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 2wkt_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLXGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EAAEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.015 0.000 1.055 4 S CA 0.000 58.211 58.200 0.018 0.000 1.107 4 S CB 0.000 63.212 63.200 0.020 0.000 0.593 5 I N 3.665 124.243 120.570 0.014 0.000 2.336 5 I HA 0.530 4.716 4.170 0.028 0.000 0.292 5 I C -0.099 176.020 176.117 0.005 0.000 0.991 5 I CA -0.554 60.749 61.300 0.006 0.000 1.227 5 I CB 1.559 39.560 38.000 0.001 0.000 1.366 5 I HN 0.342 nan 8.210 nan 0.000 0.466 6 V N 4.757 124.671 119.914 0.000 0.000 2.994 6 V HA 0.631 4.767 4.120 0.028 0.000 0.318 6 V C -0.137 175.949 176.094 -0.014 0.000 1.085 6 V CA -0.822 61.477 62.300 -0.003 0.000 0.998 6 V CB 1.939 33.761 31.823 -0.001 0.000 1.063 6 V HN 0.466 nan 8.190 nan 0.000 0.447 7 I N 2.861 123.418 120.570 -0.022 0.000 2.287 7 I HA 0.402 4.589 4.170 0.028 0.000 0.290 7 I C 1.519 177.613 176.117 -0.038 0.000 1.069 7 I CA -0.078 61.201 61.300 -0.035 0.000 1.237 7 I CB 1.245 39.216 38.000 -0.049 0.000 1.418 7 I HN 0.918 nan 8.210 nan 0.000 0.481 8 A N 5.088 127.893 122.820 -0.025 0.000 1.902 8 A HA -0.055 4.282 4.320 0.028 0.000 0.217 8 A C 1.008 178.580 177.584 -0.020 0.000 1.181 8 A CA 1.654 53.680 52.037 -0.017 0.000 0.623 8 A CB -0.136 18.861 19.000 -0.006 0.000 0.818 8 A HN 0.742 nan 8.150 nan 0.000 0.443 9 S N -4.093 111.596 115.700 -0.018 0.000 2.595 9 S HA 0.717 5.204 4.470 0.028 0.000 0.270 9 S C -0.779 173.833 174.600 0.021 0.000 1.145 9 S CA -0.195 58.009 58.200 0.006 0.000 0.825 9 S CB 1.006 64.234 63.200 0.047 0.000 1.107 9 S HN 1.771 nan 8.310 nan 0.000 0.461 10 A N 0.095 122.977 122.820 0.103 0.000 2.606 10 A HA 1.045 5.381 4.320 0.028 0.000 0.293 10 A C -0.707 177.053 177.584 0.293 0.000 1.082 10 A CA -0.448 51.681 52.037 0.153 0.000 0.685 10 A CB 1.024 20.079 19.000 0.091 0.000 1.284 10 A HN 2.408 nan 8.150 nan 0.000 0.408 11 A N 0.680 123.612 122.820 0.187 0.000 2.604 11 A HA 0.905 5.241 4.320 0.028 0.000 0.295 11 A C -0.711 176.921 177.584 0.079 0.000 1.067 11 A CA -0.312 51.808 52.037 0.138 0.000 0.683 11 A CB 1.298 20.349 19.000 0.083 0.000 1.281 11 A HN 1.818 nan 8.150 nan 0.000 0.407 12 R N -0.381 120.147 120.500 0.046 0.000 2.808 12 R HA 0.794 5.151 4.340 0.028 0.000 0.272 12 R C -0.244 176.062 176.300 0.011 0.000 0.995 12 R CA -0.078 56.032 56.100 0.018 0.000 0.917 12 R CB 1.243 31.554 30.300 0.018 0.000 1.217 12 R HN 0.880 nan 8.270 nan 0.000 0.471 13 T N -0.644 113.907 114.554 -0.006 0.000 2.868 13 T HA 0.484 4.851 4.350 0.028 0.000 0.292 13 T C 0.859 175.599 174.700 0.066 0.000 1.028 13 T CA -0.309 61.809 62.100 0.031 0.000 1.059 13 T CB 0.916 69.745 68.868 -0.065 0.000 0.991 13 T HN 0.794 nan 8.240 nan 0.000 0.531 14 A N 1.502 124.401 122.820 0.132 0.000 2.583 14 A HA 0.406 4.743 4.320 0.028 0.000 0.231 14 A C 0.420 178.093 177.584 0.148 0.000 1.065 14 A CA -0.495 51.604 52.037 0.104 0.000 0.760 14 A CB -0.342 18.725 19.000 0.110 0.000 1.001 14 A HN 0.882 nan 8.150 nan 0.000 0.509 15 V N 2.240 122.176 119.914 0.037 0.000 2.432 15 V HA 0.518 4.655 4.120 0.028 0.000 0.275 15 V C 1.111 177.197 176.094 -0.013 0.000 1.043 15 V CA 0.259 62.584 62.300 0.042 0.000 0.925 15 V CB 1.069 32.882 31.823 -0.016 0.000 0.985 15 V HN 1.141 nan 8.190 nan 0.000 0.466 16 G N 3.142 111.933 108.800 -0.015 0.000 2.412 16 G HA2 0.483 4.460 3.960 0.028 0.000 0.318 16 G HA3 0.483 4.460 3.960 0.028 0.000 0.318 16 G C -0.142 174.683 174.900 -0.124 0.000 1.146 16 G CA -0.350 44.604 45.100 -0.244 0.000 0.882 16 G HN 0.644 nan 8.290 nan 0.000 0.501 17 S N -0.004 115.624 115.700 -0.120 0.000 2.592 17 S HA 0.266 4.753 4.470 0.028 0.000 0.271 17 S C -0.122 174.484 174.600 0.011 0.000 1.326 17 S CA -0.417 57.752 58.200 -0.052 0.000 1.024 17 S CB 0.796 64.025 63.200 0.049 0.000 0.921 17 S HN 0.423 nan 8.310 nan 0.000 0.527 18 F N 3.682 123.552 119.950 -0.133 0.000 2.612 18 F HA 0.003 4.546 4.527 0.026 0.000 0.389 18 F C 1.138 176.916 175.800 -0.037 0.000 1.055 18 F CA -0.164 57.791 58.000 -0.076 0.000 1.232 18 F CB -0.672 38.289 39.000 -0.064 0.000 1.044 18 F HN 0.646 nan 8.300 nan 0.000 0.560 19 N N 2.705 121.148 118.700 -0.428 0.000 2.708 19 N HA -0.210 4.546 4.740 0.028 0.000 0.249 19 N C 0.461 175.873 175.510 -0.164 0.000 1.097 19 N CA 0.950 53.786 53.050 -0.357 0.000 0.710 19 N CB -1.312 36.888 38.487 -0.478 0.000 1.032 19 N HN 0.818 nan 8.380 nan 0.000 0.551 20 G N -0.190 108.541 108.800 -0.115 0.000 3.434 20 G HA2 0.547 4.524 3.960 0.028 0.000 0.192 20 G HA3 0.547 4.524 3.960 0.028 0.000 0.192 20 G C 1.129 175.947 174.900 -0.138 0.000 1.704 20 G CA 0.512 45.547 45.100 -0.108 0.000 0.936 20 G HN 0.286 nan 8.290 nan 0.000 0.623 21 A N -0.644 122.023 122.820 -0.255 0.000 1.972 21 A HA 0.148 4.484 4.320 0.028 0.000 0.219 21 A C 1.478 178.940 177.584 -0.204 0.000 1.169 21 A CA 1.322 53.164 52.037 -0.325 0.000 0.635 21 A CB -0.430 18.223 19.000 -0.578 0.000 0.810 21 A HN 0.327 nan 8.150 nan 0.000 0.446 22 F N -0.954 118.970 119.950 -0.043 0.000 2.708 22 F HA 0.492 5.039 4.527 0.033 0.000 0.300 22 F C 1.964 177.721 175.800 -0.072 0.000 1.118 22 F CA -0.868 57.088 58.000 -0.074 0.000 1.307 22 F CB -0.932 37.975 39.000 -0.155 0.000 0.986 22 F HN 0.207 nan 8.300 nan 0.000 0.522 23 A N 0.615 123.469 122.820 0.057 0.000 1.971 23 A HA -0.237 4.100 4.320 0.028 0.000 0.222 23 A C 1.730 179.314 177.584 0.001 0.000 1.182 23 A CA 2.032 54.059 52.037 -0.017 0.000 0.649 23 A CB -0.429 18.535 19.000 -0.059 0.000 0.818 23 A HN 0.410 nan 8.150 nan 0.000 0.458 24 N N -0.552 118.170 118.700 0.037 0.000 2.416 24 N HA 0.095 4.852 4.740 0.028 0.000 0.267 24 N C -1.013 174.520 175.510 0.037 0.000 1.294 24 N CA 0.105 53.172 53.050 0.030 0.000 0.891 24 N CB 0.903 39.406 38.487 0.026 0.000 1.238 24 N HN 0.210 nan 8.380 nan 0.000 0.508 25 T N 2.321 116.893 114.554 0.031 0.000 2.770 25 T HA 0.345 4.712 4.350 0.028 0.000 0.297 25 T C -2.519 172.110 174.700 -0.119 0.000 0.997 25 T CA -1.323 60.755 62.100 -0.036 0.000 0.949 25 T CB 2.119 70.924 68.868 -0.105 0.000 0.941 25 T HN -0.048 nan 8.240 nan 0.000 0.457 26 P HA 0.195 nan 4.420 nan 0.000 0.269 26 P C 0.611 177.767 177.300 -0.239 0.000 1.209 26 P CA -0.230 62.794 63.100 -0.128 0.000 0.776 26 P CB 0.543 32.178 31.700 -0.109 0.000 0.876 27 A N 3.398 126.136 122.820 -0.137 0.000 1.908 27 A HA -0.246 4.091 4.320 0.028 0.000 0.218 27 A C 1.944 179.419 177.584 -0.182 0.000 1.181 27 A CA 1.805 53.744 52.037 -0.164 0.000 0.627 27 A CB -1.730 17.224 19.000 -0.076 0.000 0.818 27 A HN 0.805 nan 8.150 nan 0.000 0.445 28 H N -0.645 118.376 119.070 -0.081 0.000 2.457 28 H HA -0.082 4.489 4.556 0.025 0.000 0.297 28 H C 1.471 176.771 175.328 -0.047 0.000 1.092 28 H CA 1.500 57.512 56.048 -0.059 0.000 1.309 28 H CB -0.453 29.291 29.762 -0.031 0.000 1.382 28 H HN 0.652 nan 8.280 nan 0.000 0.535 29 E N 0.891 120.746 120.200 -0.575 0.000 2.106 29 E HA -0.040 4.327 4.350 0.028 0.000 0.192 29 E C 2.638 179.172 176.600 -0.110 0.000 0.984 29 E CA 0.841 57.086 56.400 -0.258 0.000 0.806 29 E CB 0.120 29.705 29.700 -0.191 0.000 0.750 29 E HN 0.437 nan 8.360 nan 0.000 0.458 30 L N 0.310 121.291 121.223 -0.403 0.000 2.056 30 L HA -0.089 4.268 4.340 0.028 0.000 0.207 30 L C 2.614 179.359 176.870 -0.208 0.000 1.078 30 L CA 1.218 55.752 54.840 -0.510 0.000 0.749 30 L CB -0.749 40.892 42.059 -0.697 0.000 0.901 30 L HN 0.215 nan 8.230 nan 0.000 0.433 31 G N -0.197 108.514 108.800 -0.149 0.000 2.418 31 G HA2 -0.250 3.727 3.960 0.028 0.000 0.217 31 G HA3 -0.250 3.727 3.960 0.028 0.000 0.217 31 G C 1.809 176.694 174.900 -0.025 0.000 1.158 31 G CA 0.846 45.901 45.100 -0.075 0.000 0.771 31 G HN 0.452 nan 8.290 nan 0.000 0.545 32 A N 0.302 123.126 122.820 0.006 0.000 1.917 32 A HA -0.088 4.249 4.320 0.028 0.000 0.219 32 A C 2.529 180.134 177.584 0.035 0.000 1.182 32 A CA 2.615 54.673 52.037 0.034 0.000 0.633 32 A CB -1.089 17.949 19.000 0.063 0.000 0.819 32 A HN 0.311 nan 8.150 nan 0.000 0.448 33 T N -0.543 114.047 114.554 0.061 0.000 2.746 33 T HA -0.110 4.257 4.350 0.028 0.000 0.267 33 T C 1.861 176.586 174.700 0.042 0.000 1.039 33 T CA 1.603 63.750 62.100 0.079 0.000 1.142 33 T CB -0.379 68.609 68.868 0.200 0.000 0.866 33 T HN 0.163 nan 8.240 nan 0.000 0.444 34 V N 1.176 121.100 119.914 0.016 0.000 2.427 34 V HA -0.087 4.050 4.120 0.028 0.000 0.248 34 V C 2.335 178.433 176.094 0.007 0.000 1.051 34 V CA 1.216 63.519 62.300 0.006 0.000 1.048 34 V CB -0.583 31.228 31.823 -0.019 0.000 0.666 34 V HN 0.480 nan 8.190 nan 0.000 0.456 35 I N -0.020 120.550 120.570 -0.000 0.000 2.163 35 I HA -0.252 3.935 4.170 0.028 0.000 0.243 35 I C 2.604 178.726 176.117 0.009 0.000 1.085 35 I CA 1.741 63.041 61.300 -0.001 0.000 1.347 35 I CB -0.503 37.494 38.000 -0.005 0.000 1.044 35 I HN 0.235 nan 8.210 nan 0.000 0.408 36 S N 0.648 116.356 115.700 0.013 0.000 2.383 36 S HA -0.223 4.264 4.470 0.028 0.000 0.229 36 S C 2.216 176.827 174.600 0.019 0.000 1.030 36 S CA 1.450 59.659 58.200 0.015 0.000 1.002 36 S CB -0.416 62.793 63.200 0.014 0.000 0.829 36 S HN 0.570 nan 8.310 nan 0.000 0.467 37 A N 1.376 124.210 122.820 0.024 0.000 1.898 37 A HA -0.054 4.283 4.320 0.028 0.000 0.216 37 A C 2.462 180.071 177.584 0.042 0.000 1.181 37 A CA 1.689 53.745 52.037 0.032 0.000 0.620 37 A CB -1.032 17.989 19.000 0.035 0.000 0.819 37 A HN 0.535 nan 8.150 nan 0.000 0.442 38 V N -2.438 117.500 119.914 0.040 0.000 2.427 38 V HA -0.167 3.970 4.120 0.028 0.000 0.248 38 V C 2.199 178.312 176.094 0.032 0.000 1.051 38 V CA 1.658 63.985 62.300 0.044 0.000 1.048 38 V CB -1.065 30.776 31.823 0.030 0.000 0.666 38 V HN 0.245 nan 8.190 nan 0.000 0.456 39 L N 0.834 122.070 121.223 0.022 0.000 1.970 39 L HA -0.143 4.214 4.340 0.028 0.000 0.212 39 L C 2.794 179.677 176.870 0.021 0.000 1.071 39 L CA 2.480 57.330 54.840 0.017 0.000 0.751 39 L CB -1.500 40.566 42.059 0.012 0.000 0.889 39 L HN 0.589 nan 8.230 nan 0.000 0.432 40 E N -0.504 119.709 120.200 0.023 0.000 2.070 40 E HA -0.266 4.101 4.350 0.028 0.000 0.197 40 E C 2.292 178.911 176.600 0.031 0.000 1.004 40 E CA 1.475 57.889 56.400 0.023 0.000 0.805 40 E CB 0.026 29.738 29.700 0.021 0.000 0.744 40 E HN 0.388 nan 8.360 nan 0.000 0.451 41 R N -0.396 120.131 120.500 0.044 0.000 2.115 41 R HA -0.035 4.322 4.340 0.028 0.000 0.230 41 R C 2.185 178.515 176.300 0.050 0.000 1.111 41 R CA 0.996 57.132 56.100 0.060 0.000 0.976 41 R CB -0.085 30.273 30.300 0.097 0.000 0.870 41 R HN 0.135 nan 8.270 nan 0.000 0.445 42 A N 0.017 122.860 122.820 0.038 0.000 2.132 42 A HA 0.218 4.555 4.320 0.028 0.000 0.213 42 A C 1.474 179.071 177.584 0.021 0.000 1.154 42 A CA 0.720 52.773 52.037 0.026 0.000 0.753 42 A CB -0.023 18.988 19.000 0.019 0.000 0.826 42 A HN 0.406 nan 8.150 nan 0.000 0.469 43 G N -1.214 107.598 108.800 0.021 0.000 2.147 43 G HA2 -0.164 3.813 3.960 0.028 0.000 0.244 43 G HA3 -0.164 3.813 3.960 0.028 0.000 0.244 43 G C 0.021 174.928 174.900 0.013 0.000 1.005 43 G CA 0.222 45.332 45.100 0.016 0.000 0.713 43 G HN 0.814 nan 8.290 nan 0.000 0.515 44 V N 0.632 120.553 119.914 0.013 0.000 2.427 44 V HA 0.773 4.910 4.120 0.028 0.000 0.286 44 V C 0.882 176.982 176.094 0.009 0.000 1.034 44 V CA -0.296 62.010 62.300 0.010 0.000 0.893 44 V CB 1.517 33.345 31.823 0.009 0.000 0.982 44 V HN 1.042 nan 8.190 nan 0.000 0.452 45 A N 3.767 126.592 122.820 0.008 0.000 2.371 45 A HA 0.672 5.009 4.320 0.028 0.000 0.257 45 A C 1.474 179.062 177.584 0.007 0.000 1.089 45 A CA 0.294 52.336 52.037 0.007 0.000 0.794 45 A CB 0.705 19.709 19.000 0.006 0.000 1.029 45 A HN 1.284 nan 8.150 nan 0.000 0.488 46 A N 1.980 124.804 122.820 0.006 0.000 1.940 46 A HA 0.037 4.374 4.320 0.028 0.000 0.219 46 A C 2.181 179.769 177.584 0.006 0.000 1.176 46 A CA 2.193 54.233 52.037 0.006 0.000 0.631 46 A CB -1.249 17.755 19.000 0.006 0.000 0.814 46 A HN 1.563 nan 8.150 nan 0.000 0.446 47 G N -0.439 108.365 108.800 0.006 0.000 2.516 47 G HA2 -0.205 3.772 3.960 0.028 0.000 0.221 47 G HA3 -0.205 3.772 3.960 0.028 0.000 0.221 47 G C 1.205 176.110 174.900 0.007 0.000 1.107 47 G CA 1.015 46.118 45.100 0.006 0.000 0.747 47 G HN 0.737 nan 8.290 nan 0.000 0.567 48 E N -0.547 119.657 120.200 0.007 0.000 2.474 48 E HA 0.153 4.520 4.350 0.028 0.000 0.194 48 E C 0.170 176.774 176.600 0.007 0.000 1.041 48 E CA -0.418 55.986 56.400 0.007 0.000 0.874 48 E CB 0.762 30.466 29.700 0.006 0.000 0.914 48 E HN 0.206 nan 8.360 nan 0.000 0.498 49 V N 2.105 122.023 119.914 0.006 0.000 2.614 49 V HA -0.007 4.129 4.120 0.028 0.000 0.291 49 V C 0.788 176.888 176.094 0.011 0.000 1.049 49 V CA 0.250 62.553 62.300 0.005 0.000 1.038 49 V CB 1.227 33.051 31.823 0.002 0.000 0.980 49 V HN 0.178 nan 8.190 nan 0.000 0.481 50 N N 2.389 121.097 118.700 0.014 0.000 2.368 50 N HA 0.098 4.855 4.740 0.028 0.000 0.178 50 N C 0.329 175.860 175.510 0.035 0.000 1.021 50 N CA 0.285 53.349 53.050 0.024 0.000 0.875 50 N CB 0.539 39.041 38.487 0.026 0.000 1.020 50 N HN 0.811 nan 8.380 nan 0.000 0.433 51 E N 0.063 120.282 120.200 0.031 0.000 2.352 51 E HA 0.339 4.706 4.350 0.028 0.000 0.280 51 E C -1.893 174.697 176.600 -0.016 0.000 0.930 51 E CA -0.536 55.890 56.400 0.043 0.000 0.765 51 E CB 1.947 31.716 29.700 0.114 0.000 1.219 51 E HN -0.265 nan 8.360 nan 0.000 0.434 52 V N 4.956 124.840 119.914 -0.049 0.000 2.417 52 V HA 0.491 4.628 4.120 0.028 0.000 0.291 52 V C -0.269 175.646 176.094 -0.298 0.000 1.024 52 V CA -0.494 61.730 62.300 -0.126 0.000 0.861 52 V CB 1.317 33.091 