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 2vtz_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLAGSGL 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 0.000 174.612 174.600 0.020 0.000 1.055 4 S CA 0.000 58.213 58.200 0.022 0.000 1.107 4 S CB 0.000 63.214 63.200 0.024 0.000 0.593 5 I N 4.406 124.988 120.570 0.020 0.000 2.378 5 I HA 0.549 4.738 4.170 0.030 0.000 0.291 5 I C -0.119 176.005 176.117 0.011 0.000 0.992 5 I CA -0.665 60.644 61.300 0.014 0.000 1.154 5 I CB 1.199 39.207 38.000 0.013 0.000 1.315 5 I HN 0.379 nan 8.210 nan 0.000 0.448 6 V N 4.869 124.786 119.914 0.005 0.000 2.769 6 V HA 0.621 4.760 4.120 0.030 0.000 0.312 6 V C -0.085 176.004 176.094 -0.009 0.000 1.058 6 V CA -0.853 61.447 62.300 0.001 0.000 0.952 6 V CB 2.329 34.153 31.823 0.001 0.000 1.019 6 V HN 0.464 nan 8.190 nan 0.000 0.445 7 I N 3.572 124.132 120.570 -0.017 0.000 2.291 7 I HA 0.414 4.602 4.170 0.030 0.000 0.292 7 I C 1.405 177.501 176.117 -0.035 0.000 1.064 7 I CA 0.039 61.322 61.300 -0.029 0.000 1.269 7 I CB 1.337 39.313 38.000 -0.040 0.000 1.418 7 I HN 0.914 nan 8.210 nan 0.000 0.485 8 A N 4.940 127.746 122.820 -0.024 0.000 1.930 8 A HA 0.053 4.391 4.320 0.030 0.000 0.215 8 A C 0.987 178.558 177.584 -0.023 0.000 1.176 8 A CA 1.176 53.202 52.037 -0.019 0.000 0.632 8 A CB -0.013 18.984 19.000 -0.006 0.000 0.819 8 A HN 0.699 nan 8.150 nan 0.000 0.445 9 S N -3.300 112.391 115.700 -0.015 0.000 2.596 9 S HA 0.783 5.272 4.470 0.030 0.000 0.270 9 S C -0.716 173.899 174.600 0.025 0.000 1.155 9 S CA -0.108 58.097 58.200 0.008 0.000 0.827 9 S CB 1.309 64.535 63.200 0.044 0.000 1.130 9 S HN 1.645 nan 8.310 nan 0.000 0.467 10 A N 0.171 123.052 122.820 0.102 0.000 2.609 10 A HA 1.051 5.389 4.320 0.030 0.000 0.291 10 A C -0.721 177.038 177.584 0.292 0.000 1.096 10 A CA -0.492 51.642 52.037 0.162 0.000 0.684 10 A CB 1.011 20.090 19.000 0.132 0.000 1.282 10 A HN 2.395 nan 8.150 nan 0.000 0.412 11 A N 0.440 123.377 122.820 0.196 0.000 2.608 11 A HA 0.898 5.236 4.320 0.030 0.000 0.292 11 A C -0.774 176.855 177.584 0.076 0.000 1.066 11 A CA -0.145 51.970 52.037 0.129 0.000 0.676 11 A CB 1.251 20.300 19.000 0.082 0.000 1.277 11 A HN 1.995 nan 8.150 nan 0.000 0.413 12 R N -0.411 120.112 120.500 0.038 0.000 2.707 12 R HA 0.761 5.120 4.340 0.030 0.000 0.272 12 R C -0.254 176.053 176.300 0.013 0.000 1.011 12 R CA -0.031 56.081 56.100 0.019 0.000 0.893 12 R CB 1.066 31.379 30.300 0.022 0.000 1.233 12 R HN 0.985 nan 8.270 nan 0.000 0.464 13 T N -0.395 114.160 114.554 0.003 0.000 2.766 13 T HA 0.481 4.849 4.350 0.030 0.000 0.295 13 T C 0.929 175.670 174.700 0.068 0.000 1.024 13 T CA -0.235 61.886 62.100 0.036 0.000 1.018 13 T CB 0.744 69.572 68.868 -0.066 0.000 1.002 13 T HN 0.787 nan 8.240 nan 0.000 0.532 14 A N 0.839 123.741 122.820 0.137 0.000 2.475 14 A HA 0.474 4.813 4.320 0.030 0.000 0.239 14 A C 0.290 177.965 177.584 0.152 0.000 1.087 14 A CA -0.638 51.458 52.037 0.099 0.000 0.779 14 A CB -0.205 18.856 19.000 0.103 0.000 1.036 14 A HN 0.843 nan 8.150 nan 0.000 0.506 15 V N 1.343 121.284 119.914 0.045 0.000 2.407 15 V HA 0.523 4.662 4.120 0.030 0.000 0.278 15 V C 1.065 177.155 176.094 -0.007 0.000 1.037 15 V CA 0.118 62.451 62.300 0.056 0.000 0.900 15 V CB 1.007 32.827 31.823 -0.005 0.000 0.983 15 V HN 1.133 nan 8.190 nan 0.000 0.459 16 G N 3.171 111.960 108.800 -0.019 0.000 2.448 16 G HA2 0.458 4.436 3.960 0.030 0.000 0.285 16 G HA3 0.458 4.436 3.960 0.030 0.000 0.285 16 G C -0.055 174.779 174.900 -0.110 0.000 1.176 16 G CA -0.309 44.636 45.100 -0.258 0.000 0.852 16 G HN 0.643 nan 8.290 nan 0.000 0.530 17 S N -0.160 115.485 115.700 -0.093 0.000 2.592 17 S HA 0.281 4.769 4.470 0.030 0.000 0.271 17 S C -0.114 174.505 174.600 0.031 0.000 1.326 17 S CA -0.422 57.776 58.200 -0.004 0.000 1.024 17 S CB 0.813 64.080 63.200 0.111 0.000 0.921 17 S HN 0.428 nan 8.310 nan 0.000 0.527 18 F N 3.536 123.423 119.950 -0.105 0.000 2.608 18 F HA 0.009 4.553 4.527 0.029 0.000 0.380 18 F C 1.216 177.001 175.800 -0.025 0.000 1.083 18 F CA -0.178 57.785 58.000 -0.063 0.000 1.266 18 F CB -0.385 38.583 39.000 -0.053 0.000 1.076 18 F HN 0.655 nan 8.300 nan 0.000 0.574 19 N N 2.762 121.138 118.700 -0.540 0.000 2.686 19 N HA -0.225 4.534 4.740 0.030 0.000 0.249 19 N C 0.504 175.912 175.510 -0.169 0.000 1.082 19 N CA 0.876 53.694 53.050 -0.387 0.000 0.725 19 N CB -1.234 36.978 38.487 -0.458 0.000 1.009 19 N HN 0.833 nan 8.380 nan 0.000 0.545 20 G N 0.002 108.729 108.800 -0.121 0.000 3.411 20 G HA2 0.510 4.488 3.960 0.030 0.000 0.186 20 G HA3 0.510 4.488 3.960 0.030 0.000 0.186 20 G C 1.153 175.970 174.900 -0.138 0.000 1.766 20 G CA 0.576 45.611 45.100 -0.107 0.000 0.971 20 G HN 0.284 nan 8.290 nan 0.000 0.590 21 A N -0.645 122.026 122.820 -0.248 0.000 1.972 21 A HA 0.156 4.494 4.320 0.030 0.000 0.219 21 A C 1.548 179.050 177.584 -0.137 0.000 1.169 21 A CA 1.258 53.126 52.037 -0.282 0.000 0.635 21 A CB -0.426 18.266 19.000 -0.514 0.000 0.810 21 A HN 0.330 nan 8.150 nan 0.000 0.446 22 F N -0.587 119.329 119.950 -0.058 0.000 2.668 22 F HA 0.486 5.034 4.527 0.036 0.000 0.297 22 F C 1.985 177.728 175.800 -0.094 0.000 1.124 22 F CA -0.844 57.097 58.000 -0.098 0.000 1.353 22 F CB -1.053 37.841 39.000 -0.177 0.000 0.992 22 F HN 0.218 nan 8.300 nan 0.000 0.524 23 A N 0.545 123.386 122.820 0.035 0.000 1.948 23 A HA -0.203 4.136 4.320 0.030 0.000 0.220 23 A C 1.622 179.192 177.584 -0.023 0.000 1.177 23 A CA 1.809 53.819 52.037 -0.045 0.000 0.636 23 A CB -0.390 18.561 19.000 -0.081 0.000 0.815 23 A HN 0.376 nan 8.150 nan 0.000 0.449 24 N N -0.278 118.433 118.700 0.018 0.000 2.480 24 N HA 0.113 4.871 4.740 0.030 0.000 0.281 24 N C -1.088 174.438 175.510 0.027 0.000 1.381 24 N CA 0.096 53.156 53.050 0.016 0.000 0.903 24 N CB 0.963 39.460 38.487 0.017 0.000 1.274 24 N HN 0.165 nan 8.380 nan 0.000 0.505 25 T N 2.166 116.729 114.554 0.015 0.000 2.788 25 T HA 0.345 4.713 4.350 0.030 0.000 0.296 25 T C -2.530 172.099 174.700 -0.118 0.000 1.009 25 T CA -1.341 60.730 62.100 -0.048 0.000 0.949 25 T CB 2.135 70.930 68.868 -0.122 0.000 0.946 25 T HN -0.047 nan 8.240 nan 0.000 0.453 26 P HA 0.117 nan 4.420 nan 0.000 0.265 26 P C 0.654 177.812 177.300 -0.237 0.000 1.187 26 P CA -0.091 62.928 63.100 -0.134 0.000 0.766 26 P CB 0.505 32.130 31.700 -0.125 0.000 0.820 27 A N 3.885 126.633 122.820 -0.121 0.000 1.883 27 A HA -0.253 4.085 4.320 0.030 0.000 0.217 27 A C 1.987 179.484 177.584 -0.145 0.000 1.186 27 A CA 1.902 53.860 52.037 -0.133 0.000 0.624 27 A CB -1.774 17.197 19.000 -0.048 0.000 0.822 27 A HN 0.812 nan 8.150 nan 0.000 0.444 28 H N -0.555 118.474 119.070 -0.069 0.000 2.457 28 H HA -0.102 4.471 4.556 0.027 0.000 0.297 28 H C 1.497 176.805 175.328 -0.035 0.000 1.092 28 H CA 1.533 57.553 56.048 -0.048 0.000 1.309 28 H CB -0.465 29.281 29.762 -0.025 0.000 1.382 28 H HN 0.657 nan 8.280 nan 0.000 0.535 29 E N 0.903 120.769 120.200 -0.556 0.000 2.072 29 E HA -0.061 4.307 4.350 0.030 0.000 0.191 29 E C 2.620 179.183 176.600 -0.061 0.000 0.985 29 E CA 1.014 57.263 56.400 -0.251 0.000 0.801 29 E CB 0.080 29.655 29.700 -0.208 0.000 0.750 29 E HN 0.452 nan 8.360 nan 0.000 0.452 30 L N 0.124 121.153 121.223 -0.324 0.000 2.093 30 L HA -0.056 4.303 4.340 0.030 0.000 0.208 30 L C 2.544 179.320 176.870 -0.156 0.000 1.085 30 L CA 1.092 55.687 54.840 -0.408 0.000 0.755 30 L CB -0.510 41.169 42.059 -0.632 0.000 0.904 30 L HN 0.202 nan 8.230 nan 0.000 0.435 31 G N -0.464 108.271 108.800 -0.107 0.000 2.448 31 G HA2 -0.126 3.852 3.960 0.030 0.000 0.218 31 G HA3 -0.126 3.852 3.960 0.030 0.000 0.218 31 G C 1.780 176.677 174.900 -0.005 0.000 1.135 31 G CA 0.700 45.771 45.100 -0.048 0.000 0.784 31 G HN 0.430 nan 8.290 nan 0.000 0.543 32 A N 0.507 123.339 122.820 0.021 0.000 1.898 32 A HA 0.010 4.349 4.320 0.030 0.000 0.216 32 A C 2.514 180.122 177.584 0.039 0.000 1.181 32 A CA 2.328 54.389 52.037 0.040 0.000 0.620 32 A CB -0.905 18.132 19.000 0.062 0.000 0.819 32 A HN 0.258 nan 8.150 nan 0.000 0.442 33 T N -0.310 114.284 114.554 0.068 0.000 2.684 33 T HA -0.130 4.238 4.350 0.030 0.000 0.267 33 T C 1.881 176.609 174.700 0.047 0.000 1.036 33 T CA 1.660 63.806 62.100 0.077 0.000 1.148 33 T CB -0.413 68.573 68.868 0.197 0.000 0.863 33 T HN 0.142 nan 8.240 nan 0.000 0.436 34 V N 1.165 121.098 119.914 0.031 0.000 2.307 34 V HA -0.119 4.019 4.120 0.030 0.000 0.245 34 V C 2.375 178.479 176.094 0.017 0.000 1.045 34 V CA 1.411 63.722 62.300 0.018 0.000 1.024 34 V CB -0.573 31.246 31.823 -0.006 0.000 0.651 34 V HN 0.468 nan 8.190 nan 0.000 0.449 35 I N -0.033 120.543 120.570 0.009 0.000 2.163 35 I HA -0.268 3.920 4.170 0.030 0.000 0.243 35 I C 2.603 178.728 176.117 0.013 0.000 1.085 35 I CA 1.822 63.126 61.300 0.007 0.000 1.347 35 I CB -0.499 37.503 38.000 0.003 0.000 1.044 35 I HN 0.243 nan 8.210 nan 0.000 0.408 36 S N 0.631 116.341 115.700 0.016 0.000 2.374 36 S HA -0.232 4.257 4.470 0.030 0.000 0.227 36 S C 2.214 176.826 174.600 0.019 0.000 1.037 36 S CA 1.484 59.693 58.200 0.015 0.000 1.024 36 S CB -0.447 62.760 63.200 0.012 0.000 0.861 36 S HN 0.577 nan 8.310 nan 0.000 0.456 37 A N 1.278 124.113 122.820 0.025 0.000 1.930 37 A HA -0.034 4.305 4.320 0.030 0.000 0.217 37 A C 2.448 180.058 177.584 0.043 0.000 1.175 37 A CA 1.591 53.648 52.037 0.033 0.000 0.627 37 A CB -0.930 18.092 19.000 0.037 0.000 0.815 37 A HN 0.545 nan 8.150 nan 0.000 0.443 38 V N -2.576 117.363 119.914 0.041 0.000 2.453 38 V HA -0.133 4.005 4.120 0.030 0.000 0.247 38 V C 2.144 178.258 176.094 0.034 0.000 1.048 38 V CA 1.552 63.880 62.300 0.047 0.000 1.049 38 V CB -0.962 30.883 31.823 0.038 0.000 0.672 38 V HN 0.233 nan 8.190 nan 0.000 0.457 39 L N 0.929 122.166 121.223 0.024 0.000 1.989 39 L HA -0.147 4.211 4.340 0.030 0.000 0.211 39 L C 2.833 179.716 176.870 0.022 0.000 1.071 39 L CA 2.490 57.342 54.840 0.019 0.000 0.749 39 L CB -1.580 40.487 42.059 0.014 0.000 0.890 39 L HN 0.571 nan 8.230 nan 0.000 0.431 40 E N -0.216 119.998 120.200 0.024 0.000 2.153 40 E HA -0.224 4.144 4.350 0.030 0.000 0.194 40 E C 2.278 178.897 176.600 0.032 0.000 0.988 40 E CA 1.054 57.469 56.400 0.024 0.000 0.811 40 E CB 0.128 29.841 29.700 0.022 0.000 0.746 40 E HN 0.437 nan 8.360 nan 0.000 0.466 41 R N -0.393 120.134 120.500 0.044 0.000 2.119 41 R HA 0.033 4.391 4.340 0.030 0.000 0.222 41 R C 2.216 178.544 176.300 0.047 0.000 1.088 41 R CA 1.000 57.135 56.100 0.059 0.000 0.984 41 R CB -0.049 30.307 30.300 0.094 0.000 0.884 41 R HN 0.083 nan 8.270 nan 0.000 0.447 42 A N -0.130 122.711 122.820 0.035 0.000 2.132 42 A HA 0.231 4.569 4.320 0.030 0.000 0.213 42 A C 1.358 178.954 177.584 0.019 0.000 1.154 42 A CA 0.715 52.767 52.037 0.024 0.000 0.753 42 A CB 0.048 19.059 19.000 0.018 0.000 0.826 42 A HN 0.392 nan 8.150 nan 0.000 0.469 43 G N -1.120 107.692 108.800 0.020 0.000 2.160 43 G HA2 -0.140 3.838 3.960 0.030 0.000 0.244 43 G HA3 -0.140 3.838 3.960 0.030 0.000 0.244 43 G C -0.062 174.845 174.900 0.013 0.000 1.022 43 G CA 0.173 45.283 45.100 0.016 0.000 0.741 43 G HN 0.857 nan 8.290 nan 0.000 0.508 44 V N 0.296 120.218 119.914 0.013 0.000 2.513 44 V HA 0.827 4.965 4.120 0.030 0.000 0.299 44 V C 0.787 176.887 176.094 0.011 0.000 1.035 44 V CA -0.370 61.936 62.300 0.011 0.000 0.889 44 V CB 1.657 33.486 31.823 0.010 0.000 0.988 44 V HN 1.101 nan 8.190 nan 0.000 0.440 45 A N 3.350 126.175 122.820 0.009 0.000 2.322 45 A HA 0.717 5.055 4.320 0.030 0.000 0.269 45 A C 1.464 179.053 177.584 0.008 0.000 1.094 45 A CA 0.262 52.304 52.037 0.008 0.000 0.807 45 A CB 0.813 19.818 19.000 0.008 0.000 1.047 45 A HN 1.325 nan 8.150 nan 0.000 0.487 46 A N 1.920 124.745 122.820 0.008 0.000 1.917 46 A HA -0.026 4.312 4.320 0.030 0.000 0.219 46 A C 2.191 179.780 177.584 0.009 0.000 1.182 46 A CA 2.413 54.455 52.037 0.008 0.000 0.633 46 A CB -1.320 17.685 19.000 0.008 0.000 0.819 46 A HN 1.577 nan 8.150 nan 0.000 0.448 47 G N -0.630 108.175 108.800 0.008 0.000 2.479 47 G HA2 -0.183 3.795 3.960 0.030 0.000 0.220 47 G HA3 -0.183 3.795 3.960 0.030 0.000 0.220 47 G C 1.242 176.148 174.900 0.009 0.000 1.115 47 G CA 1.003 46.108 45.100 0.009 0.000 0.757 47 G HN 0.733 nan 8.290 nan 0.000 0.560 48 E N -0.488 119.717 120.200 0.009 0.000 2.478 48 E HA 0.129 4.498 4.350 0.030 0.000 0.194 48 E C 0.222 176.828 176.600 0.010 0.000 1.045 48 E CA -0.403 56.003 56.400 0.009 0.000 0.868 48 E CB 0.639 30.344 29.700 0.009 0.000 0.885 48 E HN 0.197 nan 8.360 nan 0.000 0.505 49 V N 2.457 122.377 119.914 0.010 0.000 2.508 49 V HA -0.027 4.111 4.120 0.030 0.000 0.281 49 V C 0.756 176.859 176.094 0.015 0.000 1.041 49 V CA 0.288 62.594 62.300 0.010 0.000 1.016 49 V CB 1.020 32.847 31.823 0.007 0.000 0.984 49 V HN 0.195 nan 8.190 nan 0.000 0.478 50 N N 3.007 121.719 118.700 0.019 0.000 2.251 50 N HA 0.062 4.820 4.740 0.030 0.000 0.181 50 N C 0.413 175.948 175.510 0.042 0.000 1.019 50 N CA 0.475 53.542 53.050 0.029 0.000 0.862 50 N CB 0.452 38.957 38.487 0.031 0.000 0.992 50 N HN 0.809 nan 8.380 nan 0.000 0.429 51 E N -0.051 120.173 120.200 0.041 0.000 2.363 51 E HA 0.313 4.682 4.350 0.030 0.000 0.281 51 E C -1.892 174.709 176.600 0.002 0.000 0.953 51 E CA -0.487 55.948 56.400 0.059 0.000 0.778 51 E CB 1.913 31.690 29.700 0.129 0.000 1.220 51 E HN -0.258 nan 8.360 nan 0.000 0.431 52 V N 5.089 124.986 119.914 -0.028 0.000 2.398 52 V HA 0.483 4.622 4.120 0.030 0.000 0.286 52 V C -0.175 175.759 176.094 -0.267 0.000 1.026 52 V CA -0.489 61.748 62.300 -0.106 0.000 0.868 52 V CB 1.284 33.065 31.823 -0.069 0.000 0.982 52 V HN 0.544 nan 8.190 nan 0.000 0.443 53 I N 6.334 126.676 120.570 -0.380 0.000 2.411 53 I HA 