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 1qfl_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 EANEAFAAQA 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 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.212 58.200 0.020 0.000 1.107 4 S CB 0.000 63.214 63.200 0.023 0.000 0.593 5 I N 3.661 124.241 120.570 0.018 0.000 2.339 5 I HA 0.555 4.747 4.170 0.036 0.000 0.290 5 I C 0.125 176.247 176.117 0.008 0.000 0.994 5 I CA -0.739 60.568 61.300 0.011 0.000 1.191 5 I CB 0.441 38.444 38.000 0.006 0.000 1.343 5 I HN 0.504 nan 8.210 nan 0.000 0.458 6 V N 4.235 124.151 119.914 0.003 0.000 3.019 6 V HA 0.654 4.796 4.120 0.036 0.000 0.317 6 V C -0.116 175.971 176.094 -0.012 0.000 1.094 6 V CA -0.959 61.340 62.300 -0.001 0.000 1.000 6 V CB 2.436 34.259 31.823 -0.001 0.000 1.060 6 V HN 0.450 nan 8.190 nan 0.000 0.443 7 I N 2.453 123.011 120.570 -0.020 0.000 2.291 7 I HA 0.476 4.668 4.170 0.036 0.000 0.290 7 I C 1.391 177.486 176.117 -0.037 0.000 1.050 7 I CA -0.045 61.235 61.300 -0.033 0.000 1.245 7 I CB 1.396 39.368 38.000 -0.048 0.000 1.405 7 I HN 0.895 nan 8.210 nan 0.000 0.478 8 A N 4.799 127.604 122.820 -0.025 0.000 1.929 8 A HA 0.029 4.371 4.320 0.036 0.000 0.216 8 A C 0.967 178.538 177.584 -0.022 0.000 1.176 8 A CA 1.437 53.464 52.037 -0.018 0.000 0.628 8 A CB -0.105 18.892 19.000 -0.005 0.000 0.816 8 A HN 0.712 nan 8.150 nan 0.000 0.444 9 S N -3.932 111.756 115.700 -0.020 0.000 2.615 9 S HA 0.733 5.225 4.470 0.036 0.000 0.268 9 S C -0.731 173.879 174.600 0.016 0.000 1.146 9 S CA -0.201 57.999 58.200 -0.000 0.000 0.818 9 S CB 1.002 64.232 63.200 0.050 0.000 1.111 9 S HN 1.733 nan 8.310 nan 0.000 0.465 10 A N 0.049 122.925 122.820 0.093 0.000 2.609 10 A HA 1.061 5.403 4.320 0.036 0.000 0.291 10 A C -0.763 177.011 177.584 0.317 0.000 1.096 10 A CA -0.499 51.629 52.037 0.151 0.000 0.684 10 A CB 0.941 19.999 19.000 0.097 0.000 1.282 10 A HN 2.449 nan 8.150 nan 0.000 0.412 11 A N 0.301 123.249 122.820 0.213 0.000 2.608 11 A HA 0.876 5.217 4.320 0.036 0.000 0.292 11 A C -0.727 176.918 177.584 0.102 0.000 1.066 11 A CA -0.164 51.973 52.037 0.166 0.000 0.676 11 A CB 1.213 20.271 19.000 0.097 0.000 1.277 11 A HN 1.862 nan 8.150 nan 0.000 0.413 12 R N -0.516 120.026 120.500 0.069 0.000 2.799 12 R HA 0.836 5.198 4.340 0.036 0.000 0.270 12 R C -0.410 175.910 176.300 0.034 0.000 1.010 12 R CA -0.109 56.016 56.100 0.043 0.000 0.916 12 R CB 1.291 31.616 30.300 0.042 0.000 1.228 12 R HN 0.888 nan 8.270 nan 0.000 0.469 13 T N -1.227 113.341 114.554 0.022 0.000 2.902 13 T HA 0.643 5.015 4.350 0.036 0.000 0.280 13 T C 0.685 175.437 174.700 0.087 0.000 0.992 13 T CA -0.535 61.600 62.100 0.059 0.000 1.015 13 T CB 1.308 70.161 68.868 -0.024 0.000 1.044 13 T HN 0.776 nan 8.240 nan 0.000 0.520 14 A N 1.081 123.993 122.820 0.153 0.000 2.466 14 A HA 0.495 4.836 4.320 0.036 0.000 0.238 14 A C 0.284 177.972 177.584 0.174 0.000 1.074 14 A CA -0.640 51.464 52.037 0.112 0.000 0.774 14 A CB -0.198 18.882 19.000 0.133 0.000 1.015 14 A HN 0.834 nan 8.150 nan 0.000 0.498 15 V N 2.092 122.047 119.914 0.069 0.000 2.406 15 V HA 0.471 4.613 4.120 0.036 0.000 0.272 15 V C 1.134 177.228 176.094 -0.000 0.000 1.043 15 V CA 0.128 62.468 62.300 0.068 0.000 0.915 15 V CB 0.778 32.606 31.823 0.008 0.000 0.988 15 V HN 1.089 nan 8.190 nan 0.000 0.466 16 G N 3.428 112.222 108.800 -0.009 0.000 2.420 16 G HA2 0.411 4.392 3.960 0.036 0.000 0.284 16 G HA3 0.411 4.392 3.960 0.036 0.000 0.284 16 G C 0.045 174.878 174.900 -0.112 0.000 1.177 16 G CA -0.262 44.697 45.100 -0.234 0.000 0.841 16 G HN 0.643 nan 8.290 nan 0.000 0.527 17 S N 0.274 115.909 115.700 -0.108 0.000 2.592 17 S HA 0.241 4.732 4.470 0.036 0.000 0.271 17 S C -0.003 174.607 174.600 0.016 0.000 1.326 17 S CA -0.426 57.743 58.200 -0.052 0.000 1.024 17 S CB 0.657 63.897 63.200 0.067 0.000 0.921 17 S HN 0.412 nan 8.310 nan 0.000 0.527 18 F N 3.848 123.716 119.950 -0.137 0.000 2.612 18 F HA -0.029 4.519 4.527 0.034 0.000 0.389 18 F C 1.163 176.943 175.800 -0.034 0.000 1.055 18 F CA -0.074 57.880 58.000 -0.076 0.000 1.232 18 F CB -0.620 38.343 39.000 -0.061 0.000 1.044 18 F HN 0.650 nan 8.300 nan 0.000 0.560 19 N N 2.551 121.010 118.700 -0.402 0.000 2.721 19 N HA -0.208 4.554 4.740 0.036 0.000 0.249 19 N C 0.340 175.763 175.510 -0.145 0.000 1.072 19 N CA 0.921 53.773 53.050 -0.330 0.000 0.710 19 N CB -1.413 36.797 38.487 -0.461 0.000 0.993 19 N HN 0.801 nan 8.380 nan 0.000 0.547 20 G N -0.310 108.432 108.800 -0.097 0.000 3.410 20 G HA2 0.600 4.582 3.960 0.036 0.000 0.189 20 G HA3 0.600 4.582 3.960 0.036 0.000 0.189 20 G C 1.066 175.893 174.900 -0.122 0.000 1.404 20 G CA 0.377 45.422 45.100 -0.092 0.000 0.898 20 G HN 0.272 nan 8.290 nan 0.000 0.650 21 A N -0.630 122.047 122.820 -0.237 0.000 1.978 21 A HA 0.102 4.444 4.320 0.036 0.000 0.220 21 A C 1.377 178.878 177.584 -0.139 0.000 1.170 21 A CA 1.440 53.300 52.037 -0.294 0.000 0.636 21 A CB -0.469 18.198 19.000 -0.555 0.000 0.810 21 A HN 0.338 nan 8.150 nan 0.000 0.448 22 F N -0.979 118.953 119.950 -0.030 0.000 2.772 22 F HA 0.512 5.064 4.527 0.040 0.000 0.302 22 F C 1.879 177.636 175.800 -0.071 0.000 1.136 22 F CA -0.915 57.047 58.000 -0.063 0.000 1.322 22 F CB -0.934 37.983 39.000 -0.138 0.000 0.967 22 F HN 0.208 nan 8.300 nan 0.000 0.513 23 A N 0.482 123.348 122.820 0.076 0.000 1.958 23 A HA -0.229 4.113 4.320 0.036 0.000 0.221 23 A C 1.807 179.390 177.584 -0.002 0.000 1.178 23 A CA 2.008 54.038 52.037 -0.011 0.000 0.642 23 A CB -0.347 18.618 19.000 -0.058 0.000 0.816 23 A HN 0.378 nan 8.150 nan 0.000 0.453 24 N N -0.689 118.030 118.700 0.032 0.000 2.351 24 N HA 0.097 4.859 4.740 0.036 0.000 0.254 24 N C -0.977 174.544 175.510 0.018 0.000 1.241 24 N CA 0.119 53.180 53.050 0.018 0.000 0.883 24 N CB 0.835 39.334 38.487 0.020 0.000 1.202 24 N HN 0.208 nan 8.380 nan 0.000 0.512 25 T N 2.569 117.128 114.554 0.008 0.000 2.743 25 T HA 0.340 4.712 4.350 0.036 0.000 0.292 25 T C -2.488 172.121 174.700 -0.152 0.000 0.972 25 T CA -1.276 60.780 62.100 -0.072 0.000 0.967 25 T CB 1.941 70.722 68.868 -0.144 0.000 0.926 25 T HN -0.030 nan 8.240 nan 0.000 0.459 26 P HA 0.155 nan 4.420 nan 0.000 0.267 26 P C 0.600 177.726 177.300 -0.291 0.000 1.200 26 P CA -0.191 62.801 63.100 -0.179 0.000 0.772 26 P CB 0.505 32.087 31.700 -0.198 0.000 0.855 27 A N 3.430 126.141 122.820 -0.182 0.000 1.940 27 A HA -0.247 4.094 4.320 0.036 0.000 0.219 27 A C 1.927 179.394 177.584 -0.196 0.000 1.176 27 A CA 1.812 53.738 52.037 -0.187 0.000 0.631 27 A CB -1.686 17.264 19.000 -0.084 0.000 0.814 27 A HN 0.808 nan 8.150 nan 0.000 0.446 28 H N -0.949 118.069 119.070 -0.086 0.000 2.489 28 H HA -0.024 4.551 4.556 0.033 0.000 0.293 28 H C 1.480 176.776 175.328 -0.054 0.000 1.066 28 H CA 1.411 57.421 56.048 -0.063 0.000 1.305 28 H CB -0.347 29.393 29.762 -0.036 0.000 1.386 28 H HN 0.645 nan 8.280 nan 0.000 0.551 29 E N 0.860 120.739 120.200 -0.535 0.000 2.072 29 E HA -0.024 4.347 4.350 0.036 0.000 0.190 29 E C 2.598 179.129 176.600 -0.114 0.000 0.982 29 E CA 0.775 57.041 56.400 -0.223 0.000 0.803 29 E CB 0.167 29.758 29.700 -0.182 0.000 0.755 29 E HN 0.413 nan 8.360 nan 0.000 0.453 30 L N 0.264 121.237 121.223 -0.417 0.000 2.017 30 L HA -0.100 4.262 4.340 0.036 0.000 0.208 30 L C 2.640 179.387 176.870 -0.205 0.000 1.073 30 L CA 1.291 55.809 54.840 -0.537 0.000 0.745 30 L CB -0.888 40.729 42.059 -0.737 0.000 0.894 30 L HN 0.222 nan 8.230 nan 0.000 0.432 31 G N -0.090 108.622 108.800 -0.145 0.000 2.469 31 G HA2 -0.312 3.669 3.960 0.036 0.000 0.219 31 G HA3 -0.312 3.669 3.960 0.036 0.000 0.219 31 G C 1.776 176.669 174.900 -0.012 0.000 1.150 31 G CA 1.036 46.098 45.100 -0.064 0.000 0.763 31 G HN 0.482 nan 8.290 nan 0.000 0.561 32 A N 0.099 122.930 122.820 0.018 0.000 1.902 32 A HA -0.037 4.304 4.320 0.036 0.000 0.217 32 A C 2.541 180.156 177.584 0.051 0.000 1.181 32 A CA 2.520 54.586 52.037 0.047 0.000 0.623 32 A CB -1.000 18.045 19.000 0.075 0.000 0.818 32 A HN 0.310 nan 8.150 nan 0.000 0.443 33 T N -0.536 114.069 114.554 0.084 0.000 2.746 33 T HA -0.102 4.269 4.350 0.036 0.000 0.267 33 T C 1.826 176.562 174.700 0.061 0.000 1.039 33 T CA 1.551 63.708 62.100 0.094 0.000 1.142 33 T CB -0.330 68.671 68.868 0.222 0.000 0.866 33 T HN 0.144 nan 8.240 nan 0.000 0.444 34 V N 1.076 121.013 119.914 0.038 0.000 2.548 34 V HA -0.047 4.095 4.120 0.036 0.000 0.249 34 V C 2.286 178.393 176.094 0.021 0.000 1.055 34 V CA 1.131 63.446 62.300 0.026 0.000 1.065 34 V CB -0.500 31.325 31.823 0.002 0.000 0.681 34 V HN 0.489 nan 8.190 nan 0.000 0.462 35 I N -0.326 120.252 120.570 0.013 0.000 2.315 35 I HA -0.195 3.997 4.170 0.036 0.000 0.248 35 I C 2.477 178.604 176.117 0.017 0.000 1.117 35 I CA 1.385 62.691 61.300 0.009 0.000 1.404 35 I CB -0.287 37.715 38.000 0.004 0.000 1.071 35 I HN 0.225 nan 8.210 nan 0.000 0.419 36 S N 0.476 116.189 115.700 0.023 0.000 2.406 36 S HA -0.054 4.437 4.470 0.036 0.000 0.228 36 S C 2.204 176.820 174.600 0.026 0.000 1.020 36 S CA 1.113 59.326 58.200 0.022 0.000 0.965 36 S CB -0.156 63.056 63.200 0.020 0.000 0.798 36 S HN 0.525 nan 8.310 nan 0.000 0.488 37 A N 1.433 124.272 122.820 0.033 0.000 1.930 37 A HA -0.029 4.313 4.320 0.036 0.000 0.217 37 A C 2.415 180.028 177.584 0.049 0.000 1.175 37 A CA 1.500 53.560 52.037 0.040 0.000 0.627 37 A CB -0.991 18.037 19.000 0.047 0.000 0.815 37 A HN 0.514 nan 8.150 nan 0.000 0.443 38 V N -2.075 117.867 119.914 0.047 0.000 2.343 38 V HA -0.193 3.949 4.120 0.036 0.000 0.247 38 V C 2.142 178.259 176.094 0.038 0.000 1.051 38 V CA 1.921 64.251 62.300 0.050 0.000 1.036 38 V CB -0.945 30.903 31.823 0.041 0.000 0.654 38 V HN 0.259 nan 8.190 nan 0.000 0.451 39 L N 0.553 121.793 121.223 0.027 0.000 1.994 39 L HA -0.082 4.280 4.340 0.036 0.000 0.208 39 L C 2.821 179.706 176.870 0.025 0.000 1.071 39 L CA 2.360 57.213 54.840 0.022 0.000 0.745 39 L CB -1.647 40.422 42.059 0.017 0.000 0.892 39 L HN 0.532 nan 8.230 nan 0.000 0.431 40 E N 0.170 120.386 120.200 0.026 0.000 2.085 40 E HA -0.231 4.141 4.350 0.036 0.000 0.194 40 E C 2.310 178.931 176.600 0.034 0.000 0.994 40 E CA 1.240 57.656 56.400 0.026 0.000 0.801 40 E CB 0.054 29.768 29.700 0.024 0.000 0.743 40 E HN 0.420 nan 8.360 nan 0.000 0.453 41 R N -0.204 120.324 120.500 0.047 0.000 2.120 41 R HA -0.042 4.319 4.340 0.036 0.000 0.234 41 R C 2.176 178.507 176.300 0.052 0.000 1.123 41 R CA 1.212 57.349 56.100 0.063 0.000 0.975 41 R CB -0.184 30.175 30.300 0.099 0.000 0.866 41 R HN 0.093 nan 8.270 nan 0.000 0.446 42 A N -0.158 122.686 122.820 0.040 0.000 2.275 42 A HA 0.274 4.616 4.320 0.036 0.000 0.212 42 A C 1.365 178.962 177.584 0.022 0.000 1.201 42 A CA 0.569 52.623 52.037 0.029 0.000 0.843 42 A CB 0.087 19.100 19.000 0.021 0.000 0.873 42 A HN 0.407 nan 8.150 nan 0.000 0.492 43 G N -1.282 107.532 108.800 0.023 0.000 2.143 43 G HA2 -0.179 3.802 3.960 0.036 0.000 0.248 43 G HA3 -0.179 3.802 3.960 0.036 0.000 0.248 43 G C 0.042 174.950 174.900 0.015 0.000 0.991 43 G CA 0.245 45.356 45.100 0.018 0.000 0.689 43 G HN 0.833 nan 8.290 nan 0.000 0.522 44 V N 0.683 120.607 119.914 0.015 0.000 2.435 44 V HA 0.789 4.931 4.120 0.036 0.000 0.290 44 V C 0.816 176.917 176.094 0.012 0.000 1.030 44 V CA -0.364 61.944 62.300 0.013 0.000 0.881 44 V CB 1.509 33.339 31.823 0.011 0.000 0.983 44 V HN 1.029 nan 8.190 nan 0.000 0.445 45 A N 3.663 126.490 122.820 0.010 0.000 2.322 45 A HA 0.695 5.036 4.320 0.036 0.000 0.269 45 A C 1.436 179.026 177.584 0.009 0.000 1.094 45 A CA 0.285 52.328 52.037 0.010 0.000 0.807 45 A CB 0.788 19.794 19.000 0.009 0.000 1.047 45 A HN 1.273 nan 8.150 nan 0.000 0.487 46 A N 1.845 124.671 122.820 0.009 0.000 1.972 46 A HA 0.086 4.427 4.320 0.036 0.000 0.219 46 A C 2.112 179.701 177.584 0.009 0.000 1.169 46 A CA 2.032 54.075 52.037 0.009 0.000 0.635 46 A CB -1.123 17.883 19.000 0.009 0.000 0.810 46 A HN 1.493 nan 8.150 nan 0.000 0.446 47 G N -0.489 108.316 108.800 0.009 0.000 2.527 47 G HA2 -0.156 3.825 3.960 0.036 0.000 0.219 47 G HA3 -0.156 3.825 3.960 0.036 0.000 0.219 47 G C 1.192 176.097 174.900 0.009 0.000 1.117 47 G CA 0.896 46.002 45.100 0.009 0.000 0.759 47 G HN 0.720 nan 8.290 nan 0.000 0.556 48 E N -0.458 119.747 120.200 0.009 0.000 2.474 48 E HA 0.130 4.501 4.350 0.036 0.000 0.194 48 E C 0.305 176.911 176.600 0.010 0.000 1.041 48 E CA -0.414 55.992 56.400 0.009 0.000 0.874 48 E CB 0.675 30.381 29.700 0.009 0.000 0.914 48 E HN 0.190 nan 8.360 nan 0.000 0.498 49 V N 2.148 122.068 119.914 0.010 0.000 2.637 49 V HA -0.050 4.091 4.120 0.036 0.000 0.296 49 V C 0.835 176.938 176.094 0.015 0.000 1.046 49 V CA 0.563 62.869 62.300 0.010 0.000 1.066 49 V CB 1.118 32.945 31.823 0.007 0.000 0.968 49 V HN 0.196 nan 8.190 nan 0.000 0.483 50 N N 2.311 121.022 118.700 0.019 0.000 2.436 50 N HA 0.129 4.891 4.740 0.036 0.000 0.178 50 N C 0.279 175.814 175.510 0.041 0.000 1.026 50 N CA 0.156 53.223 53.050 0.028 0.000 0.880 50 N CB 0.608 39.113 38.487 0.029 0.000 1.061 50 N HN 0.793 nan 8.380 nan 0.000 0.434 51 E N 0.085 120.309 120.200 0.040 0.000 2.366 51 E HA 0.388 4.760 4.350 0.036 0.000 0.278 51 E C -1.837 174.766 176.600 0.005 0.000 0.923 51 E CA -0.572 55.862 56.400 0.058 0.000 0.761 51 E CB 2.186 31.963 29.700 0.129 0.000 1.231 51 E HN -0.270 nan 8.360 nan 0.000 0.443 52 V N 4.852 124.749 119.914 -0.029 0.000 2.417 52 V HA 0.458 4.600 4.120 0.036 0.000 0.291 52 V C -0.332 175.605 176.094 -0.262 0.000 1.024 52 V CA -0.510 61.730 62.300 -0.101 0.000 0.861 52 V CB 1.350 33.134 31.823 -0.064 0.000 