31.823 -0.082 0.000 0.985 52 V HN 0.549 nan 8.190 nan 0.000 0.436 53 I N 6.366 126.697 120.570 -0.398 0.000 2.439 53 I HA 0.475 4.662 4.170 0.028 0.000 0.283 53 I C -0.902 174.931 176.117 -0.473 0.000 1.023 53 I CA -0.248 60.619 61.300 -0.722 0.000 1.100 53 I CB 1.521 38.979 38.000 -0.902 0.000 1.238 53 I HN 0.330 nan 8.210 nan 0.000 0.445 54 L N 5.641 126.625 121.223 -0.399 0.000 2.343 54 L HA 0.567 4.924 4.340 0.028 0.000 0.278 54 L C 0.710 177.463 176.870 -0.194 0.000 0.996 54 L CA -0.686 54.010 54.840 -0.240 0.000 0.831 54 L CB 1.879 43.844 42.059 -0.156 0.000 1.232 54 L HN 0.658 nan 8.230 nan 0.000 0.413 55 G N 2.286 110.988 108.800 -0.164 0.000 2.380 55 G HA2 0.293 4.269 3.960 0.028 0.000 0.242 55 G HA3 0.293 4.269 3.960 0.028 0.000 0.242 55 G C -0.594 174.260 174.900 -0.077 0.000 1.298 55 G CA 0.134 45.171 45.100 -0.105 0.000 0.878 55 G HN 0.665 nan 8.290 nan 0.000 0.542 56 Q N 1.691 121.462 119.800 -0.048 0.000 2.443 56 Q HA 0.235 4.592 4.340 0.028 0.000 0.241 56 Q C -0.465 175.525 176.000 -0.017 0.000 0.880 56 Q CA -0.719 55.062 55.803 -0.036 0.000 0.974 56 Q CB 1.676 30.397 28.738 -0.030 0.000 1.482 56 Q HN 0.300 nan 8.270 nan 0.000 0.448 57 V N 4.056 123.959 119.914 -0.019 0.000 2.992 57 V HA 0.115 4.252 4.120 0.028 0.000 0.250 57 V C 0.529 176.620 176.094 -0.005 0.000 1.090 57 V CA 0.767 63.062 62.300 -0.009 0.000 1.101 57 V CB 0.287 32.102 31.823 -0.013 0.000 0.743 57 V HN 0.666 nan 8.190 nan 0.000 0.468 58 L N 2.244 123.464 121.223 -0.005 0.000 2.556 58 L HA 0.344 4.701 4.340 0.028 0.000 0.243 58 L C -1.947 174.929 176.870 0.010 0.000 1.331 58 L CA -0.665 54.176 54.840 0.002 0.000 0.927 58 L CB 1.511 43.572 42.059 0.004 0.000 1.219 58 L HN 0.116 nan 8.230 nan 0.000 0.490 59 P HA 0.106 nan 4.420 nan 0.000 0.261 59 P C 0.601 177.916 177.300 0.025 0.000 1.268 59 P CA 0.008 63.120 63.100 0.020 0.000 0.833 59 P CB 0.550 32.261 31.700 0.018 0.000 1.231 60 A N 0.740 123.573 122.820 0.023 0.000 2.566 60 A HA 0.385 4.722 4.320 0.028 0.000 0.245 60 A C 1.597 179.201 177.584 0.035 0.000 1.056 60 A CA 0.980 53.033 52.037 0.027 0.000 0.757 60 A CB -1.172 17.844 19.000 0.027 0.000 0.979 60 A HN 0.396 nan 8.150 nan 0.000 0.508 61 G N 1.478 110.299 108.800 0.034 0.000 2.225 61 G HA2 -0.282 3.695 3.960 0.028 0.000 0.254 61 G HA3 -0.282 3.695 3.960 0.028 0.000 0.254 61 G C 0.773 175.696 174.900 0.039 0.000 0.988 61 G CA 0.795 45.918 45.100 0.038 0.000 0.625 61 G HN 0.854 nan 8.290 nan 0.000 0.527 62 E N 0.461 120.685 120.200 0.039 0.000 2.435 62 E HA 0.402 4.769 4.350 0.028 0.000 0.195 62 E C 1.467 178.075 176.600 0.014 0.000 1.029 62 E CA 1.092 57.522 56.400 0.050 0.000 0.865 62 E CB -0.077 29.666 29.700 0.072 0.000 0.833 62 E HN 1.690 nan 8.360 nan 0.000 0.510 63 G N 0.702 109.504 108.800 0.004 0.000 2.631 63 G HA2 -0.254 3.723 3.960 0.028 0.000 0.504 63 G HA3 -0.254 3.723 3.960 0.028 0.000 0.504 63 G C -0.863 174.023 174.900 -0.023 0.000 1.306 63 G CA -0.599 44.492 45.100 -0.016 0.000 0.897 63 G HN 0.210 nan 8.290 nan 0.000 0.520 64 Q N 0.391 120.175 119.800 -0.027 0.000 2.247 64 Q HA 0.179 4.535 4.340 0.028 0.000 0.288 64 Q C 1.007 176.992 176.000 -0.026 0.000 1.079 64 Q CA 0.750 56.542 55.803 -0.019 0.000 0.932 64 Q CB 0.121 28.848 28.738 -0.018 0.000 1.133 64 Q HN 0.894 nan 8.270 nan 0.000 0.377 65 N N 3.873 122.571 118.700 -0.004 0.000 2.629 65 N HA -0.173 4.583 4.740 0.028 0.000 0.278 65 N C -2.348 173.151 175.510 -0.018 0.000 1.102 65 N CA 0.011 53.066 53.050 0.008 0.000 0.759 65 N CB -0.160 38.342 38.487 0.025 0.000 0.911 65 N HN 0.424 nan 8.380 nan 0.000 0.553 66 P HA -0.202 nan 4.420 nan 0.000 0.217 66 P C 1.213 178.507 177.300 -0.010 0.000 1.151 66 P CA 2.335 65.418 63.100 -0.029 0.000 0.849 66 P CB -0.057 31.657 31.700 0.024 0.000 0.787 67 A N -0.236 122.578 122.820 -0.010 0.000 1.892 67 A HA -0.291 4.046 4.320 0.028 0.000 0.218 67 A C 2.395 179.968 177.584 -0.018 0.000 1.188 67 A CA 2.427 54.447 52.037 -0.028 0.000 0.631 67 A CB -1.210 17.756 19.000 -0.056 0.000 0.822 67 A HN 0.048 nan 8.150 nan 0.000 0.447 68 R N -0.091 120.405 120.500 -0.007 0.000 2.096 68 R HA -0.127 4.230 4.340 0.028 0.000 0.235 68 R C 2.266 178.551 176.300 -0.026 0.000 1.127 68 R CA 2.105 58.201 56.100 -0.006 0.000 0.968 68 R CB -0.586 29.716 30.300 0.003 0.000 0.861 68 R HN 0.722 nan 8.270 nan 0.000 0.440 69 Q N -0.594 119.165 119.800 -0.067 0.000 2.084 69 Q HA -0.102 4.255 4.340 0.028 0.000 0.202 69 Q C 2.151 178.149 176.000 -0.003 0.000 0.978 69 Q CA 1.676 57.404 55.803 -0.126 0.000 0.844 69 Q CB -0.251 28.239 28.738 -0.414 0.000 0.898 69 Q HN 0.469 nan 8.270 nan 0.000 0.426 70 A N 1.295 124.150 122.820 0.057 0.000 1.877 70 A HA -0.159 4.178 4.320 0.028 0.000 0.216 70 A C 2.324 179.934 177.584 0.043 0.000 1.186 70 A CA 1.754 53.847 52.037 0.094 0.000 0.620 70 A CB -0.854 18.181 19.000 0.059 0.000 0.822 70 A HN 0.405 nan 8.150 nan 0.000 0.443 71 A N -0.884 121.945 122.820 0.014 0.000 1.873 71 A HA -0.098 4.239 4.320 0.028 0.000 0.215 71 A C 2.221 179.813 177.584 0.012 0.000 1.186 71 A CA 1.925 53.965 52.037 0.006 0.000 0.616 71 A CB -0.493 18.505 19.000 -0.004 0.000 0.823 71 A HN 0.438 nan 8.150 nan 0.000 0.442 72 M N -0.444 119.163 119.600 0.011 0.000 2.117 72 M HA -0.138 4.359 4.480 0.028 0.000 0.262 72 M C 2.143 178.455 176.300 0.021 0.000 1.065 72 M CA 1.945 57.252 55.300 0.011 0.000 1.114 72 M CB -1.077 31.524 32.600 0.001 0.000 1.361 72 M HN 0.549 nan 8.290 nan 0.000 0.408 73 K N 0.396 120.819 120.400 0.038 0.000 2.152 73 K HA -0.101 4.236 4.320 0.028 0.000 0.206 73 K C 1.657 178.279 176.600 0.036 0.000 1.048 73 K CA 1.515 57.833 56.287 0.052 0.000 0.933 73 K CB -0.019 32.544 32.500 0.105 0.000 0.721 73 K HN 0.274 nan 8.250 nan 0.000 0.447 74 A N -0.188 122.650 122.820 0.030 0.000 2.238 74 A HA 0.194 4.531 4.320 0.028 0.000 0.208 74 A C 1.282 178.873 177.584 0.013 0.000 1.177 74 A CA 0.822 52.871 52.037 0.020 0.000 0.804 74 A CB -0.338 18.671 19.000 0.016 0.000 0.823 74 A HN 0.564 nan 8.150 nan 0.000 0.482 75 G N -1.495 107.312 108.800 0.013 0.000 2.157 75 G HA2 -0.204 3.772 3.960 0.028 0.000 0.248 75 G HA3 -0.204 3.772 3.960 0.028 0.000 0.248 75 G C 0.201 175.105 174.900 0.008 0.000 0.979 75 G CA 0.029 45.134 45.100 0.009 0.000 0.650 75 G HN 0.784 nan 8.290 nan 0.000 0.529 76 V N 2.612 122.531 119.914 0.008 0.000 2.540 76 V HA 0.272 4.408 4.120 0.028 0.000 0.297 76 V C -0.913 175.186 176.094 0.008 0.000 1.024 76 V CA -0.462 61.842 62.300 0.007 0.000 1.105 76 V CB 0.658 32.484 31.823 0.005 0.000 0.938 76 V HN 0.259 nan 8.190 nan 0.000 0.482 77 P HA 0.084 nan 4.420 nan 0.000 0.269 77 P C 0.620 177.926 177.300 0.010 0.000 1.215 77 P CA -0.319 62.786 63.100 0.008 0.000 0.780 77 P CB 0.374 32.079 31.700 0.008 0.000 0.898 78 Q N 0.668 120.473 119.800 0.008 0.000 2.364 78 Q HA -0.195 4.161 4.340 0.028 0.000 0.209 78 Q C 0.671 176.678 176.000 0.011 0.000 0.977 78 Q CA 1.575 57.384 55.803 0.009 0.000 0.885 78 Q CB -0.463 28.278 28.738 0.006 0.000 0.941 78 Q HN 0.394 nan 8.270 nan 0.000 0.464 79 E N 1.504 121.710 120.200 0.011 0.000 2.285 79 E HA 0.111 4.478 4.350 0.028 0.000 0.194 79 E C 0.629 177.240 176.600 0.017 0.000 0.997 79 E CA 0.680 57.088 56.400 0.012 0.000 0.845 79 E CB -0.009 29.697 29.700 0.010 0.000 0.782 79 E HN 0.515 nan 8.360 nan 0.000 0.491 80 A N 0.840 123.672 122.820 0.019 0.000 2.387 80 A HA 0.362 4.699 4.320 0.028 0.000 0.251 80 A C 0.695 178.302 177.584 0.039 0.000 1.113 80 A CA 0.291 52.344 52.037 0.027 0.000 0.794 80 A CB 0.047 19.061 19.000 0.022 0.000 1.069 80 A HN 0.212 nan 8.150 nan 0.000 0.506 81 T N -2.776 111.813 114.554 0.059 0.000 2.910 81 T HA 0.837 5.204 4.350 0.028 0.000 0.287 81 T C -0.459 174.308 174.700 0.111 0.000 1.050 81 T CA -0.162 61.992 62.100 0.089 0.000 1.011 81 T CB 1.755 70.695 68.868 0.119 0.000 1.195 81 T HN 2.133 nan 8.240 nan 0.000 0.540 82 A N 0.807 123.722 122.820 0.159 0.000 2.566 82 A HA 0.719 5.056 4.320 0.028 0.000 0.297 82 A C -1.796 175.948 177.584 0.267 0.000 1.059 82 A CA -1.102 51.011 52.037 0.126 0.000 0.691 82 A CB 1.265 20.285 19.000 0.033 0.000 1.282 82 A HN 1.088 nan 8.150 nan 0.000 0.401 83 W N 1.029 122.317 121.300 -0.020 0.000 3.075 83 W HA 0.767 5.450 4.660 0.039 0.000 0.334 83 W C -0.262 176.245 176.519 -0.021 0.000 1.243 83 W CA -0.948 56.385 57.345 -0.020 0.000 1.170 83 W CB 1.002 30.450 29.460 -0.020 0.000 1.452 83 W HN 1.251 nan 8.180 nan 0.000 0.572 84 G N 1.102 110.001 108.800 0.164 0.000 2.489 84 G HA2 0.814 4.791 3.960 0.028 0.000 0.327 84 G HA3 0.814 4.791 3.960 0.028 0.000 0.327 84 G C -1.189 173.799 174.900 0.148 0.000 1.189 84 G CA -1.040 44.072 45.100 0.021 0.000 0.962 84 G HN 0.574 nan 8.290 nan 0.000 0.486 85 M N -0.631 118.995 119.600 0.043 0.000 2.683 85 M HA 0.666 5.163 4.480 0.028 0.000 0.274 85 M C -1.344 174.985 176.300 0.048 0.000 1.272 85 M CA -1.219 54.151 55.300 0.118 0.000 0.833 85 M CB 2.223 34.935 32.600 0.187 0.000 1.708 85 M HN 0.351 nan 8.290 nan 0.000 0.463 86 N N 0.631 119.370 118.700 0.065 0.000 2.607 86 N HA 0.308 5.065 4.740 0.028 0.000 0.271 86 N C -1.895 173.644 175.510 0.049 0.000 1.142 86 N CA -0.104 52.970 53.050 0.040 0.000 0.810 86 N CB 1.524 40.032 38.487 0.035 0.000 1.306 86 N HN 0.900 nan 8.380 nan 0.000 0.536 87 Q N 5.140 124.966 119.800 0.043 0.000 2.490 87 Q HA 0.379 4.736 4.340 0.028 0.000 0.397 87 Q C -0.237 175.793 176.000 0.050 0.000 0.937 87 Q CA -0.420 55.418 55.803 0.057 0.000 1.108 87 Q CB -0.051 28.730 28.738 0.071 0.000 1.336 87 Q HN 0.725 nan 8.270 nan 0.000 0.410 91 S N 0.849 116.551 115.700 0.003 0.000 2.353 91 S HA -0.064 4.423 4.470 0.028 0.000 0.222 91 S C 2.466 177.034 174.600 -0.053 0.000 1.035 91 S CA 1.939 60.126 58.200 -0.022 0.000 1.025 91 S CB -0.483 62.699 63.200 -0.030 0.000 0.902 91 S HN 0.669 nan 8.310 nan 0.000 0.440 92 G N 0.828 109.593 108.800 -0.059 0.000 2.443 92 G HA2 -0.112 3.865 3.960 0.028 0.000 0.219 92 G HA3 -0.112 3.865 3.960 0.028 0.000 0.219 92 G C 1.354 176.215 174.900 -0.065 0.000 1.131 92 G CA 0.615 45.670 45.100 -0.075 0.000 0.775 92 G HN 0.389 nan 8.290 nan 0.000 0.547 93 L N 0.180 121.381 121.223 -0.037 0.000 2.127 93 L HA 0.326 4.683 4.340 0.028 0.000 0.203 93 L C 2.635 179.470 176.870 -0.059 0.000 1.080 93 L CA 1.303 56.129 54.840 -0.024 0.000 0.768 93 L CB -0.441 41.635 42.059 0.028 0.000 0.924 93 L HN 0.153 nan 8.230 nan 0.000 0.444 94 R N 0.345 120.815 120.500 -0.051 0.000 2.096 94 R HA -0.055 4.302 4.340 0.028 0.000 0.235 94 R C 2.135 178.327 176.300 -0.180 0.000 1.127 94 R CA 1.591 57.627 56.100 -0.107 0.000 0.968 94 R CB -0.859 29.424 30.300 -0.030 0.000 0.861 94 R HN 0.424 nan 8.270 nan 0.000 0.440 95 A N -0.275 122.451 122.820 -0.157 0.000 1.948 95 A HA -0.133 4.204 4.320 0.028 0.000 0.220 95 A C 2.250 179.703 177.584 -0.219 0.000 1.177 95 A CA 1.897 53.803 52.037 -0.219 0.000 0.636 95 A CB -0.626 18.235 19.000 -0.232 0.000 0.815 95 A HN 0.203 nan 8.150 nan 0.000 0.449 96 V N -0.545 119.260 119.914 -0.181 0.000 2.379 96 V HA -0.154 3.982 4.120 0.028 0.000 0.245 96 V C 2.995 178.957 176.094 -0.219 0.000 1.044 96 V CA 1.688 63.890 62.300 -0.164 0.000 1.036 96 V CB -1.172 30.585 31.823 -0.109 0.000 0.664 96 V HN 0.603 nan 8.190 nan 0.000 0.453 97 A N -0.039 122.582 122.820 -0.332 0.000 1.930 97 A HA -0.120 4.217 4.320 0.028 0.000 0.217 97 A C 2.211 179.484 177.584 -0.519 0.000 1.175 97 A CA 1.609 53.285 52.037 -0.600 0.000 0.627 97 A CB -0.509 17.756 19.000 -1.226 0.000 0.815 97 A HN 0.494 nan 8.150 nan 0.000 0.443 98 L N -0.660 120.339 121.223 -0.373 0.000 2.046 98 L HA -0.113 4.243 4.340 0.028 0.000 0.208 98 L C 2.825 179.647 176.870 -0.081 0.000 1.077 98 L CA 1.092 55.828 54.840 -0.174 0.000 0.747 98 L CB -0.738 41.306 42.059 -0.024 0.000 0.896 98 L HN 0.476 nan 8.230 nan 0.000 0.432 99 G N -0.424 108.305 108.800 -0.119 0.000 2.422 99 G HA2 -0.302 3.675 3.960 0.028 0.000 0.218 99 G HA3 -0.302 3.675 3.960 0.028 0.000 0.218 99 G C 1.615 176.479 174.900 -0.060 0.000 1.146 99 G CA 0.723 45.778 45.100 -0.076 0.000 0.769 99 G HN 0.218 nan 8.290 nan 0.000 0.547 100 M N 0.351 119.891 119.600 -0.100 0.000 2.159 100 M HA -0.075 4.422 4.480 0.028 0.000 0.263 100 M C 2.396 178.671 176.300 -0.042 0.000 1.063 100 M CA 1.611 56.868 55.300 -0.073 0.000 1.110 100 M CB -0.538 32.003 32.600 -0.098 0.000 1.374 100 M HN 0.328 nan 8.290 nan 0.000 0.411 101 Q N -0.282 119.486 119.800 -0.055 0.000 2.172 101 Q HA -0.165 4.192 4.340 0.028 0.000 0.200 101 Q C 2.022 178.033 176.000 0.019 0.000 0.964 101 Q CA 1.190 56.990 55.803 -0.006 0.000 0.855 101 Q CB -0.070 28.666 28.738 -0.003 0.000 0.918 101 Q HN 0.548 nan 8.270 nan 0.000 0.444 102 Q N 0.457 120.274 119.800 0.028 0.000 2.112 102 Q HA -0.172 4.185 4.340 0.028 0.000 0.206 102 Q C 2.035 178.051 176.000 0.027 0.000 0.987 102 Q CA 1.419 57.248 55.803 0.043 0.000 0.858 102 Q CB -0.273 28.506 28.738 0.069 0.000 0.905 102 Q HN 0.486 nan 8.270 nan 0.000 0.420 103 I N 0.279 120.859 120.570 0.016 0.000 2.277 103 I HA -0.142 4.045 4.170 0.028 0.000 0.243 103 I C 2.345 178.470 176.117 0.015 0.000 1.094 103 I CA 0.795 62.102 61.300 0.013 0.000 1.393 103 I CB -0.459 37.544 38.000 0.005 0.000 1.078 103 I HN 0.044 nan 8.210 nan 0.000 0.417 104 A N 0.852 123.682 122.820 0.016 0.000 1.940 104 A HA -0.230 4.107 4.320 0.028 0.000 0.219 104 A C 2.295 179.893 177.584 0.024 0.000 1.176 104 A CA 2.423 54.474 52.037 0.022 0.000 0.631 104 A CB -1.215 17.804 19.000 0.031 0.000 0.814 104 A HN 0.531 nan 8.150 nan 0.000 0.446 105 T N -4.239 110.330 114.554 0.024 