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 1nl4_1_B DATA FIRST_RESID 23 DATA SEQUENCE LYSLRPEHAR ERLQDDSVET VTSIEQAKVE EKIQEVFSSY KFNHLVPRLV DATA SEQUENCE LQREKHFHYL KRGLRQLTDA YECLDASRPW LCYWILHSLE LLDEPIPQIV DATA SEQUENCE ATDVCQFLEL CQSPDGGFGG GPGQYPHLAP TYAAVNALCI IGTEEAYNVI DATA SEQUENCE NREKLLQYLY SLKQPDGSFL MHVGGEVDVR SAYCAASVAS LTNIITPDLF DATA SEQUENCE EGTAEWIARC QNWEGGIGGV PGMEAHGGYT FCGLAALVIL KKERSLNLKS DATA SEQUENCE LLQWVTSRQM RFEGGFQGRC NKLVDGCYSF WQAGLLPLLH RALHAQGDPA DATA SEQUENCE LSMSHWMFHQ QALQEYILMC CQCPAGGLLD KPGKSRDFYH TCYCLSGLSI DATA SEQUENCE AQHFGSGAML HDVVMGVPEN VLQPTHPVYN IGPDKVIQAT THFLQKPVPG DATA SEQUENCE F 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.776 176.870 -0.156 0.000 1.165 23 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 23 L CB 0.000 41.915 42.059 -0.240 0.000 0.961 24 Y N 2.008 122.166 120.300 -0.237 0.000 2.139 24 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 24 Y C 2.095 177.712 175.900 -0.471 0.000 1.179 24 Y CA 2.565 60.510 58.100 -0.259 0.000 1.161 24 Y CB 0.193 38.520 38.460 -0.220 0.000 0.970 24 Y HN 0.653 nan 8.280 nan 0.000 0.511 25 S N 0.068 115.350 115.700 -0.697 0.000 2.395 25 S HA -0.049 4.421 4.470 0.000 0.000 0.225 25 S C 1.882 175.726 174.600 -1.261 0.000 1.027 25 S CA 1.171 58.497 58.200 -1.458 0.000 0.965 25 S CB -0.387 61.789 63.200 -1.707 0.000 0.812 25 S HN 0.446 nan 8.310 nan 0.000 0.482 26 L N 0.995 121.763 121.223 -0.758 0.000 2.551 26 L HA 0.069 4.410 4.340 0.000 0.000 0.228 26 L C 0.906 177.605 176.870 -0.284 0.000 1.153 26 L CA 0.391 54.964 54.840 -0.445 0.000 0.851 26 L CB -0.419 41.459 42.059 -0.303 0.000 0.959 26 L HN 0.139 nan 8.230 nan 0.000 0.451 27 R N 0.606 120.914 120.500 -0.319 0.000 2.694 27 R HA 0.036 4.376 4.340 0.000 0.000 0.268 27 R C -1.273 174.958 176.300 -0.116 0.000 1.061 27 R CA -1.233 54.757 56.100 -0.185 0.000 1.133 27 R CB 0.150 30.338 30.300 -0.186 0.000 1.020 27 R HN -0.142 nan 8.270 nan 0.000 0.475 28 P HA -0.140 nan 4.420 nan 0.000 0.222 28 P C 0.506 177.802 177.300 -0.007 0.000 1.153 28 P CA 1.008 64.102 63.100 -0.011 0.000 0.798 28 P CB 0.200 31.899 31.700 -0.001 0.000 0.796 29 E N -0.659 119.523 120.200 -0.030 0.000 2.285 29 E HA -0.210 4.140 4.350 0.000 0.000 0.194 29 E C 1.836 178.399 176.600 -0.061 0.000 0.997 29 E CA 0.823 57.204 56.400 -0.031 0.000 0.845 29 E CB -1.471 28.211 29.700 -0.029 0.000 0.782 29 E HN 0.423 nan 8.360 nan 0.000 0.491 30 H N 1.752 120.690 119.070 -0.219 0.000 2.489 30 H HA 0.080 4.637 4.556 0.000 0.000 0.293 30 H C 1.495 176.727 175.328 -0.160 0.000 1.066 30 H CA 1.351 57.203 56.048 -0.328 0.000 1.305 30 H CB 0.108 29.517 29.762 -0.588 0.000 1.386 30 H HN 0.217 nan 8.280 nan 0.000 0.551 31 A N 0.836 123.643 122.820 -0.022 0.000 2.248 31 A HA -0.063 4.257 4.320 0.000 0.000 0.210 31 A C 2.387 180.017 177.584 0.076 0.000 1.174 31 A CA 0.566 52.672 52.037 0.116 0.000 0.750 31 A CB -0.410 18.675 19.000 0.141 0.000 0.780 31 A HN 0.412 nan 8.150 nan 0.000 0.478 32 R N -0.400 120.089 120.500 -0.017 0.000 2.254 32 R HA 0.062 4.402 4.340 0.000 0.000 0.195 32 R C 0.777 177.068 176.300 -0.015 0.000 0.957 32 R CA 0.411 56.506 56.100 -0.008 0.000 1.024 32 R CB 0.122 30.412 30.300 -0.018 0.000 0.952 32 R HN 0.330 nan 8.270 nan 0.000 0.484 33 E N 1.081 121.245 120.200 -0.060 0.000 2.526 33 E HA -0.050 4.300 4.350 0.000 0.000 0.198 33 E C 0.136 176.807 176.600 0.118 0.000 1.091 33 E CA 0.191 56.573 56.400 -0.031 0.000 0.880 33 E CB -0.073 29.496 29.700 -0.219 0.000 0.873 33 E HN 0.064 nan 8.360 nan 0.000 0.527 34 R N 0.926 121.489 120.500 0.106 0.000 2.738 34 R HA 0.064 4.405 4.340 0.000 0.000 0.268 34 R C -0.015 176.211 176.300 -0.123 0.000 1.062 34 R CA -0.470 55.562 56.100 -0.113 0.000 1.158 34 R CB 0.206 30.438 30.300 -0.114 0.000 1.046 34 R HN -0.012 nan 8.270 nan 0.000 0.493 35 L N 2.825 123.930 121.223 -0.197 0.000 2.499 35 L HA 0.064 4.404 4.340 0.000 0.000 0.273 35 L C -0.683 176.141 176.870 -0.078 0.000 