -0.020 0.000 0.995 165 A HN 0.694 nan 8.150 nan 0.000 0.501 166 P HA 0.386 nan 4.420 nan 0.000 0.274 166 P C -0.095 177.191 177.300 -0.023 0.000 1.256 166 P CA 0.042 63.127 63.100 -0.025 0.000 0.795 166 P CB 0.802 32.484 31.700 -0.030 0.000 1.038 167 A N 0.649 123.455 122.820 -0.024 0.000 2.246 167 A HA 0.466 4.785 4.320 -0.000 0.000 0.291 167 A C 0.206 177.777 177.584 -0.022 0.000 1.103 167 A CA -0.384 51.642 52.037 -0.019 0.000 0.844 167 A CB 0.017 19.006 19.000 -0.017 0.000 1.136 167 A HN 0.516 nan 8.150 nan 0.000 0.500 168 S N -0.178 115.514 115.700 -0.013 0.000 2.422 168 S HA 0.515 4.985 4.470 -0.000 0.000 0.308 168 S C -0.957 173.633 174.600 -0.017 0.000 1.097 168 S CA -0.495 57.697 58.200 -0.013 0.000 1.099 168 S CB 0.235 63.441 63.200 0.009 0.000 0.976 168 S HN 0.691 nan 8.310 nan 0.000 0.471 169 V N 6.319 126.215 119.914 -0.029 0.000 2.357 169 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 169 V C -0.355 175.720 176.094 -0.032 0.000 1.018 169 V CA -0.608 61.672 62.300 -0.033 0.000 0.841 169 V CB 1.578 33.374 31.823 -0.045 0.000 0.991 169 V HN 0.770 nan 8.190 nan 0.000 0.437 170 V N 7.044 126.945 119.914 -0.022 0.000 2.398 170 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 170 V C -0.124 175.960 176.094 -0.017 0.000 1.026 170 V CA -0.369 61.921 62.300 -0.016 0.000 0.868 170 V CB 1.727 33.545 31.823 -0.007 0.000 0.982 170 V HN 0.665 nan 8.190 nan 0.000 0.443 171 I N 6.181 126.743 120.570 -0.013 0.000 2.382 171 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 171 I C -0.559 175.562 176.117 0.007 0.000 1.002 171 I CA -0.453 60.844 61.300 -0.004 0.000 1.135 171 I CB 1.590 39.588 38.000 -0.004 0.000 1.288 171 I HN 0.349 nan 8.210 nan 0.000 0.448 172 L N 6.782 128.011 121.223 0.009 0.000 2.282 172 L HA 0.686 5.026 4.340 -0.000 0.000 0.287 172 L C 0.433 177.317 176.870 0.022 0.000 1.075 172 L CA -0.292 54.557 54.840 0.015 0.000 0.839 172 L CB 0.686 42.752 42.059 0.011 0.000 1.219 172 L HN 0.909 nan 8.230 nan 0.000 0.434 173 G N 1.581 110.399 108.800 0.029 0.000 3.313 173 G HA2 0.056 4.016 3.960 -0.000 0.000 0.659 173 G HA3 0.056 4.016 3.960 -0.000 0.000 0.659 173 G C 0.073 175.001 174.900 0.047 0.000 1.286 173 G CA -0.501 44.620 45.100 0.035 0.000 1.077 173 G HN 0.712 nan 8.290 nan 0.000 0.551 174 G N 0.502 109.334 108.800 0.053 0.000 3.448 174 G HA2 0.588 4.547 3.960 -0.000 0.000 0.261 174 G HA3 0.588 4.547 3.960 -0.000 0.000 0.261 174 G C 1.078 176.024 174.900 0.076 0.000 1.173 174 G CA 1.050 46.194 45.100 0.073 0.000 0.835 174 G HN 1.238 nan 8.290 nan 0.000 0.534 175 G N 0.094 108.930 108.800 0.060 0.000 2.468 175 G HA2 0.269 4.228 3.960 -0.000 0.000 0.264 175 G HA3 0.269 4.228 3.960 -0.000 0.000 0.264 175 G C 1.247 176.185 174.900 0.063 0.000 1.460 175 G CA 0.693 45.826 45.100 0.055 0.000 1.060 175 G HN 0.096 nan 8.290 nan 0.000 0.543 176 T N -0.407 114.179 114.554 0.053 0.000 2.746 176 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 176 T C 2.523 177.259 174.700 0.060 0.000 1.039 176 T CA 1.408 63.542 62.100 0.056 0.000 1.142 176 T CB -0.256 68.640 68.868 0.047 0.000 0.866 176 T HN 0.117 nan 8.240 nan 0.000 0.444 177 V N 1.415 121.361 119.914 0.053 0.000 2.307 177 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 177 V C 2.911 179.039 176.094 0.056 0.000 1.045 177 V CA 1.900 64.231 62.300 0.051 0.000 1.024 177 V CB -1.429 30.420 31.823 0.042 0.000 0.651 177 V HN 0.578 nan 8.190 nan 0.000 0.449 178 G N -0.227 108.608 108.800 0.059 0.000 2.446 178 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.217 178 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.217 178 G C 1.709 176.665 174.900 0.094 0.000 1.168 178 G CA 1.649 46.788 45.100 0.064 0.000 0.771 178 G HN 0.456 nan 8.290 nan 0.000 0.551 179 T N 0.970 115.597 114.554 0.121 0.000 2.788 179 T HA -0.117 4.232 4.350 -0.000 0.000 0.268 179 T C 2.286 177.095 174.700 0.183 0.000 1.044 179 T CA 1.535 63.745 62.100 0.184 0.000 1.139 179 T CB -0.299 68.662 68.868 0.156 0.000 0.867 179 T HN 0.358 nan 8.240 nan 0.000 0.454 180 N N 0.990 119.760 118.700 0.118 0.000 2.270 180 N HA 0.110 4.849 4.740 -0.000 0.000 0.181 180 N C 2.009 177.568 175.510 0.081 0.000 1.016 180 N CA 0.889 53.999 53.050 0.100 0.000 0.870 180 N CB -0.196 38.334 38.487 0.071 0.000 0.979 180 N HN 0.365 nan 8.380 nan 0.000 0.431 181 A N 0.774 123.632 122.820 0.063 0.000 1.898 181 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 181 A C 2.269 179.860 177.584 0.012 0.000 1.181 181 A CA 1.539 53.594 52.037 0.031 0.000 0.620 181 A CB -0.906 18.107 19.000 0.022 0.000 0.819 181 A HN 0.302 nan 8.150 nan 0.000 0.442 182 A N 0.063 122.897 122.820 0.023 0.000 1.883 182 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 182 A C 2.093 179.605 177.584 -0.120 0.000 1.186 182 A CA 1.967 53.953 52.037 -0.084 0.000 0.624 182 A CB -0.490 18.461 19.000 -0.081 0.000 0.822 182 A HN 0.541 nan 8.150 nan 0.000 0.444 183 K N -0.490 119.972 120.400 0.104 0.000 2.020 183 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 183 K C 1.834 178.455 176.600 0.035 0.000 1.050 183 K CA 1.710 58.092 56.287 0.159 0.000 0.929 183 K CB -0.359 32.269 32.500 0.214 0.000 0.714 183 K HN 0.405 nan 8.250 nan 0.000 0.443 184 I N 0.966 121.550 120.570 0.024 0.000 2.252 184 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 184 I C 2.487 178.585 176.117 -0.030 0.000 1.102 184 I CA 1.333 62.633 61.300 0.000 0.000 1.385 184 I CB -1.491 36.511 38.000 0.003 0.000 1.064 184 I HN 0.144 nan 8.210 nan 0.000 0.414 185 A N 0.835 123.625 122.820 -0.050 0.000 1.933 185 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 185 A C 2.444 179.974 177.584 -0.090 0.000 1.175 185 A CA 1.266 53.262 52.037 -0.068 0.000 0.628 185 A CB -0.830 18.123 19.000 -0.077 0.000 0.814 185 A HN 0.406 nan 8.150 nan 0.000 0.444 186 L N -0.657 120.486 121.223 -0.133 0.000 2.027 186 L HA -0.119 4.220 4.340 -0.000 0.000 0.206 186 L C 2.545 179.367 176.870 -0.080 0.000 1.074 186 L CA 1.768 56.517 54.840 -0.152 0.000 0.745 186 L CB -0.874 41.031 42.059 -0.257 0.000 0.898 186 L HN 0.469 nan 8.230 nan 0.000 0.433 187 G N -0.568 108.203 108.800 -0.049 0.000 2.448 187 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.219 187 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.219 