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 2vu2_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 0.000 174.612 174.600 0.020 0.000 1.055 4 S CA 0.000 58.215 58.200 0.025 0.000 1.107 4 S CB 0.000 63.216 63.200 0.027 0.000 0.593 5 I N 4.157 124.739 120.570 0.020 0.000 2.530 5 I HA 0.673 4.840 4.170 -0.004 0.000 0.297 5 I C -0.052 176.071 176.117 0.010 0.000 1.011 5 I CA -0.882 60.425 61.300 0.012 0.000 1.107 5 I CB 1.314 39.319 38.000 0.008 0.000 1.285 5 I HN 0.365 nan 8.210 nan 0.000 0.436 6 V N 3.101 123.016 119.914 0.003 0.000 3.074 6 V HA 0.641 4.758 4.120 -0.004 0.000 0.314 6 V C -0.334 175.752 176.094 -0.013 0.000 1.117 6 V CA -0.935 61.364 62.300 -0.002 0.000 1.014 6 V CB 2.512 34.335 31.823 -0.001 0.000 1.057 6 V HN 0.479 nan 8.190 nan 0.000 0.438 7 I N 2.606 123.163 120.570 -0.022 0.000 2.287 7 I HA 0.457 4.624 4.170 -0.004 0.000 0.290 7 I C 1.509 177.602 176.117 -0.040 0.000 1.069 7 I CA -0.022 61.258 61.300 -0.034 0.000 1.237 7 I CB 1.236 39.208 38.000 -0.046 0.000 1.418 7 I HN 0.901 nan 8.210 nan 0.000 0.481 8 A N 4.765 127.569 122.820 -0.027 0.000 1.902 8 A HA -0.053 4.264 4.320 -0.004 0.000 0.217 8 A C 1.126 178.695 177.584 -0.025 0.000 1.181 8 A CA 1.613 53.637 52.037 -0.021 0.000 0.623 8 A CB -0.127 18.868 19.000 -0.008 0.000 0.818 8 A HN 0.699 nan 8.150 nan 0.000 0.443 9 S N -3.493 112.197 115.700 -0.017 0.000 2.596 9 S HA 0.781 5.248 4.470 -0.004 0.000 0.270 9 S C -0.718 173.896 174.600 0.023 0.000 1.155 9 S CA -0.073 58.130 58.200 0.005 0.000 0.827 9 S CB 1.326 64.550 63.200 0.039 0.000 1.130 9 S HN 1.678 nan 8.310 nan 0.000 0.467 10 A N 0.233 123.115 122.820 0.103 0.000 2.594 10 A HA 1.054 5.371 4.320 -0.004 0.000 0.291 10 A C -0.712 177.040 177.584 0.281 0.000 1.105 10 A CA -0.517 51.618 52.037 0.164 0.000 0.694 10 A CB 1.000 20.086 19.000 0.143 0.000 1.291 10 A HN 2.405 nan 8.150 nan 0.000 0.410 11 A N 0.460 123.395 122.820 0.191 0.000 2.599 11 A HA 0.847 5.164 4.320 -0.004 0.000 0.294 11 A C -0.832 176.794 177.584 0.072 0.000 1.055 11 A CA -0.137 51.975 52.037 0.126 0.000 0.683 11 A CB 1.192 20.241 19.000 0.082 0.000 1.278 11 A HN 1.982 nan 8.150 nan 0.000 0.412 12 R N -0.076 120.445 120.500 0.036 0.000 2.668 12 R HA 0.734 5.071 4.340 -0.004 0.000 0.272 12 R C -0.386 175.918 176.300 0.006 0.000 1.019 12 R CA 0.032 56.141 56.100 0.014 0.000 0.894 12 R CB 1.195 31.505 30.300 0.016 0.000 1.228 12 R HN 1.052 nan 8.270 nan 0.000 0.460 13 T N 0.073 114.624 114.554 -0.005 0.000 2.856 13 T HA 0.410 4.758 4.350 -0.004 0.000 0.306 13 T C 0.923 175.654 174.700 0.052 0.000 1.062 13 T CA -0.156 61.959 62.100 0.025 0.000 1.083 13 T CB 0.799 69.625 68.868 -0.069 0.000 0.984 13 T HN 0.810 nan 8.240 nan 0.000 0.542 14 A N 1.829 124.715 122.820 0.110 0.000 2.609 14 A HA 0.352 4.669 4.320 -0.004 0.000 0.232 14 A C 0.448 178.107 177.584 0.124 0.000 1.041 14 A CA -0.437 51.650 52.037 0.084 0.000 0.753 14 A CB -0.399 18.667 19.000 0.110 0.000 0.966 14 A HN 0.915 nan 8.150 nan 0.000 0.510 15 V N 3.337 123.261 119.914 0.017 0.000 2.385 15 V HA 0.502 4.619 4.120 -0.004 0.000 0.269 15 V C 1.126 177.197 176.094 -0.037 0.000 1.043 15 V CA 0.298 62.609 62.300 0.019 0.000 0.906 15 V CB 0.804 32.606 31.823 -0.034 0.000 0.995 15 V HN 1.134 nan 8.190 nan 0.000 0.467 16 G N 3.480 112.234 108.800 -0.076 0.000 2.437 16 G HA2 0.502 4.459 3.960 -0.004 0.000 0.319 16 G HA3 0.502 4.459 3.960 -0.004 0.000 0.319 16 G C -0.009 174.804 174.900 -0.145 0.000 1.158 16 G CA -0.377 44.554 45.100 -0.281 0.000 0.899 16 G HN 0.642 nan 8.290 nan 0.000 0.502 17 S N -0.432 115.202 115.700 -0.110 0.000 2.608 17 S HA 0.250 4.718 4.470 -0.004 0.000 0.261 17 S C -0.177 174.439 174.600 0.026 0.000 1.314 17 S CA -0.349 57.837 58.200 -0.024 0.000 0.992 17 S CB 0.700 63.957 63.200 0.094 0.000 0.935 17 S HN 0.425 nan 8.310 nan 0.000 0.564 18 F N 2.957 122.855 119.950 -0.087 0.000 2.571 18 F HA 0.098 4.623 4.527 -0.004 0.000 0.384 18 F C 0.927 176.716 175.800 -0.018 0.000 1.058 18 F CA -0.469 57.503 58.000 -0.046 0.000 1.200 18 F CB -0.782 38.204 39.000 -0.024 0.000 1.077 18 F HN 0.561 nan 8.300 nan 0.000 0.558 19 N N 2.986 121.406 118.700 -0.466 0.000 2.721 19 N HA -0.201 4.537 4.740 -0.004 0.000 0.249 19 N C 0.412 175.819 175.510 -0.172 0.000 1.072 19 N CA 0.896 53.726 53.050 -0.367 0.000 0.710 19 N CB -1.285 36.919 38.487 -0.473 0.000 0.993 19 N HN 0.829 nan 8.380 nan 0.000 0.547 20 G N -0.119 108.601 108.800 -0.134 0.000 3.411 20 G HA2 0.541 4.499 3.960 -0.004 0.000 0.186 20 G HA3 0.541 4.499 3.960 -0.004 0.000 0.186 20 G C 1.132 175.933 174.900 -0.164 0.000 1.766 20 G CA 0.505 45.529 45.100 -0.125 0.000 0.971 20 G HN 0.313 nan 8.290 nan 0.000 0.590 21 A N -0.663 121.977 122.820 -0.300 0.000 1.972 21 A HA 0.165 4.482 4.320 -0.004 0.000 0.219 21 A C 1.617 179.088 177.584 -0.189 0.000 1.169 21 A CA 1.310 53.138 52.037 -0.349 0.000 0.635 21 A CB -0.424 18.203 19.000 -0.623 0.000 0.810 21 A HN 0.337 nan 8.150 nan 0.000 0.446 22 F N -0.653 119.263 119.950 -0.056 0.000 2.639 22 F HA 0.481 5.005 4.527 -0.005 0.000 0.300 22 F C 2.070 177.817 175.800 -0.089 0.000 1.109 22 F CA -0.859 57.089 58.000 -0.085 0.000 1.335 22 F CB -1.111 37.788 39.000 -0.169 0.000 1.014 22 F HN 0.221 nan 8.300 nan 0.000 0.537 23 A N 0.827 123.664 122.820 0.029 0.000 1.954 23 A HA -0.271 4.046 4.320 -0.004 0.000 0.222 23 A C 1.876 179.447 177.584 -0.022 0.000 1.199 23 A CA 2.292 54.299 52.037 -0.051 0.000 0.657 23 A CB -0.494 18.454 19.000 -0.087 0.000 0.823 23 A HN 0.396 nan 8.150 nan 0.000 0.463 24 N N -0.930 117.783 118.700 0.021 0.000 2.235 24 N HA 0.088 4.825 4.740 -0.004 0.000 0.231 24 N C -0.850 174.675 175.510 0.026 0.000 1.177 24 N CA 0.188 53.248 53.050 0.017 0.000 0.874 24 N CB 0.751 39.248 38.487 0.018 0.000 1.097 24 N HN 0.260 nan 8.380 nan 0.000 0.518 25 T N 2.756 117.327 114.554 0.028 0.000 2.781 25 T HA 0.324 4.672 4.350 -0.004 0.000 0.305 25 T C -2.518 172.112 174.700 -0.118 0.000 1.001 25 T CA -1.319 60.763 62.100 -0.031 0.000 0.950 25 T CB 1.836 70.668 68.868 -0.061 0.000 0.955 25 T HN -0.058 nan 8.240 nan 0.000 0.471 26 P HA 0.114 nan 4.420 nan 0.000 0.265 26 P C 0.714 177.870 177.300 -0.240 0.000 1.187 26 P CA -0.114 62.898 63.100 -0.146 0.000 0.766 26 P CB 0.500 32.096 31.700 -0.174 0.000 0.820 27 A N 3.728 126.472 122.820 -0.127 0.000 1.948 27 A HA -0.251 4.066 4.320 -0.004 0.000 0.220 27 A C 1.899 179.398 177.584 -0.141 0.000 1.177 27 A CA 1.843 53.796 52.037 -0.140 0.000 0.636 27 A CB -1.554 17.412 19.000 -0.056 0.000 0.815 27 A HN 0.804 nan 8.150 nan 0.000 0.449 28 H N -0.984 118.045 119.070 -0.067 0.000 2.491 28 H HA 0.020 4.573 4.556 -0.004 0.000 0.290 28 H C 1.436 176.746 175.328 -0.030 0.000 1.050 28 H CA 1.255 57.275 56.048 -0.047 0.000 1.309 28 H CB -0.368 29.379 29.762 -0.025 0.000 1.392 28 H HN 0.647 nan 8.280 nan 0.000 0.554 29 E N 1.039 120.959 120.200 -0.466 0.000 2.106 29 E HA -0.057 4.290 4.350 -0.004 0.000 0.192 29 E C 2.501 179.090 176.600 -0.019 0.000 0.984 29 E CA 0.846 57.148 56.400 -0.163 0.000 0.806 29 E CB 0.092 29.734 29.700 -0.097 0.000 0.750 29 E HN 0.435 nan 8.360 nan 0.000 0.458 30 L N 0.327 121.373 121.223 -0.296 0.000 2.141 30 L HA -0.069 4.268 4.340 -0.004 0.000 0.209 30 L C 2.527 179.301 176.870 -0.161 0.000 1.094 30 L CA 1.125 55.707 54.840 -0.430 0.000 0.763 30 L CB -0.471 41.196 42.059 -0.653 0.000 0.908 30 L HN 0.197 nan 8.230 nan 0.000 0.437 31 G N -0.631 108.107 108.800 -0.104 0.000 2.421 31 G HA2 -0.099 3.858 3.960 -0.004 0.000 0.217 31 G HA3 -0.099 3.858 3.960 -0.004 0.000 0.217 31 G C 1.757 176.653 174.900 -0.008 0.000 1.143 31 G CA 0.677 45.747 45.100 -0.050 0.000 0.784 31 G HN 0.429 nan 8.290 nan 0.000 0.541 32 A N 0.393 123.226 122.820 0.022 0.000 1.897 32 A HA 0.062 4.379 4.320 -0.004 0.000 0.215 32 A C 2.491 180.099 177.584 0.040 0.000 1.181 32 A CA 2.206 54.265 52.037 0.038 0.000 0.620 32 A CB -0.790 18.245 19.000 0.058 0.000 0.821 32 A HN 0.238 nan 8.150 nan 0.000 0.443 33 T N -0.115 114.483 114.554 0.074 0.000 2.788 33 T HA -0.114 4.233 4.350 -0.004 0.000 0.268 33 T C 1.835 176.568 174.700 0.054 0.000 1.044 33 T CA 1.697 63.847 62.100 0.084 0.000 1.139 33 T CB -0.333 68.667 68.868 0.219 0.000 0.867 33 T HN 0.170 nan 8.240 nan 0.000 0.454 34 V N 0.928 120.863 119.914 0.035 0.000 2.548 34 V HA -0.039 4.078 4.120 -0.004 0.000 0.249 34 V C 2.294 178.397 176.094 0.014 0.000 1.055 34 V CA 1.083 63.394 62.300 0.019 0.000 1.065 34 V CB -0.567 31.252 31.823 -0.006 0.000 0.681 34 V HN 0.466 nan 8.190 nan 0.000 0.462 35 I N -0.033 120.541 120.570 0.007 0.000 2.202 35 I HA -0.204 3.963 4.170 -0.004 0.000 0.242 35 I C 2.647 178.770 176.117 0.011 0.000 1.091 35 I CA 1.486 62.788 61.300 0.003 0.000 1.368 35 I CB -0.374 37.625 38.000 -0.001 0.000 1.058 35 I HN 0.224 nan 8.210 nan 0.000 0.410 36 S N 0.731 116.440 115.700 0.014 0.000 2.365 36 S HA -0.261 4.207 4.470 -0.004 0.000 0.225 36 S C 2.263 176.874 174.600 0.018 0.000 1.039 36 S CA 1.571 59.779 58.200 0.013 0.000 1.033 36 S CB -0.493 62.713 63.200 0.010 0.000 0.887 36 S HN 0.558 nan 8.310 nan 0.000 0.447 37 A N 1.353 124.188 122.820 0.024 0.000 1.883 37 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 37 A C 2.473 180.080 177.584 0.039 0.000 1.186 37 A CA 2.106 54.162 52.037 0.032 0.000 0.624 37 A CB -1.171 17.852 19.000 0.038 0.000 0.822 37 A HN 0.612 nan 8.150 nan 0.000 0.444 38 V N -2.874 117.062 119.914 0.037 0.000 2.548 38 V HA -0.120 3.997 4.120 -0.004 0.000 0.249 38 V C 2.181 178.293 176.094 0.030 0.000 1.055 38 V CA 1.589 63.914 62.300 0.042 0.000 1.065 38 V CB -0.937 30.905 31.823 0.032 0.000 0.681 38 V HN 0.242 nan 8.190 nan 0.000 0.462 39 L N 0.902 122.138 121.223 0.021 0.000 1.994 39 L HA -0.113 4.224 4.340 -0.004 0.000 0.208 39 L C 2.767 179.649 176.870 0.020 0.000 1.071 39 L CA 2.439 57.289 54.840 0.016 0.000 0.745 39 L CB -1.425 40.641 42.059 0.011 0.000 0.892 39 L HN 0.567 nan 8.230 nan 0.000 0.431 40 E N -0.578 119.635 120.200 0.022 0.000 2.085 40 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 40 E C 2.267 178.885 176.600 0.030 0.000 0.994 40 E CA 1.248 57.661 56.400 0.022 0.000 0.801 40 E CB 0.054 29.766 29.700 0.021 0.000 0.743 40 E HN 0.370 nan 8.360 nan 0.000 0.453 41 R N -0.690 119.835 120.500 0.041 0.000 2.193 41 R HA 0.057 4.395 4.340 -0.004 0.000 0.213 41 R C 1.987 178.316 176.300 0.048 0.000 1.055 41 R CA 0.718 56.851 56.100 0.056 0.000 0.995 41 R CB 0.141 30.494 30.300 0.090 0.000 0.893 41 R HN 0.107 nan 8.270 nan 0.000 0.459 42 A N 0.048 122.889 122.820 0.035 0.000 2.132 42 A HA 0.223 4.540 4.320 -0.004 0.000 0.213 42 A C 1.323 178.918 177.584 0.019 0.000 1.154 42 A CA 0.727 52.778 52.037 0.023 0.000 0.753 42 A CB 0.121 19.131 19.000 0.016 0.000 0.826 42 A HN 0.362 nan 8.150 nan 0.000 0.469 43 G N -1.030 107.781 108.800 0.019 0.000 2.212 43 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.255 43 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.255 43 G C -0.151 174.756 174.900 0.012 0.000 1.062 43 G CA 0.164 45.272 45.100 0.015 0.000 0.815 43 G HN 0.901 nan 8.290 nan 0.000 0.497 44 V N 0.086 120.007 119.914 0.012 0.000 2.540 44 V HA 0.838 4.955 4.120 -0.004 0.000 0.302 44 V C 0.686 176.785 176.094 0.009 0.000 1.035 44 V CA -0.432 61.873 62.300 0.009 0.000 0.873 44 V CB 1.784 33.612 31.823 0.008 0.000 0.992 44 V HN 1.192 nan 8.190 nan 0.000 0.428 45 A N 3.255 126.079 122.820 0.007 0.000 2.354 45 A HA 0.703 5.021 4.320 -0.004 0.000 0.269 45 A C 1.476 179.063 177.584 0.006 0.000 1.109 45 A CA 0.264 52.305 52.037 0.007 0.000 0.800 45 A CB 0.889 19.892 19.000 0.006 0.000 1.045 45 A HN 1.426 nan 8.150 nan 0.000 0.489 46 A N 2.541 125.365 122.820 0.006 0.000 1.958 46 A HA -0.088 4.229 4.320 -0.004 0.000 0.221 46 A C 2.243 179.831 177.584 0.006 0.000 1.178 46 A CA 2.614 54.654 52.037 0.006 0.000 0.642 46 A CB -1.304 17.699 19.000 0.006 0.000 0.816 46 A HN 1.572 nan 8.150 nan 0.000 0.453 47 G N -0.535 108.269 108.800 0.006 0.000 2.469 47 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.220 47 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.220 47 G C 1.311 176.215 174.900 0.007 0.000 1.136 47 G CA 1.103 46.207 45.100 0.007 0.000 0.759 47 G HN 0.717 nan 8.290 nan 0.000 0.562 48 E N -0.491 119.714 120.200 0.007 0.000 2.481 48 E HA 0.133 4.480 4.350 -0.004 0.000 0.195 48 E C 0.240 176.844 176.600 0.008 0.000 1.047 48 E CA -0.426 55.978 56.400 0.007 0.000 0.867 48 E CB 0.513 30.217 29.700 0.007 0.000 0.858 48 E HN 0.191 nan 8.360 nan 0.000 0.513 49 V N 2.563 122.482 119.914 0.007 0.000 2.439 49 V HA -0.034 4.083 4.120 -0.004 0.000 0.271 49 V C 0.790 176.891 176.094 0.012 0.000 1.040 49 V CA 0.316 62.620 62.300 0.006 0.000 1.002 49 V CB 0.770 32.595 31.823 0.003 0.000 1.000 49 V HN 0.230 nan 8.190 nan 0.000 0.477 50 N N 3.471 122.180 118.700 0.015 0.000 2.250 50 N HA 0.004 4.741 4.740 -0.004 0.000 0.181 50 N C 0.526 176.058 175.510 0.037 0.000 1.017 50 N CA 0.664 53.729 53.050 0.025 0.000 0.866 50 N CB 0.412 38.915 38.487 0.027 0.000 0.985 50 N HN 0.793 nan 8.380 nan 0.000 0.429 51 E N -0.320 119.899 120.200 0.031 0.000 2.372 51 E HA 0.336 4.684 4.350 -0.004 0.000 0.279 51 E C -1.897 174.695 176.600 -0.014 0.000 0.946 51 E CA -0.518 55.907 56.400 0.042 0.000 0.769 51 E CB 2.059 31.822 29.700 0.104 0.000 1.230 51 E HN -0.273 nan 8.360 nan 0.000 0.442 52 V N 4.723 124.612 119.914 -0.042 0.000 2.384 52 V HA 0.457 4.574 4.120 -0.004 0.000 0.287 52 V C -0.323 175.605 176.094 -0.276 0.000 1.020 52 V CA -0.478 61.753 62.300 -0.116 0.000 0.850 52 V CB 1.198 32.979 31.823 -0.070 0.000 0.987 52 V HN 0.525 nan 8.190 nan 0.000 0.436 53 I N 6.578 126.909 120.570 -0.400 0.000 2.382 53 I HA 0.464 4.631 4.170 -0.004 0.000 0.285 53 I C -0.780 175.045 176.117 -0.487 0.000 1.007 53 I CA -0.257 60.595 61.300 -0.747 0.000 1.142 53 I CB 1.358 38.809 38.000 -0.916 0.000 1.289 53 I HN 0.340 nan 8.210 nan 0.000 0.453 54 L N 5.775 126.757 121.223 -0.401 0.000 2.319 54 L HA 0.541 4.878 4.340 -0.004 0.000 0.281 54 L C 0.720 177.474 176.870 -0.193 0.000 1.005 54 L CA -0.656 54.043 54.840 -0.236 0.000 0.828 54 L CB 1.802 43.773 42.059 -0.147 0.000 1.227 54 L HN 0.651 nan 8.230 nan 0.000 0.415 55 G N 2.492 111.195 108.800 -0.162 0.000 2.313 55 G HA2 0.279 4.236 3.960 -0.004 0.000 0.250 55 G HA3 0.279 4.236 3.960 -0.004 0.000 0.250 55 G C -0.644 174.213 174.900 -0.072 0.000 1.281 55 G CA 0.068 45.107 45.100 -0.101 0.000 0.917 55 G HN 0.640 nan 8.290 nan 0.000 0.501 56 Q N 1.653 121.426 119.800 -0.045 0.000 2.309 56 Q HA 0.410 4.748 4.340 -0.004 0.000 0.273 56 Q C -0.396 175.594 176.000 -0.018 0.000 1.040 56 Q CA -0.848 54.934 55.803 -0.035 0.000 0.834 56 Q CB 2.179 30.902 28.738 -0.025 0.000 1.345 56 Q HN 0.272 nan 8.270 nan 0.000 0.414 57 V N 3.425 123.325 119.914 -0.023 0.000 3.085 57 V HA 0.144 4.261 4.120 -0.004 0.000 0.245 57 V C 0.484 176.572 176.094 -0.010 0.000 1.114 57 V CA 0.453 62.744 62.300 -0.015 0.000 1.108 57 V CB 0.392 32.201 31.823 -0.023 0.000 0.798 57 V HN 0.669 nan 8.190 nan 0.000 0.471 58 L N 2.628 123.846 121.223 -0.008 0.000 2.581 58 L HA 0.353 4.690 4.340 -0.004 0.000 0.241 58 L C -1.927 174.950 176.870 0.012 0.000 1.265 58 L CA -0.785 54.057 54.840 0.003 0.000 0.954 58 L CB 1.321 43.384 42.059 0.008 0.000 1.269 58 L HN 0.145 nan 8.230 nan 0.000 0.475 59 P HA 0.080 nan 4.420 nan 0.000 0.261 59 P C 0.604 177.919 177.300 0.026 0.000 1.268 59 P CA 0.038 63.151 63.100 0.021 0.000 0.833 59 P CB 0.489 32.199 31.700 0.018 0.000 1.231 60 A N 0.713 123.548 122.820 0.024 0.000 2.545 60 A HA 0.428 4.745 4.320 -0.004 0.000 0.253 60 A C 1.560 179.166 177.584 0.036 0.000 1.074 60 A CA 0.830 52.883 52.037 0.027 0.000 0.760 60 A CB -1.161 17.854 19.000 0.024 0.000 1.005 60 A HN 0.373 nan 8.150 nan 0.000 0.506 61 G N 1.681 110.501 108.800 0.034 0.000 2.217 61 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.246 61 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.246 61 G C 0.784 175.708 174.900 0.040 0.000 0.990 61 G CA 0.748 45.871 45.100 0.038 0.000 0.627 61 G HN 0.828 nan 8.290 nan 0.000 0.522 62 E N 0.381 120.606 120.200 0.042 0.000 2.371 62 E HA 0.416 4.763 4.350 -0.004 0.000 0.194 62 E C 1.396 178.003 176.600 0.013 0.000 1.012 62 E CA 1.226 57.658 56.400 0.054 0.000 0.860 62 E CB -0.016 29.732 29.700 0.079 0.000 0.811 62 E HN 1.727 nan 8.360 nan 0.000 0.502 63 G N 0.466 109.266 108.800 0.001 0.000 2.525 63 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.685 63 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.685 63 G C -1.076 173.808 174.900 -0.027 0.000 1.290 63 G CA -0.639 44.449 45.100 -0.020 0.000 0.915 63 G HN 0.179 nan 8.290 nan 0.000 0.548 64 Q N 0.388 120.170 119.800 -0.029 0.000 2.264 64 Q HA 0.145 4.482 4.340 -0.004 0.000 0.296 64 Q C 0.955 176.936 176.000 -0.031 0.000 1.103 64 Q CA 0.920 56.709 55.803 -0.022 0.000 0.967 64 Q CB 0.062 28.788 28.738 -0.021 0.000 1.090 64 Q HN 0.917 nan 8.270 nan 0.000 0.379 65 N N 3.687 122.382 118.700 -0.009 0.000 2.629 65 N HA -0.169 4.568 4.740 -0.004 0.000 0.278 65 N C -2.299 173.197 175.510 -0.023 0.000 1.102 65 N CA 0.004 53.056 53.050 0.005 0.000 0.759 65 N CB -0.104 38.399 38.487 0.028 0.000 0.911 65 N HN 0.397 nan 8.380 nan 0.000 0.553 66 P HA -0.244 nan 4.420 nan 0.000 0.218 66 P C 1.237 178.529 177.300 -0.014 0.000 1.152 66 P CA 2.380 65.454 63.100 -0.043 0.000 0.857 66 P CB -0.101 31.613 31.700 0.022 0.000 0.787 67 A N -0.175 122.641 122.820 -0.006 0.000 1.884 67 A HA -0.303 4.014 4.320 -0.004 0.000 0.219 67 A C 2.423 180.000 177.584 -0.010 0.000 1.197 67 A CA 2.640 54.666 52.037 -0.018 0.000 0.637 67 A CB -1.308 17.679 19.000 -0.023 0.000 0.827 67 A HN 0.037 nan 8.150 nan 0.000 0.450 68 R N -0.040 120.461 120.500 0.002 0.000 2.091 68 R HA -0.156 4.181 4.340 -0.004 0.000 0.238 68 R C 2.297 178.583 176.300 -0.024 0.000 1.136 68 R CA 2.293 58.393 56.100 0.000 0.000 0.959 68 R CB -0.712 29.591 30.300 0.006 0.000 0.856 68 R HN 0.753 nan 8.270 nan 0.000 0.437 69 Q N -0.648 119.113 119.800 -0.066 0.000 2.016 69 Q HA -0.075 4.263 4.340 -0.004 0.000 0.200 69 Q C 2.170 178.168 176.000 -0.002 0.000 0.978 69 Q CA 1.609 57.341 55.803 -0.119 0.000 0.833 69 Q CB -0.332 28.160 28.738 -0.409 0.000 0.895 69 Q HN 0.442 nan 8.270 nan 0.000 0.427 70 A N 1.657 124.510 122.820 0.055 0.000 1.869 70 A HA -0.297 4.021 4.320 -0.004 0.000 0.218 70 A C 2.381 179.989 177.584 0.040 0.000 1.203 70 A CA 2.278 54.366 52.037 0.085 0.000 0.638 70 A CB -1.232 17.798 19.000 0.051 0.000 0.831 70 A HN 0.448 nan 8.150 nan 0.000 0.450 71 A N -1.209 121.619 122.820 0.014 0.000 1.892 71 A HA -0.195 4.122 4.320 -0.004 0.000 0.218 71 A C 2.276 179.868 177.584 0.013 0.000 1.188 71 A CA 2.277 54.319 52.037 0.007 0.000 0.631 71 A CB -0.539 18.462 19.000 0.001 0.000 0.822 71 A HN 0.505 nan 8.150 nan 0.000 0.447 72 M N -0.938 118.669 119.600 0.012 0.000 2.067 72 M HA -0.132 4.346 4.480 -0.004 0.000 0.260 72 M C 2.219 178.531 176.300 0.020 0.000 1.069 72 M CA 2.079 57.386 55.300 0.012 0.000 1.117 72 M CB -1.044 31.558 32.600 0.003 0.000 1.334 72 M HN 0.532 nan 8.290 nan 0.000 0.407 73 K N 0.540 120.961 120.400 0.036 0.000 2.113 73 K HA -0.129 4.189 4.320 -0.004 0.000 0.208 73 K C 1.788 178.406 176.600 0.031 0.000 1.047 73 K CA 1.708 58.023 56.287 0.046 0.000 0.928 73 K CB -0.162 32.392 32.500 0.090 0.000 0.716 73 K HN 0.285 nan 8.250 nan 0.000 0.446 74 A N -0.283 122.555 122.820 0.029 0.000 2.178 74 A HA 0.045 4.362 4.320 -0.004 0.000 0.218 74 A C 1.571 179.162 177.584 0.011 0.000 1.157 74 A CA 1.410 53.458 52.037 0.018 0.000 0.689 74 A CB -0.726 18.283 19.000 0.015 0.000 0.787 74 A HN 0.646 nan 8.150 nan 0.000 0.465 75 G N -2.349 106.458 108.800 0.011 0.000 2.175 75 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.244 75 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.244 75 G C 0.209 175.114 174.900 0.008 0.000 0.982 75 G CA 0.032 45.137 45.100 0.008 0.000 0.641 75 G HN 0.839 nan 8.290 nan 0.000 0.527 76 V N 3.394 123.313 119.914 0.008 0.000 2.655 76 V HA 0.354 4.471 4.120 -0.004 0.000 0.300 76 V C -0.617 175.482 176.094 0.009 0.000 1.044 76 V CA -0.445 61.860 62.300 0.008 0.000 1.095 76 V CB 0.920 32.747 31.823 0.007 0.000 0.952 76 V HN 0.339 nan 8.190 nan 0.000 0.485 77 P HA 0.130 nan 4.420 nan 0.000 0.276 77 P C 0.310 177.616 177.300 0.010 0.000 1.252 77 P CA -0.533 62.572 63.100 0.009 0.000 0.802 77 P CB 0.630 32.335 31.700 0.008 0.000 1.035 78 Q N 0.187 119.992 119.800 0.009 0.000 2.364 78 Q HA -0.179 4.158 4.340 -0.004 0.000 0.209 78 Q C 0.826 176.833 176.000 0.012 0.000 0.977 78 Q CA 1.537 57.346 55.803 0.009 0.000 0.885 78 Q CB -0.369 28.373 28.738 0.006 0.000 0.941 78 Q HN 0.346 nan 8.270 nan 0.000 0.464 79 E N 1.651 121.858 120.200 0.011 0.000 2.112 79 E HA 0.101 4.449 4.350 -0.004 0.000 0.190 79 E C 0.705 177.315 176.600 0.018 0.000 0.979 79 E CA 0.807 57.215 56.400 0.013 0.000 0.814 79 E CB -0.128 29.578 29.700 0.010 0.000 0.762 79 E HN 0.526 nan 8.360 nan 0.000 0.460 80 A N 0.768 123.600 122.820 0.020 0.000 2.387 80 A HA 0.333 4.650 4.320 -0.004 0.000 0.251 80 A C 0.680 178.288 177.584 0.040 0.000 1.113 80 A CA 0.461 52.515 52.037 0.028 0.000 0.794 80 A CB -0.052 18.963 19.000 0.024 0.000 1.069 80 A HN 0.234 nan 8.150 nan 0.000 0.506 81 T N -2.852 111.738 114.554 0.061 0.000 2.910 81 T HA 0.834 5.181 4.350 -0.004 0.000 0.287 81 T C -0.502 174.274 174.700 0.126 0.000 1.050 81 T CA -0.151 62.005 62.100 0.093 0.000 1.011 81 T CB 1.793 70.727 68.868 0.110 0.000 1.195 81 T HN 2.196 nan 8.240 nan 0.000 0.540 82 A N 1.007 123.940 122.820 0.188 0.000 2.577 82 A HA 0.711 5.028 4.320 -0.004 0.000 0.297 82 A C -1.762 176.006 177.584 0.306 0.000 1.060 82 A CA -1.087 51.051 52.037 0.169 0.000 0.697 82 A CB 1.175 20.209 19.000 0.056 0.000 1.281 82 A HN 1.195 nan 8.150 nan 0.000 0.402 83 W N 0.967 122.255 121.300 -0.019 0.000 3.066 83 W HA 0.746 5.405 4.660 -0.002 0.000 0.330 83 W C -0.328 176.179 176.519 -0.020 0.000 1.253 83 W CA -0.879 56.454 57.345 -0.019 0.000 1.187 83 W CB 0.928 30.377 29.460 -0.019 0.000 1.434 83 W HN 1.338 nan 8.180 nan 0.000 0.572 84 G N 1.145 110.066 108.800 0.202 0.000 2.454 84 G HA2 0.794 4.752 3.960 -0.004 0.000 0.329 84 G HA3 0.794 4.752 3.960 -0.004 0.000 0.329 84 G C -1.215 173.797 174.900 0.188 0.000 1.177 84 G CA -1.066 44.068 45.100 0.057 0.000 0.951 84 G HN 0.540 nan 8.290 nan 0.000 0.485 85 M N -0.261 119.381 119.600 0.069 0.000 2.631 85 M HA 0.643 5.120 4.480 -0.004 0.000 0.288 85 M C -1.187 175.146 176.300 0.055 0.000 1.260 85 M CA -1.266 54.112 55.300 0.131 0.000 0.842 85 M CB 2.251 34.957 32.600 0.176 0.000 1.743 85 M HN 0.328 nan 8.290 nan 0.000 0.461 86 N N 0.831 119.571 118.700 0.066 0.000 2.540 86 N HA 0.341 5.079 4.740 -0.004 0.000 0.275 86 N C -1.749 173.791 175.510 0.050 0.000 1.053 86 N CA -0.112 52.963 53.050 0.040 0.000 0.876 86 N CB 1.517 40.023 38.487 0.032 0.000 1.284 86 N HN 0.904 nan 8.380 nan 0.000 0.518 87 Q N 5.393 125.221 119.800 0.046 0.000 2.318 87 Q HA 0.328 4.665 4.340 -0.004 0.000 0.371 87 Q C 0.141 176.177 176.000 0.060 0.000 0.896 87 Q CA -0.343 55.497 55.803 0.062 0.000 1.134 87 Q CB -0.027 28.756 28.738 0.076 0.000 1.329 87 Q HN 0.788 nan 8.270 nan 0.000 0.413 88 L N -2.226 119.024 121.223 0.044 0.000 6.519 88 L HA -0.528 3.810 4.340 -0.004 0.000 0.053 88 L C 1.435 178.334 176.870 0.048 0.000 1.992 88 L CA 1.342 56.209 54.840 0.045 0.000 1.661 88 L CB -1.687 40.411 42.059 0.066 0.000 2.744 88 L HN 0.449 nan 8.230 nan 0.000 1.041 89 C N 0.285 119.643 119.300 0.096 0.000 2.411 89 C HA -0.098 4.359 4.460 -0.004 0.000 0.279 89 C C 2.443 177.496 174.990 0.105 0.000 1.288 89 C CA 0.865 59.966 59.018 0.139 0.000 1.764 89 C CB -1.877 26.012 27.740 0.248 0.000 1.974 89 C HN 0.887 nan 8.230 nan 0.000 0.498 90 G N 0.411 109.267 108.800 0.094 0.000 2.598 90 G HA2 -0.073 3.884 3.960 -0.004 0.000 0.215 90 G HA3 -0.073 3.884 3.960 -0.004 0.000 0.215 90 G C 1.616 176.543 174.900 0.045 0.000 1.131 90 G CA 0.943 46.093 45.100 0.083 0.000 0.785 90 G HN 0.561 nan 8.290 nan 0.000 0.539 91 S N 0.977 116.691 115.700 0.024 0.000 2.359 91 S HA -0.140 4.328 4.470 -0.004 0.000 0.222 91 S C 2.573 177.149 174.600 -0.039 0.000 1.038 91 S CA 1.370 59.566 58.200 -0.007 0.000 1.051 91 S CB -0.848 62.342 63.200 -0.017 0.000 0.944 91 S HN 0.509 nan 8.310 nan 0.000 0.433 92 G N 0.861 109.637 108.800 -0.040 0.000 2.485 92 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.221 92 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.221 92 G C 1.367 176.236 174.900 -0.052 0.000 1.115 92 G CA 1.081 46.148 45.100 -0.054 0.000 0.751 92 G HN 0.404 nan 8.290 nan 0.000 0.567 93 L N -0.471 120.735 121.223 -0.027 0.000 2.221 93 L HA 0.411 4.749 4.340 -0.004 0.000 0.202 93 L C 2.593 179.415 176.870 -0.080 0.000 1.074 93 L CA 0.969 55.792 54.840 -0.027 0.000 0.795 93 L CB -0.274 41.801 42.059 0.026 0.000 0.960 93 L HN 0.104 nan 8.230 nan 0.000 0.458 94 R N 0.461 120.916 120.500 -0.075 0.000 2.127 94 R HA -0.091 4.246 4.340 -0.004 0.000 0.238 94 R C 2.086 178.259 176.300 -0.212 0.000 1.134 94 R CA 1.547 57.552 56.100 -0.159 0.000 0.975 94 R CB -0.775 29.488 30.300 -0.062 0.000 0.865 94 R HN 0.487 nan 8.270 nan 0.000 0.447 95 A N -0.399 122.315 122.820 -0.176 0.000 1.908 95 A HA -0.139 4.178 4.320 -0.004 0.000 0.218 95 A C 2.256 179.703 177.584 -0.229 0.000 1.181 95 A CA 1.913 53.808 52.037 -0.235 0.000 0.627 95 A CB -0.719 18.135 19.000 -0.243 0.000 0.818 95 A HN 0.180 nan 8.150 nan 0.000 0.445 96 V N -0.217 119.584 119.914 -0.189 0.000 2.295 96 V HA -0.229 3.888 4.120 -0.004 0.000 0.246 96 V C 3.021 178.974 176.094 -0.236 0.000 1.049 96 V CA 1.933 64.131 62.300 -0.170 0.000 1.024 96 V CB -1.413 30.342 31.823 -0.113 0.000 0.648 96 V HN 0.612 nan 8.190 nan 0.000 0.447 97 A N -0.150 122.451 122.820 -0.364 0.000 1.902 97 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 97 A C 2.225 179.488 177.584 -0.536 0.000 1.181 97 A CA 1.711 53.352 52.037 -0.659 0.000 0.623 97 A CB -0.549 17.640 19.000 -1.352 0.000 0.818 97 A HN 0.506 nan 8.150 nan 0.000 0.443 98 L N -0.745 120.249 121.223 -0.381 0.000 2.141 98 L HA -0.087 4.250 4.340 -0.004 0.000 0.209 98 L C 2.754 179.576 176.870 -0.079 0.000 1.094 98 L CA 0.895 55.637 54.840 -0.164 0.000 0.763 98 L CB -0.569 41.468 42.059 -0.037 0.000 0.908 98 L HN 0.489 nan 8.230 nan 0.000 0.437 99 G N -0.604 108.116 108.800 -0.132 0.000 2.408 99 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.217 99 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.217 99 G C 1.612 176.472 174.900 -0.066 0.000 1.150 99 G CA 0.443 45.492 45.100 -0.087 0.000 0.776 99 G HN 0.182 nan 8.290 nan 0.000 0.542 100 M N 0.254 119.790 119.600 -0.106 0.000 2.159 100 M HA -0.076 4.401 4.480 -0.004 0.000 0.263 100 M C 2.495 178.776 176.300 -0.032 0.000 1.063 100 M CA 1.461 56.718 55.300 -0.072 0.000 1.110 100 M CB -0.374 32.164 32.600 -0.103 0.000 1.374 100 M HN 0.308 nan 8.290 nan 0.000 0.411 101 Q N -0.307 119.468 119.800 -0.041 0.000 2.119 101 Q HA -0.192 4.145 4.340 -0.004 0.000 0.201 101 Q C 2.021 178.040 176.000 0.031 0.000 0.972 101 Q CA 1.269 57.080 55.803 0.014 0.000 0.847 101 Q CB -0.073 28.679 28.738 0.023 0.000 0.903 101 Q HN 0.539 nan 8.270 nan 0.000 0.433 102 Q N 0.424 120.245 119.800 0.035 0.000 2.096 102 Q HA -0.149 4.189 4.340 -0.004 0.000 0.204 102 Q C 2.069 178.089 176.000 0.033 0.000 0.982 102 Q CA 1.383 57.215 55.803 0.049 0.000 0.850 102 Q CB -0.288 28.491 28.738 0.070 0.000 0.901 102 Q HN 0.465 nan 8.270 nan 0.000 