0.985 52 V HN 0.552 nan 8.190 nan 0.000 0.436 53 I N 6.528 126.874 120.570 -0.373 0.000 2.411 53 I HA 0.471 4.662 4.170 0.036 0.000 0.284 53 I C -0.862 174.971 176.117 -0.473 0.000 1.012 53 I CA -0.309 60.567 61.300 -0.706 0.000 1.119 53 I CB 1.424 38.909 38.000 -0.858 0.000 1.261 53 I HN 0.326 nan 8.210 nan 0.000 0.448 54 L N 5.761 126.748 121.223 -0.394 0.000 2.343 54 L HA 0.547 4.908 4.340 0.036 0.000 0.278 54 L C 0.764 177.516 176.870 -0.196 0.000 0.996 54 L CA -0.659 54.037 54.840 -0.240 0.000 0.831 54 L CB 1.810 43.783 42.059 -0.144 0.000 1.232 54 L HN 0.647 nan 8.230 nan 0.000 0.413 55 G N 2.240 110.944 108.800 -0.161 0.000 2.414 55 G HA2 0.279 4.261 3.960 0.036 0.000 0.236 55 G HA3 0.279 4.261 3.960 0.036 0.000 0.236 55 G C -0.583 174.273 174.900 -0.073 0.000 1.293 55 G CA 0.120 45.159 45.100 -0.102 0.000 0.869 55 G HN 0.671 nan 8.290 nan 0.000 0.556 56 Q N 1.400 121.171 119.800 -0.049 0.000 2.443 56 Q HA 0.239 4.601 4.340 0.036 0.000 0.241 56 Q C -0.451 175.532 176.000 -0.027 0.000 0.880 56 Q CA -0.696 55.084 55.803 -0.039 0.000 0.974 56 Q CB 1.616 30.334 28.738 -0.033 0.000 1.482 56 Q HN 0.305 nan 8.270 nan 0.000 0.448 57 V N 4.111 124.004 119.914 -0.035 0.000 3.174 57 V HA 0.137 4.279 4.120 0.036 0.000 0.254 57 V C 0.438 176.514 176.094 -0.030 0.000 1.120 57 V CA 0.712 62.992 62.300 -0.032 0.000 1.114 57 V CB 0.280 32.073 31.823 -0.050 0.000 0.756 57 V HN 0.658 nan 8.190 nan 0.000 0.467 58 L N 1.907 123.113 121.223 -0.029 0.000 2.529 58 L HA 0.356 4.718 4.340 0.036 0.000 0.246 58 L C -2.132 174.733 176.870 -0.008 0.000 1.394 58 L CA -0.653 54.174 54.840 -0.021 0.000 0.906 58 L CB 1.734 43.777 42.059 -0.026 0.000 1.170 58 L HN 0.086 nan 8.230 nan 0.000 0.501 59 P HA 0.134 nan 4.420 nan 0.000 0.267 59 P C 0.627 177.936 177.300 0.015 0.000 1.289 59 P CA -0.007 63.099 63.100 0.010 0.000 0.866 59 P CB 0.566 32.272 31.700 0.010 0.000 1.309 60 A N 0.794 123.620 122.820 0.010 0.000 2.567 60 A HA 0.391 4.732 4.320 0.036 0.000 0.240 60 A C 1.623 179.221 177.584 0.023 0.000 1.053 60 A CA 0.990 53.035 52.037 0.014 0.000 0.755 60 A CB -1.165 17.840 19.000 0.009 0.000 0.978 60 A HN 0.386 nan 8.150 nan 0.000 0.507 61 G N 1.497 110.312 108.800 0.025 0.000 2.205 61 G HA2 -0.310 3.672 3.960 0.036 0.000 0.261 61 G HA3 -0.310 3.672 3.960 0.036 0.000 0.261 61 G C 0.768 175.690 174.900 0.036 0.000 0.980 61 G CA 0.942 46.061 45.100 0.031 0.000 0.632 61 G HN 0.924 nan 8.290 nan 0.000 0.533 62 E N 0.239 120.462 120.200 0.037 0.000 2.371 62 E HA 0.420 4.791 4.350 0.036 0.000 0.194 62 E C 1.405 178.019 176.600 0.023 0.000 1.012 62 E CA 1.240 57.673 56.400 0.054 0.000 0.860 62 E CB -0.035 29.710 29.700 0.075 0.000 0.811 62 E HN 1.748 nan 8.360 nan 0.000 0.502 63 G N 0.380 109.184 108.800 0.006 0.000 2.525 63 G HA2 -0.224 3.758 3.960 0.036 0.000 0.685 63 G HA3 -0.224 3.758 3.960 0.036 0.000 0.685 63 G C -1.078 173.808 174.900 -0.023 0.000 1.290 63 G CA -0.628 44.463 45.100 -0.015 0.000 0.915 63 G HN 0.179 nan 8.290 nan 0.000 0.548 64 Q N 0.251 120.034 119.800 -0.028 0.000 2.269 64 Q HA 0.145 4.506 4.340 0.036 0.000 0.300 64 Q C 0.992 176.975 176.000 -0.027 0.000 1.070 64 Q CA 0.582 56.373 55.803 -0.021 0.000 0.957 64 Q CB 0.169 28.895 28.738 -0.020 0.000 1.131 64 Q HN 0.789 nan 8.270 nan 0.000 0.377 65 N N 3.981 122.678 118.700 -0.006 0.000 2.717 65 N HA -0.185 4.577 4.740 0.036 0.000 0.298 65 N C -2.289 173.205 175.510 -0.026 0.000 1.128 65 N CA -0.085 52.966 53.050 0.002 0.000 0.778 65 N CB 0.016 38.514 38.487 0.019 0.000 0.972 65 N HN 0.415 nan 8.380 nan 0.000 0.573 66 P HA -0.145 nan 4.420 nan 0.000 0.217 66 P C 1.097 178.386 177.300 -0.019 0.000 1.148 66 P CA 2.029 65.105 63.100 -0.041 0.000 0.828 66 P CB -0.017 31.704 31.700 0.035 0.000 0.783 67 A N -0.204 122.608 122.820 -0.013 0.000 1.948 67 A HA -0.253 4.088 4.320 0.036 0.000 0.220 67 A C 2.391 179.964 177.584 -0.018 0.000 1.177 67 A CA 2.122 54.144 52.037 -0.026 0.000 0.636 67 A CB -1.020 17.948 19.000 -0.053 0.000 0.815 67 A HN 0.048 nan 8.150 nan 0.000 0.449 68 R N -0.046 120.447 120.500 -0.012 0.000 2.093 68 R HA -0.042 4.320 4.340 0.036 0.000 0.224 68 R C 2.180 178.458 176.300 -0.037 0.000 1.101 68 R CA 1.810 57.904 56.100 -0.010 0.000 0.979 68 R CB -0.619 29.681 30.300 0.000 0.000 0.877 68 R HN 0.686 nan 8.270 nan 0.000 0.441 69 Q N -0.316 119.429 119.800 -0.091 0.000 2.096 69 Q HA -0.131 4.230 4.340 0.036 0.000 0.204 69 Q C 2.094 178.071 176.000 -0.038 0.000 0.982 69 Q CA 1.827 57.526 55.803 -0.173 0.000 0.850 69 Q CB -0.277 28.138 28.738 -0.538 0.000 0.901 69 Q HN 0.451 nan 8.270 nan 0.000 0.422 70 A N 1.285 124.127 122.820 0.037 0.000 1.873 70 A HA -0.073 4.268 4.320 0.036 0.000 0.215 70 A C 2.360 179.967 177.584 0.039 0.000 1.186 70 A CA 1.519 53.609 52.037 0.088 0.000 0.616 70 A CB -0.844 18.195 19.000 0.065 0.000 0.823 70 A HN 0.390 nan 8.150 nan 0.000 0.442 71 A N -0.616 122.211 122.820 0.013 0.000 1.877 71 A HA -0.150 4.191 4.320 0.036 0.000 0.216 71 A C 2.229 179.820 177.584 0.012 0.000 1.186 71 A CA 2.042 54.084 52.037 0.007 0.000 0.620 71 A CB -0.539 18.462 19.000 0.002 0.000 0.822 71 A HN 0.439 nan 8.150 nan 0.000 0.443 72 M N -0.459 119.146 119.600 0.009 0.000 2.080 72 M HA -0.169 4.333 4.480 0.036 0.000 0.260 72 M C 2.180 178.492 176.300 0.019 0.000 1.068 72 M CA 2.137 57.443 55.300 0.009 0.000 1.109 72 M CB -1.122 31.476 32.600 -0.003 0.000 1.342 72 M HN 0.569 nan 8.290 nan 0.000 0.405 73 K N 0.262 120.683 120.400 0.036 0.000 2.103 73 K HA -0.091 4.251 4.320 0.036 0.000 0.207 73 K C 1.678 178.302 176.600 0.039 0.000 1.048 73 K CA 1.491 57.809 56.287 0.052 0.000 0.930 73 K CB -0.037 32.524 32.500 0.102 0.000 0.716 73 K HN 0.275 nan 8.250 nan 0.000 0.444 74 A N -0.133 122.708 122.820 0.033 0.000 2.235 74 A HA 0.175 4.516 4.320 0.036 0.000 0.208 74 A C 1.311 178.906 177.584 0.017 0.000 1.172 74 A CA 0.899 52.951 52.037 0.024 0.000 0.786 74 A CB -0.390 18.623 19.000 0.022 0.000 0.804 74 A HN 0.587 nan 8.150 nan 0.000 0.479 75 G N -1.749 107.060 108.800 0.015 0.000 2.157 75 G HA2 -0.199 3.783 3.960 0.036 0.000 0.239 75 G HA3 -0.199 3.783 3.960 0.036 0.000 0.239 75 G C 0.214 175.120 174.900 0.011 0.000 0.982 75 G CA 0.021 45.128 45.100 0.012 0.000 0.650 75 G HN 0.736 nan 8.290 nan 0.000 0.527 76 V N 3.461 123.381 119.914 0.011 0.000 2.599 76 V HA 0.307 4.448 4.120 0.036 0.000 0.300 76 V C -0.665 175.436 176.094 0.010 0.000 1.034 76 V CA -0.417 61.889 62.300 0.010 0.000 1.115 76 V CB 0.908 32.736 31.823 0.009 0.000 0.934 76 V HN 0.331 nan 8.190 nan 0.000 0.485 77 P HA 0.078 nan 4.420 nan 0.000 0.272 77 P C 0.305 177.611 177.300 0.011 0.000 1.223 77 P CA -0.387 62.719 63.100 0.010 0.000 0.784 77 P CB 0.561 32.267 31.700 0.009 0.000 0.923 78 Q N 0.611 120.417 119.800 0.009 0.000 2.437 78 Q HA -0.153 4.208 4.340 0.036 0.000 0.210 78 Q C 0.632 176.639 176.000 0.011 0.000 0.972 78 Q CA 1.429 57.237 55.803 0.009 0.000 0.903 78 Q CB -0.359 28.383 28.738 0.006 0.000 0.967 78 Q HN 0.387 nan 8.270 nan 0.000 0.486 79 E N 1.254 121.461 120.200 0.011 0.000 2.358 79 E HA 0.110 4.481 4.350 0.036 0.000 0.195 79 E C 0.538 177.148 176.600 0.017 0.000 1.010 79 E CA 0.711 57.118 56.400 0.012 0.000 0.856 79 E CB 0.156 29.862 29.700 0.010 0.000 0.795 79 E HN 0.523 nan 8.360 nan 0.000 0.504 80 A N 0.546 123.378 122.820 0.020 0.000 2.250 80 A HA 0.558 4.900 4.320 0.036 0.000 0.283 80 A C 0.551 178.158 177.584 0.039 0.000 1.206 80 A CA -0.039 52.015 52.037 0.028 0.000 0.840 80 A CB 0.309 19.325 19.000 0.025 0.000 1.220 80 A HN 0.173 nan 8.150 nan 0.000 0.505 81 T N -3.478 111.112 114.554 0.060 0.000 2.887 81 T HA 0.819 5.191 4.350 0.036 0.000 0.292 81 T C -0.553 174.218 174.700 0.119 0.000 1.087 81 T CA -0.118 62.034 62.100 0.087 0.000 1.009 81 T CB 1.672 70.603 68.868 0.106 0.000 1.203 81 T HN 2.078 nan 8.240 nan 0.000 0.518 82 A N 1.008 123.924 122.820 0.160 0.000 2.574 82 A HA 0.812 5.154 4.320 0.036 0.000 0.297 82 A C -1.755 175.996 177.584 0.279 0.000 1.062 82 A CA -1.041 51.081 52.037 0.142 0.000 0.686 82 A CB 1.459 20.484 19.000 0.042 0.000 1.285 82 A HN 1.243 nan 8.150 nan 0.000 0.403 83 W N 1.005 122.293 121.300 -0.019 0.000 3.248 83 W HA 0.700 5.388 4.660 0.046 0.000 0.311 83 W C -0.414 176.093 176.519 -0.020 0.000 1.258 83 W CA -0.731 56.602 57.345 -0.020 0.000 1.191 83 W CB 0.911 30.358 29.460 -0.020 0.000 1.389 83 W HN 1.222 nan 8.180 nan 0.000 0.561 84 G N 1.513 110.400 108.800 0.145 0.000 2.509 84 G HA2 0.815 4.796 3.960 0.036 0.000 0.328 84 G HA3 0.815 4.796 3.960 0.036 0.000 0.328 84 G C -1.117 173.859 174.900 0.126 0.000 1.194 84 G CA -0.969 44.132 45.100 0.002 0.000 0.967 84 G HN 0.624 nan 8.290 nan 0.000 0.488 85 M N -0.777 118.840 119.600 0.029 0.000 2.622 85 M HA 0.657 5.159 4.480 0.036 0.000 0.276 85 M C -1.417 174.903 176.300 0.033 0.000 1.265 85 M CA -1.319 54.041 55.300 0.100 0.000 0.850 85 M CB 2.183 34.878 32.600 0.159 0.000 1.720 85 M HN 0.345 nan 8.290 nan 0.000 0.465 86 N N 0.715 119.447 118.700 0.054 0.000 2.621 86 N HA 0.308 5.070 4.740 0.036 0.000 0.271 86 N C -1.851 173.683 175.510 0.041 0.000 1.181 86 N CA -0.069 53.000 53.050 0.032 0.000 0.805 86 N CB 1.418 39.920 38.487 0.025 0.000 1.351 86 N HN 0.911 nan 8.380 nan 0.000 0.539 87 Q N 4.961 124.784 119.800 0.038 0.000 2.324 87 Q HA 0.377 4.738 4.340 0.036 0.000 0.373 87 Q C -0.276 175.751 176.000 0.045 0.000 0.909 87 Q CA -0.400 55.435 55.803 0.053 0.000 1.135 87 Q CB -0.046 28.733 28.738 0.069 0.000 1.313 87 Q HN 0.719 nan 8.270 nan 0.000 0.417 91 S N 0.750 116.466 115.700 0.026 0.000 2.359 91 S HA -0.105 4.387 4.470 0.036 0.000 0.223 91 S C 2.509 177.089 174.600 -0.035 0.000 1.039 91 S CA 2.103 60.299 58.200 -0.006 0.000 1.042 91 S CB -0.481 62.710 63.200 -0.016 0.000 0.915 91 S HN 0.702 nan 8.310 nan 0.000 0.439 92 G N 0.927 109.714 108.800 -0.022 0.000 2.422 92 G HA2 -0.138 3.843 3.960 0.036 0.000 0.218 92 G HA3 -0.138 3.843 3.960 0.036 0.000 0.218 92 G C 1.371 176.248 174.900 -0.039 0.000 1.146 92 G CA 0.779 45.857 45.100 -0.037 0.000 0.769 92 G HN 0.391 nan 8.290 nan 0.000 0.547 93 L N 0.335 121.552 121.223 -0.009 0.000 2.095 93 L HA 0.284 4.645 4.340 0.036 0.000 0.204 93 L C 2.645 179.482 176.870 -0.055 0.000 1.080 93 L CA 1.447 56.281 54.840 -0.009 0.000 0.759 93 L CB -0.571 41.512 42.059 0.039 0.000 0.914 93 L HN 0.166 nan 8.230 nan 0.000 0.439 94 R N 0.309 120.781 120.500 -0.047 0.000 2.127 94 R HA -0.069 4.293 4.340 0.036 0.000 0.238 94 R C 2.088 178.279 176.300 -0.182 0.000 1.134 94 R CA 1.540 57.575 56.100 -0.110 0.000 0.975 94 R CB -0.818 29.459 30.300 -0.038 0.000 0.865 94 R HN 0.450 nan 8.270 nan 0.000 0.447 95 A N -0.373 122.351 122.820 -0.161 0.000 1.940 95 A HA -0.104 4.237 4.320 0.036 0.000 0.219 95 A C 2.253 179.706 177.584 -0.218 0.000 1.176 95 A CA 1.768 53.671 52.037 -0.224 0.000 0.631 95 A CB -0.588 18.274 19.000 -0.229 0.000 0.814 95 A HN 0.187 nan 8.150 nan 0.000 0.446 96 V N -0.340 119.467 119.914 -0.179 0.000 2.358 96 V HA -0.198 3.944 4.120 0.036 0.000 0.246 96 V C 3.011 178.975 176.094 -0.216 0.000 1.047 96 V CA 1.812 64.018 62.300 -0.157 0.000 1.035 96 V CB -1.213 30.548 31.823 -0.104 0.000 0.658 96 V HN 0.605 nan 8.190 nan 0.000 0.452 97 A N -0.061 122.560 122.820 -0.332 0.000 1.898 97 A HA -0.102 4.240 4.320 0.036 0.000 0.216 97 A C 2.187 179.465 177.584 -0.510 0.000 1.181 97 A CA 1.576 53.246 52.037 -0.611 0.000 0.620 97 A CB -0.507 17.785 19.000 -1.181 0.000 0.819 97 A HN 0.504 nan 8.150 nan 0.000 0.442 98 L N -0.676 120.330 121.223 -0.362 0.000 2.141 98 L HA -0.075 4.286 4.340 0.036 0.000 0.209 98 L C 2.740 179.572 176.870 -0.064 0.000 1.094 98 L CA 0.856 55.605 54.840 -0.151 0.000 0.763 98 L CB -0.658 41.401 42.059 -0.000 0.000 0.908 98 L HN 0.480 nan 8.230 nan 0.000 0.437 99 G N -0.438 108.295 108.800 -0.111 0.000 2.408 99 G HA2 -0.268 3.714 3.960 0.036 0.000 0.217 99 G HA3 -0.268 3.714 3.960 0.036 0.000 0.217 99 G C 1.630 176.498 174.900 -0.053 0.000 1.150 99 G CA 0.483 45.544 45.100 -0.065 0.000 0.776 99 G HN 0.199 nan 8.290 nan 0.000 0.542 100 M N 0.086 119.629 119.600 -0.095 0.000 2.175 100 M HA -0.062 4.440 4.480 0.036 0.000 0.264 100 M C 2.552 178.830 176.300 -0.037 0.000 1.063 100 M CA 1.412 56.673 55.300 -0.065 0.000 1.119 100 M CB -0.214 32.326 32.600 -0.100 0.000 1.377 100 M HN 0.275 nan 8.290 nan 0.000 0.415 101 Q N -0.307 119.462 119.800 -0.052 0.000 2.224 101 Q HA -0.178 4.184 4.340 0.036 0.000 0.203 101 Q C 2.000 178.012 176.000 0.020 0.000 0.970 101 Q CA 1.092 56.894 55.803 -0.001 0.000 0.865 101 Q CB 0.022 28.761 28.738 0.001 0.000 0.922 101 Q HN 0.531 nan 8.270 nan 0.000 0.445 102 Q N 0.404 120.221 119.800 0.028 0.000 2.096 102 Q HA -0.145 4.216 4.340 0.036 0.000 0.204 102 Q C 2.053 178.070 176.000 0.029 0.000 0.982 102 Q CA 1.340 57.170 55.803 0.046 0.000 0.850 102 Q CB -0.252 28.531 28.738 0.075 0.000 0.901 102 Q HN 0.481 nan 8.270 nan 0.000 0.422 103 I N 0.457 121.039 120.570 0.019 0.000 2.233 103 I HA -0.202 3.990 4.170 0.036 0.000 0.243 103 I C 2.334 178.462 176.117 0.018 0.000 1.093 103 I CA 0.952 62.261 61.300 0.016 0.000 1.380 103 I CB -0.493 37.512 38.000 0.009 0.000 1.067 103 I HN 0.051 nan 8.210 nan 0.000 0.413 104 A N 0.851 123.683 122.820 0.020 0.000 1.940 104 A HA -0.221 4.121 4.320 0.036 0.000 0.219 104 A C 2.308 179.908 177.584 0.026 0.000 1.176 104 A CA 2.403 54.456 52.037 0.026 0.000 0.631 104 A CB -1.177 17.845 19.000 0.036 0.000 0.814 104 A HN 0.536 nan 8.150 nan 0.000 0.446 105 T N -4.306 110.263 114.554 0.025 0.000 