187 G C 1.462 176.345 174.900 -0.027 0.000 1.127 187 G CA 0.433 45.519 45.100 -0.023 0.000 0.766 187 G HN 0.345 nan 8.290 nan 0.000 0.552 188 M N 0.075 119.654 119.600 -0.034 0.000 2.618 188 M HA 0.216 4.696 4.480 -0.000 0.000 0.240 188 M C 1.865 178.144 176.300 -0.035 0.000 1.123 188 M CA 0.784 56.065 55.300 -0.032 0.000 1.060 188 M CB 0.497 33.077 32.600 -0.034 0.000 1.535 188 M HN 0.374 nan 8.290 nan 0.000 0.507 189 G N 0.302 109.077 108.800 -0.041 0.000 2.179 189 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 189 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 189 G C 0.214 175.087 174.900 -0.046 0.000 0.990 189 G CA -0.064 45.011 45.100 -0.040 0.000 0.646 189 G HN 0.646 nan 8.290 nan 0.000 0.517 190 A N -0.024 122.764 122.820 -0.053 0.000 2.346 190 A HA 0.631 4.951 4.320 -0.000 0.000 0.252 190 A C 0.701 178.245 177.584 -0.066 0.000 1.089 190 A CA 0.760 52.765 52.037 -0.054 0.000 0.797 190 A CB 0.377 19.345 19.000 -0.054 0.000 1.047 190 A HN 0.764 nan 8.150 nan 0.000 0.494 191 Q N 1.433 121.199 119.800 -0.057 0.000 2.389 191 Q HA 0.418 4.758 4.340 -0.000 0.000 0.244 191 Q C -1.389 174.569 176.000 -0.070 0.000 1.056 191 Q CA -0.304 55.462 55.803 -0.061 0.000 0.908 191 Q CB 0.378 29.089 28.738 -0.046 0.000 1.273 191 Q HN 0.478 nan 8.270 nan 0.000 0.471 192 V N 4.230 124.083 119.914 -0.102 0.000 2.406 192 V HA 0.262 4.381 4.120 -0.000 0.000 0.272 192 V C 0.319 176.353 176.094 -0.101 0.000 1.043 192 V CA -0.290 61.939 62.300 -0.118 0.000 0.915 192 V CB 1.261 32.966 31.823 -0.197 0.000 0.988 192 V HN 0.788 nan 8.190 nan 0.000 0.466 193 T N 6.531 121.046 114.554 -0.065 0.000 2.809 193 T HA 0.655 5.004 4.350 -0.000 0.000 0.284 193 T C -0.899 173.783 174.700 -0.029 0.000 0.992 193 T CA -0.459 61.616 62.100 -0.041 0.000 0.957 193 T CB 0.889 69.747 68.868 -0.017 0.000 0.942 193 T HN 0.589 nan 8.240 nan 0.000 0.439 194 I N 5.448 126.007 120.570 -0.019 0.000 2.433 194 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 194 I C -1.725 174.403 176.117 0.018 0.000 1.001 194 I CA -1.322 59.980 61.300 0.003 0.000 1.119 194 I CB 1.206 39.217 38.000 0.017 0.000 1.289 194 I HN 0.613 nan 8.210 nan 0.000 0.438 195 L N 7.258 128.494 121.223 0.022 0.000 2.330 195 L HA 0.689 5.028 4.340 -0.000 0.000 0.271 195 L C -0.429 176.461 176.870 0.033 0.000 1.013 195 L CA -0.297 54.560 54.840 0.027 0.000 0.816 195 L CB 1.447 43.520 42.059 0.024 0.000 1.287 195 L HN 0.544 nan 8.230 nan 0.000 0.435 196 D N 0.047 120.469 120.400 0.038 0.000 2.663 196 D HA 0.183 4.823 4.640 -0.000 0.000 0.233 196 D C -0.161 176.167 176.300 0.047 0.000 1.240 196 D CA -0.405 53.619 54.000 0.040 0.000 0.774 196 D CB 2.608 43.433 40.800 0.043 0.000 1.443 196 D HN 0.209 nan 8.370 nan 0.000 0.441 197 V N 1.799 121.740 119.914 0.045 0.000 2.788 197 V HA -0.005 4.115 4.120 -0.000 0.000 0.251 197 V C 1.190 177.323 176.094 0.066 0.000 1.068 197 V CA 0.609 62.940 62.300 0.051 0.000 1.090 197 V CB -0.380 31.467 31.823 0.039 0.000 0.710 197 V HN 0.469 nan 8.190 nan 0.000 0.467 198 N N 0.010 118.746 118.700 0.061 0.000 2.408 198 N HA -0.005 4.735 4.740 -0.000 0.000 0.257 198 N C 1.054 176.617 175.510 0.087 0.000 1.064 198 N CA 0.026 53.119 53.050 0.072 0.000 0.952 198 N CB 0.623 39.140 38.487 0.050 0.000 1.093 198 N HN 0.388 nan 8.380 nan 0.000 0.490 199 H N 4.465 123.554 119.070 0.032 0.000 2.326 199 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 199 H C 0.946 176.302 175.328 0.047 0.000 1.081 199 H CA 1.576 57.646 56.048 0.037 0.000 1.334 199 H CB 0.663 30.442 29.762 0.029 0.000 1.385 199 H HN 0.590 nan 8.280 nan 0.000 0.504 200 K N 0.174 120.617 120.400 0.072 0.000 2.160 200 K HA -0.193 4.126 4.320 -0.000 0.000 0.206 200 K C 2.384 178.994 176.600 0.017 0.000 1.047 200 K CA 1.235 57.544 56.287 0.037 0.000 0.930 200 K CB 0.012 32.544 32.500 0.053 0.000 0.720 200 K HN 0.036 nan 8.250 nan 0.000 0.450 201 R N 1.444 121.956 120.500 0.020 0.000 2.092 201 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 201 R C 1.891 178.224 176.300 0.055 0.000 1.119 201 R CA 1.212 57.347 56.100 0.057 0.000 0.970 201 R CB -0.416 29.913 30.300 0.048 0.000 0.864 201 R HN 0.161 nan 8.270 nan 0.000 0.440 202 L N 0.018 121.214 121.223 -0.045 0.000 2.217 202 L HA -0.087 4.252 4.340 -0.000 0.000 0.211 202 L C 2.309 179.111 176.870 -0.114 0.000 1.107 202 L CA 1.143 55.935 54.840 -0.080 0.000 0.783 202 L CB -0.397 41.576 42.059 -0.143 0.000 0.919 202 L HN 0.309 nan 8.230 nan 0.000 0.442 203 Q N -0.930 118.768 119.800 -0.170 0.000 2.079 203 Q HA -0.234 4.105 4.340 -0.000 0.000 0.200 203 Q C 2.094 178.087 176.000 -0.012 0.000 0.974 203 Q CA 1.672 57.411 55.803 -0.107 0.000 0.840 203 Q CB -0.240 28.452 28.738 -0.076 0.000 0.898 203 Q HN 0.421 nan 8.270 nan 0.000 0.430 204 Y N 1.477 121.733 120.300 -0.074 0.000 2.145 204 Y HA -0.181 4.368 4.550 -0.000 0.000 0.286 204 Y C 1.826 177.682 175.900 -0.073 0.000 1.145 204 Y CA 1.264 59.326 58.100 -0.063 0.000 1.148 204 Y CB -0.248 38.178 38.460 -0.056 0.000 0.981 204 Y HN -0.005 nan 8.280 nan 0.000 0.507 205 L N -0.002 121.154 121.223 -0.111 0.000 2.127 205 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 205 L C 2.032 178.836 176.870 -0.110 0.000 1.089 205 L CA 1.869 56.620 54.840 -0.149 0.000 0.757 205 L CB -0.600 41.509 42.059 0.084 0.000 0.899 205 L HN 0.252 nan 8.230 nan 0.000 0.434 206 D N -0.236 120.119 120.400 -0.074 0.000 2.178 206 D HA -0.181 4.458 4.640 -0.000 0.000 0.202 206 D C 1.673 177.918 176.300 -0.092 0.000 0.974 206 D CA 0.895 54.876 54.000 -0.032 0.000 0.841 206 D CB 0.212 40.996 40.800 -0.026 0.000 0.953 206 D HN 0.184 nan 8.370 nan 0.000 0.478 207 D N -0.552 119.733 120.400 -0.192 0.000 2.097 207 D HA -0.132 4.507 4.640 -0.000 0.000 0.197 207 D C 2.275 178.399 176.300 -0.293 0.000 0.984 207 D CA 1.265 55.136 54.000 -0.215 0.000 0.826 207 D CB -0.485 40.176 40.800 -0.232 0.000 0.973 207 D HN 0.265 nan 8.370 nan 0.000 0.460 208 V N -0.851 118.746 119.914 -0.527 0.000 2.626 208 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 208 V C 1.233 177.029 176.094 -0.498 0.000 1.067 208 V CA 1.345 63.284 62.300 -0.600 0.000 1.081 208 V CB -0.594 30.686 31.823 -0.905 0.000 0.686 208 V HN -0.028 nan 8.190 nan 0.000 0.468 209 F N 