0.479 4.668 4.170 0.030 0.000 0.284 53 I C -0.878 174.953 176.117 -0.476 0.000 1.012 53 I CA -0.273 60.593 61.300 -0.723 0.000 1.119 53 I CB 1.498 38.967 38.000 -0.885 0.000 1.261 53 I HN 0.335 nan 8.210 nan 0.000 0.448 54 L N 5.612 126.591 121.223 -0.407 0.000 2.372 54 L HA 0.550 4.909 4.340 0.030 0.000 0.274 54 L C 0.636 177.392 176.870 -0.191 0.000 0.988 54 L CA -0.622 54.078 54.840 -0.234 0.000 0.833 54 L CB 1.951 43.923 42.059 -0.146 0.000 1.236 54 L HN 0.661 nan 8.230 nan 0.000 0.410 55 G N 2.254 110.961 108.800 -0.155 0.000 2.398 55 G HA2 0.331 4.309 3.960 0.030 0.000 0.246 55 G HA3 0.331 4.309 3.960 0.030 0.000 0.246 55 G C -0.678 174.184 174.900 -0.064 0.000 1.289 55 G CA 0.090 45.131 45.100 -0.098 0.000 0.869 55 G HN 0.635 nan 8.290 nan 0.000 0.543 56 Q N 1.579 121.355 119.800 -0.041 0.000 2.364 56 Q HA 0.241 4.599 4.340 0.030 0.000 0.251 56 Q C -0.205 175.784 176.000 -0.018 0.000 0.927 56 Q CA -0.704 55.082 55.803 -0.029 0.000 0.924 56 Q CB 1.867 30.591 28.738 -0.022 0.000 1.419 56 Q HN 0.313 nan 8.270 nan 0.000 0.427 57 V N 3.890 123.789 119.914 -0.025 0.000 2.878 57 V HA 0.078 4.217 4.120 0.030 0.000 0.250 57 V C 0.589 176.669 176.094 -0.022 0.000 1.075 57 V CA 0.804 63.089 62.300 -0.025 0.000 1.096 57 V CB 0.176 31.973 31.823 -0.043 0.000 0.724 57 V HN 0.642 nan 8.190 nan 0.000 0.467 58 L N 2.137 123.349 121.223 -0.019 0.000 2.556 58 L HA 0.346 4.705 4.340 0.030 0.000 0.243 58 L C -1.966 174.904 176.870 0.001 0.000 1.331 58 L CA -0.688 54.145 54.840 -0.012 0.000 0.927 58 L CB 1.479 43.529 42.059 -0.014 0.000 1.219 58 L HN 0.118 nan 8.230 nan 0.000 0.490 59 P HA 0.112 nan 4.420 nan 0.000 0.261 59 P C 0.632 177.943 177.300 0.018 0.000 1.268 59 P CA 0.021 63.130 63.100 0.015 0.000 0.833 59 P CB 0.528 32.236 31.700 0.013 0.000 1.231 60 A N 0.624 123.453 122.820 0.015 0.000 2.540 60 A HA 0.399 4.737 4.320 0.030 0.000 0.239 60 A C 1.623 179.223 177.584 0.028 0.000 1.061 60 A CA 0.961 53.010 52.037 0.019 0.000 0.758 60 A CB -1.085 17.925 19.000 0.016 0.000 0.991 60 A HN 0.381 nan 8.150 nan 0.000 0.502 61 G N 1.232 110.050 108.800 0.029 0.000 2.253 61 G HA2 -0.314 3.665 3.960 0.030 0.000 0.251 61 G HA3 -0.314 3.665 3.960 0.030 0.000 0.251 61 G C 0.816 175.737 174.900 0.035 0.000 0.998 61 G CA 0.933 46.053 45.100 0.034 0.000 0.621 61 G HN 0.952 nan 8.290 nan 0.000 0.524 62 E N 0.557 120.779 120.200 0.036 0.000 2.442 62 E HA 0.421 4.789 4.350 0.030 0.000 0.195 62 E C 1.380 177.986 176.600 0.011 0.000 1.030 62 E CA 1.191 57.620 56.400 0.047 0.000 0.869 62 E CB -0.076 29.666 29.700 0.070 0.000 0.857 62 E HN 1.781 nan 8.360 nan 0.000 0.505 63 G N 0.702 109.501 108.800 -0.000 0.000 2.655 63 G HA2 -0.256 3.723 3.960 0.030 0.000 0.680 63 G HA3 -0.256 3.723 3.960 0.030 0.000 0.680 63 G C -0.919 173.963 174.900 -0.030 0.000 1.302 63 G CA -0.520 44.568 45.100 -0.020 0.000 0.872 63 G HN 0.231 nan 8.290 nan 0.000 0.540 64 Q N 0.334 120.115 119.800 -0.032 0.000 2.247 64 Q HA 0.184 4.543 4.340 0.030 0.000 0.288 64 Q C 1.027 177.006 176.000 -0.034 0.000 1.079 64 Q CA 0.815 56.603 55.803 -0.024 0.000 0.932 64 Q CB 0.123 28.849 28.738 -0.021 0.000 1.133 64 Q HN 0.928 nan 8.270 nan 0.000 0.377 65 N N 3.818 122.512 118.700 -0.011 0.000 2.629 65 N HA -0.172 4.586 4.740 0.030 0.000 0.278 65 N C -2.350 173.144 175.510 -0.028 0.000 1.102 65 N CA 0.024 53.075 53.050 0.002 0.000 0.759 65 N CB -0.143 38.358 38.487 0.023 0.000 0.911 65 N HN 0.418 nan 8.380 nan 0.000 0.553 66 P HA -0.196 nan 4.420 nan 0.000 0.217 66 P C 1.188 178.477 177.300 -0.019 0.000 1.148 66 P CA 2.289 65.360 63.100 -0.049 0.000 0.834 66 P CB -0.045 31.662 31.700 0.012 0.000 0.783 67 A N -0.257 122.557 122.820 -0.010 0.000 1.883 67 A HA -0.264 4.075 4.320 0.030 0.000 0.217 67 A C 2.403 179.980 177.584 -0.012 0.000 1.186 67 A CA 2.260 54.284 52.037 -0.021 0.000 0.624 67 A CB -1.148 17.824 19.000 -0.048 0.000 0.822 67 A HN 0.038 nan 8.150 nan 0.000 0.444 68 R N -0.004 120.494 120.500 -0.003 0.000 2.081 68 R HA -0.130 4.228 4.340 0.030 0.000 0.235 68 R C 2.243 178.528 176.300 -0.025 0.000 1.131 68 R CA 2.138 58.236 56.100 -0.003 0.000 0.960 68 R CB -0.650 29.654 30.300 0.006 0.000 0.856 68 R HN 0.706 nan 8.270 nan 0.000 0.436 69 Q N -0.447 119.308 119.800 -0.075 0.000 2.061 69 Q HA -0.134 4.224 4.340 0.030 0.000 0.204 69 Q C 2.161 178.163 176.000 0.003 0.000 0.984 69 Q CA 1.772 57.493 55.803 -0.136 0.000 0.846 69 Q CB -0.307 28.147 28.738 -0.473 0.000 0.902 69 Q HN 0.477 nan 8.270 nan 0.000 0.421 70 A N 1.401 124.259 122.820 0.063 0.000 1.873 70 A HA -0.227 4.111 4.320 0.030 0.000 0.218 70 A C 2.345 179.960 177.584 0.052 0.000 1.193 70 A CA 1.949 54.048 52.037 0.103 0.000 0.629 70 A CB -1.011 18.029 19.000 0.066 0.000 0.826 70 A HN 0.427 nan 8.150 nan 0.000 0.447 71 A N -0.879 121.955 122.820 0.022 0.000 1.858 71 A HA -0.150 4.188 4.320 0.030 0.000 0.216 71 A C 2.223 179.818 177.584 0.018 0.000 1.190 71 A CA 2.103 54.148 52.037 0.013 0.000 0.617 71 A CB -0.537 18.466 19.000 0.006 0.000 0.827 71 A HN 0.456 nan 8.150 nan 0.000 0.443 72 M N -0.702 118.908 119.600 0.016 0.000 2.213 72 M HA -0.126 4.373 4.480 0.030 0.000 0.263 72 M C 2.102 178.417 176.300 0.025 0.000 1.062 72 M CA 1.971 57.280 55.300 0.015 0.000 1.105 72 M CB -0.958 31.645 32.600 0.006 0.000 1.385 72 M HN 0.560 nan 8.290 nan 0.000 0.417 73 K N 0.590 121.016 120.400 0.043 0.000 2.217 73 K HA 0.020 4.359 4.320 0.030 0.000 0.202 73 K C 1.744 178.366 176.600 0.037 0.000 1.051 73 K CA 1.176 57.495 56.287 0.054 0.000 0.952 73 K CB -0.014 32.548 32.500 0.104 0.000 0.736 73 K HN 0.212 nan 8.250 nan 0.000 0.453 74 A N 0.071 122.911 122.820 0.033 0.000 2.206 74 A HA 0.184 4.522 4.320 0.030 0.000 0.211 74 A C 1.394 178.987 177.584 0.015 0.000 1.158 74 A CA 0.806 52.856 52.037 0.021 0.000 0.761 74 A CB -0.618 18.393 19.000 0.019 0.000 0.801 74 A HN 0.553 nan 8.150 nan 0.000 0.473 75 G N -1.505 107.304 108.800 0.015 0.000 2.136 75 G HA2 -0.194 3.785 3.960 0.030 0.000 0.242 75 G HA3 -0.194 3.785 3.960 0.030 0.000 0.242 75 G C 0.151 175.058 174.900 0.010 0.000 0.989 75 G CA 0.069 45.176 45.100 0.011 0.000 0.682 75 G HN 0.782 nan 8.290 nan 0.000 0.522 76 V N 2.890 122.811 119.914 0.011 0.000 2.585 76 V HA 0.327 4.465 4.120 0.030 0.000 0.296 76 V C -0.659 175.442 176.094 0.011 0.000 1.035 76 V CA -0.693 61.614 62.300 0.011 0.000 1.084 76 V CB 0.914 32.743 31.823 0.010 0.000 0.953 76 V HN 0.326 nan 8.190 nan 0.000 0.483 77 P HA 0.069 nan 4.420 nan 0.000 0.272 77 P C 0.489 177.796 177.300 0.012 0.000 1.223 77 P CA -0.365 62.741 63.100 0.010 0.000 0.784 77 P CB 0.547 32.253 31.700 0.010 0.000 0.923 78 Q N 0.743 120.549 119.800 0.010 0.000 2.368 78 Q HA -0.201 4.157 4.340 0.030 0.000 0.210 78 Q C 0.754 176.761 176.000 0.012 0.000 0.982 78 Q CA 1.614 57.424 55.803 0.010 0.000 0.884 78 Q CB -0.449 28.293 28.738 0.007 0.000 0.933 78 Q HN 0.375 nan 8.270 nan 0.000 0.460 79 E N 1.431 121.638 120.200 0.012 0.000 2.274 79 E HA 0.075 4.443 4.350 0.030 0.000 0.194 79 E C 0.604 177.215 176.600 0.019 0.000 0.996 79 E CA 0.820 57.228 56.400 0.013 0.000 0.840 79 E CB -0.020 29.686 29.700 0.011 0.000 0.772 79 E HN 0.538 nan 8.360 nan 0.000 0.491 80 A N 0.619 123.452 122.820 0.022 0.000 2.310 80 A HA 0.474 4.812 4.320 0.030 0.000 0.260 80 A C 0.571 178.180 177.584 0.042 0.000 1.112 80 A CA 0.083 52.138 52.037 0.030 0.000 0.804 80 A CB 0.230 19.247 19.000 0.027 0.000 1.081 80 A HN 0.184 nan 8.150 nan 0.000 0.499 81 T N -3.001 111.591 114.554 0.063 0.000 2.916 81 T HA 0.813 5.182 4.350 0.030 0.000 0.292 81 T C -0.577 174.203 174.700 0.134 0.000 1.064 81 T CA -0.094 62.063 62.100 0.096 0.000 1.011 81 T CB 1.758 70.692 68.868 0.109 0.000 1.152 81 T HN 2.086 nan 8.240 nan 0.000 0.510 82 A N 1.504 124.431 122.820 0.179 0.000 2.547 82 A HA 0.790 5.128 4.320 0.030 0.000 0.297 82 A C -1.665 176.102 177.584 0.305 0.000 1.056 82 A CA -1.066 51.070 52.037 0.165 0.000 0.688 82 A CB 1.374 20.407 19.000 0.055 0.000 1.282 82 A HN 1.165 nan 8.150 nan 0.000 0.400 83 W N 0.994 122.284 121.300 -0.018 0.000 3.137 83 W HA 0.728 5.413 4.660 0.041 0.000 0.324 83 W C -0.318 176.190 176.519 -0.019 0.000 1.253 83 W CA -0.877 56.457 57.345 -0.019 0.000 1.183 83 W CB 0.938 30.386 29.460 -0.019 0.000 1.424 83 W HN 1.225 nan 8.180 nan 0.000 0.566 84 G N 1.319 110.232 108.800 0.188 0.000 2.471 84 G HA2 0.811 4.790 3.960 0.030 0.000 0.332 84 G HA3 0.811 4.790 3.960 0.030 0.000 0.332 84 G C -1.159 173.830 174.900 0.149 0.000 1.176 84 G CA -1.000 44.123 45.100 0.038 0.000 0.949 84 G HN 0.606 nan 8.290 nan 0.000 0.488 85 M N -0.474 119.147 119.600 0.034 0.000 2.578 85 M HA 0.606 5.104 4.480 0.030 0.000 0.276 85 M C -1.497 174.826 176.300 0.039 0.000 1.245 85 M CA -1.214 54.147 55.300 0.103 0.000 0.871 85 M CB 2.219 34.915 32.600 0.160 0.000 1.722 85 M HN 0.338 nan 8.290 nan 0.000 0.473 86 N N 1.013 119.746 118.700 0.056 0.000 2.540 86 N HA 0.358 5.117 4.740 0.030 0.000 0.275 86 N C -1.712 173.823 175.510 0.042 0.000 1.053 86 N CA -0.101 52.969 53.050 0.032 0.000 0.876 86 N CB 1.624 40.125 38.487 0.024 0.000 1.284 86 N HN 0.916 nan 8.380 nan 0.000 0.518 87 Q N 5.165 124.987 119.800 0.038 0.000 2.324 87 Q HA 0.336 4.694 4.340 0.030 0.000 0.373 87 Q C 0.242 176.269 176.000 0.044 0.000 0.909 87 Q CA -0.339 55.494 55.803 0.051 0.000 1.135 87 Q CB -0.074 28.703 28.738 0.066 0.000 1.313 87 Q HN 0.798 nan 8.270 nan 0.000 0.417 88 L N -1.199 120.039 121.223 0.024 0.000 6.223 88 L HA -0.455 3.903 4.340 0.030 0.000 0.053 88 L C 1.412 178.294 176.870 0.020 0.000 2.244 88 L CA 1.416 56.262 54.840 0.010 0.000 1.647 88 L CB -1.502 40.568 42.059 0.017 0.000 2.769 88 L HN 0.427 nan 8.230 nan 0.000 1.016 89 A N 0.028 122.877 122.820 0.048 0.000 2.070 89 A HA 0.059 4.397 4.320 0.030 0.000 0.220 89 A C 1.944 179.590 177.584 0.103 0.000 1.159 89 A CA 2.037 54.141 52.037 0.110 0.000 0.656 89 A CB -1.017 18.112 19.000 0.215 0.000 0.800 89 A HN 0.892 nan 8.150 nan 0.000 0.453 90 G N -0.998 107.851 108.800 0.082 0.000 2.534 90 G HA2 -0.014 3.964 3.960 0.030 0.000 0.217 90 G HA3 -0.014 3.964 3.960 0.030 0.000 0.217 90 G C 1.604 176.530 174.900 0.043 0.000 1.128 90 G CA 0.986 46.131 45.100 0.075 0.000 0.784 90 G HN 0.462 nan 8.290 nan 0.000 0.542 91 S N 0.766 116.481 115.700 0.026 0.000 2.374 91 S HA -0.121 4.367 4.470 0.030 0.000 0.227 91 S C 2.507 177.085 174.600 -0.036 0.000 1.037 91 S CA 1.338 59.534 58.200 -0.007 0.000 1.024 91 S CB -0.513 62.680 63.200 -0.013 0.000 0.861 91 S HN 0.515 nan 8.310 nan 0.000 0.456 92 G N 0.724 109.512 108.800 -0.020 0.000 2.422 92 G HA2 -0.096 3.882 3.960 0.030 0.000 0.218 92 G HA3 -0.096 3.882 3.960 0.030 0.000 0.218 92 G C 1.346 176.222 174.900 -0.041 0.000 1.140 92 G CA 0.652 45.731 45.100 -0.034 0.000 0.775 92 G HN 0.417 nan 8.290 nan 0.000 0.545 93 L N -0.010 121.200 121.223 -0.021 0.000 2.168 93 L HA 0.388 4.746 4.340 0.030 0.000 0.203 93 L C 2.597 179.422 176.870 -0.075 0.000 1.078 93 L CA 1.133 55.958 54.840 -0.024 0.000 0.780 93 L CB -0.423 41.650 42.059 0.024 0.000 0.939 93 L HN 0.119 nan 8.230 nan 0.000 0.451 94 R N 0.484 120.939 120.500 -0.074 0.000 2.105 94 R HA -0.089 4.269 4.340 0.030 0.000 0.239 94 R C 2.155 178.326 176.300 -0.214 0.000 1.135 94 R CA 1.678 57.683 56.100 -0.159 0.000 0.967 94 R CB -0.890 29.364 30.300 -0.077 0.000 0.861 94 R HN 0.463 nan 8.270 nan 0.000 0.442 95 A N -0.360 122.355 122.820 -0.175 0.000 1.948 95 A HA -0.147 4.191 4.320 0.030 0.000 0.220 95 A C 2.292 179.742 177.584 -0.223 0.000 1.177 95 A CA 1.939 53.836 52.037 -0.233 0.000 0.636 95 A CB -0.718 18.138 19.000 -0.239 0.000 0.815 95 A HN 0.197 nan 8.150 nan 0.000 0.449 96 V N -0.348 119.457 119.914 -0.181 0.000 2.307 96 V HA -0.215 3.924 4.120 0.030 0.000 0.245 96 V C 3.038 179.007 176.094 -0.210 0.000 1.045 96 V CA 1.901 64.107 62.300 -0.157 0.000 1.024 96 V CB -1.330 30.431 31.823 -0.103 0.000 0.651 96 V HN 0.615 nan 8.190 nan 0.000 0.449 97 A N -0.230 122.394 122.820 -0.328 0.000 1.933 97 A HA -0.139 4.199 4.320 0.030 0.000 0.218 97 A C 2.227 179.503 177.584 -0.514 0.000 1.175 97 A CA 1.699 53.385 52.037 -0.584 0.000 0.628 97 A CB -0.556 17.738 19.000 -1.178 0.000 0.814 97 A HN 0.505 nan 8.150 nan 0.000 0.444 98 L N -0.770 120.222 121.223 -0.384 0.000 2.083 98 L HA -0.120 4.239 4.340 0.030 0.000 0.209 98 L C 2.797 179.627 176.870 -0.066 0.000 1.083 98 L CA 1.004 55.743 54.840 -0.168 0.000 0.752 98 L CB -0.668 41.361 42.059 -0.049 0.000 0.899 98 L HN 0.496 nan 8.230 nan 0.000 0.433 99 G N -0.616 108.118 108.800 -0.109 0.000 2.402 99 G HA2 -0.293 3.685 3.960 0.030 0.000 0.216 99 G HA3 -0.293 3.685 3.960 0.030 0.000 0.216 99 G C 1.622 176.496 174.900 -0.043 0.000 1.162 99 G CA 0.610 45.672 45.100 -0.062 0.000 0.777 99 G HN 0.202 nan 8.290 nan 0.000 0.539 100 M N 0.226 119.781 119.600 -0.076 0.000 2.106 100 M HA -0.166 4.333 4.480 0.030 0.000 0.259 100 M C 2.630 178.922 176.300 -0.014 0.000 1.068 100 M CA 1.775 57.048 55.300 -0.046 0.000 1.100 100 M CB -0.270 32.291 32.600 -0.064 0.000 1.351 100 M HN 0.311 nan 8.290 nan 0.000 0.404 101 Q N -0.458 119.329 119.800 -0.022 0.000 2.224 101 Q HA -0.180 4.178 4.340 0.030 0.000 0.203 101 Q C 2.010 178.029 176.000 0.033 0.000 0.970 101 Q CA 1.095 56.910 55.803 0.020 0.000 0.865 101 Q CB -0.069 28.684 28.738 0.025 0.000 0.922 101 Q HN 0.567 nan 8.270 nan 0.000 0.445 102 Q N 0.482 120.305 119.800 0.038 0.000 2.096 102 Q HA -0.142 4.217 4.340 0.030 0.000 0.204 102 Q C 2.060 178.081 176.000 0.034 0.000 0.982 102 Q CA 1.337 57.170 55.803 0.050 0.000 0.850 102 Q CB -0.239 28.544 28.738 0.075 0.000 0.901 102 Q HN 0.483 nan 8.270 nan 