0.422 103 I N 0.478 121.061 120.570 0.021 0.000 2.233 103 I HA -0.159 4.008 4.170 -0.004 0.000 0.243 103 I C 2.322 178.451 176.117 0.020 0.000 1.093 103 I CA 0.973 62.283 61.300 0.017 0.000 1.380 103 I CB -0.521 37.484 38.000 0.009 0.000 1.067 103 I HN 0.036 nan 8.210 nan 0.000 0.413 104 A N 0.565 123.399 122.820 0.023 0.000 2.024 104 A HA -0.206 4.111 4.320 -0.004 0.000 0.220 104 A C 2.222 179.824 177.584 0.030 0.000 1.164 104 A CA 2.271 54.325 52.037 0.029 0.000 0.643 104 A CB -1.134 17.890 19.000 0.040 0.000 0.806 104 A HN 0.537 nan 8.150 nan 0.000 0.451 105 T N -4.818 109.754 114.554 0.031 0.000 3.163 105 T HA 0.437 4.784 4.350 -0.004 0.000 0.252 105 T C 1.192 175.905 174.700 0.022 0.000 1.056 105 T CA 0.936 63.053 62.100 0.028 0.000 0.947 105 T CB -0.003 68.883 68.868 0.031 0.000 1.016 105 T HN 1.683 nan 8.240 nan 0.000 0.554 106 G N 1.510 110.323 108.800 0.021 0.000 2.143 106 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.249 106 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.249 106 G C 0.447 175.358 174.900 0.018 0.000 0.981 106 G CA 0.267 45.378 45.100 0.018 0.000 0.665 106 G HN 0.557 nan 8.290 nan 0.000 0.528 107 D N 0.270 120.683 120.400 0.022 0.000 2.360 107 D HA 0.484 5.121 4.640 -0.004 0.000 0.210 107 D C 1.147 177.463 176.300 0.028 0.000 1.047 107 D CA 1.257 55.270 54.000 0.023 0.000 0.854 107 D CB 0.680 41.495 40.800 0.025 0.000 0.936 107 D HN 1.015 nan 8.370 nan 0.000 0.514 108 A N -0.701 122.135 122.820 0.027 0.000 2.605 108 A HA 0.505 4.823 4.320 -0.004 0.000 0.294 108 A C 0.206 177.802 177.584 0.020 0.000 1.062 108 A CA -0.433 51.620 52.037 0.027 0.000 0.682 108 A CB 1.287 20.309 19.000 0.038 0.000 1.278 108 A HN -0.116 nan 8.150 nan 0.000 0.410 109 S N -0.192 115.518 115.700 0.016 0.000 2.545 109 S HA 0.405 4.872 4.470 -0.004 0.000 0.232 109 S C 0.315 174.920 174.600 0.008 0.000 1.070 109 S CA 0.597 58.804 58.200 0.012 0.000 0.923 109 S CB 0.086 63.292 63.200 0.011 0.000 0.806 109 S HN 0.559 nan 8.310 nan 0.000 0.506 110 I N 2.356 122.931 120.570 0.008 0.000 2.534 110 I HA 0.423 4.590 4.170 -0.004 0.000 0.288 110 I C -1.538 174.579 176.117 -0.001 0.000 1.077 110 I CA -0.422 60.880 61.300 0.002 0.000 1.051 110 I CB 2.091 40.093 38.000 0.003 0.000 1.234 110 I HN 0.050 nan 8.210 nan 0.000 0.425 111 I N 6.555 127.119 120.570 -0.011 0.000 2.533 111 I HA 0.391 4.558 4.170 -0.004 0.000 0.290 111 I C -0.395 175.698 176.117 -0.039 0.000 1.056 111 I CA -0.769 60.517 61.300 -0.024 0.000 1.057 111 I CB 2.397 40.379 38.000 -0.030 0.000 1.240 111 I HN 0.119 nan 8.210 nan 0.000 0.423 112 V N 5.332 125.215 119.914 -0.052 0.000 2.394 112 V HA 0.806 4.923 4.120 -0.004 0.000 0.282 112 V C 0.301 176.333 176.094 -0.102 0.000 1.031 112 V CA -0.326 61.938 62.300 -0.060 0.000 0.881 112 V CB 1.386 33.181 31.823 -0.046 0.000 0.982 112 V HN 0.904 nan 8.190 nan 0.000 0.451 113 A N 3.523 126.281 122.820 -0.105 0.000 2.556 113 A HA 1.068 5.385 4.320 -0.004 0.000 0.294 113 A C 0.094 177.606 177.584 -0.120 0.000 1.091 113 A CA 0.017 51.964 52.037 -0.150 0.000 0.704 113 A CB 2.085 20.989 19.000 -0.159 0.000 1.300 113 A HN 1.738 nan 8.150 nan 0.000 0.406 114 G N -1.140 107.575 108.800 -0.141 0.000 2.288 114 G HA2 0.606 4.563 3.960 -0.004 0.000 0.227 114 G HA3 0.606 4.563 3.960 -0.004 0.000 0.227 114 G C -0.121 174.711 174.900 -0.113 0.000 1.339 114 G CA 0.252 45.290 45.100 -0.103 0.000 1.057 114 G HN 2.265 nan 8.290 nan 0.000 0.470 115 G N -1.013 107.735 108.800 -0.087 0.000 2.682 115 G HA2 0.899 4.857 3.960 -0.004 0.000 0.290 115 G HA3 0.899 4.857 3.960 -0.004 0.000 0.290 115 G C -0.652 174.199 174.900 -0.083 0.000 1.425 115 G CA 0.183 45.230 45.100 -0.089 0.000 0.807 115 G HN 1.802 nan 8.290 nan 0.000 0.482 116 M N -1.005 118.545 119.600 -0.083 0.000 2.603 116 M HA 0.897 5.374 4.480 -0.004 0.000 0.275 116 M C -1.768 174.483 176.300 -0.081 0.000 1.226 116 M CA -0.948 54.298 55.300 -0.090 0.000 0.870 116 M CB 2.686 35.231 32.600 -0.091 0.000 1.716 116 M HN 0.522 nan 8.290 nan 0.000 0.482 117 E N 0.652 120.799 120.200 -0.088 0.000 2.451 117 E HA 0.456 4.804 4.350 -0.004 0.000 0.295 117 E C -2.037 174.530 176.600 -0.055 0.000 0.966 117 E CA -0.138 56.222 56.400 -0.066 0.000 0.808 117 E CB 2.279 31.931 29.700 -0.081 0.000 1.242 117 E HN 0.757 nan 8.360 nan 0.000 0.412 118 S N 5.395 121.078 115.700 -0.029 0.000 2.577 118 S HA 0.322 4.790 4.470 -0.004 0.000 0.294 118 S C 0.641 175.269 174.600 0.047 0.000 1.161 118 S CA -0.426 57.774 58.200 0.001 0.000 1.143 118 S CB 0.238 63.426 63.200 -0.020 0.000 0.991 118 S HN 0.704 nan 8.310 nan 0.000 0.475 119 M N 2.450 122.105 119.600 0.092 0.000 2.288 119 M HA -0.023 4.454 4.480 -0.004 0.000 0.266 119 M C 2.258 178.734 176.300 0.294 0.000 1.072 119 M CA 0.894 56.300 55.300 0.177 0.000 1.132 119 M CB -0.435 32.270 32.600 0.175 0.000 1.386 119 M HN 0.601 nan 8.290 nan 0.000 0.432 120 S N 0.685 116.494 115.700 0.181 0.000 2.365 120 S HA -0.113 4.354 4.470 -0.004 0.000 0.225 120 S C 1.775 176.370 174.600 -0.008 0.000 1.039 120 S CA 1.293 59.460 58.200 -0.056 0.000 1.033 120 S CB -0.181 62.944 63.200 -0.125 0.000 0.887 120 S HN 0.433 nan 8.310 nan 0.000 0.447 121 M N 0.942 120.560 119.600 0.030 0.000 2.595 121 M HA 0.257 4.734 4.480 -0.004 0.000 0.248 121 M C 0.836 177.177 176.300 0.068 0.000 1.119 121 M CA -0.117 55.204 55.300 0.035 0.000 1.079 121 M CB -1.498 31.116 32.600 0.023 0.000 1.472 121 M HN 0.184 nan 8.290 nan 0.000 0.501 122 A N 3.711 126.588 122.820 0.096 0.000 2.561 122 A HA 0.236 4.553 4.320 -0.004 0.000 0.251 122 A C -1.896 175.767 177.584 0.132 0.000 1.062 122 A CA -0.601 51.496 52.037 0.100 0.000 0.761 122 A CB -0.868 18.195 19.000 0.105 0.000 0.986 122 A HN 0.182 nan 8.150 nan 0.000 0.510 123 P HA 0.383 nan 4.420 nan 0.000 0.284 123 P C -0.753 176.678 177.300 0.219 0.000 1.292 123 P CA -0.343 62.858 63.100 0.168 0.000 0.800 123 P CB 0.642 32.410 31.700 0.112 0.000 1.188 124 H N -1.408 117.699 119.070 0.061 0.000 2.472 124 H HA 0.482 5.036 4.556 -0.004 0.000 0.335 124 H C 0.142 175.510 175.328 0.067 0.000 1.136 124 H CA -0.169 55.919 56.048 0.068 0.000 1.264 124 H CB 0.518 30.323 29.762 0.073 0.000 1.486 124 H HN 0.614 nan 8.280 nan 0.000 0.517 125 C N 1.026 120.410 119.300 0.139 0.000 3.080 125 C HA 1.011 5.469 4.460 -0.004 0.000 0.307 125 C C -0.688 174.368 174.990 0.111 0.000 1.311 125 C CA -0.645 58.438 59.018 0.109 0.000 1.533 125 C CB 0.844 28.623 27.740 0.065 0.000 1.970 125 C HN 0.992 nan 8.230 nan 0.000 0.467 126 A N 0.273 123.145 122.820 0.086 0.000 2.574 126 A HA 0.687 5.005 4.320 -0.004 0.000 0.297 126 A C -1.252 176.336 177.584 0.007 0.000 1.062 126 A CA -0.258 51.807 52.037 0.047 0.000 0.686 126 A CB 0.883 19.907 19.000 0.040 0.000 1.285 126 A HN 1.271 nan 8.150 nan 0.000 0.403 127 H N 2.961 121.968 119.070 -0.106 0.000 2.820 127 H HA 0.494 5.048 4.556 -0.003 0.000 0.278 127 H C -0.821 174.399 175.328 -0.180 0.000 1.142 127 H CA -0.109 55.873 56.048 -0.111 0.000 1.346 127 H CB 0.474 30.189 29.762 -0.078 0.000 1.438 127 H HN 0.511 nan 8.280 nan 0.000 0.473 128 L N 5.260 126.186 121.223 -0.494 0.000 3.122 128 L HA 0.241 4.578 4.340 -0.004 0.000 0.274 128 L C 2.089 178.714 176.870 -0.408 0.000 1.222 128 L CA -0.167 54.386 54.840 -0.479 0.000 1.028 128 L CB 0.235 42.068 42.059 -0.376 0.000 1.386 128 L HN 0.510 nan 8.230 nan 0.000 0.578 129 R N 0.596 120.775 120.500 -0.535 0.000 2.092 129 R HA -0.052 4.286 4.340 -0.004 0.000 0.231 129 R C 2.230 178.405 176.300 -0.209 0.000 1.119 129 R CA 1.454 57.382 56.100 -0.288 0.000 0.970 129 R CB -0.321 29.876 30.300 -0.171 0.000 0.864 129 R HN 0.413 nan 8.270 nan 0.000 0.440 130 G N 0.339 108.988 108.800 -0.252 0.000 2.471 130 G HA2 0.105 4.062 3.960 -0.004 0.000 0.219 130 G HA3 0.105 4.062 3.960 -0.004 0.000 0.219 130 G C 0.450 175.288 174.900 -0.104 0.000 1.125 130 G CA 0.570 45.596 45.100 -0.122 0.000 0.775 130 G HN 0.594 nan 8.290 nan 0.000 0.548 131 G N -1.587 107.128 108.800 -0.142 0.000 3.039 131 G HA2 0.041 3.999 3.960 -0.004 0.000 0.686 131 G HA3 0.041 3.999 3.960 -0.004 0.000 0.686 131 G C -0.632 174.217 174.900 -0.085 0.000 1.066 131 G CA -0.468 44.573 45.100 -0.098 0.000 0.774 131 G HN 0.733 nan 8.290 nan 0.000 0.591 132 V N 4.882 124.755 119.914 -0.067 0.000 2.339 132 V HA 0.202 4.319 4.120 -0.004 0.000 0.261 132 V C 1.588 177.703 176.094 0.034 0.000 1.058 132 V CA -0.253 62.047 62.300 -0.000 0.000 0.897 132 V CB 1.153 33.029 31.823 0.088 0.000 1.052 132 V HN 0.781 nan 8.190 nan 0.000 0.480 133 K N 3.498 123.911 120.400 0.023 0.000 2.026 133 K HA 0.067 4.385 4.320 -0.004 0.000 0.208 133 K C 0.502 177.125 176.600 0.038 0.000 1.048 133 K CA 1.405 57.706 56.287 0.024 0.000 0.929 133 K CB 0.144 32.653 32.500 0.016 0.000 0.713 133 K HN 0.604 nan 8.250 nan 0.000 0.439 134 M N -1.512 118.117 119.600 0.048 0.000 2.373 134 M HA 0.365 4.842 4.480 -0.004 0.000 0.290 134 M C -1.242 175.092 176.300 0.056 0.000 1.143 134 M CA 0.170 55.497 55.300 0.046 0.000 0.949 134 M CB 2.210 34.829 32.600 0.031 0.000 1.756 134 M HN 0.404 nan 8.290 nan 0.000 0.494 135 G N 2.665 111.496 108.800 0.052 0.000 2.566 135 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.599 135 G HA3 -0.059 3.898 3.960 -0.004 0.000 0.599 135 G C -1.894 173.041 174.900 0.059 0.000 1.292 135 G CA -0.727 44.403 45.100 0.049 0.000 0.922 135 G HN 0.703 nan 8.290 nan 0.000 0.514 136 D N -0.075 120.346 120.400 0.035 0.000 2.283 136 D HA 0.700 5.338 4.640 -0.004 0.000 0.248 136 D C 0.338 176.689 176.300 0.085 0.000 1.072 136 D CA 0.507 54.498 54.000 -0.016 0.000 0.929 136 D CB 1.193 41.970 40.800 -0.038 0.000 1.182 136 D HN 0.651 nan 8.370 nan 0.000 0.433 137 F N -1.876 118.086 119.950 0.020 0.000 2.629 137 F HA 0.557 5.082 4.527 -0.004 0.000 0.316 137 F C -0.515 175.304 175.800 0.033 0.000 1.081 137 F CA -1.240 56.774 58.000 0.024 0.000 0.954 137 F CB 1.236 40.247 39.000 0.019 0.000 1.337 137 F HN -0.154 nan 8.300 nan 0.000 0.474 138 K N 2.534 123.157 120.400 0.372 0.000 2.183 138 K HA 0.412 4.729 4.320 -0.004 0.000 0.274 138 K C -0.806 175.988 176.600 0.324 0.000 1.009 138 K CA -0.775 55.654 56.287 0.236 0.000 0.888 138 K CB 1.420 34.012 32.500 0.154 0.000 1.078 138 K HN 0.592 nan 8.250 nan 0.000 0.459 139 M N 4.526 124.273 119.600 0.245 0.000 2.084 139 M HA 0.294 4.771 4.480 -0.004 0.000 0.351 139 M C -0.144 176.270 176.300 0.190 0.000 1.240 139 M CA -0.593 54.862 55.300 0.259 0.000 1.083 139 M CB 0.551 33.311 32.600 0.267 0.000 1.593 139 M HN 0.342 nan 8.290 nan 0.000 0.463 140 I N 2.359 122.992 120.570 0.105 0.000 2.440 140 I HA 0.161 4.329 4.170 -0.004 0.000 0.294 140 I C 0.468 176.467 176.117 -0.196 0.000 0.995 140 I CA -0.325 60.969 61.300 -0.009 0.000 1.306 140 I CB 1.110 39.110 38.000 0.000 0.000 1.407 140 I HN 0.508 nan 8.210 nan 0.000 0.501 141 D N 4.615 124.811 120.400 -0.340 0.000 2.393 141 D HA 0.048 4.685 4.640 -0.004 0.000 0.232 141 D C 1.334 177.500 176.300 -0.223 0.000 1.192 141 D CA -0.099 53.564 54.000 -0.562 0.000 0.882 141 D CB 1.110 41.666 40.800 -0.407 0.000 1.038 141 D HN 0.687 nan 8.370 nan 0.000 0.499 142 T N 1.384 115.848 114.554 -0.150 0.000 2.803 142 T HA -0.255 4.092 4.350 -0.004 0.000 0.269 142 T C 1.945 176.617 174.700 -0.047 0.000 1.052 142 T CA 0.892 62.955 62.100 -0.062 0.000 1.136 142 T CB -0.191 68.667 68.868 -0.017 0.000 0.864 142 T HN 0.497 nan 8.240 nan 0.000 0.467 143 M N 0.218 119.798 119.600 -0.032 0.000 2.132 143 M HA -0.031 4.446 4.480 -0.004 0.000 0.263 143 M C 1.710 177.984 176.300 -0.045 0.000 1.065 143 M CA 1.655 56.948 55.300 -0.011 0.000 1.122 143 M CB -0.188 32.437 32.600 0.041 0.000 1.365 143 M HN 0.168 nan 8.290 nan 0.000 0.411 144 I N 0.441 120.978 120.570 -0.054 0.000 2.235 144 I HA -0.162 4.005 4.170 -0.004 0.000 0.241 144 I C 2.348 178.410 176.117 -0.090 0.000 1.085 144 I CA 1.255 62.515 61.300 -0.068 0.000 1.378 144 I CB -1.566 36.427 38.000 -0.013 0.000 1.076 144 I HN 0.274 nan 8.210 nan 0.000 0.415 145 K N 1.559 121.915 120.400 -0.073 0.000 1.991 145 K HA -0.189 4.128 4.320 -0.004 0.000 0.212 145 K C 1.491 178.042 176.600 -0.082 0.000 1.049 145 K CA 1.925 58.167 56.287 -0.074 0.000 0.932 145 K CB -0.166 32.296 32.500 -0.063 0.000 0.717 145 K HN 0.184 nan 8.250 nan 0.000 0.441 146 D N -1.839 118.520 120.400 -0.068 0.000 2.346 146 D HA 0.103 4.740 4.640 -0.004 0.000 0.206 146 D C 1.411 177.679 176.300 -0.054 0.000 1.001 146 D CA 0.987 54.950 54.000 -0.060 0.000 0.871 146 D CB 0.648 41.422 40.800 -0.043 0.000 0.943 146 D HN 0.443 nan 8.370 nan 0.000 0.518 147 G N -0.275 108.491 108.800 -0.056 0.000 2.798 147 G HA2 0.104 4.062 3.960 -0.004 0.000 0.200 147 G HA3 0.104 4.062 3.960 -0.004 0.000 0.200 147 G C 1.416 176.283 174.900 -0.056 0.000 1.092 147 G CA -0.083 44.990 45.100 -0.045 0.000 0.800 147 G HN 0.158 nan 8.290 nan 0.000 0.566 148 L N 0.807 121.961 121.223 -0.115 0.000 2.537 148 L HA 0.248 4.585 4.340 -0.004 0.000 0.224 148 L C 0.576 177.272 176.870 -0.289 0.000 1.065 148 L CA 0.352 55.059 54.840 -0.222 0.000 0.860 148 L CB 0.224 42.044 42.059 -0.399 0.000 1.086 148 L HN -0.035 nan 8.230 nan 0.000 0.482 149 T N -0.030 114.399 114.554 -0.208 0.000 2.889 149 T HA 0.141 4.489 4.350 -0.004 0.000 0.291 149 T C -0.466 174.174 174.700 -0.099 0.000 0.995 149 T CA -0.369 61.649 62.100 -0.137 0.000 1.092 149 T CB 1.836 70.646 68.868 -0.096 0.000 0.954 149 T HN -0.038 nan 8.240 nan 0.000 0.506 150 D N 0.948 121.315 120.400 -0.055 0.000 2.389 150 D HA 0.397 5.035 4.640 -0.004 0.000 0.247 150 D C 0.999 177.151 176.300 -0.248 0.000 1.128 150 D CA -0.193 53.757 54.000 -0.084 0.000 0.884 150 D CB 0.772 41.594 40.800 0.036 0.000 1.194 150 D HN 0.506 nan 8.370 nan 0.000 0.441 151 A N 3.104 125.630 122.820 -0.490 0.000 1.968 151 A HA -0.059 