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 1dlu_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.019 0.000 1.055 4 S CA 0.000 58.213 58.200 0.021 0.000 1.107 4 S CB 0.000 63.213 63.200 0.021 0.000 0.593 5 I N 3.257 123.839 120.570 0.019 0.000 2.512 5 I HA 0.666 4.833 4.170 -0.005 0.000 0.287 5 I C -0.534 175.590 176.117 0.011 0.000 1.069 5 I CA -0.666 60.642 61.300 0.012 0.000 1.056 5 I CB 2.113 40.118 38.000 0.009 0.000 1.229 5 I HN 0.414 nan 8.210 nan 0.000 0.429 6 V N 4.242 124.159 119.914 0.005 0.000 3.019 6 V HA 0.663 4.780 4.120 -0.005 0.000 0.317 6 V C -0.268 175.820 176.094 -0.009 0.000 1.094 6 V CA -0.762 61.539 62.300 0.002 0.000 1.000 6 V CB 2.122 33.947 31.823 0.002 0.000 1.060 6 V HN 0.496 nan 8.190 nan 0.000 0.443 7 I N 2.917 123.476 120.570 -0.018 0.000 2.287 7 I HA 0.428 4.595 4.170 -0.005 0.000 0.290 7 I C 1.428 177.522 176.117 -0.037 0.000 1.069 7 I CA -0.183 61.098 61.300 -0.030 0.000 1.237 7 I CB 1.342 39.316 38.000 -0.043 0.000 1.418 7 I HN 0.898 nan 8.210 nan 0.000 0.481 8 A N 4.845 127.651 122.820 -0.023 0.000 2.067 8 A HA 0.025 4.342 4.320 -0.005 0.000 0.219 8 A C 0.920 178.489 177.584 -0.025 0.000 1.158 8 A CA 1.225 53.250 52.037 -0.020 0.000 0.661 8 A CB -0.130 18.866 19.000 -0.006 0.000 0.801 8 A HN 0.741 nan 8.150 nan 0.000 0.452 9 S N -3.805 111.881 115.700 -0.024 0.000 2.597 9 S HA 0.693 5.160 4.470 -0.005 0.000 0.274 9 S C -0.805 173.810 174.600 0.024 0.000 1.132 9 S CA -0.147 58.054 58.200 0.001 0.000 0.835 9 S CB 0.779 64.004 63.200 0.043 0.000 1.092 9 S HN 1.741 nan 8.310 nan 0.000 0.457 10 A N 0.436 123.321 122.820 0.109 0.000 2.609 10 A HA 1.075 5.391 4.320 -0.005 0.000 0.291 10 A C -0.720 177.051 177.584 0.311 0.000 1.096 10 A CA -0.510 51.628 52.037 0.169 0.000 0.684 10 A CB 0.884 19.969 19.000 0.142 0.000 1.282 10 A HN 2.537 nan 8.150 nan 0.000 0.412 11 A N 0.451 123.400 122.820 0.216 0.000 2.594 11 A HA 0.816 5.133 4.320 -0.005 0.000 0.296 11 A C -0.839 176.794 177.584 0.081 0.000 1.056 11 A CA -0.188 51.931 52.037 0.136 0.000 0.693 11 A CB 1.149 20.200 19.000 0.084 0.000 1.278 11 A HN 1.887 nan 8.150 nan 0.000 0.408 12 R N -0.045 120.483 120.500 0.047 0.000 2.740 12 R HA 0.797 5.134 4.340 -0.005 0.000 0.273 12 R C -0.217 176.097 176.300 0.024 0.000 0.998 12 R CA -0.061 56.057 56.100 0.029 0.000 0.900 12 R CB 1.281 31.599 30.300 0.030 0.000 1.223 12 R HN 0.912 nan 8.270 nan 0.000 0.466 13 T N -0.680 113.884 114.554 0.017 0.000 2.754 13 T HA 0.509 4.856 4.350 -0.005 0.000 0.286 13 T C 0.853 175.609 174.700 0.092 0.000 0.997 13 T CA -0.354 61.785 62.100 0.065 0.000 0.982 13 T CB 0.764 69.632 68.868 -0.002 0.000 1.027 13 T HN 0.770 nan 8.240 nan 0.000 0.529 14 A N 0.661 123.575 122.820 0.156 0.000 2.483 14 A HA 0.470 4.787 4.320 -0.005 0.000 0.238 14 A C 0.315 177.971 177.584 0.120 0.000 1.070 14 A CA -0.627 51.467 52.037 0.095 0.000 0.770 14 A CB -0.238 18.809 19.000 0.079 0.000 1.008 14 A HN 0.794 nan 8.150 nan 0.000 0.497 15 V N 2.273 122.191 119.914 0.006 0.000 2.461 15 V HA 0.478 4.595 4.120 -0.005 0.000 0.275 15 V C 1.169 177.233 176.094 -0.051 0.000 1.047 15 V CA 0.296 62.609 62.300 0.022 0.000 0.955 15 V CB 1.054 32.870 31.823 -0.011 0.000 0.988 15 V HN 1.115 nan 8.190 nan 0.000 0.471 16 G N 3.389 112.139 108.800 -0.084 0.000 2.448 16 G HA2 0.436 4.392 3.960 -0.005 0.000 0.285 16 G HA3 0.436 4.392 3.960 -0.005 0.000 0.285 16 G C -0.022 174.806 174.900 -0.121 0.000 1.176 16 G CA -0.314 44.629 45.100 -0.261 0.000 0.852 16 G HN 0.656 nan 8.290 nan 0.000 0.530 17 S N -0.056 115.584 115.700 -0.100 0.000 2.592 17 S HA 0.221 4.688 4.470 -0.005 0.000 0.271 17 S C -0.021 174.590 174.600 0.019 0.000 1.326 17 S CA -0.421 57.760 58.200 -0.031 0.000 1.024 17 S CB 0.695 63.938 63.200 0.071 0.000 0.921 17 S HN 0.437 nan 8.310 nan 0.000 0.527 18 F N 3.862 123.736 119.950 -0.127 0.000 2.580 18 F HA -0.050 4.473 4.527 -0.005 0.000 0.398 18 F C 1.087 176.866 175.800 -0.035 0.000 1.023 18 F CA -0.079 57.875 58.000 -0.077 0.000 1.188 18 F CB -0.685 38.272 39.000 -0.071 0.000 1.005 18 F HN 0.654 nan 8.300 nan 0.000 0.546 19 N N 2.933 121.340 118.700 -0.488 0.000 2.721 19 N HA -0.209 4.528 4.740 -0.005 0.000 0.249 19 N C 0.399 175.804 175.510 -0.175 0.000 1.072 19 N CA 0.886 53.704 53.050 -0.386 0.000 0.710 19 N CB -1.339 36.817 38.487 -0.552 0.000 0.993 19 N HN 0.816 nan 8.380 nan 0.000 0.547 20 G N -0.169 108.563 108.800 -0.113 0.000 3.392 20 G HA2 0.584 4.540 3.960 -0.005 0.000 0.188 20 G HA3 0.584 4.540 3.960 -0.005 0.000 0.188 20 G C 1.106 175.939 174.900 -0.111 0.000 1.485 20 G CA 0.430 45.471 45.100 -0.098 0.000 0.943 20 G HN 0.271 nan 8.290 nan 0.000 0.627 21 A N -0.632 122.063 122.820 -0.209 0.000 1.940 21 A HA 0.090 4.407 4.320 -0.005 0.000 0.219 21 A C 1.547 179.108 177.584 -0.038 0.000 1.176 21 A CA 1.518 53.419 52.037 -0.227 0.000 0.631 21 A CB -0.487 18.153 19.000 -0.600 0.000 0.814 21 A HN 0.359 nan 8.150 nan 0.000 0.446 22 F N -0.885 119.053 119.950 -0.020 0.000 2.684 22 F HA 0.508 5.032 4.527 -0.005 0.000 0.298 22 F C 1.997 177.763 175.800 -0.056 0.000 1.120 22 F CA -0.910 57.065 58.000 -0.042 0.000 1.332 22 F CB -1.102 37.829 39.000 -0.115 0.000 0.986 22 F HN 0.214 nan 8.300 nan 0.000 0.524 23 A N 0.637 123.497 122.820 0.067 0.000 1.971 23 A HA -0.253 4.064 4.320 -0.005 0.000 0.222 23 A C 1.736 179.320 177.584 -0.000 0.000 1.182 23 A CA 2.075 54.100 52.037 -0.020 0.000 0.649 23 A CB -0.473 18.494 19.000 -0.055 0.000 0.818 23 A HN 0.425 nan 8.150 nan 0.000 0.458 24 N N -0.502 118.220 118.700 0.036 0.000 2.416 24 N HA 0.103 4.840 4.740 -0.005 0.000 0.267 24 N C -1.068 174.463 175.510 0.036 0.000 1.294 24 N CA 0.112 53.179 53.050 0.029 0.000 0.891 24 N CB 0.900 39.401 38.487 0.024 0.000 1.238 24 N HN 0.227 nan 8.380 nan 0.000 0.508 25 T N 2.524 117.097 114.554 0.031 0.000 2.772 25 T HA 0.328 4.675 4.350 -0.005 0.000 0.288 25 T C -2.507 172.124 174.700 -0.115 0.000 0.994 25 T CA -1.353 60.725 62.100 -0.036 0.000 0.951 25 T CB 2.185 70.993 68.868 -0.101 0.000 0.933 25 T HN 0.013 nan 8.240 nan 0.000 0.447 26 P HA 0.123 nan 4.420 nan 0.000 0.266 26 P C 0.673 177.847 177.300 -0.211 0.000 1.193 26 P CA -0.142 62.893 63.100 -0.109 0.000 0.770 26 P CB 0.530 32.203 31.700 -0.045 0.000 0.836 27 A N 3.269 126.022 122.820 -0.111 0.000 1.933 27 A HA -0.235 4.082 4.320 -0.005 0.000 0.218 27 A C 2.047 179.540 177.584 -0.152 0.000 1.175 27 A CA 1.721 53.676 52.037 -0.137 0.000 0.628 27 A CB -1.672 17.295 19.000 -0.055 0.000 0.814 27 A HN 0.815 nan 8.150 nan 0.000 0.444 28 H N -0.447 118.571 119.070 -0.086 0.000 2.421 28 H HA -0.069 4.483 4.556 -0.005 0.000 0.298 28 H C 1.474 176.768 175.328 -0.056 0.000 1.087 28 H CA 1.585 57.595 56.048 -0.062 0.000 1.330 28 H CB -0.382 29.358 29.762 -0.037 0.000 1.388 28 H HN 0.630 nan 8.280 nan 0.000 0.526 29 E N 0.799 120.620 120.200 -0.632 0.000 2.106 29 E HA -0.046 4.301 4.350 -0.005 0.000 0.192 29 E C 2.624 179.143 176.600 -0.135 0.000 0.984 29 E CA 0.988 57.207 56.400 -0.301 0.000 0.806 29 E CB 0.132 29.734 29.700 -0.163 0.000 0.750 29 E HN 0.463 nan 8.360 nan 0.000 0.458 30 L N -0.107 120.871 121.223 -0.407 0.000 2.072 30 L HA -0.020 4.317 4.340 -0.005 0.000 0.205 30 L C 2.551 179.289 176.870 -0.219 0.000 1.079 30 L CA 1.138 55.652 54.840 -0.543 0.000 0.752 30 L CB -0.523 41.099 42.059 -0.730 0.000 0.906 30 L HN 0.178 nan 8.230 nan 0.000 0.436 31 G N -0.437 108.271 108.800 -0.154 0.000 2.484 31 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.218 31 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.218 31 G C 1.774 176.657 174.900 -0.028 0.000 1.130 31 G CA 0.693 45.747 45.100 -0.077 0.000 0.784 31 G HN 0.419 nan 8.290 nan 0.000 0.543 32 A N 0.504 123.322 122.820 -0.004 0.000 1.873 32 A HA -0.017 4.300 4.320 -0.005 0.000 0.215 32 A C 2.476 180.080 177.584 0.034 0.000 1.186 32 A CA 2.316 54.370 52.037 0.029 0.000 0.616 32 A CB -0.971 18.059 19.000 0.050 0.000 0.823 32 A HN 0.242 nan 8.150 nan 0.000 0.442 33 T N -0.497 114.097 114.554 0.067 0.000 2.803 33 T HA -0.093 4.253 4.350 -0.005 0.000 0.269 33 T C 1.768 176.499 174.700 0.053 0.000 1.052 33 T CA 1.501 63.653 62.100 0.086 0.000 1.136 33 T CB -0.254 68.748 68.868 0.224 0.000 0.864 33 T HN 0.145 nan 8.240 nan 0.000 0.467 34 V N 0.993 120.921 119.914 0.023 0.000 2.591 34 V HA -0.014 4.103 4.120 -0.005 0.000 0.249 34 V C 2.263 178.366 176.094 0.014 0.000 1.053 34 V CA 1.021 63.330 62.300 0.014 0.000 1.068 34 V CB -0.392 31.426 31.823 -0.009 0.000 0.689 34 V HN 0.509 nan 8.190 nan 0.000 0.462 35 I N -0.345 120.229 120.570 0.007 0.000 2.226 35 I HA -0.206 3.961 4.170 -0.005 0.000 0.245 35 I C 2.580 178.705 176.117 0.014 0.000 1.100 35 I CA 1.466 62.770 61.300 0.006 0.000 1.374 35 I CB -0.479 37.522 38.000 0.002 0.000 1.057 35 I HN 0.245 nan 8.210 nan 0.000 0.413 36 S N 0.764 116.475 115.700 0.018 0.000 2.368 36 S HA -0.156 4.311 4.470 -0.005 0.000 0.225 36 S C 2.246 176.860 174.600 0.024 0.000 1.030 36 S CA 1.418 59.629 58.200 0.019 0.000 0.999 36 S CB -0.296 62.915 63.200 0.019 0.000 0.844 36 S HN 0.543 nan 8.310 nan 0.000 0.459 37 A N 1.235 124.073 122.820 0.030 0.000 1.972 37 A HA -0.065 4.252 4.320 -0.005 0.000 0.219 37 A C 2.389 180.000 177.584 0.046 0.000 1.169 37 A CA 1.669 53.729 52.037 0.038 0.000 0.635 37 A CB -0.908 18.117 19.000 0.042 0.000 0.810 37 A HN 0.549 nan 8.150 nan 0.000 0.446 38 V N -2.922 117.018 119.914 0.042 0.000 2.548 38 V HA -0.113 4.004 4.120 -0.005 0.000 0.249 38 V C 2.117 178.232 176.094 0.036 0.000 1.055 38 V CA 1.414 63.742 62.300 0.046 0.000 1.065 38 V CB -0.879 30.966 31.823 0.037 0.000 0.681 38 V HN 0.244 nan 8.190 nan 0.000 0.462 39 L N 0.798 122.036 121.223 0.026 0.000 2.005 39 L HA -0.059 4.277 4.340 -0.005 0.000 0.207 39 L C 2.754 179.638 176.870 0.024 0.000 1.072 39 L CA 2.112 56.964 54.840 0.021 0.000 0.744 39 L CB -1.520 40.548 42.059 0.016 0.000 0.895 39 L HN 0.445 nan 8.230 nan 0.000 0.433 40 E N -0.738 119.477 120.200 0.026 0.000 2.085 40 E HA -0.220 4.126 4.350 -0.005 0.000 0.194 40 E C 2.252 178.872 176.600 0.034 0.000 0.994 40 E CA 1.211 57.627 56.400 0.026 0.000 0.801 40 E CB -0.024 29.692 29.700 0.025 0.000 0.743 40 E HN 0.406 nan 8.360 nan 0.000 0.453 41 R N -0.152 120.376 120.500 0.046 0.000 2.153 41 R HA 0.061 4.398 4.340 -0.005 0.000 0.218 41 R C 1.684 178.014 176.300 0.051 0.000 1.072 41 R CA 0.926 57.062 56.100 0.061 0.000 0.990 41 R CB 0.178 30.536 30.300 0.097 0.000 0.889 41 R HN 0.016 nan 8.270 nan 0.000 0.452 42 A N 0.146 122.989 122.820 0.038 0.000 2.387 42 A HA 0.336 4.653 4.320 -0.005 0.000 0.234 42 A C 1.117 178.714 177.584 0.021 0.000 1.253 42 A CA 0.322 52.376 52.037 0.027 0.000 0.894 42 A CB 0.079 19.092 19.000 0.022 0.000 0.963 42 A HN 0.335 nan 8.150 nan 0.000 0.508 43 G N -0.731 108.081 108.800 0.021 0.000 2.221 43 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.265 43 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.265 43 G C 0.008 174.916 174.900 0.014 0.000 1.041 43 G CA 0.370 45.480 45.100 0.017 0.000 0.807 43 G HN 0.818 nan 8.290 nan 0.000 0.502 44 V N 0.462 120.384 119.914 0.014 0.000 2.398 44 V HA 0.765 4.882 4.120 -0.005 0.000 0.286 44 V C 0.832 176.933 176.094 0.011 0.000 1.026 44 V CA -0.304 62.003 62.300 0.012 0.000 0.868 44 V CB 1.423 33.252 31.823 0.011 0.000 0.982 44 V HN 0.993 nan 8.190 nan 0.000 0.443 45 A N 3.903 126.729 122.820 0.010 0.000 2.304 45 A HA 0.708 5.025 4.320 -0.005 0.000 0.271 45 A C 1.476 179.065 177.584 0.009 0.000 1.091 45 A CA 0.255 52.298 52.037 0.009 0.000 0.812 45 A CB 0.749 19.754 19.000 0.009 0.000 1.056 45 A HN 1.261 nan 8.150 nan 0.000 0.489 46 A N 1.134 123.959 122.820 0.009 0.000 2.019 46 A HA 0.091 4.408 4.320 -0.005 0.000 0.219 46 A C 1.971 179.560 177.584 0.009 0.000 1.164 46 A CA 1.953 53.995 52.037 0.009 0.000 0.644 46 A CB -0.959 18.046 19.000 0.009 0.000 0.805 46 A HN 1.456 nan 8.150 nan 0.000 0.449 47 G N -0.855 107.951 108.800 0.009 0.000 2.776 47 G HA2 -0.034 3.923 3.960 -0.005 0.000 0.209 47 G HA3 -0.034 3.923 3.960 -0.005 0.000 0.209 47 G C 1.095 176.001 174.900 0.009 0.000 1.145 47 G CA 0.659 45.764 45.100 0.009 0.000 0.791 47 G HN 0.685 nan 8.290 nan 0.000 0.530 48 E N -0.410 119.795 120.200 0.009 0.000 2.481 48 E HA 0.120 4.466 4.350 -0.005 0.000 0.198 48 E C 0.032 176.637 176.600 0.009 0.000 1.027 48 E CA -0.318 56.087 56.400 0.009 0.000 0.900 48 E CB 0.921 30.626 29.700 0.008 0.000 0.993 48 E HN 0.167 nan 8.360 nan 0.000 0.482 49 V N 2.300 122.220 119.914 0.009 0.000 2.508 49 V HA -0.008 4.109 4.120 -0.005 0.000 0.281 49 V C 0.783 176.885 176.094 0.014 0.000 1.041 49 V CA 0.343 62.648 62.300 0.009 0.000 1.016 49 V CB 1.013 32.840 31.823 0.006 0.000 0.984 49 V HN 0.207 nan 8.190 nan 0.000 0.478 50 N N 3.007 121.717 118.700 0.018 0.000 2.336 50 N HA 0.084 4.821 4.740 -0.005 0.000 0.177 50 N C 0.384 175.917 175.510 0.040 0.000 1.018 50 N CA 0.337 53.403 53.050 0.027 0.000 0.878 50 N CB 0.495 38.999 38.487 0.029 0.000 0.997 50 N HN 0.839 nan 8.380 nan 0.000 0.433 51 E N -0.034 120.187 120.200 0.035 0.000 2.400 51 E HA 0.195 4.542 4.350 -0.005 0.000 0.285 51 E C -1.972 174.624 176.600 -0.006 0.000 1.005 51 E CA -0.476 55.953 56.400 0.048 0.000 0.816 51 E CB 1.450 31.221 29.700 0.118 0.000 1.220 51 E HN -0.258 nan 8.360 nan 0.000 0.426 52 V N 5.111 125.002 119.914 -0.038 0.000 2.350 52 V HA 0.456 4.573 4.120 -0.005 0.000 0.276 52 V C -0.045 175.878 176.094 -0.284 0.000 1.028 52 V CA -0.389 61.843 62.300 -0.112 0.000 0.860 52 V CB 0.935 32.713 31.823 -0.075 0.000 0.990 52 V HN 0.531 nan 8.190 nan 0.000 0.453 53 I N 6.660 126.996 120.570 -0.390 0.000 2.411 53 I HA 0.473 4.640 4.170 -0.005 0.000 0.284 53 I C -0.824 175.007 176.117 -0.477 0.000 1.012 53 I CA -0.272 60.591 61.300 -0.728 0.000 1.119 53 I CB 1.501 38.990 38.000 -0.851 0.000 1.261 53 I HN 0.368 nan 8.210 nan 0.000 0.448 54 L N 5.782 126.761 121.223 -0.406 0.000 2.349 54 L HA 0.582 4.919 4.340 -0.005 0.000 0.278 54 L C 0.628 177.378 176.870 -0.199 0.000 0.996 54 L CA -0.631 54.062 54.840 -0.245 0.000 0.825 54 L CB 1.911 43.881 42.059 -0.147 0.000 1.243 54 L HN 0.613 nan 8.230 nan 0.000 0.412 55 G N 2.081 110.783 108.800 -0.164 0.000 2.442 55 G HA2 0.408 4.365 3.960 -0.005 0.000 0.249 55 G HA3 0.408 4.365 3.960 -0.005 0.000 0.249 55 G C -0.791 174.061 174.900 -0.080 0.000 1.263 55 G CA 0.032 45.066 45.100 -0.109 0.000 0.846 55 G HN 0.643 nan 8.290 nan 0.000 0.555 56 Q N 1.259 121.027 119.800 -0.055 0.000 2.429 56 Q HA 0.223 4.560 4.340 -0.005 0.000 0.247 56 Q C -0.728 175.253 176.000 -0.032 0.000 0.915 56 Q CA -0.700 55.075 55.803 -0.046 0.000 0.971 56 Q CB 1.681 30.396 28.738 -0.038 0.000 1.468 56 Q HN 0.308 nan 8.270 nan 0.000 0.439 57 V N 3.864 123.753 119.914 -0.042 0.000 3.125 57 V HA 0.143 4.260 4.120 -0.005 0.000 0.249 57 V C 0.403 176.478 176.094 -0.031 0.000 1.113 57 V CA 0.651 62.930 62.300 -0.035 0.000 1.106 57 V CB 0.319 32.108 31.823 -0.055 0.000 0.768 57 V HN 0.641 nan 8.190 nan 0.000 0.468 58 L N 2.367 123.571 121.223 -0.032 0.000 2.457 58 L HA 0.383 4.719 4.340 -0.005 0.000 0.252 58 L C -1.933 174.932 176.870 -0.008 0.000 1.132 58 L CA -0.688 54.139 54.840 -0.021 0.000 0.938 58 L CB 1.600 43.644 42.059 -0.025 0.000 1.246 58 L HN 0.044 nan 8.230 nan 0.000 0.476 59 P HA 0.104 nan 4.420 nan 0.000 0.261 59 P C 0.574 177.882 177.300 0.013 0.000 1.268 59 P CA -0.009 63.097 63.100 0.009 0.000 0.833 59 P CB 0.680 32.384 31.700 0.007 0.000 1.231 60 A N 0.793 123.619 122.820 0.010 0.000 2.566 60 A HA 0.359 4.676 4.320 -0.005 0.000 0.245 60 A C 1.602 179.201 177.584 0.024 0.000 1.056 60 A CA 1.012 53.058 52.037 0.016 0.000 0.757 60 A CB -1.212 17.797 19.000 0.014 0.000 0.979 60 A HN 0.401 nan 8.150 nan 0.000 0.508 61 G N 1.636 110.451 108.800 0.025 0.000 2.225 61 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.254 61 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.254 61 G C 0.829 175.747 174.900 0.030 0.000 0.988 61 G CA 0.848 45.965 45.100 0.030 0.000 0.625 61 G HN 0.844 nan 8.290 nan 0.000 0.527 62 E N 0.493 120.712 120.200 0.030 0.000 2.347 62 E HA 0.379 4.726 4.350 -0.005 0.000 0.196 62 E C 1.493 178.093 176.600 -0.000 0.000 1.008 62 E CA 1.143 57.567 56.400 0.039 0.000 0.852 62 E CB -0.115 29.622 29.700 0.061 0.000 0.783 62 E HN 1.661 nan 8.360 nan 0.000 0.505 63 G N 0.351 109.145 108.800 -0.010 0.000 2.422 63 G HA2 -0.224 3.732 3.960 -0.005 0.000 0.607 63 G HA3 -0.224 3.732 3.960 -0.005 0.000 0.607 63 G C -1.019 173.860 174.900 -0.035 0.000 1.270 63 G CA -0.655 44.429 45.100 -0.028 0.000 0.992 63 G HN 0.167 nan 8.290 nan 0.000 0.499 64 Q N 0.216 119.994 119.800 -0.038 0.000 2.274 64 Q HA 0.217 4.553 4.340 -0.005 0.000 0.280 64 Q C 0.957 176.936 176.000 -0.036 0.000 1.047 64 Q CA 0.584 56.370 55.803 -0.029 0.000 0.907 64 Q CB 0.146 28.870 28.738 -0.024 0.000 1.171 64 Q HN 0.833 nan 8.270 nan 0.000 0.381 65 N N 4.191 122.883 118.700 -0.013 0.000 2.676 65 N HA -0.179 4.557 4.740 -0.005 0.000 0.290 65 N C -2.339 173.150 175.510 -0.035 0.000 1.109 65 N CA -0.011 53.036 53.050 -0.005 0.000 0.779 65 N CB -0.032 38.466 38.487 0.018 0.000 0.947 65 N HN 0.441 nan 8.380 nan 0.000 0.566 66 P HA -0.126 nan 4.420 nan 0.000 0.220 66 P C 1.064 178.350 177.300 -0.024 0.000 1.144 66 P CA 1.809 64.871 63.100 -0.063 0.000 0.800 66 P CB 0.018 31.720 31.700 0.004 0.000 0.772 67 A N -0.234 122.575 122.820 -0.018 0.000 1.933 67 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 67 A C 2.390 179.962 177.584 -0.019 0.000 1.175 67 A CA 1.845 53.863 52.037 -0.030 0.000 0.628 67 A CB -0.949 18.011 19.000 -0.066 0.000 0.814 67 A HN 0.030 nan 8.150 nan 0.000 0.444 68 R N 0.047 120.540 120.500 -0.013 0.000 2.073 68 R HA -0.063 4.273 4.340 -0.005 0.000 0.229 68 R C 2.208 178.491 176.300 -0.029 0.000 1.120 68 R CA 1.936 58.031 56.100 -0.009 0.000 0.967 68 R CB -0.604 29.696 30.300 0.001 0.000 0.862 68 R HN 0.679 nan 8.270 nan 0.000 0.436 69 Q N -0.434 119.317 119.800 -0.081 0.000 2.124 69 Q HA -0.097 4.240 4.340 -0.005 0.000 0.202 69 Q C 2.090 178.105 176.000 0.024 0.000 0.977 69 Q CA 1.612 57.332 55.803 -0.138 0.000 0.850 69 Q CB -0.234 28.193 28.738 -0.518 0.000 0.901 69 Q HN 0.449 nan 8.270 nan 0.000 0.429 70 A N 1.357 124.225 122.820 0.080 0.000 1.902 70 A HA -0.133 4.184 4.320 -0.005 0.000 0.217 70 A C 2.334 179.951 177.584 0.054 0.000 1.181 70 A CA 1.674 53.776 52.037 0.109 0.000 0.623 70 A CB -0.762 18.271 19.000 0.056 0.000 0.818 70 A HN 0.399 nan 8.150 nan 0.000 0.443 71 A N -1.145 121.689 122.820 0.023 0.000 1.898 71 A HA -0.066 4.251 4.320 -0.005 0.000 0.216 71 A C 2.147 179.742 177.584 0.019 0.000 1.181 71 A CA 1.866 53.910 52.037 0.013 0.000 0.620 71 A CB -0.444 18.558 19.000 0.003 0.000 0.819 71 A HN 0.409 nan 8.150 nan 0.000 0.442 72 M N -0.509 119.102 119.600 0.019 0.000 2.175 72 M HA -0.088 4.389 4.480 -0.005 0.000 0.264 72 M C 2.020 178.338 176.300 0.030 0.000 1.063 72 M CA 1.870 57.181 55.300 0.018 0.000 1.119 72 M CB -0.960 31.645 32.600 0.008 0.000 1.377 72 M HN 0.474 nan 8.290 nan 0.000 0.415 73 K N 0.883 121.314 120.400 0.051 0.000 2.103 73 K HA 0.051 4.368 4.320 -0.005 0.000 0.204 73 K C 1.697 178.321 176.600 0.040 0.000 1.052 73 K CA 1.550 57.874 56.287 0.061 0.000 0.945 73 K CB -0.360 32.208 32.500 0.112 0.000 0.722 73 K HN 0.177 nan 8.250 nan 0.000 0.443 74 A N -0.440 122.401 122.820 0.035 0.000 2.239 74 A HA 0.241 4.558 4.320 -0.005 0.000 0.209 74 A C 1.464 179.058 177.584 0.017 0.000 1.171 74 A CA 0.900 52.951 52.037 0.023 0.000 0.768 74 A CB -0.739 18.273 19.000 0.020 0.000 0.790 74 A HN 0.604 nan 8.150 nan 0.000 0.478 75 G N -1.796 107.014 108.800 0.017 0.000 2.157 75 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.239 75 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.239 75 G C 0.213 175.120 174.900 0.012 0.000 0.982 75 G CA 0.025 45.132 45.100 0.013 0.000 0.650 75 G HN 0.774 nan 8.290 nan 0.000 0.527 76 V N 3.404 123.325 119.914 0.012 0.000 2.599 76 V HA 0.268 4.385 4.120 -0.005 0.000 0.300 76 V C -0.499 175.602 176.094 0.011 0.000 1.034 76 V CA -0.398 61.909 62.300 0.011 0.000 1.115 76 V CB 0.708 32.537 31.823 0.010 0.000 0.934 76 V HN 0.349 nan 8.190 nan 0.000 0.485 77 P HA -0.006 nan 4.420 nan 0.000 0.269 77 P C 0.341 177.648 177.300 0.012 0.000 1.217 77 P CA -0.184 62.923 63.100 0.011 0.000 0.783 77 P CB 0.478 32.184 31.700 0.010 0.000 0.898 78 Q N 0.266 120.072 119.800 0.010 0.000 2.488 78 Q HA -0.127 4.210 4.340 -0.005 0.000 0.211 78 Q C 0.883 176.890 176.000 0.012 0.000 0.967 78 Q CA 1.216 57.025 55.803 0.011 0.000 0.926 78 Q CB -0.233 28.509 28.738 0.008 0.000 0.992 78 Q HN 0.353 nan 8.270 nan 0.000 0.506 79 E N 1.466 121.674 120.200 0.013 0.000 2.152 79 E HA 0.082 4.429 4.350 -0.005 0.000 0.192 79 E C 0.512 177.122 176.600 0.018 0.000 0.983 79 E CA 0.834 57.242 56.400 0.013 0.000 0.818 79 E CB 0.054 29.760 29.700 0.011 0.000 0.758 79 E HN 0.531 nan 8.360 nan 0.000 0.467 80 A N 0.514 123.347 122.820 0.021 0.000 2.327 80 A HA 0.459 4.776 4.320 -0.005 0.000 0.255 80 A C 0.599 178.208 177.584 0.041 0.000 1.099 80 A CA 0.110 52.164 52.037 0.029 0.000 0.801 80 A CB 0.233 19.247 19.000 0.025 0.000 1.062 80 A HN 0.202 nan 8.150 nan 0.000 0.496 81 T N -2.907 111.685 114.554 0.062 0.000 2.858 81 T HA 0.860 5.206 4.350 -0.005 0.000 0.285 81 T C -0.466 174.304 174.700 0.117 0.000 1.052 81 T CA -0.177 61.977 62.100 0.090 0.000 1.009 81 T CB 1.671 70.602 68.868 0.106 0.000 1.241 81 T HN 2.231 nan 8.240 nan 0.000 0.542 82 A N 0.543 123.466 122.820 0.171 0.000 2.594 82 A HA 0.731 5.048 4.320 -0.005 0.000 0.296 82 A C -1.910 175.831 177.584 0.262 0.000 1.061 82 A CA -1.077 51.040 52.037 0.133 0.000 0.689 82 A CB 1.222 20.244 19.000 0.036 0.000 1.280 82 A HN 1.251 nan 8.150 nan 0.000 0.406 83 W N 0.665 121.954 121.300 -0.019 0.000 3.146 83 W HA 0.732 5.390 4.660 -0.002 0.000 0.319 83 W C -0.297 176.209 176.519 -0.021 0.000 1.258 83 W CA -0.895 56.437 57.345 -0.020 0.000 1.189 83 W CB 0.888 30.336 29.460 -0.020 0.000 1.412 83 W HN 1.339 nan 8.180 nan 0.000 0.567 84 G N 1.131 110.031 108.800 0.166 0.000 2.471 84 G HA2 0.834 4.790 3.960 -0.005 0.000 0.332 84 G HA3 0.834 4.790 3.960 -0.005 0.000 0.332 84 G C -1.147 173.839 174.900 0.144 0.000 1.176 84 G CA -1.002 44.109 45.100 0.018 0.000 0.949 84 G HN 0.605 nan 8.290 nan 0.000 0.488 85 M N -0.534 119.084 119.600 0.031 0.000 2.721 85 M HA 0.665 5.142 4.480 -0.005 0.000 0.271 85 M C -1.435 174.892 176.300 0.045 0.000 1.259 85 M CA -1.156 54.215 55.300 0.119 0.000 0.835 85 M CB 2.261 34.970 32.600 0.182 0.000 1.689 85 M HN 0.384 nan 8.290 nan 0.000 0.470 86 N N 0.593 119.332 118.700 0.064 0.000 2.549 86 N HA 0.334 5.071 4.740 -0.005 0.000 0.290 86 N C -1.965 173.573 175.510 0.047 0.000 1.122 86 N CA -0.136 52.935 53.050 0.036 0.000 0.885 86 N CB 1.877 40.382 38.487 0.029 0.000 1.455 86 N HN 0.917 nan 8.380 nan 0.000 0.521 87 Q N 5.432 125.257 119.800 0.042 0.000 2.318 87 Q HA 0.339 4.675 4.340 -0.005 0.000 0.371 87 Q C 0.348 176.377 176.000 0.050 0.000 0.896 87 Q CA -0.351 55.487 55.803 0.058 0.000 1.134 87 Q CB -0.045 28.738 28.738 0.075 0.000 1.329 87 Q HN 0.801 nan 8.270 nan 0.000 0.413 88 L N -1.839 119.402 121.223 0.030 0.000 5.176 88 L HA -0.553 3.784 4.340 -0.005 0.000 0.053 88 L C 1.448 178.323 176.870 0.008 0.000 2.911 88 L CA 1.853 56.700 54.840 0.013 0.000 1.597 88 L CB -1.734 40.340 42.059 0.025 0.000 2.854 88 L HN 0.479 nan 8.230 nan 0.000 0.903 89 C N 0.206 119.526 119.300 0.033 0.000 2.437 89 C HA 0.045 4.502 4.460 -0.005 0.000 0.283 89 C C 2.275 177.314 174.990 0.081 0.000 1.424 89 C CA 0.423 59.478 59.018 0.063 0.000 1.782 89 C CB -1.729 26.109 27.740 0.162 0.000 1.833 89 C HN 0.829 nan 8.230 nan 0.000 0.532 90 G N 0.019 108.863 108.800 0.074 0.000 2.939 90 G HA2 0.032 3.989 3.960 -0.005 0.000 0.210 90 G HA3 0.032 3.989 3.960 -0.005 0.000 0.210 90 G C 1.561 176.488 174.900 0.045 0.000 1.160 90 G CA 0.481 45.628 45.100 0.077 0.000 0.770 90 G HN 0.475 nan 8.290 nan 0.000 0.543 91 S N 0.856 116.569 115.700 0.021 0.000 2.372 91 S HA -0.161 4.306 4.470 -0.005 0.000 0.227 91 S C 2.527 177.103 174.600 -0.039 0.000 1.044 91 S CA 1.617 59.810 58.200 -0.010 0.000 1.050 91 S CB -0.478 62.707 63.200 -0.025 0.000 0.901 91 S HN 0.519 nan 8.310 nan 0.000 0.447 92 G N 0.647 109.427 108.800 -0.033 0.000 2.422 92 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.218 92 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.218 92 G C 1.374 176.252 174.900 -0.037 0.000 1.146 92 G CA 0.871 45.946 45.100 -0.041 0.000 0.769 92 G HN 0.427 nan 8.290 nan 0.000 0.547 93 L N -0.025 121.191 121.223 -0.011 0.000 2.168 93 L HA 0.349 4.686 4.340 -0.005 0.000 0.203 93 L C 2.641 179.479 176.870 -0.053 0.000 1.078 93 L CA 1.238 56.075 54.840 -0.005 0.000 0.780 93 L CB -0.461 41.627 42.059 0.048 0.000 0.939 93 L HN 0.102 nan 8.230 nan 0.000 0.451 94 R N 0.602 121.068 120.500 -0.055 0.000 2.096 94 R HA -0.121 4.216 4.340 -0.005 0.000 0.240 94 R C 2.171 178.347 176.300 -0.207 0.000 1.139 94 R CA 1.849 57.869 56.100 -0.133 0.000 0.952 94 R CB -1.148 29.121 30.300 -0.052 0.000 0.854 94 R HN 0.481 nan 8.270 nan 0.000 0.436 95 A N -0.333 122.391 122.820 -0.160 0.000 1.903 95 A HA -0.190 4.127 4.320 -0.005 0.000 0.219 95 A C 2.410 179.871 177.584 -0.206 0.000 1.191 95 A CA 2.179 54.091 52.037 -0.208 0.000 0.638 95 A CB -0.993 17.864 19.000 -0.238 0.000 0.823 95 A HN 0.197 nan 8.150 nan 0.000 0.451 96 V N -0.265 119.549 119.914 -0.167 0.000 2.332 96 V HA -0.273 3.844 4.120 -0.005 0.000 0.248 96 V C 3.065 179.040 176.094 -0.198 0.000 1.055 96 V CA 2.053 64.267 62.300 -0.143 0.000 1.038 96 V CB -1.354 30.415 31.823 -0.090 0.000 0.651 96 V HN 0.665 nan 8.190 nan 0.000 0.450 97 A N -0.159 122.472 122.820 -0.316 0.000 1.883 97 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 97 A C 2.207 179.480 177.584 -0.519 0.000 1.186 97 A CA 2.067 53.748 52.037 -0.594 0.000 0.624 97 A CB -0.575 17.744 19.000 -1.134 0.000 0.822 97 A HN 0.521 nan 8.150 nan 0.000 0.444 98 L N -0.943 120.065 121.223 -0.358 0.000 2.093 98 L HA -0.056 4.281 4.340 -0.005 0.000 0.208 98 L C 2.786 179.618 176.870 -0.063 0.000 1.085 98 L CA 0.967 55.712 54.840 -0.160 0.000 0.755 98 L CB -0.667 41.392 42.059 0.001 0.000 0.904 98 L HN 0.479 nan 8.230 nan 0.000 0.435 99 G N -0.561 108.180 108.800 -0.098 0.000 2.421 99 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.217 99 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.217 99 G C 1.619 176.490 174.900 -0.048 0.000 1.143 99 G CA 0.358 45.425 45.100 -0.055 0.000 0.784 99 G HN 0.145 nan 8.290 nan 0.000 0.541 100 M N 0.628 120.176 119.600 -0.086 0.000 2.117 100 M HA -0.093 4.383 4.480 -0.005 0.000 0.262 100 M C 2.476 178.758 176.300 -0.030 0.000 1.065 100 M CA 1.602 56.867 55.300 -0.060 0.000 1.114 100 M CB -0.691 31.860 32.600 -0.081 0.000 1.361 100 M HN 0.340 nan 8.290 nan 0.000 0.408 101 Q N -0.185 119.589 119.800 -0.044 0.000 2.124 101 Q HA -0.204 4.133 4.340 -0.005 0.000 0.202 101 Q C 1.961 177.973 176.000 0.021 0.000 0.977 101 Q CA 1.422 57.225 55.803 -0.000 0.000 0.850 101 Q CB -0.231 28.505 28.738 -0.003 0.000 0.901 101 Q HN 0.582 nan 8.270 nan 0.000 0.429 102 Q N 0.312 120.130 119.800 0.030 0.000 2.167 102 Q HA -0.077 4.260 4.340 -0.005 0.000 0.202 102 Q C 2.010 178.027 176.000 0.029 0.000 0.970 102 Q CA 1.143 56.972 55.803 0.043 0.000 0.855 102 Q CB -0.077 28.702 28.738 0.068 0.000 0.911 102 Q HN 0.499 nan 8.270 nan 0.000 0.438 103 I N 0.353 