1.195 35 L CA 0.876 55.643 54.840 -0.122 0.000 0.882 35 L CB 0.669 42.646 42.059 -0.137 0.000 1.133 35 L HN 0.535 nan 8.230 nan 0.000 0.483 36 Q N 4.115 123.885 119.800 -0.050 0.000 2.456 36 Q HA 0.064 4.404 4.340 0.000 0.000 0.234 36 Q C 0.183 176.165 176.000 -0.031 0.000 1.061 36 Q CA -0.110 55.672 55.803 -0.034 0.000 0.896 36 Q CB 0.829 29.554 28.738 -0.021 0.000 1.233 36 Q HN 0.775 nan 8.270 nan 0.000 0.506 37 D N 2.566 122.946 120.400 -0.034 0.000 2.309 37 D HA -0.176 4.464 4.640 0.000 0.000 0.212 37 D C -0.072 176.218 176.300 -0.017 0.000 0.968 37 D CA 0.823 54.807 54.000 -0.028 0.000 0.882 37 D CB 0.376 41.158 40.800 -0.030 0.000 0.918 37 D HN 0.443 nan 8.370 nan 0.000 0.503 38 D N -1.571 118.820 120.400 -0.014 0.000 2.978 38 D HA -0.255 4.386 4.640 0.000 0.000 0.205 38 D C 0.665 176.960 176.300 -0.008 0.000 1.093 38 D CA 1.191 55.185 54.000 -0.008 0.000 1.006 38 D CB -1.373 39.423 40.800 -0.005 0.000 1.116 38 D HN 0.293 nan 8.370 nan 0.000 0.419 39 S N -3.087 112.607 115.700 -0.011 0.000 2.524 39 S HA -0.245 4.225 4.470 0.000 0.000 0.254 39 S C 0.462 175.057 174.600 -0.008 0.000 1.258 39 S CA 1.070 59.265 58.200 -0.009 0.000 1.448 39 S CB -0.695 62.501 63.200 -0.007 0.000 1.806 39 S HN 0.296 nan 8.310 nan 0.000 0.630 40 V N 3.968 123.878 119.914 -0.007 0.000 2.267 40 V HA 0.228 4.348 4.120 0.000 0.000 0.254 40 V C 0.559 176.650 176.094 -0.006 0.000 1.144 40 V CA -0.225 62.072 62.300 -0.005 0.000 0.992 40 V CB 0.149 31.971 31.823 -0.002 0.000 1.199 40 V HN 0.474 nan 8.190 nan 0.000 0.493 41 E N 2.872 123.067 120.200 -0.008 0.000 2.259 41 E HA 0.521 4.871 4.350 0.000 0.000 0.281 41 E C 0.011 176.607 176.600 -0.006 0.000 1.037 41 E CA -0.513 55.881 56.400 -0.009 0.000 0.854 41 E CB 1.387 31.080 29.700 -0.012 0.000 1.051 41 E HN 0.571 nan 8.360 nan 0.000 0.409 42 T N -1.216 113.335 114.554 -0.005 0.000 2.926 42 T HA 0.216 4.566 4.350 0.000 0.000 0.289 42 T C 1.173 175.871 174.700 -0.002 0.000 1.054 42 T CA -0.713 61.386 62.100 -0.001 0.000 1.015 42 T CB 1.218 70.088 68.868 0.004 0.000 1.167 42 T HN 0.208 nan 8.240 nan 0.000 0.526 43 V N 1.208 121.123 119.914 0.002 0.000 2.439 43 V HA -0.217 3.903 4.120 0.000 0.000 0.253 43 V C 2.838 178.932 176.094 0.000 0.000 1.074 43 V CA 2.678 64.979 62.300 0.002 0.000 1.076 43 V CB -1.666 30.162 31.823 0.008 0.000 0.664 43 V HN 1.081 nan 8.190 nan 0.000 0.461 44 T N 0.124 114.679 114.554 0.002 0.000 2.701 44 T HA -0.156 4.194 4.350 0.000 0.000 0.263 44 T C 2.112 176.805 174.700 -0.012 0.000 1.040 44 T CA 1.711 63.810 62.100 -0.001 0.000 1.147 44 T CB -0.366 68.505 68.868 0.005 0.000 0.865 44 T HN 0.636 nan 8.240 nan 0.000 0.426 45 S N 2.192 117.884 115.700 -0.015 0.000 2.365 45 S HA -0.139 4.331 4.470 0.000 0.000 0.221 45 S C 2.042 176.623 174.600 -0.032 0.000 1.037 45 S CA 1.359 59.544 58.200 -0.026 0.000 1.060 45 S CB -0.862 62.324 63.200 -0.023 0.000 0.974 45 S HN 0.408 nan 8.310 nan 0.000 0.427 46 I N 2.070 122.625 120.570 -0.024 0.000 2.093 46 I HA -0.309 3.862 4.170 0.000 0.000 0.239 46 I C 2.845 178.944 176.117 -0.030 0.000 1.026 46 I CA 1.739 63.024 61.300 -0.026 0.000 1.295 46 I CB -0.570 37.420 38.000 -0.017 0.000 1.007 46 I HN 0.226 nan 8.210 nan 0.000 0.401 47 E N 0.239 120.426 120.200 -0.022 0.000 2.038 47 E HA -0.290 4.060 4.350 0.000 0.000 0.195 47 E C 1.975 178.555 176.600 -0.033 0.000 1.000 47 E CA 1.492 57.880 56.400 -0.021 0.000 0.803 47 E CB -0.518 29.177 29.700 -0.009 0.000 0.750 47 E HN 0.469 nan 8.360 nan 0.000 0.448 48 Q N 0.975 120.752 119.800 -0.038 0.000 2.014 48 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 48 Q C 2.073 178.023 176.000 -0.083 0.000 0.993 48 Q CA 2.522 58.292 55.803 -0.055 0.000 0.850 48 Q CB -0.786 27.917 28.738 -0.058 0.000 0.916 48 Q HN 0.216 nan 8.270 nan 0.000 0.417 49 A N 0.628 123.395 122.820 -0.089 0.000 1.927 49 A HA -0.319 4.001 4.320 0.000 0.000 0.220 49 A C 2.065 179.587 177.584 -0.103 0.000 1.185 49 A CA 2.218 54.187 52.037 -0.114 0.000 0.639 49 A