4.259 4.320 -0.004 0.000 0.217 151 A C 1.514 178.670 177.584 -0.714 0.000 1.169 151 A CA 0.871 52.501 52.037 -0.677 0.000 0.638 151 A CB -0.520 17.923 19.000 -0.927 0.000 0.812 151 A HN 0.641 nan 8.150 nan 0.000 0.446 152 F N -2.222 117.565 119.950 -0.271 0.000 2.147 152 F HA 0.068 4.590 4.527 -0.007 0.000 0.291 152 F C 1.858 177.283 175.800 -0.624 0.000 1.093 152 F CA 0.827 58.535 58.000 -0.487 0.000 1.263 152 F CB -0.740 37.860 39.000 -0.667 0.000 1.036 152 F HN 0.210 nan 8.300 nan 0.000 0.481 153 Y N -0.471 119.729 120.300 -0.166 0.000 2.462 153 Y HA 0.404 4.953 4.550 -0.003 0.000 0.261 153 Y C 2.030 177.619 175.900 -0.519 0.000 1.146 153 Y CA 0.064 57.906 58.100 -0.430 0.000 1.283 153 Y CB -0.086 37.892 38.460 -0.804 0.000 1.090 153 Y HN 0.205 nan 8.280 nan 0.000 0.526 154 G N -0.239 108.389 108.800 -0.287 0.000 2.179 154 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.260 154 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.260 154 G C -0.069 174.810 174.900 -0.036 0.000 0.977 154 G CA 0.408 45.421 45.100 -0.145 0.000 0.641 154 G HN 0.412 nan 8.290 nan 0.000 0.533 155 Y N -0.644 119.711 120.300 0.090 0.000 2.488 155 Y HA 0.807 5.355 4.550 -0.003 0.000 0.325 155 Y C 0.606 176.546 175.900 0.067 0.000 1.204 155 Y CA -2.516 55.634 58.100 0.084 0.000 1.229 155 Y CB 0.162 38.665 38.460 0.072 0.000 1.274 155 Y HN 0.330 nan 8.280 nan 0.000 0.493 156 H N 1.690 120.899 119.070 0.231 0.000 2.929 156 H HA 0.018 4.572 4.556 -0.004 0.000 0.358 156 H C 1.253 176.578 175.328 -0.005 0.000 1.111 156 H CA 0.106 56.209 56.048 0.091 0.000 1.409 156 H CB 0.737 30.550 29.762 0.086 0.000 1.373 156 H HN 0.756 nan 8.280 nan 0.000 0.610 157 M N 2.897 122.566 119.600 0.115 0.000 2.108 157 M HA -0.162 4.315 4.480 -0.004 0.000 0.257 157 M C 2.482 178.579 176.300 -0.339 0.000 1.071 157 M CA 1.700 57.049 55.300 0.081 0.000 1.093 157 M CB -1.527 31.234 32.600 0.268 0.000 1.345 157 M HN 0.917 nan 8.290 nan 0.000 0.403 158 G N -0.559 107.834 108.800 -0.677 0.000 2.507 158 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.221 158 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.221 158 G C 1.515 175.717 174.900 -1.164 0.000 1.119 158 G CA 1.703 45.745 45.100 -1.764 0.000 0.751 158 G HN 0.451 nan 8.290 nan 0.000 0.574 159 T N 0.734 114.827 114.554 -0.768 0.000 2.867 159 T HA -0.112 4.236 4.350 -0.004 0.000 0.268 159 T C 2.799 177.129 174.700 -0.617 0.000 1.057 159 T CA 1.977 63.702 62.100 -0.624 0.000 1.136 159 T CB -0.423 67.957 68.868 -0.812 0.000 0.874 159 T HN 0.620 nan 8.240 nan 0.000 0.466 160 T N 0.904 115.176 114.554 -0.470 0.000 2.777 160 T HA 0.063 4.411 4.350 -0.004 0.000 0.266 160 T C 2.302 176.801 174.700 -0.335 0.000 1.040 160 T CA 1.041 62.978 62.100 -0.273 0.000 1.141 160 T CB -0.577 68.259 68.868 -0.053 0.000 0.868 160 T HN 0.284 nan 8.240 nan 0.000 0.444 161 A N 1.956 124.427 122.820 -0.582 0.000 1.948 161 A HA -0.146 4.171 4.320 -0.004 0.000 0.220 161 A C 2.445 179.828 177.584 -0.335 0.000 1.177 161 A CA 1.711 53.389 52.037 -0.598 0.000 0.636 161 A CB -0.658 17.580 19.000 -1.269 0.000 0.815 161 A HN 0.502 nan 8.150 nan 0.000 0.449 162 E N 0.355 120.359 120.200 -0.326 0.000 2.110 162 E HA -0.150 4.197 4.350 -0.004 0.000 0.193 162 E C 1.679 178.193 176.600 -0.144 0.000 0.988 162 E CA 1.072 57.357 56.400 -0.192 0.000 0.804 162 E CB -0.413 29.173 29.700 -0.190 0.000 0.745 162 E HN 0.620 nan 8.360 nan 0.000 0.458 163 N N 0.381 118.977 118.700 -0.174 0.000 2.188 163 N HA -0.106 4.631 4.740 -0.004 0.000 0.184 163 N C 2.017 177.511 175.510 -0.027 0.000 1.018 163 N CA 0.730 53.713 53.050 -0.111 0.000 0.858 163 N CB -0.351 38.059 38.487 -0.128 0.000 0.989 163 N HN 0.016 nan 8.380 nan 0.000 0.426 164 V N 1.504 121.410 119.914 -0.014 0.000 2.358 164 V HA -0.130 3.988 4.120 -0.004 0.000 0.246 164 V C 2.443 178.621 176.094 0.140 0.000 1.047 164 V CA 1.618 63.987 62.300 0.116 0.000 1.035 164 V CB -1.005 30.835 31.823 0.030 0.000 0.658 164 V HN 0.264 nan 8.190 nan 0.000 0.452 165 A N 0.163 122.996 122.820 0.022 0.000 1.873 165 A HA -0.297 4.020 4.320 -0.004 0.000 0.218 165 A C 2.289 179.907 177.584 0.055 0.000 1.193 165 A CA 2.382 54.437 52.037 0.029 0.000 0.629 165 A CB -0.492 18.499 19.000 -0.015 0.000 0.826 165 A HN 0.557 nan 8.150 nan 0.000 0.447 166 K N -1.027 119.383 120.400 0.018 0.000 2.057 166 K HA -0.154 4.164 4.320 -0.004 0.000 0.206 166 K C 2.446 179.052 176.600 0.010 0.000 1.050 166 K CA 1.521 57.811 56.287 0.004 0.000 0.935 166 K CB -0.177 32.307 32.500 -0.027 0.000 0.715 166 K HN 0.636 nan 8.250 nan 0.000 0.439 167 Q N -0.297 119.515 119.800 0.020 0.000 2.020 167 Q HA -0.162 4.175 4.340 -0.004 0.000 0.202 167 Q C 1.018 176.963 176.000 -0.091 0.000 0.982 167 Q CA 1.608 57.381 55.803 -0.051 0.000 0.838 167 Q CB -0.008 28.701 28.738 -0.048 0.000 0.899 167 Q HN 0.380 nan 8.270 nan 0.000 0.423 168 W N 1.458 122.728 121.300 -0.050 0.000 3.377 168 W HA 0.119 4.775 4.660 -0.006 0.000 0.277 168 W C -0.222 176.275 176.519 -0.037 0.000 1.311 168 W CA 0.037 57.355 57.345 -0.044 0.000 1.703 168 W CB 0.095 29.526 29.460 -0.049 0.000 1.095 168 W HN 0.218 nan 8.180 nan 0.000 0.715 169 Q N 0.596 120.467 119.800 0.119 0.000 2.417 169 Q HA -0.222 4.115 4.340 -0.004 0.000 0.350 169 Q C -0.517 175.533 176.000 0.084 0.000 1.364 169 Q CA 0.575 56.420 55.803 0.070 0.000 1.024 169 Q CB -1.972 26.785 28.738 0.032 0.000 1.235 169 Q HN 0.389 nan 8.270 nan 0.000 0.388 170 L N 1.259 122.534 121.223 0.087 0.000 2.255 170 L HA 0.263 4.600 4.340 -0.004 0.000 0.289 170 L C 1.002 177.894 176.870 0.036 0.000 1.046 170 L CA -0.492 54.382 54.840 0.057 0.000 0.816 170 L CB 1.175 43.254 42.059 0.034 0.000 1.197 170 L HN 0.255 nan 8.230 nan 0.000 0.427 171 S N 1.887 117.608 115.700 0.035 0.000 2.589 171 S HA 0.139 4.606 4.470 -0.004 0.000 0.265 171 S C 1.051 175.670 174.600 0.031 0.000 1.342 171 S CA -0.613 57.605 58.200 0.030 0.000 1.005 171 S CB 1.407 64.625 63.200 0.030 0.000 0.909 171 S HN 0.682 nan 8.310 nan 0.000 0.555 172 R N 0.980 121.498 120.500 0.030 0.000 2.091 172 R HA -0.124 4.214 4.340 -0.004 0.000 0.238 172 R C 1.267 177.592 176.300 0.041 0.000 1.136 172 R CA 2.280 58.400 56.100 0.034 0.000 0.959 172 R CB -1.223 29.093 30.300 0.027 0.000 0.856 172 R HN 0.807 nan 8.270 nan 0.000 0.437 173 D N -0.082 120.340 120.400 0.038 0.000 2.097 173 D HA -0.158 4.479 4.640 -0.004 0.000 0.195 173 D C 1.666 178.000 176.300 0.056 0.000 0.989 173 D CA 1.507 55.533 54.000 0.042 0.000 0.827 173 D CB -0.253 40.568 40.800 0.035 0.000 0.966 173 D HN 0.477 nan 8.370 nan 0.000 0.456 174 E N 0.185 120.418 120.200 0.055 0.000 2.153 174 E HA -0.206 4.141 4.350 -0.004 0.000 0.194 174 E C 1.861 178.518 176.600 0.094 0.000 0.988 174 E CA 0.840 57.282 56.400 0.070 0.000 0.811 174 E CB 0.122 29.855 29.700 0.055 0.000 0.746 174 E HN 0.353 nan 8.360 nan 0.000 0.466 175 Q N 0.101 119.945 119.800 0.073 0.000 2.079 175 Q HA -0.151 4.186 4.340 -0.004 0.000 0.200 175 Q C 1.772 177.861 176.000 0.148 0.000 0.974 175 Q CA 1.420 57.274 55.803 0.086 0.000 0.840 175 Q CB 0.072 28.844 28.738 0.058 0.000 0.898 175 Q HN 0.264 nan 8.270 nan 0.000 0.430 176 D N 0.700 121.166 120.400 0.109 0.000 2.097 176 D HA -0.136 4.501 4.640 -0.004 0.000 0.195 176 D C 1.820 178.184 176.300 0.107 0.000 0.989 176 D CA 1.410 55.469 54.000 0.098 0.000 0.827 176 D CB -0.367 40.470 40.800 0.063 0.000 0.966 176 D HN 0.242 nan 8.370 nan 0.000 0.456 177 A N 0.588 123.470 122.820 0.103 0.000 1.892 177 A HA -0.230 4.087 4.320 -0.004 0.000 0.218 177 A C 2.189 179.838 177.584 0.108 0.000 1.188 177 A CA 1.499 53.588 52.037 0.087 0.000 0.631 177 A CB -1.231 17.819 19.000 0.083 0.000 0.822 177 A HN 0.273 nan 8.150 nan 0.000 0.447 178 F N 0.915 120.877 119.950 0.019 0.000 2.091 178 F HA -0.156 4.369 4.527 -0.004 0.000 0.299 178 F C 2.541 178.352 175.800 0.017 0.000 1.103 178 F CA 1.436 59.448 58.000 0.021 0.000 1.228 178 F CB -0.456 38.559 39.000 0.026 0.000 0.984 178 F HN 0.260 nan 8.300 nan 0.000 0.477 179 A N -0.323 122.656 122.820 0.266 0.000 1.902 179 A HA -0.138 4.179 4.320 -0.004 0.000 0.217 179 A C 2.299 179.889 177.584 0.010 0.000 1.181 179 A CA 1.984 54.113 52.037 0.154 0.000 0.623 179 A CB -1.378 17.711 19.000 0.149 0.000 0.818 179 A HN 0.273 nan 8.150 nan 0.000 0.443 180 V N -0.263 119.653 119.914 0.003 0.000 2.427 180 V HA -0.216 3.901 4.120 -0.004 0.000 0.248 180 V C 2.994 179.043 176.094 -0.075 0.000 1.051 180 V CA 1.867 64.149 62.300 -0.029 0.000 1.048 180 V CB -1.090 30.727 31.823 -0.011 0.000 0.666 180 V HN 0.614 nan 8.190 nan 0.000 0.456 181 A N -0.966 121.784 122.820 -0.116 0.000 1.968 181 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 181 A C 2.527 179.982 177.584 -0.215 0.000 1.169 181 A CA 1.869 53.807 52.037 -0.165 0.000 0.638 181 A CB -0.627 18.255 19.000 -0.196 0.000 0.812 181 A HN 0.457 nan 8.150 nan 0.000 0.446 182 S N -0.878 114.652 115.700 -0.283 0.000 2.356 182 S HA -0.202 4.265 4.470 -0.004 0.000 0.223 182 S C 2.229 176.764 174.600 -0.108 0.000 1.032 182 S CA 1.606 59.675 58.200 -0.219 0.000 1.005 182 S CB -0.355 62.728 63.200 -0.194 0.000 0.867 182 S HN 0.591 nan 8.310 nan 0.000 0.449 183 Q N 1.197 120.941 119.800 -0.093 0.000 2.030 183 Q HA -0.098 4.240 4.340 -0.004 0.000 0.204 183 Q C 2.023 177.969 176.000 -0.090 0.000 0.986 183 Q CA 1.728 57.482 55.803 -0.081 0.000 0.843 183 Q CB -0.955 27.736 28.738 -0.079 0.000 0.904 183 Q HN 0.713 nan 8.270 nan 0.000 0.420 184 N N 0.419 119.064 118.700 -0.091 0.000 2.120 184 N HA -0.126 4.612 4.740 -0.004 0.000 0.188 184 N C 1.781 177.238 175.510 -0.089 0.000 1.024 184 N CA 0.724 53.721 53.050 -0.090 0.000 0.852 184 N CB -0.011 38.430 38.487 -0.076 0.000 1.003 184 N HN 0.180 nan 8.380 nan 0.000 0.424 185 K N 0.691 121.039 120.400 -0.088 0.000 2.097 185 K HA -0.030 4.287 4.320 -0.004 0.000 0.206 185 K C 2.047 178.612 176.600 -0.058 0.000 1.049 185 K CA 1.010 57.248 56.287 -0.082 0.000 0.933 185 K CB -0.022 32.424 32.500 -0.090 0.000 0.717 185 K HN 0.162 nan 8.250 nan 0.000 0.442 186 A N 1.167 123.979 122.820 -0.014 0.000 1.970 186 A HA -0.153 4.164 4.320 -0.004 0.000 0.216 186 A C 1.985 179.605 177.584 0.061 0.000 1.170 186 A CA 1.138 53.238 52.037 0.105 0.000 0.645 186 A CB -0.227 18.853 19.000 0.132 0.000 0.816 186 A HN 0.354 nan 8.150 nan 0.000 0.447 187 E N 0.126 120.276 120.200 -0.084 0.000 2.072 187 E HA -0.084 4.264 4.350 -0.004 0.000 0.191 187 E C 2.123 178.647 176.600 -0.127 0.000 0.985 187 E CA 0.917 57.194 56.400 -0.205 0.000 0.801 187 E CB -0.229 29.270 29.700 -0.336 0.000 0.750 187 E HN 0.504 nan 8.360 nan 0.000 0.452 188 A N 1.413 124.168 122.820 -0.107 0.000 1.877 188 A HA -0.117 4.200 4.320 -0.004 0.000 0.216 188 A C 2.432 179.941 177.584 -0.125 0.000 1.186 188 A CA 1.900 53.878 52.037 -0.099 0.000 0.620 188 A CB -0.881 18.064 19.000 -0.092 0.000 0.822 188 A HN 0.414 nan 8.150 nan 0.000 0.443 189 A N -0.960 121.748 122.820 -0.187 0.000 1.972 189 A HA -0.212 4.105 4.320 -0.004 0.000 0.219 189 A C 2.176 179.562 177.584 -0.330 0.000 1.169 189 A CA 1.879 53.697 52.037 -0.365 0.000 0.635 189 A CB -0.486 18.114 19.000 -0.666 0.000 0.810 189 A HN 0.711 nan 8.150 nan 0.000 0.446 190 Q N -0.400 119.349 119.800 -0.084 0.000 2.033 190 Q HA -0.109 4.229 4.340 -0.004 0.000 0.196 190 Q C 2.000 178.030 176.000 0.050 0.000 0.970 190 Q CA 1.335 57.215 55.803 0.129 0.000 0.828 190 Q CB -0.122 28.757 28.738 0.236 0.000 0.895 190 Q HN 0.610 nan 8.270 nan 0.000 0.440 191 K N 0.340 120.746 120.400 0.010 0.000 2.063 191 K HA -0.149 4.169 4.320 -0.004 0.000 0.208 191 K C 1.399 177.992 176.600 -0.013 0.000 1.048 191 K CA 1.463 57.758 56.287 0.012 0.000 0.928 191 K CB -0.009 32.490 32.500 -0.000 0.000 0.713 191 K HN 0.278 nan 8.250 nan 0.000 0.442 192 D N -0.674 119.696 120.400 -0.050 0.000 2.378 192 D HA -0.015 4.623 4.640 -0.004 0.000 0.227 192 D C 1.020 177.285 176.300 -0.058 0.000 1.012 192 D CA 0.934 54.899 54.000 -0.058 0.000 0.905 192 D CB 0.207 40.957 40.800 -0.083 0.000 0.895 192 D HN 0.460 nan 8.370 nan 0.000 0.532 193 G N 0.922 109.693 108.800 -0.049 0.000 2.143 193 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.249 193 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.249 193 G C 1.187 176.043 174.900 -0.074 0.000 0.981 193 G CA 0.149 45.229 45.100 -0.033 0.000 0.665 193 G HN 0.338 nan 8.290 nan 0.000 0.528 194 R N -1.039 119.355 120.500 -0.177 0.000 2.237 194 R HA 0.092 4.430 4.340 -0.004 0.000 0.219 194 R C 1.493 177.639 176.300 -0.257 0.000 1.080 194 R CA 1.101 57.050 56.100 -0.252 0.000 0.995 194 R CB -0.223 29.859 30.300 -0.363 0.000 0.875 194 R HN 0.453 nan 8.270 nan 0.000 0.462 195 F N 0.306 120.231 119.950 -0.042 0.000 2.776 195 F HA 0.130 4.654 4.527 -0.004 0.000 0.300 195 F C 2.103 177.841 175.800 -0.104 0.000 1.116 195 F CA 0.046 58.009 58.000 -0.062 0.000 1.375 195 F CB -0.068 38.914 39.000 -0.030 0.000 1.109 195 F HN -0.150 nan 8.300 nan 0.000 0.585 196 K N 0.633 121.063 120.400 0.050 0.000 2.057 196 K HA -0.165 4.152 4.320 -0.004 0.000 0.207 196 K C 1.475 178.010 176.600 -0.108 0.000 1.049 196 K CA 1.815 58.096 56.287 -0.010 0.000 0.931 196 K CB -0.051 32.443 32.500 -0.009 0.000 0.714 196 K HN 0.051 nan 8.250 nan 0.000 0.440 197 D N 0.941 121.226 120.400 -0.191 0.000 2.084 197 D HA -0.209 4.428 4.640 -0.004 0.000 0.194 197 D C 1.880 177.736 176.300 -0.740 0.000 0.990 197 D CA 1.764 55.534 54.000 -0.383 0.000 0.826 197 D CB -0.270 40.319 40.800 -0.352 0.000 0.971 197 D HN 0.564 nan 8.370 nan 0.000 0.453 198 E N 0.691 120.362 120.200 -0.882 0.000 2.106 198 E HA -0.112 4.235 4.350 -0.004 0.000 0.192 198 E C 0.919 177.356 176.600 -0.272 0.000 0.984 198 E CA 0.463 56.393 56.400 -0.783 0.000 0.806 198 E CB -0.121 29.372 29.700 -0.346 0.000 0.750 