1.481 121.345 119.950 -0.143 0.000 2.641 209 F HA 0.670 5.197 4.527 -0.000 0.000 0.302 209 F C 1.807 177.565 175.800 -0.070 0.000 1.098 209 F CA -0.023 57.924 58.000 -0.090 0.000 1.318 209 F CB 0.013 38.967 39.000 -0.076 0.000 1.035 209 F HN 0.430 nan 8.300 nan 0.000 0.551 210 G N 1.128 109.959 108.800 0.052 0.000 3.274 210 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.313 210 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.313 210 G C 1.256 176.177 174.900 0.036 0.000 1.295 210 G CA 0.287 45.404 45.100 0.028 0.000 1.004 210 G HN 0.832 nan 8.290 nan 0.000 0.614 211 G N -1.186 107.642 108.800 0.047 0.000 4.541 211 G HA2 0.414 4.374 3.960 -0.000 0.000 0.246 211 G HA3 0.414 4.374 3.960 -0.000 0.000 0.246 211 G C 0.879 175.792 174.900 0.021 0.000 1.034 211 G CA 1.001 46.120 45.100 0.032 0.000 0.818 211 G HN 0.657 nan 8.290 nan 0.000 0.359 212 R N -0.165 120.353 120.500 0.030 0.000 2.241 212 R HA 0.124 4.463 4.340 -0.000 0.000 0.224 212 R C 0.467 176.719 176.300 -0.081 0.000 1.101 212 R CA 0.685 56.775 56.100 -0.017 0.000 0.995 212 R CB 0.108 30.404 30.300 -0.006 0.000 0.870 212 R HN 0.248 nan 8.270 nan 0.000 0.463 213 V N 1.601 121.466 119.914 -0.081 0.000 2.459 213 V HA 0.274 4.393 4.120 -0.000 0.000 0.295 213 V C 0.032 176.093 176.094 -0.055 0.000 1.029 213 V CA -0.910 61.298 62.300 -0.153 0.000 0.874 213 V CB 1.971 33.591 31.823 -0.337 0.000 0.985 213 V HN 0.081 nan 8.190 nan 0.000 0.438 214 I N 4.577 125.113 120.570 -0.056 0.000 2.471 214 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 214 I C 0.643 176.755 176.117 -0.009 0.000 1.079 214 I CA 0.209 61.495 61.300 -0.023 0.000 1.398 214 I CB 1.159 39.145 38.000 -0.023 0.000 1.403 214 I HN 0.727 nan 8.210 nan 0.000 0.530 215 T N 5.665 120.223 114.554 0.008 0.000 2.771 215 T HA 0.702 5.052 4.350 -0.000 0.000 0.281 215 T C -0.554 174.160 174.700 0.022 0.000 0.982 215 T CA -0.782 61.328 62.100 0.016 0.000 0.978 215 T CB 1.265 70.141 68.868 0.014 0.000 0.930 215 T HN 0.341 nan 8.240 nan 0.000 0.447 216 L N 2.529 123.767 121.223 0.026 0.000 2.362 216 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 216 L C 0.335 177.233 176.870 0.046 0.000 1.002 216 L CA -1.087 53.774 54.840 0.036 0.000 0.818 216 L CB 2.406 44.482 42.059 0.030 0.000 1.298 216 L HN 0.709 nan 8.230 nan 0.000 0.420 217 T N 1.817 116.408 114.554 0.062 0.000 2.834 217 T HA 0.158 4.508 4.350 -0.000 0.000 0.298 217 T C 0.703 175.433 174.700 0.051 0.000 0.966 217 T CA -0.372 61.773 62.100 0.074 0.000 1.141 217 T CB 1.088 70.012 68.868 0.093 0.000 0.905 217 T HN 0.665 nan 8.240 nan 0.000 0.535 218 A N 4.316 127.164 122.820 0.047 0.000 3.110 218 A HA 0.301 4.621 4.320 -0.000 0.000 0.265 218 A C 1.281 178.883 177.584 0.031 0.000 1.962 218 A CA -0.528 51.530 52.037 0.035 0.000 1.493 218 A CB -1.175 17.845 19.000 0.033 0.000 0.941 218 A HN 0.850 nan 8.150 nan 0.000 0.610 219 T N -2.952 111.620 114.554 0.030 0.000 2.902 219 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 219 T C 0.800 175.512 174.700 0.019 0.000 0.992 219 T CA -0.276 61.839 62.100 0.024 0.000 1.015 219 T CB 1.002 69.885 68.868 0.024 0.000 1.044 219 T HN 0.509 nan 8.240 nan 0.000 0.520 220 E N 0.621 120.830 120.200 0.016 0.000 2.110 220 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 220 E C 2.439 179.046 176.600 0.012 0.000 0.988 220 E CA 1.134 57.541 56.400 0.012 0.000 0.804 220 E CB -0.411 29.295 29.700 0.010 0.000 0.745 220 E HN 0.790 nan 8.360 nan 0.000 0.458 221 A N 1.713 124.542 122.820 0.014 0.000 1.865 221 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 221 A C 1.848 179.443 177.584 0.019 0.000 1.191 221 A CA 1.968 54.015 52.037 0.016 0.000 0.623 221 A CB -0.827 18.184 19.000 0.017 0.000 0.826 221 A HN 0.228 nan 8.150 nan 0.000 0.444 222 N N -0.502 118.211 118.700 0.022 0.000 2.166 222 N HA -0.077 4.662 4.740 -0.000 0.000 0.186 222 N C 1.660 177.183 175.510 0.022 0.000 1.019 222 N CA 1.304 54.370 53.050 0.026 0.000 0.856 222 N CB -0.275 38.229 38.487 0.029 0.000 0.993 222 N HN 0.535 nan 8.380 nan 0.000 0.426 223 I N 0.990 121.570 120.570 0.016 0.000 2.202 223 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 223 I C 2.423 178.540 176.117 0.001 0.000 1.091 223 I CA 0.993 62.299 61.300 0.010 0.000 1.368 223 I CB -0.181 37.824 38.000 0.009 0.000 1.058 223 I HN 0.083 nan 8.210 nan 0.000 0.410 224 K N 1.666 122.065 120.400 -0.001 0.000 2.020 224 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 224 K C 2.065 178.649 176.600 -0.028 0.000 1.050 224 K CA 1.783 58.061 56.287 -0.014 0.000 0.929 224 K CB -0.014 32.481 32.500 -0.008 0.000 0.714 224 K HN 0.121 nan 8.250 nan 0.000 0.443 225 K N -0.293 120.106 120.400 -0.000 0.000 2.057 225 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 225 K C 2.263 178.891 176.600 0.046 0.000 1.050 225 K CA 1.513 57.814 56.287 0.024 0.000 0.935 225 K CB -0.057 32.490 32.500 0.080 0.000 0.715 225 K HN 0.042 nan 8.250 nan 0.000 0.439 226 S N 0.646 116.371 115.700 0.043 0.000 2.368 226 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 226 S C 2.075 176.682 174.600 0.012 0.000 1.030 226 S CA 1.166 59.393 58.200 0.046 0.000 0.999 226 S CB -0.198 63.018 63.200 0.027 0.000 0.844 226 S HN 0.036 nan 8.310 nan 0.000 0.459 227 V N 1.702 121.603 119.914 -0.022 0.000 2.427 227 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 227 V C 2.547 178.589 176.094 -0.087 0.000 1.051 227 V CA 1.767 64.040 62.300 -0.044 0.000 1.048 227 V CB -0.650 31.148 31.823 -0.042 0.000 0.666 227 V HN 0.496 nan 8.190 nan 0.000 0.456 228 Q N -0.671 119.035 119.800 -0.156 0.000 2.096 228 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 228 Q C 1.864 177.641 176.000 -0.371 0.000 0.982 228 Q CA 1.678 57.299 55.803 -0.302 0.000 0.850 228 Q CB -0.022 28.438 28.738 -0.463 0.000 0.901 228 Q HN 0.723 nan 8.270 nan 0.000 0.422 229 H N -1.308 117.754 119.070 -0.014 0.000 2.529 229 H HA 0.345 4.901 4.556 -0.000 0.000 0.277 229 H C -0.181 175.135 175.328 -0.020 0.000 1.004 229 H CA 0.413 56.451 56.048 -0.016 0.000 1.167 229 H CB 0.226 29.980 29.762 -0.014 0.000 1.445 229 H HN 0.174 nan 8.280 nan 0.000 0.554 230 A N 1.016 123.859 122.820 0.038 0.000 2.363 230 A HA 0.107 4.427 4.320 -0.000 0.000 0.270 230 A C 0.777 178.359 177.584 -0.004 0.000 1.121 230 A CA -0.383 51.663 52.037 0.014 0.000 0.800 230 A CB 0.636 19.631 19.000 -0.010 0.000 1.052 230 A HN 0.192 nan 8.150 nan 0.000 0.493 231 D N 0.492 120.890 120.400 -0.003 0.000 2.240 231 D HA 0.056 4.696 4.640 -0.000 0.000 0.206 231 D C -0.179 176.108 176.300 -0.022 0.000 0.963 231 D CA 0.956 54.950 54.000 -0.010 0.000 0.863 231 D CB 0.318 41.114 40.800 -0.005 0.000 0.973 231 D HN 0.359 nan 8.370 nan 0.000 0.501 232 L N 1.326 122.534 121.223 -0.025 0.000 2.406 232 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 232 L C -1.687 175.161 176.870 -0.037 0.000 0.980 232 L CA -0.929 53.892 54.840 -0.032 0.000 0.831 232 L CB 1.951 43.995 42.059 -0.026 0.000 1.253 232 L HN -0.244 nan 8.230 nan 0.000 0.406 233 L N 6.542 127.735 121.223 -0.051 0.000 2.305 233 L HA 0.662 5.002 4.340 -0.000 0.000 0.284 233 L C -1.235 175.612 176.870 -0.039 0.000 1.013 233 L CA -0.054 54.757 54.840 -0.047 0.000 0.819 233 L CB 1.205 43.225 42.059 -0.064 0.000 1.227 233 L HN 0.583 nan 8.230 nan 0.000 0.417 234 I N 5.318 125.874 120.570 -0.023 0.000 2.354 234 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 234 I C 0.642 176.759 176.117 -0.000 0.000 1.007 234 I CA -0.588 60.706 61.300 -0.010 0.000 1.167 234 I CB 1.593 39.589 38.000 -0.006 0.000 1.320 234 I HN 0.786 nan 8.210 nan 0.000 0.458 235 G N 4.718 113.521 108.800 0.006 0.000 2.339 235 G HA2 0.565 4.525 3.960 -0.000 0.000 0.287 235 G HA3 0.565 4.525 3.960 -0.000 0.000 0.287 235 G C -0.135 174.777 174.900 0.020 0.000 1.163 235 G CA -0.272 44.835 45.100 0.012 0.000 0.872 235 G HN 0.759 nan 8.290 nan 0.000 0.464 236 A N 3.004 125.837 122.820 0.022 0.000 3.266 236 A HA 0.640 4.960 4.320 -0.000 0.000 0.310 236 A C 0.186 177.786 177.584 0.026 0.000 1.066 236 A CA -0.330 51.722 52.037 0.026 0.000 0.839 236 A CB 0.319 19.337 19.000 0.031 0.000 1.192 236 A HN 0.860 nan 8.150 nan 0.000 0.496 237 V N -0.470 119.457 119.914 0.023 0.000 6.115 237 V HA 0.846 4.966 4.120 -0.000 0.000 0.076 237 V C 1.391 177.496 176.094 0.018 0.000 0.976 237 V CA 0.109 62.422 62.300 0.022 0.000 1.228 237 V CB -0.805 31.030 31.823 0.020 0.000 2.358 237 V HN 2.238 nan 8.190 nan 0.000 0.383 247 L N -0.276 120.955 121.223 0.013 0.000 2.375 247 L HA 0.620 4.960 4.340 -0.000 0.000 0.215 247 L C 1.009 177.885 176.870 0.011 0.000 1.108 247 L CA 1.385 56.233 54.840 0.012 0.000 0.830 247 L CB 0.146 42.212 42.059 0.013 0.000 0.959 247 L HN 0.332 nan 8.230 nan 0.000 0.457 248 V N 1.013 120.934 119.914 0.013 0.000 2.462 248 V HA 0.446 4.566 4.120 -0.000 0.000 0.288 248 V C 0.361 176.467 176.094 0.020 0.000 1.020 248 V CA -0.360 61.946 62.300 0.011 0.000 0.857 248 V CB 1.215 33.042 31.823 0.007 0.000 1.013 248 V HN 0.597 nan 8.190 nan 0.000 0.431 249 T N 1.569 116.133 114.554 0.016 0.000 2.882 249 T HA 0.312 4.661 4.350 -0.000 0.000 0.287 249 T C 1.262 175.978 174.700 0.027 0.000 1.014 249 T CA -0.535 61.577 62.100 0.020 0.000 1.049 249 T CB 0.903 69.779 68.868 0.013 0.000 1.001 249 T HN 0.762 nan 8.240 nan 0.000 0.525 250 R N 0.954 121.473 120.500 0.032 0.000 2.341 250 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 250 R C 0.691 177.006 176.300 0.025 0.000 1.082 250 R CA 1.114 57.237 56.100 0.039 0.000 1.017 250 R CB -0.475 29.845 30.300 0.033 0.000 0.860 250 R HN 0.617 nan 8.270 nan 0.000 0.473 251 D N 1.577 121.987 120.400 0.016 0.000 2.110 251 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 251 D C 2.053 178.354 176.300 0.002 0.000 0.975 251 D CA 1.373 55.377 54.000 0.008 0.000 0.839 251 D CB -0.112 40.690 40.800 0.005 0.000 0.996 251 D HN 0.312 nan 8.370 nan 0.000 0.464 252 M N 0.295 119.895 119.600 0.000 0.000 2.213 252 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 252 M C 2.208 178.500 176.300 -0.014 0.000 1.062 252 M CA 0.584 55.877 55.300 -0.012 0.000 1.105 252 M CB -0.180 32.412 32.600 -0.013 0.000 1.385 252 M HN -0.033 nan 8.290 nan 0.000 0.417 253 L N 0.862 122.088 121.223 0.004 0.000 1.997 253 L HA -0.259 4.080 4.340 -0.000 0.000 0.216 253 L C 2.851 179.722 176.870 0.000 0.000 1.074 253 L CA 2.417 57.264 54.840 0.012 0.000 0.763 253 L CB -0.815 41.278 42.059 0.058 0.000 0.890 253 L HN 0.451 nan 8.230 nan 0.000 0.434 254 S N -1.475 114.227 115.700 0.004 0.000 2.440 254 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 254 S C 1.882 176.471 174.600 -0.018 0.000 1.010 254 S CA 1.311 59.510 58.200 -0.002 0.000 0.972 254 S CB -0.826 62.375 63.200 0.001 0.000 0.774 254 S HN 0.491 nan 8.310 nan 0.000 0.501 255 L N 0.001 121.204 121.223 -0.033 0.000 2.418 255 L HA 0.228 4.568 4.340 -0.000 0.000 0.218 255 L C 1.046 177.870 176.870 -0.077 0.000 1.125 255 L CA 0.236 55.040 54.840 -0.060 0.000 0.835 255 L CB -0.459 41.553 42.059 -0.077 0.000 0.953 255 L HN 0.329 nan 8.230 nan 0.000 0.454 256 M N 1.229 120.793 119.600 -0.060 0.000 2.233 256 M HA 0.159 4.639 4.480 -0.000 0.000 0.350 256 M C 0.218 176.494 176.300 -0.041 0.000 1.176 256 M CA -0.054 55.209 55.300 -0.061 0.000 1.150 256 M CB 0.816 33.379 32.600 -0.061 0.000 1.530 256 M HN 0.037 nan 8.290 nan 0.000 0.459 257 K N 1.684 122.064 120.400 -0.034 0.000 2.319 257 K HA 0.119 4.439 4.320 -0.000 0.000 0.265 257 K C -0.214 176.379 176.600 -0.012 0.000 1.000 257 K CA -0.467 55.812 56.287 -0.014 0.000 0.943 257 K CB 0.206 32.706 32.500 -0.000 0.000 0.950 257 K HN 0.668 nan 8.250 nan 0.000 0.485 258 E N 0.523 120.721 120.200 -0.003 0.000 2.360 258 E HA 0.235 4.585 4.350 -0.000 0.000 0.269 258 E C 0.509 177.110 176.600 0.002 0.000 1.022 258 E CA -0.239 56.161 56.400 0.001 0.000 0.887 258 E CB 0.691 30.395 29.700 0.007 0.000 0.990 258 E HN 0.839 nan 8.360 nan 0.000 0.426 259 G N 2.111 110.913 108.800 0.002 0.000 2.259 259 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 259 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 259 G C 0.444 175.344 174.900 -0.001 0.000 1.001 259 G CA -0.195 44.910 45.100 0.008 0.000 0.627 259 G HN 1.035 nan 8.290 nan 0.000 0.501 260 A N 0.207 123.016 122.820 -0.018 0.000 2.520 260 A HA 0.625 4.945 4.320 -0.000 0.000 0.235 260 A C 0.783 178.330 177.584 -0.061 0.000 1.065 260 A CA 0.907 52.923 52.037 -0.035 0.000 0.764 260 A CB 0.561 19.532 19.000 -0.047 0.000 1.002 260 A HN 2.041 nan 8.150 nan 0.000 0.502 261 V N 0.891 