CB -0.709 18.239 19.000 -0.087 0.000 0.820 49 A HN 0.489 nan 8.150 nan 0.000 0.451 50 K N -0.744 119.614 120.400 -0.070 0.000 2.020 50 K HA -0.132 4.188 4.320 0.000 0.000 0.212 50 K C 1.952 178.516 176.600 -0.060 0.000 1.050 50 K CA 1.676 57.929 56.287 -0.057 0.000 0.929 50 K CB -0.536 31.941 32.500 -0.038 0.000 0.714 50 K HN 0.345 nan 8.250 nan 0.000 0.443 51 V N 1.849 121.731 119.914 -0.053 0.000 2.295 51 V HA -0.254 3.866 4.120 0.000 0.000 0.246 51 V C 2.090 178.150 176.094 -0.056 0.000 1.049 51 V CA 1.782 64.059 62.300 -0.038 0.000 1.024 51 V CB -0.497 31.316 31.823 -0.017 0.000 0.648 51 V HN 0.358 nan 8.190 nan 0.000 0.447 52 E N -0.401 119.732 120.200 -0.112 0.000 2.070 52 E HA -0.267 4.083 4.350 0.000 0.000 0.197 52 E C 2.360 178.869 176.600 -0.151 0.000 1.004 52 E CA 1.471 57.742 56.400 -0.215 0.000 0.805 52 E CB -0.162 29.255 29.700 -0.471 0.000 0.744 52 E HN 0.553 nan 8.360 nan 0.000 0.451 53 E N 0.890 121.014 120.200 -0.127 0.000 2.051 53 E HA -0.167 4.183 4.350 0.000 0.000 0.192 53 E C 1.959 178.520 176.600 -0.065 0.000 0.991 53 E CA 1.044 57.398 56.400 -0.077 0.000 0.799 53 E CB -0.096 29.565 29.700 -0.065 0.000 0.748 53 E HN 0.250 nan 8.360 nan 0.000 0.449 54 K N 0.369 120.726 120.400 -0.071 0.000 2.113 54 K HA -0.130 4.190 4.320 0.000 0.000 0.208 54 K C 2.116 178.644 176.600 -0.120 0.000 1.047 54 K CA 0.992 57.228 56.287 -0.084 0.000 0.928 54 K CB -0.055 32.404 32.500 -0.068 0.000 0.716 54 K HN 0.122 nan 8.250 nan 0.000 0.446 55 I N 1.227 121.729 120.570 -0.114 0.000 2.286 55 I HA -0.183 3.987 4.170 0.000 0.000 0.245 55 I C 2.545 178.430 176.117 -0.385 0.000 1.104 55 I CA 1.220 62.363 61.300 -0.261 0.000 1.397 55 I CB -1.018 36.884 38.000 -0.164 0.000 1.072 55 I HN 0.180 nan 8.210 nan 0.000 0.417 56 Q N 1.743 121.514 119.800 -0.048 0.000 2.062 56 Q HA -0.249 4.091 4.340 0.000 0.000 0.209 56 Q C 2.031 178.024 176.000 -0.012 0.000 0.996 56 Q CA 2.054 57.935 55.803 0.130 0.000 0.859 56 Q CB -0.268 28.596 28.738 0.211 0.000 0.920 56 Q HN 0.488 nan 8.270 nan 0.000 0.415 57 E N -1.021 119.114 120.200 -0.108 0.000 2.048 57 E HA -0.225 4.125 4.350 0.000 0.000 0.202 57 E C 1.988 178.454 176.600 -0.223 0.000 1.021 57 E CA 1.831 58.106 56.400 -0.209 0.000 0.825 57 E CB -0.303 29.282 29.700 -0.191 0.000 0.756 57 E HN 0.228 nan 8.360 nan 0.000 0.454 58 V N 0.922 120.711 119.914 -0.209 0.000 2.324 58 V HA -0.282 3.838 4.120 0.000 0.000 0.250 58 V C 2.017 178.112 176.094 0.003 0.000 1.060 58 V CA 1.824 64.018 62.300 -0.176 0.000 1.042 58 V CB -0.608 31.090 31.823 -0.209 0.000 0.650 58 V HN 0.289 nan 8.190 nan 0.000 0.450 59 F N 0.401 120.337 119.950 -0.023 0.000 2.046 59 F HA -0.201 4.326 4.527 0.000 0.000 0.297 59 F C 2.586 178.425 175.800 0.064 0.000 1.123 59 F CA 1.383 59.408 58.000 0.042 0.000 1.199 59 F CB -0.387 38.603 39.000 -0.016 0.000 0.972 59 F HN 0.100 nan 8.300 nan 0.000 0.474 60 S N -0.313 115.475 115.700 0.147 0.000 2.595 60 S HA -0.157 4.313 4.470 0.000 0.000 0.235 60 S C 1.909 176.383 174.600 -0.211 0.000 0.974 60 S CA 0.714 58.912 58.200 -0.003 0.000 0.942 60 S CB -0.344 62.769 63.200 -0.146 0.000 0.766 60 S HN 0.357 nan 8.310 nan 0.000 0.536 61 S N 1.412 116.929 115.700 -0.304 0.000 2.378 61 S HA -0.255 4.215 4.470 0.000 0.000 0.229 61 S C 1.571 175.892 174.600 -0.465 0.000 1.052 61 S CA 1.756 59.649 58.200 -0.511 0.000 1.084 61 S CB -0.504 62.278 63.200 -0.696 0.000 0.950 61 S HN 0.643 nan 8.310 nan 0.000 0.440 62 Y N 1.843 122.122 120.300 -0.034 0.000 2.089 62 Y HA -0.066 4.484 4.550 0.000 0.000 0.282 62 Y C 2.577 178.480 175.900 0.005 0.000 1.139 62 Y CA 1.653 59.747 58.100 -0.010 0.000 1.123 62 Y CB -0.754 37.704 38.460 -0.003 0.000 0.980 62 Y HN 0.250 nan 8.280 nan 0.000 0.493 63 K N -0.369 120.163 120.400 0.220 0.000 2.034 63 K HA -0.216 4.104 4.320 0.000 0.000 0.214 63 K C 1.828 178.464 176.600 0.059 0.000 1.051 63 K CA 2.155 58.554 56.287 0.187 0.000 0.931 63 K CB -0.718 31.945 32.500 0.272 0.000 0.715 63 K HN 0.143 nan 8.250 