0.000 0.422 103 I N 0.474 121.060 120.570 0.025 0.000 2.233 103 I HA -0.175 4.013 4.170 0.030 0.000 0.243 103 I C 2.378 178.508 176.117 0.022 0.000 1.093 103 I CA 0.849 62.161 61.300 0.021 0.000 1.380 103 I CB -0.509 37.499 38.000 0.014 0.000 1.067 103 I HN 0.047 nan 8.210 nan 0.000 0.413 104 A N 0.987 123.822 122.820 0.025 0.000 1.917 104 A HA -0.256 4.082 4.320 0.030 0.000 0.219 104 A C 2.342 179.944 177.584 0.029 0.000 1.182 104 A CA 2.622 54.677 52.037 0.030 0.000 0.633 104 A CB -1.315 17.710 19.000 0.042 0.000 0.819 104 A HN 0.538 nan 8.150 nan 0.000 0.448 105 T N -4.101 110.471 114.554 0.030 0.000 3.148 105 T HA 0.389 4.757 4.350 0.030 0.000 0.253 105 T C 1.302 176.015 174.700 0.020 0.000 1.134 105 T CA 1.040 63.155 62.100 0.026 0.000 1.051 105 T CB -0.141 68.744 68.868 0.027 0.000 0.959 105 T HN 1.810 nan 8.240 nan 0.000 0.525 106 G N 1.393 110.205 108.800 0.020 0.000 2.137 106 G HA2 -0.208 3.770 3.960 0.030 0.000 0.237 106 G HA3 -0.208 3.770 3.960 0.030 0.000 0.237 106 G C 0.375 175.285 174.900 0.017 0.000 1.002 106 G CA 0.247 45.358 45.100 0.017 0.000 0.702 106 G HN 0.549 nan 8.290 nan 0.000 0.515 107 D N -0.175 120.237 120.400 0.020 0.000 2.366 107 D HA 0.438 5.096 4.640 0.030 0.000 0.205 107 D C 1.386 177.702 176.300 0.025 0.000 1.022 107 D CA 1.231 55.243 54.000 0.020 0.000 0.868 107 D CB 0.652 41.463 40.800 0.019 0.000 0.953 107 D HN 0.863 nan 8.370 nan 0.000 0.514 108 A N -0.612 122.225 122.820 0.028 0.000 2.532 108 A HA 0.593 4.931 4.320 0.030 0.000 0.290 108 A C 0.438 178.035 177.584 0.021 0.000 1.143 108 A CA -0.368 51.686 52.037 0.028 0.000 0.728 108 A CB 1.805 20.829 19.000 0.039 0.000 1.317 108 A HN -0.122 nan 8.150 nan 0.000 0.414 109 S N -0.805 114.906 115.700 0.018 0.000 2.599 109 S HA 0.408 4.896 4.470 0.030 0.000 0.236 109 S C 0.102 174.709 174.600 0.011 0.000 1.077 109 S CA 0.463 58.671 58.200 0.014 0.000 0.906 109 S CB 0.049 63.256 63.200 0.013 0.000 0.804 109 S HN 0.503 nan 8.310 nan 0.000 0.497 110 I N 2.553 123.129 120.570 0.012 0.000 2.497 110 I HA 0.384 4.572 4.170 0.030 0.000 0.284 110 I C -1.582 174.538 176.117 0.005 0.000 1.060 110 I CA -0.334 60.970 61.300 0.007 0.000 1.071 110 I CB 1.859 39.864 38.000 0.007 0.000 1.216 110 I HN 0.054 nan 8.210 nan 0.000 0.442 111 I N 6.687 127.255 120.570 -0.003 0.000 2.509 111 I HA 0.407 4.596 4.170 0.030 0.000 0.293 111 I C -0.151 175.948 176.117 -0.030 0.000 1.020 111 I CA -0.882 60.410 61.300 -0.014 0.000 1.088 111 I CB 2.275 40.264 38.000 -0.019 0.000 1.267 111 I HN 0.089 nan 8.210 nan 0.000 0.430 112 V N 5.278 125.167 119.914 -0.041 0.000 2.350 112 V HA 0.715 4.853 4.120 0.030 0.000 0.276 112 V C 0.337 176.375 176.094 -0.093 0.000 1.028 112 V CA -0.430 61.839 62.300 -0.051 0.000 0.860 112 V CB 1.227 33.027 31.823 -0.038 0.000 0.990 112 V HN 0.881 nan 8.190 nan 0.000 0.453 113 A N 3.753 126.515 122.820 -0.096 0.000 2.414 113 A HA 1.043 5.381 4.320 0.030 0.000 0.306 113 A C 0.219 177.735 177.584 -0.112 0.000 1.054 113 A CA 0.167 52.120 52.037 -0.140 0.000 0.724 113 A CB 2.076 20.986 19.000 -0.150 0.000 1.267 113 A HN 1.281 nan 8.150 nan 0.000 0.418 114 G N -0.218 108.502 108.800 -0.133 0.000 2.552 114 G HA2 0.640 4.618 3.960 0.030 0.000 0.137 114 G HA3 0.640 4.618 3.960 0.030 0.000 0.137 114 G C -0.213 174.626 174.900 -0.102 0.000 1.135 114 G CA 0.494 45.538 45.100 -0.095 0.000 1.047 114 G HN 1.904 nan 8.290 nan 0.000 0.501 115 G N -0.540 108.216 108.800 -0.072 0.000 2.690 115 G HA2 0.780 4.759 3.960 0.030 0.000 0.293 115 G HA3 0.780 4.759 3.960 0.030 0.000 0.293 115 G C -0.703 174.162 174.900 -0.059 0.000 1.399 115 G CA -0.026 45.034 45.100 -0.067 0.000 0.890 115 G HN 1.448 nan 8.290 nan 0.000 0.485 116 M N -0.402 119.162 119.600 -0.059 0.000 2.470 116 M HA 0.903 5.401 4.480 0.030 0.000 0.285 116 M C -1.734 174.533 176.300 -0.055 0.000 1.213 116 M CA -0.987 54.274 55.300 -0.065 0.000 0.901 116 M CB 2.840 35.396 32.600 -0.073 0.000 1.718 116 M HN 0.439 nan 8.290 nan 0.000 0.469 117 E N 0.746 120.910 120.200 -0.060 0.000 2.347 117 E HA 0.483 4.851 4.350 0.030 0.000 0.285 117 E C -1.959 174.618 176.600 -0.038 0.000 0.925 117 E CA -0.150 56.224 56.400 -0.043 0.000 0.779 117 E CB 2.497 32.174 29.700 -0.039 0.000 1.233 117 E HN 0.710 nan 8.360 nan 0.000 0.414 118 S N 5.111 120.798 115.700 -0.023 0.000 2.577 118 S HA 0.306 4.795 4.470 0.030 0.000 0.294 118 S C 0.646 175.272 174.600 0.044 0.000 1.161 118 S CA -0.376 57.825 58.200 0.003 0.000 1.143 118 S CB 0.150 63.337 63.200 -0.022 0.000 0.991 118 S HN 0.706 nan 8.310 nan 0.000 0.475 119 M N 2.239 121.891 119.600 0.087 0.000 2.288 119 M HA -0.023 4.475 4.480 0.030 0.000 0.266 119 M C 2.221 178.704 176.300 0.306 0.000 1.072 119 M CA 0.913 56.308 55.300 0.158 0.000 1.132 119 M CB -0.371 32.309 32.600 0.133 0.000 1.386 119 M HN 0.555 nan 8.290 nan 0.000 0.432 120 S N 0.483 116.309 115.700 0.210 0.000 2.370 120 S HA -0.074 4.414 4.470 0.030 0.000 0.226 120 S C 1.740 176.327 174.600 -0.022 0.000 1.033 120 S CA 1.187 59.352 58.200 -0.058 0.000 1.011 120 S CB -0.119 62.990 63.200 -0.150 0.000 0.852 120 S HN 0.424 nan 8.310 nan 0.000 0.457 121 M N 0.770 120.382 119.600 0.021 0.000 2.495 121 M HA 0.301 4.799 4.480 0.030 0.000 0.237 121 M C 0.721 177.047 176.300 0.044 0.000 1.131 121 M CA -0.169 55.144 55.300 0.021 0.000 1.032 121 M CB -1.260 31.348 32.600 0.013 0.000 1.513 121 M HN 0.154 nan 8.290 nan 0.000 0.488 122 A N 3.533 126.390 122.820 0.061 0.000 2.520 122 A HA 0.350 4.688 4.320 0.030 0.000 0.245 122 A C -1.990 175.629 177.584 0.057 0.000 1.072 122 A CA -0.621 51.446 52.037 0.051 0.000 0.761 122 A CB -0.701 18.327 19.000 0.045 0.000 1.004 122 A HN 0.162 nan 8.150 nan 0.000 0.499 123 P HA 0.422 nan 4.420 nan 0.000 0.283 123 P C -0.846 176.485 177.300 0.053 0.000 1.278 123 P CA -0.444 62.710 63.100 0.090 0.000 0.834 123 P CB 0.751 32.500 31.700 0.081 0.000 1.150 124 H N -1.014 118.091 119.070 0.057 0.000 2.505 124 H HA 0.464 5.039 4.556 0.031 0.000 0.351 124 H C 0.425 175.794 175.328 0.069 0.000 1.151 124 H CA 0.290 56.377 56.048 0.064 0.000 1.339 124 H CB 0.402 30.202 29.762 0.063 0.000 1.483 124 H HN 0.655 nan 8.280 nan 0.000 0.558 125 C N 0.482 119.887 119.300 0.176 0.000 3.323 125 C HA 0.984 5.462 4.460 0.030 0.000 0.324 125 C C -1.027 174.059 174.990 0.160 0.000 1.428 125 C CA -0.550 58.552 59.018 0.139 0.000 1.368 125 C CB 0.797 28.588 27.740 0.085 0.000 1.731 125 C HN 1.036 nan 8.230 nan 0.000 0.455 126 A N 0.164 123.064 122.820 0.133 0.000 2.555 126 A HA 0.626 4.964 4.320 0.030 0.000 0.297 126 A C -1.220 176.393 177.584 0.049 0.000 1.060 126 A CA -0.217 51.888 52.037 0.112 0.000 0.710 126 A CB 0.571 19.675 19.000 0.173 0.000 1.282 126 A HN 1.351 nan 8.150 nan 0.000 0.399 127 H N 3.189 122.221 119.070 -0.063 0.000 2.944 127 H HA 0.449 5.023 4.556 0.030 0.000 0.278 127 H C -0.571 174.662 175.328 -0.158 0.000 1.083 127 H CA 0.214 56.212 56.048 -0.084 0.000 1.479 127 H CB 0.508 30.233 29.762 -0.062 0.000 1.486 127 H HN 0.543 nan 8.280 nan 0.000 0.493 128 L N 5.092 126.029 121.223 -0.478 0.000 3.069 128 L HA 0.207 4.566 4.340 0.030 0.000 0.271 128 L C 2.209 178.832 176.870 -0.413 0.000 1.201 128 L CA -0.172 54.397 54.840 -0.452 0.000 1.015 128 L CB 0.278 42.152 42.059 -0.308 0.000 1.371 128 L HN 0.539 nan 8.230 nan 0.000 0.574 129 R N 0.699 120.866 120.500 -0.555 0.000 2.070 129 R HA -0.065 4.293 4.340 0.030 0.000 0.233 129 R C 2.244 178.409 176.300 -0.224 0.000 1.137 129 R CA 1.632 57.555 56.100 -0.296 0.000 0.945 129 R CB -0.490 29.712 30.300 -0.163 0.000 0.845 129 R HN 0.381 nan 8.270 nan 0.000 0.430 130 G N 0.127 108.768 108.800 -0.265 0.000 2.471 130 G HA2 0.125 4.103 3.960 0.030 0.000 0.219 130 G HA3 0.125 4.103 3.960 0.030 0.000 0.219 130 G C 0.505 175.326 174.900 -0.131 0.000 1.125 130 G CA 0.570 45.590 45.100 -0.133 0.000 0.775 130 G HN 0.644 nan 8.290 nan 0.000 0.548 131 G N -1.812 106.872 108.800 -0.194 0.000 2.705 131 G HA2 0.020 3.999 3.960 0.030 0.000 0.686 131 G HA3 0.020 3.999 3.960 0.030 0.000 0.686 131 G C -0.606 174.208 174.900 -0.143 0.000 1.285 131 G CA -0.460 44.544 45.100 -0.159 0.000 0.800 131 G HN 0.818 nan 8.290 nan 0.000 0.611 132 V N 3.819 123.655 119.914 -0.130 0.000 2.304 132 V HA 0.255 4.393 4.120 0.030 0.000 0.269 132 V C 1.525 177.617 176.094 -0.003 0.000 1.036 132 V CA -0.418 61.844 62.300 -0.064 0.000 0.840 132 V CB 1.202 33.006 31.823 -0.032 0.000 1.036 132 V HN 0.768 nan 8.190 nan 0.000 0.466 133 K N 3.225 123.624 120.400 -0.003 0.000 2.152 133 K HA 0.037 4.375 4.320 0.030 0.000 0.206 133 K C 0.417 177.031 176.600 0.024 0.000 1.048 133 K CA 1.365 57.656 56.287 0.007 0.000 0.933 133 K CB 0.123 32.626 32.500 0.005 0.000 0.721 133 K HN 0.682 nan 8.250 nan 0.000 0.447 134 M N -2.129 117.494 119.600 0.038 0.000 2.660 134 M HA 0.324 4.822 4.480 0.030 0.000 0.281 134 M C -1.482 174.855 176.300 0.062 0.000 1.131 134 M CA 0.330 55.657 55.300 0.045 0.000 0.858 134 M CB 1.913 34.531 32.600 0.030 0.000 1.732 134 M HN 0.307 nan 8.290 nan 0.000 0.516 135 G N 2.466 111.302 108.800 0.060 0.000 2.755 135 G HA2 -0.101 3.877 3.960 0.030 0.000 0.686 135 G HA3 -0.101 3.877 3.960 0.030 0.000 0.686 135 G C -1.305 173.651 174.900 0.093 0.000 1.427 135 G CA -0.254 44.883 45.100 0.061 0.000 0.873 135 G HN 0.894 nan 8.290 nan 0.000 0.580 136 D N -0.212 120.223 120.400 0.059 0.000 2.419 136 D HA 0.518 5.177 4.640 0.030 0.000 0.236 136 D C 0.734 177.110 176.300 0.126 0.000 1.165 136 D CA 1.277 55.294 54.000 0.027 0.000 0.882 136 D CB 0.396 41.185 40.800 -0.019 0.000 1.201 136 D HN 0.716 nan 8.370 nan 0.000 0.443 137 F N -2.158 117.801 119.950 0.016 0.000 2.620 137 F HA 0.570 5.115 4.527 0.030 0.000 0.320 137 F C -0.399 175.419 175.800 0.030 0.000 1.069 137 F CA -1.318 56.695 58.000 0.023 0.000 0.953 137 F CB 1.343 40.354 39.000 0.020 0.000 1.322 137 F HN -0.135 nan 8.300 nan 0.000 0.479 138 K N 2.405 122.967 120.400 0.269 0.000 2.201 138 K HA 0.386 4.725 4.320 0.030 0.000 0.278 138 K C -0.738 176.024 176.600 0.271 0.000 1.027 138 K CA -0.828 55.552 56.287 0.156 0.000 0.909 138 K CB 1.279 33.864 32.500 0.142 0.000 1.062 138 K HN 0.540 nan 8.250 nan 0.000 0.465 139 M N 4.303 123.995 119.600 0.153 0.000 2.120 139 M HA 0.258 4.756 4.480 0.030 0.000 0.354 139 M C -0.303 176.150 176.300 0.255 0.000 1.287 139 M CA -0.513 54.922 55.300 0.225 0.000 1.103 139 M CB 0.476 33.165 32.600 0.147 0.000 1.623 139 M HN 0.355 nan 8.290 nan 0.000 0.471 140 I N 2.959 123.657 120.570 0.213 0.000 2.331 140 I HA 0.150 4.339 4.170 0.030 0.000 0.292 140 I C 0.382 176.488 176.117 -0.018 0.000 0.998 140 I CA -0.640 60.732 61.300 0.120 0.000 1.267 140 I CB 0.959 39.006 38.000 0.079 0.000 1.386 140 I HN 0.500 nan 8.210 nan 0.000 0.476 141 D N 5.066 125.354 120.400 -0.186 0.000 2.358 141 D HA -0.002 4.656 4.640 0.030 0.000 0.258 141 D C 1.347 177.511 176.300 -0.226 0.000 1.223 141 D CA 0.075 53.738 54.000 -0.561 0.000 0.886 141 D CB 1.208 41.759 40.800 -0.415 0.000 1.120 141 D HN 0.706 nan 8.370 nan 0.000 0.482 142 T N 1.341 115.785 114.554 -0.184 0.000 2.995 142 T HA -0.166 4.202 4.350 0.030 0.000 0.269 142 T C 1.987 176.646 174.700 -0.069 0.000 1.091 142 T CA 0.532 62.582 62.100 -0.083 0.000 1.128 142 T CB -0.127 68.714 68.868 -0.045 0.000 0.891 142 T HN 0.485 nan 8.240 nan 0.000 0.492 143 M N 0.563 120.120 119.600 -0.072 0.000 2.086 143 M HA -0.039 4.459 4.480 0.030 0.000 0.261 143 M C 1.836 178.100 176.300 -0.059 0.000 1.067 143 M CA 1.764 57.034 55.300 -0.050 0.000 1.116 143 M CB -0.212 32.378 32.600 -0.017 0.000 1.348 143 M HN 0.161 nan 8.290 nan 0.000 0.407 144 I N 0.443 120.985 120.570 -0.047 0.000 2.163 144 I HA -0.227 3.961 4.170 0.030 0.000 0.240 144 I C 2.382 178.479 176.117 -0.034 0.000 1.081 144 I CA 1.381 62.673 61.300 -0.013 0.000 1.353 144 I CB -1.568 36.453 38.000 0.034 0.000 1.054 144 I HN 0.304 nan 8.210 nan 0.000 0.407 145 K N 1.607 121.983 120.400 -0.039 0.000 1.985 145 K HA -0.173 4.166 4.320 0.030 0.000 0.210 145 K C 1.464 178.026 176.600 -0.065 0.000 1.047 145 K CA 1.857 58.118 56.287 -0.044 0.000 0.932 145 K CB -0.244 32.234 32.500 -0.036 0.000 0.716 145 K HN 0.183 nan 8.250 nan 0.000 0.439 146 D N -1.511 118.851 120.400 -0.063 0.000 2.350 146 D HA 0.103 4.761 4.640 0.030 0.000 0.213 146 D C 1.351 177.608 176.300 -0.072 0.000 1.031 146 D CA 0.875 54.836 54.000 -0.065 0.000 0.861 146 D CB 0.665 41.436 40.800 -0.050 0.000 0.926 146 D HN 0.450 nan 8.370 nan 0.000 0.520 147 G N -0.178 108.573 108.800 -0.081 0.000 2.742 147 G HA2 0.107 4.085 3.960 0.030 0.000 0.204 147 G HA3 0.107 4.085 3.960 0.030 0.000 0.204 147 G C 1.342 176.167 174.900 -0.124 0.000 1.126 147 G CA -0.064 44.978 45.100 -0.097 0.000 0.829 147 G HN 0.182 nan 8.290 nan 0.000 0.574 148 L N 0.668 121.801 121.223 -0.151 0.000 2.749 148 L HA 0.279 4.637 4.340 0.030 0.000 0.242 148 L C 0.316 176.993 176.870 -0.321 0.000 1.103 148 L CA 0.180 54.853 54.840 -0.279 0.000 0.906 148 L CB 0.803 42.660 42.059 -0.337 0.000 1.228 148 L HN -0.048 nan 8.230 nan 0.000 0.517 149 T N 0.263 114.717 114.554 -0.167 0.000 2.806 149 T HA 0.143 4.511 4.350 0.030 0.000 0.290 149 T C -0.472 174.167 174.700 -0.103 0.000 0.966 149 T CA -0.266 61.776 62.100 -0.097 0.000 1.060 149 T CB 1.759 70.598 68.868 -0.049 0.000 0.927 149 T HN -0.033 nan 8.240 nan 0.000 0.485 150 D N 1.690 122.050 120.400 -0.067 0.000 2.383 150 D HA 0.370 5.029 4.640 0.030 0.000 0.252 150 D C 1.014 177.158 176.300 -0.260 0.000 1.166 150 D CA -0.289 53.643 54.000 -0.113 0.000 0.879 150 D CB 0.782 41.575 40.800 -0.012 0.000 1.164 150 D HN 0.510 nan 8.370 nan 0.000 0.462 151 A N 3.303 