120.767 119.914 -0.063 0.000 2.864 261 V HA 0.834 4.954 4.120 -0.000 0.000 0.314 261 V C -0.520 175.493 176.094 -0.134 0.000 1.073 261 V CA -0.907 61.336 62.300 -0.095 0.000 0.956 261 V CB 1.646 33.461 31.823 -0.013 0.000 1.023 261 V HN 0.694 nan 8.190 nan 0.000 0.435 262 I N 3.711 124.156 120.570 -0.209 0.000 2.465 262 I HA 0.594 4.764 4.170 -0.000 0.000 0.291 262 I C -1.008 175.054 176.117 -0.092 0.000 1.014 262 I CA -0.948 60.238 61.300 -0.191 0.000 1.093 262 I CB 2.213 40.004 38.000 -0.348 0.000 1.267 262 I HN 0.457 nan 8.210 nan 0.000 0.431 263 V N 4.420 124.317 119.914 -0.028 0.000 2.380 263 V HA 0.277 4.396 4.120 -0.000 0.000 0.286 263 V C -0.792 175.333 176.094 0.051 0.000 1.015 263 V CA -0.460 61.872 62.300 0.055 0.000 0.834 263 V CB 1.721 33.556 31.823 0.020 0.000 1.009 263 V HN 0.619 nan 8.190 nan 0.000 0.428 264 D N 3.848 124.291 120.400 0.071 0.000 2.454 264 D HA 0.330 4.970 4.640 -0.000 0.000 0.225 264 D C 0.911 177.248 176.300 0.061 0.000 1.081 264 D CA -0.195 53.836 54.000 0.051 0.000 0.864 264 D CB 2.074 42.900 40.800 0.043 0.000 1.040 264 D HN 0.213 nan 8.370 nan 0.000 0.517 265 V N 3.268 123.214 119.914 0.053 0.000 2.332 265 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 265 V C 1.739 177.851 176.094 0.030 0.000 1.055 265 V CA 1.611 63.942 62.300 0.050 0.000 1.038 265 V CB -1.057 30.791 31.823 0.042 0.000 0.651 265 V HN 0.687 nan 8.190 nan 0.000 0.450 287 V N 1.445 121.407 119.914 0.080 0.000 2.628 287 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 287 V C -0.901 175.233 176.094 0.066 0.000 1.045 287 V CA -0.963 61.359 62.300 0.038 0.000 0.905 287 V CB 1.580 33.436 31.823 0.055 0.000 0.997 287 V HN 0.738 nan 8.190 nan 0.000 0.436 288 V N 2.558 122.513 119.914 0.068 0.000 2.559 288 V HA 0.462 4.582 4.120 -0.000 0.000 0.289 288 V C -0.326 175.828 176.094 0.099 0.000 1.036 288 V CA -0.494 61.844 62.300 0.064 0.000 0.887 288 V CB 1.238 33.037 31.823 -0.040 0.000 1.022 288 V HN 0.923 nan 8.190 nan 0.000 0.442 289 D N 3.568 124.003 120.400 0.059 0.000 3.077 289 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 289 D C 1.347 177.668 176.300 0.034 0.000 1.125 289 D CA 2.539 56.565 54.000 0.044 0.000 0.970 289 D CB -1.276 39.552 40.800 0.046 0.000 1.110 289 D HN 1.537 nan 8.370 nan 0.000 0.419 290 G N -2.060 106.763 108.800 0.038 0.000 2.213 290 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.226 290 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.226 290 G C 0.265 175.177 174.900 0.019 0.000 0.992 290 G CA 0.061 45.176 45.100 0.026 0.000 0.632 290 G HN 0.693 nan 8.290 nan 0.000 0.511 291 V N 2.101 122.030 119.914 0.024 0.000 2.461 291 V HA 0.502 4.621 4.120 -0.000 0.000 0.275 291 V C 0.958 177.041 176.094 -0.018 0.000 1.047 291 V CA -0.600 61.684 62.300 -0.026 0.000 0.955 291 V CB 1.673 33.452 31.823 -0.073 0.000 0.988 291 V HN 0.295 nan 8.190 nan 0.000 0.471 292 V N 5.504 125.374 119.914 -0.074 0.000 2.455 292 V HA 0.224 4.344 4.120 -0.000 0.000 0.273 292 V C -0.072 175.885 176.094 -0.229 0.000 1.045 292 V CA -0.421 61.826 62.300 -0.089 0.000 0.976 292 V CB 0.160 31.960 31.823 -0.038 0.000 0.993 292 V HN 0.841 nan 8.190 nan 0.000 0.475 293 H N 3.525 122.320 119.070 -0.460 0.000 2.473 293 H HA 0.430 4.986 4.556 -0.000 0.000 0.327 293 H C -0.784 174.293 175.328 -0.419 0.000 1.105 293 H CA -0.451 55.292 56.048 -0.508 0.000 1.280 293 H CB 0.888 30.092 29.762 -0.929 0.000 1.450 293 H HN 0.665 nan 8.280 nan 0.000 0.492 294 Y N 1.963 122.096 120.300 -0.278 0.000 2.402 294 Y HA 0.460 5.010 4.550 -0.000 0.000 0.332 294 Y C -0.040 175.796 175.900 -0.107 0.000 0.960 294 Y CA -0.953 56.964 58.100 -0.305 0.000 1.228 294 Y CB 0.813 39.041 38.460 -0.385 0.000 1.120 294 Y HN 0.777 nan 8.280 nan 0.000 0.491 295 G N 5.260 113.740 108.800 -0.533 0.000 3.678 295 G HA2 0.504 4.464 3.960 -0.000 0.000 0.344 295 G HA3 0.504 4.464 3.960 -0.000 0.000 0.344 295 G C -1.813 172.799 174.900 -0.479 0.000 1.450 295 G CA -0.445 44.448 45.100 -0.345 0.000 1.078 295 G HN 0.483 nan 8.290 nan 0.000 0.474 296 V N 2.386 121.888 119.914 -0.686 0.000 2.380 296 V HA 0.418 4.537 4.120 -0.000 0.000 0.272 296 V C 1.238 177.266 176.094 -0.110 0.000 1.011 296 V CA -0.168 61.905 62.300 -0.378 0.000 0.826 296 V CB 0.375 31.968 31.823 -0.382 0.000 1.040 296 V HN 0.818 nan 8.190 nan 0.000 0.441 297 A N 4.373 127.151 122.820 -0.070 0.000 2.459 297 A HA -0.304 4.016 4.320 -0.000 0.000 0.242 297 A C 1.328 178.927 177.584 0.025 0.000 1.846 297 A CA 2.663 54.687 52.037 -0.022 0.000 1.011 297 A CB -0.798 18.182 19.000 -0.034 0.000 0.686 297 A HN 0.829 nan 8.150 nan 0.000 0.510 298 N N 0.536 119.252 118.700 0.027 0.000 2.498 298 N HA 0.243 4.983 4.740 -0.000 0.000 0.277 298 N C 0.921 176.482 175.510 0.085 0.000 1.208 298 N CA 0.306 53.382 53.050 0.043 0.000 1.029 298 N CB -0.192 38.314 38.487 0.032 0.000 1.403 298 N HN 0.492 nan 8.380 nan 0.000 0.500 299 M N 2.692 122.354 119.600 0.105 0.000 2.159 299 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 299 M C -0.705 175.648 176.300 0.087 0.000 1.063 299 M CA 1.336 56.710 55.300 0.124 0.000 1.110 299 M CB -0.920 31.749 32.600 0.114 0.000 1.374 299 M HN 0.320 nan 8.290 nan 0.000 0.411 300 P HA -0.086 nan 4.420 nan 0.000 0.223 300 P C 1.184 178.525 177.300 0.069 0.000 1.144 300 P CA 1.402 64.541 63.100 0.065 0.000 0.783 300 P CB -0.318 31.417 31.700 0.058 0.000 0.771 301 G N -0.258 108.585 108.800 0.071 0.000 2.572 301 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.216 301 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.216 301 G C 1.452 176.396 174.900 0.074 0.000 1.133 301 G CA 0.599 45.742 45.100 0.071 0.000 0.791 301 G HN 0.299 nan 8.290 nan 0.000 0.538 302 A N 0.202 123.069 122.820 0.079 0.000 2.119 302 A HA 0.315 4.634 4.320 -0.000 0.000 0.216 302 A C 1.419 179.040 177.584 0.062 0.000 1.152 302 A CA 1.331 53.413 52.037 0.075 0.000 0.708 302 A CB -0.053 18.996 19.000 0.083 0.000 0.805 302 A HN 0.844 nan 8.150 nan 0.000 0.460 303 V N -3.618 116.334 119.914 0.063 0.000 2.454 303 V HA 0.291 4.411 4.120 -0.000 0.000 0.255 303 V C -1.686 174.452 176.094 0.073 0.000 1.009 303 V CA -1.155 61.182 62.300 0.061 0.000 1.149 303 V CB 0.560 32.416 31.823 0.055 0.000 1.418 303 V HN 0.152 nan 8.190 