nan 0.000 0.446 64 F N 1.778 121.598 119.950 -0.217 0.000 2.161 64 F HA -0.161 4.366 4.527 0.000 0.000 0.300 64 F C 1.896 177.335 175.800 -0.601 0.000 1.089 64 F CA 1.058 58.867 58.000 -0.318 0.000 1.282 64 F CB -0.597 38.306 39.000 -0.162 0.000 1.010 64 F HN 0.125 nan 8.300 nan 0.000 0.485 65 N N -1.190 117.369 118.700 -0.234 0.000 2.353 65 N HA -0.046 4.694 4.740 0.000 0.000 0.185 65 N C -0.503 174.927 175.510 -0.133 0.000 1.098 65 N CA 0.416 53.349 53.050 -0.195 0.000 0.872 65 N CB -0.399 38.047 38.487 -0.069 0.000 0.970 65 N HN 0.424 nan 8.380 nan 0.000 0.467 66 H N -0.525 118.606 119.070 0.101 0.000 2.819 66 H HA -0.111 4.445 4.556 0.000 0.000 0.323 66 H C -0.828 174.546 175.328 0.077 0.000 1.243 66 H CA 0.242 56.338 56.048 0.080 0.000 1.163 66 H CB -1.996 27.797 29.762 0.051 0.000 1.493 66 H HN 0.170 nan 8.280 nan 0.000 0.434 67 L N -0.456 120.860 121.223 0.156 0.000 2.350 67 L HA 0.631 4.971 4.340 0.000 0.000 0.260 67 L C 0.120 177.082 176.870 0.152 0.000 1.015 67 L CA -1.644 53.280 54.840 0.140 0.000 0.821 67 L CB 2.050 44.184 42.059 0.126 0.000 1.370 67 L HN -0.014 nan 8.230 nan 0.000 0.416 68 V N 0.320 120.296 119.914 0.104 0.000 2.530 68 V HA 0.252 4.373 4.120 0.000 0.000 0.282 68 V C -2.158 173.970 176.094 0.057 0.000 1.048 68 V CA -1.595 60.740 62.300 0.058 0.000 0.997 68 V CB 0.166 32.004 31.823 0.024 0.000 0.987 68 V HN 0.575 nan 8.190 nan 0.000 0.477 69 P HA 0.363 nan 4.420 nan 0.000 0.271 69 P C -0.463 176.734 177.300 -0.173 0.000 1.226 69 P CA -0.126 62.765 63.100 -0.348 0.000 0.765 69 P CB 0.372 31.498 31.700 -0.957 0.000 0.835 70 R N 3.002 123.476 120.500 -0.043 0.000 2.545 70 R HA 0.304 4.644 4.340 0.000 0.000 0.289 70 R C -1.030 175.277 176.300 0.012 0.000 1.327 70 R CA -0.889 55.201 56.100 -0.017 0.000 1.040 70 R CB 0.537 30.848 30.300 0.018 0.000 1.176 70 R HN 0.329 nan 8.270 nan 0.000 0.518 71 L N 4.384 125.594 121.223 -0.022 0.000 2.485 71 L HA 0.188 4.528 4.340 0.000 0.000 0.279 71 L C -0.490 176.390 176.870 0.016 0.000 1.124 71 L CA 0.496 55.340 54.840 0.007 0.000 0.888 71 L CB 1.024 43.075 42.059 -0.012 0.000 1.217 71 L HN 0.233 nan 8.230 nan 0.000 0.464 72 V N 4.400 124.331 119.914 0.028 0.000 2.656 72 V HA 0.379 4.499 4.120 0.000 0.000 0.307 72 V C -0.405 175.702 176.094 0.021 0.000 1.051 72 V CA -0.905 61.406 62.300 0.019 0.000 0.893 72 V CB 2.213 34.042 31.823 0.010 0.000 0.999 72 V HN 0.406 nan 8.190 nan 0.000 0.426 73 L N 4.582 125.819 121.223 0.024 0.000 2.268 73 L HA 0.398 4.738 4.340 0.000 0.000 0.289 73 L C 0.852 177.703 176.870 -0.032 0.000 1.064 73 L CA 0.258 55.124 54.840 0.044 0.000 0.824 73 L CB 0.965 43.069 42.059 0.075 0.000 1.202 73 L HN 0.641 nan 8.230 nan 0.000 0.433 74 Q N 4.746 124.454 119.800 -0.153 0.000 2.683 74 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 74 Q C 1.300 177.016 176.000 -0.473 0.000 1.057 74 Q CA 0.251 55.847 55.803 -0.345 0.000 0.959 74 Q CB -0.668 27.803 28.738 -0.446 0.000 1.683 74 Q HN 0.694 nan 8.270 nan 0.000 0.423 75 R N 0.846 121.253 120.500 -0.155 0.000 2.113 75 R HA -0.219 4.121 4.340 0.000 0.000 0.244 75 R C 1.354 177.627 176.300 -0.045 0.000 1.142 75 R CA 1.449 57.531 56.100 -0.031 0.000 0.953 75 R CB 0.372 30.663 30.300 -0.014 0.000 0.860 75 R HN 0.264 nan 8.270 nan 0.000 0.438 76 E N 0.487 120.634 120.200 -0.088 0.000 2.028 76 E HA -0.172 4.178 4.350 0.000 0.000 0.191 76 E C 1.929 178.441 176.600 -0.147 0.000 0.988 76 E CA 1.189 57.513 56.400 -0.127 0.000 0.799 76 E CB -0.179 29.542 29.700 0.034 0.000 0.755 76 E HN 0.089 nan 8.360 nan 0.000 0.447 77 K N 0.166 120.554 120.400 -0.020 0.000 2.113 77 K HA -0.154 4.167 4.320 0.000 0.000 0.208 77 K C 2.004 178.660 176.600 0.093 0.000 1.047 77 K CA 1.199 57.527 56.287 0.068 0.000 0.928 77 K CB -0.289 32.170 32.500 -0.068 0.000 0.716 77 K HN 0.212 nan 8.250 nan 0.000 0.446 78 H N -1.538 117.581 119.070 0.081 0.000 2.363 78 H HA -0.066 4.490 4.556 0.000 0.000 0.301 78 H C 1.785 177.208 175.328 0.159 0.000 1.074 78 H CA 