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 3qcz_1_A DATA FIRST_RESID 5 DATA SEQUENCE QTPQATSPLA AWLCYLEHLH SXXXELGLER VKQVAERLDL LKPAPKIFTV DATA SEQUENCE AGTNGKGTTC CTLEAILLAA GLRVGVYSSP HLLRYTERVR IQGQELSEAE DATA SEQUENCE HSHSFAQIEA GRGDISLTYF EFGTLSALQL FKQAKLDVVI LEVGLGGRLD DATA SEQUENCE ATNIVDSDVA AITSIALDHT DWLGYDRESI GREKAGVFRG GKPAVVGEPD DATA SEQUENCE MPQSIADVAA ELGAQLYRRD VAWKFSQXXX XXXXXXXXXX XNGWHWQCGE DATA SEQUENCE RQLTGLPVPN VPLANAATAL AVLHYSELPL SDEAIRQGLQ AASLPGRFQV DATA SEQUENCE VSEQPLLILD VAHNPHAARY LVNRLAQVIX XXXXXXQGKV RAVVGMLSDK DATA SEQUENCE DIAGTLACLS ERVDEWYCAP LEGPRGASAG QLAEHLVSAR QFSDVETAWR DATA SEQUENCE QAMQDADTQD VVIVCGSFHT VAHVMAALHL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.856 176.000 -0.240 0.000 1.003 5 Q CA 0.000 55.719 55.803 -0.140 0.000 1.022 5 Q CB 0.000 28.651 28.738 -0.145 0.000 1.108 6 T N 5.471 119.853 114.554 -0.287 0.000 2.853 6 T HA 0.486 4.838 4.350 0.002 0.000 0.298 6 T C -1.807 172.485 174.700 -0.681 0.000 0.978 6 T CA -0.091 61.653 62.100 -0.594 0.000 1.152 6 T CB 0.399 68.997 68.868 -0.449 0.000 0.914 6 T HN 0.682 nan 8.240 nan 0.000 0.539 7 P HA 0.151 nan 4.420 nan 0.000 0.271 7 P C -0.218 176.623 177.300 -0.766 0.000 1.244 7 P CA -0.529 61.957 63.100 -1.023 0.000 0.793 7 P CB 0.511 31.206 31.700 -1.674 0.000 0.984 8 Q N -0.609 118.964 119.800 -0.378 0.000 2.572 8 Q HA 0.632 4.973 4.340 0.002 0.000 0.284 8 Q C 0.782 176.902 176.000 0.200 0.000 1.091 8 Q CA -0.979 54.806 55.803 -0.030 0.000 0.840 8 Q CB 0.822 29.521 28.738 -0.065 0.000 1.433 8 Q HN 0.294 nan 8.270 nan 0.000 0.471 9 A N 0.611 123.475 122.820 0.073 0.000 1.986 9 A HA -0.206 4.115 4.320 0.002 0.000 0.220 9 A C 1.896 179.301 177.584 -0.298 0.000 1.171 9 A CA 2.563 54.472 52.037 -0.214 0.000 0.640 9 A CB -1.163 17.576 19.000 -0.435 0.000 0.811 9 A HN 0.870 nan 8.150 nan 0.000 0.451 10 T N -3.086 111.415 114.554 -0.089 0.000 3.107 10 T HA 0.238 4.589 4.350 0.002 0.000 0.249 10 T C 0.786 175.523 174.700 0.063 0.000 1.096 10 T CA 0.499 62.610 62.100 0.018 0.000 1.012 10 T CB -0.239 68.649 68.868 0.033 0.000 0.977 10 T HN 0.200 nan 8.240 nan 0.000 0.527 11 S N 3.471 119.207 115.700 0.061 0.000 2.593 11 S HA 0.385 4.856 4.470 0.002 0.000 0.269 11 S C -2.396 172.275 174.600 0.118 0.000 1.334 11 S CA -0.937 57.276 58.200 0.021 0.000 1.015 11 S CB 0.399 63.507 63.200 -0.153 0.000 0.912 11 S HN 0.289 nan 8.310 nan 0.000 0.541 12 P HA 0.082 nan 4.420 nan 0.000 0.269 12 P C 0.883 178.298 177.300 0.191 0.000 1.209 12 P CA -0.449 62.717 63.100 0.110 0.000 0.776 12 P CB 0.361 32.095 31.700 0.057 0.000 0.876 13 L N 3.470 124.822 121.223 0.214 0.000 2.083 13 L HA -0.172 4.169 4.340 0.002 0.000 0.209 13 L C 2.114 179.099 176.870 0.192 0.000 1.083 13 L CA 2.251 57.252 54.840 0.268 0.000 0.752 13 L CB -1.557 40.619 42.059 0.194 0.000 0.899 13 L HN 0.436 nan 8.230 nan 0.000 0.433 14 A N -0.402 122.489 122.820 0.118 0.000 1.948 14 A HA -0.187 4.134 4.320 0.002 0.000 0.220 14 A C 2.451 180.059 177.584 0.040 0.000 1.177 14 A CA 1.969 54.054 52.037 0.079 0.000 0.636 14 A CB -1.112 17.924 19.000 0.060 0.000 0.815 14 A HN 0.608 nan 8.150 nan 0.000 0.449 15 A N -1.835 120.986 122.820 0.001 0.000 1.929 15 A HA -0.065 4.256 4.320 0.002 0.000 0.216 15 A C 1.940 179.416 177.584 -0.180 0.000 1.176 15 A CA 1.148 53.110 52.037 -0.125 0.000 0.628 15 A CB -0.766 18.104 19.000 -0.217 0.000 0.816 15 A HN 0.731 nan 8.150 nan 0.000 0.444 16 W N 0.206 121.437 121.300 -0.116 0.000 2.381 16 W HA -0.064 4.597 4.660 0.002 0.000 0.301 16 W C 2.041 178.390 176.519 -0.283 0.000 1.205 16 W CA 1.065 58.271 57.345 -0.231 0.000 1.285 16 W CB -0.270 29.016 29.460 -0.290 0.000 1.133 16 W HN 0.199 nan 8.180 nan 0.000 0.521 17 L N -0.929 120.316 121.223 0.037 0.000 2.083 17 L HA -0.244 4.097 4.340 0.002 0.000 0.209 17 L C 2.503 179.426 176.870 0.088 0.000 1.083 17 L CA 1.080 55.933 54.840 0.021 0.000 0.752 17 L CB -1.176 40.935 42.059 0.087 0.000 0.899 17 L HN 0.167 nan 8.230 nan 0.000 0.433 18 C N -0.586 118.740 119.300 0.044 0.000 2.429 18 C HA -0.252 4.209 4.460 0.002 0.000 0.277 18 C C 2.880 177.854 174.990 -0.028 0.000 1.262 18 C CA 0.694 59.714 59.018 0.002 0.000 1.733 18 C CB -0.696 26.992 27.740 -0.086 0.000 2.010 18 C HN 0.609 nan 8.230 nan 0.000 0.483 19 Y N 1.498 121.682 120.300 -0.195 0.000 2.165 19 Y HA -0.093 4.458 4.550 0.001 0.000 0.286 19 Y C 2.091 177.927 175.900 -0.107 0.000 1.155 19 Y CA 2.042 60.019 58.100 -0.206 0.000 1.164 19 Y CB -0.499 37.763 38.460 -0.330 0.000 0.978 19 Y HN 0.325 nan 8.280 nan 0.000 0.513 20 L N -0.198 120.932 121.223 -0.155 0.000 2.141 20 L HA -0.153 4.188 4.340 0.002 0.000 0.209 20 L C 2.109 179.058 176.870 0.133 0.000 1.094 20 L CA 1.492 56.209 54.840 -0.204 0.000 0.763 20 L CB -0.524 41.334 42.059 -0.335 0.000 0.908 20 L HN 0.197 nan 8.230 nan 0.000 0.437 21 E N -0.880 119.451 120.200 0.218 0.000 2.418 21 E HA -0.148 4.203 4.350 0.002 0.000 0.197 21 E C 0.990 177.643 176.600 0.089 0.000 1.026 21 E CA 0.509 57.011 56.400 0.169 0.000 0.862 21 E CB 0.137 29.945 29.700 0.179 0.000 0.799 21 E HN 0.512 nan 8.360 nan 0.000 0.518 22 H N -0.848 118.168 119.070 -0.090 0.000 2.594 22 H HA 0.224 4.781 4.556 0.002 0.000 0.279 22 H C -0.285 174.971 175.328 -0.121 0.000 1.042 22 H CA -0.216 55.771 56.048 -0.101 0.000 1.177 22 H CB 0.247 29.960 29.762 -0.082 0.000 1.524 22 H HN -0.023 nan 8.280 nan 0.000 0.537 23 L N 2.526 123.714 121.223 -0.058 0.000 2.600 23 L HA -0.035 4.306 4.340 0.002 0.000 0.278 23 L C 0.509 177.394 176.870 0.025 0.000 1.139 23 L CA 0.005 54.804 54.840 -0.069 0.000 0.933 23 L CB -0.118 41.894 42.059 -0.078 0.000 1.266 23 L HN 0.388 nan 8.230 nan 0.000 0.471 24 H N 3.433 122.480 119.070 -0.039 0.000 3.184 24 H HA 0.085 4.642 4.556 0.002 0.000 0.274 24 H C -0.318 175.006 175.328 -0.007 0.000 0.962 24 H CA 0.271 56.306 56.048 -0.022 0.000 1.441 24 H CB 0.511 30.265 29.762 -0.012 0.000 1.518 24 H HN 0.565 nan 8.280 nan 0.000 0.539 30 L N -0.077 121.169 121.223 0.038 0.000 2.746 30 L HA 0.479 4.821 4.340 0.002 0.000 0.230 30 L C 1.874 178.770 176.870 0.043 0.000 1.034 30 L CA 0.554 55.417 54.840 0.038 0.000 0.922 30 L CB 0.789 42.867 42.059 0.031 0.000 1.496 30 L HN 0.693 nan 8.230 nan 0.000 0.498 31 G N -0.074 108.750 108.800 0.040 0.000 2.466 31 G HA2 0.107 4.068 3.960 0.002 0.000 0.279 31 G HA3 0.107 4.068 3.960 0.002 0.000 0.279 31 G C 0.404 175.334 174.900 0.049 0.000 1.410 31 G CA -0.231 44.894 45.100 0.042 0.000 1.065 31 G HN 0.174 nan 8.290 nan 0.000 0.547 32 L N -0.883 120.367 121.223 0.045 0.000 2.966 32 L HA 0.222 4.563 4.340 0.002 0.000 0.262 32 L C 2.221 179.113 176.870 0.037 0.000 1.165 32 L CA 0.081 54.950 54.840 0.049 0.000 0.978 32 L CB 0.320 42.409 42.059 0.050 0.000 1.337 32 L HN 0.592 nan 8.230 nan 0.000 0.563 33 E N 0.807 121.026 120.200 0.032 0.000 2.118 33 E HA -0.209 4.142 4.350 0.002 0.000 0.195 33 E C 1.949 178.561 176.600 0.020 0.000 0.992 33 E CA 1.190 57.604 56.400 0.024 0.000 0.804 33 E CB 0.101 29.814 29.700 0.022 0.000 0.741 33 E HN 0.429 nan 8.360 nan 0.000 0.458 34 R N 0.356 120.870 120.500 0.025 0.000 2.061 34 R HA -0.090 4.251 4.340 0.002 0.000 0.230 34 R C 2.567 178.872 176.300 0.008 0.000 1.140 34 R CA 1.138 57.249 56.100 0.019 0.000 0.940 34 R CB -0.722 29.596 30.300 0.030 0.000 0.839 34 R HN 0.069 nan 8.270 nan 0.000 0.429 35 V N 1.735 121.658 119.914 0.015 0.000 2.407 35 V HA -0.285 3.836 4.120 0.002 0.000 0.248 35 V C 2.264 178.349 176.094 -0.014 0.000 1.055 35 V CA 1.929 64.227 62.300 -0.003 0.000 1.049 35 V CB -0.313 31.520 31.823 0.017 0.000 0.662 35 V HN 0.287 nan 8.190 nan 0.000 0.455 36 K N -0.577 119.824 120.400 0.002 0.000 2.057 36 K HA -0.268 4.053 4.320 0.002 0.000 0.207 36 K C 2.312 178.905 176.600 -0.011 0.000 1.049 36 K CA 2.182 58.468 56.287 -0.001 0.000 0.931 36 K CB -0.317 32.189 32.500 0.011 0.000 0.714 36 K HN 0.633 nan 8.250 nan 0.000 0.440 37 Q N 0.185 119.979 119.800 -0.009 0.000 2.084 37 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 37 Q C 1.927 177.911 176.000 -0.026 0.000 0.978 37 Q CA 1.675 57.470 55.803 -0.012 0.000 0.844 37 Q CB 0.120 28.855 28.738 -0.006 0.000 0.898 37 Q HN 0.224 nan 8.270 nan 0.000 0.426 38 V N 0.944 120.834 119.914 -0.039 0.000 2.295 38 V HA -0.296 3.825 4.120 0.002 0.000 0.246 38 V C 2.403 178.456 176.094 -0.069 0.000 1.049 38 V CA 1.817 64.078 62.300 -0.064 0.000 1.024 38 V CB -1.224 30.539 31.823 -0.100 0.000 0.648 38 V HN 0.504 nan 8.190 nan 0.000 0.447 39 A N -0.309 122.472 122.820 -0.065 0.000 1.892 39 A HA -0.313 4.008 4.320 0.002 0.000 0.218 39 A C 2.181 179.737 177.584 -0.046 0.000 1.188 39 A CA 2.264 54.264 52.037 -0.062 0.000 0.631 39 A CB -0.615 18.356 19.000 -0.048 0.000 0.822 39 A HN 0.623 nan 8.150 nan 0.000 0.447 40 E N -0.811 119.369 120.200 -0.033 0.000 2.118 40 E HA -0.193 4.158 4.350 0.002 0.000 0.195 40 E C 2.347 178.930 176.600 -0.028 0.000 0.992 40 E CA 1.216 57.601 56.400 -0.024 0.000 0.804 40 E CB -0.126 29.565 29.700 -0.015 0.000 0.741 40 E HN 0.554 nan 8.360 nan 0.000 0.458 41 R N 0.013 120.493 120.500 -0.032 0.000 2.092 41 R HA -0.027 4.314 4.340 0.002 0.000 0.231 41 R C 1.828 178.106 176.300 -0.037 0.000 1.119 41 R CA 0.816 56.897 56.100 -0.031 0.000 0.970 41 R CB -0.024 30.256 30.300 -0.033 0.000 0.864 41 R HN 0.183 nan 8.270 nan 0.000 0.440 42 L N 0.619 121.812 121.223 -0.049 0.000 2.628 42 L HA 0.095 4.436 4.340 0.002 0.000 0.229 42 L C -0.064 176.776 176.870 -0.051 0.000 1.137 42 L CA -0.208 54.599 54.840 -0.055 0.000 0.909 42 L CB -0.028 41.985 42.059 -0.077 0.000 1.137 42 L HN 0.173 nan 8.230 nan 0.000 0.470 43 D N 1.090 121.466 120.400 -0.041 0.000 2.697 43 D HA -0.212 4.429 4.640 0.002 0.000 0.238 43 D C 0.527 176.803 176.300 -0.040 0.000 1.152 43 D CA 0.671 54.650 54.000 -0.035 0.000 0.666 43 D CB -0.884 39.897 40.800 -0.030 0.000 1.037 43 D HN 0.312 nan 8.370 nan 0.000 0.423 44 L N -0.096 121.099 121.223 -0.046 0.000 2.640 44 L HA 0.158 4.500 4.340 0.002 0.000 0.230 44 L C 2.191 179.041 176.870 -0.034 0.000 1.123 44 L CA -0.250 54.559 54.840 -0.051 0.000 0.900 44 L CB 0.051 42.063 42.059 -0.078 0.000 1.146 44 L HN 0.178 nan 8.230 nan 0.000 0.484 45 L N -0.078 121.130 121.223 -0.025 0.000 2.552 45 L HA -0.007 4.334 4.340 0.002 0.000 0.227 45 L C 0.627 177.491 176.870 -0.009 0.000 1.146 45 L CA 0.765 55.597 54.840 -0.013 0.000 0.858 45 L CB -0.149 41.905 42.059 -0.007 0.000 0.969 45 L HN 0.155 nan 8.230 nan 0.000 0.451 46 K N 0.324 120.716 120.400 -0.014 0.000 3.022 46 K HA 0.248 4.570 4.320 0.002 0.000 0.178 46 K C -1.697 174.890 176.600 -0.022 0.000 1.089 46 K CA -1.343 54.932 56.287 -0.019 0.000 0.916 46 K CB 0.642 33.130 32.500 -0.021 0.000 1.159 46 K HN -0.094 nan 8.250 nan 0.000 0.592 47 P HA -0.134 nan 4.420 nan 0.000 0.218 47 P C 0.010 177.285 177.300 -0.041 0.000 1.146 47 P CA 0.942 64.045 63.100 0.005 0.000 0.813 47 P CB 0.516 32.257 31.700 0.068 0.000 0.778 48 A N -1.261 121.510 122.820 -0.081 0.000 2.609 48 A HA 0.555 4.876 4.320 0.002 0.000 0.291 48 A C -2.442 175.080 177.584 -0.102 0.000 1.096 48 A CA -1.026 50.945 52.037 -0.109 0.000 0.684 48 A CB 0.636 19.529 19.000 -0.178 0.000 1.282 48 A HN -0.264 nan 8.150 nan 0.000 0.412 49 P HA 0.074 nan 4.420 nan 0.000 0.233 49 P C -0.186 177.049 177.300 -0.107 0.000 1.167 49 P CA 1.151 64.202 63.100 -0.083 0.000 0.770 49 P CB 0.276 31.936 31.700 -0.067 0.000 0.837 50 K N 0.397 120.690 120.400 -0.178 0.000 2.426 50 K HA 0.473 4.794 4.320 0.002 0.000 0.254 50 K C -0.675 175.691 176.600 -0.389 0.000 0.936 50 K CA -0.584 55.547 56.287 -0.260 0.000 0.801 50 K CB 2.181 34.478 32.500 -0.338 0.000 1.139 50 K HN -0.040 nan 8.250 nan 0.000 0.424 51 I N 3.377 123.762 120.570 -0.309 0.000 2.466 51 I HA 0.379 4.551 4.170 0.002 0.000 0.289 51 I C -0.946 175.120 176.117 -0.084 0.000 1.026 51 I CA -0.799 60.358 61.300 -0.239 0.000 1.078 51 I CB 1.068 39.022 38.000 -0.078 0.000 1.249 51 I HN 0.276 nan 8.210 nan 0.000 0.429 52 F N 3.192 123.144 119.950 0.003 0.000 2.482 52 F HA 0.568 5.095 4.527 0.001 0.000 0.331 52 F C 0.334 176.166 175.800 0.054 0.000 1.115 52 F CA -1.219 56.800 58.000 0.031 0.000 0.955 52 F CB 2.010 41.019 39.000 0.016 0.000 1.136 52 F HN 0.222 nan 8.300 nan 0.000 0.452 53 T N 3.249 117.969 114.554 0.277 0.000 2.792 53 T HA 0.633 4.984 4.350 0.002 0.000 0.280 53 T C -0.830 173.980 174.700 0.182 0.000 0.990 53 T CA -0.557 61.665 62.100 0.204 0.000 0.960 53 T CB 1.622 70.597 68.868 0.178 0.000 0.939 53 T HN 0.254 nan 8.240 nan 0.000 0.439 54 V N 2.725 122.732 119.914 0.155 0.000 2.443 54 V HA 0.802 4.924 4.120 0.002 0.000 0.293 54 V C 0.082 176.235 176.094 0.099 0.000 1.021 54 V CA -0.813 61.562 62.300 0.125 0.000 0.848 54 V CB 1.257 33.146 31.823 0.109 0.000 0.998 54 V HN 1.079 nan 8.190 nan 0.000 0.424 55 A N 3.402 126.272 122.820 0.082 0.000 2.313 55 A HA 1.087 5.408 4.320 0.002 0.000 0.323 55 A C 0.254 177.864 177.584 0.044 0.000 1.133 55 A CA -0.164 51.901 52.037 0.047 0.000 0.847 55 A CB 1.853 20.854 19.000 0.002 0.000 1.308 55 A HN 1.893 nan 8.150 nan 0.000 0.475 56 G N -1.544 107.269 108.800 0.023 0.000 2.345 56 G HA2 0.384 4.345 3.960 0.002 0.000 0.310 56 G HA3 0.384 4.345 3.960 0.002 0.000 0.310 56 G C 0.078 174.981 174.900 0.005 0.000 1.476 56 G CA 0.237 45.347 45.100 0.017 0.000 0.978 56 G HN 0.821 nan 8.290 nan 0.000 0.656 57 T N 0.568 115.112 114.554 -0.017 0.000 2.735 57 T HA 0.103 4.454 4.350 0.002 0.000 0.256 57 T C 0.926 175.628 174.700 0.002 0.000 1.042 57 T CA 1.212 63.303 62.100 -0.015 0.000 1.147 57 T CB -0.185 68.645 68.868 -0.064 0.000 0.865 57 T HN 0.458 nan 8.240 nan 0.000 0.421 58 N N -0.218 118.480 118.700 -0.004 0.000 2.319 58 N HA 0.500 5.241 4.740 0.002 0.000 0.305 58 N C 0.676 176.198 175.510 0.019 0.000 1.103 58 N CA 0.305 53.367 53.050 0.019 0.000 0.815 58 N CB 1.833 40.371 38.487 0.085 0.000 1.288 58 N HN 0.450 nan 8.380 nan 0.000 0.493 59 G N 0.531 109.332 108.800 0.001 0.000 2.179 59 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 59 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 59 G C 0.940 