125.830 122.820 -0.488 0.000 2.066 151 A HA -0.050 4.288 4.320 0.030 0.000 0.218 151 A C 1.397 178.573 177.584 -0.680 0.000 1.157 151 A CA 0.765 52.417 52.037 -0.641 0.000 0.670 151 A CB -0.463 18.027 19.000 -0.849 0.000 0.804 151 A HN 0.637 nan 8.150 nan 0.000 0.453 152 F N -3.073 116.740 119.950 -0.229 0.000 2.530 152 F HA 0.172 4.717 4.527 0.030 0.000 0.292 152 F C 1.500 176.870 175.800 -0.717 0.000 1.109 152 F CA 0.508 58.244 58.000 -0.440 0.000 1.450 152 F CB -0.248 38.471 39.000 -0.467 0.000 1.114 152 F HN 0.238 nan 8.300 nan 0.000 0.560 153 Y N -0.964 119.206 120.300 -0.217 0.000 2.453 153 Y HA 0.438 5.006 4.550 0.030 0.000 0.247 153 Y C 1.916 177.513 175.900 -0.505 0.000 1.124 153 Y CA -0.077 57.750 58.100 -0.456 0.000 1.243 153 Y CB 0.466 38.395 38.460 -0.886 0.000 1.213 153 Y HN 0.070 nan 8.280 nan 0.000 0.523 154 G N 0.183 108.824 108.800 -0.266 0.000 2.179 154 G HA2 -0.338 3.640 3.960 0.030 0.000 0.260 154 G HA3 -0.338 3.640 3.960 0.030 0.000 0.260 154 G C -0.124 174.776 174.900 0.001 0.000 0.977 154 G CA 0.535 45.564 45.100 -0.118 0.000 0.641 154 G HN 0.390 nan 8.290 nan 0.000 0.533 155 Y N -0.399 119.962 120.300 0.102 0.000 2.534 155 Y HA 0.809 5.377 4.550 0.030 0.000 0.329 155 Y C 0.565 176.516 175.900 0.084 0.000 1.154 155 Y CA -2.890 55.272 58.100 0.103 0.000 1.192 155 Y CB 0.340 38.857 38.460 0.095 0.000 1.275 155 Y HN 0.275 nan 8.280 nan 0.000 0.491 156 H N 2.692 121.930 119.070 0.281 0.000 2.913 156 H HA 0.024 4.598 4.556 0.030 0.000 0.365 156 H C 1.069 176.402 175.328 0.009 0.000 1.155 156 H CA 0.448 56.576 56.048 0.132 0.000 1.417 156 H CB 1.005 30.864 29.762 0.162 0.000 1.386 156 H HN 0.830 nan 8.280 nan 0.000 0.614 157 M N 3.002 122.476 119.600 -0.210 0.000 2.202 157 M HA -0.116 4.382 4.480 0.030 0.000 0.262 157 M C 2.406 178.459 176.300 -0.411 0.000 1.063 157 M CA 1.363 56.609 55.300 -0.090 0.000 1.097 157 M CB -1.543 31.109 32.600 0.086 0.000 1.382 157 M HN 0.796 nan 8.290 nan 0.000 0.413 158 G N -0.069 108.440 108.800 -0.486 0.000 2.469 158 G HA2 -0.237 3.741 3.960 0.030 0.000 0.220 158 G HA3 -0.237 3.741 3.960 0.030 0.000 0.220 158 G C 1.558 175.808 174.900 -1.083 0.000 1.136 158 G CA 1.677 45.777 45.100 -1.666 0.000 0.759 158 G HN 0.421 nan 8.290 nan 0.000 0.562 159 T N 0.848 114.993 114.554 -0.681 0.000 2.777 159 T HA -0.143 4.225 4.350 0.030 0.000 0.266 159 T C 2.815 177.188 174.700 -0.546 0.000 1.040 159 T CA 2.128 63.893 62.100 -0.559 0.000 1.141 159 T CB -0.583 67.844 68.868 -0.735 0.000 0.868 159 T HN 0.606 nan 8.240 nan 0.000 0.444 160 T N 0.877 115.177 114.554 -0.423 0.000 2.881 160 T HA 0.019 4.388 4.350 0.030 0.000 0.270 160 T C 2.162 176.660 174.700 -0.336 0.000 1.068 160 T CA 1.165 63.108 62.100 -0.262 0.000 1.131 160 T CB -0.448 68.370 68.868 -0.084 0.000 0.871 160 T HN 0.315 nan 8.240 nan 0.000 0.479 161 A N 1.486 123.955 122.820 -0.585 0.000 1.929 161 A HA 0.007 4.345 4.320 0.030 0.000 0.216 161 A C 2.462 179.846 177.584 -0.333 0.000 1.176 161 A CA 1.123 52.813 52.037 -0.579 0.000 0.628 161 A CB -0.433 17.879 19.000 -1.147 0.000 0.816 161 A HN 0.454 nan 8.150 nan 0.000 0.444 162 E N 0.847 120.853 120.200 -0.324 0.000 2.051 162 E HA -0.174 4.194 4.350 0.030 0.000 0.192 162 E C 1.704 178.216 176.600 -0.146 0.000 0.991 162 E CA 1.190 57.475 56.400 -0.191 0.000 0.799 162 E CB -0.466 29.124 29.700 -0.183 0.000 0.748 162 E HN 0.580 nan 8.360 nan 0.000 0.449 163 N N 0.602 119.194 118.700 -0.181 0.000 2.104 163 N HA -0.133 4.625 4.740 0.030 0.000 0.190 163 N C 2.034 177.528 175.510 -0.026 0.000 1.024 163 N CA 0.989 53.971 53.050 -0.114 0.000 0.853 163 N CB -0.450 37.958 38.487 -0.133 0.000 1.008 163 N HN 0.027 nan 8.380 nan 0.000 0.424 164 V N 1.430 121.327 119.914 -0.028 0.000 2.548 164 V HA -0.100 4.038 4.120 0.030 0.000 0.249 164 V C 2.408 178.581 176.094 0.131 0.000 1.055 164 V CA 1.492 63.838 62.300 0.077 0.000 1.065 164 V CB -0.850 30.944 31.823 -0.049 0.000 0.681 164 V HN 0.281 nan 8.190 nan 0.000 0.462 165 A N 0.054 122.888 122.820 0.023 0.000 1.902 165 A HA -0.221 4.117 4.320 0.030 0.000 0.217 165 A C 2.297 179.924 177.584 0.072 0.000 1.181 165 A CA 1.902 53.964 52.037 0.040 0.000 0.623 165 A CB -0.356 18.638 19.000 -0.009 0.000 0.818 165 A HN 0.543 nan 8.150 nan 0.000 0.443 166 K N -0.830 119.593 120.400 0.038 0.000 2.025 166 K HA -0.156 4.182 4.320 0.030 0.000 0.207 166 K C 2.404 179.024 176.600 0.032 0.000 1.049 166 K CA 1.470 57.770 56.287 0.022 0.000 0.933 166 K CB -0.196 32.297 32.500 -0.011 0.000 0.714 166 K HN 0.616 nan 8.250 nan 0.000 0.438 167 Q N -0.387 119.450 119.800 0.060 0.000 2.124 167 Q HA -0.173 4.185 4.340 0.030 0.000 0.202 167 Q C 0.947 176.889 176.000 -0.097 0.000 0.977 167 Q CA 1.531 57.332 55.803 -0.004 0.000 0.850 167 Q CB 0.062 28.835 28.738 0.059 0.000 0.901 167 Q HN 0.394 nan 8.270 nan 0.000 0.429 168 W N 0.776 122.052 121.300 -0.040 0.000 3.316 168 W HA 0.216 4.895 4.660 0.032 0.000 0.327 168 W C -0.157 176.345 176.519 -0.028 0.000 1.232 168 W CA -0.170 57.154 57.345 -0.034 0.000 1.805 168 W CB 0.419 29.856 29.460 -0.038 0.000 1.090 168 W HN 0.132 nan 8.180 nan 0.000 0.654 169 Q N 0.565 120.435 119.800 0.118 0.000 2.443 169 Q HA -0.215 4.143 4.340 0.030 0.000 0.337 169 Q C -0.581 175.470 176.000 0.086 0.000 1.401 169 Q CA 0.609 56.454 55.803 0.069 0.000 0.943 169 Q CB -2.045 26.711 28.738 0.029 0.000 1.177 169 Q HN 0.349 nan 8.270 nan 0.000 0.394 170 L N 1.286 122.565 121.223 0.092 0.000 2.262 170 L HA 0.283 4.641 4.340 0.030 0.000 0.288 170 L C 0.981 177.878 176.870 0.045 0.000 1.035 170 L CA -0.470 54.411 54.840 0.069 0.000 0.820 170 L CB 1.326 43.417 42.059 0.054 0.000 1.204 170 L HN 0.250 nan 8.230 nan 0.000 0.424 171 S N 1.972 117.698 115.700 0.043 0.000 2.576 171 S HA 0.084 4.573 4.470 0.030 0.000 0.272 171 S C 1.121 175.744 174.600 0.038 0.000 1.352 171 S CA -0.530 57.692 58.200 0.037 0.000 1.021 171 S CB 1.361 64.583 63.200 0.037 0.000 0.887 171 S HN 0.705 nan 8.310 nan 0.000 0.542 172 R N 1.363 121.884 120.500 0.036 0.000 2.112 172 R HA -0.168 4.190 4.340 0.030 0.000 0.242 172 R C 1.333 177.662 176.300 0.048 0.000 1.137 172 R CA 2.568 58.692 56.100 0.041 0.000 0.944 172 R CB -1.317 29.004 30.300 0.035 0.000 0.857 172 R HN 0.819 nan 8.270 nan 0.000 0.435 173 D N -0.120 120.306 120.400 0.044 0.000 2.149 173 D HA -0.193 4.466 4.640 0.030 0.000 0.198 173 D C 1.741 178.077 176.300 0.061 0.000 0.990 173 D CA 1.705 55.734 54.000 0.047 0.000 0.839 173 D CB -0.287 40.536 40.800 0.039 0.000 0.948 173 D HN 0.621 nan 8.370 nan 0.000 0.460 174 E N 0.461 120.698 120.200 0.063 0.000 2.107 174 E HA -0.170 4.198 4.350 0.030 0.000 0.191 174 E C 1.902 178.565 176.600 0.104 0.000 0.982 174 E CA 0.720 57.168 56.400 0.080 0.000 0.809 174 E CB 0.077 29.818 29.700 0.068 0.000 0.756 174 E HN 0.276 nan 8.360 nan 0.000 0.459 175 Q N 0.216 120.063 119.800 0.079 0.000 2.084 175 Q HA -0.170 4.188 4.340 0.030 0.000 0.202 175 Q C 1.734 177.819 176.000 0.143 0.000 0.978 175 Q CA 1.572 57.427 55.803 0.087 0.000 0.844 175 Q CB 0.019 28.791 28.738 0.057 0.000 0.898 175 Q HN 0.327 nan 8.270 nan 0.000 0.426 176 D N 0.399 120.865 120.400 0.110 0.000 2.144 176 D HA -0.097 4.561 4.640 0.030 0.000 0.200 176 D C 1.771 178.135 176.300 0.106 0.000 0.978 176 D CA 1.202 55.263 54.000 0.102 0.000 0.833 176 D CB -0.233 40.608 40.800 0.069 0.000 0.961 176 D HN 0.248 nan 8.370 nan 0.000 0.470 177 A N 0.516 123.400 122.820 0.107 0.000 1.883 177 A HA -0.209 4.130 4.320 0.030 0.000 0.217 177 A C 2.168 179.821 177.584 0.114 0.000 1.186 177 A CA 1.244 53.336 52.037 0.092 0.000 0.624 177 A CB -1.189 17.864 19.000 0.087 0.000 0.822 177 A HN 0.276 nan 8.150 nan 0.000 0.444 178 F N 0.809 120.775 119.950 0.027 0.000 2.095 178 F HA -0.151 4.394 4.527 0.030 0.000 0.298 178 F C 2.564 178.378 175.800 0.023 0.000 1.104 178 F CA 1.519 59.535 58.000 0.027 0.000 1.232 178 F CB -0.311 38.710 39.000 0.034 0.000 0.987 178 F HN 0.272 nan 8.300 nan 0.000 0.475 179 A N -0.193 122.791 122.820 0.273 0.000 1.858 179 A HA -0.163 4.176 4.320 0.030 0.000 0.216 179 A C 2.279 179.882 177.584 0.032 0.000 1.190 179 A CA 2.077 54.217 52.037 0.172 0.000 0.617 179 A CB -1.421 17.674 19.000 0.157 0.000 0.827 179 A HN 0.261 nan 8.150 nan 0.000 0.443 180 V N -0.059 119.868 119.914 0.021 0.000 2.332 180 V HA -0.283 3.855 4.120 0.030 0.000 0.248 180 V C 3.045 179.103 176.094 -0.061 0.000 1.055 180 V CA 2.053 64.343 62.300 -0.017 0.000 1.038 180 V CB -1.262 30.559 31.823 -0.002 0.000 0.651 180 V HN 0.637 nan 8.190 nan 0.000 0.450 181 A N -0.861 121.902 122.820 -0.095 0.000 1.902 181 A HA -0.232 4.107 4.320 0.030 0.000 0.217 181 A C 2.553 180.029 177.584 -0.180 0.000 1.181 181 A CA 2.162 54.113 52.037 -0.143 0.000 0.623 181 A CB -0.771 18.116 19.000 -0.189 0.000 0.818 181 A HN 0.484 nan 8.150 nan 0.000 0.443 182 S N -0.978 114.581 115.700 -0.236 0.000 2.359 182 S HA -0.217 4.271 4.470 0.030 0.000 0.224 182 S C 2.232 176.772 174.600 -0.101 0.000 1.035 182 S CA 1.667 59.751 58.200 -0.194 0.000 1.018 182 S CB -0.386 62.712 63.200 -0.169 0.000 0.876 182 S HN 0.594 nan 8.310 nan 0.000 0.448 183 Q N 1.078 120.827 119.800 -0.086 0.000 2.061 183 Q HA -0.102 4.257 4.340 0.030 0.000 0.204 183 Q C 2.021 177.965 176.000 -0.095 0.000 0.984 183 Q CA 1.743 57.494 55.803 -0.086 0.000 0.846 183 Q CB -0.924 27.763 28.738 -0.084 0.000 0.902 183 Q HN 0.714 nan 8.270 nan 0.000 0.421 184 N N 0.392 119.039 118.700 -0.089 0.000 2.142 184 N HA -0.121 4.637 4.740 0.030 0.000 0.186 184 N C 1.768 177.228 175.510 -0.083 0.000 1.023 184 N CA 0.761 53.760 53.050 -0.085 0.000 0.852 184 N CB 0.016 38.461 38.487 -0.070 0.000 0.998 184 N HN 0.186 nan 8.380 nan 0.000 0.424 185 K N 0.777 121.127 120.400 -0.083 0.000 2.057 185 K HA -0.044 4.294 4.320 0.030 0.000 0.207 185 K C 2.131 178.702 176.600 -0.048 0.000 1.049 185 K CA 1.136 57.378 56.287 -0.074 0.000 0.931 185 K CB -0.074 32.376 32.500 -0.083 0.000 0.714 185 K HN 0.155 nan 8.250 nan 0.000 0.440 186 A N 1.404 124.218 122.820 -0.009 0.000 1.929 186 A HA -0.184 4.154 4.320 0.030 0.000 0.216 186 A C 2.049 179.672 177.584 0.065 0.000 1.176 186 A CA 1.317 53.417 52.037 0.105 0.000 0.628 186 A CB -0.312 18.749 19.000 0.101 0.000 0.816 186 A HN 0.353 nan 8.150 nan 0.000 0.444 187 E N -0.001 120.150 120.200 -0.082 0.000 2.072 187 E HA -0.106 4.262 4.350 0.030 0.000 0.191 187 E C 2.149 178.687 176.600 -0.104 0.000 0.985 187 E CA 0.913 57.200 56.400 -0.190 0.000 0.801 187 E CB -0.210 29.292 29.700 -0.330 0.000 0.750 187 E HN 0.523 nan 8.360 nan 0.000 0.452 188 A N 1.408 124.175 122.820 -0.088 0.000 1.877 188 A HA -0.117 4.222 4.320 0.030 0.000 0.216 188 A C 2.417 179.939 177.584 -0.104 0.000 1.186 188 A CA 1.903 53.892 52.037 -0.080 0.000 0.620 188 A CB -0.838 18.116 19.000 -0.077 0.000 0.822 188 A HN 0.406 nan 8.150 nan 0.000 0.443 189 A N -0.803 121.926 122.820 -0.153 0.000 1.865 189 A HA -0.262 4.077 4.320 0.030 0.000 0.217 189 A C 2.234 179.635 177.584 -0.304 0.000 1.191 189 A CA 1.999 53.844 52.037 -0.321 0.000 0.623 189 A CB -0.756 17.910 19.000 -0.557 0.000 0.826 189 A HN 0.669 nan 8.150 nan 0.000 0.444 190 Q N -0.338 119.412 119.800 -0.084 0.000 2.077 190 Q HA -0.240 4.118 4.340 0.030 0.000 0.206 190 Q C 2.047 178.079 176.000 0.053 0.000 0.989 190 Q CA 2.162 58.048 55.803 0.138 0.000 0.853 190 Q CB -0.149 28.739 28.738 0.249 0.000 0.907 190 Q HN 0.670 nan 8.270 nan 0.000 0.418 191 K N -0.100 120.313 120.400 0.021 0.000 2.155 191 K HA -0.109 4.229 4.320 0.030 0.000 0.203 191 K C 1.522 178.117 176.600 -0.008 0.000 1.052 191 K CA 1.181 57.483 56.287 0.026 0.000 0.948 191 K CB 0.101 32.618 32.500 0.028 0.000 0.728 191 K HN 0.255 nan 8.250 nan 0.000 0.448 192 D N -0.381 119.991 120.400 -0.046 0.000 2.312 192 D HA -0.037 4.622 4.640 0.030 0.000 0.211 192 D C 1.007 177.270 176.300 -0.062 0.000 0.964 192 D CA 1.042 55.007 54.000 -0.059 0.000 0.877 192 D CB 0.273 41.022 40.800 -0.085 0.000 0.924 192 D HN 0.435 nan 8.370 nan 0.000 0.515 193 G N 0.718 109.480 108.800 -0.064 0.000 2.131 193 G HA2 -0.323 3.655 3.960 0.030 0.000 0.223 193 G HA3 -0.323 3.655 3.960 0.030 0.000 0.223 193 G C 1.086 175.929 174.900 -0.094 0.000 0.990 193 G CA 0.020 45.092 45.100 -0.047 0.000 0.671 193 G HN 0.304 nan 8.290 nan 0.000 0.521 194 R N -0.993 119.378 120.500 -0.215 0.000 2.276 194 R HA 0.169 4.527 4.340 0.030 0.000 0.203 194 R C 1.477 177.594 176.300 -0.306 0.000 1.017 194 R CA 0.917 56.843 56.100 -0.291 0.000 1.010 194 R CB -0.175 29.883 30.300 -0.404 0.000 0.900 194 R HN 0.441 nan 8.270 nan 0.000 0.469 195 F N 0.552 120.479 119.950 -0.039 0.000 2.776 195 F HA 0.136 4.679 4.527 0.027 0.000 0.300 195 F C 2.127 177.865 175.800 -0.104 0.000 1.116 195 F CA 0.052 58.015 58.000 -0.062 0.000 1.375 195 F CB -0.148 38.833 39.000 -0.033 0.000 1.109 195 F HN -0.157 nan 8.300 nan 0.000 0.585 196 K N 0.741 121.168 120.400 0.046 0.000 2.063 196 K HA -0.206 4.133 4.320 0.030 0.000 0.208 196 K C 1.476 178.012 176.600 -0.108 0.000 1.048 196 K CA 1.980 58.260 56.287 -0.011 0.000 0.928 196 K CB -0.115 32.378 32.500 -0.012 0.000 0.713 196 K HN 0.063 nan 8.250 nan 0.000 0.442 197 D N 0.504 120.794 120.400 -0.185 0.000 2.123 197 D HA -0.192 4.466 4.640 0.030 0.000 0.196 197 D C 1.843 177.641 176.300 -0.836 0.000 0.992 197 D CA 1.673 55.441 54.000 -0.387 0.000 0.833 197 D CB -0.053 40.561 40.800 -0.311 0.000 0.954 197 D HN 0.599 nan 8.370 nan 0.000 0.455 198 E N 0.207 119.898 120.200 -0.848 0.000 2.190 198 E HA -0.016 4.353 4.350 0.030 0.000 0.191 198 E C 0.809 177.236 176.600 -0.288 0.000 0.978 198 E CA 0.070 55.957 56.400 -0.854 0.000 0.839 198 E