0.000 3.129 105 T HA 0.399 4.766 4.350 0.028 0.000 0.251 105 T C 1.303 176.013 174.700 0.017 0.000 1.117 105 T CA 1.005 63.118 62.100 0.022 0.000 1.034 105 T CB -0.114 68.767 68.868 0.022 0.000 0.968 105 T HN 1.733 nan 8.240 nan 0.000 0.526 106 G N 1.427 110.237 108.800 0.016 0.000 2.148 106 G HA2 -0.231 3.746 3.960 0.028 0.000 0.254 106 G HA3 -0.231 3.746 3.960 0.028 0.000 0.254 106 G C 0.464 175.372 174.900 0.014 0.000 0.981 106 G CA 0.268 45.377 45.100 0.014 0.000 0.670 106 G HN 0.536 nan 8.290 nan 0.000 0.528 107 D N 0.142 120.552 120.400 0.017 0.000 2.348 107 D HA 0.459 5.116 4.640 0.028 0.000 0.211 107 D C 1.336 177.649 176.300 0.023 0.000 0.998 107 D CA 1.382 55.392 54.000 0.017 0.000 0.873 107 D CB 0.526 41.336 40.800 0.018 0.000 0.925 107 D HN 0.968 nan 8.370 nan 0.000 0.524 108 A N -0.932 121.902 122.820 0.024 0.000 2.609 108 A HA 0.560 4.897 4.320 0.028 0.000 0.291 108 A C 0.376 177.970 177.584 0.017 0.000 1.096 108 A CA -0.397 51.654 52.037 0.024 0.000 0.684 108 A CB 1.518 20.539 19.000 0.035 0.000 1.282 108 A HN -0.129 nan 8.150 nan 0.000 0.412 109 S N -0.534 115.175 115.700 0.014 0.000 2.527 109 S HA 0.405 4.891 4.470 0.028 0.000 0.227 109 S C 0.195 174.799 174.600 0.007 0.000 1.059 109 S CA 0.499 58.705 58.200 0.010 0.000 0.919 109 S CB 0.046 63.252 63.200 0.009 0.000 0.805 109 S HN 0.516 nan 8.310 nan 0.000 0.500 110 I N 2.496 123.070 120.570 0.007 0.000 2.500 110 I HA 0.396 4.583 4.170 0.028 0.000 0.286 110 I C -1.537 174.579 176.117 -0.001 0.000 1.063 110 I CA -0.371 60.930 61.300 0.002 0.000 1.062 110 I CB 1.929 39.930 38.000 0.003 0.000 1.223 110 I HN 0.039 nan 8.210 nan 0.000 0.435 111 I N 6.629 127.192 120.570 -0.011 0.000 2.509 111 I HA 0.441 4.628 4.170 0.028 0.000 0.293 111 I C -0.226 175.868 176.117 -0.039 0.000 1.020 111 I CA -0.853 60.432 61.300 -0.024 0.000 1.088 111 I CB 2.327 40.309 38.000 -0.031 0.000 1.267 111 I HN 0.101 nan 8.210 nan 0.000 0.430 112 V N 4.769 124.652 119.914 -0.052 0.000 2.398 112 V HA 0.802 4.939 4.120 0.028 0.000 0.286 112 V C 0.195 176.224 176.094 -0.107 0.000 1.026 112 V CA -0.465 61.797 62.300 -0.064 0.000 0.868 112 V CB 1.462 33.255 31.823 -0.050 0.000 0.982 112 V HN 0.897 nan 8.190 nan 0.000 0.443 113 A N 3.391 126.146 122.820 -0.108 0.000 2.455 113 A HA 1.015 5.352 4.320 0.028 0.000 0.300 113 A C 0.040 177.551 177.584 -0.122 0.000 1.040 113 A CA 0.192 52.139 52.037 -0.150 0.000 0.697 113 A CB 2.006 20.913 19.000 -0.156 0.000 1.265 113 A HN 1.392 nan 8.150 nan 0.000 0.407 114 G N -0.022 108.693 108.800 -0.142 0.000 2.552 114 G HA2 0.707 4.684 3.960 0.028 0.000 0.137 114 G HA3 0.707 4.684 3.960 0.028 0.000 0.137 114 G C -0.168 174.659 174.900 -0.122 0.000 1.135 114 G CA 0.501 45.535 45.100 -0.109 0.000 1.047 114 G HN 1.992 nan 8.290 nan 0.000 0.501 115 G N -0.727 108.012 108.800 -0.101 0.000 2.684 115 G HA2 0.781 4.758 3.960 0.028 0.000 0.290 115 G HA3 0.781 4.758 3.960 0.028 0.000 0.290 115 G C -0.789 174.054 174.900 -0.097 0.000 1.425 115 G CA 0.058 45.096 45.100 -0.102 0.000 0.822 115 G HN 1.578 nan 8.290 nan 0.000 0.482 116 M N -0.651 118.893 119.600 -0.093 0.000 2.465 116 M HA 0.904 5.401 4.480 0.028 0.000 0.284 116 M C -1.860 174.388 176.300 -0.087 0.000 1.212 116 M CA -0.917 54.323 55.300 -0.100 0.000 0.910 116 M CB 2.750 35.290 32.600 -0.101 0.000 1.725 116 M HN 0.505 nan 8.290 nan 0.000 0.477 117 E N 0.802 120.946 120.200 -0.094 0.000 2.388 117 E HA 0.470 4.836 4.350 0.028 0.000 0.289 117 E C -2.004 174.561 176.600 -0.058 0.000 0.944 117 E CA -0.167 56.194 56.400 -0.066 0.000 0.792 117 E CB 2.467 32.128 29.700 -0.065 0.000 1.239 117 E HN 0.730 nan 8.360 nan 0.000 0.412 118 S N 5.106 120.787 115.700 -0.031 0.000 2.577 118 S HA 0.302 4.789 4.470 0.028 0.000 0.294 118 S C 0.667 175.298 174.600 0.052 0.000 1.161 118 S CA -0.386 57.814 58.200 0.000 0.000 1.143 118 S CB 0.154 63.341 63.200 -0.022 0.000 0.991 118 S HN 0.708 nan 8.310 nan 0.000 0.475 119 M N 2.277 121.934 119.600 0.095 0.000 2.254 119 M HA -0.041 4.456 4.480 0.028 0.000 0.265 119 M C 2.259 178.754 176.300 0.325 0.000 1.066 119 M CA 1.050 56.449 55.300 0.164 0.000 1.123 119 M CB -0.381 32.284 32.600 0.109 0.000 1.388 119 M HN 0.571 nan 8.290 nan 0.000 0.425 120 S N 0.548 116.411 115.700 0.272 0.000 2.359 120 S HA -0.090 4.397 4.470 0.028 0.000 0.224 120 S C 1.762 176.386 174.600 0.041 0.000 1.035 120 S CA 1.235 59.469 58.200 0.057 0.000 1.018 120 S CB -0.184 62.976 63.200 -0.067 0.000 0.876 120 S HN 0.440 nan 8.310 nan 0.000 0.448 121 M N 1.060 120.690 119.600 0.051 0.000 2.659 121 M HA 0.233 4.729 4.480 0.028 0.000 0.243 121 M C 0.769 177.105 176.300 0.059 0.000 1.111 121 M CA -0.048 55.277 55.300 0.041 0.000 1.070 121 M CB -1.464 31.152 32.600 0.027 0.000 1.525 121 M HN 0.174 nan 8.290 nan 0.000 0.517 122 A N 3.412 126.279 122.820 0.078 0.000 2.520 122 A HA 0.334 4.671 4.320 0.028 0.000 0.245 122 A C -1.944 175.677 177.584 0.061 0.000 1.072 122 A CA -0.766 51.308 52.037 0.061 0.000 0.761 122 A CB -0.622 18.413 19.000 0.057 0.000 1.004 122 A HN 0.166 nan 8.150 nan 0.000 0.499 123 P HA 0.370 nan 4.420 nan 0.000 0.280 123 P C -0.808 176.520 177.300 0.047 0.000 1.272 123 P CA -0.354 62.801 63.100 0.092 0.000 0.819 123 P CB 0.705 32.456 31.700 0.085 0.000 1.122 124 H N -1.115 117.988 119.070 0.056 0.000 2.482 124 H HA 0.461 5.034 4.556 0.028 0.000 0.344 124 H C 0.332 175.698 175.328 0.064 0.000 1.151 124 H CA 0.168 56.251 56.048 0.059 0.000 1.300 124 H CB 0.480 30.273 29.762 0.051 0.000 1.494 124 H HN 0.631 nan 8.280 nan 0.000 0.542 125 C N 0.563 119.965 119.300 0.170 0.000 3.291 125 C HA 0.986 5.463 4.460 0.028 0.000 0.316 125 C C -0.908 174.183 174.990 0.167 0.000 1.391 125 C CA -0.615 58.487 59.018 0.142 0.000 1.394 125 C CB 0.787 28.584 27.740 0.095 0.000 1.744 125 C HN 1.020 nan 8.230 nan 0.000 0.461 126 A N 0.277 123.199 122.820 0.169 0.000 2.574 126 A HA 0.680 5.017 4.320 0.028 0.000 0.297 126 A C -1.195 176.473 177.584 0.140 0.000 1.062 126 A CA -0.257 51.895 52.037 0.192 0.000 0.686 126 A CB 0.797 19.996 19.000 0.332 0.000 1.285 126 A HN 1.346 nan 8.150 nan 0.000 0.403 127 H N 2.855 121.935 119.070 0.017 0.000 2.864 127 H HA 0.460 5.033 4.556 0.028 0.000 0.281 127 H C -0.614 174.661 175.328 -0.089 0.000 1.093 127 H CA 0.076 56.108 56.048 -0.025 0.000 1.453 127 H CB 0.543 30.290 29.762 -0.025 0.000 1.462 127 H HN 0.533 nan 8.280 nan 0.000 0.480 128 L N 4.819 125.786 121.223 -0.428 0.000 2.966 128 L HA 0.204 4.560 4.340 0.028 0.000 0.262 128 L C 2.319 178.936 176.870 -0.423 0.000 1.165 128 L CA -0.136 54.448 54.840 -0.427 0.000 0.978 128 L CB 0.221 42.136 42.059 -0.240 0.000 1.337 128 L HN 0.550 nan 8.230 nan 0.000 0.563 129 R N 0.655 120.830 120.500 -0.542 0.000 2.120 129 R HA -0.076 4.281 4.340 0.028 0.000 0.234 129 R C 1.995 178.160 176.300 -0.225 0.000 1.123 129 R CA 1.460 57.394 56.100 -0.277 0.000 0.975 129 R CB -0.258 29.984 30.300 -0.097 0.000 0.866 129 R HN 0.362 nan 8.270 nan 0.000 0.446 130 G N -0.027 108.586 108.800 -0.310 0.000 2.985 130 G HA2 0.279 4.256 3.960 0.028 0.000 0.209 130 G HA3 0.279 4.256 3.960 0.028 0.000 0.209 130 G C 0.405 175.213 174.900 -0.154 0.000 1.165 130 G CA 0.287 45.294 45.100 -0.155 0.000 0.776 130 G HN 0.540 nan 8.290 nan 0.000 0.541 131 G N -1.185 107.491 108.800 -0.206 0.000 2.880 131 G HA2 -0.027 3.949 3.960 0.028 0.000 0.617 131 G HA3 -0.027 3.949 3.960 0.028 0.000 0.617 131 G C -0.562 174.213 174.900 -0.207 0.000 1.493 131 G CA -0.342 44.648 45.100 -0.183 0.000 0.916 131 G HN 0.899 nan 8.290 nan 0.000 0.553 132 V N 2.573 122.366 119.914 -0.202 0.000 2.350 132 V HA 0.366 4.502 4.120 0.028 0.000 0.285 132 V C 1.215 177.268 176.094 -0.067 0.000 1.014 132 V CA -0.682 61.518 62.300 -0.167 0.000 0.831 132 V CB 1.410 33.076 31.823 -0.263 0.000 1.000 132 V HN 0.792 nan 8.190 nan 0.000 0.433 133 K N 3.853 124.228 120.400 -0.042 0.000 2.057 133 K HA 0.084 4.420 4.320 0.028 0.000 0.206 133 K C 0.454 177.056 176.600 0.004 0.000 1.050 133 K CA 1.583 57.859 56.287 -0.018 0.000 0.935 133 K CB 0.025 32.518 32.500 -0.013 0.000 0.715 133 K HN 0.861 nan 8.250 nan 0.000 0.439 134 M N -3.802 115.808 119.600 0.017 0.000 2.755 134 M HA 0.461 4.957 4.480 0.028 0.000 0.276 134 M C -1.053 175.281 176.300 0.056 0.000 1.129 134 M CA -0.240 55.082 55.300 0.037 0.000 0.832 134 M CB 2.158 34.774 32.600 0.027 0.000 1.700 134 M HN 0.165 nan 8.290 nan 0.000 0.518 135 G N 1.490 110.332 108.800 0.071 0.000 2.697 135 G HA2 0.049 4.026 3.960 0.028 0.000 0.686 135 G HA3 0.049 4.026 3.960 0.028 0.000 0.686 135 G C -1.549 173.431 174.900 0.134 0.000 1.179 135 G CA -0.486 44.663 45.100 0.082 0.000 0.765 135 G HN 1.020 nan 8.290 nan 0.000 0.649 136 D N -0.123 120.337 120.400 0.101 0.000 2.362 136 D HA 0.587 5.244 4.640 0.028 0.000 0.238 136 D C 0.689 177.106 176.300 0.196 0.000 1.212 136 D CA 1.195 55.248 54.000 0.087 0.000 0.902 136 D CB 0.540 41.342 40.800 0.003 0.000 1.180 136 D HN 0.752 nan 8.370 nan 0.000 0.445 137 F N -2.580 117.381 119.950 0.018 0.000 2.643 137 F HA 0.554 5.097 4.527 0.028 0.000 0.314 137 F C -0.615 175.204 175.800 0.031 0.000 1.096 137 F CA -1.380 56.634 58.000 0.024 0.000 0.953 137 F CB 1.146 40.159 39.000 0.021 0.000 1.345 137 F HN -0.112 nan 8.300 nan 0.000 0.468 138 K N 2.063 122.561 120.400 0.164 0.000 2.172 138 K HA 0.429 4.766 4.320 0.028 0.000 0.276 138 K C -0.684 175.985 176.600 0.116 0.000 1.013 138 K CA -0.746 55.574 56.287 0.055 0.000 0.913 138 K CB 1.075 33.633 32.500 0.097 0.000 1.055 138 K HN 0.520 nan 8.250 nan 0.000 0.461 139 M N 4.397 124.009 119.600 0.021 0.000 2.135 139 M HA 0.210 4.707 4.480 0.028 0.000 0.345 139 M C -0.419 176.002 176.300 0.201 0.000 1.340 139 M CA -0.607 54.770 55.300 0.127 0.000 1.162 139 M CB 0.256 32.892 32.600 0.060 0.000 1.570 139 M HN 0.390 nan 8.290 nan 0.000 0.454 140 I N 2.820 123.495 120.570 0.175 0.000 2.496 140 I HA 0.034 4.221 4.170 0.028 0.000 0.285 140 I C 0.704 176.824 176.117 0.006 0.000 1.080 140 I CA -0.252 61.113 61.300 0.109 0.000 1.404 140 I CB 0.256 38.300 38.000 0.074 0.000 1.403 140 I HN 0.481 nan 8.210 nan 0.000 0.539 141 D N 5.240 125.566 120.400 -0.122 0.000 2.342 141 D HA -0.006 4.651 4.640 0.028 0.000 0.260 141 D C 1.445 177.630 176.300 -0.191 0.000 1.278 141 D CA 0.046 53.787 54.000 -0.432 0.000 0.910 141 D CB 0.981 41.596 40.800 -0.308 0.000 1.079 141 D HN 0.702 nan 8.370 nan 0.000 0.496 142 T N 1.500 115.955 114.554 -0.164 0.000 2.759 142 T HA -0.264 4.102 4.350 0.028 0.000 0.269 142 T C 2.024 176.691 174.700 -0.055 0.000 1.042 142 T CA 1.038 63.097 62.100 -0.069 0.000 1.140 142 T CB -0.232 68.616 68.868 -0.033 0.000 0.864 142 T HN 0.516 nan 8.240 nan 0.000 0.455 143 M N 0.483 120.048 119.600 -0.058 0.000 2.080 143 M HA -0.072 4.425 4.480 0.028 0.000 0.260 143 M C 1.956 178.232 176.300 -0.039 0.000 1.068 143 M CA 1.860 57.142 55.300 -0.031 0.000 1.109 143 M CB -0.285 32.313 32.600 -0.003 0.000 1.342 143 M HN 0.172 nan 8.290 nan 0.000 0.405 144 I N 0.571 121.121 120.570 -0.034 0.000 2.133 144 I HA -0.242 3.945 4.170 0.028 0.000 0.238 144 I C 2.437 178.531 176.117 -0.038 0.000 1.074 144 I CA 1.507 62.800 61.300 -0.012 0.000 1.342 144 I CB -1.533 36.490 38.000 0.039 0.000 1.053 144 I HN 0.336 nan 8.210 nan 0.000 0.404 145 K N 1.450 121.830 120.400 -0.033 0.000 2.002 145 K HA -0.171 4.166 4.320 0.028 0.000 0.209 145 K C 1.558 178.127 176.600 -0.051 0.000 1.048 145 K CA 1.846 58.112 56.287 -0.035 0.000 0.930 145 K CB -0.221 32.265 32.500 -0.024 0.000 0.714 145 K HN 0.199 nan 8.250 nan 0.000 0.438 146 D N -1.513 118.861 120.400 -0.045 0.000 2.346 146 D HA 0.084 4.741 4.640 0.028 0.000 0.206 146 D C 1.539 177.814 176.300 -0.041 0.000 1.001 146 D CA 1.020 54.995 54.000 -0.043 0.000 0.871 146 D CB 0.380 41.163 40.800 -0.029 0.000 0.943 146 D HN 0.437 nan 8.370 nan 0.000 0.518 147 G N -0.033 108.741 108.800 -0.045 0.000 2.559 147 G HA2 0.082 4.059 3.960 0.028 0.000 0.209 147 G HA3 0.082 4.059 3.960 0.028 0.000 0.209 147 G C 1.362 176.226 174.900 -0.060 0.000 1.151 147 G CA 0.001 45.077 45.100 -0.040 0.000 0.824 147 G HN 0.205 nan 8.290 nan 0.000 0.543 148 L N 0.542 121.697 121.223 -0.113 0.000 2.920 148 L HA 0.297 4.654 4.340 0.028 0.000 0.257 148 L C 0.077 176.750 176.870 -0.328 0.000 1.150 148 L CA 0.057 54.752 54.840 -0.242 0.000 0.959 148 L CB 1.149 43.006 42.059 -0.336 0.000 1.321 148 L HN -0.082 nan 8.230 nan 0.000 0.555 149 T N -0.138 114.313 114.554 -0.171 0.000 2.829 149 T HA 0.192 4.559 4.350 0.028 0.000 0.282 149 T C -0.582 174.075 174.700 -0.072 0.000 0.990 149 T CA -0.343 61.695 62.100 -0.103 0.000 1.028 149 T CB 2.025 70.862 68.868 -0.051 0.000 0.951 149 T HN -0.032 nan 8.240 nan 0.000 0.460 150 D N 1.536 121.921 120.400 -0.025 0.000 2.390 150 D HA 0.387 5.044 4.640 0.028 0.000 0.249 150 D C 1.029 177.233 176.300 -0.159 0.000 1.144 150 D CA -0.305 53.679 54.000 -0.026 0.000 0.880 150 D CB 0.780 41.627 40.800 0.078 0.000 1.182 150 D HN 0.516 nan 8.370 nan 0.000 0.451 151 A N 3.174 125.787 122.820 -0.345 0.000 2.067 151 A HA -0.025 4.312 4.320 0.028 0.000 0.217 151 A C 1.376 178.547 177.584 -0.687 0.000 1.156 151 A CA 0.710 52.398 52.037 -0.581 0.000 0.683 151 A CB -0.455 18.068 19.000 -0.796 0.000 0.808 151 A HN 0.646 nan 8.150 nan 0.000 0.455 152 F N -2.960 116.885 119.950 -0.174 0.000 2.446 152 F HA 0.155 4.698 4.527 0.028 0.000 0.292 152 F C 1.736 177.187 175.800 -0.583 0.000 1.096 152 F CA 0.639 58.423 58.000 -0.360 0.000 1.438 152 F CB -0.285 38.474 39.000 -0.401 0.000 1.107 152 F HN 0.219 