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 1i8t_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYDYIIVGSG LFGAVCANEL KKLNKKVLVI EKRNHIGGNA YTEDCEGIQI DATA SEQUENCE HKYGAHIFHT NDKYIWDYVN DLVEFNRFTN SPLAIYKDKL FNLPFNMNTF DATA SEQUENCE HQMWGVKDPQ EAQNIINAQK KKYGDKVPEN LEEQAISLVG EDLYQALIKG DATA SEQUENCE YTEKQWGRSA KELPAFIIKR IPVRFTFDNN YFSDRYQGIP VGGYTKLIEK DATA SEQUENCE MLEGVDVKLG IDFLKDKDSL ASKAHRIIYT GPIDQYFDYR FGALEYRSLK DATA SEQUENCE FETERHEFPN FQGNAVINFT DANVPYTRII EHKHFDYVET KHTVVTKEYP DATA SEQUENCE LEWKVGDEPY YPVNDNKNME LFKKYRELAS REDKVIFGGR LAEYKYYDMH DATA SEQUENCE QVISAALYQV KNIMSTD 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 0.000 176.193 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.164 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 Y N 2.832 123.083 120.300 -0.082 0.000 2.307 2 Y HA 0.316 4.888 4.550 0.037 0.000 0.324 2 Y C 1.185 177.060 175.900 -0.042 0.000 1.238 2 Y CA 0.074 58.157 58.100 -0.028 0.000 1.280 2 Y CB 0.762 39.219 38.460 -0.004 0.000 1.248 2 Y HN 0.677 nan 8.280 nan 0.000 0.508 3 D N 0.575 121.100 120.400 0.207 0.000 2.183 3 D HA -0.084 4.578 4.640 0.037 0.000 0.205 3 D C -0.693 175.396 176.300 -0.352 0.000 0.962 3 D CA 1.552 55.576 54.000 0.039 0.000 0.849 3 D CB 0.205 41.041 40.800 0.059 0.000 0.978 3 D HN 0.392 nan 8.370 nan 0.000 0.488 4 Y N -0.383 120.017 120.300 0.167 0.000 2.457 4 Y HA 0.440 5.013 4.550 0.038 0.000 0.343 4 Y C -0.231 175.664 175.900 -0.009 0.000 0.994 4 Y CA -0.660 57.485 58.100 0.075 0.000 1.031 4 Y CB 2.283 40.771 38.460 0.048 0.000 1.246 4 Y HN -0.296 nan 8.280 nan 0.000 0.449 5 I N 4.961 125.580 120.570 0.082 0.000 2.362 5 I HA 0.402 4.595 4.170 0.037 0.000 0.289 5 I C -0.844 175.243 176.117 -0.050 0.000 0.994 5 I CA -0.570 60.698 61.300 -0.054 0.000 1.158 5 I CB 1.053 39.013 38.000 -0.067 0.000 1.315 5 I HN 0.510 nan 8.210 nan 0.000 0.451 6 I N 7.325 127.850 120.570 -0.076 0.000 2.321 6 I HA 0.248 4.440 4.170 0.037 0.000 0.291 6 I C -0.302 175.729 176.117 -0.143 0.000 0.998 6 I CA -0.726 60.523 61.300 -0.085 0.000 1.227 6 I CB 1.674 39.643 38.000 -0.051 0.000 1.368 6 I HN 0.156 nan 8.210 nan 0.000 0.466 7 V N 6.067 125.856 119.914 -0.208 0.000 2.334 7 V HA 0.717 4.859 4.120 0.037 0.000 0.267 7 V C 0.493 176.443 176.094 -0.239 0.000 1.040 7 V CA -0.275 61.877 62.300 -0.247 0.000 0.866 7 V CB 0.387 31.985 31.823 -0.374 0.000 1.019 7 V HN 1.067 nan 8.190 nan 0.000 0.468 8 G N 3.889 112.588 108.800 -0.170 0.000 3.069 8 G HA2 -0.022 3.960 3.960 0.037 0.000 0.686 8 G HA3 -0.022 3.960 3.960 0.037 0.000 0.686 8 G C -0.102 174.735 174.900 -0.106 0.000 1.161 8 G CA -0.291 44.713 45.100 -0.159 0.000 0.804 8 G HN 1.230 nan 8.290 nan 0.000 0.608 9 S N 1.142 116.786 115.700 -0.095 0.000 2.562 9 S HA 0.625 5.117 4.470 0.037 0.000 0.246 9 S C 1.220 175.801 174.600 -0.032 0.000 1.056 9 S CA 0.624 58.788 58.200 -0.059 0.000 1.042 9 S CB 0.705 63.869 63.200 -0.061 0.000 0.822 9 S HN 1.834 nan 8.310 nan 0.000 0.465 10 G N 0.965 109.746 108.800 -0.032 0.000 2.508 10 G HA2 0.478 4.460 3.960 0.037 0.000 0.278 10 G HA3 0.478 4.460 3.960 0.037 0.000 0.278 10 G C 0.777 175.688 174.900 0.020 0.000 1.389 10 G CA -0.851 44.245 45.100 -0.007 0.000 1.050 10 G HN 0.350 nan 8.290 nan 0.000 0.522 11 L N -1.330 119.913 121.223 0.033 0.000 2.042 11 L HA -0.098 4.264 4.340 0.037 0.000 0.210 11 L C 2.572 179.445 176.870 0.005 0.000 1.076 11 L CA 1.248 56.109 54.840 0.035 0.000 0.749 11 L CB -0.338 41.752 42.059 0.052 0.000 0.893 11 L HN 0.543 nan 8.230 nan 0.000 0.432 12 F N 0.408 120.307 119.950 -0.086 0.000 2.075 12 F HA -0.169 4.381 4.527 0.038 0.000 0.297 12 F C 2.266 178.012 175.800 -0.090 0.000 1.113 12 F CA 1.773 59.709 58.000 -0.107 0.000 1.218 12 F CB -0.511 38.410 39.000 -0.133 0.000 0.984 12 F HN -0.004 nan 8.300 nan 0.000 0.472 13 G N -0.650 108.232 108.800 0.138 0.000 2.402 13 G HA2 -0.197 3.786 3.960 0.037 0.000 0.216 13 G HA3 -0.197 3.786 3.960 0.037 0.000 0.216 13 G C 1.781 176.658 174.900 -0.038 0.000 1.162 13 G CA 0.680 45.807 45.100 0.046 0.000 0.777 13 G HN 0.573 nan 8.290 nan 0.000 0.539 14 A N 0.055 122.856 122.820 -0.031 0.000 1.933 14 A HA 0.092 4.434 4.320 0.037 0.000 0.218 14 A C 2.578 180.135 177.584 -0.045 0.000 1.175 14 A CA 1.776 53.794 52.037 -0.032 0.000 0.628 14 A CB -0.518 18.478 19.000 -0.008 0.000 0.814 14 A HN 0.252 nan 8.150 nan 0.000 0.444 15 V N -1.008 118.858 119.914 -0.080 0.000 2.379 15 V HA -0.275 3.868 4.120 0.037 0.000 0.245 15 V C 2.633 178.643 176.094 -0.140 0.000 1.044 15 V CA 1.912 64.164 62.300 -0.081 0.000 1.036 15 V CB -0.924 30.802 31.823 -0.163 0.000 0.664 15 V HN 0.716 nan 8.190 nan 0.000 0.453 16 C N 0.331 119.494 119.300 -0.229 0.000 2.413 16 C HA -0.136 4.346 4.460 0.037 0.000 0.276 16 C C 3.087 177.990 174.990 -0.144 0.000 1.248 16 C CA 0.880 59.768 59.018 -0.218 0.000 1.742 16 C CB -1.377 26.238 27.740 -0.209 0.000 2.017 16 C HN 0.631 nan 8.230 nan 0.000 0.481 17 A N 0.922 123.683 122.820 -0.098 0.000 1.902 17 A HA -0.223 4.119 4.320 0.037 0.000 0.217 17 A C 1.937 179.496 177.584 -0.043 0.000 1.181 17 A CA 2.267 54.267 52.037 -0.061 0.000 0.623 17 A CB -0.803 18.172 19.000 -0.043 0.000 0.818 17 A HN 0.629 nan 8.150 nan 0.000 0.443 18 N N -0.336 118.344 118.700 -0.034 0.000 2.120 18 N HA -0.151 4.611 4.740 0.037 0.000 0.188 18 N C 1.627 177.135 175.510 -0.003 0.000 1.024 18 N CA 1.738 54.779 53.050 -0.015 0.000 0.852 18 N CB -0.133 38.359 38.487 0.007 0.000 1.003 18 N HN 0.404 nan 8.380 nan 0.000 0.424 19 E N 0.162 120.355 120.200 -0.012 0.000 2.076 19 E HA -0.017 4.356 4.350 0.037 0.000 0.190 19 E C 2.168 178.741 176.600 -0.045 0.000 0.979 19 E CA 0.438 56.826 56.400 -0.020 0.000 0.807 19 E CB -0.384 29.281 29.700 -0.058 0.000 0.761 19 E HN 0.426 nan 8.360 nan 0.000 0.454 20 L N 1.359 122.533 121.223 -0.081 0.000 2.083 20 L HA -0.177 4.185 4.340 0.037 0.000 0.209 20 L C 2.516 179.382 176.870 -0.007 0.000 1.083 20 L CA 1.534 56.328 54.840 -0.078 0.000 0.752 20 L CB -0.487 41.477 42.059 -0.158 0.000 0.899 20 L HN 0.156 nan 8.230 nan 0.000 0.433 21 K N 0.375 120.775 120.400 -0.001 0.000 2.209 21 K HA -0.185 4.157 4.320 0.037 0.000 0.204 21 K C 1.856 178.465 176.600 0.014 0.000 1.048 21 K CA 1.259 57.558 56.287 0.020 0.000 0.940 21 K CB -0.183 32.325 32.500 0.013 0.000 0.729 21 K HN 0.213 nan 8.250 nan 0.000 0.451 22 K N 0.706 121.108 120.400 0.004 0.000 2.288 22 K HA 0.057 4.399 4.320 0.037 0.000 0.201 22 K C 1.366 177.971 176.600 0.009 0.000 1.048 22 K CA 0.727 57.016 56.287 0.004 0.000 0.956 22 K CB 0.058 32.561 32.500 0.005 0.000 0.746 22 K HN 0.191 nan 8.250 nan 0.000 0.461 23 L N 0.695 121.925 121.223 0.011 0.000 2.685 23 L HA 0.120 4.483 4.340 0.037 0.000 0.233 23 L C 0.008 176.899 176.870 0.035 0.000 1.173 23 L CA -0.299 54.551 54.840 0.018 0.000 0.961 23 L CB -0.443 41.623 42.059 0.012 0.000 1.217 23 L HN 0.256 nan 8.230 nan 0.000 0.478 24 N N 0.931 119.653 118.700 0.037 0.000 2.747 24 N HA -0.169 4.593 4.740 0.037 0.000 0.249 24 N C -0.453 175.100 175.510 0.071 0.000 1.107 24 N CA 0.679 53.756 53.050 0.045 0.000 0.707 24 N CB -0.423 38.083 38.487 0.033 0.000 1.054 24 N HN 0.083 nan 8.380 nan 0.000 0.555 25 K N 0.883 121.343 120.400 0.100 0.000 2.156 25 K HA 0.231 4.573 4.320 0.037 0.000 0.271 25 K C 0.273 176.982 176.600 0.180 0.000 0.995 25 K CA -0.531 55.857 56.287 0.168 0.000 0.890 25 K CB 1.301 33.955 32.500 0.256 0.000 1.073 25 K HN 0.230 nan 8.250 nan 0.000 0.454 26 K N 1.908 122.424 120.400 0.194 0.000 2.339 26 K HA 0.213 4.556 4.320 0.037 0.000 0.286 26 K C -0.825 176.008 176.600 0.388 0.000 1.050 26 K CA -0.299 56.122 56.287 0.225 0.000 0.956 26 K CB 0.569 33.130 32.500 0.102 0.000 0.990 26 K HN 0.213 nan 8.250 nan 0.000 0.475 27 V N 5.723 125.861 119.914 0.374 0.000 2.656 27 V HA 0.430 4.572 4.120 0.037 0.000 0.307 27 V C -1.115 174.973 176.094 -0.010 0.000 1.051 27 V CA -1.052 61.387 62.300 0.231 0.000 0.893 27 V CB 1.634 33.535 31.823 0.130 0.000 0.999 27 V HN 0.666 nan 8.190 nan 0.000 0.426 28 L N 5.573 126.583 121.223 -0.355 0.000 2.381 28 L HA 0.774 5.136 4.340 0.037 0.000 0.274 28 L C -0.823 175.891 176.870 -0.261 0.000 0.988 28 L CA -0.122 54.385 54.840 -0.554 0.000 0.824 28 L CB 2.023 43.354 42.059 -1.213 0.000 1.263 28 L HN 0.432 nan 8.230 nan 0.000 0.410 29 V N 6.458 126.271 119.914 -0.168 0.000 2.398 29 V HA 0.496 4.638 4.120 0.037 0.000 0.286 29 V C 0.040 176.073 176.094 -0.103 0.000 1.026 29 V CA -0.367 61.865 62.300 -0.113 0.000 0.868 29 V CB 1.526 33.302 31.823 -0.078 0.000 0.982 29 V HN 0.614 nan 8.190 nan 0.000 0.443 30 I N 4.047 124.562 120.570 -0.092 0.000 2.406 30 I HA 0.516 4.708 4.170 0.037 0.000 0.290 30 I C -0.565 175.512 176.117 -0.066 0.000 0.999 30 I CA -0.453 60.812 61.300 -0.058 0.000 1.124 30 I CB 2.030 40.026 38.000 -0.005 0.000 1.289 30 I HN 0.641 nan 8.210 nan 0.000 0.441 31 E N 6.106 126.264 120.200 -0.070 0.000 2.234 31 E HA 0.263 4.635 4.350 0.037 0.000 0.266 31 E C 0.192 176.734 176.600 -0.096 0.000 0.877 31 E CA -0.757 55.583 56.400 -0.101 0.000 0.758 31 E CB 1.505 31.127 29.700 -0.130 0.000 1.170 31 E HN 0.553 nan 8.360 nan 0.000 0.415 32 K N 3.161 123.501 120.400 -0.100 0.000 2.296 32 K HA 0.157 4.499 4.320 0.037 0.000 0.200 32 K C 0.515 177.040 176.600 -0.124 0.000 1.048 32 K CA 0.167 56.404 56.287 -0.084 0.000 0.966 32 K CB 0.205 32.671 32.500 -0.058 0.000 0.754 32 K HN 0.166 nan 8.250 nan 0.000 0.466 33 R N 2.023 122.397 120.500 -0.209 0.000 2.580 33 R HA 0.060 4.422 4.340 0.037 0.000 0.267 33 R C 0.960 177.104 176.300 -0.261 0.000 1.125 33 R CA -0.222 55.705 56.100 -0.288 0.000 1.188 33 R CB -0.059 29.901 30.300 -0.568 0.000 1.155 33 R HN 0.418 nan 8.270 nan 0.000 0.586 34 N N 0.458 119.022 118.700 -0.227 0.000 2.383 34 N HA -0.077 4.686 4.740 0.037 0.000 0.192 34 N C -0.414 175.029 175.510 -0.112 0.000 1.141 34 N CA 0.144 53.123 53.050 -0.119 0.000 0.851 34 N CB -0.198 38.270 38.487 -0.033 0.000 0.976 34 N HN 0.661 nan 8.380 nan 0.000 0.465 35 H N -1.555 117.396 119.070 -0.199 0.000 3.008 35 H HA 0.589 5.167 4.556 0.037 0.000 0.354 35 H C -0.104 175.080 175.328 -0.240 0.000 1.252 35 H CA -1.226 54.655 56.048 -0.278 0.000 1.117 35 H CB 0.723 30.100 29.762 -0.642 0.000 1.857 35 H HN -0.012 nan 8.280 nan 0.000 0.547 36 I N -1.955 118.615 120.570 0.000 0.000 3.210 36 I HA 0.741 4.933 4.170 0.037 0.000 0.316 36 I C 1.087 177.314 176.117 0.184 0.000 1.067 36 I CA -0.552 60.761 61.300 0.021 0.000 1.047 36 I CB 1.167 39.191 38.000 0.041 0.000 1.352 36 I HN 1.081 nan 8.210 nan 0.000 0.565 37 G N 0.417 109.287 108.800 0.116 0.000 2.195 37 G HA2 -0.016 3.966 3.960 0.037 0.000 0.246 37 G HA3 -0.016 3.966 3.960 0.037 0.000 0.246 37 G C 0.909 175.881 174.900 0.120 0.000 0.984 37 G CA 0.209 45.403 45.100 0.156 0.000 0.633 37 G HN 2.133 nan 8.290 nan 0.000 0.525 38 G N 0.584 109.426 108.800 0.070 0.000 2.594 38 G HA2 -0.407 3.575 3.960 0.037 0.000 0.297 38 G HA3 -0.407 3.575 3.960 0.037 0.000 0.297 38 G C 0.953 175.871 174.900 0.029 0.000 1.273 38 G CA 0.857 45.950 45.100 -0.013 0.000 0.974 38 G HN 1.314 nan 8.290 nan 0.000 0.552 39 N N 1.360 120.017 118.700 -0.071 0.000 2.443 39 N HA 0.024 4.786 4.740 0.037 0.000 0.184 39 N C 2.208 177.693 175.510 -0.042 0.000 1.037 39 N CA 1.721 54.754 53.050 -0.027 0.000 0.896 39 N CB -0.331 38.155 38.487 -0.001 0.000 0.959 39 N HN 0.901 nan 8.380 nan 0.000 0.442 40 A N -0.383 122.321 122.820 -0.193 0.000 2.275 40 A HA -0.002 4.340 4.320 0.037 0.000 0.212 40 A C 0.402 177.812 177.584 -0.290 0.000 1.201 40 A CA -0.464 51.219 52.037 -0.591 0.000 0.843 40 A CB -0.443 18.269 19.000 -0.481 0.000 0.873 40 A HN 0.423 nan 8.150 nan 0.000 0.492 41 Y N 2.810 123.048 120.300 -0.102 0.000 2.895 41 Y HA 0.198 4.771 4.550 0.037 0.000 0.334 41 Y C 0.673 176.453 175.900 -0.200 0.000 1.261 41 Y CA 0.838 58.892 58.100 -0.077 0.000 1.560 41 Y CB 0.240 38.707 38.460 0.012 0.000 1.253 41 Y HN 0.263 nan 8.280 nan 0.000 0.582 42 T N 3.636 117.685 114.554 -0.841 0.000 2.908 42 T HA 0.554 4.927 4.350 0.037 0.000 0.290 42 T C -1.034 173.024 174.700 -1.070 0.000 1.034 42 T CA -1.136 60.507 62.100 -0.762 0.000 1.010 42 T CB 2.142 70.772 68.868 -0.396 0.000 1.068 42 T HN 0.725 nan 8.240 nan 0.000 0.481 43 E N 0.608 120.380 120.200 -0.715 0.000 2.256 43 E HA 0.360 4.733 4.350 0.037 0.000 0.268 43 E C -1.679 174.747 176.600 -0.290 0.000 0.877 43 E CA -0.674 55.421 56.400 -0.508 0.000 0.757 43 E CB 1.895 31.337 29.700 -0.429 0.000 1.183 43 E HN 0.785 nan 8.360 nan 0.000 0.418 44 D N 2.473 122.754 120.400 -0.199 0.000 2.308 44 D HA 0.154 4.816 4.640 0.037 0.000 0.251 44 D C -1.391 174.847 176.300 -0.104 0.000 1.127 44 D CA -0.199 53.720 54.000 -0.135 0.000 0.876 44 D CB 0.915 41.654 40.800 -0.103 0.000 1.176 44 D HN 0.338 nan 8.370 nan 0.000 0.446 45 C N 5.543 124.798 119.300 -0.075 0.000 2.386 45 C HA 0.344 4.826 4.460 0.037 0.000 0.318 45 C C 0.033 175.046 174.990 0.039 0.000 1.128 