175.846 174.900 0.011 0.000 0.990 59 G CA 0.201 45.293 45.100 -0.013 0.000 0.646 59 G HN 0.533 nan 8.290 nan 0.000 0.517 60 K N 0.318 120.734 120.400 0.027 0.000 1.985 60 K HA 0.025 4.346 4.320 0.002 0.000 0.210 60 K C 2.800 179.423 176.600 0.039 0.000 1.047 60 K CA 1.451 57.761 56.287 0.039 0.000 0.932 60 K CB -0.499 32.025 32.500 0.040 0.000 0.716 60 K HN 0.361 nan 8.250 nan 0.000 0.439 61 G N 1.238 110.065 108.800 0.044 0.000 2.459 61 G HA2 -0.321 3.640 3.960 0.002 0.000 0.217 61 G HA3 -0.321 3.640 3.960 0.002 0.000 0.217 61 G C 1.701 176.621 174.900 0.033 0.000 1.183 61 G CA 1.866 46.997 45.100 0.051 0.000 0.776 61 G HN 0.476 nan 8.290 nan 0.000 0.552 62 T N -2.040 112.521 114.554 0.012 0.000 2.951 62 T HA -0.035 4.316 4.350 0.002 0.000 0.268 62 T C 2.299 176.990 174.700 -0.016 0.000 1.073 62 T CA 1.892 63.987 62.100 -0.009 0.000 1.134 62 T CB -0.532 68.313 68.868 -0.039 0.000 0.884 62 T HN 0.165 nan 8.240 nan 0.000 0.479 63 T N 1.498 116.045 114.554 -0.010 0.000 2.708 63 T HA -0.101 4.250 4.350 0.002 0.000 0.266 63 T C 2.279 176.983 174.700 0.006 0.000 1.037 63 T CA 1.444 63.538 62.100 -0.011 0.000 1.146 63 T CB -0.913 67.959 68.868 0.006 0.000 0.865 63 T HN 0.521 nan 8.240 nan 0.000 0.435 64 C N 1.618 120.937 119.300 0.031 0.000 2.413 64 C HA -0.096 4.365 4.460 0.002 0.000 0.277 64 C C 3.224 178.240 174.990 0.042 0.000 1.265 64 C CA 0.477 59.526 59.018 0.052 0.000 1.752 64 C CB -1.549 26.233 27.740 0.070 0.000 1.998 64 C HN 0.879 nan 8.230 nan 0.000 0.489 65 C N 0.109 119.427 119.300 0.030 0.000 2.448 65 C HA -0.031 4.430 4.460 0.002 0.000 0.280 65 C C 2.560 177.558 174.990 0.012 0.000 1.398 65 C CA 1.383 60.416 59.018 0.025 0.000 1.774 65 C CB -1.758 25.995 27.740 0.022 0.000 1.888 65 C HN 0.589 nan 8.230 nan 0.000 0.519 66 T N 1.983 116.536 114.554 -0.001 0.000 2.809 66 T HA 0.036 4.387 4.350 0.002 0.000 0.260 66 T C 1.821 176.512 174.700 -0.014 0.000 1.039 66 T CA 1.569 63.661 62.100 -0.014 0.000 1.141 66 T CB -0.316 68.531 68.868 -0.035 0.000 0.869 66 T HN 0.559 nan 8.240 nan 0.000 0.437 67 L N 1.045 122.263 121.223 -0.008 0.000 1.990 67 L HA -0.195 4.146 4.340 0.002 0.000 0.213 67 L C 2.827 179.720 176.870 0.040 0.000 1.072 67 L CA 1.776 56.629 54.840 0.020 0.000 0.755 67 L CB -0.590 41.513 42.059 0.074 0.000 0.889 67 L HN 0.368 nan 8.230 nan 0.000 0.432 68 E N 0.281 120.503 120.200 0.038 0.000 2.058 68 E HA -0.289 4.062 4.350 0.002 0.000 0.194 68 E C 2.190 178.798 176.600 0.013 0.000 0.997 68 E CA 1.443 57.858 56.400 0.025 0.000 0.801 68 E CB -0.049 29.668 29.700 0.027 0.000 0.746 68 E HN 0.471 nan 8.360 nan 0.000 0.450 69 A N 0.921 123.747 122.820 0.010 0.000 1.902 69 A HA -0.159 4.162 4.320 0.002 0.000 0.217 69 A C 2.183 179.766 177.584 -0.003 0.000 1.181 69 A CA 1.438 53.477 52.037 0.005 0.000 0.623 69 A CB -0.578 18.425 19.000 0.006 0.000 0.818 69 A HN 0.351 nan 8.150 nan 0.000 0.443 70 I N -0.492 120.073 120.570 -0.009 0.000 2.252 70 I HA -0.219 3.952 4.170 0.002 0.000 0.245 70 I C 2.294 178.403 176.117 -0.013 0.000 1.102 70 I CA 0.996 62.284 61.300 -0.020 0.000 1.385 70 I CB -0.278 37.696 38.000 -0.043 0.000 1.064 70 I HN 0.270 nan 8.210 nan 0.000 0.414 71 L N 0.046 121.270 121.223 0.001 0.000 2.093 71 L HA -0.185 4.157 4.340 0.002 0.000 0.208 71 L C 2.467 179.331 176.870 -0.010 0.000 1.085 71 L CA 1.112 55.954 54.840 0.002 0.000 0.755 71 L CB -0.474 41.595 42.059 0.017 0.000 0.904 71 L HN 0.259 nan 8.230 nan 0.000 0.435 72 L N -0.297 120.921 121.223 -0.008 0.000 2.056 72 L HA -0.159 4.182 4.340 0.002 0.000 0.207 72 L C 2.879 179.743 176.870 -0.010 0.000 1.078 72 L CA 1.083 55.917 54.840 -0.010 0.000 0.749 72 L CB -0.711 41.346 42.059 -0.004 0.000 0.901 72 L HN 0.229 nan 8.230 nan 0.000 0.433 73 A N 0.056 122.870 122.820 -0.010 0.000 2.019 73 A HA -0.122 4.199 4.320 0.002 0.000 0.219 73 A C 2.302 179.877 177.584 -0.015 0.000 1.164 73 A CA 1.592 53.622 52.037 -0.012 0.000 0.644 73 A CB -0.555 18.437 19.000 -0.013 0.000 0.805 73 A HN 0.401 nan 8.150 nan 0.000 0.449 74 A N -1.770 121.039 122.820 -0.017 0.000 2.238 74 A HA 0.415 4.736 4.320 0.002 0.000 0.208 74 A C 1.700 179.273 177.584 -0.018 0.000 1.177 74 A CA 1.129 53.154 52.037 -0.019 0.000 0.804 74 A CB -0.962 18.026 19.000 -0.020 0.000 0.823 74 A HN 1.876 nan 8.150 nan 0.000 0.482 75 G N -1.336 107.454 108.800 -0.017 0.000 2.132 75 G HA2 -0.198 3.763 3.960 0.002 0.000 0.234 75 G HA3 -0.198 3.763 3.960 0.002 0.000 0.234 75 G C 0.039 174.926 174.900 -0.021 0.000 0.989 75 G CA 0.329 45.419 45.100 -0.017 0.000 0.676 75 G HN 0.424 nan 8.290 nan 0.000 0.522 76 L N -0.522 120.686 121.223 -0.025 0.000 2.416 76 L HA 0.625 4.966 4.340 0.002 0.000 0.262 76 L C 1.134 177.981 176.870 -0.037 0.000 1.093 76 L CA -1.083 53.736 54.840 -0.035 0.000 0.801 76 L CB 0.868 42.902 42.059 -0.042 0.000 1.191 76 L HN 0.051 nan 8.230 nan 0.000 0.459 77 R N 0.875 121.347 120.500 -0.047 0.000 2.229 77 R HA 0.529 4.870 4.340 0.002 0.000 0.328 77 R C -1.281 174.974 176.300 -0.075 0.000 1.009 77 R CA -0.441 55.630 56.100 -0.048 0.000 0.864 77 R CB 1.338 31.613 30.300 -0.043 0.000 1.085 77 R HN 0.281 nan 8.270 nan 0.000 0.453 78 V N 1.773 121.645 119.914 -0.070 0.000 2.656 78 V HA 0.597 4.718 4.120 0.002 0.000 0.307 78 V C 0.311 176.338 176.094 -0.112 0.000 1.051 78 V CA -0.957 61.279 62.300 -0.107 0.000 0.893 78 V CB 2.124 33.905 31.823 -0.069 0.000 0.999 78 V HN 0.926 nan 8.190 nan 0.000 0.426 79 G N 2.347 110.995 108.800 -0.252 0.000 2.452 79 G HA2 0.685 4.646 3.960 0.002 0.000 0.324 79 G HA3 0.685 4.646 3.960 0.002 0.000 0.324 79 G C -1.355 173.340 174.900 -0.342 0.000 1.214 79 G CA -0.594 44.304 45.100 -0.337 0.000 0.947 79 G HN 0.578 nan 8.290 nan 0.000 0.478 80 V N 1.916 121.834 119.914 0.006 0.000 2.588 80 V HA 0.381 4.502 4.120 0.002 0.000 0.304 80 V C -1.305 175.071 176.094 0.470 0.000 1.042 80 V CA -0.956 61.425 62.300 0.135 0.000 0.877 80 V CB 1.688 33.581 31.823 0.118 0.000 0.996 80 V HN 0.710 nan 8.190 nan 0.000 0.425 81 Y N 3.792 124.283 120.300 0.319 0.000 2.331 81 Y HA 0.738 5.289 4.550 0.001 0.000 0.338 81 Y C 0.149 176.170 175.900 0.200 0.000 0.992 81 Y CA -0.495 57.796 58.100 0.319 0.000 1.121 81 Y CB 1.699 40.372 38.460 0.355 0.000 1.184 81 Y HN 0.747 nan 8.280 nan 0.000 0.469 82 S N 4.056 119.677 115.700 -0.132 0.000 2.588 82 S HA 0.952 5.423 4.470 0.002 0.000 0.275 82 S C -1.391 173.062 174.600 -0.245 0.000 1.130 82 S CA 0.010 58.114 58.200 -0.160 0.000 0.855 82 S CB 1.254 64.460 63.200 0.009 0.000 1.116 82 S HN 1.126 nan 8.310 nan 0.000 0.472 83 S N 1.099 116.711 115.700 -0.147 0.000 2.578 83 S HA 0.721 5.192 4.470 0.002 0.000 0.272 83 S C -3.195 171.294 174.600 -0.185 0.000 1.145 83 S CA -1.027 57.097 58.200 -0.125 0.000 0.835 83 S CB 0.860 64.023 63.200 -0.061 0.000 1.104 83 S HN 0.697 nan 8.310 nan 0.000 0.458 84 P HA 0.438 nan 4.420 nan 0.000 0.307 84 P C -0.895 176.259 177.300 -0.243 0.000 1.306 84 P CA -0.183 62.670 63.100 -0.410 0.000 0.742 84 P CB -0.071 31.187 31.700 -0.738 0.000 1.349 85 H N -3.310 115.681 119.070 -0.131 0.000 2.670 85 H HA 0.509 5.066 4.556 0.002 0.000 0.361 85 H C 0.748 176.178 175.328 0.171 0.000 1.169 85 H CA -0.940 55.134 56.048 0.044 0.000 1.198 85 H CB 0.582 30.334 29.762 -0.016 0.000 1.700 85 H HN 0.031 nan 8.280 nan 0.000 0.542 86 L N 0.158 121.576 121.223 0.325 0.000 2.056 86 L HA 0.101 4.442 4.340 0.002 0.000 0.202 86 L C 1.546 178.512 176.870 0.160 0.000 1.086 86 L CA 0.829 55.780 54.840 0.186 0.000 0.758 86 L CB -0.163 41.924 42.059 0.047 0.000 0.912 86 L HN 0.607 nan 8.230 nan 0.000 0.446 87 L N -1.992 119.337 121.223 0.177 0.000 2.685 87 L HA 0.237 4.578 4.340 0.002 0.000 0.235 87 L C 0.242 177.212 176.870 0.167 0.000 1.070 87 L CA -0.028 54.902 54.840 0.150 0.000 0.888 87 L CB 0.491 42.594 42.059 0.073 0.000 1.203 87 L HN 0.056 nan 8.230 nan 0.000 0.499 88 R N -1.680 118.882 120.500 0.104 0.000 2.621 88 R HA 0.183 4.524 4.340 0.002 0.000 0.284 88 R C -0.248 175.811 176.300 -0.401 0.000 0.998 88 R CA -0.637 55.424 56.100 -0.065 0.000 0.895 88 R CB 1.607 31.892 30.300 -0.024 0.000 1.195 88 R HN -0.153 nan 8.270 nan 0.000 0.450 89 Y N 1.929 121.838 120.300 -0.651 0.000 2.333 89 Y HA -0.207 4.345 4.550 0.002 0.000 0.290 89 Y C 2.165 177.815 175.900 -0.416 0.000 1.144 89 Y CA 2.329 59.980 58.100 -0.749 0.000 1.228 89 Y CB 0.246 38.501 38.460 -0.341 0.000 0.985 89 Y HN 0.751 nan 8.280 nan 0.000 0.542 90 T N -2.727 111.666 114.554 -0.267 0.000 2.977 90 T HA -0.168 4.183 4.350 0.002 0.000 0.271 90 T C 1.408 176.026 174.700 -0.137 0.000 1.105 90 T CA 1.366 63.297 62.100 -0.280 0.000 1.116 90 T CB -0.402 68.396 68.868 -0.117 0.000 0.878 90 T HN 0.510 nan 8.240 nan 0.000 0.509 91 E N 1.066 121.183 120.200 -0.138 0.000 2.209 91 E HA -0.093 4.258 4.350 0.002 0.000 0.196 91 E C 2.401 178.979 176.600 -0.035 0.000 0.993 91 E CA 0.688 57.064 56.400 -0.040 0.000 0.819 91 E CB -0.135 29.575 29.700 0.017 0.000 0.745 91 E HN 0.554 nan 8.360 nan 0.000 0.477 92 R N 0.234 120.639 120.500 -0.158 0.000 2.280 92 R HA 0.019 4.360 4.340 0.002 0.000 0.207 92 R C -0.056 176.321 176.300 0.129 0.000 1.043 92 R CA 0.413 56.460 56.100 -0.089 0.000 1.006 92 R CB 0.459 30.571 30.300 -0.314 0.000 0.885 92 R HN -0.049 nan 8.270 nan 0.000 0.467 93 V N 1.707 121.709 119.914 0.146 0.000 2.482 93 V HA 0.311 4.432 4.120 0.002 0.000 0.295 93 V C -0.393 175.818 176.094 0.195 0.000 1.026 93 V CA -0.794 61.634 62.300 0.213 0.000 0.856 93 V CB 1.912 33.785 31.823 0.085 0.000 1.001 93 V HN 0.108 nan 8.190 nan 0.000 0.424 94 R N 4.862 125.507 120.500 0.242 0.000 2.514 94 R HA 0.752 5.093 4.340 0.002 0.000 0.301 94 R C -1.224 175.197 176.300 0.203 0.000 0.962 94 R CA -0.675 55.529 56.100 0.174 0.000 0.882 94 R CB 2.553 32.928 30.300 0.126 0.000 1.143 94 R HN 0.573 nan 8.270 nan 0.000 0.452 95 I N 3.299 123.950 120.570 0.135 0.000 2.447 95 I HA 0.085 4.256 4.170 0.002 0.000 0.287 95 I C -0.184 175.966 176.117 0.055 0.000 1.023 95 I CA -0.602 60.762 61.300 0.107 0.000 1.083 95 I CB 1.967 40.033 38.000 0.110 0.000 1.245 95 I HN 0.557 nan 8.210 nan 0.000 0.434 96 Q N 4.305 124.124 119.800 0.032 0.000 2.457 96 Q HA -0.230 4.111 4.340 0.002 0.000 0.283 96 Q C 1.005 177.019 176.000 0.024 0.000 1.234 96 Q CA 1.175 56.989 55.803 0.018 0.000 0.877 96 Q CB -1.707 27.038 28.738 0.012 0.000 1.250 96 Q HN 1.258 nan 8.270 nan 0.000 0.481 97 G N -1.535 107.285 108.800 0.034 0.000 2.184 97 G HA2 -0.295 3.666 3.960 0.002 0.000 0.264 97 G HA3 -0.295 3.666 3.960 0.002 0.000 0.264 97 G C 0.027 174.953 174.900 0.042 0.000 0.975 97 G CA 0.688 45.809 45.100 0.036 0.000 0.642 97 G HN 0.307 nan 8.290 nan 0.000 0.536 98 Q N 0.092 119.921 119.800 0.048 0.000 2.387 98 Q HA 0.550 4.891 4.340 0.002 0.000 0.273 98 Q C 0.045 176.082 176.000 0.062 0.000 1.089 98 Q CA -0.625 55.206 55.803 0.046 0.000 0.824 98 Q CB 1.466 30.225 28.738 0.035 0.000 1.367 98 Q HN 0.598 nan 8.270 nan 0.000 0.443 99 E N 0.816 121.052 120.200 0.060 0.000 2.374 99 E HA 0.362 4.713 4.350 0.002 0.000 0.260 99 E C -0.207 176.441 176.600 0.081 0.000 1.101 99 E CA -0.290 56.157 56.400 0.078 0.000 0.907 99 E CB 0.901 30.638 29.700 0.062 0.000 1.014 99 E HN 0.297 nan 8.360 nan 0.000 0.427 100 L N 0.816 122.112 121.223 0.122 0.000 2.400 100 L HA 0.273 4.614 4.340 0.002 0.000 0.264 100 L C 0.562 177.511 176.870 0.131 0.000 1.061 100 L CA -0.833 54.064 54.840 0.096 0.000 0.799 100 L CB 1.104 43.181 42.059 0.030 0.000 1.240 100 L HN 0.569 nan 8.230 nan 0.000 0.461 101 S N -1.015 114.740 115.700 0.091 0.000 2.579 101 S HA 0.064 4.535 4.470 0.002 0.000 0.275 101 S C 0.722 175.423 174.600 0.169 0.000 1.345 101 S CA -0.527 57.732 58.200 0.097 0.000 1.031 101 S CB 0.887 64.118 63.200 0.052 0.000 0.892 101 S HN 0.668 nan 8.310 nan 0.000 0.529 102 E N 1.631 121.912 120.200 0.136 0.000 2.118 102 E HA -0.189 4.162 4.350 0.002 0.000 0.195 102 E C 2.338 179.043 176.600 0.175 0.000 0.992 102 E CA 1.301 57.794 56.400 0.155 0.000 0.804 102 E CB -0.506 29.265 29.700 0.118 0.000 0.741 102 E HN 0.855 nan 8.360 nan 0.000 0.458 103 A N 1.510 124.414 122.820 0.140 0.000 1.940 103 A HA -0.265 4.056 4.320 0.002 0.000 0.219 103 A C 1.914 179.587 177.584 0.148 0.000 1.176 103 A CA 1.643 53.778 52.037 0.165 0.000 0.631 103 A CB -0.421 18.636 19.000 0.094 0.000 0.814 103 A HN 0.193 nan 8.150 nan 0.000 0.446 104 E N -1.271 118.955 120.200 0.043 0.000 2.106 104 E HA -0.195 4.156 4.350 0.002 0.000 0.192 104 E C 1.879 178.393 176.600 -0.144 0.000 0.984 104 E CA 1.405 57.763 56.400 -0.071 0.000 0.806 104 E CB -0.261 29.357 29.700 -0.136 0.000 0.750 104 E HN 0.828 nan 8.360 nan 0.000 0.458 105 H N -0.354 118.642 119.070 -0.123 0.000 2.357 105 H HA 0.006 4.562 4.556 0.001 0.000 0.301 105 H C 2.284 177.404 175.328 -0.348 0.000 1.082 105 H CA 1.519 57.383 56.048 -0.306 0.000 1.342 105 H CB 0.107 29.747 29.762 -0.204 0.000 1.389 105 H HN -0.018 nan 8.280 nan 0.000 0.511 106 S N -0.423 115.294 115.700 0.029 0.000 2.368 106 S HA -0.183 4.288 4.470 0.002 0.000 0.225 106 S C 1.712 176.224 174.600 -0.146 0.000 1.030 106 S CA 1.368 59.547 58.200 -0.035 0.000 0.999 106 S CB -0.227 63.126 63.200 0.255 0.000 0.844 106 S HN 0.543 nan 8.310 nan 0.000 0.459 107 H N 0.648 119.665 119.070 -0.088 0.000 2.353 107 H HA 0.025 4.583 4.556 0.003 0.000 0.300 107 H C 2.566 177.789 175.328 -0.174 0.000 1.090 107 H CA 1.476 57.473 56.048 -0.084 0.000 1.327 107 H CB -0.489 29.235 29.762 -0.063 0.000 1.383 107 H HN 0.287 nan 8.280 nan 0.000 0.508 108 S N -0.543 115.050 115.700 -0.178 0.000 2.356 108 S HA -0.155 4.316 4.470 0.002 0.000 0.223 108 S C 1.857 176.275 174.600 -0.304 0.000 1.032 108 S CA 1.135 59.162 58.200 -0.289 0.000 1.005 108 S CB -0.361 62.569 63.200 -0.450 0.000 0.867 108 S HN 0.259 nan 8.310 nan 0.000 0.449 109 F N 2.036 121.708 119.950 -0.463 0.000 2.134 109 F HA 0.084 4.613 4.527 0.003 0.000 0.299 109 F C 2.658 178.086 175.800 -0.620 0.000 1.097 109 F CA 0.636 58.254 58.000 -0.637 0.000 1.264 109 F CB -1.230 36.929 39.000 -1.401 0.000 1.001 109 F HN 0.276 nan 8.300 nan 0.000 0.479 110 A N -0.475 122.109 122.820 -0.394 0.000 1.940 110 A HA -0.252 4.069 4.320 0.002 0.000 0.219 110 A C 2.154 179.765 177.584 0.045 0.000 1.176 110 A CA 1.784 53.842 52.037 0.035 0.000 0.631 110 A CB -0.789 18.288 19.000 0.128 0.000 0.814 110 A HN 0.482 nan 8.150 nan 0.000 0.446 111 Q N -0.842 118.937 119.800 -0.035 0.000 2.119 111 Q HA -0.088 4.253 4.340 0.002 0.000 0.201 111 Q C 1.933 177.902 176.000 -0.051 0.000 0.972 111 Q CA 1.058 56.840 55.803 -0.035 0.000 0.847 111 Q CB -0.199 28.499 28.738 -0.066 0.000 0.903 111 Q HN 0.605 nan 8.270 nan 0.000 0.433 112 I N 0.880 121.400 120.570 -0.085 0.000 2.252 112 I HA -0.223 3.948 4.170 0.002 0.000 0.245 112 I C 2.327 178.358 176.117 -0.144 0.000 1.102 112 I CA 1.362 62.542 61.300 -0.199 0.000 1.385 112 I CB -1.150 36.622 38.000 -0.380 0.000 1.064 112 I HN 0.225 nan 8.210 nan 0.000 0.414 113 E N 1.572 121.851 120.200 0.132 0.000 2.085 113 E HA -0.174 4.177 4.350 0.002 0.000 0.194 113 E C 2.185 178.884 176.600 0.165 0.000 0.994 113 E CA 1.926 58.532 56.400 0.344 0.000 0.801 113 E CB -0.203 29.854 29.700 0.595 0.000 0.743 113 E HN 0.380 nan 8.360 nan 0.000 0.453 114 A N -0.013 122.872 122.820 0.108 0.000 1.897 114 A HA 0.067 4.388 4.320 0.002 0.000 0.215 114 A C 2.457 180.055 177.584 0.023 0.000 1.181 114 A CA 1.457 53.531 52.037 0.062 0.000 0.620 114 A CB -1.141 17.887 19.000 0.047 0.000 0.821 114 A HN 0.400 nan 8.150 nan 0.000 0.443 115 G N 0.286 109.080 108.800 -0.009 0.000 2.471 115 G HA2 -0.179 3.782 3.960 0.002 0.000 0.219 115 G HA3 -0.179 3.782 3.960 0.002 0.000 0.219 115 G C 1.599 176.474 174.900 -0.042 0.000 1.125 115 G CA 0.900 45.978 45.100 -0.036 0.000 0.775 115 G HN 0.748 nan 8.290 nan 0.000 0.548 116 R N -0.148 120.326 120.500 -0.043 0.000 2.276 116 R HA 0.366 4.707 4.340 0.002 0.000 0.196 116 R C 1.730 178.032 176.300 0.003 0.000 0.961 116 R CA 0.807 56.883 56.100 -0.041 0.000 1.024 116 R CB -0.409 29.850 30.300 -0.068 0.000 0.940 116 R HN 0.312 nan 8.270 nan 0.000 0.480 117 G N 2.274 111.086 108.800 0.020 0.000 2.602 117 G HA2 -0.445 3.516 3.960 0.002 0.000 0.310 117 G HA3 -0.445 3.516 3.960 0.002 0.000 0.310 117 G C 0.207 175.136 174.900 0.047 0.000 1.183 117 G CA 0.678 45.796 45.100 0.030 0.000 0.979 117 G HN 0.616 nan 8.290 nan 0.000 0.545 118 D N 0.492 120.916 120.400 0.039 0.000 2.431 118 D HA 0.251 4.892 4.640 0.002 0.000 0.213 118 D C 1.112 177.439 176.300 0.045 0.000 1.130 118 D CA -0.286 53.742 54.000 0.047 0.000 0.834 118 D CB -0.292 40.529 40.800 0.034 0.000 0.985 118 D HN 0.680 nan 8.370 nan 0.000 0.504 119 I N 2.094 122.686 120.570 0.036 0.000 2.598 119 I HA -0.010 4.161 4.170 0.002 0.000 0.284 119 I C 0.962 177.112 176.117 0.054 0.000 1.140 119 I CA -0.077 61.243 61.300 0.033 0.000 1.420 119 I CB 0.628 38.637 38.000 0.015 0.000 1.387 119 I HN 0.024 nan 8.210 nan 0.000 0.553 120 S N 7.644 123.381 115.700 0.061 0.000 2.585 120 S HA 0.745 5.216 4.470 0.002 0.000 0.277 120 S C -0.681 173.976 174.600 0.096 0.000 1.241 120 S CA -0.791 57.462 58.200 0.090 0.000 1.041 120 S CB 1.393 64.639 63.200 0.076 0.000 0.987 120 S HN 0.506 nan 8.310 nan 0.000 0.512 121 L N 2.173 123.484 121.223 0.147 0.000 2.371 121 L HA 0.546 4.888 4.340 0.002 0.000 0.262 121 L C 0.634 177.632 176.870 0.212 0.000 1.006 121 L CA -0.990 53.948 54.840 0.163 0.000 0.818 121 L CB 2.627 44.778 42.059 0.153 0.000 1.354 121 L HN 0.982 nan 8.230 nan 0.000 0.415 122 T N -2.791 111.887 114.554 0.205 0.000 2.754 122 T HA 0.085 4.436 4.350 0.002 0.000 0.286 122 T C 1.012 175.897 174.700 0.309 0.000 0.997 122 T CA -0.039 62.200 62.100 0.231 0.000 0.982 122 T CB 0.712 69.720 68.868 0.232 0.000 1.027 122 T HN 0.553 nan 8.240 nan 0.000 0.529 123 Y N 0.561 120.963 120.300 0.171 0.000 2.069 123 Y HA -0.202 4.349 4.550 0.002 0.000 0.278 123 Y C 2.023 178.117 175.900 0.323 0.000 1.175 123 Y CA 2.084 60.292 58.100 0.180 0.000 1.134 123 Y CB -0.448 38.094 38.460 0.138 0.000 0.965 123 Y HN 0.686 nan 8.280 nan 0.000 0.498 124 F N 1.034 121.219 119.950 0.392 0.000 2.206 124 F HA -0.048 4.480 4.527 0.001 0.000 0.298 124 F C 2.107 178.069 175.800 0.271 0.000 1.090 124 F CA 1.762 59.971 58.000 0.350 0.000 1.323 124 F CB -0.398 38.791 39.000 0.315 0.000 1.028 124 F HN 0.147 nan 8.300 nan 0.000 0.492 125 E N -0.547 119.796 120.200 0.237 0.000 2.077 125 E HA -0.238 4.113 4.350 0.002 0.000 0.193 125 E C 2.188 178.812 176.600 0.040 0.000 0.989 125 E CA 1.537 57.992 56.400 0.092 0.000 0.800 125 E CB -0.466 29.314 29.700 0.134 0.000 0.746 125 E HN 0.450 nan 8.360 nan 0.000 0.452 126 F N 0.925 120.872 119.950 -0.004 0.000 2.102 126 F HA -0.153 4.375 4.527 0.001 0.000 0.298 126 F C 2.388 178.210 175.800 0.037 0.000 1.105 126 F CA 1.532 59.536 58.000 0.008 0.000 1.239 126 F CB -0.418 38.574 39.000 -0.014 0.000 0.991 126 F HN 0.049 nan 8.300 nan 0.000 0.474 127 G N -1.171 107.789 108.800 0.266 0.000 2.440 127 G HA2 -0.271 3.690 3.960 0.002 0.000 0.218 127 G HA3 -0.271 3.690 3.960 0.002 0.000 0.218 127 G C 1.613 176.462 174.900 -0.084 0.000 1.154 127 G CA 1.546 46.801 45.100 0.259 0.000 0.767 127 G HN 0.342 nan 8.290 nan 0.000 0.552 128 T N 1.342 115.719 114.554 -0.295 0.000 2.737 128 T HA -0.010 4.341 4.350 0.002 0.000 0.265 128 T C 2.456 176.902 174.700 -0.425 0.000 1.038 128 T CA 0.971 62.744 62.100 -0.544 0.000 1.144 128 T CB -0.247 68.348 68.868 -0.456 0.000 0.866 128 T HN 0.165 nan 8.240 nan 0.000 0.434 129 L N 0.926 121.991 121.223 -0.263 0.000 2.042 129 L HA -0.124 4.217 4.340 0.002 0.000 0.210 129 L C 2.875 179.576 176.870 -0.282 0.000 1.076 129 L CA 1.140 55.834 54.840 -0.244 0.000 0.749 129 L CB -0.664 41.253 42.059 -0.236 0.000 0.893 129 L HN 0.276 nan 8.230 nan 0.000 0.432 130 S N -0.378 115.165 115.700 -0.262 0.000 2.368 130 S HA -0.160 4.311 4.470 0.002 0.000 0.224 130 S C 2.158 176.461 174.600 -0.496 0.000 1.029 130 S CA 1.175 59.157 58.200 -0.364 0.000 0.988 130 S CB -0.096 62.811 63.200 -0.488 0.000 0.838 130 S HN 0.434 nan 8.310 nan 0.000 0.462 131 A N 1.638 124.112 122.820 -0.577 0.000 1.883 131 A HA -0.006 4.315 4.320 0.002 0.000 0.217 131 A C 2.184 179.231 177.584 -0.895 0.000 1.186 131 A CA 1.567 53.086 52.037 -0.864 0.000 0.624 131 A CB -0.928 17.390 19.000 -1.136 0.000 0.822 131 A HN 0.580 nan 8.150 nan 0.000 0.444 132 L N -0.954 119.964 121.223 -0.508 0.000 2.079 132 L HA -0.267 4.074 4.340 0.002 0.000 0.210 132 L C 2.863 179.627 176.870 -0.177 0.000 1.081 132 L CA 1.856 56.579 54.840 -0.194 0.000 0.752 132 L CB -0.453 41.526 42.059 -0.134 0.000 0.896 132 L HN 0.600 nan 8.230 nan 0.000 0.433 133 Q N 0.511 120.151 119.800 -0.266 0.000 2.083 133 Q HA -0.141 4.200 4.340 0.002 0.000 0.198 133 Q C 2.175 178.032 176.000 -0.239 0.000 0.969 133 Q CA 1.453 57.125 55.803 -0.219 0.000 0.838 133 Q CB -0.195 28.401 28.738 -0.237 0.000 0.900 133 Q HN 0.446 nan 8.270 nan 0.000 0.436 134 L N -0.479 120.515 121.223 -0.380 0.000 2.083 134 L HA -0.122 4.219 4.340 0.002 0.000 0.209 134 L C 1.990 178.726 176.870 -0.224 0.000 1.083 134 L CA 0.847 55.458 54.840 -0.382 0.000 0.752 134 L CB -0.437 41.274 42.059 -0.580 0.000 0.899 134 L HN 0.241 nan 8.230 nan 0.000 0.433 135 F N 0.176 120.034 119.950 -0.153 0.000 2.113 135 F HA -0.162 4.364 4.527 -0.000 0.000 0.297 135 F C 2.580 178.319 175.800 -0.103 0.000 1.103 135 F CA 0.965 58.895 58.000 -0.116 0.000 1.248 135 F CB -0.834 38.099 39.000 -0.112 0.000 0.999 135 F HN -0.031 nan 8.300 nan 0.000 0.475 136 K N 0.447 120.896 120.400 0.082 0.000 2.074 136 K HA -0.260 4.061 4.320 0.002 0.000 0.209 136 K C 1.920 178.514 176.600 -0.010 0.000 1.048 136 K CA 1.921 58.215 56.287 0.012 0.000 0.926 136 K CB -0.255 32.229 32.500 -0.027 0.000 0.713 136 K HN 0.372 nan 8.250 nan 0.000 0.444 137 Q N -1.060 118.722 119.800 -0.030 0.000 2.297 137 Q HA -0.034 4.307 4.340 0.002 0.000 0.204 137 Q C 1.541 177.525 176.000 -0.027 0.000 0.962 137 Q CA 1.039 56.817 55.803 -0.042 0.000 0.879 137 Q CB 0.170 28.864 28.738 -0.074 0.000 0.947 137 Q HN 0.344 nan 8.270 nan 0.000 0.462 138 A N 0.264 123.083 122.820 -0.001 0.000 2.275 138 A HA 0.045 4.367 4.320 0.002 0.000 0.212 138 A C -0.149 177.433 177.584 -0.004 0.000 1.201 138 A CA -0.148 51.892 52.037 0.004 0.000 0.843 138 A CB 0.367 19.392 19.000 0.042 0.000 0.873 138 A HN 0.019 nan 8.150 nan 0.000 0.492 139 K N -0.483 119.911 120.400 -0.010 0.000 3.619 139 K HA -0.149 4.172 4.320 0.002 0.000 0.275 139 K C -0.615 175.965 176.600 -0.032 0.000 0.993 139 K CA 0.677 56.950 56.287 -0.023 0.000 0.787 139 K CB -2.603 29.884 32.500 -0.023 0.000 1.431 139 K HN 0.573 nan 8.250 nan 0.000 0.451 140 L N 0.213 121.410 121.223 -0.043 0.000 2.375 140 L HA 0.303 4.644 4.340 0.002 0.000 0.268 140 L C 1.621 178.436 176.870 -0.092 0.000 1.058 140 L CA -0.788 54.009 54.840 -0.072 0.000 0.803 140 L CB 0.733 42.728 42.059 -0.105 0.000 1.212 140 L HN 0.060 nan 8.230 nan 0.000 0.451 141 D N 0.270 120.608 120.400 -0.103 0.000 2.216 141 D HA 0.076 4.717 4.640 0.002 0.000 0.208 141 D C 0.051 176.246 176.300 -0.174 0.000 0.960 141 D CA 1.181 55.113 54.000 -0.113 0.000 0.861 141 D CB 0.839 41.585 40.800 -0.091 0.000 0.985 141 D HN 0.134 nan 8.370 nan 0.000 0.493 142 V N 1.088 120.872 119.914 -0.216 0.000 2.760 142 V HA 0.339 4.460 4.120 0.002 0.000 0.309 142 V C -0.418 175.467 176.094 -0.349 0.000 1.077 142 V CA -0.844 61.261 62.300 -0.325 0.000 0.910 142 V CB 3.097 34.709 31.823 -0.351 0.000 1.008 142 V HN -0.264 nan 8.190 nan 0.000 0.424 143 V N 5.326 124.995 119.914 -0.408 0.000 2.487 143 V HA 0.553 4.674 4.120 0.002 0.000 0.298 143 V C -0.507 175.395 176.094 -0.320 0.000 1.028 143 V CA -0.383 61.637 62.300 -0.467 0.000 0.860 143 V CB 1.877 33.384 31.823 -0.526 0.000 0.991 143 V HN 0.710 nan 8.190 nan 0.000 0.427 144 I N 6.074 126.511 120.570 -0.222 0.000 2.339 144 I HA 0.446 4.617 4.170 0.002 0.000 0.290 144 I C -0.604 175.559 176.117 0.077 0.000 0.994 144 I CA -0.259 61.039 61.300 -0.005 0.000 1.191 144 I CB 1.365 39.403 38.000 0.065 0.000 1.343 144 I HN 0.320 nan 8.210 nan 0.000 0.458 145 L N 6.558 127.873 121.223 0.154 0.000 2.294 145 L HA 0.418 4.759 4.340 0.002 0.000 0.283 145 L C 0.100 177.108 176.870 0.229 0.000 1.015 145 L CA -0.452 54.544 54.840 0.261 0.000 0.831 145 L CB 1.434 43.643 42.059 0.251 0.000 1.217 145 L HN 0.614 nan 8.230 nan 0.000 0.420 146 E N 3.290 123.613 120.200 0.206 0.000 2.194 146 E HA 0.255 4.606 4.350 0.002 0.000 0.284 146 E C -0.650 176.043 176.600 0.156 0.000 1.035 146 E CA -0.712 55.763 56.400 0.125 0.000 0.836 146 E CB 1.353 31.079 29.700 0.044 0.000 1.070 146 E HN 0.311 nan 8.360 nan 0.000 0.401 147 V N 4.908 124.907 119.914 0.142 0.000 2.694 147 V HA -0.026 4.095 4.120 0.002 0.000 0.306 147 V C 1.513 177.639 176.094 0.053 0.000 1.054 147 V CA 0.985 63.373 62.300 0.146 0.000 1.161 147 V CB 1.161 33.037 31.823 0.089 0.000 0.916 147 V HN 0.989 nan 8.190 nan 0.000 0.490 148 G N 4.670 113.465 108.800 -0.008 0.000 2.454 148 G HA2 0.084 4.045 3.960 0.002 0.000 0.214 148 G HA3 0.084 4.045 3.960 0.002 0.000 0.214 148 G C 0.239 174.945 174.900 -0.323 0.000 1.217 148 G CA 0.334 45.114 45.100 -0.533 0.000 0.799 148 G HN 0.472 nan 8.290 nan 0.000 0.538 149 L N -1.742 119.353 121.223 -0.214 0.000 2.472 149 L HA 0.548 4.889 4.340 0.002 0.000 0.260 149 L C 1.074 177.918 176.870 -0.044 0.000 0.963 149 L CA -0.192 54.578 54.840 -0.116 0.000 0.829 149 L CB 2.135 44.114 42.059 -0.133 0.000 1.348 149 L HN 0.595 nan 8.230 nan 0.000 0.408 150 G N 1.935 110.724 108.800 -0.019 0.000 2.677 150 G HA2 -0.130 3.831 3.960 0.002 0.000 0.321 150 G HA3 -0.130 3.831 3.960 0.002 0.000 0.321 150 G C 0.710 175.603 174.900 -0.011 0.000 1.181 150 G CA 0.672 45.767 45.100 -0.008 0.000 0.965 150 G HN 1.531 nan 8.290 nan 0.000 0.548 151 G N -1.743 107.057 108.800 0.001 0.000 4.373 151 G HA2 0.051 4.012 3.960 0.002 0.000 0.195 151 G HA3 0.051 4.012 3.960 0.002 0.000 0.195 151 G C 1.099 176.007 174.900 0.014 0.000 1.377 151 G CA 1.180 46.283 45.100 0.005 0.000 0.858 151 G HN 0.963 nan 8.290 nan 0.000 0.307 152 R N 0.468 120.963 120.500 -0.009 0.000 2.094 152 R HA 0.102 4.443 4.340 0.002 0.000 0.239 152 R C 1.679 177.998 176.300 0.031 0.000 1.137 152 R CA 1.879 57.981 56.100 0.004 0.000 0.943 152 R CB -0.364 29.934 30.300 -0.003 0.000 0.850 152 R HN 0.395 nan 8.270 nan 0.000 0.433 153 L N 0.436 121.681 121.223 0.038 0.000 2.741 153 L HA 0.199 4.540 4.340 0.002 0.000 0.237 153 L C -0.122 176.799 176.870 0.086 0.000 1.178 153 L CA -0.547 54.326 54.840 0.055 0.000 0.973 153 L CB 0.247 42.334 42.059 0.046 0.000 1.255 153 L HN 0.187 nan 8.230 nan 0.000 0.498 154 D N -0.039 120.421 120.400 0.099 0.000 2.341 154 D HA 0.234 4.875 4.640 0.002 0.000 0.245 154 D C 1.255 177.689 176.300 0.223 0.000 1.106 154 D CA 0.403 54.505 54.000 0.169 0.000 0.905 154 D CB 1.709 42.604 40.800 0.158 0.000 1.202 154 D HN 0.111 nan 8.370 nan 0.000 0.426 155 A N 2.019 125.046 122.820 0.346 0.000 1.972 155 A HA -0.160 4.161 4.320 0.002 0.000 0.219 155 A C 2.064 179.760 177.584 0.188 0.000 1.169 155 A CA 2.075 54.256 52.037 0.240 0.000 0.635 155 A CB -1.169 17.950 19.000 0.199 0.000 0.810 155 A HN 0.762 nan 8.150 nan 0.000 0.446 156 T N -2.140 112.583 114.554 0.283 0.000 2.929 156 T HA -0.135 4.216 4.350 0.002 0.000 0.271 156 T C 1.393 176.187 174.700 0.156 0.000 1.085 156 T CA 1.484 63.722 62.100 0.230 0.000 1.125 156 T CB -0.528 68.532 68.868 0.320 0.000 0.874 156 T HN 0.374 nan 8.240 nan 0.000 0.494 157 N N 1.393 120.177 118.700 0.140 0.000 2.515 157 N HA 0.105 4.846 4.740 0.002 0.000 0.191 157 N C 1.510 177.067 175.510 0.079 0.000 1.182 157 N CA 0.193 53.304 53.050 0.101 0.000 0.879 157 N CB -0.621 37.917 38.487 0.085 0.000 0.984 157 N HN 0.823 nan 8.380 nan 0.000 0.453 158 I N -3.309 117.304 120.570 0.071 0.000 2.928 158 I HA 0.084 4.255 4.170 0.002 0.000 0.266 158 I C -0.070 176.072 176.117 0.042 0.000 1.234 158 I CA 0.213 61.541 61.300 0.048 0.000 1.483 158 I CB -0.107 37.911 38.000 0.030 0.000 1.097 158 I HN -0.252 nan 8.210 nan 0.000 0.455 159 V N 3.077 123.022 119.914 0.052 0.000 2.509 159 V HA 0.204 4.325 4.120 0.002 0.000 0.284 159 V C -0.442 175.686 176.094 0.057 0.000 