nan 0.000 0.567 304 P HA -0.285 nan 4.420 nan 0.000 0.216 304 P C 1.607 178.960 177.300 0.090 0.000 1.157 304 P CA 1.812 64.956 63.100 0.074 0.000 0.880 304 P CB 0.414 32.154 31.700 0.067 0.000 0.791 305 R N -0.607 119.960 120.500 0.111 0.000 2.073 305 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 305 R C 2.386 178.842 176.300 0.261 0.000 1.134 305 R CA 2.246 58.455 56.100 0.182 0.000 0.952 305 R CB -0.870 29.538 30.300 0.179 0.000 0.850 305 R HN 0.114 nan 8.270 nan 0.000 0.433 306 T N 0.168 114.827 114.554 0.175 0.000 2.674 306 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 306 T C 1.893 176.693 174.700 0.166 0.000 1.039 306 T CA 1.783 63.983 62.100 0.168 0.000 1.150 306 T CB -0.227 68.696 68.868 0.092 0.000 0.864 306 T HN 0.316 nan 8.240 nan 0.000 0.427 307 S N 1.183 116.952 115.700 0.115 0.000 2.365 307 S HA -0.169 4.300 4.470 -0.000 0.000 0.225 307 S C 2.345 176.986 174.600 0.068 0.000 1.039 307 S CA 1.693 59.946 58.200 0.089 0.000 1.033 307 S CB -0.910 62.337 63.200 0.080 0.000 0.887 307 S HN 0.522 nan 8.310 nan 0.000 0.447 308 T N 1.717 116.298 114.554 0.045 0.000 2.684 308 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 308 T C 1.429 176.047 174.700 -0.137 0.000 1.036 308 T CA 1.479 63.537 62.100 -0.070 0.000 1.148 308 T CB -0.512 68.268 68.868 -0.147 0.000 0.863 308 T HN 0.359 nan 8.240 nan 0.000 0.436 309 F N 1.321 121.271 119.950 0.000 0.000 2.186 309 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 309 F C 2.602 178.393 175.800 -0.016 0.000 1.090 309 F CA 0.760 58.754 58.000 -0.010 0.000 1.307 309 F CB -0.641 38.354 39.000 -0.008 0.000 1.019 309 F HN 0.119 nan 8.300 nan 0.000 0.489 310 A N -0.078 122.838 122.820 0.159 0.000 1.877 310 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 310 A C 2.082 179.679 177.584 0.021 0.000 1.186 310 A CA 1.777 53.865 52.037 0.086 0.000 0.620 310 A CB -1.033 18.014 19.000 0.078 0.000 0.822 310 A HN 0.359 nan 8.150 nan 0.000 0.443 311 L N 0.273 121.484 121.223 -0.020 0.000 2.023 311 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 311 L C 2.702 179.463 176.870 -0.181 0.000 1.073 311 L CA 3.007 57.776 54.840 -0.118 0.000 0.745 311 L CB -1.056 40.921 42.059 -0.138 0.000 0.900 311 L HN 0.528 nan 8.230 nan 0.000 0.435 312 T N -3.239 111.222 114.554 -0.155 0.000 2.915 312 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 312 T C 1.734 176.388 174.700 -0.077 0.000 1.071 312 T CA 1.228 63.238 62.100 -0.150 0.000 1.132 312 T CB -0.670 68.094 68.868 -0.173 0.000 0.878 312 T HN 0.321 nan 8.240 nan 0.000 0.479 313 N N 1.219 119.905 118.700 -0.023 0.000 2.331 313 N HA -0.014 4.726 4.740 -0.000 0.000 0.180 313 N C 2.035 177.543 175.510 -0.004 0.000 1.019 313 N CA 0.806 53.865 53.050 0.015 0.000 0.881 313 N CB -0.206 38.316 38.487 0.059 0.000 0.972 313 N HN 0.462 nan 8.380 nan 0.000 0.435 314 Q N -0.496 119.291 119.800 -0.021 0.000 2.204 314 Q HA 0.064 4.404 4.340 -0.000 0.000 0.198 314 Q C 2.048 178.078 176.000 0.051 0.000 0.946 314 Q CA 1.264 57.072 55.803 0.008 0.000 0.859 314 Q CB -0.756 27.981 28.738 -0.002 0.000 0.946 314 Q HN 0.577 nan 8.270 nan 0.000 0.474 315 T N -0.694 113.827 114.554 -0.056 0.000 2.942 315 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 315 T C 1.923 176.680 174.700 0.095 0.000 1.062 315 T CA 0.556 62.643 62.100 -0.022 0.000 1.139 315 T CB -0.375 68.244 68.868 -0.415 0.000 0.883 315 T HN 0.050 nan 8.240 nan 0.000 0.468 316 L N 2.907 124.137 121.223 0.012 0.000 2.010 316 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 316 L C -0.788 176.100 176.870 0.029 0.000 1.077 316 L CA 2.163 57.016 54.840 0.020 0.000 0.773 316 L CB -1.452 40.603 42.059 -0.006 0.000 0.892 316 L HN 0.164 nan 8.230 nan 0.000 0.436 317 P HA -0.201 nan 4.420 nan 0.000 0.216 317 P C 1.169 178.396 177.300 -0.122 0.000 1.153 317 P CA 1.733 64.758 63.100 -0.125 0.000 0.858 317 P CB -0.180 31.369 31.700 -0.252 0.000 0.789 318 Y N -1.286 119.065 120.300 0.085 0.000 2.263 318 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 318 Y C 2.333 178.307 175.900 0.125 0.000 1.130 318 Y CA 0.748 58.925 58.100 0.128 0.000 1.179 318 Y CB -1.385 37.240 38.460 0.275 0.000 0.998 318 Y HN -0.248 nan 8.280 nan 0.000 0.532 319 V N -0.665 119.445 119.914 0.326 0.000 2.490 319 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 319 V C 2.131 178.245 176.094 0.032 0.000 1.061 319 V CA 1.188 63.614 62.300 0.209 0.000 1.064 319 V CB -0.677 31.251 31.823 0.174 0.000 0.670 319 V HN 0.267 nan 8.190 nan 0.000 0.461 320 L N -0.410 120.817 121.223 0.007 0.000 2.093 320 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 320 L C 2.386 179.230 176.870 -0.044 0.000 1.085 320 L CA 1.707 56.514 54.840 -0.055 0.000 0.755 320 L CB -0.807 41.233 42.059 -0.031 0.000 0.904 320 L HN 0.191 nan 8.230 nan 0.000 0.435 321 K N -0.669 119.725 120.400 -0.011 0.000 2.103 321 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 321 K C 2.113 178.706 176.600 -0.012 0.000 1.052 321 K CA 0.965 57.250 56.287 -0.004 0.000 0.945 321 K CB -0.318 32.187 32.500 0.008 0.000 0.722 321 K HN 0.288 nan 8.250 nan 0.000 0.443 322 L N 0.300 121.506 121.223 -0.029 0.000 2.072 322 L HA -0.086 4.253 4.340 -0.000 0.000 0.205 322 L C 2.422 179.259 176.870 -0.054 0.000 1.079 322 L CA 1.167 55.969 54.840 -0.063 0.000 0.752 322 L CB -0.528 41.459 42.059 -0.120 0.000 0.906 322 L HN 0.038 nan 8.230 nan 0.000 0.436 323 A N -0.722 122.037 122.820 -0.100 0.000 2.067 323 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 323 A C 2.271 179.879 177.584 0.039 0.000 1.158 323 A CA 1.641 53.577 52.037 -0.168 0.000 0.661 323 A CB -0.346 18.298 19.000 -0.593 0.000 0.801 323 A HN 0.493 nan 8.150 nan 0.000 0.452 324 E N -0.568 119.662 120.200 0.050 0.000 2.216 324 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 324 E C 0.799 177.445 176.600 0.077 0.000 0.973 324 E CA 0.608 57.093 56.400 0.141 0.000 0.851 324 E CB 0.105 29.864 29.700 0.098 0.000 0.804 324 E HN 0.540 nan 8.360 nan 0.000 0.477 325 K N -0.065 120.356 120.400 0.034 0.000 2.564 325 K HA 0.224 4.544 4.320 -0.000 0.000 0.201 325 K C 0.480 177.081 176.600 0.001 0.000 1.086 325 K CA 0.189 56.487 56.287 0.018 0.000 1.062 325 K CB 1.599 34.104 32.500 0.008 0.000 0.849 325 K HN 0.226 nan 