120.934 120.570 0.020 0.000 2.480 103 I HA -0.108 4.059 4.170 -0.005 0.000 0.251 103 I C 2.285 178.413 176.117 0.018 0.000 1.124 103 I CA 0.666 61.976 61.300 0.017 0.000 1.444 103 I CB -0.371 37.635 38.000 0.010 0.000 1.098 103 I HN 0.019 nan 8.210 nan 0.000 0.428 104 A N 0.951 123.783 122.820 0.020 0.000 1.908 104 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 104 A C 2.307 179.906 177.584 0.025 0.000 1.181 104 A CA 2.491 54.544 52.037 0.026 0.000 0.627 104 A CB -1.172 17.850 19.000 0.037 0.000 0.818 104 A HN 0.509 nan 8.150 nan 0.000 0.445 105 T N -4.494 110.075 114.554 0.025 0.000 3.169 105 T HA 0.415 4.762 4.350 -0.005 0.000 0.250 105 T C 1.277 175.988 174.700 0.017 0.000 1.111 105 T CA 1.011 63.124 62.100 0.022 0.000 1.010 105 T CB 0.026 68.907 68.868 0.022 0.000 0.984 105 T HN 1.758 nan 8.240 nan 0.000 0.537 106 G N 1.319 110.129 108.800 0.017 0.000 2.159 106 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.256 106 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.256 106 G C 0.500 175.409 174.900 0.014 0.000 0.977 106 G CA 0.266 45.374 45.100 0.014 0.000 0.652 106 G HN 0.539 nan 8.290 nan 0.000 0.531 107 D N 0.183 120.594 120.400 0.017 0.000 2.346 107 D HA 0.446 5.083 4.640 -0.005 0.000 0.206 107 D C 1.348 177.662 176.300 0.023 0.000 1.001 107 D CA 1.299 55.310 54.000 0.017 0.000 0.871 107 D CB 0.560 41.370 40.800 0.016 0.000 0.943 107 D HN 0.885 nan 8.370 nan 0.000 0.518 108 A N -0.699 122.137 122.820 0.026 0.000 2.515 108 A HA 0.564 4.881 4.320 -0.005 0.000 0.296 108 A C 0.499 178.094 177.584 0.020 0.000 1.094 108 A CA -0.400 51.654 52.037 0.027 0.000 0.718 108 A CB 1.885 20.908 19.000 0.038 0.000 1.307 108 A HN -0.126 nan 8.150 nan 0.000 0.408 109 S N -0.419 115.292 115.700 0.017 0.000 2.502 109 S HA 0.395 4.862 4.470 -0.005 0.000 0.228 109 S C 0.246 174.852 174.600 0.010 0.000 1.061 109 S CA 0.530 58.737 58.200 0.013 0.000 0.935 109 S CB 0.007 63.214 63.200 0.012 0.000 0.809 109 S HN 0.529 nan 8.310 nan 0.000 0.510 110 I N 2.415 122.991 120.570 0.010 0.000 2.500 110 I HA 0.382 4.549 4.170 -0.005 0.000 0.286 110 I C -1.509 174.611 176.117 0.004 0.000 1.063 110 I CA -0.374 60.930 61.300 0.006 0.000 1.062 110 I CB 1.849 39.852 38.000 0.006 0.000 1.223 110 I HN 0.064 nan 8.210 nan 0.000 0.435 111 I N 6.547 127.114 120.570 -0.005 0.000 2.603 111 I HA 0.420 4.587 4.170 -0.005 0.000 0.300 111 I C -0.174 175.924 176.117 -0.030 0.000 1.017 111 I CA -0.912 60.378 61.300 -0.016 0.000 1.098 111 I CB 2.414 40.401 38.000 -0.021 0.000 1.279 111 I HN 0.088 nan 8.210 nan 0.000 0.437 112 V N 4.975 124.862 119.914 -0.045 0.000 2.328 112 V HA 0.708 4.824 4.120 -0.005 0.000 0.278 112 V C 0.272 176.310 176.094 -0.092 0.000 1.021 112 V CA -0.386 61.883 62.300 -0.052 0.000 0.838 112 V CB 1.185 32.984 31.823 -0.040 0.000 0.999 112 V HN 0.889 nan 8.190 nan 0.000 0.447 113 A N 3.781 126.546 122.820 -0.093 0.000 2.423 113 A HA 1.071 5.388 4.320 -0.005 0.000 0.304 113 A C 0.238 177.756 177.584 -0.111 0.000 1.104 113 A CA 0.086 52.040 52.037 -0.139 0.000 0.757 113 A CB 2.164 21.073 19.000 -0.152 0.000 1.313 113 A HN 1.349 nan 8.150 nan 0.000 0.423 114 G N -0.979 107.741 108.800 -0.133 0.000 2.513 114 G HA2 0.635 4.592 3.960 -0.005 0.000 0.182 114 G HA3 0.635 4.592 3.960 -0.005 0.000 0.182 114 G C -0.226 174.612 174.900 -0.104 0.000 1.190 114 G CA 0.431 45.474 45.100 -0.095 0.000 0.987 114 G HN 2.123 nan 8.290 nan 0.000 0.479 115 G N -0.814 107.938 108.800 -0.079 0.000 2.623 115 G HA2 0.786 4.743 3.960 -0.005 0.000 0.290 115 G HA3 0.786 4.743 3.960 -0.005 0.000 0.290 115 G C -0.746 174.109 174.900 -0.076 0.000 1.437 115 G CA 0.193 45.243 45.100 -0.084 0.000 0.798 115 G HN 1.685 nan 8.290 nan 0.000 0.488 116 M N -0.856 118.697 119.600 -0.078 0.000 2.578 116 M HA 0.943 5.420 4.480 -0.005 0.000 0.276 116 M C -1.818 174.435 176.300 -0.079 0.000 1.245 116 M CA -0.969 54.280 55.300 -0.085 0.000 0.871 116 M CB 2.763 35.310 32.600 -0.089 0.000 1.722 116 M HN 0.511 nan 8.290 nan 0.000 0.473 117 E N 0.566 120.716 120.200 -0.083 0.000 2.451 117 E HA 0.409 4.756 4.350 -0.005 0.000 0.295 117 E C -2.028 174.540 176.600 -0.054 0.000 0.966 117 E CA -0.116 56.243 56.400 -0.068 0.000 0.808 117 E CB 2.362 32.014 29.700 -0.080 0.000 1.242 117 E HN 0.733 nan 8.360 nan 0.000 0.412 118 S N 5.280 120.959 115.700 -0.034 0.000 2.505 118 S HA 0.285 4.752 4.470 -0.005 0.000 0.280 118 S C 0.862 175.483 174.600 0.036 0.000 1.197 118 S CA -0.373 57.825 58.200 -0.003 0.000 1.138 118 S CB 0.046 63.234 63.200 -0.021 0.000 1.010 118 S HN 0.690 nan 8.310 nan 0.000 0.480 119 M N 2.200 121.838 119.600 0.064 0.000 2.159 119 M HA -0.072 4.404 4.480 -0.005 0.000 0.263 119 M C 2.324 178.787 176.300 0.272 0.000 1.063 119 M CA 1.341 56.712 55.300 0.118 0.000 1.110 119 M CB -0.514 32.115 32.600 0.048 0.000 1.374 119 M HN 0.573 nan 8.290 nan 0.000 0.411 120 S N 0.345 116.199 115.700 0.256 0.000 2.374 120 S HA -0.079 4.388 4.470 -0.005 0.000 0.227 120 S C 1.690 176.318 174.600 0.047 0.000 1.037 120 S CA 1.164 59.417 58.200 0.089 0.000 1.024 120 S CB -0.166 63.001 63.200 -0.055 0.000 0.861 120 S HN 0.437 nan 8.310 nan 0.000 0.456 121 M N 0.939 120.569 119.600 0.051 0.000 2.628 121 M HA 0.268 4.745 4.480 -0.005 0.000 0.232 121 M C 0.655 176.986 176.300 0.051 0.000 1.128 121 M CA -0.096 55.227 55.300 0.039 0.000 1.040 121 M CB -1.396 31.220 32.600 0.026 0.000 1.608 121 M HN 0.149 nan 8.290 nan 0.000 0.507 122 A N 3.029 125.888 122.820 0.066 0.000 2.440 122 A HA 0.490 4.807 4.320 -0.005 0.000 0.251 122 A C -2.000 175.606 177.584 0.037 0.000 1.089 122 A CA -0.794 51.267 52.037 0.039 0.000 0.779 122 A CB -0.300 18.716 19.000 0.026 0.000 1.022 122 A HN 0.152 nan 8.150 nan 0.000 0.492 123 P HA 0.438 nan 4.420 nan 0.000 0.304 123 P C -0.974 176.325 177.300 -0.002 0.000 1.310 123 P CA -0.420 62.715 63.100 0.058 0.000 0.796 123 P CB 0.861 32.602 31.700 0.068 0.000 1.297 124 H N -1.617 117.484 119.070 0.051 0.000 2.479 124 H HA 0.539 5.093 4.556 -0.005 0.000 0.335 124 H C -0.053 175.313 175.328 0.062 0.000 1.142 124 H CA 0.125 56.206 56.048 0.055 0.000 1.234 124 H CB 0.783 30.575 29.762 0.049 0.000 1.503 124 H HN 0.650 nan 8.280 nan 0.000 0.510 125 C N 1.344 120.736 119.300 0.154 0.000 3.318 125 C HA 0.978 5.435 4.460 -0.005 0.000 0.322 125 C C -1.142 173.943 174.990 0.159 0.000 1.398 125 C CA -0.584 58.515 59.018 0.135 0.000 1.339 125 C CB 0.761 28.552 27.740 0.086 0.000 1.668 125 C HN 0.996 nan 8.230 nan 0.000 0.462 126 A N 0.293 123.207 122.820 0.157 0.000 2.574 126 A HA 0.688 5.005 4.320 -0.005 0.000 0.297 126 A C -1.225 176.426 177.584 0.112 0.000 1.062 126 A CA -0.225 51.916 52.037 0.173 0.000 0.686 126 A CB 0.846 20.030 19.000 0.307 0.000 1.285 126 A HN 1.341 nan 8.150 nan 0.000 0.403 127 H N 2.999 122.072 119.070 0.006 0.000 2.846 127 H HA 0.473 5.027 4.556 -0.004 0.000 0.278 127 H C -0.795 174.478 175.328 -0.092 0.000 1.117 127 H CA 0.071 56.101 56.048 -0.030 0.000 1.406 127 H CB 0.483 30.232 29.762 -0.022 0.000 1.445 127 H HN 0.504 nan 8.280 nan 0.000 0.469 128 L N 5.123 126.077 121.223 -0.447 0.000 3.122 128 L HA 0.244 4.581 4.340 -0.005 0.000 0.274 128 L C 2.186 178.806 176.870 -0.416 0.000 1.222 128 L CA -0.160 54.418 54.840 -0.437 0.000 1.028 128 L CB 0.261 42.139 42.059 -0.303 0.000 1.386 128 L HN 0.483 nan 8.230 nan 0.000 0.578 129 R N 0.486 120.650 120.500 -0.560 0.000 2.092 129 R HA -0.028 4.309 4.340 -0.005 0.000 0.231 129 R C 2.231 178.388 176.300 -0.238 0.000 1.119 129 R CA 1.393 57.310 56.100 -0.305 0.000 0.970 129 R CB -0.349 29.842 30.300 -0.181 0.000 0.864 129 R HN 0.423 nan 8.270 nan 0.000 0.440 130 G N 0.327 108.950 108.800 -0.296 0.000 2.443 130 G HA2 0.124 4.081 3.960 -0.005 0.000 0.219 130 G HA3 0.124 4.081 3.960 -0.005 0.000 0.219 130 G C 0.481 175.299 174.900 -0.136 0.000 1.131 130 G CA 0.572 45.588 45.100 -0.140 0.000 0.775 130 G HN 0.602 nan 8.290 nan 0.000 0.547 131 G N -1.905 106.781 108.800 -0.189 0.000 2.719 131 G HA2 0.096 4.053 3.960 -0.005 0.000 0.686 131 G HA3 0.096 4.053 3.960 -0.005 0.000 0.686 131 G C -0.835 173.964 174.900 -0.169 0.000 1.201 131 G CA -0.459 44.542 45.100 -0.165 0.000 0.768 131 G HN 0.821 nan 8.290 nan 0.000 0.629 132 V N 4.469 124.269 119.914 -0.190 0.000 2.313 132 V HA 0.287 4.404 4.120 -0.005 0.000 0.278 132 V C 1.518 177.576 176.094 -0.061 0.000 1.017 132 V CA -0.404 61.805 62.300 -0.151 0.000 0.823 132 V CB 1.283 32.956 31.823 -0.249 0.000 1.010 132 V HN 0.865 nan 8.190 nan 0.000 0.443 133 K N 3.852 124.232 120.400 -0.034 0.000 2.059 133 K HA -0.098 4.219 4.320 -0.005 0.000 0.212 133 K C 0.580 177.187 176.600 0.010 0.000 1.050 133 K CA 1.668 57.948 56.287 -0.011 0.000 0.927 133 K CB 0.129 32.626 32.500 -0.005 0.000 0.714 133 K HN 0.661 nan 8.250 nan 0.000 0.447 134 M N -2.134 117.482 119.600 0.027 0.000 2.624 134 M HA 0.346 4.823 4.480 -0.005 0.000 0.286 134 M C -1.391 174.946 176.300 0.062 0.000 1.095 134 M CA 0.511 55.838 55.300 0.045 0.000 0.865 134 M CB 1.860 34.477 32.600 0.029 0.000 1.762 134 M HN 0.440 nan 8.290 nan 0.000 0.527 135 G N 2.575 111.421 108.800 0.075 0.000 2.498 135 G HA2 -0.006 3.951 3.960 -0.005 0.000 0.651 135 G HA3 -0.006 3.951 3.960 -0.005 0.000 0.651 135 G C -1.816 173.158 174.900 0.122 0.000 1.284 135 G CA -0.425 44.722 45.100 0.078 0.000 0.950 135 G HN 0.814 nan 8.290 nan 0.000 0.511 136 D N -0.358 120.096 120.400 0.090 0.000 2.383 136 D HA 0.719 5.356 4.640 -0.005 0.000 0.248 136 D C 0.275 176.673 176.300 0.163 0.000 1.170 136 D CA 0.827 54.861 54.000 0.057 0.000 0.977 136 D CB 1.064 41.859 40.800 -0.008 0.000 1.120 136 D HN 0.770 nan 8.370 nan 0.000 0.481 137 F N -2.300 117.659 119.950 0.016 0.000 2.631 137 F HA 0.498 5.022 4.527 -0.005 0.000 0.308 137 F C -0.760 175.057 175.800 0.029 0.000 1.097 137 F CA -1.229 56.784 58.000 0.022 0.000 0.952 137 F CB 1.083 40.094 39.000 0.018 0.000 1.307 137 F HN -0.097 nan 8.300 nan 0.000 0.450 138 K N 2.925 123.416 120.400 0.151 0.000 2.218 138 K HA 0.433 4.749 4.320 -0.005 0.000 0.276 138 K C -0.648 176.045 176.600 0.154 0.000 1.022 138 K CA -0.751 55.575 56.287 0.065 0.000 0.946 138 K CB 0.944 33.499 32.500 0.092 0.000 1.000 138 K HN 0.560 nan 8.250 nan 0.000 0.468 139 M N 4.420 124.062 119.600 0.069 0.000 2.069 139 M HA 0.258 4.735 4.480 -0.005 0.000 0.349 139 M C -0.592 175.829 176.300 0.201 0.000 1.194 139 M CA -0.722 54.663 55.300 0.142 0.000 1.081 139 M CB 0.416 33.052 32.600 0.060 0.000 1.500 139 M HN 0.386 nan 8.290 nan 0.000 0.438 140 I N 2.438 123.115 120.570 0.179 0.000 2.428 140 I HA 0.146 4.313 4.170 -0.005 0.000 0.289 140 I C 0.578 176.698 176.117 0.004 0.000 1.019 140 I CA -0.470 60.898 61.300 0.113 0.000 1.351 140 I CB 0.632 38.676 38.000 0.074 0.000 1.412 140 I HN 0.473 nan 8.210 nan 0.000 0.513 141 D N 4.801 125.136 120.400 -0.108 0.000 2.338 141 D HA 0.035 4.672 4.640 -0.005 0.000 0.255 141 D C 1.265 177.441 176.300 -0.206 0.000 1.237 141 D CA -0.033 53.708 54.000 -0.432 0.000 0.883 141 D CB 1.152 41.789 40.800 -0.271 0.000 1.087 141 D HN 0.681 nan 8.370 nan 0.000 0.485 142 T N 1.292 115.740 114.554 -0.176 0.000 2.962 142 T HA -0.186 4.161 4.350 -0.005 0.000 0.270 142 T C 1.866 176.520 174.700 -0.076 0.000 1.088 142 T CA 0.647 62.696 62.100 -0.085 0.000 1.127 142 T CB -0.122 68.716 68.868 -0.051 0.000 0.883 142 T HN 0.524 nan 8.240 nan 0.000 0.493 143 M N 0.523 120.072 119.600 -0.084 0.000 2.236 143 M HA 0.034 4.511 4.480 -0.005 0.000 0.266 143 M C 1.806 178.056 176.300 -0.084 0.000 1.070 143 M CA 1.378 56.635 55.300 -0.072 0.000 1.137 143 M CB -0.207 32.363 32.600 -0.050 0.000 1.378 143 M HN 0.122 nan 8.290 nan 0.000 0.426 144 I N 0.780 121.308 120.570 -0.070 0.000 2.163 144 I HA -0.227 3.940 4.170 -0.005 0.000 0.240 144 I C 2.410 178.492 176.117 -0.058 0.000 1.081 144 I CA 1.315 62.587 61.300 -0.047 0.000 1.353 144 I CB -1.441 36.568 38.000 0.015 0.000 1.054 144 I HN 0.307 nan 8.210 nan 0.000 0.407 145 K N 1.559 121.931 120.400 -0.046 0.000 2.002 145 K HA -0.180 4.137 4.320 -0.005 0.000 0.209 145 K C 1.503 178.064 176.600 -0.065 0.000 1.048 145 K CA 1.828 58.087 56.287 -0.045 0.000 0.930 145 K CB -0.356 32.124 32.500 -0.034 0.000 0.714 145 K HN 0.228 nan 8.250 nan 0.000 0.438 146 D N -1.978 118.384 120.400 -0.063 0.000 2.346 146 D HA 0.104 4.741 4.640 -0.005 0.000 0.206 146 D C 1.345 177.605 176.300 -0.067 0.000 1.001 146 D CA 1.050 55.013 54.000 -0.061 0.000 0.871 146 D CB 0.599 41.371 40.800 -0.047 0.000 0.943 146 D HN 0.428 nan 8.370 nan 0.000 0.518 147 G N -0.430 108.321 108.800 -0.082 0.000 2.692 147 G HA2 0.136 4.092 3.960 -0.005 0.000 0.201 147 G HA3 0.136 4.092 3.960 -0.005 0.000 0.201 147 G C 1.171 176.002 174.900 -0.115 0.000 1.063 147 G CA -0.112 44.934 45.100 -0.090 0.000 0.790 147 G HN 0.176 nan 8.290 nan 0.000 0.599 148 L N 1.198 122.325 121.223 -0.159 0.000 2.858 148 L HA 0.321 4.658 4.340 -0.005 0.000 0.251 148 L C 0.101 176.808 176.870 -0.271 0.000 1.149 148 L CA 0.130 54.808 54.840 -0.271 0.000 0.955 148 L CB 1.082 42.867 42.059 -0.457 0.000 1.289 148 L HN -0.072 nan 8.230 nan 0.000 0.542 149 T N -0.824 113.647 114.554 -0.139 0.000 2.888 149 T HA 0.245 4.592 4.350 -0.005 0.000 0.284 149 T C -0.689 173.972 174.700 -0.065 0.000 1.017 149 T CA -0.450 61.610 62.100 -0.066 0.000 1.022 149 T CB 2.404 71.250 68.868 -0.037 0.000 1.013 149 T HN -0.103 nan 8.240 nan 0.000 0.465 150 D N 0.800 121.189 120.400 -0.019 0.000 2.350 150 D HA 0.449 5.086 4.640 -0.005 0.000 0.249 150 D C 0.859 177.009 176.300 -0.249 0.000 1.119 150 D CA -0.242 53.725 54.000 -0.056 0.000 0.886 150 D CB 0.946 41.796 40.800 0.084 0.000 1.195 150 D HN 0.524 nan 8.370 nan 0.000 0.437 151 A N 2.963 125.466 122.820 -0.527 0.000 2.021 151 A HA 0.006 4.323 