1.295 57.422 56.048 0.131 0.000 1.354 78 H CB -0.582 29.239 29.762 0.098 0.000 1.397 78 H HN 0.206 nan 8.280 nan 0.000 0.516 79 F N 1.574 121.533 119.950 0.016 0.000 2.171 79 F HA -0.197 4.330 4.527 0.000 0.000 0.300 79 F C 2.141 177.900 175.800 -0.068 0.000 1.090 79 F CA 1.601 59.543 58.000 -0.097 0.000 1.293 79 F CB -0.347 38.492 39.000 -0.267 0.000 1.013 79 F HN 0.206 nan 8.300 nan 0.000 0.486 80 H N -2.607 116.481 119.070 0.031 0.000 2.428 80 H HA -0.127 4.429 4.556 0.000 0.000 0.296 80 H C 1.839 177.162 175.328 -0.009 0.000 1.062 80 H CA 1.520 57.513 56.048 -0.092 0.000 1.350 80 H CB -0.478 29.330 29.762 0.076 0.000 1.403 80 H HN 0.397 nan 8.280 nan 0.000 0.533 81 Y N 1.774 122.119 120.300 0.076 0.000 2.089 81 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 81 Y C 1.994 177.948 175.900 0.090 0.000 1.139 81 Y CA 1.434 59.601 58.100 0.112 0.000 1.123 81 Y CB -0.666 37.889 38.460 0.160 0.000 0.980 81 Y HN 0.050 nan 8.280 nan 0.000 0.493 82 L N 0.480 121.708 121.223 0.009 0.000 1.989 82 L HA -0.255 4.085 4.340 0.000 0.000 0.211 82 L C 2.639 179.335 176.870 -0.291 0.000 1.071 82 L CA 2.122 56.848 54.840 -0.189 0.000 0.749 82 L CB -0.866 41.142 42.059 -0.085 0.000 0.890 82 L HN 0.143 nan 8.230 nan 0.000 0.431 83 K N 0.019 120.179 120.400 -0.400 0.000 2.059 83 K HA -0.254 4.066 4.320 0.000 0.000 0.212 83 K C 2.460 178.900 176.600 -0.266 0.000 1.050 83 K CA 1.577 57.604 56.287 -0.434 0.000 0.927 83 K CB -0.033 32.051 32.500 -0.693 0.000 0.714 83 K HN 0.137 nan 8.250 nan 0.000 0.447 84 R N -0.392 119.993 120.500 -0.192 0.000 2.088 84 R HA -0.111 4.229 4.340 0.000 0.000 0.232 84 R C 2.515 178.696 176.300 -0.198 0.000 1.136 84 R CA 1.733 57.755 56.100 -0.129 0.000 0.926 84 R CB -1.229 29.056 30.300 -0.025 0.000 0.837 84 R HN 0.506 nan 8.270 nan 0.000 0.429 85 G N 1.561 110.192 108.800 -0.282 0.000 2.475 85 G HA2 -0.266 3.695 3.960 0.000 0.000 0.220 85 G HA3 -0.266 3.695 3.960 0.000 0.000 0.220 85 G C 1.398 175.994 174.900 -0.506 0.000 1.125 85 G CA 0.620 45.422 45.100 -0.496 0.000 0.755 85 G HN 0.255 nan 8.290 nan 0.000 0.565 86 L N 0.202 121.178 121.223 -0.412 0.000 2.353 86 L HA 0.113 4.453 4.340 0.000 0.000 0.220 86 L C 2.433 179.141 176.870 -0.269 0.000 1.133 86 L CA 1.851 56.495 54.840 -0.326 0.000 0.798 86 L CB -0.178 41.732 42.059 -0.248 0.000 0.922 86 L HN 0.253 nan 8.230 nan 0.000 0.445 87 R N -0.045 120.310 120.500 -0.242 0.000 2.167 87 R HA 0.208 4.548 4.340 0.000 0.000 0.201 87 R C 0.006 176.190 176.300 -0.192 0.000 1.024 87 R CA 0.904 56.887 56.100 -0.195 0.000 1.053 87 R CB 0.188 30.401 30.300 -0.145 0.000 0.987 87 R HN 0.631 nan 8.270 nan 0.000 0.493 88 Q N -0.483 119.203 119.800 -0.190 0.000 2.594 88 Q HA 0.394 4.734 4.340 0.000 0.000 0.278 88 Q C -1.838 174.072 176.000 -0.150 0.000 0.961 88 Q CA -0.899 54.812 55.803 -0.155 0.000 0.844 88 Q CB 1.194 29.873 28.738 -0.098 0.000 1.475 88 Q HN 0.081 nan 8.270 nan 0.000 0.389 89 L N 0.990 122.144 121.223 -0.116 0.000 2.350 89 L HA 0.658 4.998 4.340 0.000 0.000 0.260 89 L C 0.233 177.147 176.870 0.073 0.000 1.015 89 L CA -0.908 53.885 54.840 -0.078 0.000 0.821 89 L CB 2.300 44.187 42.059 -0.288 0.000 1.370 89 L HN 0.938 nan 8.230 nan 0.000 0.416 90 T N -3.725 110.939 114.554 0.183 0.000 2.766 90 T HA 0.077 4.427 4.350 0.000 0.000 0.295 90 T C 0.686 175.517 174.700 0.219 0.000 1.024 90 T CA -0.173 62.038 62.100 0.184 0.000 1.018 90 T CB 0.615 69.596 68.868 0.188 0.000 1.002 90 T HN 0.748 nan 8.240 nan 0.000 0.532 91 D N 0.022 120.508 120.400 0.143 0.000 2.403 91 D HA 0.006 4.646 4.640 0.000 0.000 0.227 91 D C 1.771 178.142 176.300 0.120 0.000 0.995 91 D CA 0.821 54.893 54.000 0.121 0.000 0.928 91 D CB -0.629 40.218 40.800 0.077 0.000 0.887 91 D HN 0.674 nan 8.370 nan 0.000 0.529 92 A N -0.596 122.311 122.820 0.144 0.000 2.119 92 A HA -0.054 4.266 4.320 0.000 0.000 0.217 92 A C 1.204 178.747 177.584 -0.069 0.000 1.153 92 A CA 0.404 52.466 52.037 0.042 0.000 0.692 92 A CB -0.740 18.285 19.000 