45 C CA -0.397 58.598 59.018 -0.038 0.000 1.438 45 C CB -1.103 26.618 27.740 -0.033 0.000 1.987 45 C HN 0.857 nan 8.230 nan 0.000 0.426 46 E N 3.467 123.656 120.200 -0.018 0.000 2.238 46 E HA -0.257 4.115 4.350 0.037 0.000 0.219 46 E C 1.222 177.873 176.600 0.085 0.000 1.275 46 E CA 1.229 57.626 56.400 -0.005 0.000 0.714 46 E CB -1.153 28.456 29.700 -0.151 0.000 1.154 46 E HN 1.643 nan 8.360 nan 0.000 0.363 47 G N -0.576 108.235 108.800 0.018 0.000 2.232 47 G HA2 -0.296 3.687 3.960 0.037 0.000 0.226 47 G HA3 -0.296 3.687 3.960 0.037 0.000 0.226 47 G C 0.316 175.193 174.900 -0.039 0.000 0.996 47 G CA 0.074 45.169 45.100 -0.009 0.000 0.626 47 G HN 0.329 nan 8.290 nan 0.000 0.509 48 I N 1.537 122.090 120.570 -0.029 0.000 2.312 48 I HA 0.388 4.580 4.170 0.037 0.000 0.290 48 I C 0.360 176.435 176.117 -0.070 0.000 1.008 48 I CA -0.809 60.449 61.300 -0.070 0.000 1.226 48 I CB 1.604 39.537 38.000 -0.111 0.000 1.371 48 I HN 0.017 nan 8.210 nan 0.000 0.468 49 Q N 6.477 126.246 119.800 -0.052 0.000 2.296 49 Q HA 0.401 4.763 4.340 0.037 0.000 0.263 49 Q C -0.794 175.198 176.000 -0.013 0.000 1.026 49 Q CA 0.236 55.999 55.803 -0.066 0.000 0.912 49 Q CB 0.637 29.341 28.738 -0.057 0.000 1.198 49 Q HN 0.501 nan 8.270 nan 0.000 0.407 50 I N 4.031 124.498 120.570 -0.171 0.000 2.331 50 I HA 0.166 4.358 4.170 0.037 0.000 0.292 50 I C 0.097 176.105 176.117 -0.182 0.000 0.998 50 I CA -0.552 60.532 61.300 -0.360 0.000 1.267 50 I CB 0.901 38.559 38.000 -0.570 0.000 1.386 50 I HN 0.548 nan 8.210 nan 0.000 0.476 51 H N 7.071 126.053 119.070 -0.148 0.000 3.109 51 H HA 0.122 4.699 4.556 0.035 0.000 0.266 51 H C 0.563 175.756 175.328 -0.225 0.000 1.334 51 H CA -0.657 55.347 56.048 -0.073 0.000 1.456 51 H CB 0.780 30.624 29.762 0.137 0.000 1.587 51 H HN 0.486 nan 8.280 nan 0.000 0.500 52 K N 2.267 122.449 120.400 -0.363 0.000 2.074 52 K HA -0.177 4.165 4.320 0.037 0.000 0.209 52 K C 0.379 176.497 176.600 -0.804 0.000 1.048 52 K CA 1.456 57.351 56.287 -0.653 0.000 0.926 52 K CB 0.018 31.979 32.500 -0.899 0.000 0.713 52 K HN 0.634 nan 8.250 nan 0.000 0.444 53 Y N 0.011 120.254 120.300 -0.094 0.000 2.722 53 Y HA 0.396 4.967 4.550 0.036 0.000 0.314 53 Y C 0.619 176.670 175.900 0.252 0.000 1.008 53 Y CA -0.287 57.851 58.100 0.063 0.000 1.294 53 Y CB 0.798 39.437 38.460 0.299 0.000 1.231 53 Y HN 0.157 nan 8.280 nan 0.000 0.558 54 G N 0.356 109.183 108.800 0.044 0.000 2.576 54 G HA2 0.219 4.202 3.960 0.037 0.000 0.686 54 G HA3 0.219 4.202 3.960 0.037 0.000 0.686 54 G C -0.724 174.478 174.900 0.505 0.000 1.242 54 G CA -0.893 44.443 45.100 0.393 0.000 0.819 54 G HN 0.518 nan 8.290 nan 0.000 0.655 55 A N 1.101 124.172 122.820 0.418 0.000 2.520 55 A HA 0.594 4.937 4.320 0.037 0.000 0.245 55 A C 0.086 177.866 177.584 0.327 0.000 1.072 55 A CA 0.553 52.819 52.037 0.383 0.000 0.761 55 A CB 0.105 19.359 19.000 0.423 0.000 1.004 55 A HN 1.244 nan 8.150 nan 0.000 0.499 56 H N 1.063 120.270 119.070 0.229 0.000 2.800 56 H HA 0.531 5.108 4.556 0.036 0.000 0.322 56 H C -1.134 174.302 175.328 0.181 0.000 0.979 56 H CA -0.240 55.863 56.048 0.091 0.000 1.277 56 H CB 1.043 30.628 29.762 -0.294 0.000 1.484 56 H HN 0.523 nan 8.280 nan 0.000 0.512 57 I N 3.423 124.215 120.570 0.370 0.000 2.406 57 I HA 0.175 4.367 4.170 0.037 0.000 0.290 57 I C -0.449 175.951 176.117 0.470 0.000 0.999 57 I CA -0.542 61.061 61.300 0.505 0.000 1.124 57 I CB 0.884 39.291 38.000 0.679 0.000 1.289 57 I HN 0.400 nan 8.210 nan 0.000 0.441 58 F N 6.731 126.974 119.950 0.487 0.000 2.399 58 F HA 0.539 5.082 4.527 0.026 0.000 0.342 58 F C 0.097 176.076 175.800 0.298 0.000 1.106 58 F CA 0.343 58.581 58.000 0.396 0.000 1.196 58 F CB 0.370 39.756 39.000 0.643 0.000 1.163 58 F HN 0.678 nan 8.300 nan 0.000 0.547 59 H N 1.054 119.799 119.070 -0.541 0.000 3.112 59 H HA 0.599 5.174 4.556 0.032 0.000 0.347 59 H C -1.222 173.666 175.328 -0.734 0.000 1.188 59 H CA -0.937 54.851 56.048 -0.433 0.000 1.240 59 H CB 1.642 31.024 29.762 -0.633 0.000 1.920 59 H HN 0.628 nan 8.280 nan 0.000 0.535 60 T N 0.720 115.081 114.554 -0.321 0.000 2.775 60 T HA 0.283 4.656 4.350 0.037 0.000 0.320 60 T C -0.799 173.899 174.700 -0.002 0.000 1.597 60 T CA -0.745 61.103 62.100 -0.419 0.000 1.022 60 T CB 1.308 70.089 68.868 -0.145 0.000 1.485 60 T HN 0.753 nan 8.240 nan 0.000 0.494 61 N N 1.104 119.840 118.700 0.060 0.000 2.184 61 N HA 0.132 4.894 4.740 0.037 0.000 0.206 61 N C -0.786 174.887 175.510 0.273 0.000 1.151 61 N CA -0.064 53.071 53.050 0.141 0.000 0.878 61 N CB 0.604 39.136 38.487 0.074 0.000 1.014 61 N HN 0.574 nan 8.380 nan 0.000 0.512 62 D N 1.556 122.121 120.400 0.276 0.000 2.411 62 D HA 0.070 4.732 4.640 0.037 0.000 0.225 62 D C 1.085 177.521 176.300 0.226 0.000 1.156 62 D CA -0.119 54.041 54.000 0.267 0.000 0.874 62 D CB 1.114 42.077 40.800 0.271 0.000 1.034 62 D HN -0.040 nan 8.370 nan 0.000 0.502 63 K N 3.468 123.994 120.400 0.210 0.000 2.103 63 K HA -0.263 4.080 4.320 0.037 0.000 0.207 63 K C 1.479 178.104 176.600 0.042 0.000 1.048 63 K CA 1.109 57.395 56.287 -0.002 0.000 0.930 63 K CB -0.129 32.452 32.500 0.136 0.000 0.716 63 K HN 0.483 nan 8.250 nan 0.000 0.444 64 Y N 1.171 121.501 120.300 0.051 0.000 2.181 64 Y HA -0.163 4.407 4.550 0.034 0.000 0.288 64 Y C 1.755 177.686 175.900 0.052 0.000 1.146 64 Y CA 1.631 59.755 58.100 0.040 0.000 1.164 64 Y CB -0.062 38.413 38.460 0.025 0.000 0.982 64 Y HN 0.020 nan 8.280 nan 0.000 0.515 65 I N -0.802 119.826 120.570 0.096 0.000 2.394 65 I HA -0.305 3.887 4.170 0.037 0.000 0.251 65 I C 2.468 178.621 176.117 0.060 0.000 1.136 65 I CA 1.128 62.465 61.300 0.063 0.000 1.425 65 I CB -0.540 37.597 38.000 0.229 0.000 1.079 65 I HN 0.528 nan 8.210 nan 0.000 0.425 66 W N 2.339 123.531 121.300 -0.180 0.000 2.381 66 W HA -0.204 4.499 4.660 0.072 0.000 0.301 66 W C 1.742 178.020 176.519 -0.401 0.000 1.205 66 W CA 1.362 58.506 57.345 -0.335 0.000 1.285 66 W CB -0.118 28.954 29.460 -0.646 0.000 1.133 66 W HN 0.172 nan 8.180 nan 0.000 0.521 67 D N -0.476 119.754 120.400 -0.283 0.000 2.178 67 D HA -0.184 4.479 4.640 0.037 0.000 0.202 67 D C 1.653 177.728 176.300 -0.375 0.000 0.974 67 D CA 1.161 54.956 54.000 -0.342 0.000 0.841 67 D CB -0.821 39.856 40.800 -0.205 0.000 0.953 67 D HN 0.220 nan 8.370 nan 0.000 0.478 68 Y N 1.774 121.749 120.300 -0.542 0.000 2.097 68 Y HA -0.264 4.305 4.550 0.032 0.000 0.282 68 Y C 2.268 177.928 175.900 -0.401 0.000 1.152 68 Y CA 1.850 59.655 58.100 -0.491 0.000 1.136 68 Y CB -0.311 37.852 38.460 -0.496 0.000 0.975 68 Y HN -0.061 nan 8.280 nan 0.000 0.498 69 V N -1.668 118.031 119.914 -0.358 0.000 2.453 69 V HA -0.184 3.958 4.120 0.037 0.000 0.247 69 V C 1.957 177.774 176.094 -0.462 0.000 1.048 69 V CA 2.100 64.130 62.300 -0.449 0.000 1.049 69 V CB -0.846 30.572 31.823 -0.676 0.000 0.672 69 V HN 0.432 nan 8.190 nan 0.000 0.457 70 N N 1.087 119.374 118.700 -0.687 0.000 2.244 70 N HA -0.165 4.597 4.740 0.037 0.000 0.183 70 N C 1.421 176.746 175.510 -0.308 0.000 1.016 70 N CA 1.814 54.548 53.050 -0.527 0.000 0.866 70 N CB -0.272 37.772 38.487 -0.737 0.000 0.980 70 N HN 0.568 nan 8.380 nan 0.000 0.430 71 D N 0.705 120.913 120.400 -0.320 0.000 2.310 71 D HA -0.033 4.629 4.640 0.037 0.000 0.212 71 D C 1.974 178.138 176.300 -0.228 0.000 0.965 71 D CA 0.390 54.244 54.000 -0.243 0.000 0.879 71 D CB 0.095 40.747 40.800 -0.246 0.000 0.921 71 D HN 0.326 nan 8.370 nan 0.000 0.510 72 L N -0.606 120.461 121.223 -0.260 0.000 2.200 72 L HA 0.109 4.471 4.340 0.037 0.000 0.200 72 L C 0.503 177.274 176.870 -0.164 0.000 1.072 72 L CA 0.443 55.151 54.840 -0.220 0.000 0.787 72 L CB 0.370 42.273 42.059 -0.259 0.000 0.957 72 L HN -0.227 nan 8.230 nan 0.000 0.459 73 V N -0.112 119.717 119.914 -0.143 0.000 2.808 73 V HA 0.159 4.301 4.120 0.037 0.000 0.308 73 V C -0.697 175.350 176.094 -0.079 0.000 1.099 73 V CA -1.037 61.176 62.300 -0.145 0.000 0.920 73 V CB 2.051 33.735 31.823 -0.231 0.000 1.014 73 V HN 0.285 nan 8.190 nan 0.000 0.425 74 E N 3.092 123.237 120.200 -0.092 0.000 2.354 74 E HA 0.512 4.884 4.350 0.037 0.000 0.269 74 E C -1.474 175.117 176.600 -0.015 0.000 1.036 74 E CA -0.352 56.041 56.400 -0.013 0.000 0.876 74 E CB 0.903 30.590 29.700 -0.022 0.000 1.009 74 E HN 0.365 nan 8.360 nan 0.000 0.416 75 F N 2.178 122.004 119.950 -0.206 0.000 2.432 75 F HA 0.241 4.796 4.527 0.046 0.000 0.329 75 F C 0.677 176.523 175.800 0.077 0.000 1.076 75 F CA -0.970 56.964 58.000 -0.109 0.000 1.018 75 F CB 1.191 40.061 39.000 -0.217 0.000 1.201 75 F HN 0.620 nan 8.300 nan 0.000 0.489 76 N N 0.822 119.693 118.700 0.285 0.000 2.495 76 N HA 0.278 5.040 4.740 0.037 0.000 0.294 76 N C -0.292 175.471 175.510 0.421 0.000 1.276 76 N CA -0.705 52.522 53.050 0.295 0.000 0.973 76 N CB 0.452 39.088 38.487 0.249 0.000 1.143 76 N HN 0.591 nan 8.380 nan 0.000 0.589 77 R N -0.773 119.940 120.500 0.355 0.000 3.039 77 R HA 0.231 4.594 4.340 0.037 0.000 0.336 77 R C -0.750 175.751 176.300 0.336 0.000 1.258 77 R CA -0.632 55.671 56.100 0.338 0.000 1.125 77 R CB -0.701 29.735 30.300 0.226 0.000 1.427 77 R HN 0.514 nan 8.270 nan 0.000 0.588 78 F N 0.902 121.029 119.950 0.295 0.000 2.529 78 F HA 0.118 4.666 4.527 0.035 0.000 0.365 78 F C -0.399 175.584 175.800 0.306 0.000 1.102 78 F CA 0.862 59.039 58.000 0.296 0.000 1.271 78 F CB 1.003 40.225 39.000 0.370 0.000 1.120 78 F HN -0.074 nan 8.300 nan 0.000 0.579 79 T N 6.655 120.861 114.554 -0.581 0.000 2.786 79 T HA 0.151 4.523 4.350 0.037 0.000 0.283 79 T C -0.379 173.886 174.700 -0.724 0.000 0.992 79 T CA -0.762 61.122 62.100 -0.359 0.000 0.954 79 T CB 0.468 69.228 68.868 -0.180 0.000 0.934 79 T HN 0.663 nan 8.240 nan 0.000 0.440 80 N N 2.510 121.132 118.700 -0.130 0.000 2.416 80 N HA 0.087 4.849 4.740 0.037 0.000 0.265 80 N C -0.558 174.921 175.510 -0.052 0.000 1.195 80 N CA -0.053 53.042 53.050 0.075 0.000 0.943 80 N CB 0.309 39.071 38.487 0.458 0.000 1.115 80 N HN 0.345 nan 8.380 nan 0.000 0.481 81 S N 4.468 120.110 115.700 -0.097 0.000 2.060 81 S HA 0.287 4.779 4.470 0.037 0.000 0.156 81 S C -2.518 172.046 174.600 -0.060 0.000 1.690 81 S CA -0.896 57.261 58.200 -0.072 0.000 1.238 81 S CB 1.247 64.389 63.200 -0.095 0.000 1.150 81 S HN 0.586 nan 8.310 nan 0.000 0.437 82 P HA 0.146 nan 4.420 nan 0.000 0.266 82 P C -0.618 176.641 177.300 -0.068 0.000 1.193 82 P CA -0.011 63.026 63.100 -0.105 0.000 0.770 82 P CB 0.539 32.087 31.700 -0.253 0.000 0.836 83 L N 1.208 122.390 121.223 -0.069 0.000 2.303 83 L HA 0.833 5.195 4.340 0.037 0.000 0.266 83 L C 0.016 176.824 176.870 -0.103 0.000 1.011 83 L CA -1.001 53.798 54.840 -0.069 0.000 0.818 83 L CB 1.881 43.892 42.059 -0.080 0.000 1.326 83 L HN 0.312 nan 8.230 nan 0.000 0.435 84 A N 1.897 124.672 122.820 -0.076 0.000 2.422 84 A HA 0.776 5.118 4.320 0.037 0.000 0.302 84 A C -1.091 176.451 177.584 -0.070 0.000 1.041 84 A CA -0.372 51.599 52.037 -0.109 0.000 0.708 84 A CB 1.174 20.143 19.000 -0.051 0.000 1.257 84 A HN 0.585 nan 8.150 nan 0.000 0.414 85 I N 2.305 122.731 120.570 -0.240 0.000 2.355 85 I HA 0.264 4.456 4.170 0.037 0.000 0.288 85 I C -1.344 174.816 176.117 0.072 0.000 0.999 85 I CA -0.428 60.784 61.300 -0.147 0.000 1.163 85 I CB 1.455 39.236 38.000 -0.364 0.000 1.316 85 I HN 0.733 nan 8.210 nan 0.000 0.454 86 Y N 8.482 128.822 120.300 0.067 0.000 2.447 86 Y HA 0.389 4.962 4.550 0.037 0.000 0.325 86 Y C 0.320 176.270 175.900 0.084 0.000 0.976 86 Y CA -0.690 57.468 58.100 0.097 0.000 1.280 86 Y CB 0.151 38.691 38.460 0.133 0.000 1.104 86 Y HN 0.648 nan 8.280 nan 0.000 0.486 87 K N 1.216 121.465 120.400 -0.252 0.000 3.589 87 K HA -0.263 4.079 4.320 0.037 0.000 0.169 87 K C 0.383 176.931 176.600 -0.087 0.000 1.280 87 K CA 1.700 57.843 56.287 -0.240 0.000 0.471 87 K CB -1.140 31.127 32.500 -0.388 0.000 0.686 87 K HN 0.760 nan 8.250 nan 0.000 0.691 88 D N 2.201 122.551 120.400 -0.084 0.000 2.349 88 D HA 0.050 4.712 4.640 0.037 0.000 0.214 88 D C -0.337 175.912 176.300 -0.085 0.000 1.063 88 D CA 0.442 54.404 54.000 -0.062 0.000 0.847 88 D CB 0.249 41.014 40.800 -0.059 0.000 0.933 88 D HN 0.227 nan 8.370 nan 0.000 0.513 89 K N 0.691 121.042 120.400 -0.081 0.000 2.130 89 K HA 0.513 4.855 4.320 0.037 0.000 0.268 89 K C -0.664 175.787 176.600 -0.248 0.000 0.983 89 K CA -0.721 55.441 56.287 -0.208 0.000 0.893 89 K CB 2.728 35.107 32.500 -0.202 0.000 1.066 89 K HN 0.014 nan 8.250 nan 0.000 0.450 90 L N 3.648 124.617 121.223 -0.423 0.000 2.341 90 L HA 0.572 4.935 4.340 0.037 0.000 0.278 90 L C -1.596 174.977 176.870 -0.496 0.000 1.005 90 L CA -0.596 54.060 54.840 -0.307 0.000 0.818 90 L CB 0.604 42.537 42.059 -0.209 0.000 1.259 90 L HN 0.512 nan 8.230 nan 0.000 0.418 91 F N 2.048 121.926 119.950 -0.119 0.000 2.577 91 F HA 0.446 4.994 4.527 0.036 0.000 0.318 91 F C -0.075 175.651 175.800 -0.123 0.000 1.065 91 F CA -0.748 57.171 58.000 -0.136 0.000 0.929 91 F CB 1.844 40.743 39.000 -0.168 0.000 1.237 91 F HN 0.409 nan 8.300 nan 0.000 0.468 92 N N 1.213 119.962 