REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dlu_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIVIASAART AVGSFNGAFA NTPAHELGAT VISAVLERAG VAAGEVNEVI DATA SEQUENCE LGQVLPAGEG QNPARQAAMK AGVPQEATAW GMNQLCGSGL RAVALGMQQI DATA SEQUENCE ATGDASIIVA GGMESMSMAP HCAHLRGGVK MGDFKMIDTM IKDGLTDAFY DATA SEQUENCE GYHMGTTAEN VAKQWQLSRD EQDAFAVASQ NKAEAAQKDG RFKDEIVPFI DATA SEQUENCE VKGRKGDITV DADEYIRHGA TLDSMAKLRP AFDKEGTVTA GNASGLNDGA DATA SEQUENCE AAALLMSEAE ASRRGIQPLG RIVSWATVGV DPKVMGTGPI PASRKALERA DATA SEQUENCE GWKIGDLDLV EANEAFAAQA CAVNKDLGWD PSIVNVNGGA IAIGHPIGAS DATA SEQUENCE GARILNTLLF EMKRRGARKG LATLCIGGGM GVAMCIESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.212 58.200 0.021 0.000 1.107 4 S CB 0.000 63.214 63.200 0.023 0.000 0.593 5 I N 3.914 124.495 120.570 0.019 0.000 2.436 5 I HA 0.608 4.796 4.170 0.031 0.000 0.289 5 I C -0.003 176.119 176.117 0.009 0.000 1.010 5 I CA -0.794 60.513 61.300 0.012 0.000 1.098 5 I CB 1.111 39.116 38.000 0.008 0.000 1.266 5 I HN 0.471 nan 8.210 nan 0.000 0.434 6 V N 4.214 124.130 119.914 0.004 0.000 3.096 6 V HA 0.654 4.792 4.120 0.031 0.000 0.319 6 V C -0.116 175.971 176.094 -0.011 0.000 1.103 6 V CA -0.889 61.411 62.300 -0.000 0.000 1.016 6 V CB 2.489 34.312 31.823 0.000 0.000 1.090 6 V HN 0.463 nan 8.190 nan 0.000 0.449 7 I N 2.327 122.885 120.570 -0.019 0.000 2.287 7 I HA 0.440 4.629 4.170 0.031 0.000 0.290 7 I C 1.362 177.458 176.117 -0.036 0.000 1.069 7 I CA -0.072 61.208 61.300 -0.032 0.000 1.237 7 I CB 1.299 39.272 38.000 -0.046 0.000 1.418 7 I HN 0.896 nan 8.210 nan 0.000 0.481 8 A N 4.812 127.617 122.820 -0.024 0.000 1.968 8 A HA 0.042 4.381 4.320 0.031 0.000 0.217 8 A C 0.952 178.523 177.584 -0.022 0.000 1.169 8 A CA 1.221 53.246 52.037 -0.019 0.000 0.638 8 A CB -0.046 18.951 19.000 -0.006 0.000 0.812 8 A HN 0.702 nan 8.150 nan 0.000 0.446 9 S N -3.610 112.080 115.700 -0.017 0.000 2.587 9 S HA 0.752 5.240 4.470 0.031 0.000 0.269 9 S C -0.719 173.894 174.600 0.023 0.000 1.154 9 S CA -0.139 58.064 58.200 0.005 0.000 0.824 9 S CB 1.082 64.313 63.200 0.051 0.000 1.118 9 S HN 1.668 nan 8.310 nan 0.000 0.462 10 A N 0.313 123.191 122.820 0.097 0.000 2.602 10 A HA 1.083 5.422 4.320 0.031 0.000 0.290 10 A C -0.718 177.039 177.584 0.288 0.000 1.114 10 A CA -0.555 51.568 52.037 0.144 0.000 0.683 10 A CB 0.882 19.949 19.000 0.112 0.000 1.281 10 A HN 2.533 nan 8.150 nan 0.000 0.416 11 A N 0.081 123.028 122.820 0.212 0.000 2.590 11 A HA 0.789 5.128 4.320 0.031 0.000 0.294 11 A C -0.878 176.758 177.584 0.087 0.000 1.046 11 A CA -0.105 52.020 52.037 0.146 0.000 0.684 11 A CB 1.017 20.066 19.000 0.083 0.000 1.279 11 A HN 1.988 nan 8.150 nan 0.000 0.415 12 R N -0.395 120.135 120.500 0.050 0.000 2.739 12 R HA 0.819 5.178 4.340 0.031 0.000 0.271 12 R C -0.269 176.046 176.300 0.024 0.000 1.010 12 R CA -0.119 55.999 56.100 0.030 0.000 0.897 12 R CB 1.278 31.595 30.300 0.029 0.000 1.236 12 R HN 0.977 nan 8.270 nan 0.000 0.466 13 T N -0.823 113.740 114.554 0.016 0.000 2.849 13 T HA 0.596 4.965 4.350 0.031 0.000 0.284 13 T C 0.739 175.489 174.700 0.083 0.000 1.004 13 T CA -0.468 61.666 62.100 0.057 0.000 1.021 13 T CB 1.149 70.013 68.868 -0.007 0.000 1.013 13 T HN 0.769 nan 8.240 nan 0.000 0.527 14 A N 1.240 124.153 122.820 0.154 0.000 2.483 14 A HA 0.502 4.841 4.320 0.031 0.000 0.238 14 A C 0.341 178.000 177.584 0.126 0.000 1.070 14 A CA -0.671 51.422 52.037 0.093 0.000 0.770 14 A CB -0.162 18.884 19.000 0.075 0.000 1.008 14 A HN 0.821 nan 8.150 nan 0.000 0.497 15 V N 1.973 121.898 119.914 0.019 0.000 2.498 15 V HA 0.511 4.649 4.120 0.031 0.000 0.279 15 V C 1.123 177.205 176.094 -0.021 0.000 1.048 15 V CA 0.357 62.679 62.300 0.036 0.000 0.967 15 V CB 1.096 32.912 31.823 -0.011 0.000 0.988 15 V HN 1.118 nan 8.190 nan 0.000 0.473 16 G N 2.913 111.692 108.800 -0.035 0.000 2.434 16 G HA2 0.504 4.482 3.960 0.031 0.000 0.330 16 G HA3 0.504 4.482 3.960 0.031 0.000 0.330 16 G C -0.278 174.561 174.900 -0.102 0.000 1.155 16 G CA -0.449 44.513 45.100 -0.229 0.000 0.917 16 G HN 0.646 nan 8.290 nan 0.000 0.493 17 S N -0.125 115.527 115.700 -0.080 0.000 2.580 17 S HA 0.235 4.724 4.470 0.031 0.000 0.274 17 S C -0.078 174.551 174.600 0.048 0.000 1.329 17 S CA -0.424 57.766 58.200 -0.015 0.000 1.036 17 S CB 0.756 64.017 63.200 0.101 0.000 0.919 17 S HN 0.425 nan 8.310 nan 0.000 0.515 18 F N 4.117 124.004 119.950 -0.105 0.000 2.580 18 F HA -0.080 4.465 4.527 0.029 0.000 0.398 18 F C 1.081 176.869 175.800 -0.020 0.000 1.023 18 F CA -0.043 57.922 58.000 -0.059 0.000 1.188 18 F CB -0.745 38.225 39.000 -0.050 0.000 1.005 18 F HN 0.673 nan 8.300 nan 0.000 0.546 19 N N 2.756 121.217 118.700 -0.399 0.000 2.708 19 N HA -0.214 4.545 4.740 0.031 0.000 0.249 19 N C 0.398 175.825 175.510 -0.140 0.000 1.097 19 N CA 0.954 53.807 53.050 -0.327 0.000 0.710 19 N CB -1.376 36.829 38.487 -0.469 0.000 1.032 19 N HN 0.809 nan 8.380 nan 0.000 0.551 20 G N -0.354 108.398 108.800 -0.081 0.000 3.410 20 G HA2 0.595 4.574 3.960 0.031 0.000 0.189 20 G HA3 0.595 4.574 3.960 0.031 0.000 0.189 20 G C 1.096 175.937 174.900 -0.097 0.000 1.404 20 G CA 0.404 45.459 45.100 -0.075 0.000 0.898 20 G HN 0.270 nan 8.290 nan 0.000 0.650 21 A N -0.570 122.125 122.820 -0.208 0.000 1.948 21 A HA 0.048 4.387 4.320 0.031 0.000 0.220 21 A C 1.586 179.129 177.584 -0.068 0.000 1.177 21 A CA 1.647 53.526 52.037 -0.264 0.000 0.636 21 A CB -0.495 18.184 19.000 -0.534 0.000 0.815 21 A HN 0.339 nan 8.150 nan 0.000 0.449 22 F N -0.962 118.973 119.950 -0.024 0.000 2.684 22 F HA 0.491 5.038 4.527 0.034 0.000 0.298 22 F C 2.040 177.806 175.800 -0.056 0.000 1.120 22 F CA -0.914 57.054 58.000 -0.052 0.000 1.332 22 F CB -1.053 37.873 39.000 -0.122 0.000 0.986 22 F HN 0.237 nan 8.300 nan 0.000 0.524 23 A N 0.627 123.509 122.820 0.103 0.000 1.985 23 A HA -0.270 4.069 4.320 0.031 0.000 0.223 23 A C 1.927 179.520 177.584 0.015 0.000 1.189 23 A CA 2.260 54.303 52.037 0.011 0.000 0.658 23 A CB -0.451 18.527 19.000 -0.036 0.000 0.820 23 A HN 0.397 nan 8.150 nan 0.000 0.464 24 N N -0.971 117.754 118.700 0.041 0.000 2.235 24 N HA 0.078 4.837 4.740 0.031 0.000 0.231 24 N C -0.862 174.665 175.510 0.029 0.000 1.177 24 N CA 0.170 53.238 53.050 0.030 0.000 0.874 24 N CB 0.749 39.253 38.487 0.030 0.000 1.097 24 N HN 0.283 nan 8.380 nan 0.000 0.518 25 T N 2.731 117.297 114.554 0.020 0.000 2.743 25 T HA 0.334 4.703 4.350 0.031 0.000 0.292 25 T C -2.475 172.151 174.700 -0.123 0.000 0.972 25 T CA -1.301 60.765 62.100 -0.057 0.000 0.967 25 T CB 1.976 70.760 68.868 -0.142 0.000 0.926 25 T HN -0.024 nan 8.240 nan 0.000 0.459 26 P HA 0.109 nan 4.420 nan 0.000 0.266 26 P C 0.704 177.875 177.300 -0.215 0.000 1.193 26 P CA -0.138 62.899 63.100 -0.105 0.000 0.770 26 P CB 0.466 32.138 31.700 -0.046 0.000 0.836 27 A N 3.365 126.112 122.820 -0.122 0.000 1.892 27 A HA -0.265 4.074 4.320 0.031 0.000 0.218 27 A C 2.028 179.511 177.584 -0.168 0.000 1.188 27 A CA 2.035 53.985 52.037 -0.145 0.000 0.631 27 A CB -1.842 17.125 19.000 -0.055 0.000 0.822 27 A HN 0.823 nan 8.150 nan 0.000 0.447 28 H N -0.431 118.585 119.070 -0.090 0.000 2.457 28 H HA -0.090 4.483 4.556 0.029 0.000 0.297 28 H C 1.526 176.819 175.328 -0.059 0.000 1.092 28 H CA 1.581 57.590 56.048 -0.066 0.000 1.309 28 H CB -0.464 29.274 29.762 -0.039 0.000 1.382 28 H HN 0.664 nan 8.280 nan 0.000 0.535 29 E N 0.918 120.705 120.200 -0.688 0.000 2.047 29 E HA -0.069 4.300 4.350 0.031 0.000 0.191 29 E C 2.700 179.193 176.600 -0.177 0.000 0.987 29 E CA 1.157 57.352 56.400 -0.342 0.000 0.799 29 E CB 0.041 29.624 29.700 -0.195 0.000 0.752 29 E HN 0.417 nan 8.360 nan 0.000 0.449 30 L N 0.416 121.370 121.223 -0.449 0.000 2.046 30 L HA -0.098 4.260 4.340 0.031 0.000 0.208 30 L C 2.616 179.358 176.870 -0.212 0.000 1.077 30 L CA 1.303 55.812 54.840 -0.552 0.000 0.747 30 L CB -0.738 40.867 42.059 -0.758 0.000 0.896 30 L HN 0.208 nan 8.230 nan 0.000 0.432 31 G N -0.390 108.317 108.800 -0.156 0.000 2.432 31 G HA2 -0.187 3.791 3.960 0.031 0.000 0.219 31 G HA3 -0.187 3.791 3.960 0.031 0.000 0.219 31 G C 1.791 176.676 174.900 -0.026 0.000 1.135 31 G CA 0.780 45.835 45.100 -0.075 0.000 0.767 31 G HN 0.455 nan 8.290 nan 0.000 0.550 32 A N 0.423 123.242 122.820 -0.002 0.000 1.877 32 A HA -0.023 4.316 4.320 0.031 0.000 0.216 32 A C 2.517 180.124 177.584 0.038 0.000 1.186 32 A CA 2.412 54.466 52.037 0.029 0.000 0.620 32 A CB -1.028 18.001 19.000 0.048 0.000 0.822 32 A HN 0.272 nan 8.150 nan 0.000 0.443 33 T N -0.301 114.298 114.554 0.076 0.000 2.699 33 T HA -0.144 4.225 4.350 0.031 0.000 0.268 33 T C 1.851 176.585 174.700 0.055 0.000 1.036 33 T CA 1.760 63.914 62.100 0.091 0.000 1.147 33 T CB -0.403 68.604 68.868 0.232 0.000 0.862 33 T HN 0.160 nan 8.240 nan 0.000 0.446 34 V N 1.106 121.039 119.914 0.032 0.000 2.453 34 V HA -0.068 4.071 4.120 0.031 0.000 0.247 34 V C 2.345 178.447 176.094 0.014 0.000 1.048 34 V CA 1.166 63.477 62.300 0.019 0.000 1.049 34 V CB -0.569 31.251 31.823 -0.006 0.000 0.672 34 V HN 0.497 nan 8.190 nan 0.000 0.457 35 I N 0.207 120.780 120.570 0.005 0.000 2.208 35 I HA -0.246 3.942 4.170 0.031 0.000 0.245 35 I C 2.502 178.626 176.117 0.011 0.000 1.097 35 I CA 1.727 63.028 61.300 0.002 0.000 1.363 35 I CB -0.424 37.576 38.000 -0.001 0.000 1.051 35 I HN 0.271 nan 8.210 nan 0.000 0.413 36 S N 0.693 116.403 115.700 0.016 0.000 2.383 36 S HA -0.065 4.424 4.470 0.031 0.000 0.227 36 S C 2.210 176.822 174.600 0.021 0.000 1.026 36 S CA 1.130 59.340 58.200 0.016 0.000 0.981 36 S CB -0.256 62.952 63.200 0.014 0.000 0.818 36 S HN 0.541 nan 8.310 nan 0.000 0.472 37 A N 1.319 124.156 122.820 0.028 0.000 2.014 37 A HA 0.015 4.354 4.320 0.031 0.000 0.218 37 A C 2.336 179.946 177.584 0.044 0.000 1.163 37 A CA 1.367 53.425 52.037 0.035 0.000 0.652 37 A CB -0.707 18.316 19.000 0.039 0.000 0.808 37 A HN 0.524 nan 8.150 nan 0.000 0.449 38 V N -3.161 116.777 119.914 0.040 0.000 2.788 38 V HA -0.022 4.117 4.120 0.031 0.000 0.251 38 V C 1.985 178.098 176.094 0.033 0.000 1.068 38 V CA 1.174 63.501 62.300 0.045 0.000 1.090 38 V CB -0.593 31.252 31.823 0.037 0.000 0.710 38 V HN 0.215 nan 8.190 nan 0.000 0.467 39 L N 0.700 121.937 121.223 0.023 0.000 2.027 39 L HA 0.008 4.367 4.340 0.031 0.000 0.206 39 L C 2.728 179.610 176.870 0.021 0.000 1.074 39 L CA 2.150 57.001 54.840 0.018 0.000 0.745 39 L CB -1.339 40.728 42.059 0.013 0.000 0.898 39 L HN 0.474 nan 8.230 nan 0.000 0.433 40 E N 0.326 120.540 120.200 0.023 0.000 2.047 40 E HA -0.207 4.162 4.350 0.031 0.000 0.191 40 E C 2.295 178.915 176.600 0.032 0.000 0.987 40 E CA 1.221 57.635 56.400 0.024 0.000 0.799 40 E CB 0.021 29.734 29.700 0.022 0.000 0.752 40 E HN 0.394 nan 8.360 nan 0.000 0.449 41 R N -0.231 120.296 120.500 0.045 0.000 2.189 41 R HA 0.024 4.383 4.340 0.031 0.000 0.223 41 R C 1.932 178.262 176.300 0.050 0.000 1.092 41 R CA 0.971 57.107 56.100 0.059 0.000 0.989 41 R CB -0.071 30.287 30.300 0.097 0.000 0.876 41 R HN 0.078 nan 8.270 nan 0.000 0.457 42 A N -0.111 122.731 122.820 0.037 0.000 2.308 42 A HA 0.326 4.664 4.320 0.031 0.000 0.217 42 A C 1.259 178.855 177.584 0.020 0.000 1.216 42 A CA 0.417 52.470 52.037 0.027 0.000 0.864 42 A CB 0.186 19.198 19.000 0.020 0.000 0.902 42 A HN 0.347 nan 8.150 nan 0.000 0.499 43 G N -0.997 107.815 108.800 0.020 0.000 2.147 43 G HA2 -0.180 3.799 3.960 0.031 0.000 0.244 43 G HA3 -0.180 3.799 3.960 0.031 0.000 0.244 43 G C 0.060 174.968 174.900 0.013 0.000 1.005 43 G CA 0.249 45.359 45.100 0.016 0.000 0.713 43 G HN 0.784 nan 8.290 nan 0.000 0.515 44 V N 0.616 120.538 119.914 0.014 0.000 2.439 44 V HA 0.773 4.912 4.120 0.031 0.000 0.282 44 V C 0.842 176.942 176.094 0.010 0.000 1.039 44 V CA -0.169 62.137 62.300 0.011 0.000 0.913 44 V CB 1.490 33.319 31.823 0.010 0.000 0.983 44 V HN 1.004 nan 8.190 nan 0.000 0.460 45 A N 3.712 126.538 122.820 0.009 0.000 2.279 45 A HA 0.747 5.085 4.320 0.031 0.000 0.303 45 A C 1.376 178.964 177.584 0.008 0.000 1.108 45 A CA 0.182 52.224 52.037 0.008 0.000 0.830 45 A CB 0.947 19.952 19.000 0.008 0.000 1.106 45 A HN 1.217 nan 8.150 nan 0.000 0.493 46 A N 1.072 123.897 122.820 0.008 0.000 2.019 46 A HA 0.092 4.431 4.320 0.031 0.000 0.219 46 A C 2.034 179.623 177.584 0.008 0.000 1.164 46 A CA 2.040 54.081 52.037 0.007 0.000 0.644 46 A CB -1.066 17.939 19.000 0.008 0.000 0.805 46 A HN 1.481 nan 8.150 nan 0.000 0.449 47 G N -0.505 108.299 108.800 0.008 0.000 2.535 47 G HA2 -0.112 3.867 3.960 0.031 0.000 0.218 47 G HA3 -0.112 3.867 3.960 0.031 0.000 0.218 47 G C 1.146 176.052 174.900 0.008 0.000 1.122 47 G CA 0.809 45.913 45.100 0.008 0.000 0.769 47 G HN 0.720 nan 8.290 nan 0.000 0.549 48 E N -0.334 119.871 120.200 0.008 0.000 2.474 48 E HA 0.122 4.491 4.350 0.031 0.000 0.194 48 E C 0.115 176.720 176.600 0.009 0.000 1.041 48 E CA -0.374 56.031 56.400 0.008 0.000 0.874 48 E CB 0.775 30.480 29.700 0.008 0.000 0.914 48 E HN 0.169 nan 8.360 nan 0.000 0.498 49 V N 2.508 122.427 119.914 0.008 0.000 2.521 49 V HA -0.042 4.097 4.120 0.031 0.000 0.286 49 V C 0.783 176.885 176.094 0.013 0.000 1.034 49 V CA 0.535 62.840 62.300 0.008 0.000 1.045 49 V CB 0.806 32.632 31.823 0.004 0.000 0.974 49 V HN 0.221 nan 8.190 nan 0.000 0.480 50 N N 3.127 121.837 118.700 0.017 0.000 2.387 50 N HA 0.093 4.852 4.740 0.031 0.000 0.176 50 N C 0.400 175.933 175.510 0.038 0.000 1.022 50 N CA 0.211 53.277 53.050 0.026 0.000 0.883 50 N CB 0.559 39.064 38.487 0.029 0.000 1.019 50 N HN 0.822 nan 8.380 nan 0.000 0.435 51 E N 0.277 120.498 120.200 0.035 0.000 2.352 51 E HA 0.275 4.643 4.350 0.031 0.000 0.280 51 E C -1.827 174.766 176.600 -0.012 0.000 0.930 51 E CA -0.546 55.884 56.400 0.049 0.000 0.765 51 E CB 1.870 31.645 