3.129 105 T HA 0.402 4.773 4.350 0.036 0.000 0.251 105 T C 1.308 176.018 174.700 0.017 0.000 1.117 105 T CA 1.009 63.122 62.100 0.022 0.000 1.034 105 T CB -0.057 68.824 68.868 0.022 0.000 0.968 105 T HN 1.722 nan 8.240 nan 0.000 0.526 106 G N 1.596 110.407 108.800 0.017 0.000 2.148 106 G HA2 -0.224 3.758 3.960 0.036 0.000 0.254 106 G HA3 -0.224 3.758 3.960 0.036 0.000 0.254 106 G C 0.413 175.321 174.900 0.014 0.000 0.981 106 G CA 0.283 45.392 45.100 0.014 0.000 0.670 106 G HN 0.567 nan 8.290 nan 0.000 0.528 107 D N 0.152 120.561 120.400 0.016 0.000 2.360 107 D HA 0.463 5.125 4.640 0.036 0.000 0.210 107 D C 1.212 177.525 176.300 0.022 0.000 1.047 107 D CA 1.187 55.197 54.000 0.016 0.000 0.854 107 D CB 0.673 41.482 40.800 0.015 0.000 0.936 107 D HN 0.911 nan 8.370 nan 0.000 0.514 108 A N -0.722 122.112 122.820 0.024 0.000 2.609 108 A HA 0.566 4.907 4.320 0.036 0.000 0.291 108 A C 0.243 177.838 177.584 0.019 0.000 1.096 108 A CA -0.395 51.658 52.037 0.026 0.000 0.684 108 A CB 1.741 20.764 19.000 0.038 0.000 1.282 108 A HN -0.127 nan 8.150 nan 0.000 0.412 109 S N -0.653 115.057 115.700 0.017 0.000 2.613 109 S HA 0.419 4.910 4.470 0.036 0.000 0.235 109 S C 0.066 174.672 174.600 0.010 0.000 1.073 109 S CA 0.404 58.611 58.200 0.012 0.000 0.899 109 S CB 0.059 63.266 63.200 0.011 0.000 0.818 109 S HN 0.519 nan 8.310 nan 0.000 0.484 110 I N 2.640 123.216 120.570 0.011 0.000 2.468 110 I HA 0.414 4.605 4.170 0.036 0.000 0.285 110 I C -1.437 174.682 176.117 0.005 0.000 1.039 110 I CA -0.409 60.895 61.300 0.006 0.000 1.074 110 I CB 1.840 39.843 38.000 0.006 0.000 1.228 110 I HN 0.061 nan 8.210 nan 0.000 0.436 111 I N 6.691 127.259 120.570 -0.004 0.000 2.530 111 I HA 0.459 4.651 4.170 0.036 0.000 0.297 111 I C -0.268 175.831 176.117 -0.030 0.000 1.011 111 I CA -0.910 60.381 61.300 -0.016 0.000 1.107 111 I CB 2.213 40.199 38.000 -0.022 0.000 1.285 111 I HN 0.104 nan 8.210 nan 0.000 0.436 112 V N 4.771 124.659 119.914 -0.044 0.000 2.357 112 V HA 0.764 4.905 4.120 0.036 0.000 0.284 112 V C 0.181 176.219 176.094 -0.093 0.000 1.018 112 V CA -0.453 61.816 62.300 -0.051 0.000 0.841 112 V CB 1.450 33.251 31.823 -0.038 0.000 0.991 112 V HN 0.904 nan 8.190 nan 0.000 0.437 113 A N 3.566 126.328 122.820 -0.097 0.000 2.435 113 A HA 1.056 5.397 4.320 0.036 0.000 0.304 113 A C 0.201 177.715 177.584 -0.117 0.000 1.064 113 A CA 0.149 52.099 52.037 -0.145 0.000 0.727 113 A CB 2.138 21.045 19.000 -0.156 0.000 1.284 113 A HN 1.322 nan 8.150 nan 0.000 0.415 114 G N -0.426 108.294 108.800 -0.133 0.000 2.552 114 G HA2 0.653 4.634 3.960 0.036 0.000 0.137 114 G HA3 0.653 4.634 3.960 0.036 0.000 0.137 114 G C -0.162 174.678 174.900 -0.100 0.000 1.135 114 G CA 0.543 45.587 45.100 -0.093 0.000 1.047 114 G HN 1.934 nan 8.290 nan 0.000 0.501 115 G N -0.733 108.023 108.800 -0.073 0.000 2.682 115 G HA2 0.799 4.781 3.960 0.036 0.000 0.290 115 G HA3 0.799 4.781 3.960 0.036 0.000 0.290 115 G C -0.804 174.055 174.900 -0.067 0.000 1.425 115 G CA 0.053 45.109 45.100 -0.073 0.000 0.807 115 G HN 1.624 nan 8.290 nan 0.000 0.482 116 M N -0.753 118.806 119.600 -0.068 0.000 2.490 116 M HA 0.861 5.362 4.480 0.036 0.000 0.286 116 M C -1.965 174.294 176.300 -0.069 0.000 1.185 116 M CA -0.876 54.377 55.300 -0.078 0.000 0.912 116 M CB 2.593 35.142 32.600 -0.086 0.000 1.744 116 M HN 0.540 nan 8.290 nan 0.000 0.494 117 E N 0.930 121.083 120.200 -0.079 0.000 2.347 117 E HA 0.482 4.854 4.350 0.036 0.000 0.285 117 E C -1.943 174.622 176.600 -0.059 0.000 0.925 117 E CA -0.217 56.146 56.400 -0.062 0.000 0.779 117 E CB 2.462 32.126 29.700 -0.061 0.000 1.233 117 E HN 0.733 nan 8.360 nan 0.000 0.414 118 S N 5.347 121.023 115.700 -0.040 0.000 2.505 118 S HA 0.281 4.772 4.470 0.036 0.000 0.280 118 S C 0.775 175.394 174.600 0.032 0.000 1.197 118 S CA -0.394 57.796 58.200 -0.017 0.000 1.138 118 S CB 0.131 63.307 63.200 -0.039 0.000 1.010 118 S HN 0.733 nan 8.310 nan 0.000 0.480 119 M N 2.272 121.914 119.600 0.069 0.000 2.175 119 M HA -0.063 4.438 4.480 0.036 0.000 0.264 119 M C 2.245 178.715 176.300 0.283 0.000 1.063 119 M CA 1.271 56.648 55.300 0.128 0.000 1.119 119 M CB -0.387 32.260 32.600 0.078 0.000 1.377 119 M HN 0.587 nan 8.290 nan 0.000 0.415 120 S N 0.292 116.137 115.700 0.242 0.000 2.370 120 S HA -0.056 4.436 4.470 0.036 0.000 0.226 120 S C 1.703 176.314 174.600 0.020 0.000 1.033 120 S CA 1.109 59.337 58.200 0.047 0.000 1.011 120 S CB -0.151 63.003 63.200 -0.075 0.000 0.852 120 S HN 0.431 nan 8.310 nan 0.000 0.457 121 M N 1.156 120.775 119.600 0.032 0.000 2.659 121 M HA 0.240 4.742 4.480 0.036 0.000 0.243 121 M C 0.725 177.049 176.300 0.041 0.000 1.111 121 M CA -0.080 55.234 55.300 0.024 0.000 1.070 121 M CB -1.515 31.090 32.600 0.009 0.000 1.525 121 M HN 0.160 nan 8.290 nan 0.000 0.517 122 A N 3.165 126.020 122.820 0.059 0.000 2.488 122 A HA 0.404 4.746 4.320 0.036 0.000 0.249 122 A C -1.928 175.675 177.584 0.032 0.000 1.083 122 A CA -0.822 51.237 52.037 0.037 0.000 0.768 122 A CB -0.481 18.539 19.000 0.033 0.000 1.017 122 A HN 0.163 nan 8.150 nan 0.000 0.496 123 P HA 0.381 nan 4.420 nan 0.000 0.284 123 P C -0.875 176.403 177.300 -0.037 0.000 1.292 123 P CA -0.347 62.785 63.100 0.052 0.000 0.800 123 P CB 0.716 32.454 31.700 0.064 0.000 1.188 124 H N -1.440 117.662 119.070 0.053 0.000 2.472 124 H HA 0.488 5.066 4.556 0.036 0.000 0.335 124 H C 0.149 175.516 175.328 0.066 0.000 1.136 124 H CA 0.142 56.225 56.048 0.059 0.000 1.264 124 H CB 0.630 30.424 29.762 0.054 0.000 1.486 124 H HN 0.631 nan 8.280 nan 0.000 0.517 125 C N 1.076 120.463 119.300 0.144 0.000 3.291 125 C HA 0.997 5.478 4.460 0.036 0.000 0.316 125 C C -0.959 174.126 174.990 0.158 0.000 1.391 125 C CA -0.638 58.457 59.018 0.127 0.000 1.394 125 C CB 0.844 28.628 27.740 0.074 0.000 1.744 125 C HN 1.002 nan 8.230 nan 0.000 0.461 126 A N -0.059 122.850 122.820 0.149 0.000 2.566 126 A HA 0.644 4.986 4.320 0.036 0.000 0.297 126 A C -1.210 176.430 177.584 0.094 0.000 1.059 126 A CA -0.247 51.883 52.037 0.155 0.000 0.691 126 A CB 0.650 19.807 19.000 0.261 0.000 1.282 126 A HN 1.308 nan 8.150 nan 0.000 0.401 127 H N 3.009 122.063 119.070 -0.026 0.000 2.934 127 H HA 0.441 5.019 4.556 0.036 0.000 0.273 127 H C -0.572 174.681 175.328 -0.125 0.000 1.121 127 H CA 0.101 56.116 56.048 -0.055 0.000 1.451 127 H CB 0.421 30.158 29.762 -0.043 0.000 1.469 127 H HN 0.526 nan 8.280 nan 0.000 0.476 128 L N 4.953 125.918 121.223 -0.430 0.000 3.069 128 L HA 0.198 4.559 4.340 0.036 0.000 0.271 128 L C 2.223 178.854 176.870 -0.398 0.000 1.201 128 L CA -0.128 54.450 54.840 -0.436 0.000 1.015 128 L CB 0.217 42.110 42.059 -0.277 0.000 1.371 128 L HN 0.553 nan 8.230 nan 0.000 0.574 129 R N 0.560 120.753 120.500 -0.513 0.000 2.081 129 R HA -0.079 4.282 4.340 0.036 0.000 0.235 129 R C 2.136 178.298 176.300 -0.231 0.000 1.131 129 R CA 1.578 57.508 56.100 -0.283 0.000 0.960 129 R CB -0.276 29.939 30.300 -0.143 0.000 0.856 129 R HN 0.381 nan 8.270 nan 0.000 0.436 130 G N -0.117 108.498 108.800 -0.308 0.000 2.623 130 G HA2 0.219 4.200 3.960 0.036 0.000 0.214 130 G HA3 0.219 4.200 3.960 0.036 0.000 0.214 130 G C 0.458 175.265 174.900 -0.156 0.000 1.138 130 G CA 0.419 45.421 45.100 -0.164 0.000 0.794 130 G HN 0.596 nan 8.290 nan 0.000 0.535 131 G N -1.495 107.176 108.800 -0.214 0.000 2.787 131 G HA2 -0.004 3.977 3.960 0.036 0.000 0.685 131 G HA3 -0.004 3.977 3.960 0.036 0.000 0.685 131 G C -0.633 174.161 174.900 -0.177 0.000 1.437 131 G CA -0.426 44.564 45.100 -0.183 0.000 0.872 131 G HN 0.831 nan 8.290 nan 0.000 0.566 132 V N 3.071 122.889 119.914 -0.161 0.000 2.328 132 V HA 0.304 4.445 4.120 0.036 0.000 0.278 132 V C 1.461 177.538 176.094 -0.029 0.000 1.021 132 V CA -0.275 61.966 62.300 -0.099 0.000 0.838 132 V CB 1.322 33.084 31.823 -0.102 0.000 0.999 132 V HN 0.832 nan 8.190 nan 0.000 0.447 133 K N 4.403 124.793 120.400 -0.017 0.000 2.097 133 K HA 0.038 4.380 4.320 0.036 0.000 0.206 133 K C 0.532 177.143 176.600 0.017 0.000 1.049 133 K CA 1.296 57.581 56.287 -0.002 0.000 0.933 133 K CB 0.030 32.528 32.500 -0.003 0.000 0.717 133 K HN 0.748 nan 8.250 nan 0.000 0.442 134 M N -2.629 116.990 119.600 0.031 0.000 2.694 134 M HA 0.481 4.982 4.480 0.036 0.000 0.276 134 M C -0.833 175.505 176.300 0.062 0.000 1.167 134 M CA -0.205 55.122 55.300 0.045 0.000 0.849 134 M CB 1.588 34.206 32.600 0.031 0.000 1.705 134 M HN 0.218 nan 8.290 nan 0.000 0.504 135 G N 1.715 110.557 108.800 0.069 0.000 2.675 135 G HA2 0.014 3.996 3.960 0.036 0.000 0.686 135 G HA3 0.014 3.996 3.960 0.036 0.000 0.686 135 G C -1.516 173.452 174.900 0.112 0.000 1.215 135 G CA -0.490 44.653 45.100 0.071 0.000 0.777 135 G HN 0.991 nan 8.290 nan 0.000 0.638 136 D N -0.177 120.268 120.400 0.076 0.000 2.357 136 D HA 0.621 5.283 4.640 0.036 0.000 0.242 136 D C 0.663 177.048 176.300 0.140 0.000 1.153 136 D CA 0.953 54.977 54.000 0.040 0.000 0.918 136 D CB 0.635 41.420 40.800 -0.025 0.000 1.181 136 D HN 0.642 nan 8.370 nan 0.000 0.435 137 F N -2.293 117.667 119.950 0.017 0.000 2.629 137 F HA 0.571 5.119 4.527 0.035 0.000 0.316 137 F C -0.275 175.543 175.800 0.030 0.000 1.081 137 F CA -1.349 56.665 58.000 0.022 0.000 0.954 137 F CB 1.163 40.175 39.000 0.019 0.000 1.337 137 F HN -0.131 nan 8.300 nan 0.000 0.474 138 K N 1.715 122.230 120.400 0.192 0.000 2.118 138 K HA 0.479 4.821 4.320 0.036 0.000 0.267 138 K C -0.777 175.939 176.600 0.192 0.000 0.991 138 K CA -0.834 55.511 56.287 0.096 0.000 0.916 138 K CB 1.168 33.736 32.500 0.113 0.000 1.041 138 K HN 0.541 nan 8.250 nan 0.000 0.455 139 M N 4.174 123.843 119.600 0.116 0.000 2.055 139 M HA 0.272 4.773 4.480 0.036 0.000 0.347 139 M C -0.672 175.768 176.300 0.233 0.000 1.123 139 M CA -0.724 54.687 55.300 0.185 0.000 1.035 139 M CB 0.540 33.213 32.600 0.122 0.000 1.484 139 M HN 0.362 nan 8.290 nan 0.000 0.428 140 I N 2.742 123.424 120.570 0.187 0.000 2.371 140 I HA 0.109 4.300 4.170 0.036 0.000 0.290 140 I C 0.530 176.634 176.117 -0.021 0.000 1.028 140 I CA -0.440 60.924 61.300 0.106 0.000 1.345 140 I CB 0.661 38.702 38.000 0.069 0.000 1.407 140 I HN 0.484 nan 8.210 nan 0.000 0.501 141 D N 5.009 125.348 120.400 -0.101 0.000 2.352 141 D HA 0.013 4.674 4.640 0.036 0.000 0.245 141 D C 1.452 177.638 176.300 -0.190 0.000 1.224 141 D CA -0.082 53.673 54.000 -0.408 0.000 0.879 141 D CB 0.994 41.641 40.800 -0.255 0.000 1.057 141 D HN 0.711 nan 8.370 nan 0.000 0.491 142 T N 1.474 115.911 114.554 -0.196 0.000 2.849 142 T HA -0.262 4.109 4.350 0.036 0.000 0.270 142 T C 1.933 176.587 174.700 -0.077 0.000 1.066 142 T CA 1.074 63.117 62.100 -0.096 0.000 1.130 142 T CB -0.261 68.570 68.868 -0.062 0.000 0.864 142 T HN 0.514 nan 8.240 nan 0.000 0.481 143 M N 0.298 119.851 119.600 -0.078 0.000 2.086 143 M HA -0.019 4.482 4.480 0.036 0.000 0.261 143 M C 1.960 178.219 176.300 -0.068 0.000 1.067 143 M CA 1.769 57.036 55.300 -0.056 0.000 1.116 143 M CB -0.199 32.392 32.600 -0.015 0.000 1.348 143 M HN 0.190 nan 8.290 nan 0.000 0.407 144 I N 0.412 120.952 120.570 -0.050 0.000 2.193 144 I HA -0.213 3.978 4.170 0.036 0.000 0.240 144 I C 2.394 178.478 176.117 -0.056 0.000 1.084 144 I CA 1.297 62.578 61.300 -0.032 0.000 1.365 144 I CB -1.410 36.610 38.000 0.034 0.000 1.064 144 I HN 0.311 nan 8.210 nan 0.000 0.410 145 K N 1.594 121.966 120.400 -0.047 0.000 2.002 145 K HA -0.178 4.163 4.320 0.036 0.000 0.209 145 K C 1.509 178.065 176.600 -0.073 0.000 1.048 145 K CA 1.827 58.083 56.287 -0.051 0.000 0.930 145 K CB -0.220 32.258 32.500 -0.036 0.000 0.714 145 K HN 0.186 nan 8.250 nan 0.000 0.438 146 D N -1.685 118.673 120.400 -0.070 0.000 2.346 146 D HA 0.089 4.750 4.640 0.036 0.000 0.206 146 D C 1.455 177.708 176.300 -0.078 0.000 1.001 146 D CA 1.030 54.987 54.000 -0.071 0.000 0.871 146 D CB 0.479 41.246 40.800 -0.055 0.000 0.943 146 D HN 0.437 nan 8.370 nan 0.000 0.518 147 G N -0.248 108.498 108.800 -0.089 0.000 2.720 147 G HA2 0.114 4.096 3.960 0.036 0.000 0.204 147 G HA3 0.114 4.096 3.960 0.036 0.000 0.204 147 G C 1.210 176.031 174.900 -0.132 0.000 1.113 147 G CA -0.084 44.955 45.100 -0.103 0.000 0.805 147 G HN 0.204 nan 8.290 nan 0.000 0.536 148 L N 0.962 122.080 121.223 -0.174 0.000 3.016 148 L HA 0.320 4.682 4.340 0.036 0.000 0.267 148 L C -0.093 176.546 176.870 -0.384 0.000 1.182 148 L CA 0.041 54.699 54.840 -0.303 0.000 0.997 148 L CB 1.166 42.984 42.059 -0.401 0.000 1.354 148 L HN -0.093 nan 8.230 nan 0.000 0.569 149 T N -0.086 114.345 114.554 -0.204 0.000 2.779 149 T HA 0.187 4.558 4.350 0.036 0.000 0.280 149 T C -0.552 174.080 174.700 -0.114 0.000 0.987 149 T CA -0.354 61.667 62.100 -0.131 0.000 0.966 149 T CB 2.035 70.858 68.868 -0.075 0.000 0.933 149 T HN 0.003 nan 8.240 nan 0.000 0.442 150 D N 2.017 122.374 120.400 -0.071 0.000 2.425 150 D HA 0.335 4.997 4.640 0.036 0.000 0.247 150 D C 1.044 177.189 176.300 -0.258 0.000 1.147 150 D CA -0.164 53.769 54.000 -0.111 0.000 0.879 150 D CB 0.731 41.528 40.800 -0.005 0.000 1.179 150 D HN 0.544 nan 8.370 nan 0.000 0.456 151 A N 3.176 125.707 122.820 -0.481 0.000 2.123 151 A HA 0.007 4.348 4.320 0.036 0.000 0.214 151 A C 1.331 178.468 177.584 -0.746 0.000 1.152 151 A CA 0.504 52.166 52.037 -0.626 0.000 0.728 151 A CB -0.396 18.146 19.000 -0.762 0.000 0.814 151 A HN 0.618 nan 8.150 nan 0.000 0.464 152 F N -2.380 117.443 119.950 -0.212 0.000 2.262 152 F HA 0.105 4.653 4.527 0.035 0.000 0.292 152 F C 1.701 177.100 175.800 -0.669 0.000 1.081 152 F CA 0.789 58.538 58.000 -0.418 0.000 1.355 152 F CB -0.565 38.162 39.000 -0.455 0.000 1.069 