4.320 -0.005 0.000 0.216 151 A C 1.444 178.491 177.584 -0.894 0.000 1.163 151 A CA 0.606 52.197 52.037 -0.744 0.000 0.676 151 A CB -0.409 17.978 19.000 -1.021 0.000 0.818 151 A HN 0.599 nan 8.150 nan 0.000 0.453 152 F N -2.096 117.735 119.950 -0.198 0.000 2.188 152 F HA 0.082 4.606 4.527 -0.006 0.000 0.289 152 F C 1.890 177.317 175.800 -0.620 0.000 1.082 152 F CA 0.810 58.561 58.000 -0.416 0.000 1.282 152 F CB -0.832 37.867 39.000 -0.502 0.000 1.060 152 F HN 0.205 nan 8.300 nan 0.000 0.493 153 Y N -0.259 119.924 120.300 -0.196 0.000 2.500 153 Y HA 0.342 4.889 4.550 -0.004 0.000 0.270 153 Y C 2.120 177.686 175.900 -0.557 0.000 1.134 153 Y CA 0.266 58.075 58.100 -0.485 0.000 1.293 153 Y CB -0.292 37.567 38.460 -1.001 0.000 1.063 153 Y HN 0.217 nan 8.280 nan 0.000 0.534 154 G N -0.439 108.192 108.800 -0.282 0.000 2.184 154 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.264 154 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.264 154 G C -0.110 174.771 174.900 -0.031 0.000 0.975 154 G CA 0.567 45.581 45.100 -0.144 0.000 0.642 154 G HN 0.412 nan 8.290 nan 0.000 0.536 155 Y N -0.834 119.538 120.300 0.119 0.000 2.602 155 Y HA 0.837 5.384 4.550 -0.004 0.000 0.330 155 Y C 0.597 176.569 175.900 0.120 0.000 1.114 155 Y CA -2.704 55.467 58.100 0.119 0.000 1.182 155 Y CB 0.159 38.682 38.460 0.104 0.000 1.305 155 Y HN 0.259 nan 8.280 nan 0.000 0.502 156 H N 1.472 120.705 119.070 0.272 0.000 2.730 156 H HA 0.108 4.661 4.556 -0.005 0.000 0.376 156 H C 1.082 176.408 175.328 -0.003 0.000 1.299 156 H CA -0.006 56.113 56.048 0.119 0.000 1.447 156 H CB 1.005 30.843 29.762 0.127 0.000 1.493 156 H HN 0.785 nan 8.280 nan 0.000 0.619 157 M N 2.376 122.026 119.600 0.082 0.000 2.149 157 M HA -0.114 4.362 4.480 -0.005 0.000 0.261 157 M C 2.350 178.537 176.300 -0.188 0.000 1.064 157 M CA 1.561 56.924 55.300 0.105 0.000 1.102 157 M CB -1.695 31.012 32.600 0.178 0.000 1.369 157 M HN 0.812 nan 8.290 nan 0.000 0.408 158 G N -0.756 107.788 108.800 -0.426 0.000 2.450 158 G HA2 -0.205 3.751 3.960 -0.005 0.000 0.220 158 G HA3 -0.205 3.751 3.960 -0.005 0.000 0.220 158 G C 1.548 175.817 174.900 -1.052 0.000 1.130 158 G CA 1.561 45.633 45.100 -1.713 0.000 0.760 158 G HN 0.441 nan 8.290 nan 0.000 0.557 159 T N 0.752 114.918 114.554 -0.647 0.000 2.942 159 T HA -0.082 4.265 4.350 -0.005 0.000 0.265 159 T C 2.808 177.169 174.700 -0.565 0.000 1.062 159 T CA 1.818 63.592 62.100 -0.543 0.000 1.139 159 T CB -0.407 68.055 68.868 -0.677 0.000 0.883 159 T HN 0.575 nan 8.240 nan 0.000 0.468 160 T N 1.068 115.366 114.554 -0.426 0.000 2.833 160 T HA -0.003 4.343 4.350 -0.005 0.000 0.269 160 T C 2.235 176.727 174.700 -0.346 0.000 1.054 160 T CA 1.119 63.056 62.100 -0.271 0.000 1.135 160 T CB -0.516 68.300 68.868 -0.087 0.000 0.869 160 T HN 0.297 nan 8.240 nan 0.000 0.466 161 A N 1.848 124.314 122.820 -0.591 0.000 1.902 161 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 161 A C 2.476 179.840 177.584 -0.367 0.000 1.181 161 A CA 1.534 53.196 52.037 -0.625 0.000 0.623 161 A CB -0.595 17.610 19.000 -1.326 0.000 0.818 161 A HN 0.502 nan 8.150 nan 0.000 0.443 162 E N 0.314 120.309 120.200 -0.340 0.000 2.110 162 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 162 E C 1.662 178.166 176.600 -0.160 0.000 0.988 162 E CA 1.135 57.409 56.400 -0.209 0.000 0.804 162 E CB -0.377 29.210 29.700 -0.188 0.000 0.745 162 E HN 0.577 nan 8.360 nan 0.000 0.458 163 N N 0.355 118.942 118.700 -0.189 0.000 2.188 163 N HA -0.101 4.636 4.740 -0.005 0.000 0.184 163 N C 1.961 177.437 175.510 -0.056 0.000 1.018 163 N CA 0.582 53.556 53.050 -0.126 0.000 0.858 163 N CB -0.245 38.151 38.487 -0.150 0.000 0.989 163 N HN 0.001 nan 8.380 nan 0.000 0.426 164 V N 1.255 121.120 119.914 -0.082 0.000 2.407 164 V HA -0.074 4.043 4.120 -0.005 0.000 0.245 164 V C 2.339 178.452 176.094 0.032 0.000 1.041 164 V CA 1.476 63.772 62.300 -0.006 0.000 1.040 164 V CB -0.807 30.948 31.823 -0.113 0.000 0.671 164 V HN 0.250 nan 8.190 nan 0.000 0.455 165 A N 0.255 123.051 122.820 -0.040 0.000 1.865 165 A HA -0.266 4.051 4.320 -0.005 0.000 0.217 165 A C 2.257 179.863 177.584 0.037 0.000 1.191 165 A CA 2.173 54.204 52.037 -0.010 0.000 0.623 165 A CB -0.464 18.510 19.000 -0.043 0.000 0.826 165 A HN 0.550 nan 8.150 nan 0.000 0.444 166 K N -0.874 119.531 120.400 0.009 0.000 1.991 166 K HA -0.245 4.072 4.320 -0.005 0.000 0.212 166 K C 2.418 179.042 176.600 0.040 0.000 1.049 166 K CA 1.738 58.032 56.287 0.012 0.000 0.932 166 K CB -0.329 32.162 32.500 -0.015 0.000 0.717 166 K HN 0.619 nan 8.250 nan 0.000 0.441 167 Q N -0.469 119.366 119.800 0.059 0.000 2.152 167 Q HA -0.193 4.144 4.340 -0.005 0.000 0.206 167 Q C 1.179 177.226 176.000 0.078 0.000 0.985 167 Q CA 1.618 57.456 55.803 0.058 0.000 0.863 167 Q CB 0.012 28.819 28.738 0.115 0.000 0.904 167 Q HN 0.407 nan 8.270 nan 0.000 0.422 168 W N 0.231 121.502 121.300 -0.047 0.000 3.278 168 W HA 0.212 4.868 4.660 -0.007 0.000 0.308 168 W C -0.053 176.445 176.519 -0.034 0.000 1.253 168 W CA -0.091 57.230 57.345 -0.040 0.000 1.759 168 W CB 0.530 29.963 29.460 -0.044 0.000 1.093 168 W HN 0.124 nan 8.180 nan 0.000 0.648 169 Q N 0.281 120.161 119.800 0.134 0.000 2.470 169 Q HA -0.205 4.132 4.340 -0.005 0.000 0.294 169 Q C -0.505 175.543 176.000 0.079 0.000 1.356 169 Q CA 0.563 56.411 55.803 0.076 0.000 0.805 169 Q CB -2.170 26.596 28.738 0.046 0.000 1.157 169 Q HN 0.308 nan 8.270 nan 0.000 0.431 170 L N 1.330 122.599 121.223 0.077 0.000 2.278 170 L HA 0.259 4.595 4.340 -0.005 0.000 0.287 170 L C 1.153 178.042 176.870 0.032 0.000 1.072 170 L CA -0.280 54.590 54.840 0.050 0.000 0.819 170 L CB 0.983 43.054 42.059 0.020 0.000 1.176 170 L HN 0.192 nan 8.230 nan 0.000 0.435 171 S N 2.036 117.757 115.700 0.034 0.000 2.624 171 S HA 0.204 4.670 4.470 -0.005 0.000 0.263 171 S C 1.030 175.648 174.600 0.031 0.000 1.287 171 S CA -0.735 57.483 58.200 0.029 0.000 0.990 171 S CB 1.488 64.707 63.200 0.031 0.000 0.950 171 S HN 0.666 nan 8.310 nan 0.000 0.561 172 R N 1.101 121.618 120.500 0.029 0.000 2.133 172 R HA -0.186 4.151 4.340 -0.005 0.000 0.245 172 R C 1.301 177.627 176.300 0.043 0.000 1.137 172 R CA 2.535 58.655 56.100 0.034 0.000 0.947 172 R CB -1.394 28.923 30.300 0.029 0.000 0.865 172 R HN 0.801 nan 8.270 nan 0.000 0.437 173 D N -0.160 120.264 120.400 0.041 0.000 2.144 173 D HA -0.155 4.482 4.640 -0.005 0.000 0.199 173 D C 1.728 178.064 176.300 0.060 0.000 0.984 173 D CA 1.438 55.466 54.000 0.046 0.000 0.834 173 D CB -0.273 40.549 40.800 0.038 0.000 0.955 173 D HN 0.550 nan 8.370 nan 0.000 0.465 174 E N 0.279 120.514 120.200 0.059 0.000 2.107 174 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 174 E C 1.887 178.551 176.600 0.107 0.000 0.982 174 E CA 0.646 57.092 56.400 0.077 0.000 0.809 174 E CB 0.171 29.907 29.700 0.060 0.000 0.756 174 E HN 0.304 nan 8.360 nan 0.000 0.459 175 Q N 0.199 120.051 119.800 0.087 0.000 2.016 175 Q HA -0.157 4.180 4.340 -0.005 0.000 0.200 175 Q C 1.841 177.932 176.000 0.152 0.000 0.978 175 Q CA 1.564 57.423 55.803 0.094 0.000 0.833 175 Q CB 0.057 28.829 28.738 0.057 0.000 0.895 175 Q HN 0.268 nan 8.270 nan 0.000 0.427 176 D N 0.440 120.906 120.400 0.110 0.000 2.117 176 D HA -0.139 4.497 4.640 -0.005 0.000 0.197 176 D C 1.738 178.100 176.300 0.102 0.000 0.987 176 D CA 1.344 55.404 54.000 0.099 0.000 0.829 176 D CB -0.287 40.553 40.800 0.066 0.000 0.961 176 D HN 0.258 nan 8.370 nan 0.000 0.460 177 A N 0.540 123.421 122.820 0.101 0.000 1.883 177 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 177 A C 2.150 179.793 177.584 0.099 0.000 1.186 177 A CA 1.220 53.306 52.037 0.082 0.000 0.624 177 A CB -1.135 17.912 19.000 0.078 0.000 0.822 177 A HN 0.259 nan 8.150 nan 0.000 0.444 178 F N 1.037 120.999 119.950 0.021 0.000 2.091 178 F HA -0.171 4.353 4.527 -0.005 0.000 0.299 178 F C 2.508 178.319 175.800 0.017 0.000 1.103 178 F CA 1.412 59.425 58.000 0.021 0.000 1.228 178 F CB -0.441 38.574 39.000 0.026 0.000 0.984 178 F HN 0.263 nan 8.300 nan 0.000 0.477 179 A N -0.182 122.768 122.820 0.217 0.000 1.858 179 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 179 A C 2.262 179.842 177.584 -0.006 0.000 1.190 179 A CA 2.202 54.318 52.037 0.130 0.000 0.617 179 A CB -1.384 17.704 19.000 0.147 0.000 0.827 179 A HN 0.264 nan 8.150 nan 0.000 0.443 180 V N -0.150 119.762 119.914 -0.004 0.000 2.427 180 V HA -0.166 3.950 4.120 -0.005 0.000 0.248 180 V C 2.978 179.028 176.094 -0.073 0.000 1.051 180 V CA 1.668 63.950 62.300 -0.030 0.000 1.048 180 V CB -1.271 30.546 31.823 -0.010 0.000 0.666 180 V HN 0.603 nan 8.190 nan 0.000 0.456 181 A N -0.646 122.107 122.820 -0.112 0.000 1.972 181 A HA -0.218 4.099 4.320 -0.005 0.000 0.219 181 A C 2.535 179.998 177.584 -0.201 0.000 1.169 181 A CA 2.130 54.075 52.037 -0.155 0.000 0.635 181 A CB -0.652 18.227 19.000 -0.201 0.000 0.810 181 A HN 0.451 nan 8.150 nan 0.000 0.446 182 S N -0.993 114.550 115.700 -0.262 0.000 2.345 182 S HA -0.170 4.296 4.470 -0.005 0.000 0.220 182 S C 2.267 176.802 174.600 -0.108 0.000 1.031 182 S CA 1.463 59.531 58.200 -0.219 0.000 0.996 182 S CB -0.323 62.766 63.200 -0.186 0.000 0.882 182 S HN 0.619 nan 8.310 nan 0.000 0.445 183 Q N 1.162 120.909 119.800 -0.087 0.000 2.030 183 Q HA -0.111 4.226 4.340 -0.005 0.000 0.204 183 Q C 1.929 177.889 176.000 -0.067 0.000 0.986 183 Q CA 1.684 57.446 55.803 -0.068 0.000 0.843 183 Q CB -0.958 27.741 28.738 -0.064 0.000 0.904 183 Q HN 0.681 nan 8.270 nan 0.000 0.420 184 N N 0.487 119.142 118.700 -0.074 0.000 2.166 184 N HA -0.123 4.613 4.740 -0.005 0.000 0.186 184 N C 1.681 177.145 175.510 -0.078 0.000 1.019 184 N CA 0.811 53.816 53.050 -0.076 0.000 0.856 184 N CB 0.020 38.466 38.487 -0.068 0.000 0.993 184 N HN 0.224 nan 8.380 nan 0.000 0.426 185 K N 0.600 120.954 120.400 -0.077 0.000 2.155 185 K HA 0.057 4.374 4.320 -0.005 0.000 0.203 185 K C 1.997 178.574 176.600 -0.040 0.000 1.052 185 K CA 0.912 57.157 56.287 -0.071 0.000 0.948 185 K CB 0.057 32.511 32.500 -0.077 0.000 0.728 185 K HN 0.137 nan 8.250 nan 0.000 0.448 186 A N 1.599 124.423 122.820 0.007 0.000 1.970 186 A HA -0.148 4.169 4.320 -0.005 0.000 0.216 186 A C 2.068 179.698 177.584 0.077 0.000 1.170 186 A CA 1.120 53.238 52.037 0.136 0.000 0.645 186 A CB -0.229 18.855 19.000 0.138 0.000 0.816 186 A HN 0.368 nan 8.150 nan 0.000 0.447 187 E N 0.181 120.348 120.200 -0.055 0.000 2.072 187 E HA -0.077 4.269 4.350 -0.005 0.000 0.191 187 E C 2.080 178.585 176.600 -0.158 0.000 0.985 187 E CA 0.974 57.262 56.400 -0.187 0.000 0.801 187 E CB -0.257 29.271 29.700 -0.288 0.000 0.750 187 E HN 0.483 nan 8.360 nan 0.000 0.452 188 A N 1.234 123.979 122.820 -0.125 0.000 1.902 188 A HA -0.094 4.223 4.320 -0.005 0.000 0.217 188 A C 2.387 179.881 177.584 -0.151 0.000 1.181 188 A CA 1.826 53.790 52.037 -0.122 0.000 0.623 188 A CB -0.750 18.188 19.000 -0.103 0.000 0.818 188 A HN 0.424 nan 8.150 nan 0.000 0.443 189 A N -0.985 121.719 122.820 -0.193 0.000 1.968 189 A HA -0.143 4.174 4.320 -0.005 0.000 0.217 189 A C 2.167 179.490 177.584 -0.434 0.000 1.169 189 A CA 1.639 53.450 52.037 -0.377 0.000 0.638 189 A CB -0.483 18.177 19.000 -0.567 0.000 0.812 189 A HN 0.671 nan 8.150 nan 0.000 0.446 190 Q N -0.082 119.600 119.800 -0.198 0.000 2.046 190 Q HA -0.186 4.151 4.340 -0.005 0.000 0.200 190 Q C 1.944 177.922 176.000 -0.036 0.000 0.975 190 Q CA 1.852 57.661 55.803 0.009 0.000 0.836 190 Q CB -0.133 28.724 28.738 0.199 0.000 0.896 190 Q HN 0.644 nan 8.270 nan 0.000 0.428 191 K N 0.110 120.468 120.400 -0.071 0.000 2.097 191 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 191 K C 1.371 177.931 176.600 -0.066 0.000 1.049 191 K CA 1.334 57.588 56.287 -0.056 0.000 0.933 191 K CB 0.107 32.563 32.500 -0.073 0.000 0.717 191 K HN 0.224 nan 8.250 nan 0.000 0.442 192 D N -0.811 119.527 120.400 -0.103 0.000 2.363 192 D HA 0.010 4.647 4.640 -0.005 0.000 0.226 192 D C 0.981 177.222 176.300 -0.099 0.000 1.020 192 D CA 0.878 54.820 54.000 -0.096 0.000 0.892 192 D CB 0.562 41.293 40.800 -0.116 0.000 0.900 192 D HN 0.441 nan 8.370 nan 0.000 0.531 193 G N 0.864 109.600 108.800 -0.108 0.000 2.175 193 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.244 193 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.244 193 G C 1.246 176.060 174.900 -0.143 0.000 0.982 193 G CA 0.013 45.062 45.100 -0.085 0.000 0.641 193 G HN 0.322 nan 8.290 nan 0.000 0.527 194 R N -0.736 119.601 120.500 -0.273 0.000 2.285 194 R HA 0.099 4.435 4.340 -0.005 0.000 0.213 194 R C 1.592 177.708 176.300 -0.307 0.000 1.068 194 R CA 1.151 57.068 56.100 -0.305 0.000 1.004 194 R CB -0.284 29.777 30.300 -0.399 0.000 0.873 194 R HN 0.469 nan 8.270 nan 0.000 0.467 195 F N 0.656 120.580 119.950 -0.044 0.000 2.743 195 F HA 0.082 4.606 4.527 -0.005 0.000 0.297 195 F C 2.230 177.971 175.800 -0.099 0.000 1.131 195 F CA 0.183 58.147 58.000 -0.060 0.000 1.426 195 F CB -0.172 38.809 39.000 -0.033 0.000 1.116 195 F HN -0.160 nan 8.300 nan 0.000 0.583 196 K N 0.768 121.191 120.400 0.038 0.000 2.209 196 K HA -0.167 4.150 4.320 -0.005 0.000 0.204 196 K C 1.080 177.612 176.600 -0.114 0.000 1.048 196 K CA 1.604 57.880 56.287 -0.018 0.000 0.940 196 K CB -0.146 32.346 32.500 -0.013 0.000 0.729 196 K HN 0.160 nan 8.250 nan 0.000 0.451 197 D N 0.956 121.234 120.400 -0.204 0.000 2.097 197 D HA -0.202 4.435 4.640 -0.005 0.000 0.197 197 D C 1.867 177.703 176.300 -0.773 0.000 0.984 197 D CA 1.513 55.288 54.000 -0.376 0.000 0.826 197 D CB -0.156 40.430 40.800 -0.356 0.000 0.973 197 D HN 0.591 nan 8.370 nan 0.000 0.460 198 E N 0.611 120.216 120.200 -0.991 0.000 2.152 198 E HA -0.094 4.253 4.350 -0.005 0.000 0.192 198 E C 0.766 177.202 176.600 -0.273 0.000 0.983 198 E CA 0.311 56.192 56.400 -0.866 0.000 0.818 198 E