0.042 0.000 0.799 92 A HN 0.336 nan 8.150 nan 0.000 0.458 93 Y N -0.047 120.316 120.300 0.105 0.000 2.468 93 Y HA 0.122 4.672 4.550 0.000 0.000 0.268 93 Y C 1.908 177.870 175.900 0.104 0.000 1.177 93 Y CA 0.171 58.350 58.100 0.131 0.000 1.265 93 Y CB 0.053 38.611 38.460 0.163 0.000 1.103 93 Y HN 0.441 nan 8.280 nan 0.000 0.522 94 E N -0.350 119.942 120.200 0.154 0.000 2.118 94 E HA -0.268 4.082 4.350 0.000 0.000 0.195 94 E C 2.079 178.734 176.600 0.091 0.000 0.992 94 E CA 1.573 58.041 56.400 0.113 0.000 0.804 94 E CB -0.290 29.455 29.700 0.074 0.000 0.741 94 E HN 0.621 nan 8.360 nan 0.000 0.458 95 C N 0.146 119.479 119.300 0.055 0.000 2.434 95 C HA 0.027 4.487 4.460 0.000 0.000 0.298 95 C C 1.598 176.632 174.990 0.073 0.000 1.495 95 C CA -0.009 59.032 59.018 0.039 0.000 1.756 95 C CB -1.026 26.712 27.740 -0.004 0.000 1.647 95 C HN 0.349 nan 8.230 nan 0.000 0.579 96 L N 0.272 121.574 121.223 0.131 0.000 3.259 96 L HA 0.199 4.540 4.340 0.000 0.000 0.292 96 L C 1.578 178.546 176.870 0.164 0.000 1.219 96 L CA 0.516 55.460 54.840 0.175 0.000 1.035 96 L CB -0.400 41.847 42.059 0.313 0.000 1.424 96 L HN 0.211 nan 8.230 nan 0.000 0.603 97 D N 1.524 122.003 120.400 0.132 0.000 2.362 97 D HA -0.162 4.478 4.640 0.000 0.000 0.215 97 D C 1.409 177.768 176.300 0.097 0.000 0.978 97 D CA 1.343 55.412 54.000 0.115 0.000 0.921 97 D CB 0.450 41.301 40.800 0.085 0.000 0.895 97 D HN 0.329 nan 8.370 nan 0.000 0.494 98 A N -1.044 121.825 122.820 0.081 0.000 2.574 98 A HA 0.426 4.746 4.320 0.000 0.000 0.283 98 A C 0.785 178.419 177.584 0.084 0.000 1.270 98 A CA -0.291 51.779 52.037 0.055 0.000 0.945 98 A CB 0.497 19.502 19.000 0.009 0.000 1.127 98 A HN 0.039 nan 8.150 nan 0.000 0.522 99 S N -0.804 114.979 115.700 0.139 0.000 3.073 99 S HA 0.154 4.624 4.470 0.000 0.000 0.252 99 S C 1.216 175.939 174.600 0.204 0.000 0.953 99 S CA -0.510 57.828 58.200 0.230 0.000 1.105 99 S CB 0.039 63.342 63.200 0.171 0.000 1.070 99 S HN 0.597 nan 8.310 nan 0.000 0.574 100 R N 2.202 122.801 120.500 0.166 0.000 2.096 100 R HA -0.096 4.244 4.340 0.000 0.000 0.240 100 R C -1.066 175.300 176.300 0.110 0.000 1.139 100 R CA 1.777 57.981 56.100 0.174 0.000 0.952 100 R CB -1.685 28.803 30.300 0.312 0.000 0.854 100 R HN 0.290 nan 8.270 nan 0.000 0.436 101 P HA -0.195 nan 4.420 nan 0.000 0.218 101 P C 0.508 177.663 177.300 -0.241 0.000 1.146 101 P CA 1.240 64.251 63.100 -0.147 0.000 0.813 101 P CB -0.173 31.334 31.700 -0.320 0.000 0.778 102 W N -0.448 120.664 121.300 -0.313 0.000 2.379 102 W HA -0.074 4.587 4.660 0.000 0.000 0.307 102 W C 2.308 178.288 176.519 -0.899 0.000 1.200 102 W CA 0.416 57.347 57.345 -0.690 0.000 1.297 102 W CB -1.010 27.917 29.460 -0.888 0.000 1.140 102 W HN -0.158 nan 8.180 nan 0.000 0.507 103 L N -0.726 120.332 121.223 -0.275 0.000 2.127 103 L HA -0.302 4.038 4.340 0.000 0.000 0.211 103 L C 2.333 179.170 176.870 -0.055 0.000 1.089 103 L CA 1.103 55.927 54.840 -0.025 0.000 0.757 103 L CB -0.994 41.061 42.059 -0.008 0.000 0.899 103 L HN 0.129 nan 8.230 nan 0.000 0.434 104 C N -1.421 117.833 119.300 -0.077 0.000 2.442 104 C HA -0.236 4.224 4.460 0.000 0.000 0.279 104 C C 2.676 177.656 174.990 -0.017 0.000 1.237 104 C CA 0.651 59.631 59.018 -0.063 0.000 1.722 104 C CB -0.904 26.808 27.740 -0.046 0.000 2.056 104 C HN 0.548 nan 8.230 nan 0.000 0.469 105 Y N 1.104 121.305 120.300 -0.165 0.000 2.030 105 Y HA -0.236 4.314 4.550 0.000 0.000 0.274 105 Y C 2.400 178.371 175.900 0.118 0.000 1.153 105 Y CA 1.583 59.615 58.100 -0.113 0.000 1.115 105 Y CB -0.938 37.375 38.460 -0.246 0.000 0.969 105 Y HN 0.392 nan 8.280 nan 0.000 0.488 106 W N 0.609 121.844 121.300 -0.109 0.000 2.289 106 W HA -0.326 4.334 4.660 0.000 0.000 0.331 106 W C 2.634 179.017 176.519 -0.228 0.000 1.283 106 W CA 1.921 59.118 57.345 -0.247 0.000 1.252 106 W CB -1.591 27.911 29.460 0.071 0.000 1.153 106 W HN 0.227 nan 8.180 nan 0.000 0.467 107 I N -0.487 120.156 120.570 0.123 0.000 2.127 107 I HA -0.311 3.859 4.170 0.000 