CB 0.040 29.499 29.700 -0.401 0.000 0.787 198 E HN 0.192 nan 8.360 nan 0.000 0.473 199 I N 2.695 123.172 120.570 -0.155 0.000 2.496 199 I HA 0.045 4.233 4.170 0.030 0.000 0.285 199 I C -0.145 175.948 176.117 -0.040 0.000 1.080 199 I CA -0.450 60.819 61.300 -0.052 0.000 1.404 199 I CB 1.496 39.497 38.000 0.001 0.000 1.403 199 I HN -0.021 nan 8.210 nan 0.000 0.539 200 V N 9.109 129.024 119.914 0.002 0.000 2.483 200 V HA 0.477 4.615 4.120 0.030 0.000 0.295 200 V C -2.193 173.941 176.094 0.067 0.000 1.035 200 V CA -2.053 60.262 62.300 0.024 0.000 0.896 200 V CB 1.879 33.719 31.823 0.030 0.000 0.986 200 V HN 0.530 nan 8.190 nan 0.000 0.447 201 P HA 0.235 nan 4.420 nan 0.000 0.271 201 P C -1.408 175.976 177.300 0.141 0.000 1.218 201 P CA 0.125 63.284 63.100 0.098 0.000 0.780 201 P CB 0.292 32.021 31.700 0.049 0.000 0.901 202 F N 3.315 123.299 119.950 0.056 0.000 2.467 202 F HA 0.435 4.974 4.527 0.019 0.000 0.336 202 F C -0.504 175.334 175.800 0.063 0.000 1.123 202 F CA -1.013 57.004 58.000 0.027 0.000 0.964 202 F CB 0.875 39.853 39.000 -0.037 0.000 1.136 202 F HN 0.087 nan 8.300 nan 0.000 0.447 203 I N 7.560 127.717 120.570 -0.688 0.000 2.301 203 I HA 0.166 4.354 4.170 0.030 0.000 0.292 203 I C -0.357 175.486 176.117 -0.457 0.000 1.046 203 I CA -0.571 60.483 61.300 -0.410 0.000 1.282 203 I CB 0.820 38.617 38.000 -0.338 0.000 1.409 203 I HN 0.234 nan 8.210 nan 0.000 0.484 204 V N 7.782 127.715 119.914 0.032 0.000 2.387 204 V HA 0.097 4.235 4.120 0.030 0.000 0.260 204 V C 0.929 177.056 176.094 0.055 0.000 1.054 204 V CA -0.692 61.727 62.300 0.199 0.000 0.967 204 V CB 0.117 32.126 31.823 0.310 0.000 1.036 204 V HN 0.570 nan 8.190 nan 0.000 0.481 205 K N 3.508 123.918 120.400 0.016 0.000 2.414 205 K HA 0.378 4.716 4.320 0.030 0.000 0.272 205 K C 0.524 177.137 176.600 0.021 0.000 0.993 205 K CA 0.289 56.572 56.287 -0.006 0.000 0.964 205 K CB 1.336 33.826 32.500 -0.016 0.000 0.925 205 K HN 0.837 nan 8.250 nan 0.000 0.487 206 G N 0.750 109.555 108.800 0.008 0.000 3.176 206 G HA2 0.407 4.385 3.960 0.030 0.000 0.272 206 G HA3 0.407 4.385 3.960 0.030 0.000 0.272 206 G C 0.234 175.138 174.900 0.006 0.000 1.349 206 G CA -0.476 44.632 45.100 0.013 0.000 0.953 206 G HN 0.525 nan 8.290 nan 0.000 0.559 207 R N -1.136 119.368 120.500 0.006 0.000 2.561 207 R HA 0.238 4.597 4.340 0.030 0.000 0.213 207 R C 0.546 176.847 176.300 0.002 0.000 0.885 207 R CA 0.139 56.242 56.100 0.004 0.000 1.002 207 R CB 0.453 30.756 30.300 0.005 0.000 1.432 207 R HN 0.401 nan 8.270 nan 0.000 0.651 208 K N 1.364 121.766 120.400 0.003 0.000 2.699 208 K HA 0.380 4.718 4.320 0.030 0.000 0.210 208 K C -0.442 176.159 176.600 0.001 0.000 1.076 208 K CA 0.304 56.592 56.287 0.001 0.000 1.109 208 K CB 1.465 33.965 32.500 0.001 0.000 0.862 208 K HN 0.413 nan 8.250 nan 0.000 0.470 209 G N 1.365 110.165 108.800 0.001 0.000 2.397 209 G HA2 -0.085 3.893 3.960 0.030 0.000 0.453 209 G HA3 -0.085 3.893 3.960 0.030 0.000 0.453 209 G C -1.710 173.192 174.900 0.003 0.000 1.579 209 G CA -1.119 43.981 45.100 0.000 0.000 0.906 209 G HN 0.022 nan 8.290 nan 0.000 0.675 210 D N 0.056 120.454 120.400 -0.003 0.000 2.313 210 D HA 0.656 5.314 4.640 0.030 0.000 0.247 210 D C 0.560 176.863 176.300 0.004 0.000 1.094 210 D CA 0.351 54.348 54.000 -0.005 0.000 0.925 210 D CB 1.438 42.224 40.800 -0.024 0.000 1.188 210 D HN 0.461 nan 8.370 nan 0.000 0.430 211 I N 0.938 121.519 120.570 0.019 0.000 2.478 211 I HA 0.146 4.334 4.170 0.030 0.000 0.287 211 I C -0.366 175.786 176.117 0.058 0.000 1.042 211 I CA -0.549 60.774 61.300 0.037 0.000 1.067 211 I CB 2.067 40.097 38.000 0.051 0.000 1.233 211 I HN 0.034 nan 8.210 nan 0.000 0.431 212 T N 5.700 120.280 114.554 0.043 0.000 2.744 212 T HA 0.402 4.771 4.350 0.030 0.000 0.291 212 T C -0.101 174.655 174.700 0.094 0.000 0.957 212 T CA -0.392 61.742 62.100 0.058 0.000 1.002 212 T CB 1.120 70.001 68.868 0.022 0.000 0.919 212 T HN 0.176 nan 8.240 nan 0.000 0.468 213 V N 4.655 124.674 119.914 0.177 0.000 2.357 213 V HA 0.360 4.498 4.120 0.030 0.000 0.284 213 V C 0.190 176.393 176.094 0.181 0.000 1.018 213 V CA -0.755 61.648 62.300 0.171 0.000 0.841 213 V CB 1.281 33.245 31.823 0.234 0.000 0.991 213 V HN 1.001 nan 8.190 nan 0.000 0.437 214 D N 2.545 123.008 120.400 0.105 0.000 2.556 214 D HA 0.416 5.075 4.640 0.030 0.000 0.237 214 D C 0.091 176.431 176.300 0.066 0.000 1.296 214 D CA 0.112 54.166 54.000 0.091 0.000 0.807 214 D CB 0.958 41.797 40.800 0.066 0.000 1.084 214 D HN 0.559 nan 8.370 nan 0.000 0.510 215 A N 0.036 122.887 122.820 0.052 0.000 2.401 215 A HA 0.503 4.841 4.320 0.030 0.000 0.310 215 A C -0.918 176.670 177.584 0.007 0.000 1.075 215 A CA -0.791 51.271 52.037 0.041 0.000 0.746 215 A CB 1.241 20.272 19.000 0.051 0.000 1.277 215 A HN -0.009 nan 8.150 nan 0.000 0.425 216 D N 2.108 122.498 120.400 -0.017 0.000 2.342 216 D HA 0.083 4.742 4.640 0.030 0.000 0.260 216 D C 1.012 177.319 176.300 0.011 0.000 1.278 216 D CA 0.383 54.355 54.000 -0.046 0.000 0.910 216 D CB 0.933 41.641 40.800 -0.152 0.000 1.079 216 D HN 0.761 nan 8.370 nan 0.000 0.496 217 E N 1.774 121.975 120.200 0.002 0.000 2.478 217 E HA -0.174 4.194 4.350 0.030 0.000 0.194 217 E C 1.177 177.836 176.600 0.098 0.000 1.045 217 E CA 0.184 56.598 56.400 0.024 0.000 0.868 217 E CB -0.049 29.625 29.700 -0.044 0.000 0.885 217 E HN 0.440 nan 8.360 nan 0.000 0.505 218 Y N 1.851 122.135 120.300 -0.026 0.000 2.475 218 Y HA 0.203 4.771 4.550 0.030 0.000 0.289 218 Y C 0.662 176.573 175.900 0.018 0.000 1.121 218 Y CA -0.444 57.654 58.100 -0.004 0.000 1.257 218 Y CB 0.265 38.718 38.460 -0.011 0.000 1.026 218 Y HN -0.105 nan 8.280 nan 0.000 0.555 219 I N 4.672 125.238 120.570 -0.006 0.000 2.664 219 I HA -0.061 4.128 4.170 0.030 0.000 0.284 219 I C 0.186 176.285 176.117 -0.031 0.000 1.154 219 I CA 0.422 61.681 61.300 -0.068 0.000 1.402 219 I CB 0.133 38.119 38.000 -0.024 0.000 1.395 219 I HN 0.132 nan 8.210 nan 0.000 0.545 220 R N 5.144 125.577 120.500 -0.111 0.000 2.410 220 R HA 0.487 4.845 4.340 0.030 0.000 0.288 220 R C -1.012 175.280 176.300 -0.014 0.000 1.051 220 R CA -0.823 55.277 56.100 0.001 0.000 1.021 220 R CB 0.669 30.927 30.300 -0.070 0.000 1.032 220 R HN 0.451 nan 8.270 nan 0.000 0.481 221 H N 0.034 119.075 119.070 -0.048 0.000 2.467 221 H HA 0.325 4.899 4.556 0.030 0.000 0.326 221 H C 0.795 176.106 175.328 -0.029 0.000 1.094 221 H CA 0.240 56.270 56.048 -0.030 0.000 1.253 221 H CB 1.823 31.573 29.762 -0.021 0.000 1.439 221 H HN 0.990 nan 8.280 nan 0.000 0.479 222 G N 1.809 110.637 108.800 0.047 0.000 2.225 222 G HA2 -0.157 3.821 3.960 0.030 0.000 0.264 222 G HA3 -0.157 3.821 3.960 0.030 0.000 0.264 222 G C 0.283 175.186 174.900 0.005 0.000 1.060 222 G CA -0.036 45.079 45.100 0.024 0.000 0.833 222 G HN 0.904 nan 8.290 nan 0.000 0.498 223 A N 0.668 123.479 122.820 -0.015 0.000 2.491 223 A HA 0.651 4.989 4.320 0.030 0.000 0.261 223 A C 1.061 178.637 177.584 -0.014 0.000 1.101 223 A CA 1.105 53.130 52.037 -0.021 0.000 0.772 223 A CB 0.119 19.095 19.000 -0.040 0.000 1.043 223 A HN 1.879 nan 8.150 nan 0.000 0.501 224 T N 0.861 115.411 114.554 -0.006 0.000 2.928 224 T HA 0.418 4.786 4.350 0.030 0.000 0.284 224 T C 0.948 175.650 174.700 0.002 0.000 1.008 224 T CA -0.597 61.502 62.100 -0.002 0.000 1.057 224 T CB 0.996 69.864 68.868 0.001 0.000 1.018 224 T HN 0.468 nan 8.240 nan 0.000 0.493 225 L N 1.249 122.475 121.223 0.005 0.000 2.027 225 L HA 0.073 4.431 4.340 0.030 0.000 0.206 225 L C 1.910 178.788 176.870 0.013 0.000 1.074 225 L CA 1.916 56.763 54.840 0.012 0.000 0.745 225 L CB -1.116 40.952 42.059 0.013 0.000 0.898 225 L HN 0.781 nan 8.230 nan 0.000 0.433 226 D N -0.311 120.095 120.400 0.010 0.000 2.177 226 D HA -0.255 4.404 4.640 0.030 0.000 0.189 226 D C 2.357 178.663 176.300 0.010 0.000 1.002 226 D CA 2.126 56.132 54.000 0.009 0.000 0.845 226 D CB -0.583 40.221 40.800 0.007 0.000 0.960 226 D HN 0.552 nan 8.370 nan 0.000 0.447 227 S N -0.776 114.928 115.700 0.007 0.000 2.469 227 S HA -0.135 4.353 4.470 0.030 0.000 0.238 227 S C 1.830 176.436 174.600 0.010 0.000 0.998 227 S CA 0.840 59.044 58.200 0.007 0.000 0.957 227 S CB -0.158 63.044 63.200 0.003 0.000 0.764 227 S HN 0.100 nan 8.310 nan 0.000 0.514 228 M N 2.379 121.988 119.600 0.014 0.000 2.160 228 M HA 0.363 4.861 4.480 0.030 0.000 0.264 228 M C 2.183 178.499 176.300 0.026 0.000 1.073 228 M CA 1.395 56.709 55.300 0.023 0.000 1.142 228 M CB -0.856 31.762 32.600 0.029 0.000 1.358 228 M HN 0.371 nan 8.290 nan 0.000 0.422 229 A N -0.704 122.129 122.820 0.023 0.000 2.119 229 A HA -0.087 4.251 4.320 0.030 0.000 0.217 229 A C 2.016 179.610 177.584 0.017 0.000 1.153 229 A CA 1.179 53.229 52.037 0.022 0.000 0.692 229 A CB -0.648 18.365 19.000 0.021 0.000 0.799 229 A HN 0.542 nan 8.150 nan 0.000 0.458 230 K N -0.526 119.882 120.400 0.013 0.000 2.418 230 K HA 0.185 4.524 4.320 0.030 0.000 0.195 230 K C -0.151 176.453 176.600 0.007 0.000 1.035 230 K CA -0.038 56.254 56.287 0.009 0.000 1.003 230 K CB -0.120 32.384 32.500 0.007 0.000 0.793 230 K HN 0.432 nan 8.250 nan 0.000 0.494 231 L N 1.828 123.057 121.223 0.010 0.000 2.426 231 L HA 0.116 4.474 4.340 0.030 0.000 0.271 231 L C 0.425 177.296 176.870 0.001 0.000 1.169 231 L CA -0.303 54.541 54.840 0.005 0.000 0.836 231 L CB 0.430 42.496 42.059 0.012 0.000 1.112 231 L HN -0.021 nan 8.230 nan 0.000 0.465 232 R N 2.628 123.121 120.500 -0.012 0.000 2.539 232 R HA 0.250 4.609 4.340 0.030 0.000 0.275 232 R C -2.225 174.057 176.300 -0.031 0.000 1.077 232 R CA -1.416 54.672 56.100 -0.020 0.000 1.097 232 R CB 0.217 30.499 30.300 -0.030 0.000 1.018 232 R HN 0.339 nan 8.270 nan 0.000 0.483 233 P HA -0.062 nan 4.420 nan 0.000 0.265 233 P C -0.587 176.646 177.300 -0.111 0.000 1.193 233 P CA 0.385 63.467 63.100 -0.029 0.000 0.765 233 P CB 0.996 32.693 31.700 -0.006 0.000 0.823 234 A N 1.930 124.622 122.820 -0.213 0.000 1.973 234 A HA 0.097 4.435 4.320 0.030 0.000 0.210 234 A C 1.111 178.244 177.584 -0.752 0.000 1.200 234 A CA 0.875 52.561 52.037 -0.584 0.000 0.707 234 A CB -0.661 17.775 19.000 -0.940 0.000 0.862 234 A HN 0.516 nan 8.150 nan 0.000 0.461 235 F N -0.844 119.066 119.950 -0.067 0.000 2.746 235 F HA 0.309 4.854 4.527 0.030 0.000 0.313 235 F C 0.013 175.775 175.800 -0.063 0.000 1.095 235 F CA -0.339 57.614 58.000 -0.078 0.000 1.224 235 F CB 0.797 39.732 39.000 -0.107 0.000 1.060 235 F HN 0.068 nan 8.300 nan 0.000 0.584 236 D N -0.025 120.424 120.400 0.083 0.000 2.478 236 D HA 0.213 4.871 4.640 0.030 0.000 0.240 236 D C 0.416 176.723 176.300 0.010 0.000 1.364 236 D CA -0.297 53.725 54.000 0.037 0.000 0.987 236 D CB 1.257 42.072 40.800 0.024 0.000 1.328 236 D HN -0.297 nan 8.370 nan 0.000 0.584 237 K N 1.407 121.807 120.400 0.000 0.000 2.519 237 K HA -0.068 4.270 4.320 0.030 0.000 0.196 237 K C 0.794 177.392 176.600 -0.003 0.000 1.041 237 K CA 0.788 57.070 56.287 -0.008 0.000 0.954 237 K CB -0.013 32.482 32.500 -0.007 0.000 0.774 237 K HN 0.630 nan 8.250 nan 0.000 0.480 238 E N -1.520 118.681 120.200 0.001 0.000 2.995 238 E HA 0.252 4.620 4.350 0.030 0.000 0.203 238 E C 0.487 177.090 176.600 0.004 0.000 0.980 238 E CA -0.457 55.944 56.400 0.002 0.000 1.172 238 E CB 0.465 30.166 29.700 0.001 0.000 1.088 238 E HN 0.059 nan 8.360 nan 0.000 0.463 239 G N -0.106 108.700 108.800 0.010 0.000 2.583 239 G HA2 0.257 4.236 3.960 0.030 0.000 0.280 239 G HA3 0.257 4.236 3.960 0.030 0.000 0.280 239 G C 0.183 175.097 174.900 0.024 0.000 1.376 239 G CA 0.054 45.164 45.100 0.016 0.000 1.043 239 G HN 0.058 nan 8.290 nan 0.000 0.538 240 T N -1.634 112.939 114.554 0.032 0.000 2.964 240 T HA 0.198 4.566 4.350 0.030 0.000 0.250 240 T C 0.677 175.417 174.700 0.066 0.000 0.982 240 T CA 0.005 62.128 62.100 0.038 0.000 0.959 240 T CB 0.056 68.939 68.868 0.025 0.000 1.141 240 T HN 0.178 nan 8.240 nan 0.000 0.494 241 V N 3.742 123.713 119.914 0.095 0.000 2.614 241 V HA 0.525 4.663 4.120 0.030 0.000 0.291 241 V C 0.676 176.891 176.094 0.203 0.000 1.049 241 V CA -0.056 62.348 62.300 0.173 0.000 1.038 241 V CB 1.008 32.945 31.823 0.190 0.000 0.980 241 V HN 0.670 nan 8.190 nan 0.000 0.481 242 T N 1.005 115.679 114.554 0.200 0.000 2.838 242 T HA 0.663 5.031 4.350 0.030 0.000 0.292 242 T C 0.849 175.635 174.700 0.143 0.000 1.113 242 T CA -0.072 62.094 62.100 0.110 0.000 1.008 242 T CB 1.876 70.784 68.868 0.067 0.000 1.259 242 T HN 0.663 nan 8.240 nan 0.000 0.520 243 A N 0.185 123.040 122.820 0.058 0.000 2.019 243 A HA 0.240 4.578 4.320 0.030 0.000 0.219 243 A C 2.231 179.880 177.584 0.107 0.000 1.164 243 A CA 1.907 53.992 52.037 0.079 0.000 0.644 243 A CB -1.517 17.500 19.000 0.028 0.000 0.805 243 A HN 1.163 nan 8.150 nan 0.000 0.449 244 G N 0.706 109.558 108.800 0.086 0.000 2.408 244 G HA2 -0.175 3.803 3.960 0.030 0.000 0.215 244 G HA3 -0.175 3.803 3.960 0.030 0.000 0.215 244 G C 1.079 176.043 174.900 0.107 0.000 1.156 244 G CA 1.044 46.190 45.100 0.076 0.000 0.793 244 G HN 0.777 nan 8.290 nan 0.000 0.535 245 N N 0.140 118.924 118.700 0.140 0.000 2.230 245 N HA 0.463 5.221 4.740 0.030 0.000 0.202 245 N C 0.417 176.055 175.510 0.214 0.000 1.119 245 N CA 0.320 53.472 53.050 0.170 0.000 0.851 245 N CB 0.452 39.032 38.487 0.155 0.000 0.990 245 N HN 0.316 nan 8.380 nan 0.000 0.497 246 A N 0.186 123.142 122.820 0.226 0.000 2.294 246 A HA 0.700 5.039 4.320 0.030 0.000 0.330 246 A C 0.371 177.984 177.584 0.049 0.000 1.133 246 A CA -0.598 51.543 52.037 0.173 0.000 0.836 246 A CB 0.620 19.835 19.000 0.359 0.000 1.190 246 A HN 0.371 nan 8.150 nan 0.000 0.492 247 S N 0.286 115.903 115.700 -0.138 0.000 2.600 247 S HA 0.553 5.042 4.470 0.030 0.000 