198 E HN 0.254 nan 8.360 nan 0.000 0.458 199 I N 2.553 123.033 120.570 -0.150 0.000 2.496 199 I HA 0.067 4.235 4.170 -0.004 0.000 0.285 199 I C -0.183 175.914 176.117 -0.034 0.000 1.080 199 I CA -0.487 60.783 61.300 -0.049 0.000 1.404 199 I CB 1.575 39.573 38.000 -0.003 0.000 1.403 199 I HN -0.008 nan 8.210 nan 0.000 0.539 200 V N 9.303 129.221 119.914 0.006 0.000 2.435 200 V HA 0.435 4.552 4.120 -0.004 0.000 0.290 200 V C -2.158 173.980 176.094 0.073 0.000 1.030 200 V CA -2.091 60.227 62.300 0.029 0.000 0.881 200 V CB 1.811 33.656 31.823 0.036 0.000 0.983 200 V HN 0.529 nan 8.190 nan 0.000 0.445 201 P HA 0.105 nan 4.420 nan 0.000 0.266 201 P C -1.332 176.058 177.300 0.150 0.000 1.193 201 P CA 0.346 63.507 63.100 0.100 0.000 0.770 201 P CB 0.135 31.864 31.700 0.049 0.000 0.836 202 F N 3.830 123.812 119.950 0.053 0.000 2.427 202 F HA 0.372 4.897 4.527 -0.004 0.000 0.348 202 F C -0.481 175.352 175.800 0.054 0.000 1.125 202 F CA -1.172 56.842 58.000 0.022 0.000 0.989 202 F CB 0.662 39.647 39.000 -0.025 0.000 1.165 202 F HN 0.061 nan 8.300 nan 0.000 0.442 203 I N 7.442 127.656 120.570 -0.592 0.000 2.436 203 I HA 0.105 4.273 4.170 -0.004 0.000 0.289 203 I C -0.077 175.714 176.117 -0.543 0.000 1.083 203 I CA -0.431 60.632 61.300 -0.396 0.000 1.372 203 I CB 0.447 38.260 38.000 -0.310 0.000 1.408 203 I HN 0.216 nan 8.210 nan 0.000 0.516 204 V N 7.859 127.743 119.914 -0.051 0.000 2.387 204 V HA 0.104 4.221 4.120 -0.004 0.000 0.260 204 V C 0.795 176.899 176.094 0.017 0.000 1.054 204 V CA -0.851 61.532 62.300 0.137 0.000 0.967 204 V CB 0.029 32.036 31.823 0.308 0.000 1.036 204 V HN 0.539 nan 8.190 nan 0.000 0.481 205 K N 4.337 124.723 120.400 -0.023 0.000 2.416 205 K HA 0.326 4.644 4.320 -0.004 0.000 0.283 205 K C 0.597 177.204 176.600 0.013 0.000 1.037 205 K CA 0.251 56.524 56.287 -0.024 0.000 0.995 205 K CB 1.243 33.723 32.500 -0.034 0.000 0.938 205 K HN 0.801 nan 8.250 nan 0.000 0.475 206 G N 1.921 110.724 108.800 0.006 0.000 3.135 206 G HA2 0.353 4.311 3.960 -0.004 0.000 0.159 206 G HA3 0.353 4.311 3.960 -0.004 0.000 0.159 206 G C 0.499 175.402 174.900 0.004 0.000 1.244 206 G CA -0.330 44.777 45.100 0.012 0.000 0.965 206 G HN 0.501 nan 8.290 nan 0.000 0.599 207 R N -1.032 119.470 120.500 0.003 0.000 2.622 207 R HA 0.244 4.581 4.340 -0.004 0.000 0.180 207 R C 0.721 177.020 176.300 -0.001 0.000 0.813 207 R CA 0.087 56.188 56.100 0.001 0.000 1.049 207 R CB 0.247 30.549 30.300 0.002 0.000 1.438 207 R HN 0.335 nan 8.270 nan 0.000 0.636 208 K N 1.749 122.149 120.400 -0.000 0.000 2.827 208 K HA 0.360 4.677 4.320 -0.004 0.000 0.222 208 K C -0.394 176.205 176.600 -0.002 0.000 1.114 208 K CA 0.342 56.628 56.287 -0.002 0.000 1.206 208 K CB 0.976 33.475 32.500 -0.002 0.000 1.035 208 K HN 0.493 nan 8.250 nan 0.000 0.464 209 G N 1.266 110.065 108.800 -0.002 0.000 2.435 209 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.603 209 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.603 209 G C -1.595 173.304 174.900 -0.001 0.000 1.496 209 G CA -1.083 44.015 45.100 -0.003 0.000 0.896 209 G HN 0.064 nan 8.290 nan 0.000 0.657 210 D N -0.095 120.301 120.400 -0.007 0.000 2.348 210 D HA 0.731 5.368 4.640 -0.004 0.000 0.249 210 D C 0.516 176.817 176.300 0.001 0.000 1.110 210 D CA 0.105 54.100 54.000 -0.009 0.000 0.967 210 D CB 1.622 42.405 40.800 -0.028 0.000 1.139 210 D HN 0.465 nan 8.370 nan 0.000 0.466 211 I N 0.508 121.086 120.570 0.014 0.000 2.534 211 I HA 0.078 4.245 4.170 -0.004 0.000 0.286 211 I C -0.457 175.689 176.117 0.049 0.000 1.094 211 I CA -0.512 60.807 61.300 0.032 0.000 1.055 211 I CB 2.124 40.154 38.000 0.049 0.000 1.225 211 I HN -0.013 nan 8.210 nan 0.000 0.435 212 T N 5.668 120.244 114.554 0.036 0.000 2.727 212 T HA 0.284 4.632 4.350 -0.004 0.000 0.295 212 T C 0.010 174.764 174.700 0.089 0.000 0.915 212 T CA -0.227 61.905 62.100 0.054 0.000 1.066 212 T CB 0.634 69.517 68.868 0.025 0.000 0.891 212 T HN 0.167 nan 8.240 nan 0.000 0.516 213 V N 5.388 125.405 119.914 0.171 0.000 2.350 213 V HA 0.319 4.436 4.120 -0.004 0.000 0.276 213 V C 0.451 176.653 176.094 0.180 0.000 1.028 213 V CA -0.604 61.794 62.300 0.164 0.000 0.860 213 V CB 1.128 33.079 31.823 0.213 0.000 0.990 213 V HN 0.978 nan 8.190 nan 0.000 0.453 214 D N 2.968 123.429 120.400 0.102 0.000 2.594 214 D HA 0.317 4.954 4.640 -0.004 0.000 0.256 214 D C 0.039 176.374 176.300 0.060 0.000 1.393 214 D CA 0.038 54.091 54.000 0.088 0.000 0.797 214 D CB 0.942 41.782 40.800 0.067 0.000 1.110 214 D HN 0.504 nan 8.370 nan 0.000 0.495 215 A N 0.347 123.193 122.820 0.043 0.000 2.356 215 A HA 0.452 4.770 4.320 -0.004 0.000 0.310 215 A C -0.599 176.983 177.584 -0.003 0.000 1.075 215 A CA -0.740 51.316 52.037 0.032 0.000 0.746 215 A CB 1.086 20.111 19.000 0.041 0.000 1.221 215 A HN 0.007 nan 8.150 nan 0.000 0.443 216 D N 2.658 123.039 120.400 -0.032 0.000 2.389 216 D HA 0.012 4.649 4.640 -0.004 0.000 0.263 216 D C 1.034 177.338 176.300 0.007 0.000 1.255 216 D CA 0.579 54.545 54.000 -0.057 0.000 0.914 216 D CB 0.861 41.562 40.800 -0.166 0.000 1.116 216 D HN 0.791 nan 8.370 nan 0.000 0.502 217 E N 1.828 122.026 120.200 -0.003 0.000 2.478 217 E HA -0.167 4.180 4.350 -0.004 0.000 0.194 217 E C 1.220 177.877 176.600 0.095 0.000 1.045 217 E CA 0.115 56.525 56.400 0.017 0.000 0.868 217 E CB -0.052 29.617 29.700 -0.051 0.000 0.885 217 E HN 0.465 nan 8.360 nan 0.000 0.505 218 Y N 1.989 122.274 120.300 -0.026 0.000 2.420 218 Y HA 0.190 4.737 4.550 -0.004 0.000 0.292 218 Y C 0.745 176.662 175.900 0.029 0.000 1.119 218 Y CA -0.437 57.663 58.100 -0.001 0.000 1.229 218 Y CB 0.240 38.696 38.460 -0.007 0.000 1.026 218 Y HN -0.115 nan 8.280 nan 0.000 0.554 219 I N 3.685 124.285 120.570 0.050 0.000 2.828 219 I HA -0.127 4.040 4.170 -0.004 0.000 0.292 219 I C 0.275 176.427 176.117 0.058 0.000 1.206 219 I CA 0.708 62.008 61.300 0.002 0.000 1.420 219 I CB 0.126 38.160 38.000 0.056 0.000 1.368 219 I HN 0.090 nan 8.210 nan 0.000 0.556 220 R N 5.327 125.806 120.500 -0.035 0.000 2.459 220 R HA 0.397 4.734 4.340 -0.004 0.000 0.281 220 R C -0.788 175.587 176.300 0.124 0.000 1.050 220 R CA -0.828 55.303 56.100 0.051 0.000 1.055 220 R CB 0.825 31.089 30.300 -0.060 0.000 1.045 220 R HN 0.465 nan 8.270 nan 0.000 0.495 221 H N -0.405 118.638 119.070 -0.045 0.000 2.459 221 H HA 0.253 4.806 4.556 -0.005 0.000 0.332 221 H C 0.908 176.220 175.328 -0.028 0.000 1.094 221 H CA 0.083 56.114 56.048 -0.028 0.000 1.224 221 H CB 1.799 31.550 29.762 -0.018 0.000 1.449 221 H HN 0.921 nan 8.280 nan 0.000 0.484 222 G N 1.824 110.648 108.800 0.039 0.000 2.273 222 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.280 222 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.280 222 G C 0.430 175.331 174.900 0.002 0.000 1.047 222 G CA 0.097 45.207 45.100 0.016 0.000 0.869 222 G HN 0.918 nan 8.290 nan 0.000 0.502 223 A N 0.225 123.037 122.820 -0.013 0.000 2.540 223 A HA 0.602 4.919 4.320 -0.004 0.000 0.239 223 A C 1.084 178.659 177.584 -0.016 0.000 1.061 223 A CA 1.308 53.334 52.037 -0.019 0.000 0.758 223 A CB 0.196 19.175 19.000 -0.035 0.000 0.991 223 A HN 1.950 nan 8.150 nan 0.000 0.502 224 T N 0.743 115.291 114.554 -0.010 0.000 2.925 224 T HA 0.436 4.784 4.350 -0.004 0.000 0.285 224 T C 0.883 175.581 174.700 -0.003 0.000 1.021 224 T CA -0.570 61.527 62.100 -0.006 0.000 1.042 224 T CB 1.074 69.940 68.868 -0.003 0.000 1.037 224 T HN 0.574 nan 8.240 nan 0.000 0.481 225 L N 1.284 122.507 121.223 0.000 0.000 2.083 225 L HA 0.037 4.374 4.340 -0.004 0.000 0.209 225 L C 1.811 178.686 176.870 0.008 0.000 1.083 225 L CA 1.961 56.805 54.840 0.007 0.000 0.752 225 L CB -1.008 41.056 42.059 0.009 0.000 0.899 225 L HN 0.779 nan 8.230 nan 0.000 0.433 226 D N -0.771 119.632 120.400 0.005 0.000 2.106 226 D HA -0.209 4.428 4.640 -0.004 0.000 0.191 226 D C 2.427 178.729 176.300 0.004 0.000 0.997 226 D CA 1.837 55.840 54.000 0.005 0.000 0.834 226 D CB -0.361 40.441 40.800 0.003 0.000 0.956 226 D HN 0.540 nan 8.370 nan 0.000 0.448 227 S N -0.709 114.992 115.700 0.002 0.000 2.447 227 S HA -0.134 4.333 4.470 -0.004 0.000 0.233 227 S C 1.861 176.462 174.600 0.002 0.000 1.006 227 S CA 0.645 58.845 58.200 -0.000 0.000 0.957 227 S CB -0.170 63.028 63.200 -0.004 0.000 0.773 227 S HN 0.028 nan 8.310 nan 0.000 0.507 228 M N 2.355 121.959 119.600 0.006 0.000 2.132 228 M HA 0.293 4.771 4.480 -0.004 0.000 0.263 228 M C 2.298 178.607 176.300 0.016 0.000 1.065 228 M CA 1.392 56.700 55.300 0.014 0.000 1.122 228 M CB -1.047 31.566 32.600 0.022 0.000 1.365 228 M HN 0.451 nan 8.290 nan 0.000 0.411 229 A N -1.008 121.820 122.820 0.014 0.000 2.066 229 A HA -0.119 4.198 4.320 -0.004 0.000 0.218 229 A C 2.105 179.694 177.584 0.008 0.000 1.157 229 A CA 1.380 53.425 52.037 0.014 0.000 0.670 229 A CB -0.526 18.482 19.000 0.013 0.000 0.804 229 A HN 0.522 nan 8.150 nan 0.000 0.453 230 K N -0.615 119.788 120.400 0.004 0.000 2.305 230 K HA 0.210 4.527 4.320 -0.004 0.000 0.199 230 K C -0.039 176.559 176.600 -0.003 0.000 1.047 230 K CA -0.115 56.172 56.287 0.001 0.000 0.976 230 K CB -0.145 32.355 32.500 -0.000 0.000 0.765 230 K HN 0.410 nan 8.250 nan 0.000 0.474 231 L N 2.071 123.292 121.223 -0.004 0.000 2.485 231 L HA 0.014 4.352 4.340 -0.004 0.000 0.275 231 L C 0.457 177.317 176.870 -0.017 0.000 1.207 231 L CA -0.020 54.813 54.840 -0.012 0.000 0.855 231 L CB 0.211 42.263 42.059 -0.011 0.000 1.114 231 L HN 0.042 nan 8.230 nan 0.000 0.485 232 R N 2.658 123.141 120.500 -0.029 0.000 2.531 232 R HA 0.277 4.615 4.340 -0.004 0.000 0.273 232 R C -2.249 174.018 176.300 -0.055 0.000 1.070 232 R CA -1.450 54.629 56.100 -0.035 0.000 1.112 232 R CB 0.257 30.535 30.300 -0.037 0.000 1.049 232 R HN 0.339 nan 8.270 nan 0.000 0.508 233 P HA -0.041 nan 4.420 nan 0.000 0.263 233 P C -0.487 176.719 177.300 -0.155 0.000 1.195 233 P CA 0.396 63.458 63.100 -0.062 0.000 0.762 233 P CB 0.991 32.679 31.700 -0.020 0.000 0.799 234 A N 2.762 125.389 122.820 -0.322 0.000 1.968 234 A HA -0.060 4.257 4.320 -0.004 0.000 0.217 234 A C 1.007 178.128 177.584 -0.772 0.000 1.169 234 A CA 1.389 53.028 52.037 -0.664 0.000 0.638 234 A CB -0.835 17.523 19.000 -1.070 0.000 0.812 234 A HN 0.473 nan 8.150 nan 0.000 0.446 235 F N -0.764 119.150 119.950 -0.060 0.000 2.480 235 F HA 0.255 4.780 4.527 -0.003 0.000 0.258 235 F C 0.555 176.322 175.800 -0.054 0.000 0.941 235 F CA -0.349 57.609 58.000 -0.071 0.000 1.085 235 F CB -0.653 38.284 39.000 -0.104 0.000 1.222 235 F HN 0.000 nan 8.300 nan 0.000 0.724 236 D N 0.929 121.418 120.400 0.150 0.000 2.325 236 D HA 0.142 4.779 4.640 -0.004 0.000 0.251 236 D C 0.678 176.992 176.300 0.023 0.000 1.196 236 D CA 0.090 54.121 54.000 0.052 0.000 0.866 236 D CB 1.136 41.944 40.800 0.014 0.000 1.101 236 D HN -0.123 nan 8.370 nan 0.000 0.476 237 K N 2.086 122.493 120.400 0.011 0.000 2.362 237 K HA -0.090 4.227 4.320 -0.004 0.000 0.200 237 K C 0.784 177.383 176.600 -0.002 0.000 1.046 237 K CA 0.792 57.077 56.287 -0.003 0.000 0.952 237 K CB 0.013 32.512 32.500 -0.001 0.000 0.753 237 K HN 0.675 nan 8.250 nan 0.000 0.466 238 E N -1.263 118.938 120.200 0.001 0.000 2.736 238 E HA 0.247 4.594 4.350 -0.004 0.000 0.208 238 E C 0.538 177.138 176.600 0.000 0.000 0.996 238 E CA -0.439 55.961 56.400 -0.000 0.000 1.104 238 E CB 0.475 30.175 29.700 -0.001 0.000 1.111 238 E HN 0.073 nan 8.360 nan 0.000 0.455 239 G N -0.023 108.779 108.800 0.004 0.000 2.736 239 G HA2 0.239 4.196 3.960 -0.004 0.000 0.229 239 G HA3 0.239 4.196 3.960 -0.004 0.000 0.229 239 G C 0.224 175.132 174.900 0.014 0.000 1.380 239 G CA 0.153 45.258 45.100 0.007 0.000 1.040 239 G HN 0.078 nan 8.290 nan 0.000 0.568 240 T N -1.756 112.812 114.554 0.023 0.000 2.969 240 T HA 0.262 4.609 4.350 -0.004 0.000 0.258 240 T C 0.192 174.925 174.700 0.054 0.000 0.962 240 T CA 0.011 62.129 62.100 0.029 0.000 0.903 240 T CB 0.151 69.030 68.868 0.019 0.000 1.177 240 T HN 0.171 nan 8.240 nan 0.000 0.511 241 V N 3.429 123.396 119.914 0.088 0.000 2.509 241 V HA 0.633 4.750 4.120 -0.004 0.000 0.284 241 V C 0.622 176.811 176.094 0.159 0.000 1.047 241 V CA -0.284 62.115 62.300 0.165 0.000 0.952 241 V CB 1.341 33.293 31.823 0.215 0.000 0.988 241 V HN 0.638 nan 8.190 nan 0.000 0.469 242 T N 1.134 115.772 114.554 0.140 0.000 2.831 242 T HA 0.675 5.023 4.350 -0.004 0.000 0.287 242 T C 0.922 175.646 174.700 0.041 0.000 1.070 242 T CA -0.017 62.096 62.100 0.022 0.000 1.010 242 T CB 1.883 70.760 68.868 0.016 0.000 1.264 242 T HN 0.639 nan 8.240 nan 0.000 0.532 243 A N 0.164 122.962 122.820 -0.037 0.000 1.969 243 A HA 0.263 4.580 4.320 -0.004 0.000 0.218 243 A C 2.296 179.911 177.584 0.052 0.000 1.169 243 A CA 1.833 53.873 52.037 0.004 0.000 0.635 243 A CB -1.637 17.345 19.000 -0.030 0.000 0.810 243 A HN 1.148 nan 8.150 nan 0.000 0.445 244 G N 1.227 110.050 108.800 0.038 0.000 2.459 244 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.217 244 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.217 244 G C 1.139 176.083 174.900 0.073 0.000 1.183 244 G CA 1.324 46.448 45.100 0.040 0.000 0.776 244 G HN 0.781 nan 8.290 nan 0.000 0.552 245 N N 0.357 119.123 118.700 0.109 0.000 2.280 245 N HA 0.451 5.189 4.740 -0.004 0.000 0.192 245 N C 0.531 176.144 175.510 0.172 0.000 1.109 245 N CA 0.429 53.568 53.050 0.148 0.000 0.855 245 N CB 0.290 38.868 38.487 0.152 0.000 0.974 245 N HN 0.395 nan 8.380 nan 0.000 0.482 246 A N -0.351 122.572 122.820 0.171 0.000 2.293 246 A HA 0.620 4.937 4.320 -0.004 0.000 0.302 246 A C 0.472 178.047 177.584 -0.014 0.000 1.119 246 A CA -0.599 51.489 52.037 0.085 0.000 0.823 246 A CB 0.772 19.945 19.000 0.287 0.000 1.097 246 A HN 0.213 nan 8.150 nan 0.000 0.491 247 S N -0.523 115.053 115.700 -0.208 0.000 2.633 247 S HA 0.542 5.009 4.470 -0.004 0.000 0.257 247 S C 0.746 