29.700 0.126 0.000 1.219 51 E HN -0.263 nan 8.360 nan 0.000 0.434 52 V N 5.406 125.293 119.914 -0.044 0.000 2.350 52 V HA 0.391 4.530 4.120 0.031 0.000 0.276 52 V C -0.084 175.829 176.094 -0.302 0.000 1.028 52 V CA -0.411 61.817 62.300 -0.119 0.000 0.860 52 V CB 0.857 32.633 31.823 -0.078 0.000 0.990 52 V HN 0.552 nan 8.190 nan 0.000 0.453 53 I N 6.795 127.124 120.570 -0.401 0.000 2.359 53 I HA 0.437 4.626 4.170 0.031 0.000 0.284 53 I C -0.644 175.183 176.117 -0.483 0.000 1.018 53 I CA -0.191 60.676 61.300 -0.723 0.000 1.173 53 I CB 1.113 38.597 38.000 -0.861 0.000 1.326 53 I HN 0.354 nan 8.210 nan 0.000 0.462 54 L N 5.681 126.657 121.223 -0.411 0.000 2.333 54 L HA 0.604 4.962 4.340 0.031 0.000 0.280 54 L C 0.751 177.499 176.870 -0.202 0.000 1.004 54 L CA -0.625 54.068 54.840 -0.245 0.000 0.820 54 L CB 1.777 43.745 42.059 -0.153 0.000 1.247 54 L HN 0.594 nan 8.230 nan 0.000 0.416 55 G N 2.026 110.731 108.800 -0.159 0.000 2.483 55 G HA2 0.437 4.416 3.960 0.031 0.000 0.248 55 G HA3 0.437 4.416 3.960 0.031 0.000 0.248 55 G C -0.862 173.991 174.900 -0.079 0.000 1.248 55 G CA -0.017 45.020 45.100 -0.105 0.000 0.838 55 G HN 0.640 nan 8.290 nan 0.000 0.566 56 Q N 0.814 120.583 119.800 -0.053 0.000 2.430 56 Q HA 0.255 4.613 4.340 0.031 0.000 0.253 56 Q C -0.782 175.200 176.000 -0.030 0.000 0.945 56 Q CA -0.688 55.087 55.803 -0.045 0.000 0.964 56 Q CB 1.707 30.423 28.738 -0.036 0.000 1.460 56 Q HN 0.301 nan 8.270 nan 0.000 0.428 57 V N 3.839 123.730 119.914 -0.038 0.000 3.263 57 V HA 0.195 4.334 4.120 0.031 0.000 0.248 57 V C 0.260 176.339 176.094 -0.025 0.000 1.145 57 V CA 0.565 62.848 62.300 -0.029 0.000 1.107 57 V CB 0.452 32.250 31.823 -0.042 0.000 0.797 57 V HN 0.652 nan 8.190 nan 0.000 0.467 58 L N 2.545 123.752 121.223 -0.026 0.000 2.470 58 L HA 0.393 4.752 4.340 0.031 0.000 0.253 58 L C -2.137 174.730 176.870 -0.004 0.000 1.163 58 L CA -0.591 54.239 54.840 -0.016 0.000 0.932 58 L CB 1.857 43.905 42.059 -0.020 0.000 1.213 58 L HN 0.058 nan 8.230 nan 0.000 0.485 59 P HA 0.166 nan 4.420 nan 0.000 0.282 59 P C 0.428 177.737 177.300 0.014 0.000 1.373 59 P CA -0.048 63.057 63.100 0.009 0.000 1.001 59 P CB 0.848 32.552 31.700 0.006 0.000 1.489 60 A N 0.767 123.595 122.820 0.014 0.000 2.548 60 A HA 0.417 4.755 4.320 0.031 0.000 0.247 60 A C 1.571 179.171 177.584 0.027 0.000 1.067 60 A CA 0.989 53.037 52.037 0.018 0.000 0.757 60 A CB -1.112 17.898 19.000 0.018 0.000 0.996 60 A HN 0.379 nan 8.150 nan 0.000 0.504 61 G N 1.690 110.506 108.800 0.027 0.000 2.199 61 G HA2 -0.301 3.677 3.960 0.031 0.000 0.254 61 G HA3 -0.301 3.677 3.960 0.031 0.000 0.254 61 G C 0.761 175.679 174.900 0.029 0.000 0.982 61 G CA 0.852 45.970 45.100 0.031 0.000 0.632 61 G HN 0.901 nan 8.290 nan 0.000 0.529 62 E N 0.431 120.648 120.200 0.027 0.000 2.427 62 E HA 0.402 4.771 4.350 0.031 0.000 0.196 62 E C 1.521 178.115 176.600 -0.010 0.000 1.028 62 E CA 1.236 57.654 56.400 0.030 0.000 0.864 62 E CB -0.179 29.550 29.700 0.047 0.000 0.813 62 E HN 1.790 nan 8.360 nan 0.000 0.514 63 G N 0.500 109.293 108.800 -0.013 0.000 2.685 63 G HA2 -0.276 3.703 3.960 0.031 0.000 0.387 63 G HA3 -0.276 3.703 3.960 0.031 0.000 0.387 63 G C -0.883 173.994 174.900 -0.038 0.000 1.324 63 G CA -0.476 44.606 45.100 -0.030 0.000 0.878 63 G HN 0.230 nan 8.290 nan 0.000 0.527 64 Q N 0.471 120.247 119.800 -0.040 0.000 2.239 64 Q HA 0.171 4.530 4.340 0.031 0.000 0.286 64 Q C 0.936 176.914 176.000 -0.036 0.000 1.102 64 Q CA 0.590 56.375 55.803 -0.030 0.000 0.936 64 Q CB 0.082 28.805 28.738 -0.025 0.000 1.127 64 Q HN 0.805 nan 8.270 nan 0.000 0.380 65 N N 4.045 122.737 118.700 -0.014 0.000 2.620 65 N HA -0.178 4.581 4.740 0.031 0.000 0.293 65 N C -2.378 173.111 175.510 -0.037 0.000 1.178 65 N CA -0.040 53.007 53.050 -0.005 0.000 0.750 65 N CB -0.018 38.479 38.487 0.016 0.000 0.949 65 N HN 0.413 nan 8.380 nan 0.000 0.555 66 P HA -0.111 nan 4.420 nan 0.000 0.218 66 P C 1.139 178.425 177.300 -0.024 0.000 1.148 66 P CA 1.966 65.026 63.100 -0.066 0.000 0.822 66 P CB 0.010 31.706 31.700 -0.006 0.000 0.784 67 A N 0.059 122.870 122.820 -0.015 0.000 1.892 67 A HA -0.283 4.055 4.320 0.031 0.000 0.218 67 A C 2.400 179.975 177.584 -0.016 0.000 1.188 67 A CA 2.289 54.310 52.037 -0.027 0.000 0.631 67 A CB -1.135 17.830 19.000 -0.058 0.000 0.822 67 A HN 0.032 nan 8.150 nan 0.000 0.447 68 R N 0.068 120.563 120.500 -0.008 0.000 2.075 68 R HA -0.094 4.264 4.340 0.031 0.000 0.232 68 R C 2.222 178.509 176.300 -0.021 0.000 1.126 68 R CA 2.085 58.182 56.100 -0.005 0.000 0.963 68 R CB -0.711 29.592 30.300 0.005 0.000 0.858 68 R HN 0.722 nan 8.270 nan 0.000 0.435 69 Q N -0.643 119.117 119.800 -0.067 0.000 2.124 69 Q HA -0.047 4.311 4.340 0.031 0.000 0.202 69 Q C 2.026 178.046 176.000 0.035 0.000 0.977 69 Q CA 1.573 57.308 55.803 -0.114 0.000 0.850 69 Q CB -0.172 28.285 28.738 -0.467 0.000 0.901 69 Q HN 0.442 nan 8.270 nan 0.000 0.429 70 A N 1.197 124.067 122.820 0.083 0.000 1.929 70 A HA 0.020 4.359 4.320 0.031 0.000 0.216 70 A C 2.318 179.935 177.584 0.055 0.000 1.176 70 A CA 1.230 53.339 52.037 0.120 0.000 0.628 70 A CB -0.619 18.425 19.000 0.074 0.000 0.816 70 A HN 0.365 nan 8.150 nan 0.000 0.444 71 A N -0.181 122.653 122.820 0.023 0.000 1.858 71 A HA -0.158 4.181 4.320 0.031 0.000 0.216 71 A C 2.224 179.820 177.584 0.020 0.000 1.190 71 A CA 2.016 54.061 52.037 0.012 0.000 0.617 71 A CB -0.581 18.421 19.000 0.003 0.000 0.827 71 A HN 0.426 nan 8.150 nan 0.000 0.443 72 M N -0.421 119.191 119.600 0.019 0.000 2.073 72 M HA -0.220 4.279 4.480 0.031 0.000 0.258 72 M C 2.205 178.523 176.300 0.030 0.000 1.070 72 M CA 2.317 57.629 55.300 0.019 0.000 1.103 72 M CB -1.195 31.411 32.600 0.011 0.000 1.321 72 M HN 0.566 nan 8.290 nan 0.000 0.405 73 K N 0.137 120.568 120.400 0.051 0.000 2.103 73 K HA -0.116 4.222 4.320 0.031 0.000 0.207 73 K C 1.730 178.352 176.600 0.038 0.000 1.048 73 K CA 1.547 57.869 56.287 0.059 0.000 0.930 73 K CB -0.077 32.488 32.500 0.107 0.000 0.716 73 K HN 0.311 nan 8.250 nan 0.000 0.444 74 A N -0.015 122.824 122.820 0.033 0.000 2.209 74 A HA 0.128 4.467 4.320 0.031 0.000 0.212 74 A C 1.306 178.900 177.584 0.015 0.000 1.158 74 A CA 1.007 53.057 52.037 0.021 0.000 0.742 74 A CB -0.456 18.555 19.000 0.018 0.000 0.790 74 A HN 0.584 nan 8.150 nan 0.000 0.472 75 G N -1.627 107.182 108.800 0.015 0.000 2.132 75 G HA2 -0.178 3.800 3.960 0.031 0.000 0.234 75 G HA3 -0.178 3.800 3.960 0.031 0.000 0.234 75 G C 0.148 175.054 174.900 0.011 0.000 0.989 75 G CA 0.032 45.139 45.100 0.012 0.000 0.676 75 G HN 0.725 nan 8.290 nan 0.000 0.522 76 V N 2.780 122.701 119.914 0.011 0.000 2.655 76 V HA 0.331 4.470 4.120 0.031 0.000 0.300 76 V C -0.634 175.466 176.094 0.011 0.000 1.044 76 V CA -0.658 61.648 62.300 0.010 0.000 1.095 76 V CB 0.999 32.827 31.823 0.008 0.000 0.952 76 V HN 0.318 nan 8.190 nan 0.000 0.485 77 P HA 0.043 nan 4.420 nan 0.000 0.270 77 P C 0.354 177.661 177.300 0.012 0.000 1.223 77 P CA -0.269 62.837 63.100 0.010 0.000 0.785 77 P CB 0.454 32.160 31.700 0.010 0.000 0.923 78 Q N 0.490 120.296 119.800 0.010 0.000 2.437 78 Q HA -0.157 4.202 4.340 0.031 0.000 0.210 78 Q C 0.741 176.749 176.000 0.013 0.000 0.972 78 Q CA 1.421 57.230 55.803 0.011 0.000 0.903 78 Q CB -0.368 28.375 28.738 0.008 0.000 0.967 78 Q HN 0.386 nan 8.270 nan 0.000 0.486 79 E N 1.307 121.515 120.200 0.012 0.000 2.347 79 E HA 0.083 4.452 4.350 0.031 0.000 0.196 79 E C 0.536 177.147 176.600 0.019 0.000 1.008 79 E CA 0.769 57.177 56.400 0.013 0.000 0.852 79 E CB 0.131 29.837 29.700 0.011 0.000 0.783 79 E HN 0.528 nan 8.360 nan 0.000 0.505 80 A N 0.379 123.212 122.820 0.021 0.000 2.250 80 A HA 0.545 4.884 4.320 0.031 0.000 0.283 80 A C 0.588 178.196 177.584 0.040 0.000 1.206 80 A CA -0.047 52.008 52.037 0.029 0.000 0.840 80 A CB 0.334 19.349 19.000 0.025 0.000 1.220 80 A HN 0.180 nan 8.150 nan 0.000 0.505 81 T N -3.501 111.090 114.554 0.061 0.000 2.910 81 T HA 0.830 5.198 4.350 0.031 0.000 0.287 81 T C -0.510 174.259 174.700 0.115 0.000 1.050 81 T CA -0.134 62.021 62.100 0.091 0.000 1.011 81 T CB 1.671 70.603 68.868 0.107 0.000 1.195 81 T HN 2.175 nan 8.240 nan 0.000 0.540 82 A N 0.867 123.785 122.820 0.163 0.000 2.589 82 A HA 0.746 5.085 4.320 0.031 0.000 0.296 82 A C -1.787 175.961 177.584 0.273 0.000 1.062 82 A CA -1.073 51.041 52.037 0.127 0.000 0.686 82 A CB 1.293 20.313 19.000 0.033 0.000 1.282 82 A HN 1.218 nan 8.150 nan 0.000 0.404 83 W N 0.902 122.191 121.300 -0.020 0.000 3.248 83 W HA 0.714 5.400 4.660 0.043 0.000 0.311 83 W C -0.322 176.184 176.519 -0.022 0.000 1.258 83 W CA -0.809 56.524 57.345 -0.021 0.000 1.191 83 W CB 0.951 30.399 29.460 -0.021 0.000 1.389 83 W HN 1.266 nan 8.180 nan 0.000 0.561 84 G N 1.376 110.291 108.800 0.192 0.000 2.471 84 G HA2 0.826 4.804 3.960 0.031 0.000 0.332 84 G HA3 0.826 4.804 3.960 0.031 0.000 0.332 84 G C -1.110 173.881 174.900 0.152 0.000 1.176 84 G CA -0.973 44.148 45.100 0.035 0.000 0.949 84 G HN 0.587 nan 8.290 nan 0.000 0.488 85 M N -0.746 118.888 119.600 0.055 0.000 2.683 85 M HA 0.657 5.156 4.480 0.031 0.000 0.274 85 M C -1.462 174.867 176.300 0.048 0.000 1.272 85 M CA -1.409 53.970 55.300 0.133 0.000 0.833 85 M CB 2.070 34.797 32.600 0.211 0.000 1.708 85 M HN 0.359 nan 8.290 nan 0.000 0.463 86 N N 0.630 119.368 118.700 0.064 0.000 2.571 86 N HA 0.344 5.102 4.740 0.031 0.000 0.286 86 N C -1.914 173.624 175.510 0.048 0.000 1.138 86 N CA -0.039 53.034 53.050 0.039 0.000 0.859 86 N CB 1.624 40.130 38.487 0.032 0.000 1.414 86 N HN 0.905 nan 8.380 nan 0.000 0.529 87 Q N 5.213 125.039 119.800 0.043 0.000 2.318 87 Q HA 0.351 4.710 4.340 0.031 0.000 0.371 87 Q C 0.399 176.429 176.000 0.050 0.000 0.896 87 Q CA -0.347 55.490 55.803 0.057 0.000 1.134 87 Q CB 0.040 28.821 28.738 0.072 0.000 1.329 87 Q HN 0.768 nan 8.270 nan 0.000 0.413 88 L N -1.835 119.409 121.223 0.035 0.000 5.649 88 L HA -0.560 3.798 4.340 0.031 0.000 0.053 88 L C 1.513 178.399 176.870 0.026 0.000 2.365 88 L CA 1.701 56.556 54.840 0.026 0.000 1.747 88 L CB -1.587 40.497 42.059 0.042 0.000 2.675 88 L HN 0.496 nan 8.230 nan 0.000 0.926 89 C N -0.034 119.303 119.300 0.062 0.000 2.409 89 C HA -0.034 4.445 4.460 0.031 0.000 0.284 89 C C 2.217 177.259 174.990 0.086 0.000 1.354 89 C CA 0.567 59.643 59.018 0.097 0.000 1.787 89 C CB -1.829 26.027 27.740 0.193 0.000 1.900 89 C HN 0.846 nan 8.230 nan 0.000 0.520 90 G N 0.010 108.856 108.800 0.076 0.000 3.042 90 G HA2 0.084 4.063 3.960 0.031 0.000 0.212 90 G HA3 0.084 4.063 3.960 0.031 0.000 0.212 90 G C 1.485 176.408 174.900 0.039 0.000 1.166 90 G CA 0.476 45.620 45.100 0.073 0.000 0.767 90 G HN 0.491 nan 8.290 nan 0.000 0.546 91 S N 0.917 116.627 115.700 0.017 0.000 2.368 91 S HA -0.154 4.334 4.470 0.031 0.000 0.226 91 S C 2.580 177.153 174.600 -0.044 0.000 1.044 91 S CA 1.558 59.750 58.200 -0.014 0.000 1.062 91 S CB -0.547 62.638 63.200 -0.024 0.000 0.931 91 S HN 0.514 nan 8.310 nan 0.000 0.440 92 G N 0.825 109.601 108.800 -0.040 0.000 2.442 92 G HA2 -0.182 3.797 3.960 0.031 0.000 0.219 92 G HA3 -0.182 3.797 3.960 0.031 0.000 0.219 92 G C 1.364 176.234 174.900 -0.050 0.000 1.141 92 G CA 1.022 46.091 45.100 -0.053 0.000 0.763 92 G HN 0.445 nan 8.290 nan 0.000 0.554 93 L N -0.272 120.938 121.223 -0.023 0.000 2.307 93 L HA 0.392 4.751 4.340 0.031 0.000 0.211 93 L C 2.545 179.379 176.870 -0.062 0.000 1.099 93 L CA 0.985 55.812 54.840 -0.021 0.000 0.816 93 L CB -0.149 41.929 42.059 0.031 0.000 0.952 93 L HN 0.123 nan 8.230 nan 0.000 0.455 94 R N 0.331 120.793 120.500 -0.063 0.000 2.092 94 R HA 0.023 4.382 4.340 0.031 0.000 0.231 94 R C 2.154 178.336 176.300 -0.197 0.000 1.119 94 R CA 1.516 57.539 56.100 -0.128 0.000 0.970 94 R CB -0.800 29.475 30.300 -0.041 0.000 0.864 94 R HN 0.408 nan 8.270 nan 0.000 0.440 95 A N -0.118 122.604 122.820 -0.164 0.000 1.917 95 A HA -0.152 4.186 4.320 0.031 0.000 0.219 95 A C 2.288 179.740 177.584 -0.220 0.000 1.182 95 A CA 1.995 53.901 52.037 -0.219 0.000 0.633 95 A CB -0.870 17.989 19.000 -0.235 0.000 0.819 95 A HN 0.184 nan 8.150 nan 0.000 0.448 96 V N -0.257 119.546 119.914 -0.185 0.000 2.407 96 V HA -0.250 3.889 4.120 0.031 0.000 0.248 96 V C 3.026 178.988 176.094 -0.220 0.000 1.055 96 V CA 1.920 64.122 62.300 -0.164 0.000 1.049 96 V CB -1.289 30.467 31.823 -0.111 0.000 0.662 96 V HN 0.643 nan 8.190 nan 0.000 0.455 97 A N -0.113 122.498 122.820 -0.349 0.000 1.877 97 A HA -0.142 4.196 4.320 0.031 0.000 0.216 97 A C 2.187 179.467 177.584 -0.508 0.000 1.186 97 A CA 1.820 53.471 52.037 -0.644 0.000 0.620 97 A CB -0.497 17.797 19.000 -1.176 0.000 0.822 97 A HN 0.512 nan 8.150 nan 0.000 0.443 98 L N -0.884 120.133 121.223 -0.343 0.000 2.156 98 L HA -0.005 4.354 4.340 0.031 0.000 0.208 98 L C 2.758 179.601 176.870 -0.044 0.000 1.095 98 L CA 0.797 55.559 54.840 -0.130 0.000 0.770 98 L CB -0.591 41.490 42.059 0.038 0.000 0.914 98 L HN 0.469 nan 8.230 nan 0.000 0.439 99 G N -0.570 108.171 108.800 -0.099 0.000 2.402 99 G HA2 -0.252 3.727 3.960 0.031 0.000 0.216 99 G HA3 -0.252 3.727 3.960 0.031 0.000 0.216 99 G C 1.632 176.503 174.900 -0.048 0.000 1.162 99 G CA 0.366 45.431 45.100 -0.059 0.000 0.777 99 G HN 0.128 nan 8.290 nan 0.000 0.539 100 M N 0.142 119.689 119.600 -0.088 0.000 2.080 100 M HA -0.159 4.340 4.480 0.031 0.000 0.260 100 M C 2.742 179.028 176.300 -0.024 0.000 1.068 100 M CA 1.685 56.950 55.300 -0.058 0.000 1.109 100 M CB -0.316 32.230 32.600 -0.090 0.000 1.342 100 M HN 0.311 nan 8.290 nan 0.000 0.405 101 Q N -0.390 119.393 119.800 -0.029 0.000 2.096 101 Q HA -0.237 4.121 4.340 0.031 0.000 0.204 101 Q C 2.004 178.023 176.000 0.031 0.000 0.982 101 Q CA 1.527 57.339 55.803 0.016 0.000 0.850 101 Q CB -0.161 28.588 