0.265 247 S C 0.644 175.258 174.600 0.024 0.000 1.325 247 S CA -0.042 58.146 58.200 -0.021 0.000 1.002 247 S CB 0.724 63.877 63.200 -0.078 0.000 0.921 247 S HN 1.404 nan 8.310 nan 0.000 0.554 248 G N -0.347 108.464 108.800 0.018 0.000 2.568 248 G HA2 0.579 4.558 3.960 0.030 0.000 0.293 248 G HA3 0.579 4.558 3.960 0.030 0.000 0.293 248 G C -0.899 173.859 174.900 -0.236 0.000 1.347 248 G CA -1.287 43.725 45.100 -0.147 0.000 1.039 248 G HN 0.732 nan 8.290 nan 0.000 0.523 249 L N 0.660 121.691 121.223 -0.319 0.000 2.272 249 L HA 0.475 4.833 4.340 0.030 0.000 0.289 249 L C -0.478 176.270 176.870 -0.202 0.000 1.032 249 L CA -0.580 54.059 54.840 -0.335 0.000 0.810 249 L CB 1.380 43.006 42.059 -0.722 0.000 1.205 249 L HN 0.461 nan 8.230 nan 0.000 0.422 250 N N 0.961 119.593 118.700 -0.114 0.000 2.853 250 N HA 0.542 5.300 4.740 0.030 0.000 0.258 250 N C -1.826 173.701 175.510 0.029 0.000 1.444 250 N CA -0.927 52.089 53.050 -0.058 0.000 0.837 250 N CB 1.819 40.211 38.487 -0.158 0.000 1.489 250 N HN 0.396 nan 8.380 nan 0.000 0.529 251 D N -0.524 119.916 120.400 0.067 0.000 2.481 251 D HA 0.758 5.416 4.640 0.030 0.000 0.244 251 D C -0.270 176.118 176.300 0.147 0.000 1.057 251 D CA -0.274 53.796 54.000 0.116 0.000 0.848 251 D CB 1.867 42.801 40.800 0.222 0.000 1.388 251 D HN 0.669 nan 8.370 nan 0.000 0.475 252 G N -0.700 108.115 108.800 0.026 0.000 2.325 252 G HA2 0.620 4.598 3.960 0.030 0.000 0.297 252 G HA3 0.620 4.598 3.960 0.030 0.000 0.297 252 G C -1.908 172.932 174.900 -0.099 0.000 1.448 252 G CA -0.278 44.804 45.100 -0.030 0.000 0.838 252 G HN 0.602 nan 8.290 nan 0.000 0.579 253 A N -1.028 121.719 122.820 -0.120 0.000 2.527 253 A HA 1.167 5.506 4.320 0.030 0.000 0.293 253 A C -0.188 177.365 177.584 -0.052 0.000 1.117 253 A CA 0.109 52.090 52.037 -0.094 0.000 0.723 253 A CB 1.737 20.660 19.000 -0.128 0.000 1.313 253 A HN 2.655 nan 8.150 nan 0.000 0.411 254 A N -0.678 122.122 122.820 -0.035 0.000 2.594 254 A HA 0.940 5.278 4.320 0.030 0.000 0.296 254 A C -0.587 176.991 177.584 -0.009 0.000 1.061 254 A CA 0.214 52.246 52.037 -0.007 0.000 0.689 254 A CB 0.770 19.776 19.000 0.009 0.000 1.280 254 A HN 2.684 nan 8.150 nan 0.000 0.406 255 A N -0.024 122.803 122.820 0.011 0.000 2.588 255 A HA 1.073 5.411 4.320 0.030 0.000 0.290 255 A C -0.531 177.063 177.584 0.017 0.000 1.136 255 A CA -0.082 51.953 52.037 -0.003 0.000 0.681 255 A CB 1.034 20.023 19.000 -0.018 0.000 1.282 255 A HN 2.672 nan 8.150 nan 0.000 0.421 256 A N -0.233 122.583 122.820 -0.006 0.000 2.449 256 A HA 0.720 5.059 4.320 0.030 0.000 0.302 256 A C -1.353 176.222 177.584 -0.015 0.000 1.048 256 A CA -0.367 51.668 52.037 -0.004 0.000 0.708 256 A CB 1.244 20.234 19.000 -0.017 0.000 1.274 256 A HN 1.674 nan 8.150 nan 0.000 0.410 257 L N 3.089 124.308 121.223 -0.006 0.000 2.272 257 L HA 0.564 4.922 4.340 0.030 0.000 0.289 257 L C -1.319 175.543 176.870 -0.013 0.000 1.032 257 L CA -0.707 54.127 54.840 -0.009 0.000 0.810 257 L CB 0.685 42.746 42.059 0.002 0.000 1.205 257 L HN 0.554 nan 8.230 nan 0.000 0.422 258 L N 6.425 127.637 121.223 -0.017 0.000 2.331 258 L HA 0.657 5.016 4.340 0.030 0.000 0.275 258 L C 0.063 176.929 176.870 -0.007 0.000 1.022 258 L CA -0.344 54.486 54.840 -0.016 0.000 0.812 258 L CB 1.404 43.448 42.059 -0.024 0.000 1.257 258 L HN 0.837 nan 8.230 nan 0.000 0.435 259 M N -0.022 119.576 119.600 -0.004 0.000 3.008 259 M HA 0.538 5.037 4.480 0.030 0.000 0.271 259 M C -0.351 175.951 176.300 0.004 0.000 1.265 259 M CA -0.795 54.506 55.300 0.002 0.000 0.817 259 M CB 2.024 34.626 32.600 0.003 0.000 1.638 259 M HN 0.413 nan 8.290 nan 0.000 0.479 260 S N -0.540 115.164 115.700 0.007 0.000 2.593 260 S HA 0.172 4.660 4.470 0.030 0.000 0.269 260 S C 0.636 175.242 174.600 0.009 0.000 1.334 260 S CA 0.264 58.470 58.200 0.010 0.000 1.015 260 S CB 1.325 64.532 63.200 0.011 0.000 0.912 260 S HN 0.937 nan 8.310 nan 0.000 0.541 261 E N 1.271 121.478 120.200 0.011 0.000 2.118 261 E HA -0.166 4.202 4.350 0.030 0.000 0.195 261 E C 2.107 178.713 176.600 0.010 0.000 0.992 261 E CA 1.231 57.637 56.400 0.011 0.000 0.804 261 E CB -0.515 29.194 29.700 0.015 0.000 0.741 261 E HN 0.856 nan 8.360 nan 0.000 0.458 262 A N 0.712 123.539 122.820 0.011 0.000 1.969 262 A HA -0.197 4.142 4.320 0.030 0.000 0.218 262 A C 1.960 179.549 177.584 0.009 0.000 1.169 262 A CA 1.574 53.617 52.037 0.010 0.000 0.635 262 A CB -0.436 18.570 19.000 0.011 0.000 0.810 262 A HN 0.338 nan 8.150 nan 0.000 0.445 263 E N 0.249 120.454 120.200 0.009 0.000 2.031 263 E HA -0.094 4.274 4.350 0.030 0.000 0.193 263 E C 2.089 178.693 176.600 0.007 0.000 0.994 263 E CA 1.526 57.931 56.400 0.008 0.000 0.800 263 E CB -0.395 29.310 29.700 0.008 0.000 0.752 263 E HN 0.469 nan 8.360 nan 0.000 0.447 264 A N 0.362 123.185 122.820 0.006 0.000 1.873 264 A HA -0.287 4.052 4.320 0.030 0.000 0.218 264 A C 2.450 180.038 177.584 0.006 0.000 1.193 264 A CA 2.407 54.447 52.037 0.005 0.000 0.629 264 A CB -1.402 17.601 19.000 0.003 0.000 0.826 264 A HN 0.388 nan 8.150 nan 0.000 0.447 265 S N -0.578 115.126 115.700 0.007 0.000 2.365 265 S HA -0.261 4.228 4.470 0.030 0.000 0.225 265 S C 2.195 176.799 174.600 0.007 0.000 1.039 265 S CA 1.743 59.947 58.200 0.007 0.000 1.033 265 S CB -0.428 62.777 63.200 0.008 0.000 0.887 265 S HN 0.614 nan 8.310 nan 0.000 0.447 266 R N 0.317 120.821 120.500 0.007 0.000 2.083 266 R HA -0.019 4.339 4.340 0.030 0.000 0.237 266 R C 2.600 178.904 176.300 0.007 0.000 1.137 266 R CA 1.694 57.798 56.100 0.007 0.000 0.951 266 R CB -0.360 29.945 30.300 0.007 0.000 0.851 266 R HN 0.447 nan 8.270 nan 0.000 0.434 267 R N -0.503 120.001 120.500 0.007 0.000 2.280 267 R HA 0.007 4.365 4.340 0.030 0.000 0.207 267 R C 1.134 177.439 176.300 0.007 0.000 1.043 267 R CA 0.648 56.752 56.100 0.007 0.000 1.006 267 R CB 0.140 30.444 30.300 0.007 0.000 0.885 267 R HN 0.477 nan 8.270 nan 0.000 0.467 268 G N 1.215 110.019 108.800 0.007 0.000 2.143 268 G HA2 -0.273 3.705 3.960 0.030 0.000 0.248 268 G HA3 -0.273 3.705 3.960 0.030 0.000 0.248 268 G C 0.131 175.035 174.900 0.007 0.000 0.991 268 G CA -0.199 44.905 45.100 0.007 0.000 0.689 268 G HN 0.222 nan 8.290 nan 0.000 0.522 269 I N 0.420 120.993 120.570 0.006 0.000 2.474 269 I HA 0.258 4.446 4.170 0.030 0.000 0.287 269 I C 0.585 176.704 176.117 0.002 0.000 1.048 269 I CA -0.448 60.855 61.300 0.005 0.000 1.383 269 I CB 1.308 39.310 38.000 0.004 0.000 1.412 269 I HN -0.042 nan 8.210 nan 0.000 0.531 270 Q N 7.826 127.626 119.800 0.000 0.000 2.390 270 Q HA 0.395 4.754 4.340 0.030 0.000 0.249 270 Q C -2.383 173.608 176.000 -0.015 0.000 0.996 270 Q CA -2.060 53.740 55.803 -0.005 0.000 0.899 270 Q CB 1.043 29.779 28.738 -0.003 0.000 1.216 270 Q HN 0.270 nan 8.270 nan 0.000 0.465 271 P HA 0.043 nan 4.420 nan 0.000 0.272 271 P C 0.584 177.852 177.300 -0.054 0.000 1.223 271 P CA -0.506 62.576 63.100 -0.031 0.000 0.784 271 P CB 0.814 32.502 31.700 -0.019 0.000 0.923 272 L N 0.459 121.627 121.223 -0.091 0.000 2.275 272 L HA 0.203 4.561 4.340 0.030 0.000 0.215 272 L C 1.235 178.048 176.870 -0.095 0.000 1.119 272 L CA 1.443 56.195 54.840 -0.147 0.000 0.790 272 L CB -1.423 40.487 42.059 -0.248 0.000 0.919 272 L HN 0.698 nan 8.230 nan 0.000 0.443 273 G N -1.456 107.313 108.800 -0.051 0.000 2.340 273 G HA2 0.295 4.273 3.960 0.030 0.000 0.298 273 G HA3 0.295 4.273 3.960 0.030 0.000 0.298 273 G C -1.367 173.537 174.900 0.006 0.000 1.498 273 G CA -0.953 44.139 45.100 -0.013 0.000 0.847 273 G HN -0.041 nan 8.290 nan 0.000 0.594 274 R N 0.489 121.008 120.500 0.033 0.000 2.393 274 R HA 0.611 4.970 4.340 0.030 0.000 0.310 274 R C -0.207 176.120 176.300 0.045 0.000 0.968 274 R CA -0.872 55.251 56.100 0.037 0.000 0.867 274 R CB 0.812 31.141 30.300 0.048 0.000 1.124 274 R HN 0.410 nan 8.270 nan 0.000 0.450 275 I N 6.603 127.191 120.570 0.030 0.000 2.389 275 I HA -0.038 4.150 4.170 0.030 0.000 0.295 275 I C 1.606 177.732 176.117 0.016 0.000 1.117 275 I CA -0.154 61.163 61.300 0.029 0.000 1.317 275 I CB 1.258 39.275 38.000 0.029 0.000 1.431 275 I HN 0.620 nan 8.210 nan 0.000 0.521 276 V N 3.443 123.341 119.914 -0.028 0.000 2.788 276 V HA 0.090 4.228 4.120 0.030 0.000 0.251 276 V C 0.789 176.801 176.094 -0.137 0.000 1.068 276 V CA 1.393 63.631 62.300 -0.102 0.000 1.090 276 V CB 0.004 31.705 31.823 -0.204 0.000 0.710 276 V HN 0.799 nan 8.190 nan 0.000 0.467 277 S N -0.886 114.750 115.700 -0.107 0.000 2.627 277 S HA 0.580 5.068 4.470 0.030 0.000 0.268 277 S C -1.382 173.283 174.600 0.108 0.000 1.130 277 S CA -0.294 57.878 58.200 -0.046 0.000 0.819 277 S CB 1.181 64.260 63.200 -0.201 0.000 1.100 277 S HN 1.394 nan 8.310 nan 0.000 0.465 278 W N 0.465 121.722 121.300 -0.071 0.000 3.075 278 W HA 0.861 5.543 4.660 0.037 0.000 0.334 278 W C -1.585 174.920 176.519 -0.023 0.000 1.243 278 W CA -0.851 56.473 57.345 -0.036 0.000 1.170 278 W CB 1.008 30.457 29.460 -0.017 0.000 1.452 278 W HN 1.526 nan 8.180 nan 0.000 0.572 279 A N 1.131 123.862 122.820 -0.149 0.000 2.604 279 A HA 0.676 5.015 4.320 0.030 0.000 0.295 279 A C -1.645 175.909 177.584 -0.051 0.000 1.067 279 A CA -0.458 51.303 52.037 -0.460 0.000 0.683 279 A CB 1.689 20.515 19.000 -0.291 0.000 1.281 279 A HN 0.759 nan 8.150 nan 0.000 0.407 280 T N 0.386 114.872 114.554 -0.113 0.000 2.916 280 T HA 0.665 5.033 4.350 0.030 0.000 0.298 280 T C -1.512 173.198 174.700 0.016 0.000 1.031 280 T CA -0.241 61.914 62.100 0.093 0.000 0.993 280 T CB 1.073 70.117 68.868 0.292 0.000 1.045 280 T HN 1.316 nan 8.240 nan 0.000 0.454 281 V N 2.585 122.523 119.914 0.039 0.000 3.087 281 V HA 0.845 4.983 4.120 0.030 0.000 0.306 281 V C 0.603 176.720 176.094 0.040 0.000 1.187 281 V CA -0.991 61.321 62.300 0.020 0.000 0.999 281 V CB 2.236 34.059 31.823 -0.001 0.000 1.049 281 V HN 1.060 nan 8.190 nan 0.000 0.431 282 G N 0.775 109.593 108.800 0.031 0.000 2.389 282 G HA2 0.754 4.733 3.960 0.030 0.000 0.328 282 G HA3 0.754 4.733 3.960 0.030 0.000 0.328 282 G C -0.619 174.300 174.900 0.031 0.000 1.133 282 G CA -0.251 44.870 45.100 0.036 0.000 0.891 282 G HN 1.248 nan 8.290 nan 0.000 0.485 283 V N -1.353 118.585 119.914 0.041 0.000 3.156 283 V HA 0.609 4.747 4.120 0.030 0.000 0.310 283 V C -0.482 175.640 176.094 0.046 0.000 1.234 283 V CA -1.327 60.999 62.300 0.043 0.000 1.065 283 V CB 1.818 33.675 31.823 0.055 0.000 1.088 283 V HN 0.582 nan 8.190 nan 0.000 0.451 284 D N 1.495 121.925 120.400 0.050 0.000 2.458 284 D HA 0.215 4.874 4.640 0.030 0.000 0.243 284 D C -1.657 174.703 176.300 0.099 0.000 1.146 284 D CA -1.048 52.989 54.000 0.061 0.000 0.877 284 D CB 1.938 42.772 40.800 0.057 0.000 1.176 284 D HN 0.387 nan 8.370 nan 0.000 0.461 285 P HA -0.185 nan 4.420 nan 0.000 0.217 285 P C 1.019 178.455 177.300 0.226 0.000 1.151 285 P CA 1.572 64.817 63.100 0.241 0.000 0.849 285 P CB 0.236 32.176 31.700 0.400 0.000 0.787 286 K N -0.648 119.848 120.400 0.161 0.000 2.209 286 K HA -0.036 4.302 4.320 0.030 0.000 0.204 286 K C 1.005 177.632 176.600 0.045 0.000 1.048 286 K CA 1.396 57.724 56.287 0.069 0.000 0.940 286 K CB -0.207 32.247 32.500 -0.078 0.000 0.729 286 K HN 0.180 nan 8.250 nan 0.000 0.451 287 V N -0.813 119.136 119.914 0.057 0.000 2.727 287 V HA 0.131 4.269 4.120 0.030 0.000 0.336 287 V C 0.926 177.053 176.094 0.056 0.000 1.228 287 V CA -0.516 61.812 62.300 0.046 0.000 1.270 287 V CB 0.059 31.927 31.823 0.076 0.000 1.486 287 V HN 0.121 nan 8.190 nan 0.000 0.638 288 M N 0.549 120.191 119.600 0.069 0.000 2.267 288 M HA 0.208 4.706 4.480 0.030 0.000 0.263 288 M C 1.794 178.135 176.300 0.068 0.000 1.063 288 M CA 2.427 57.777 55.300 0.083 0.000 1.090 288 M CB -1.343 31.323 32.600 0.110 0.000 1.392 288 M HN 0.297 nan 8.290 nan 0.000 0.422 289 G N 0.300 109.127 108.800 0.045 0.000 2.501 289 G HA2 -0.193 3.786 3.960 0.030 0.000 0.220 289 G HA3 -0.193 3.786 3.960 0.030 0.000 0.220 289 G C 1.540 176.433 174.900 -0.012 0.000 1.114 289 G CA 1.306 46.425 45.100 0.033 0.000 0.757 289 G HN 0.718 nan 8.290 nan 0.000 0.559 290 T N -2.133 112.416 114.554 -0.009 0.000 3.129 290 T HA 0.257 4.625 4.350 0.030 0.000 0.251 290 T C 2.298 177.006 174.700 0.013 0.000 1.117 290 T CA 0.942 63.028 62.100 -0.024 0.000 1.034 290 T CB 0.242 69.133 68.868 0.039 0.000 0.968 290 T HN 0.170 nan 8.240 nan 0.000 0.526 291 G N 2.959 111.781 108.800 0.038 0.000 2.556 291 G HA2 -0.194 3.784 3.960 0.030 0.000 0.220 291 G HA3 -0.194 3.784 3.960 0.030 0.000 0.220 291 G C -0.548 174.384 174.900 0.052 0.000 1.156 291 G CA 0.910 46.042 45.100 0.053 0.000 0.766 291 G HN 0.467 nan 8.290 nan 0.000 0.583 292 P HA -0.069 nan 4.420 nan 0.000 0.218 292 P C 1.831 179.155 177.300 0.040 0.000 1.146 292 P CA 0.701 63.848 63.100 0.078 0.000 0.813 292 P CB -0.049 31.716 31.700 0.109 0.000 0.778 293 I N 0.766 121.331 120.570 -0.009 0.000 2.058 293 I HA -0.174 4.015 4.170 0.030 0.000 0.235 293 I C -0.330 175.773 176.117 -0.024 0.000 1.053 293 I CA 2.098 63.367 61.300 -0.051 0.000 1.313 293 I CB -2.095 35.881 38.000 -0.040 0.000 1.039 293 I HN 0.045 nan 8.210 nan 0.000 0.396 294 P HA -0.160 nan 4.420 nan 0.000 0.218 294 P C 1.305 178.604 177.300 -0.000 0.000 1.149 294 P CA 2.012 65.112 63.100 -0.001 0.000 0.817 294 P CB -0.041 31.663 31.700 0.007 0.000 0.785 295 A N 0.108 122.940 122.820 0.020 0.000 1.930 295 A HA -0.098 4.240 4.320 0.030 0.000 0.217 295 A C 2.465 180.073 177.584 0.039 0.000 1.175 295 A CA 1.923 53.977 52.037 0.029 0.000 0.627 295 A CB -1.335 17.704 19.000 0.066 0.000 0.815 295 A HN 0.177 nan 8.150 nan 0.000 0.443 296 S N -0.551 115.188 115.700 0.066 0.000 2.357 296 S HA -0.083 4.405 4.470 0.030 0.000 0.221 296 S C 2.074 176.713 174.600 