nan 8.300 nan 0.000 0.546 153 Y N -0.682 119.504 120.300 -0.189 0.000 2.498 153 Y HA 0.397 4.964 4.550 0.028 0.000 0.259 153 Y C 1.990 177.613 175.900 -0.462 0.000 1.086 153 Y CA 0.194 58.021 58.100 -0.456 0.000 1.287 153 Y CB 0.195 38.055 38.460 -1.001 0.000 1.146 153 Y HN 0.079 nan 8.280 nan 0.000 0.523 154 G N 0.016 108.680 108.800 -0.226 0.000 2.143 154 G HA2 -0.310 3.667 3.960 0.028 0.000 0.249 154 G HA3 -0.310 3.667 3.960 0.028 0.000 0.249 154 G C -0.244 174.670 174.900 0.024 0.000 0.981 154 G CA 0.368 45.412 45.100 -0.094 0.000 0.665 154 G HN 0.392 nan 8.290 nan 0.000 0.528 155 Y N -0.799 119.568 120.300 0.111 0.000 2.567 155 Y HA 0.826 5.393 4.550 0.028 0.000 0.333 155 Y C 0.506 176.454 175.900 0.079 0.000 1.106 155 Y CA -2.982 55.179 58.100 0.102 0.000 1.157 155 Y CB 0.403 38.916 38.460 0.089 0.000 1.277 155 Y HN 0.254 nan 8.280 nan 0.000 0.490 156 H N 2.260 121.478 119.070 0.247 0.000 2.757 156 H HA 0.073 4.646 4.556 0.028 0.000 0.370 156 H C 1.099 176.411 175.328 -0.027 0.000 1.172 156 H CA 0.219 56.325 56.048 0.097 0.000 1.426 156 H CB 1.073 30.893 29.762 0.098 0.000 1.438 156 H HN 0.817 nan 8.280 nan 0.000 0.612 157 M N 2.783 122.354 119.600 -0.049 0.000 2.195 157 M HA -0.123 4.374 4.480 0.028 0.000 0.260 157 M C 2.303 178.401 176.300 -0.337 0.000 1.066 157 M CA 1.470 56.782 55.300 0.019 0.000 1.089 157 M CB -1.572 31.149 32.600 0.202 0.000 1.377 157 M HN 0.786 nan 8.290 nan 0.000 0.411 158 G N -0.883 107.619 108.800 -0.497 0.000 2.448 158 G HA2 -0.170 3.807 3.960 0.028 0.000 0.219 158 G HA3 -0.170 3.807 3.960 0.028 0.000 0.219 158 G C 1.563 175.782 174.900 -1.135 0.000 1.127 158 G CA 1.354 45.421 45.100 -1.722 0.000 0.766 158 G HN 0.425 nan 8.290 nan 0.000 0.552 159 T N 0.769 114.906 114.554 -0.694 0.000 2.896 159 T HA -0.096 4.271 4.350 0.028 0.000 0.263 159 T C 2.851 177.215 174.700 -0.559 0.000 1.050 159 T CA 1.866 63.625 62.100 -0.568 0.000 1.140 159 T CB -0.414 68.064 68.868 -0.650 0.000 0.877 159 T HN 0.566 nan 8.240 nan 0.000 0.457 160 T N 1.246 115.551 114.554 -0.415 0.000 2.788 160 T HA -0.044 4.323 4.350 0.028 0.000 0.268 160 T C 2.244 176.724 174.700 -0.367 0.000 1.044 160 T CA 1.256 63.188 62.100 -0.280 0.000 1.139 160 T CB -0.601 68.197 68.868 -0.116 0.000 0.867 160 T HN 0.291 nan 8.240 nan 0.000 0.454 161 A N 2.031 124.473 122.820 -0.631 0.000 1.883 161 A HA -0.136 4.201 4.320 0.028 0.000 0.217 161 A C 2.470 179.832 177.584 -0.370 0.000 1.186 161 A CA 1.732 53.386 52.037 -0.638 0.000 0.624 161 A CB -0.694 17.545 19.000 -1.267 0.000 0.822 161 A HN 0.535 nan 8.150 nan 0.000 0.444 162 E N 0.489 120.474 120.200 -0.358 0.000 2.058 162 E HA -0.205 4.161 4.350 0.028 0.000 0.194 162 E C 1.841 178.340 176.600 -0.168 0.000 0.997 162 E CA 1.412 57.682 56.400 -0.216 0.000 0.801 162 E CB -0.561 29.015 29.700 -0.205 0.000 0.746 162 E HN 0.612 nan 8.360 nan 0.000 0.450 163 N N 0.642 119.218 118.700 -0.206 0.000 2.094 163 N HA -0.141 4.615 4.740 0.028 0.000 0.191 163 N C 2.048 177.532 175.510 -0.043 0.000 1.023 163 N CA 0.970 53.939 53.050 -0.134 0.000 0.857 163 N CB -0.593 37.802 38.487 -0.154 0.000 1.013 163 N HN 0.020 nan 8.380 nan 0.000 0.426 164 V N 1.368 121.251 119.914 -0.052 0.000 2.427 164 V HA -0.142 3.994 4.120 0.028 0.000 0.248 164 V C 2.367 178.526 176.094 0.109 0.000 1.051 164 V CA 1.662 63.990 62.300 0.047 0.000 1.048 164 V CB -0.857 30.903 31.823 -0.104 0.000 0.666 164 V HN 0.318 nan 8.190 nan 0.000 0.456 165 A N -0.447 122.372 122.820 -0.001 0.000 1.930 165 A HA -0.220 4.117 4.320 0.028 0.000 0.217 165 A C 2.266 179.886 177.584 0.061 0.000 1.175 165 A CA 1.903 53.953 52.037 0.022 0.000 0.627 165 A CB -0.370 18.614 19.000 -0.027 0.000 0.815 165 A HN 0.516 nan 8.150 nan 0.000 0.443 166 K N -0.727 119.689 120.400 0.028 0.000 2.002 166 K HA -0.177 4.160 4.320 0.028 0.000 0.209 166 K C 2.421 179.042 176.600 0.034 0.000 1.048 166 K CA 1.694 57.991 56.287 0.016 0.000 0.930 166 K CB -0.195 32.295 32.500 -0.018 0.000 0.714 166 K HN 0.636 nan 8.250 nan 0.000 0.438 167 Q N -0.672 119.168 119.800 0.067 0.000 2.084 167 Q HA -0.180 4.176 4.340 0.028 0.000 0.202 167 Q C 1.074 177.035 176.000 -0.066 0.000 0.978 167 Q CA 1.661 57.469 55.803 0.007 0.000 0.844 167 Q CB 0.031 28.802 28.738 0.055 0.000 0.898 167 Q HN 0.395 nan 8.270 nan 0.000 0.426 168 W N 0.679 121.949 121.300 -0.051 0.000 3.290 168 W HA 0.212 4.890 4.660 0.030 0.000 0.287 168 W C -0.050 176.447 176.519 -0.037 0.000 1.288 168 W CA -0.002 57.316 57.345 -0.044 0.000 1.725 168 W CB 0.327 29.757 29.460 -0.050 0.000 1.103 168 W HN 0.194 nan 8.180 nan 0.000 0.670 169 Q N 0.192 120.069 119.800 0.128 0.000 2.452 169 Q HA -0.211 4.146 4.340 0.028 0.000 0.318 169 Q C -0.627 175.420 176.000 0.078 0.000 1.386 169 Q CA 0.343 56.187 55.803 0.069 0.000 0.872 169 Q CB -2.230 26.524 28.738 0.026 0.000 1.151 169 Q HN 0.298 nan 8.270 nan 0.000 0.417 170 L N 1.160 122.434 121.223 0.085 0.000 2.260 170 L HA 0.294 4.651 4.340 0.028 0.000 0.289 170 L C 1.050 177.943 176.870 0.037 0.000 1.057 170 L CA -0.460 54.415 54.840 0.058 0.000 0.811 170 L CB 1.045 43.126 42.059 0.036 0.000 1.184 170 L HN 0.219 nan 8.230 nan 0.000 0.429 171 S N 1.911 117.634 115.700 0.037 0.000 2.569 171 S HA 0.036 4.522 4.470 0.028 0.000 0.274 171 S C 1.119 175.739 174.600 0.034 0.000 1.353 171 S CA -0.481 57.738 58.200 0.032 0.000 1.023 171 S CB 1.171 64.391 63.200 0.033 0.000 0.876 171 S HN 0.735 nan 8.310 nan 0.000 0.540 172 R N 1.368 121.887 120.500 0.031 0.000 2.096 172 R HA -0.151 4.206 4.340 0.028 0.000 0.240 172 R C 1.289 177.616 176.300 0.045 0.000 1.139 172 R CA 2.488 58.610 56.100 0.037 0.000 0.952 172 R CB -1.277 29.042 30.300 0.031 0.000 0.854 172 R HN 0.792 nan 8.270 nan 0.000 0.436 173 D N 0.104 120.528 120.400 0.040 0.000 2.123 173 D HA -0.185 4.472 4.640 0.028 0.000 0.196 173 D C 1.704 178.039 176.300 0.058 0.000 0.992 173 D CA 1.629 55.656 54.000 0.044 0.000 0.833 173 D CB -0.271 40.551 40.800 0.036 0.000 0.954 173 D HN 0.548 nan 8.370 nan 0.000 0.455 174 E N 0.199 120.434 120.200 0.059 0.000 2.072 174 E HA -0.200 4.167 4.350 0.028 0.000 0.191 174 E C 1.957 178.618 176.600 0.103 0.000 0.985 174 E CA 0.846 57.292 56.400 0.075 0.000 0.801 174 E CB 0.099 29.837 29.700 0.062 0.000 0.750 174 E HN 0.319 nan 8.360 nan 0.000 0.452 175 Q N 0.213 120.062 119.800 0.082 0.000 2.084 175 Q HA -0.180 4.177 4.340 0.028 0.000 0.202 175 Q C 1.846 177.941 176.000 0.157 0.000 0.978 175 Q CA 1.578 57.441 55.803 0.101 0.000 0.844 175 Q CB 0.017 28.794 28.738 0.066 0.000 0.898 175 Q HN 0.281 nan 8.270 nan 0.000 0.426 176 D N 0.367 120.835 120.400 0.112 0.000 2.117 176 D HA -0.141 4.515 4.640 0.028 0.000 0.197 176 D C 1.754 178.114 176.300 0.100 0.000 0.987 176 D CA 1.384 55.443 54.000 0.098 0.000 0.829 176 D CB -0.246 40.593 40.800 0.065 0.000 0.961 176 D HN 0.276 nan 8.370 nan 0.000 0.460 177 A N 0.272 123.154 122.820 0.104 0.000 1.902 177 A HA -0.166 4.171 4.320 0.028 0.000 0.217 177 A C 2.143 179.791 177.584 0.106 0.000 1.181 177 A CA 1.025 53.114 52.037 0.087 0.000 0.623 177 A CB -1.072 17.977 19.000 0.082 0.000 0.818 177 A HN 0.263 nan 8.150 nan 0.000 0.443 178 F N 0.972 120.937 119.950 0.025 0.000 2.126 178 F HA -0.145 4.399 4.527 0.027 0.000 0.299 178 F C 2.516 178.330 175.800 0.022 0.000 1.096 178 F CA 1.389 59.405 58.000 0.026 0.000 1.255 178 F CB -0.306 38.713 39.000 0.031 0.000 0.997 178 F HN 0.263 nan 8.300 nan 0.000 0.479 179 A N -0.150 122.793 122.820 0.205 0.000 1.858 179 A HA -0.141 4.195 4.320 0.028 0.000 0.216 179 A C 2.284 179.857 177.584 -0.018 0.000 1.190 179 A CA 2.047 54.148 52.037 0.108 0.000 0.617 179 A CB -1.408 17.668 19.000 0.128 0.000 0.827 179 A HN 0.254 nan 8.150 nan 0.000 0.443 180 V N 0.082 119.992 119.914 -0.007 0.000 2.287 180 V HA -0.302 3.835 4.120 0.028 0.000 0.248 180 V C 3.065 179.112 176.094 -0.077 0.000 1.053 180 V CA 2.113 64.393 62.300 -0.033 0.000 1.027 180 V CB -1.419 30.397 31.823 -0.012 0.000 0.646 180 V HN 0.635 nan 8.190 nan 0.000 0.447 181 A N -0.567 122.184 122.820 -0.115 0.000 1.883 181 A HA -0.277 4.060 4.320 0.028 0.000 0.217 181 A C 2.569 180.032 177.584 -0.201 0.000 1.186 181 A CA 2.398 54.339 52.037 -0.160 0.000 0.624 181 A CB -0.934 17.948 19.000 -0.197 0.000 0.822 181 A HN 0.500 nan 8.150 nan 0.000 0.444 182 S N -1.071 114.454 115.700 -0.291 0.000 2.365 182 S HA -0.248 4.239 4.470 0.028 0.000 0.225 182 S C 2.233 176.772 174.600 -0.102 0.000 1.039 182 S CA 1.788 59.853 58.200 -0.225 0.000 1.033 182 S CB -0.418 62.648 63.200 -0.223 0.000 0.887 182 S HN 0.597 nan 8.310 nan 0.000 0.447 183 Q N 1.025 120.774 119.800 -0.085 0.000 2.061 183 Q HA -0.098 4.259 4.340 0.028 0.000 0.204 183 Q C 2.047 178.016 176.000 -0.051 0.000 0.984 183 Q CA 1.765 57.534 55.803 -0.057 0.000 0.846 183 Q CB -0.914 27.789 28.738 -0.057 0.000 0.902 183 Q HN 0.732 nan 8.270 nan 0.000 0.421 184 N N 0.288 118.948 118.700 -0.066 0.000 2.188 184 N HA -0.113 4.644 4.740 0.028 0.000 0.184 184 N C 1.748 177.219 175.510 -0.066 0.000 1.018 184 N CA 0.635 53.645 53.050 -0.067 0.000 0.858 184 N CB 0.031 38.480 38.487 -0.064 0.000 0.989 184 N HN 0.183 nan 8.380 nan 0.000 0.426 185 K N 0.809 121.169 120.400 -0.066 0.000 2.097 185 K HA -0.009 4.328 4.320 0.028 0.000 0.205 185 K C 2.136 178.725 176.600 -0.019 0.000 1.050 185 K CA 0.995 57.248 56.287 -0.057 0.000 0.938 185 K CB -0.034 32.426 32.500 -0.066 0.000 0.718 185 K HN 0.137 nan 8.250 nan 0.000 0.442 186 A N 1.372 124.209 122.820 0.030 0.000 1.930 186 A HA -0.192 4.145 4.320 0.028 0.000 0.217 186 A C 2.025 179.682 177.584 0.121 0.000 1.175 186 A CA 1.406 53.535 52.037 0.154 0.000 0.627 186 A CB -0.331 18.761 19.000 0.154 0.000 0.815 186 A HN 0.357 nan 8.150 nan 0.000 0.443 187 E N -0.101 120.099 120.200 -0.001 0.000 2.072 187 E HA -0.099 4.268 4.350 0.028 0.000 0.191 187 E C 2.143 178.669 176.600 -0.125 0.000 0.985 187 E CA 0.935 57.268 56.400 -0.112 0.000 0.801 187 E CB -0.229 29.334 29.700 -0.229 0.000 0.750 187 E HN 0.533 nan 8.360 nan 0.000 0.452 188 A N 1.257 124.014 122.820 -0.105 0.000 1.877 188 A HA -0.121 4.216 4.320 0.028 0.000 0.216 188 A C 2.404 179.907 177.584 -0.135 0.000 1.186 188 A CA 1.867 53.837 52.037 -0.112 0.000 0.620 188 A CB -0.841 18.102 19.000 -0.096 0.000 0.822 188 A HN 0.409 nan 8.150 nan 0.000 0.443 189 A N -0.814 121.903 122.820 -0.172 0.000 1.902 189 A HA -0.231 4.106 4.320 0.028 0.000 0.217 189 A C 2.225 179.571 177.584 -0.396 0.000 1.181 189 A CA 1.913 53.733 52.037 -0.361 0.000 0.623 189 A CB -0.646 18.008 19.000 -0.576 0.000 0.818 189 A HN 0.682 nan 8.150 nan 0.000 0.443 190 Q N -0.200 119.516 119.800 -0.140 0.000 2.030 190 Q HA -0.223 4.134 4.340 0.028 0.000 0.204 190 Q C 2.012 178.017 176.000 0.007 0.000 0.986 190 Q CA 2.049 57.906 55.803 0.091 0.000 0.843 190 Q CB -0.162 28.739 28.738 0.272 0.000 0.904 190 Q HN 0.665 nan 8.270 nan 0.000 0.420 191 K N 0.083 120.460 120.400 -0.039 0.000 2.097 191 K HA -0.133 4.204 4.320 0.028 0.000 0.206 191 K C 1.542 178.111 176.600 -0.053 0.000 1.049 191 K CA 1.297 57.559 56.287 -0.042 0.000 0.933 191 K CB 0.046 32.500 32.500 -0.077 0.000 0.717 191 K HN 0.259 nan 8.250 nan 0.000 0.442 192 D N -0.466 119.882 120.400 -0.087 0.000 2.371 192 D HA -0.022 4.635 4.640 0.028 0.000 0.221 192 D C 0.954 177.204 176.300 -0.084 0.000 0.986 192 D CA 0.966 54.914 54.000 -0.086 0.000 0.899 192 D CB 0.291 41.026 40.800 -0.108 0.000 0.902 192 D HN 0.432 nan 8.370 nan 0.000 0.530 193 G N 1.003 109.751 108.800 -0.086 0.000 2.136 193 G HA2 -0.361 3.616 3.960 0.028 0.000 0.242 193 G HA3 -0.361 3.616 3.960 0.028 0.000 0.242 193 G C 1.142 175.971 174.900 -0.118 0.000 0.989 193 G CA 0.152 45.211 45.100 -0.068 0.000 0.682 193 G HN 0.324 nan 8.290 nan 0.000 0.522 194 R N -1.073 119.279 120.500 -0.247 0.000 2.237 194 R HA 0.103 4.460 4.340 0.028 0.000 0.219 194 R C 1.561 177.690 176.300 -0.285 0.000 1.080 194 R CA 1.192 57.108 56.100 -0.306 0.000 0.995 194 R CB -0.208 29.845 30.300 -0.412 0.000 0.875 194 R HN 0.454 nan 8.270 nan 0.000 0.462 195 F N 0.473 120.405 119.950 -0.029 0.000 2.776 195 F HA 0.137 4.678 4.527 0.024 0.000 0.300 195 F C 1.779 177.525 175.800 -0.090 0.000 1.116 195 F CA 0.188 58.161 58.000 -0.045 0.000 1.375 195 F CB -0.008 38.983 39.000 -0.015 0.000 1.109 195 F HN -0.184 nan 8.300 nan 0.000 0.585 196 K N 0.302 120.728 120.400 0.043 0.000 2.097 196 K HA -0.155 4.182 4.320 0.028 0.000 0.206 196 K C 1.479 178.013 176.600 -0.110 0.000 1.049 196 K CA 1.511 57.790 56.287 -0.013 0.000 0.933 196 K CB -0.187 32.303 32.500 -0.016 0.000 0.717 196 K HN 0.103 nan 8.250 nan 0.000 0.442 197 D N 0.943 121.229 120.400 -0.191 0.000 2.092 197 D HA -0.196 4.461 4.640 0.028 0.000 0.193 197 D C 1.913 177.753 176.300 -0.767 0.000 0.994 197 D CA 1.475 55.239 54.000 -0.395 0.000 0.828 197 D CB -0.104 40.469 40.800 -0.378 0.000 0.963 197 D HN 0.463 nan 8.370 nan 0.000 0.450 198 E N 0.244 119.946 120.200 -0.829 0.000 2.216 198 E HA -0.065 4.302 4.350 0.028 0.000 0.192 198 E C 0.814 177.261 176.600 -0.255 0.000 0.988 198 E CA 0.230 56.152 56.400 -0.796 0.000 0.834 198 E CB 0.046 29.565 29.700 -0.302 0.000 0.772 198 E HN 0.228 nan 8.360 nan 0.000 0.479 199 I N 2.297 122.785 120.570 -0.137 0.000 2.474 199 I HA 0.094 4.280 4.170 0.028 0.000 0.287 199 I C -0.270 175.830 176.117 -0.030 0.000 1.048 199 I CA -0.607 60.670 61.300 -0.038 0.000 1.383 199 I CB 1.766 39.773 38.000 0.012 0.000 1.412 199 I HN -0.024 nan 8.210 nan 0.000 0.531 200 V N 8.704 128.624 119.914 0.010 0.000 2.513 200 V HA 0.520 4.657 