28.738 0.019 0.000 0.901 101 Q HN 0.544 nan 8.270 nan 0.000 0.422 102 Q N 0.279 120.103 119.800 0.040 0.000 2.096 102 Q HA -0.188 4.170 4.340 0.031 0.000 0.208 102 Q C 2.057 178.078 176.000 0.034 0.000 0.993 102 Q CA 1.484 57.319 55.803 0.052 0.000 0.862 102 Q CB -0.340 28.445 28.738 0.078 0.000 0.915 102 Q HN 0.489 nan 8.270 nan 0.000 0.416 103 I N 0.220 120.804 120.570 0.023 0.000 2.406 103 I HA -0.134 4.055 4.170 0.031 0.000 0.249 103 I C 2.277 178.407 176.117 0.021 0.000 1.122 103 I CA 0.699 62.011 61.300 0.019 0.000 1.431 103 I CB -0.315 37.692 38.000 0.012 0.000 1.087 103 I HN 0.051 nan 8.210 nan 0.000 0.424 104 A N 0.551 123.385 122.820 0.024 0.000 1.933 104 A HA -0.207 4.132 4.320 0.031 0.000 0.218 104 A C 2.224 179.825 177.584 0.028 0.000 1.175 104 A CA 2.279 54.334 52.037 0.029 0.000 0.628 104 A CB -1.045 17.979 19.000 0.040 0.000 0.814 104 A HN 0.490 nan 8.150 nan 0.000 0.444 105 T N -4.339 110.232 114.554 0.028 0.000 3.163 105 T HA 0.427 4.795 4.350 0.031 0.000 0.252 105 T C 1.150 175.862 174.700 0.019 0.000 1.056 105 T CA 0.910 63.025 62.100 0.024 0.000 0.947 105 T CB -0.164 68.719 68.868 0.025 0.000 1.016 105 T HN 1.694 nan 8.240 nan 0.000 0.554 106 G N 1.746 110.558 108.800 0.019 0.000 2.198 106 G HA2 -0.231 3.748 3.960 0.031 0.000 0.260 106 G HA3 -0.231 3.748 3.960 0.031 0.000 0.260 106 G C 0.412 175.321 174.900 0.016 0.000 1.025 106 G CA 0.338 45.448 45.100 0.016 0.000 0.769 106 G HN 0.575 nan 8.290 nan 0.000 0.507 107 D N -0.214 120.198 120.400 0.019 0.000 2.346 107 D HA 0.403 5.061 4.640 0.031 0.000 0.206 107 D C 1.362 177.677 176.300 0.025 0.000 1.001 107 D CA 1.264 55.276 54.000 0.019 0.000 0.871 107 D CB 0.549 41.361 40.800 0.019 0.000 0.943 107 D HN 0.866 nan 8.370 nan 0.000 0.518 108 A N -0.579 122.257 122.820 0.027 0.000 2.556 108 A HA 0.572 4.911 4.320 0.031 0.000 0.294 108 A C 0.339 177.935 177.584 0.020 0.000 1.091 108 A CA -0.414 51.640 52.037 0.028 0.000 0.704 108 A CB 1.986 21.008 19.000 0.037 0.000 1.300 108 A HN -0.122 nan 8.150 nan 0.000 0.406 109 S N -0.409 115.301 115.700 0.017 0.000 2.599 109 S HA 0.388 4.877 4.470 0.031 0.000 0.236 109 S C 0.146 174.752 174.600 0.010 0.000 1.077 109 S CA 0.455 58.663 58.200 0.013 0.000 0.906 109 S CB 0.026 63.233 63.200 0.012 0.000 0.804 109 S HN 0.537 nan 8.310 nan 0.000 0.497 110 I N 2.471 123.048 120.570 0.010 0.000 2.439 110 I HA 0.402 4.591 4.170 0.031 0.000 0.285 110 I C -1.443 174.676 176.117 0.003 0.000 1.021 110 I CA -0.379 60.925 61.300 0.005 0.000 1.091 110 I CB 1.768 39.772 38.000 0.005 0.000 1.242 110 I HN 0.075 nan 8.210 nan 0.000 0.439 111 I N 6.862 127.428 120.570 -0.007 0.000 2.569 111 I HA 0.395 4.583 4.170 0.031 0.000 0.296 111 I C -0.192 175.903 176.117 -0.037 0.000 1.028 111 I CA -0.901 60.388 61.300 -0.020 0.000 1.082 111 I CB 2.248 40.231 38.000 -0.028 0.000 1.264 111 I HN 0.070 nan 8.210 nan 0.000 0.429 112 V N 5.236 125.120 119.914 -0.051 0.000 2.350 112 V HA 0.737 4.876 4.120 0.031 0.000 0.276 112 V C 0.381 176.415 176.094 -0.099 0.000 1.028 112 V CA -0.379 61.886 62.300 -0.058 0.000 0.860 112 V CB 1.071 32.868 31.823 -0.043 0.000 0.990 112 V HN 0.897 nan 8.190 nan 0.000 0.453 113 A N 3.725 126.484 122.820 -0.101 0.000 2.479 113 A HA 1.075 5.414 4.320 0.031 0.000 0.296 113 A C 0.251 177.760 177.584 -0.125 0.000 1.121 113 A CA 0.052 51.998 52.037 -0.152 0.000 0.743 113 A CB 2.145 21.047 19.000 -0.163 0.000 1.323 113 A HN 1.453 nan 8.150 nan 0.000 0.415 114 G N -1.119 107.598 108.800 -0.138 0.000 2.534 114 G HA2 0.602 4.581 3.960 0.031 0.000 0.142 114 G HA3 0.602 4.581 3.960 0.031 0.000 0.142 114 G C -0.149 174.684 174.900 -0.112 0.000 1.178 114 G CA 0.391 45.429 45.100 -0.103 0.000 1.037 114 G HN 2.127 nan 8.290 nan 0.000 0.474 115 G N -0.800 107.947 108.800 -0.088 0.000 2.687 115 G HA2 0.834 4.813 3.960 0.031 0.000 0.291 115 G HA3 0.834 4.813 3.960 0.031 0.000 0.291 115 G C -0.704 174.144 174.900 -0.087 0.000 1.420 115 G CA 0.142 45.187 45.100 -0.092 0.000 0.796 115 G HN 1.674 nan 8.290 nan 0.000 0.485 116 M N -0.954 118.593 119.600 -0.089 0.000 2.603 116 M HA 0.889 5.388 4.480 0.031 0.000 0.275 116 M C -1.844 174.402 176.300 -0.090 0.000 1.226 116 M CA -0.945 54.296 55.300 -0.098 0.000 0.870 116 M CB 2.565 35.103 32.600 -0.103 0.000 1.716 116 M HN 0.568 nan 8.290 nan 0.000 0.482 117 E N 0.579 120.719 120.200 -0.100 0.000 2.381 117 E HA 0.481 4.849 4.350 0.031 0.000 0.286 117 E C -2.000 174.558 176.600 -0.071 0.000 0.960 117 E CA -0.181 56.169 56.400 -0.083 0.000 0.793 117 E CB 2.385 32.026 29.700 -0.099 0.000 1.225 117 E HN 0.754 nan 8.360 nan 0.000 0.420 118 S N 5.262 120.936 115.700 -0.043 0.000 2.399 118 S HA 0.287 4.775 4.470 0.031 0.000 0.215 118 S C 0.645 175.265 174.600 0.034 0.000 1.456 118 S CA -0.407 57.786 58.200 -0.012 0.000 1.199 118 S CB 0.062 63.246 63.200 -0.027 0.000 1.063 118 S HN 0.723 nan 8.310 nan 0.000 0.476 119 M N 1.695 121.331 119.600 0.060 0.000 2.296 119 M HA -0.051 4.447 4.480 0.031 0.000 0.265 119 M C 2.042 178.513 176.300 0.284 0.000 1.064 119 M CA 1.166 56.532 55.300 0.110 0.000 1.109 119 M CB -0.254 32.373 32.600 0.046 0.000 1.396 119 M HN 0.574 nan 8.290 nan 0.000 0.430 120 S N 0.087 115.942 115.700 0.258 0.000 2.383 120 S HA 0.023 4.511 4.470 0.031 0.000 0.227 120 S C 1.632 176.273 174.600 0.068 0.000 1.026 120 S CA 0.930 59.209 58.200 0.132 0.000 0.981 120 S CB -0.051 63.134 63.200 -0.024 0.000 0.818 120 S HN 0.431 nan 8.310 nan 0.000 0.472 121 M N 1.308 120.946 119.600 0.063 0.000 2.628 121 M HA 0.276 4.775 4.480 0.031 0.000 0.232 121 M C 0.648 176.985 176.300 0.062 0.000 1.128 121 M CA -0.120 55.209 55.300 0.048 0.000 1.040 121 M CB -1.411 31.207 32.600 0.031 0.000 1.608 121 M HN 0.143 nan 8.290 nan 0.000 0.507 122 A N 3.111 125.979 122.820 0.081 0.000 2.440 122 A HA 0.455 4.793 4.320 0.031 0.000 0.251 122 A C -1.953 175.673 177.584 0.070 0.000 1.089 122 A CA -0.817 51.256 52.037 0.060 0.000 0.779 122 A CB -0.374 18.656 19.000 0.050 0.000 1.022 122 A HN 0.162 nan 8.150 nan 0.000 0.492 123 P HA 0.431 nan 4.420 nan 0.000 0.287 123 P C -0.904 176.439 177.300 0.073 0.000 1.296 123 P CA -0.335 62.829 63.100 0.106 0.000 0.811 123 P CB 0.815 32.569 31.700 0.091 0.000 1.211 124 H N -1.604 117.499 119.070 0.056 0.000 2.533 124 H HA 0.547 5.121 4.556 0.031 0.000 0.343 124 H C 0.101 175.470 175.328 0.068 0.000 1.160 124 H CA 0.073 56.158 56.048 0.062 0.000 1.218 124 H CB 0.883 30.680 29.762 0.058 0.000 1.566 124 H HN 0.675 nan 8.280 nan 0.000 0.522 125 C N 0.619 120.026 119.300 0.177 0.000 3.332 125 C HA 0.982 5.460 4.460 0.031 0.000 0.329 125 C C -1.239 173.851 174.990 0.166 0.000 1.434 125 C CA -0.589 58.515 59.018 0.143 0.000 1.314 125 C CB 0.795 28.590 27.740 0.091 0.000 1.664 125 C HN 1.033 nan 8.230 nan 0.000 0.457 126 A N 0.207 123.117 122.820 0.150 0.000 2.532 126 A HA 0.617 4.956 4.320 0.031 0.000 0.296 126 A C -1.104 176.523 177.584 0.072 0.000 1.058 126 A CA -0.185 51.941 52.037 0.149 0.000 0.729 126 A CB 0.499 19.622 19.000 0.205 0.000 1.285 126 A HN 1.423 nan 8.150 nan 0.000 0.396 127 H N 3.861 122.910 119.070 -0.035 0.000 3.089 127 H HA 0.399 4.974 4.556 0.031 0.000 0.262 127 H C -0.640 174.610 175.328 -0.130 0.000 1.160 127 H CA 0.109 56.121 56.048 -0.060 0.000 1.482 127 H CB 0.428 30.162 29.762 -0.045 0.000 1.511 127 H HN 0.559 nan 8.280 nan 0.000 0.483 128 L N 5.040 125.974 121.223 -0.483 0.000 2.959 128 L HA 0.203 4.561 4.340 0.031 0.000 0.259 128 L C 2.237 178.864 176.870 -0.405 0.000 1.185 128 L CA -0.136 54.425 54.840 -0.465 0.000 0.998 128 L CB 0.167 42.054 42.059 -0.287 0.000 1.337 128 L HN 0.556 nan 8.230 nan 0.000 0.555 129 R N 0.532 120.720 120.500 -0.520 0.000 2.075 129 R HA -0.062 4.297 4.340 0.031 0.000 0.232 129 R C 2.091 178.264 176.300 -0.211 0.000 1.126 129 R CA 1.521 57.469 56.100 -0.253 0.000 0.963 129 R CB -0.219 30.046 30.300 -0.058 0.000 0.858 129 R HN 0.375 nan 8.270 nan 0.000 0.435 130 G N -0.298 108.334 108.800 -0.280 0.000 2.880 130 G HA2 0.269 4.248 3.960 0.031 0.000 0.209 130 G HA3 0.269 4.248 3.960 0.031 0.000 0.209 130 G C 0.368 175.181 174.900 -0.146 0.000 1.157 130 G CA 0.362 45.375 45.100 -0.144 0.000 0.779 130 G HN 0.577 nan 8.290 nan 0.000 0.539 131 G N -1.380 107.298 108.800 -0.204 0.000 2.787 131 G HA2 -0.036 3.943 3.960 0.031 0.000 0.685 131 G HA3 -0.036 3.943 3.960 0.031 0.000 0.685 131 G C -0.634 174.162 174.900 -0.174 0.000 1.437 131 G CA -0.389 44.604 45.100 -0.177 0.000 0.872 131 G HN 0.782 nan 8.290 nan 0.000 0.566 132 V N 2.976 122.796 119.914 -0.155 0.000 2.313 132 V HA 0.285 4.423 4.120 0.031 0.000 0.278 132 V C 1.447 177.528 176.094 -0.020 0.000 1.017 132 V CA -0.210 62.034 62.300 -0.094 0.000 0.823 132 V CB 1.268 33.032 31.823 -0.099 0.000 1.010 132 V HN 0.823 nan 8.190 nan 0.000 0.443 133 K N 4.567 124.960 120.400 -0.012 0.000 2.097 133 K HA 0.040 4.378 4.320 0.031 0.000 0.206 133 K C 0.462 177.074 176.600 0.021 0.000 1.049 133 K CA 1.314 57.602 56.287 0.002 0.000 0.933 133 K CB 0.046 32.545 32.500 -0.001 0.000 0.717 133 K HN 0.781 nan 8.250 nan 0.000 0.442 134 M N -3.280 116.340 119.600 0.034 0.000 2.605 134 M HA 0.485 4.984 4.480 0.031 0.000 0.281 134 M C -1.131 175.206 176.300 0.060 0.000 1.166 134 M CA -0.504 54.823 55.300 0.045 0.000 0.875 134 M CB 2.359 34.977 32.600 0.031 0.000 1.732 134 M HN 0.105 nan 8.290 nan 0.000 0.504 135 G N 1.387 110.227 108.800 0.066 0.000 2.674 135 G HA2 0.063 4.041 3.960 0.031 0.000 0.686 135 G HA3 0.063 4.041 3.960 0.031 0.000 0.686 135 G C -1.722 173.245 174.900 0.112 0.000 1.195 135 G CA -0.683 44.460 45.100 0.072 0.000 0.776 135 G HN 0.972 nan 8.290 nan 0.000 0.654 136 D N 0.002 120.449 120.400 0.077 0.000 2.357 136 D HA 0.629 5.287 4.640 0.031 0.000 0.242 136 D C 0.665 177.048 176.300 0.137 0.000 1.153 136 D CA 0.848 54.874 54.000 0.042 0.000 0.918 136 D CB 0.775 41.566 40.800 -0.015 0.000 1.181 136 D HN 0.644 nan 8.370 nan 0.000 0.435 137 F N -2.192 117.768 119.950 0.017 0.000 2.613 137 F HA 0.567 5.113 4.527 0.031 0.000 0.314 137 F C -0.246 175.573 175.800 0.031 0.000 1.075 137 F CA -1.322 56.691 58.000 0.022 0.000 0.945 137 F CB 1.261 40.271 39.000 0.017 0.000 1.310 137 F HN -0.126 nan 8.300 nan 0.000 0.467 138 K N 1.958 122.487 120.400 0.215 0.000 2.144 138 K HA 0.408 4.747 4.320 0.031 0.000 0.270 138 K C -0.640 176.083 176.600 0.205 0.000 1.005 138 K CA -0.817 55.537 56.287 0.111 0.000 0.932 138 K CB 0.939 33.513 32.500 0.124 0.000 1.021 138 K HN 0.540 nan 8.250 nan 0.000 0.462 139 M N 4.033 123.708 119.600 0.126 0.000 2.077 139 M HA 0.254 4.753 4.480 0.031 0.000 0.348 139 M C -0.496 175.942 176.300 0.232 0.000 1.252 139 M CA -0.577 54.840 55.300 0.195 0.000 1.096 139 M CB 0.362 33.026 32.600 0.107 0.000 1.568 139 M HN 0.387 nan 8.290 nan 0.000 0.456 140 I N 2.513 123.195 120.570 0.187 0.000 2.428 140 I HA 0.134 4.323 4.170 0.031 0.000 0.289 140 I C 0.560 176.657 176.117 -0.033 0.000 1.019 140 I CA -0.370 60.990 61.300 0.100 0.000 1.351 140 I CB 0.911 38.951 38.000 0.067 0.000 1.412 140 I HN 0.490 nan 8.210 nan 0.000 0.513 141 D N 4.625 124.921 120.400 -0.175 0.000 2.336 141 D HA 0.018 4.676 4.640 0.031 0.000 0.249 141 D C 1.308 177.483 176.300 -0.208 0.000 1.213 141 D CA -0.065 53.632 54.000 -0.505 0.000 0.870 141 D CB 1.195 41.787 40.800 -0.346 0.000 1.076 141 D HN 0.703 nan 8.370 nan 0.000 0.483 142 T N 1.345 115.795 114.554 -0.173 0.000 2.962 142 T HA -0.191 4.178 4.350 0.031 0.000 0.270 142 T C 1.910 176.572 174.700 -0.064 0.000 1.088 142 T CA 0.683 62.737 62.100 -0.077 0.000 1.127 142 T CB -0.122 68.724 68.868 -0.037 0.000 0.883 142 T HN 0.492 nan 8.240 nan 0.000 0.493 143 M N 0.450 120.010 119.600 -0.067 0.000 2.123 143 M HA 0.044 4.542 4.480 0.031 0.000 0.263 143 M C 1.894 178.157 176.300 -0.062 0.000 1.069 143 M CA 1.636 56.906 55.300 -0.050 0.000 1.133 143 M CB -0.129 32.457 32.600 -0.023 0.000 1.356 143 M HN 0.174 nan 8.290 nan 0.000 0.415 144 I N 0.210 120.747 120.570 -0.055 0.000 2.406 144 I HA -0.180 4.008 4.170 0.031 0.000 0.249 144 I C 2.254 178.342 176.117 -0.047 0.000 1.122 144 I CA 1.124 62.403 61.300 -0.035 0.000 1.431 144 I CB -1.100 36.912 38.000 0.020 0.000 1.087 144 I HN 0.317 nan 8.210 nan 0.000 0.424 145 K N 1.370 121.743 120.400 -0.046 0.000 2.076 145 K HA -0.101 4.238 4.320 0.031 0.000 0.204 145 K C 1.418 177.982 176.600 -0.059 0.000 1.051 145 K CA 1.395 57.656 56.287 -0.044 0.000 0.949 145 K CB 0.041 32.522 32.500 -0.031 0.000 0.726 145 K HN 0.126 nan 8.250 nan 0.000 0.443 146 D N -1.433 118.934 120.400 -0.056 0.000 2.366 146 D HA 0.106 4.764 4.640 0.031 0.000 0.205 146 D C 1.427 177.693 176.300 -0.057 0.000 1.022 146 D CA 0.856 54.824 54.000 -0.054 0.000 0.868 146 D CB 0.630 41.406 40.800 -0.040 0.000 0.953 146 D HN 0.387 nan 8.370 nan 0.000 0.514 147 G N 0.146 108.907 108.800 -0.066 0.000 2.645 147 G HA2 0.085 4.063 3.960 0.031 0.000 0.207 147 G HA3 0.085 4.063 3.960 0.031 0.000 0.207 147 G C 1.272 176.120 174.900 -0.087 0.000 1.145 147 G CA -0.047 45.011 45.100 -0.070 0.000 0.831 147 G HN 0.203 nan 8.290 nan 0.000 0.563 148 L N 0.989 122.131 121.223 -0.134 0.000 2.858 148 L HA 0.326 4.685 4.340 0.031 0.000 0.251 148 L C 0.017 176.712 176.870 -0.291 0.000 1.149 148 L CA 0.011 54.697 54.840 -0.257 0.000 0.955 148 L CB 0.976 42.785 42.059 -0.417 0.000 1.289 148 L HN -0.101 nan 8.230 nan 0.000 0.542 149 T N -0.068 114.395 114.554 -0.151 0.000 2.767 149 T HA 0.190 4.559 4.350 0.031 0.000 0.284 149 T C -0.482 174.166 174.700 -0.088 0.000 0.973 149 T CA -0.359 61.688 62.100 -0.088 0.000 0.996 149 T CB 1.841 70.680 68.868 -0.049 0.000 0.927 149 T HN -0.023 nan 8.240 nan 0.000 0.456 150 D N 1.865 122.234 120.400 -0.051 0.000 2.424 150 D HA 0.347 5.006 4.640 0.031 0.000 0.244 150 D C 0.973 177.107 176.300 -0.276 0.000 1.134 150 D CA -0.171 53.762 54.000 -0.111 0.000 0.881 150 D CB 0.774 41.562 40.800 -0.020 0.000 1.191 150 D HN 0.533 nan 8.370 nan 0.000 0.445 151 A N 3.140 125.647 122.820 -0.522 0.000 2.072 151 A HA 0.013 4.352 4.320 0.031 0.000 0.216 151 A C 1.362 178.430 177.584 -0.860 0.000 1.156 151 A CA 0.516 52.149 52.037 -0.674 0.000 0.701 151 A CB -0.372 18.212 19.000 -0.694 0.000 0.816 151 A HN 0.601 nan 8.150 nan 0.000 0.458 152 F N -2.247 117.567 119.950 -0.227 0.000 2.220 152 F HA 0.114 4.659 4.527 0.031 0.000 0.290 152 F C 1.803 177.175 175.800 -0.714 0.000 1.080 152 F CA 0.671 58.405 58.000 -0.445 0.000 1.318 152 F CB -0.772 37.921 39.000 -0.511 0.000 1.063 152 F HN 0.222 nan 8.300 nan 0.000 0.498 153 Y N -0.391 119.753 120.300 -0.260 0.000 2.478 153 Y HA 0.367 4.936 4.550 0.031 0.000 0.261 153 Y C 2.066 177.680 175.900 -0.475 0.000 1.127 153 Y CA 0.336 58.141 58.100 -0.492 0.000 1.288 153 Y CB -0.074 37.697 38.460 -1.148 0.000 1.084 153 Y HN 0.193 nan 8.280 nan 0.000 0.530 154 G N -0.446 108.192 108.800 -0.270 0.000 2.176 154 G HA2 -0.320 3.659 3.960 0.031 0.000 0.253 154 G HA3 -0.320 3.659 3.960 0.031 0.000 0.253 154 G C -0.100 174.829 174.900 0.049 0.000 0.979 154 G CA 0.376 45.413 45.100 -0.105 0.000 0.641 154 G HN 0.404 nan 8.290 nan 0.000 0.530 155 Y N -0.611 119.750 120.300 0.102 0.000 2.596 155 Y HA 0.846 5.414 4.550 0.031 0.000 0.326 155 Y C 0.646 176.609 175.900 0.103 0.000 1.167 155 Y CA -2.542 55.625 58.100 0.112 0.000 1.246 155 Y CB 0.208 38.733 38.460 0.108 0.000 1.347 155 Y HN 0.248 nan 8.280 nan 0.000 0.515 156 H N 1.298 120.522 119.070 0.256 0.000 2.639 156 H HA 0.129 4.704 4.556 0.031 0.000 0.373 156 H C 1.039 176.375 175.328 0.015 0.000 1.372 156 H CA 0.029 56.150 56.048 0.123 0.000 1.448 156 H CB 1.068 30.905 29.762 0.125 0.000 1.544 156 H HN 0.787 nan 8.280 nan 0.000 0.615 157 M N 1.795 121.338 119.600 -0.095 0.000 2.213 157 M HA -0.097 4.402 4.480 0.031 0.000 0.263 157 M C 2.324 178.470 176.300 -0.257 0.000 1.062 157 M CA 1.309 56.634 55.300 0.042 0.000 1.105 157 M CB -1.454 31.242 32.600 0.161 0.000 1.385 157 M HN 0.801 nan 8.290 nan 0.000 0.417 158 G N -0.067 108.504 108.800 -0.382 0.000 2.469 158 G HA2 -0.237 3.742 3.960 0.031 0.000 0.219 158 G HA3 -0.237 3.742 3.960 0.031 0.000 0.219 158 G C 1.543 175.851 174.900 -0.987 0.000 1.150 158 G CA 1.684 45.811 45.100 -1.622 0.000 0.763 158 G HN 0.407 nan 8.290 nan 0.000 0.561 159 T N 0.898 115.099 114.554 -0.589 0.000 2.777 159 T HA -0.137 4.232 4.350 0.031 0.000 0.266 159 T C 2.819 177.218 174.700 -0.502 0.000 1.040 159 T CA 2.144 63.942 62.100 -0.503 0.000 1.141 159 T CB -0.600 67.884 68.868 -0.641 0.000 0.868 159 T HN 0.606 nan 8.240 nan 0.000 0.444 160 T N 1.038 115.370 114.554 -0.370 0.000 2.833 160 T HA -0.012 4.357 4.350 0.031 0.000 0.269 160 T C 2.209 176.713 174.700 -0.327 0.000 1.054 160 T CA 1.191 63.159 62.100 -0.221 0.000 1.135 160 T CB -0.523 68.301 68.868 -0.073 0.000 0.869 160 T HN 0.316 nan 8.240 nan 0.000 0.466 161 A N 1.829 124.291 122.820 -0.597 0.000 1.902 161 A HA -0.069 4.269 4.320 0.031 0.000 0.217 161 A C 2.474 179.850 177.584 -0.346 0.000 1.181 161 A CA 1.416 53.079 52.037 -0.623 0.000 0.623 161 A CB -0.500 17.719 19.000 -1.301 0.000 0.818 161 A HN 0.544 nan 8.150 nan 0.000 0.443 162 E N 0.553 120.561 120.200 -0.320 0.000 2.051 162 E HA -0.169 4.200 4.350 0.031 0.000 0.192 162 E C 1.672 178.184 176.600 -0.147 0.000 0.991 162 E CA 1.225 57.510 56.400 -0.191 0.000 0.799 162 E CB -0.475 29.128 29.700 -0.163 0.000 0.748 162 E HN 0.603 nan 8.360 nan 0.000 0.449 163 N N 0.794 119.389 118.700 -0.175 0.000 2.166 163 N HA -0.117 4.641 4.740 0.031 0.000 0.186 163 N C 2.036 177.524 175.510 -0.037 0.000 1.019 163 N CA 0.770 53.754 53.050 -0.109 0.000 0.856 163 N CB -0.400 38.022 38.487 -0.109 0.000 0.993 163 N HN 0.015 nan 8.380 nan 0.000 0.426 164 V N 1.432 121.314 119.914 -0.054 0.000 2.453 164 V HA -0.097 4.042 4.120 0.031 0.000 0.247 164 V C 2.417 178.558 176.094 0.077 0.000 1.048 164 V CA 1.477 63.796 62.300 0.032 0.000 1.049 164 V CB -0.838 30.941 31.823 -0.073 0.000 0.672 164 V HN 0.272 nan 8.190 nan 0.000 0.457 165 A N 0.428 123.243 122.820 -0.009 0.000 1.851 165 A HA -0.268 4.070 4.320 0.031 0.000 0.216 165 A C 2.244 179.863 177.584 0.058 0.000 1.195 165 A CA 2.241 54.287 52.037 0.014 0.000 0.622 165 A CB -0.496 18.490 19.000 -0.024 0.000 0.831 165 A HN 0.541 nan 8.150 nan 0.000 0.444 166 K N -0.610 119.803 120.400 0.021 0.000 2.001 166 K HA -0.251 4.088 4.320 0.031 0.000 0.214 166 K C 2.433 179.057 176.600 0.040 0.000 1.050 166 K CA 1.844 58.141 56.287 0.017 0.000 0.934 166 K CB -0.307 32.186 32.500 -0.011 0.000 0.718 166 K HN 0.670 nan 8.250 nan 0.000 0.443 167 Q N -0.276 119.559 119.800 0.058 0.000 2.152 167 Q HA -0.197 4.162 4.340 0.031 0.000 0.206 167 Q C 1.076 177.084 176.000 0.014 0.000 0.985 167 Q CA 1.723 57.548 55.803 0.036 0.000 0.863 167 Q CB -0.026 28.752 28.738 0.068 0.000 0.904 167 Q HN 0.435 nan 8.270 nan 0.000 0.422 168 W N 0.768 122.041 121.300 -0.046 0.000 3.290 168 W HA 0.209 4.888 4.660 0.033 0.000 0.287 168 W C -0.071 176.427 176.519 -0.035 0.000 1.288 168 W CA -0.089 57.232 57.345 -0.041 0.000 1.725 168 W CB 0.585 30.017 29.460 -0.047 0.000 1.103 168 W HN 0.153 nan 8.180 nan 0.000 0.670 169 Q N 0.243 120.125 119.800 0.138 0.000 2.463 169 Q HA -0.207 4.152 4.340 0.031 0.000 0.299 169 Q C -0.552 175.500 176.000 0.087 0.000 1.353 169 Q CA 0.803 56.654 55.803 0.080 0.000 0.828 169 Q CB -2.440 26.324 28.738 0.044 0.000 1.157 169 Q HN 0.376 nan 8.270 nan 0.000 0.436 170 L N 0.698 121.973 121.223 0.087 0.000 2.276 170 L HA 0.354 4.713 4.340 0.031 0.000 0.286 170 L C 1.174 178.066 176.870 0.037 0.000 1.061 170 L CA -0.426 54.448 54.840 0.056 0.000 0.807 170 L CB 1.286 43.359 42.059 0.023 0.000 1.177 170 L HN 0.210 nan 8.230 nan 0.000 0.429 171 S N 2.018 117.741 115.700 0.038 0.000 2.614 171 S HA 0.213 4.701 4.470 0.031 0.000 0.265 171 S C 1.029 175.649 174.600 0.034 0.000 1.303 171 S CA -0.604 57.616 58.200 0.033 0.000 1.000 171 S CB 1.608 64.828 63.200 0.033 0.000 0.935 171 S HN 0.704 nan 8.310 nan 0.000 0.551 172 R N 1.239 121.758 120.500 0.033 0.000 2.115 172 R HA -0.159 4.200 4.340 0.031 0.000 0.239 172 R C 1.360 177.688 176.300 0.047 0.000 1.133 172 R CA 2.601 58.723 56.100 0.038 0.000 0.935 172 R CB -1.542 28.777 30.300 0.031 0.000 0.853 172 R HN 0.823 nan 8.270 nan 0.000 0.433 173 D N -0.020 120.405 120.400 0.042 0.000 2.149 173 D HA -0.219 4.440 4.640 0.031 0.000 0.194 173 D C 1.758 178.093 176.300 0.059 0.000 1.001 173 D CA 1.888 55.915 54.000 0.045 0.000 0.849 173 D CB -0.321 40.502 40.800 0.038 0.000 0.939 173 D HN 0.693 nan 8.370 nan 0.000 0.449 174 E N 0.311 120.547 120.200 0.060 0.000 2.158 174 E HA -0.167 4.201 4.350 0.031 0.000 0.191 174 E C 1.828 178.491 176.600 0.105 0.000 0.982 174 E CA 0.605 57.052 56.400 0.078 0.000 0.823 174 E CB 0.000 29.739 29.700 0.065 0.000 0.766 174 E HN 0.305 nan 8.360 nan 0.000 0.468 175 Q N 0.356 120.204 119.800 0.080 0.000 2.079 175 Q HA -0.150 4.209 4.340 0.031 0.000 0.200 175 Q C 1.754 177.847 176.000 0.154 0.000 0.974 175 Q CA 1.632 57.492 55.803 0.096 0.000 0.840 175 Q CB 0.065 28.839 28.738 0.059 0.000 0.898 175 Q HN 0.325 nan 8.270 nan 0.000 0.430 176 D N 0.404 120.870 120.400 0.109 0.000 2.117 176 D HA -0.118 4.541 4.640 0.031 0.000 0.197 176 D C 1.761 178.119 176.300 0.097 0.000 0.987 176 D CA 1.301 55.358 54.000 0.095 0.000 0.829 176 D CB -0.235 40.602 40.800 0.062 0.000 0.961 176 D HN 0.250 nan 8.370 nan 0.000 0.460 177 A N 0.366 123.244 122.820 0.098 0.000 1.908 177 A HA -0.187 4.152 4.320 0.031 0.000 0.218 177 A C 2.117 179.757 177.584 0.094 0.000 1.181 177 A CA 1.018 53.103 52.037 0.079 0.000 0.627 177 A CB -1.024 18.017 19.000 0.069 0.000 0.818 177 A HN 0.239 nan 8.150 nan 0.000 0.445 178 F N 0.920 120.881 119.950 0.017 0.000 2.069 178 F HA -0.144 4.401 4.527 0.030 0.000 0.298 178 F C 2.576 178.383 175.800 0.012 0.000 1.113 178 F CA 1.381 59.391 58.000 0.017 0.000 1.214 178 F CB -0.515 38.498 39.000 0.022 0.000 0.978 178 F HN 0.269 nan 8.300 nan 0.000 0.474 179 A N -0.146 122.787 122.820 0.188 0.000 1.851 179 A HA -0.181 4.157 4.320 0.031 0.000 0.216 179 A C 2.296 179.860 177.584 -0.032 0.000 1.195 179 A CA 2.315 54.404 52.037 0.088 0.000 0.622 179 A CB -1.461 17.614 19.000 0.125 0.000 0.831 179 A HN 0.259 nan 8.150 nan 0.000 0.444 180 V N -0.093 119.811 119.914 -0.017 0.000 2.490 180 V HA -0.242 3.897 4.120 0.031 0.000 0.250 180 V C 2.986 179.025 176.094 -0.090 0.000 1.061 180 V CA 1.889 64.162 62.300 -0.047 0.000 1.064 180 V CB -1.215 30.596 31.823 -0.020 0.000 0.670 180 V HN 0.635 nan 8.190 nan 0.000 0.461 181 A N -1.046 121.696 122.820 -0.131 0.000 2.015 181 A HA -0.195 4.144 4.320 0.031 0.000 0.219 181 A C 2.519 179.972 177.584 -0.219 0.000 1.163 181 A CA 1.958 53.893 52.037 -0.170 0.000 0.646 181 A CB -0.573 18.306 19.000 -0.202 0.000 0.806 181 A HN 0.460 nan 8.150 nan 0.000 0.448 182 S N -1.068 114.462 115.700 -0.284 0.000 2.355 182 S HA -0.166 4.322 4.470 0.031 0.000 0.222 182 S C 2.249 176.772 174.600 -0.128 0.000 1.031 182 S CA 1.448 59.510 58.200 -0.231 0.000 0.993 182 S CB -0.302 62.784 63.200 -0.190 0.000 0.859 182 S HN 0.579 nan 8.310 nan 0.000 0.453 183 Q N 1.250 120.981 119.800 -0.116 0.000 2.084 183 Q HA -0.043 4.316 4.340 0.031 0.000 0.202 183 Q C 1.846 177.778 176.000 -0.113 0.000 0.978 183 Q CA 1.579 57.316 55.803 -0.110 0.000 0.844 183 Q CB -0.858 27.817 28.738 -0.105 0.000 0.898 183 Q HN 0.694 nan 8.270 nan 0.000 0.426 184 N N 0.089 118.726 118.700 -0.105 0.000 2.270 184 N HA -0.077 4.681 4.740 0.031 0.000 0.181 184 N C 1.646 177.101 175.510 -0.092 0.000 1.016 184 N CA 0.525 53.516 53.050 -0.098 0.000 0.870 184 N CB 0.080 38.520 38.487 -0.079 0.000 0.979 184 N HN 0.173 nan 8.380 nan 0.000 0.431 185 K N 0.971 121.317 120.400 -0.091 0.000 2.097 185 K HA -0.010 4.329 4.320 0.031 0.000 0.205 185 K C 2.139 178.710 176.600 -0.049 0.000 1.050 185 K CA 1.092 57.333 56.287 -0.077 0.000 0.938 185 K CB -0.068 32.382 32.500 -0.083 0.000 0.718 185 K HN 0.138 nan 8.250 nan 0.000 0.442 186 A N 1.644 124.457 122.820 -0.013 0.000 1.897 186 A HA -0.174 4.164 4.320 0.031 0.000 0.215 186 A C 2.093 179.710 177.584 0.055 0.000 1.181 186 A CA 1.181 53.285 52.037 0.112 0.000 0.620 186 A CB -0.319 18.754 19.000 0.121 0.000 0.821 186 A HN 0.272 nan 8.150 nan 0.000 0.443 187 E N 0.027 120.173 120.200 -0.090 0.000 2.058 187 E HA -0.189 4.180 4.350 0.031 0.000 0.194 187 E C 2.233 178.764 176.600 -0.115 0.000 0.997 187 E CA 1.147 57.427 56.400 -0.200 0.000 0.801 187 E CB -0.218 29.284 29.700 -0.329 0.000 0.746 187 E HN 0.524 nan 8.360 nan 0.000 0.450 188 A N 1.110 123.871 122.820 -0.099 0.000 1.933 188 A HA -0.130 4.208 4.320 0.031 0.000 0.218 188 A C 2.338 179.852 177.584 -0.116 0.000 1.175 188 A CA 1.940 53.924 52.037 -0.088 0.000 0.628 188 A CB -0.568 18.383 19.000 -0.082 0.000 0.814 188 A HN 0.378 nan 8.150 nan 0.000 0.444 189 A N -0.925 121.796 122.820 -0.165 0.000 1.873 189 A HA -0.177 4.161 4.320 0.031 0.000 0.215 189 A C 2.204 179.573 177.584 -0.359 0.000 1.186 189 A CA 1.707 53.533 52.037 -0.351 0.000 0.616 189 A CB -0.607 18.050 19.000 -0.570 0.000 0.823 189 A HN 0.645 nan 8.150 nan 0.000 0.442 190 Q N -0.162 119.557 119.800 -0.135 0.000 2.061 190 Q HA -0.230 4.129 4.340 0.031 0.000 0.204 190 Q C 1.981 177.998 176.000 0.029 0.000 0.984 190 Q CA 2.085 57.938 55.803 0.085 0.000 0.846 190 Q CB -0.146 28.743 28.738 0.251 0.000 0.902 190 Q HN 0.654 nan 8.270 nan 0.000 0.421 191 K N -0.045 120.360 120.400 0.008 0.000 2.148 191 K HA -0.113 4.225 4.320 0.031 0.000 0.204 191 K C 1.375 177.961 176.600 -0.023 0.000 1.050 191 K CA 1.243 57.538 56.287 0.014 0.000 0.942 191 K CB 0.158 32.668 32.500 0.016 0.000 0.724 191 K HN 0.235 nan 8.250 nan 0.000 0.446 192 D N -0.702 119.659 120.400 -0.065 0.000 2.355 192 D HA 0.013 4.672 4.640 0.031 0.000 0.218 192 D C 0.893 177.148 176.300 -0.075 0.000 1.004 192 D CA 0.829 54.788 54.000 -0.069 0.000 0.880 192 D CB 0.612 41.356 40.800 -0.092 0.000 0.911 192 D HN 0.397 nan 8.370 nan 0.000 0.528 193 G N 1.115 109.865 108.800 -0.082 0.000 2.131 193 G HA2 -0.336 3.642 3.960 0.031 0.000 0.223 193 G HA3 -0.336 3.642 3.960 0.031 0.000 0.223 193 G C 1.163 175.997 174.900 -0.110 0.000 0.990 193 G CA 0.080 45.143 45.100 -0.062 0.000 0.671 193 G HN 0.296 nan 8.290 nan 0.000 0.521 194 R N -1.043 119.320 120.500 -0.227 0.000 2.193 194 R HA 0.041 4.399 4.340 0.031 0.000 0.229 194 R C 1.605 177.740 176.300 -0.275 0.000 1.110 194 R CA 1.385 57.309 56.100 -0.293 0.000 0.988 194 R CB -0.239 29.807 30.300 -0.424 0.000 0.871 194 R HN 0.439 nan 8.270 nan 0.000 0.458 195 F N 0.412 120.342 119.950 -0.034 0.000 2.776 195 F HA 0.105 4.648 4.527 0.027 0.000 0.300 195 F C 2.072 177.816 175.800 -0.093 0.000 1.116 195 F CA 0.127 58.095 58.000 -0.052 0.000 1.375 195 F CB -0.143 38.843 39.000 -0.024 0.000 1.109 195 F HN -0.146 nan 8.300 nan 0.000 0.585 196 K N 0.532 120.957 120.400 0.042 0.000 2.155 196 K HA -0.135 4.204 4.320 0.031 0.000 0.203 196 K C 1.252 177.783 176.600 -0.114 0.000 1.052 196 K CA 1.372 57.650 56.287 -0.016 0.000 0.948 196 K CB -0.019 32.474 32.500 -0.012 0.000 0.728 196 K HN 0.080 nan 8.250 nan 0.000 0.448 197 D N 1.181 121.461 120.400 -0.200 0.000 2.084 197 D HA -0.205 4.454 4.640 0.031 0.000 0.194 197 D C 1.886 177.714 176.300 -0.786 0.000 0.990 197 D CA 1.530 55.298 54.000 -0.386 0.000 0.826 197 D CB -0.193 40.391 40.800 -0.361 0.000 0.971 197 D HN 0.531 nan 8.370 nan 0.000 