0.065 0.000 1.031 296 S CA 1.024 59.291 58.200 0.111 0.000 0.982 296 S CB -0.288 63.023 63.200 0.186 0.000 0.853 296 S HN 0.579 nan 8.310 nan 0.000 0.458 297 R N 1.344 121.854 120.500 0.015 0.000 2.083 297 R HA -0.064 4.294 4.340 0.030 0.000 0.237 297 R C 2.410 178.705 176.300 -0.008 0.000 1.137 297 R CA 1.137 57.238 56.100 0.001 0.000 0.951 297 R CB -0.252 30.036 30.300 -0.020 0.000 0.851 297 R HN 0.125 nan 8.270 nan 0.000 0.434 298 K N 0.800 121.181 120.400 -0.030 0.000 2.009 298 K HA -0.119 4.219 4.320 0.030 0.000 0.210 298 K C 1.991 178.534 176.600 -0.095 0.000 1.049 298 K CA 1.823 58.068 56.287 -0.069 0.000 0.929 298 K CB -0.432 32.011 32.500 -0.094 0.000 0.714 298 K HN 0.182 nan 8.250 nan 0.000 0.440 299 A N 1.188 123.960 122.820 -0.080 0.000 1.908 299 A HA -0.153 4.185 4.320 0.030 0.000 0.218 299 A C 2.434 179.948 177.584 -0.118 0.000 1.181 299 A CA 1.501 53.476 52.037 -0.103 0.000 0.627 299 A CB -0.568 18.416 19.000 -0.027 0.000 0.818 299 A HN 0.308 nan 8.150 nan 0.000 0.445 300 L N -1.113 120.090 121.223 -0.033 0.000 2.072 300 L HA -0.161 4.198 4.340 0.030 0.000 0.205 300 L C 2.657 179.512 176.870 -0.025 0.000 1.079 300 L CA 1.626 56.471 54.840 0.009 0.000 0.752 300 L CB -0.494 41.654 42.059 0.148 0.000 0.906 300 L HN 0.610 nan 8.230 nan 0.000 0.436 301 E N 0.615 120.800 120.200 -0.025 0.000 2.085 301 E HA -0.264 4.105 4.350 0.030 0.000 0.194 301 E C 2.320 178.873 176.600 -0.079 0.000 0.994 301 E CA 1.324 57.704 56.400 -0.034 0.000 0.801 301 E CB 0.099 29.777 29.700 -0.037 0.000 0.743 301 E HN 0.361 nan 8.360 nan 0.000 0.453 302 R N -0.294 120.129 120.500 -0.128 0.000 2.092 302 R HA -0.037 4.321 4.340 0.030 0.000 0.231 302 R C 2.302 178.482 176.300 -0.201 0.000 1.119 302 R CA 1.075 57.080 56.100 -0.158 0.000 0.970 302 R CB -0.164 30.017 30.300 -0.198 0.000 0.864 302 R HN 0.162 nan 8.270 nan 0.000 0.440 303 A N -0.023 122.606 122.820 -0.318 0.000 2.119 303 A HA 0.127 4.465 4.320 0.030 0.000 0.216 303 A C 1.446 178.807 177.584 -0.372 0.000 1.152 303 A CA 0.934 52.628 52.037 -0.571 0.000 0.708 303 A CB -0.249 17.991 19.000 -1.267 0.000 0.805 303 A HN 0.455 nan 8.150 nan 0.000 0.460 304 G N -2.793 105.931 108.800 -0.127 0.000 2.160 304 G HA2 -0.226 3.752 3.960 0.030 0.000 0.244 304 G HA3 -0.226 3.752 3.960 0.030 0.000 0.244 304 G C -0.323 174.752 174.900 0.291 0.000 1.022 304 G CA 0.258 45.396 45.100 0.064 0.000 0.741 304 G HN 0.360 nan 8.290 nan 0.000 0.508 305 W N 0.390 121.705 121.300 0.024 0.000 2.516 305 W HA 0.693 5.370 4.660 0.028 0.000 0.343 305 W C 0.666 177.206 176.519 0.036 0.000 1.094 305 W CA -1.710 55.654 57.345 0.033 0.000 1.250 305 W CB 0.906 30.393 29.460 0.044 0.000 1.308 305 W HN 0.010 nan 8.180 nan 0.000 0.588 306 K N 1.816 122.365 120.400 0.248 0.000 2.098 306 K HA 0.306 4.644 4.320 0.030 0.000 0.257 306 K C 1.234 177.939 176.600 0.175 0.000 0.999 306 K CA -0.664 55.716 56.287 0.155 0.000 0.924 306 K CB 1.408 33.960 32.500 0.087 0.000 1.028 306 K HN 0.311 nan 8.250 nan 0.000 0.466 307 I N 1.007 121.667 120.570 0.151 0.000 2.226 307 I HA -0.212 3.976 4.170 0.030 0.000 0.245 307 I C 2.082 178.305 176.117 0.175 0.000 1.100 307 I CA 1.599 63.015 61.300 0.193 0.000 1.374 307 I CB -0.351 37.728 38.000 0.132 0.000 1.057 307 I HN 0.897 nan 8.210 nan 0.000 0.413 308 G N -0.099 108.766 108.800 0.108 0.000 2.625 308 G HA2 -0.170 3.808 3.960 0.030 0.000 0.214 308 G HA3 -0.170 3.808 3.960 0.030 0.000 0.214 308 G C 1.092 176.001 174.900 0.016 0.000 1.132 308 G CA 0.448 45.590 45.100 0.069 0.000 0.782 308 G HN 0.306 nan 8.290 nan 0.000 0.538 309 D N 0.209 120.602 120.400 -0.013 0.000 2.277 309 D HA 0.029 4.688 4.640 0.030 0.000 0.208 309 D C 1.284 177.468 176.300 -0.195 0.000 0.962 309 D CA 0.019 53.932 54.000 -0.145 0.000 0.865 309 D CB 0.128 40.764 40.800 -0.274 0.000 0.939 309 D HN 0.239 nan 8.370 nan 0.000 0.510 310 L N 1.964 123.146 121.223 -0.069 0.000 2.513 310 L HA -0.004 4.354 4.340 0.030 0.000 0.272 310 L C 1.200 178.031 176.870 -0.066 0.000 1.187 310 L CA -0.005 54.804 54.840 -0.052 0.000 0.895 310 L CB 0.710 42.816 42.059 0.079 0.000 1.147 310 L HN -0.166 nan 8.230 nan 0.000 0.483 311 D N 2.689 123.031 120.400 -0.095 0.000 2.327 311 D HA 0.162 4.821 4.640 0.030 0.000 0.205 311 D C 0.002 176.257 176.300 -0.074 0.000 0.989 311 D CA 0.692 54.645 54.000 -0.079 0.000 0.873 311 D CB 0.779 41.528 40.800 -0.085 0.000 0.955 311 D HN 0.153 nan 8.370 nan 0.000 0.515 312 L N 0.080 121.255 121.223 -0.081 0.000 2.506 312 L HA 0.383 4.742 4.340 0.030 0.000 0.257 312 L C -1.751 175.035 176.870 -0.140 0.000 0.964 312 L CA -0.764 54.015 54.840 -0.101 0.000 0.836 312 L CB 2.625 44.644 42.059 -0.067 0.000 1.384 312 L HN -0.335 nan 8.230 nan 0.000 0.410 313 V N 2.706 122.488 119.914 -0.220 0.000 2.733 313 V HA 0.548 4.686 4.120 0.030 0.000 0.306 313 V C -1.128 174.817 176.094 -0.248 0.000 1.084 313 V CA -0.682 61.419 62.300 -0.331 0.000 0.905 313 V CB 2.147 33.498 31.823 -0.786 0.000 1.010 313 V HN 0.643 nan 8.190 nan 0.000 0.424 314 E N 3.231 123.335 120.200 -0.160 0.000 2.101 314 E HA 0.619 4.987 4.350 0.030 0.000 0.260 314 E C -0.407 176.155 176.600 -0.064 0.000 0.897 314 E CA -0.262 56.088 56.400 -0.084 0.000 0.744 314 E CB 1.934 31.622 29.700 -0.019 0.000 1.140 314 E HN 0.779 nan 8.360 nan 0.000 0.419 315 A N 4.199 126.989 122.820 -0.050 0.000 2.277 315 A HA 0.281 4.619 4.320 0.030 0.000 0.318 315 A C 0.176 177.793 177.584 0.055 0.000 1.339 315 A CA -0.767 51.297 52.037 0.045 0.000 0.875 315 A CB 0.077 19.158 19.000 0.134 0.000 1.158 315 A HN 0.494 nan 8.150 nan 0.000 0.514 316 N N 2.027 120.743 118.700 0.026 0.000 2.412 316 N HA 0.018 4.776 4.740 0.030 0.000 0.258 316 N C -0.154 175.337 175.510 -0.031 0.000 1.236 316 N CA 0.593 53.622 53.050 -0.036 0.000 0.882 316 N CB 0.400 38.827 38.487 -0.100 0.000 1.066 316 N HN 0.617 nan 8.380 nan 0.000 0.465 317 E N 2.928 123.107 120.200 -0.034 0.000 1.964 317 E HA 0.180 4.549 4.350 0.030 0.000 0.264 317 E C 0.490 177.011 176.600 -0.132 0.000 1.120 317 E CA -0.440 55.965 56.400 0.009 0.000 1.061 317 E CB 0.295 30.086 29.700 0.152 0.000 1.190 317 E HN 0.686 nan 8.360 nan 0.000 0.459 318 A N 3.089 125.808 122.820 -0.168 0.000 1.877 318 A HA -0.044 4.294 4.320 0.030 0.000 0.216 318 A C 0.328 177.522 177.584 -0.651 0.000 1.186 318 A CA 1.145 52.990 52.037 -0.319 0.000 0.620 318 A CB 0.051 19.015 19.000 -0.060 0.000 0.822 318 A HN 0.435 nan 8.150 nan 0.000 0.443 319 F N -4.304 115.648 119.950 0.002 0.000 2.601 319 F HA 0.582 5.128 4.527 0.032 0.000 0.309 319 F C 1.066 176.808 175.800 -0.096 0.000 1.089 319 F CA -0.467 57.529 58.000 -0.006 0.000 0.940 319 F CB 1.605 40.589 39.000 -0.026 0.000 1.273 319 F HN 0.050 nan 8.300 nan 0.000 0.450 320 A N 1.438 124.308 122.820 0.083 0.000 1.940 320 A HA -0.066 4.273 4.320 0.030 0.000 0.219 320 A C 2.198 179.611 177.584 -0.285 0.000 1.176 320 A CA 2.250 54.165 52.037 -0.204 0.000 0.631 320 A CB -1.073 17.926 19.000 -0.000 0.000 0.814 320 A HN 0.928 nan 8.150 nan 0.000 0.446 321 A N 0.224 122.991 122.820 -0.087 0.000 1.865 321 A HA -0.227 4.111 4.320 0.030 0.000 0.217 321 A C 2.166 179.634 177.584 -0.193 0.000 1.191 321 A CA 2.236 54.203 52.037 -0.118 0.000 0.623 321 A CB -0.653 18.299 19.000 -0.080 0.000 0.826 321 A HN 0.735 nan 8.150 nan 0.000 0.444 322 Q N -0.260 119.459 119.800 -0.135 0.000 2.083 322 Q HA 0.236 4.594 4.340 0.030 0.000 0.198 322 Q C 1.934 177.798 176.000 -0.226 0.000 0.969 322 Q CA 1.931 57.632 55.803 -0.170 0.000 0.838 322 Q CB -1.007 27.711 28.738 -0.033 0.000 0.900 322 Q HN 0.449 nan 8.270 nan 0.000 0.436 323 A N 0.715 123.395 122.820 -0.233 0.000 1.883 323 A HA -0.212 4.127 4.320 0.030 0.000 0.217 323 A C 2.379 179.778 177.584 -0.308 0.000 1.186 323 A CA 1.601 53.484 52.037 -0.256 0.000 0.624 323 A CB -1.302 17.478 19.000 -0.367 0.000 0.822 323 A HN 0.632 nan 8.150 nan 0.000 0.444 324 C N -1.139 117.874 119.300 -0.478 0.000 2.429 324 C HA 0.050 4.528 4.460 0.030 0.000 0.277 324 C C 3.325 178.150 174.990 -0.275 0.000 1.262 324 C CA 0.762 59.600 59.018 -0.300 0.000 1.733 324 C CB -1.411 26.170 27.740 -0.264 0.000 2.010 324 C HN 0.711 nan 8.230 nan 0.000 0.483 325 A N 0.082 122.626 122.820 -0.461 0.000 1.933 325 A HA -0.083 4.255 4.320 0.030 0.000 0.218 325 A C 2.290 179.381 177.584 -0.821 0.000 1.175 325 A CA 2.037 53.509 52.037 -0.941 0.000 0.628 325 A CB -0.664 17.513 19.000 -1.371 0.000 0.814 325 A HN 0.369 nan 8.150 nan 0.000 0.444 326 V N 0.891 120.534 119.914 -0.452 0.000 2.270 326 V HA -0.248 3.890 4.120 0.030 0.000 0.245 326 V C 2.321 178.286 176.094 -0.215 0.000 1.043 326 V CA 2.171 64.308 62.300 -0.273 0.000 1.014 326 V CB -0.978 30.802 31.823 -0.070 0.000 0.645 326 V HN 0.550 nan 8.190 nan 0.000 0.447 327 N N 0.307 118.992 118.700 -0.026 0.000 2.069 327 N HA -0.209 4.550 4.740 0.030 0.000 0.191 327 N C 1.802 177.269 175.510 -0.073 0.000 1.031 327 N CA 1.586 54.695 53.050 0.098 0.000 0.852 327 N CB -0.410 38.250 38.487 0.288 0.000 1.018 327 N HN 0.463 nan 8.380 nan 0.000 0.423 328 K N 0.663 121.017 120.400 -0.078 0.000 2.063 328 K HA -0.141 4.197 4.320 0.030 0.000 0.208 328 K C 1.670 178.283 176.600 0.022 0.000 1.048 328 K CA 1.464 57.754 56.287 0.005 0.000 0.928 328 K CB -0.058 32.486 32.500 0.073 0.000 0.713 328 K HN 0.166 nan 8.250 nan 0.000 0.442 329 D N 0.150 120.520 120.400 -0.050 0.000 2.120 329 D HA -0.118 4.540 4.640 0.030 0.000 0.202 329 D C 1.976 178.198 176.300 -0.130 0.000 0.972 329 D CA 0.980 55.004 54.000 0.040 0.000 0.837 329 D CB 0.117 40.961 40.800 0.074 0.000 0.989 329 D HN 0.214 nan 8.370 nan 0.000 0.469 330 L N 0.040 121.045 121.223 -0.363 0.000 2.093 330 L HA 0.013 4.371 4.340 0.030 0.000 0.208 330 L C 1.963 178.568 176.870 -0.442 0.000 1.085 330 L CA 1.065 55.557 54.840 -0.581 0.000 0.755 330 L CB -0.492 40.783 42.059 -1.307 0.000 0.904 330 L HN 0.310 nan 8.230 nan 0.000 0.435 331 G N -0.633 107.955 108.800 -0.353 0.000 2.148 331 G HA2 -0.258 3.720 3.960 0.030 0.000 0.254 331 G HA3 -0.258 3.720 3.960 0.030 0.000 0.254 331 G C -0.069 174.852 174.900 0.035 0.000 0.981 331 G CA 0.201 45.243 45.100 -0.097 0.000 0.670 331 G HN 0.366 nan 8.290 nan 0.000 0.528 332 W N 0.426 121.750 121.300 0.040 0.000 2.123 332 W HA 0.571 5.251 4.660 0.032 0.000 0.351 332 W C 0.184 176.723 176.519 0.034 0.000 1.292 332 W CA -2.118 55.249 57.345 0.036 0.000 1.263 332 W CB 0.207 29.691 29.460 0.040 0.000 1.165 332 W HN 0.099 nan 8.180 nan 0.000 0.590 333 D N 3.690 124.268 120.400 0.297 0.000 2.389 333 D HA -0.015 4.643 4.640 0.030 0.000 0.263 333 D C -0.917 175.465 176.300 0.137 0.000 1.255 333 D CA -1.405 52.694 54.000 0.164 0.000 0.914 333 D CB 1.022 41.874 40.800 0.087 0.000 1.116 333 D HN 0.156 nan 8.370 nan 0.000 0.502 334 P HA -0.141 nan 4.420 nan 0.000 0.225 334 P C 1.168 178.485 177.300 0.029 0.000 1.148 334 P CA 0.676 63.850 63.100 0.125 0.000 0.779 334 P CB 0.106 31.895 31.700 0.148 0.000 0.780 335 S N 0.538 116.248 115.700 0.017 0.000 2.453 335 S HA -0.087 4.401 4.470 0.030 0.000 0.231 335 S C 1.869 176.442 174.600 -0.044 0.000 1.005 335 S CA 0.539 58.730 58.200 -0.015 0.000 0.949 335 S CB -1.473 61.723 63.200 -0.007 0.000 0.774 335 S HN 0.351 nan 8.310 nan 0.000 0.510 336 I N -0.359 120.177 120.570 -0.057 0.000 3.735 336 I HA 0.395 4.583 4.170 0.030 0.000 0.310 336 I C -0.601 175.415 176.117 -0.168 0.000 1.270 336 I CA -0.361 60.880 61.300 -0.098 0.000 1.207 336 I CB 0.048 37.994 38.000 -0.090 0.000 1.013 336 I HN 0.005 nan 8.210 nan 0.000 0.452 337 V N 2.557 122.371 119.914 -0.167 0.000 2.459 337 V HA 0.330 4.468 4.120 0.030 0.000 0.295 337 V C 0.080 176.100 176.094 -0.122 0.000 1.029 337 V CA -0.656 61.511 62.300 -0.222 0.000 0.874 337 V CB 1.059 32.731 31.823 -0.252 0.000 0.985 337 V HN 0.483 nan 8.190 nan 0.000 0.438 338 N N 2.664 121.301 118.700 -0.106 0.000 2.707 338 N HA -0.157 4.601 4.740 0.030 0.000 0.253 338 N C 1.084 176.556 175.510 -0.062 0.000 0.998 338 N CA 0.840 53.856 53.050 -0.057 0.000 0.751 338 N CB -0.919 37.546 38.487 -0.037 0.000 0.920 338 N HN 0.500 nan 8.380 nan 0.000 0.539 339 V N -0.184 119.691 119.914 -0.066 0.000 2.370 339 V HA -0.262 3.876 4.120 0.030 0.000 0.252 339 V C 1.591 177.645 176.094 -0.066 0.000 1.068 339 V CA 2.014 64.273 62.300 -0.067 0.000 1.061 339 V CB -0.118 31.665 31.823 -0.066 0.000 0.656 339 V HN 0.527 nan 8.190 nan 0.000 0.455 340 N N -0.072 118.604 118.700 -0.039 0.000 2.251 340 N HA 0.342 5.101 4.740 0.030 0.000 0.217 340 N C 0.607 176.171 175.510 0.089 0.000 1.124 340 N CA 0.929 53.949 53.050 -0.050 0.000 0.843 340 N CB 0.831 39.237 38.487 -0.136 0.000 1.024 340 N HN 0.567 nan 8.380 nan 0.000 0.501 341 G N -0.980 107.840 108.800 0.032 0.000 2.756 341 G HA2 0.100 4.078 3.960 0.030 0.000 0.678 341 G HA3 0.100 4.078 3.960 0.030 0.000 0.678 341 G C -0.176 174.753 174.900 0.049 0.000 1.349 341 G CA -0.574 44.543 45.100 0.029 0.000 0.847 341 G HN 0.487 nan 8.290 nan 0.000 0.548 342 G N -2.164 106.647 108.800 0.019 0.000 3.135 342 G HA2 0.828 4.807 3.960 0.030 0.000 0.278 342 G HA3 0.828 4.807 3.960 0.030 0.000 0.278 342 G C 1.135 176.051 174.900 0.027 0.000 1.302 342 G CA 1.022 46.139 45.100 0.027 0.000 0.880 342 G HN 2.030 nan 8.290 nan 0.000 0.574 343 A N -0.763 122.061 122.820 0.006 0.000 2.070 343 A HA 0.073 4.411 4.320 0.030 0.000 0.220 343 A C 2.263 179.894 177.584 0.079 0.000 1.159 343 A CA 1.266 53.300 52.037 -0.005 0.000 0.656 343 A CB -0.580 18.330 19.000 -0.149 0.000 0.800 343 A HN 0.505 nan 8.150 nan 0.000 0.453 344 I N -0.557 120.067 120.570 0.089 0.000 2.208 344 I HA -0.305 3.884 4.170 0.030 0.000 0.245 344 I C 2.841 179.032 