0.000 0.241 107 I C 2.348 178.428 176.117 -0.061 0.000 1.075 107 I CA 1.197 62.467 61.300 -0.051 0.000 1.334 107 I CB -0.982 36.892 38.000 -0.210 0.000 1.040 107 I HN -0.157 nan 8.210 nan 0.000 0.405 108 L N 0.095 121.285 121.223 -0.056 0.000 2.549 108 L HA -0.227 4.113 4.340 0.000 0.000 0.230 108 L C 2.201 179.071 176.870 0.001 0.000 1.162 108 L CA 1.708 56.528 54.840 -0.034 0.000 0.834 108 L CB -0.973 41.072 42.059 -0.023 0.000 0.947 108 L HN 0.340 nan 8.230 nan 0.000 0.452 109 H N -2.544 116.401 119.070 -0.208 0.000 2.460 109 H HA 0.121 4.677 4.556 0.000 0.000 0.297 109 H C 2.232 177.458 175.328 -0.169 0.000 1.023 109 H CA 1.063 56.967 56.048 -0.239 0.000 1.321 109 H CB 0.238 29.683 29.762 -0.528 0.000 1.455 109 H HN 0.134 nan 8.280 nan 0.000 0.539 110 S N 1.032 116.603 115.700 -0.214 0.000 2.359 110 S HA -0.165 4.306 4.470 0.000 0.000 0.223 110 S C 2.308 176.837 174.600 -0.119 0.000 1.039 110 S CA 1.614 59.682 58.200 -0.219 0.000 1.042 110 S CB -0.527 62.606 63.200 -0.112 0.000 0.915 110 S HN 0.351 nan 8.310 nan 0.000 0.439 111 L N 1.447 122.645 121.223 -0.041 0.000 1.990 111 L HA -0.226 4.114 4.340 0.000 0.000 0.213 111 L C 2.779 179.648 176.870 -0.002 0.000 1.072 111 L CA 1.861 56.719 54.840 0.031 0.000 0.755 111 L CB -0.790 41.297 42.059 0.047 0.000 0.889 111 L HN 0.424 nan 8.230 nan 0.000 0.432 112 E N 0.685 120.871 120.200 -0.024 0.000 2.086 112 E HA -0.283 4.067 4.350 0.000 0.000 0.205 112 E C 2.306 178.872 176.600 -0.057 0.000 1.027 112 E CA 1.853 58.245 56.400 -0.013 0.000 0.830 112 E CB -0.158 29.577 29.700 0.057 0.000 0.751 112 E HN 0.444 nan 8.360 nan 0.000 0.456 113 L N 0.436 121.561 121.223 -0.164 0.000 2.056 113 L HA -0.155 4.185 4.340 0.000 0.000 0.207 113 L C 2.435 179.268 176.870 -0.061 0.000 1.078 113 L CA 0.749 55.497 54.840 -0.153 0.000 0.749 113 L CB -0.195 41.697 42.059 -0.279 0.000 0.901 113 L HN 0.208 nan 8.230 nan 0.000 0.433 114 L N -0.338 120.860 121.223 -0.041 0.000 2.622 114 L HA -0.109 4.231 4.340 0.000 0.000 0.233 114 L C 0.731 177.595 176.870 -0.011 0.000 1.156 114 L CA 0.241 55.082 54.840 0.002 0.000 0.866 114 L CB -0.585 41.505 42.059 0.051 0.000 0.980 114 L HN 0.351 nan 8.230 nan 0.000 0.448 115 D N -0.037 120.353 120.400 -0.016 0.000 3.059 115 D HA -0.184 4.456 4.640 0.000 0.000 0.220 115 D C 0.489 176.771 176.300 -0.030 0.000 1.169 115 D CA 0.787 54.776 54.000 -0.020 0.000 0.902 115 D CB -0.236 40.551 40.800 -0.022 0.000 1.116 115 D HN 0.332 nan 8.370 nan 0.000 0.417 116 E N 0.363 120.557 120.200 -0.009 0.000 2.371 116 E HA 0.349 4.699 4.350 0.000 0.000 0.257 116 E C -1.832 174.787 176.600 0.033 0.000 1.134 116 E CA -1.064 55.331 56.400 -0.008 0.000 0.919 116 E CB 0.133 29.916 29.700 0.139 0.000 1.025 116 E HN 0.305 nan 8.360 nan 0.000 0.438 117 P HA 0.244 nan 4.420 nan 0.000 0.278 117 P C -0.393 176.945 177.300 0.064 0.000 1.238 117 P CA -0.214 62.912 63.100 0.044 0.000 0.794 117 P CB 0.713 32.433 31.700 0.033 0.000 0.955 118 I N 2.642 123.227 120.570 0.025 0.000 2.697 118 I HA 0.238 4.408 4.170 0.000 0.000 0.279 118 I C -2.284 173.830 176.117 -0.004 0.000 1.171 118 I CA -2.792 58.513 61.300 0.009 0.000 1.135 118 I CB -0.242 37.752 38.000 -0.010 0.000 1.445 118 I HN 0.105 nan 8.210 nan 0.000 0.541 119 P HA -0.069 nan 4.420 nan 0.000 0.259 119 P C 0.934 178.223 177.300 -0.019 0.000 1.155 119 P CA 0.421 63.519 63.100 -0.003 0.000 0.759 119 P CB 0.470 32.172 31.700 0.003 0.000 0.753 120 Q N 1.846 121.633 119.800 -0.022 0.000 2.522 120 Q HA -0.162 4.178 4.340 0.000 0.000 0.216 120 Q C 0.955 176.937 176.000 -0.030 0.000 0.986 120 Q CA 1.083 56.868 55.803 -0.031 0.000 0.901 120 Q CB -0.351 28.370 28.738 -0.029 0.000 0.954 120 Q HN 0.528 nan 8.270 nan 0.000 0.502 121 I N -1.876 118.680 120.570 -0.025 0.000 3.172 121 I HA -0.099 4.071 4.170 0.000 0.000 0.278 121 I C 1.966 178.066 176.117 -0.029 0.000 1.174 121 I CA 0.276 61.561 61.300 -0.024 0.000 1.445 121 I CB -0.378 37.610 38.000 -0.020 0.000 1.175 121 I HN -0.070 nan 