118.700 0.082 0.000 2.479 92 N HA 0.538 5.300 4.740 0.037 0.000 0.285 92 N C -1.431 174.086 175.510 0.013 0.000 1.075 92 N CA -0.436 52.620 53.050 0.010 0.000 0.967 92 N CB 0.912 39.383 38.487 -0.026 0.000 1.137 92 N HN 0.227 nan 8.380 nan 0.000 0.472 93 L N 3.396 124.632 121.223 0.021 0.000 2.322 93 L HA 0.637 4.999 4.340 0.037 0.000 0.269 93 L C -1.946 174.958 176.870 0.056 0.000 1.012 93 L CA -2.274 52.609 54.840 0.072 0.000 0.815 93 L CB 1.338 43.439 42.059 0.070 0.000 1.295 93 L HN 0.473 nan 8.230 nan 0.000 0.438 94 P HA 0.104 nan 4.420 nan 0.000 0.289 94 P C -0.348 176.980 177.300 0.046 0.000 1.299 94 P CA -0.409 62.666 63.100 -0.042 0.000 0.766 94 P CB 0.429 31.939 31.700 -0.317 0.000 1.226 95 F N 0.999 120.810 119.950 -0.232 0.000 2.538 95 F HA 0.029 4.578 4.527 0.037 0.000 0.382 95 F C 1.334 176.832 175.800 -0.504 0.000 1.069 95 F CA -0.140 57.691 58.000 -0.281 0.000 1.138 95 F CB -0.387 38.591 39.000 -0.036 0.000 1.068 95 F HN 0.449 nan 8.300 nan 0.000 0.556 96 N N 1.724 119.975 118.700 -0.747 0.000 2.972 96 N HA 0.281 5.044 4.740 0.037 0.000 0.262 96 N C 0.395 175.071 175.510 -1.390 0.000 1.478 96 N CA -0.836 51.693 53.050 -0.868 0.000 0.841 96 N CB 0.682 38.914 38.487 -0.425 0.000 1.512 96 N HN 0.114 nan 8.380 nan 0.000 0.548 97 M N 0.303 119.342 119.600 -0.934 0.000 2.195 97 M HA -0.120 4.382 4.480 0.037 0.000 0.260 97 M C 0.999 176.852 176.300 -0.744 0.000 1.066 97 M CA 1.377 56.101 55.300 -0.960 0.000 1.089 97 M CB -1.624 29.909 32.600 -1.779 0.000 1.377 97 M HN 0.577 nan 8.290 nan 0.000 0.411 98 N N -0.099 118.320 118.700 -0.468 0.000 2.120 98 N HA -0.113 4.650 4.740 0.037 0.000 0.188 98 N C 1.613 177.061 175.510 -0.104 0.000 1.024 98 N CA 2.058 55.074 53.050 -0.056 0.000 0.852 98 N CB -0.493 38.001 38.487 0.012 0.000 1.003 98 N HN 0.413 nan 8.380 nan 0.000 0.424 99 T N 1.252 115.605 114.554 -0.334 0.000 2.652 99 T HA -0.094 4.278 4.350 0.037 0.000 0.267 99 T C 1.926 176.510 174.700 -0.192 0.000 1.039 99 T CA 1.178 63.101 62.100 -0.294 0.000 1.153 99 T CB -0.696 67.841 68.868 -0.551 0.000 0.863 99 T HN 0.273 nan 8.240 nan 0.000 0.428 100 F N 0.666 120.526 119.950 -0.150 0.000 2.171 100 F HA -0.085 4.465 4.527 0.038 0.000 0.300 100 F C 2.698 178.541 175.800 0.072 0.000 1.090 100 F CA 1.026 58.978 58.000 -0.080 0.000 1.293 100 F CB -0.504 38.617 39.000 0.202 0.000 1.013 100 F HN 0.232 nan 8.300 nan 0.000 0.486 101 H N 0.733 119.896 119.070 0.155 0.000 2.353 101 H HA -0.137 4.441 4.556 0.037 0.000 0.300 101 H C 2.057 177.441 175.328 0.094 0.000 1.090 101 H CA 1.939 58.092 56.048 0.175 0.000 1.327 101 H CB -0.244 29.649 29.762 0.218 0.000 1.383 101 H HN 0.257 nan 8.280 nan 0.000 0.508 102 Q N -1.049 118.718 119.800 -0.055 0.000 2.079 102 Q HA -0.125 4.237 4.340 0.037 0.000 0.200 102 Q C 2.301 178.219 176.000 -0.136 0.000 0.974 102 Q CA 1.671 57.371 55.803 -0.171 0.000 0.840 102 Q CB -0.084 28.584 28.738 -0.116 0.000 0.898 102 Q HN 0.422 nan 8.270 nan 0.000 0.430 103 M N -0.923 118.600 119.600 -0.128 0.000 2.123 103 M HA -0.119 4.383 4.480 0.037 0.000 0.263 103 M C 0.569 176.605 176.300 -0.440 0.000 1.069 103 M CA 1.596 56.664 55.300 -0.387 0.000 1.133 103 M CB 0.203 32.157 32.600 -1.075 0.000 1.356 103 M HN 0.250 nan 8.290 nan 0.000 0.415 104 W N -1.469 119.872 121.300 0.070 0.000 2.725 104 W HA 0.529 5.211 4.660 0.036 0.000 0.336 104 W C 1.231 177.767 176.519 0.029 0.000 1.012 104 W CA 0.503 57.873 57.345 0.041 0.000 1.566 104 W CB -0.560 28.926 29.460 0.043 0.000 1.068 104 W HN 0.450 nan 8.180 nan 0.000 0.546 105 G N 1.290 110.190 108.800 0.168 0.000 2.179 105 G HA2 -0.290 3.692 3.960 0.037 0.000 0.260 105 G HA3 -0.290 3.692 3.960 0.037 0.000 0.260 105 G C 0.043 175.150 174.900 0.345 0.000 0.977 105 G CA 0.287 45.456 45.100 0.115 0.000 0.641 105 G HN 0.100 nan 8.290 nan 0.000 0.533 106 V N 0.473 120.629 119.914 0.404 0.000 2.715 106 V HA 0.588 4.730 4.120 0.037 0.000 0.299 106 V C 1.160 177.510 176.094 0.427 0.000 1.054 106 V CA 1.170 63.689 62.300 0.365 0.000 1.077 106 V CB 1.226 33.246 31.823 0.328 0.000 0.972 106 V HN 0.383 nan 8.190 nan 0.000 0.484 107 K N 3.006 123.595 120.400 0.315 0.000 2.464 107 K HA 0.240 4.582 4.320 0.037 0.000 0.206 107 K C -0.195 176.591 176.600 0.310 0.000 1.186 107 K CA -0.166 56.321 56.287 0.334 0.000 0.990 107 K CB 0.574 33.185 32.500 0.185 0.000 1.003 107 K HN 0.745 nan 8.250 nan 0.000 0.562 108 D N 1.691 122.217 120.400 0.209 0.000 2.249 108 D HA 0.118 4.780 4.640 0.037 0.000 0.246 108 D C -1.939 174.446 176.300 0.142 0.000 1.114 108 D CA -2.339 51.754 54.000 0.154 0.000 0.854 108 D CB 1.762 42.614 40.800 0.087 0.000 1.132 108 D HN -0.255 nan 8.370 nan 0.000 0.461 109 P HA -0.199 nan 4.420 nan 0.000 0.215 109 P C 1.064 178.341 177.300 -0.038 0.000 1.157 109 P CA 1.084 64.263 63.100 0.131 0.000 0.874 109 P CB 0.209 31.992 31.700 0.139 0.000 0.790 110 Q N 0.153 119.912 119.800 -0.069 0.000 2.124 110 Q HA -0.198 4.164 4.340 0.037 0.000 0.202 110 Q C 2.132 178.038 176.000 -0.156 0.000 0.977 110 Q CA 1.769 57.481 55.803 -0.152 0.000 0.850 110 Q CB -0.901 27.779 28.738 -0.096 0.000 0.901 110 Q HN 0.259 nan 8.270 nan 0.000 0.429 111 E N -0.991 119.162 120.200 -0.078 0.000 2.051 111 E HA -0.188 4.184 4.350 0.037 0.000 0.192 111 E C 1.747 178.276 176.600 -0.119 0.000 0.991 111 E CA 1.075 57.427 56.400 -0.080 0.000 0.799 111 E CB -0.238 29.455 29.700 -0.012 0.000 0.748 111 E HN 0.451 nan 8.360 nan 0.000 0.449 112 A N 0.849 123.648 122.820 -0.035 0.000 1.902 112 A HA -0.280 4.063 4.320 0.037 0.000 0.217 112 A C 2.119 179.589 177.584 -0.189 0.000 1.181 112 A CA 1.828 53.857 52.037 -0.014 0.000 0.623 112 A CB -0.657 18.525 19.000 0.303 0.000 0.818 112 A HN 0.412 nan 8.150 nan 0.000 0.443 113 Q N -0.341 119.241 119.800 -0.362 0.000 2.119 113 Q HA -0.198 4.164 4.340 0.037 0.000 0.201 113 Q C 1.647 177.439 176.000 -0.346 0.000 0.972 113 Q CA 1.612 57.063 55.803 -0.587 0.000 0.847 113 Q CB -0.153 27.980 28.738 -1.008 0.000 0.903 113 Q HN 0.666 nan 8.270 nan 0.000 0.433 114 N N 0.594 119.119 118.700 -0.293 0.000 2.120 114 N HA -0.140 4.622 4.740 0.037 0.000 0.188 114 N C 1.821 177.163 175.510 -0.278 0.000 1.024 114 N CA 1.275 54.180 53.050 -0.243 0.000 0.852 114 N CB -0.248 38.119 38.487 -0.200 0.000 1.003 114 N HN 0.345 nan 8.380 nan 0.000 0.424 115 I N 0.987 121.331 120.570 -0.376 0.000 2.179 115 I HA -0.222 3.971 4.170 0.037 0.000 0.242 115 I C 2.064 177.895 176.117 -0.477 0.000 1.088 115 I CA 1.003 61.976 61.300 -0.545 0.000 1.357 115 I CB -0.167 37.251 38.000 -0.970 0.000 1.051 115 I HN 0.045 nan 8.210 nan 0.000 0.409 116 I N 0.478 120.814 120.570 -0.389 0.000 2.286 116 I HA -0.250 3.942 4.170 0.037 0.000 0.245 116 I C 2.201 178.237 176.117 -0.136 0.000 1.104 116 I CA 1.078 62.252 61.300 -0.211 0.000 1.397 116 I CB -0.502 37.431 38.000 -0.111 0.000 1.072 116 I HN 0.271 nan 8.210 nan 0.000 0.417 117 N N 1.242 119.857 118.700 -0.142 0.000 2.149 117 N HA -0.154 4.608 4.740 0.037 0.000 0.188 117 N C 1.854 177.294 175.510 -0.116 0.000 1.019 117 N CA 1.677 54.661 53.050 -0.110 0.000 0.857 117 N CB -0.325 38.087 38.487 -0.125 0.000 0.997 117 N HN 0.364 nan 8.380 nan 0.000 0.426 118 A N 1.250 123.980 122.820 -0.150 0.000 1.855 118 A HA -0.136 4.206 4.320 0.037 0.000 0.215 118 A C 2.067 179.568 177.584 -0.137 0.000 1.191 118 A CA 1.182 53.133 52.037 -0.142 0.000 0.613 118 A CB -0.613 18.287 19.000 -0.167 0.000 0.829 118 A HN 0.332 nan 8.150 nan 0.000 0.442 119 Q N -0.369 119.339 119.800 -0.152 0.000 2.291 119 Q HA -0.157 4.205 4.340 0.037 0.000 0.206 119 Q C 1.830 177.764 176.000 -0.110 0.000 0.976 119 Q CA 1.387 57.113 55.803 -0.129 0.000 0.875 119 Q CB -0.201 28.476 28.738 -0.101 0.000 0.927 119 Q HN 0.631 nan 8.270 nan 0.000 0.450 120 K N 0.427 120.775 120.400 -0.086 0.000 2.283 120 K HA -0.072 4.270 4.320 0.037 0.000 0.202 120 K C 1.133 177.691 176.600 -0.071 0.000 1.048 120 K CA 0.701 56.951 56.287 -0.061 0.000 0.948 120 K CB 0.279 32.756 32.500 -0.039 0.000 0.742 120 K HN -0.075 nan 8.250 nan 0.000 0.458 121 K N 0.894 121.241 120.400 -0.088 0.000 2.446 121 K HA 0.019 4.361 4.320 0.037 0.000 0.203 121 K C 1.059 177.587 176.600 -0.120 0.000 1.027 121 K CA 0.157 56.397 56.287 -0.078 0.000 1.166 121 K CB 0.441 32.901 32.500 -0.067 0.000 0.869 121 K HN 0.132 nan 8.250 nan 0.000 0.504 122 K N 0.442 120.709 120.400 -0.221 0.000 2.089 122 K HA -0.190 4.152 4.320 0.037 0.000 0.210 122 K C 0.303 176.674 176.600 -0.381 0.000 1.048 122 K CA 1.678 57.731 56.287 -0.390 0.000 0.926 122 K CB -0.036 32.069 32.500 -0.660 0.000 0.714 122 K HN 0.220 nan 8.250 nan 0.000 0.448 123 Y N 0.573 120.850 120.300 -0.039 0.000 2.751 123 Y HA 0.269 4.841 4.550 0.037 0.000 0.289 123 Y C 0.952 176.831 175.900 -0.034 0.000 1.110 123 Y CA -0.544 57.535 58.100 -0.035 0.000 1.251 123 Y CB 0.704 39.141 38.460 -0.039 0.000 1.178 123 Y HN 0.388 nan 8.280 nan 0.000 0.540 124 G N 0.817 109.657 108.800 0.067 0.000 2.598 124 G HA2 -0.329 3.653 3.960 0.037 0.000 0.269 124 G HA3 -0.329 3.653 3.960 0.037 0.000 0.269 124 G C 0.350 175.270 174.900 0.034 0.000 1.289 124 G CA 0.290 45.410 45.100 0.034 0.000 0.926 124 G HN 0.404 nan 8.290 nan 0.000 0.567 125 D N 0.888 121.298 120.400 0.017 0.000 2.363 125 D HA 0.007 4.669 4.640 0.037 0.000 0.226 125 D C 1.394 177.700 176.300 0.010 0.000 1.020 125 D CA 0.667 54.672 54.000 0.008 0.000 0.892 125 D CB 0.015 40.814 40.800 -0.002 0.000 0.900 125 D HN 0.578 nan 8.370 nan 0.000 0.531 126 K N 1.506 121.919 120.400 0.022 0.000 2.543 126 K HA -0.058 4.284 4.320 0.037 0.000 0.279 126 K C -0.256 176.341 176.600 -0.006 0.000 1.001 126 K CA -0.005 56.286 56.287 0.005 0.000 1.088 126 K CB 0.635 33.138 32.500 0.005 0.000 0.863 126 K HN -0.239 nan 8.250 nan 0.000 0.488 127 V N 7.592 127.495 119.914 -0.018 0.000 2.521 127 V HA 0.076 4.218 4.120 0.037 0.000 0.286 127 V C -1.970 174.103 176.094 -0.035 0.000 1.034 127 V CA -1.458 60.828 62.300 -0.023 0.000 1.045 127 V CB 0.710 32.520 31.823 -0.021 0.000 0.974 127 V HN 0.829 nan 8.190 nan 0.000 0.480 128 P HA 0.042 nan 4.420 nan 0.000 0.258 128 P C 0.561 177.829 177.300 -0.052 0.000 1.187 128 P CA 0.248 63.319 63.100 -0.050 0.000 0.767 128 P CB 0.471 32.145 31.700 -0.044 0.000 0.770 129 E N 2.080 122.238 120.200 -0.070 0.000 2.230 129 E HA -0.026 4.346 4.350 0.037 0.000 0.192 129 E C 0.604 177.173 176.600 -0.051 0.000 0.987 129 E CA 1.021 57.385 56.400 -0.059 0.000 0.841 129 E CB -0.010 29.647 29.700 -0.073 0.000 0.783 129 E HN 0.638 nan 8.360 nan 0.000 0.481 130 N N -1.657 117.008 118.700 -0.059 0.000 2.902 130 N HA 0.078 4.840 4.740 0.037 0.000 0.268 130 N C 0.301 175.782 175.510 -0.049 0.000 1.450 130 N CA -0.645 52.376 53.050 -0.049 0.000 0.819 130 N CB 0.455 38.916 38.487 -0.043 0.000 1.540 130 N HN -0.173 nan 8.380 nan 0.000 0.545 131 L N -0.215 120.985 121.223 -0.039 0.000 2.131 131 L HA 0.053 4.415 4.340 0.037 0.000 0.210 131 L C 2.026 178.882 176.870 -0.022 0.000 1.092 131 L CA 1.848 56.672 54.840 -0.027 0.000 0.759 131 L CB -0.711 41.333 42.059 -0.024 0.000 0.903 131 L HN 0.883 nan 8.230 nan 0.000 0.435 132 E N -0.668 119.518 120.200 -0.024 0.000 2.106 132 E HA -0.224 4.148 4.350 0.037 0.000 0.192 132 E C 1.955 178.372 176.600 -0.306 0.000 0.984 132 E CA 1.304 57.622 56.400 -0.137 0.000 0.806 132 E CB -0.038 29.674 29.700 0.020 0.000 0.750 132 E HN 0.630 nan 8.360 nan 0.000 0.458 133 E N -0.065 120.046 120.200 -0.148 0.000 2.107 133 E HA -0.218 4.154 4.350 0.037 0.000 0.191 133 E C 2.069 178.611 176.600 -0.097 0.000 0.982 133 E CA 0.890 57.231 56.400 -0.098 0.000 0.809 133 E CB -0.007 29.632 29.700 -0.102 0.000 0.756 133 E HN 0.141 nan 8.360 nan 0.000 0.459 134 Q N 1.279 121.021 119.800 -0.097 0.000 2.002 134 Q HA -0.173 4.189 4.340 0.037 0.000 0.204 134 Q C 2.033 177.982 176.000 -0.086 0.000 0.988 134 Q CA 2.235 57.994 55.803 -0.072 0.000 0.843 134 Q CB -0.542 28.163 28.738 -0.055 0.000 0.908 134 Q HN 0.217 nan 8.270 nan 0.000 0.420 135 A N 0.321 123.067 122.820 -0.123 0.000 1.908 135 A HA -0.171 4.171 4.320 0.037 0.000 0.218 135 A C 2.226 179.719 177.584 -0.152 0.000 1.181 135 A CA 1.727 53.710 52.037 -0.090 0.000 0.627 135 A CB -0.922 18.100 19.000 0.037 0.000 0.818 135 A HN 0.523 nan 8.150 nan 0.000 0.445 136 I N 0.757 121.121 120.570 -0.344 0.000 2.286 136 I HA -0.250 3.942 4.170 0.037 0.000 0.248 136 I C 2.705 178.778 176.117 -0.075 0.000 1.115 136 I CA 1.659 62.831 61.300 -0.213 0.000 1.392 136 I CB -0.331 37.552 38.000 -0.196 0.000 1.065 136 I HN 0.519 nan 8.210 nan 0.000 0.418 137 S N 0.422 116.091 115.700 -0.052 0.000 2.515 137 S HA -0.022 4.470 4.470 0.037 0.000 0.231 137 S C 1.772 176.364 174.600 -0.012 0.000 0.987 137 S CA 0.491 58.679 58.200 -0.021 0.000 0.936 137 S CB -0.115 63.079 63.200 -0.010 0.000 0.766 137 S HN 0.238 nan 8.310 nan 0.000 0.528 138 L N 1.319 122.540 121.223 -0.003 0.000 2.253 138 L HA 0.315 4.677 4.340 0.037 0.000 0.205 138 L C 2.110 179.018 176.870 