4.120 0.028 0.000 0.299 200 V C -2.295 173.843 176.094 0.074 0.000 1.035 200 V CA -2.103 60.214 62.300 0.029 0.000 0.889 200 V CB 2.006 33.848 31.823 0.032 0.000 0.988 200 V HN 0.519 nan 8.190 nan 0.000 0.440 201 P HA 0.261 nan 4.420 nan 0.000 0.272 201 P C -1.494 175.902 177.300 0.160 0.000 1.223 201 P CA 0.120 63.285 63.100 0.109 0.000 0.784 201 P CB 0.298 32.032 31.700 0.056 0.000 0.923 202 F N 2.818 122.806 119.950 0.063 0.000 2.518 202 F HA 0.445 4.982 4.527 0.017 0.000 0.323 202 F C -0.843 174.998 175.800 0.068 0.000 1.129 202 F CA -1.094 56.925 58.000 0.033 0.000 0.920 202 F CB 0.956 39.941 39.000 -0.026 0.000 1.160 202 F HN 0.061 nan 8.300 nan 0.000 0.440 203 I N 7.464 127.615 120.570 -0.699 0.000 2.301 203 I HA 0.170 4.357 4.170 0.028 0.000 0.292 203 I C -0.322 175.452 176.117 -0.571 0.000 1.046 203 I CA -0.530 60.500 61.300 -0.451 0.000 1.282 203 I CB 0.845 38.632 38.000 -0.356 0.000 1.409 203 I HN 0.265 nan 8.210 nan 0.000 0.484 204 V N 7.895 127.762 119.914 -0.078 0.000 2.372 204 V HA 0.116 4.253 4.120 0.028 0.000 0.261 204 V C 0.832 176.935 176.094 0.014 0.000 1.055 204 V CA -0.799 61.572 62.300 0.118 0.000 0.930 204 V CB 0.171 32.162 31.823 0.280 0.000 1.031 204 V HN 0.529 nan 8.190 nan 0.000 0.479 205 K N 4.036 124.423 120.400 -0.022 0.000 2.416 205 K HA 0.378 4.715 4.320 0.028 0.000 0.283 205 K C 0.420 177.027 176.600 0.012 0.000 1.037 205 K CA 0.177 56.449 56.287 -0.024 0.000 0.995 205 K CB 1.333 33.811 32.500 -0.036 0.000 0.938 205 K HN 0.838 nan 8.250 nan 0.000 0.475 206 G N 2.766 111.569 108.800 0.004 0.000 2.643 206 G HA2 0.218 4.194 3.960 0.028 0.000 0.305 206 G HA3 0.218 4.194 3.960 0.028 0.000 0.305 206 G C 0.890 175.791 174.900 0.003 0.000 1.387 206 G CA -0.735 44.371 45.100 0.011 0.000 0.982 206 G HN 0.432 nan 8.290 nan 0.000 0.501 207 R N 2.280 122.783 120.500 0.005 0.000 2.136 207 R HA -0.165 4.192 4.340 0.028 0.000 0.242 207 R C 0.663 176.962 176.300 -0.000 0.000 1.131 207 R CA 1.211 57.312 56.100 0.002 0.000 0.937 207 R CB -0.575 29.727 30.300 0.003 0.000 0.863 207 R HN 0.482 nan 8.270 nan 0.000 0.435 208 K N 0.680 121.080 120.400 0.000 0.000 2.811 208 K HA 0.311 4.648 4.320 0.028 0.000 0.217 208 K C -0.350 176.249 176.600 -0.002 0.000 1.115 208 K CA 0.306 56.593 56.287 -0.001 0.000 1.179 208 K CB 0.898 33.398 32.500 -0.001 0.000 0.994 208 K HN 0.544 nan 8.250 nan 0.000 0.464 209 G N 1.498 110.297 108.800 -0.002 0.000 2.414 209 G HA2 -0.082 3.894 3.960 0.028 0.000 0.213 209 G HA3 -0.082 3.894 3.960 0.028 0.000 0.213 209 G C -1.554 173.344 174.900 -0.003 0.000 1.444 209 G CA -1.154 43.944 45.100 -0.003 0.000 1.076 209 G HN 0.050 nan 8.290 nan 0.000 0.638 210 D N 0.604 120.998 120.400 -0.010 0.000 2.414 210 D HA 0.484 5.140 4.640 0.028 0.000 0.242 210 D C 0.656 176.952 176.300 -0.007 0.000 1.129 210 D CA 0.663 54.653 54.000 -0.016 0.000 0.885 210 D CB 1.319 42.097 40.800 -0.036 0.000 1.198 210 D HN 0.431 nan 8.370 nan 0.000 0.437 211 I N 1.114 121.687 120.570 0.006 0.000 2.498 211 I HA 0.151 4.338 4.170 0.028 0.000 0.290 211 I C -0.060 176.078 176.117 0.035 0.000 1.032 211 I CA -0.567 60.745 61.300 0.021 0.000 1.073 211 I CB 2.100 40.121 38.000 0.035 0.000 1.251 211 I HN 0.061 nan 8.210 nan 0.000 0.426 212 T N 5.543 120.114 114.554 0.028 0.000 2.743 212 T HA 0.371 4.738 4.350 0.028 0.000 0.293 212 T C -0.170 174.581 174.700 0.084 0.000 0.945 212 T CA -0.380 61.747 62.100 0.045 0.000 1.030 212 T CB 1.037 69.917 68.868 0.020 0.000 0.912 212 T HN 0.167 nan 8.240 nan 0.000 0.483 213 V N 4.852 124.867 119.914 0.168 0.000 2.328 213 V HA 0.338 4.475 4.120 0.028 0.000 0.278 213 V C 0.231 176.428 176.094 0.171 0.000 1.021 213 V CA -0.654 61.744 62.300 0.164 0.000 0.838 213 V CB 1.142 33.114 31.823 0.248 0.000 0.999 213 V HN 1.019 nan 8.190 nan 0.000 0.447 214 D N 2.757 123.215 120.400 0.096 0.000 2.594 214 D HA 0.394 5.051 4.640 0.028 0.000 0.256 214 D C 0.020 176.359 176.300 0.065 0.000 1.393 214 D CA 0.095 54.148 54.000 0.089 0.000 0.797 214 D CB 0.889 41.729 40.800 0.068 0.000 1.110 214 D HN 0.534 nan 8.370 nan 0.000 0.495 215 A N 0.018 122.866 122.820 0.046 0.000 2.401 215 A HA 0.506 4.843 4.320 0.028 0.000 0.310 215 A C -0.842 176.745 177.584 0.004 0.000 1.075 215 A CA -0.780 51.281 52.037 0.040 0.000 0.746 215 A CB 1.228 20.254 19.000 0.044 0.000 1.277 215 A HN 0.002 nan 8.150 nan 0.000 0.425 216 D N 2.061 122.458 120.400 -0.005 0.000 2.363 216 D HA 0.064 4.721 4.640 0.028 0.000 0.263 216 D C 1.053 177.352 176.300 -0.002 0.000 1.258 216 D CA 0.465 54.443 54.000 -0.038 0.000 0.907 216 D CB 0.941 41.668 40.800 -0.123 0.000 1.107 216 D HN 0.772 nan 8.370 nan 0.000 0.495 217 E N 1.978 122.166 120.200 -0.020 0.000 2.442 217 E HA -0.175 4.192 4.350 0.028 0.000 0.195 217 E C 1.211 177.843 176.600 0.053 0.000 1.030 217 E CA 0.152 56.540 56.400 -0.020 0.000 0.869 217 E CB -0.068 29.586 29.700 -0.078 0.000 0.857 217 E HN 0.435 nan 8.360 nan 0.000 0.505 218 Y N 1.957 122.223 120.300 -0.056 0.000 2.475 218 Y HA 0.209 4.776 4.550 0.028 0.000 0.289 218 Y C 0.620 176.519 175.900 -0.001 0.000 1.121 218 Y CA -0.535 57.549 58.100 -0.028 0.000 1.257 218 Y CB 0.220 38.668 38.460 -0.020 0.000 1.026 218 Y HN -0.099 nan 8.280 nan 0.000 0.555 219 I N 3.328 123.896 120.570 -0.003 0.000 2.662 219 I HA -0.064 4.123 4.170 0.028 0.000 0.285 219 I C 0.176 176.307 176.117 0.023 0.000 1.161 219 I CA 0.587 61.880 61.300 -0.012 0.000 1.415 219 I CB 0.222 38.290 38.000 0.113 0.000 1.385 219 I HN 0.039 nan 8.210 nan 0.000 0.552 220 R N 5.301 125.782 120.500 -0.033 0.000 2.308 220 R HA 0.341 4.697 4.340 0.028 0.000 0.305 220 R C -0.744 175.667 176.300 0.186 0.000 1.053 220 R CA -0.788 55.320 56.100 0.014 0.000 0.957 220 R CB 0.597 30.853 30.300 -0.074 0.000 1.022 220 R HN 0.438 nan 8.270 nan 0.000 0.461 221 H N 0.595 119.638 119.070 -0.045 0.000 2.562 221 H HA 0.229 4.801 4.556 0.027 0.000 0.314 221 H C 1.064 176.374 175.328 -0.029 0.000 1.079 221 H CA -0.161 55.869 56.048 -0.029 0.000 1.349 221 H CB 1.583 31.334 29.762 -0.019 0.000 1.432 221 H HN 0.920 nan 8.280 nan 0.000 0.479 222 G N 2.113 110.940 108.800 0.045 0.000 2.246 222 G HA2 -0.160 3.817 3.960 0.028 0.000 0.273 222 G HA3 -0.160 3.817 3.960 0.028 0.000 0.273 222 G C 0.379 175.283 174.900 0.007 0.000 1.055 222 G CA 0.050 45.160 45.100 0.016 0.000 0.851 222 G HN 0.903 nan 8.290 nan 0.000 0.500 223 A N 0.370 123.188 122.820 -0.003 0.000 2.488 223 A HA 0.676 5.013 4.320 0.028 0.000 0.249 223 A C 1.001 178.578 177.584 -0.012 0.000 1.083 223 A CA 1.140 53.170 52.037 -0.011 0.000 0.768 223 A CB 0.278 19.263 19.000 -0.025 0.000 1.017 223 A HN 1.932 nan 8.150 nan 0.000 0.496 224 T N 0.924 115.474 114.554 -0.007 0.000 2.859 224 T HA 0.420 4.787 4.350 0.028 0.000 0.281 224 T C 0.861 175.560 174.700 -0.001 0.000 1.005 224 T CA -0.621 61.477 62.100 -0.004 0.000 1.025 224 T CB 1.085 69.952 68.868 -0.002 0.000 0.977 224 T HN 0.570 nan 8.240 nan 0.000 0.458 225 L N 1.584 122.808 121.223 0.001 0.000 2.079 225 L HA -0.004 4.353 4.340 0.028 0.000 0.210 225 L C 1.855 178.731 176.870 0.009 0.000 1.081 225 L CA 1.999 56.843 54.840 0.008 0.000 0.752 225 L CB -0.926 41.138 42.059 0.010 0.000 0.896 225 L HN 0.760 nan 8.230 nan 0.000 0.433 226 D N -0.947 119.457 120.400 0.006 0.000 2.117 226 D HA -0.169 4.488 4.640 0.028 0.000 0.197 226 D C 2.434 178.738 176.300 0.006 0.000 0.987 226 D CA 1.614 55.618 54.000 0.007 0.000 0.829 226 D CB -0.232 40.571 40.800 0.004 0.000 0.961 226 D HN 0.568 nan 8.370 nan 0.000 0.460 227 S N 0.040 115.742 115.700 0.004 0.000 2.382 227 S HA -0.194 4.293 4.470 0.028 0.000 0.228 227 S C 2.017 176.620 174.600 0.006 0.000 1.027 227 S CA 1.118 59.320 58.200 0.003 0.000 0.991 227 S CB -0.297 62.903 63.200 -0.000 0.000 0.823 227 S HN 0.126 nan 8.310 nan 0.000 0.469 228 M N 2.568 122.173 119.600 0.009 0.000 2.117 228 M HA 0.180 4.676 4.480 0.028 0.000 0.262 228 M C 2.164 178.475 176.300 0.020 0.000 1.065 228 M CA 1.711 57.020 55.300 0.016 0.000 1.114 228 M CB -0.844 31.768 32.600 0.020 0.000 1.361 228 M HN 0.413 nan 8.290 nan 0.000 0.408 229 A N -0.671 122.160 122.820 0.018 0.000 2.121 229 A HA -0.106 4.231 4.320 0.028 0.000 0.218 229 A C 2.014 179.605 177.584 0.013 0.000 1.154 229 A CA 1.386 53.434 52.037 0.018 0.000 0.679 229 A CB -0.624 18.386 19.000 0.017 0.000 0.795 229 A HN 0.606 nan 8.150 nan 0.000 0.458 230 K N -0.576 119.830 120.400 0.010 0.000 2.426 230 K HA 0.261 4.598 4.320 0.028 0.000 0.193 230 K C -0.150 176.452 176.600 0.004 0.000 1.028 230 K CA -0.215 56.076 56.287 0.006 0.000 1.047 230 K CB -0.025 32.477 32.500 0.004 0.000 0.821 230 K HN 0.421 nan 8.250 nan 0.000 0.513 231 L N 1.685 122.911 121.223 0.006 0.000 2.467 231 L HA 0.103 4.460 4.340 0.028 0.000 0.270 231 L C 0.526 177.394 176.870 -0.002 0.000 1.205 231 L CA -0.139 54.702 54.840 0.001 0.000 0.828 231 L CB 0.336 42.399 42.059 0.006 0.000 1.101 231 L HN 0.034 nan 8.230 nan 0.000 0.479 232 R N 1.906 122.397 120.500 -0.014 0.000 2.457 232 R HA 0.336 4.693 4.340 0.028 0.000 0.284 232 R C -2.279 174.002 176.300 -0.031 0.000 1.024 232 R CA -1.791 54.296 56.100 -0.020 0.000 1.025 232 R CB 0.566 30.849 30.300 -0.028 0.000 1.063 232 R HN 0.327 nan 8.270 nan 0.000 0.493 233 P HA -0.061 nan 4.420 nan 0.000 0.262 233 P C -0.446 176.795 177.300 -0.097 0.000 1.182 233 P CA 0.453 63.539 63.100 -0.023 0.000 0.761 233 P CB 0.803 32.501 31.700 -0.003 0.000 0.795 234 A N 2.138 124.846 122.820 -0.187 0.000 2.238 234 A HA 0.145 4.481 4.320 0.028 0.000 0.210 234 A C 0.806 177.910 177.584 -0.800 0.000 1.179 234 A CA 0.759 52.480 52.037 -0.528 0.000 0.827 234 A CB -0.650 17.907 19.000 -0.738 0.000 0.856 234 A HN 0.513 nan 8.150 nan 0.000 0.488 235 F N -1.360 118.550 119.950 -0.067 0.000 2.856 235 F HA 0.286 4.830 4.527 0.028 0.000 0.338 235 F C -0.036 175.727 175.800 -0.062 0.000 1.005 235 F CA -0.459 57.492 58.000 -0.081 0.000 1.155 235 F CB 0.875 39.801 39.000 -0.122 0.000 1.010 235 F HN 0.101 nan 8.300 nan 0.000 0.587 236 D N -0.166 120.288 120.400 0.090 0.000 2.890 236 D HA 0.250 4.907 4.640 0.028 0.000 0.233 236 D C 0.505 176.814 176.300 0.014 0.000 1.306 236 D CA -0.273 53.751 54.000 0.039 0.000 0.929 236 D CB 1.751 42.562 40.800 0.019 0.000 1.512 236 D HN -0.293 nan 8.370 nan 0.000 0.568 237 K N 1.507 121.910 120.400 0.006 0.000 2.152 237 K HA -0.119 4.218 4.320 0.028 0.000 0.206 237 K C 1.003 177.604 176.600 0.001 0.000 1.048 237 K CA 1.358 57.645 56.287 -0.001 0.000 0.933 237 K CB -0.045 32.455 32.500 0.001 0.000 0.721 237 K HN 0.661 nan 8.250 nan 0.000 0.447 238 E N -0.617 119.584 120.200 0.002 0.000 2.511 238 E HA 0.263 4.630 4.350 0.028 0.000 0.214 238 E C 0.505 177.106 176.600 0.001 0.000 1.062 238 E CA -0.437 55.964 56.400 0.001 0.000 1.213 238 E CB 0.309 30.009 29.700 -0.000 0.000 1.214 238 E HN 0.107 nan 8.360 nan 0.000 0.441 239 G N -0.191 108.613 108.800 0.006 0.000 2.583 239 G HA2 0.249 4.226 3.960 0.028 0.000 0.280 239 G HA3 0.249 4.226 3.960 0.028 0.000 0.280 239 G C 0.166 175.077 174.900 0.018 0.000 1.376 239 G CA -0.006 45.100 45.100 0.010 0.000 1.043 239 G HN 0.113 nan 8.290 nan 0.000 0.538 240 T N -1.696 112.873 114.554 0.025 0.000 3.009 240 T HA 0.219 4.586 4.350 0.028 0.000 0.267 240 T C 0.047 174.782 174.700 0.059 0.000 0.942 240 T CA -0.031 62.089 62.100 0.032 0.000 0.883 240 T CB 0.142 69.022 68.868 0.019 0.000 1.192 240 T HN 0.190 nan 8.240 nan 0.000 0.524 241 V N 3.867 123.834 119.914 0.088 0.000 2.432 241 V HA 0.563 4.700 4.120 0.028 0.000 0.275 241 V C 0.665 176.874 176.094 0.192 0.000 1.043 241 V CA -0.282 62.118 62.300 0.167 0.000 0.925 241 V CB 0.915 32.851 31.823 0.188 0.000 0.985 241 V HN 0.619 nan 8.190 nan 0.000 0.466 242 T N 1.853 116.505 114.554 0.164 0.000 2.926 242 T HA 0.673 5.040 4.350 0.028 0.000 0.289 242 T C 1.165 175.926 174.700 0.102 0.000 1.054 242 T CA -0.044 62.106 62.100 0.083 0.000 1.015 242 T CB 1.985 70.882 68.868 0.050 0.000 1.167 242 T HN 0.620 nan 8.240 nan 0.000 0.526 243 A N 0.524 123.358 122.820 0.024 0.000 1.986 243 A HA 0.127 4.464 4.320 0.028 0.000 0.220 243 A C 2.298 179.928 177.584 0.077 0.000 1.171 243 A CA 2.132 54.196 52.037 0.045 0.000 0.640 243 A CB -1.634 17.371 19.000 0.009 0.000 0.811 243 A HN 1.173 nan 8.150 nan 0.000 0.451 244 G N 0.280 109.116 108.800 0.061 0.000 2.421 244 G HA2 -0.149 3.828 3.960 0.028 0.000 0.217 244 G HA3 -0.149 3.828 3.960 0.028 0.000 0.217 244 G C 1.004 175.950 174.900 0.076 0.000 1.143 244 G CA 1.097 46.229 45.100 0.052 0.000 0.784 244 G HN 0.788 nan 8.290 nan 0.000 0.541 245 N N -0.138 118.629 118.700 0.112 0.000 2.204 245 N HA 0.471 5.228 4.740 0.028 0.000 0.219 245 N C 0.315 175.931 175.510 0.178 0.000 1.151 245 N CA 0.182 53.319 53.050 0.145 0.000 0.867 245 N CB 0.485 39.059 38.487 0.144 0.000 1.043 245 N HN 0.263 nan 8.380 nan 0.000 0.516 246 A N 0.164 123.085 122.820 0.167 0.000 2.299 246 A HA 0.724 5.061 4.320 0.028 0.000 0.332 246 A C 0.444 177.998 177.584 -0.050 0.000 1.131 246 A CA -0.451 51.639 52.037 0.088 0.000 0.844 246 A CB 0.583 19.740 19.000 0.261 0.000 1.251 246 A HN 0.394 nan 8.150 nan 0.000 0.486 247 S N 0.017 115.534 115.700 -0.304 0.000 2.606 247 S HA 0.540 5.027 4.470 0.028 0.000 0.257 247 S C 0.599 175.170 174.600 -0.049 0.000 1.327 247 S CA 0.026 58.114 58.200 -0.186 0.000 0.984 247 S CB 0.518 63.456 63.200 -0.437 0.000 0.941 247 S HN 1.503 nan 8.310 nan 0.000 0.576 248 G N -0.664 108.143 108.800 0.012 0.000 2.552 248 G HA2 0.590 4.567 3.960 0.028 0.000 0.318 248 G HA3 0.590 4.567 3.960 0.028 0.000 