152 F HN 0.236 nan 8.300 nan 0.000 0.506 153 Y N -0.563 119.604 120.300 -0.221 0.000 2.449 153 Y HA 0.385 4.956 4.550 0.035 0.000 0.254 153 Y C 2.031 177.641 175.900 -0.482 0.000 1.140 153 Y CA 0.144 57.961 58.100 -0.471 0.000 1.272 153 Y CB 0.082 37.925 38.460 -1.028 0.000 1.114 153 Y HN 0.173 nan 8.280 nan 0.000 0.525 154 G N -0.082 108.566 108.800 -0.253 0.000 2.212 154 G HA2 -0.358 3.624 3.960 0.036 0.000 0.266 154 G HA3 -0.358 3.624 3.960 0.036 0.000 0.266 154 G C 0.004 174.900 174.900 -0.006 0.000 0.978 154 G CA 0.599 45.628 45.100 -0.117 0.000 0.632 154 G HN 0.423 nan 8.290 nan 0.000 0.537 155 Y N -0.154 120.205 120.300 0.098 0.000 2.488 155 Y HA 0.813 5.384 4.550 0.035 0.000 0.325 155 Y C 0.631 176.576 175.900 0.076 0.000 1.204 155 Y CA -2.658 55.499 58.100 0.095 0.000 1.229 155 Y CB 0.295 38.807 38.460 0.087 0.000 1.274 155 Y HN 0.278 nan 8.280 nan 0.000 0.493 156 H N 2.375 121.583 119.070 0.230 0.000 2.757 156 H HA 0.065 4.642 4.556 0.036 0.000 0.370 156 H C 1.112 176.411 175.328 -0.048 0.000 1.172 156 H CA 0.140 56.223 56.048 0.059 0.000 1.426 156 H CB 1.044 30.826 29.762 0.033 0.000 1.438 156 H HN 0.832 nan 8.280 nan 0.000 0.612 157 M N 2.835 122.363 119.600 -0.119 0.000 2.195 157 M HA -0.128 4.374 4.480 0.036 0.000 0.260 157 M C 2.329 178.474 176.300 -0.258 0.000 1.066 157 M CA 1.480 56.796 55.300 0.027 0.000 1.089 157 M CB -1.604 31.098 32.600 0.170 0.000 1.377 157 M HN 0.805 nan 8.290 nan 0.000 0.411 158 G N -0.560 107.932 108.800 -0.514 0.000 2.442 158 G HA2 -0.210 3.771 3.960 0.036 0.000 0.219 158 G HA3 -0.210 3.771 3.960 0.036 0.000 0.219 158 G C 1.537 175.845 174.900 -0.987 0.000 1.141 158 G CA 1.549 45.658 45.100 -1.651 0.000 0.763 158 G HN 0.434 nan 8.290 nan 0.000 0.554 159 T N 0.920 115.102 114.554 -0.620 0.000 2.904 159 T HA -0.109 4.262 4.350 0.036 0.000 0.267 159 T C 2.811 177.206 174.700 -0.510 0.000 1.059 159 T CA 1.923 63.709 62.100 -0.523 0.000 1.137 159 T CB -0.476 67.982 68.868 -0.684 0.000 0.879 159 T HN 0.592 nan 8.240 nan 0.000 0.467 160 T N 1.018 115.361 114.554 -0.351 0.000 2.788 160 T HA 0.000 4.372 4.350 0.036 0.000 0.268 160 T C 2.230 176.758 174.700 -0.287 0.000 1.044 160 T CA 1.111 63.092 62.100 -0.200 0.000 1.139 160 T CB -0.507 68.343 68.868 -0.030 0.000 0.867 160 T HN 0.313 nan 8.240 nan 0.000 0.454 161 A N 1.608 124.118 122.820 -0.517 0.000 1.969 161 A HA -0.028 4.313 4.320 0.036 0.000 0.218 161 A C 2.465 179.870 177.584 -0.297 0.000 1.169 161 A CA 1.216 52.953 52.037 -0.499 0.000 0.635 161 A CB -0.438 17.945 19.000 -1.029 0.000 0.810 161 A HN 0.498 nan 8.150 nan 0.000 0.445 162 E N 0.608 120.625 120.200 -0.305 0.000 2.072 162 E HA -0.152 4.220 4.350 0.036 0.000 0.191 162 E C 1.601 178.114 176.600 -0.144 0.000 0.985 162 E CA 1.018 57.309 56.400 -0.181 0.000 0.801 162 E CB -0.425 29.171 29.700 -0.173 0.000 0.750 162 E HN 0.580 nan 8.360 nan 0.000 0.452 163 N N 0.790 119.382 118.700 -0.181 0.000 2.149 163 N HA -0.131 4.631 4.740 0.036 0.000 0.188 163 N C 2.018 177.510 175.510 -0.031 0.000 1.019 163 N CA 0.837 53.819 53.050 -0.114 0.000 0.857 163 N CB -0.427 37.989 38.487 -0.119 0.000 0.997 163 N HN 0.021 nan 8.380 nan 0.000 0.426 164 V N 1.394 121.288 119.914 -0.034 0.000 2.453 164 V HA -0.108 4.034 4.120 0.036 0.000 0.247 164 V C 2.422 178.573 176.094 0.095 0.000 1.048 164 V CA 1.512 63.849 62.300 0.062 0.000 1.049 164 V CB -0.869 30.936 31.823 -0.032 0.000 0.672 164 V HN 0.281 nan 8.190 nan 0.000 0.457 165 A N 0.245 123.068 122.820 0.005 0.000 1.865 165 A HA -0.265 4.077 4.320 0.036 0.000 0.217 165 A C 2.262 179.881 177.584 0.058 0.000 1.191 165 A CA 2.176 54.227 52.037 0.024 0.000 0.623 165 A CB -0.454 18.538 19.000 -0.014 0.000 0.826 165 A HN 0.555 nan 8.150 nan 0.000 0.444 166 K N -0.730 119.684 120.400 0.024 0.000 1.991 166 K HA -0.240 4.101 4.320 0.036 0.000 0.212 166 K C 2.458 179.079 176.600 0.035 0.000 1.049 166 K CA 1.736 58.033 56.287 0.018 0.000 0.932 166 K CB -0.299 32.193 32.500 -0.013 0.000 0.717 166 K HN 0.674 nan 8.250 nan 0.000 0.441 167 Q N -0.107 119.723 119.800 0.050 0.000 2.096 167 Q HA -0.194 4.167 4.340 0.036 0.000 0.204 167 Q C 1.210 177.198 176.000 -0.020 0.000 0.982 167 Q CA 1.700 57.510 55.803 0.011 0.000 0.850 167 Q CB -0.029 28.727 28.738 0.030 0.000 0.901 167 Q HN 0.424 nan 8.270 nan 0.000 0.422 168 W N 1.098 122.373 121.300 -0.042 0.000 3.290 168 W HA 0.176 4.859 4.660 0.037 0.000 0.287 168 W C -0.092 176.409 176.519 -0.030 0.000 1.288 168 W CA 0.086 57.409 57.345 -0.037 0.000 1.725 168 W CB 0.482 29.917 29.460 -0.042 0.000 1.103 168 W HN 0.201 nan 8.180 nan 0.000 0.670 169 Q N 0.239 120.122 119.800 0.139 0.000 2.452 169 Q HA -0.219 4.143 4.340 0.036 0.000 0.318 169 Q C -0.564 175.490 176.000 0.090 0.000 1.386 169 Q CA 0.633 56.485 55.803 0.082 0.000 0.872 169 Q CB -2.558 26.206 28.738 0.043 0.000 1.151 169 Q HN 0.374 nan 8.270 nan 0.000 0.417 170 L N 1.144 122.423 121.223 0.093 0.000 2.257 170 L HA 0.307 4.669 4.340 0.036 0.000 0.290 170 L C 1.151 178.047 176.870 0.043 0.000 1.044 170 L CA -0.439 54.439 54.840 0.063 0.000 0.810 170 L CB 1.158 43.237 42.059 0.034 0.000 1.193 170 L HN 0.257 nan 8.230 nan 0.000 0.425 171 S N 1.990 117.716 115.700 0.043 0.000 2.608 171 S HA 0.185 4.677 4.470 0.036 0.000 0.261 171 S C 0.988 175.612 174.600 0.039 0.000 1.314 171 S CA -0.611 57.611 58.200 0.037 0.000 0.992 171 S CB 1.419 64.640 63.200 0.036 0.000 0.935 171 S HN 0.688 nan 8.310 nan 0.000 0.564 172 R N 0.813 121.334 120.500 0.036 0.000 2.081 172 R HA -0.080 4.282 4.340 0.036 0.000 0.235 172 R C 1.319 177.648 176.300 0.048 0.000 1.131 172 R CA 2.108 58.233 56.100 0.041 0.000 0.960 172 R CB -1.320 29.000 30.300 0.033 0.000 0.856 172 R HN 0.765 nan 8.270 nan 0.000 0.436 173 D N 0.366 120.792 120.400 0.042 0.000 2.104 173 D HA -0.201 4.460 4.640 0.036 0.000 0.194 173 D C 1.666 178.002 176.300 0.060 0.000 0.994 173 D CA 1.706 55.733 54.000 0.045 0.000 0.830 173 D CB -0.309 40.514 40.800 0.038 0.000 0.959 173 D HN 0.555 nan 8.370 nan 0.000 0.452 174 E N 0.371 120.608 120.200 0.062 0.000 2.106 174 E HA -0.198 4.174 4.350 0.036 0.000 0.192 174 E C 1.908 178.574 176.600 0.111 0.000 0.984 174 E CA 0.846 57.295 56.400 0.080 0.000 0.806 174 E CB 0.091 29.830 29.700 0.065 0.000 0.750 174 E HN 0.321 nan 8.360 nan 0.000 0.458 175 Q N 0.097 119.951 119.800 0.092 0.000 2.119 175 Q HA -0.148 4.213 4.340 0.036 0.000 0.201 175 Q C 1.743 177.836 176.000 0.155 0.000 0.972 175 Q CA 1.448 57.318 55.803 0.113 0.000 0.847 175 Q CB 0.090 28.874 28.738 0.076 0.000 0.903 175 Q HN 0.290 nan 8.270 nan 0.000 0.433 176 D N 0.431 120.896 120.400 0.109 0.000 2.144 176 D HA -0.088 4.574 4.640 0.036 0.000 0.200 176 D C 1.752 178.107 176.300 0.091 0.000 0.978 176 D CA 1.212 55.267 54.000 0.091 0.000 0.833 176 D CB -0.172 40.664 40.800 0.061 0.000 0.961 176 D HN 0.239 nan 8.370 nan 0.000 0.470 177 A N 0.250 123.127 122.820 0.096 0.000 1.933 177 A HA -0.166 4.175 4.320 0.036 0.000 0.218 177 A C 2.090 179.726 177.584 0.087 0.000 1.175 177 A CA 0.909 52.993 52.037 0.077 0.000 0.628 177 A CB -0.936 18.110 19.000 0.077 0.000 0.814 177 A HN 0.242 nan 8.150 nan 0.000 0.444 178 F N 0.860 120.821 119.950 0.019 0.000 2.075 178 F HA -0.064 4.484 4.527 0.035 0.000 0.297 178 F C 2.574 178.382 175.800 0.013 0.000 1.113 178 F CA 1.426 59.437 58.000 0.018 0.000 1.218 178 F CB -0.436 38.579 39.000 0.025 0.000 0.984 178 F HN 0.244 nan 8.300 nan 0.000 0.472 179 A N -0.352 122.571 122.820 0.172 0.000 1.933 179 A HA -0.136 4.206 4.320 0.036 0.000 0.218 179 A C 2.212 179.774 177.584 -0.038 0.000 1.175 179 A CA 1.993 54.076 52.037 0.077 0.000 0.628 179 A CB -1.345 17.723 19.000 0.113 0.000 0.814 179 A HN 0.285 nan 8.150 nan 0.000 0.444 180 V N -0.413 119.485 119.914 -0.027 0.000 2.548 180 V HA -0.136 4.006 4.120 0.036 0.000 0.249 180 V C 2.909 178.946 176.094 -0.094 0.000 1.055 180 V CA 1.545 63.814 62.300 -0.052 0.000 1.065 180 V CB -1.029 30.778 31.823 -0.027 0.000 0.681 180 V HN 0.590 nan 8.190 nan 0.000 0.462 181 A N -0.600 122.140 122.820 -0.135 0.000 2.015 181 A HA -0.175 4.166 4.320 0.036 0.000 0.219 181 A C 2.518 179.974 177.584 -0.214 0.000 1.163 181 A CA 1.835 53.770 52.037 -0.170 0.000 0.646 181 A CB -0.545 18.335 19.000 -0.199 0.000 0.806 181 A HN 0.458 nan 8.150 nan 0.000 0.448 182 S N -0.901 114.633 115.700 -0.277 0.000 2.348 182 S HA -0.195 4.296 4.470 0.036 0.000 0.221 182 S C 2.229 176.751 174.600 -0.131 0.000 1.033 182 S CA 1.578 59.636 58.200 -0.237 0.000 1.010 182 S CB -0.341 62.734 63.200 -0.208 0.000 0.891 182 S HN 0.598 nan 8.310 nan 0.000 0.442 183 Q N 1.210 120.939 119.800 -0.117 0.000 2.020 183 Q HA -0.087 4.275 4.340 0.036 0.000 0.202 183 Q C 2.040 177.975 176.000 -0.107 0.000 0.982 183 Q CA 1.743 57.483 55.803 -0.106 0.000 0.838 183 Q CB -1.044 27.633 28.738 -0.103 0.000 0.899 183 Q HN 0.700 nan 8.270 nan 0.000 0.423 184 N N 0.410 119.047 118.700 -0.103 0.000 2.149 184 N HA -0.144 4.618 4.740 0.036 0.000 0.188 184 N C 1.769 177.224 175.510 -0.092 0.000 1.019 184 N CA 0.833 53.825 53.050 -0.098 0.000 0.857 184 N CB 0.014 38.452 38.487 -0.082 0.000 0.997 184 N HN 0.187 nan 8.380 nan 0.000 0.426 185 K N 0.527 120.873 120.400 -0.090 0.000 2.103 185 K HA 0.006 4.347 4.320 0.036 0.000 0.204 185 K C 2.083 178.660 176.600 -0.039 0.000 1.052 185 K CA 0.976 57.218 56.287 -0.076 0.000 0.945 185 K CB -0.004 32.446 32.500 -0.083 0.000 0.722 185 K HN 0.148 nan 8.250 nan 0.000 0.443 186 A N 1.296 124.116 122.820 -0.001 0.000 1.929 186 A HA -0.140 4.201 4.320 0.036 0.000 0.216 186 A C 2.005 179.644 177.584 0.091 0.000 1.176 186 A CA 1.048 53.167 52.037 0.137 0.000 0.628 186 A CB -0.228 18.839 19.000 0.111 0.000 0.816 186 A HN 0.233 nan 8.150 nan 0.000 0.444 187 E N 0.110 120.269 120.200 -0.068 0.000 2.110 187 E HA -0.149 4.223 4.350 0.036 0.000 0.193 187 E C 2.210 178.737 176.600 -0.121 0.000 0.988 187 E CA 1.027 57.316 56.400 -0.186 0.000 0.804 187 E CB -0.165 29.348 29.700 -0.312 0.000 0.745 187 E HN 0.528 nan 8.360 nan 0.000 0.458 188 A N 1.253 124.012 122.820 -0.101 0.000 1.877 188 A HA -0.085 4.257 4.320 0.036 0.000 0.216 188 A C 2.391 179.902 177.584 -0.122 0.000 1.186 188 A CA 1.876 53.856 52.037 -0.095 0.000 0.620 188 A CB -0.656 18.291 19.000 -0.088 0.000 0.822 188 A HN 0.348 nan 8.150 nan 0.000 0.443 189 A N -0.814 121.903 122.820 -0.171 0.000 1.933 189 A HA -0.211 4.130 4.320 0.036 0.000 0.218 189 A C 2.201 179.557 177.584 -0.380 0.000 1.175 189 A CA 1.836 53.653 52.037 -0.366 0.000 0.628 189 A CB -0.592 18.029 19.000 -0.631 0.000 0.814 189 A HN 0.684 nan 8.150 nan 0.000 0.444 190 Q N -0.007 119.722 119.800 -0.118 0.000 2.061 190 Q HA -0.218 4.144 4.340 0.036 0.000 0.204 190 Q C 1.912 177.932 176.000 0.032 0.000 0.984 190 Q CA 2.001 57.868 55.803 0.107 0.000 0.846 190 Q CB -0.155 28.737 28.738 0.256 0.000 0.902 190 Q HN 0.675 nan 8.270 nan 0.000 0.421 191 K N 0.044 120.446 120.400 0.004 0.000 2.148 191 K HA -0.114 4.227 4.320 0.036 0.000 0.204 191 K C 1.218 177.802 176.600 -0.028 0.000 1.050 191 K CA 1.181 57.473 56.287 0.008 0.000 0.942 191 K CB 0.069 32.572 32.500 0.006 0.000 0.724 191 K HN 0.252 nan 8.250 nan 0.000 0.446 192 D N -0.310 120.046 120.400 -0.073 0.000 2.349 192 D HA 0.027 4.689 4.640 0.036 0.000 0.224 192 D C 0.947 177.198 176.300 -0.082 0.000 1.029 192 D CA 0.637 54.591 54.000 -0.076 0.000 0.879 192 D CB 0.510 41.251 40.800 -0.098 0.000 0.906 192 D HN 0.426 nan 8.370 nan 0.000 0.528 193 G N 1.173 109.925 108.800 -0.080 0.000 2.141 193 G HA2 -0.365 3.616 3.960 0.036 0.000 0.242 193 G HA3 -0.365 3.616 3.960 0.036 0.000 0.242 193 G C 1.231 176.061 174.900 -0.116 0.000 0.982 193 G CA 0.072 45.135 45.100 -0.062 0.000 0.662 193 G HN 0.331 nan 8.290 nan 0.000 0.527 194 R N -1.072 119.285 120.500 -0.240 0.000 2.237 194 R HA 0.112 4.474 4.340 0.036 0.000 0.219 194 R C 1.576 177.691 176.300 -0.308 0.000 1.080 194 R CA 1.160 57.071 56.100 -0.315 0.000 0.995 194 R CB -0.216 29.811 30.300 -0.456 0.000 0.875 194 R HN 0.436 nan 8.270 nan 0.000 0.462 195 F N 0.323 120.251 119.950 -0.037 0.000 2.776 195 F HA 0.122 4.668 4.527 0.032 0.000 0.300 195 F C 2.083 177.826 175.800 -0.094 0.000 1.116 195 F CA 0.091 58.061 58.000 -0.051 0.000 1.375 195 F CB -0.100 38.888 39.000 -0.020 0.000 1.109 195 F HN -0.143 nan 8.300 nan 0.000 0.585 196 K N 0.657 121.081 120.400 0.041 0.000 2.057 196 K HA -0.178 4.164 4.320 0.036 0.000 0.207 196 K C 1.467 177.996 176.600 -0.118 0.000 1.049 196 K CA 1.901 58.177 56.287 -0.018 0.000 0.931 196 K CB -0.076 32.411 32.500 -0.021 0.000 0.714 196 K HN 0.033 nan 8.250 nan 0.000 0.440 197 D N 0.763 121.035 120.400 -0.214 0.000 2.097 197 D HA -0.205 4.457 4.640 0.036 0.000 0.195 197 D C 1.871 177.675 176.300 -0.827 0.000 0.989 197 D CA 1.638 55.391 54.000 -0.412 0.000 0.827 197 D CB -0.150 40.404 40.800 -0.410 0.000 0.966 197 D HN 0.587 nan 8.370 nan 0.000 0.456 198 E N 0.455 120.143 120.200 -0.853 0.000 2.216 198 E HA -0.085 4.287 4.350 0.036 0.000 0.192 198 E C 0.772 177.220 176.600 -0.255 0.000 0.988 198 E CA 0.236 56.170 56.400 -0.776 0.000 0.834 198 E CB -0.020 29.508 29.700 -0.287 0.000 0.772 198 E HN 0.219 nan 8.360 nan 0.000 0.479 199 I N 2.490 122.988 120.570 -0.120 0.000 2.441 199 I HA 0.048 4.240 4.170 0.036 0.000 0.287 199 I C -0.240 175.864 176.117 -0.020 0.000 1.049 199 I CA -0.510 60.775 61.300 -0.025 0.000 1.381 199 I CB 1.701 39.717 38.000 0.026 0.000 1.409 199 I HN -0.033 nan 8.210 nan 0.000 0.523 200 V N 9.254 129.180 119.914 0.020 0.000 2.398 