0.064 0.000 1.078 138 L CA 1.071 55.924 54.840 0.021 0.000 0.805 138 L CB -0.472 41.597 42.059 0.016 0.000 0.963 138 L HN 0.555 nan 8.230 nan 0.000 0.459 139 V N -4.691 115.278 119.914 0.092 0.000 3.392 139 V HA 0.742 4.884 4.120 0.037 0.000 0.294 139 V C 0.610 176.769 176.094 0.108 0.000 1.561 139 V CA 0.140 62.527 62.300 0.145 0.000 1.056 139 V CB 0.100 32.107 31.823 0.306 0.000 0.882 139 V HN 0.417 nan 8.190 nan 0.000 0.440 140 G N 0.901 109.737 108.800 0.059 0.000 2.707 140 G HA2 -0.171 3.811 3.960 0.037 0.000 0.686 140 G HA3 -0.171 3.811 3.960 0.037 0.000 0.686 140 G C 0.094 175.044 174.900 0.083 0.000 1.315 140 G CA 0.305 45.425 45.100 0.034 0.000 0.832 140 G HN 0.415 nan 8.290 nan 0.000 0.573 141 E N -0.805 119.432 120.200 0.061 0.000 2.112 141 E HA -0.064 4.308 4.350 0.037 0.000 0.190 141 E C 1.836 178.522 176.600 0.143 0.000 0.979 141 E CA 1.137 57.617 56.400 0.133 0.000 0.814 141 E CB -0.005 29.737 29.700 0.071 0.000 0.762 141 E HN 0.489 nan 8.360 nan 0.000 0.460 142 D N 0.698 121.175 120.400 0.128 0.000 2.092 142 D HA -0.189 4.473 4.640 0.037 0.000 0.193 142 D C 2.052 178.290 176.300 -0.103 0.000 0.994 142 D CA 1.021 55.065 54.000 0.072 0.000 0.828 142 D CB -0.281 40.670 40.800 0.252 0.000 0.963 142 D HN 0.223 nan 8.370 nan 0.000 0.450 143 L N -0.384 120.778 121.223 -0.102 0.000 2.083 143 L HA -0.186 4.176 4.340 0.037 0.000 0.209 143 L C 2.451 179.227 176.870 -0.157 0.000 1.083 143 L CA 0.893 55.540 54.840 -0.322 0.000 0.752 143 L CB -0.439 41.397 42.059 -0.371 0.000 0.899 143 L HN 0.096 nan 8.230 nan 0.000 0.433 144 Y N 0.500 120.752 120.300 -0.080 0.000 2.163 144 Y HA -0.247 4.325 4.550 0.036 0.000 0.288 144 Y C 2.762 178.609 175.900 -0.089 0.000 1.136 144 Y CA 1.457 59.544 58.100 -0.021 0.000 1.147 144 Y CB -0.142 38.330 38.460 0.021 0.000 0.987 144 Y HN 0.100 nan 8.280 nan 0.000 0.509 145 Q N 0.341 120.001 119.800 -0.233 0.000 2.050 145 Q HA -0.155 4.207 4.340 0.037 0.000 0.202 145 Q C 2.521 178.183 176.000 -0.563 0.000 0.980 145 Q CA 1.746 57.349 55.803 -0.332 0.000 0.840 145 Q CB -0.842 27.844 28.738 -0.086 0.000 0.898 145 Q HN 0.637 nan 8.270 nan 0.000 0.424 146 A N -0.145 122.286 122.820 -0.648 0.000 1.930 146 A HA 0.013 4.356 4.320 0.037 0.000 0.215 146 A C 1.915 178.935 177.584 -0.940 0.000 1.176 146 A CA 0.815 52.166 52.037 -1.143 0.000 0.632 146 A CB -0.113 18.377 19.000 -0.849 0.000 0.819 146 A HN 0.307 nan 8.150 nan 0.000 0.445 147 L N -1.738 119.139 121.223 -0.577 0.000 2.817 147 L HA 0.362 4.724 4.340 0.037 0.000 0.248 147 L C 1.559 178.350 176.870 -0.132 0.000 1.133 147 L CA 0.093 54.739 54.840 -0.324 0.000 0.935 147 L CB 0.283 42.173 42.059 -0.281 0.000 1.266 147 L HN 0.274 nan 8.230 nan 0.000 0.535 148 I N -0.871 119.596 120.570 -0.172 0.000 3.570 148 I HA -0.018 4.174 4.170 0.037 0.000 0.270 148 I C 2.215 178.259 176.117 -0.122 0.000 1.162 148 I CA 0.185 61.445 61.300 -0.067 0.000 1.413 148 I CB 0.214 38.253 38.000 0.065 0.000 1.437 148 I HN 0.025 nan 8.210 nan 0.000 0.457 149 K N 1.790 121.883 120.400 -0.511 0.000 1.981 149 K HA -0.246 4.096 4.320 0.037 0.000 0.228 149 K C 1.993 178.550 176.600 -0.072 0.000 1.050 149 K CA 2.549 58.588 56.287 -0.414 0.000 1.001 149 K CB -0.781 31.332 32.500 -0.643 0.000 0.738 149 K HN 0.327 nan 8.250 nan 0.000 0.447 150 G N -0.449 108.331 108.800 -0.033 0.000 2.469 150 G HA2 -0.321 3.661 3.960 0.037 0.000 0.220 150 G HA3 -0.321 3.661 3.960 0.037 0.000 0.220 150 G C 1.425 176.397 174.900 0.120 0.000 1.136 150 G CA 1.319 46.466 45.100 0.077 0.000 0.759 150 G HN 0.562 nan 8.290 nan 0.000 0.562 151 Y N 1.744 122.056 120.300 0.020 0.000 2.114 151 Y HA -0.132 4.441 4.550 0.038 0.000 0.284 151 Y C 3.182 179.126 175.900 0.075 0.000 1.143 151 Y CA 2.291 60.420 58.100 0.048 0.000 1.135 151 Y CB -0.456 38.023 38.460 0.032 0.000 0.980 151 Y HN 0.196 nan 8.280 nan 0.000 0.499 152 T N 0.440 115.126 114.554 0.220 0.000 2.788 152 T HA -0.181 4.191 4.350 0.037 0.000 0.268 152 T C 1.574 176.407 174.700 0.222 0.000 1.044 152 T CA 1.801 64.043 62.100 0.236 0.000 1.139 152 T CB -0.249 68.777 68.868 0.263 0.000 0.867 152 T HN 0.477 nan 8.240 nan 0.000 0.454 153 E N 0.912 121.200 120.200 0.147 0.000 2.150 153 E HA -0.078 4.294 4.350 0.037 0.000 0.193 153 E C 2.287 178.949 176.600 0.102 0.000 0.985 153 E CA 0.775 57.260 56.400 0.142 0.000 0.814 153 E CB -0.051 29.711 29.700 0.104 0.000 0.752 153 E HN 0.450 nan 8.360 nan 0.000 0.466 154 K N 0.900 121.314 120.400 0.024 0.000 2.062 154 K HA -0.150 4.192 4.320 0.037 0.000 0.205 154 K C 2.364 178.922 176.600 -0.070 0.000 1.051 154 K CA 1.268 57.541 56.287 -0.024 0.000 0.941 154 K CB -0.046 32.410 32.500 -0.074 0.000 0.719 154 K HN 0.188 nan 8.250 nan 0.000 0.440 155 Q N -0.872 118.831 119.800 -0.161 0.000 2.369 155 Q HA -0.139 4.223 4.340 0.037 0.000 0.206 155 Q C 1.118 176.921 176.000 -0.328 0.000 0.963 155 Q CA 1.108 56.746 55.803 -0.274 0.000 0.894 155 Q CB -0.051 28.438 28.738 -0.415 0.000 0.965 155 Q HN 0.378 nan 8.270 nan 0.000 0.475 156 W N -0.140 121.151 121.300 -0.014 0.000 2.842 156 W HA 0.388 5.070 4.660 0.036 0.000 0.267 156 W C 1.024 177.570 176.519 0.046 0.000 1.219 156 W CA 0.483 57.844 57.345 0.027 0.000 1.458 156 W CB 1.171 30.649 29.460 0.030 0.000 1.006 156 W HN 0.316 nan 8.180 nan 0.000 0.603 157 G N 0.181 109.117 108.800 0.226 0.000 2.164 157 G HA2 -0.035 3.947 3.960 0.037 0.000 0.154 157 G HA3 -0.035 3.947 3.960 0.037 0.000 0.154 157 G C -0.064 174.923 174.900 0.145 0.000 1.014 157 G CA -0.343 44.858 45.100 0.168 0.000 0.683 157 G HN 0.055 nan 8.290 nan 0.000 0.500 158 R N -1.513 119.076 120.500 0.149 0.000 3.822 158 R HA 0.210 4.572 4.340 0.037 0.000 0.232 158 R C 0.281 176.646 176.300 0.108 0.000 0.787 158 R CA -0.073 56.095 56.100 0.113 0.000 0.716 158 R CB -1.343 29.012 30.300 0.092 0.000 1.534 158 R HN 0.662 nan 8.270 nan 0.000 0.443 159 S N 0.721 116.473 115.700 0.086 0.000 2.810 159 S HA 0.124 4.616 4.470 0.037 0.000 0.329 159 S C 1.274 175.921 174.600 0.078 0.000 1.231 159 S CA 0.631 58.879 58.200 0.081 0.000 1.042 159 S CB 0.504 63.744 63.200 0.065 0.000 0.756 159 S HN 0.561 nan 8.310 nan 0.000 0.504 160 A N 5.172 128.054 122.820 0.102 0.000 1.930 160 A HA -0.117 4.225 4.320 0.037 0.000 0.217 160 A C 2.144 179.770 177.584 0.069 0.000 1.175 160 A CA 1.460 53.565 52.037 0.113 0.000 0.627 160 A CB -0.344 18.795 19.000 0.232 0.000 0.815 160 A HN 0.854 nan 8.150 nan 0.000 0.443 161 K N -0.164 120.277 120.400 0.068 0.000 2.362 161 K HA -0.085 4.257 4.320 0.037 0.000 0.200 161 K C 0.296 176.902 176.600 0.010 0.000 1.046 161 K CA 1.315 57.620 56.287 0.030 0.000 0.952 161 K CB -0.092 32.426 32.500 0.031 0.000 0.753 161 K HN 0.411 nan 8.250 nan 0.000 0.466 162 E N 0.849 121.061 120.200 0.019 0.000 2.463 162 E HA 0.209 4.582 4.350 0.037 0.000 0.193 162 E C 0.067 176.661 176.600 -0.011 0.000 1.041 162 E CA -0.062 56.344 56.400 0.009 0.000 0.879 162 E CB 0.205 29.921 29.700 0.026 0.000 0.997 162 E HN 0.276 nan 8.360 nan 0.000 0.478 163 L N 1.120 122.325 121.223 -0.031 0.000 2.330 163 L HA 0.397 4.759 4.340 0.037 0.000 0.271 163 L C -2.427 174.382 176.870 -0.102 0.000 1.013 163 L CA -2.365 52.419 54.840 -0.094 0.000 0.816 163 L CB 1.573 43.544 42.059 -0.148 0.000 1.287 163 L HN -0.262 nan 8.230 nan 0.000 0.435 164 P HA 0.068 nan 4.420 nan 0.000 0.271 164 P C -0.045 177.219 177.300 -0.060 0.000 1.216 164 P CA -0.130 62.917 63.100 -0.089 0.000 0.771 164 P CB 1.103 32.736 31.700 -0.111 0.000 0.864 165 A N 3.491 126.302 122.820 -0.015 0.000 1.978 165 A HA -0.240 4.103 4.320 0.037 0.000 0.220 165 A C 1.839 179.433 177.584 0.017 0.000 1.170 165 A CA 1.343 53.373 52.037 -0.012 0.000 0.636 165 A CB -1.745 17.247 19.000 -0.014 0.000 0.810 165 A HN 0.574 nan 8.150 nan 0.000 0.448 166 F N 0.741 120.630 119.950 -0.103 0.000 2.147 166 F HA -0.246 4.303 4.527 0.038 0.000 0.301 166 F C 1.902 177.637 175.800 -0.107 0.000 1.084 166 F CA 1.664 59.608 58.000 -0.092 0.000 1.268 166 F CB -0.267 38.680 39.000 -0.088 0.000 1.009 166 F HN 0.230 nan 8.300 nan 0.000 0.486 167 I N -0.066 120.569 120.570 0.108 0.000 2.248 167 I HA -0.270 3.922 4.170 0.037 0.000 0.248 167 I C 0.600 176.722 176.117 0.008 0.000 1.107 167 I CA 1.247 62.539 61.300 -0.013 0.000 1.373 167 I CB -0.306 37.487 38.000 -0.346 0.000 1.055 167 I HN -0.053 nan 8.210 nan 0.000 0.418 168 I N 0.811 121.363 120.570 -0.031 0.000 2.437 168 I HA 0.110 4.302 4.170 0.037 0.000 0.279 168 I C 0.761 176.825 176.117 -0.088 0.000 1.028 168 I CA -0.224 61.055 61.300 -0.035 0.000 1.142 168 I CB 1.312 39.315 38.000 0.004 0.000 1.266 168 I HN -0.014 nan 8.210 nan 0.000 0.461 169 K N 5.238 125.558 120.400 -0.134 0.000 2.262 169 K HA 0.127 4.469 4.320 0.037 0.000 0.200 169 K C 0.413 176.943 176.600 -0.116 0.000 1.049 169 K CA 0.517 56.701 56.287 -0.171 0.000 0.979 169 K CB 0.424 32.774 32.500 -0.249 0.000 0.773 169 K HN 0.582 nan 8.250 nan 0.000 0.474 170 R N 0.052 120.494 120.500 -0.097 0.000 2.604 170 R HA 0.357 4.719 4.340 0.037 0.000 0.261 170 R C -1.651 174.587 176.300 -0.104 0.000 1.080 170 R CA -0.610 55.438 56.100 -0.086 0.000 0.917 170 R CB 0.728 30.978 30.300 -0.084 0.000 1.252 170 R HN -0.116 nan 8.270 nan 0.000 0.456 171 I N 2.816 123.321 120.570 -0.108 0.000 2.437 171 I HA 0.336 4.528 4.170 0.037 0.000 0.279 171 I C -2.145 173.861 176.117 -0.186 0.000 1.028 171 I CA -2.431 58.757 61.300 -0.186 0.000 1.142 171 I CB 1.927 39.826 38.000 -0.168 0.000 1.266 171 I HN 0.464 nan 8.210 nan 0.000 0.461 172 P HA 0.069 nan 4.420 nan 0.000 0.264 172 P C -0.794 176.408 177.300 -0.163 0.000 1.183 172 P CA 0.050 63.028 63.100 -0.202 0.000 0.763 172 P CB 0.703 32.236 31.700 -0.277 0.000 0.807 173 V N 4.339 124.195 119.914 -0.097 0.000 2.623 173 V HA 0.503 4.645 4.120 0.037 0.000 0.304 173 V C -0.033 175.912 176.094 -0.248 0.000 1.054 173 V CA -0.608 61.648 62.300 -0.074 0.000 0.882 173 V CB 1.979 33.798 31.823 -0.006 0.000 1.002 173 V HN 0.620 nan 8.190 nan 0.000 0.424 174 R N 3.010 123.308 120.500 -0.336 0.000 2.744 174 R HA 0.653 5.016 4.340 0.037 0.000 0.279 174 R C -1.334 174.661 176.300 -0.508 0.000 0.977 174 R CA -0.682 55.206 56.100 -0.353 0.000 0.906 174 R CB 1.540 31.731 30.300 -0.182 0.000 1.197 174 R HN 0.400 nan 8.270 nan 0.000 0.463 175 F N 1.150 121.159 119.950 0.098 0.000 2.916 175 F HA 0.222 4.771 4.527 0.037 0.000 0.294 175 F C 0.118 175.917 175.800 -0.001 0.000 1.189 175 F CA -0.349 57.710 58.000 0.099 0.000 1.369 175 F CB 0.846 39.904 39.000 0.096 0.000 0.961 175 F HN 0.626 nan 8.300 nan 0.000 0.508 176 T N -3.811 110.738 114.554 -0.008 0.000 2.916 176 T HA 0.540 4.912 4.350 0.037 0.000 0.292 176 T C -0.600 174.034 174.700 -0.109 0.000 1.055 176 T CA -0.715 61.398 62.100 0.022 0.000 1.009 176 T CB 1.536 70.441 68.868 0.062 0.000 1.118 176 T HN -0.111 nan 8.240 nan 0.000 0.497 177 F N 1.945 121.879 119.950 -0.026 0.000 2.405 177 F HA 0.508 5.056 4.527 0.034 0.000 0.358 177 F C 0.628 176.387 175.800 -0.069 0.000 1.151 177 F CA -0.185 57.778 58.000 -0.062 0.000 1.161 177 F CB 0.362 39.331 39.000 -0.053 0.000 1.245 177 F HN 0.601 nan 8.300 nan 0.000 0.545 178 D N 2.760 123.164 120.400 0.007 0.000 2.419 178 D HA 0.096 4.758 4.640 0.037 0.000 0.219 178 D C -0.264 175.996 176.300 -0.067 0.000 1.349 178 D CA -0.360 53.628 54.000 -0.020 0.000 0.964 178 D CB 0.519 41.300 40.800 -0.032 0.000 1.463 178 D HN 0.250 nan 8.370 nan 0.000 0.573 179 N N 2.037 120.708 118.700 -0.048 0.000 2.434 179 N HA -0.032 4.730 4.740 0.037 0.000 0.196 179 N C 0.235 175.714 175.510 -0.051 0.000 1.183 179 N CA -0.052 52.965 53.050 -0.056 0.000 0.849 179 N CB -0.080 38.381 38.487 -0.044 0.000 0.992 179 N HN 0.345 nan 8.380 nan 0.000 0.460 180 N N 0.817 119.482 118.700 -0.058 0.000 2.431 180 N HA -0.086 4.677 4.740 0.037 0.000 0.265 180 N C 0.715 176.171 175.510 -0.089 0.000 1.184 180 N CA -0.048 52.972 53.050 -0.049 0.000 0.943 180 N CB 0.308 38.775 38.487 -0.034 0.000 1.080 180 N HN 0.077 nan 8.380 nan 0.000 0.477 181 Y N 3.882 124.008 120.300 -0.291 0.000 2.274 181 Y HA 0.047 4.618 4.550 0.035 0.000 0.290 181 Y C -0.129 175.347 175.900 -0.707 0.000 1.145 181 Y CA 1.298 59.074 58.100 -0.540 0.000 1.203 181 Y CB 0.119 38.119 38.460 -0.768 0.000 0.984 181 Y HN 0.451 nan 8.280 nan 0.000 0.533 182 F N -1.075 118.860 119.950 -0.024 0.000 2.469 182 F HA 0.236 4.783 4.527 0.034 0.000 0.332 182 F C 1.226 176.949 175.800 -0.129 0.000 1.103 182 F CA -0.435 57.471 58.000 -0.156 0.000 0.979 182 F CB 1.454 40.308 39.000 -0.244 0.000 1.137 182 F HN -0.233 nan 8.300 nan 0.000 0.463 183 S N -1.011 114.709 115.700 0.033 0.000 2.593 183 S HA 0.031 4.523 4.470 0.037 0.000 0.217 183 S C -0.076 174.516 174.600 -0.014 0.000 0.966 183 S CA -0.392 57.801 58.200 -0.012 0.000 0.914 183 S CB -0.810 62.368 63.200 -0.036 0.000 0.776 183 S HN 0.566 nan 8.310 nan 0.000 0.523 184 D N 2.265 122.673 120.400 0.014 0.000 2.419 184 D HA 0.168 4.830 4.640 0.037 0.000 0.236 184 D