0.453 198 E N 0.806 120.470 120.200 -0.893 0.000 2.106 198 E HA -0.134 4.235 4.350 0.031 0.000 0.192 198 E C 0.883 177.314 176.600 -0.281 0.000 0.984 198 E CA 0.417 56.336 56.400 -0.801 0.000 0.806 198 E CB -0.182 29.328 29.700 -0.316 0.000 0.750 198 E HN 0.242 nan 8.360 nan 0.000 0.458 199 I N 2.380 122.864 120.570 -0.144 0.000 2.556 199 I HA 0.016 4.204 4.170 0.031 0.000 0.284 199 I C -0.165 175.935 176.117 -0.029 0.000 1.114 199 I CA -0.309 60.967 61.300 -0.040 0.000 1.418 199 I CB 1.522 39.529 38.000 0.013 0.000 1.394 199 I HN -0.012 nan 8.210 nan 0.000 0.552 200 V N 9.212 129.136 119.914 0.017 0.000 2.417 200 V HA 0.465 4.604 4.120 0.031 0.000 0.291 200 V C -2.257 173.884 176.094 0.079 0.000 1.024 200 V CA -2.167 60.152 62.300 0.033 0.000 0.861 200 V CB 1.821 33.669 31.823 0.041 0.000 0.985 200 V HN 0.516 nan 8.190 nan 0.000 0.436 201 P HA 0.136 nan 4.420 nan 0.000 0.264 201 P C -1.221 176.162 177.300 0.138 0.000 1.193 201 P CA 0.343 63.501 63.100 0.098 0.000 0.763 201 P CB 0.081 31.807 31.700 0.044 0.000 0.810 202 F N 4.465 124.462 119.950 0.077 0.000 2.443 202 F HA 0.429 4.968 4.527 0.019 0.000 0.335 202 F C -0.395 175.449 175.800 0.072 0.000 1.104 202 F CA -0.963 57.068 58.000 0.052 0.000 1.013 202 F CB 0.783 39.807 39.000 0.039 0.000 1.136 202 F HN 0.110 nan 8.300 nan 0.000 0.470 203 I N 7.404 127.458 120.570 -0.861 0.000 2.297 203 I HA 0.166 4.354 4.170 0.031 0.000 0.291 203 I C -0.455 175.334 176.117 -0.546 0.000 1.033 203 I CA -0.611 60.393 61.300 -0.493 0.000 1.253 203 I CB 0.962 38.727 38.000 -0.391 0.000 1.396 203 I HN 0.246 nan 8.210 nan 0.000 0.476 204 V N 7.703 127.580 119.914 -0.062 0.000 2.352 204 V HA 0.098 4.236 4.120 0.031 0.000 0.253 204 V C 0.853 176.965 176.094 0.031 0.000 1.083 204 V CA -0.855 61.533 62.300 0.147 0.000 0.993 204 V CB -0.334 31.661 31.823 0.287 0.000 1.111 204 V HN 0.514 nan 8.190 nan 0.000 0.490 205 K N 4.470 124.863 120.400 -0.011 0.000 2.395 205 K HA 0.205 4.544 4.320 0.031 0.000 0.283 205 K C 0.640 177.249 176.600 0.015 0.000 1.068 205 K CA 0.231 56.506 56.287 -0.019 0.000 1.039 205 K CB 0.890 33.373 32.500 -0.029 0.000 0.924 205 K HN 0.780 nan 8.250 nan 0.000 0.468 206 G N 2.076 110.881 108.800 0.008 0.000 2.613 206 G HA2 0.311 4.289 3.960 0.031 0.000 0.303 206 G HA3 0.311 4.289 3.960 0.031 0.000 0.303 206 G C 0.744 175.647 174.900 0.006 0.000 1.312 206 G CA -0.508 44.600 45.100 0.014 0.000 1.036 206 G HN 0.494 nan 8.290 nan 0.000 0.513 207 R N -0.690 119.814 120.500 0.007 0.000 2.140 207 R HA 0.198 4.557 4.340 0.031 0.000 0.200 207 R C 0.720 177.020 176.300 0.001 0.000 1.069 207 R CA 0.307 56.409 56.100 0.004 0.000 1.088 207 R CB 0.027 30.330 30.300 0.005 0.000 1.012 207 R HN 0.364 nan 8.270 nan 0.000 0.500 208 K N 1.535 121.936 120.400 0.002 0.000 2.969 208 K HA 0.313 4.652 4.320 0.031 0.000 0.222 208 K C -0.483 176.117 176.600 0.000 0.000 1.172 208 K CA 0.289 56.576 56.287 0.001 0.000 1.192 208 K CB 0.817 33.318 32.500 0.001 0.000 1.111 208 K HN 0.514 nan 8.250 nan 0.000 0.457 209 G N 1.362 110.161 108.800 -0.001 0.000 2.742 209 G HA2 -0.134 3.845 3.960 0.031 0.000 0.686 209 G HA3 -0.134 3.845 3.960 0.031 0.000 0.686 209 G C -1.586 173.313 174.900 -0.001 0.000 1.220 209 G CA -1.136 43.963 45.100 -0.003 0.000 0.783 209 G HN 0.161 nan 8.290 nan 0.000 0.646 210 D N 0.348 120.743 120.400 -0.008 0.000 2.177 210 D HA 0.659 5.318 4.640 0.031 0.000 0.247 210 D C 0.624 176.921 176.300 -0.006 0.000 1.063 210 D CA 0.098 54.090 54.000 -0.014 0.000 0.867 210 D CB 1.506 42.285 40.800 -0.034 0.000 1.168 210 D HN 0.493 nan 8.370 nan 0.000 0.445 211 I N 1.196 121.770 120.570 0.007 0.000 2.465 211 I HA 0.192 4.381 4.170 0.031 0.000 0.291 211 I C 0.042 176.178 176.117 0.032 0.000 1.014 211 I CA -0.583 60.731 61.300 0.023 0.000 1.093 211 I CB 2.097 40.123 38.000 0.044 0.000 1.267 211 I HN 0.026 nan 8.210 nan 0.000 0.431 212 T N 5.567 120.135 114.554 0.025 0.000 2.767 212 T HA 0.396 4.765 4.350 0.031 0.000 0.288 212 T C -0.194 174.553 174.700 0.079 0.000 0.963 212 T CA -0.354 61.767 62.100 0.035 0.000 1.019 212 T CB 1.316 70.190 68.868 0.009 0.000 0.923 212 T HN 0.187 nan 8.240 nan 0.000 0.468 213 V N 4.783 124.795 119.914 0.164 0.000 2.357 213 V HA 0.380 4.518 4.120 0.031 0.000 0.284 213 V C 0.134 176.323 176.094 0.159 0.000 1.018 213 V CA -0.701 61.694 62.300 0.158 0.000 0.841 213 V CB 1.376 33.338 31.823 0.231 0.000 0.991 213 V HN 1.020 nan 8.190 nan 0.000 0.437 214 D N 2.824 123.277 120.400 0.089 0.000 2.594 214 D HA 0.376 5.034 4.640 0.031 0.000 0.256 214 D C -0.065 176.273 176.300 0.062 0.000 1.393 214 D CA 0.080 54.130 54.000 0.083 0.000 0.797 214 D CB 0.933 41.771 40.800 0.064 0.000 1.110 214 D HN 0.539 nan 8.370 nan 0.000 0.495 215 A N 0.142 122.989 122.820 0.044 0.000 2.374 215 A HA 0.475 4.813 4.320 0.031 0.000 0.305 215 A C -0.774 176.814 177.584 0.006 0.000 1.053 215 A CA -0.751 51.310 52.037 0.039 0.000 0.726 215 A CB 1.169 20.195 19.000 0.044 0.000 1.229 215 A HN -0.018 nan 8.150 nan 0.000 0.431 216 D N 2.458 122.856 120.400 -0.005 0.000 2.402 216 D HA 0.044 4.702 4.640 0.031 0.000 0.268 216 D C 1.039 177.349 176.300 0.017 0.000 1.294 216 D CA 0.621 54.599 54.000 -0.036 0.000 0.945 216 D CB 0.725 41.441 40.800 -0.140 0.000 1.112 216 D HN 0.737 nan 8.370 nan 0.000 0.517 217 E N 1.754 121.956 120.200 0.004 0.000 2.479 217 E HA -0.127 4.242 4.350 0.031 0.000 0.193 217 E C 1.069 177.740 176.600 0.119 0.000 1.049 217 E CA -0.062 56.359 56.400 0.035 0.000 0.870 217 E CB 0.006 29.692 29.700 -0.023 0.000 0.944 217 E HN 0.423 nan 8.360 nan 0.000 0.492 218 Y N 1.825 122.114 120.300 -0.018 0.000 2.519 218 Y HA 0.228 4.796 4.550 0.030 0.000 0.287 218 Y C 0.556 176.469 175.900 0.023 0.000 1.128 218 Y CA -0.769 57.333 58.100 0.003 0.000 1.282 218 Y CB 0.220 38.675 38.460 -0.007 0.000 1.027 218 Y HN -0.103 nan 8.280 nan 0.000 0.551 219 I N 3.177 123.742 120.570 -0.007 0.000 2.683 219 I HA -0.059 4.130 4.170 0.031 0.000 0.286 219 I C 0.163 176.252 176.117 -0.046 0.000 1.175 219 I CA 0.566 61.823 61.300 -0.072 0.000 1.429 219 I CB 0.309 38.293 38.000 -0.028 0.000 1.371 219 I HN -0.009 nan 8.210 nan 0.000 0.569 220 R N 5.190 125.611 120.500 -0.131 0.000 2.312 220 R HA 0.434 4.792 4.340 0.031 0.000 0.311 220 R C -0.905 175.374 176.300 -0.036 0.000 1.004 220 R CA -0.992 55.087 56.100 -0.034 0.000 0.902 220 R CB 0.899 31.146 30.300 -0.089 0.000 1.073 220 R HN 0.484 nan 8.270 nan 0.000 0.457 221 H N 0.145 119.185 119.070 -0.050 0.000 2.502 221 H HA 0.214 4.788 4.556 0.030 0.000 0.327 221 H C 1.083 176.392 175.328 -0.032 0.000 1.099 221 H CA 0.535 56.563 56.048 -0.032 0.000 1.323 221 H CB 1.383 31.132 29.762 -0.022 0.000 1.450 221 H HN 0.954 nan 8.280 nan 0.000 0.502 222 G N 1.996 110.817 108.800 0.035 0.000 2.356 222 G HA2 -0.193 3.785 3.960 0.031 0.000 0.296 222 G HA3 -0.193 3.785 3.960 0.031 0.000 0.296 222 G C 0.376 175.273 174.900 -0.006 0.000 1.022 222 G CA 0.136 45.241 45.100 0.009 0.000 0.961 222 G HN 0.920 nan 8.290 nan 0.000 0.510 223 A N 0.451 123.255 122.820 -0.027 0.000 2.524 223 A HA 0.614 4.953 4.320 0.031 0.000 0.250 223 A C 1.086 178.656 177.584 -0.022 0.000 1.078 223 A CA 1.129 53.148 52.037 -0.030 0.000 0.761 223 A CB 0.186 19.154 19.000 -0.053 0.000 1.012 223 A HN 1.886 nan 8.150 nan 0.000 0.500 224 T N 0.877 115.423 114.554 -0.013 0.000 2.929 224 T HA 0.430 4.798 4.350 0.031 0.000 0.284 224 T C 0.943 175.640 174.700 -0.004 0.000 1.014 224 T CA -0.633 61.462 62.100 -0.008 0.000 1.051 224 T CB 1.030 69.896 68.868 -0.003 0.000 1.028 224 T HN 0.479 nan 8.240 nan 0.000 0.485 225 L N 1.204 122.427 121.223 -0.001 0.000 2.046 225 L HA -0.017 4.342 4.340 0.031 0.000 0.208 225 L C 2.035 178.910 176.870 0.009 0.000 1.077 225 L CA 1.949 56.793 54.840 0.006 0.000 0.747 225 L CB -0.949 41.115 42.059 0.008 0.000 0.896 225 L HN 0.768 nan 8.230 nan 0.000 0.432 226 D N -0.907 119.497 120.400 0.006 0.000 2.104 226 D HA -0.193 4.465 4.640 0.031 0.000 0.194 226 D C 2.302 178.606 176.300 0.006 0.000 0.994 226 D CA 1.794 55.798 54.000 0.006 0.000 0.830 226 D CB -0.247 40.556 40.800 0.005 0.000 0.959 226 D HN 0.544 nan 8.370 nan 0.000 0.452 227 S N -0.087 115.616 115.700 0.004 0.000 2.442 227 S HA -0.149 4.340 4.470 0.031 0.000 0.236 227 S C 1.895 176.499 174.600 0.007 0.000 1.007 227 S CA 0.710 58.912 58.200 0.004 0.000 0.965 227 S CB -0.090 63.111 63.200 0.001 0.000 0.773 227 S HN 0.016 nan 8.310 nan 0.000 0.504 228 M N 1.981 121.587 119.600 0.010 0.000 2.236 228 M HA 0.395 4.894 4.480 0.031 0.000 0.266 228 M C 2.152 178.465 176.300 0.022 0.000 1.070 228 M CA 1.136 56.447 55.300 0.019 0.000 1.137 228 M CB -0.853 31.761 32.600 0.023 0.000 1.378 228 M HN 0.428 nan 8.290 nan 0.000 0.426 229 A N -0.993 121.838 122.820 0.019 0.000 2.066 229 A HA -0.074 4.264 4.320 0.031 0.000 0.218 229 A C 2.027 179.619 177.584 0.014 0.000 1.157 229 A CA 1.168 53.216 52.037 0.018 0.000 0.670 229 A CB -0.503 18.507 19.000 0.017 0.000 0.804 229 A HN 0.497 nan 8.150 nan 0.000 0.453 230 K N -0.559 119.847 120.400 0.010 0.000 2.444 230 K HA 0.285 4.624 4.320 0.031 0.000 0.193 230 K C -0.165 176.438 176.600 0.005 0.000 1.024 230 K CA -0.242 56.049 56.287 0.007 0.000 1.077 230 K CB -0.045 32.458 32.500 0.005 0.000 0.833 230 K HN 0.414 nan 8.250 nan 0.000 0.517 231 L N 1.372 122.600 121.223 0.008 0.000 2.452 231 L HA 0.148 4.506 4.340 0.031 0.000 0.267 231 L C 0.282 177.151 176.870 -0.002 0.000 1.188 231 L CA -0.286 54.557 54.840 0.004 0.000 0.821 231 L CB 0.612 42.678 42.059 0.010 0.000 1.102 231 L HN -0.013 nan 8.230 nan 0.000 0.470 232 R N 1.573 122.064 120.500 -0.014 0.000 2.536 232 R HA 0.377 4.736 4.340 0.031 0.000 0.279 232 R C -2.398 173.880 176.300 -0.037 0.000 1.001 232 R CA -1.590 54.497 56.100 -0.022 0.000 1.027 232 R CB 0.247 30.530 30.300 -0.028 0.000 1.096 232 R HN 0.321 nan 8.270 nan 0.000 0.502 233 P HA 0.045 nan 4.420 nan 0.000 0.271 233 P C -0.442 176.782 177.300 -0.127 0.000 1.226 233 P CA 0.136 63.213 63.100 -0.037 0.000 0.765 233 P CB 1.148 32.847 31.700 -0.002 0.000 0.835 234 A N 2.390 125.057 122.820 -0.254 0.000 2.016 234 A HA -0.010 4.329 4.320 0.031 0.000 0.217 234 A C 1.063 178.113 177.584 -0.891 0.000 1.162 234 A CA 1.197 52.855 52.037 -0.631 0.000 0.662 234 A CB -0.854 17.596 19.000 -0.917 0.000 0.812 234 A HN 0.489 nan 8.150 nan 0.000 0.450 235 F N -1.099 118.804 119.950 -0.078 0.000 2.577 235 F HA 0.237 4.782 4.527 0.031 0.000 0.276 235 F C 0.414 176.166 175.800 -0.080 0.000 1.032 235 F CA -0.335 57.603 58.000 -0.103 0.000 1.297 235 F CB 0.435 39.344 39.000 -0.152 0.000 1.061 235 F HN 0.066 nan 8.300 nan 0.000 0.680 236 D N 0.791 121.243 120.400 0.086 0.000 2.427 236 D HA 0.164 4.823 4.640 0.031 0.000 0.226 236 D C 0.863 177.161 176.300 -0.002 0.000 1.076 236 D CA -0.101 53.914 54.000 0.025 0.000 0.849 236 D CB 1.414 42.217 40.800 0.006 0.000 1.052 236 D HN -0.233 nan 8.370 nan 0.000 0.515 237 K N 1.981 122.374 120.400 -0.012 0.000 2.259 237 K HA -0.210 4.128 4.320 0.031 0.000 0.206 237 K C 0.990 177.583 176.600 -0.012 0.000 1.044 237 K CA 1.396 57.672 56.287 -0.018 0.000 0.931 237 K CB -0.035 32.456 32.500 -0.015 0.000 0.726 237 K HN 0.714 nan 8.250 nan 0.000 0.467 238 E N -1.650 118.546 120.200 -0.006 0.000 3.157 238 E HA 0.244 4.613 4.350 0.031 0.000 0.203 238 E C 0.669 177.268 176.600 -0.002 0.000 0.982 238 E CA -0.271 56.127 56.400 -0.004 0.000 1.217 238 E CB 0.380 30.079 29.700 -0.003 0.000 1.123 238 E HN 0.106 nan 8.360 nan 0.000 0.457 239 G N 0.361 109.163 108.800 0.002 0.000 2.928 239 G HA2 0.136 4.115 3.960 0.031 0.000 0.163 239 G HA3 0.136 4.115 3.960 0.031 0.000 0.163 239 G C 0.508 175.417 174.900 0.014 0.000 1.573 239 G CA 0.528 45.631 45.100 0.006 0.000 1.084 239 G HN 0.148 nan 8.290 nan 0.000 0.569 240 T N -1.522 113.047 114.554 0.026 0.000 3.092 240 T HA 0.221 4.589 4.350 0.031 0.000 0.273 240 T C 0.094 174.832 174.700 0.062 0.000 0.898 240 T CA -0.180 61.941 62.100 0.034 0.000 0.868 240 T CB 0.269 69.148 68.868 0.019 0.000 1.228 240 T HN 0.157 nan 8.240 nan 0.000 0.555 241 V N 3.848 123.820 119.914 0.097 0.000 2.498 241 V HA 0.571 4.710 4.120 0.031 0.000 0.279 241 V C 0.756 176.973 176.094 0.204 0.000 1.048 241 V CA -0.228 62.180 62.300 0.181 0.000 0.967 241 V CB 1.072 33.029 31.823 0.223 0.000 0.988 241 V HN 0.591 nan 8.190 nan 0.000 0.473 242 T N 1.483 116.151 114.554 0.189 0.000 2.773 242 T HA 0.685 5.054 4.350 0.031 0.000 0.278 242 T C 1.052 175.842 174.700 0.150 0.000 1.011 242 T CA -0.050 62.112 62.100 0.104 0.000 1.014 242 T CB 1.831 70.736 68.868 0.061 0.000 1.293 242 T HN 0.599 nan 8.240 nan 0.000 0.554 243 A N -0.043 122.819 122.820 0.069 0.000 1.969 243 A HA 0.261 4.599 4.320 0.031 0.000 0.218 243 A C 2.268 179.913 177.584 0.103 0.000 1.169 243 A CA 1.724 53.815 52.037 0.089 0.000 0.635 243 A CB -1.560 17.459 19.000 0.032 0.000 0.810 243 A HN 1.089 nan 8.150 nan 0.000 0.445 244 G N 0.659 109.506 108.800 0.079 0.000 2.430 244 G HA2 -0.180 3.799 3.960 0.031 0.000 0.216 244 G HA3 -0.180 3.799 3.960 0.031 0.000 0.216 244 G C 1.144 176.096 174.900 0.086 0.000 1.146 244 G CA 1.090 46.228 45.100 0.064 0.000 0.793 244 G HN 0.744 nan 8.290 nan 0.000 0.537 245 N N 0.395 119.167 118.700 0.119 0.000 2.270 245 N HA 0.417 5.176 4.740 0.031 0.000 0.198 245 N C 0.441 176.055 175.510 0.174 0.000 1.117 245 N CA 0.312 53.451 53.050 0.149 0.000 0.845 245 N CB 0.265 38.838 38.487 0.143 0.000 0.980 245 N HN 0.286 nan 8.380 nan 0.000 0.486 246 A N -0.662 122.255 122.820 0.163 0.000 2.288 246 A HA 0.689 5.028 4.320 0.031 0.000 0.328 246 A C 0.266 177.821 177.584 -0.048 0.000 1.123 246 A CA -0.632 51.439 52.037 0.056 0.000 0.861 246 A CB 0.892 