176.117 0.125 0.000 1.097 344 I CA 1.291 62.668 61.300 0.129 0.000 1.363 344 I CB -0.244 37.837 38.000 0.135 0.000 1.051 344 I HN 0.387 nan 8.210 nan 0.000 0.413 345 A N 0.466 123.325 122.820 0.065 0.000 1.887 345 A HA 0.066 4.404 4.320 0.030 0.000 0.212 345 A C 2.200 179.835 177.584 0.085 0.000 1.198 345 A CA 0.740 52.778 52.037 0.001 0.000 0.628 345 A CB -0.445 18.541 19.000 -0.022 0.000 0.847 345 A HN 0.283 nan 8.150 nan 0.000 0.449 346 I N -1.059 119.570 120.570 0.098 0.000 2.400 346 I HA 0.247 4.436 4.170 0.030 0.000 0.248 346 I C 1.259 177.476 176.117 0.166 0.000 1.109 346 I CA 1.149 62.484 61.300 0.059 0.000 1.425 346 I CB -0.101 37.852 38.000 -0.078 0.000 1.094 346 I HN 0.503 nan 8.210 nan 0.000 0.425 347 G N -0.162 108.737 108.800 0.164 0.000 2.406 347 G HA2 -0.094 3.885 3.960 0.030 0.000 0.680 347 G HA3 -0.094 3.885 3.960 0.030 0.000 0.680 347 G C -1.246 173.665 174.900 0.018 0.000 1.338 347 G CA -0.847 44.254 45.100 -0.000 0.000 0.941 347 G HN 0.225 nan 8.290 nan 0.000 0.633 348 H N 1.560 120.540 119.070 -0.150 0.000 2.423 348 H HA 0.528 5.102 4.556 0.029 0.000 0.237 348 H C -2.317 172.949 175.328 -0.102 0.000 1.391 348 H CA -2.293 53.689 56.048 -0.111 0.000 1.453 348 H CB 1.250 30.934 29.762 -0.129 0.000 1.484 348 H HN 0.389 nan 8.280 nan 0.000 0.505 349 P HA 0.090 nan 4.420 nan 0.000 0.274 349 P C 1.305 178.580 177.300 -0.042 0.000 1.470 349 P CA -0.097 62.989 63.100 -0.023 0.000 1.001 349 P CB 0.482 32.185 31.700 0.004 0.000 1.332 350 I N 2.694 123.144 120.570 -0.200 0.000 2.094 350 I HA -0.325 3.863 4.170 0.030 0.000 0.236 350 I C 2.481 178.567 176.117 -0.052 0.000 1.016 350 I CA 2.413 63.562 61.300 -0.252 0.000 1.294 350 I CB -1.280 36.571 38.000 -0.248 0.000 1.006 350 I HN 0.335 nan 8.210 nan 0.000 0.397 351 G N -0.585 108.186 108.800 -0.048 0.000 2.534 351 G HA2 0.040 4.018 3.960 0.030 0.000 0.217 351 G HA3 0.040 4.018 3.960 0.030 0.000 0.217 351 G C 1.604 176.495 174.900 -0.015 0.000 1.128 351 G CA 0.707 45.792 45.100 -0.025 0.000 0.784 351 G HN 0.557 nan 8.290 nan 0.000 0.542 352 A N 0.138 122.954 122.820 -0.007 0.000 2.044 352 A HA 0.320 4.658 4.320 0.030 0.000 0.213 352 A C 2.506 180.105 177.584 0.024 0.000 1.169 352 A CA 1.352 53.386 52.037 -0.004 0.000 0.724 352 A CB -0.199 18.791 19.000 -0.017 0.000 0.840 352 A HN 0.199 nan 8.150 nan 0.000 0.463 353 S N 0.192 115.934 115.700 0.070 0.000 2.392 353 S HA -0.168 4.321 4.470 0.030 0.000 0.232 353 S C 2.000 176.628 174.600 0.048 0.000 1.041 353 S CA 1.515 59.769 58.200 0.090 0.000 1.026 353 S CB -0.504 62.822 63.200 0.211 0.000 0.845 353 S HN 0.767 nan 8.310 nan 0.000 0.465 354 G N 0.633 109.461 108.800 0.046 0.000 2.408 354 G HA2 0.023 4.001 3.960 0.030 0.000 0.217 354 G HA3 0.023 4.001 3.960 0.030 0.000 0.217 354 G C 1.451 176.364 174.900 0.021 0.000 1.150 354 G CA 0.803 45.923 45.100 0.033 0.000 0.776 354 G HN 0.590 nan 8.290 nan 0.000 0.542 355 A N 0.085 122.911 122.820 0.011 0.000 2.016 355 A HA 0.182 4.520 4.320 0.030 0.000 0.217 355 A C 2.335 179.937 177.584 0.030 0.000 1.162 355 A CA 1.169 53.213 52.037 0.010 0.000 0.662 355 A CB -0.290 18.705 19.000 -0.009 0.000 0.812 355 A HN 0.208 nan 8.150 nan 0.000 0.450 356 R N 0.914 121.430 120.500 0.027 0.000 2.070 356 R HA -0.151 4.207 4.340 0.030 0.000 0.232 356 R C 2.047 178.374 176.300 0.046 0.000 1.138 356 R CA 2.152 58.271 56.100 0.031 0.000 0.936 356 R CB -0.781 29.529 30.300 0.016 0.000 0.839 356 R HN 0.739 nan 8.270 nan 0.000 0.429 357 I N -1.577 119.014 120.570 0.036 0.000 2.614 357 I HA -0.142 4.046 4.170 0.030 0.000 0.258 357 I C 2.288 178.438 176.117 0.055 0.000 1.189 357 I CA 0.974 62.300 61.300 0.043 0.000 1.462 357 I CB -0.302 37.710 38.000 0.021 0.000 1.092 357 I HN 0.073 nan 8.210 nan 0.000 0.442 358 L N 1.399 122.652 121.223 0.051 0.000 2.046 358 L HA -0.190 4.168 4.340 0.030 0.000 0.208 358 L C 2.459 179.377 176.870 0.080 0.000 1.077 358 L CA 1.729 56.600 54.840 0.050 0.000 0.747 358 L CB -0.620 41.459 42.059 0.034 0.000 0.896 358 L HN 0.440 nan 8.230 nan 0.000 0.432 359 N N -0.868 117.905 118.700 0.121 0.000 2.069 359 N HA -0.184 4.575 4.740 0.030 0.000 0.191 359 N C 1.565 177.265 175.510 0.317 0.000 1.031 359 N CA 2.147 55.341 53.050 0.241 0.000 0.852 359 N CB -0.125 38.502 38.487 0.234 0.000 1.018 359 N HN 0.368 nan 8.380 nan 0.000 0.423 360 T N 2.895 117.581 114.554 0.221 0.000 2.720 360 T HA -0.107 4.261 4.350 0.030 0.000 0.268 360 T C 1.959 176.755 174.700 0.160 0.000 1.037 360 T CA 0.497 62.730 62.100 0.222 0.000 1.144 360 T CB -0.255 68.729 68.868 0.193 0.000 0.864 360 T HN 0.188 nan 8.240 nan 0.000 0.444 361 L N 0.628 121.911 121.223 0.100 0.000 1.989 361 L HA -0.081 4.277 4.340 0.030 0.000 0.211 361 L C 2.407 179.298 176.870 0.036 0.000 1.071 361 L CA 1.785 56.654 54.840 0.049 0.000 0.749 361 L CB -0.562 41.515 42.059 0.030 0.000 0.890 361 L HN 0.332 nan 8.230 nan 0.000 0.431 362 L N -1.290 119.941 121.223 0.014 0.000 2.046 362 L HA -0.263 4.095 4.340 0.030 0.000 0.208 362 L C 2.485 179.255 176.870 -0.168 0.000 1.077 362 L CA 1.401 56.171 54.840 -0.116 0.000 0.747 362 L CB -0.580 41.334 42.059 -0.241 0.000 0.896 362 L HN 0.159 nan 8.230 nan 0.000 0.432 363 F N -0.156 119.809 119.950 0.025 0.000 2.367 363 F HA -0.115 4.413 4.527 0.001 0.000 0.298 363 F C 2.552 178.353 175.800 0.001 0.000 1.094 363 F CA 0.933 58.945 58.000 0.019 0.000 1.409 363 F CB -0.151 38.870 39.000 0.035 0.000 1.064 363 F HN 0.049 nan 8.300 nan 0.000 0.528 364 E N 0.459 120.746 120.200 0.145 0.000 2.072 364 E HA -0.166 4.202 4.350 0.030 0.000 0.190 364 E C 2.168 178.779 176.600 0.019 0.000 0.982 364 E CA 1.345 57.779 56.400 0.057 0.000 0.803 364 E CB -0.266 29.452 29.700 0.029 0.000 0.755 364 E HN 0.310 nan 8.360 nan 0.000 0.453 365 M N 0.206 119.808 119.600 0.003 0.000 2.080 365 M HA -0.203 4.295 4.480 0.030 0.000 0.260 365 M C 2.396 178.684 176.300 -0.020 0.000 1.068 365 M CA 1.912 57.202 55.300 -0.018 0.000 1.109 365 M CB -0.261 32.323 32.600 -0.025 0.000 1.342 365 M HN 0.035 nan 8.290 nan 0.000 0.405 366 K N 0.765 121.149 120.400 -0.027 0.000 2.026 366 K HA -0.212 4.127 4.320 0.030 0.000 0.208 366 K C 2.052 178.656 176.600 0.006 0.000 1.048 366 K CA 1.749 58.022 56.287 -0.022 0.000 0.929 366 K CB -0.109 32.363 32.500 -0.046 0.000 0.713 366 K HN 0.360 nan 8.250 nan 0.000 0.439 367 R N 0.857 121.374 120.500 0.028 0.000 2.115 367 R HA -0.117 4.241 4.340 0.030 0.000 0.226 367 R C 1.977 178.278 176.300 0.002 0.000 1.100 367 R CA 1.642 57.757 56.100 0.025 0.000 0.980 367 R CB -0.322 29.999 30.300 0.034 0.000 0.875 367 R HN 0.232 nan 8.270 nan 0.000 0.445 368 R N -0.493 120.003 120.500 -0.007 0.000 2.362 368 R HA 0.284 4.642 4.340 0.030 0.000 0.227 368 R C 0.625 176.914 176.300 -0.019 0.000 0.905 368 R CA 0.412 56.502 56.100 -0.017 0.000 1.067 368 R CB 0.324 30.609 30.300 -0.025 0.000 1.078 368 R HN 0.285 nan 8.270 nan 0.000 0.516 369 G N 0.674 109.463 108.800 -0.018 0.000 2.182 369 G HA2 -0.285 3.693 3.960 0.030 0.000 0.248 369 G HA3 -0.285 3.693 3.960 0.030 0.000 0.248 369 G C 0.191 175.074 174.900 -0.029 0.000 1.042 369 G CA 0.029 45.116 45.100 -0.021 0.000 0.775 369 G HN 0.684 nan 8.290 nan 0.000 0.501 370 A N -0.805 121.996 122.820 -0.032 0.000 2.425 370 A HA 0.736 5.074 4.320 0.030 0.000 0.249 370 A C 1.283 178.842 177.584 -0.042 0.000 1.084 370 A CA 0.833 52.845 52.037 -0.042 0.000 0.781 370 A CB 0.359 19.334 19.000 -0.042 0.000 1.019 370 A HN 0.563 nan 8.150 nan 0.000 0.490 371 R N 0.908 121.370 120.500 -0.063 0.000 2.087 371 R HA 0.100 4.458 4.340 0.030 0.000 0.216 371 R C -0.080 176.177 176.300 -0.071 0.000 1.114 371 R CA 0.820 56.882 56.100 -0.065 0.000 1.002 371 R CB 0.008 30.253 30.300 -0.093 0.000 0.903 371 R HN 0.643 nan 8.270 nan 0.000 0.445 372 K N 0.756 121.064 120.400 -0.152 0.000 2.274 372 K HA 0.467 4.805 4.320 0.030 0.000 0.262 372 K C -0.573 176.006 176.600 -0.035 0.000 0.961 372 K CA -0.488 55.675 56.287 -0.206 0.000 0.833 372 K CB 2.175 34.243 32.500 -0.719 0.000 1.102 372 K HN 0.147 nan 8.250 nan 0.000 0.436 373 G N 2.073 110.958 108.800 0.141 0.000 2.605 373 G HA2 0.713 4.691 3.960 0.030 0.000 0.296 373 G HA3 0.713 4.691 3.960 0.030 0.000 0.296 373 G C -1.801 173.223 174.900 0.206 0.000 1.304 373 G CA -0.686 44.484 45.100 0.117 0.000 0.941 373 G HN 0.517 nan 8.290 nan 0.000 0.475 374 L N 0.309 121.596 121.223 0.106 0.000 2.445 374 L HA 0.881 5.239 4.340 0.030 0.000 0.262 374 L C -0.602 176.291 176.870 0.038 0.000 0.974 374 L CA -0.929 53.980 54.840 0.116 0.000 0.822 374 L CB 2.120 44.286 42.059 0.180 0.000 1.339 374 L HN 0.835 nan 8.230 nan 0.000 0.409 375 A N 2.522 125.384 122.820 0.071 0.000 2.371 375 A HA 0.813 5.151 4.320 0.030 0.000 0.311 375 A C -0.763 176.877 177.584 0.094 0.000 1.068 375 A CA -0.431 51.639 52.037 0.056 0.000 0.744 375 A CB 1.967 20.998 19.000 0.052 0.000 1.239 375 A HN 0.659 nan 8.150 nan 0.000 0.435 376 T N 1.341 115.951 114.554 0.093 0.000 2.932 376 T HA 0.640 5.008 4.350 0.030 0.000 0.318 376 T C -1.776 172.983 174.700 0.099 0.000 1.265 376 T CA -0.276 61.900 62.100 0.125 0.000 1.036 376 T CB 0.574 69.559 68.868 0.196 0.000 1.209 376 T HN 0.594 nan 8.240 nan 0.000 0.484 377 L N 3.153 124.435 121.223 0.098 0.000 2.409 377 L HA 0.680 5.038 4.340 0.030 0.000 0.262 377 L C 0.414 177.338 176.870 0.092 0.000 0.992 377 L CA -0.899 53.989 54.840 0.079 0.000 0.817 377 L CB 1.709 43.812 42.059 0.073 0.000 1.350 377 L HN 0.946 nan 8.230 nan 0.000 0.411 378 C N 0.797 120.149 119.300 0.087 0.000 2.500 378 C HA 0.834 5.312 4.460 0.030 0.000 0.367 378 C C 0.052 175.112 174.990 0.117 0.000 1.283 378 C CA -0.833 58.244 59.018 0.098 0.000 2.456 378 C CB -0.086 27.712 27.740 0.098 0.000 2.457 378 C HN 0.660 nan 8.230 nan 0.000 0.632 379 I N 1.434 122.072 120.570 0.114 0.000 2.607 379 I HA 0.479 4.667 4.170 0.030 0.000 0.290 379 I C 0.821 177.004 176.117 0.110 0.000 1.129 379 I CA -0.301 61.065 61.300 0.110 0.000 1.042 379 I CB 1.727 39.788 38.000 0.102 0.000 1.242 379 I HN 1.052 nan 8.210 nan 0.000 0.421 380 G N 2.567 111.425 108.800 0.097 0.000 2.491 380 G HA2 0.396 4.375 3.960 0.030 0.000 0.238 380 G HA3 0.396 4.375 3.960 0.030 0.000 0.238 380 G C 0.951 175.921 174.900 0.116 0.000 1.277 380 G CA 0.549 45.704 45.100 0.092 0.000 0.851 380 G HN 1.251 nan 8.290 nan 0.000 0.573 381 G N -0.326 108.571 108.800 0.161 0.000 2.155 381 G HA2 0.251 4.229 3.960 0.030 0.000 0.257 381 G HA3 0.251 4.229 3.960 0.030 0.000 0.257 381 G C 1.130 176.170 174.900 0.233 0.000 0.983 381 G CA 0.896 46.168 45.100 0.286 0.000 0.676 381 G HN 2.720 nan 8.290 nan 0.000 0.528 382 G N -1.450 107.447 108.800 0.161 0.000 2.643 382 G HA2 0.108 4.086 3.960 0.030 0.000 0.280 382 G HA3 0.108 4.086 3.960 0.030 0.000 0.280 382 G C -0.127 174.830 174.900 0.096 0.000 1.120 382 G CA 0.805 45.976 45.100 0.118 0.000 1.165 382 G HN 1.229 nan 8.290 nan 0.000 0.540 383 M N -0.796 118.862 119.600 0.097 0.000 2.683 383 M HA 0.735 5.234 4.480 0.030 0.000 0.274 383 M C 0.332 176.685 176.300 0.089 0.000 1.272 383 M CA -0.291 55.062 55.300 0.088 0.000 0.833 383 M CB 2.535 35.193 32.600 0.097 0.000 1.708 383 M HN 0.785 nan 8.290 nan 0.000 0.463 384 G N 0.096 108.949 108.800 0.088 0.000 2.672 384 G HA2 0.720 4.698 3.960 0.030 0.000 0.292 384 G HA3 0.720 4.698 3.960 0.030 0.000 0.292 384 G C -2.334 172.635 174.900 0.115 0.000 1.375 384 G CA -0.614 44.543 45.100 0.095 0.000 0.890 384 G HN 0.587 nan 8.290 nan 0.000 0.476 385 V N -0.367 119.624 119.914 0.130 0.000 2.841 385 V HA 0.908 5.046 4.120 0.030 0.000 0.310 385 V C -0.636 175.555 176.094 0.162 0.000 1.090 385 V CA 0.024 62.427 62.300 0.172 0.000 0.930 385 V CB 1.595 33.530 31.823 0.186 0.000 1.014 385 V HN 1.825 nan 8.190 nan 0.000 0.425 386 A N 6.791 129.721 122.820 0.184 0.000 2.515 386 A HA 0.972 5.310 4.320 0.030 0.000 0.296 386 A C -1.072 176.631 177.584 0.198 0.000 1.094 386 A CA -0.672 51.465 52.037 0.167 0.000 0.718 386 A CB 2.163 21.251 19.000 0.147 0.000 1.307 386 A HN 1.292 nan 8.150 nan 0.000 0.408 387 M N 1.230 120.926 119.600 0.161 0.000 2.378 387 M HA 0.526 5.024 4.480 0.030 0.000 0.289 387 M C -1.897 174.463 176.300 0.099 0.000 1.136 387 M CA -0.273 55.120 55.300 0.155 0.000 0.917 387 M CB 1.663 34.347 32.600 0.140 0.000 1.669 387 M HN 0.703 nan 8.290 nan 0.000 0.461 388 C N 5.106 124.427 119.300 0.035 0.000 2.341 388 C HA 0.731 5.209 4.460 0.030 0.000 0.338 388 C C -0.400 174.602 174.990 0.021 0.000 1.257 388 C CA -0.697 58.310 59.018 -0.019 0.000 1.883 388 C CB 0.528 28.051 27.740 -0.362 0.000 2.334 388 C HN 0.622 nan 8.230 nan 0.000 0.524 389 I N 2.795 123.468 120.570 0.171 0.000 2.545 389 I HA 0.497 4.686 4.170 0.030 0.000 0.292 389 I C -0.200 176.112 176.117 0.326 0.000 1.040 389 I CA -0.263 61.141 61.300 0.173 0.000 1.068 389 I CB 1.647 39.712 38.000 0.109 0.000 1.251 389 I HN 0.732 nan 8.210 nan 0.000 0.424 390 E N 3.195 123.552 120.200 0.262 0.000 2.266 390 E HA 0.469 4.837 4.350 0.030 0.000 0.268 390 E C -0.539 176.126 176.600 0.109 0.000 0.879 390 E CA -0.499 56.047 56.400 0.242 0.000 0.762 390 E CB 1.930 31.831 29.700 0.335 0.000 1.199 390 E HN 0.671 nan 8.360 nan 0.000 0.422 391 S N 3.854 119.589 115.700 0.060 0.000 2.580 391 S HA 0.328 4.816 4.470 0.030 0.000 0.274 391 S C 0.260 174.876 174.600 0.026 0.000 1.329 391 S CA -0.669 57.544 58.200 0.022 0.000 1.036 391 S CB 0.506 63.705 63.200 -0.002 0.000 0.919 391 S HN 0.471 nan 8.310 nan 0.000 0.515 392 L N 0.000 121.231 121.223 0.014 0.000 2.949 392 L HA 0.000 4.358 4.340 0.030 0.000 0.249 392 L CA 0.000 54.849 54.840 0.014 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502