C 1.118 177.323 176.300 -0.159 0.000 1.165 184 D CA -0.027 53.945 54.000 -0.047 0.000 0.882 184 D CB 0.422 41.210 40.800 -0.021 0.000 1.201 184 D HN 0.136 nan 8.370 nan 0.000 0.443 185 R N 0.740 121.062 120.500 -0.297 0.000 2.148 185 R HA -0.032 4.330 4.340 0.037 0.000 0.223 185 R C -0.546 175.202 176.300 -0.919 0.000 1.088 185 R CA 1.181 56.923 56.100 -0.596 0.000 0.985 185 R CB -0.137 29.711 30.300 -0.754 0.000 0.880 185 R HN 0.569 nan 8.270 nan 0.000 0.451 186 Y N -0.319 119.760 120.300 -0.369 0.000 2.391 186 Y HA 0.504 5.052 4.550 -0.005 0.000 0.341 186 Y C -0.523 175.091 175.900 -0.476 0.000 0.965 186 Y CA -0.977 56.667 58.100 -0.760 0.000 1.067 186 Y CB 2.037 39.662 38.460 -1.392 0.000 1.199 186 Y HN -0.023 nan 8.280 nan 0.000 0.450 187 Q N 1.970 121.630 119.800 -0.234 0.000 2.352 187 Q HA 0.712 5.074 4.340 0.037 0.000 0.270 187 Q C -1.231 175.078 176.000 0.516 0.000 1.006 187 Q CA -0.570 55.369 55.803 0.226 0.000 0.880 187 Q CB 2.605 31.493 28.738 0.249 0.000 1.392 187 Q HN 1.000 nan 8.270 nan 0.000 0.401 188 G N 2.241 111.537 108.800 0.826 0.000 2.342 188 G HA2 0.390 4.372 3.960 0.037 0.000 0.297 188 G HA3 0.390 4.372 3.960 0.037 0.000 0.297 188 G C -1.855 173.549 174.900 0.840 0.000 1.313 188 G CA -0.612 45.012 45.100 0.873 0.000 0.830 188 G HN 0.425 nan 8.290 nan 0.000 0.506 189 I N 1.393 122.271 120.570 0.513 0.000 2.569 189 I HA 0.434 4.627 4.170 0.037 0.000 0.296 189 I C -2.263 173.532 176.117 -0.537 0.000 1.028 189 I CA -2.416 58.921 61.300 0.061 0.000 1.082 189 I CB 2.118 40.139 38.000 0.035 0.000 1.264 189 I HN 0.206 nan 8.210 nan 0.000 0.429 190 P HA 0.102 nan 4.420 nan 0.000 0.276 190 P C -0.310 176.566 177.300 -0.706 0.000 1.243 190 P CA -0.161 62.032 63.100 -1.511 0.000 0.768 190 P CB 0.879 31.605 31.700 -1.623 0.000 0.856 191 V N 3.978 123.617 119.914 -0.458 0.000 2.450 191 V HA 0.298 4.441 4.120 0.037 0.000 0.281 191 V C 1.749 177.694 176.094 -0.248 0.000 1.019 191 V CA 1.742 63.899 62.300 -0.239 0.000 1.062 191 V CB -0.416 31.334 31.823 -0.122 0.000 0.979 191 V HN 1.047 nan 8.190 nan 0.000 0.477 192 G N 3.361 112.036 108.800 -0.209 0.000 2.195 192 G HA2 0.192 4.174 3.960 0.037 0.000 0.224 192 G HA3 0.192 4.174 3.960 0.037 0.000 0.224 192 G C 0.735 175.492 174.900 -0.239 0.000 0.990 192 G CA -0.125 44.860 45.100 -0.192 0.000 0.639 192 G HN 2.271 nan 8.290 nan 0.000 0.514 193 G N -1.907 106.687 108.800 -0.343 0.000 2.663 193 G HA2 0.117 4.099 3.960 0.037 0.000 0.686 193 G HA3 0.117 4.099 3.960 0.037 0.000 0.686 193 G C 0.113 174.729 174.900 -0.473 0.000 1.288 193 G CA 0.212 45.076 45.100 -0.394 0.000 0.836 193 G HN 0.875 nan 8.290 nan 0.000 0.584 194 Y N 0.170 120.281 120.300 -0.315 0.000 2.337 194 Y HA 0.007 4.578 4.550 0.036 0.000 0.293 194 Y C 3.315 179.118 175.900 -0.162 0.000 1.123 194 Y CA 2.052 60.005 58.100 -0.245 0.000 1.201 194 Y CB -0.150 38.165 38.460 -0.243 0.000 1.011 194 Y HN 0.626 nan 8.280 nan 0.000 0.545 195 T N 0.111 114.647 114.554 -0.030 0.000 2.746 195 T HA -0.235 4.137 4.350 0.037 0.000 0.267 195 T C 1.910 176.599 174.700 -0.018 0.000 1.039 195 T CA 1.652 63.765 62.100 0.022 0.000 1.142 195 T CB -0.198 68.667 68.868 -0.004 0.000 0.866 195 T HN 0.259 nan 8.240 nan 0.000 0.444 196 K N 0.530 120.876 120.400 -0.090 0.000 2.063 196 K HA -0.125 4.218 4.320 0.037 0.000 0.208 196 K C 2.293 178.833 176.600 -0.101 0.000 1.048 196 K CA 1.196 57.422 56.287 -0.101 0.000 0.928 196 K CB -0.331 32.081 32.500 -0.146 0.000 0.713 196 K HN 0.206 nan 8.250 nan 0.000 0.442 197 L N 1.444 122.592 121.223 -0.124 0.000 2.017 197 L HA -0.129 4.233 4.340 0.037 0.000 0.208 197 L C 1.989 178.826 176.870 -0.055 0.000 1.073 197 L CA 1.636 56.411 54.840 -0.109 0.000 0.745 197 L CB -0.278 41.715 42.059 -0.110 0.000 0.894 197 L HN 0.243 nan 8.230 nan 0.000 0.432 198 I N -0.624 119.942 120.570 -0.007 0.000 2.394 198 I HA -0.237 3.955 4.170 0.037 0.000 0.251 198 I C 2.334 178.446 176.117 -0.007 0.000 1.136 198 I CA 1.094 62.400 61.300 0.011 0.000 1.425 198 I CB -0.334 37.696 38.000 0.051 0.000 1.079 198 I HN 0.393 nan 8.210 nan 0.000 0.425 199 E N 0.719 120.912 120.200 -0.011 0.000 2.110 199 E HA -0.206 4.166 4.350 0.037 0.000 0.193 199 E C 2.106 178.683 176.600 -0.039 0.000 0.988 199 E CA 0.852 57.242 56.400 -0.017 0.000 0.804 199 E CB 0.076 29.766 29.700 -0.017 0.000 0.745 199 E HN 0.303 nan 8.360 nan 0.000 0.458 200 K N 0.415 120.779 120.400 -0.060 0.000 2.057 200 K HA -0.070 4.272 4.320 0.037 0.000 0.206 200 K C 2.072 178.622 176.600 -0.084 0.000 1.050 200 K CA 1.119 57.357 56.287 -0.082 0.000 0.935 200 K CB -0.243 32.189 32.500 -0.113 0.000 0.715 200 K HN 0.230 nan 8.250 nan 0.000 0.439 201 M N 0.404 119.956 119.600 -0.080 0.000 2.213 201 M HA -0.119 4.383 4.480 0.037 0.000 0.263 201 M C 1.811 178.083 176.300 -0.046 0.000 1.062 201 M CA 1.346 56.603 55.300 -0.071 0.000 1.105 201 M CB -0.197 32.376 32.600 -0.044 0.000 1.385 201 M HN -0.010 nan 8.290 nan 0.000 0.417 202 L N -0.594 120.608 121.223 -0.035 0.000 2.592 202 L HA 0.101 4.463 4.340 0.037 0.000 0.227 202 L C 0.734 177.590 176.870 -0.023 0.000 1.127 202 L CA -0.295 54.530 54.840 -0.025 0.000 0.884 202 L CB -0.329 41.718 42.059 -0.019 0.000 1.065 202 L HN 0.209 nan 8.230 nan 0.000 0.457 203 E N 0.774 120.956 120.200 -0.031 0.000 2.465 203 E HA 0.096 4.468 4.350 0.037 0.000 0.260 203 E C 1.159 177.749 176.600 -0.017 0.000 0.980 203 E CA 0.843 57.227 56.400 -0.027 0.000 0.927 203 E CB 0.305 29.981 29.700 -0.040 0.000 0.934 203 E HN 0.312 nan 8.360 nan 0.000 0.459 204 G N 2.587 111.382 108.800 -0.008 0.000 2.153 204 G HA2 -0.244 3.738 3.960 0.037 0.000 0.252 204 G HA3 -0.244 3.738 3.960 0.037 0.000 0.252 204 G C -0.120 174.790 174.900 0.016 0.000 0.994 204 G CA 0.212 45.314 45.100 0.003 0.000 0.698 204 G HN 0.456 nan 8.290 nan 0.000 0.521 205 V N 0.608 120.529 119.914 0.013 0.000 2.628 205 V HA 0.460 4.603 4.120 0.037 0.000 0.306 205 V C -0.238 175.870 176.094 0.023 0.000 1.045 205 V CA -1.159 61.156 62.300 0.024 0.000 0.905 205 V CB 1.898 33.725 31.823 0.005 0.000 0.997 205 V HN 0.209 nan 8.190 nan 0.000 0.436 206 D N 2.971 123.398 120.400 0.045 0.000 2.371 206 D HA 0.342 5.004 4.640 0.037 0.000 0.256 206 D C -0.420 175.866 176.300 -0.024 0.000 1.193 206 D CA 0.375 54.395 54.000 0.034 0.000 0.881 206 D CB 1.471 42.328 40.800 0.095 0.000 1.143 206 D HN 0.215 nan 8.370 nan 0.000 0.473 207 V N 3.492 123.394 119.914 -0.020 0.000 2.588 207 V HA 0.332 4.475 4.120 0.037 0.000 0.304 207 V C 0.103 176.176 176.094 -0.035 0.000 1.042 207 V CA -0.873 61.403 62.300 -0.039 0.000 0.877 207 V CB 2.198 34.003 31.823 -0.031 0.000 0.996 207 V HN 0.284 nan 8.190 nan 0.000 0.425 208 K N 4.960 125.332 120.400 -0.046 0.000 2.358 208 K HA 0.679 5.021 4.320 0.037 0.000 0.260 208 K C -1.129 175.444 176.600 -0.045 0.000 0.956 208 K CA -0.564 55.701 56.287 -0.036 0.000 0.834 208 K CB 2.260 34.742 32.500 -0.030 0.000 1.102 208 K HN 0.484 nan 8.250 nan 0.000 0.431 209 L N 0.214 121.410 121.223 -0.044 0.000 2.400 209 L HA 0.380 4.742 4.340 0.037 0.000 0.264 209 L C 1.298 178.135 176.870 -0.054 0.000 1.061 209 L CA -0.200 54.604 54.840 -0.061 0.000 0.799 209 L CB 0.984 43.007 42.059 -0.060 0.000 1.240 209 L HN 0.968 nan 8.230 nan 0.000 0.461 210 G N 1.573 110.330 108.800 -0.071 0.000 2.233 210 G HA2 -0.282 3.700 3.960 0.037 0.000 0.270 210 G HA3 -0.282 3.700 3.960 0.037 0.000 0.270 210 G C -0.203 174.673 174.900 -0.040 0.000 1.011 210 G CA 0.175 45.241 45.100 -0.057 0.000 0.762 210 G HN 0.384 nan 8.290 nan 0.000 0.511 211 I N 0.430 120.979 120.570 -0.035 0.000 2.410 211 I HA 0.251 4.443 4.170 0.037 0.000 0.286 211 I C -0.660 175.461 176.117 0.007 0.000 1.009 211 I CA -0.887 60.405 61.300 -0.014 0.000 1.111 211 I CB 1.776 39.774 38.000 -0.004 0.000 1.262 211 I HN -0.011 nan 8.210 nan 0.000 0.443 212 D N 6.198 126.602 120.400 0.007 0.000 2.393 212 D HA 0.015 4.677 4.640 0.037 0.000 0.232 212 D C 0.907 177.247 176.300 0.066 0.000 1.192 212 D CA -0.193 53.828 54.000 0.036 0.000 0.882 212 D CB 0.604 41.410 40.800 0.009 0.000 1.038 212 D HN 0.442 nan 8.370 nan 0.000 0.499 213 F N 4.433 124.371 119.950 -0.020 0.000 2.085 213 F HA -0.283 4.267 4.527 0.038 0.000 0.299 213 F C 1.554 177.326 175.800 -0.047 0.000 1.096 213 F CA 1.621 59.612 58.000 -0.016 0.000 1.227 213 F CB -0.111 38.913 39.000 0.040 0.000 0.983 213 F HN 0.450 nan 8.300 nan 0.000 0.482 214 L N 0.148 121.321 121.223 -0.084 0.000 2.450 214 L HA -0.163 4.199 4.340 0.037 0.000 0.224 214 L C 1.714 178.426 176.870 -0.264 0.000 1.149 214 L CA 0.820 55.501 54.840 -0.265 0.000 0.816 214 L CB -0.654 41.350 42.059 -0.092 0.000 0.932 214 L HN 0.089 nan 8.230 nan 0.000 0.449 215 K N -0.600 119.687 120.400 -0.188 0.000 2.417 215 K HA 0.082 4.424 4.320 0.037 0.000 0.196 215 K C -0.025 176.467 176.600 -0.180 0.000 1.023 215 K CA 0.363 56.560 56.287 -0.150 0.000 1.122 215 K CB 0.275 32.722 32.500 -0.088 0.000 0.850 215 K HN 0.068 nan 8.250 nan 0.000 0.521 216 D N 0.363 120.599 120.400 -0.274 0.000 3.484 216 D HA 0.075 4.737 4.640 0.037 0.000 0.315 216 D C 0.829 176.884 176.300 -0.408 0.000 1.516 216 D CA -0.035 53.812 54.000 -0.254 0.000 0.755 216 D CB 0.215 40.918 40.800 -0.162 0.000 1.306 216 D HN -0.186 nan 8.370 nan 0.000 0.615 217 K N 0.031 120.085 120.400 -0.577 0.000 2.001 217 K HA -0.185 4.158 4.320 0.037 0.000 0.214 217 K C 0.854 177.195 176.600 -0.433 0.000 1.050 217 K CA 1.749 57.538 56.287 -0.831 0.000 0.934 217 K CB 0.229 32.315 32.500 -0.691 0.000 0.718 217 K HN 0.164 nan 8.250 nan 0.000 0.443 218 D N -0.266 119.981 120.400 -0.254 0.000 2.084 218 D HA -0.149 4.514 4.640 0.037 0.000 0.194 218 D C 1.984 178.231 176.300 -0.088 0.000 0.990 218 D CA 1.171 55.093 54.000 -0.130 0.000 0.826 218 D CB -0.529 40.211 40.800 -0.100 0.000 0.971 218 D HN 0.150 nan 8.370 nan 0.000 0.453 219 S N -0.170 115.470 115.700 -0.099 0.000 2.356 219 S HA -0.092 4.400 4.470 0.037 0.000 0.223 219 S C 2.138 176.722 174.600 -0.027 0.000 1.032 219 S CA 0.708 58.874 58.200 -0.057 0.000 1.005 219 S CB -0.293 62.871 63.200 -0.061 0.000 0.867 219 S HN 0.170 nan 8.310 nan 0.000 0.449 220 L N 0.848 122.045 121.223 -0.044 0.000 2.141 220 L HA -0.000 4.362 4.340 0.037 0.000 0.209 220 L C 2.876 179.831 176.870 0.143 0.000 1.094 220 L CA 1.071 55.943 54.840 0.054 0.000 0.763 220 L CB -0.596 41.513 42.059 0.084 0.000 0.908 220 L HN 0.411 nan 8.230 nan 0.000 0.437 221 A N -0.072 122.823 122.820 0.126 0.000 1.969 221 A HA -0.170 4.172 4.320 0.037 0.000 0.218 221 A C 2.447 180.072 177.584 0.069 0.000 1.169 221 A CA 1.616 53.750 52.037 0.162 0.000 0.635 221 A CB -0.520 18.565 19.000 0.141 0.000 0.810 221 A HN 0.494 nan 8.150 nan 0.000 0.445 222 S N -0.291 115.427 115.700 0.030 0.000 2.555 222 S HA -0.016 4.476 4.470 0.037 0.000 0.230 222 S C 1.312 175.908 174.600 -0.006 0.000 0.978 222 S CA 0.907 59.108 58.200 0.002 0.000 0.934 222 S CB -0.318 62.877 63.200 -0.008 0.000 0.766 222 S HN 0.586 nan 8.310 nan 0.000 0.533 223 K N 1.320 121.741 120.400 0.034 0.000 2.487 223 K HA 0.427 4.769 4.320 0.037 0.000 0.192 223 K C 0.411 177.057 176.600 0.077 0.000 1.027 223 K CA 0.411 56.744 56.287 0.076 0.000 1.054 223 K CB 0.105 32.692 32.500 0.145 0.000 0.824 223 K HN 0.520 nan 8.250 nan 0.000 0.510 224 A N -0.462 122.347 122.820 -0.019 0.000 2.610 224 A HA 0.340 4.682 4.320 0.037 0.000 0.291 224 A C -0.218 177.264 177.584 -0.169 0.000 1.086 224 A CA -0.811 51.175 52.037 -0.085 0.000 0.677 224 A CB 0.671 19.683 19.000 0.019 0.000 1.278 224 A HN 0.112 nan 8.150 nan 0.000 0.414 225 H N -0.109 118.909 119.070 -0.086 0.000 2.395 225 H HA 0.099 4.677 4.556 0.037 0.000 0.299 225 H C 0.234 175.483 175.328 -0.131 0.000 1.070 225 H CA 1.301 57.281 56.048 -0.114 0.000 1.356 225 H CB 0.326 29.986 29.762 -0.170 0.000 1.401 225 H HN 0.380 nan 8.280 nan 0.000 0.524 226 R N 0.285 120.723 120.500 -0.103 0.000 2.686 226 R HA 0.378 4.740 4.340 0.037 0.000 0.283 226 R C -1.001 175.318 176.300 0.030 0.000 0.978 226 R CA -0.636 55.427 56.100 -0.062 0.000 0.897 226 R CB 1.613 31.795 30.300 -0.196 0.000 1.192 226 R HN -0.069 nan 8.270 nan 0.000 0.457 227 I N 4.217 124.822 120.570 0.057 0.000 2.441 227 I HA 0.457 4.649 4.170 0.037 0.000 0.295 227 I C -0.083 176.034 176.117 0.000 0.000 0.994 227 I CA -0.636 60.664 61.300 0.000 0.000 1.144 227 I CB 1.657 39.611 38.000 -0.077 0.000 1.314 227 I HN 0.530 nan 8.210 nan 0.000 0.445 228 I N 6.415 126.976 120.570 -0.016 0.000 2.382 228 I HA 0.215 4.407 4.170 0.037 0.000 0.285 228 I C -1.082 174.959 176.117 -0.126 0.000 1.007 228 I CA -0.767 60.521 61.300 -0.020 0.000 1.142 228 I CB 1.428 39.463 38.000 0.059 0.000 1.289 228 I HN 0.432 nan 8.210 nan 0.000 0.453 229 Y N 5.862 125.921 120.300 -0.402 0.000 2.335 229 Y HA 0.282 4.855 4.550 0.038 0.000 0.339 229 Y C 1.096 176.794 175.900 -0.337 0.000 0.987 229 Y CA -0.454 57.361 58.100 -0.475 0.000 1.140 229 Y CB 1.483 39.472 38.460 -0.785 0.000 1.173 229 Y HN 