CB -0.007 29.391 29.700 -0.503 0.000 0.758 198 E HN 0.193 nan 8.360 nan 0.000 0.467 199 I N 2.349 122.829 120.570 -0.150 0.000 2.441 199 I HA 0.084 4.250 4.170 -0.005 0.000 0.287 199 I C -0.265 175.838 176.117 -0.022 0.000 1.049 199 I CA -0.539 60.739 61.300 -0.036 0.000 1.381 199 I CB 1.693 39.703 38.000 0.015 0.000 1.409 199 I HN 0.012 nan 8.210 nan 0.000 0.523 200 V N 8.921 128.848 119.914 0.021 0.000 2.483 200 V HA 0.532 4.649 4.120 -0.005 0.000 0.295 200 V C -2.270 173.874 176.094 0.084 0.000 1.035 200 V CA -2.125 60.197 62.300 0.037 0.000 0.896 200 V CB 1.942 33.791 31.823 0.043 0.000 0.986 200 V HN 0.511 nan 8.190 nan 0.000 0.447 201 P HA 0.205 nan 4.420 nan 0.000 0.271 201 P C -1.260 176.133 177.300 0.155 0.000 1.216 201 P CA 0.182 63.348 63.100 0.110 0.000 0.776 201 P CB 0.247 31.981 31.700 0.058 0.000 0.881 202 F N 3.545 123.534 119.950 0.065 0.000 2.436 202 F HA 0.479 5.003 4.527 -0.005 0.000 0.340 202 F C -0.264 175.565 175.800 0.049 0.000 1.113 202 F CA -1.027 56.987 58.000 0.024 0.000 1.022 202 F CB 0.695 39.676 39.000 -0.030 0.000 1.128 202 F HN 0.133 nan 8.300 nan 0.000 0.466 203 I N 6.808 126.835 120.570 -0.905 0.000 2.315 203 I HA 0.230 4.397 4.170 -0.005 0.000 0.291 203 I C -0.755 174.962 176.117 -0.667 0.000 1.006 203 I CA -0.892 60.072 61.300 -0.560 0.000 1.265 203 I CB 1.347 39.120 38.000 -0.378 0.000 1.387 203 I HN 0.221 nan 8.210 nan 0.000 0.475 204 V N 7.692 127.508 119.914 -0.162 0.000 2.339 204 V HA 0.126 4.243 4.120 -0.005 0.000 0.261 204 V C 0.518 176.607 176.094 -0.009 0.000 1.058 204 V CA -0.859 61.474 62.300 0.056 0.000 0.897 204 V CB 0.393 32.380 31.823 0.273 0.000 1.052 204 V HN 0.579 nan 8.190 nan 0.000 0.480 205 K N 4.178 124.550 120.400 -0.046 0.000 2.453 205 K HA 0.178 4.495 4.320 -0.005 0.000 0.280 205 K C 0.661 177.260 176.600 -0.001 0.000 1.045 205 K CA 0.187 56.451 56.287 -0.038 0.000 1.059 205 K CB 0.953 33.427 32.500 -0.043 0.000 0.901 205 K HN 0.777 nan 8.250 nan 0.000 0.475 206 G N 2.031 110.827 108.800 -0.008 0.000 2.642 206 G HA2 0.301 4.257 3.960 -0.005 0.000 0.291 206 G HA3 0.301 4.257 3.960 -0.005 0.000 0.291 206 G C 0.697 175.595 174.900 -0.002 0.000 1.345 206 G CA -0.466 44.635 45.100 0.002 0.000 1.043 206 G HN 0.571 nan 8.290 nan 0.000 0.528 207 R N -1.040 119.460 120.500 0.000 0.000 2.302 207 R HA 0.228 4.565 4.340 -0.005 0.000 0.187 207 R C 0.467 176.766 176.300 -0.002 0.000 0.904 207 R CA 0.129 56.228 56.100 -0.001 0.000 1.105 207 R CB 0.441 30.742 30.300 0.002 0.000 1.239 207 R HN 0.339 nan 8.270 nan 0.000 0.620 208 K N 1.593 121.992 120.400 -0.001 0.000 3.147 208 K HA 0.347 4.664 4.320 -0.005 0.000 0.214 208 K C -0.622 175.977 176.600 -0.002 0.000 1.221 208 K CA 0.213 56.499 56.287 -0.002 0.000 1.117 208 K CB 1.205 33.704 32.500 -0.001 0.000 1.278 208 K HN 0.508 nan 8.250 nan 0.000 0.479 209 G N 1.611 110.408 108.800 -0.004 0.000 2.931 209 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.675 209 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.675 209 G C -1.538 173.358 174.900 -0.006 0.000 1.339 209 G CA -1.113 43.984 45.100 -0.005 0.000 0.866 209 G HN 0.164 nan 8.290 nan 0.000 0.616 210 D N 0.598 120.990 120.400 -0.013 0.000 2.210 210 D HA 0.663 5.300 4.640 -0.005 0.000 0.249 210 D C 0.698 176.991 176.300 -0.012 0.000 1.062 210 D CA 0.084 54.071 54.000 -0.022 0.000 0.891 210 D CB 1.440 42.216 40.800 -0.040 0.000 1.186 210 D HN 0.453 nan 8.370 nan 0.000 0.432 211 I N 1.321 121.890 120.570 -0.002 0.000 2.465 211 I HA 0.194 4.361 4.170 -0.005 0.000 0.291 211 I C -0.071 176.060 176.117 0.024 0.000 1.014 211 I CA -0.586 60.724 61.300 0.018 0.000 1.093 211 I CB 2.103 40.127 38.000 0.040 0.000 1.267 211 I HN 0.072 nan 8.210 nan 0.000 0.431 212 T N 5.524 120.092 114.554 0.023 0.000 2.767 212 T HA 0.404 4.751 4.350 -0.005 0.000 0.288 212 T C -0.169 174.582 174.700 0.085 0.000 0.963 212 T CA -0.374 61.747 62.100 0.035 0.000 1.019 212 T CB 1.429 70.305 68.868 0.013 0.000 0.923 212 T HN 0.201 nan 8.240 nan 0.000 0.468 213 V N 4.589 124.604 119.914 0.167 0.000 2.357 213 V HA 0.382 4.499 4.120 -0.005 0.000 0.284 213 V C 0.123 176.326 176.094 0.181 0.000 1.018 213 V CA -0.718 61.689 62.300 0.179 0.000 0.841 213 V CB 1.418 33.420 31.823 0.297 0.000 0.991 213 V HN 1.029 nan 8.190 nan 0.000 0.437 214 D N 2.815 123.277 120.400 0.102 0.000 2.594 214 D HA 0.373 5.009 4.640 -0.005 0.000 0.256 214 D C -0.026 176.317 176.300 0.071 0.000 1.393 214 D CA 0.145 54.201 54.000 0.094 0.000 0.797 214 D CB 1.010 41.853 40.800 0.072 0.000 1.110 214 D HN 0.543 nan 8.370 nan 0.000 0.495 215 A N 0.109 122.960 122.820 0.051 0.000 2.393 215 A HA 0.482 4.799 4.320 -0.005 0.000 0.306 215 A C -0.884 176.700 177.584 0.001 0.000 1.050 215 A CA -0.750 51.313 52.037 0.043 0.000 0.724 215 A CB 1.209 20.240 19.000 0.052 0.000 1.248 215 A HN -0.031 nan 8.150 nan 0.000 0.424 216 D N 2.436 122.830 120.400 -0.010 0.000 2.359 216 D HA 0.043 4.680 4.640 -0.005 0.000 0.273 216 D C 1.237 177.538 176.300 0.003 0.000 1.362 216 D CA 0.501 54.473 54.000 -0.048 0.000 1.010 216 D CB 0.678 41.384 40.800 -0.156 0.000 1.090 216 D HN 0.755 nan 8.370 nan 0.000 0.521 217 E N 1.620 121.807 120.200 -0.021 0.000 2.435 217 E HA -0.194 4.153 4.350 -0.005 0.000 0.195 217 E C 1.182 177.830 176.600 0.080 0.000 1.029 217 E CA 0.241 56.640 56.400 -0.000 0.000 0.865 217 E CB -0.074 29.593 29.700 -0.056 0.000 0.833 217 E HN 0.409 nan 8.360 nan 0.000 0.510 218 Y N 2.040 122.315 120.300 -0.042 0.000 2.420 218 Y HA 0.181 4.728 4.550 -0.005 0.000 0.292 218 Y C 0.686 176.595 175.900 0.015 0.000 1.119 218 Y CA -0.742 57.349 58.100 -0.014 0.000 1.229 218 Y CB 0.117 38.567 38.460 -0.016 0.000 1.026 218 Y HN -0.121 nan 8.280 nan 0.000 0.554 219 I N 3.500 124.059 120.570 -0.019 0.000 2.821 219 I HA -0.148 4.019 4.170 -0.005 0.000 0.294 219 I C 0.258 176.391 176.117 0.027 0.000 1.210 219 I CA 0.716 62.000 61.300 -0.026 0.000 1.430 219 I CB 0.173 38.224 38.000 0.085 0.000 1.356 219 I HN 0.019 nan 8.210 nan 0.000 0.563 220 R N 5.488 125.964 120.500 -0.039 0.000 2.297 220 R HA 0.355 4.692 4.340 -0.005 0.000 0.308 220 R C -0.745 175.674 176.300 0.199 0.000 1.029 220 R CA -0.901 55.222 56.100 0.040 0.000 0.929 220 R CB 0.693 30.959 30.300 -0.056 0.000 1.046 220 R HN 0.452 nan 8.270 nan 0.000 0.461 221 H N 0.384 119.424 119.070 -0.050 0.000 2.562 221 H HA 0.219 4.771 4.556 -0.005 0.000 0.314 221 H C 1.232 176.541 175.328 -0.031 0.000 1.079 221 H CA -0.041 55.988 56.048 -0.032 0.000 1.349 221 H CB 1.305 31.054 29.762 -0.021 0.000 1.432 221 H HN 0.949 nan 8.280 nan 0.000 0.479 222 G N 1.903 110.737 108.800 0.057 0.000 2.225 222 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.264 222 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.264 222 G C 0.394 175.300 174.900 0.009 0.000 1.060 222 G CA 0.001 45.115 45.100 0.023 0.000 0.833 222 G HN 0.925 nan 8.290 nan 0.000 0.498 223 A N 0.480 123.299 122.820 -0.003 0.000 2.524 223 A HA 0.639 4.956 4.320 -0.005 0.000 0.250 223 A C 1.044 178.621 177.584 -0.011 0.000 1.078 223 A CA 1.193 53.223 52.037 -0.011 0.000 0.761 223 A CB 0.187 19.172 19.000 -0.025 0.000 1.012 223 A HN 1.919 nan 8.150 nan 0.000 0.500 224 T N 1.183 115.733 114.554 -0.005 0.000 2.902 224 T HA 0.437 4.784 4.350 -0.005 0.000 0.283 224 T C 1.070 175.770 174.700 0.002 0.000 1.009 224 T CA -0.326 61.773 62.100 -0.002 0.000 1.051 224 T CB 1.104 69.972 68.868 0.000 0.000 0.999 224 T HN 0.711 nan 8.240 nan 0.000 0.474 225 L N 1.329 122.554 121.223 0.003 0.000 1.970 225 L HA -0.074 4.263 4.340 -0.005 0.000 0.212 225 L C 1.934 178.810 176.870 0.011 0.000 1.071 225 L CA 2.074 56.920 54.840 0.010 0.000 0.751 225 L CB -0.649 41.417 42.059 0.011 0.000 0.889 225 L HN 0.701 nan 8.230 nan 0.000 0.432 226 D N 0.214 120.619 120.400 0.008 0.000 2.127 226 D HA -0.256 4.381 4.640 -0.005 0.000 0.190 226 D C 2.431 178.736 176.300 0.008 0.000 1.000 226 D CA 2.043 56.048 54.000 0.008 0.000 0.839 226 D CB -0.579 40.225 40.800 0.006 0.000 0.955 226 D HN 0.611 nan 8.370 nan 0.000 0.446 227 S N -0.262 115.441 115.700 0.006 0.000 2.399 227 S HA -0.159 4.308 4.470 -0.005 0.000 0.231 227 S C 1.939 176.544 174.600 0.010 0.000 1.022 227 S CA 0.926 59.130 58.200 0.006 0.000 0.983 227 S CB -0.180 63.022 63.200 0.003 0.000 0.803 227 S HN -0.009 nan 8.310 nan 0.000 0.480 228 M N 2.351 121.958 119.600 0.013 0.000 2.086 228 M HA 0.163 4.640 4.480 -0.005 0.000 0.261 228 M C 2.677 178.991 176.300 0.023 0.000 1.067 228 M CA 1.465 56.778 55.300 0.021 0.000 1.116 228 M CB -2.080 30.537 32.600 0.028 0.000 1.348 228 M HN 0.538 nan 8.290 nan 0.000 0.407 229 A N -0.785 122.047 122.820 0.021 0.000 2.024 229 A HA -0.176 4.140 4.320 -0.005 0.000 0.220 229 A C 2.252 179.845 177.584 0.015 0.000 1.164 229 A CA 1.486 53.534 52.037 0.020 0.000 0.643 229 A CB -0.603 18.408 19.000 0.017 0.000 0.806 229 A HN 0.389 nan 8.150 nan 0.000 0.451 230 K N -0.483 119.924 120.400 0.011 0.000 2.459 230 K HA 0.157 4.474 4.320 -0.005 0.000 0.193 230 K C 0.115 176.719 176.600 0.006 0.000 1.030 230 K CA -0.068 56.224 56.287 0.007 0.000 1.026 230 K CB -0.315 32.189 32.500 0.006 0.000 0.809 230 K HN 0.505 nan 8.250 nan 0.000 0.504 231 L N 1.605 122.833 121.223 0.009 0.000 2.452 231 L HA 0.104 4.441 4.340 -0.005 0.000 0.267 231 L C 0.458 177.328 176.870 -0.001 0.000 1.188 231 L CA -0.130 54.713 54.840 0.005 0.000 0.821 231 L CB 0.398 42.464 42.059 0.012 0.000 1.102 231 L HN -0.082 nan 8.230 nan 0.000 0.470 232 R N 1.715 122.207 120.500 -0.014 0.000 2.486 232 R HA 0.350 4.687 4.340 -0.005 0.000 0.286 232 R C -2.354 173.923 176.300 -0.038 0.000 0.999 232 R CA -1.596 54.490 56.100 -0.023 0.000 0.993 232 R CB 0.547 30.828 30.300 -0.032 0.000 1.084 232 R HN 0.311 nan 8.270 nan 0.000 0.487 233 P HA -0.059 nan 4.420 nan 0.000 0.262 233 P C -0.512 176.712 177.300 -0.128 0.000 1.182 233 P CA 0.429 63.504 63.100 -0.042 0.000 0.761 233 P CB 0.983 32.672 31.700 -0.018 0.000 0.795 234 A N 2.097 124.767 122.820 -0.250 0.000 2.115 234 A HA 0.105 4.422 4.320 -0.005 0.000 0.211 234 A C 1.088 178.201 177.584 -0.785 0.000 1.169 234 A CA 0.855 52.553 52.037 -0.565 0.000 0.787 234 A CB -0.630 17.907 19.000 -0.772 0.000 0.858 234 A HN 0.467 nan 8.150 nan 0.000 0.474 235 F N -0.449 119.451 119.950 -0.083 0.000 2.557 235 F HA 0.227 4.751 4.527 -0.004 0.000 0.278 235 F C 0.495 176.246 175.800 -0.081 0.000 1.051 235 F CA -0.111 57.824 58.000 -0.108 0.000 1.357 235 F CB 0.377 39.282 39.000 -0.159 0.000 1.104 235 F HN 0.084 nan 8.300 nan 0.000 0.654 236 D N 0.723 121.175 120.400 0.087 0.000 2.454 236 D HA 0.143 4.780 4.640 -0.005 0.000 0.225 236 D C 0.961 177.259 176.300 -0.002 0.000 1.081 236 D CA -0.070 53.945 54.000 0.026 0.000 0.864 236 D CB 1.236 42.039 40.800 0.004 0.000 1.040 236 D HN -0.250 nan 8.370 nan 0.000 0.517 237 K N 2.183 122.577 120.400 -0.010 0.000 2.207 237 K HA -0.219 4.098 4.320 -0.005 0.000 0.208 237 K C 0.759 177.352 176.600 -0.012 0.000 1.046 237 K CA 1.378 57.654 56.287 -0.018 0.000 0.929 237 K CB -0.098 32.394 32.500 -0.013 0.000 0.720 237 K HN 0.741 nan 8.250 nan 0.000 0.463 238 E N -1.561 118.635 120.200 -0.007 0.000 3.388 238 E HA 0.331 4.677 4.350 -0.005 0.000 0.214 238 E C 0.602 177.199 176.600 -0.004 0.000 1.040 238 E CA -0.352 56.045 56.400 -0.005 0.000 1.327 238 E CB 0.430 30.128 29.700 -0.003 0.000 1.243 238 E HN 0.096 nan 8.360 nan 0.000 0.444 239 G N 0.134 108.933 108.800 -0.002 0.000 3.182 239 G HA2 0.206 4.162 3.960 -0.005 0.000 0.167 239 G HA3 0.206 4.162 3.960 -0.005 0.000 0.167 239 G C 0.486 175.390 174.900 0.007 0.000 1.537 239 G CA 0.272 45.372 45.100 -0.000 0.000 1.046 239 G HN 0.159 nan 8.290 nan 0.000 0.580 240 T N -1.168 113.396 114.554 0.016 0.000 3.191 240 T HA 0.237 4.584 4.350 -0.005 0.000 0.285 240 T C -0.238 174.493 174.700 0.051 0.000 0.887 240 T CA -0.145 61.971 62.100 0.026 0.000 0.881 240 T CB 0.381 69.255 68.868 0.010 0.000 1.217 240 T HN 0.169 nan 8.240 nan 0.000 0.591 241 V N 3.620 123.582 119.914 0.080 0.000 2.439 241 V HA 0.660 4.776 4.120 -0.005 0.000 0.282 241 V C 0.628 176.829 176.094 0.180 0.000 1.039 241 V CA -0.402 61.995 62.300 0.162 0.000 0.913 241 V CB 1.240 33.182 31.823 0.198 0.000 0.983 241 V HN 0.554 nan 8.190 nan 0.000 0.460 242 T N 1.305 115.960 114.554 0.169 0.000 2.693 242 T HA 0.677 5.024 4.350 -0.005 0.000 0.278 242 T C 1.044 175.819 174.700 0.126 0.000 0.994 242 T CA -0.033 62.116 62.100 0.081 0.000 1.033 242 T CB 1.753 70.654 68.868 0.056 0.000 1.342 242 T HN 0.596 nan 8.240 nan 0.000 0.538 243 A N -0.131 122.726 122.820 0.061 0.000 2.015 243 A HA 0.286 4.603 4.320 -0.005 0.000 0.219 243 A C 2.221 179.873 177.584 0.113 0.000 1.163 243 A CA 1.677 53.769 52.037 0.091 0.000 0.646 243 A CB -1.577 17.447 19.000 0.040 0.000 0.806 243 A HN 1.041 nan 8.150 nan 0.000 0.448 244 G N 1.194 110.048 108.800 0.089 0.000 2.414 244 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.215 244 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.215 244 G C 1.126 176.085 174.900 0.098 0.000 1.188 244 G CA 1.083 46.228 45.100 0.074 0.000 0.783 244 G HN 0.766 nan 8.290 nan 0.000 0.537 245 N N 0.589 119.368 118.700 0.130 0.000 2.314 245 N HA 0.447 5.184 4.740 -0.005 0.000 0.200 245 N C 0.292 175.921 175.510 0.198 0.000 1.135 245 N CA 0.403 53.551 53.050 0.164 0.000 0.835 245 N CB 0.308 38.890 38.487 0.157 0.000 0.989 245 N HN 0.366 nan 8.380 nan 0.000 0.478 246 A N -0.882 122.050 122.820 0.187 0.000 2.330 246 A HA 0.692 5.009 4.320 -0.005 0.000 0.329 246 A C 0.228 177.810 177.584 -0.004 0.000 1.135 246 A CA -0.698 51.392 52.037 0.089 0.000 0.817 246 A CB 1.181 20.311 19.000 0.216 0.000 1.269 246 A HN 0.205 nan 8.150 nan 0.000 0.469 247 S N -0.642 114.944 115.700 -0.190 0.000 