1.047 159 V CA -0.377 61.951 62.300 0.046 0.000 0.952 159 V CB 1.148 33.000 31.823 0.047 0.000 0.988 159 V HN 0.157 nan 8.190 nan 0.000 0.469 160 D N 3.023 123.452 120.400 0.048 0.000 2.325 160 D HA 0.273 4.914 4.640 0.002 0.000 0.251 160 D C 0.365 176.705 176.300 0.067 0.000 1.196 160 D CA 0.192 54.227 54.000 0.059 0.000 0.866 160 D CB 1.330 42.157 40.800 0.046 0.000 1.101 160 D HN 0.693 nan 8.370 nan 0.000 0.476 161 S N 1.389 117.148 115.700 0.097 0.000 2.632 161 S HA 0.236 4.707 4.470 0.002 0.000 0.271 161 S C 0.719 175.400 174.600 0.134 0.000 1.260 161 S CA -0.711 57.562 58.200 0.121 0.000 1.010 161 S CB 1.953 65.254 63.200 0.168 0.000 0.965 161 S HN 0.272 nan 8.310 nan 0.000 0.534 162 D N 0.119 120.616 120.400 0.163 0.000 2.213 162 D HA 0.107 4.748 4.640 0.002 0.000 0.205 162 D C 0.025 176.461 176.300 0.227 0.000 0.961 162 D CA 1.038 55.145 54.000 0.179 0.000 0.853 162 D CB 0.288 41.186 40.800 0.164 0.000 0.967 162 D HN 0.323 nan 8.370 nan 0.000 0.496 163 V N 0.566 120.669 119.914 0.315 0.000 2.760 163 V HA 0.605 4.726 4.120 0.002 0.000 0.309 163 V C -0.610 175.613 176.094 0.215 0.000 1.077 163 V CA -0.970 61.446 62.300 0.194 0.000 0.910 163 V CB 2.016 33.854 31.823 0.025 0.000 1.008 163 V HN 0.085 nan 8.190 nan 0.000 0.424 164 A N 3.041 125.982 122.820 0.200 0.000 2.356 164 A HA 1.052 5.373 4.320 0.002 0.000 0.323 164 A C -0.336 177.426 177.584 0.296 0.000 1.119 164 A CA -0.188 52.016 52.037 0.277 0.000 0.790 164 A CB 1.874 21.120 19.000 0.410 0.000 1.273 164 A HN 1.664 nan 8.150 nan 0.000 0.452 165 A N 0.985 123.978 122.820 0.289 0.000 2.498 165 A HA 0.784 5.105 4.320 0.002 0.000 0.298 165 A C -1.114 176.629 177.584 0.265 0.000 1.075 165 A CA -0.401 51.804 52.037 0.280 0.000 0.714 165 A CB 0.997 20.093 19.000 0.159 0.000 1.299 165 A HN 0.748 nan 8.150 nan 0.000 0.407 166 I N 1.895 122.633 120.570 0.281 0.000 2.418 166 I HA 0.276 4.447 4.170 0.002 0.000 0.287 166 I C 1.417 177.640 176.117 0.178 0.000 1.008 166 I CA -0.375 61.036 61.300 0.184 0.000 1.104 166 I CB 2.366 40.472 38.000 0.176 0.000 1.264 166 I HN 0.925 nan 8.210 nan 0.000 0.438 167 T N 0.778 115.406 114.554 0.124 0.000 2.937 167 T HA 0.080 4.431 4.350 0.002 0.000 0.260 167 T C 0.639 175.404 174.700 0.108 0.000 1.051 167 T CA 0.594 62.767 62.100 0.122 0.000 1.141 167 T CB 0.086 69.001 68.868 0.078 0.000 0.879 167 T HN 0.655 nan 8.240 nan 0.000 0.459 168 S N -0.070 115.662 115.700 0.055 0.000 2.586 168 S HA 0.595 5.066 4.470 0.002 0.000 0.277 168 S C -1.882 172.671 174.600 -0.078 0.000 1.131 168 S CA -1.231 56.963 58.200 -0.009 0.000 0.848 168 S CB 1.229 64.412 63.200 -0.027 0.000 1.091 168 S HN 0.188 nan 8.310 nan 0.000 0.453 169 I N 1.800 122.285 120.570 -0.141 0.000 2.418 169 I HA 0.857 5.028 4.170 0.002 0.000 0.287 169 I C 0.223 176.181 176.117 -0.266 0.000 1.008 169 I CA -0.315 60.895 61.300 -0.149 0.000 1.104 169 I CB 0.868 38.815 38.000 -0.089 0.000 1.264 169 I HN 1.198 nan 8.210 nan 0.000 0.438 170 A N 5.965 128.641 122.820 -0.240 0.000 2.601 170 A HA 0.763 5.084 4.320 0.002 0.000 0.291 170 A C -1.872 175.635 177.584 -0.128 0.000 1.075 170 A CA -0.554 51.341 52.037 -0.236 0.000 0.671 170 A CB 1.302 20.058 19.000 -0.408 0.000 1.277 170 A HN 0.393 nan 8.150 nan 0.000 0.417 171 L N 1.327 122.496 121.223 -0.090 0.000 2.260 171 L HA 0.405 4.747 4.340 0.002 0.000 0.289 171 L C 0.720 177.620 176.870 0.051 0.000 1.057 171 L CA 0.372 55.191 54.840 -0.034 0.000 0.811 171 L CB 0.990 43.002 42.059 -0.079 0.000 1.184 171 L HN 0.867 nan 8.230 nan 0.000 0.429 172 D N 0.438 120.870 120.400 0.053 0.000 2.360 172 D HA 0.021 4.662 4.640 0.002 0.000 0.210 172 D C 0.355 176.389 176.300 -0.442 0.000 1.047 172 D CA 0.626 54.536 54.000 -0.150 0.000 0.854 172 D CB 0.387 41.066 40.800 -0.201 0.000 0.936 172 D HN 0.433 nan 8.370 nan 0.000 0.514 173 H N -1.099 118.097 119.070 0.211 0.000 2.824 173 H HA 0.332 4.889 4.556 0.002 0.000 0.345 173 H C 0.300 175.709 175.328 0.136 0.000 1.252 173 H CA -0.477 55.599 56.048 0.046 0.000 1.246 173 H CB 0.926 30.550 29.762 -0.229 0.000 1.908 173 H HN -0.033 nan 8.280 nan 0.000 0.601 174 T N -0.768 113.883 114.554 0.162 0.000 2.828 174 T HA 0.061 4.412 4.350 0.002 0.000 0.290 174 T C 0.108 174.951 174.700 0.239 0.000 1.019 174 T CA -0.978 61.218 62.100 0.160 0.000 1.031 174 T CB 0.305 69.234 68.868 0.102 0.000 1.001 174 T HN 0.296 nan 8.240 nan 0.000 0.531 175 D N 0.397 120.950 120.400 0.255 0.000 2.548 175 D HA 0.156 4.797 4.640 0.002 0.000 0.231 175 D C -0.713 175.814 176.300 0.377 0.000 1.142 175 D CA 0.754 54.939 54.000 0.309 0.000 0.866 175 D CB 0.192 41.107 40.800 0.192 0.000 1.190 175 D HN 0.660 nan 8.370 nan 0.000 0.469 176 W N 1.698 123.089 121.300 0.150 0.000 3.419 176 W HA 0.250 4.912 4.660 0.002 0.000 0.298 176 W C -0.967 175.617 176.519 0.108 0.000 1.260 176 W CA -1.013 56.373 57.345 0.069 0.000 1.199 176 W CB 0.686 30.119 29.460 -0.046 0.000 1.349 176 W HN 0.307 nan 8.180 nan 0.000 0.557 177 L N 3.170 124.272 121.223 -0.202 0.000 2.525 177 L HA 0.521 4.862 4.340 0.002 0.000 0.278 177 L C 1.109 178.005 176.870 0.043 0.000 1.218 177 L CA 1.140 55.899 54.840 -0.135 0.000 0.878 177 L CB 0.220 42.100 42.059 -0.298 0.000 1.127 177 L HN 1.206 nan 8.230 nan 0.000 0.492 178 G N 2.126 110.981 108.800 0.091 0.000 2.166 178 G HA2 -0.368 3.593 3.960 0.002 0.000 0.260 178 G HA3 -0.368 3.593 3.960 0.002 0.000 0.260 178 G C -0.216 174.840 174.900 0.259 0.000 0.986 178 G CA 0.647 45.832 45.100 0.141 0.000 0.683 178 G HN 1.062 nan 8.290 nan 0.000 0.527 179 Y N 2.127 122.531 120.300 0.173 0.000 2.402 179 Y HA 0.535 5.086 4.550 0.002 0.000 0.332 179 Y C -0.051 175.917 175.900 0.114 0.000 0.960 179 Y CA -0.849 57.358 58.100 0.180 0.000 1.228 179 Y CB 0.861 39.482 38.460 0.269 0.000 1.120 179 Y HN 0.411 nan 8.280 nan 0.000 0.491 180 D N 2.719 122.993 120.400 -0.210 0.000 2.838 180 D HA 0.284 4.925 4.640 0.002 0.000 0.334 180 D C 0.359 176.522 176.300 -0.230 0.000 1.315 180 D CA -0.780 53.077 54.000 -0.239 0.000 0.917 180 D CB 0.734 41.488 40.800 -0.076 0.000 1.435 180 D HN 0.346 nan 8.370 nan 0.000 0.517 181 R N -0.539 119.867 120.500 -0.157 0.000 2.115 181 R HA -0.023 4.318 4.340 0.002 0.000 0.230 181 R C 1.451 177.707 176.300 -0.073 0.000 1.111 181 R CA 1.070 57.098 56.100 -0.120 0.000 0.976 181 R CB -0.101 30.147 30.300 -0.086 0.000 0.870 181 R HN 0.469 nan 8.270 nan 0.000 0.445 182 E N 0.520 120.690 120.200 -0.049 0.000 2.072 182 E HA -0.132 4.219 4.350 0.002 0.000 0.191 182 E C 2.133 178.728 176.600 -0.010 0.000 0.985 182 E CA 1.762 58.149 56.400 -0.020 0.000 0.801 182 E CB -0.161 29.535 29.700 -0.007 0.000 0.750 182 E HN 0.338 nan 8.360 nan 0.000 0.452 183 S N 0.793 116.490 115.700 -0.004 0.000 2.387 183 S HA -0.065 4.406 4.470 0.002 0.000 0.226 183 S C 2.261 176.877 174.600 0.027 0.000 1.026 183 S CA 0.588 58.808 58.200 0.032 0.000 0.972 183 S CB -0.552 62.701 63.200 0.089 0.000 0.814 183 S HN 0.119 nan 8.310 nan 0.000 0.477 184 I N 2.597 123.161 120.570 -0.009 0.000 2.142 184 I HA -0.086 4.085 4.170 0.002 0.000 0.240 184 I C 2.975 179.082 176.117 -0.018 0.000 1.078 184 I CA 1.311 62.607 61.300 -0.007 0.000 1.343 184 I CB -1.118 36.843 38.000 -0.065 0.000 1.046 184 I HN 0.473 nan 8.210 nan 0.000 0.405 185 G N 0.560 109.343 108.800 -0.029 0.000 2.476 185 G HA2 -0.325 3.636 3.960 0.002 0.000 0.218 185 G HA3 -0.325 3.636 3.960 0.002 0.000 0.218 185 G C 1.764 176.645 174.900 -0.032 0.000 1.164 185 G CA 1.022 46.107 45.100 -0.025 0.000 0.768 185 G HN 0.308 nan 8.290 nan 0.000 0.560 186 R N 0.078 120.569 120.500 -0.015 0.000 2.091 186 R HA -0.102 4.239 4.340 0.002 0.000 0.238 186 R C 2.401 178.680 176.300 -0.035 0.000 1.136 186 R CA 1.644 57.736 56.100 -0.014 0.000 0.959 186 R CB -0.181 30.124 30.300 0.008 0.000 0.856 186 R HN 0.206 nan 8.270 nan 0.000 0.437 187 E N 0.898 121.084 120.200 -0.023 0.000 2.072 187 E HA -0.141 4.210 4.350 0.002 0.000 0.191 187 E C 1.886 178.443 176.600 -0.071 0.000 0.985 187 E CA 1.244 57.628 56.400 -0.027 0.000 0.801 187 E CB -0.071 29.630 29.700 0.002 0.000 0.750 187 E HN 0.400 nan 8.360 nan 0.000 0.452 188 K N 0.530 120.877 120.400 -0.089 0.000 2.103 188 K HA -0.051 4.270 4.320 0.002 0.000 0.207 188 K C 2.027 178.425 176.600 -0.337 0.000 1.048 188 K CA 1.209 57.407 56.287 -0.148 0.000 0.930 188 K CB -0.157 32.279 32.500 -0.106 0.000 0.716 188 K HN 0.044 nan 8.250 nan 0.000 0.444 189 A N 1.327 123.905 122.820 -0.403 0.000 2.172 189 A HA -0.037 4.284 4.320 0.002 0.000 0.216 189 A C 2.236 179.468 177.584 -0.587 0.000 1.154 189 A CA 1.379 52.931 52.037 -0.809 0.000 0.701 189 A CB -0.816 18.012 19.000 -0.287 0.000 0.789 189 A HN 0.423 nan 8.150 nan 0.000 0.465 190 G N -0.108 108.527 108.800 -0.275 0.000 2.535 190 G HA2 -0.050 3.911 3.960 0.002 0.000 0.218 190 G HA3 -0.050 3.911 3.960 0.002 0.000 0.218 190 G C 1.337 176.177 174.900 -0.100 0.000 1.122 190 G CA 1.227 46.252 45.100 -0.125 0.000 0.769 190 G HN 0.984 nan 8.290 nan 0.000 0.549 191 V N -2.834 116.969 119.914 -0.186 0.000 3.380 191 V HA 0.301 4.422 4.120 0.002 0.000 0.268 191 V C 0.977 177.133 176.094 0.104 0.000 1.168 191 V CA -0.463 61.812 62.300 -0.042 0.000 1.156 191 V CB -1.034 30.778 31.823 -0.018 0.000 0.785 191 V HN -0.007 nan 8.190 nan 0.000 0.487 192 F N 1.689 121.670 119.950 0.051 0.000 2.440 192 F HA 0.711 5.239 4.527 0.001 0.000 0.323 192 F C 1.013 176.837 175.800 0.040 0.000 1.192 192 F CA -0.989 57.037 58.000 0.043 0.000 1.252 192 F CB 0.165 39.181 39.000 0.026 0.000 1.214 192 F HN 0.041 nan 8.300 nan 0.000 0.578 193 R N -0.311 120.335 120.500 0.244 0.000 2.673 193 R HA 0.390 4.732 4.340 0.002 0.000 0.281 193 R C -0.363 175.987 176.300 0.083 0.000 0.991 193 R CA -0.971 55.210 56.100 0.135 0.000 0.896 193 R CB 1.581 31.950 30.300 0.115 0.000 1.201 193 R HN 0.768 nan 8.270 nan 0.000 0.457 194 G N -0.225 108.614 108.800 0.064 0.000 2.272 194 G HA2 0.300 4.261 3.960 0.002 0.000 0.247 194 G HA3 0.300 4.261 3.960 0.002 0.000 0.247 194 G C 0.954 175.870 174.900 0.027 0.000 1.272 194 G CA 0.838 45.960 45.100 0.036 0.000 0.921 194 G HN 0.815 nan 8.290 nan 0.000 0.495 195 G N 1.233 110.038 108.800 0.009 0.000 2.162 195 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 195 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 195 G C 0.430 175.344 174.900 0.023 0.000 0.976 195 G CA 0.783 45.892 45.100 0.014 0.000 0.655 195 G HN 0.778 nan 8.290 nan 0.000 0.533 196 K N -0.017 120.391 120.400 0.015 0.000 2.328 196 K HA 0.570 4.891 4.320 0.002 0.000 0.246 196 K C -2.915 173.682 176.600 -0.006 0.000 0.955 196 K CA -2.292 54.017 56.287 0.036 0.000 0.817 196 K CB 1.978 34.519 32.500 0.067 0.000 1.208 196 K HN -0.082 nan 8.250 nan 0.000 0.432 197 P HA 0.104 nan 4.420 nan 0.000 0.271 197 P C -1.149 176.095 177.300 -0.094 0.000 1.220 197 P CA -0.103 63.022 63.100 0.042 0.000 0.768 197 P CB 0.543 32.327 31.700 0.140 0.000 0.848 198 A N 3.845 126.475 122.820 -0.317 0.000 2.328 198 A HA 0.450 4.771 4.320 0.002 0.000 0.318 198 A C -0.526 176.866 177.584 -0.320 0.000 1.347 198 A CA -0.574 51.071 52.037 -0.654 0.000 0.842 198 A CB 0.343 18.327 19.000 -1.693 0.000 1.148 198 A HN 0.333 nan 8.150 nan 0.000 0.499 199 V N 3.339 123.257 119.914 0.007 0.000 2.407 199 V HA 0.340 4.461 4.120 0.002 0.000 0.278 199 V C -0.156 176.137 176.094 0.331 0.000 1.037 199 V CA -0.283 62.163 62.300 0.243 0.000 0.900 199 V CB 1.470 33.436 31.823 0.239 0.000 0.983 199 V HN 0.570 nan 8.190 nan 0.000 0.459 200 V N 4.429 124.586 119.914 0.404 0.000 2.350 200 V HA 0.458 4.579 4.120 0.002 0.000 0.285 200 V C 1.074 177.417 176.094 0.415 0.000 1.014 200 V CA 0.061 62.572 62.300 0.351 0.000 0.831 200 V CB 1.306 33.260 31.823 0.218 0.000 1.000 200 V HN 0.942 nan 8.190 nan 0.000 0.433 201 G N 3.174 112.224 108.800 0.415 0.000 3.042 201 G HA2 0.035 3.997 3.960 0.002 0.000 0.212 201 G HA3 0.035 3.997 3.960 0.002 0.000 0.212 201 G C 0.456 175.500 174.900 0.239 0.000 1.166 201 G CA -0.015 45.355 45.100 0.450 0.000 0.767 201 G HN 0.642 nan 8.290 nan 0.000 0.546 202 E N 1.758 122.050 120.200 0.153 0.000 2.223 202 E HA 0.258 4.609 4.350 0.002 0.000 0.282 202 E C -1.196 175.427 176.600 0.038 0.000 1.046 202 E CA -2.461 53.993 56.400 0.089 0.000 0.857 202 E CB 1.691 31.426 29.700 0.058 0.000 1.055 202 E HN 0.038 nan 8.360 nan 0.000 0.409 203 P HA -0.012 nan 4.420 nan 0.000 0.224 203 P C -0.223 177.064 177.300 -0.022 0.000 1.157 203 P CA 0.560 63.646 63.100 -0.024 0.000 0.799 203 P CB 0.345 32.035 31.700 -0.016 0.000 0.809 204 D N 0.276 120.675 120.400 -0.002 0.000 2.557 204 D HA 0.161 4.802 4.640 0.002 0.000 0.236 204 D C -0.365 175.930 176.300 -0.007 0.000 1.154 204 D CA -0.505 53.491 54.000 -0.008 0.000 0.985 204 D CB -0.686 40.114 40.800 -0.000 0.000 1.010 204 D HN -0.034 nan 8.370 nan 0.000 0.516 205 M N 3.275 122.871 119.600 -0.007 0.000 2.162 205 M HA 0.337 4.818 4.480 0.002 0.000 0.356 205 M C -2.243 174.058 176.300 0.002 0.000 1.303 205 M CA -1.254 54.050 55.300 0.006 0.000 1.116 205 M CB 1.057 33.665 32.600 0.013 0.000 1.632 205 M HN 0.057 nan 8.290 nan 0.000 0.469 206 P HA 0.045 nan 4.420 nan 0.000 0.272 206 P C -0.599 176.707 177.300 0.010 0.000 1.230 206 P CA -0.026 63.073 63.100 -0.001 0.000 0.788 206 P CB 0.605 32.300 31.700 -0.009 0.000 0.949 207 Q N 1.961 121.765 119.800 0.006 0.000 2.224 207 Q HA -0.142 4.199 4.340 0.002 0.000 0.203 207 Q C 1.843 177.855 176.000 0.020 0.000 0.970 207 Q CA 2.161 57.971 55.803 0.011 0.000 0.865 207 Q CB -0.941 27.800 28.738 0.005 0.000 0.922 207 Q HN 0.518 nan 8.270 nan 0.000 0.445 208 S N -0.630 115.082 115.700 0.019 0.000 2.419 208 S HA -0.132 4.339 4.470 0.002 0.000 0.233 208 S C 1.913 176.539 174.600 0.043 0.000 1.016 208 S CA 1.090 59.305 58.200 0.024 0.000 0.974 208 S CB -0.557 62.653 63.200 0.016 0.000 0.786 208 S HN 0.468 nan 8.310 nan 0.000 0.492 209 I N 2.253 122.856 120.570 0.056 0.000 2.179 209 I HA -0.177 3.994 4.170 0.002 0.000 0.242 209 I C 3.089 179.295 176.117 0.148 0.000 1.088 209 I CA 1.252 62.622 61.300 0.117 0.000 1.357 209 I CB -0.714 37.369 38.000 0.138 0.000 1.051 209 I HN 