19.988 19.000 0.161 0.000 1.272 246 A HN 0.213 nan 8.150 nan 0.000 0.490 247 S N -1.478 114.068 115.700 -0.258 0.000 2.640 247 S HA 0.591 5.080 4.470 0.031 0.000 0.262 247 S C 0.680 175.272 174.600 -0.014 0.000 1.232 247 S CA 0.236 58.375 58.200 -0.101 0.000 0.988 247 S CB 0.544 63.590 63.200 -0.255 0.000 1.034 247 S HN 1.312 nan 8.310 nan 0.000 0.569 248 G N -0.485 108.308 108.800 -0.012 0.000 3.107 248 G HA2 0.600 4.579 3.960 0.031 0.000 0.232 248 G HA3 0.600 4.579 3.960 0.031 0.000 0.232 248 G C -1.494 173.285 174.900 -0.202 0.000 1.339 248 G CA -0.888 44.134 45.100 -0.130 0.000 1.033 248 G HN 0.681 nan 8.290 nan 0.000 0.567 249 L N 0.910 121.947 121.223 -0.310 0.000 2.257 249 L HA 0.466 4.825 4.340 0.031 0.000 0.290 249 L C -0.377 176.333 176.870 -0.267 0.000 1.044 249 L CA -0.445 54.161 54.840 -0.390 0.000 0.810 249 L CB 0.890 42.388 42.059 -0.935 0.000 1.193 249 L HN 0.424 nan 8.230 nan 0.000 0.425 250 N N 1.205 119.807 118.700 -0.164 0.000 2.647 250 N HA 0.529 5.288 4.740 0.031 0.000 0.266 250 N C -1.797 173.701 175.510 -0.020 0.000 1.373 250 N CA -0.908 52.082 53.050 -0.100 0.000 0.807 250 N CB 2.096 40.477 38.487 -0.178 0.000 1.513 250 N HN 0.413 nan 8.380 nan 0.000 0.505 251 D N -0.293 120.130 120.400 0.037 0.000 2.646 251 D HA 0.735 5.393 4.640 0.031 0.000 0.245 251 D C -0.265 176.107 176.300 0.119 0.000 1.099 251 D CA -0.262 53.790 54.000 0.087 0.000 0.849 251 D CB 1.894 42.822 40.800 0.215 0.000 1.448 251 D HN 0.657 nan 8.370 nan 0.000 0.489 252 G N -0.590 108.206 108.800 -0.007 0.000 2.322 252 G HA2 0.673 4.652 3.960 0.031 0.000 0.295 252 G HA3 0.673 4.652 3.960 0.031 0.000 0.295 252 G C -1.926 172.896 174.900 -0.130 0.000 1.369 252 G CA -0.186 44.886 45.100 -0.047 0.000 0.821 252 G HN 0.634 nan 8.290 nan 0.000 0.536 253 A N -1.413 121.331 122.820 -0.127 0.000 2.594 253 A HA 1.170 5.509 4.320 0.031 0.000 0.291 253 A C -0.417 177.128 177.584 -0.065 0.000 1.105 253 A CA 0.217 52.186 52.037 -0.112 0.000 0.694 253 A CB 1.477 20.386 19.000 -0.152 0.000 1.291 253 A HN 2.679 nan 8.150 nan 0.000 0.410 254 A N -0.753 122.038 122.820 -0.048 0.000 2.594 254 A HA 0.996 5.334 4.320 0.031 0.000 0.296 254 A C -0.594 176.977 177.584 -0.021 0.000 1.056 254 A CA 0.280 52.307 52.037 -0.016 0.000 0.693 254 A CB 0.533 19.530 19.000 -0.005 0.000 1.278 254 A HN 2.773 nan 8.150 nan 0.000 0.408 255 A N -0.241 122.580 122.820 0.003 0.000 2.564 255 A HA 1.070 5.409 4.320 0.031 0.000 0.291 255 A C -0.666 176.925 177.584 0.011 0.000 1.102 255 A CA 0.008 52.037 52.037 -0.013 0.000 0.660 255 A CB 0.542 19.523 19.000 -0.032 0.000 1.283 255 A HN 2.702 nan 8.150 nan 0.000 0.430 256 A N -0.120 122.692 122.820 -0.013 0.000 2.449 256 A HA 0.723 5.061 4.320 0.031 0.000 0.302 256 A C -1.183 176.388 177.584 -0.021 0.000 1.048 256 A CA -0.356 51.675 52.037 -0.010 0.000 0.708 256 A CB 1.211 20.197 19.000 -0.022 0.000 1.274 256 A HN 1.712 nan 8.150 nan 0.000 0.410 257 L N 3.455 124.671 121.223 -0.011 0.000 2.275 257 L HA 0.590 4.949 4.340 0.031 0.000 0.288 257 L C -1.374 175.485 176.870 -0.018 0.000 1.046 257 L CA -0.803 54.029 54.840 -0.013 0.000 0.805 257 L CB 0.685 42.744 42.059 -0.001 0.000 1.193 257 L HN 0.560 nan 8.230 nan 0.000 0.426 258 L N 6.112 127.322 121.223 -0.022 0.000 2.333 258 L HA 0.683 5.042 4.340 0.031 0.000 0.269 258 L C -0.070 176.793 176.870 -0.011 0.000 1.010 258 L CA -0.546 54.283 54.840 -0.020 0.000 0.818 258 L CB 1.450 43.492 42.059 -0.029 0.000 1.306 258 L HN 0.843 nan 8.230 nan 0.000 0.430 259 M N -0.251 119.345 119.600 -0.007 0.000 2.949 259 M HA 0.545 5.044 4.480 0.031 0.000 0.270 259 M C -0.427 175.874 176.300 0.002 0.000 1.221 259 M CA -0.719 54.581 55.300 -0.001 0.000 0.818 259 M CB 2.075 34.676 32.600 0.001 0.000 1.635 259 M HN 0.458 nan 8.290 nan 0.000 0.492 260 S N -0.461 115.243 115.700 0.006 0.000 2.593 260 S HA 0.161 4.649 4.470 0.031 0.000 0.269 260 S C 0.653 175.258 174.600 0.008 0.000 1.334 260 S CA 0.368 58.573 58.200 0.009 0.000 1.015 260 S CB 1.287 64.494 63.200 0.011 0.000 0.912 260 S HN 0.967 nan 8.310 nan 0.000 0.541 261 E N 1.399 121.605 120.200 0.011 0.000 2.072 261 E HA -0.136 4.233 4.350 0.031 0.000 0.191 261 E C 2.101 178.708 176.600 0.011 0.000 0.985 261 E CA 1.136 57.543 56.400 0.011 0.000 0.801 261 E CB -0.601 29.109 29.700 0.016 0.000 0.750 261 E HN 0.849 nan 8.360 nan 0.000 0.452 262 A N 0.988 123.815 122.820 0.011 0.000 1.930 262 A HA -0.231 4.108 4.320 0.031 0.000 0.217 262 A C 2.033 179.623 177.584 0.009 0.000 1.175 262 A CA 1.769 53.812 52.037 0.011 0.000 0.627 262 A CB -0.585 18.422 19.000 0.011 0.000 0.815 262 A HN 0.447 nan 8.150 nan 0.000 0.443 263 E N 0.193 120.398 120.200 0.009 0.000 2.047 263 E HA -0.020 4.348 4.350 0.031 0.000 0.191 263 E C 2.011 178.615 176.600 0.007 0.000 0.987 263 E CA 1.468 57.873 56.400 0.008 0.000 0.799 263 E CB -0.450 29.255 29.700 0.008 0.000 0.752 263 E HN 0.434 nan 8.360 nan 0.000 0.449 264 A N 0.754 123.578 122.820 0.006 0.000 1.870 264 A HA -0.338 4.001 4.320 0.031 0.000 0.219 264 A C 2.525 180.112 177.584 0.007 0.000 1.224 264 A CA 2.786 54.827 52.037 0.006 0.000 0.650 264 A CB -1.616 17.387 19.000 0.004 0.000 0.836 264 A HN 0.427 nan 8.150 nan 0.000 0.454 265 S N -0.417 115.287 115.700 0.007 0.000 2.365 265 S HA -0.274 4.215 4.470 0.031 0.000 0.225 265 S C 2.148 176.753 174.600 0.008 0.000 1.039 265 S CA 1.871 60.076 58.200 0.008 0.000 1.033 265 S CB -0.440 62.766 63.200 0.009 0.000 0.887 265 S HN 0.629 nan 8.310 nan 0.000 0.447 266 R N 0.269 120.774 120.500 0.008 0.000 2.096 266 R HA 0.057 4.416 4.340 0.031 0.000 0.235 266 R C 2.491 178.795 176.300 0.007 0.000 1.127 266 R CA 1.452 57.557 56.100 0.007 0.000 0.968 266 R CB -0.301 30.004 30.300 0.007 0.000 0.861 266 R HN 0.419 nan 8.270 nan 0.000 0.440 267 R N -0.099 120.406 120.500 0.007 0.000 2.313 267 R HA 0.065 4.423 4.340 0.031 0.000 0.199 267 R C 0.896 177.201 176.300 0.008 0.000 0.958 267 R CA 0.548 56.652 56.100 0.008 0.000 1.047 267 R CB 0.335 30.640 30.300 0.008 0.000 0.955 267 R HN 0.426 nan 8.270 nan 0.000 0.481 268 G N 1.329 110.133 108.800 0.008 0.000 2.147 268 G HA2 -0.282 3.697 3.960 0.031 0.000 0.244 268 G HA3 -0.282 3.697 3.960 0.031 0.000 0.244 268 G C 0.153 175.058 174.900 0.008 0.000 1.005 268 G CA -0.156 44.948 45.100 0.008 0.000 0.713 268 G HN 0.237 nan 8.290 nan 0.000 0.515 269 I N -0.017 120.558 120.570 0.008 0.000 2.612 269 I HA 0.349 4.537 4.170 0.031 0.000 0.295 269 I C 0.481 176.601 176.117 0.005 0.000 1.011 269 I CA -0.585 60.719 61.300 0.007 0.000 1.326 269 I CB 1.409 39.413 38.000 0.006 0.000 1.427 269 I HN -0.030 nan 8.210 nan 0.000 0.537 270 Q N 6.800 126.602 119.800 0.004 0.000 2.425 270 Q HA 0.426 4.785 4.340 0.031 0.000 0.254 270 Q C -2.426 173.568 176.000 -0.010 0.000 1.032 270 Q CA -2.187 53.616 55.803 -0.000 0.000 0.798 270 Q CB 1.036 29.776 28.738 0.003 0.000 1.210 270 Q HN 0.229 nan 8.270 nan 0.000 0.491 271 P HA 0.128 nan 4.420 nan 0.000 0.276 271 P C 0.377 177.647 177.300 -0.050 0.000 1.252 271 P CA -0.595 62.489 63.100 -0.028 0.000 0.802 271 P CB 0.973 32.663 31.700 -0.018 0.000 1.035 272 L N -0.657 120.515 121.223 -0.085 0.000 2.492 272 L HA 0.323 4.681 4.340 0.031 0.000 0.223 272 L C 1.243 178.060 176.870 -0.088 0.000 1.132 272 L CA 1.076 55.834 54.840 -0.137 0.000 0.850 272 L CB -1.541 40.375 42.059 -0.239 0.000 0.966 272 L HN 0.774 nan 8.230 nan 0.000 0.454 273 G N -0.758 108.015 108.800 -0.044 0.000 2.339 273 G HA2 0.206 4.185 3.960 0.031 0.000 0.302 273 G HA3 0.206 4.185 3.960 0.031 0.000 0.302 273 G C -1.274 173.632 174.900 0.010 0.000 1.425 273 G CA -0.970 44.126 45.100 -0.006 0.000 0.899 273 G HN 0.026 nan 8.290 nan 0.000 0.619 274 R N 0.037 120.561 120.500 0.041 0.000 2.393 274 R HA 0.669 5.028 4.340 0.031 0.000 0.310 274 R C -0.269 176.061 176.300 0.050 0.000 0.968 274 R CA -0.908 55.218 56.100 0.043 0.000 0.867 274 R CB 0.880 31.213 30.300 0.055 0.000 1.124 274 R HN 0.422 nan 8.270 nan 0.000 0.450 275 I N 6.298 126.887 120.570 0.032 0.000 2.406 275 I HA -0.018 4.171 4.170 0.031 0.000 0.293 275 I C 1.428 177.559 176.117 0.022 0.000 1.101 275 I CA -0.149 61.172 61.300 0.034 0.000 1.334 275 I CB 1.510 39.526 38.000 0.026 0.000 1.421 275 I HN 0.624 nan 8.210 nan 0.000 0.513 276 V N 4.771 124.670 119.914 -0.025 0.000 3.052 276 V HA 0.099 4.238 4.120 0.031 0.000 0.254 276 V C 0.706 176.713 176.094 -0.145 0.000 1.100 276 V CA 1.414 63.644 62.300 -0.116 0.000 1.112 276 V CB -0.057 31.657 31.823 -0.181 0.000 0.738 276 V HN 0.873 nan 8.190 nan 0.000 0.469 277 S N -1.078 114.579 115.700 -0.072 0.000 2.688 277 S HA 0.473 4.962 4.470 0.031 0.000 0.269 277 S C -1.273 173.424 174.600 0.163 0.000 1.060 277 S CA -0.391 57.808 58.200 -0.001 0.000 0.844 277 S CB 0.570 63.666 63.200 -0.173 0.000 1.095 277 S HN 1.256 nan 8.310 nan 0.000 0.466 278 W N 0.225 121.488 121.300 -0.061 0.000 3.003 278 W HA 0.891 5.574 4.660 0.038 0.000 0.362 278 W C -1.370 175.138 176.519 -0.019 0.000 1.213 278 W CA -0.925 56.403 57.345 -0.028 0.000 1.157 278 W CB 0.919 30.373 29.460 -0.011 0.000 1.493 278 W HN 1.662 nan 8.180 nan 0.000 0.589 279 A N 0.873 123.480 122.820 -0.355 0.000 2.599 279 A HA 0.605 4.944 4.320 0.031 0.000 0.294 279 A C -1.654 175.875 177.584 -0.092 0.000 1.055 279 A CA -0.307 51.400 52.037 -0.550 0.000 0.683 279 A CB 1.404 20.219 19.000 -0.308 0.000 1.278 279 A HN 0.838 nan 8.150 nan 0.000 0.412 280 T N 0.674 115.147 114.554 -0.135 0.000 2.991 280 T HA 0.620 4.988 4.350 0.031 0.000 0.303 280 T C -1.565 173.146 174.700 0.018 0.000 1.015 280 T CA -0.231 61.919 62.100 0.083 0.000 1.007 280 T CB 0.841 69.869 68.868 0.267 0.000 1.034 280 T HN 1.365 nan 8.240 nan 0.000 0.446 281 V N 3.431 123.363 119.914 0.030 0.000 2.789 281 V HA 0.860 4.999 4.120 0.031 0.000 0.311 281 V C 0.865 176.980 176.094 0.035 0.000 1.073 281 V CA -0.927 61.382 62.300 0.015 0.000 0.921 281 V CB 2.081 33.902 31.823 -0.004 0.000 1.009 281 V HN 1.033 nan 8.190 nan 0.000 0.426 282 G N 1.342 110.159 108.800 0.027 0.000 2.451 282 G HA2 0.723 4.702 3.960 0.031 0.000 0.303 282 G HA3 0.723 4.702 3.960 0.031 0.000 0.303 282 G C -0.511 174.407 174.900 0.029 0.000 1.166 282 G CA -0.198 44.922 45.100 0.033 0.000 0.884 282 G HN 1.186 nan 8.290 nan 0.000 0.514 283 V N -1.645 118.292 119.914 0.038 0.000 3.156 283 V HA 0.611 4.749 4.120 0.031 0.000 0.310 283 V C -0.652 175.467 176.094 0.042 0.000 1.234 283 V CA -1.299 61.024 62.300 0.039 0.000 1.065 283 V CB 1.800 33.653 31.823 0.050 0.000 1.088 283 V HN 0.588 nan 8.190 nan 0.000 0.451 284 D N 1.464 121.891 120.400 0.045 0.000 2.401 284 D HA 0.276 4.935 4.640 0.031 0.000 0.254 284 D C -1.606 174.752 176.300 0.096 0.000 1.192 284 D CA -1.488 52.546 54.000 0.056 0.000 0.885 284 D CB 1.781 42.609 40.800 0.047 0.000 1.147 284 D HN 0.337 nan 8.370 nan 0.000 0.478 285 P HA -0.217 nan 4.420 nan 0.000 0.218 285 P C 1.046 178.474 177.300 0.213 0.000 1.154 285 P CA 1.677 64.922 63.100 0.242 0.000 0.872 285 P CB 0.190 32.156 31.700 0.442 0.000 0.790 286 K N -0.669 119.816 120.400 0.141 0.000 2.211 286 K HA -0.079 4.260 4.320 0.031 0.000 0.204 286 K C 1.042 177.666 176.600 0.040 0.000 1.047 286 K CA 1.545 57.856 56.287 0.041 0.000 0.935 286 K CB -0.316 32.105 32.500 -0.131 0.000 0.728 286 K HN 0.193 nan 8.250 nan 0.000 0.452 287 V N -1.015 118.926 119.914 0.045 0.000 2.778 287 V HA 0.128 4.266 4.120 0.031 0.000 0.356 287 V C 0.902 177.024 176.094 0.047 0.000 1.283 287 V CA -0.511 61.809 62.300 0.033 0.000 1.247 287 V CB 0.060 31.918 31.823 0.058 0.000 1.408 287 V HN 0.134 nan 8.190 nan 0.000 0.620 288 M N 0.580 120.217 119.600 0.062 0.000 2.346 288 M HA 0.159 4.657 4.480 0.031 0.000 0.263 288 M C 1.693 178.028 176.300 0.058 0.000 1.064 288 M CA 2.468 57.814 55.300 0.077 0.000 1.083 288 M CB -1.305 31.357 32.600 0.104 0.000 1.399 288 M HN 0.293 nan 8.290 nan 0.000 0.435 289 G N 0.057 108.874 108.800 0.028 0.000 2.509 289 G HA2 -0.113 3.866 3.960 0.031 0.000 0.218 289 G HA3 -0.113 3.866 3.960 0.031 0.000 0.218 289 G C 1.512 176.401 174.900 -0.018 0.000 1.124 289 G CA 1.002 46.109 45.100 0.011 0.000 0.776 289 G HN 0.697 nan 8.290 nan 0.000 0.547 290 T N -1.984 112.568 114.554 -0.004 0.000 3.148 290 T HA 0.225 4.594 4.350 0.031 0.000 0.253 290 T C 2.323 177.036 174.700 0.022 0.000 1.134 290 T CA 0.952 63.049 62.100 -0.006 0.000 1.051 290 T CB 0.170 69.076 68.868 0.064 0.000 0.959 290 T HN 0.154 nan 8.240 nan 0.000 0.525 291 G N 3.019 111.843 108.800 0.039 0.000 2.606 291 G HA2 -0.221 3.758 3.960 0.031 0.000 0.221 291 G HA3 -0.221 3.758 3.960 0.031 0.000 0.221 291 G C -0.504 174.428 174.900 0.053 0.000 1.152 291 G CA 1.042 46.174 45.100 0.053 0.000 0.765 291 G HN 0.489 nan 8.290 nan 0.000 0.595 292 P HA -0.069 nan 4.420 nan 0.000 0.218 292 P C 1.897 179.228 177.300 0.051 0.000 1.148 292 P CA 0.716 63.863 63.100 0.078 0.000 0.822 292 P CB -0.071 31.695 31.700 0.109 0.000 0.784 293 I N 0.897 121.469 120.570 0.003 0.000 2.053 293 I HA -0.217 3.972 4.170 0.031 0.000 0.236 293 I C -0.293 175.818 176.117 -0.011 0.000 1.038 293 I CA 2.483 63.764 61.300 -0.031 0.000 1.304 293 I CB -2.085 35.907 38.000 -0.013 0.000 1.023 293 I HN 0.068 nan 8.210 nan 0.000 0.395 294 P HA -0.157 nan 4.420 nan 0.000 0.217 294 P C 1.329 178.631 177.300 0.004 0.000 1.150 294 P CA 2.109 65.212 63.100 0.004 0.000 0.832 294 P CB -0.065 31.641 31.700 0.009 0.000 0.787 295 A N 0.384 123.217 122.820 0.022 0.000 1.930 295 A HA -0.116 4.223 4.320 0.031 0.000 0.217 295 A C 2.404 180.016 177.584 0.046 0.000 1.175 295 A CA 2.086 54.141 52.037 0.031 0.000 0.627 295 A CB -1.371 17.670 19.000 0.068 0.000 0.815 295 A HN 0.235 nan 8.150 nan 0.000 0.443 296 S N -0.336 115.408 