2.625 247 S HA 0.600 5.067 4.470 -0.005 0.000 0.258 247 S C 0.783 175.400 174.600 0.027 0.000 1.256 247 S CA 0.340 58.510 58.200 -0.051 0.000 0.983 247 S CB 0.466 63.558 63.200 -0.179 0.000 1.032 247 S HN 1.385 nan 8.310 nan 0.000 0.572 248 G N -0.665 108.131 108.800 -0.007 0.000 3.122 248 G HA2 0.610 4.566 3.960 -0.005 0.000 0.180 248 G HA3 0.610 4.566 3.960 -0.005 0.000 0.180 248 G C -1.544 173.242 174.900 -0.190 0.000 1.279 248 G CA -0.833 44.182 45.100 -0.140 0.000 0.987 248 G HN 0.680 nan 8.290 nan 0.000 0.589 249 L N 0.884 121.928 121.223 -0.299 0.000 2.305 249 L HA 0.528 4.865 4.340 -0.005 0.000 0.284 249 L C -0.652 176.080 176.870 -0.230 0.000 1.013 249 L CA -0.603 54.034 54.840 -0.337 0.000 0.819 249 L CB 1.548 43.142 42.059 -0.775 0.000 1.227 249 L HN 0.456 nan 8.230 nan 0.000 0.417 250 N N 0.999 119.619 118.700 -0.134 0.000 2.972 250 N HA 0.569 5.305 4.740 -0.005 0.000 0.262 250 N C -1.844 173.669 175.510 0.004 0.000 1.478 250 N CA -0.935 52.076 53.050 -0.066 0.000 0.841 250 N CB 1.669 40.074 38.487 -0.138 0.000 1.512 250 N HN 0.381 nan 8.380 nan 0.000 0.548 251 D N -0.620 119.806 120.400 0.043 0.000 2.757 251 D HA 0.714 5.351 4.640 -0.005 0.000 0.249 251 D C -0.444 175.937 176.300 0.136 0.000 1.168 251 D CA -0.231 53.826 54.000 0.096 0.000 0.870 251 D CB 1.717 42.647 40.800 0.215 0.000 1.411 251 D HN 0.642 nan 8.370 nan 0.000 0.525 252 G N -0.372 108.448 108.800 0.033 0.000 2.488 252 G HA2 0.759 4.715 3.960 -0.005 0.000 0.301 252 G HA3 0.759 4.715 3.960 -0.005 0.000 0.301 252 G C -1.829 173.012 174.900 -0.098 0.000 1.339 252 G CA -0.367 44.733 45.100 0.000 0.000 0.803 252 G HN 0.593 nan 8.290 nan 0.000 0.482 253 A N -1.519 121.235 122.820 -0.110 0.000 2.594 253 A HA 1.129 5.446 4.320 -0.005 0.000 0.291 253 A C -0.523 177.026 177.584 -0.058 0.000 1.105 253 A CA 0.133 52.108 52.037 -0.104 0.000 0.694 253 A CB 1.559 20.475 19.000 -0.139 0.000 1.291 253 A HN 2.624 nan 8.150 nan 0.000 0.410 254 A N -0.621 122.173 122.820 -0.043 0.000 2.583 254 A HA 0.974 5.290 4.320 -0.005 0.000 0.298 254 A C -0.563 177.012 177.584 -0.015 0.000 1.055 254 A CA 0.318 52.349 52.037 -0.011 0.000 0.714 254 A CB 0.490 19.493 19.000 0.005 0.000 1.277 254 A HN 2.759 nan 8.150 nan 0.000 0.406 255 A N -0.054 122.770 122.820 0.006 0.000 2.515 255 A HA 1.109 5.425 4.320 -0.005 0.000 0.299 255 A C -0.580 177.014 177.584 0.018 0.000 1.179 255 A CA -0.037 51.997 52.037 -0.004 0.000 0.656 255 A CB 0.584 19.569 19.000 -0.024 0.000 1.306 255 A HN 2.736 nan 8.150 nan 0.000 0.459 256 A N -0.593 122.224 122.820 -0.006 0.000 2.515 256 A HA 0.728 5.045 4.320 -0.005 0.000 0.298 256 A C -1.595 175.980 177.584 -0.015 0.000 1.059 256 A CA -0.313 51.722 52.037 -0.003 0.000 0.698 256 A CB 1.289 20.280 19.000 -0.015 0.000 1.289 256 A HN 1.817 nan 8.150 nan 0.000 0.404 257 L N 2.765 123.983 121.223 -0.008 0.000 2.296 257 L HA 0.643 4.980 4.340 -0.005 0.000 0.286 257 L C -1.318 175.544 176.870 -0.014 0.000 1.023 257 L CA -0.668 54.166 54.840 -0.010 0.000 0.812 257 L CB 0.899 42.958 42.059 0.001 0.000 1.223 257 L HN 0.594 nan 8.230 nan 0.000 0.421 258 L N 5.927 127.139 121.223 -0.018 0.000 2.322 258 L HA 0.701 5.037 4.340 -0.005 0.000 0.269 258 L C -0.060 176.805 176.870 -0.008 0.000 1.012 258 L CA -0.543 54.287 54.840 -0.016 0.000 0.815 258 L CB 1.582 43.627 42.059 -0.024 0.000 1.295 258 L HN 0.850 nan 8.230 nan 0.000 0.438 259 M N -0.428 119.169 119.600 -0.005 0.000 2.895 259 M HA 0.453 4.930 4.480 -0.005 0.000 0.271 259 M C -0.489 175.813 176.300 0.003 0.000 1.174 259 M CA -0.743 54.557 55.300 0.001 0.000 0.816 259 M CB 1.994 34.596 32.600 0.002 0.000 1.647 259 M HN 0.436 nan 8.290 nan 0.000 0.506 260 S N -0.395 115.309 115.700 0.007 0.000 2.579 260 S HA 0.140 4.607 4.470 -0.005 0.000 0.275 260 S C 0.673 175.279 174.600 0.009 0.000 1.345 260 S CA 0.381 58.587 58.200 0.009 0.000 1.031 260 S CB 1.282 64.488 63.200 0.011 0.000 0.892 260 S HN 0.976 nan 8.310 nan 0.000 0.529 261 E N 2.001 122.207 120.200 0.011 0.000 2.160 261 E HA -0.203 4.144 4.350 -0.005 0.000 0.195 261 E C 2.009 178.616 176.600 0.011 0.000 0.991 261 E CA 1.318 57.725 56.400 0.012 0.000 0.810 261 E CB -0.520 29.190 29.700 0.016 0.000 0.742 261 E HN 0.881 nan 8.360 nan 0.000 0.466 262 A N 0.655 123.482 122.820 0.011 0.000 1.968 262 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 262 A C 1.970 179.560 177.584 0.009 0.000 1.169 262 A CA 1.543 53.586 52.037 0.011 0.000 0.638 262 A CB -0.382 18.625 19.000 0.011 0.000 0.812 262 A HN 0.382 nan 8.150 nan 0.000 0.446 263 E N 0.152 120.358 120.200 0.009 0.000 2.033 263 E HA 0.057 4.404 4.350 -0.005 0.000 0.189 263 E C 2.027 178.631 176.600 0.007 0.000 0.979 263 E CA 1.314 57.719 56.400 0.008 0.000 0.802 263 E CB -0.439 29.266 29.700 0.008 0.000 0.763 263 E HN 0.378 nan 8.360 nan 0.000 0.449 264 A N 0.540 123.364 122.820 0.007 0.000 1.873 264 A HA -0.266 4.051 4.320 -0.005 0.000 0.218 264 A C 2.530 180.118 177.584 0.007 0.000 1.193 264 A CA 2.220 54.261 52.037 0.006 0.000 0.629 264 A CB -1.371 17.631 19.000 0.004 0.000 0.826 264 A HN 0.362 nan 8.150 nan 0.000 0.447 265 S N -0.911 114.794 115.700 0.008 0.000 2.365 265 S HA -0.241 4.225 4.470 -0.005 0.000 0.225 265 S C 2.165 176.769 174.600 0.008 0.000 1.039 265 S CA 1.786 59.991 58.200 0.008 0.000 1.033 265 S CB -0.353 62.853 63.200 0.009 0.000 0.887 265 S HN 0.615 nan 8.310 nan 0.000 0.447 266 R N 0.313 120.818 120.500 0.008 0.000 2.091 266 R HA -0.019 4.318 4.340 -0.005 0.000 0.238 266 R C 2.257 178.562 176.300 0.007 0.000 1.136 266 R CA 1.499 57.603 56.100 0.007 0.000 0.959 266 R CB -0.257 30.048 30.300 0.007 0.000 0.856 266 R HN 0.367 nan 8.270 nan 0.000 0.437 267 R N -0.218 120.286 120.500 0.007 0.000 2.313 267 R HA 0.075 4.412 4.340 -0.005 0.000 0.199 267 R C 0.835 177.140 176.300 0.008 0.000 0.958 267 R CA 0.532 56.637 56.100 0.008 0.000 1.047 267 R CB 0.415 30.720 30.300 0.008 0.000 0.955 267 R HN 0.421 nan 8.270 nan 0.000 0.481 268 G N 1.785 110.589 108.800 0.008 0.000 2.160 268 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.251 268 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.251 268 G C 0.114 175.019 174.900 0.008 0.000 1.008 268 G CA -0.015 45.090 45.100 0.008 0.000 0.724 268 G HN 0.274 nan 8.290 nan 0.000 0.514 269 I N 0.022 120.596 120.570 0.007 0.000 2.396 269 I HA 0.343 4.509 4.170 -0.005 0.000 0.292 269 I C 0.569 176.689 176.117 0.004 0.000 0.999 269 I CA -0.847 60.458 61.300 0.007 0.000 1.310 269 I CB 1.598 39.602 38.000 0.006 0.000 1.404 269 I HN 0.100 nan 8.210 nan 0.000 0.496 270 Q N 8.866 128.668 119.800 0.003 0.000 2.406 270 Q HA 0.368 4.705 4.340 -0.005 0.000 0.242 270 Q C -2.475 173.518 176.000 -0.010 0.000 1.036 270 Q CA -1.959 53.844 55.803 -0.001 0.000 0.904 270 Q CB 0.666 29.405 28.738 0.003 0.000 1.244 270 Q HN 0.201 nan 8.270 nan 0.000 0.478 271 P HA 0.003 nan 4.420 nan 0.000 0.272 271 P C -0.030 177.239 177.300 -0.051 0.000 1.230 271 P CA -0.516 62.567 63.100 -0.028 0.000 0.788 271 P CB 0.743 32.433 31.700 -0.017 0.000 0.949 272 L N -0.036 121.135 121.223 -0.087 0.000 2.418 272 L HA 0.322 4.658 4.340 -0.005 0.000 0.218 272 L C 1.146 177.960 176.870 -0.093 0.000 1.125 272 L CA 1.212 55.965 54.840 -0.146 0.000 0.835 272 L CB -1.277 40.627 42.059 -0.258 0.000 0.953 272 L HN 0.745 nan 8.230 nan 0.000 0.454 273 G N -1.208 107.563 108.800 -0.048 0.000 2.316 273 G HA2 0.276 4.233 3.960 -0.005 0.000 0.296 273 G HA3 0.276 4.233 3.960 -0.005 0.000 0.296 273 G C -1.359 173.549 174.900 0.014 0.000 1.399 273 G CA -0.952 44.143 45.100 -0.008 0.000 0.833 273 G HN -0.043 nan 8.290 nan 0.000 0.565 274 R N -0.088 120.439 120.500 0.045 0.000 2.393 274 R HA 0.658 4.994 4.340 -0.005 0.000 0.310 274 R C -0.295 176.039 176.300 0.056 0.000 0.968 274 R CA -0.816 55.313 56.100 0.048 0.000 0.867 274 R CB 0.887 31.226 30.300 0.065 0.000 1.124 274 R HN 0.405 nan 8.270 nan 0.000 0.450 275 I N 5.980 126.572 120.570 0.037 0.000 2.363 275 I HA -0.004 4.163 4.170 -0.005 0.000 0.292 275 I C 1.319 177.452 176.117 0.026 0.000 1.075 275 I CA -0.117 61.206 61.300 0.039 0.000 1.333 275 I CB 1.578 39.597 38.000 0.033 0.000 1.415 275 I HN 0.601 nan 8.210 nan 0.000 0.502 276 V N 3.511 123.416 119.914 -0.015 0.000 3.644 276 V HA 0.278 4.395 4.120 -0.005 0.000 0.267 276 V C 0.517 176.537 176.094 -0.124 0.000 1.277 276 V CA 0.939 63.185 62.300 -0.091 0.000 1.096 276 V CB -0.051 31.646 31.823 -0.211 0.000 0.828 276 V HN 0.817 nan 8.190 nan 0.000 0.446 277 S N -0.733 114.931 115.700 -0.061 0.000 2.633 277 S HA 0.524 4.991 4.470 -0.005 0.000 0.271 277 S C -1.415 173.262 174.600 0.128 0.000 1.112 277 S CA -0.342 57.844 58.200 -0.024 0.000 0.828 277 S CB 0.755 63.845 63.200 -0.185 0.000 1.086 277 S HN 1.410 nan 8.310 nan 0.000 0.461 278 W N 0.562 121.826 121.300 -0.059 0.000 3.042 278 W HA 0.863 5.517 4.660 -0.009 0.000 0.342 278 W C -1.682 174.828 176.519 -0.016 0.000 1.240 278 W CA -0.856 56.474 57.345 -0.025 0.000 1.166 278 W CB 1.061 30.515 29.460 -0.009 0.000 1.469 278 W HN 1.566 nan 8.180 nan 0.000 0.579 279 A N 1.236 123.854 122.820 -0.337 0.000 2.589 279 A HA 0.638 4.955 4.320 -0.005 0.000 0.296 279 A C -1.658 175.803 177.584 -0.205 0.000 1.062 279 A CA -0.436 51.235 52.037 -0.609 0.000 0.686 279 A CB 1.739 20.537 19.000 -0.337 0.000 1.282 279 A HN 0.693 nan 8.150 nan 0.000 0.404 280 T N 0.748 115.157 114.554 -0.241 0.000 2.881 280 T HA 0.667 5.014 4.350 -0.005 0.000 0.290 280 T C -1.551 173.146 174.700 -0.005 0.000 1.000 280 T CA -0.255 61.876 62.100 0.052 0.000 0.978 280 T CB 0.968 70.009 68.868 0.289 0.000 0.997 280 T HN 1.250 nan 8.240 nan 0.000 0.443 281 V N 3.219 123.150 119.914 0.029 0.000 2.932 281 V HA 0.756 4.872 4.120 -0.005 0.000 0.307 281 V C 0.721 176.834 176.094 0.032 0.000 1.147 281 V CA -0.952 61.354 62.300 0.010 0.000 0.951 281 V CB 2.081 33.897 31.823 -0.012 0.000 1.031 281 V HN 1.046 nan 8.190 nan 0.000 0.426 282 G N 1.548 110.363 108.800 0.025 0.000 2.504 282 G HA2 0.763 4.720 3.960 -0.005 0.000 0.288 282 G HA3 0.763 4.720 3.960 -0.005 0.000 0.288 282 G C -0.506 174.410 174.900 0.027 0.000 1.182 282 G CA -0.045 45.074 45.100 0.031 0.000 0.894 282 G HN 1.368 nan 8.290 nan 0.000 0.521 283 V N -2.363 117.573 119.914 0.035 0.000 3.202 283 V HA 0.556 4.672 4.120 -0.005 0.000 0.306 283 V C -0.796 175.323 176.094 0.042 0.000 1.283 283 V CA -1.306 61.016 62.300 0.038 0.000 1.065 283 V CB 1.725 33.577 31.823 0.049 0.000 1.079 283 V HN 0.615 nan 8.190 nan 0.000 0.448 284 D N 1.814 122.241 120.400 0.045 0.000 2.434 284 D HA 0.235 4.871 4.640 -0.005 0.000 0.252 284 D C -1.563 174.794 176.300 0.095 0.000 1.185 284 D CA -1.265 52.770 54.000 0.059 0.000 0.886 284 D CB 1.808 42.639 40.800 0.052 0.000 1.148 284 D HN 0.372 nan 8.370 nan 0.000 0.483 285 P HA -0.200 nan 4.420 nan 0.000 0.218 285 P C 1.042 178.470 177.300 0.215 0.000 1.150 285 P CA 1.501 64.746 63.100 0.242 0.000 0.841 285 P CB 0.225 32.182 31.700 0.428 0.000 0.784 286 K N -0.639 119.832 120.400 0.119 0.000 2.148 286 K HA -0.035 4.282 4.320 -0.005 0.000 0.204 286 K C 0.942 177.542 176.600 -0.001 0.000 1.050 286 K CA 1.350 57.627 56.287 -0.018 0.000 0.942 286 K CB -0.161 32.231 32.500 -0.180 0.000 0.724 286 K HN 0.161 nan 8.250 nan 0.000 0.446 287 V N -0.308 119.620 119.914 0.024 0.000 2.699 287 V HA 0.133 4.250 4.120 -0.005 0.000 0.311 287 V C 0.785 176.901 176.094 0.037 0.000 1.160 287 V CA -0.517 61.794 62.300 0.018 0.000 1.313 287 V CB 0.118 31.970 31.823 0.047 0.000 1.553 287 V HN 0.137 nan 8.190 nan 0.000 0.630 288 M N 0.506 120.138 119.600 0.053 0.000 2.446 288 M HA 0.224 4.701 4.480 -0.005 0.000 0.263 288 M C 1.656 177.990 176.300 0.057 0.000 1.066 288 M CA 2.274 57.619 55.300 0.075 0.000 1.087 288 M CB -1.178 31.488 32.600 0.109 0.000 1.406 288 M HN 0.313 nan 8.290 nan 0.000 0.459 289 G N 0.192 109.006 108.800 0.024 0.000 2.509 289 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.218 289 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.218 289 G C 1.533 176.415 174.900 -0.030 0.000 1.124 289 G CA 1.047 46.148 45.100 0.002 0.000 0.776 289 G HN 0.682 nan 8.290 nan 0.000 0.547 290 T N -2.082 112.467 114.554 -0.009 0.000 3.081 290 T HA 0.206 4.552 4.350 -0.005 0.000 0.255 290 T C 2.385 177.094 174.700 0.015 0.000 1.113 290 T CA 1.026 63.119 62.100 -0.011 0.000 1.082 290 T CB 0.054 68.953 68.868 0.051 0.000 0.939 290 T HN 0.169 nan 8.240 nan 0.000 0.506 291 G N 3.028 111.849 108.800 0.036 0.000 2.606 291 G HA2 -0.228 3.728 3.960 -0.005 0.000 0.221 291 G HA3 -0.228 3.728 3.960 -0.005 0.000 0.221 291 G C -0.535 174.395 174.900 0.049 0.000 1.152 291 G CA 1.080 46.210 45.100 0.050 0.000 0.765 291 G HN 0.468 nan 8.290 nan 0.000 0.595 292 P HA -0.066 nan 4.420 nan 0.000 0.217 292 P C 1.826 179.148 177.300 0.037 0.000 1.148 292 P CA 0.717 63.860 63.100 0.071 0.000 0.828 292 P CB -0.048 31.710 31.700 0.096 0.000 0.783 293 I N 0.645 121.213 120.570 -0.004 0.000 2.058 293 I HA -0.176 3.991 4.170 -0.005 0.000 0.235 293 I C -0.385 175.719 176.117 -0.021 0.000 1.053 293 I CA 2.121 63.398 61.300 -0.037 0.000 1.313 293 I CB -2.045 35.947 38.000 -0.014 0.000 1.039 293 I HN 0.053 nan 8.210 nan 0.000 0.396 294 P HA -0.149 nan 4.420 nan 0.000 0.218 294 P C 1.291 178.586 177.300 -0.008 0.000 1.149 294 P CA 1.993 65.090 63.100 -0.005 0.000 0.817 294 P CB -0.040 31.661 31.700 0.001 0.000 0.785 295 A N -0.094 122.733 122.820 0.011 0.000 1.968 295 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 295 A C 2.473 180.074 177.584 0.028 0.000 1.169 295 A CA 1.710 53.756 52.037 0.015 0.000 0.638 295 A CB -1.317 17.714 19.000 0.052 0.000 0.812 295 A HN 0.150 nan 8.150 nan 0.000 0.446 296 S N -0.799 114.934 115.700 0.054 0.000 2.387 296 S HA -0.057 