8.250 nan 0.000 0.529 326 G N 2.152 110.951 108.800 -0.002 0.000 2.602 326 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.306 326 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.306 326 G C 0.765 175.637 174.900 -0.046 0.000 1.301 326 G CA 0.377 45.466 45.100 -0.019 0.000 0.974 326 G HN 0.206 nan 8.290 nan 0.000 0.547 327 L N 0.770 121.963 121.223 -0.050 0.000 2.353 327 L HA -0.028 4.311 4.340 -0.000 0.000 0.220 327 L C 2.382 179.212 176.870 -0.066 0.000 1.133 327 L CA 1.300 56.090 54.840 -0.083 0.000 0.798 327 L CB -0.424 41.578 42.059 -0.095 0.000 0.922 327 L HN 0.447 nan 8.230 nan 0.000 0.445 328 D N 0.342 120.720 120.400 -0.037 0.000 2.263 328 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 328 D C 2.162 178.448 176.300 -0.024 0.000 0.971 328 D CA 1.204 55.189 54.000 -0.025 0.000 0.867 328 D CB 0.257 41.051 40.800 -0.011 0.000 0.929 328 D HN 0.350 nan 8.370 nan 0.000 0.492 329 A N 0.667 123.470 122.820 -0.029 0.000 1.858 329 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 329 A C 2.229 179.803 177.584 -0.017 0.000 1.190 329 A CA 0.971 52.998 52.037 -0.017 0.000 0.617 329 A CB -0.722 18.264 19.000 -0.024 0.000 0.827 329 A HN 0.163 nan 8.150 nan 0.000 0.443 330 L N -0.408 120.784 121.223 -0.052 0.000 2.079 330 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 330 L C 2.312 179.162 176.870 -0.033 0.000 1.081 330 L CA 1.291 56.097 54.840 -0.056 0.000 0.752 330 L CB -0.470 41.526 42.059 -0.106 0.000 0.896 330 L HN 0.359 nan 8.230 nan 0.000 0.433 331 L N -1.088 120.114 121.223 -0.036 0.000 2.465 331 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 331 L C 1.670 178.536 176.870 -0.007 0.000 1.145 331 L CA 0.701 55.527 54.840 -0.023 0.000 0.834 331 L CB -0.293 41.751 42.059 -0.025 0.000 0.944 331 L HN 0.352 nan 8.230 nan 0.000 0.451 332 E N -1.082 119.118 120.200 -0.001 0.000 2.498 332 E HA 0.031 4.381 4.350 -0.000 0.000 0.203 332 E C -0.135 176.478 176.600 0.021 0.000 1.013 332 E CA -0.056 56.349 56.400 0.008 0.000 0.927 332 E CB 0.613 30.317 29.700 0.006 0.000 1.012 332 E HN 0.133 nan 8.360 nan 0.000 0.482 333 D N -0.045 120.373 120.400 0.030 0.000 2.386 333 D HA 0.224 4.864 4.640 -0.000 0.000 0.247 333 D C 0.559 176.890 176.300 0.052 0.000 1.336 333 D CA -0.186 53.848 54.000 0.057 0.000 0.976 333 D CB 1.311 42.173 40.800 0.105 0.000 1.257 333 D HN -0.012 nan 8.370 nan 0.000 0.570 334 A N 3.645 126.492 122.820 0.044 0.000 1.884 334 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 334 A C 2.139 179.750 177.584 0.044 0.000 1.197 334 A CA 2.431 54.490 52.037 0.036 0.000 0.637 334 A CB -0.641 18.379 19.000 0.033 0.000 0.827 334 A HN 0.648 nan 8.150 nan 0.000 0.450 335 A N -0.639 122.221 122.820 0.067 0.000 1.859 335 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 335 A C 2.206 179.812 177.584 0.037 0.000 1.198 335 A CA 1.979 54.058 52.037 0.071 0.000 0.629 335 A CB -0.821 18.253 19.000 0.123 0.000 0.830 335 A HN 0.903 nan 8.150 nan 0.000 0.446 336 L N -0.440 120.820 121.223 0.062 0.000 2.042 336 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 336 L C 2.304 179.152 176.870 -0.036 0.000 1.076 336 L CA 1.804 56.629 54.840 -0.025 0.000 0.749 336 L CB -0.463 41.642 42.059 0.077 0.000 0.893 336 L HN 0.470 nan 8.230 nan 0.000 0.432 337 L N -0.308 120.910 121.223 -0.008 0.000 1.997 337 L HA -0.329 4.011 4.340 -0.000 0.000 0.216 337 L C 2.520 179.390 176.870 0.000 0.000 1.074 337 L CA 1.965 56.794 54.840 -0.018 0.000 0.763 337 L CB -0.414 41.643 42.059 -0.004 0.000 0.890 337 L HN 0.377 nan 8.230 nan 0.000 0.434 338 K N -0.558 119.855 120.400 0.022 0.000 2.360 338 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 338 K C 1.713 178.362 176.600 0.082 0.000 1.046 338 K CA 0.972 57.289 56.287 0.051 0.000 0.940 338 K CB -0.402 32.127 32.500 0.048 0.000 0.748 338 K HN 0.510 nan 8.250 nan 0.000 0.465 339 G N 1.336 110.158 108.800 0.037 0.000 2.679 339 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 339 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 339 G C 0.386 175.312 174.900 0.044 0.000 1.137 339 G CA -0.186 44.943 45.100 0.049 0.000 0.787 339 G HN 0.103 nan 8.290 nan 0.000 0.534 340 L N 0.706 121.948 121.223 0.031 0.000 2.331 340 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 340 L C 0.481 177.413 176.870 0.103 0.000 1.106 340 L CA -0.150 54.704 54.840 0.023 0.000 0.824 340 L CB 1.217 43.260 42.059 -0.027 0.000 1.142 340 L HN -0.090 nan 8.230 nan 0.000 0.443 341 N N 0.780 119.536 118.700 0.094 0.000 2.474 341 N HA 0.136 4.876 4.740 -0.000 0.000 0.224 341 N C -0.670 174.916 175.510 0.125 0.000 1.092 341 N CA 0.805 53.939 53.050 0.140 0.000 0.844 341 N CB 0.596 39.131 38.487 0.080 0.000 1.381 341 N HN 0.743 nan 8.380 nan 0.000 0.458 342 T N -1.937 112.672 114.554 0.093 0.000 2.921 342 T HA 0.425 4.775 4.350 -0.000 0.000 0.297 342 T C -1.396 173.388 174.700 0.141 0.000 1.013 342 T CA -0.637 61.519 62.100 0.093 0.000 0.990 342 T CB 1.991 70.890 68.868 0.052 0.000 1.023 342 T HN 0.158 nan 8.240 nan 0.000 0.447 343 H N 2.260 121.331 119.070 0.002 0.000 3.083 343 H HA 0.247 4.803 4.556 -0.000 0.000 0.339 343 H C -0.687 174.635 175.328 -0.011 0.000 1.020 343 H CA -0.735 55.309 56.048 -0.008 0.000 1.360 343 H CB 0.970 30.725 29.762 -0.013 0.000 1.811 343 H HN 0.937 nan 8.280 nan 0.000 0.493 344 K N 3.360 123.563 120.400 -0.329 0.000 3.278 344 K HA -0.232 4.088 4.320 -0.000 0.000 0.270 344 K C 0.918 177.439 176.600 -0.132 0.000 0.955 344 K CA 0.902 57.020 56.287 -0.281 0.000 0.723 344 K CB -1.445 30.805 32.500 -0.417 0.000 1.382 344 K HN 1.094 nan 8.250 nan 0.000 0.461 345 G N -0.173 108.582 108.800 -0.075 0.000 2.196 345 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.268 345 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.268 345 G C -0.031 174.857 174.900 -0.020 0.000 0.975 345 G CA 0.645 45.719 45.100 -0.043 0.000 0.648 345 G HN 0.306 nan 8.290 nan 0.000 0.538 346 R N -0.480 120.014 120.500 -0.009 0.000 2.368 346 R HA 0.546 4.886 4.340 -0.000 0.000 0.302 346 R C -0.248 176.083 176.300 0.052 0.000 1.002 346 R CA -1.133 54.975 56.100 0.012 0.000 0.929 346 R CB 1.436 31.737 30.300 0.001 0.000 1.073 346 R HN 0.224 nan 8.270 nan 0.000 0.464 347 L N 3.104 124.369 121.223 0.070 0.000 