0.609 nan 8.280 nan 0.000 0.486 230 T N 1.425 115.521 114.554 -0.764 0.000 3.132 230 T HA 0.417 4.789 4.350 0.037 0.000 0.274 230 T C 0.653 174.969 174.700 -0.641 0.000 1.011 230 T CA 0.103 61.864 62.100 -0.564 0.000 0.899 230 T CB -0.421 68.274 68.868 -0.288 0.000 1.089 230 T HN 0.723 nan 8.240 nan 0.000 0.543 231 G N 1.975 110.018 108.800 -1.262 0.000 2.525 231 G HA2 0.593 4.575 3.960 0.037 0.000 0.287 231 G HA3 0.593 4.575 3.960 0.037 0.000 0.287 231 G C -2.871 171.937 174.900 -0.154 0.000 1.350 231 G CA -1.948 42.743 45.100 -0.680 0.000 1.039 231 G HN 0.148 nan 8.290 nan 0.000 0.513 232 P HA 0.066 nan 4.420 nan 0.000 0.263 232 P C 0.931 178.452 177.300 0.367 0.000 1.195 232 P CA -0.098 63.132 63.100 0.216 0.000 0.762 232 P CB 0.922 32.717 31.700 0.159 0.000 0.799 233 I N 3.240 124.022 120.570 0.354 0.000 2.315 233 I HA -0.219 3.973 4.170 0.037 0.000 0.248 233 I C 1.450 177.587 176.117 0.033 0.000 1.117 233 I CA 1.725 63.232 61.300 0.345 0.000 1.404 233 I CB 0.007 38.211 38.000 0.341 0.000 1.071 233 I HN 0.327 nan 8.210 nan 0.000 0.419 234 D N 0.106 120.336 120.400 -0.283 0.000 2.117 234 D HA -0.336 4.327 4.640 0.037 0.000 0.198 234 D C 2.017 177.931 176.300 -0.644 0.000 0.982 234 D CA 1.333 54.808 54.000 -0.876 0.000 0.828 234 D CB -0.793 39.658 40.800 -0.582 0.000 0.967 234 D HN 0.522 nan 8.370 nan 0.000 0.464 235 Q N -0.890 118.573 119.800 -0.562 0.000 2.167 235 Q HA -0.218 4.144 4.340 0.037 0.000 0.202 235 Q C 2.061 177.849 176.000 -0.353 0.000 0.970 235 Q CA 0.787 56.130 55.803 -0.768 0.000 0.855 235 Q CB -0.395 28.178 28.738 -0.276 0.000 0.911 235 Q HN 0.457 nan 8.270 nan 0.000 0.438 236 Y N -0.400 119.721 120.300 -0.298 0.000 2.256 236 Y HA -0.189 4.384 4.550 0.037 0.000 0.288 236 Y C 0.409 175.950 175.900 -0.599 0.000 1.155 236 Y CA 1.376 59.199 58.100 -0.462 0.000 1.203 236 Y CB 0.110 38.185 38.460 -0.640 0.000 0.980 236 Y HN 0.112 nan 8.280 nan 0.000 0.530 237 F N 1.285 121.237 119.950 0.003 0.000 2.837 237 F HA 0.193 4.742 4.527 0.037 0.000 0.298 237 F C 0.087 175.835 175.800 -0.086 0.000 1.161 237 F CA -0.465 57.542 58.000 0.012 0.000 1.353 237 F CB -0.119 38.991 39.000 0.184 0.000 0.951 237 F HN -0.000 nan 8.300 nan 0.000 0.508 238 D N -0.680 119.658 120.400 -0.103 0.000 2.751 238 D HA -0.313 4.350 4.640 0.037 0.000 0.233 238 D C -0.191 176.163 176.300 0.090 0.000 1.149 238 D CA 0.699 54.666 54.000 -0.055 0.000 0.682 238 D CB -1.765 39.037 40.800 0.004 0.000 1.068 238 D HN 0.510 nan 8.370 nan 0.000 0.429 239 Y N -2.149 118.245 120.300 0.157 0.000 4.236 239 Y HA -0.366 4.206 4.550 0.037 0.000 0.220 239 Y C 1.938 177.966 175.900 0.214 0.000 1.115 239 Y CA 1.350 59.586 58.100 0.227 0.000 1.811 239 Y CB -2.344 36.210 38.460 0.156 0.000 1.581 239 Y HN 0.345 nan 8.280 nan 0.000 0.643 240 R N 0.216 120.827 120.500 0.186 0.000 2.165 240 R HA -0.233 4.129 4.340 0.037 0.000 0.254 240 R C 1.141 177.294 176.300 -0.244 0.000 1.153 240 R CA 2.526 58.530 56.100 -0.160 0.000 0.971 240 R CB -0.453 29.546 30.300 -0.502 0.000 0.878 240 R HN 0.498 nan 8.270 nan 0.000 0.449 241 F N -0.371 119.661 119.950 0.136 0.000 2.639 241 F HA 0.379 4.928 4.527 0.037 0.000 0.302 241 F C 0.763 176.636 175.800 0.121 0.000 1.097 241 F CA 0.066 58.053 58.000 -0.021 0.000 1.294 241 F CB 1.375 40.158 39.000 -0.361 0.000 1.027 241 F HN 0.334 nan 8.300 nan 0.000 0.550 242 G N 0.874 109.921 108.800 0.412 0.000 2.570 242 G HA2 0.242 4.224 3.960 0.037 0.000 0.686 242 G HA3 0.242 4.224 3.960 0.037 0.000 0.686 242 G C -1.135 174.072 174.900 0.511 0.000 1.257 242 G CA -0.851 44.468 45.100 0.365 0.000 0.846 242 G HN 0.421 nan 8.290 nan 0.000 0.627 243 A N 0.309 123.373 122.820 0.407 0.000 2.310 243 A HA 0.788 5.130 4.320 0.037 0.000 0.299 243 A C 0.653 178.490 177.584 0.422 0.000 1.147 243 A CA -0.444 51.890 52.037 0.495 0.000 0.818 243 A CB 0.589 19.775 19.000 0.310 0.000 1.096 243 A HN 1.279 nan 8.150 nan 0.000 0.495 244 L N 2.010 123.454 121.223 0.368 0.000 2.416 244 L HA 0.148 4.511 4.340 0.037 0.000 0.272 244 L C 0.555 177.536 176.870 0.184 0.000 1.161 244 L CA 0.089 54.990 54.840 0.103 0.000 0.845 244 L CB 0.487 42.390 42.059 -0.261 0.000 1.119 244 L HN 0.729 nan 8.230 nan 0.000 0.464 245 E N 2.410 122.664 120.200 0.090 0.000 2.331 245 E HA 0.328 4.700 4.350 0.037 0.000 0.272 245 E C -1.443 174.940 176.600 -0.362 0.000 1.036 245 E CA -0.195 56.174 56.400 -0.051 0.000 0.864 245 E CB 1.059 30.857 29.700 0.164 0.000 1.035 245 E HN 0.292 nan 8.360 nan 0.000 0.408 246 Y N 0.384 120.016 120.300 -1.113 0.000 2.576 246 Y HA 0.361 4.933 4.550 0.036 0.000 0.346 246 Y C 0.083 175.627 175.900 -0.593 0.000 1.018 246 Y CA -0.959 56.629 58.100 -0.853 0.000 1.050 246 Y CB 1.702 39.501 38.460 -1.102 0.000 1.280 246 Y HN 0.270 nan 8.280 nan 0.000 0.474 247 R N 0.965 121.420 120.500 -0.074 0.000 2.428 247 R HA 0.638 5.001 4.340 0.037 0.000 0.294 247 R C -0.671 175.747 176.300 0.197 0.000 1.000 247 R CA -0.652 55.457 56.100 0.016 0.000 0.960 247 R CB 1.969 32.167 30.300 -0.171 0.000 1.076 247 R HN 0.597 nan 8.270 nan 0.000 0.475 248 S N 1.756 117.616 115.700 0.266 0.000 2.677 248 S HA 0.744 5.236 4.470 0.037 0.000 0.304 248 S C -0.998 173.621 174.600 0.032 0.000 1.108 248 S CA -0.701 57.712 58.200 0.355 0.000 0.944 248 S CB 0.993 64.506 63.200 0.521 0.000 1.127 248 S HN 0.398 nan 8.310 nan 0.000 0.511 249 L N 1.777 122.827 121.223 -0.287 0.000 2.376 249 L HA 0.664 5.026 4.340 0.037 0.000 0.258 249 L C -1.049 175.508 176.870 -0.522 0.000 1.013 249 L CA -0.923 53.575 54.840 -0.570 0.000 0.822 249 L CB 2.353 43.783 42.059 -1.049 0.000 1.388 249 L HN 0.725 nan 8.230 nan 0.000 0.413 250 K N 0.429 120.533 120.400 -0.493 0.000 2.426 250 K HA 0.750 5.093 4.320 0.037 0.000 0.251 250 K C -1.772 174.600 176.600 -0.379 0.000 0.941 250 K CA -0.619 55.499 56.287 -0.283 0.000 0.808 250 K CB 2.160 34.614 32.500 -0.076 0.000 1.265 250 K HN 0.253 nan 8.250 nan 0.000 0.432 251 F N 1.078 121.121 119.950 0.155 0.000 2.507 251 F HA 0.335 4.884 4.527 0.037 0.000 0.325 251 F C -0.292 175.590 175.800 0.137 0.000 1.116 251 F CA -0.858 57.246 58.000 0.172 0.000 0.930 251 F CB 2.124 41.211 39.000 0.146 0.000 1.146 251 F HN 0.375 nan 8.300 nan 0.000 0.447 252 E N 2.326 122.728 120.200 0.336 0.000 2.129 252 E HA 0.358 4.731 4.350 0.037 0.000 0.268 252 E C -0.866 175.818 176.600 0.140 0.000 0.900 252 E CA -0.447 56.068 56.400 0.192 0.000 0.755 252 E CB 1.939 31.751 29.700 0.187 0.000 1.117 252 E HN 0.451 nan 8.360 nan 0.000 0.410 253 T N 2.656 117.254 114.554 0.074 0.000 2.823 253 T HA 0.415 4.788 4.350 0.037 0.000 0.279 253 T C -0.259 174.400 174.700 -0.067 0.000 0.998 253 T CA -0.578 61.530 62.100 0.014 0.000 0.994 253 T CB 1.595 70.465 68.868 0.003 0.000 0.960 253 T HN 0.263 nan 8.240 nan 0.000 0.448 254 E N 1.443 121.561 120.200 -0.137 0.000 2.293 254 E HA 0.411 4.783 4.350 0.037 0.000 0.270 254 E C -0.687 175.698 176.600 -0.359 0.000 0.879 254 E CA -0.847 55.389 56.400 -0.274 0.000 0.756 254 E CB 2.408 31.873 29.700 -0.392 0.000 1.208 254 E HN 0.382 nan 8.360 nan 0.000 0.428 255 R N 2.941 123.224 120.500 -0.363 0.000 2.346 255 R HA 0.284 4.646 4.340 0.037 0.000 0.311 255 R C -0.966 175.045 176.300 -0.481 0.000 0.983 255 R CA -0.349 55.576 56.100 -0.292 0.000 0.880 255 R CB 0.672 30.877 30.300 -0.158 0.000 1.100 255 R HN 0.510 nan 8.270 nan 0.000 0.453 256 H N 2.839 121.726 119.070 -0.306 0.000 2.538 256 H HA 0.135 4.713 4.556 0.037 0.000 0.353 256 H C -0.634 174.362 175.328 -0.553 0.000 1.109 256 H CA -0.714 54.978 56.048 -0.594 0.000 1.192 256 H CB 2.258 31.313 29.762 -1.179 0.000 1.555 256 H HN 0.604 nan 8.280 nan 0.000 0.518 257 E N 2.608 122.625 120.200 -0.305 0.000 2.452 257 E HA 0.152 4.524 4.350 0.037 0.000 0.293 257 E C -1.075 175.541 176.600 0.026 0.000 1.535 257 E CA -0.076 56.265 56.400 -0.098 0.000 1.816 257 E CB -0.695 29.003 29.700 -0.003 0.000 1.494 257 E HN 0.292 nan 8.360 nan 0.000 0.464 258 F N -2.796 117.235 119.950 0.136 0.000 2.654 258 F HA 0.473 5.021 4.527 0.036 0.000 0.308 258 F C -2.292 173.555 175.800 0.078 0.000 1.108 258 F CA -2.678 55.378 58.000 0.093 0.000 0.957 258 F CB 0.853 39.900 39.000 0.079 0.000 1.309 258 F HN -0.235 nan 8.300 nan 0.000 0.446 259 P HA -0.044 nan 4.420 nan 0.000 0.225 259 P C -0.448 176.967 177.300 0.191 0.000 1.156 259 P CA 1.095 64.295 63.100 0.166 0.000 0.787 259 P CB 0.390 32.155 31.700 0.108 0.000 0.802 260 N N -1.074 117.819 118.700 0.320 0.000 2.533 260 N HA 0.122 4.884 4.740 0.037 0.000 0.289 260 N C -0.422 175.298 175.510 0.351 0.000 1.103 260 N CA -0.671 52.561 53.050 0.303 0.000 0.877 260 N CB 0.480 39.100 38.487 0.221 0.000 1.419 260 N HN -0.241 nan 8.380 nan 0.000 0.517 261 F N 3.269 123.378 119.950 0.264 0.000 2.147 261 F HA 0.053 4.601 4.527 0.036 0.000 0.291 261 F C 1.799 177.656 175.800 0.094 0.000 1.093 261 F CA 1.548 59.677 58.000 0.216 0.000 1.263 261 F CB 0.561 39.707 39.000 0.242 0.000 1.036 261 F HN 0.682 nan 8.300 nan 0.000 0.481 262 Q N -1.105 118.784 119.800 0.149 0.000 2.140 262 Q HA 0.311 4.674 4.340 0.037 0.000 0.227 262 Q C 1.070 177.063 176.000 -0.011 0.000 0.798 262 Q CA 0.446 56.224 55.803 -0.042 0.000 0.987 262 Q CB 1.008 29.794 28.738 0.081 0.000 1.161 262 Q HN 0.353 nan 8.270 nan 0.000 0.480 263 G N 1.416 110.240 108.800 0.040 0.000 2.179 263 G HA2 -0.323 3.659 3.960 0.037 0.000 0.257 263 G HA3 -0.323 3.659 3.960 0.037 0.000 0.257 263 G C -0.286 174.359 174.900 -0.425 0.000 1.010 263 G CA 0.650 45.626 45.100 -0.207 0.000 0.736 263 G HN 0.496 nan 8.290 nan 0.000 0.513 264 N N -2.245 116.256 118.700 -0.331 0.000 2.636 264 N HA 0.651 5.413 4.740 0.037 0.000 0.261 264 N C 0.838 176.348 175.510 -0.000 0.000 1.195 264 N CA 0.600 53.525 53.050 -0.208 0.000 0.902 264 N CB 0.538 38.969 38.487 -0.093 0.000 1.627 264 N HN 0.540 nan 8.380 nan 0.000 0.491 265 A N 0.897 123.702 122.820 -0.025 0.000 1.873 265 A HA 0.151 4.494 4.320 0.037 0.000 0.215 265 A C 0.193 177.675 177.584 -0.169 0.000 1.186 265 A CA 1.351 53.216 52.037 -0.287 0.000 0.616 265 A CB -0.099 18.477 19.000 -0.706 0.000 0.823 265 A HN 0.354 nan 8.150 nan 0.000 0.442 266 V N 0.357 120.267 119.914 -0.006 0.000 2.531 266 V HA 0.496 4.638 4.120 0.037 0.000 0.301 266 V C -0.881 175.239 176.094 0.044 0.000 1.034 266 V CA -0.265 62.069 62.300 0.057 0.000 0.865 266 V CB 1.549 33.438 31.823 0.110 0.000 0.995 266 V HN 0.352 nan 8.190 nan 0.000 0.424 267 I N 4.552 125.178 120.570 0.094 0.000 2.478 267 I HA 0.456 4.648 4.170 0.037 0.000 0.287 267 I C -0.665 175.482 176.117 0.051 0.000 1.042 267 I CA -0.578 60.734 61.300 0.020 0.000 1.067 267 I CB 2.144 40.157 38.000 0.023 0.000 1.233 267 I HN 0.543 nan 8.210 nan 0.000 0.431 268 N N 5.367 124.018 118.700 -0.082 0.000 2.509 268 N HA 0.479 5.241 4.740 0.037 0.000 0.287 268 N C -1.174 174.208 175.510 -0.214 0.000 1.121 268 N CA -0.193 52.880 53.050 0.038 0.000 0.977 268 N CB 1.461 39.889 38.487 -0.098 0.000 1.167 268 N HN 0.274 nan 8.380 nan 0.000 0.476 269 F N -0.025 120.078 119.950 0.256 0.000 2.382 269 F HA 0.206 4.755 4.527 0.037 0.000 0.361 269 F C 1.488 177.442 175.800 0.256 0.000 1.109 269 F CA -0.791 57.330 58.000 0.201 0.000 1.031 269 F CB 1.100 40.166 39.000 0.111 0.000 1.234 269 F HN 0.419 nan 8.300 nan 0.000 0.445 270 T N -2.679 112.056 114.554 0.301 0.000 3.144 270 T HA 0.012 4.384 4.350 0.037 0.000 0.249 270 T C 0.206 175.116 174.700 0.350 0.000 1.089 270 T CA -0.203 62.084 62.100 0.311 0.000 0.989 270 T CB -0.266 68.668 68.868 0.110 0.000 0.992 270 T HN 0.308 nan 8.240 nan 0.000 0.540 271 D N 1.192 121.808 120.400 0.359 0.000 2.295 271 D HA 0.496 5.158 4.640 0.037 0.000 0.248 271 D C 1.268 177.656 176.300 0.147 0.000 1.154 271 D CA -0.208 53.956 54.000 0.273 0.000 0.857 271 D CB 1.475 42.326 40.800 0.085 0.000 1.117 271 D HN 0.160 nan 8.370 nan 0.000 0.468 272 A N 4.725 127.625 122.820 0.132 0.000 2.076 272 A HA -0.189 4.153 4.320 0.037 0.000 0.220 272 A C 1.675 179.278 177.584 0.031 0.000 1.160 272 A CA 0.941 53.022 52.037 0.073 0.000 0.653 272 A CB -0.225 18.820 19.000 0.075 0.000 0.801 272 A HN 0.646 nan 8.150 nan 0.000 0.455 273 N N -0.281 118.430 118.700 0.020 0.000 2.467 273 N HA 0.031 4.793 4.740 0.037 0.000 0.184 273 N C -0.214 175.263 175.510 -0.055 0.000 1.106 273 N CA 0.372 53.417 53.050 -0.010 0.000 0.892 273 N CB 0.327 38.809 38.487 -0.009 0.000 0.969 273 N HN 0.239 nan 8.380 nan 0.000 0.454 274 V N 2.748 122.601 119.914 -0.102 0.000 2.383 274 V HA 0.143 4.285 4.120 0.037 0.000 0.275 274 V C -1.378 174.523 176.094 -0.321 0.000 1.036 274 V CA -1.389 60.741 62.300 -0.283 0.000 0.889 274 V CB 1.926 33.528 31.823 -0.368 0.000 0.985 274 V HN -0.053 nan 8.190 nan 0.000 0.459 275 P HA -0.138 nan 4.420 nan 0.000 0.214 275 P C 0.090 177.319 177.300 -0.118 0.000 1.163 275 P CA 1.286 64.356 63.100 -0.050 0.000 0.889 275 P CB -0.091 31.736 31.700 0.211 0.000 0.790 276 Y N -1.777 118.332 120.300 -0.320 0.000 2.300 276 Y HA 0.389 