115.700 0.074 0.000 2.371 296 S HA -0.084 4.405 4.470 0.031 0.000 0.224 296 S C 2.021 176.665 174.600 0.073 0.000 1.029 296 S CA 1.083 59.355 58.200 0.119 0.000 0.978 296 S CB -0.279 63.061 63.200 0.233 0.000 0.833 296 S HN 0.594 nan 8.310 nan 0.000 0.466 297 R N 1.321 121.836 120.500 0.024 0.000 2.073 297 R HA 0.003 4.362 4.340 0.031 0.000 0.234 297 R C 2.374 178.672 176.300 -0.005 0.000 1.134 297 R CA 1.092 57.198 56.100 0.008 0.000 0.952 297 R CB -0.207 30.085 30.300 -0.013 0.000 0.850 297 R HN 0.071 nan 8.270 nan 0.000 0.433 298 K N 1.002 121.386 120.400 -0.027 0.000 2.032 298 K HA -0.085 4.253 4.320 0.031 0.000 0.209 298 K C 1.844 178.389 176.600 -0.093 0.000 1.048 298 K CA 1.945 58.192 56.287 -0.066 0.000 0.927 298 K CB -0.538 31.908 32.500 -0.091 0.000 0.712 298 K HN 0.186 nan 8.250 nan 0.000 0.441 299 A N 0.771 123.546 122.820 -0.074 0.000 1.933 299 A HA -0.100 4.238 4.320 0.031 0.000 0.218 299 A C 2.434 179.960 177.584 -0.096 0.000 1.175 299 A CA 1.375 53.355 52.037 -0.093 0.000 0.628 299 A CB -0.515 18.471 19.000 -0.023 0.000 0.814 299 A HN 0.306 nan 8.150 nan 0.000 0.444 300 L N -1.019 120.196 121.223 -0.013 0.000 2.056 300 L HA -0.175 4.184 4.340 0.031 0.000 0.207 300 L C 2.652 179.515 176.870 -0.012 0.000 1.078 300 L CA 1.715 56.576 54.840 0.035 0.000 0.749 300 L CB -0.471 41.678 42.059 0.150 0.000 0.901 300 L HN 0.627 nan 8.230 nan 0.000 0.433 301 E N 0.645 120.833 120.200 -0.020 0.000 2.038 301 E HA -0.270 4.099 4.350 0.031 0.000 0.195 301 E C 2.285 178.838 176.600 -0.079 0.000 1.000 301 E CA 1.445 57.826 56.400 -0.032 0.000 0.803 301 E CB 0.051 29.727 29.700 -0.039 0.000 0.750 301 E HN 0.317 nan 8.360 nan 0.000 0.448 302 R N -0.428 119.998 120.500 -0.124 0.000 2.189 302 R HA -0.045 4.314 4.340 0.031 0.000 0.223 302 R C 2.093 178.270 176.300 -0.205 0.000 1.092 302 R CA 0.944 56.950 56.100 -0.156 0.000 0.989 302 R CB -0.060 30.123 30.300 -0.195 0.000 0.876 302 R HN 0.189 nan 8.270 nan 0.000 0.457 303 A N -0.370 122.266 122.820 -0.306 0.000 2.081 303 A HA 0.236 4.574 4.320 0.031 0.000 0.214 303 A C 1.374 178.715 177.584 -0.405 0.000 1.158 303 A CA 0.767 52.476 52.037 -0.547 0.000 0.724 303 A CB 0.169 18.451 19.000 -1.197 0.000 0.826 303 A HN 0.380 nan 8.150 nan 0.000 0.463 304 G N -2.760 105.949 108.800 -0.152 0.000 2.140 304 G HA2 -0.189 3.790 3.960 0.031 0.000 0.211 304 G HA3 -0.189 3.790 3.960 0.031 0.000 0.211 304 G C -0.446 174.628 174.900 0.290 0.000 1.013 304 G CA 0.053 45.186 45.100 0.056 0.000 0.705 304 G HN 0.316 nan 8.290 nan 0.000 0.508 305 W N 0.324 121.640 121.300 0.026 0.000 2.706 305 W HA 0.724 5.401 4.660 0.028 0.000 0.346 305 W C 0.464 177.006 176.519 0.038 0.000 1.071 305 W CA -1.764 55.602 57.345 0.035 0.000 1.206 305 W CB 1.154 30.642 29.460 0.046 0.000 1.413 305 W HN 0.010 nan 8.180 nan 0.000 0.542 306 K N 1.816 122.366 120.400 0.249 0.000 2.098 306 K HA 0.309 4.647 4.320 0.031 0.000 0.261 306 K C 1.351 178.053 176.600 0.171 0.000 0.987 306 K CA -0.624 55.756 56.287 0.156 0.000 0.916 306 K CB 1.423 33.979 32.500 0.093 0.000 1.039 306 K HN 0.338 nan 8.250 nan 0.000 0.455 307 I N 1.134 121.795 120.570 0.151 0.000 2.185 307 I HA -0.285 3.903 4.170 0.031 0.000 0.246 307 I C 2.022 178.246 176.117 0.177 0.000 1.088 307 I CA 1.747 63.162 61.300 0.191 0.000 1.347 307 I CB -0.381 37.696 38.000 0.128 0.000 1.041 307 I HN 0.900 nan 8.210 nan 0.000 0.415 308 G N -0.183 108.682 108.800 0.110 0.000 2.559 308 G HA2 -0.171 3.807 3.960 0.031 0.000 0.216 308 G HA3 -0.171 3.807 3.960 0.031 0.000 0.216 308 G C 1.112 176.023 174.900 0.019 0.000 1.126 308 G CA 0.480 45.622 45.100 0.070 0.000 0.778 308 G HN 0.319 nan 8.290 nan 0.000 0.543 309 D N 0.179 120.573 120.400 -0.010 0.000 2.289 309 D HA 0.052 4.711 4.640 0.031 0.000 0.207 309 D C 1.351 177.540 176.300 -0.186 0.000 0.966 309 D CA -0.027 53.890 54.000 -0.138 0.000 0.868 309 D CB 0.148 40.792 40.800 -0.261 0.000 0.943 309 D HN 0.242 nan 8.370 nan 0.000 0.514 310 L N 1.546 122.732 121.223 -0.061 0.000 2.485 310 L HA 0.011 4.370 4.340 0.031 0.000 0.275 310 L C 1.200 178.028 176.870 -0.070 0.000 1.207 310 L CA 0.135 54.940 54.840 -0.058 0.000 0.855 310 L CB 0.690 42.791 42.059 0.072 0.000 1.114 310 L HN -0.160 nan 8.230 nan 0.000 0.485 311 D N 1.985 122.329 120.400 -0.093 0.000 2.388 311 D HA 0.214 4.872 4.640 0.031 0.000 0.208 311 D C -0.158 176.100 176.300 -0.069 0.000 1.035 311 D CA 0.563 54.517 54.000 -0.076 0.000 0.875 311 D CB 1.064 41.814 40.800 -0.085 0.000 0.984 311 D HN 0.150 nan 8.370 nan 0.000 0.508 312 L N 0.540 121.718 121.223 -0.076 0.000 2.549 312 L HA 0.322 4.681 4.340 0.031 0.000 0.259 312 L C -1.792 174.995 176.870 -0.139 0.000 0.934 312 L CA -0.642 54.141 54.840 -0.096 0.000 0.865 312 L CB 2.469 44.493 42.059 -0.059 0.000 1.352 312 L HN -0.344 nan 8.230 nan 0.000 0.410 313 V N 3.085 122.860 119.914 -0.232 0.000 2.656 313 V HA 0.607 4.746 4.120 0.031 0.000 0.307 313 V C -0.813 175.140 176.094 -0.235 0.000 1.051 313 V CA -0.697 61.398 62.300 -0.342 0.000 0.893 313 V CB 2.021 33.344 31.823 -0.835 0.000 0.999 313 V HN 0.636 nan 8.190 nan 0.000 0.426 314 E N 3.001 123.110 120.200 -0.151 0.000 2.092 314 E HA 0.641 5.010 4.350 0.031 0.000 0.271 314 E C -0.518 176.050 176.600 -0.053 0.000 0.919 314 E CA -0.285 56.075 56.400 -0.067 0.000 0.760 314 E CB 1.878 31.579 29.700 0.003 0.000 1.106 314 E HN 0.789 nan 8.360 nan 0.000 0.408 315 A N 4.501 127.309 122.820 -0.019 0.000 2.328 315 A HA 0.279 4.618 4.320 0.031 0.000 0.318 315 A C 0.171 177.809 177.584 0.089 0.000 1.347 315 A CA -0.793 51.289 52.037 0.075 0.000 0.842 315 A CB 0.175 19.280 19.000 0.175 0.000 1.148 315 A HN 0.502 nan 8.150 nan 0.000 0.499 316 N N 1.838 120.582 118.700 0.072 0.000 2.151 316 N HA -0.102 4.657 4.740 0.031 0.000 0.265 316 N C -0.063 175.465 175.510 0.030 0.000 1.254 316 N CA 0.976 54.052 53.050 0.043 0.000 0.823 316 N CB 0.359 38.859 38.487 0.022 0.000 1.061 316 N HN 0.651 nan 8.380 nan 0.000 0.472 317 E N 2.372 122.582 120.200 0.017 0.000 2.069 317 E HA 0.254 4.622 4.350 0.031 0.000 0.254 317 E C 0.558 177.074 176.600 -0.141 0.000 1.088 317 E CA -0.448 55.970 56.400 0.030 0.000 1.017 317 E CB 0.262 30.065 29.700 0.171 0.000 1.226 317 E HN 0.631 nan 8.360 nan 0.000 0.458 318 A N 2.872 125.569 122.820 -0.205 0.000 1.851 318 A HA -0.066 4.272 4.320 0.031 0.000 0.216 318 A C 0.357 177.579 177.584 -0.603 0.000 1.195 318 A CA 1.204 52.989 52.037 -0.420 0.000 0.622 318 A CB -0.018 18.909 19.000 -0.122 0.000 0.831 318 A HN 0.440 nan 8.150 nan 0.000 0.444 319 F N -4.433 115.468 119.950 -0.083 0.000 2.601 319 F HA 0.581 5.128 4.527 0.033 0.000 0.309 319 F C 1.087 176.829 175.800 -0.097 0.000 1.089 319 F CA -0.450 57.516 58.000 -0.057 0.000 0.940 319 F CB 1.677 40.631 39.000 -0.077 0.000 1.273 319 F HN 0.129 nan 8.300 nan 0.000 0.450 320 A N 1.607 124.497 122.820 0.117 0.000 1.917 320 A HA -0.117 4.222 4.320 0.031 0.000 0.219 320 A C 2.243 179.652 177.584 -0.291 0.000 1.182 320 A CA 2.394 54.365 52.037 -0.109 0.000 0.633 320 A CB -1.181 17.854 19.000 0.057 0.000 0.819 320 A HN 0.949 nan 8.150 nan 0.000 0.448 321 A N 0.040 122.791 122.820 -0.115 0.000 1.892 321 A HA -0.258 4.080 4.320 0.031 0.000 0.218 321 A C 2.141 179.579 177.584 -0.243 0.000 1.188 321 A CA 2.438 54.380 52.037 -0.158 0.000 0.631 321 A CB -0.607 18.329 19.000 -0.106 0.000 0.822 321 A HN 0.753 nan 8.150 nan 0.000 0.447 322 Q N -0.281 119.415 119.800 -0.172 0.000 2.187 322 Q HA 0.288 4.647 4.340 0.031 0.000 0.199 322 Q C 1.833 177.672 176.000 -0.269 0.000 0.957 322 Q CA 1.899 57.573 55.803 -0.216 0.000 0.857 322 Q CB -1.096 27.590 28.738 -0.087 0.000 0.929 322 Q HN 0.459 nan 8.270 nan 0.000 0.453 323 A N 0.735 123.388 122.820 -0.279 0.000 1.883 323 A HA -0.196 4.143 4.320 0.031 0.000 0.217 323 A C 2.359 179.696 177.584 -0.410 0.000 1.186 323 A CA 1.643 53.489 52.037 -0.319 0.000 0.624 323 A CB -1.235 17.510 19.000 -0.426 0.000 0.822 323 A HN 0.626 nan 8.150 nan 0.000 0.444 324 C N -0.987 117.957 119.300 -0.594 0.000 2.440 324 C HA 0.136 4.615 4.460 0.031 0.000 0.278 324 C C 3.279 178.038 174.990 -0.385 0.000 1.295 324 C CA 0.452 59.228 59.018 -0.403 0.000 1.738 324 C CB -1.484 26.061 27.740 -0.324 0.000 1.987 324 C HN 0.706 nan 8.230 nan 0.000 0.492 325 A N 0.684 123.143 122.820 -0.602 0.000 1.865 325 A HA -0.130 4.209 4.320 0.031 0.000 0.217 325 A C 2.340 179.355 177.584 -0.949 0.000 1.191 325 A CA 2.266 53.571 52.037 -1.220 0.000 0.623 325 A CB -0.923 17.172 19.000 -1.508 0.000 0.826 325 A HN 0.348 nan 8.150 nan 0.000 0.444 326 V N 0.977 120.576 119.914 -0.525 0.000 2.287 326 V HA -0.290 3.848 4.120 0.031 0.000 0.248 326 V C 2.343 178.298 176.094 -0.232 0.000 1.053 326 V CA 2.322 64.448 62.300 -0.289 0.000 1.027 326 V CB -0.997 30.773 31.823 -0.088 0.000 0.646 326 V HN 0.576 nan 8.190 nan 0.000 0.447 327 N N 0.128 118.778 118.700 -0.084 0.000 2.120 327 N HA -0.145 4.614 4.740 0.031 0.000 0.188 327 N C 1.803 177.255 175.510 -0.096 0.000 1.024 327 N CA 1.272 54.349 53.050 0.045 0.000 0.852 327 N CB -0.315 38.307 38.487 0.226 0.000 1.003 327 N HN 0.505 nan 8.380 nan 0.000 0.424 328 K N 0.615 120.947 120.400 -0.114 0.000 2.026 328 K HA -0.098 4.241 4.320 0.031 0.000 0.208 328 K C 1.673 178.300 176.600 0.046 0.000 1.048 328 K CA 1.110 57.399 56.287 0.004 0.000 0.929 328 K CB -0.075 32.518 32.500 0.155 0.000 0.713 328 K HN 0.208 nan 8.250 nan 0.000 0.439 329 D N 0.793 121.199 120.400 0.010 0.000 2.084 329 D HA -0.116 4.542 4.640 0.031 0.000 0.196 329 D C 1.941 178.174 176.300 -0.111 0.000 0.985 329 D CA 1.091 55.152 54.000 0.100 0.000 0.826 329 D CB 0.121 41.017 40.800 0.161 0.000 0.978 329 D HN 0.079 nan 8.370 nan 0.000 0.456 330 L N 0.034 121.047 121.223 -0.351 0.000 2.046 330 L HA -0.062 4.297 4.340 0.031 0.000 0.208 330 L C 2.008 178.615 176.870 -0.438 0.000 1.077 330 L CA 1.205 55.693 54.840 -0.587 0.000 0.747 330 L CB -0.559 40.713 42.059 -1.311 0.000 0.896 330 L HN 0.313 nan 8.230 nan 0.000 0.432 331 G N -1.012 107.587 108.800 -0.335 0.000 2.148 331 G HA2 -0.255 3.724 3.960 0.031 0.000 0.254 331 G HA3 -0.255 3.724 3.960 0.031 0.000 0.254 331 G C -0.093 174.819 174.900 0.020 0.000 0.981 331 G CA 0.152 45.191 45.100 -0.102 0.000 0.670 331 G HN 0.368 nan 8.290 nan 0.000 0.528 332 W N 0.568 121.894 121.300 0.044 0.000 2.112 332 W HA 0.597 5.277 4.660 0.033 0.000 0.349 332 W C 0.196 176.738 176.519 0.038 0.000 1.289 332 W CA -2.060 55.309 57.345 0.040 0.000 1.256 332 W CB 0.249 29.735 29.460 0.044 0.000 1.148 332 W HN 0.090 nan 8.180 nan 0.000 0.590 333 D N 3.269 123.858 120.400 0.314 0.000 2.401 333 D HA 0.033 4.692 4.640 0.031 0.000 0.254 333 D C -0.999 175.396 176.300 0.158 0.000 1.192 333 D CA -1.874 52.235 54.000 0.181 0.000 0.885 333 D CB 1.186 42.046 40.800 0.101 0.000 1.147 333 D HN 0.104 nan 8.370 nan 0.000 0.478 334 P HA -0.150 nan 4.420 nan 0.000 0.221 334 P C 1.116 178.443 177.300 0.046 0.000 1.145 334 P CA 0.850 64.030 63.100 0.133 0.000 0.795 334 P CB 0.018 31.804 31.700 0.143 0.000 0.775 335 S N -0.047 115.671 115.700 0.029 0.000 2.522 335 S HA -0.051 4.438 4.470 0.031 0.000 0.227 335 S C 1.649 176.230 174.600 -0.032 0.000 0.986 335 S CA 0.292 58.490 58.200 -0.004 0.000 0.929 335 S CB -1.330 61.869 63.200 -0.001 0.000 0.769 335 S HN 0.369 nan 8.310 nan 0.000 0.529 336 I N -0.996 119.546 120.570 -0.048 0.000 3.914 336 I HA 0.499 4.687 4.170 0.031 0.000 0.333 336 I C -0.830 175.193 176.117 -0.156 0.000 1.449 336 I CA -0.531 60.717 61.300 -0.086 0.000 1.135 336 I CB 0.500 38.454 38.000 -0.077 0.000 1.073 336 I HN -0.025 nan 8.210 nan 0.000 0.401 337 V N 2.623 122.446 119.914 -0.152 0.000 2.409 337 V HA 0.367 4.506 4.120 0.031 0.000 0.291 337 V C -0.190 175.845 176.094 -0.098 0.000 1.020 337 V CA -0.580 61.601 62.300 -0.199 0.000 0.848 337 V CB 0.972 32.658 31.823 -0.228 0.000 0.990 337 V HN 0.546 nan 8.190 nan 0.000 0.430 338 N N 2.917 121.568 118.700 -0.081 0.000 2.714 338 N HA -0.147 4.612 4.740 0.031 0.000 0.253 338 N C 0.747 176.234 175.510 -0.040 0.000 1.024 338 N CA 0.816 53.847 53.050 -0.031 0.000 0.726 338 N CB -0.956 37.522 38.487 -0.014 0.000 0.908 338 N HN 0.457 nan 8.380 nan 0.000 0.542 339 V N -0.414 119.474 119.914 -0.043 0.000 2.913 339 V HA -0.122 4.017 4.120 0.031 0.000 0.260 339 V C 1.352 177.418 176.094 -0.046 0.000 1.098 339 V CA 1.407 63.677 62.300 -0.050 0.000 1.121 339 V CB -0.080 31.712 31.823 -0.052 0.000 0.714 339 V HN 0.475 nan 8.190 nan 0.000 0.487 340 N N 0.408 119.101 118.700 -0.011 0.000 2.238 340 N HA 0.342 5.101 4.740 0.031 0.000 0.222 340 N C 0.562 176.129 175.510 0.096 0.000 1.133 340 N CA 0.911 53.954 53.050 -0.013 0.000 0.854 340 N CB 1.017 39.468 38.487 -0.060 0.000 1.041 340 N HN 0.478 nan 8.380 nan 0.000 0.510 341 G N -1.171 107.656 108.800 0.045 0.000 2.619 341 G HA2 0.183 4.162 3.960 0.031 0.000 0.686 341 G HA3 0.183 4.162 3.960 0.031 0.000 0.686 341 G C -0.274 174.654 174.900 0.047 0.000 1.256 341 G CA -0.605 44.514 45.100 0.032 0.000 0.826 341 G HN 0.423 nan 8.290 nan 0.000 0.619 342 G N -1.518 107.291 108.800 0.016 0.000 3.251 342 G HA2 0.833 4.812 3.960 0.031 0.000 0.248 342 G HA3 0.833 4.812 3.960 0.031 0.000 0.248 342 G C 1.249 176.174 174.900 0.042 0.000 1.320 342 G CA 0.989 46.113 45.100 0.039 0.000 0.982 342 G HN 2.034 nan 8.290 nan 0.000 0.575 343 A N -0.796 122.051 122.820 0.044 0.000 2.070 343 A HA 0.033 4.371 4.320 0.031 0.000 0.220 343 A C 2.263 179.897 177.584 0.082 0.000 1.159 343 A CA 1.299 53.364 52.037 0.047 0.000 0.656 343 A CB -0.582 18.396 19.000 -0.037 0.000 0.800 343 A HN 0.497 nan 8.150 nan 0.000 0.453 344 I N -0.618 119.994 120.570 0.070 0.000 2.286 344 I HA -0.295 3.893 4.170 0.031 