200 V HA 0.478 4.620 4.120 0.036 0.000 0.286 200 V C -2.274 173.866 176.094 0.076 0.000 1.026 200 V CA -2.095 60.226 62.300 0.035 0.000 0.868 200 V CB 1.699 33.548 31.823 0.043 0.000 0.982 200 V HN 0.511 nan 8.190 nan 0.000 0.443 201 P HA 0.209 nan 4.420 nan 0.000 0.271 201 P C -1.303 176.075 177.300 0.129 0.000 1.216 201 P CA 0.189 63.349 63.100 0.100 0.000 0.771 201 P CB 0.258 31.986 31.700 0.046 0.000 0.864 202 F N 4.135 124.130 119.950 0.074 0.000 2.436 202 F HA 0.435 4.976 4.527 0.024 0.000 0.340 202 F C -0.533 175.315 175.800 0.079 0.000 1.113 202 F CA -0.941 57.087 58.000 0.046 0.000 1.022 202 F CB 0.786 39.782 39.000 -0.006 0.000 1.128 202 F HN 0.094 nan 8.300 nan 0.000 0.466 203 I N 7.639 127.630 120.570 -0.964 0.000 2.291 203 I HA 0.164 4.355 4.170 0.036 0.000 0.290 203 I C -0.420 175.352 176.117 -0.575 0.000 1.050 203 I CA -0.607 60.361 61.300 -0.553 0.000 1.245 203 I CB 0.792 38.543 38.000 -0.415 0.000 1.405 203 I HN 0.246 nan 8.210 nan 0.000 0.478 204 V N 7.723 127.593 119.914 -0.072 0.000 2.397 204 V HA 0.091 4.233 4.120 0.036 0.000 0.262 204 V C 0.886 177.000 176.094 0.034 0.000 1.047 204 V CA -0.758 61.642 62.300 0.167 0.000 1.003 204 V CB -0.138 31.860 31.823 0.291 0.000 1.037 204 V HN 0.500 nan 8.190 nan 0.000 0.480 205 K N 4.590 124.994 120.400 0.006 0.000 2.378 205 K HA 0.316 4.658 4.320 0.036 0.000 0.288 205 K C 0.551 177.164 176.600 0.021 0.000 1.057 205 K CA 0.200 56.480 56.287 -0.012 0.000 0.971 205 K CB 1.231 33.721 32.500 -0.017 0.000 0.975 205 K HN 0.818 nan 8.250 nan 0.000 0.475 206 G N 1.958 110.765 108.800 0.011 0.000 2.753 206 G HA2 0.332 4.313 3.960 0.036 0.000 0.285 206 G HA3 0.332 4.313 3.960 0.036 0.000 0.285 206 G C 0.680 175.585 174.900 0.008 0.000 1.344 206 G CA -0.476 44.634 45.100 0.017 0.000 1.050 206 G HN 0.495 nan 8.290 nan 0.000 0.532 207 R N -0.688 119.817 120.500 0.008 0.000 2.144 207 R HA 0.203 4.564 4.340 0.036 0.000 0.195 207 R C 0.671 176.972 176.300 0.002 0.000 1.077 207 R CA 0.276 56.379 56.100 0.005 0.000 1.120 207 R CB -0.051 30.253 30.300 0.006 0.000 1.060 207 R HN 0.357 nan 8.270 nan 0.000 0.520 208 K N 1.766 122.167 120.400 0.003 0.000 2.994 208 K HA 0.309 4.650 4.320 0.036 0.000 0.231 208 K C -0.343 176.257 176.600 0.001 0.000 1.174 208 K CA 0.373 56.660 56.287 0.001 0.000 1.221 208 K CB 0.735 33.235 32.500 0.001 0.000 1.166 208 K HN 0.521 nan 8.250 nan 0.000 0.453 209 G N 1.476 110.276 108.800 -0.000 0.000 2.697 209 G HA2 -0.123 3.859 3.960 0.036 0.000 0.684 209 G HA3 -0.123 3.859 3.960 0.036 0.000 0.684 209 G C -1.591 173.309 174.900 -0.001 0.000 1.274 209 G CA -1.106 43.993 45.100 -0.002 0.000 0.806 209 G HN 0.134 nan 8.290 nan 0.000 0.644 210 D N 0.275 120.670 120.400 -0.008 0.000 2.210 210 D HA 0.658 5.320 4.640 0.036 0.000 0.249 210 D C 0.514 176.811 176.300 -0.006 0.000 1.062 210 D CA 0.184 54.176 54.000 -0.013 0.000 0.891 210 D CB 1.627 42.407 40.800 -0.033 0.000 1.186 210 D HN 0.477 nan 8.370 nan 0.000 0.432 211 I N 1.036 121.610 120.570 0.007 0.000 2.436 211 I HA 0.162 4.354 4.170 0.036 0.000 0.289 211 I C 0.068 176.202 176.117 0.029 0.000 1.010 211 I CA -0.526 60.786 61.300 0.021 0.000 1.098 211 I CB 2.084 40.107 38.000 0.038 0.000 1.266 211 I HN 0.016 nan 8.210 nan 0.000 0.434 212 T N 5.729 120.295 114.554 0.020 0.000 2.743 212 T HA 0.395 4.766 4.350 0.036 0.000 0.293 212 T C -0.177 174.569 174.700 0.077 0.000 0.945 212 T CA -0.340 61.777 62.100 0.028 0.000 1.030 212 T CB 0.919 69.790 68.868 0.005 0.000 0.912 212 T HN 0.174 nan 8.240 nan 0.000 0.483 213 V N 4.748 124.760 119.914 0.163 0.000 2.370 213 V HA 0.393 4.535 4.120 0.036 0.000 0.283 213 V C 0.322 176.523 176.094 0.179 0.000 1.023 213 V CA -0.695 61.703 62.300 0.163 0.000 0.857 213 V CB 1.510 33.477 31.823 0.240 0.000 0.985 213 V HN 1.005 nan 8.190 nan 0.000 0.443 214 D N 2.600 123.062 120.400 0.104 0.000 2.594 214 D HA 0.374 5.036 4.640 0.036 0.000 0.256 214 D C -0.063 176.282 176.300 0.074 0.000 1.393 214 D CA 0.158 54.214 54.000 0.094 0.000 0.797 214 D CB 0.921 41.763 40.800 0.070 0.000 1.110 214 D HN 0.568 nan 8.370 nan 0.000 0.495 215 A N 0.082 122.937 122.820 0.058 0.000 2.393 215 A HA 0.491 4.833 4.320 0.036 0.000 0.306 215 A C -0.889 176.706 177.584 0.019 0.000 1.050 215 A CA -0.761 51.307 52.037 0.052 0.000 0.724 215 A CB 1.252 20.287 19.000 0.058 0.000 1.248 215 A HN -0.008 nan 8.150 nan 0.000 0.424 216 D N 2.267 122.671 120.400 0.007 0.000 2.368 216 D HA 0.053 4.714 4.640 0.036 0.000 0.268 216 D C 1.181 177.496 176.300 0.024 0.000 1.298 216 D CA 0.502 54.488 54.000 -0.024 0.000 0.938 216 D CB 0.910 41.634 40.800 -0.127 0.000 1.101 216 D HN 0.767 nan 8.370 nan 0.000 0.509 217 E N 2.029 122.234 120.200 0.007 0.000 2.435 217 E HA -0.192 4.180 4.350 0.036 0.000 0.195 217 E C 1.238 177.909 176.600 0.118 0.000 1.029 217 E CA 0.260 56.678 56.400 0.030 0.000 0.865 217 E CB -0.085 29.592 29.700 -0.039 0.000 0.833 217 E HN 0.447 nan 8.360 nan 0.000 0.510 218 Y N 1.996 122.284 120.300 -0.021 0.000 2.457 218 Y HA 0.166 4.737 4.550 0.035 0.000 0.292 218 Y C 0.638 176.555 175.900 0.028 0.000 1.125 218 Y CA -0.488 57.614 58.100 0.003 0.000 1.254 218 Y CB 0.143 38.600 38.460 -0.005 0.000 1.012 218 Y HN -0.103 nan 8.280 nan 0.000 0.555 219 I N 4.269 124.858 120.570 0.033 0.000 2.821 219 I HA -0.120 4.071 4.170 0.036 0.000 0.294 219 I C 0.182 176.310 176.117 0.019 0.000 1.210 219 I CA 0.584 61.866 61.300 -0.029 0.000 1.430 219 I CB 0.164 38.175 38.000 0.018 0.000 1.356 219 I HN 0.113 nan 8.210 nan 0.000 0.563 220 R N 5.210 125.664 120.500 -0.077 0.000 2.349 220 R HA 0.469 4.831 4.340 0.036 0.000 0.299 220 R C -0.912 175.399 176.300 0.017 0.000 1.027 220 R CA -0.905 55.207 56.100 0.019 0.000 0.958 220 R CB 0.605 30.869 30.300 -0.060 0.000 1.047 220 R HN 0.463 nan 8.270 nan 0.000 0.468 221 H N 0.395 119.437 119.070 -0.046 0.000 2.502 221 H HA 0.271 4.848 4.556 0.035 0.000 0.327 221 H C 1.004 176.314 175.328 -0.030 0.000 1.099 221 H CA 0.584 56.614 56.048 -0.030 0.000 1.323 221 H CB 1.589 31.339 29.762 -0.020 0.000 1.450 221 H HN 0.979 nan 8.280 nan 0.000 0.502 222 G N 1.870 110.684 108.800 0.022 0.000 2.273 222 G HA2 -0.176 3.806 3.960 0.036 0.000 0.280 222 G HA3 -0.176 3.806 3.960 0.036 0.000 0.280 222 G C 0.395 175.292 174.900 -0.005 0.000 1.047 222 G CA 0.072 45.178 45.100 0.009 0.000 0.869 222 G HN 0.906 nan 8.290 nan 0.000 0.502 223 A N 0.148 122.952 122.820 -0.027 0.000 2.511 223 A HA 0.654 4.996 4.320 0.036 0.000 0.242 223 A C 1.033 178.604 177.584 -0.022 0.000 1.069 223 A CA 1.258 53.277 52.037 -0.029 0.000 0.763 223 A CB 0.277 19.246 19.000 -0.050 0.000 1.001 223 A HN 1.966 nan 8.150 nan 0.000 0.498 224 T N 0.495 115.040 114.554 -0.014 0.000 2.918 224 T HA 0.460 4.832 4.350 0.036 0.000 0.286 224 T C 0.769 175.466 174.700 -0.006 0.000 1.026 224 T CA -0.657 61.438 62.100 -0.009 0.000 1.031 224 T CB 1.101 69.966 68.868 -0.005 0.000 1.046 224 T HN 0.484 nan 8.240 nan 0.000 0.479 225 L N 1.171 122.393 121.223 -0.003 0.000 2.056 225 L HA 0.051 4.413 4.340 0.036 0.000 0.207 225 L C 1.966 178.840 176.870 0.006 0.000 1.078 225 L CA 1.883 56.726 54.840 0.004 0.000 0.749 225 L CB -1.010 41.053 42.059 0.007 0.000 0.901 225 L HN 0.768 nan 8.230 nan 0.000 0.433 226 D N -0.742 119.660 120.400 0.004 0.000 2.092 226 D HA -0.194 4.467 4.640 0.036 0.000 0.193 226 D C 2.356 178.658 176.300 0.005 0.000 0.994 226 D CA 1.821 55.824 54.000 0.005 0.000 0.828 226 D CB -0.240 40.562 40.800 0.003 0.000 0.963 226 D HN 0.538 nan 8.370 nan 0.000 0.450 227 S N 0.004 115.705 115.700 0.002 0.000 2.399 227 S HA -0.184 4.307 4.470 0.036 0.000 0.231 227 S C 1.971 176.574 174.600 0.004 0.000 1.022 227 S CA 1.045 59.246 58.200 0.002 0.000 0.983 227 S CB -0.245 62.954 63.200 -0.001 0.000 0.803 227 S HN 0.096 nan 8.310 nan 0.000 0.480 228 M N 2.784 122.388 119.600 0.007 0.000 2.099 228 M HA 0.238 4.740 4.480 0.036 0.000 0.262 228 M C 2.220 178.531 176.300 0.018 0.000 1.067 228 M CA 1.614 56.922 55.300 0.014 0.000 1.124 228 M CB -1.062 31.549 32.600 0.017 0.000 1.353 228 M HN 0.386 nan 8.290 nan 0.000 0.410 229 A N -0.664 122.166 122.820 0.017 0.000 2.070 229 A HA -0.145 4.197 4.320 0.036 0.000 0.220 229 A C 2.026 179.618 177.584 0.012 0.000 1.159 229 A CA 1.585 53.633 52.037 0.017 0.000 0.656 229 A CB -0.674 18.336 19.000 0.016 0.000 0.800 229 A HN 0.612 nan 8.150 nan 0.000 0.453 230 K N -0.711 119.694 120.400 0.008 0.000 2.404 230 K HA 0.297 4.639 4.320 0.036 0.000 0.194 230 K C -0.175 176.427 176.600 0.003 0.000 1.023 230 K CA -0.267 56.023 56.287 0.005 0.000 1.094 230 K CB 0.044 32.546 32.500 0.003 0.000 0.841 230 K HN 0.403 nan 8.250 nan 0.000 0.523 231 L N 1.676 122.901 121.223 0.004 0.000 2.461 231 L HA 0.086 4.447 4.340 0.036 0.000 0.272 231 L C 0.413 177.280 176.870 -0.006 0.000 1.197 231 L CA -0.112 54.728 54.840 -0.001 0.000 0.836 231 L CB 0.415 42.477 42.059 0.005 0.000 1.105 231 L HN 0.011 nan 8.230 nan 0.000 0.477 232 R N 2.467 122.956 120.500 -0.018 0.000 2.500 232 R HA 0.332 4.694 4.340 0.036 0.000 0.277 232 R C -2.297 173.977 176.300 -0.043 0.000 1.026 232 R CA -1.490 54.595 56.100 -0.025 0.000 1.058 232 R CB 0.576 30.857 30.300 -0.031 0.000 1.078 232 R HN 0.320 nan 8.270 nan 0.000 0.509 233 P HA -0.041 nan 4.420 nan 0.000 0.262 233 P C -0.568 176.654 177.300 -0.129 0.000 1.182 233 P CA 0.413 63.484 63.100 -0.048 0.000 0.761 233 P CB 0.977 32.665 31.700 -0.020 0.000 0.795 234 A N 2.227 124.898 122.820 -0.248 0.000 2.081 234 A HA 0.063 4.405 4.320 0.036 0.000 0.214 234 A C 0.929 178.031 177.584 -0.803 0.000 1.158 234 A CA 1.062 52.749 52.037 -0.584 0.000 0.724 234 A CB -0.665 17.812 19.000 -0.872 0.000 0.826 234 A HN 0.518 nan 8.150 nan 0.000 0.463 235 F N -1.367 118.538 119.950 -0.074 0.000 2.784 235 F HA 0.268 4.816 4.527 0.035 0.000 0.316 235 F C 0.139 175.895 175.800 -0.073 0.000 1.026 235 F CA -0.585 57.359 58.000 -0.093 0.000 1.188 235 F CB 0.664 39.577 39.000 -0.145 0.000 0.999 235 F HN 0.063 nan 8.300 nan 0.000 0.605 236 D N 0.576 121.028 120.400 0.086 0.000 2.462 236 D HA 0.212 4.874 4.640 0.036 0.000 0.245 236 D C 0.835 177.139 176.300 0.008 0.000 1.122 236 D CA -0.162 53.856 54.000 0.030 0.000 0.864 236 D CB 1.513 42.316 40.800 0.005 0.000 1.098 236 D HN -0.268 nan 8.370 nan 0.000 0.541 237 K N 1.791 122.192 120.400 0.002 0.000 2.189 237 K HA -0.198 4.144 4.320 0.036 0.000 0.207 237 K C 1.027 177.624 176.600 -0.005 0.000 1.046 237 K CA 1.380 57.663 56.287 -0.007 0.000 0.928 237 K CB -0.050 32.447 32.500 -0.004 0.000 0.720 237 K HN 0.701 nan 8.250 nan 0.000 0.458 238 E N -0.914 119.285 120.200 -0.002 0.000 2.939 238 E HA 0.265 4.637 4.350 0.036 0.000 0.215 238 E C 0.497 177.096 176.600 -0.001 0.000 1.025 238 E CA -0.380 56.019 56.400 -0.002 0.000 1.259 238 E CB 0.256 29.956 29.700 -0.001 0.000 1.228 238 E HN 0.097 nan 8.360 nan 0.000 0.443 239 G N -0.067 108.734 108.800 0.002 0.000 2.510 239 G HA2 0.187 4.169 3.960 0.036 0.000 0.280 239 G HA3 0.187 4.169 3.960 0.036 0.000 0.280 239 G C 0.261 175.169 174.900 0.014 0.000 1.386 239 G CA -0.041 45.063 45.100 0.007 0.000 1.047 239 G HN 0.125 nan 8.290 nan 0.000 0.527 240 T N -1.368 113.200 114.554 0.023 0.000 2.969 240 T HA 0.218 4.590 4.350 0.036 0.000 0.258 240 T C 0.375 175.110 174.700 0.058 0.000 0.962 240 T CA -0.113 62.006 62.100 0.032 0.000 0.903 240 T CB 0.208 69.088 68.868 0.020 0.000 1.177 240 T HN 0.153 nan 8.240 nan 0.000 0.511 241 V N 3.729 123.694 119.914 0.085 0.000 2.498 241 V HA 0.532 4.674 4.120 0.036 0.000 0.279 241 V C 0.723 176.911 176.094 0.157 0.000 1.048 241 V CA -0.247 62.151 62.300 0.164 0.000 0.967 241 V CB 1.057 33.010 31.823 0.216 0.000 0.988 241 V HN 0.576 nan 8.190 nan 0.000 0.473 242 T N 1.781 116.427 114.554 0.153 0.000 2.773 242 T HA 0.680 5.051 4.350 0.036 0.000 0.278 242 T C 1.043 175.801 174.700 0.097 0.000 1.011 242 T CA -0.032 62.106 62.100 0.065 0.000 1.014 242 T CB 1.870 70.762 68.868 0.039 0.000 1.293 242 T HN 0.578 nan 8.240 nan 0.000 0.554 243 A N -0.085 122.749 122.820 0.022 0.000 2.015 243 A HA 0.274 4.616 4.320 0.036 0.000 0.219 243 A C 2.261 179.896 177.584 0.085 0.000 1.163 243 A CA 1.668 53.737 52.037 0.053 0.000 0.646 243 A CB -1.539 17.476 19.000 0.025 0.000 0.806 243 A HN 1.093 nan 8.150 nan 0.000 0.448 244 G N 0.819 109.658 108.800 0.065 0.000 2.403 244 G HA2 -0.185 3.797 3.960 0.036 0.000 0.216 244 G HA3 -0.185 3.797 3.960 0.036 0.000 0.216 244 G C 1.067 176.018 174.900 0.084 0.000 1.154 244 G CA 1.082 46.215 45.100 0.054 0.000 0.784 244 G HN 0.761 nan 8.290 nan 0.000 0.538 245 N N 0.156 118.931 118.700 0.125 0.000 2.235 245 N HA 0.464 5.225 4.740 0.036 0.000 0.209 245 N C 0.287 175.930 175.510 0.222 0.000 1.122 245 N CA 0.220 53.369 53.050 0.165 0.000 0.845 245 N CB 0.424 39.007 38.487 0.159 0.000 1.004 245 N HN 0.290 nan 8.380 nan 0.000 0.499 246 A N 0.076 123.027 122.820 0.219 0.000 2.311 246 A HA 0.716 5.057 4.320 0.036 0.000 0.334 246 A C 0.454 178.052 177.584 0.023 0.000 1.139 246 A CA -0.502 51.645 52.037 0.183 0.000 0.830 246 A CB 0.694 19.925 19.000 0.384 0.000 1.234 246 A HN 0.390 nan 8.150 nan 0.000 0.483 247 S N 0.298 115.876 115.700 -0.203 0.000 2.612 247 S HA 0.541 5.032 4.470 0.036 0.000 0.253 247 S C 0.661 175.303 174.600 0.069 0.000 1.346 247 S CA 0.055 58.228 58.200 -0.046 0.000 0.976 247 S CB 0.367 63.489 63.200 -0.130 0.000 0.949 247 S HN 1.520 nan 8.310 nan 0.000 0.584 248 G N -0.971 107.887 108.800 0.097 0.000 2.795 248 G HA2 0.615 4.597 3.960 0.036 0.000 0.267 248 G HA3 0.615 