2.295 347 L HA 0.171 4.511 4.340 -0.000 0.000 0.288 347 L C 0.905 177.877 176.870 0.169 0.000 1.079 347 L CA 0.445 55.366 54.840 0.135 0.000 0.830 347 L CB 0.906 43.067 42.059 0.170 0.000 1.200 347 L HN 0.760 nan 8.230 nan 0.000 0.438 348 T N 0.062 114.727 114.554 0.185 0.000 3.186 348 T HA 0.138 4.487 4.350 -0.000 0.000 0.257 348 T C 0.435 175.377 174.700 0.404 0.000 1.029 348 T CA -0.040 62.182 62.100 0.203 0.000 0.916 348 T CB -0.619 68.314 68.868 0.107 0.000 1.041 348 T HN 0.546 nan 8.240 nan 0.000 0.562 349 H N 2.295 121.549 119.070 0.307 0.000 2.638 349 H HA 0.297 4.853 4.556 -0.000 0.000 0.317 349 H C -2.055 173.294 175.328 0.036 0.000 1.006 349 H CA -2.209 53.943 56.048 0.172 0.000 1.222 349 H CB 2.619 32.439 29.762 0.096 0.000 1.419 349 H HN -0.060 nan 8.280 nan 0.000 0.489 350 P HA -0.159 nan 4.420 nan 0.000 0.216 350 P C 1.407 178.544 177.300 -0.273 0.000 1.153 350 P CA 1.710 64.348 63.100 -0.770 0.000 0.858 350 P CB 0.046 31.157 31.700 -0.983 0.000 0.789 351 G N 0.300 109.015 108.800 -0.141 0.000 2.446 351 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 351 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 351 G C 1.773 176.744 174.900 0.119 0.000 1.168 351 G CA 1.005 46.179 45.100 0.123 0.000 0.771 351 G HN 0.207 nan 8.290 nan 0.000 0.551 352 V N 1.492 121.569 119.914 0.273 0.000 2.515 352 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 352 V C 3.250 179.412 176.094 0.114 0.000 1.058 352 V CA 1.795 64.152 62.300 0.096 0.000 1.064 352 V CB -0.743 31.191 31.823 0.184 0.000 0.675 352 V HN 0.502 nan 8.190 nan 0.000 0.461 353 A N 0.135 123.050 122.820 0.157 0.000 1.835 353 A HA -0.289 4.031 4.320 -0.000 0.000 0.215 353 A C 2.296 179.931 177.584 0.085 0.000 1.199 353 A CA 2.031 54.165 52.037 0.162 0.000 0.615 353 A CB -0.657 18.452 19.000 0.182 0.000 0.838 353 A HN 0.585 nan 8.150 nan 0.000 0.444 354 E N -0.175 120.031 120.200 0.011 0.000 2.130 354 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 354 E C 2.076 178.647 176.600 -0.049 0.000 0.998 354 E CA 1.265 57.655 56.400 -0.018 0.000 0.806 354 E CB -0.289 29.380 29.700 -0.052 0.000 0.738 354 E HN 0.534 nan 8.360 nan 0.000 0.459 355 A N 0.142 122.882 122.820 -0.133 0.000 1.877 355 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 355 A C 1.613 179.023 177.584 -0.290 0.000 1.186 355 A CA 1.371 53.229 52.037 -0.297 0.000 0.620 355 A CB -0.563 18.110 19.000 -0.545 0.000 0.822 355 A HN 0.371 nan 8.150 nan 0.000 0.443 356 F N -0.571 119.400 119.950 0.036 0.000 2.727 356 F HA 0.384 4.911 4.527 -0.000 0.000 0.302 356 F C 1.632 177.450 175.800 0.031 0.000 1.097 356 F CA -0.228 57.791 58.000 0.032 0.000 1.330 356 F CB -0.397 38.624 39.000 0.035 0.000 1.084 356 F HN 0.317 nan 8.300 nan 0.000 0.578 357 G N 1.895 110.793 108.800 0.162 0.000 2.351 357 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.297 357 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.297 357 G C -0.398 174.579 174.900 0.127 0.000 1.054 357 G CA 0.061 45.231 45.100 0.115 0.000 1.123 357 G HN 0.329 nan 8.290 nan 0.000 0.512 358 L N -0.629 120.682 121.223 0.148 0.000 2.309 358 L HA 0.602 4.941 4.340 -0.000 0.000 0.261 358 L C -2.061 174.887 176.870 0.130 0.000 1.021 358 L CA -2.738 52.181 54.840 0.132 0.000 0.823 358 L CB 1.917 44.068 42.059 0.155 0.000 1.366 358 L HN -0.087 nan 8.230 nan 0.000 0.423 359 P HA -0.004 nan 4.420 nan 0.000 0.265 359 P C -1.462 175.920 177.300 0.137 0.000 1.222 359 P CA 0.157 63.315 63.100 0.096 0.000 0.767 359 P CB -0.104 31.626 31.700 0.050 0.000 0.801 360 Y N 3.594 123.916 120.300 0.038 0.000 2.350 360 Y HA 0.391 4.941 4.550 -0.000 0.000 0.340 360 Y C -0.414 175.502 175.900 0.026 0.000 1.006 360 Y CA -0.313 57.809 58.100 0.036 0.000 1.166 360 Y CB 0.652 39.126 38.460 0.024 0.000 1.168 360 Y HN 0.210 nan 8.280 nan 0.000 0.502 361 T N 9.447 123.658 114.554 -0.573 0.000 2.779 361 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 361 T C -2.801 171.416 174.700 -0.806 0.000 0.987 361 T CA -1.653 60.105 62.100 -0.570 0.000 0.966 361 T CB 1.311 70.051 68.868 -0.214 0.000 0.933 361 T HN 0.473 nan 8.240 nan 0.000 0.442 362 P HA 0.052 nan 4.420 nan 0.000 0.262 362 P C -1.479 175.728 177.300 -0.155 0.000 1.199 362 P CA -1.158 61.716 63.100 -0.377 0.000 0.763 362 P CB 0.298 31.889 31.700 -0.182 0.000 0.790 363 P HA -0.289 nan 4.420 nan 0.000 0.217 363 P C 1.344 178.623 177.300 -0.035 0.000 1.158 363 P CA 1.818 64.910 63.100 -0.012 0.000 0.887 363 P CB 0.191 31.908 31.700 0.029 0.000 0.792 364 E N -0.071 120.113 120.200 -0.027 0.000 2.077 364 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 364 E C 2.317 178.901 176.600 -0.026 0.000 0.989 364 E CA 0.977 57.360 56.400 -0.029 0.000 0.800 364 E CB -0.261 29.430 29.700 -0.015 0.000 0.746 364 E HN 0.278 nan 8.360 nan 0.000 0.452 365 E N -0.080 120.099 120.200 -0.034 0.000 2.017 365 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 365 E C 1.971 178.566 176.600 -0.007 0.000 0.997 365 E CA 1.160 57.541 56.400 -0.031 0.000 0.804 365 E CB -0.211 29.452 29.700 -0.061 0.000 0.757 365 E HN 0.324 nan 8.360 nan 0.000 0.448 366 A N 0.647 123.466 122.820 -0.001 0.000 1.978 366 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 366 A C 2.066 179.771 177.584 0.201 0.000 1.170 366 A CA 1.003 53.087 52.037 0.078 0.000 0.636 366 A CB -0.468 18.587 19.000 0.092 0.000 0.810 366 A HN 0.332 nan 8.150 nan 0.000 0.448 367 L N -0.611 120.658 121.223 0.078 0.000 2.093 367 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 367 L C 1.487 178.401 176.870 0.074 0.000 1.085 367 L CA 1.415 56.253 54.840 -0.004 0.000 0.755 367 L CB -0.416 41.557 42.059 -0.143 0.000 0.904 367 L HN 0.286 nan 8.230 nan 0.000 0.435 368 R N -0.362 120.161 120.500 0.039 0.000 4.231 368 R HA 0.476 4.816 4.340 -0.000 0.000 0.250 368 R C -0.169 176.150 176.300 0.031 0.000 1.600 368 R CA 0.273 56.391 56.100 0.029 0.000 1.523 368 R CB -0.211 30.093 30.300 0.008 0.000 1.422 368 R HN 0.325 nan 8.270 nan 0.000 0.759 369 G N 0.000 108.830 108.800 0.051 0.000 5.446 369 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 369 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 369 G CA 0.000 45.114 45.100 0.024 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925