0.318 248 G C -0.958 173.819 174.900 -0.205 0.000 1.240 248 G CA -1.300 43.719 45.100 -0.136 0.000 1.002 248 G HN 0.743 nan 8.290 nan 0.000 0.493 249 L N 0.917 121.959 121.223 -0.301 0.000 2.264 249 L HA 0.457 4.814 4.340 0.028 0.000 0.289 249 L C -0.443 176.276 176.870 -0.251 0.000 1.044 249 L CA -0.585 54.049 54.840 -0.343 0.000 0.807 249 L CB 1.149 42.741 42.059 -0.779 0.000 1.192 249 L HN 0.501 nan 8.230 nan 0.000 0.425 250 N N 1.106 119.726 118.700 -0.133 0.000 2.853 250 N HA 0.512 5.269 4.740 0.028 0.000 0.258 250 N C -1.834 173.683 175.510 0.011 0.000 1.444 250 N CA -0.951 52.051 53.050 -0.080 0.000 0.837 250 N CB 1.695 40.070 38.487 -0.187 0.000 1.489 250 N HN 0.373 nan 8.380 nan 0.000 0.529 251 D N -0.618 119.815 120.400 0.056 0.000 2.457 251 D HA 0.779 5.435 4.640 0.028 0.000 0.240 251 D C -0.031 176.342 176.300 0.121 0.000 1.041 251 D CA -0.250 53.811 54.000 0.103 0.000 0.861 251 D CB 1.935 42.869 40.800 0.223 0.000 1.394 251 D HN 0.676 nan 8.370 nan 0.000 0.473 252 G N -0.766 108.028 108.800 -0.009 0.000 2.324 252 G HA2 0.614 4.591 3.960 0.028 0.000 0.293 252 G HA3 0.614 4.591 3.960 0.028 0.000 0.293 252 G C -1.979 172.834 174.900 -0.145 0.000 1.297 252 G CA -0.136 44.919 45.100 -0.076 0.000 0.853 252 G HN 0.656 nan 8.290 nan 0.000 0.535 253 A N -1.391 121.341 122.820 -0.147 0.000 2.587 253 A HA 1.149 5.486 4.320 0.028 0.000 0.293 253 A C -0.403 177.132 177.584 -0.081 0.000 1.087 253 A CA 0.285 52.246 52.037 -0.127 0.000 0.692 253 A CB 1.486 20.389 19.000 -0.161 0.000 1.291 253 A HN 2.644 nan 8.150 nan 0.000 0.407 254 A N -0.408 122.374 122.820 -0.064 0.000 2.566 254 A HA 0.979 5.316 4.320 0.028 0.000 0.297 254 A C -0.509 177.056 177.584 -0.031 0.000 1.059 254 A CA 0.222 52.241 52.037 -0.030 0.000 0.691 254 A CB 0.940 19.930 19.000 -0.017 0.000 1.282 254 A HN 2.680 nan 8.150 nan 0.000 0.401 255 A N 0.169 122.984 122.820 -0.008 0.000 2.583 255 A HA 1.080 5.417 4.320 0.028 0.000 0.289 255 A C -0.440 177.145 177.584 0.002 0.000 1.151 255 A CA -0.123 51.901 52.037 -0.021 0.000 0.695 255 A CB 1.143 20.123 19.000 -0.034 0.000 1.290 255 A HN 2.676 nan 8.150 nan 0.000 0.419 256 A N -0.557 122.252 122.820 -0.019 0.000 2.539 256 A HA 0.713 5.050 4.320 0.028 0.000 0.296 256 A C -1.652 175.918 177.584 -0.024 0.000 1.073 256 A CA -0.440 51.589 52.037 -0.014 0.000 0.700 256 A CB 1.382 20.365 19.000 -0.028 0.000 1.296 256 A HN 1.870 nan 8.150 nan 0.000 0.405 257 L N 2.046 123.260 121.223 -0.015 0.000 2.282 257 L HA 0.715 5.072 4.340 0.028 0.000 0.288 257 L C -1.086 175.772 176.870 -0.021 0.000 1.033 257 L CA -0.175 54.655 54.840 -0.017 0.000 0.807 257 L CB 0.697 42.754 42.059 -0.003 0.000 1.209 257 L HN 0.595 nan 8.230 nan 0.000 0.423 258 L N 6.568 127.776 121.223 -0.025 0.000 2.334 258 L HA 0.762 5.119 4.340 0.028 0.000 0.273 258 L C -0.109 176.753 176.870 -0.014 0.000 1.013 258 L CA -0.670 54.155 54.840 -0.024 0.000 0.816 258 L CB 1.729 43.767 42.059 -0.035 0.000 1.278 258 L HN 0.824 nan 8.230 nan 0.000 0.431 259 M N 0.176 119.770 119.600 -0.010 0.000 2.833 259 M HA 0.463 4.959 4.480 0.028 0.000 0.270 259 M C -0.648 175.652 176.300 -0.001 0.000 1.209 259 M CA -0.741 54.557 55.300 -0.003 0.000 0.826 259 M CB 2.105 34.705 32.600 -0.001 0.000 1.657 259 M HN 0.504 nan 8.290 nan 0.000 0.492 260 S N -0.247 115.455 115.700 0.003 0.000 2.584 260 S HA 0.106 4.593 4.470 0.028 0.000 0.270 260 S C 0.692 175.295 174.600 0.006 0.000 1.346 260 S CA 0.513 58.717 58.200 0.006 0.000 1.018 260 S CB 1.124 64.329 63.200 0.008 0.000 0.899 260 S HN 0.975 nan 8.310 nan 0.000 0.542 261 E N 1.477 121.682 120.200 0.009 0.000 2.077 261 E HA -0.166 4.201 4.350 0.028 0.000 0.193 261 E C 2.091 178.696 176.600 0.009 0.000 0.989 261 E CA 1.239 57.645 56.400 0.010 0.000 0.800 261 E CB -0.588 29.120 29.700 0.014 0.000 0.746 261 E HN 0.858 nan 8.360 nan 0.000 0.452 262 A N 0.703 123.529 122.820 0.010 0.000 1.969 262 A HA -0.194 4.143 4.320 0.028 0.000 0.218 262 A C 1.981 179.569 177.584 0.008 0.000 1.169 262 A CA 1.581 53.623 52.037 0.009 0.000 0.635 262 A CB -0.476 18.529 19.000 0.010 0.000 0.810 262 A HN 0.374 nan 8.150 nan 0.000 0.445 263 E N 0.322 120.526 120.200 0.007 0.000 2.031 263 E HA -0.094 4.273 4.350 0.028 0.000 0.193 263 E C 2.069 178.673 176.600 0.006 0.000 0.994 263 E CA 1.611 58.015 56.400 0.006 0.000 0.800 263 E CB -0.420 29.283 29.700 0.006 0.000 0.752 263 E HN 0.455 nan 8.360 nan 0.000 0.447 264 A N 0.258 123.081 122.820 0.005 0.000 1.883 264 A HA -0.252 4.085 4.320 0.028 0.000 0.217 264 A C 2.440 180.028 177.584 0.006 0.000 1.186 264 A CA 2.195 54.235 52.037 0.005 0.000 0.624 264 A CB -1.269 17.733 19.000 0.003 0.000 0.822 264 A HN 0.372 nan 8.150 nan 0.000 0.444 265 S N -0.583 115.121 115.700 0.007 0.000 2.359 265 S HA -0.251 4.236 4.470 0.028 0.000 0.223 265 S C 2.183 176.787 174.600 0.007 0.000 1.039 265 S CA 1.673 59.877 58.200 0.007 0.000 1.042 265 S CB -0.408 62.797 63.200 0.008 0.000 0.915 265 S HN 0.614 nan 8.310 nan 0.000 0.439 266 R N 0.304 120.808 120.500 0.007 0.000 2.133 266 R HA -0.077 4.280 4.340 0.028 0.000 0.247 266 R C 2.421 178.726 176.300 0.007 0.000 1.151 266 R CA 1.782 57.886 56.100 0.007 0.000 0.971 266 R CB -0.309 29.995 30.300 0.007 0.000 0.866 266 R HN 0.464 nan 8.270 nan 0.000 0.447 267 R N -0.749 119.756 120.500 0.007 0.000 2.297 267 R HA 0.078 4.435 4.340 0.028 0.000 0.197 267 R C 1.020 177.324 176.300 0.008 0.000 0.943 267 R CA 0.537 56.641 56.100 0.007 0.000 1.038 267 R CB 0.496 30.800 30.300 0.007 0.000 0.957 267 R HN 0.392 nan 8.270 nan 0.000 0.484 268 G N 1.750 110.555 108.800 0.008 0.000 2.147 268 G HA2 -0.273 3.704 3.960 0.028 0.000 0.244 268 G HA3 -0.273 3.704 3.960 0.028 0.000 0.244 268 G C 0.077 174.983 174.900 0.009 0.000 1.005 268 G CA -0.165 44.940 45.100 0.008 0.000 0.713 268 G HN 0.241 nan 8.290 nan 0.000 0.515 269 I N 0.449 121.024 120.570 0.008 0.000 2.395 269 I HA 0.244 4.431 4.170 0.028 0.000 0.289 269 I C 0.464 176.585 176.117 0.006 0.000 1.023 269 I CA -0.586 60.719 61.300 0.008 0.000 1.350 269 I CB 1.427 39.431 38.000 0.007 0.000 1.409 269 I HN -0.051 nan 8.210 nan 0.000 0.507 270 Q N 8.082 127.885 119.800 0.006 0.000 2.406 270 Q HA 0.362 4.718 4.340 0.028 0.000 0.242 270 Q C -2.322 173.674 176.000 -0.007 0.000 1.036 270 Q CA -1.908 53.895 55.803 0.001 0.000 0.904 270 Q CB 0.986 29.727 28.738 0.004 0.000 1.244 270 Q HN 0.285 nan 8.270 nan 0.000 0.478 271 P HA 0.033 nan 4.420 nan 0.000 0.272 271 P C 0.679 177.951 177.300 -0.046 0.000 1.223 271 P CA -0.522 62.563 63.100 -0.025 0.000 0.784 271 P CB 0.826 32.517 31.700 -0.016 0.000 0.923 272 L N 0.641 121.813 121.223 -0.084 0.000 2.265 272 L HA 0.150 4.507 4.340 0.028 0.000 0.215 272 L C 1.306 178.123 176.870 -0.089 0.000 1.117 272 L CA 1.564 56.321 54.840 -0.138 0.000 0.782 272 L CB -1.532 40.376 42.059 -0.251 0.000 0.914 272 L HN 0.728 nan 8.230 nan 0.000 0.441 273 G N -1.645 107.126 108.800 -0.050 0.000 2.338 273 G HA2 0.295 4.272 3.960 0.028 0.000 0.295 273 G HA3 0.295 4.272 3.960 0.028 0.000 0.295 273 G C -1.338 173.566 174.900 0.006 0.000 1.461 273 G CA -0.943 44.149 45.100 -0.013 0.000 0.817 273 G HN -0.052 nan 8.290 nan 0.000 0.556 274 R N 0.277 120.797 120.500 0.035 0.000 2.346 274 R HA 0.599 4.956 4.340 0.028 0.000 0.311 274 R C -0.277 176.050 176.300 0.045 0.000 0.983 274 R CA -0.828 55.295 56.100 0.038 0.000 0.880 274 R CB 0.801 31.132 30.300 0.052 0.000 1.100 274 R HN 0.410 nan 8.270 nan 0.000 0.453 275 I N 6.340 126.927 120.570 0.028 0.000 2.347 275 I HA -0.025 4.161 4.170 0.028 0.000 0.294 275 I C 1.429 177.557 176.117 0.017 0.000 1.090 275 I CA -0.095 61.222 61.300 0.028 0.000 1.314 275 I CB 1.444 39.456 38.000 0.020 0.000 1.423 275 I HN 0.588 nan 8.210 nan 0.000 0.503 276 V N 4.218 124.118 119.914 -0.023 0.000 3.174 276 V HA 0.149 4.286 4.120 0.028 0.000 0.254 276 V C 0.714 176.729 176.094 -0.132 0.000 1.120 276 V CA 1.259 63.499 62.300 -0.101 0.000 1.114 276 V CB 0.183 31.895 31.823 -0.184 0.000 0.756 276 V HN 0.795 nan 8.190 nan 0.000 0.467 277 S N -0.588 115.059 115.700 -0.089 0.000 2.615 277 S HA 0.614 5.101 4.470 0.028 0.000 0.268 277 S C -1.337 173.346 174.600 0.138 0.000 1.146 277 S CA -0.281 57.904 58.200 -0.025 0.000 0.818 277 S CB 1.320 64.408 63.200 -0.187 0.000 1.111 277 S HN 1.251 nan 8.310 nan 0.000 0.465 278 W N 0.298 121.561 121.300 -0.061 0.000 3.018 278 W HA 0.869 5.550 4.660 0.035 0.000 0.352 278 W C -1.575 174.935 176.519 -0.016 0.000 1.230 278 W CA -0.893 56.436 57.345 -0.027 0.000 1.162 278 W CB 0.956 30.409 29.460 -0.011 0.000 1.483 278 W HN 1.548 nan 8.180 nan 0.000 0.584 279 A N 1.005 123.672 122.820 -0.255 0.000 2.605 279 A HA 0.639 4.976 4.320 0.028 0.000 0.294 279 A C -1.650 175.861 177.584 -0.122 0.000 1.062 279 A CA -0.385 51.313 52.037 -0.565 0.000 0.682 279 A CB 1.542 20.338 19.000 -0.340 0.000 1.278 279 A HN 0.811 nan 8.150 nan 0.000 0.410 280 T N 0.491 114.948 114.554 -0.160 0.000 2.921 280 T HA 0.652 5.019 4.350 0.028 0.000 0.297 280 T C -1.445 173.251 174.700 -0.006 0.000 1.013 280 T CA -0.256 61.879 62.100 0.058 0.000 0.990 280 T CB 1.002 70.016 68.868 0.243 0.000 1.023 280 T HN 1.240 nan 8.240 nan 0.000 0.447 281 V N 3.015 122.940 119.914 0.018 0.000 3.007 281 V HA 0.871 5.008 4.120 0.028 0.000 0.311 281 V C 0.821 176.931 176.094 0.027 0.000 1.120 281 V CA -0.831 61.472 62.300 0.005 0.000 0.980 281 V CB 2.257 34.072 31.823 -0.013 0.000 1.033 281 V HN 1.050 nan 8.190 nan 0.000 0.429 282 G N 0.551 109.363 108.800 0.020 0.000 2.462 282 G HA2 0.766 4.743 3.960 0.028 0.000 0.319 282 G HA3 0.766 4.743 3.960 0.028 0.000 0.319 282 G C -0.635 174.278 174.900 0.021 0.000 1.171 282 G CA -0.119 44.997 45.100 0.026 0.000 0.920 282 G HN 1.272 nan 8.290 nan 0.000 0.499 283 V N -2.453 117.477 119.914 0.026 0.000 3.181 283 V HA 0.575 4.711 4.120 0.028 0.000 0.307 283 V C -0.693 175.416 176.094 0.025 0.000 1.310 283 V CA -1.269 61.047 62.300 0.027 0.000 1.067 283 V CB 1.689 33.536 31.823 0.040 0.000 1.081 283 V HN 0.606 nan 8.190 nan 0.000 0.453 284 D N 1.608 122.025 120.400 0.029 0.000 2.434 284 D HA 0.215 4.872 4.640 0.028 0.000 0.252 284 D C -1.611 174.727 176.300 0.063 0.000 1.185 284 D CA -0.951 53.070 54.000 0.035 0.000 0.886 284 D CB 1.924 42.745 40.800 0.035 0.000 1.148 284 D HN 0.382 nan 8.370 nan 0.000 0.483 285 P HA -0.227 nan 4.420 nan 0.000 0.220 285 P C 1.031 178.424 177.300 0.155 0.000 1.155 285 P CA 1.799 65.007 63.100 0.180 0.000 0.880 285 P CB 0.176 32.063 31.700 0.311 0.000 0.790 286 K N -0.743 119.703 120.400 0.076 0.000 2.211 286 K HA -0.073 4.264 4.320 0.028 0.000 0.204 286 K C 1.018 177.615 176.600 -0.006 0.000 1.047 286 K CA 1.548 57.810 56.287 -0.042 0.000 0.935 286 K CB -0.399 31.983 32.500 -0.196 0.000 0.728 286 K HN 0.218 nan 8.250 nan 0.000 0.452 287 V N -1.062 118.863 119.914 0.018 0.000 2.727 287 V HA 0.141 4.278 4.120 0.028 0.000 0.336 287 V C 0.956 177.066 176.094 0.027 0.000 1.228 287 V CA -0.607 61.701 62.300 0.014 0.000 1.270 287 V CB 0.084 31.937 31.823 0.050 0.000 1.486 287 V HN 0.123 nan 8.190 nan 0.000 0.638 288 M N 0.677 120.301 119.600 0.041 0.000 2.260 288 M HA 0.128 4.625 4.480 0.028 0.000 0.261 288 M C 1.774 178.101 176.300 0.044 0.000 1.066 288 M CA 2.579 57.915 55.300 0.060 0.000 1.082 288 M CB -1.400 31.254 32.600 0.090 0.000 1.388 288 M HN 0.329 nan 8.290 nan 0.000 0.419 289 G N -0.032 108.777 108.800 0.016 0.000 2.535 289 G HA2 -0.144 3.833 3.960 0.028 0.000 0.218 289 G HA3 -0.144 3.833 3.960 0.028 0.000 0.218 289 G C 1.525 176.402 174.900 -0.038 0.000 1.122 289 G CA 1.189 46.291 45.100 0.003 0.000 0.769 289 G HN 0.726 nan 8.290 nan 0.000 0.549 290 T N -2.493 112.044 114.554 -0.029 0.000 3.100 290 T HA 0.248 4.615 4.350 0.028 0.000 0.253 290 T C 2.349 177.051 174.700 0.003 0.000 1.118 290 T CA 0.981 63.058 62.100 -0.039 0.000 1.058 290 T CB 0.176 69.063 68.868 0.032 0.000 0.953 290 T HN 0.174 nan 8.240 nan 0.000 0.515 291 G N 3.024 111.841 108.800 0.027 0.000 2.663 291 G HA2 -0.243 3.734 3.960 0.028 0.000 0.222 291 G HA3 -0.243 3.734 3.960 0.028 0.000 0.222 291 G C -0.582 174.345 174.900 0.045 0.000 1.146 291 G CA 1.158 46.285 45.100 0.045 0.000 0.764 291 G HN 0.484 nan 8.290 nan 0.000 0.608 292 P HA 0.016 nan 4.420 nan 0.000 0.222 292 P C 1.806 179.127 177.300 0.034 0.000 1.147 292 P CA 0.581 63.724 63.100 0.072 0.000 0.790 292 P CB -0.026 31.734 31.700 0.101 0.000 0.780 293 I N 0.810 121.374 120.570 -0.010 0.000 2.094 293 I HA -0.123 4.064 4.170 0.028 0.000 0.234 293 I C -0.367 175.736 176.117 -0.024 0.000 1.063 293 I CA 1.733 63.006 61.300 -0.046 0.000 1.328 293 I CB -2.176 35.803 38.000 -0.034 0.000 1.058 293 I HN 0.014 nan 8.210 nan 0.000 0.400 294 P HA -0.146 nan 4.420 nan 0.000 0.217 294 P C 1.423 178.719 177.300 -0.005 0.000 1.150 294 P CA 1.968 65.065 63.100 -0.006 0.000 0.832 294 P CB -0.063 31.637 31.700 -0.000 0.000 0.787 295 A N 0.318 123.147 122.820 0.014 0.000 1.865 295 A HA -0.171 4.166 4.320 0.028 0.000 0.217 295 A C 2.489 180.093 177.584 0.033 0.000 1.191 295 A CA 2.417 54.468 52.037 0.023 0.000 0.623 295 A CB -1.603 17.435 19.000 0.062 0.000 0.826 295 A HN 0.198 nan 8.150 nan 0.000 0.444 296 S N -0.580 115.160 115.700 0.066 0.000 2.383 296 S HA -0.136 4.351 4.470 0.028 0.000 0.227 296 S C 2.058 176.698 174.600 0.066 0.000 1.026 296 S CA 1.321 59.587 58.200 0.111 0.000 0.981 296 S CB -0.305 63.000 63.200 0.175 0.000 0.818 296 S HN 0.581 nan 8.310 nan 0.000 0.472 297 R N 1.096 121.604 120.500 0.013 0.000 2.081 297 R HA 0.005 4.362 4.340 