0.000 0.248 344 I C 2.844 179.011 176.117 0.083 0.000 1.115 344 I CA 1.232 62.585 61.300 0.087 0.000 1.392 344 I CB -0.204 37.850 38.000 0.090 0.000 1.065 344 I HN 0.381 nan 8.210 nan 0.000 0.418 345 A N 0.560 123.397 122.820 0.028 0.000 1.871 345 A HA 0.052 4.391 4.320 0.031 0.000 0.211 345 A C 2.195 179.812 177.584 0.055 0.000 1.207 345 A CA 0.800 52.812 52.037 -0.043 0.000 0.620 345 A CB -0.557 18.410 19.000 -0.055 0.000 0.860 345 A HN 0.298 nan 8.150 nan 0.000 0.450 346 I N -0.861 119.761 120.570 0.085 0.000 2.617 346 I HA 0.201 4.390 4.170 0.031 0.000 0.256 346 I C 1.300 177.529 176.117 0.188 0.000 1.167 346 I CA 0.944 62.287 61.300 0.072 0.000 1.469 346 I CB -0.311 37.651 38.000 -0.063 0.000 1.098 346 I HN 0.536 nan 8.210 nan 0.000 0.436 347 G N 0.133 109.079 108.800 0.244 0.000 2.479 347 G HA2 -0.148 3.831 3.960 0.031 0.000 0.686 347 G HA3 -0.148 3.831 3.960 0.031 0.000 0.686 347 G C -1.016 173.938 174.900 0.089 0.000 1.295 347 G CA -0.769 44.379 45.100 0.080 0.000 0.922 347 G HN 0.279 nan 8.290 nan 0.000 0.582 348 H N 0.980 119.974 119.070 -0.127 0.000 2.490 348 H HA 0.501 5.076 4.556 0.031 0.000 0.230 348 H C -2.379 172.889 175.328 -0.100 0.000 1.417 348 H CA -1.437 54.550 56.048 -0.102 0.000 1.449 348 H CB 1.346 31.033 29.762 -0.124 0.000 1.649 348 H HN 0.432 nan 8.280 nan 0.000 0.519 349 P HA 0.057 nan 4.420 nan 0.000 0.268 349 P C 1.292 178.373 177.300 -0.366 0.000 1.485 349 P CA 0.037 62.993 63.100 -0.240 0.000 1.102 349 P CB 0.193 31.823 31.700 -0.115 0.000 1.501 350 I N 2.810 123.080 120.570 -0.501 0.000 3.187 350 I HA -0.398 3.791 4.170 0.031 0.000 0.193 350 I C 2.502 178.476 176.117 -0.239 0.000 0.840 350 I CA 2.384 63.416 61.300 -0.447 0.000 1.121 350 I CB -1.719 36.131 38.000 -0.250 0.000 0.859 350 I HN 0.317 nan 8.210 nan 0.000 0.334 351 G N -0.640 108.071 108.800 -0.148 0.000 2.448 351 G HA2 -0.056 3.923 3.960 0.031 0.000 0.219 351 G HA3 -0.056 3.923 3.960 0.031 0.000 0.219 351 G C 1.657 176.502 174.900 -0.091 0.000 1.127 351 G CA 0.859 45.901 45.100 -0.097 0.000 0.766 351 G HN 0.639 nan 8.290 nan 0.000 0.552 352 A N 0.386 123.143 122.820 -0.105 0.000 1.975 352 A HA 0.225 4.563 4.320 0.031 0.000 0.215 352 A C 2.574 180.127 177.584 -0.051 0.000 1.170 352 A CA 1.574 53.564 52.037 -0.078 0.000 0.656 352 A CB -0.409 18.541 19.000 -0.083 0.000 0.821 352 A HN 0.233 nan 8.150 nan 0.000 0.449 353 S N -0.084 115.580 115.700 -0.061 0.000 2.393 353 S HA -0.236 4.253 4.470 0.031 0.000 0.234 353 S C 1.927 176.556 174.600 0.048 0.000 1.064 353 S CA 1.731 59.946 58.200 0.024 0.000 1.088 353 S CB -0.622 62.672 63.200 0.155 0.000 0.939 353 S HN 0.801 nan 8.310 nan 0.000 0.448 354 G N -0.098 108.722 108.800 0.034 0.000 2.572 354 G HA2 0.207 4.186 3.960 0.031 0.000 0.216 354 G HA3 0.207 4.186 3.960 0.031 0.000 0.216 354 G C 1.319 176.234 174.900 0.025 0.000 1.133 354 G CA 0.709 45.834 45.100 0.042 0.000 0.791 354 G HN 0.589 nan 8.290 nan 0.000 0.538 355 A N 0.338 123.161 122.820 0.005 0.000 2.021 355 A HA 0.202 4.540 4.320 0.031 0.000 0.216 355 A C 2.319 179.919 177.584 0.027 0.000 1.163 355 A CA 1.145 53.185 52.037 0.004 0.000 0.676 355 A CB -0.228 18.759 19.000 -0.022 0.000 0.818 355 A HN 0.200 nan 8.150 nan 0.000 0.453 356 R N 1.265 121.780 120.500 0.025 0.000 2.062 356 R HA -0.099 4.259 4.340 0.031 0.000 0.231 356 R C 2.002 178.335 176.300 0.055 0.000 1.136 356 R CA 2.106 58.226 56.100 0.032 0.000 0.948 356 R CB -0.955 29.353 30.300 0.014 0.000 0.845 356 R HN 0.704 nan 8.270 nan 0.000 0.430 357 I N -1.386 119.218 120.570 0.056 0.000 2.614 357 I HA -0.142 4.047 4.170 0.031 0.000 0.258 357 I C 2.246 178.405 176.117 0.070 0.000 1.189 357 I CA 1.052 62.392 61.300 0.066 0.000 1.462 357 I CB -0.280 37.757 38.000 0.062 0.000 1.092 357 I HN 0.073 nan 8.210 nan 0.000 0.442 358 L N 1.271 122.531 121.223 0.061 0.000 2.017 358 L HA -0.200 4.158 4.340 0.031 0.000 0.208 358 L C 2.573 179.489 176.870 0.077 0.000 1.073 358 L CA 1.610 56.482 54.840 0.053 0.000 0.745 358 L CB -0.654 41.425 42.059 0.034 0.000 0.894 358 L HN 0.410 nan 8.230 nan 0.000 0.432 359 N N -0.759 118.010 118.700 0.115 0.000 2.021 359 N HA -0.224 4.535 4.740 0.031 0.000 0.198 359 N C 1.592 177.282 175.510 0.299 0.000 1.041 359 N CA 2.399 55.586 53.050 0.228 0.000 0.862 359 N CB -0.277 38.342 38.487 0.218 0.000 1.048 359 N HN 0.363 nan 8.380 nan 0.000 0.427 360 T N 2.905 117.586 114.554 0.212 0.000 2.665 360 T HA -0.153 4.216 4.350 0.031 0.000 0.268 360 T C 2.014 176.818 174.700 0.174 0.000 1.035 360 T CA 0.716 62.950 62.100 0.223 0.000 1.151 360 T CB -0.412 68.570 68.868 0.191 0.000 0.862 360 T HN 0.208 nan 8.240 nan 0.000 0.438 361 L N 0.421 121.707 121.223 0.106 0.000 1.989 361 L HA -0.125 4.234 4.340 0.031 0.000 0.211 361 L C 2.476 179.369 176.870 0.038 0.000 1.071 361 L CA 1.695 56.570 54.840 0.058 0.000 0.749 361 L CB -0.458 41.623 42.059 0.037 0.000 0.890 361 L HN 0.336 nan 8.230 nan 0.000 0.431 362 L N -1.444 119.781 121.223 0.002 0.000 2.042 362 L HA -0.269 4.089 4.340 0.031 0.000 0.210 362 L C 2.421 179.193 176.870 -0.164 0.000 1.076 362 L CA 1.445 56.209 54.840 -0.127 0.000 0.749 362 L CB -0.539 41.366 42.059 -0.256 0.000 0.893 362 L HN 0.171 nan 8.230 nan 0.000 0.432 363 F N -0.298 119.673 119.950 0.035 0.000 2.416 363 F HA -0.103 4.425 4.527 0.001 0.000 0.296 363 F C 2.547 178.355 175.800 0.014 0.000 1.099 363 F CA 0.812 58.829 58.000 0.029 0.000 1.427 363 F CB -0.116 38.911 39.000 0.046 0.000 1.079 363 F HN 0.026 nan 8.300 nan 0.000 0.536 364 E N 0.375 120.664 120.200 0.149 0.000 2.112 364 E HA -0.126 4.243 4.350 0.031 0.000 0.190 364 E C 2.078 178.696 176.600 0.031 0.000 0.979 364 E CA 1.255 57.696 56.400 0.068 0.000 0.814 364 E CB -0.245 29.483 29.700 0.048 0.000 0.762 364 E HN 0.329 nan 8.360 nan 0.000 0.460 365 M N -0.086 119.523 119.600 0.015 0.000 2.117 365 M HA -0.128 4.371 4.480 0.031 0.000 0.262 365 M C 2.307 178.602 176.300 -0.010 0.000 1.065 365 M CA 1.712 57.008 55.300 -0.008 0.000 1.114 365 M CB -0.204 32.386 32.600 -0.017 0.000 1.361 365 M HN -0.035 nan 8.290 nan 0.000 0.408 366 K N 0.634 121.028 120.400 -0.011 0.000 2.031 366 K HA -0.152 4.186 4.320 0.031 0.000 0.205 366 K C 2.149 178.761 176.600 0.020 0.000 1.049 366 K CA 1.248 57.533 56.287 -0.003 0.000 0.939 366 K CB -0.120 32.370 32.500 -0.017 0.000 0.717 366 K HN 0.123 nan 8.250 nan 0.000 0.438 367 R N 0.920 121.446 120.500 0.043 0.000 2.096 367 R HA -0.156 4.203 4.340 0.031 0.000 0.235 367 R C 2.066 178.372 176.300 0.009 0.000 1.127 367 R CA 2.034 58.154 56.100 0.034 0.000 0.968 367 R CB -0.106 30.218 30.300 0.040 0.000 0.861 367 R HN 0.326 nan 8.270 nan 0.000 0.440 368 R N -1.404 119.097 120.500 0.000 0.000 2.334 368 R HA 0.205 4.564 4.340 0.031 0.000 0.212 368 R C 0.822 177.114 176.300 -0.013 0.000 0.897 368 R CA 0.656 56.750 56.100 -0.011 0.000 1.056 368 R CB 0.247 30.536 30.300 -0.018 0.000 1.046 368 R HN 0.226 nan 8.270 nan 0.000 0.513 369 G N 0.643 109.437 108.800 -0.010 0.000 2.221 369 G HA2 -0.309 3.669 3.960 0.031 0.000 0.265 369 G HA3 -0.309 3.669 3.960 0.031 0.000 0.265 369 G C 0.220 175.106 174.900 -0.024 0.000 1.041 369 G CA 0.113 45.204 45.100 -0.015 0.000 0.807 369 G HN 0.704 nan 8.290 nan 0.000 0.502 370 A N -0.856 121.948 122.820 -0.027 0.000 2.425 370 A HA 0.711 5.050 4.320 0.031 0.000 0.249 370 A C 1.298 178.858 177.584 -0.041 0.000 1.084 370 A CA 0.838 52.852 52.037 -0.039 0.000 0.781 370 A CB 0.325 19.302 19.000 -0.037 0.000 1.019 370 A HN 0.602 nan 8.150 nan 0.000 0.490 371 R N 0.894 121.357 120.500 -0.063 0.000 2.146 371 R HA 0.147 4.506 4.340 0.031 0.000 0.206 371 R C -0.160 176.092 176.300 -0.081 0.000 1.049 371 R CA 0.818 56.879 56.100 -0.066 0.000 1.029 371 R CB 0.072 30.320 30.300 -0.087 0.000 0.949 371 R HN 0.638 nan 8.270 nan 0.000 0.471 372 K N 0.377 120.691 120.400 -0.144 0.000 2.397 372 K HA 0.573 4.912 4.320 0.031 0.000 0.253 372 K C -0.745 175.839 176.600 -0.026 0.000 0.932 372 K CA -0.636 55.553 56.287 -0.163 0.000 0.795 372 K CB 2.431 34.499 32.500 -0.720 0.000 1.159 372 K HN 0.152 nan 8.250 nan 0.000 0.424 373 G N 1.669 110.548 108.800 0.131 0.000 2.680 373 G HA2 0.746 4.725 3.960 0.031 0.000 0.290 373 G HA3 0.746 4.725 3.960 0.031 0.000 0.290 373 G C -1.904 173.113 174.900 0.195 0.000 1.355 373 G CA -0.702 44.463 45.100 0.108 0.000 0.903 373 G HN 0.497 nan 8.290 nan 0.000 0.474 374 L N -0.041 121.249 121.223 0.112 0.000 2.445 374 L HA 0.864 5.222 4.340 0.031 0.000 0.262 374 L C -0.695 176.206 176.870 0.052 0.000 0.974 374 L CA -0.976 53.939 54.840 0.126 0.000 0.822 374 L CB 2.097 44.271 42.059 0.191 0.000 1.339 374 L HN 0.870 nan 8.230 nan 0.000 0.409 375 A N 2.448 125.315 122.820 0.079 0.000 2.355 375 A HA 0.798 5.137 4.320 0.031 0.000 0.317 375 A C -0.760 176.888 177.584 0.107 0.000 1.094 375 A CA -0.417 51.660 52.037 0.068 0.000 0.764 375 A CB 1.909 20.948 19.000 0.065 0.000 1.230 375 A HN 0.654 nan 8.150 nan 0.000 0.448 376 T N 1.590 116.211 114.554 0.112 0.000 2.982 376 T HA 0.644 5.013 4.350 0.031 0.000 0.321 376 T C -1.664 173.110 174.700 0.123 0.000 1.229 376 T CA -0.255 61.930 62.100 0.141 0.000 1.044 376 T CB 0.512 69.499 68.868 0.199 0.000 1.184 376 T HN 0.607 nan 8.240 nan 0.000 0.477 377 L N 2.826 124.119 121.223 0.117 0.000 2.415 377 L HA 0.720 5.078 4.340 0.031 0.000 0.256 377 L C 0.049 176.978 176.870 0.099 0.000 1.010 377 L CA -0.924 53.977 54.840 0.102 0.000 0.826 377 L CB 1.833 43.956 42.059 0.106 0.000 1.405 377 L HN 0.945 nan 8.230 nan 0.000 0.410 378 C N 0.657 120.008 119.300 0.085 0.000 2.401 378 C HA 0.833 5.312 4.460 0.031 0.000 0.365 378 C C -0.081 174.967 174.990 0.098 0.000 1.250 378 C CA -0.804 58.263 59.018 0.082 0.000 2.131 378 C CB -0.576 27.203 27.740 0.066 0.000 2.445 378 C HN 0.595 nan 8.230 nan 0.000 0.550 379 I N 3.556 124.186 120.570 0.100 0.000 2.447 379 I HA 0.472 4.661 4.170 0.031 0.000 0.287 379 I C 1.002 177.184 176.117 0.107 0.000 1.023 379 I CA -0.255 61.108 61.300 0.105 0.000 1.083 379 I CB 1.506 39.566 38.000 0.101 0.000 1.245 379 I HN 1.019 nan 8.210 nan 0.000 0.434 380 G N 2.976 111.840 108.800 0.107 0.000 2.491 380 G HA2 0.407 4.386 3.960 0.031 0.000 0.238 380 G HA3 0.407 4.386 3.960 0.031 0.000 0.238 380 G C 0.916 175.889 174.900 0.121 0.000 1.277 380 G CA 0.623 45.786 45.100 0.106 0.000 0.851 380 G HN 1.166 nan 8.290 nan 0.000 0.573 381 G N -0.341 108.560 108.800 0.168 0.000 2.194 381 G HA2 0.288 4.267 3.960 0.031 0.000 0.236 381 G HA3 0.288 4.267 3.960 0.031 0.000 0.236 381 G C 1.067 176.103 174.900 0.227 0.000 0.987 381 G CA 0.777 46.042 45.100 0.274 0.000 0.635 381 G HN 2.731 nan 8.290 nan 0.000 0.520 382 G N -0.730 108.163 108.800 0.156 0.000 2.842 382 G HA2 0.181 4.160 3.960 0.031 0.000 0.242 382 G HA3 0.181 4.160 3.960 0.031 0.000 0.242 382 G C -0.240 174.714 174.900 0.090 0.000 1.135 382 G CA 0.739 45.907 45.100 0.114 0.000 1.048 382 G HN 1.197 nan 8.290 nan 0.000 0.530 383 M N -0.991 118.663 119.600 0.091 0.000 2.721 383 M HA 0.700 5.199 4.480 0.031 0.000 0.271 383 M C 0.107 176.458 176.300 0.085 0.000 1.259 383 M CA -0.269 55.081 55.300 0.084 0.000 0.835 383 M CB 2.552 35.207 32.600 0.093 0.000 1.689 383 M HN 0.892 nan 8.290 nan 0.000 0.470 384 G N 0.337 109.189 108.800 0.086 0.000 2.733 384 G HA2 0.656 4.635 3.960 0.031 0.000 0.297 384 G HA3 0.656 4.635 3.960 0.031 0.000 0.297 384 G C -2.414 172.555 174.900 0.116 0.000 1.422 384 G CA -0.527 44.630 45.100 0.095 0.000 0.942 384 G HN 0.584 nan 8.290 nan 0.000 0.510 385 V N 0.228 120.224 119.914 0.136 0.000 2.789 385 V HA 0.940 5.079 4.120 0.031 0.000 0.311 385 V C -0.457 175.739 176.094 0.170 0.000 1.073 385 V CA -0.067 62.343 62.300 0.183 0.000 0.921 385 V CB 1.650 33.595 31.823 0.204 0.000 1.009 385 V HN 1.800 nan 8.190 nan 0.000 0.426 386 A N 6.845 129.779 122.820 0.191 0.000 2.498 386 A HA 0.957 5.296 4.320 0.031 0.000 0.298 386 A C -1.013 176.694 177.584 0.206 0.000 1.075 386 A CA -0.632 51.510 52.037 0.175 0.000 0.714 386 A CB 2.042 21.132 19.000 0.151 0.000 1.299 386 A HN 1.413 nan 8.150 nan 0.000 0.407 387 M N 1.494 121.197 119.600 0.171 0.000 2.371 387 M HA 0.557 5.056 4.480 0.031 0.000 0.287 387 M C -1.959 174.411 176.300 0.117 0.000 1.149 387 M CA -0.235 55.169 55.300 0.174 0.000 0.929 387 M CB 1.702 34.392 32.600 0.151 0.000 1.683 387 M HN 0.680 nan 8.290 nan 0.000 0.470 388 C N 5.103 124.438 119.300 0.059 0.000 2.341 388 C HA 0.757 5.235 4.460 0.031 0.000 0.338 388 C C -0.433 174.592 174.990 0.058 0.000 1.257 388 C CA -0.632 58.391 59.018 0.009 0.000 1.883 388 C CB 0.577 28.124 27.740 -0.320 0.000 2.334 388 C HN 0.656 nan 8.230 nan 0.000 0.524 389 I N 2.778 123.476 120.570 0.213 0.000 2.582 389 I HA 0.486 4.674 4.170 0.031 0.000 0.292 389 I C -0.340 175.977 176.117 0.333 0.000 1.066 389 I CA -0.241 61.178 61.300 0.199 0.000 1.053 389 I CB 1.777 39.843 38.000 0.109 0.000 1.241 389 I HN 0.704 nan 8.210 nan 0.000 0.421 390 E N 2.994 123.354 120.200 0.267 0.000 2.256 390 E HA 0.492 4.860 4.350 0.031 0.000 0.267 390 E C -0.510 176.155 176.600 0.108 0.000 0.892 390 E CA -0.491 56.050 56.400 0.235 0.000 0.775 390 E CB 2.076 31.952 29.700 0.293 0.000 1.207 390 E HN 0.691 nan 8.360 nan 0.000 0.420 391 S N 3.183 118.918 115.700 0.059 0.000 2.601 391 S HA 0.474 4.963 4.470 0.031 0.000 0.271 391 S C -0.081 174.535 174.600 0.028 0.000 1.305 391 S CA -0.634 57.581 58.200 0.026 0.000 1.022 391 S CB 0.585 63.786 63.200 0.002 0.000 0.940 391 S HN 0.460 nan 8.310 nan 0.000 0.525 392 L N 0.000 121.233 121.223 0.016 0.000 2.949 392 L HA 0.000 4.359 4.340 0.031 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.069 42.059 0.016 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502