4.409 4.470 -0.005 0.000 0.226 296 S C 2.097 176.730 174.600 0.056 0.000 1.026 296 S CA 0.848 59.106 58.200 0.097 0.000 0.972 296 S CB -0.225 63.062 63.200 0.145 0.000 0.814 296 S HN 0.573 nan 8.310 nan 0.000 0.477 297 R N 1.170 121.673 120.500 0.005 0.000 2.070 297 R HA -0.050 4.286 4.340 -0.005 0.000 0.233 297 R C 2.351 178.640 176.300 -0.018 0.000 1.137 297 R CA 1.271 57.366 56.100 -0.009 0.000 0.945 297 R CB -0.250 30.034 30.300 -0.027 0.000 0.845 297 R HN 0.067 nan 8.270 nan 0.000 0.430 298 K N 1.101 121.479 120.400 -0.038 0.000 2.097 298 K HA -0.012 4.305 4.320 -0.005 0.000 0.205 298 K C 1.771 178.312 176.600 -0.099 0.000 1.050 298 K CA 1.706 57.948 56.287 -0.075 0.000 0.938 298 K CB -0.495 31.948 32.500 -0.095 0.000 0.718 298 K HN 0.145 nan 8.250 nan 0.000 0.442 299 A N 1.389 124.164 122.820 -0.076 0.000 1.865 299 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 299 A C 2.387 179.909 177.584 -0.103 0.000 1.191 299 A CA 1.734 53.714 52.037 -0.095 0.000 0.623 299 A CB -0.840 18.154 19.000 -0.010 0.000 0.826 299 A HN 0.336 nan 8.150 nan 0.000 0.444 300 L N -0.621 120.587 121.223 -0.025 0.000 2.043 300 L HA -0.261 4.075 4.340 -0.005 0.000 0.212 300 L C 2.808 179.666 176.870 -0.020 0.000 1.075 300 L CA 2.219 57.077 54.840 0.030 0.000 0.752 300 L CB -0.533 41.600 42.059 0.125 0.000 0.891 300 L HN 0.719 nan 8.230 nan 0.000 0.432 301 E N 0.301 120.482 120.200 -0.033 0.000 2.107 301 E HA -0.223 4.124 4.350 -0.005 0.000 0.191 301 E C 2.237 178.784 176.600 -0.089 0.000 0.982 301 E CA 0.815 57.191 56.400 -0.041 0.000 0.809 301 E CB 0.078 29.757 29.700 -0.035 0.000 0.756 301 E HN 0.381 nan 8.360 nan 0.000 0.459 302 R N -0.337 120.083 120.500 -0.133 0.000 2.189 302 R HA 0.022 4.359 4.340 -0.005 0.000 0.218 302 R C 2.057 178.232 176.300 -0.209 0.000 1.074 302 R CA 0.895 56.899 56.100 -0.159 0.000 0.991 302 R CB 0.031 30.214 30.300 -0.196 0.000 0.883 302 R HN 0.172 nan 8.270 nan 0.000 0.457 303 A N -0.460 122.168 122.820 -0.320 0.000 2.081 303 A HA 0.215 4.532 4.320 -0.005 0.000 0.214 303 A C 1.263 178.577 177.584 -0.450 0.000 1.158 303 A CA 0.790 52.480 52.037 -0.577 0.000 0.724 303 A CB 0.169 18.426 19.000 -1.238 0.000 0.826 303 A HN 0.366 nan 8.150 nan 0.000 0.463 304 G N -2.352 106.340 108.800 -0.181 0.000 2.203 304 G HA2 -0.188 3.768 3.960 -0.005 0.000 0.231 304 G HA3 -0.188 3.768 3.960 -0.005 0.000 0.231 304 G C -0.427 174.621 174.900 0.246 0.000 1.058 304 G CA 0.073 45.190 45.100 0.028 0.000 0.781 304 G HN 0.323 nan 8.290 nan 0.000 0.496 305 W N -0.015 121.300 121.300 0.025 0.000 2.647 305 W HA 0.719 5.377 4.660 -0.003 0.000 0.353 305 W C 0.473 177.014 176.519 0.036 0.000 1.080 305 W CA -1.769 55.596 57.345 0.033 0.000 1.208 305 W CB 1.135 30.622 29.460 0.044 0.000 1.396 305 W HN 0.022 nan 8.180 nan 0.000 0.573 306 K N 1.957 122.513 120.400 0.260 0.000 2.130 306 K HA 0.300 4.616 4.320 -0.005 0.000 0.268 306 K C 1.378 178.080 176.600 0.170 0.000 0.983 306 K CA -0.591 55.790 56.287 0.158 0.000 0.893 306 K CB 1.639 34.197 32.500 0.097 0.000 1.066 306 K HN 0.327 nan 8.250 nan 0.000 0.450 307 I N 1.357 122.020 120.570 0.155 0.000 2.147 307 I HA -0.333 3.834 4.170 -0.005 0.000 0.245 307 I C 2.011 178.241 176.117 0.189 0.000 1.059 307 I CA 1.891 63.307 61.300 0.194 0.000 1.320 307 I CB -0.536 37.536 38.000 0.121 0.000 1.021 307 I HN 0.903 nan 8.210 nan 0.000 0.415 308 G N 0.003 108.876 108.800 0.121 0.000 2.625 308 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.214 308 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.214 308 G C 1.068 175.986 174.900 0.030 0.000 1.132 308 G CA 0.534 45.681 45.100 0.079 0.000 0.782 308 G HN 0.376 nan 8.290 nan 0.000 0.538 309 D N 0.079 120.485 120.400 0.011 0.000 2.333 309 D HA 0.071 4.707 4.640 -0.005 0.000 0.208 309 D C 1.294 177.491 176.300 -0.173 0.000 0.984 309 D CA -0.104 53.826 54.000 -0.116 0.000 0.873 309 D CB 0.328 40.991 40.800 -0.228 0.000 0.935 309 D HN 0.247 nan 8.370 nan 0.000 0.521 310 L N 1.493 122.688 121.223 -0.047 0.000 2.483 310 L HA -0.002 4.335 4.340 -0.005 0.000 0.276 310 L C 1.254 178.082 176.870 -0.071 0.000 1.213 310 L CA 0.271 55.081 54.840 -0.049 0.000 0.843 310 L CB 0.680 42.794 42.059 0.092 0.000 1.107 310 L HN -0.176 nan 8.230 nan 0.000 0.487 311 D N 1.495 121.838 120.400 -0.094 0.000 2.423 311 D HA 0.241 4.878 4.640 -0.005 0.000 0.212 311 D C -0.239 176.018 176.300 -0.073 0.000 1.060 311 D CA 0.468 54.421 54.000 -0.079 0.000 0.872 311 D CB 1.128 41.876 40.800 -0.087 0.000 1.012 311 D HN 0.114 nan 8.370 nan 0.000 0.503 312 L N 0.318 121.493 121.223 -0.080 0.000 2.518 312 L HA 0.422 4.759 4.340 -0.005 0.000 0.257 312 L C -1.703 175.084 176.870 -0.139 0.000 0.980 312 L CA -0.777 54.005 54.840 -0.097 0.000 0.837 312 L CB 2.569 44.592 42.059 -0.060 0.000 1.410 312 L HN -0.331 nan 8.230 nan 0.000 0.410 313 V N 2.328 122.111 119.914 -0.219 0.000 2.932 313 V HA 0.583 4.699 4.120 -0.005 0.000 0.307 313 V C -1.213 174.739 176.094 -0.237 0.000 1.147 313 V CA -0.698 61.411 62.300 -0.319 0.000 0.951 313 V CB 2.309 33.657 31.823 -0.792 0.000 1.031 313 V HN 0.654 nan 8.190 nan 0.000 0.426 314 E N 2.707 122.820 120.200 -0.146 0.000 2.182 314 E HA 0.654 5.000 4.350 -0.005 0.000 0.258 314 E C -0.648 175.927 176.600 -0.041 0.000 0.879 314 E CA -0.357 56.003 56.400 -0.066 0.000 0.754 314 E CB 1.988 31.689 29.700 0.002 0.000 1.162 314 E HN 0.800 nan 8.360 nan 0.000 0.419 315 A N 4.334 127.139 122.820 -0.025 0.000 2.316 315 A HA 0.279 4.596 4.320 -0.005 0.000 0.324 315 A C 0.183 177.816 177.584 0.081 0.000 1.375 315 A CA -0.756 51.324 52.037 0.072 0.000 0.882 315 A CB 0.022 19.109 19.000 0.144 0.000 1.152 315 A HN 0.525 nan 8.150 nan 0.000 0.512 316 N N 1.813 120.551 118.700 0.063 0.000 2.151 316 N HA -0.096 4.641 4.740 -0.005 0.000 0.265 316 N C 0.006 175.523 175.510 0.011 0.000 1.254 316 N CA 0.958 54.022 53.050 0.024 0.000 0.823 316 N CB 0.372 38.861 38.487 0.004 0.000 1.061 316 N HN 0.639 nan 8.380 nan 0.000 0.472 317 E N 2.599 122.795 120.200 -0.007 0.000 2.028 317 E HA 0.181 4.528 4.350 -0.005 0.000 0.275 317 E C 0.542 177.049 176.600 -0.156 0.000 1.171 317 E CA -0.407 55.997 56.400 0.007 0.000 1.186 317 E CB 0.114 29.890 29.700 0.126 0.000 1.256 317 E HN 0.671 nan 8.360 nan 0.000 0.474 318 A N 2.706 125.399 122.820 -0.212 0.000 1.877 318 A HA -0.072 4.244 4.320 -0.005 0.000 0.216 318 A C 0.373 177.619 177.584 -0.564 0.000 1.186 318 A CA 1.203 52.993 52.037 -0.411 0.000 0.620 318 A CB 0.071 18.981 19.000 -0.150 0.000 0.822 318 A HN 0.430 nan 8.150 nan 0.000 0.443 319 F N -4.275 115.633 119.950 -0.070 0.000 2.596 319 F HA 0.545 5.068 4.527 -0.006 0.000 0.311 319 F C 1.024 176.754 175.800 -0.117 0.000 1.116 319 F CA -0.463 57.506 58.000 -0.052 0.000 0.957 319 F CB 1.486 40.448 39.000 -0.064 0.000 1.250 319 F HN 0.088 nan 8.300 nan 0.000 0.444 320 A N 2.039 124.916 122.820 0.095 0.000 1.940 320 A HA -0.201 4.115 4.320 -0.005 0.000 0.221 320 A C 2.273 179.680 177.584 -0.294 0.000 1.190 320 A CA 2.695 54.642 52.037 -0.150 0.000 0.647 320 A CB -1.116 17.900 19.000 0.027 0.000 0.821 320 A HN 0.988 nan 8.150 nan 0.000 0.457 321 A N -0.021 122.730 122.820 -0.115 0.000 1.859 321 A HA -0.258 4.059 4.320 -0.005 0.000 0.217 321 A C 2.163 179.602 177.584 -0.242 0.000 1.198 321 A CA 2.594 54.537 52.037 -0.156 0.000 0.629 321 A CB -0.743 18.185 19.000 -0.119 0.000 0.830 321 A HN 0.772 nan 8.150 nan 0.000 0.446 322 Q N -0.123 119.563 119.800 -0.192 0.000 2.123 322 Q HA 0.203 4.539 4.340 -0.005 0.000 0.199 322 Q C 1.882 177.727 176.000 -0.259 0.000 0.966 322 Q CA 2.170 57.843 55.803 -0.217 0.000 0.845 322 Q CB -1.105 27.585 28.738 -0.080 0.000 0.907 322 Q HN 0.494 nan 8.270 nan 0.000 0.439 323 A N 0.662 123.322 122.820 -0.267 0.000 1.883 323 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 323 A C 2.413 179.760 177.584 -0.395 0.000 1.186 323 A CA 1.586 53.441 52.037 -0.303 0.000 0.624 323 A CB -1.279 17.436 19.000 -0.475 0.000 0.822 323 A HN 0.620 nan 8.150 nan 0.000 0.444 324 C N -1.091 117.866 119.300 -0.571 0.000 2.429 324 C HA 0.052 4.508 4.460 -0.005 0.000 0.277 324 C C 3.337 178.117 174.990 -0.350 0.000 1.262 324 C CA 0.733 59.528 59.018 -0.373 0.000 1.733 324 C CB -1.435 26.113 27.740 -0.319 0.000 2.010 324 C HN 0.708 nan 8.230 nan 0.000 0.483 325 A N 0.166 122.660 122.820 -0.544 0.000 1.883 325 A HA -0.141 4.176 4.320 -0.005 0.000 0.217 325 A C 2.319 179.320 177.584 -0.972 0.000 1.186 325 A CA 2.249 53.626 52.037 -1.099 0.000 0.624 325 A CB -0.851 17.358 19.000 -1.318 0.000 0.822 325 A HN 0.364 nan 8.150 nan 0.000 0.444 326 V N 0.844 120.445 119.914 -0.521 0.000 2.343 326 V HA -0.264 3.852 4.120 -0.005 0.000 0.247 326 V C 2.337 178.324 176.094 -0.179 0.000 1.051 326 V CA 2.269 64.399 62.300 -0.283 0.000 1.036 326 V CB -0.939 30.830 31.823 -0.091 0.000 0.654 326 V HN 0.575 nan 8.190 nan 0.000 0.451 327 N N 0.059 118.743 118.700 -0.026 0.000 2.142 327 N HA -0.165 4.572 4.740 -0.005 0.000 0.186 327 N C 1.809 177.296 175.510 -0.038 0.000 1.023 327 N CA 1.340 54.473 53.050 0.138 0.000 0.852 327 N CB -0.366 38.286 38.487 0.275 0.000 0.998 327 N HN 0.432 nan 8.380 nan 0.000 0.424 328 K N 0.670 121.031 120.400 -0.065 0.000 2.044 328 K HA -0.179 4.137 4.320 -0.005 0.000 0.210 328 K C 1.594 178.252 176.600 0.098 0.000 1.049 328 K CA 1.855 58.170 56.287 0.046 0.000 0.927 328 K CB -0.186 32.416 32.500 0.170 0.000 0.713 328 K HN 0.169 nan 8.250 nan 0.000 0.443 329 D N -0.482 119.964 120.400 0.076 0.000 2.103 329 D HA -0.090 4.546 4.640 -0.005 0.000 0.199 329 D C 1.860 178.105 176.300 -0.091 0.000 0.978 329 D CA 0.870 54.967 54.000 0.162 0.000 0.829 329 D CB 0.106 41.058 40.800 0.253 0.000 0.981 329 D HN 0.128 nan 8.370 nan 0.000 0.464 330 L N -0.341 120.685 121.223 -0.330 0.000 2.083 330 L HA 0.041 4.377 4.340 -0.005 0.000 0.209 330 L C 1.909 178.520 176.870 -0.431 0.000 1.083 330 L CA 1.044 55.536 54.840 -0.580 0.000 0.752 330 L CB -0.554 40.697 42.059 -1.346 0.000 0.899 330 L HN 0.425 nan 8.230 nan 0.000 0.433 331 G N -0.694 107.912 108.800 -0.323 0.000 2.153 331 G HA2 -0.261 3.695 3.960 -0.005 0.000 0.252 331 G HA3 -0.261 3.695 3.960 -0.005 0.000 0.252 331 G C -0.115 174.800 174.900 0.024 0.000 0.994 331 G CA 0.241 45.284 45.100 -0.094 0.000 0.698 331 G HN 0.383 nan 8.290 nan 0.000 0.521 332 W N 0.270 121.599 121.300 0.047 0.000 2.126 332 W HA 0.616 5.272 4.660 -0.006 0.000 0.346 332 W C 0.134 176.677 176.519 0.040 0.000 1.279 332 W CA -2.387 54.983 57.345 0.042 0.000 1.259 332 W CB 0.281 29.768 29.460 0.045 0.000 1.133 332 W HN 0.093 nan 8.180 nan 0.000 0.592 333 D N 3.875 124.462 120.400 0.311 0.000 2.412 333 D HA -0.003 4.633 4.640 -0.005 0.000 0.257 333 D C -0.770 175.614 176.300 0.141 0.000 1.217 333 D CA -1.718 52.384 54.000 0.170 0.000 0.897 333 D CB 1.125 41.982 40.800 0.095 0.000 1.132 333 D HN 0.189 nan 8.370 nan 0.000 0.493 334 P HA -0.170 nan 4.420 nan 0.000 0.221 334 P C 1.091 178.410 177.300 0.032 0.000 1.145 334 P CA 0.789 63.959 63.100 0.118 0.000 0.795 334 P CB 0.130 31.917 31.700 0.146 0.000 0.775 335 S N 0.189 115.900 115.700 0.019 0.000 2.555 335 S HA -0.056 4.411 4.470 -0.005 0.000 0.230 335 S C 1.714 176.291 174.600 -0.038 0.000 0.978 335 S CA 0.324 58.518 58.200 -0.011 0.000 0.934 335 S CB -1.360 61.839 63.200 -0.002 0.000 0.766 335 S HN 0.381 nan 8.310 nan 0.000 0.533 336 I N -1.373 119.162 120.570 -0.059 0.000 3.927 336 I HA 0.506 4.673 4.170 -0.005 0.000 0.332 336 I C -0.844 175.172 176.117 -0.167 0.000 1.485 336 I CA -0.650 60.593 61.300 -0.095 0.000 1.131 336 I CB 0.758 38.705 38.000 -0.088 0.000 1.092 336 I HN -0.031 nan 8.210 nan 0.000 0.410 337 V N 2.402 122.221 119.914 -0.159 0.000 2.417 337 V HA 0.390 4.507 4.120 -0.005 0.000 0.291 337 V C -0.132 175.894 176.094 -0.114 0.000 1.024 337 V CA -0.666 61.503 62.300 -0.217 0.000 0.861 337 V CB 0.935 32.594 31.823 -0.275 0.000 0.985 337 V HN 0.522 nan 8.190 nan 0.000 0.436 338 N N 2.546 121.190 118.700 -0.094 0.000 2.705 338 N HA -0.150 4.587 4.740 -0.005 0.000 0.255 338 N C 0.746 176.226 175.510 -0.049 0.000 1.008 338 N CA 0.834 53.859 53.050 -0.043 0.000 0.742 338 N CB -1.112 37.360 38.487 -0.025 0.000 0.906 338 N HN 0.489 nan 8.380 nan 0.000 0.541 339 V N -0.293 119.591 119.914 -0.050 0.000 2.594 339 V HA -0.153 3.964 4.120 -0.005 0.000 0.253 339 V C 1.412 177.477 176.094 -0.049 0.000 1.069 339 V CA 1.560 63.827 62.300 -0.055 0.000 1.082 339 V CB -0.084 31.706 31.823 -0.055 0.000 0.680 339 V HN 0.485 nan 8.190 nan 0.000 0.469 340 N N 0.355 119.047 118.700 -0.013 0.000 2.279 340 N HA 0.327 5.064 4.740 -0.005 0.000 0.226 340 N C 0.502 176.074 175.510 0.103 0.000 1.126 340 N CA 0.920 53.969 53.050 -0.002 0.000 0.846 340 N CB 0.808 39.313 38.487 0.029 0.000 1.050 340 N HN 0.511 nan 8.380 nan 0.000 0.502 341 G N -1.247 107.572 108.800 0.032 0.000 2.662 341 G HA2 0.160 4.116 3.960 -0.005 0.000 0.686 341 G HA3 0.160 4.116 3.960 -0.005 0.000 0.686 341 G C -0.251 174.670 174.900 0.035 0.000 1.271 341 G CA -0.606 44.510 45.100 0.027 0.000 0.816 341 G HN 0.434 nan 8.290 nan 0.000 0.608 342 G N -1.506 107.297 108.800 0.006 0.000 3.222 342 G HA2 0.838 4.795 3.960 -0.005 0.000 0.263 342 G HA3 0.838 4.795 3.960 -0.005 0.000 0.263 342 G C 1.231 176.150 174.900 0.032 0.000 1.312 342 G CA 1.000 46.118 45.100 0.029 0.000 0.934 342 G HN 2.052 nan 8.290 nan 0.000 0.577 343 A N -0.705 122.131 122.820 0.027 0.000 2.076 343 A HA 0.010 4.326 4.320 -0.005 0.000 0.220 343 A C 2.231 179.857 177.584 0.070 0.000 1.160 343 A CA 1.350 53.400 52.037 0.020 0.000 0.653 343 A CB -0.624 18.321 19.000 -0.092 0.000 0.801 343 A HN 0.510 nan 8.150 nan 0.000 0.455 344 I N -0.830 119.783 120.570 0.073 0.000 2.286 344 I HA -0.284 3.883 4.170 -0.005 