0.424 nan 8.210 nan 0.000 0.409 210 A N 0.515 123.384 122.820 0.083 0.000 1.902 210 A HA -0.240 4.081 4.320 0.002 0.000 0.217 210 A C 1.925 179.535 177.584 0.043 0.000 1.181 210 A CA 2.068 54.132 52.037 0.046 0.000 0.623 210 A CB -0.596 18.411 19.000 0.012 0.000 0.818 210 A HN 0.365 nan 8.150 nan 0.000 0.443 211 D N -0.269 120.156 120.400 0.042 0.000 2.117 211 D HA -0.106 4.535 4.640 0.002 0.000 0.197 211 D C 2.041 178.372 176.300 0.050 0.000 0.987 211 D CA 1.495 55.516 54.000 0.035 0.000 0.829 211 D CB -0.463 40.354 40.800 0.027 0.000 0.961 211 D HN 0.238 nan 8.370 nan 0.000 0.460 212 V N 1.294 121.253 119.914 0.075 0.000 2.379 212 V HA -0.161 3.960 4.120 0.002 0.000 0.245 212 V C 2.510 178.688 176.094 0.140 0.000 1.044 212 V CA 1.539 63.894 62.300 0.092 0.000 1.036 212 V CB -0.696 31.174 31.823 0.079 0.000 0.664 212 V HN 0.166 nan 8.190 nan 0.000 0.453 213 A N 0.212 123.145 122.820 0.187 0.000 1.908 213 A HA -0.172 4.149 4.320 0.002 0.000 0.218 213 A C 2.437 180.043 177.584 0.036 0.000 1.181 213 A CA 2.243 54.364 52.037 0.139 0.000 0.627 213 A CB -0.820 18.186 19.000 0.009 0.000 0.818 213 A HN 0.564 nan 8.150 nan 0.000 0.445 214 A N -0.271 122.561 122.820 0.020 0.000 1.877 214 A HA -0.195 4.126 4.320 0.002 0.000 0.216 214 A C 1.911 179.504 177.584 0.015 0.000 1.186 214 A CA 1.772 53.810 52.037 0.002 0.000 0.620 214 A CB -0.613 18.387 19.000 0.000 0.000 0.822 214 A HN 0.632 nan 8.150 nan 0.000 0.443 215 E N -0.274 119.944 120.200 0.030 0.000 2.085 215 E HA -0.151 4.200 4.350 0.002 0.000 0.194 215 E C 1.790 178.411 176.600 0.035 0.000 0.994 215 E CA 1.281 57.699 56.400 0.031 0.000 0.801 215 E CB -0.259 29.462 29.700 0.036 0.000 0.743 215 E HN 0.632 nan 8.360 nan 0.000 0.453 216 L N -0.748 120.505 121.223 0.051 0.000 2.418 216 L HA 0.094 4.435 4.340 0.002 0.000 0.218 216 L C 1.410 178.300 176.870 0.034 0.000 1.125 216 L CA 0.398 55.271 54.840 0.055 0.000 0.835 216 L CB -0.152 41.966 42.059 0.098 0.000 0.953 216 L HN 0.319 nan 8.230 nan 0.000 0.454 217 G N 0.583 109.391 108.800 0.014 0.000 2.176 217 G HA2 -0.266 3.695 3.960 0.002 0.000 0.252 217 G HA3 -0.266 3.695 3.960 0.002 0.000 0.252 217 G C 0.346 175.227 174.900 -0.032 0.000 1.024 217 G CA 0.156 45.250 45.100 -0.009 0.000 0.755 217 G HN 0.514 nan 8.290 nan 0.000 0.507 218 A N -0.923 121.868 122.820 -0.047 0.000 2.332 218 A HA 0.720 5.041 4.320 0.002 0.000 0.258 218 A C 0.439 177.890 177.584 -0.220 0.000 1.087 218 A CA 0.068 52.035 52.037 -0.117 0.000 0.802 218 A CB 0.460 19.368 19.000 -0.153 0.000 1.042 218 A HN 0.449 nan 8.150 nan 0.000 0.489 219 Q N 0.231 119.854 119.800 -0.295 0.000 2.349 219 Q HA 0.459 4.800 4.340 0.002 0.000 0.254 219 Q C -0.901 174.605 176.000 -0.823 0.000 0.980 219 Q CA -0.055 55.449 55.803 -0.499 0.000 0.924 219 Q CB 1.209 29.689 28.738 -0.430 0.000 1.209 219 Q HN 0.559 nan 8.270 nan 0.000 0.445 220 L N 4.170 124.956 121.223 -0.727 0.000 2.313 220 L HA 0.293 4.635 4.340 0.002 0.000 0.282 220 L C -1.499 174.952 176.870 -0.699 0.000 1.092 220 L CA 0.065 54.537 54.840 -0.613 0.000 0.831 220 L CB 0.098 41.955 42.059 -0.336 0.000 1.159 220 L HN 0.510 nan 8.230 nan 0.000 0.442 221 Y N 5.017 125.214 120.300 -0.171 0.000 2.447 221 Y HA 0.529 5.081 4.550 0.002 0.000 0.325 221 Y C 0.060 176.080 175.900 0.200 0.000 0.976 221 Y CA -0.704 57.381 58.100 -0.025 0.000 1.280 221 Y CB 0.812 39.079 38.460 -0.322 0.000 1.104 221 Y HN 0.457 nan 8.280 nan 0.000 0.486 222 R N 1.660 122.247 120.500 0.145 0.000 2.474 222 R HA 0.467 4.808 4.340 0.002 0.000 0.295 222 R C 0.035 176.022 176.300 -0.521 0.000 0.980 222 R CA -1.178 54.890 56.100 -0.054 0.000 0.934 222 R CB 1.601 31.850 30.300 -0.085 0.000 1.101 222 R HN 0.609 nan 8.270 nan 0.000 0.469 223 R N 2.009 122.021 120.500 -0.814 0.000 2.585 223 R HA -0.152 4.189 4.340 0.002 0.000 0.275 223 R C -0.486 175.469 176.300 -0.576 0.000 1.018 223 R CA 0.770 56.138 56.100 -1.221 0.000 1.072 223 R CB 0.217 30.021 30.300 -0.826 0.000 0.953 223 R HN 0.707 nan 8.270 nan 0.000 0.419 224 D N 1.293 121.387 120.400 -0.509 0.000 2.946 224 D HA -0.176 4.465 4.640 0.002 0.000 0.202 224 D C 0.409 176.588 176.300 -0.202 0.000 1.068 224 D CA 1.282 55.114 54.000 -0.280 0.000 1.011 224 D CB -0.921 39.755 40.800 -0.206 0.000 1.105 224 D HN 0.352 nan 8.370 nan 0.000 0.425 225 V N -0.444 119.343 119.914 -0.212 0.000 3.264 225 V HA 0.299 4.420 4.120 0.002 0.000 0.217 225 V C 2.232 178.298 176.094 -0.047 0.000 1.236 225 V CA 1.072 63.309 62.300 -0.104 0.000 1.287 225 V CB -0.257 31.521 31.823 -0.074 0.000 1.241 225 V HN 0.231 nan 8.190 nan 0.000 0.518 226 A N 0.026 122.848 122.820 0.003 0.000 2.030 226 A HA 0.147 4.468 4.320 0.002 0.000 0.215 226 A C 0.805 178.531 177.584 0.236 0.000 1.164 226 A CA 0.755 52.918 52.037 0.211 0.000 0.697 226 A CB -0.023 19.280 19.000 0.505 0.000 0.827 226 A HN 0.738 nan 8.150 nan 0.000 0.457 227 W N -0.925 120.393 121.300 0.031 0.000 3.137 227 W HA 0.646 5.308 4.660 0.003 0.000 0.324 227 W C -1.165 175.279 176.519 -0.124 0.000 1.253 227 W CA -0.625 56.621 57.345 -0.165 0.000 1.183 227 W CB 0.398 29.766 29.460 -0.152 0.000 1.424 227 W HN 0.167 nan 8.180 nan 0.000 0.566 228 K N 0.694 121.098 120.400 0.006 0.000 2.617 228 K HA 0.783 5.104 4.320 0.002 0.000 0.293 228 K C -1.941 174.781 176.600 0.204 0.000 1.034 228 K CA -0.712 55.590 56.287 0.026 0.000 0.884 228 K CB 2.551 34.974 32.500 -0.128 0.000 1.541 228 K HN 0.673 nan 8.250 nan 0.000 0.409 229 F N -1.481 118.557 119.950 0.148 0.000 2.686 229 F HA 0.748 5.277 4.527 0.003 0.000 0.311 229 F C -1.611 174.339 175.800 0.250 0.000 1.128 229 F CA -0.604 57.577 58.000 0.303 0.000 0.946 229 F CB 1.938 41.319 39.000 0.635 0.000 1.336 229 F HN 0.777 nan 8.300 nan 0.000 0.457 230 S N 1.173 117.130 115.700 0.428 0.000 2.533 230 S HA 0.565 5.036 4.470 0.002 0.000 0.271 230 S C -1.104 173.685 174.600 0.315 0.000 1.143 230 S CA -0.121 58.212 58.200 0.221 0.000 0.891 230 S CB 1.644 64.930 63.200 0.143 0.000 1.105 230 S HN 1.688 nan 8.310 nan 0.000 0.468 247 G N 0.555 109.399 108.800 0.073 0.000 2.508 247 G HA2 0.058 4.019 3.960 0.002 0.000 0.220 247 G HA3 0.058 4.019 3.960 0.002 0.000 0.220 247 G C -1.290 173.686 174.900 0.127 0.000 1.287 247 G CA 0.316 45.490 45.100 0.124 0.000 0.916 247 G HN 1.156 nan 8.290 nan 0.000 0.574 248 W N -0.561 120.617 121.300 -0.203 0.000 2.988 248 W HA 0.775 5.435 4.660 -0.000 0.000 0.355 248 W C -1.372 175.006 176.519 -0.235 0.000 1.233 248 W CA -0.764 56.410 57.345 -0.286 0.000 1.176 248 W CB 0.471 29.920 29.460 -0.018 0.000 1.477 248 W HN 0.883 nan 8.180 nan 0.000 0.582 249 H N 0.189 119.408 119.070 0.249 0.000 2.679 249 H HA 0.342 4.899 4.556 0.002 0.000 0.360 249 H C -1.741 173.733 175.328 0.243 0.000 1.105 249 H CA -0.800 55.292 56.048 0.073 0.000 1.196 249 H CB 2.398 32.223 29.762 0.106 0.000 1.636 249 H HN 0.605 nan 8.280 nan 0.000 0.531 250 W N 3.091 124.402 121.300 0.019 0.000 2.739 250 W HA 0.433 5.096 4.660 0.004 0.000 0.331 250 W C -1.268 175.296 176.519 0.075 0.000 1.049 250 W CA -0.344 57.072 57.345 0.119 0.000 1.234 250 W CB 1.385 30.793 29.460 -0.087 0.000 1.404 250 W HN 0.478 nan 8.180 nan 0.000 0.477 251 Q N 4.913 124.438 119.800 -0.459 0.000 2.372 251 Q HA 0.590 4.931 4.340 0.002 0.000 0.273 251 Q C -1.555 173.993 176.000 -0.754 0.000 1.078 251 Q CA -0.937 54.602 55.803 -0.441 0.000 0.806 251 Q CB 2.695 31.314 28.738 -0.198 0.000 1.332 251 Q HN 0.465 nan 8.270 nan 0.000 0.435 252 C N 1.906 120.887 119.300 -0.532 0.000 2.522 252 C HA 0.724 5.185 4.460 0.002 0.000 0.344 252 C C 0.964 175.856 174.990 -0.165 0.000 1.104 252 C CA 0.800 59.598 59.018 -0.366 0.000 1.317 252 C CB -0.279 27.145 27.740 -0.526 0.000 1.896 252 C HN 1.111 nan 8.230 nan 0.000 0.443 253 G N 5.497 114.254 108.800 -0.071 0.000 2.591 253 G HA2 -0.259 3.702 3.960 0.002 0.000 0.298 253 G HA3 -0.259 3.702 3.960 0.002 0.000 0.298 253 G C 0.510 175.377 174.900 -0.054 0.000 1.195 253 G CA 0.814 45.895 45.100 -0.030 0.000 0.989 253 G HN 0.843 nan 8.290 nan 0.000 0.551 254 E N 1.259 121.434 120.200 -0.041 0.000 2.474 254 E HA 0.147 4.498 4.350 0.002 0.000 0.195 254 E C 1.114 177.683 176.600 -0.052 0.000 1.039 254 E CA -0.011 56.365 56.400 -0.041 0.000 0.881 254 E CB 0.293 29.979 29.700 -0.024 0.000 0.970 254 E HN 0.379 nan 8.360 nan 0.000 0.486 255 R N 0.902 121.360 120.500 -0.071 0.000 2.668 255 R HA 0.443 4.784 4.340 0.002 0.000 0.279 255 R C -0.413 175.841 176.300 -0.076 0.000 0.976 255 R CA -0.436 55.622 56.100 -0.069 0.000 0.978 255 R CB 1.301 31.560 30.300 -0.069 0.000 1.133 255 R HN -0.063 nan 8.270 nan 0.000 0.484 256 Q N 0.817 120.592 119.800 -0.042 0.000 2.534 256 Q HA 0.492 4.833 4.340 0.002 0.000 0.290 256 Q C -1.397 174.616 176.000 0.021 0.000 0.991 256 Q CA -0.779 55.021 55.803 -0.005 0.000 0.783 256 Q CB 2.036 30.751 28.738 -0.039 0.000 1.470 256 Q HN 0.338 nan 8.270 nan 0.000 0.406 257 L N 1.127 122.390 121.223 0.068 0.000 2.322 257 L HA 0.817 5.158 4.340 0.002 0.000 0.281 257 L C -0.452 176.419 176.870 0.002 0.000 1.014 257 L CA -0.716 54.123 54.840 -0.002 0.000 0.815 257 L CB 1.817 43.844 42.059 -0.054 0.000 1.247 257 L HN 0.807 nan 8.230 nan 0.000 0.421 258 T N -2.037 112.516 114.554 -0.002 0.000 2.908 258 T HA 0.619 4.970 4.350 0.002 0.000 0.290 258 T C 0.679 175.449 174.700 0.117 0.000 1.034 258 T CA -0.154 62.023 62.100 0.129 0.000 1.010 258 T CB 1.845 70.670 68.868 -0.073 0.000 1.068 258 T HN 0.945 nan 8.240 nan 0.000 0.481 259 G N 1.306 110.259 108.800 0.256 0.000 2.221 259 G HA2 -0.206 3.755 3.960 0.002 0.000 0.265 259 G HA3 -0.206 3.755 3.960 0.002 0.000 0.265 259 G C -0.010 174.857 174.900 -0.055 0.000 1.041 259 G CA 0.138 45.285 45.100 0.079 0.000 0.807 259 G HN 0.931 nan 8.290 nan 0.000 0.502 260 L N 1.150 122.226 121.223 -0.244 0.000 2.461 260 L HA 0.285 4.626 4.340 0.002 0.000 0.272 260 L C -1.153 175.679 176.870 -0.064 0.000 1.197 260 L CA -1.693 52.941 54.840 -0.344 0.000 0.836 260 L CB 0.356 41.816 42.059 -0.998 0.000 1.105 260 L HN 0.021 nan 8.230 nan 0.000 0.477 261 P HA 0.030 nan 4.420 nan 0.000 0.271 261 P C -0.638 176.903 177.300 0.402 0.000 1.216 261 P CA -0.197 63.014 63.100 0.186 0.000 0.771 261 P CB 0.686 32.452 31.700 0.110 0.000 0.864 262 V N 6.128 126.223 119.914 0.302 0.000 2.470 262 V HA 0.178 4.299 4.120 0.002 0.000 0.276 262 V C -1.205 174.936 176.094 0.079 0.000 1.040 262 V CA -0.994 61.404 62.300 0.163 0.000 1.008 262 V CB 0.251 32.106 31.823 0.053 0.000 0.990 262 V HN 0.642 nan 8.190 nan 0.000 0.477 263 P HA 0.251 nan 4.420 nan 0.000 0.280 263 P C -0.364 176.928 177.300 -0.014 0.000 1.272 263 P CA -0.742 62.367 63.100 0.015 0.000 0.819 263 P CB 0.969 32.674 31.700 0.007 0.000 1.122 264 N N 0.341 119.047 118.700 0.010 0.000 2.843 264 N HA 0.192 4.933 4.740 0.002 0.000 0.284 264 N C -0.447 175.073 175.510 0.017 0.000 1.274 264 N CA -0.228 52.837 53.050 0.026 0.000 1.045 264 N CB -1.047 37.464 38.487 0.040 0.000 1.370 264 N HN 0.252 nan 8.380 nan 0.000 0.525 265 V N -2.983 116.917 119.914 -0.023 0.000 3.159 265 V HA 0.743 4.864 4.120 0.002 0.000 0.308 265 V C -2.739 173.297 176.094 -0.096 0.000 1.190 265 V CA -2.459 59.812 62.300 -0.049 0.000 1.037 265 V CB 1.394 33.178 31.823 -0.066 0.000 1.060 265 V HN -0.109 nan 8.190 nan 0.000 0.437 266 P HA 0.196 nan 4.420 nan 0.000 0.264 266 P C 0.601 177.759 177.300 -0.235 0.000 1.193 266 P CA -0.032 62.934 63.100 -0.223 0.000 0.763 266 P CB 0.692 32.065 31.700 -0.545 0.000 0.810 267 L N 4.855 125.932 121.223 -0.243 0.000 2.079 267 L HA -0.213 4.128 4.340 0.002 0.000 0.210 267 L C 2.157 178.647 176.870 -0.632 0.000 1.081 267 L CA 2.216 56.743 54.840 -0.523 0.000 0.752 267 L CB -1.332 40.428 42.059 -0.499 0.000 0.896 267 L HN 0.450 nan 8.230 nan 0.000 0.433 268 A N -0.541 122.093 122.820 -0.312 0.000 1.948 268 A HA -0.252 4.069 4.320 0.002 0.000 0.220 268 A C 2.031 179.538 177.584 -0.128 0.000 1.177 268 A CA 2.123 54.065 52.037 -0.159 0.000 0.636 268 A CB -0.691 18.405 19.000 0.160 0.000 0.815 268 A HN 0.620 nan 8.150 nan 0.000 0.449 269 N N -0.031 118.579 118.700 -0.150 0.000 2.333 269 N HA 0.052 4.793 4.740 0.002 0.000 0.178 269 N C 1.808 177.242 175.510 -0.126 0.000 1.018 269 N CA 1.281 54.277 53.050 -0.091 0.000 0.882 269 N CB -0.566 37.863 38.487 -0.096 0.000 0.984 269 N HN 0.454 nan 8.380 nan 0.000 0.434 270 A N 1.063 123.755 122.820 -0.212 0.000 1.930 270 A HA 0.070 4.391 4.320 0.002 0.000 0.217 270 A C 2.327 179.842 177.584 -0.115 0.000 1.175 270 A CA 1.750 53.689 52.037 -0.163 0.000 0.627 270 A CB -0.703 18.174 19.000 -0.204 0.000 0.815 270 A HN 0.286 nan 8.150 nan 0.000 0.443 271 A N -0.943 121.754 122.820 -0.204 0.000 1.898 271 A HA -0.072 4.249 4.320 0.002 0.000 0.216 271 A C 2.285 179.842 177.584 -0.045 0.000 1.181 271 A CA 2.222 54.286 52.037 0.047 0.000 0.620 271 A CB -1.273 17.607 19.000 -0.200 0.000 0.819 271 A HN 0.415 nan 8.150 nan 0.000 0.442 272 T N 0.406 114.960 114.554 -0.001 0.000 2.759 272 T HA -0.061 4.290 4.350 0.002 0.000 0.269 272 T C 2.174 176.747 174.700 -0.211 0.000 1.042 272 T CA 1.588 63.655 62.100 -0.056 0.000 1.140 272 T CB -0.418 68.537 68.868 0.146 0.000 0.864 272 T HN 0.600 nan 8.240 nan 0.000 0.455 273 A N 1.282 123.991 122.820 -0.186 0.000 1.898 273 A HA 0.038 4.359 4.320 0.002 0.000 0.216 273 A C 2.307 179.674 177.584 -0.361 0.000 1.181 273 A CA 1.072 52.976 52.037 -0.221 0.000 0.620 273 A CB -0.795 18.120 19.000 -0.143 0.000 0.819 273 A HN 0.474 nan 8.150 nan 0.000 0.442 274 L N -0.786 120.137 121.223 -0.500 0.000 2.042 274 L HA -0.233 4.108 4.340 0.002 0.000 0.210 274 L C 3.115 179.426 176.870 -0.932 0.000 1.076 274 L CA 1.144 55.461 54.840 -0.872 0.000 0.749 274 L CB -0.713 40.481 42.059 -1.441 0.000 0.893 274 L HN 0.467 nan 8.230 nan 0.000 0.432 275 A N -0.089 122.296 122.820 -0.726 0.000 1.877 275 A HA -0.158 4.163 4.320 0.002 0.000 0.216 275 A C 2.360 179.802 177.584 -0.236 0.000 1.186 275 A CA 1.814 53.585 52.037 -0.442 0.000 0.620 275 A CB -0.885 17.503 19.000 -1.021 0.000 0.822 275 A HN 0.173 nan 8.150 nan 0.000 0.443 276 V N 0.185 119.924 119.914 -0.292 0.000 2.252 276 