4.597 3.960 0.036 0.000 0.267 248 G C -1.142 173.641 174.900 -0.195 0.000 1.362 248 G CA -1.289 43.773 45.100 -0.063 0.000 1.048 248 G HN 0.710 nan 8.290 nan 0.000 0.547 249 L N 0.801 121.833 121.223 -0.319 0.000 2.287 249 L HA 0.475 4.837 4.340 0.036 0.000 0.287 249 L C -0.473 176.237 176.870 -0.266 0.000 1.022 249 L CA -0.554 54.058 54.840 -0.379 0.000 0.814 249 L CB 1.461 42.994 42.059 -0.877 0.000 1.217 249 L HN 0.458 nan 8.230 nan 0.000 0.420 250 N N 0.961 119.564 118.700 -0.162 0.000 2.902 250 N HA 0.533 5.294 4.740 0.036 0.000 0.268 250 N C -1.778 173.738 175.510 0.010 0.000 1.450 250 N CA -0.871 52.125 53.050 -0.090 0.000 0.819 250 N CB 1.866 40.263 38.487 -0.151 0.000 1.540 250 N HN 0.402 nan 8.380 nan 0.000 0.545 251 D N -0.630 119.805 120.400 0.059 0.000 2.619 251 D HA 0.729 5.391 4.640 0.036 0.000 0.241 251 D C -0.265 176.114 176.300 0.132 0.000 1.087 251 D CA -0.353 53.706 54.000 0.099 0.000 0.851 251 D CB 1.968 42.883 40.800 0.191 0.000 1.474 251 D HN 0.640 nan 8.370 nan 0.000 0.478 252 G N -0.705 108.103 108.800 0.012 0.000 2.322 252 G HA2 0.637 4.619 3.960 0.036 0.000 0.295 252 G HA3 0.637 4.619 3.960 0.036 0.000 0.295 252 G C -2.006 172.827 174.900 -0.111 0.000 1.369 252 G CA -0.238 44.837 45.100 -0.040 0.000 0.821 252 G HN 0.633 nan 8.290 nan 0.000 0.536 253 A N -1.348 121.403 122.820 -0.115 0.000 2.572 253 A HA 1.130 5.472 4.320 0.036 0.000 0.295 253 A C -0.347 177.208 177.584 -0.049 0.000 1.072 253 A CA 0.315 52.294 52.037 -0.097 0.000 0.691 253 A CB 1.528 20.446 19.000 -0.136 0.000 1.291 253 A HN 2.612 nan 8.150 nan 0.000 0.404 254 A N -0.233 122.568 122.820 -0.032 0.000 2.604 254 A HA 1.056 5.397 4.320 0.036 0.000 0.295 254 A C -0.533 177.046 177.584 -0.008 0.000 1.067 254 A CA 0.099 52.136 52.037 -0.000 0.000 0.683 254 A CB 1.091 20.101 19.000 0.016 0.000 1.281 254 A HN 2.754 nan 8.150 nan 0.000 0.407 255 A N -0.403 122.424 122.820 0.013 0.000 2.586 255 A HA 1.020 5.361 4.320 0.036 0.000 0.290 255 A C -0.636 176.959 177.584 0.019 0.000 1.086 255 A CA 0.025 52.061 52.037 -0.001 0.000 0.665 255 A CB 0.694 19.683 19.000 -0.019 0.000 1.279 255 A HN 2.655 nan 8.150 nan 0.000 0.423 256 A N 0.019 122.834 122.820 -0.007 0.000 2.454 256 A HA 0.765 5.107 4.320 0.036 0.000 0.302 256 A C -1.173 176.401 177.584 -0.018 0.000 1.079 256 A CA -0.428 51.604 52.037 -0.008 0.000 0.731 256 A CB 1.298 20.284 19.000 -0.023 0.000 1.299 256 A HN 1.681 nan 8.150 nan 0.000 0.413 257 L N 3.261 124.478 121.223 -0.010 0.000 2.280 257 L HA 0.547 4.908 4.340 0.036 0.000 0.287 257 L C -1.512 175.348 176.870 -0.017 0.000 1.023 257 L CA -0.767 54.066 54.840 -0.011 0.000 0.819 257 L CB 0.684 42.743 42.059 0.001 0.000 1.212 257 L HN 0.544 nan 8.230 nan 0.000 0.420 258 L N 6.029 127.239 121.223 -0.021 0.000 2.330 258 L HA 0.682 5.044 4.340 0.036 0.000 0.271 258 L C 0.051 176.914 176.870 -0.011 0.000 1.013 258 L CA -0.518 54.310 54.840 -0.019 0.000 0.816 258 L CB 1.537 43.580 42.059 -0.028 0.000 1.287 258 L HN 0.826 nan 8.230 nan 0.000 0.435 259 M N -0.483 119.113 119.600 -0.006 0.000 3.084 259 M HA 0.507 5.009 4.480 0.036 0.000 0.273 259 M C -0.417 175.884 176.300 0.002 0.000 1.242 259 M CA -0.789 54.511 55.300 -0.001 0.000 0.819 259 M CB 1.955 34.556 32.600 0.002 0.000 1.625 259 M HN 0.426 nan 8.290 nan 0.000 0.493 260 S N -0.425 115.279 115.700 0.005 0.000 2.585 260 S HA 0.144 4.635 4.470 0.036 0.000 0.273 260 S C 0.650 175.255 174.600 0.008 0.000 1.339 260 S CA 0.386 58.591 58.200 0.008 0.000 1.028 260 S CB 1.284 64.490 63.200 0.010 0.000 0.906 260 S HN 0.951 nan 8.310 nan 0.000 0.528 261 E N 1.927 122.134 120.200 0.010 0.000 2.077 261 E HA -0.156 4.216 4.350 0.036 0.000 0.193 261 E C 2.113 178.719 176.600 0.011 0.000 0.989 261 E CA 1.205 57.612 56.400 0.011 0.000 0.800 261 E CB -0.604 29.105 29.700 0.015 0.000 0.746 261 E HN 0.875 nan 8.360 nan 0.000 0.452 262 A N 1.015 123.842 122.820 0.011 0.000 1.933 262 A HA -0.247 4.095 4.320 0.036 0.000 0.218 262 A C 2.031 179.620 177.584 0.009 0.000 1.175 262 A CA 1.828 53.872 52.037 0.011 0.000 0.628 262 A CB -0.612 18.394 19.000 0.011 0.000 0.814 262 A HN 0.454 nan 8.150 nan 0.000 0.444 263 E N 0.176 120.381 120.200 0.009 0.000 2.072 263 E HA -0.026 4.346 4.350 0.036 0.000 0.191 263 E C 1.971 178.576 176.600 0.007 0.000 0.985 263 E CA 1.422 57.827 56.400 0.008 0.000 0.801 263 E CB -0.408 29.297 29.700 0.008 0.000 0.750 263 E HN 0.447 nan 8.360 nan 0.000 0.452 264 A N 0.616 123.440 122.820 0.007 0.000 1.883 264 A HA -0.250 4.092 4.320 0.036 0.000 0.217 264 A C 2.466 180.054 177.584 0.007 0.000 1.186 264 A CA 2.245 54.285 52.037 0.006 0.000 0.624 264 A CB -1.273 17.730 19.000 0.005 0.000 0.822 264 A HN 0.413 nan 8.150 nan 0.000 0.444 265 S N -0.237 115.467 115.700 0.008 0.000 2.356 265 S HA -0.227 4.265 4.470 0.036 0.000 0.223 265 S C 2.142 176.747 174.600 0.008 0.000 1.032 265 S CA 1.523 59.728 58.200 0.008 0.000 1.005 265 S CB -0.432 62.773 63.200 0.009 0.000 0.867 265 S HN 0.623 nan 8.310 nan 0.000 0.449 266 R N 0.402 120.907 120.500 0.008 0.000 2.120 266 R HA 0.069 4.431 4.340 0.036 0.000 0.234 266 R C 2.431 178.735 176.300 0.008 0.000 1.123 266 R CA 1.405 57.510 56.100 0.008 0.000 0.975 266 R CB -0.271 30.034 30.300 0.008 0.000 0.866 266 R HN 0.436 nan 8.270 nan 0.000 0.446 267 R N -0.202 120.303 120.500 0.008 0.000 2.310 267 R HA 0.074 4.435 4.340 0.036 0.000 0.202 267 R C 0.828 177.133 176.300 0.008 0.000 0.933 267 R CA 0.500 56.605 56.100 0.008 0.000 1.054 267 R CB 0.476 30.781 30.300 0.008 0.000 0.985 267 R HN 0.378 nan 8.270 nan 0.000 0.489 268 G N 1.653 110.458 108.800 0.008 0.000 2.160 268 G HA2 -0.283 3.699 3.960 0.036 0.000 0.251 268 G HA3 -0.283 3.699 3.960 0.036 0.000 0.251 268 G C 0.125 175.030 174.900 0.009 0.000 1.008 268 G CA -0.066 45.039 45.100 0.009 0.000 0.724 268 G HN 0.256 nan 8.290 nan 0.000 0.514 269 I N 0.081 120.656 120.570 0.008 0.000 2.428 269 I HA 0.262 4.454 4.170 0.036 0.000 0.289 269 I C 0.497 176.617 176.117 0.006 0.000 1.019 269 I CA -0.637 60.667 61.300 0.008 0.000 1.351 269 I CB 1.463 39.468 38.000 0.007 0.000 1.412 269 I HN -0.061 nan 8.210 nan 0.000 0.513 270 Q N 7.868 127.671 119.800 0.005 0.000 2.456 270 Q HA 0.371 4.732 4.340 0.036 0.000 0.234 270 Q C -2.359 173.636 176.000 -0.008 0.000 1.061 270 Q CA -2.130 53.674 55.803 0.001 0.000 0.896 270 Q CB 0.601 29.342 28.738 0.005 0.000 1.233 270 Q HN 0.257 nan 8.270 nan 0.000 0.506 271 P HA 0.048 nan 4.420 nan 0.000 0.272 271 P C 0.466 177.737 177.300 -0.048 0.000 1.230 271 P CA -0.537 62.547 63.100 -0.027 0.000 0.788 271 P CB 0.887 32.577 31.700 -0.017 0.000 0.949 272 L N 0.153 121.323 121.223 -0.087 0.000 2.478 272 L HA 0.280 4.642 4.340 0.036 0.000 0.223 272 L C 1.214 178.031 176.870 -0.089 0.000 1.140 272 L CA 1.196 55.952 54.840 -0.140 0.000 0.842 272 L CB -1.452 40.456 42.059 -0.252 0.000 0.953 272 L HN 0.746 nan 8.230 nan 0.000 0.452 273 G N -1.108 107.664 108.800 -0.047 0.000 2.340 273 G HA2 0.225 4.207 3.960 0.036 0.000 0.300 273 G HA3 0.225 4.207 3.960 0.036 0.000 0.300 273 G C -1.291 173.613 174.900 0.007 0.000 1.488 273 G CA -0.991 44.103 45.100 -0.009 0.000 0.878 273 G HN -0.028 nan 8.290 nan 0.000 0.618 274 R N 0.409 120.930 120.500 0.035 0.000 2.294 274 R HA 0.636 4.997 4.340 0.036 0.000 0.319 274 R C -0.215 176.113 176.300 0.046 0.000 0.984 274 R CA -0.811 55.314 56.100 0.041 0.000 0.861 274 R CB 0.703 31.036 30.300 0.055 0.000 1.104 274 R HN 0.411 nan 8.270 nan 0.000 0.451 275 I N 6.124 126.712 120.570 0.030 0.000 2.363 275 I HA -0.019 4.173 4.170 0.036 0.000 0.292 275 I C 1.318 177.446 176.117 0.019 0.000 1.075 275 I CA -0.117 61.201 61.300 0.030 0.000 1.333 275 I CB 1.650 39.664 38.000 0.024 0.000 1.415 275 I HN 0.618 nan 8.210 nan 0.000 0.502 276 V N 4.886 124.786 119.914 -0.023 0.000 2.992 276 V HA 0.147 4.289 4.120 0.036 0.000 0.250 276 V C 0.695 176.710 176.094 -0.133 0.000 1.090 276 V CA 1.418 63.654 62.300 -0.106 0.000 1.101 276 V CB 0.227 31.948 31.823 -0.169 0.000 0.743 276 V HN 0.841 nan 8.190 nan 0.000 0.468 277 S N -0.911 114.738 115.700 -0.086 0.000 2.643 277 S HA 0.599 5.090 4.470 0.036 0.000 0.266 277 S C -1.356 173.324 174.600 0.133 0.000 1.130 277 S CA -0.289 57.893 58.200 -0.030 0.000 0.817 277 S CB 1.163 64.243 63.200 -0.199 0.000 1.107 277 S HN 1.288 nan 8.310 nan 0.000 0.471 278 W N -0.184 121.072 121.300 -0.073 0.000 2.959 278 W HA 0.860 5.545 4.660 0.042 0.000 0.358 278 W C -1.571 174.934 176.519 -0.023 0.000 1.228 278 W CA -0.831 56.492 57.345 -0.037 0.000 1.183 278 W CB 0.803 30.253 29.460 -0.017 0.000 1.467 278 W HN 1.610 nan 8.180 nan 0.000 0.578 279 A N 0.724 123.394 122.820 -0.250 0.000 2.586 279 A HA 0.684 5.026 4.320 0.036 0.000 0.291 279 A C -1.645 175.873 177.584 -0.111 0.000 1.062 279 A CA -0.333 51.335 52.037 -0.616 0.000 0.666 279 A CB 1.440 20.224 19.000 -0.359 0.000 1.281 279 A HN 0.896 nan 8.150 nan 0.000 0.421 280 T N 0.061 114.519 114.554 -0.160 0.000 2.971 280 T HA 0.638 5.009 4.350 0.036 0.000 0.304 280 T C -1.647 173.055 174.700 0.003 0.000 1.038 280 T CA -0.227 61.919 62.100 0.076 0.000 1.007 280 T CB 1.084 70.110 68.868 0.264 0.000 1.055 280 T HN 1.362 nan 8.240 nan 0.000 0.451 281 V N 2.866 122.794 119.914 0.024 0.000 3.049 281 V HA 0.869 5.011 4.120 0.036 0.000 0.309 281 V C 0.704 176.819 176.094 0.034 0.000 1.148 281 V CA -0.811 61.495 62.300 0.010 0.000 0.990 281 V CB 2.280 34.098 31.823 -0.008 0.000 1.039 281 V HN 1.060 nan 8.190 nan 0.000 0.430 282 G N 0.715 109.531 108.800 0.027 0.000 2.461 282 G HA2 0.795 4.777 3.960 0.036 0.000 0.329 282 G HA3 0.795 4.777 3.960 0.036 0.000 0.329 282 G C -0.665 174.251 174.900 0.027 0.000 1.170 282 G CA -0.207 44.913 45.100 0.033 0.000 0.935 282 G HN 1.255 nan 8.290 nan 0.000 0.492 283 V N -2.247 117.689 119.914 0.036 0.000 3.165 283 V HA 0.604 4.746 4.120 0.036 0.000 0.309 283 V C -0.787 175.332 176.094 0.040 0.000 1.267 283 V CA -1.261 61.062 62.300 0.038 0.000 1.067 283 V CB 1.772 33.626 31.823 0.051 0.000 1.082 283 V HN 0.600 nan 8.190 nan 0.000 0.451 284 D N 1.219 121.645 120.400 0.044 0.000 2.383 284 D HA 0.294 4.955 4.640 0.036 0.000 0.252 284 D C -1.758 174.598 176.300 0.093 0.000 1.166 284 D CA -1.315 52.717 54.000 0.053 0.000 0.879 284 D CB 2.011 42.838 40.800 0.046 0.000 1.164 284 D HN 0.363 nan 8.370 nan 0.000 0.462 285 P HA -0.153 nan 4.420 nan 0.000 0.217 285 P C 0.999 178.422 177.300 0.204 0.000 1.148 285 P CA 1.373 64.611 63.100 0.230 0.000 0.828 285 P CB 0.264 32.207 31.700 0.405 0.000 0.783 286 K N -0.545 119.931 120.400 0.127 0.000 2.209 286 K HA -0.038 4.304 4.320 0.036 0.000 0.204 286 K C 0.935 177.557 176.600 0.037 0.000 1.048 286 K CA 1.378 57.676 56.287 0.019 0.000 0.940 286 K CB -0.213 32.191 32.500 -0.159 0.000 0.729 286 K HN 0.179 nan 8.250 nan 0.000 0.451 287 V N -0.929 119.016 119.914 0.053 0.000 2.727 287 V HA 0.114 4.256 4.120 0.036 0.000 0.336 287 V C 0.992 177.123 176.094 0.063 0.000 1.228 287 V CA -0.539 61.790 62.300 0.047 0.000 1.270 287 V CB 0.056 31.918 31.823 0.066 0.000 1.486 287 V HN 0.122 nan 8.190 nan 0.000 0.638 288 M N 0.931 120.578 119.600 0.079 0.000 2.192 288 M HA 0.046 4.547 4.480 0.036 0.000 0.259 288 M C 1.736 178.084 176.300 0.079 0.000 1.071 288 M CA 2.705 58.060 55.300 0.092 0.000 1.082 288 M CB -1.465 31.206 32.600 0.118 0.000 1.373 288 M HN 0.340 nan 8.290 nan 0.000 0.408 289 G N -0.320 108.518 108.800 0.062 0.000 2.535 289 G HA2 -0.127 3.855 3.960 0.036 0.000 0.218 289 G HA3 -0.127 3.855 3.960 0.036 0.000 0.218 289 G C 1.473 176.378 174.900 0.007 0.000 1.122 289 G CA 1.147 46.277 45.100 0.050 0.000 0.769 289 G HN 0.739 nan 8.290 nan 0.000 0.549 290 T N -2.594 111.971 114.554 0.019 0.000 3.107 290 T HA 0.279 4.650 4.350 0.036 0.000 0.249 290 T C 2.284 177.003 174.700 0.032 0.000 1.096 290 T CA 0.911 63.018 62.100 0.013 0.000 1.012 290 T CB 0.436 69.354 68.868 0.084 0.000 0.977 290 T HN 0.135 nan 8.240 nan 0.000 0.527 291 G N 3.000 111.829 108.800 0.048 0.000 2.556 291 G HA2 -0.184 3.797 3.960 0.036 0.000 0.220 291 G HA3 -0.184 3.797 3.960 0.036 0.000 0.220 291 G C -0.547 174.383 174.900 0.050 0.000 1.156 291 G CA 0.903 46.036 45.100 0.055 0.000 0.766 291 G HN 0.472 nan 8.290 nan 0.000 0.583 292 P HA -0.061 nan 4.420 nan 0.000 0.219 292 P C 1.839 179.157 177.300 0.029 0.000 1.146 292 P CA 0.668 63.810 63.100 0.069 0.000 0.808 292 P CB -0.058 31.700 31.700 0.096 0.000 0.779 293 I N 0.691 121.254 120.570 -0.012 0.000 2.058 293 I HA -0.178 4.014 4.170 0.036 0.000 0.235 293 I C -0.359 175.741 176.117 -0.028 0.000 1.053 293 I CA 2.111 63.381 61.300 -0.050 0.000 1.313 293 I CB -2.211 35.773 38.000 -0.026 0.000 1.039 293 I HN 0.033 nan 8.210 nan 0.000 0.396 294 P HA -0.147 nan 4.420 nan 0.000 0.217 294 P C 1.371 178.667 177.300 -0.007 0.000 1.150 294 P CA 2.034 65.129 63.100 -0.007 0.000 0.832 294 P CB -0.067 31.633 31.700 0.001 0.000 0.787 295 A N 0.121 122.949 122.820 0.012 0.000 1.873 295 A HA -0.121 4.221 4.320 0.036 0.000 0.215 295 A C 2.452 180.054 177.584 0.030 0.000 1.186 295 A CA 2.103 54.151 52.037 0.018 0.000 0.616 295 A CB -1.468 17.566 19.000 0.057 0.000 0.823 295 A HN 0.171 nan 8.150 nan 0.000 0.442 296 S N -0.328 115.408 115.700 0.059 0.000 2.355 296 S HA -0.148 4.343 4.470 0.036 0.000 0.222 296 S C 2.043 176.676 174.600 0.056 0.000 1.031 296 S CA 1.377 59.639 58.200 0.103 0.000 0.993 296 S CB -0.337 62.965 63.200 0.170 0.000 0.859 296 S HN 0.583 nan 8.310 nan 0.000 0.453 297 R N 1.241 121.743 120.500 0.004 0.000 2.103 297 R