0.000 0.248 344 I C 2.756 178.922 176.117 0.081 0.000 1.115 344 I CA 1.285 62.644 61.300 0.099 0.000 1.392 344 I CB -0.298 37.761 38.000 0.100 0.000 1.065 344 I HN 0.400 nan 8.210 nan 0.000 0.418 345 A N 0.524 123.362 122.820 0.030 0.000 1.942 345 A HA 0.136 4.452 4.320 -0.005 0.000 0.209 345 A C 2.165 179.773 177.584 0.039 0.000 1.214 345 A CA 0.408 52.417 52.037 -0.046 0.000 0.686 345 A CB -0.327 18.648 19.000 -0.041 0.000 0.871 345 A HN 0.277 nan 8.150 nan 0.000 0.460 346 I N -0.874 119.743 120.570 0.078 0.000 2.584 346 I HA 0.244 4.411 4.170 -0.005 0.000 0.255 346 I C 1.315 177.542 176.117 0.184 0.000 1.145 346 I CA 0.997 62.338 61.300 0.069 0.000 1.462 346 I CB -0.190 37.774 38.000 -0.060 0.000 1.102 346 I HN 0.499 nan 8.210 nan 0.000 0.433 347 G N 0.043 108.978 108.800 0.224 0.000 2.371 347 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.663 347 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.663 347 G C -1.164 173.789 174.900 0.089 0.000 1.311 347 G CA -0.798 44.361 45.100 0.098 0.000 0.985 347 G HN 0.223 nan 8.290 nan 0.000 0.566 348 H N 1.133 120.140 119.070 -0.106 0.000 2.429 348 H HA 0.506 5.058 4.556 -0.006 0.000 0.231 348 H C -2.371 172.903 175.328 -0.090 0.000 1.416 348 H CA -1.839 54.155 56.048 -0.090 0.000 1.443 348 H CB 1.249 30.941 29.762 -0.116 0.000 1.591 348 H HN 0.403 nan 8.280 nan 0.000 0.507 349 P HA 0.039 nan 4.420 nan 0.000 0.273 349 P C 1.762 178.915 177.300 -0.246 0.000 1.428 349 P CA -0.171 62.843 63.100 -0.144 0.000 0.995 349 P CB -0.114 31.551 31.700 -0.059 0.000 1.286 350 I N 1.857 122.184 120.570 -0.405 0.000 2.093 350 I HA -0.283 3.884 4.170 -0.005 0.000 0.239 350 I C 1.854 177.843 176.117 -0.214 0.000 1.026 350 I CA 2.498 63.533 61.300 -0.442 0.000 1.295 350 I CB -2.036 35.751 38.000 -0.356 0.000 1.007 350 I HN 0.228 nan 8.210 nan 0.000 0.401 351 G N -0.355 108.365 108.800 -0.134 0.000 2.598 351 G HA2 0.152 4.109 3.960 -0.005 0.000 0.215 351 G HA3 0.152 4.109 3.960 -0.005 0.000 0.215 351 G C 1.639 176.496 174.900 -0.070 0.000 1.131 351 G CA 0.745 45.793 45.100 -0.086 0.000 0.785 351 G HN 0.700 nan 8.290 nan 0.000 0.539 352 A N -0.003 122.773 122.820 -0.073 0.000 1.956 352 A HA 0.280 4.597 4.320 -0.005 0.000 0.212 352 A C 2.456 180.031 177.584 -0.016 0.000 1.188 352 A CA 1.451 53.459 52.037 -0.048 0.000 0.675 352 A CB -0.547 18.422 19.000 -0.052 0.000 0.845 352 A HN 0.233 nan 8.150 nan 0.000 0.455 353 S N -0.176 115.522 115.700 -0.004 0.000 2.408 353 S HA -0.247 4.220 4.470 -0.005 0.000 0.241 353 S C 1.951 176.594 174.600 0.071 0.000 1.080 353 S CA 2.038 60.283 58.200 0.075 0.000 1.109 353 S CB -0.592 62.729 63.200 0.201 0.000 0.966 353 S HN 0.794 nan 8.310 nan 0.000 0.449 354 G N -0.205 108.629 108.800 0.056 0.000 2.443 354 G HA2 0.092 4.049 3.960 -0.005 0.000 0.219 354 G HA3 0.092 4.049 3.960 -0.005 0.000 0.219 354 G C 1.470 176.393 174.900 0.038 0.000 1.131 354 G CA 0.913 46.046 45.100 0.055 0.000 0.775 354 G HN 0.642 nan 8.290 nan 0.000 0.547 355 A N 0.325 123.156 122.820 0.018 0.000 1.930 355 A HA 0.165 4.482 4.320 -0.005 0.000 0.215 355 A C 2.339 179.945 177.584 0.037 0.000 1.176 355 A CA 1.192 53.238 52.037 0.015 0.000 0.632 355 A CB -0.331 18.663 19.000 -0.009 0.000 0.819 355 A HN 0.205 nan 8.150 nan 0.000 0.445 356 R N 0.695 121.215 120.500 0.033 0.000 2.091 356 R HA -0.164 4.173 4.340 -0.005 0.000 0.238 356 R C 2.001 178.336 176.300 0.059 0.000 1.136 356 R CA 2.074 58.199 56.100 0.041 0.000 0.959 356 R CB -0.634 29.684 30.300 0.029 0.000 0.856 356 R HN 0.764 nan 8.270 nan 0.000 0.437 357 I N -2.123 118.484 120.570 0.061 0.000 2.761 357 I HA -0.108 4.059 4.170 -0.005 0.000 0.261 357 I C 2.289 178.451 176.117 0.076 0.000 1.198 357 I CA 0.823 62.163 61.300 0.067 0.000 1.482 357 I CB -0.320 37.716 38.000 0.060 0.000 1.100 357 I HN 0.049 nan 8.210 nan 0.000 0.445 358 L N 1.384 122.649 121.223 0.070 0.000 2.056 358 L HA -0.171 4.166 4.340 -0.005 0.000 0.207 358 L C 2.438 179.361 176.870 0.090 0.000 1.078 358 L CA 1.576 56.454 54.840 0.065 0.000 0.749 358 L CB -0.568 41.519 42.059 0.045 0.000 0.901 358 L HN 0.418 nan 8.230 nan 0.000 0.433 359 N N -0.858 117.920 118.700 0.130 0.000 2.084 359 N HA -0.183 4.554 4.740 -0.005 0.000 0.190 359 N C 1.570 177.277 175.510 0.328 0.000 1.030 359 N CA 2.146 55.345 53.050 0.248 0.000 0.849 359 N CB -0.059 38.574 38.487 0.242 0.000 1.012 359 N HN 0.355 nan 8.380 nan 0.000 0.423 360 T N 2.715 117.401 114.554 0.221 0.000 2.746 360 T HA -0.085 4.262 4.350 -0.005 0.000 0.267 360 T C 1.977 176.789 174.700 0.186 0.000 1.039 360 T CA 0.417 62.656 62.100 0.232 0.000 1.142 360 T CB -0.232 68.749 68.868 0.188 0.000 0.866 360 T HN 0.197 nan 8.240 nan 0.000 0.444 361 L N 0.709 122.005 121.223 0.121 0.000 1.989 361 L HA -0.103 4.234 4.340 -0.005 0.000 0.211 361 L C 2.349 179.253 176.870 0.057 0.000 1.071 361 L CA 1.706 56.589 54.840 0.071 0.000 0.749 361 L CB -0.438 41.650 42.059 0.049 0.000 0.890 361 L HN 0.319 nan 8.230 nan 0.000 0.431 362 L N -1.284 119.957 121.223 0.030 0.000 2.079 362 L HA -0.262 4.075 4.340 -0.005 0.000 0.210 362 L C 2.401 179.177 176.870 -0.157 0.000 1.081 362 L CA 1.357 56.133 54.840 -0.107 0.000 0.752 362 L CB -0.556 41.334 42.059 -0.281 0.000 0.896 362 L HN 0.180 nan 8.230 nan 0.000 0.433 363 F N -0.268 119.702 119.950 0.033 0.000 2.416 363 F HA -0.092 4.432 4.527 -0.005 0.000 0.296 363 F C 2.575 178.383 175.800 0.013 0.000 1.099 363 F CA 0.950 58.967 58.000 0.028 0.000 1.427 363 F CB -0.068 38.959 39.000 0.045 0.000 1.079 363 F HN 0.034 nan 8.300 nan 0.000 0.536 364 E N 0.136 120.437 120.200 0.169 0.000 2.122 364 E HA -0.087 4.260 4.350 -0.005 0.000 0.190 364 E C 2.151 178.774 176.600 0.037 0.000 0.977 364 E CA 0.943 57.391 56.400 0.081 0.000 0.820 364 E CB -0.197 29.533 29.700 0.050 0.000 0.770 364 E HN 0.269 nan 8.360 nan 0.000 0.462 365 M N 0.312 119.926 119.600 0.022 0.000 2.073 365 M HA -0.216 4.261 4.480 -0.005 0.000 0.258 365 M C 2.351 178.647 176.300 -0.007 0.000 1.070 365 M CA 1.935 57.232 55.300 -0.005 0.000 1.103 365 M CB -0.312 32.279 32.600 -0.014 0.000 1.321 365 M HN 0.034 nan 8.290 nan 0.000 0.405 366 K N 0.592 120.987 120.400 -0.008 0.000 1.977 366 K HA -0.254 4.063 4.320 -0.005 0.000 0.218 366 K C 2.032 178.646 176.600 0.023 0.000 1.051 366 K CA 2.254 58.541 56.287 -0.000 0.000 0.953 366 K CB -0.311 32.191 32.500 0.002 0.000 0.727 366 K HN 0.277 nan 8.250 nan 0.000 0.445 367 R N 0.996 121.524 120.500 0.047 0.000 2.105 367 R HA -0.185 4.152 4.340 -0.005 0.000 0.239 367 R C 1.942 178.246 176.300 0.007 0.000 1.135 367 R CA 2.158 58.277 56.100 0.031 0.000 0.967 367 R CB -0.356 29.965 30.300 0.036 0.000 0.861 367 R HN 0.338 nan 8.270 nan 0.000 0.442 368 R N -0.913 119.586 120.500 -0.001 0.000 2.334 368 R HA 0.257 4.594 4.340 -0.005 0.000 0.212 368 R C 0.741 177.032 176.300 -0.015 0.000 0.897 368 R CA 0.426 56.519 56.100 -0.013 0.000 1.056 368 R CB 0.260 30.548 30.300 -0.020 0.000 1.046 368 R HN 0.285 nan 8.270 nan 0.000 0.513 369 G N 0.929 109.722 108.800 -0.012 0.000 2.225 369 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.264 369 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.264 369 G C 0.204 175.089 174.900 -0.026 0.000 1.060 369 G CA 0.057 45.147 45.100 -0.016 0.000 0.833 369 G HN 0.684 nan 8.290 nan 0.000 0.498 370 A N -0.669 122.134 122.820 -0.028 0.000 2.425 370 A HA 0.679 4.996 4.320 -0.005 0.000 0.249 370 A C 1.361 178.918 177.584 -0.045 0.000 1.084 370 A CA 0.778 52.791 52.037 -0.040 0.000 0.781 370 A CB 0.284 19.260 19.000 -0.040 0.000 1.019 370 A HN 0.655 nan 8.150 nan 0.000 0.490 371 R N 1.141 121.598 120.500 -0.071 0.000 2.146 371 R HA 0.133 4.470 4.340 -0.005 0.000 0.206 371 R C -0.162 176.080 176.300 -0.097 0.000 1.049 371 R CA 0.604 56.660 56.100 -0.074 0.000 1.029 371 R CB 0.090 30.335 30.300 -0.091 0.000 0.949 371 R HN 0.587 nan 8.270 nan 0.000 0.471 372 K N 0.990 121.285 120.400 -0.175 0.000 2.376 372 K HA 0.489 4.806 4.320 -0.005 0.000 0.257 372 K C -0.684 175.874 176.600 -0.070 0.000 0.939 372 K CA -0.519 55.619 56.287 -0.248 0.000 0.809 372 K CB 2.338 34.378 32.500 -0.766 0.000 1.121 372 K HN 0.130 nan 8.250 nan 0.000 0.425 373 G N 1.963 110.828 108.800 0.109 0.000 2.642 373 G HA2 0.726 4.682 3.960 -0.005 0.000 0.293 373 G HA3 0.726 4.682 3.960 -0.005 0.000 0.293 373 G C -1.890 173.134 174.900 0.207 0.000 1.341 373 G CA -0.650 44.516 45.100 0.111 0.000 0.916 373 G HN 0.494 nan 8.290 nan 0.000 0.474 374 L N 0.250 121.545 121.223 0.120 0.000 2.445 374 L HA 0.857 5.193 4.340 -0.005 0.000 0.262 374 L C -0.701 176.208 176.870 0.065 0.000 0.974 374 L CA -0.905 54.017 54.840 0.137 0.000 0.822 374 L CB 2.139 44.327 42.059 0.214 0.000 1.339 374 L HN 0.868 nan 8.230 nan 0.000 0.409 375 A N 2.519 125.398 122.820 0.099 0.000 2.343 375 A HA 0.766 5.083 4.320 -0.005 0.000 0.308 375 A C -0.835 176.823 177.584 0.124 0.000 1.092 375 A CA -0.424 51.664 52.037 0.085 0.000 0.751 375 A CB 1.882 20.931 19.000 0.081 0.000 1.203 375 A HN 0.589 nan 8.150 nan 0.000 0.452 376 T N 2.360 116.989 114.554 0.126 0.000 3.032 376 T HA 0.609 4.955 4.350 -0.005 0.000 0.312 376 T C -1.419 173.358 174.700 0.129 0.000 1.078 376 T CA -0.249 61.943 62.100 0.153 0.000 1.028 376 T CB 0.320 69.323 68.868 0.225 0.000 1.091 376 T HN 0.518 nan 8.240 nan 0.000 0.457 377 L N 3.515 124.810 121.223 0.120 0.000 2.323 377 L HA 0.736 5.072 4.340 -0.005 0.000 0.265 377 L C 0.402 177.333 176.870 0.100 0.000 1.012 377 L CA -0.910 53.992 54.840 0.103 0.000 0.820 377 L CB 1.392 43.516 42.059 0.108 0.000 1.334 377 L HN 0.843 nan 8.230 nan 0.000 0.427 378 C N 0.307 119.659 119.300 0.086 0.000 2.463 378 C HA 0.799 5.256 4.460 -0.005 0.000 0.380 378 C C 0.059 175.112 174.990 0.105 0.000 1.264 378 C CA -0.975 58.095 59.018 0.086 0.000 2.161 378 C CB -0.611 27.174 27.740 0.076 0.000 2.515 378 C HN 0.598 nan 8.230 nan 0.000 0.565 379 I N 2.606 123.239 120.570 0.106 0.000 2.466 379 I HA 0.460 4.627 4.170 -0.005 0.000 0.289 379 I C 1.058 177.243 176.117 0.114 0.000 1.026 379 I CA -0.316 61.050 61.300 0.110 0.000 1.078 379 I CB 1.416 39.478 38.000 0.103 0.000 1.249 379 I HN 1.032 nan 8.210 nan 0.000 0.429 380 G N 3.256 112.124 108.800 0.114 0.000 2.224 380 G HA2 0.307 4.264 3.960 -0.005 0.000 0.239 380 G HA3 0.307 4.264 3.960 -0.005 0.000 0.239 380 G C 0.993 175.975 174.900 0.137 0.000 1.240 380 G CA 0.721 45.890 45.100 0.114 0.000 0.896 380 G HN 1.243 nan 8.290 nan 0.000 0.496 381 G N 0.644 109.561 108.800 0.196 0.000 2.194 381 G HA2 0.266 4.222 3.960 -0.005 0.000 0.236 381 G HA3 0.266 4.222 3.960 -0.005 0.000 0.236 381 G C 1.154 176.196 174.900 0.236 0.000 0.987 381 G CA 0.788 46.073 45.100 0.308 0.000 0.635 381 G HN 2.800 nan 8.290 nan 0.000 0.520 382 G N -0.717 108.185 108.800 0.169 0.000 2.734 382 G HA2 0.186 4.143 3.960 -0.005 0.000 0.277 382 G HA3 0.186 4.143 3.960 -0.005 0.000 0.277 382 G C -0.192 174.764 174.900 0.093 0.000 1.099 382 G CA 0.905 46.077 45.100 0.120 0.000 1.218 382 G HN 1.361 nan 8.290 nan 0.000 0.554 383 M N -0.780 118.876 119.600 0.093 0.000 2.880 383 M HA 0.713 5.190 4.480 -0.005 0.000 0.269 383 M C 0.225 176.576 176.300 0.085 0.000 1.248 383 M CA -0.245 55.105 55.300 0.084 0.000 0.821 383 M CB 2.225 34.879 32.600 0.091 0.000 1.650 383 M HN 0.914 nan 8.290 nan 0.000 0.479 384 G N 0.052 108.903 108.800 0.085 0.000 2.660 384 G HA2 0.760 4.717 3.960 -0.005 0.000 0.294 384 G HA3 0.760 4.717 3.960 -0.005 0.000 0.294 384 G C -2.298 172.671 174.900 0.116 0.000 1.369 384 G CA -0.710 44.446 45.100 0.093 0.000 0.912 384 G HN 0.604 nan 8.290 nan 0.000 0.479 385 V N -0.243 119.752 119.914 0.136 0.000 2.851 385 V HA 0.880 4.997 4.120 -0.005 0.000 0.307 385 V C -0.751 175.445 176.094 0.170 0.000 1.129 385 V CA -0.023 62.389 62.300 0.186 0.000 0.932 385 V CB 1.680 33.629 31.823 0.211 0.000 1.024 385 V HN 1.753 nan 8.190 nan 0.000 0.426 386 A N 6.720 129.653 122.820 0.188 0.000 2.498 386 A HA 0.974 5.291 4.320 -0.005 0.000 0.298 386 A C -1.056 176.650 177.584 0.204 0.000 1.075 386 A CA -0.648 51.494 52.037 0.175 0.000 0.714 386 A CB 2.095 21.185 19.000 0.149 0.000 1.299 386 A HN 1.310 nan 8.150 nan 0.000 0.407 387 M N 1.682 121.387 119.600 0.175 0.000 2.267 387 M HA 0.521 4.998 4.480 -0.005 0.000 0.289 387 M C -1.857 174.522 176.300 0.132 0.000 1.043 387 M CA -0.217 55.187 55.300 0.172 0.000 0.928 387 M CB 1.491 34.185 32.600 0.157 0.000 1.613 387 M HN 0.681 nan 8.290 nan 0.000 0.450 388 C N 5.336 124.682 119.300 0.077 0.000 2.350 388 C HA 0.721 5.177 4.460 -0.005 0.000 0.348 388 C C -0.360 174.687 174.990 0.095 0.000 1.260 388 C CA -0.674 58.383 59.018 0.065 0.000 1.966 388 C CB 0.464 28.033 27.740 -0.286 0.000 2.380 388 C HN 0.641 nan 8.230 nan 0.000 0.535 389 I N 2.839 123.557 120.570 0.248 0.000 2.545 389 I HA 0.494 4.660 4.170 -0.005 0.000 0.292 389 I C -0.144 176.183 176.117 0.351 0.000 1.040 389 I CA -0.305 61.126 61.300 0.219 0.000 1.068 389 I CB 1.598 39.675 38.000 0.128 0.000 1.251 389 I HN 0.731 nan 8.210 nan 0.000 0.424 390 E N 3.129 123.493 120.200 0.274 0.000 2.256 390 E HA 0.541 4.888 4.350 -0.005 0.000 0.267 390 E C -0.629 176.039 176.600 0.112 0.000 0.892 390 E CA -0.487 56.060 56.400 0.244 0.000 0.775 390 E CB 1.938 31.825 29.700 0.311 0.000 1.207 390 E HN 0.674 nan 8.360 nan 0.000 0.420 391 S N 3.779 119.514 115.700 0.059 0.000 2.632 391 S HA 0.476 4.943 4.470 -0.005 0.000 0.271 391 S C 0.246 174.862 174.600 0.027 0.000 1.260 391 S CA -0.855 57.360 58.200 0.025 0.000 1.010 391 S CB 0.633 63.833 63.200 -0.000 0.000 0.965 391 S HN 0.419 nan 8.310 nan 0.000 0.534 392 L N 0.000 121.232 121.223 0.016 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.068 42.059 0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502