V HA -0.315 3.806 4.120 0.002 0.000 0.249 276 V C 2.608 178.436 176.094 -0.443 0.000 1.056 276 V CA 2.254 64.347 62.300 -0.345 0.000 1.022 276 V CB -0.816 30.734 31.823 -0.456 0.000 0.641 276 V HN 0.581 nan 8.190 nan 0.000 0.445 277 L N -0.785 120.181 121.223 -0.429 0.000 2.093 277 L HA -0.194 4.147 4.340 0.002 0.000 0.208 277 L C 2.598 179.317 176.870 -0.252 0.000 1.085 277 L CA 1.930 56.577 54.840 -0.322 0.000 0.755 277 L CB -0.828 41.066 42.059 -0.275 0.000 0.904 277 L HN 0.481 nan 8.230 nan 0.000 0.435 278 H N -0.352 118.467 119.070 -0.418 0.000 2.321 278 H HA -0.222 4.335 4.556 0.001 0.000 0.300 278 H C 1.927 177.021 175.328 -0.390 0.000 1.087 278 H CA 1.937 57.731 56.048 -0.424 0.000 1.319 278 H CB -0.300 29.157 29.762 -0.509 0.000 1.379 278 H HN 0.246 nan 8.280 nan 0.000 0.501 279 Y N 0.337 120.373 120.300 -0.441 0.000 2.509 279 Y HA -0.062 4.489 4.550 0.002 0.000 0.293 279 Y C 2.873 178.621 175.900 -0.252 0.000 1.133 279 Y CA 0.965 58.792 58.100 -0.454 0.000 1.283 279 Y CB -0.326 37.937 38.460 -0.328 0.000 1.001 279 Y HN 0.420 nan 8.280 nan 0.000 0.555 280 S N -0.284 115.364 115.700 -0.088 0.000 2.481 280 S HA -0.160 4.311 4.470 0.002 0.000 0.231 280 S C 0.910 175.518 174.600 0.013 0.000 0.996 280 S CA 0.868 59.091 58.200 0.040 0.000 0.942 280 S CB -0.373 62.921 63.200 0.157 0.000 0.768 280 S HN 0.583 nan 8.310 nan 0.000 0.520 281 E N -0.117 120.031 120.200 -0.086 0.000 3.370 281 E HA -0.180 4.171 4.350 0.002 0.000 0.291 281 E C -0.529 176.059 176.600 -0.020 0.000 0.916 281 E CA 0.614 56.972 56.400 -0.069 0.000 0.981 281 E CB -2.197 27.475 29.700 -0.045 0.000 1.498 281 E HN 0.596 nan 8.360 nan 0.000 0.452 282 L N 2.301 123.528 121.223 0.007 0.000 2.485 282 L HA 0.137 4.478 4.340 0.002 0.000 0.275 282 L C -1.273 175.592 176.870 -0.009 0.000 1.207 282 L CA -1.173 53.677 54.840 0.017 0.000 0.855 282 L CB -0.188 41.903 42.059 0.054 0.000 1.114 282 L HN -0.103 nan 8.230 nan 0.000 0.485 283 P HA 0.290 nan 4.420 nan 0.000 0.282 283 P C -1.187 176.100 177.300 -0.022 0.000 1.274 283 P CA -0.092 62.998 63.100 -0.016 0.000 0.770 283 P CB 0.870 32.562 31.700 -0.014 0.000 0.867 284 L N 2.323 123.527 121.223 -0.032 0.000 2.470 284 L HA 0.317 4.658 4.340 0.002 0.000 0.268 284 L C 0.724 177.567 176.870 -0.045 0.000 0.964 284 L CA -0.724 54.091 54.840 -0.041 0.000 0.839 284 L CB 2.243 44.267 42.059 -0.058 0.000 1.276 284 L HN 0.377 nan 8.230 nan 0.000 0.403 285 S N -0.737 114.940 115.700 -0.040 0.000 2.614 285 S HA 0.092 4.563 4.470 0.002 0.000 0.265 285 S C 0.639 175.210 174.600 -0.048 0.000 1.303 285 S CA -0.250 57.927 58.200 -0.038 0.000 1.000 285 S CB 1.676 64.858 63.200 -0.030 0.000 0.935 285 S HN 0.798 nan 8.310 nan 0.000 0.551 286 D N 0.227 120.599 120.400 -0.046 0.000 2.144 286 D HA -0.213 4.428 4.640 0.002 0.000 0.199 286 D C 1.759 178.031 176.300 -0.046 0.000 0.984 286 D CA 1.745 55.714 54.000 -0.052 0.000 0.834 286 D CB -0.129 40.645 40.800 -0.044 0.000 0.955 286 D HN 0.801 nan 8.370 nan 0.000 0.465 287 E N -0.489 119.690 120.200 -0.035 0.000 2.047 287 E HA -0.196 4.155 4.350 0.002 0.000 0.191 287 E C 2.031 178.613 176.600 -0.029 0.000 0.987 287 E CA 0.991 57.375 56.400 -0.028 0.000 0.799 287 E CB -0.212 29.475 29.700 -0.021 0.000 0.752 287 E HN 0.358 nan 8.360 nan 0.000 0.449 288 A N 0.988 123.788 122.820 -0.033 0.000 1.877 288 A HA -0.172 4.149 4.320 0.002 0.000 0.216 288 A C 2.160 179.719 177.584 -0.042 0.000 1.186 288 A CA 1.420 53.437 52.037 -0.033 0.000 0.620 288 A CB -0.660 18.319 19.000 -0.034 0.000 0.822 288 A HN 0.333 nan 8.150 nan 0.000 0.443 289 I N -0.810 119.723 120.570 -0.061 0.000 2.163 289 I HA -0.292 3.879 4.170 0.002 0.000 0.243 289 I C 2.804 178.887 176.117 -0.057 0.000 1.085 289 I CA 1.643 62.894 61.300 -0.081 0.000 1.347 289 I CB -0.257 37.668 38.000 -0.125 0.000 1.044 289 I HN 0.271 nan 8.210 nan 0.000 0.408 290 R N 0.024 120.496 120.500 -0.047 0.000 2.090 290 R HA -0.118 4.223 4.340 0.002 0.000 0.228 290 R C 2.305 178.602 176.300 -0.004 0.000 1.110 290 R CA 1.056 57.141 56.100 -0.025 0.000 0.973 290 R CB -0.281 30.004 30.300 -0.026 0.000 0.869 290 R HN 0.461 nan 8.270 nan 0.000 0.440 291 Q N -0.335 119.459 119.800 -0.009 0.000 2.119 291 Q HA -0.075 4.266 4.340 0.002 0.000 0.201 291 Q C 2.196 178.197 176.000 0.002 0.000 0.972 291 Q CA 1.336 57.138 55.803 -0.001 0.000 0.847 291 Q CB -0.115 28.620 28.738 -0.005 0.000 0.903 291 Q HN 0.482 nan 8.270 nan 0.000 0.433 292 G N 1.096 109.893 108.800 -0.005 0.000 2.433 292 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 292 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 292 G C 1.400 176.307 174.900 0.011 0.000 1.186 292 G CA 0.526 45.625 45.100 -0.002 0.000 0.779 292 G HN 0.180 nan 8.290 nan 0.000 0.543 293 L N -0.048 121.189 121.223 0.023 0.000 2.079 293 L HA -0.154 4.187 4.340 0.002 0.000 0.210 293 L C 3.110 180.014 176.870 0.058 0.000 1.081 293 L CA 1.251 56.128 54.840 0.061 0.000 0.752 293 L CB -0.409 41.724 42.059 0.122 0.000 0.896 293 L HN 0.289 nan 8.230 nan 0.000 0.433 294 Q N -0.662 119.165 119.800 0.044 0.000 2.291 294 Q HA -0.111 4.230 4.340 0.002 0.000 0.205 294 Q C 2.211 178.227 176.000 0.028 0.000 0.970 294 Q CA 1.299 57.125 55.803 0.038 0.000 0.876 294 Q CB -0.074 28.682 28.738 0.030 0.000 0.935 294 Q HN 0.569 nan 8.270 nan 0.000 0.455 295 A N 0.618 123.450 122.820 0.021 0.000 2.095 295 A HA 0.369 4.690 4.320 0.002 0.000 0.212 295 A C 1.053 178.646 177.584 0.016 0.000 1.162 295 A CA 0.221 52.267 52.037 0.016 0.000 0.753 295 A CB 0.096 19.102 19.000 0.012 0.000 0.840 295 A HN 0.263 nan 8.150 nan 0.000 0.468 296 A N 1.013 123.842 122.820 0.016 0.000 2.524 296 A HA 0.510 4.831 4.320 0.002 0.000 0.250 296 A C 0.531 178.121 177.584 0.010 0.000 1.078 296 A CA 0.745 52.789 52.037 0.011 0.000 0.761 296 A CB -0.508 18.495 19.000 0.005 0.000 1.012 296 A HN 1.480 nan 8.150 nan 0.000 0.500 297 S N 1.684 117.390 115.700 0.010 0.000 2.611 297 S HA 0.688 5.159 4.470 0.002 0.000 0.270 297 S C -1.231 173.375 174.600 0.009 0.000 1.131 297 S CA -0.869 57.338 58.200 0.011 0.000 0.826 297 S CB 0.524 63.733 63.200 0.014 0.000 1.095 297 S HN 0.776 nan 8.310 nan 0.000 0.461 298 L N 0.850 122.076 121.223 0.005 0.000 2.388 298 L HA 0.639 4.980 4.340 0.002 0.000 0.264 298 L C -2.680 174.177 176.870 -0.020 0.000 0.998 298 L CA -2.509 52.331 54.840 0.000 0.000 0.817 298 L CB 2.568 44.632 42.059 0.008 0.000 1.338 298 L HN 0.500 nan 8.230 nan 0.000 0.414 299 P HA 0.128 nan 4.420 nan 0.000 0.265 299 P C 0.668 177.898 177.300 -0.117 0.000 1.193 299 P CA 0.565 63.626 63.100 -0.065 0.000 0.765 299 P CB 0.699 32.364 31.700 -0.059 0.000 0.823 300 G N 2.073 110.789 108.800 -0.140 0.000 2.179 300 G HA2 -0.268 3.693 3.960 0.002 0.000 0.260 300 G HA3 -0.268 3.693 3.960 0.002 0.000 0.260 300 G C 0.135 174.945 174.900 -0.150 0.000 0.977 300 G CA -0.282 44.699 45.100 -0.199 0.000 0.641 300 G HN 0.528 nan 8.290 nan 0.000 0.533 301 R N -0.930 119.530 120.500 -0.067 0.000 2.332 301 R HA 0.591 4.932 4.340 0.002 0.000 0.306 301 R C 0.291 176.667 176.300 0.127 0.000 1.117 301 R CA -1.205 54.905 56.100 0.017 0.000 1.108 301 R CB -0.509 29.797 30.300 0.010 0.000 1.126 301 R HN 0.591 nan 8.270 nan 0.000 0.548 302 F N 0.911 120.848 119.950 -0.022 0.000 2.773 302 F HA -0.307 4.220 4.527 0.001 0.000 0.251 302 F C -0.272 175.514 175.800 -0.024 0.000 1.020 302 F CA 0.890 58.885 58.000 -0.008 0.000 0.924 302 F CB -0.280 38.743 39.000 0.039 0.000 0.919 302 F HN 0.532 nan 8.300 nan 0.000 0.846 303 Q N 2.110 121.786 119.800 -0.205 0.000 2.314 303 Q HA 0.539 4.880 4.340 0.002 0.000 0.259 303 Q C -0.780 175.068 176.000 -0.254 0.000 0.951 303 Q CA -0.774 54.929 55.803 -0.166 0.000 0.909 303 Q CB 1.410 30.072 28.738 -0.125 0.000 1.236 303 Q HN 0.226 nan 8.270 nan 0.000 0.444 304 V N 5.525 125.312 119.914 -0.212 0.000 2.427 304 V HA 0.038 4.159 4.120 0.002 0.000 0.268 304 V C 0.709 176.735 176.094 -0.114 0.000 1.046 304 V CA 0.064 62.252 62.300 -0.186 0.000 0.970 304 V CB 1.173 32.919 31.823 -0.128 0.000 1.001 304 V HN 0.789 nan 8.190 nan 0.000 0.476 305 V N 3.693 123.542 119.914 -0.107 0.000 3.431 305 V HA 0.212 4.333 4.120 0.002 0.000 0.253 305 V C 0.806 176.879 176.094 -0.035 0.000 1.184 305 V CA 0.979 63.237 62.300 -0.071 0.000 1.104 305 V CB 1.023 32.793 31.823 -0.088 0.000 0.799 305 V HN 0.822 nan 8.190 nan 0.000 0.462 306 S N -1.302 114.378 115.700 -0.033 0.000 2.615 306 S HA 0.588 5.059 4.470 0.002 0.000 0.269 306 S C -1.641 172.946 174.600 -0.022 0.000 1.161 306 S CA -0.657 57.536 58.200 -0.012 0.000 0.817 306 S CB 2.038 65.248 63.200 0.017 0.000 1.131 306 S HN 0.409 nan 8.310 nan 0.000 0.467 307 E N 0.681 120.872 120.200 -0.015 0.000 2.410 307 E HA 0.587 4.938 4.350 0.002 0.000 0.269 307 E C -0.718 175.872 176.600 -0.017 0.000 0.937 307 E CA -0.439 55.951 56.400 -0.018 0.000 0.793 307 E CB 1.221 30.912 29.700 -0.014 0.000 1.314 307 E HN 0.877 nan 8.360 nan 0.000 0.447 308 Q N -0.494 119.294 119.800 -0.019 0.000 2.437 308 Q HA -0.133 4.208 4.340 0.002 0.000 0.354 308 Q C -2.470 173.515 176.000 -0.026 0.000 1.402 308 Q CA 1.080 56.872 55.803 -0.019 0.000 1.020 308 Q CB -2.451 26.278 28.738 -0.014 0.000 1.220 308 Q HN 0.246 nan 8.270 nan 0.000 0.368 309 P HA 0.587 nan 4.420 nan 0.000 0.284 309 P C -0.130 177.150 177.300 -0.033 0.000 1.253 309 P CA -0.986 62.092 63.100 -0.037 0.000 0.800 309 P CB 1.092 32.760 31.700 -0.053 0.000 0.961 310 L N 3.582 124.782 121.223 -0.037 0.000 2.477 310 L HA 0.109 4.450 4.340 0.002 0.000 0.272 310 L C -0.317 176.518 176.870 -0.058 0.000 1.157 310 L CA 0.050 54.861 54.840 -0.048 0.000 0.889 310 L CB -0.570 41.461 42.059 -0.047 0.000 1.158 310 L HN 0.241 nan 8.230 nan 0.000 0.473 311 L N 7.305 128.493 121.223 -0.057 0.000 2.305 311 L HA 0.618 4.959 4.340 0.002 0.000 0.284 311 L C -0.825 175.970 176.870 -0.125 0.000 1.013 311 L CA -0.026 54.787 54.840 -0.045 0.000 0.819 311 L CB 1.014 43.097 42.059 0.040 0.000 1.227 311 L HN 0.495 nan 8.230 nan 0.000 0.417 312 I N 5.870 126.334 120.570 -0.177 0.000 2.545 312 I HA 0.409 4.580 4.170 0.002 0.000 0.292 312 I C -0.909 175.063 176.117 -0.242 0.000 1.040 312 I CA -0.692 60.421 61.300 -0.312 0.000 1.068 312 I CB 1.981 39.673 38.000 -0.514 0.000 1.251 312 I HN 0.428 nan 8.210 nan 0.000 0.424 313 L N 4.892 125.966 121.223 -0.247 0.000 2.313 313 L HA 0.589 4.931 4.340 0.002 0.000 0.283 313 L C -1.130 175.641 176.870 -0.164 0.000 1.013 313 L CA -0.363 54.360 54.840 -0.195 0.000 0.816 313 L CB 1.651 43.587 42.059 -0.205 0.000 1.236 313 L HN 0.561 nan 8.230 nan 0.000 0.419 314 D N 1.008 121.345 120.400 -0.105 0.000 2.970 314 D HA 0.250 4.891 4.640 0.002 0.000 0.230 314 D C 0.287 176.556 176.300 -0.052 0.000 1.276 314 D CA -0.567 53.410 54.000 -0.038 0.000 0.910 314 D CB 2.223 43.077 40.800 0.089 0.000 1.590 314 D HN 0.282 nan 8.370 nan 0.000 0.551 315 V N 1.780 121.627 119.914 -0.111 0.000 3.636 315 V HA 0.485 4.606 4.120 0.002 0.000 0.279 315 V C 0.922 177.039 176.094 0.039 0.000 1.263 315 V CA 0.113 62.345 62.300 -0.114 0.000 1.182 315 V CB -0.962 30.613 31.823 -0.413 0.000 0.955 315 V HN 0.631 nan 8.190 nan 0.000 0.443 316 A N 2.188 125.019 122.820 0.018 0.000 2.591 316 A HA 0.212 4.533 4.320 0.002 0.000 0.244 316 A C 0.688 178.315 177.584 0.071 0.000 1.031 316 A CA 1.161 53.194 52.037 -0.007 0.000 0.767 316 A CB -0.713 18.317 19.000 0.050 0.000 0.942 316 A HN 1.294 nan 8.150 nan 0.000 0.514 317 H N -0.211 118.911 119.070 0.087 0.000 2.904 317 H HA 0.426 4.983 4.556 0.001 0.000 0.242 317 H C -0.576 174.773 175.328 0.035 0.000 1.193 317 H CA -0.300 55.790 56.048 0.070 0.000 0.946 317 H CB -0.711 29.098 29.762 0.079 0.000 2.135 317 H HN 0.708 nan 8.280 nan 0.000 0.652 318 N N -2.021 116.722 118.700 0.072 0.000 2.927 318 N HA 0.325 5.066 4.740 0.002 0.000 0.248 318 N C -2.678 172.873 175.510 0.068 0.000 1.443 318 N CA -2.118 50.978 53.050 0.077 0.000 0.870 318 N CB 1.174 39.703 38.487 0.068 0.000 1.444 318 N HN -0.228 nan 8.380 nan 0.000 0.519 319 P HA -0.100 nan 4.420 nan 0.000 0.217 319 P C 0.887 178.245 177.300 0.096 0.000 1.151 319 P CA 1.345 64.492 63.100 0.078 0.000 0.828 319 P CB -0.030 31.711 31.700 0.070 0.000 0.788 320 H N 0.249 119.327 119.070 0.013 0.000 2.319 320 H HA -0.114 4.443 4.556 0.002 0.000 0.299 320 H C 1.793 177.139 175.328 0.029 0.000 1.092 320 H CA 2.236 58.293 56.048 0.015 0.000 1.302 320 H CB -0.639 29.121 29.762 -0.003 0.000 1.373 320 H HN -0.022 nan 8.280 nan 0.000 0.497 321 A N 0.512 123.344 122.820 0.021 0.000 1.929 321 A HA 0.042 4.363 4.320 0.002 0.000 0.216 321 A C 2.571 180.175 177.584 0.033 0.000 1.176 321 A CA 1.344 53.370 52.037 -0.017 0.000 0.628 321 A CB -1.147 17.820 19.000 -0.055 0.000 0.816 321 A HN 0.614 nan 8.150 nan 0.000 0.444 322 A N 0.044 122.888 122.820 0.041 0.000 1.933 322 A HA -0.129 4.192 4.320 0.002 0.000 0.218 322 A C 2.160 179.766 177.584 0.037 0.000 1.175 322 A CA 2.028 54.103 52.037 0.062 0.000 0.628 322 A CB -0.408 18.642 19.000 0.083 0.000 0.814 322 A HN 0.480 nan 8.150 nan 0.000 0.444 323 R N -1.328 119.177 120.500 0.009 0.000 2.075 323 R HA -0.163 4.179 4.340 0.002 0.000 0.232 323 R C 1.891 178.165 176.300 -0.044 0.000 1.126 323 R CA 2.016 58.104 56.100 -0.020 0.000 0.963 323 R CB -1.094 29.186 30.300 -0.032 0.000 0.858 323 R HN 0.551 nan 8.270 nan 0.000 0.435 324 Y N 0.185 120.384 120.300 -0.168 0.000 2.128 324 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 324 Y C 1.849 177.658 175.900 -0.152 0.000 1.154 324 Y CA 2.005 60.000 58.100 -0.175 0.000 1.149 324 Y CB -0.508 37.833 38.460 -0.198 0.000 0.976 324 Y HN 0.208 nan 8.280 nan 0.000 0.505 325 L N -0.568 120.647 121.223 -0.014 0.000 2.046 325 L HA -0.153 4.188 4.340 0.002 0.000 0.208 325 L C 2.314 179.126 176.870 -0.097 0.000 1.077 325 L CA 1.599 56.420 54.840 -0.031 0.000 0.747 325 L CB -1.117 41.008 42.059 0.109 0.000 0.896 325 L HN 0.160 nan 8.230 nan 0.000 0.432 326 V N 0.372 120.246 119.914 -0.065 0.000 2.332 326 V HA -0.297 3.824 4.120 0.002 0.000 0.248 326 V C 2.386 178.400 176.094 -0.133 0.000 1.055 326 V CA 1.894 64.156 62.300 -0.062 0.000 1.038 326 V CB -0.846 30.964 31.823 -0.022 0.000 0.651 326 V HN 0.536 nan 8.190 nan 0.000 0.450 327 N N -0.002 118.569 118.700 -0.214 0.000 2.188 327 N HA -0.106 4.635 4.740 0.002 0.000 0.184 327 N C 1.931 177.234 175.510 -0.346 0.000 1.018 327 N CA 1.002 53.896 53.050 -0.261 0.000 0.858 327 N CB -0.333 37.981 38.487 -0.289 0.000 0.989 327 N HN 0.373 nan 8.380 nan 0.000 0.426 328 R N 0.750 120.932 120.500 -0.531 0.000 2.092 328 R HA 0.071 4.412 4.340 0.002 0.000 0.231 328 R C 2.298 178.415 176.300 -0.305 0.000 1.119 328 R CA 0.382 56.100 56.100 -0.637 0.000 0.970 328 R CB -0.912 28.605 30.300 -1.305 0.000 0.864 328 R HN 0.305 nan 8.270 nan 0.000 0.440 329 L N 0.427 121.569 121.223 -0.136 0.000 2.083 329 L HA -0.115 4.226 4.340 0.002 0.000 0.209 329 L C 2.585 179.445 176.870 -0.016 0.000 1.083 329 L CA 1.266 56.125 54.840 0.030 0.000 0.752 329 L CB -0.605 41.482 42.059 0.046 0.000 0.899 329 L HN 0.146 nan 8.230 nan 0.000 0.433 330 A N -0.552 122.230 122.820 -0.063 0.000 1.972 330 A HA -0.247 4.074 4.320 0.002 0.000 0.219 330 A C 2.130 179.685 177.584 -0.049 0.000 1.169 330 A CA 1.417 53.423 52.037 -0.052 0.000 0.635 330 A CB -0.401 18.561 19.000 -0.062 0.000 0.810 330 A HN 0.478 nan 8.150 nan 0.000 0.446 331 Q N -0.714 119.041 119.800 -0.074 0.000 2.488 331 Q HA 0.005 4.346 4.340 0.002 0.000 0.211 331 Q C 1.466 177.457 176.000 -0.015 0.000 0.967 331 Q CA 1.214 56.983 55.803 -0.058 0.000 0.926 331 Q CB 0.052 28.731 28.738 -0.097 0.000 0.992 331 Q HN 0.749 nan 8.270 nan 0.000 0.506 332 V N -3.662 116.260 119.914 0.014 0.000 3.502 332 V HA 0.272 4.393 4.120 0.002 0.000 0.288 332 V C 0.476 176.585 176.094 0.025 0.000 1.461 332 V CA -0.411 61.914 62.300 0.041 0.000 1.029 332 V CB -0.113 31.774 31.823 0.107 0.000 0.843 332 V HN 0.071 nan 8.190 nan 0.000 0.438 342 G N 1.009 109.807 108.800 -0.004 0.000 2.537 342 G HA2 0.753 4.714 3.960 0.002 0.000 0.308 342 G HA3 0.753 4.714 3.960 0.002 0.000 0.308 342 G C -0.678 174.218 174.900 -0.008 0.000 1.237 342 G CA -0.715 44.381 45.100 -0.006 0.000 0.968 342 G HN 0.574 nan 8.290 nan 0.000 0.481 343 K N -0.236 120.159 120.400 -0.009 0.000 2.123 343 K HA 0.528 4.850 4.320 0.002 0.000 0.259 343 K C -0.665 175.919 176.600 -0.027 0.000 0.960 343 K CA -0.651 55.629 56.287 -0.012 0.000 0.872 343 K CB 2.506 35.006 32.500 0.001 0.000 1.079 343 K HN 0.190 nan 8.250 nan 0.000 0.440 344 V N 3.847 123.735 119.914 -0.044 0.000 2.406 344 V HA 0.247 4.368 4.120 0.002 0.000 0.272 344 V C -0.032 176.000 176.094 -0.104 0.000 1.043 344 V CA -0.484 61.772 62.300 -0.074 0.000 0.915 344 V CB 0.635 32.406 31.823 -0.087 0.000 0.988 344 V HN 0.633 nan 8.190 nan 0.000 0.466 345 R N 3.759 124.208 120.500 -0.085 0.000 2.387 345 R HA 0.786 5.127 4.340 0.002 0.000 0.314 345 R C -0.450 175.788 176.300 -0.103 0.000 0.958 345 R CA -0.421 55.655 56.100 -0.040 0.000 0.846 345 R CB 1.969 32.251 30.300 -0.030 0.000 1.147 345 R HN 0.741 nan 8.270 nan 0.000 0.447 346 A N 2.903 125.654 122.820 -0.115 0.000 2.331 346 A HA 0.532 4.853 4.320 0.002 0.000 0.320 346 A C -0.533 177.138 177.584 0.145 0.000 1.138 346 A CA -0.679 51.285 52.037 -0.122 0.000 0.790 346 A CB 1.482 20.208 19.000 -0.457 0.000 1.206 346 A HN 0.455 nan 8.150 nan 0.000 0.470 347 V N 3.044 123.034 119.914 0.127 0.000 2.347 347 V HA 0.548 4.669 4.120 0.002 0.000 0.280 347 V C -0.336 175.895 176.094 0.228 0.000 1.021 347 V CA -0.367 62.054 62.300 0.202 0.000 0.847 347 V CB 1.149 33.039 31.823 0.113 0.000 0.990 347 V HN 0.786 nan 8.190 nan 0.000 0.444 348 V N 4.578 124.680 119.914 0.314 0.000 2.789 348 V HA 1.013 5.134 4.120 0.002 0.000 0.311 348 V C -0.018 176.222 176.094 0.243 0.000 1.073 348 V CA 0.210 62.686 62.300 0.293 0.000 0.921 348 V CB 2.172 34.253 31.823 0.429 0.000 1.009 348 V HN 0.956 nan 8.190 nan 0.000 0.426 349 G N 5.839 114.757 108.800 0.197 0.000 2.706 349 G HA2 0.745 4.706 3.960 0.002 0.000 0.297 349 G HA3 0.745 4.706 3.960 0.002 0.000 0.297 349 G C -1.476 173.512 174.900 0.147 0.000 1.403 349 G CA -0.741 44.460 45.100 0.170 0.000 0.954 349 G HN 0.742 nan 8.290 nan 0.000 0.500 350 M N 1.035 120.704 119.600 0.116 0.000 2.618 350 M HA 0.456 4.937 4.480 0.002 0.000 0.281 350 M C -0.619 175.713 176.300 0.053 0.000 1.267 350 M CA -0.766 54.590 55.300 0.094 0.000 0.845 350 M CB 2.519 35.171 32.600 0.086 0.000 1.732 350 M HN 0.217 nan 8.290 nan 0.000 0.461 351 L N 0.881 122.122 121.223 0.030 0.000 2.417 351 L HA 0.209 4.551 4.340 0.002 0.000 0.268 351 L C 1.439 178.309 176.870 0.001 0.000 1.158 351 L CA -0.202 54.633 54.840 -0.009 0.000 0.819 351 L CB 1.246 43.284 42.059 -0.036 0.000 1.112 351 L HN 1.000 nan 8.230 nan 0.000 0.458 352 S N -0.525 115.170 115.700 -0.010 0.000 2.447 352 S HA -0.143 4.328 4.470 0.002 0.000 0.233 352 S C 1.049 175.654 174.600 0.008 0.000 1.006 352 S CA 0.799 59.001 58.200 0.003 0.000 0.957 352 S CB -0.299 62.896 63.200 -0.008 0.000 0.773 352 S HN 0.844 nan 8.310 nan 0.000 0.507 353 D N 0.453 120.857 120.400 0.005 0.000 2.328 353 D HA 0.120 4.761 4.640 0.002 0.000 0.226 353 D C 0.423 176.795 176.300 0.119 0.000 1.066 353 D CA -0.006 54.015 54.000 0.034 0.000 0.861 353 D CB -0.100 40.690 40.800 -0.017 0.000 0.912 353 D HN 0.107 nan 8.370 nan 0.000 0.521 354 K N 0.681 121.113 120.400 0.054 0.000 2.102 354 K HA 0.114 4.435 4.320 0.002 0.000 0.244 354 K C 0.014 176.625 176.600 0.018 0.000 1.021 354 K CA -0.502 55.792 56.287 0.012 0.000 0.913 354 K CB 0.304 32.806 32.500 0.003 0.000 1.062 354 K HN -0.045 nan 8.250 nan 0.000 0.485 355 D N 1.818 122.220 120.400 0.004 0.000 2.551 355 D HA 0.067 4.708 4.640 0.002 0.000 0.223 355 D C 1.047 177.321 176.300 -0.042 0.000 1.144 355 D CA 0.034 54.035 54.000 0.003 0.000 1.025 355 D CB -0.598 40.221 40.800 0.032 0.000 1.085 355 D HN 0.353 nan 8.370 nan 0.000 0.506 356 I N 1.545 122.064 120.570 -0.085 0.000 2.127 356 I HA -0.301 3.871 4.170 0.002 0.000 0.241 356 I C 2.394 178.310 176.117 -0.335 0.000 1.075 356 I CA 1.152 62.355 61.300 -0.161 0.000 1.334 356 I CB -0.241 37.678 38.000 -0.135 0.000 1.040 356 I HN 0.344 nan 8.210 nan 0.000 0.405 357 A N 0.976 123.480 122.820 -0.527 0.000 1.892 357 A HA -0.189 4.132 4.320 0.002 0.000 0.218 357 A C 2.422 179.880 177.584 -0.209 0.000 1.188 357 A CA 2.238 53.936 52.037 -0.566 0.000 0.631 357 A CB -1.507 17.284 19.000 -0.349 0.000 0.822 357 A HN 0.498 nan 8.150 nan 0.000 0.447 358 G N -1.708 107.028 108.800 -0.108 0.000 2.403 358 G HA2 -0.055 3.906 3.960 0.002 0.000 0.216 358 G HA3 -0.055 3.906 3.960 0.002 0.000 0.216 358 G C 1.556 176.454 174.900 -0.004 0.000 1.154 358 G CA 1.540 46.623 45.100 -0.029 0.000 0.784 358 G HN 0.439 nan 8.290 nan 0.000 0.538 359 T N 1.508 116.058 114.554 -0.006 0.000 2.737 359 T HA -0.014 4.337 4.350 0.002 0.000 0.265 359 T C 2.398 177.134 174.700 0.060 0.000 1.038 359 T CA 0.795 62.920 62.100 0.042 0.000 1.144 359 T CB -0.194 68.708 68.868 0.056 0.000 0.866 359 T HN 0.132 nan 8.240 nan 0.000 0.434 360 L N 0.653 121.870 121.223 -0.009 0.000 2.217 360 L HA 0.034 4.375 4.340 0.002 0.000 0.211 360 L C 2.976 179.872 176.870 0.043 0.000 1.107 360 L CA 0.807 55.636 54.840 -0.019 0.000 0.783 360 L CB -0.610 41.316 42.059 -0.220 0.000 0.919 360 L HN 0.237 nan 8.230 nan 0.000 0.442 361 A N -0.803 122.029 122.820 0.020 0.000 1.898 361 A HA -0.241 4.080 4.320 0.002 0.000 0.216 361 A C 2.487 180.126 177.584 0.092 0.000 1.181 361 A CA 1.604 53.673 52.037 0.053 0.000 0.620 361 A CB -1.114 17.904 19.000 0.030 0.000 0.819 361 A HN 0.548 nan 8.150 nan 0.000 0.442 362 C N -0.311 119.040 119.300 0.086 0.000 2.462 362 C HA -0.027 4.434 4.460 0.002 0.000 0.278 362 C C 2.612 177.678 174.990 0.128 0.000 1.253 362 C CA 1.172 60.243 59.018 0.089 0.000 1.713 362 C CB -1.589 26.194 27.740 0.072 0.000 2.049 362 C HN 0.585 nan 8.230 nan 0.000 0.477 363 L N 1.021 122.357 121.223 0.188 0.000 2.129 363 L HA -0.141 4.200 4.340 0.002 0.000 0.212 363 L C 2.696 179.745 176.870 0.300 0.000 1.087 363 L CA 1.850 56.842 54.840 0.252 0.000 0.757 363 L CB -0.682 41.625 42.059 0.412 0.000 0.896 363 L HN 0.330 nan 8.230 nan 0.000 0.434 364 S N -0.645 115.285 115.700 0.384 0.000 2.500 364 S HA -0.143 4.328 4.470 0.002 0.000 0.239 364 S C 1.692 176.417 174.600 0.208 0.000 0.989 364 S CA 0.766 59.206 58.200 0.399 0.000 0.951 364 S CB -0.219 63.180 63.200 0.331 0.000 0.759 364 S HN 0.471 nan 8.310 nan 0.000 0.523 365 E N 0.371 120.655 120.200 0.140 0.000 2.204 365 E HA -0.026 4.325 4.350 0.002 0.000 0.194 365 E C 2.004 178.639 176.600 0.058 0.000 0.989 365 E CA 0.580 57.030 56.400 0.083 0.000 0.824 365 E CB 0.137 29.872 29.700 0.058 0.000 0.756 365 E HN 0.049 nan 8.360 nan 0.000 0.477 366 R N 0.081 120.611 120.500 0.049 0.000 2.517 366 R HA 0.171 4.512 4.340 0.002 0.000 0.265 366 R C -0.452 175.827 176.300 -0.036 0.000 0.921 366 R CA 0.050 56.155 56.100 0.009 0.000 1.054 366 R CB 0.769 31.067 30.300 -0.004 0.000 1.340 366 R HN -0.084 nan 8.270 nan 0.000 0.551 367 V N 2.879 122.751 119.914 -0.071 0.000 2.555 367 V HA 0.068 4.189 4.120 0.002 0.000 0.286 367 V C 0.908 176.880 176.094 -0.202 0.000 1.044 367 V CA 0.283 62.415 62.300 -0.279 0.000 1.026 367 V CB 1.512 32.893 31.823 -0.736 0.000 0.981 367 V HN 0.154 nan 8.190 nan 0.000 0.480 368 D N 2.044 122.334 120.400 -0.183 0.000 2.324 368 D HA 0.101 4.742 4.640 0.002 0.000 0.212 368 D C 0.349 176.607 176.300 -0.070 0.000 0.984 368 D CA 0.534 54.491 54.000 -0.071 0.000 0.885 368 D CB 0.887 41.669 40.800 -0.030 0.000 0.996 368 D HN 0.537 nan 8.370 nan 0.000 0.505 369 E N -0.027 120.075 120.200 -0.163 0.000 2.275 369 E HA 0.260 4.611 4.350 0.002 0.000 0.270 369 E C -1.286 175.238 176.600 -0.125 0.000 0.882 369 E CA -0.464 55.902 56.400 -0.057 0.000 0.758 369 E CB 1.728 31.484 29.700 0.093 0.000 1.195 369 E HN -0.002 nan 8.360 nan 0.000 0.419 370 W N 1.856 123.171 121.300 0.025 0.000 2.573 370 W HA 0.430 5.092 4.660 0.002 0.000 0.326 370 W C -0.521 175.971 176.519 -0.045 0.000 1.049 370 W CA -0.590 56.809 57.345 0.090 0.000 1.220 370 W CB 1.196 30.693 29.460 0.061 0.000 1.373 370 W HN 0.413 nan 8.180 nan 0.000 0.507 371 Y N 2.869 123.442 120.300 0.455 0.000 2.526 371 Y HA 0.422 4.974 4.550 0.003 0.000 0.328 371 Y C -0.082 176.087 175.900 0.448 0.000 0.995 371 Y CA -0.994 57.394 58.100 0.480 0.000 1.304 371 Y CB 0.824 39.438 38.460 0.255 0.000 1.096 371 Y HN 0.166 nan 8.280 nan 0.000 0.499 372 C N 2.830 122.453 119.300 0.539 0.000 2.350 372 C HA 0.925 5.386 4.460 0.002 0.000 0.348 372 C C 0.486 175.713 174.990 0.394 0.000 1.260 372 C CA -0.516 58.734 59.018 0.386 0.000 1.966 372 C CB -0.052 27.824 27.740 0.227 0.000 2.380 372 C HN 0.879 nan 8.230 nan 0.000 0.535 373 A N 4.684 127.680 122.820 0.293 0.000 2.498 373 A HA 0.967 5.288 4.320 0.002 0.000 0.298 373 A C -2.886 174.803 177.584 0.176 0.000 1.075 373 A CA -1.232 50.956 52.037 0.252 0.000 0.714 373 A CB 1.315 20.457 19.000 0.237 0.000 1.299 373 A HN 0.633 nan 8.150 nan 0.000 0.407 374 P HA 0.539 nan 4.420 nan 0.000 0.278 374 P C -0.974 176.392 177.300 0.110 0.000 1.258 374 P CA -0.239 62.922 63.100 0.101 0.000 0.811 374 P CB 0.864 32.608 31.700 0.074 0.000 1.063 375 L N 0.799 122.069 121.223 0.079 0.000 2.342 375 L HA 0.389 4.730 4.340 0.002 0.000 0.271 375 L C 0.678 177.559 176.870 0.019 0.000 1.008 375 L CA -1.007 53.877 54.840 0.074 0.000 0.818 375 L CB 1.535 43.600 42.059 0.011 0.000 1.296 375 L HN 0.298 nan 8.230 nan 0.000 0.427 376 E N 0.888 121.104 120.200 0.027 0.000 2.392 376 E HA 0.511 4.862 4.350 0.002 0.000 0.259 376 E C 0.383 176.953 176.600 -0.050 0.000 1.108 376 E CA 0.753 57.154 56.400 0.002 0.000 0.916 376 E CB 0.727 30.447 29.700 0.034 0.000 0.989 376 E HN 0.781 nan 8.360 nan 0.000 0.432 377 G N 1.881 110.659 108.800 -0.037 0.000 2.757 377 G HA2 -0.178 3.783 3.960 0.002 0.000 0.638 377 G HA3 -0.178 3.783 3.960 0.002 0.000 0.638 377 G C -1.875 172.989 174.900 -0.060 0.000 1.344 377 G CA -0.537 44.532 45.100 -0.053 0.000 0.855 377 G HN 0.521 nan 8.290 nan 0.000 0.537 378 P HA 0.038 nan 4.420 nan 0.000 0.223 378 P C 1.607 178.864 177.300 -0.072 0.000 1.151 378 P CA 1.058 64.119 63.100 -0.064 0.000 0.787 378 P CB 0.034 31.690 31.700 -0.072 0.000 0.788 379 R N -0.744 119.701 120.500 -0.092 0.000 2.280 379 R HA 0.216 4.557 4.340 0.002 0.000 0.195 379 R C 1.292 177.538 176.300 -0.090 0.000 0.935 379 R CA 0.150 56.191 56.100 -0.098 0.000 1.033 379 R CB -0.038 30.188 30.300 -0.123 0.000 0.964 379 R HN 0.150 nan 8.270 nan 0.000 0.489 380 G N 0.552 109.299 108.800 -0.089 0.000 2.444 380 G HA2 0.469 4.430 3.960 0.002 0.000 0.268 380 G HA3 0.469 4.430 3.960 0.002 0.000 0.268 380 G C -0.491 174.396 174.900 -0.021 0.000 1.203 380 G CA -0.471 44.590 45.100 -0.064 0.000 0.835 380 G HN 0.214 nan 8.290 nan 0.000 0.543 381 A N 1.313 124.135 122.820 0.004 0.000 2.371 381 A HA 0.610 4.931 4.320 0.002 0.000 0.257 381 A C 1.043 178.648 177.584 0.034 0.000 1.089 381 A CA 0.141 52.193 52.037 0.024 0.000 0.794 381 A CB 0.259 19.286 19.000 0.044 0.000 1.029 381 A HN 1.530 nan 8.150 nan 0.000 0.488 382 S N 0.897 116.615 115.700 0.031 0.000 2.632 382 S HA 0.491 4.962 4.470 0.002 0.000 0.267 382 S C 1.199 175.829 174.600 0.050 0.000 1.276 382 S CA -0.125 58.096 58.200 0.036 0.000 0.998 382 S CB 1.209 64.421 63.200 0.019 0.000 0.953 382 S HN 1.580 nan 8.310 nan 0.000 0.547 383 A N 1.256 124.112 122.820 0.060 0.000 2.019 383 A HA 0.165 4.486 4.320 0.002 0.000 0.219 383 A C 2.084 179.688 177.584 0.033 0.000 1.164 383 A CA 1.441 53.521 52.037 0.072 0.000 0.644 383 A CB -1.624 17.431 19.000 0.093 0.000 0.805 383 A HN 1.106 nan 8.150 nan 0.000 0.449 384 G N -0.978 107.828 108.800 0.011 0.000 2.421 384 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 384 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 384 G C 1.532 176.415 174.900 -0.029 0.000 1.143 384 G CA 0.820 45.909 45.100 -0.019 0.000 0.784 384 G HN 0.626 nan 8.290 nan 0.000 0.541 385 Q N -0.443 119.356 119.800 -0.000 0.000 2.297 385 Q HA 0.136 4.477 4.340 0.002 0.000 0.204 385 Q C 2.465 178.504 176.000 0.065 0.000 0.962 385 Q CA 0.493 56.304 55.803 