HA -0.088 4.274 4.340 0.036 0.000 0.242 297 R C 2.369 178.661 176.300 -0.015 0.000 1.142 297 R CA 1.322 57.418 56.100 -0.006 0.000 0.960 297 R CB -0.201 30.084 30.300 -0.025 0.000 0.858 297 R HN 0.077 nan 8.270 nan 0.000 0.439 298 K N 0.820 121.198 120.400 -0.037 0.000 2.057 298 K HA -0.025 4.317 4.320 0.036 0.000 0.206 298 K C 1.813 178.348 176.600 -0.107 0.000 1.050 298 K CA 1.835 58.075 56.287 -0.078 0.000 0.935 298 K CB -0.499 31.941 32.500 -0.100 0.000 0.715 298 K HN 0.170 nan 8.250 nan 0.000 0.439 299 A N 1.107 123.873 122.820 -0.090 0.000 1.902 299 A HA -0.115 4.227 4.320 0.036 0.000 0.217 299 A C 2.438 179.952 177.584 -0.117 0.000 1.181 299 A CA 1.560 53.531 52.037 -0.110 0.000 0.623 299 A CB -0.654 18.328 19.000 -0.030 0.000 0.818 299 A HN 0.308 nan 8.150 nan 0.000 0.443 300 L N -0.904 120.303 121.223 -0.027 0.000 2.017 300 L HA -0.226 4.136 4.340 0.036 0.000 0.208 300 L C 2.727 179.583 176.870 -0.023 0.000 1.073 300 L CA 1.970 56.826 54.840 0.028 0.000 0.745 300 L CB -0.600 41.547 42.059 0.147 0.000 0.894 300 L HN 0.637 nan 8.230 nan 0.000 0.432 301 E N 0.559 120.743 120.200 -0.026 0.000 2.058 301 E HA -0.274 4.098 4.350 0.036 0.000 0.194 301 E C 2.326 178.878 176.600 -0.081 0.000 0.997 301 E CA 1.462 57.841 56.400 -0.035 0.000 0.801 301 E CB 0.040 29.716 29.700 -0.039 0.000 0.746 301 E HN 0.336 nan 8.360 nan 0.000 0.450 302 R N -0.243 120.180 120.500 -0.129 0.000 2.120 302 R HA -0.075 4.287 4.340 0.036 0.000 0.234 302 R C 2.283 178.461 176.300 -0.202 0.000 1.123 302 R CA 1.085 57.091 56.100 -0.158 0.000 0.975 302 R CB -0.196 29.986 30.300 -0.197 0.000 0.866 302 R HN 0.197 nan 8.270 nan 0.000 0.446 303 A N -0.161 122.472 122.820 -0.312 0.000 2.067 303 A HA 0.134 4.475 4.320 0.036 0.000 0.217 303 A C 1.536 178.889 177.584 -0.384 0.000 1.156 303 A CA 0.984 52.679 52.037 -0.570 0.000 0.683 303 A CB -0.219 18.050 19.000 -1.217 0.000 0.808 303 A HN 0.444 nan 8.150 nan 0.000 0.455 304 G N -3.161 105.566 108.800 -0.122 0.000 2.137 304 G HA2 -0.218 3.763 3.960 0.036 0.000 0.237 304 G HA3 -0.218 3.763 3.960 0.036 0.000 0.237 304 G C -0.347 174.732 174.900 0.298 0.000 1.002 304 G CA 0.211 45.354 45.100 0.072 0.000 0.702 304 G HN 0.356 nan 8.290 nan 0.000 0.515 305 W N 0.654 121.969 121.300 0.024 0.000 2.570 305 W HA 0.725 5.405 4.660 0.033 0.000 0.337 305 W C 0.575 177.117 176.519 0.037 0.000 1.067 305 W CA -1.666 55.699 57.345 0.033 0.000 1.229 305 W CB 0.939 30.426 29.460 0.044 0.000 1.355 305 W HN 0.025 nan 8.180 nan 0.000 0.555 306 K N 1.972 122.523 120.400 0.252 0.000 2.090 306 K HA 0.361 4.703 4.320 0.036 0.000 0.249 306 K C 1.245 177.952 176.600 0.178 0.000 0.995 306 K CA -0.766 55.617 56.287 0.161 0.000 0.914 306 K CB 1.532 34.089 32.500 0.095 0.000 1.057 306 K HN 0.293 nan 8.250 nan 0.000 0.462 307 I N 1.033 121.698 120.570 0.159 0.000 2.248 307 I HA -0.250 3.942 4.170 0.036 0.000 0.248 307 I C 2.101 178.329 176.117 0.184 0.000 1.107 307 I CA 1.700 63.124 61.300 0.207 0.000 1.373 307 I CB -0.440 37.657 38.000 0.161 0.000 1.055 307 I HN 0.918 nan 8.210 nan 0.000 0.418 308 G N 0.058 108.927 108.800 0.115 0.000 2.509 308 G HA2 -0.182 3.799 3.960 0.036 0.000 0.218 308 G HA3 -0.182 3.799 3.960 0.036 0.000 0.218 308 G C 1.141 176.052 174.900 0.019 0.000 1.124 308 G CA 0.533 45.677 45.100 0.072 0.000 0.776 308 G HN 0.318 nan 8.290 nan 0.000 0.547 309 D N 0.300 120.695 120.400 -0.007 0.000 2.269 309 D HA 0.016 4.677 4.640 0.036 0.000 0.208 309 D C 1.323 177.512 176.300 -0.185 0.000 0.963 309 D CA 0.079 53.994 54.000 -0.141 0.000 0.864 309 D CB 0.070 40.706 40.800 -0.273 0.000 0.936 309 D HN 0.257 nan 8.370 nan 0.000 0.505 310 L N 1.449 122.635 121.223 -0.061 0.000 2.456 310 L HA 0.017 4.379 4.340 0.036 0.000 0.272 310 L C 1.248 178.070 176.870 -0.080 0.000 1.189 310 L CA 0.055 54.857 54.840 -0.063 0.000 0.846 310 L CB 0.678 42.766 42.059 0.049 0.000 1.111 310 L HN -0.212 nan 8.230 nan 0.000 0.475 311 D N 1.751 122.090 120.400 -0.101 0.000 2.388 311 D HA 0.239 4.900 4.640 0.036 0.000 0.208 311 D C -0.184 176.069 176.300 -0.079 0.000 1.035 311 D CA 0.607 54.556 54.000 -0.085 0.000 0.875 311 D CB 0.948 41.694 40.800 -0.091 0.000 0.984 311 D HN 0.151 nan 8.370 nan 0.000 0.508 312 L N 0.189 121.360 121.223 -0.086 0.000 2.556 312 L HA 0.367 4.729 4.340 0.036 0.000 0.257 312 L C -1.742 175.038 176.870 -0.150 0.000 0.955 312 L CA -0.708 54.069 54.840 -0.106 0.000 0.850 312 L CB 2.460 44.478 42.059 -0.068 0.000 1.398 312 L HN -0.330 nan 8.230 nan 0.000 0.412 313 V N 2.267 122.040 119.914 -0.235 0.000 2.841 313 V HA 0.647 4.789 4.120 0.036 0.000 0.310 313 V C -1.076 174.881 176.094 -0.228 0.000 1.090 313 V CA -0.697 61.402 62.300 -0.334 0.000 0.930 313 V CB 2.131 33.464 31.823 -0.817 0.000 1.014 313 V HN 0.641 nan 8.190 nan 0.000 0.425 314 E N 2.656 122.768 120.200 -0.147 0.000 2.182 314 E HA 0.690 5.061 4.350 0.036 0.000 0.258 314 E C -0.706 175.874 176.600 -0.033 0.000 0.879 314 E CA -0.276 56.087 56.400 -0.062 0.000 0.754 314 E CB 2.014 31.711 29.700 -0.005 0.000 1.162 314 E HN 0.845 nan 8.360 nan 0.000 0.419 315 A N 4.029 126.847 122.820 -0.003 0.000 2.319 315 A HA 0.384 4.726 4.320 0.036 0.000 0.310 315 A C 0.014 177.642 177.584 0.073 0.000 1.152 315 A CA -0.813 51.276 52.037 0.087 0.000 0.783 315 A CB 0.575 19.690 19.000 0.192 0.000 1.184 315 A HN 0.472 nan 8.150 nan 0.000 0.474 316 N N 1.603 120.329 118.700 0.043 0.000 2.412 316 N HA 0.039 4.801 4.740 0.036 0.000 0.254 316 N C -0.090 175.408 175.510 -0.019 0.000 1.232 316 N CA 0.629 53.668 53.050 -0.020 0.000 0.880 316 N CB 0.424 38.868 38.487 -0.072 0.000 1.076 316 N HN 0.621 nan 8.380 nan 0.000 0.458 317 E N 2.468 122.643 120.200 -0.041 0.000 2.122 317 E HA 0.179 4.551 4.350 0.036 0.000 0.288 317 E C 0.535 177.045 176.600 -0.150 0.000 1.260 317 E CA -0.415 55.986 56.400 0.002 0.000 1.344 317 E CB 0.129 29.911 29.700 0.136 0.000 1.337 317 E HN 0.640 nan 8.360 nan 0.000 0.484 318 A N 2.143 124.856 122.820 -0.178 0.000 1.877 318 A HA -0.060 4.281 4.320 0.036 0.000 0.216 318 A C 0.359 177.600 177.584 -0.572 0.000 1.186 318 A CA 1.184 53.027 52.037 -0.324 0.000 0.620 318 A CB 0.063 19.041 19.000 -0.037 0.000 0.822 318 A HN 0.397 nan 8.150 nan 0.000 0.443 319 F N -4.446 115.513 119.950 0.016 0.000 2.619 319 F HA 0.565 5.115 4.527 0.038 0.000 0.308 319 F C 1.019 176.797 175.800 -0.036 0.000 1.097 319 F CA -0.461 57.555 58.000 0.027 0.000 0.953 319 F CB 1.526 40.529 39.000 0.005 0.000 1.287 319 F HN 0.072 nan 8.300 nan 0.000 0.446 320 A N 1.763 124.684 122.820 0.169 0.000 1.892 320 A HA -0.088 4.254 4.320 0.036 0.000 0.218 320 A C 2.250 179.710 177.584 -0.207 0.000 1.188 320 A CA 2.406 54.420 52.037 -0.037 0.000 0.631 320 A CB -1.145 17.942 19.000 0.145 0.000 0.822 320 A HN 0.961 nan 8.150 nan 0.000 0.447 321 A N 0.144 122.941 122.820 -0.038 0.000 1.873 321 A HA -0.279 4.063 4.320 0.036 0.000 0.218 321 A C 2.156 179.621 177.584 -0.199 0.000 1.193 321 A CA 2.548 54.521 52.037 -0.107 0.000 0.629 321 A CB -0.707 18.253 19.000 -0.067 0.000 0.826 321 A HN 0.753 nan 8.150 nan 0.000 0.447 322 Q N -0.117 119.610 119.800 -0.121 0.000 2.083 322 Q HA 0.194 4.556 4.340 0.036 0.000 0.198 322 Q C 1.881 177.731 176.000 -0.250 0.000 0.969 322 Q CA 2.135 57.837 55.803 -0.168 0.000 0.838 322 Q CB -1.154 27.562 28.738 -0.037 0.000 0.900 322 Q HN 0.491 nan 8.270 nan 0.000 0.436 323 A N 0.549 123.211 122.820 -0.262 0.000 1.902 323 A HA -0.168 4.173 4.320 0.036 0.000 0.217 323 A C 2.364 179.665 177.584 -0.470 0.000 1.181 323 A CA 1.460 53.300 52.037 -0.328 0.000 0.623 323 A CB -1.195 17.545 19.000 -0.434 0.000 0.818 323 A HN 0.615 nan 8.150 nan 0.000 0.443 324 C N -1.049 117.877 119.300 -0.623 0.000 2.429 324 C HA 0.051 4.532 4.460 0.036 0.000 0.277 324 C C 3.308 178.044 174.990 -0.423 0.000 1.262 324 C CA 0.739 59.490 59.018 -0.446 0.000 1.733 324 C CB -1.396 26.143 27.740 -0.335 0.000 2.010 324 C HN 0.709 nan 8.230 nan 0.000 0.483 325 A N 0.314 122.761 122.820 -0.622 0.000 1.877 325 A HA -0.092 4.250 4.320 0.036 0.000 0.216 325 A C 2.304 179.328 177.584 -0.934 0.000 1.186 325 A CA 2.060 53.362 52.037 -1.225 0.000 0.620 325 A CB -0.799 17.258 19.000 -1.571 0.000 0.822 325 A HN 0.351 nan 8.150 nan 0.000 0.443 326 V N 1.129 120.736 119.914 -0.512 0.000 2.287 326 V HA -0.300 3.842 4.120 0.036 0.000 0.248 326 V C 2.321 178.254 176.094 -0.270 0.000 1.053 326 V CA 2.285 64.403 62.300 -0.304 0.000 1.027 326 V CB -1.012 30.750 31.823 -0.103 0.000 0.646 326 V HN 0.564 nan 8.190 nan 0.000 0.447 327 N N -0.022 118.606 118.700 -0.120 0.000 2.166 327 N HA -0.167 4.595 4.740 0.036 0.000 0.186 327 N C 1.836 177.285 175.510 -0.102 0.000 1.019 327 N CA 1.339 54.407 53.050 0.030 0.000 0.856 327 N CB -0.309 38.301 38.487 0.205 0.000 0.993 327 N HN 0.474 nan 8.380 nan 0.000 0.426 328 K N 0.629 120.942 120.400 -0.144 0.000 2.025 328 K HA -0.080 4.262 4.320 0.036 0.000 0.207 328 K C 1.669 178.291 176.600 0.036 0.000 1.049 328 K CA 1.138 57.413 56.287 -0.020 0.000 0.933 328 K CB -0.028 32.501 32.500 0.048 0.000 0.714 328 K HN 0.152 nan 8.250 nan 0.000 0.438 329 D N 0.330 120.718 120.400 -0.020 0.000 2.084 329 D HA -0.134 4.527 4.640 0.036 0.000 0.196 329 D C 1.931 178.171 176.300 -0.100 0.000 0.985 329 D CA 1.053 55.116 54.000 0.106 0.000 0.826 329 D CB 0.145 41.025 40.800 0.133 0.000 0.978 329 D HN 0.136 nan 8.370 nan 0.000 0.456 330 L N -0.032 120.987 121.223 -0.339 0.000 2.093 330 L HA -0.047 4.315 4.340 0.036 0.000 0.208 330 L C 1.959 178.586 176.870 -0.404 0.000 1.085 330 L CA 1.121 55.626 54.840 -0.559 0.000 0.755 330 L CB -0.437 40.838 42.059 -1.306 0.000 0.904 330 L HN 0.315 nan 8.230 nan 0.000 0.435 331 G N -0.840 107.782 108.800 -0.297 0.000 2.162 331 G HA2 -0.263 3.719 3.960 0.036 0.000 0.260 331 G HA3 -0.263 3.719 3.960 0.036 0.000 0.260 331 G C -0.060 174.874 174.900 0.057 0.000 0.976 331 G CA 0.220 45.278 45.100 -0.071 0.000 0.655 331 G HN 0.374 nan 8.290 nan 0.000 0.533 332 W N 0.840 122.164 121.300 0.039 0.000 2.137 332 W HA 0.613 5.296 4.660 0.038 0.000 0.344 332 W C 0.064 176.603 176.519 0.035 0.000 1.286 332 W CA -2.330 55.037 57.345 0.037 0.000 1.240 332 W CB 0.174 29.659 29.460 0.041 0.000 1.141 332 W HN 0.099 nan 8.180 nan 0.000 0.579 333 D N 3.839 124.411 120.400 0.286 0.000 2.451 333 D HA -0.023 4.638 4.640 0.036 0.000 0.254 333 D C -1.036 175.343 176.300 0.132 0.000 1.204 333 D CA -1.419 52.675 54.000 0.158 0.000 0.896 333 D CB 1.142 41.993 40.800 0.085 0.000 1.136 333 D HN 0.129 nan 8.370 nan 0.000 0.499 334 P HA -0.141 nan 4.420 nan 0.000 0.220 334 P C 1.128 178.448 177.300 0.034 0.000 1.148 334 P CA 0.880 64.051 63.100 0.118 0.000 0.803 334 P CB -0.058 31.726 31.700 0.139 0.000 0.782 335 S N -0.158 115.553 115.700 0.019 0.000 2.555 335 S HA -0.064 4.428 4.470 0.036 0.000 0.230 335 S C 1.645 176.220 174.600 -0.041 0.000 0.978 335 S CA 0.469 58.662 58.200 -0.012 0.000 0.934 335 S CB -1.455 61.741 63.200 -0.007 0.000 0.766 335 S HN 0.372 nan 8.310 nan 0.000 0.533 336 I N -1.741 118.792 120.570 -0.062 0.000 3.976 336 I HA 0.481 4.673 4.170 0.036 0.000 0.337 336 I C -0.580 175.436 176.117 -0.167 0.000 1.359 336 I CA -0.544 60.696 61.300 -0.100 0.000 1.098 336 I CB 0.580 38.522 38.000 -0.096 0.000 1.027 336 I HN -0.028 nan 8.210 nan 0.000 0.394 337 V N 2.587 122.403 119.914 -0.164 0.000 2.435 337 V HA 0.348 4.490 4.120 0.036 0.000 0.290 337 V C -0.004 176.030 176.094 -0.101 0.000 1.030 337 V CA -0.604 61.571 62.300 -0.208 0.000 0.881 337 V CB 0.934 32.617 31.823 -0.234 0.000 0.983 337 V HN 0.495 nan 8.190 nan 0.000 0.445 338 N N 2.753 121.405 118.700 -0.080 0.000 2.699 338 N HA -0.152 4.610 4.740 0.036 0.000 0.256 338 N C 0.847 176.334 175.510 -0.039 0.000 0.993 338 N CA 0.756 53.786 53.050 -0.033 0.000 0.759 338 N CB -0.809 37.671 38.487 -0.011 0.000 0.906 338 N HN 0.482 nan 8.380 nan 0.000 0.541 339 V N -0.304 119.583 119.914 -0.045 0.000 2.688 339 V HA -0.188 3.953 4.120 0.036 0.000 0.256 339 V C 1.424 177.489 176.094 -0.049 0.000 1.084 339 V CA 1.646 63.914 62.300 -0.053 0.000 1.103 339 V CB -0.092 31.698 31.823 -0.055 0.000 0.688 339 V HN 0.522 nan 8.190 nan 0.000 0.480 340 N N -0.124 118.570 118.700 -0.011 0.000 2.204 340 N HA 0.341 5.102 4.740 0.036 0.000 0.219 340 N C 0.571 176.159 175.510 0.130 0.000 1.151 340 N CA 0.923 53.975 53.050 0.004 0.000 0.867 340 N CB 1.212 39.672 38.487 -0.045 0.000 1.043 340 N HN 0.490 nan 8.380 nan 0.000 0.516 341 G N -1.018 107.813 108.800 0.052 0.000 2.603 341 G HA2 0.211 4.193 3.960 0.036 0.000 0.686 341 G HA3 0.211 4.193 3.960 0.036 0.000 0.686 341 G C -0.338 174.586 174.900 0.039 0.000 1.286 341 G CA -0.577 44.538 45.100 0.025 0.000 0.871 341 G HN 0.454 nan 8.290 nan 0.000 0.568 342 G N -2.021 106.781 108.800 0.002 0.000 3.058 342 G HA2 0.814 4.796 3.960 0.036 0.000 0.282 342 G HA3 0.814 4.796 3.960 0.036 0.000 0.282 342 G C 1.223 176.126 174.900 0.005 0.000 1.248 342 G CA 1.142 46.251 45.100 0.015 0.000 0.822 342 G HN 2.053 nan 8.290 nan 0.000 0.579 343 A N -0.683 122.126 122.820 -0.017 0.000 2.076 343 A HA 0.057 4.398 4.320 0.036 0.000 0.220 343 A C 2.268 179.878 177.584 0.044 0.000 1.160 343 A CA 1.421 53.441 52.037 -0.028 0.000 0.653 343 A CB -0.593 18.294 19.000 -0.188 0.000 0.801 343 A HN 0.481 nan 8.150 nan 0.000 0.455 344 I N -0.743 119.856 120.570 0.049 0.000 2.361 344 I HA -0.270 3.922 4.170 0.036 0.000 0.251 344 I C 2.759 178.910 176.117 0.056 0.000 1.133 344 I CA 1.165 62.512 61.300 0.079 0.000 1.413 344 I CB -0.117 37.932 38.000 