0.028 0.000 0.235 297 R C 2.384 178.678 176.300 -0.011 0.000 1.131 297 R CA 0.942 57.041 56.100 -0.000 0.000 0.960 297 R CB -0.183 30.104 30.300 -0.022 0.000 0.856 297 R HN 0.097 nan 8.270 nan 0.000 0.436 298 K N 0.942 121.323 120.400 -0.033 0.000 2.026 298 K HA -0.045 4.292 4.320 0.028 0.000 0.208 298 K C 1.950 178.492 176.600 -0.097 0.000 1.048 298 K CA 1.665 57.907 56.287 -0.074 0.000 0.929 298 K CB -0.371 32.067 32.500 -0.103 0.000 0.713 298 K HN 0.146 nan 8.250 nan 0.000 0.439 299 A N 1.320 124.095 122.820 -0.075 0.000 1.883 299 A HA -0.156 4.181 4.320 0.028 0.000 0.217 299 A C 2.446 179.978 177.584 -0.087 0.000 1.186 299 A CA 1.562 53.549 52.037 -0.084 0.000 0.624 299 A CB -0.663 18.335 19.000 -0.003 0.000 0.822 299 A HN 0.296 nan 8.150 nan 0.000 0.444 300 L N -0.908 120.313 121.223 -0.004 0.000 2.017 300 L HA -0.211 4.146 4.340 0.028 0.000 0.208 300 L C 2.710 179.568 176.870 -0.019 0.000 1.073 300 L CA 1.859 56.722 54.840 0.039 0.000 0.745 300 L CB -0.572 41.577 42.059 0.151 0.000 0.894 300 L HN 0.636 nan 8.230 nan 0.000 0.432 301 E N 0.616 120.803 120.200 -0.021 0.000 2.058 301 E HA -0.278 4.089 4.350 0.028 0.000 0.194 301 E C 2.343 178.895 176.600 -0.080 0.000 0.997 301 E CA 1.432 57.812 56.400 -0.033 0.000 0.801 301 E CB 0.025 29.703 29.700 -0.036 0.000 0.746 301 E HN 0.356 nan 8.360 nan 0.000 0.450 302 R N -0.252 120.174 120.500 -0.122 0.000 2.120 302 R HA -0.091 4.266 4.340 0.028 0.000 0.234 302 R C 2.330 178.509 176.300 -0.200 0.000 1.123 302 R CA 1.116 57.124 56.100 -0.152 0.000 0.975 302 R CB -0.221 29.967 30.300 -0.187 0.000 0.866 302 R HN 0.208 nan 8.270 nan 0.000 0.446 303 A N -0.087 122.549 122.820 -0.307 0.000 2.066 303 A HA 0.112 4.449 4.320 0.028 0.000 0.218 303 A C 1.483 178.803 177.584 -0.441 0.000 1.157 303 A CA 0.977 52.667 52.037 -0.578 0.000 0.670 303 A CB -0.239 18.074 19.000 -1.145 0.000 0.804 303 A HN 0.453 nan 8.150 nan 0.000 0.453 304 G N -2.817 105.880 108.800 -0.172 0.000 2.160 304 G HA2 -0.221 3.756 3.960 0.028 0.000 0.244 304 G HA3 -0.221 3.756 3.960 0.028 0.000 0.244 304 G C -0.352 174.701 174.900 0.255 0.000 1.022 304 G CA 0.261 45.375 45.100 0.023 0.000 0.741 304 G HN 0.368 nan 8.290 nan 0.000 0.508 305 W N 0.419 121.736 121.300 0.027 0.000 2.570 305 W HA 0.673 5.348 4.660 0.025 0.000 0.337 305 W C 0.631 177.173 176.519 0.039 0.000 1.067 305 W CA -1.807 55.559 57.345 0.036 0.000 1.229 305 W CB 0.958 30.447 29.460 0.048 0.000 1.355 305 W HN 0.020 nan 8.180 nan 0.000 0.555 306 K N 1.884 122.436 120.400 0.252 0.000 2.126 306 K HA 0.270 4.607 4.320 0.028 0.000 0.257 306 K C 1.225 177.930 176.600 0.175 0.000 1.007 306 K CA -0.646 55.736 56.287 0.159 0.000 0.928 306 K CB 1.313 33.870 32.500 0.094 0.000 1.013 306 K HN 0.304 nan 8.250 nan 0.000 0.473 307 I N 1.208 121.868 120.570 0.151 0.000 2.264 307 I HA -0.234 3.952 4.170 0.028 0.000 0.248 307 I C 2.145 178.362 176.117 0.167 0.000 1.111 307 I CA 1.638 63.052 61.300 0.190 0.000 1.382 307 I CB -0.371 37.714 38.000 0.142 0.000 1.060 307 I HN 0.919 nan 8.210 nan 0.000 0.418 308 G N -0.092 108.771 108.800 0.104 0.000 2.498 308 G HA2 -0.199 3.778 3.960 0.028 0.000 0.219 308 G HA3 -0.199 3.778 3.960 0.028 0.000 0.219 308 G C 1.156 176.064 174.900 0.014 0.000 1.119 308 G CA 0.617 45.756 45.100 0.066 0.000 0.766 308 G HN 0.309 nan 8.290 nan 0.000 0.552 309 D N 0.112 120.505 120.400 -0.011 0.000 2.317 309 D HA 0.035 4.692 4.640 0.028 0.000 0.211 309 D C 1.261 177.428 176.300 -0.222 0.000 0.966 309 D CA 0.048 53.957 54.000 -0.152 0.000 0.876 309 D CB 0.119 40.762 40.800 -0.263 0.000 0.927 309 D HN 0.244 nan 8.370 nan 0.000 0.519 310 L N 1.476 122.647 121.223 -0.087 0.000 2.453 310 L HA 0.021 4.378 4.340 0.028 0.000 0.272 310 L C 1.266 178.083 176.870 -0.088 0.000 1.182 310 L CA 0.003 54.795 54.840 -0.080 0.000 0.858 310 L CB 0.818 42.914 42.059 0.062 0.000 1.120 310 L HN -0.194 nan 8.230 nan 0.000 0.474 311 D N 2.126 122.458 120.400 -0.114 0.000 2.338 311 D HA 0.197 4.854 4.640 0.028 0.000 0.208 311 D C -0.136 176.116 176.300 -0.081 0.000 0.997 311 D CA 0.652 54.598 54.000 -0.090 0.000 0.880 311 D CB 0.887 41.629 40.800 -0.097 0.000 0.980 311 D HN 0.140 nan 8.370 nan 0.000 0.509 312 L N 0.239 121.410 121.223 -0.087 0.000 2.506 312 L HA 0.397 4.754 4.340 0.028 0.000 0.257 312 L C -1.737 175.048 176.870 -0.141 0.000 0.964 312 L CA -0.713 54.066 54.840 -0.102 0.000 0.836 312 L CB 2.596 44.617 42.059 -0.063 0.000 1.384 312 L HN -0.341 nan 8.230 nan 0.000 0.410 313 V N 2.848 122.628 119.914 -0.223 0.000 2.760 313 V HA 0.581 4.718 4.120 0.028 0.000 0.309 313 V C -1.094 174.864 176.094 -0.226 0.000 1.077 313 V CA -0.680 61.423 62.300 -0.328 0.000 0.910 313 V CB 2.130 33.464 31.823 -0.816 0.000 1.008 313 V HN 0.651 nan 8.190 nan 0.000 0.424 314 E N 3.169 123.291 120.200 -0.129 0.000 2.102 314 E HA 0.635 5.002 4.350 0.028 0.000 0.263 314 E C -0.462 176.134 176.600 -0.007 0.000 0.894 314 E CA -0.304 56.070 56.400 -0.043 0.000 0.746 314 E CB 2.055 31.767 29.700 0.020 0.000 1.129 314 E HN 0.772 nan 8.360 nan 0.000 0.416 315 A N 2.462 125.294 122.820 0.020 0.000 2.273 315 A HA 0.636 4.973 4.320 0.028 0.000 0.315 315 A C 0.205 177.871 177.584 0.137 0.000 1.256 315 A CA -0.579 51.531 52.037 0.122 0.000 0.851 315 A CB 0.777 19.910 19.000 0.221 0.000 1.172 315 A HN 0.590 nan 8.150 nan 0.000 0.508 316 A N 2.849 125.752 122.820 0.138 0.000 2.548 316 A HA 0.337 4.674 4.320 0.028 0.000 0.247 316 A C 0.282 177.925 177.584 0.099 0.000 1.067 316 A CA 0.077 52.200 52.037 0.143 0.000 0.757 316 A CB -0.226 18.892 19.000 0.197 0.000 0.996 316 A HN 0.783 nan 8.150 nan 0.000 0.504 317 E N 2.850 123.099 120.200 0.081 0.000 2.028 317 E HA 0.305 4.672 4.350 0.028 0.000 0.275 317 E C 1.164 177.658 176.600 -0.176 0.000 1.171 317 E CA 0.172 56.601 56.400 0.048 0.000 1.186 317 E CB 0.454 30.265 29.700 0.186 0.000 1.256 317 E HN 0.760 nan 8.360 nan 0.000 0.474 318 A N 2.610 125.273 122.820 -0.263 0.000 1.902 318 A HA -0.043 4.293 4.320 0.028 0.000 0.217 318 A C 0.330 177.402 177.584 -0.852 0.000 1.181 318 A CA 1.118 52.803 52.037 -0.585 0.000 0.623 318 A CB 0.028 18.875 19.000 -0.256 0.000 0.818 318 A HN 0.434 nan 8.150 nan 0.000 0.443 319 F N -4.239 115.654 119.950 -0.094 0.000 2.615 319 F HA 0.537 5.082 4.527 0.030 0.000 0.312 319 F C 0.989 176.723 175.800 -0.111 0.000 1.119 319 F CA -0.526 57.436 58.000 -0.064 0.000 0.979 319 F CB 1.222 40.171 39.000 -0.085 0.000 1.266 319 F HN 0.054 nan 8.300 nan 0.000 0.444 320 A N 2.085 124.958 122.820 0.087 0.000 1.915 320 A HA -0.200 4.136 4.320 0.028 0.000 0.220 320 A C 2.302 179.711 177.584 -0.292 0.000 1.198 320 A CA 2.792 54.733 52.037 -0.160 0.000 0.647 320 A CB -1.138 17.907 19.000 0.075 0.000 0.825 320 A HN 1.035 nan 8.150 nan 0.000 0.456 321 A N -0.082 122.681 122.820 -0.095 0.000 1.873 321 A HA -0.273 4.064 4.320 0.028 0.000 0.218 321 A C 2.143 179.587 177.584 -0.233 0.000 1.193 321 A CA 2.544 54.496 52.037 -0.141 0.000 0.629 321 A CB -0.712 18.228 19.000 -0.100 0.000 0.826 321 A HN 0.790 nan 8.150 nan 0.000 0.447 322 Q N -0.444 119.255 119.800 -0.168 0.000 2.137 322 Q HA 0.314 4.671 4.340 0.028 0.000 0.198 322 Q C 1.861 177.700 176.000 -0.267 0.000 0.960 322 Q CA 1.794 57.464 55.803 -0.222 0.000 0.847 322 Q CB -0.968 27.715 28.738 -0.092 0.000 0.915 322 Q HN 0.472 nan 8.270 nan 0.000 0.448 323 A N 0.646 123.309 122.820 -0.262 0.000 1.902 323 A HA -0.162 4.174 4.320 0.028 0.000 0.217 323 A C 2.324 179.673 177.584 -0.392 0.000 1.181 323 A CA 1.392 53.258 52.037 -0.285 0.000 0.623 323 A CB -1.210 17.603 19.000 -0.311 0.000 0.818 323 A HN 0.594 nan 8.150 nan 0.000 0.443 324 C N -1.035 117.919 119.300 -0.576 0.000 2.413 324 C HA -0.019 4.458 4.460 0.028 0.000 0.276 324 C C 3.337 178.130 174.990 -0.328 0.000 1.236 324 C CA 0.921 59.702 59.018 -0.396 0.000 1.735 324 C CB -1.422 26.116 27.740 -0.337 0.000 2.031 324 C HN 0.713 nan 8.230 nan 0.000 0.474 325 A N 0.223 122.732 122.820 -0.519 0.000 1.892 325 A HA -0.148 4.189 4.320 0.028 0.000 0.218 325 A C 2.296 179.408 177.584 -0.788 0.000 1.188 325 A CA 2.412 53.843 52.037 -1.010 0.000 0.631 325 A CB -0.889 17.169 19.000 -1.570 0.000 0.822 325 A HN 0.378 nan 8.150 nan 0.000 0.447 326 V N 0.967 120.600 119.914 -0.469 0.000 2.255 326 V HA -0.308 3.829 4.120 0.028 0.000 0.247 326 V C 2.379 178.350 176.094 -0.205 0.000 1.051 326 V CA 2.302 64.441 62.300 -0.268 0.000 1.018 326 V CB -1.038 30.739 31.823 -0.076 0.000 0.641 326 V HN 0.579 nan 8.190 nan 0.000 0.445 327 N N 0.227 118.899 118.700 -0.047 0.000 2.069 327 N HA -0.160 4.597 4.740 0.028 0.000 0.191 327 N C 1.788 177.262 175.510 -0.060 0.000 1.031 327 N CA 1.396 54.490 53.050 0.074 0.000 0.852 327 N CB -0.379 38.264 38.487 0.260 0.000 1.018 327 N HN 0.518 nan 8.380 nan 0.000 0.423 328 K N 0.607 120.978 120.400 -0.048 0.000 2.044 328 K HA -0.162 4.175 4.320 0.028 0.000 0.210 328 K C 1.584 178.208 176.600 0.039 0.000 1.049 328 K CA 1.235 57.543 56.287 0.035 0.000 0.927 328 K CB -0.224 32.355 32.500 0.131 0.000 0.713 328 K HN 0.263 nan 8.250 nan 0.000 0.443 329 D N 1.094 121.503 120.400 0.016 0.000 2.097 329 D HA -0.115 4.541 4.640 0.028 0.000 0.197 329 D C 2.005 178.232 176.300 -0.122 0.000 0.984 329 D CA 1.012 55.050 54.000 0.064 0.000 0.826 329 D CB 0.091 40.981 40.800 0.150 0.000 0.973 329 D HN 0.108 nan 8.370 nan 0.000 0.460 330 L N -0.267 120.748 121.223 -0.346 0.000 2.109 330 L HA 0.036 4.393 4.340 0.028 0.000 0.207 330 L C 1.961 178.581 176.870 -0.417 0.000 1.086 330 L CA 1.008 55.514 54.840 -0.557 0.000 0.760 330 L CB -0.366 40.933 42.059 -1.266 0.000 0.910 330 L HN 0.298 nan 8.230 nan 0.000 0.437 331 G N -0.786 107.811 108.800 -0.338 0.000 2.143 331 G HA2 -0.253 3.724 3.960 0.028 0.000 0.249 331 G HA3 -0.253 3.724 3.960 0.028 0.000 0.249 331 G C -0.100 174.831 174.900 0.052 0.000 0.981 331 G CA 0.130 45.177 45.100 -0.088 0.000 0.665 331 G HN 0.345 nan 8.290 nan 0.000 0.528 332 W N 0.754 122.082 121.300 0.046 0.000 2.137 332 W HA 0.601 5.279 4.660 0.030 0.000 0.344 332 W C 0.099 176.643 176.519 0.041 0.000 1.286 332 W CA -2.282 55.089 57.345 0.042 0.000 1.240 332 W CB 0.244 29.732 29.460 0.047 0.000 1.141 332 W HN 0.095 nan 8.180 nan 0.000 0.579 333 D N 3.183 123.765 120.400 0.303 0.000 2.451 333 D HA -0.008 4.649 4.640 0.028 0.000 0.254 333 D C -1.308 175.075 176.300 0.140 0.000 1.204 333 D CA -1.306 52.796 54.000 0.170 0.000 0.896 333 D CB 1.082 41.937 40.800 0.092 0.000 1.136 333 D HN 0.101 nan 8.370 nan 0.000 0.499 334 P HA -0.103 nan 4.420 nan 0.000 0.225 334 P C 1.190 178.515 177.300 0.042 0.000 1.148 334 P CA 0.734 63.913 63.100 0.131 0.000 0.779 334 P CB 0.063 31.858 31.700 0.158 0.000 0.780 335 S N -0.251 115.466 115.700 0.027 0.000 2.515 335 S HA -0.071 4.416 4.470 0.028 0.000 0.231 335 S C 1.526 176.107 174.600 -0.033 0.000 0.987 335 S CA 0.465 58.663 58.200 -0.003 0.000 0.936 335 S CB -1.331 61.871 63.200 0.002 0.000 0.766 335 S HN 0.357 nan 8.310 nan 0.000 0.528 336 I N -1.396 119.142 120.570 -0.055 0.000 3.941 336 I HA 0.496 4.683 4.170 0.028 0.000 0.335 336 I C -0.718 175.300 176.117 -0.165 0.000 1.402 336 I CA -0.544 60.698 61.300 -0.097 0.000 1.112 336 I CB 0.650 38.593 38.000 -0.095 0.000 1.043 336 I HN -0.026 nan 8.210 nan 0.000 0.395 337 V N 2.729 122.549 119.914 -0.157 0.000 2.417 337 V HA 0.368 4.505 4.120 0.028 0.000 0.291 337 V C -0.146 175.897 176.094 -0.085 0.000 1.024 337 V CA -0.660 61.520 62.300 -0.201 0.000 0.861 337 V CB 0.967 32.649 31.823 -0.235 0.000 0.985 337 V HN 0.508 nan 8.190 nan 0.000 0.436 338 N N 2.122 120.783 118.700 -0.066 0.000 2.705 338 N HA -0.158 4.599 4.740 0.028 0.000 0.255 338 N C 1.052 176.548 175.510 -0.024 0.000 1.008 338 N CA 1.058 54.101 53.050 -0.013 0.000 0.742 338 N CB -0.910 37.587 38.487 0.016 0.000 0.906 338 N HN 0.933 nan 8.380 nan 0.000 0.541 339 V N -2.910 116.984 119.914 -0.033 0.000 2.720 339 V HA -0.130 4.007 4.120 0.028 0.000 0.256 339 V C 1.311 177.383 176.094 -0.037 0.000 1.082 339 V CA 1.650 63.925 62.300 -0.042 0.000 1.101 339 V CB -0.007 31.787 31.823 -0.048 0.000 0.693 339 V HN 0.317 nan 8.190 nan 0.000 0.479 340 N N 1.249 119.950 118.700 0.002 0.000 2.238 340 N HA 0.431 5.188 4.740 0.028 0.000 0.222 340 N C 0.806 176.405 175.510 0.148 0.000 1.133 340 N CA 0.946 54.005 53.050 0.015 0.000 0.854 340 N CB 0.860 39.321 38.487 -0.043 0.000 1.041 340 N HN 0.863 nan 8.380 nan 0.000 0.510 341 G N -0.970 107.873 108.800 0.072 0.000 2.710 341 G HA2 0.149 4.126 3.960 0.028 0.000 0.668 341 G HA3 0.149 4.126 3.960 0.028 0.000 0.668 341 G C -0.225 174.724 174.900 0.081 0.000 1.320 341 G CA -0.567 44.568 45.100 0.058 0.000 0.860 341 G HN 0.511 nan 8.290 nan 0.000 0.538 342 G N -2.576 106.259 108.800 0.058 0.000 2.911 342 G HA2 0.808 4.785 3.960 0.028 0.000 0.299 342 G HA3 0.808 4.785 3.960 0.028 0.000 0.299 342 G C 1.148 176.102 174.900 0.090 0.000 1.283 342 G CA 1.155 46.306 45.100 0.085 0.000 0.805 342 G HN 2.071 nan 8.290 nan 0.000 0.548 343 A N -0.624 122.264 122.820 0.113 0.000 2.024 343 A HA 0.016 4.352 4.320 0.028 0.000 0.220 343 A C 2.303 179.966 177.584 0.132 0.000 1.164 343 A CA 1.667 53.784 52.037 0.133 0.000 0.643 343 A CB -0.639 18.444 19.000 0.138 0.000 0.806 343 A HN 0.515 nan 8.150 nan 0.000 0.451 344 I N -0.770 119.858 120.570 0.096 0.000 2.264 344 I HA -0.303 3.884 4.170 0.028 0.000 0.248 344 I C 2.779 178.935 176.117 0.065 0.000 1.111 344 I CA 1.251 62.608 61.300 0.095 0.000 1.382 344 I CB -0.171 37.887 38.000 0.098 0.000 1.060 344 I HN 0.402 nan 8.210 nan 0.000 