4.961 4.550 0.037 0.000 0.328 276 Y C 1.672 177.448 175.900 -0.206 0.000 1.270 276 Y CA -0.317 57.415 58.100 -0.612 0.000 1.352 276 Y CB -0.884 36.915 38.460 -1.102 0.000 1.286 276 Y HN -0.173 nan 8.280 nan 0.000 0.536 277 T N -1.449 113.129 114.554 0.039 0.000 3.044 277 T HA 0.373 4.745 4.350 0.037 0.000 0.255 277 T C 0.429 175.416 174.700 0.478 0.000 1.073 277 T CA -0.006 62.189 62.100 0.158 0.000 1.125 277 T CB 0.042 68.845 68.868 -0.109 0.000 0.908 277 T HN 0.660 nan 8.240 nan 0.000 0.480 278 R N -0.322 120.426 120.500 0.413 0.000 2.739 278 R HA 0.705 5.067 4.340 0.037 0.000 0.271 278 R C -1.651 174.826 176.300 0.296 0.000 1.010 278 R CA -0.806 55.573 56.100 0.465 0.000 0.897 278 R CB 2.081 32.587 30.300 0.344 0.000 1.236 278 R HN 0.151 nan 8.270 nan 0.000 0.466 279 I N 2.883 123.666 120.570 0.355 0.000 2.447 279 I HA 0.422 4.614 4.170 0.037 0.000 0.287 279 I C -0.652 175.559 176.117 0.157 0.000 1.023 279 I CA -0.651 60.752 61.300 0.172 0.000 1.083 279 I CB 1.917 40.062 38.000 0.242 0.000 1.245 279 I HN 0.366 nan 8.210 nan 0.000 0.434 280 I N 5.663 126.255 120.570 0.036 0.000 2.378 280 I HA 0.279 4.471 4.170 0.037 0.000 0.291 280 I C -0.006 175.948 176.117 -0.272 0.000 0.992 280 I CA -0.386 60.844 61.300 -0.116 0.000 1.154 280 I CB 1.733 39.627 38.000 -0.177 0.000 1.315 280 I HN 0.584 nan 8.210 nan 0.000 0.448 281 E N 5.905 125.961 120.200 -0.241 0.000 2.173 281 E HA 0.208 4.580 4.350 0.037 0.000 0.249 281 E C 0.683 177.055 176.600 -0.380 0.000 0.923 281 E CA -0.452 55.838 56.400 -0.184 0.000 0.754 281 E CB 0.408 30.159 29.700 0.085 0.000 1.177 281 E HN 0.602 nan 8.360 nan 0.000 0.430 282 H N 4.054 123.013 119.070 -0.184 0.000 2.357 282 H HA -0.224 4.354 4.556 0.036 0.000 0.296 282 H C 1.778 176.981 175.328 -0.209 0.000 1.108 282 H CA 2.028 57.983 56.048 -0.155 0.000 1.273 282 H CB 0.101 29.838 29.762 -0.042 0.000 1.367 282 H HN 0.516 nan 8.280 nan 0.000 0.498 283 K N 0.871 121.161 120.400 -0.184 0.000 2.209 283 K HA -0.153 4.189 4.320 0.037 0.000 0.204 283 K C 1.351 177.811 176.600 -0.234 0.000 1.048 283 K CA 1.386 57.535 56.287 -0.231 0.000 0.940 283 K CB -0.255 32.048 32.500 -0.328 0.000 0.729 283 K HN 0.388 nan 8.250 nan 0.000 0.451 284 H N -0.217 118.761 119.070 -0.155 0.000 2.559 284 H HA 0.018 4.595 4.556 0.036 0.000 0.273 284 H C 1.359 176.626 175.328 -0.102 0.000 1.000 284 H CA 0.626 56.621 56.048 -0.088 0.000 1.195 284 H CB -0.274 29.433 29.762 -0.092 0.000 1.368 284 H HN 0.297 nan 8.280 nan 0.000 0.592 285 F N 0.395 120.273 119.950 -0.120 0.000 2.325 285 F HA -0.059 4.489 4.527 0.035 0.000 0.299 285 F C 0.439 176.141 175.800 -0.163 0.000 1.090 285 F CA 0.529 58.211 58.000 -0.531 0.000 1.392 285 F CB 0.592 39.309 39.000 -0.470 0.000 1.053 285 F HN 0.041 nan 8.300 nan 0.000 0.521 286 D N -1.460 119.042 120.400 0.169 0.000 2.613 286 D HA 0.067 4.729 4.640 0.037 0.000 0.230 286 D C -1.250 175.150 176.300 0.166 0.000 1.365 286 D CA -0.582 53.527 54.000 0.181 0.000 0.976 286 D CB 0.280 41.138 40.800 0.097 0.000 1.415 286 D HN -0.029 nan 8.370 nan 0.000 0.589 287 Y N 4.205 124.571 120.300 0.109 0.000 2.954 287 Y HA 0.217 4.789 4.550 0.038 0.000 0.351 287 Y C -0.379 175.544 175.900 0.039 0.000 1.282 287 Y CA 0.853 59.003 58.100 0.083 0.000 1.614 287 Y CB 0.050 38.567 38.460 0.095 0.000 1.183 287 Y HN 0.242 nan 8.280 nan 0.000 0.566 288 V N 3.289 122.819 119.914 -0.639 0.000 3.120 288 V HA 0.506 4.648 4.120 0.037 0.000 0.303 288 V C -1.104 174.658 176.094 -0.553 0.000 1.238 288 V CA -1.296 60.696 62.300 -0.513 0.000 1.008 288 V CB 2.334 34.014 31.823 -0.239 0.000 1.064 288 V HN 0.536 nan 8.190 nan 0.000 0.434 289 E N 2.883 122.863 120.200 -0.367 0.000 2.035 289 E HA 0.590 4.962 4.350 0.037 0.000 0.271 289 E C -0.214 176.313 176.600 -0.121 0.000 0.953 289 E CA 0.021 56.286 56.400 -0.226 0.000 0.777 289 E CB 1.656 31.274 29.700 -0.137 0.000 1.104 289 E HN 1.086 nan 8.360 nan 0.000 0.408 290 T N -0.785 113.701 114.554 -0.114 0.000 2.906 290 T HA 0.420 4.792 4.350 0.037 0.000 0.295 290 T C 0.682 175.381 174.700 -0.001 0.000 1.061 290 T CA -0.912 61.164 62.100 -0.039 0.000 1.000 290 T CB 1.894 70.667 68.868 -0.158 0.000 1.103 290 T HN 0.146 nan 8.240 nan 0.000 0.486 291 K N 0.217 120.680 120.400 0.104 0.000 2.418 291 K HA 0.059 4.401 4.320 0.037 0.000 0.195 291 K C 0.968 177.641 176.600 0.123 0.000 1.035 291 K CA 0.278 56.624 56.287 0.099 0.000 1.003 291 K CB -0.097 32.459 32.500 0.093 0.000 0.793 291 K HN 0.754 nan 8.250 nan 0.000 0.494 292 H N -1.166 117.884 119.070 -0.032 0.000 2.693 292 H HA 0.474 5.053 4.556 0.038 0.000 0.348 292 H C -0.903 174.383 175.328 -0.070 0.000 1.222 292 H CA -0.436 55.570 56.048 -0.071 0.000 1.270 292 H CB 1.885 31.587 29.762 -0.099 0.000 1.798 292 H HN -0.236 nan 8.280 nan 0.000 0.592 293 T N 0.563 114.983 114.554 -0.224 0.000 2.956 293 T HA 0.412 4.784 4.350 0.037 0.000 0.312 293 T C -1.450 173.183 174.700 -0.112 0.000 1.151 293 T CA -0.607 61.349 62.100 -0.241 0.000 1.024 293 T CB 1.113 69.933 68.868 -0.080 0.000 1.140 293 T HN 0.451 nan 8.240 nan 0.000 0.473 294 V N 5.030 124.891 119.914 -0.088 0.000 2.394 294 V HA 0.619 4.761 4.120 0.037 0.000 0.282 294 V C -0.180 175.940 176.094 0.043 0.000 1.031 294 V CA -0.509 61.774 62.300 -0.029 0.000 0.881 294 V CB 1.514 33.321 31.823 -0.027 0.000 0.982 294 V HN 0.756 nan 8.190 nan 0.000 0.451 295 V N 4.056 123.945 119.914 -0.041 0.000 2.555 295 V HA 0.585 4.727 4.120 0.037 0.000 0.302 295 V C 0.069 176.138 176.094 -0.042 0.000 1.038 295 V CA -0.340 61.904 62.300 -0.093 0.000 0.887 295 V CB 2.353 33.954 31.823 -0.371 0.000 0.991 295 V HN 0.910 nan 8.190 nan 0.000 0.434 296 T N 4.518 119.080 114.554 0.014 0.000 2.824 296 T HA 0.448 4.820 4.350 0.037 0.000 0.282 296 T C -0.492 174.238 174.700 0.049 0.000 0.993 296 T CA -0.716 61.443 62.100 0.099 0.000 0.967 296 T CB 1.288 70.321 68.868 0.276 0.000 0.960 296 T HN 0.527 nan 8.240 nan 0.000 0.441 297 K N 2.273 122.692 120.400 0.031 0.000 2.183 297 K HA 0.359 4.701 4.320 0.037 0.000 0.274 297 K C -0.115 176.526 176.600 0.069 0.000 1.009 297 K CA -0.559 55.644 56.287 -0.141 0.000 0.888 297 K CB 1.509 33.809 32.500 -0.334 0.000 1.078 297 K HN 0.555 nan 8.250 nan 0.000 0.459 298 E N 3.395 123.587 120.200 -0.013 0.000 2.133 298 E HA 0.200 4.573 4.350 0.037 0.000 0.274 298 E C -1.453 175.075 176.600 -0.120 0.000 0.930 298 E CA -0.673 55.746 56.400 0.031 0.000 0.770 298 E CB 0.674 30.472 29.700 0.163 0.000 1.104 298 E HN 0.372 nan 8.360 nan 0.000 0.403 299 Y N 3.878 124.112 120.300 -0.110 0.000 2.376 299 Y HA 0.351 4.923 4.550 0.037 0.000 0.340 299 Y C -2.186 173.625 175.900 -0.148 0.000 0.965 299 Y CA -2.820 55.241 58.100 -0.065 0.000 1.078 299 Y CB 1.450 39.897 38.460 -0.022 0.000 1.193 299 Y HN 0.507 nan 8.280 nan 0.000 0.452 300 P HA 0.096 nan 4.420 nan 0.000 0.269 300 P C -0.837 176.469 177.300 0.010 0.000 1.209 300 P CA 0.026 63.102 63.100 -0.039 0.000 0.776 300 P CB 0.855 32.519 31.700 -0.059 0.000 0.876 301 L N 1.806 123.032 121.223 0.006 0.000 2.408 301 L HA 0.350 4.712 4.340 0.037 0.000 0.268 301 L C 0.186 177.116 176.870 0.100 0.000 0.986 301 L CA -0.926 53.941 54.840 0.044 0.000 0.820 301 L CB 2.005 44.087 42.059 0.039 0.000 1.303 301 L HN 0.376 nan 8.230 nan 0.000 0.411 302 E N 2.771 123.027 120.200 0.092 0.000 2.415 302 E HA -0.050 4.322 4.350 0.037 0.000 0.263 302 E C -1.490 175.217 176.600 0.178 0.000 0.995 302 E CA -0.055 56.422 56.400 0.127 0.000 0.915 302 E CB 0.702 30.450 29.700 0.080 0.000 0.951 302 E HN 0.429 nan 8.360 nan 0.000 0.449 303 W N 5.582 126.927 121.300 0.074 0.000 2.433 303 W HA 0.283 4.966 4.660 0.038 0.000 0.315 303 W C -0.956 175.617 176.519 0.090 0.000 1.087 303 W CA -0.623 56.781 57.345 0.098 0.000 1.205 303 W CB 0.742 30.289 29.460 0.146 0.000 1.288 303 W HN 0.243 nan 8.180 nan 0.000 0.504 304 K N 5.141 124.878 120.400 -1.105 0.000 2.375 304 K HA 0.320 4.663 4.320 0.037 0.000 0.249 304 K C -1.171 174.429 176.600 -1.666 0.000 0.942 304 K CA -1.231 54.397 56.287 -1.098 0.000 0.806 304 K CB 1.646 33.850 32.500 -0.494 0.000 1.227 304 K HN 0.371 nan 8.250 nan 0.000 0.430 305 V N 2.156 121.325 119.914 -1.242 0.000 2.486 305 V HA 0.219 4.361 4.120 0.037 0.000 0.290 305 V C 0.976 176.818 176.094 -0.420 0.000 0.991 305 V CA 2.415 64.314 62.300 -0.667 0.000 1.142 305 V CB -0.870 30.709 31.823 -0.407 0.000 0.926 305 V HN 1.074 nan 8.190 nan 0.000 0.472 306 G N 4.473 113.134 108.800 -0.231 0.000 2.705 306 G HA2 -0.139 3.843 3.960 0.037 0.000 0.193 306 G HA3 -0.139 3.843 3.960 0.037 0.000 0.193 306 G C 0.062 174.921 174.900 -0.069 0.000 1.015 306 G CA 0.039 45.066 45.100 -0.122 0.000 0.743 306 G HN 0.660 nan 8.290 nan 0.000 0.476 307 D N 1.154 121.462 120.400 -0.154 0.000 2.358 307 D HA 0.376 5.038 4.640 0.037 0.000 0.244 307 D C 0.019 176.479 176.300 0.267 0.000 1.163 307 D CA -0.136 53.881 54.000 0.028 0.000 0.945 307 D CB 0.809 41.584 40.800 -0.041 0.000 1.152 307 D HN 0.054 nan 8.370 nan 0.000 0.451 308 E N 1.838 122.197 120.200 0.265 0.000 2.351 308 E HA 0.114 4.486 4.350 0.037 0.000 0.266 308 E C -2.095 174.570 176.600 0.108 0.000 1.031 308 E CA -1.515 54.963 56.400 0.130 0.000 0.911 308 E CB 0.680 30.438 29.700 0.097 0.000 0.986 308 E HN 0.109 nan 8.360 nan 0.000 0.446 309 P HA 0.062 nan 4.420 nan 0.000 0.281 309 P C -0.409 176.587 177.300 -0.507 0.000 1.286 309 P CA 0.182 62.920 63.100 -0.603 0.000 0.772 309 P CB 0.391 31.282 31.700 -1.348 0.000 0.862 310 Y N 2.696 122.951 120.300 -0.075 0.000 2.488 310 Y HA 0.184 4.755 4.550 0.036 0.000 0.262 310 Y C 0.755 176.562 175.900 -0.155 0.000 1.108 310 Y CA 0.884 58.879 58.100 -0.176 0.000 1.299 310 Y CB -0.154 38.152 38.460 -0.256 0.000 1.231 310 Y HN 0.196 nan 8.280 nan 0.000 0.507 311 Y N 2.341 122.881 120.300 0.401 0.000 2.328 311 Y HA 0.369 4.940 4.550 0.036 0.000 0.337 311 Y C -2.419 173.442 175.900 -0.066 0.000 0.966 311 Y CA -3.249 54.966 58.100 0.191 0.000 1.136 311 Y CB 0.788 39.270 38.460 0.035 0.000 1.170 311 Y HN -0.067 nan 8.280 nan 0.000 0.470 312 P HA 0.022 nan 4.420 nan 0.000 0.275 312 P C 0.562 177.645 177.300 -0.362 0.000 1.227 312 P CA -0.039 62.515 63.100 -0.910 0.000 0.781 312 P CB 2.202 33.101 31.700 -1.336 0.000 0.906 313 V N 2.256 122.050 119.914 -0.201 0.000 2.358 313 V HA -0.196 3.946 4.120 0.037 0.000 0.246 313 V C 1.066 177.198 176.094 0.063 0.000 1.047 313 V CA 1.372 63.737 62.300 0.108 0.000 1.035 313 V CB -1.431 30.508 31.823 0.192 0.000 0.658 313 V HN 0.735 nan 8.190 nan 0.000 0.452 314 N N 1.475 120.158 118.700 -0.029 0.000 2.740 314 N HA -0.153 4.609 4.740 0.037 0.000 0.248 314 N C -0.360 175.120 175.510 -0.050 0.000 1.062 314 N CA 1.178 54.208 53.050 -0.034 0.000 0.704 314 N CB -0.789 37.638 38.487 -0.101 0.000 0.968 314 N HN 0.874 nan 8.380 nan 0.000 0.547 315 D N -1.229 119.129 120.400 -0.069 0.000 2.437 315 D HA 0.162 4.824 4.640 0.037 0.000 0.259 315 D C 1.238 177.435 176.300 -0.172 0.000 1.118 315 D CA -0.644 53.194 54.000 -0.271 0.000 1.017 315 D CB 0.237 40.913 40.800 -0.205 0.000 1.120 315 D HN 0.016 nan 8.370 nan 0.000 0.541 316 N N -0.110 118.451 118.700 -0.232 0.000 2.094 316 N HA -0.282 4.480 4.740 0.037 0.000 0.191 316 N C 1.478 176.966 175.510 -0.036 0.000 1.023 316 N CA 1.280 54.264 53.050 -0.110 0.000 0.857 316 N CB -0.014 38.407 38.487 -0.108 0.000 1.013 316 N HN 0.472 nan 8.380 nan 0.000 0.426 317 K N 0.632 121.012 120.400 -0.033 0.000 2.044 317 K HA -0.125 4.217 4.320 0.037 0.000 0.210 317 K C 1.685 178.308 176.600 0.038 0.000 1.049 317 K CA 1.372 57.662 56.287 0.005 0.000 0.927 317 K CB -0.075 32.435 32.500 0.017 0.000 0.713 317 K HN 0.275 nan 8.250 nan 0.000 0.443 318 N N -0.085 118.655 118.700 0.066 0.000 2.270 318 N HA -0.088 4.675 4.740 0.037 0.000 0.181 318 N C 1.718 177.313 175.510 0.141 0.000 1.016 318 N CA 0.888 53.993 53.050 0.093 0.000 0.870 318 N CB -0.010 38.573 38.487 0.159 0.000 0.979 318 N HN 0.222 nan 8.380 nan 0.000 0.431 319 M N 1.035 120.738 119.600 0.173 0.000 2.159 319 M HA -0.076 4.426 4.480 0.037 0.000 0.263 319 M C 1.876 178.288 176.300 0.186 0.000 1.063 319 M CA 1.156 56.593 55.300 0.228 0.000 1.110 319 M CB -0.995 31.693 32.600 0.148 0.000 1.374 319 M HN -0.019 nan 8.290 nan 0.000 0.411 320 E N 0.564 120.814 120.200 0.083 0.000 2.051 320 E HA -0.106 4.266 4.350 0.037 0.000 0.192 320 E C 2.107 178.695 176.600 -0.021 0.000 0.991 320 E CA 0.991 57.399 56.400 0.013 0.000 0.799 320 E CB -0.444 29.244 29.700 -0.019 0.000 0.748 320 E HN 0.403 nan 8.360 nan 0.000 0.449 321 L N -0.407 120.825 121.223 0.014 0.000 2.012 321 L HA -0.191 4.171 4.340 0.037 0.000 0.210 321 L C 2.256 179.166 176.870 0.066 0.000 1.073 321 L CA 1.430 56.270 54.840 0.001 0.000 0.748 321 L CB -0.319 41.798 42.059 0.096 0.000 0.891 321 L HN 0.237 nan 8.230 nan 0.000 0.431 322 F N 0.927 120.884 119.950 0.012 0.000 2.126 322 F HA -0.278 4.272 4.527 0.037 0.000 0.299 322 F C 2.443 178.274 175.800 0.052 0.000 1.096 322 