0.014 0.000 0.879 385 Q CB -0.082 28.681 28.738 0.043 0.000 0.947 385 Q HN 0.459 nan 8.270 nan 0.000 0.462 386 L N -0.587 120.671 121.223 0.059 0.000 2.102 386 L HA 0.024 4.365 4.340 0.002 0.000 0.202 386 L C 2.478 179.340 176.870 -0.013 0.000 1.076 386 L CA 0.685 55.570 54.840 0.074 0.000 0.761 386 L CB -0.643 41.446 42.059 0.050 0.000 0.921 386 L HN 0.131 nan 8.230 nan 0.000 0.444 387 A N 1.068 123.857 122.820 -0.052 0.000 1.986 387 A HA -0.248 4.073 4.320 0.002 0.000 0.220 387 A C 2.174 179.669 177.584 -0.148 0.000 1.171 387 A CA 1.930 53.907 52.037 -0.100 0.000 0.640 387 A CB -0.655 18.303 19.000 -0.069 0.000 0.811 387 A HN 0.656 nan 8.150 nan 0.000 0.451 388 E N -1.040 119.041 120.200 -0.199 0.000 2.338 388 E HA -0.217 4.134 4.350 0.002 0.000 0.197 388 E C 1.018 177.363 176.600 -0.426 0.000 1.007 388 E CA 1.110 57.332 56.400 -0.297 0.000 0.849 388 E CB -0.473 29.036 29.700 -0.318 0.000 0.774 388 E HN 0.775 nan 8.360 nan 0.000 0.506 389 H N 0.050 119.052 119.070 -0.114 0.000 2.539 389 H HA 0.310 4.867 4.556 0.002 0.000 0.267 389 H C 0.498 175.715 175.328 -0.186 0.000 0.982 389 H CA 0.339 56.308 56.048 -0.132 0.000 1.146 389 H CB 0.385 30.064 29.762 -0.138 0.000 1.382 389 H HN 0.157 nan 8.280 nan 0.000 0.577 390 L N -0.108 121.023 121.223 -0.154 0.000 2.257 390 L HA 0.430 4.771 4.340 0.002 0.000 0.257 390 L C -0.323 176.478 176.870 -0.116 0.000 1.033 390 L CA -1.219 53.490 54.840 -0.218 0.000 0.835 390 L CB 2.631 44.418 42.059 -0.453 0.000 1.398 390 L HN -0.297 nan 8.230 nan 0.000 0.429 391 V N 0.186 120.064 119.914 -0.062 0.000 2.350 391 V HA 0.175 4.296 4.120 0.002 0.000 0.276 391 V C 0.331 176.425 176.094 0.000 0.000 1.028 391 V CA -0.463 61.827 62.300 -0.017 0.000 0.860 391 V CB 1.050 32.882 31.823 0.015 0.000 0.990 391 V HN 0.902 nan 8.190 nan 0.000 0.453 392 S N 2.946 118.634 115.700 -0.020 0.000 3.427 392 S HA -0.209 4.262 4.470 0.002 0.000 0.373 392 S C 0.819 175.411 174.600 -0.013 0.000 0.973 392 S CA 0.525 58.712 58.200 -0.022 0.000 1.218 392 S CB -0.968 62.224 63.200 -0.014 0.000 0.912 392 S HN 1.424 nan 8.310 nan 0.000 0.483 393 A N 1.089 123.899 122.820 -0.016 0.000 2.507 393 A HA 0.362 4.683 4.320 0.002 0.000 0.235 393 A C 0.743 178.300 177.584 -0.045 0.000 1.070 393 A CA 0.135 52.182 52.037 0.018 0.000 0.768 393 A CB 0.249 19.249 19.000 -0.000 0.000 1.011 393 A HN 0.614 nan 8.150 nan 0.000 0.502 394 R N 0.871 121.327 120.500 -0.073 0.000 2.491 394 R HA 0.286 4.627 4.340 0.002 0.000 0.283 394 R C -0.404 175.788 176.300 -0.180 0.000 1.072 394 R CA 0.212 56.186 56.100 -0.211 0.000 1.048 394 R CB 0.483 30.628 30.300 -0.259 0.000 0.983 394 R HN 0.775 nan 8.270 nan 0.000 0.450 395 Q N 2.381 121.955 119.800 -0.377 0.000 2.340 395 Q HA 0.413 4.754 4.340 0.002 0.000 0.268 395 Q C -1.178 174.547 176.000 -0.459 0.000 1.031 395 Q CA -0.456 55.210 55.803 -0.227 0.000 0.804 395 Q CB 1.811 30.478 28.738 -0.119 0.000 1.286 395 Q HN 0.384 nan 8.270 nan 0.000 0.448 396 F N -0.827 119.168 119.950 0.075 0.000 2.631 396 F HA 0.241 4.769 4.527 0.003 0.000 0.328 396 F C 1.388 177.225 175.800 0.061 0.000 1.067 396 F CA -0.708 57.337 58.000 0.076 0.000 0.969 396 F CB 1.556 40.623 39.000 0.113 0.000 1.332 396 F HN 0.595 nan 8.300 nan 0.000 0.490 397 S N -0.995 114.867 115.700 0.269 0.000 2.428 397 S HA 0.058 4.529 4.470 0.002 0.000 0.230 397 S C -0.273 174.401 174.600 0.125 0.000 1.014 397 S CA 1.112 59.400 58.200 0.148 0.000 0.957 397 S CB -0.675 62.593 63.200 0.113 0.000 0.784 397 S HN 0.756 nan 8.310 nan 0.000 0.499 398 D N -1.786 118.703 120.400 0.150 0.000 2.694 398 D HA 0.258 4.899 4.640 0.002 0.000 0.260 398 D C 0.488 176.842 176.300 0.089 0.000 1.250 398 D CA -0.670 53.376 54.000 0.077 0.000 0.763 398 D CB 0.886 41.682 40.800 -0.006 0.000 1.311 398 D HN -0.156 nan 8.370 nan 0.000 0.420 399 V N 0.268 120.221 119.914 0.065 0.000 2.343 399 V HA -0.216 3.905 4.120 0.002 0.000 0.247 399 V C 2.377 178.527 176.094 0.093 0.000 1.051 399 V CA 2.461 64.829 62.300 0.113 0.000 1.036 399 V CB -0.764 31.182 31.823 0.206 0.000 0.654 399 V HN 0.790 nan 8.190 nan 0.000 0.451 400 E N -0.005 120.235 120.200 0.067 0.000 2.077 400 E HA -0.223 4.128 4.350 0.002 0.000 0.193 400 E C 2.178 178.851 176.600 0.121 0.000 0.989 400 E CA 1.864 58.358 56.400 0.157 0.000 0.800 400 E CB -0.138 29.620 29.700 0.096 0.000 0.746 400 E HN 0.641 nan 8.360 nan 0.000 0.452 401 T N 0.663 115.236 114.554 0.032 0.000 2.746 401 T HA -0.135 4.216 4.350 0.002 0.000 0.267 401 T C 1.887 176.399 174.700 -0.313 0.000 1.039 401 T CA 1.303 63.384 62.100 -0.031 0.000 1.142 401 T CB -0.343 68.578 68.868 0.089 0.000 0.866 401 T HN 0.353 nan 8.240 nan 0.000 0.444 402 A N 0.686 123.227 122.820 -0.464 0.000 1.877 402 A HA -0.123 4.198 4.320 0.002 0.000 0.216 402 A C 2.067 179.331 177.584 -0.533 0.000 1.186 402 A CA 1.707 53.118 52.037 -1.042 0.000 0.620 402 A CB -1.143 17.649 19.000 -0.347 0.000 0.822 402 A HN 0.707 nan 8.150 nan 0.000 0.443 403 W N 0.870 121.954 121.300 -0.360 0.000 2.378 403 W HA -0.141 4.521 4.660 0.002 0.000 0.313 403 W C 2.279 178.633 176.519 -0.275 0.000 1.197 403 W CA 1.812 58.985 57.345 -0.287 0.000 1.304 403 W CB -0.376 28.981 29.460 -0.171 0.000 1.148 403 W HN 0.249 nan 8.180 nan 0.000 0.494 404 R N -0.094 120.095 120.500 -0.518 0.000 2.127 404 R HA -0.242 4.099 4.340 0.002 0.000 0.238 404 R C 2.120 178.133 176.300 -0.479 0.000 1.134 404 R CA 1.841 57.536 56.100 -0.674 0.000 0.975 404 R CB -0.655 29.437 30.300 -0.346 0.000 0.865 404 R HN 0.260 nan 8.270 nan 0.000 0.447 405 Q N 0.667 120.237 119.800 -0.384 0.000 2.123 405 Q HA -0.029 4.312 4.340 0.002 0.000 0.199 405 Q C 1.948 177.808 176.000 -0.234 0.000 0.966 405 Q CA 1.698 57.392 55.803 -0.182 0.000 0.845 405 Q CB -0.115 28.642 28.738 0.033 0.000 0.907 405 Q HN 0.324 nan 8.270 nan 0.000 0.439 406 A N 0.037 122.507 122.820 -0.583 0.000 1.902 406 A HA -0.161 4.160 4.320 0.002 0.000 0.217 406 A C 1.925 179.211 177.584 -0.497 0.000 1.181 406 A CA 1.738 53.252 52.037 -0.871 0.000 0.623 406 A CB -0.484 17.829 19.000 -1.145 0.000 0.818 406 A HN 0.407 nan 8.150 nan 0.000 0.443 407 M N -1.058 118.209 119.600 -0.555 0.000 2.132 407 M HA -0.112 4.369 4.480 0.002 0.000 0.263 407 M C 2.215 178.340 176.300 -0.293 0.000 1.065 407 M CA 1.778 56.807 55.300 -0.452 0.000 1.122 407 M CB -1.338 30.856 32.600 -0.677 0.000 1.365 407 M HN 0.572 nan 8.290 nan 0.000 0.411 408 Q N 1.081 120.716 119.800 -0.276 0.000 2.124 408 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 408 Q C 1.208 177.155 176.000 -0.088 0.000 0.977 408 Q CA 1.735 57.444 55.803 -0.157 0.000 0.850 408 Q CB -0.138 28.526 28.738 -0.124 0.000 0.901 408 Q HN 0.414 nan 8.270 nan 0.000 0.429 409 D N -0.144 120.217 120.400 -0.064 0.000 2.289 409 D HA 0.100 4.741 4.640 0.002 0.000 0.207 409 D C -0.149 176.141 176.300 -0.016 0.000 0.966 409 D CA 0.803 54.808 54.000 0.009 0.000 0.868 409 D CB -0.316 40.558 40.800 0.123 0.000 0.943 409 D HN 0.329 nan 8.370 nan 0.000 0.514 410 A N 1.386 124.163 122.820 -0.072 0.000 2.450 410 A HA 0.110 4.432 4.320 0.002 0.000 0.255 410 A C 0.313 177.870 177.584 -0.044 0.000 1.096 410 A CA -0.217 51.782 52.037 -0.064 0.000 0.778 410 A CB 0.381 19.318 19.000 -0.106 0.000 1.031 410 A HN -0.100 nan 8.150 nan 0.000 0.494 411 D N 1.650 122.034 120.400 -0.026 0.000 2.358 411 D HA 0.143 4.784 4.640 0.002 0.000 0.244 411 D C 1.378 177.662 176.300 -0.027 0.000 1.163 411 D CA 0.078 54.065 54.000 -0.023 0.000 0.945 411 D CB 0.807 41.600 40.800 -0.012 0.000 1.152 411 D HN 0.541 nan 8.370 nan 0.000 0.451 412 T N 0.635 115.175 114.554 -0.023 0.000 2.680 412 T HA -0.215 4.136 4.350 0.002 0.000 0.268 412 T C 1.607 176.296 174.700 -0.019 0.000 1.033 412 T CA 1.485 63.572 62.100 -0.021 0.000 1.152 412 T CB -0.033 68.825 68.868 -0.016 0.000 0.859 412 T HN 0.468 nan 8.240 nan 0.000 0.452 413 Q N 0.677 120.468 119.800 -0.016 0.000 2.403 413 Q HA 0.093 4.434 4.340 0.002 0.000 0.203 413 Q C -0.185 175.805 176.000 -0.016 0.000 0.932 413 Q CA 0.218 56.013 55.803 -0.013 0.000 0.945 413 Q CB -0.064 28.669 28.738 -0.009 0.000 1.045 413 Q HN 0.383 nan 8.270 nan 0.000 0.511 414 D N 1.309 121.695 120.400 -0.022 0.000 2.371 414 D HA 0.286 4.927 4.640 0.002 0.000 0.242 414 D C -0.521 175.758 176.300 -0.035 0.000 1.218 414 D CA -0.316 53.667 54.000 -0.027 0.000 0.945 414 D CB 1.459 42.239 40.800 -0.032 0.000 1.137 414 D HN -0.155 nan 8.370 nan 0.000 0.464 415 V N 1.185 121.075 119.914 -0.040 0.000 2.487 415 V HA 0.267 4.388 4.120 0.002 0.000 0.298 415 V C -0.163 175.891 176.094 -0.066 0.000 1.028 415 V CA -0.800 61.471 62.300 -0.048 0.000 0.860 415 V CB 1.942 33.745 31.823 -0.035 0.000 0.991 415 V HN 0.219 nan 8.190 nan 0.000 0.427 416 V N 6.340 126.211 119.914 -0.072 0.000 2.370 416 V HA 0.497 4.618 4.120 0.002 0.000 0.279 416 V C -0.297 175.756 176.094 -0.067 0.000 1.029 416 V CA -0.458 61.794 62.300 -0.080 0.000 0.870 416 V CB 1.516 33.294 31.823 -0.075 0.000 0.984 416 V HN 0.719 nan 8.190 nan 0.000 0.451 417 I N 6.174 126.702 120.570 -0.070 0.000 2.362 417 I HA 0.552 4.723 4.170 0.002 0.000 0.289 417 I C -0.444 175.654 176.117 -0.032 0.000 0.994 417 I CA -0.062 61.200 61.300 -0.064 0.000 1.158 417 I CB 1.697 39.667 38.000 -0.049 0.000 1.315 417 I HN 0.355 nan 8.210 nan 0.000 0.451 418 V N 7.908 127.795 119.914 -0.044 0.000 2.370 418 V HA 0.570 4.691 4.120 0.002 0.000 0.279 418 V C 0.009 176.093 176.094 -0.016 0.000 1.029 418 V CA -0.197 62.087 62.300 -0.027 0.000 0.870 418 V CB 0.569 32.330 31.823 -0.104 0.000 0.984 418 V HN 1.040 nan 8.190 nan 0.000 0.451 419 C N 1.725 121.053 119.300 0.047 0.000 3.336 419 C HA 0.988 5.450 4.460 0.002 0.000 0.339 419 C C 1.057 176.121 174.990 0.124 0.000 1.468 419 C CA 0.075 59.136 59.018 0.072 0.000 1.287 419 C CB 1.144 28.940 27.740 0.094 0.000 1.682 419 C HN 1.547 nan 8.230 nan 0.000 0.451 420 G N 0.082 108.969 108.800 0.145 0.000 2.259 420 G HA2 0.237 4.199 3.960 0.002 0.000 0.217 420 G HA3 0.237 4.199 3.960 0.002 0.000 0.217 420 G C 0.070 175.091 174.900 0.203 0.000 1.001 420 G CA 0.901 46.109 45.100 0.180 0.000 0.627 420 G HN 2.463 nan 8.290 nan 0.000 0.501 421 S N -2.266 113.545 115.700 0.185 0.000 2.611 421 S HA 0.594 5.065 4.470 0.002 0.000 0.270 421 S C 0.361 175.065 174.600 0.173 0.000 1.131 421 S CA 0.305 58.640 58.200 0.226 0.000 0.826 421 S CB 0.023 63.345 63.200 0.204 0.000 1.095 421 S HN 0.435 nan 8.310 nan 0.000 0.461 422 F N 1.569 121.480 119.950 -0.065 0.000 2.171 422 F HA -0.075 4.453 4.527 0.001 0.000 0.300 422 F C 2.434 178.058 175.800 -0.294 0.000 1.090 422 F CA 1.694 59.573 58.000 -0.203 0.000 1.293 422 F CB -0.112 38.683 39.000 -0.341 0.000 1.013 422 F HN 0.682 nan 8.300 nan 0.000 0.486 423 H N -0.895 118.176 119.070 0.003 0.000 2.353 423 H HA -0.106 4.451 4.556 0.003 0.000 0.300 423 H C 2.221 177.346 175.328 -0.338 0.000 1.090 423 H CA 1.883 57.785 56.048 -0.243 0.000 1.327 423 H CB -0.900 28.743 29.762 -0.198 0.000 1.383 423 H HN 0.222 nan 8.280 nan 0.000 0.508 424 T N 1.017 115.567 114.554 -0.007 0.000 2.674 424 T HA -0.105 4.246 4.350 0.002 0.000 0.265 424 T C 2.477 177.137 174.700 -0.067 0.000 1.039 424 T CA 1.356 63.467 62.100 0.020 0.000 1.150 424 T CB -0.608 68.309 68.868 0.081 0.000 0.864 424 T HN 0.070 nan 8.240 nan 0.000 0.427 425 V N 1.752 121.592 119.914 -0.123 0.000 2.295 425 V HA -0.164 3.957 4.120 0.002 0.000 0.246 425 V C 2.942 178.911 176.094 -0.209 0.000 1.049 425 V CA 1.718 63.903 62.300 -0.192 0.000 1.024 425 V CB -1.249 30.424 31.823 -0.250 0.000 0.648 425 V HN 0.562 nan 8.190 nan 0.000 0.447 426 A N -1.118 121.579 122.820 -0.205 0.000 1.902 426 A HA -0.245 4.076 4.320 0.002 0.000 0.217 426 A C 2.087 179.601 177.584 -0.117 0.000 1.181 426 A CA 1.762 53.699 52.037 -0.168 0.000 0.623 426 A CB -0.763 18.143 19.000 -0.157 0.000 0.818 426 A HN 0.648 nan 8.150 nan 0.000 0.443 427 H N -0.425 118.597 119.070 -0.081 0.000 2.352 427 H HA -0.098 4.459 4.556 0.002 0.000 0.299 427 H C 2.278 177.479 175.328 -0.211 0.000 1.097 427 H CA 1.748 57.743 56.048 -0.087 0.000 1.311 427 H CB -0.680 29.065 29.762 -0.028 0.000 1.377 427 H HN 0.288 nan 8.280 nan 0.000 0.504 428 V N 1.003 120.793 119.914 -0.206 0.000 2.379 428 V HA -0.249 3.872 4.120 0.002 0.000 0.245 428 V C 2.631 178.422 176.094 -0.505 0.000 1.044 428 V CA 1.543 63.510 62.300 -0.556 0.000 1.036 428 V CB -0.523 30.827 31.823 -0.790 0.000 0.664 428 V HN 0.307 nan 8.190 nan 0.000 0.453 429 M N 0.247 119.650 119.600 -0.328 0.000 2.106 429 M HA -0.205 4.276 4.480 0.002 0.000 0.259 429 M C 2.375 178.535 176.300 -0.232 0.000 1.068 429 M CA 2.336 57.486 55.300 -0.249 0.000 1.100 429 M CB -0.667 31.832 32.600 -0.168 0.000 1.351 429 M HN 0.398 nan 8.290 nan 0.000 0.404 430 A N 0.345 123.048 122.820 -0.196 0.000 1.898 430 A HA 0.026 4.347 4.320 0.002 0.000 0.216 430 A C 2.412 179.726 177.584 -0.450 0.000 1.181 430 A CA 1.736 53.649 52.037 -0.207 0.000 0.620 430 A CB -0.923 18.039 19.000 -0.064 0.000 0.819 430 A HN 0.494 nan 8.150 nan 0.000 0.442 431 A N -0.417 122.189 122.820 -0.356 0.000 1.978 431 A HA -0.001 4.320 4.320 0.002 0.000 0.220 431 A C 1.812 179.171 177.584 -0.374 0.000 1.170 431 A CA 1.469 53.301 52.037 -0.342 0.000 0.636 431 A CB -0.508 18.400 19.000 -0.154 0.000 0.810 431 A HN 0.460 nan 8.150 nan 0.000 0.448 432 L N -0.419 120.595 121.223 -0.349 0.000 2.629 432 L HA 0.099 4.440 4.340 0.002 0.000 0.230 432 L C 0.018 176.847 176.870 -0.068 0.000 1.151 432 L CA -0.167 54.589 54.840 -0.139 0.000 0.924 432 L CB -0.610 41.370 42.059 -0.132 0.000 1.137 432 L HN 0.473 nan 8.230 nan 0.000 0.457 433 H N -0.505 118.550 119.070 -0.025 0.000 2.484 433 H HA -0.190 4.367 4.556 0.001 0.000 0.321 433 H C 0.444 175.762 175.328 -0.016 0.000 1.065 433 H CA 0.377 56.419 56.048 -0.009 0.000 1.118 433 H CB -1.584 28.184 29.762 0.009 0.000 1.511 433 H HN 0.366 nan 8.280 nan 0.000 0.403 434 L N 0.000 121.225 121.223 0.004 0.000 2.949 434 L HA 0.000 4.341 4.340 0.002 0.000 0.249 434 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 434 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502