0.418 345 A N 0.249 123.091 122.820 0.037 0.000 1.920 345 A HA 0.125 4.462 4.320 0.028 0.000 0.209 345 A C 2.150 179.762 177.584 0.046 0.000 1.229 345 A CA 0.498 52.512 52.037 -0.038 0.000 0.671 345 A CB -0.366 18.624 19.000 -0.017 0.000 0.886 345 A HN 0.279 nan 8.150 nan 0.000 0.461 346 I N -0.877 119.763 120.570 0.117 0.000 2.584 346 I HA 0.240 4.427 4.170 0.028 0.000 0.255 346 I C 1.298 177.557 176.117 0.236 0.000 1.145 346 I CA 0.990 62.349 61.300 0.099 0.000 1.462 346 I CB -0.144 37.833 38.000 -0.039 0.000 1.102 346 I HN 0.511 nan 8.210 nan 0.000 0.433 347 G N 0.171 109.156 108.800 0.309 0.000 2.479 347 G HA2 -0.164 3.813 3.960 0.028 0.000 0.686 347 G HA3 -0.164 3.813 3.960 0.028 0.000 0.686 347 G C -0.888 174.079 174.900 0.110 0.000 1.295 347 G CA -0.735 44.438 45.100 0.121 0.000 0.922 347 G HN 0.338 nan 8.290 nan 0.000 0.582 348 H N 0.637 119.640 119.070 -0.112 0.000 2.696 348 H HA 0.506 5.081 4.556 0.031 0.000 0.221 348 H C -2.576 172.699 175.328 -0.087 0.000 1.399 348 H CA -0.882 55.116 56.048 -0.084 0.000 1.408 348 H CB 1.363 31.068 29.762 -0.094 0.000 1.853 348 H HN 0.443 nan 8.280 nan 0.000 0.546 349 P HA 0.087 nan 4.420 nan 0.000 0.277 349 P C 1.261 178.433 177.300 -0.215 0.000 1.354 349 P CA 0.000 63.014 63.100 -0.143 0.000 0.891 349 P CB 0.315 31.958 31.700 -0.094 0.000 1.058 350 I N 2.438 122.901 120.570 -0.179 0.000 2.094 350 I HA -0.352 3.835 4.170 0.028 0.000 0.236 350 I C 2.503 178.524 176.117 -0.160 0.000 1.016 350 I CA 2.333 63.526 61.300 -0.178 0.000 1.294 350 I CB -1.628 36.334 38.000 -0.062 0.000 1.006 350 I HN 0.353 nan 8.210 nan 0.000 0.397 351 G N -0.169 108.569 108.800 -0.102 0.000 2.462 351 G HA2 -0.146 3.831 3.960 0.028 0.000 0.220 351 G HA3 -0.146 3.831 3.960 0.028 0.000 0.220 351 G C 1.678 176.517 174.900 -0.101 0.000 1.121 351 G CA 0.997 46.046 45.100 -0.084 0.000 0.758 351 G HN 0.601 nan 8.290 nan 0.000 0.559 352 A N -0.019 122.727 122.820 -0.123 0.000 2.044 352 A HA 0.340 4.677 4.320 0.028 0.000 0.213 352 A C 2.550 180.059 177.584 -0.124 0.000 1.169 352 A CA 1.408 53.377 52.037 -0.114 0.000 0.724 352 A CB -0.194 18.741 19.000 -0.108 0.000 0.840 352 A HN 0.218 nan 8.150 nan 0.000 0.463 353 S N 0.217 115.800 115.700 -0.196 0.000 2.392 353 S HA -0.163 4.324 4.470 0.028 0.000 0.232 353 S C 1.995 176.540 174.600 -0.091 0.000 1.041 353 S CA 1.500 59.567 58.200 -0.221 0.000 1.026 353 S CB -0.518 62.351 63.200 -0.551 0.000 0.845 353 S HN 0.764 nan 8.310 nan 0.000 0.465 354 G N 0.654 109.415 108.800 -0.065 0.000 2.422 354 G HA2 0.040 4.017 3.960 0.028 0.000 0.218 354 G HA3 0.040 4.017 3.960 0.028 0.000 0.218 354 G C 1.455 176.351 174.900 -0.008 0.000 1.140 354 G CA 0.786 45.879 45.100 -0.011 0.000 0.775 354 G HN 0.586 nan 8.290 nan 0.000 0.545 355 A N 0.214 123.016 122.820 -0.030 0.000 2.016 355 A HA 0.155 4.492 4.320 0.028 0.000 0.217 355 A C 2.342 179.928 177.584 0.002 0.000 1.162 355 A CA 1.303 53.328 52.037 -0.020 0.000 0.662 355 A CB -0.299 18.677 19.000 -0.040 0.000 0.812 355 A HN 0.211 nan 8.150 nan 0.000 0.450 356 R N 1.006 121.499 120.500 -0.011 0.000 2.073 356 R HA -0.125 4.232 4.340 0.028 0.000 0.234 356 R C 1.998 178.320 176.300 0.037 0.000 1.134 356 R CA 2.042 58.143 56.100 0.002 0.000 0.952 356 R CB -0.731 29.549 30.300 -0.032 0.000 0.850 356 R HN 0.742 nan 8.270 nan 0.000 0.433 357 I N -1.016 119.578 120.570 0.039 0.000 2.546 357 I HA -0.139 4.048 4.170 0.028 0.000 0.255 357 I C 2.110 178.267 176.117 0.067 0.000 1.163 357 I CA 0.842 62.181 61.300 0.065 0.000 1.457 357 I CB -0.378 37.666 38.000 0.072 0.000 1.092 357 I HN 0.021 nan 8.210 nan 0.000 0.434 358 L N 2.112 123.367 121.223 0.052 0.000 2.056 358 L HA -0.136 4.221 4.340 0.028 0.000 0.207 358 L C 2.258 179.166 176.870 0.064 0.000 1.078 358 L CA 1.782 56.649 54.840 0.046 0.000 0.749 358 L CB -1.256 40.817 42.059 0.024 0.000 0.901 358 L HN 0.271 nan 8.230 nan 0.000 0.433 359 N N -0.874 117.886 118.700 0.100 0.000 2.018 359 N HA -0.209 4.547 4.740 0.028 0.000 0.196 359 N C 1.588 177.267 175.510 0.283 0.000 1.043 359 N CA 2.399 55.574 53.050 0.207 0.000 0.856 359 N CB -0.275 38.344 38.487 0.220 0.000 1.042 359 N HN 0.438 nan 8.380 nan 0.000 0.423 360 T N 2.281 116.969 114.554 0.223 0.000 2.699 360 T HA -0.174 4.192 4.350 0.028 0.000 0.268 360 T C 2.008 176.814 174.700 0.178 0.000 1.036 360 T CA 0.938 63.183 62.100 0.243 0.000 1.147 360 T CB -0.420 68.578 68.868 0.217 0.000 0.862 360 T HN 0.155 nan 8.240 nan 0.000 0.446 361 L N 0.757 122.045 121.223 0.109 0.000 2.017 361 L HA 0.014 4.371 4.340 0.028 0.000 0.208 361 L C 2.214 179.100 176.870 0.028 0.000 1.073 361 L CA 1.606 56.480 54.840 0.056 0.000 0.745 361 L CB -0.612 41.469 42.059 0.036 0.000 0.894 361 L HN 0.234 nan 8.230 nan 0.000 0.432 362 L N -1.627 119.586 121.223 -0.016 0.000 2.046 362 L HA -0.214 4.143 4.340 0.028 0.000 0.208 362 L C 2.361 179.106 176.870 -0.208 0.000 1.077 362 L CA 1.380 56.124 54.840 -0.160 0.000 0.747 362 L CB -0.615 41.264 42.059 -0.301 0.000 0.896 362 L HN 0.206 nan 8.230 nan 0.000 0.432 363 F N -0.139 119.831 119.950 0.034 0.000 2.293 363 F HA -0.118 4.408 4.527 -0.002 0.000 0.297 363 F C 2.573 178.380 175.800 0.013 0.000 1.089 363 F CA 0.984 59.002 58.000 0.028 0.000 1.377 363 F CB -0.219 38.807 39.000 0.045 0.000 1.051 363 F HN 0.039 nan 8.300 nan 0.000 0.511 364 E N 0.418 120.714 120.200 0.160 0.000 2.107 364 E HA -0.171 4.196 4.350 0.028 0.000 0.191 364 E C 2.140 178.757 176.600 0.028 0.000 0.982 364 E CA 1.359 57.802 56.400 0.071 0.000 0.809 364 E CB -0.273 29.455 29.700 0.046 0.000 0.756 364 E HN 0.327 nan 8.360 nan 0.000 0.459 365 M N 0.057 119.662 119.600 0.010 0.000 2.117 365 M HA -0.161 4.336 4.480 0.028 0.000 0.262 365 M C 2.355 178.647 176.300 -0.014 0.000 1.065 365 M CA 1.715 57.008 55.300 -0.013 0.000 1.114 365 M CB -0.206 32.380 32.600 -0.023 0.000 1.361 365 M HN 0.015 nan 8.290 nan 0.000 0.408 366 K N 0.541 120.931 120.400 -0.016 0.000 2.025 366 K HA -0.206 4.130 4.320 0.028 0.000 0.207 366 K C 2.136 178.748 176.600 0.019 0.000 1.049 366 K CA 1.451 57.733 56.287 -0.007 0.000 0.933 366 K CB -0.144 32.344 32.500 -0.019 0.000 0.714 366 K HN 0.207 nan 8.250 nan 0.000 0.438 367 R N 1.144 121.668 120.500 0.041 0.000 2.081 367 R HA -0.136 4.221 4.340 0.028 0.000 0.235 367 R C 2.000 178.305 176.300 0.008 0.000 1.131 367 R CA 1.872 57.992 56.100 0.033 0.000 0.960 367 R CB -0.153 30.172 30.300 0.042 0.000 0.856 367 R HN 0.289 nan 8.270 nan 0.000 0.436 368 R N -1.041 119.458 120.500 -0.001 0.000 2.334 368 R HA 0.225 4.582 4.340 0.028 0.000 0.216 368 R C 0.799 177.090 176.300 -0.015 0.000 0.905 368 R CA 0.558 56.651 56.100 -0.012 0.000 1.064 368 R CB 0.240 30.528 30.300 -0.020 0.000 1.046 368 R HN 0.288 nan 8.270 nan 0.000 0.508 369 G N 0.667 109.459 108.800 -0.013 0.000 2.198 369 G HA2 -0.337 3.640 3.960 0.028 0.000 0.260 369 G HA3 -0.337 3.640 3.960 0.028 0.000 0.260 369 G C 0.261 175.145 174.900 -0.027 0.000 1.025 369 G CA 0.116 45.206 45.100 -0.017 0.000 0.769 369 G HN 0.699 nan 8.290 nan 0.000 0.507 370 A N -0.453 122.349 122.820 -0.030 0.000 2.488 370 A HA 0.639 4.975 4.320 0.028 0.000 0.249 370 A C 1.401 178.958 177.584 -0.045 0.000 1.083 370 A CA 0.748 52.759 52.037 -0.042 0.000 0.768 370 A CB 0.241 19.216 19.000 -0.042 0.000 1.017 370 A HN 0.538 nan 8.150 nan 0.000 0.496 371 R N 1.270 121.729 120.500 -0.068 0.000 2.112 371 R HA 0.054 4.411 4.340 0.028 0.000 0.216 371 R C -0.134 176.114 176.300 -0.087 0.000 1.080 371 R CA 0.849 56.907 56.100 -0.071 0.000 0.996 371 R CB 0.040 30.283 30.300 -0.094 0.000 0.902 371 R HN 0.613 nan 8.270 nan 0.000 0.449 372 K N 0.866 121.167 120.400 -0.165 0.000 2.502 372 K HA 0.379 4.716 4.320 0.028 0.000 0.254 372 K C -0.690 175.863 176.600 -0.077 0.000 0.947 372 K CA -0.372 55.762 56.287 -0.254 0.000 0.834 372 K CB 2.290 34.311 32.500 -0.798 0.000 1.112 372 K HN 0.092 nan 8.250 nan 0.000 0.427 373 G N 2.195 111.063 108.800 0.112 0.000 2.537 373 G HA2 0.754 4.731 3.960 0.028 0.000 0.308 373 G HA3 0.754 4.731 3.960 0.028 0.000 0.308 373 G C -1.674 173.349 174.900 0.205 0.000 1.237 373 G CA -0.657 44.508 45.100 0.109 0.000 0.968 373 G HN 0.492 nan 8.290 nan 0.000 0.481 374 L N 0.339 121.631 121.223 0.115 0.000 2.445 374 L HA 0.854 5.211 4.340 0.028 0.000 0.262 374 L C -0.492 176.419 176.870 0.068 0.000 0.974 374 L CA -0.863 54.061 54.840 0.139 0.000 0.822 374 L CB 2.100 44.285 42.059 0.209 0.000 1.339 374 L HN 0.806 nan 8.230 nan 0.000 0.409 375 A N 2.493 125.371 122.820 0.097 0.000 2.365 375 A HA 0.835 5.172 4.320 0.028 0.000 0.318 375 A C -0.729 176.931 177.584 0.127 0.000 1.091 375 A CA -0.423 51.665 52.037 0.086 0.000 0.763 375 A CB 1.949 20.994 19.000 0.075 0.000 1.248 375 A HN 0.656 nan 8.150 nan 0.000 0.442 376 T N 1.074 115.710 114.554 0.136 0.000 2.923 376 T HA 0.641 5.008 4.350 0.028 0.000 0.311 376 T C -1.776 173.012 174.700 0.147 0.000 1.183 376 T CA -0.287 61.910 62.100 0.162 0.000 1.020 376 T CB 0.574 69.575 68.868 0.222 0.000 1.165 376 T HN 0.594 nan 8.240 nan 0.000 0.482 377 L N 2.979 124.285 121.223 0.139 0.000 2.434 377 L HA 0.686 5.043 4.340 0.028 0.000 0.260 377 L C 0.351 177.295 176.870 0.124 0.000 0.983 377 L CA -0.883 54.039 54.840 0.136 0.000 0.820 377 L CB 1.667 43.808 42.059 0.137 0.000 1.361 377 L HN 0.956 nan 8.230 nan 0.000 0.410 378 C N 0.710 120.080 119.300 0.117 0.000 2.520 378 C HA 0.829 5.306 4.460 0.028 0.000 0.376 378 C C 0.045 175.106 174.990 0.118 0.000 1.268 378 C CA -0.837 58.243 59.018 0.103 0.000 2.414 378 C CB -0.118 27.674 27.740 0.088 0.000 2.521 378 C HN 0.637 nan 8.230 nan 0.000 0.618 379 I N 1.932 122.567 120.570 0.109 0.000 2.569 379 I HA 0.456 4.642 4.170 0.028 0.000 0.290 379 I C 0.940 177.123 176.117 0.110 0.000 1.088 379 I CA -0.314 61.051 61.300 0.110 0.000 1.047 379 I CB 1.512 39.573 38.000 0.102 0.000 1.237 379 I HN 1.060 nan 8.210 nan 0.000 0.421 380 G N 2.828 111.693 108.800 0.109 0.000 2.474 380 G HA2 0.339 4.316 3.960 0.028 0.000 0.233 380 G HA3 0.339 4.316 3.960 0.028 0.000 0.233 380 G C 0.999 175.977 174.900 0.130 0.000 1.278 380 G CA 0.683 45.848 45.100 0.109 0.000 0.861 380 G HN 1.265 nan 8.290 nan 0.000 0.567 381 G N -0.103 108.802 108.800 0.175 0.000 2.176 381 G HA2 0.260 4.236 3.960 0.028 0.000 0.253 381 G HA3 0.260 4.236 3.960 0.028 0.000 0.253 381 G C 1.165 176.181 174.900 0.193 0.000 0.979 381 G CA 0.851 46.114 45.100 0.271 0.000 0.641 381 G HN 2.808 nan 8.290 nan 0.000 0.530 382 G N -1.036 107.845 108.800 0.137 0.000 2.851 382 G HA2 0.167 4.144 3.960 0.028 0.000 0.272 382 G HA3 0.167 4.144 3.960 0.028 0.000 0.272 382 G C -0.214 174.732 174.900 0.078 0.000 1.100 382 G CA 0.773 45.929 45.100 0.093 0.000 1.197 382 G HN 1.265 nan 8.290 nan 0.000 0.561 383 M N -0.659 118.991 119.600 0.083 0.000 2.683 383 M HA 0.717 5.214 4.480 0.028 0.000 0.274 383 M C 0.284 176.633 176.300 0.081 0.000 1.272 383 M CA -0.283 55.063 55.300 0.078 0.000 0.833 383 M CB 2.509 35.163 32.600 0.089 0.000 1.708 383 M HN 0.824 nan 8.290 nan 0.000 0.463 384 G N 0.176 109.025 108.800 0.081 0.000 2.619 384 G HA2 0.745 4.722 3.960 0.028 0.000 0.296 384 G HA3 0.745 4.722 3.960 0.028 0.000 0.296 384 G C -2.289 172.678 174.900 0.111 0.000 1.334 384 G CA -0.648 44.507 45.100 0.091 0.000 0.934 384 G HN 0.593 nan 8.290 nan 0.000 0.476 385 V N -0.364 119.629 119.914 0.131 0.000 2.925 385 V HA 0.935 5.071 4.120 0.028 0.000 0.311 385 V C -0.778 175.418 176.094 0.169 0.000 1.104 385 V CA -0.028 62.377 62.300 0.174 0.000 0.954 385 V CB 1.796 33.733 31.823 0.192 0.000 1.022 385 V HN 1.880 nan 8.190 nan 0.000 0.427 386 A N 6.635 129.572 122.820 0.194 0.000 2.574 386 A HA 0.911 5.248 4.320 0.028 0.000 0.297 386 A C -1.190 176.517 177.584 0.205 0.000 1.062 386 A CA -0.510 51.634 52.037 0.178 0.000 0.686 386 A CB 2.049 21.142 19.000 0.155 0.000 1.285 386 A HN 1.397 nan 8.150 nan 0.000 0.403 387 M N 1.669 121.375 119.600 0.177 0.000 2.386 387 M HA 0.555 5.052 4.480 0.028 0.000 0.293 387 M C -1.818 174.560 176.300 0.130 0.000 1.120 387 M CA -0.294 55.111 55.300 0.175 0.000 0.909 387 M CB 1.624 34.318 32.600 0.157 0.000 1.661 387 M HN 0.709 nan 8.290 nan 0.000 0.452 388 C N 5.208 124.555 119.300 0.078 0.000 2.330 388 C HA 0.695 5.172 4.460 0.028 0.000 0.344 388 C C -0.326 174.708 174.990 0.073 0.000 1.273 388 C CA -0.741 58.311 59.018 0.056 0.000 1.879 388 C CB 0.222 27.813 27.740 -0.248 0.000 2.376 388 C HN 0.614 nan 8.230 nan 0.000 0.534 389 I N 2.945 123.645 120.570 0.217 0.000 2.498 389 I HA 0.450 4.636 4.170 0.028 0.000 0.290 389 I C -0.121 176.185 176.117 0.316 0.000 1.032 389 I CA -0.181 61.229 61.300 0.184 0.000 1.073 389 I CB 1.563 39.630 38.000 0.111 0.000 1.251 389 I HN 0.742 nan 8.210 nan 0.000 0.426 390 E N 3.852 124.213 120.200 0.270 0.000 2.199 390 E HA 0.448 4.815 4.350 0.028 0.000 0.269 390 E C -0.340 176.329 176.600 0.114 0.000 0.899 390 E CA -0.506 56.047 56.400 0.255 0.000 0.772 390 E CB 1.643 31.564 29.700 0.368 0.000 1.155 390 E HN 0.673 nan 8.360 nan 0.000 0.408 391 S N 3.623 119.362 115.700 0.065 0.000 2.568 391 S HA 0.214 4.701 4.470 0.028 0.000 0.282 391 S C 0.246 174.865 174.600 0.032 0.000 1.338 391 S CA -0.536 57.680 58.200 0.027 0.000 1.045 391 S CB 0.603 63.805 63.200 0.004 0.000 0.873 391 S HN 0.510 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.234 121.223 0.018 0.000 2.949 392 L HA 0.000 4.357 4.340 0.028 0.000 0.249 392 L CA 0.000 54.852 54.840 0.019 0.000 0.813 392 L CB 0.000 42.069 42.059 0.016 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502