F CA 1.760 59.806 58.000 0.078 0.000 1.255 322 F CB -0.215 38.837 39.000 0.087 0.000 0.997 322 F HN -0.080 nan 8.300 nan 0.000 0.479 323 K N 0.128 120.441 120.400 -0.146 0.000 2.147 323 K HA -0.186 4.156 4.320 0.037 0.000 0.205 323 K C 2.061 178.459 176.600 -0.337 0.000 1.049 323 K CA 1.578 57.710 56.287 -0.258 0.000 0.936 323 K CB -0.068 32.366 32.500 -0.109 0.000 0.722 323 K HN 0.277 nan 8.250 nan 0.000 0.446 324 K N -0.501 119.678 120.400 -0.368 0.000 2.057 324 K HA -0.148 4.194 4.320 0.037 0.000 0.206 324 K C 1.972 178.319 176.600 -0.423 0.000 1.050 324 K CA 1.550 57.519 56.287 -0.530 0.000 0.935 324 K CB -0.163 31.781 32.500 -0.927 0.000 0.715 324 K HN 0.210 nan 8.250 nan 0.000 0.439 325 Y N 0.666 120.810 120.300 -0.259 0.000 2.293 325 Y HA -0.097 4.476 4.550 0.037 0.000 0.291 325 Y C 2.475 178.064 175.900 -0.518 0.000 1.137 325 Y CA 0.477 58.399 58.100 -0.297 0.000 1.202 325 Y CB 0.153 38.542 38.460 -0.117 0.000 0.990 325 Y HN -0.045 nan 8.280 nan 0.000 0.537 326 R N 0.775 120.990 120.500 -0.474 0.000 2.096 326 R HA -0.145 4.217 4.340 0.037 0.000 0.235 326 R C 1.793 177.883 176.300 -0.350 0.000 1.127 326 R CA 1.342 57.130 56.100 -0.521 0.000 0.968 326 R CB -0.367 29.550 30.300 -0.638 0.000 0.861 326 R HN 0.552 nan 8.270 nan 0.000 0.440 327 E N 0.399 120.415 120.200 -0.307 0.000 2.051 327 E HA -0.130 4.242 4.350 0.037 0.000 0.192 327 E C 2.182 178.646 176.600 -0.227 0.000 0.991 327 E CA 0.891 57.156 56.400 -0.225 0.000 0.799 327 E CB -0.135 29.439 29.700 -0.211 0.000 0.748 327 E HN 0.219 nan 8.360 nan 0.000 0.449 328 L N 0.712 121.737 121.223 -0.331 0.000 2.012 328 L HA -0.214 4.148 4.340 0.037 0.000 0.210 328 L C 2.650 179.341 176.870 -0.299 0.000 1.073 328 L CA 1.111 55.694 54.840 -0.429 0.000 0.748 328 L CB -0.586 40.864 42.059 -1.014 0.000 0.891 328 L HN 0.169 nan 8.230 nan 0.000 0.431 329 A N -0.012 122.581 122.820 -0.378 0.000 1.978 329 A HA -0.242 4.100 4.320 0.037 0.000 0.220 329 A C 2.484 180.023 177.584 -0.075 0.000 1.170 329 A CA 2.020 53.896 52.037 -0.267 0.000 0.636 329 A CB -0.677 17.770 19.000 -0.921 0.000 0.810 329 A HN 0.544 nan 8.150 nan 0.000 0.448 330 S N -0.623 115.013 115.700 -0.106 0.000 2.474 330 S HA -0.087 4.405 4.470 0.037 0.000 0.235 330 S C 1.798 176.412 174.600 0.023 0.000 0.997 330 S CA 1.016 59.200 58.200 -0.026 0.000 0.949 330 S CB -0.338 62.830 63.200 -0.054 0.000 0.766 330 S HN 0.638 nan 8.310 nan 0.000 0.517 331 R N 0.403 120.920 120.500 0.027 0.000 2.254 331 R HA 0.271 4.634 4.340 0.037 0.000 0.195 331 R C 0.300 176.674 176.300 0.123 0.000 0.957 331 R CA 0.368 56.504 56.100 0.061 0.000 1.024 331 R CB 0.018 30.343 30.300 0.043 0.000 0.952 331 R HN 0.418 nan 8.270 nan 0.000 0.484 332 E N 1.762 122.076 120.200 0.190 0.000 2.070 332 E HA 0.029 4.401 4.350 0.037 0.000 0.282 332 E C -1.229 175.497 176.600 0.210 0.000 1.104 332 E CA -0.065 56.489 56.400 0.256 0.000 0.876 332 E CB 0.484 30.433 29.700 0.415 0.000 1.055 332 E HN -0.046 nan 8.360 nan 0.000 0.401 333 D N 2.555 123.050 120.400 0.157 0.000 2.332 333 D HA 0.307 4.969 4.640 0.037 0.000 0.252 333 D C -0.186 176.186 176.300 0.120 0.000 1.050 333 D CA -0.254 53.825 54.000 0.132 0.000 0.970 333 D CB 0.753 41.614 40.800 0.101 0.000 1.141 333 D HN 0.252 nan 8.370 nan 0.000 0.485 334 K N -1.093 119.372 120.400 0.108 0.000 3.553 334 K HA -0.092 4.250 4.320 0.037 0.000 0.303 334 K C -1.066 175.586 176.600 0.087 0.000 1.327 334 K CA 0.543 56.887 56.287 0.094 0.000 0.983 334 K CB -1.803 30.746 32.500 0.082 0.000 1.275 334 K HN 0.177 nan 8.250 nan 0.000 0.453 335 V N 1.503 121.471 119.914 0.090 0.000 2.409 335 V HA 0.507 4.649 4.120 0.037 0.000 0.291 335 V C 0.100 176.210 176.094 0.027 0.000 1.020 335 V CA -0.786 61.513 62.300 -0.000 0.000 0.848 335 V CB 1.429 33.217 31.823 -0.058 0.000 0.990 335 V HN 0.074 nan 8.190 nan 0.000 0.430 336 I N 5.270 125.826 120.570 -0.024 0.000 2.336 336 I HA 0.453 4.646 4.170 0.037 0.000 0.292 336 I C -0.511 175.563 176.117 -0.072 0.000 0.991 336 I CA 0.056 61.397 61.300 0.067 0.000 1.227 336 I CB 1.140 39.213 38.000 0.121 0.000 1.366 336 I HN 0.363 nan 8.210 nan 0.000 0.466 337 F N 4.593 124.555 119.950 0.020 0.000 2.385 337 F HA 0.728 5.277 4.527 0.036 0.000 0.360 337 F C 0.809 176.536 175.800 -0.121 0.000 1.122 337 F CA -0.461 57.536 58.000 -0.005 0.000 1.090 337 F CB 1.475 40.499 39.000 0.040 0.000 1.150 337 F HN 0.471 nan 8.300 nan 0.000 0.472 338 G N 0.912 109.551 108.800 -0.269 0.000 2.718 338 G HA2 0.645 4.627 3.960 0.037 0.000 0.295 338 G HA3 0.645 4.627 3.960 0.037 0.000 0.295 338 G C -0.678 173.524 174.900 -1.164 0.000 1.421 338 G CA -0.372 44.182 45.100 -0.911 0.000 0.902 338 G HN 1.033 nan 8.290 nan 0.000 0.501 339 G N 0.189 108.415 108.800 -0.958 0.000 2.555 339 G HA2 0.149 4.131 3.960 0.037 0.000 0.686 339 G HA3 0.149 4.131 3.960 0.037 0.000 0.686 339 G C 0.912 175.843 174.900 0.052 0.000 1.275 339 G CA 0.487 45.357 45.100 -0.384 0.000 0.871 339 G HN 1.462 nan 8.290 nan 0.000 0.603 340 R N -0.235 120.365 120.500 0.166 0.000 2.103 340 R HA -0.058 4.305 4.340 0.037 0.000 0.242 340 R C 2.296 178.671 176.300 0.126 0.000 1.142 340 R CA 2.084 58.301 56.100 0.195 0.000 0.960 340 R CB -0.448 29.916 30.300 0.107 0.000 0.858 340 R HN 0.483 nan 8.270 nan 0.000 0.439 341 L N 0.639 121.908 121.223 0.077 0.000 2.072 341 L HA 0.041 4.403 4.340 0.037 0.000 0.205 341 L C 2.887 179.869 176.870 0.187 0.000 1.079 341 L CA 1.063 55.971 54.840 0.114 0.000 0.752 341 L CB -0.507 41.542 42.059 -0.016 0.000 0.906 341 L HN 0.359 nan 8.230 nan 0.000 0.436 342 A N -0.205 122.690 122.820 0.125 0.000 2.066 342 A HA -0.122 4.221 4.320 0.037 0.000 0.218 342 A C 1.810 179.612 177.584 0.363 0.000 1.157 342 A CA 1.178 53.382 52.037 0.280 0.000 0.670 342 A CB -0.210 18.895 19.000 0.176 0.000 0.804 342 A HN 0.481 nan 8.150 nan 0.000 0.453 343 E N -2.367 117.982 120.200 0.248 0.000 2.538 343 E HA 0.134 4.506 4.350 0.037 0.000 0.207 343 E C -0.662 175.835 176.600 -0.172 0.000 1.002 343 E CA -0.691 55.842 56.400 0.222 0.000 0.952 343 E CB 0.147 29.951 29.700 0.173 0.000 1.031 343 E HN 0.425 nan 8.360 nan 0.000 0.476 344 Y N 2.077 122.261 120.300 -0.193 0.000 3.037 344 Y HA -0.367 4.206 4.550 0.038 0.000 0.204 344 Y C -0.639 175.021 175.900 -0.400 0.000 1.275 344 Y CA 0.812 58.714 58.100 -0.331 0.000 1.066 344 Y CB -1.376 36.708 38.460 -0.627 0.000 1.305 344 Y HN 0.140 nan 8.280 nan 0.000 0.499 345 K N 0.866 121.040 120.400 -0.376 0.000 2.532 345 K HA 0.558 4.900 4.320 0.037 0.000 0.265 345 K C -1.597 174.833 176.600 -0.284 0.000 0.948 345 K CA -1.145 54.877 56.287 -0.442 0.000 0.842 345 K CB 1.343 33.525 32.500 -0.531 0.000 1.392 345 K HN 0.089 nan 8.250 nan 0.000 0.436 346 Y N 2.586 122.726 120.300 -0.267 0.000 2.365 346 Y HA 0.310 4.881 4.550 0.035 0.000 0.340 346 Y C -1.534 174.318 175.900 -0.081 0.000 1.016 346 Y CA 0.043 58.101 58.100 -0.071 0.000 1.196 346 Y CB 0.468 38.953 38.460 0.042 0.000 1.167 346 Y HN 0.534 nan 8.280 nan 0.000 0.509 347 Y N 4.305 124.159 120.300 -0.743 0.000 2.429 347 Y HA 0.259 4.831 4.550 0.036 0.000 0.342 347 Y C 0.163 175.689 175.900 -0.623 0.000 1.004 347 Y CA -1.154 56.657 58.100 -0.483 0.000 1.075 347 Y CB 1.178 39.492 38.460 -0.243 0.000 1.214 347 Y HN 0.576 nan 8.280 nan 0.000 0.455 348 D N 1.752 122.102 120.400 -0.084 0.000 2.358 348 D HA 0.153 4.815 4.640 0.037 0.000 0.244 348 D C 0.922 177.156 176.300 -0.110 0.000 1.163 348 D CA 0.043 54.022 54.000 -0.034 0.000 0.945 348 D CB 1.149 41.974 40.800 0.042 0.000 1.152 348 D HN 0.637 nan 8.370 nan 0.000 0.451 349 M N 0.535 120.083 119.600 -0.085 0.000 2.117 349 M HA -0.198 4.304 4.480 0.037 0.000 0.262 349 M C 1.980 178.275 176.300 -0.009 0.000 1.065 349 M CA 1.279 56.580 55.300 0.000 0.000 1.114 349 M CB -0.422 32.282 32.600 0.174 0.000 1.361 349 M HN 0.487 nan 8.290 nan 0.000 0.408 350 H N -0.126 118.751 119.070 -0.321 0.000 2.423 350 H HA -0.085 4.498 4.556 0.044 0.000 0.297 350 H C 1.530 176.834 175.328 -0.040 0.000 1.075 350 H CA 1.357 57.310 56.048 -0.158 0.000 1.342 350 H CB -0.830 28.744 29.762 -0.313 0.000 1.395 350 H HN 0.511 nan 8.280 nan 0.000 0.530 351 Q N 0.486 119.901 119.800 -0.641 0.000 2.079 351 Q HA -0.051 4.311 4.340 0.037 0.000 0.200 351 Q C 2.665 178.504 176.000 -0.268 0.000 0.974 351 Q CA 1.406 56.996 55.803 -0.355 0.000 0.840 351 Q CB 0.039 28.687 28.738 -0.149 0.000 0.898 351 Q HN 0.290 nan 8.270 nan 0.000 0.430 352 V N 0.828 120.536 119.914 -0.344 0.000 2.427 352 V HA -0.211 3.931 4.120 0.037 0.000 0.248 352 V C 1.935 177.900 176.094 -0.216 0.000 1.051 352 V CA 1.326 63.368 62.300 -0.430 0.000 1.048 352 V CB -0.203 31.434 31.823 -0.310 0.000 0.666 352 V HN 0.336 nan 8.190 nan 0.000 0.456 353 I N -0.351 120.150 120.570 -0.115 0.000 2.226 353 I HA -0.210 3.982 4.170 0.037 0.000 0.245 353 I C 2.713 178.746 176.117 -0.139 0.000 1.100 353 I CA 1.850 63.087 61.300 -0.105 0.000 1.374 353 I CB -0.501 37.520 38.000 0.034 0.000 1.057 353 I HN 0.360 nan 8.210 nan 0.000 0.413 354 S N 0.604 116.278 115.700 -0.043 0.000 2.368 354 S HA -0.186 4.306 4.470 0.037 0.000 0.225 354 S C 2.210 176.893 174.600 0.139 0.000 1.030 354 S CA 1.487 59.736 58.200 0.082 0.000 0.999 354 S CB -0.198 63.086 63.200 0.139 0.000 0.844 354 S HN 0.471 nan 8.310 nan 0.000 0.459 355 A N 1.083 123.919 122.820 0.027 0.000 1.933 355 A HA 0.237 4.579 4.320 0.037 0.000 0.218 355 A C 2.417 180.002 177.584 0.001 0.000 1.175 355 A CA 1.781 53.879 52.037 0.101 0.000 0.628 355 A CB -1.221 17.834 19.000 0.092 0.000 0.814 355 A HN 0.740 nan 8.150 nan 0.000 0.444 356 A N -0.301 122.285 122.820 -0.390 0.000 1.929 356 A HA 0.054 4.396 4.320 0.037 0.000 0.216 356 A C 2.138 179.488 177.584 -0.391 0.000 1.176 356 A CA 1.290 52.837 52.037 -0.818 0.000 0.628 356 A CB -0.535 17.771 19.000 -1.157 0.000 0.816 356 A HN 0.453 nan 8.150 nan 0.000 0.444 357 L N -2.099 118.942 121.223 -0.302 0.000 2.046 357 L HA -0.214 4.148 4.340 0.037 0.000 0.208 357 L C 2.561 179.257 176.870 -0.291 0.000 1.077 357 L CA 1.509 56.156 54.840 -0.321 0.000 0.747 357 L CB -0.642 41.171 42.059 -0.410 0.000 0.896 357 L HN 0.478 nan 8.230 nan 0.000 0.432 358 Y N -0.606 119.630 120.300 -0.107 0.000 2.263 358 Y HA -0.247 4.323 4.550 0.034 0.000 0.292 358 Y C 2.805 178.689 175.900 -0.028 0.000 1.130 358 Y CA 1.139 59.206 58.100 -0.054 0.000 1.179 358 Y CB -0.244 38.203 38.460 -0.021 0.000 0.998 358 Y HN 0.147 nan 8.280 nan 0.000 0.532 359 Q N 0.495 120.370 119.800 0.124 0.000 2.096 359 Q HA -0.150 4.212 4.340 0.037 0.000 0.204 359 Q C 2.111 178.130 176.000 0.033 0.000 0.982 359 Q CA 2.016 57.890 55.803 0.119 0.000 0.850 359 Q CB -0.650 28.213 28.738 0.209 0.000 0.901 359 Q HN 0.334 nan 8.270 nan 0.000 0.422 360 V N 0.253 120.130 119.914 -0.062 0.000 2.427 360 V HA -0.203 3.940 4.120 0.037 0.000 0.248 360 V C 2.196 178.250 176.094 -0.066 0.000 1.051 360 V CA 2.001 64.240 62.300 -0.103 0.000 1.048 360 V CB -0.424 31.300 31.823 -0.164 0.000 0.666 360 V HN 0.318 nan 8.190 nan 0.000 0.456 361 K N 0.197 120.557 120.400 -0.067 0.000 2.148 361 K HA -0.153 4.190 4.320 0.037 0.000 0.204 361 K C 2.159 178.766 176.600 0.011 0.000 1.050 361 K CA 1.232 57.491 56.287 -0.047 0.000 0.942 361 K CB -0.217 32.233 32.500 -0.084 0.000 0.724 361 K HN 0.413 nan 8.250 nan 0.000 0.446 362 N N 0.840 119.567 118.700 0.045 0.000 2.270 362 N HA -0.104 4.659 4.740 0.037 0.000 0.181 362 N C 1.639 177.185 175.510 0.061 0.000 1.016 362 N CA 0.941 54.032 53.050 0.068 0.000 0.870 362 N CB 0.120 38.665 38.487 0.096 0.000 0.979 362 N HN 0.171 nan 8.380 nan 0.000 0.431 363 I N 0.609 121.210 120.570 0.051 0.000 2.394 363 I HA -0.219 3.973 4.170 0.037 0.000 0.251 363 I C 2.081 178.237 176.117 0.066 0.000 1.136 363 I CA 0.712 62.052 61.300 0.067 0.000 1.425 363 I CB -0.015 38.006 38.000 0.034 0.000 1.079 363 I HN 0.142 nan 8.210 nan 0.000 0.425 364 M N -0.154 119.465 119.600 0.033 0.000 2.248 364 M HA -0.072 4.430 4.480 0.037 0.000 0.265 364 M C 2.598 178.917 176.300 0.033 0.000 1.079 364 M CA 1.534 56.853 55.300 0.032 0.000 1.150 364 M CB -1.356 31.247 32.600 0.006 0.000 1.366 364 M HN 0.267 nan 8.290 nan 0.000 0.433 365 S N -0.703 115.014 115.700 0.029 0.000 2.547 365 S HA -0.047 4.446 4.470 0.037 0.000 0.235 365 S C 1.221 175.843 174.600 0.036 0.000 0.980 365 S CA 1.199 59.417 58.200 0.029 0.000 0.941 365 S CB -0.526 62.692 63.200 0.030 0.000 0.763 365 S HN 0.457 nan 8.310 nan 0.000 0.532 366 T N 1.983 116.564 114.554 0.045 0.000 3.174 366 T HA 0.249 4.622 4.350 0.037 0.000 0.269 366 T C -0.278 174.451 174.700 0.048 0.000 1.017 366 T CA -0.216 61.913 62.100 0.048 0.000 0.899 366 T CB 0.043 68.946 68.868 0.058 0.000 1.077 366 T HN 0.782 nan 8.240 nan 0.000 0.552 367 D N 0.000 120.427 120.400 0.045 0.000 6.856 367 D HA 0.000 4.662 4.640 0.037 0.000 0.175 367 D CA 0.000 54.023 54.000 0.039 0.000 0.868 367 D CB 0.000 40.834 40.800 0.056 0.000 0.688 367 D HN 0.000 nan 8.370 nan 0.000 0.683