0.081 0.000 1.073 344 I HN 0.379 nan 8.210 nan 0.000 0.424 345 A N 0.280 123.104 122.820 0.006 0.000 1.924 345 A HA 0.120 4.462 4.320 0.036 0.000 0.211 345 A C 2.149 179.752 177.584 0.032 0.000 1.198 345 A CA 0.550 52.547 52.037 -0.067 0.000 0.657 345 A CB -0.392 18.572 19.000 -0.061 0.000 0.852 345 A HN 0.293 nan 8.150 nan 0.000 0.454 346 I N -0.731 119.879 120.570 0.066 0.000 2.617 346 I HA 0.220 4.411 4.170 0.036 0.000 0.256 346 I C 1.270 177.497 176.117 0.184 0.000 1.167 346 I CA 0.962 62.292 61.300 0.050 0.000 1.469 346 I CB -0.217 37.725 38.000 -0.096 0.000 1.098 346 I HN 0.493 nan 8.210 nan 0.000 0.436 347 G N 0.371 109.321 108.800 0.250 0.000 2.555 347 G HA2 -0.162 3.820 3.960 0.036 0.000 0.686 347 G HA3 -0.162 3.820 3.960 0.036 0.000 0.686 347 G C -1.023 173.923 174.900 0.076 0.000 1.275 347 G CA -0.810 44.354 45.100 0.106 0.000 0.871 347 G HN 0.271 nan 8.290 nan 0.000 0.603 348 H N 1.145 120.149 119.070 -0.110 0.000 2.607 348 H HA 0.528 5.104 4.556 0.034 0.000 0.248 348 H C -2.427 172.849 175.328 -0.088 0.000 1.355 348 H CA -2.124 53.873 56.048 -0.087 0.000 1.524 348 H CB 1.403 31.103 29.762 -0.104 0.000 1.563 348 H HN 0.377 nan 8.280 nan 0.000 0.509 349 P HA 0.112 nan 4.420 nan 0.000 0.266 349 P C 1.380 178.615 177.300 -0.108 0.000 1.586 349 P CA -0.134 62.926 63.100 -0.066 0.000 1.088 349 P CB 0.108 31.798 31.700 -0.017 0.000 1.584 350 I N 1.974 122.376 120.570 -0.279 0.000 2.203 350 I HA -0.369 3.822 4.170 0.036 0.000 0.237 350 I C 2.406 178.460 176.117 -0.105 0.000 0.993 350 I CA 2.397 63.515 61.300 -0.304 0.000 1.277 350 I CB -1.571 36.271 38.000 -0.264 0.000 0.984 350 I HN 0.306 nan 8.210 nan 0.000 0.402 351 G N -0.456 108.298 108.800 -0.076 0.000 2.471 351 G HA2 0.023 4.005 3.960 0.036 0.000 0.219 351 G HA3 0.023 4.005 3.960 0.036 0.000 0.219 351 G C 1.665 176.547 174.900 -0.031 0.000 1.125 351 G CA 0.745 45.818 45.100 -0.045 0.000 0.775 351 G HN 0.583 nan 8.290 nan 0.000 0.548 352 A N 0.242 123.047 122.820 -0.025 0.000 2.095 352 A HA 0.317 4.658 4.320 0.036 0.000 0.212 352 A C 2.523 180.120 177.584 0.022 0.000 1.162 352 A CA 1.382 53.411 52.037 -0.013 0.000 0.753 352 A CB -0.185 18.801 19.000 -0.024 0.000 0.840 352 A HN 0.208 nan 8.150 nan 0.000 0.468 353 S N 0.253 115.992 115.700 0.066 0.000 2.380 353 S HA -0.174 4.318 4.470 0.036 0.000 0.229 353 S C 2.031 176.673 174.600 0.071 0.000 1.043 353 S CA 1.507 59.773 58.200 0.111 0.000 1.038 353 S CB -0.587 62.778 63.200 0.276 0.000 0.872 353 S HN 0.769 nan 8.310 nan 0.000 0.456 354 G N 0.704 109.541 108.800 0.062 0.000 2.432 354 G HA2 -0.004 3.978 3.960 0.036 0.000 0.219 354 G HA3 -0.004 3.978 3.960 0.036 0.000 0.219 354 G C 1.425 176.344 174.900 0.032 0.000 1.135 354 G CA 0.878 46.007 45.100 0.048 0.000 0.767 354 G HN 0.600 nan 8.290 nan 0.000 0.550 355 A N 0.064 122.895 122.820 0.018 0.000 2.021 355 A HA 0.199 4.541 4.320 0.036 0.000 0.216 355 A C 2.333 179.938 177.584 0.035 0.000 1.163 355 A CA 1.247 53.294 52.037 0.015 0.000 0.676 355 A CB -0.272 18.724 19.000 -0.006 0.000 0.818 355 A HN 0.205 nan 8.150 nan 0.000 0.453 356 R N 1.171 121.692 120.500 0.035 0.000 2.081 356 R HA -0.123 4.239 4.340 0.036 0.000 0.235 356 R C 1.970 178.302 176.300 0.052 0.000 1.131 356 R CA 2.051 58.175 56.100 0.040 0.000 0.960 356 R CB -0.774 29.542 30.300 0.027 0.000 0.856 356 R HN 0.735 nan 8.270 nan 0.000 0.436 357 I N -1.976 118.621 120.570 0.045 0.000 2.439 357 I HA -0.149 4.043 4.170 0.036 0.000 0.251 357 I C 2.306 178.460 176.117 0.061 0.000 1.139 357 I CA 1.036 62.367 61.300 0.050 0.000 1.438 357 I CB -0.413 37.608 38.000 0.035 0.000 1.085 357 I HN 0.056 nan 8.210 nan 0.000 0.427 358 L N 1.567 122.822 121.223 0.054 0.000 2.046 358 L HA -0.201 4.160 4.340 0.036 0.000 0.208 358 L C 2.485 179.397 176.870 0.070 0.000 1.077 358 L CA 1.741 56.610 54.840 0.049 0.000 0.747 358 L CB -0.674 41.403 42.059 0.030 0.000 0.896 358 L HN 0.428 nan 8.230 nan 0.000 0.432 359 N N -0.781 117.984 118.700 0.109 0.000 2.061 359 N HA -0.202 4.559 4.740 0.036 0.000 0.193 359 N C 1.559 177.238 175.510 0.281 0.000 1.030 359 N CA 2.232 55.417 53.050 0.225 0.000 0.856 359 N CB -0.170 38.470 38.487 0.255 0.000 1.023 359 N HN 0.392 nan 8.380 nan 0.000 0.424 360 T N 2.561 117.239 114.554 0.206 0.000 2.720 360 T HA -0.086 4.286 4.350 0.036 0.000 0.268 360 T C 2.002 176.803 174.700 0.168 0.000 1.037 360 T CA 0.478 62.711 62.100 0.223 0.000 1.144 360 T CB -0.206 68.779 68.868 0.194 0.000 0.864 360 T HN 0.187 nan 8.240 nan 0.000 0.444 361 L N 0.550 121.832 121.223 0.099 0.000 2.017 361 L HA -0.047 4.314 4.340 0.036 0.000 0.208 361 L C 2.391 179.279 176.870 0.030 0.000 1.073 361 L CA 1.556 56.426 54.840 0.051 0.000 0.745 361 L CB -0.432 41.645 42.059 0.030 0.000 0.894 361 L HN 0.329 nan 8.230 nan 0.000 0.432 362 L N -1.486 119.732 121.223 -0.008 0.000 2.083 362 L HA -0.250 4.111 4.340 0.036 0.000 0.209 362 L C 2.446 179.215 176.870 -0.168 0.000 1.083 362 L CA 1.246 56.005 54.840 -0.135 0.000 0.752 362 L CB -0.545 41.344 42.059 -0.284 0.000 0.899 362 L HN 0.165 nan 8.230 nan 0.000 0.433 363 F N 0.090 120.059 119.950 0.032 0.000 2.293 363 F HA -0.123 4.406 4.527 0.004 0.000 0.297 363 F C 2.579 178.385 175.800 0.010 0.000 1.089 363 F CA 1.015 59.031 58.000 0.027 0.000 1.377 363 F CB -0.189 38.836 39.000 0.043 0.000 1.051 363 F HN 0.039 nan 8.300 nan 0.000 0.511 364 E N 0.172 120.463 120.200 0.153 0.000 2.158 364 E HA -0.120 4.252 4.350 0.036 0.000 0.191 364 E C 2.073 178.690 176.600 0.028 0.000 0.982 364 E CA 1.123 57.563 56.400 0.068 0.000 0.823 364 E CB -0.235 29.491 29.700 0.043 0.000 0.766 364 E HN 0.332 nan 8.360 nan 0.000 0.468 365 M N -0.064 119.544 119.600 0.013 0.000 2.132 365 M HA -0.115 4.387 4.480 0.036 0.000 0.263 365 M C 2.294 178.589 176.300 -0.008 0.000 1.065 365 M CA 1.654 56.949 55.300 -0.008 0.000 1.122 365 M CB -0.165 32.424 32.600 -0.018 0.000 1.365 365 M HN -0.033 nan 8.290 nan 0.000 0.411 366 K N 0.401 120.795 120.400 -0.009 0.000 2.057 366 K HA -0.173 4.169 4.320 0.036 0.000 0.207 366 K C 2.117 178.731 176.600 0.023 0.000 1.049 366 K CA 1.385 57.672 56.287 0.000 0.000 0.931 366 K CB -0.095 32.403 32.500 -0.002 0.000 0.714 366 K HN 0.113 nan 8.250 nan 0.000 0.440 367 R N 0.703 121.229 120.500 0.043 0.000 2.083 367 R HA -0.164 4.198 4.340 0.036 0.000 0.237 367 R C 2.228 178.532 176.300 0.007 0.000 1.137 367 R CA 2.261 58.380 56.100 0.032 0.000 0.951 367 R CB -0.127 30.193 30.300 0.033 0.000 0.851 367 R HN 0.341 nan 8.270 nan 0.000 0.434 368 R N -1.253 119.246 120.500 -0.002 0.000 2.334 368 R HA 0.163 4.524 4.340 0.036 0.000 0.216 368 R C 0.747 177.038 176.300 -0.015 0.000 0.905 368 R CA 0.719 56.811 56.100 -0.013 0.000 1.064 368 R CB 0.376 30.663 30.300 -0.022 0.000 1.046 368 R HN 0.282 nan 8.270 nan 0.000 0.508 369 G N 0.624 109.417 108.800 -0.012 0.000 2.182 369 G HA2 -0.297 3.685 3.960 0.036 0.000 0.248 369 G HA3 -0.297 3.685 3.960 0.036 0.000 0.248 369 G C 0.168 175.053 174.900 -0.025 0.000 1.042 369 G CA 0.037 45.127 45.100 -0.016 0.000 0.775 369 G HN 0.678 nan 8.290 nan 0.000 0.501 370 A N -0.613 122.191 122.820 -0.028 0.000 2.450 370 A HA 0.708 5.049 4.320 0.036 0.000 0.255 370 A C 1.308 178.867 177.584 -0.041 0.000 1.096 370 A CA 0.746 52.760 52.037 -0.039 0.000 0.778 370 A CB 0.300 19.276 19.000 -0.039 0.000 1.031 370 A HN 0.532 nan 8.150 nan 0.000 0.494 371 R N 0.995 121.458 120.500 -0.063 0.000 2.080 371 R HA 0.051 4.413 4.340 0.036 0.000 0.222 371 R C -0.017 176.236 176.300 -0.079 0.000 1.107 371 R CA 1.052 57.111 56.100 -0.068 0.000 0.980 371 R CB 0.032 30.271 30.300 -0.102 0.000 0.879 371 R HN 0.670 nan 8.270 nan 0.000 0.439 372 K N 0.079 120.392 120.400 -0.145 0.000 2.397 372 K HA 0.478 4.819 4.320 0.036 0.000 0.253 372 K C -0.682 175.899 176.600 -0.031 0.000 0.932 372 K CA -0.566 55.614 56.287 -0.179 0.000 0.795 372 K CB 2.372 34.443 32.500 -0.714 0.000 1.159 372 K HN 0.115 nan 8.250 nan 0.000 0.424 373 G N 1.646 110.531 108.800 0.141 0.000 2.730 373 G HA2 0.790 4.771 3.960 0.036 0.000 0.289 373 G HA3 0.790 4.771 3.960 0.036 0.000 0.289 373 G C -1.843 173.181 174.900 0.207 0.000 1.341 373 G CA -0.687 44.483 45.100 0.117 0.000 0.932 373 G HN 0.505 nan 8.290 nan 0.000 0.481 374 L N -0.336 120.947 121.223 0.101 0.000 2.505 374 L HA 0.833 5.195 4.340 0.036 0.000 0.259 374 L C -0.703 176.202 176.870 0.059 0.000 0.952 374 L CA -0.817 54.100 54.840 0.129 0.000 0.840 374 L CB 2.056 44.228 42.059 0.188 0.000 1.358 374 L HN 0.907 nan 8.230 nan 0.000 0.409 375 A N 2.478 125.349 122.820 0.084 0.000 2.342 375 A HA 0.840 5.181 4.320 0.036 0.000 0.323 375 A C -0.672 176.978 177.584 0.110 0.000 1.125 375 A CA -0.302 51.776 52.037 0.070 0.000 0.785 375 A CB 1.883 20.922 19.000 0.065 0.000 1.221 375 A HN 0.701 nan 8.150 nan 0.000 0.463 376 T N 1.019 115.643 114.554 0.116 0.000 2.868 376 T HA 0.692 5.064 4.350 0.036 0.000 0.306 376 T C -1.787 172.984 174.700 0.117 0.000 1.224 376 T CA -0.318 61.868 62.100 0.144 0.000 1.012 376 T CB 0.667 69.661 68.868 0.210 0.000 1.221 376 T HN 0.652 nan 8.240 nan 0.000 0.499 377 L N 2.445 123.735 121.223 0.111 0.000 2.506 377 L HA 0.629 4.990 4.340 0.036 0.000 0.257 377 L C 0.170 177.099 176.870 0.099 0.000 0.964 377 L CA -0.891 54.004 54.840 0.092 0.000 0.836 377 L CB 1.713 43.826 42.059 0.090 0.000 1.384 377 L HN 1.007 nan 8.230 nan 0.000 0.410 378 C N 0.928 120.284 119.300 0.093 0.000 2.534 378 C HA 0.865 5.346 4.460 0.036 0.000 0.385 378 C C 0.013 175.072 174.990 0.115 0.000 1.264 378 C CA -0.771 58.306 59.018 0.099 0.000 2.342 378 C CB -0.208 27.588 27.740 0.094 0.000 2.564 378 C HN 0.635 nan 8.230 nan 0.000 0.603 379 I N 1.959 122.596 120.570 0.111 0.000 2.569 379 I HA 0.490 4.681 4.170 0.036 0.000 0.290 379 I C 0.892 177.075 176.117 0.109 0.000 1.088 379 I CA -0.330 61.035 61.300 0.108 0.000 1.047 379 I CB 1.672 39.732 38.000 0.100 0.000 1.237 379 I HN 1.050 nan 8.210 nan 0.000 0.421 380 G N 2.790 111.649 108.800 0.099 0.000 2.353 380 G HA2 0.373 4.355 3.960 0.036 0.000 0.239 380 G HA3 0.373 4.355 3.960 0.036 0.000 0.239 380 G C 0.967 175.937 174.900 0.116 0.000 1.295 380 G CA 0.667 45.822 45.100 0.092 0.000 0.884 380 G HN 1.281 nan 8.290 nan 0.000 0.537 381 G N 0.245 109.145 108.800 0.167 0.000 2.176 381 G HA2 0.251 4.232 3.960 0.036 0.000 0.253 381 G HA3 0.251 4.232 3.960 0.036 0.000 0.253 381 G C 1.150 176.189 174.900 0.231 0.000 0.979 381 G CA 0.826 46.095 45.100 0.281 0.000 0.641 381 G HN 2.753 nan 8.290 nan 0.000 0.530 382 G N -0.971 107.926 108.800 0.161 0.000 2.600 382 G HA2 0.135 4.117 3.960 0.036 0.000 0.251 382 G HA3 0.135 4.117 3.960 0.036 0.000 0.251 382 G C -0.170 174.786 174.900 0.094 0.000 1.142 382 G CA 0.752 45.923 45.100 0.118 0.000 0.994 382 G HN 1.250 nan 8.290 nan 0.000 0.511 383 M N -0.864 118.793 119.600 0.095 0.000 2.622 383 M HA 0.695 5.197 4.480 0.036 0.000 0.276 383 M C 0.273 176.626 176.300 0.088 0.000 1.265 383 M CA -0.316 55.035 55.300 0.086 0.000 0.850 383 M CB 2.513 35.170 32.600 0.094 0.000 1.720 383 M HN 0.676 nan 8.290 nan 0.000 0.465 384 G N 0.247 109.098 108.800 0.085 0.000 2.642 384 G HA2 0.757 4.739 3.960 0.036 0.000 0.293 384 G HA3 0.757 4.739 3.960 0.036 0.000 0.293 384 G C -2.240 172.727 174.900 0.111 0.000 1.341 384 G CA -0.646 44.509 45.100 0.092 0.000 0.916 384 G HN 0.576 nan 8.290 nan 0.000 0.474 385 V N -0.539 119.452 119.914 0.128 0.000 3.007 385 V HA 0.944 5.086 4.120 0.036 0.000 0.311 385 V C -0.774 175.418 176.094 0.165 0.000 1.120 385 V CA -0.039 62.364 62.300 0.172 0.000 0.980 385 V CB 1.885 33.824 31.823 0.194 0.000 1.033 385 V HN 1.889 nan 8.190 nan 0.000 0.429 386 A N 6.401 129.336 122.820 0.191 0.000 2.589 386 A HA 0.884 5.225 4.320 0.036 0.000 0.296 386 A C -1.219 176.481 177.584 0.193 0.000 1.062 386 A CA -0.429 51.710 52.037 0.169 0.000 0.686 386 A CB 1.967 21.054 19.000 0.146 0.000 1.282 386 A HN 1.423 nan 8.150 nan 0.000 0.404 387 M N 1.663 121.362 119.600 0.164 0.000 2.446 387 M HA 0.583 5.084 4.480 0.036 0.000 0.294 387 M C -1.784 174.581 176.300 0.108 0.000 1.158 387 M CA -0.319 55.079 55.300 0.163 0.000 0.899 387 M CB 1.705 34.399 32.600 0.156 0.000 1.687 387 M HN 0.717 nan 8.290 nan 0.000 0.455 388 C N 4.961 124.288 119.300 0.044 0.000 2.330 388 C HA 0.732 5.213 4.460 0.036 0.000 0.344 388 C C -0.385 174.635 174.990 0.050 0.000 1.273 388 C CA -0.723 58.295 59.018 -0.001 0.000 1.879 388 C CB 0.219 27.725 27.740 -0.390 0.000 2.376 388 C HN 0.620 nan 8.230 nan 0.000 0.534 389 I N 2.640 123.335 120.570 0.207 0.000 2.582 389 I HA 0.474 4.665 4.170 0.036 0.000 0.292 389 I C -0.139 176.168 176.117 0.315 0.000 1.066 389 I CA -0.453 60.952 61.300 0.176 0.000 1.053 389 I CB 1.680 39.744 38.000 0.107 0.000 1.241 389 I HN 0.725 nan 8.210 nan 0.000 0.421 390 E N 2.964 123.321 120.200 0.262 0.000 2.199 390 E HA 0.504 4.876 4.350 0.036 0.000 0.269 390 E C -0.433 176.234 176.600 0.112 0.000 0.899 390 E CA -0.446 56.101 56.400 0.246 0.000 0.772 390 E CB 1.750 31.641 29.700 0.319 0.000 1.155 390 E HN 0.684 nan 8.360 nan 0.000 0.408 391 S N 3.373 119.110 115.700 0.061 0.000 2.624 391 S HA 0.472 4.964 4.470 0.036 0.000 0.263 391 S C 0.052 174.669 174.600 0.029 0.000 1.287 391 S CA -0.650 57.566 58.200 0.027 0.000 0.990 391 S CB 0.748 63.950 63.200 0.003 0.000 0.950 391 S HN 0.491 nan 8.310 nan 0.000 0.561 392 L N 0.000 121.233 121.223 0.016 0.000 2.949 392 L HA 0.000 4.362 4.340 0.036 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 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