175.364 174.600 0.030 0.000 1.265 247 S CA 0.252 58.414 58.200 -0.063 0.000 0.980 247 S CB 0.420 63.504 63.200 -0.194 0.000 1.017 247 S HN 1.272 nan 8.310 nan 0.000 0.577 248 G N -0.346 108.478 108.800 0.041 0.000 2.887 248 G HA2 0.613 4.570 3.960 -0.004 0.000 0.277 248 G HA3 0.613 4.570 3.960 -0.004 0.000 0.277 248 G C -1.477 173.336 174.900 -0.144 0.000 1.346 248 G CA -0.895 44.165 45.100 -0.067 0.000 1.058 248 G HN 0.680 nan 8.290 nan 0.000 0.535 249 L N 0.734 121.823 121.223 -0.223 0.000 2.264 249 L HA 0.456 4.794 4.340 -0.004 0.000 0.289 249 L C -0.425 176.362 176.870 -0.139 0.000 1.044 249 L CA -0.529 54.172 54.840 -0.230 0.000 0.807 249 L CB 1.134 42.835 42.059 -0.598 0.000 1.192 249 L HN 0.449 nan 8.230 nan 0.000 0.425 250 N N 1.021 119.671 118.700 -0.083 0.000 2.525 250 N HA 0.486 5.224 4.740 -0.004 0.000 0.270 250 N C -1.771 173.740 175.510 0.002 0.000 1.321 250 N CA -0.941 52.064 53.050 -0.075 0.000 0.797 250 N CB 1.978 40.350 38.487 -0.192 0.000 1.529 250 N HN 0.419 nan 8.380 nan 0.000 0.491 251 D N -0.277 120.146 120.400 0.038 0.000 2.269 251 D HA 0.766 5.404 4.640 -0.004 0.000 0.244 251 D C 0.088 176.454 176.300 0.109 0.000 0.992 251 D CA -0.318 53.736 54.000 0.090 0.000 0.894 251 D CB 1.896 42.822 40.800 0.210 0.000 1.248 251 D HN 0.654 nan 8.370 nan 0.000 0.468 252 G N -1.054 107.748 108.800 0.003 0.000 2.321 252 G HA2 0.586 4.543 3.960 -0.004 0.000 0.298 252 G HA3 0.586 4.543 3.960 -0.004 0.000 0.298 252 G C -1.992 172.826 174.900 -0.136 0.000 1.385 252 G CA -0.210 44.858 45.100 -0.053 0.000 0.856 252 G HN 0.638 nan 8.290 nan 0.000 0.584 253 A N -1.194 121.542 122.820 -0.140 0.000 2.566 253 A HA 1.153 5.470 4.320 -0.004 0.000 0.292 253 A C -0.239 177.305 177.584 -0.066 0.000 1.112 253 A CA 0.218 52.188 52.037 -0.113 0.000 0.707 253 A CB 1.624 20.541 19.000 -0.138 0.000 1.302 253 A HN 2.631 nan 8.150 nan 0.000 0.409 254 A N -0.528 122.262 122.820 -0.049 0.000 2.574 254 A HA 0.990 5.307 4.320 -0.004 0.000 0.297 254 A C -0.567 177.004 177.584 -0.021 0.000 1.062 254 A CA 0.112 52.138 52.037 -0.019 0.000 0.686 254 A CB 1.173 20.173 19.000 -0.000 0.000 1.285 254 A HN 2.670 nan 8.150 nan 0.000 0.403 255 A N -0.098 122.722 122.820 0.001 0.000 2.609 255 A HA 1.043 5.360 4.320 -0.004 0.000 0.291 255 A C -0.511 177.080 177.584 0.012 0.000 1.096 255 A CA 0.004 52.035 52.037 -0.011 0.000 0.684 255 A CB 1.175 20.161 19.000 -0.023 0.000 1.282 255 A HN 2.664 nan 8.150 nan 0.000 0.412 256 A N -0.015 122.799 122.820 -0.010 0.000 2.515 256 A HA 0.797 5.114 4.320 -0.004 0.000 0.296 256 A C -1.525 176.047 177.584 -0.020 0.000 1.094 256 A CA -0.417 51.617 52.037 -0.006 0.000 0.718 256 A CB 1.361 20.351 19.000 -0.017 0.000 1.307 256 A HN 1.804 nan 8.150 nan 0.000 0.408 257 L N 2.319 123.534 121.223 -0.014 0.000 2.319 257 L HA 0.571 4.909 4.340 -0.004 0.000 0.281 257 L C -1.498 175.360 176.870 -0.020 0.000 1.005 257 L CA -0.779 54.051 54.840 -0.017 0.000 0.828 257 L CB 0.818 42.875 42.059 -0.004 0.000 1.227 257 L HN 0.565 nan 8.230 nan 0.000 0.415 258 L N 6.122 127.329 121.223 -0.025 0.000 2.334 258 L HA 0.672 5.009 4.340 -0.004 0.000 0.275 258 L C 0.050 176.912 176.870 -0.013 0.000 1.036 258 L CA -0.376 54.450 54.840 -0.023 0.000 0.807 258 L CB 1.415 43.454 42.059 -0.032 0.000 1.231 258 L HN 0.852 nan 8.230 nan 0.000 0.438 259 M N -0.200 119.395 119.600 -0.008 0.000 2.833 259 M HA 0.473 4.950 4.480 -0.004 0.000 0.270 259 M C -0.349 175.951 176.300 0.001 0.000 1.209 259 M CA -0.738 54.561 55.300 -0.002 0.000 0.826 259 M CB 1.970 34.570 32.600 -0.000 0.000 1.657 259 M HN 0.425 nan 8.290 nan 0.000 0.492 260 S N -0.294 115.409 115.700 0.005 0.000 2.589 260 S HA 0.148 4.616 4.470 -0.004 0.000 0.265 260 S C 0.634 175.239 174.600 0.008 0.000 1.342 260 S CA 0.523 58.728 58.200 0.008 0.000 1.005 260 S CB 1.135 64.341 63.200 0.010 0.000 0.909 260 S HN 0.973 nan 8.310 nan 0.000 0.555 261 E N 1.276 121.482 120.200 0.011 0.000 2.150 261 E HA -0.083 4.265 4.350 -0.004 0.000 0.193 261 E C 2.024 178.630 176.600 0.010 0.000 0.985 261 E CA 1.022 57.429 56.400 0.011 0.000 0.814 261 E CB -0.484 29.225 29.700 0.016 0.000 0.752 261 E HN 0.828 nan 8.360 nan 0.000 0.466 262 A N 0.961 123.788 122.820 0.011 0.000 1.872 262 A HA -0.183 4.135 4.320 -0.004 0.000 0.214 262 A C 2.007 179.596 177.584 0.008 0.000 1.187 262 A CA 1.507 53.550 52.037 0.010 0.000 0.614 262 A CB -0.513 18.494 19.000 0.010 0.000 0.826 262 A HN 0.328 nan 8.150 nan 0.000 0.442 263 E N 0.349 120.553 120.200 0.008 0.000 2.085 263 E HA -0.147 4.200 4.350 -0.004 0.000 0.194 263 E C 1.984 178.588 176.600 0.006 0.000 0.994 263 E CA 1.724 58.128 56.400 0.007 0.000 0.801 263 E CB -0.387 29.317 29.700 0.006 0.000 0.743 263 E HN 0.485 nan 8.360 nan 0.000 0.453 264 A N 0.018 122.841 122.820 0.005 0.000 1.908 264 A HA -0.210 4.107 4.320 -0.004 0.000 0.218 264 A C 2.435 180.021 177.584 0.005 0.000 1.181 264 A CA 1.955 53.995 52.037 0.004 0.000 0.627 264 A CB -1.054 17.947 19.000 0.002 0.000 0.818 264 A HN 0.345 nan 8.150 nan 0.000 0.445 265 S N -0.838 114.865 115.700 0.006 0.000 2.368 265 S HA -0.167 4.300 4.470 -0.004 0.000 0.225 265 S C 2.175 176.779 174.600 0.006 0.000 1.030 265 S CA 1.356 59.560 58.200 0.006 0.000 0.999 265 S CB -0.331 62.873 63.200 0.007 0.000 0.844 265 S HN 0.618 nan 8.310 nan 0.000 0.459 266 R N 0.260 120.764 120.500 0.006 0.000 2.105 266 R HA 0.032 4.370 4.340 -0.004 0.000 0.239 266 R C 2.284 178.588 176.300 0.006 0.000 1.135 266 R CA 1.340 57.444 56.100 0.006 0.000 0.967 266 R CB -0.206 30.098 30.300 0.006 0.000 0.861 266 R HN 0.350 nan 8.270 nan 0.000 0.442 267 R N -0.568 119.936 120.500 0.006 0.000 2.313 267 R HA 0.064 4.402 4.340 -0.004 0.000 0.199 267 R C 0.978 177.281 176.300 0.006 0.000 0.958 267 R CA 0.524 56.628 56.100 0.006 0.000 1.047 267 R CB 0.471 30.775 30.300 0.006 0.000 0.955 267 R HN 0.403 nan 8.270 nan 0.000 0.481 268 G N 1.392 110.196 108.800 0.006 0.000 2.155 268 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.257 268 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.257 268 G C 0.196 175.099 174.900 0.006 0.000 0.983 268 G CA -0.061 45.043 45.100 0.006 0.000 0.676 268 G HN 0.253 nan 8.290 nan 0.000 0.528 269 I N 0.500 121.073 120.570 0.005 0.000 2.474 269 I HA 0.254 4.421 4.170 -0.004 0.000 0.287 269 I C 0.482 176.599 176.117 0.001 0.000 1.048 269 I CA -0.466 60.837 61.300 0.004 0.000 1.383 269 I CB 1.324 39.326 38.000 0.003 0.000 1.412 269 I HN -0.050 nan 8.210 nan 0.000 0.531 270 Q N 7.540 127.340 119.800 -0.000 0.000 2.368 270 Q HA 0.407 4.745 4.340 -0.004 0.000 0.256 270 Q C -2.368 173.622 176.000 -0.017 0.000 0.980 270 Q CA -1.856 53.944 55.803 -0.006 0.000 0.887 270 Q CB 1.427 30.163 28.738 -0.003 0.000 1.221 270 Q HN 0.293 nan 8.270 nan 0.000 0.458 271 P HA 0.110 nan 4.420 nan 0.000 0.277 271 P C 0.708 177.971 177.300 -0.062 0.000 1.240 271 P CA -0.627 62.451 63.100 -0.036 0.000 0.798 271 P CB 0.903 32.588 31.700 -0.024 0.000 0.979 272 L N 0.438 121.598 121.223 -0.105 0.000 2.127 272 L HA 0.121 4.459 4.340 -0.004 0.000 0.211 272 L C 1.304 178.109 176.870 -0.108 0.000 1.089 272 L CA 1.709 56.449 54.840 -0.167 0.000 0.757 272 L CB -1.651 40.244 42.059 -0.273 0.000 0.899 272 L HN 0.720 nan 8.230 nan 0.000 0.434 273 G N -1.807 106.955 108.800 -0.063 0.000 2.387 273 G HA2 0.371 4.328 3.960 -0.004 0.000 0.294 273 G HA3 0.371 4.328 3.960 -0.004 0.000 0.294 273 G C -1.322 173.578 174.900 -0.000 0.000 1.509 273 G CA -0.896 44.191 45.100 -0.023 0.000 0.806 273 G HN -0.010 nan 8.290 nan 0.000 0.546 274 R N 0.166 120.684 120.500 0.029 0.000 2.407 274 R HA 0.644 4.981 4.340 -0.004 0.000 0.303 274 R C -0.282 176.047 176.300 0.047 0.000 0.981 274 R CA -0.815 55.308 56.100 0.038 0.000 0.905 274 R CB 0.861 31.194 30.300 0.054 0.000 1.099 274 R HN 0.384 nan 8.270 nan 0.000 0.459 275 I N 6.629 127.218 120.570 0.032 0.000 2.294 275 I HA 0.017 4.184 4.170 -0.004 0.000 0.295 275 I C 1.477 177.609 176.117 0.026 0.000 1.098 275 I CA -0.310 61.009 61.300 0.032 0.000 1.277 275 I CB 1.371 39.384 38.000 0.022 0.000 1.434 275 I HN 0.634 nan 8.210 nan 0.000 0.498 276 V N 2.705 122.614 119.914 -0.008 0.000 2.878 276 V HA 0.122 4.239 4.120 -0.004 0.000 0.250 276 V C 0.772 176.796 176.094 -0.117 0.000 1.075 276 V CA 1.131 63.387 62.300 -0.074 0.000 1.096 276 V CB -0.144 31.587 31.823 -0.155 0.000 0.724 276 V HN 0.762 nan 8.190 nan 0.000 0.467 277 S N -0.789 114.857 115.700 -0.090 0.000 2.615 277 S HA 0.616 5.084 4.470 -0.004 0.000 0.268 277 S C -1.446 173.234 174.600 0.133 0.000 1.146 277 S CA -0.266 57.918 58.200 -0.026 0.000 0.818 277 S CB 1.413 64.501 63.200 -0.186 0.000 1.111 277 S HN 1.372 nan 8.310 nan 0.000 0.465 278 W N 0.466 121.723 121.300 -0.072 0.000 2.988 278 W HA 0.857 5.512 4.660 -0.008 0.000 0.355 278 W C -1.600 174.904 176.519 -0.025 0.000 1.233 278 W CA -0.826 56.497 57.345 -0.037 0.000 1.176 278 W CB 0.901 30.351 29.460 -0.017 0.000 1.477 278 W HN 1.575 nan 8.180 nan 0.000 0.582 279 A N 0.959 123.662 122.820 -0.194 0.000 2.608 279 A HA 0.657 4.974 4.320 -0.004 0.000 0.292 279 A C -1.622 175.900 177.584 -0.103 0.000 1.066 279 A CA -0.315 51.403 52.037 -0.532 0.000 0.676 279 A CB 1.490 20.316 19.000 -0.290 0.000 1.277 279 A HN 0.856 nan 8.150 nan 0.000 0.413 280 T N -0.004 114.459 114.554 -0.151 0.000 2.912 280 T HA 0.701 5.048 4.350 -0.004 0.000 0.299 280 T C -1.509 173.194 174.700 0.005 0.000 1.052 280 T CA -0.254 61.892 62.100 0.076 0.000 0.996 280 T CB 1.257 70.278 68.868 0.256 0.000 1.070 280 T HN 1.438 nan 8.240 nan 0.000 0.465 281 V N 2.094 122.030 119.914 0.036 0.000 3.147 281 V HA 0.841 4.959 4.120 -0.004 0.000 0.306 281 V C 0.545 176.661 176.094 0.036 0.000 1.209 281 V CA -0.882 61.428 62.300 0.016 0.000 1.023 281 V CB 2.267 34.089 31.823 -0.001 0.000 1.059 281 V HN 1.109 nan 8.190 nan 0.000 0.435 282 G N 0.451 109.267 108.800 0.025 0.000 2.417 282 G HA2 0.807 4.765 3.960 -0.004 0.000 0.334 282 G HA3 0.807 4.765 3.960 -0.004 0.000 0.334 282 G C -0.716 174.198 174.900 0.025 0.000 1.150 282 G CA -0.205 44.913 45.100 0.030 0.000 0.923 282 G HN 1.334 nan 8.290 nan 0.000 0.485 283 V N -1.741 118.192 119.914 0.031 0.000 3.165 283 V HA 0.622 4.739 4.120 -0.004 0.000 0.309 283 V C -0.724 175.387 176.094 0.028 0.000 1.267 283 V CA -1.261 61.057 62.300 0.031 0.000 1.067 283 V CB 1.688 33.539 31.823 0.047 0.000 1.082 283 V HN 0.561 nan 8.190 nan 0.000 0.451 284 D N 1.717 122.136 120.400 0.031 0.000 2.472 284 D HA 0.232 4.869 4.640 -0.004 0.000 0.248 284 D C -1.646 174.702 176.300 0.081 0.000 1.174 284 D CA -1.158 52.867 54.000 0.041 0.000 0.883 284 D CB 1.793 42.614 40.800 0.034 0.000 1.149 284 D HN 0.414 nan 8.370 nan 0.000 0.488 285 P HA -0.166 nan 4.420 nan 0.000 0.217 285 P C 1.137 178.571 177.300 0.223 0.000 1.148 285 P CA 1.289 64.518 63.100 0.215 0.000 0.828 285 P CB 0.252 32.146 31.700 0.323 0.000 0.783 286 K N -0.446 120.042 120.400 0.146 0.000 2.103 286 K HA -0.078 4.240 4.320 -0.004 0.000 0.207 286 K C 1.057 177.679 176.600 0.036 0.000 1.048 286 K CA 1.671 57.974 56.287 0.028 0.000 0.930 286 K CB -0.430 31.986 32.500 -0.139 0.000 0.716 286 K HN 0.180 nan 8.250 nan 0.000 0.444 287 V N -0.405 119.537 119.914 0.046 0.000 2.843 287 V HA 0.111 4.228 4.120 -0.004 0.000 0.366 287 V C 1.044 177.176 176.094 0.064 0.000 1.283 287 V CA -0.423 61.904 62.300 0.045 0.000 1.303 287 V CB -0.030 31.833 31.823 0.067 0.000 1.418 287 V HN 0.149 nan 8.190 nan 0.000 0.598 288 M N 0.920 120.566 119.600 0.077 0.000 2.267 288 M HA 0.160 4.637 4.480 -0.004 0.000 0.263 288 M C 1.780 178.129 176.300 0.082 0.000 1.063 288 M CA 2.451 57.808 55.300 0.095 0.000 1.090 288 M CB -1.401 31.274 32.600 0.126 0.000 1.392 288 M HN 0.285 nan 8.290 nan 0.000 0.422 289 G N 0.150 108.986 108.800 0.061 0.000 2.479 289 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.220 289 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.220 289 G C 1.499 176.412 174.900 0.022 0.000 1.115 289 G CA 1.260 46.391 45.100 0.052 0.000 0.757 289 G HN 0.732 nan 8.290 nan 0.000 0.560 290 T N -1.705 112.870 114.554 0.034 0.000 3.215 290 T HA 0.255 4.603 4.350 -0.004 0.000 0.254 290 T C 2.210 176.935 174.700 0.043 0.000 1.149 290 T CA 0.902 63.022 62.100 0.033 0.000 1.042 290 T CB 0.226 69.156 68.868 0.104 0.000 0.966 290 T HN 0.155 nan 8.240 nan 0.000 0.534 291 G N 2.768 111.601 108.800 0.055 0.000 2.476 291 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.218 291 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.218 291 G C -0.581 174.357 174.900 0.063 0.000 1.164 291 G CA 0.658 45.797 45.100 0.066 0.000 0.768 291 G HN 0.478 nan 8.290 nan 0.000 0.560 292 P HA -0.040 nan 4.420 nan 0.000 0.219 292 P C 1.816 179.144 177.300 0.047 0.000 1.146 292 P CA 0.602 63.754 63.100 0.087 0.000 0.808 292 P CB -0.018 31.751 31.700 0.116 0.000 0.779 293 I N 0.885 121.456 120.570 0.002 0.000 2.058 293 I HA -0.172 3.995 4.170 -0.004 0.000 0.235 293 I C -0.362 175.748 176.117 -0.012 0.000 1.053 293 I CA 2.113 63.391 61.300 -0.037 0.000 1.313 293 I CB -2.008 35.979 38.000 -0.020 0.000 1.039 293 I HN 0.048 nan 8.210 nan 0.000 0.396 294 P HA -0.102 nan 4.420 nan 0.000 0.221 294 P C 1.193 178.497 177.300 0.007 0.000 1.150 294 P CA 1.712 64.816 63.100 0.006 0.000 0.800 294 P CB 0.028 31.733 31.700 0.010 0.000 0.787 295 A N 0.312 123.148 122.820 0.027 0.000 1.872 295 A HA -0.074 4.243 4.320 -0.004 0.000 0.214 295 A C 2.478 180.091 177.584 0.048 0.000 1.187 295 A CA 1.758 53.816 52.037 0.035 0.000 0.614 295 A CB -1.378 17.664 19.000 0.070 0.000 0.826 295 A HN 0.141 nan 8.150 nan 0.000 0.442 296 S N -0.183 115.568 115.700 0.085 0.000 2.356 296 S HA -0.174 4.293 4.470 -0.004 0.000 0.223 296 S C 2.068 176.717 174.600 0.083 0.000 1.032 296 S CA 1.405 59.683 58.200 0.130 0.000 1.005 296 S CB -0.366 62.969 63.200 0.225 0.000 0.867 296 S HN 0.564 nan 8.310 nan 0.000 0.449 297 R N 1.007 121.528 120.500 0.035 0.000 2.103 297 R HA -0.066 4.271 4.340 -0.004 0.000 0.242 297 R C 2.391 178.689 176.300 -0.003 0.000 1.142 297 R CA 1.050 57.159 56.100 0.015 0.000 0.960 297 R CB -0.187 30.109 30.300 -0.007 0.000 0.858 297 R HN 0.160 nan 8.270 nan 0.000 0.439 298 K N 0.580 120.966 120.400 -0.024 0.000 2.001 298 K HA -0.032 4.285 4.320 -0.004 0.000 0.208 298 K C 2.020 178.566 176.600 -0.090 0.000 1.048 298 K CA 1.463 57.711 56.287 -0.066 0.000 0.932 298 K CB -0.365 32.080 32.500 -0.092 0.000 0.715 298 K HN 0.129 nan 8.250 nan 0.000 0.437 299 A N 1.688 124.466 122.820 -0.070 0.000 1.873 299 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 299 A C 2.397 179.917 177.584 -0.106 0.000 1.193 299 A CA 1.722 53.710 52.037 -0.082 0.000 0.629 299 A CB -0.898 18.100 19.000 -0.003 0.000 0.826 299 A HN 0.314 nan 8.150 nan 0.000 0.447 300 L N -0.947 120.260 121.223 -0.027 0.000 2.127 300 L HA -0.218 4.119 4.340 -0.004 0.000 0.211 300 L C 2.692 179.538 176.870 -0.040 0.000 1.089 300 L CA 1.749 56.589 54.840 -0.000 0.000 0.757 300 L CB -0.458 41.681 42.059 0.135 0.000 0.899 300 L HN 0.615 nan 8.230 nan 0.000 0.434 301 E N 0.373 120.547 120.200 -0.045 0.000 2.046 301 E HA -0.198 4.149 4.350 -0.004 0.000 0.190 301 E C 2.322 178.870 176.600 -0.086 0.000 0.982 301 E CA 0.837 57.211 56.400 -0.043 0.000 0.800 301 E CB 0.120 29.796 29.700 -0.040 0.000 0.756 301 E HN 0.388 nan 8.360 nan 0.000 0.449 302 R N -0.042 120.381 120.500 -0.129 0.000 2.159 302 R HA -0.115 4.222 4.340 -0.004 0.000 0.237 302 R C 2.238 178.424 176.300 -0.191 0.000 1.131 302 R CA 1.009 57.019 56.100 -0.150 0.000 0.982 302 R CB -0.184 30.006 30.300 -0.184 0.000 0.868 302 R HN 0.135 nan 8.270 nan 0.000 0.453 303 A N -0.147 122.489 122.820 -0.307 0.000 1.970 303 A HA 0.118 4.435 4.320 -0.004 0.000 0.216 303 A C 1.633 178.996 177.584 -0.369 0.000 1.170 303 A CA 1.222 52.922 52.037 -0.561 0.000 0.645 303 A CB -0.176 18.131 19.000 -1.155 0.000 0.816 303 A HN 0.447 nan 8.150 nan 0.000 0.447 304 G N -3.647 105.070 108.800 -0.138 0.000 2.131 304 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.223 304 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.223 304 G C -0.392 174.696 174.900 0.313 0.000 0.990 304 G CA 0.086 45.236 45.100 0.083 0.000 0.671 304 G HN 0.364 nan 8.290 nan 0.000 0.521 305 W N 1.145 122.462 121.300 0.028 0.000 2.606 305 W HA 0.711 5.369 4.660 -0.002 0.000 0.332 305 W C 0.533 177.077 176.519 0.042 0.000 1.052 305 W CA -1.837 55.530 57.345 0.036 0.000 1.223 305 W CB 0.881 30.368 29.460 0.045 0.000 1.383 305 W HN 0.011 nan 8.180 nan 0.000 0.524 306 K N 2.048 122.605 120.400 0.261 0.000 2.107 306 K HA 0.301 4.618 4.320 -0.004 0.000 0.251 306 K C 1.273 177.991 176.600 0.197 0.000 1.012 306 K CA -0.672 55.719 56.287 0.173 0.000 0.920 306 K CB 1.319 33.883 32.500 0.107 0.000 1.033 306 K HN 0.317 nan 8.250 nan 0.000 0.478 307 I N 1.019 121.692 120.570 0.172 0.000 2.264 307 I HA -0.231 3.937 4.170 -0.004 0.000 0.248 307 I C 2.102 178.337 176.117 0.198 0.000 1.111 307 I CA 1.657 63.087 61.300 0.218 0.000 1.382 307 I CB -0.427 37.679 38.000 0.176 0.000 1.060 307 I HN 0.904 nan 8.210 nan 0.000 0.418 308 G N -0.040 108.838 108.800 0.129 0.000 2.559 308 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.216 308 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.216 308 G C 1.133 176.057 174.900 0.040 0.000 1.126 308 G CA 0.427 45.581 45.100 0.090 0.000 0.778 308 G HN 0.305 nan 8.290 nan 0.000 0.543 309 D N 0.392 120.803 120.400 0.018 0.000 2.224 309 D HA 0.000 4.638 4.640 -0.004 0.000 0.205 309 D C 1.361 177.582 176.300 -0.132 0.000 0.965 309 D CA 0.086 54.027 54.000 -0.098 0.000 0.852 309 D CB 0.021 40.698 40.800 -0.206 0.000 0.947 309 D HN 0.245 nan 8.370 nan 0.000 0.494 310 L N 1.798 123.009 121.223 -0.021 0.000 2.525 310 L HA -0.019 4.318 4.340 -0.004 0.000 0.278 310 L C 1.203 178.045 176.870 -0.047 0.000 1.218 310 L CA 0.201 55.032 54.840 -0.015 0.000 0.878 310 L CB 0.627 42.737 42.059 0.085 0.000 1.127 310 L HN -0.128 nan 8.230 nan 0.000 0.492 311 D N 2.360 122.716 120.400 -0.073 0.000 2.423 311 D HA 0.203 4.840 4.640 -0.004 0.000 0.208 311 D C -0.104 176.155 176.300 -0.068 0.000 1.068 311 D CA 0.419 54.378 54.000 -0.068 0.000 0.860 311 D CB 1.097 41.852 40.800 -0.075 0.000 0.992 311 D HN 0.167 nan 8.370 nan 0.000 0.504 312 L N 0.495 121.673 121.223 -0.075 0.000 2.518 312 L HA 0.423 4.760 4.340 -0.004 0.000 0.257 312 L C -1.818 174.966 176.870 -0.143 0.000 0.980 312 L CA -0.758 54.023 54.840 -0.098 0.000 0.837 312 L CB 2.574 44.596 42.059 -0.062 0.000 1.410 312 L HN -0.311 nan 8.230 nan 0.000 0.410 313 V N 2.261 122.040 119.914 -0.224 0.000 2.888 313 V HA 0.616 4.733 4.120 -0.004 0.000 0.309 313 V C -1.154 174.797 176.094 -0.238 0.000 1.114 313 V CA -0.660 61.437 62.300 -0.339 0.000 0.940 313 V CB 2.109 33.451 31.823 -0.802 0.000 1.021 313 V HN 0.669 nan 8.190 nan 0.000 0.426 314 E N 2.770 122.878 120.200 -0.153 0.000 2.207 314 E HA 0.588 4.936 4.350 -0.004 0.000 0.250 314 E C -0.585 176.006 176.600 -0.015 0.000 0.890 314 E CA -0.296 56.072 56.400 -0.053 0.000 0.749 314 E CB 1.956 31.662 29.700 0.010 0.000 1.193 314 E HN 0.818 nan 8.360 nan 0.000 0.423 315 A N 4.088 126.914 122.820 0.010 0.000 2.322 315 A HA 0.269 4.586 4.320 -0.004 0.000 0.327 315 A C 0.274 177.934 177.584 0.126 0.000 1.394 315 A CA -0.697 51.410 52.037 0.118 0.000 0.921 315 A CB -0.077 19.063 19.000 0.233 0.000 1.153 315 A HN 0.475 nan 8.150 nan 0.000 0.523 316 N N 1.948 120.711 118.700 0.105 0.000 2.293 316 N HA -0.042 4.695 4.740 -0.004 0.000 0.253 316 N C -0.177 175.369 175.510 0.059 0.000 1.248 316 N CA 0.862 53.958 53.050 0.076 0.000 0.845 316 N CB 0.382 38.906 38.487 0.061 0.000 1.073 316 N HN 0.630 nan 8.380 nan 0.000 0.464 317 E N 2.472 122.701 120.200 0.049 0.000 2.079 317 E HA 0.264 4.611 4.350 -0.004 0.000 0.252 317 E C 0.174 176.696 176.600 -0.130 0.000 0.992 317 E CA -0.518 55.914 56.400 0.053 0.000 0.829 317 E CB 0.577 30.400 29.700 0.204 0.000 1.158 317 E HN 0.675 nan 8.360 nan 0.000 0.435 318 A N 3.495 126.189 122.820 -0.210 0.000 1.854 318 A HA 0.063 4.380 4.320 -0.004 0.000 0.214 318 A C 0.284 177.430 177.584 -0.730 0.000 1.192 318 A CA 0.980 52.734 52.037 -0.472 0.000 0.611 318 A CB 0.160 19.022 19.000 -0.231 0.000 0.832 318 A HN 0.436 nan 8.150 nan 0.000 0.442 319 F N -3.680 116.232 119.950 -0.062 0.000 2.588 319 F HA 0.591 5.115 4.527 -0.005 0.000 0.310 319 F C 1.150 176.875 175.800 -0.125 0.000 1.082 319 F CA -0.449 57.524 58.000 -0.045 0.000 0.929 319 F CB 1.737 40.706 39.000 -0.051 0.000 1.254 319 F HN 0.129 nan 8.300 nan 0.000 0.455 320 A N 1.802 124.656 122.820 0.056 0.000 1.892 320 A HA -0.142 4.175 4.320 -0.004 0.000 0.218 320 A C 2.261 179.664 177.584 -0.301 0.000 1.188 320 A CA 2.482 54.385 52.037 -0.224 0.000 0.631 320 A CB -1.187 17.814 19.000 0.001 0.000 0.822 320 A HN 0.946 nan 8.150 nan 0.000 0.447 321 A N 0.206 122.970 122.820 -0.093 0.000 1.859 321 A HA -0.281 4.037 4.320 -0.004 0.000 0.217 321 A C 2.179 179.642 177.584 -0.201 0.000 1.198 321 A CA 2.570 54.533 52.037 -0.123 0.000 0.629 321 A CB -0.866 18.092 19.000 -0.070 0.000 0.830 321 A HN 0.773 nan 8.150 nan 0.000 0.446 322 Q N -0.142 119.583 119.800 -0.125 0.000 2.084 322 Q HA 0.109 4.447 4.340 -0.004 0.000 0.202 322 Q C 1.933 177.787 176.000 -0.243 0.000 0.978 322 Q CA 2.187 57.892 55.803 -0.163 0.000 0.844 322 Q CB -0.982 27.741 28.738 -0.026 0.000 0.898 322 Q HN 0.511 nan 8.270 nan 0.000 0.426 323 A N 0.662 123.322 122.820 -0.266 0.000 1.883 323 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 323 A C 2.380 179.735 177.584 -0.381 0.000 1.186 323 A CA 1.551 53.403 52.037 -0.307 0.000 0.624 323 A CB -1.259 17.462 19.000 -0.466 0.000 0.822 323 A HN 0.651 nan 8.150 nan 0.000 0.444 324 C N -1.037 117.933 119.300 -0.550 0.000 2.425 324 C HA 0.075 4.532 4.460 -0.004 0.000 0.277 324 C C 3.289 178.045 174.990 -0.389 0.000 1.280 324 C CA 0.586 59.376 59.018 -0.381 0.000 1.744 324 C CB -1.483 26.062 27.740 -0.325 0.000 1.989 324 C HN 0.708 nan 8.230 nan 0.000 0.491 325 A N 0.606 123.080 122.820 -0.575 0.000 1.865 325 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 325 A C 2.311 179.351 177.584 -0.907 0.000 1.191 325 A CA 2.374 53.745 52.037 -1.110 0.000 0.623 325 A CB -0.884 17.372 19.000 -1.241 0.000 0.826 325 A HN 0.354 nan 8.150 nan 0.000 0.444 326 V N 0.971 120.581 119.914 -0.506 0.000 2.343 326 V HA -0.269 3.849 4.120 -0.004 0.000 0.247 326 V C 2.301 178.198 176.094 -0.329 0.000 1.051 326 V CA 2.210 64.314 62.300 -0.327 0.000 1.036 326 V CB -1.094 30.665 31.823 -0.108 0.000 0.654 326 V HN 0.556 nan 8.190 nan 0.000 0.451 327 N N 0.214 118.826 118.700 -0.146 0.000 2.120 327 N HA -0.176 4.561 4.740 -0.004 0.000 0.188 327 N C 1.815 177.216 175.510 -0.182 0.000 1.024 327 N CA 1.451 54.480 53.050 -0.034 0.000 0.852 327 N CB -0.339 38.273 38.487 0.208 0.000 1.003 327 N HN 0.498 nan 8.380 nan 0.000 0.424 328 K N 0.627 120.901 120.400 -0.211 0.000 2.057 328 K HA -0.087 4.230 4.320 -0.004 0.000 0.206 328 K C 1.637 178.180 176.600 -0.094 0.000 1.050 328 K CA 1.167 57.376 56.287 -0.131 0.000 0.935 328 K CB 0.000 32.429 32.500 -0.119 0.000 0.715 328 K HN 0.116 nan 8.250 nan 0.000 0.439 329 D N 0.268 120.543 120.400 -0.208 0.000 2.103 329 D HA -0.124 4.513 4.640 -0.004 0.000 0.199 329 D C 1.915 178.135 176.300 -0.134 0.000 0.978 329 D CA 1.031 55.028 54.000 -0.004 0.000 0.829 329 D CB 0.204 41.038 40.800 0.057 0.000 0.981 329 D HN 0.206 nan 8.370 nan 0.000 0.464 330 L N -0.358 120.645 121.223 -0.366 0.000 2.179 330 L HA 0.104 4.442 4.340 -0.004 0.000 0.208 330 L C 1.939 178.565 176.870 -0.407 0.000 1.096 330 L CA 0.840 55.380 54.840 -0.500 0.000 0.779 330 L CB -0.135 41.309 42.059 -1.026 0.000 0.922 330 L HN 0.264 nan 8.230 nan 0.000 0.443 331 G N -0.669 107.904 108.800 -0.377 0.000 2.159 331 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.256 331 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.256 331 G C 0.000 174.911 174.900 0.018 0.000 0.977 331 G CA 0.105 45.130 45.100 -0.125 0.000 0.652 331 G HN 0.348 nan 8.290 nan 0.000 0.531 332 W N 0.959 122.281 121.300 0.037 0.000 2.187 332 W HA 0.535 5.192 4.660 -0.005 0.000 0.348 332 W C 0.137 176.676 176.519 0.033 0.000 1.282 332 W CA -1.857 55.510 57.345 0.037 0.000 1.271 332 W CB 0.212 29.697 29.460 0.043 0.000 1.170 332 W HN 0.118 nan 8.180 nan 0.000 0.583 333 D N 4.034 124.615 120.400 0.302 0.000 2.451 333 D HA -0.040 4.598 4.640 -0.004 0.000 0.254 333 D C -0.899 175.498 176.300 0.162 0.000 1.204 333 D CA -1.147 52.956 54.000 0.172 0.000 0.896 333 D CB 1.120 41.975 40.800 0.092 0.000 1.136 333 D HN 0.191 nan 8.370 nan 0.000 0.499 334 P HA -0.131 nan 4.420 nan 0.000 0.225 334 P C 1.160 178.490 177.300 0.049 0.000 1.148 334 P CA 0.685 63.871 63.100 0.145 0.000 0.779 334 P CB 0.077 31.869 31.700 0.154 0.000 0.780 335 S N 0.242 115.959 115.700 0.028 0.000 2.481 335 S HA -0.061 4.406 4.470 -0.004 0.000 0.231 335 S C 1.800 176.378 174.600 -0.036 0.000 0.996 335 S CA 0.390 58.586 58.200 -0.007 0.000 0.942 335 S CB -1.339 61.859 63.200 -0.003 0.000 0.768 335 S HN 0.346 nan 8.310 nan 0.000 0.520 336 I N -0.776 119.762 120.570 -0.053 0.000 3.875 336 I HA 0.420 4.587 4.170 -0.004 0.000 0.329 336 I C -0.604 175.418 176.117 -0.158 0.000 1.295 336 I CA -0.371 60.873 61.300 -0.093 0.000 1.129 336 I CB 0.229 38.175 38.000 -0.092 0.000 1.008 336 I HN -0.002 nan 8.210 nan 0.000 0.413 337 V N 3.289 123.107 119.914 -0.160 0.000 2.398 337 V HA 0.344 4.461 4.120 -0.004 0.000 0.286 337 V C 0.151 176.186 176.094 -0.097 0.000 1.026 337 V CA -0.495 61.678 62.300 -0.211 0.000 0.868 337 V CB 0.815 32.503 31.823 -0.225 0.000 0.982 337 V HN 0.508 nan 8.190 nan 0.000 0.443 338 N N 2.704 121.356 118.700 -0.080 0.000 2.721 338 N HA -0.162 4.576 4.740 -0.004 0.000 0.249 338 N C 1.124 176.607 175.510 -0.046 0.000 1.072 338 N CA 0.925 53.955 53.050 -0.033 0.000 0.710 338 N CB -1.169 37.314 38.487 -0.007 0.000 0.993 338 N HN 0.476 nan 8.380 nan 0.000 0.547 339 V N -0.078 119.802 119.914 -0.057 0.000 2.363 339 V HA -0.278 3.839 4.120 -0.004 0.000 0.254 339 V C 1.550 177.603 176.094 -0.068 0.000 1.074 339 V CA 2.138 64.400 62.300 -0.063 0.000 1.069 339 V CB -0.143 31.642 31.823 -0.062 0.000 0.659 339 V HN 0.493 nan 8.190 nan 0.000 0.455 340 N N -0.154 118.516 118.700 -0.048 0.000 2.279 340 N HA 0.349 5.086 4.740 -0.004 0.000 0.226 340 N C 0.545 176.086 175.510 0.052 0.000 1.126 340 N CA 0.920 53.925 53.050 -0.074 0.000 0.846 340 N CB 0.734 39.120 38.487 -0.169 0.000 1.050 340 N HN 0.585 nan 8.380 nan 0.000 0.502 341 G N -1.018 107.795 108.800 0.022 0.000 2.728 341 G HA2 0.106 4.063 3.960 -0.004 0.000 0.294 341 G HA3 0.106 4.063 3.960 -0.004 0.000 0.294 341 G C -0.145 174.797 174.900 0.071 0.000 1.342 341 G CA -0.546 44.574 45.100 0.033 0.000 0.866 341 G HN 0.540 nan 8.290 nan 0.000 0.534 342 G N -2.861 105.971 108.800 0.054 0.000 2.846 342 G HA2 0.801 4.758 3.960 -0.004 0.000 0.299 342 G HA3 0.801 4.758 3.960 -0.004 0.000 0.299 342 G C 0.987 175.937 174.900 0.083 0.000 1.242 342 G CA 1.131 46.276 45.100 0.074 0.000 0.800 342 G HN 2.048 nan 8.290 nan 0.000 0.538 343 A N -0.744 122.128 122.820 0.087 0.000 2.066 343 A HA 0.175 4.492 4.320 -0.004 0.000 0.218 343 A C 2.268 179.926 177.584 0.125 0.000 1.157 343 A CA 1.275 53.364 52.037 0.087 0.000 0.670 343 A CB -0.551 18.461 19.000 0.020 0.000 0.804 343 A HN 0.494 nan 8.150 nan 0.000 0.453 344 I N -0.428 120.210 120.570 0.113 0.000 2.226 344 I HA -0.288 3.880 4.170 -0.004 0.000 0.245 344 I C 2.876 179.069 176.117 0.126 0.000 1.100 344 I CA 1.276 62.653 61.300 0.127 0.000 1.374 344 I CB -0.231 37.840 38.000 0.118 0.000 1.057 344 I HN 0.368 nan 8.210 nan 0.000 0.413 345 A N 0.574 123.439 122.820 0.075 0.000 1.887 345 A HA 0.037 4.354 4.320 -0.004 0.000 0.212 345 A C 2.169 179.832 177.584 0.131 0.000 1.198 345 A CA 0.939 52.984 52.037 0.013 0.000 0.628 345 A CB -0.541 18.457 19.000 -0.003 0.000 0.847 345 A HN 0.316 nan 8.150 nan 0.000 0.449 346 I N -1.095 119.565 120.570 0.150 0.000 2.716 346 I HA 0.269 4.436 4.170 -0.004 0.000 0.259 346 I C 1.279 177.511 176.117 0.191 0.000 1.172 346 I CA 1.011 62.378 61.300 0.112 0.000 1.478 346 I CB -0.172 37.812 38.000 -0.027 0.000 1.104 346 I HN 0.528 nan 8.210 nan 0.000 0.439 347 G N 0.084 109.014 108.800 0.217 0.000 2.408 347 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.682 347 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.682 347 G C -1.117 173.821 174.900 0.064 0.000 1.303 347 G CA -0.776 44.321 45.100 -0.006 0.000 0.966 347 G HN 0.288 nan 8.290 nan 0.000 0.560 348 H N 0.960 119.951 119.070 -0.132 0.000 2.651 348 H HA 0.541 5.094 4.556 -0.005 0.000 0.252 348 H C -2.474 172.808 175.328 -0.076 0.000 1.365 348 H CA -1.458 54.540 56.048 -0.083 0.000 1.539 348 H CB 1.588 31.299 29.762 -0.085 0.000 1.621 348 H HN 0.425 nan 8.280 nan 0.000 0.526 349 P HA 0.099 nan 4.420 nan 0.000 0.273 349 P C 1.243 178.342 177.300 -0.336 0.000 1.428 349 P CA -0.062 62.907 63.100 -0.218 0.000 0.995 349 P CB 0.408 32.041 31.700 -0.112 0.000 1.286 350 I N 2.488 122.803 120.570 -0.426 0.000 2.130 350 I HA -0.346 3.821 4.170 -0.004 0.000 0.241 350 I C 2.433 178.400 176.117 -0.249 0.000 1.023 350 I CA 2.460 63.485 61.300 -0.458 0.000 1.293 350 I CB -1.063 36.808 38.000 -0.215 0.000 1.001 350 I HN 0.352 nan 8.210 nan 0.000 0.407 351 G N -0.544 108.166 108.800 -0.150 0.000 2.464 351 G HA2 -0.013 3.944 3.960 -0.004 0.000 0.217 351 G HA3 -0.013 3.944 3.960 -0.004 0.000 0.217 351 G C 1.689 176.536 174.900 -0.089 0.000 1.138 351 G CA 0.650 45.694 45.100 -0.093 0.000 0.793 351 G HN 0.538 nan 8.290 nan 0.000 0.539 352 A N 0.361 123.118 122.820 -0.104 0.000 2.123 352 A HA 0.230 4.548 4.320 -0.004 0.000 0.214 352 A C 2.447 179.996 177.584 -0.059 0.000 1.152 352 A CA 1.621 53.609 52.037 -0.080 0.000 0.728 352 A CB -0.410 18.541 19.000 -0.082 0.000 0.814 352 A HN 0.343 nan 8.150 nan 0.000 0.464 353 S N 0.035 115.688 115.700 -0.078 0.000 2.382 353 S HA -0.080 4.388 4.470 -0.004 0.000 0.228 353 S C 2.025 176.655 174.600 0.050 0.000 1.027 353 S CA 1.835 60.032 58.200 -0.004 0.000 0.991 353 S CB -0.550 62.664 63.200 0.024 0.000 0.823 353 S HN 0.660 nan 8.310 nan 0.000 0.469 354 G N 0.245 109.069 108.800 0.040 0.000 2.432 354 G HA2 0.034 3.991 3.960 -0.004 0.000 0.219 354 G HA3 0.034 3.991 3.960 -0.004 0.000 0.219 354 G C 1.542 176.460 174.900 0.029 0.000 1.135 354 G CA 0.865 45.994 45.100 0.047 0.000 0.767 354 G HN 0.677 nan 8.290 nan 0.000 0.550 355 A N 0.169 122.993 122.820 0.007 0.000 1.975 355 A HA 0.192 4.510 4.320 -0.004 0.000 0.215 355 A C 2.346 179.947 177.584 0.030 0.000 1.170 355 A CA 1.177 53.218 52.037 0.006 0.000 0.656 355 A CB -0.324 18.664 19.000 -0.019 0.000 0.821 355 A HN 0.190 nan 8.150 nan 0.000 0.449 356 R N 0.853 121.367 120.500 0.024 0.000 2.096 356 R HA -0.195 4.142 4.340 -0.004 0.000 0.240 356 R C 1.990 178.329 176.300 0.065 0.000 1.139 356 R CA 2.272 58.394 56.100 0.036 0.000 0.952 356 R CB -0.781 29.533 30.300 0.022 0.000 0.854 356 R HN 0.760 nan 8.270 nan 0.000 0.436 357 I N -2.235 118.377 120.570 0.070 0.000 2.500 357 I HA -0.121 4.047 4.170 -0.004 0.000 0.252 357 I C 2.373 178.540 176.117 0.083 0.000 1.142 357 I CA 0.874 62.224 61.300 0.083 0.000 1.451 357 I CB -0.404 37.645 38.000 0.082 0.000 1.093 357 I HN 0.021 nan 8.210 nan 0.000 0.430 358 L N 1.410 122.675 121.223 0.070 0.000 2.043 358 L HA -0.243 4.094 4.340 -0.004 0.000 0.212 358 L C 2.502 179.429 176.870 0.095 0.000 1.075 358 L CA 1.891 56.770 54.840 0.064 0.000 0.752 358 L CB -0.645 41.439 42.059 0.041 0.000 0.891 358 L HN 0.475 nan 8.230 nan 0.000 0.432 359 N N -1.004 117.780 118.700 0.139 0.000 2.039 359 N HA -0.171 4.566 4.740 -0.004 0.000 0.193 359 N C 1.571 177.285 175.510 0.339 0.000 1.044 359 N CA 2.153 55.362 53.050 0.264 0.000 0.847 359 N CB -0.266 38.374 38.487 0.255 0.000 1.030 359 N HN 0.349 nan 8.380 nan 0.000 0.422 360 T N 3.171 117.876 114.554 0.252 0.000 2.737 360 T HA -0.135 4.213 4.350 -0.004 0.000 0.269 360 T C 1.941 176.746 174.700 0.176 0.000 1.040 360 T CA 0.606 62.854 62.100 0.247 0.000 1.142 360 T CB -0.303 68.704 68.868 0.233 0.000 0.861 360 T HN 0.190 nan 8.240 nan 0.000 0.456 361 L N 0.484 121.779 121.223 0.120 0.000 1.994 361 L HA -0.070 4.267 4.340 -0.004 0.000 0.208 361 L C 2.416 179.315 176.870 0.049 0.000 1.071 361 L CA 1.765 56.644 54.840 0.064 0.000 0.745 361 L CB -0.575 41.510 42.059 0.043 0.000 0.892 361 L HN 0.337 nan 8.230 nan 0.000 0.431 362 L N -1.273 119.969 121.223 0.031 0.000 2.017 362 L HA -0.261 4.076 4.340 -0.004 0.000 0.208 362 L C 2.480 179.250 176.870 -0.167 0.000 1.073 362 L CA 1.397 56.171 54.840 -0.110 0.000 0.745 362 L CB -0.515 41.404 42.059 -0.234 0.000 0.894 362 L HN 0.158 nan 8.230 nan 0.000 0.432 363 F N -0.268 119.699 119.950 0.028 0.000 2.367 363 F HA -0.127 4.398 4.527 -0.005 0.000 0.298 363 F C 2.527 178.330 175.800 0.004 0.000 1.094 363 F CA 0.930 58.943 58.000 0.021 0.000 1.409 363 F CB -0.113 38.909 39.000 0.037 0.000 1.064 363 F HN 0.054 nan 8.300 nan 0.000 0.528 364 E N 0.179 120.468 120.200 0.148 0.000 2.158 364 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 364 E C 2.146 178.760 176.600 0.023 0.000 0.982 364 E CA 0.974 57.410 56.400 0.061 0.000 0.823 364 E CB -0.172 29.546 29.700 0.030 0.000 0.766 364 E HN 0.300 nan 8.360 nan 0.000 0.468 365 M N 0.136 119.742 119.600 0.009 0.000 2.117 365 M HA -0.165 4.313 4.480 -0.004 0.000 0.262 365 M C 2.332 178.621 176.300 -0.018 0.000 1.065 365 M CA 1.625 56.916 55.300 -0.014 0.000 1.114 365 M CB -0.189 32.398 32.600 -0.022 0.000 1.361 365 M HN 0.003 nan 8.290 nan 0.000 0.408 366 K N 0.434 120.819 120.400 -0.024 0.000 2.002 366 K HA -0.202 4.115 4.320 -0.004 0.000 0.209 366 K C 2.171 178.777 176.600 0.010 0.000 1.048 366 K CA 1.475 57.751 56.287 -0.018 0.000 0.930 366 K CB -0.151 32.326 32.500 -0.039 0.000 0.714 366 K HN 0.164 nan 8.250 nan 0.000 0.438 367 R N 0.955 121.475 120.500 0.034 0.000 2.081 367 R HA -0.140 4.198 4.340 -0.004 0.000 0.235 367 R C 2.231 178.534 176.300 0.006 0.000 1.131 367 R CA 1.928 58.045 56.100 0.030 0.000 0.960 367 R CB -0.110 30.215 30.300 0.041 0.000 0.856 367 R HN 0.303 nan 8.270 nan 0.000 0.436 368 R N -1.259 119.239 120.500 -0.003 0.000 2.290 368 R HA 0.175 4.512 4.340 -0.004 0.000 0.197 368 R C 0.680 176.970 176.300 -0.017 0.000 0.913 368 R CA 0.717 56.809 56.100 -0.014 0.000 1.040 368 R CB 0.270 30.557 30.300 -0.022 0.000 0.992 368 R HN 0.242 nan 8.270 nan 0.000 0.500 369 G N 0.821 109.611 108.800 -0.016 0.000 2.248 369 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.252 369 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.252 369 G C 0.052 174.934 174.900 -0.029 0.000 1.085 369 G CA -0.044 45.044 45.100 -0.020 0.000 0.845 369 G HN 0.655 nan 8.290 nan 0.000 0.494 370 A N -0.496 122.306 122.820 -0.031 0.000 2.409 370 A HA 0.717 5.034 4.320 -0.004 0.000 0.267 370 A C 1.333 178.891 177.584 -0.044 0.000 1.127 370 A CA 0.620 52.632 52.037 -0.041 0.000 0.795 370 A CB 0.314 19.291 19.000 -0.038 0.000 1.061 370 A HN 0.586 nan 8.150 nan 0.000 0.502 371 R N 1.288 121.749 120.500 -0.065 0.000 2.080 371 R HA 0.041 4.378 4.340 -0.004 0.000 0.222 371 R C 0.029 176.278 176.300 -0.085 0.000 1.107 371 R CA 1.027 57.083 56.100 -0.073 0.000 0.980 371 R CB -0.019 30.219 30.300 -0.102 0.000 0.879 371 R HN 0.645 nan 8.270 nan 0.000 0.439 372 K N 0.194 120.507 120.400 -0.145 0.000 2.270 372 K HA 0.530 4.848 4.320 -0.004 0.000 0.255 372 K C -0.608 175.988 176.600 -0.007 0.000 0.936 372 K CA -0.560 55.620 56.287 -0.179 0.000 0.809 372 K CB 2.323 34.425 32.500 -0.663 0.000 1.131 372 K HN 0.151 nan 8.250 nan 0.000 0.427 373 G N 1.522 110.424 108.800 0.170 0.000 2.695 373 G HA2 0.720 4.678 3.960 -0.004 0.000 0.290 373 G HA3 0.720 4.678 3.960 -0.004 0.000 0.290 373 G C -2.031 172.982 174.900 0.189 0.000 1.410 373 G CA -0.673 44.502 45.100 0.126 0.000 0.844 373 G HN 0.499 nan 8.290 nan 0.000 0.478 374 L N 0.102 121.377 121.223 0.087 0.000 2.526 374 L HA 0.812 5.149 4.340 -0.004 0.000 0.263 374 L C -0.584 176.308 176.870 0.036 0.000 0.943 374 L CA -0.708 54.189 54.840 0.095 0.000 0.859 374 L CB 1.879 44.028 42.059 0.150 0.000 1.313 374 L HN 0.992 nan 8.230 nan 0.000 0.406 375 A N 2.694 125.556 122.820 0.071 0.000 2.350 375 A HA 0.881 5.198 4.320 -0.004 0.000 0.324 375 A C -0.620 177.029 177.584 0.109 0.000 1.118 375 A CA -0.353 51.725 52.037 0.068 0.000 0.783 375 A CB 1.907 20.947 19.000 0.066 0.000 1.236 375 A HN 0.677 nan 8.150 nan 0.000 0.457 376 T N 1.105 115.731 114.554 0.119 0.000 2.942 376 T HA 0.572 4.919 4.350 -0.004 0.000 0.327 376 T C -1.891 172.890 174.700 0.136 0.000 1.360 376 T CA -0.339 61.849 62.100 0.147 0.000 1.055 376 T CB 0.456 69.443 68.868 0.199 0.000 1.261 376 T HN 0.586 nan 8.240 nan 0.000 0.485 377 L N 3.539 124.839 121.223 0.129 0.000 2.381 377 L HA 0.706 5.043 4.340 -0.004 0.000 0.268 377 L C 0.627 177.564 176.870 0.113 0.000 0.997 377 L CA -0.871 54.040 54.840 0.118 0.000 0.818 377 L CB 1.550 43.685 42.059 0.126 0.000 1.310 377 L HN 0.950 nan 8.230 nan 0.000 0.416 378 C N 1.278 120.637 119.300 0.098 0.000 2.604 378 C HA 0.782 5.239 4.460 -0.004 0.000 0.396 378 C C 0.111 175.171 174.990 0.115 0.000 1.282 378 C CA -0.833 58.244 59.018 0.098 0.000 2.292 378 C CB -0.373 27.419 27.740 0.087 0.000 2.633 378 C HN 0.663 nan 8.230 nan 0.000 0.620 379 I N 2.325 122.966 120.570 0.118 0.000 2.533 379 I HA 0.471 4.639 4.170 -0.004 0.000 0.290 379 I C 1.013 177.209 176.117 0.130 0.000 1.056 379 I CA -0.281 61.095 61.300 0.125 0.000 1.057 379 I CB 1.624 39.694 38.000 0.117 0.000 1.240 379 I HN 1.056 nan 8.210 nan 0.000 0.423 380 G N 2.692 111.573 108.800 0.134 0.000 2.630 380 G HA2 0.353 4.310 3.960 -0.004 0.000 0.236 380 G HA3 0.353 4.310 3.960 -0.004 0.000 0.236 380 G C 1.026 176.018 174.900 0.152 0.000 1.248 380 G CA 0.545 45.726 45.100 0.136 0.000 0.844 380 G HN 1.212 nan 8.290 nan 0.000 0.588 381 G N -0.794 108.127 108.800 0.201 0.000 2.189 381 G HA2 0.228 4.185 3.960 -0.004 0.000 0.267 381 G HA3 0.228 4.185 3.960 -0.004 0.000 0.267 381 G C 1.236 176.280 174.900 0.239 0.000 0.975 381 G CA 1.063 46.357 45.100 0.323 0.000 0.644 381 G HN 2.783 nan 8.290 nan 0.000 0.537 382 G N -1.302 107.598 108.800 0.166 0.000 2.842 382 G HA2 0.197 4.154 3.960 -0.004 0.000 0.242 382 G HA3 0.197 4.154 3.960 -0.004 0.000 0.242 382 G C -0.236 174.717 174.900 0.089 0.000 1.135 382 G CA 0.638 45.807 45.100 0.115 0.000 1.048 382 G HN 1.261 nan 8.290 nan 0.000 0.530 383 M N -0.846 118.812 119.600 0.096 0.000 2.721 383 M HA 0.696 5.173 4.480 -0.004 0.000 0.271 383 M C 0.283 176.638 176.300 0.092 0.000 1.259 383 M CA -0.317 55.035 55.300 0.087 0.000 0.835 383 M CB 2.323 34.981 32.600 0.096 0.000 1.689 383 M HN 0.733 nan 8.290 nan 0.000 0.470 384 G N 0.137 108.990 108.800 0.089 0.000 2.605 384 G HA2 0.764 4.721 3.960 -0.004 0.000 0.296 384 G HA3 0.764 4.721 3.960 -0.004 0.000 0.296 384 G C -2.204 172.768 174.900 0.120 0.000 1.304 384 G CA -0.677 44.483 45.100 0.100 0.000 0.941 384 G HN 0.563 nan 8.290 nan 0.000 0.475 385 V N -0.556 119.440 119.914 0.137 0.000 2.841 385 V HA 0.905 5.022 4.120 -0.004 0.000 0.310 385 V C -0.730 175.467 176.094 0.172 0.000 1.090 385 V CA -0.108 62.298 62.300 0.178 0.000 0.930 385 V CB 1.716 33.653 31.823 0.189 0.000 1.014 385 V HN 1.751 nan 8.190 nan 0.000 0.425 386 A N 6.781 129.720 122.820 0.198 0.000 2.520 386 A HA 0.884 5.201 4.320 -0.004 0.000 0.298 386 A C -1.153 176.553 177.584 0.204 0.000 1.051 386 A CA -0.564 51.577 52.037 0.174 0.000 0.690 386 A CB 1.985 21.073 19.000 0.147 0.000 1.281 386 A HN 1.211 nan 8.150 nan 0.000 0.402 387 M N 2.046 121.745 119.600 0.166 0.000 2.327 387 M HA 0.524 5.001 4.480 -0.004 0.000 0.298 387 M C -1.736 174.622 176.300 0.098 0.000 1.065 387 M CA -0.281 55.114 55.300 0.158 0.000 0.916 387 M CB 1.433 34.112 32.600 0.131 0.000 1.630 387 M HN 0.686 nan 8.290 nan 0.000 0.442 388 C N 5.810 125.135 119.300 0.041 0.000 2.307 388 C HA 0.638 5.095 4.460 -0.004 0.000 0.340 388 C C -0.267 174.734 174.990 0.018 0.000 1.275 388 C CA -0.749 58.255 59.018 -0.024 0.000 1.811 388 C CB -0.079 27.466 27.740 -0.325 0.000 2.372 388 C HN 0.607 nan 8.230 nan 0.000 0.531 389 I N 3.347 124.005 120.570 0.147 0.000 2.433 389 I HA 0.476 4.644 4.170 -0.004 0.000 0.292 389 I C 0.023 176.320 176.117 0.299 0.000 1.001 389 I CA -0.201 61.194 61.300 0.158 0.000 1.119 389 I CB 1.414 39.472 38.000 0.096 0.000 1.289 389 I HN 0.708 nan 8.210 nan 0.000 0.438 390 E N 3.588 123.950 120.200 0.269 0.000 2.227 390 E HA 0.544 4.891 4.350 -0.004 0.000 0.268 390 E C -0.815 175.853 176.600 0.112 0.000 0.907 390 E CA -0.502 56.050 56.400 0.254 0.000 0.786 390 E CB 1.892 31.806 29.700 0.356 0.000 1.191 390 E HN 0.668 nan 8.360 nan 0.000 0.411 391 S N 3.431 119.168 115.700 0.061 0.000 2.541 391 S HA 0.465 4.933 4.470 -0.004 0.000 0.283 391 S C 0.281 174.893 174.600 0.021 0.000 1.196 391 S CA -0.897 57.317 58.200 0.022 0.000 1.062 391 S CB 0.838 64.036 63.200 -0.003 0.000 1.009 391 S HN 0.439 nan 8.310 nan 0.000 0.502 392 L N 0.000 121.231 121.223 0.013 0.000 2.949 392 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 392 L CA 0.000 54.848 54.840 0.013 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502