8.210 nan 0.000 0.447 122 V N 1.164 121.059 119.914 -0.032 0.000 2.343 122 V HA -0.250 3.870 4.120 0.000 0.000 0.247 122 V C 2.708 178.776 176.094 -0.043 0.000 1.051 122 V CA 2.120 64.394 62.300 -0.042 0.000 1.036 122 V CB -0.478 31.318 31.823 -0.045 0.000 0.654 122 V HN 0.411 nan 8.190 nan 0.000 0.451 123 A N -0.796 121.999 122.820 -0.042 0.000 1.917 123 A HA -0.256 4.064 4.320 0.000 0.000 0.219 123 A C 2.340 179.899 177.584 -0.043 0.000 1.182 123 A CA 2.835 54.842 52.037 -0.049 0.000 0.633 123 A CB -1.263 17.701 19.000 -0.059 0.000 0.819 123 A HN 0.565 nan 8.150 nan 0.000 0.448 124 T N 0.366 114.897 114.554 -0.037 0.000 2.652 124 T HA -0.151 4.199 4.350 0.000 0.000 0.267 124 T C 1.553 176.248 174.700 -0.009 0.000 1.039 124 T CA 1.541 63.625 62.100 -0.026 0.000 1.153 124 T CB -0.513 68.341 68.868 -0.023 0.000 0.863 124 T HN 0.531 nan 8.240 nan 0.000 0.428 125 D N 0.971 121.364 120.400 -0.012 0.000 2.106 125 D HA -0.100 4.540 4.640 0.000 0.000 0.191 125 D C 2.322 178.641 176.300 0.033 0.000 0.997 125 D CA 0.885 54.885 54.000 -0.001 0.000 0.834 125 D CB -0.816 39.964 40.800 -0.033 0.000 0.956 125 D HN 0.204 nan 8.370 nan 0.000 0.448 126 V N 1.233 121.153 119.914 0.010 0.000 2.250 126 V HA -0.340 3.780 4.120 0.000 0.000 0.250 126 V C 2.881 179.018 176.094 0.071 0.000 1.060 126 V CA 1.713 64.040 62.300 0.045 0.000 1.030 126 V CB -0.794 31.023 31.823 -0.010 0.000 0.643 126 V HN 0.309 nan 8.190 nan 0.000 0.445 127 C N -0.756 118.554 119.300 0.018 0.000 2.376 127 C HA -0.283 4.177 4.460 0.000 0.000 0.275 127 C C 2.897 177.914 174.990 0.045 0.000 1.200 127 C CA 1.957 60.981 59.018 0.010 0.000 1.756 127 C CB -1.092 26.642 27.740 -0.011 0.000 2.050 127 C HN 0.706 nan 8.230 nan 0.000 0.460 128 Q N -0.962 118.874 119.800 0.059 0.000 2.124 128 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 128 Q C 2.042 178.120 176.000 0.129 0.000 0.977 128 Q CA 1.726 57.574 55.803 0.075 0.000 0.850 128 Q CB -0.308 28.467 28.738 0.062 0.000 0.901 128 Q HN 0.700 nan 8.270 nan 0.000 0.429 129 F N 0.714 120.653 119.950 -0.017 0.000 2.128 129 F HA -0.099 4.428 4.527 0.000 0.000 0.295 129 F C 1.665 177.468 175.800 0.006 0.000 1.100 129 F CA 1.122 59.113 58.000 -0.015 0.000 1.260 129 F CB -0.323 38.655 39.000 -0.037 0.000 1.009 129 F HN 0.041 nan 8.300 nan 0.000 0.476 130 L N 0.172 121.352 121.223 -0.071 0.000 2.079 130 L HA -0.245 4.095 4.340 0.000 0.000 0.210 130 L C 2.461 179.326 176.870 -0.010 0.000 1.081 130 L CA 1.901 56.633 54.840 -0.180 0.000 0.752 130 L CB -0.801 41.175 42.059 -0.138 0.000 0.896 130 L HN 0.234 nan 8.230 nan 0.000 0.433 131 E N 0.414 120.631 120.200 0.027 0.000 2.130 131 E HA -0.241 4.109 4.350 0.000 0.000 0.196 131 E C 2.206 178.789 176.600 -0.027 0.000 0.998 131 E CA 1.148 57.575 56.400 0.046 0.000 0.806 131 E CB -0.045 29.675 29.700 0.034 0.000 0.738 131 E HN 0.439 nan 8.360 nan 0.000 0.459 132 L N -0.540 120.630 121.223 -0.089 0.000 2.376 132 L HA -0.117 4.223 4.340 0.000 0.000 0.219 132 L C 2.190 178.953 176.870 -0.179 0.000 1.133 132 L CA 0.276 55.047 54.840 -0.115 0.000 0.816 132 L CB 0.067 42.072 42.059 -0.090 0.000 0.933 132 L HN 0.333 nan 8.230 nan 0.000 0.449 133 C N -1.166 117.991 119.300 -0.240 0.000 2.504 133 C HA -0.027 4.433 4.460 0.000 0.000 0.279 133 C C 1.575 176.524 174.990 -0.069 0.000 1.358 133 C CA -0.446 58.465 59.018 -0.179 0.000 1.747 133 C CB -0.458 27.132 27.740 -0.250 0.000 2.037 133 C HN 0.414 nan 8.230 nan 0.000 0.503 134 Q N 1.711 121.457 119.800 -0.090 0.000 2.286 134 Q HA 0.056 4.396 4.340 0.000 0.000 0.290 134 Q C 0.258 176.036 176.000 -0.371 0.000 1.049 134 Q CA 0.321 55.791 55.803 -0.554 0.000 0.923 134 Q CB 0.528 28.941 28.738 -0.543 0.000 1.183 134 Q HN 0.534 nan 8.270 nan 0.000 0.383 135 S N 4.139 119.584 115.700 -0.425 0.000 2.616 135 S HA 0.384 4.855 4.470 0.000 0.000 0.277 135 S C -1.738 172.726 174.600 -0.226 0.000 1.234 135 S CA -1.543 56.505 58.200 -0.253 0.000 1.028 135 S CB 0.906 63.970 63.200 -0.226 0.000 0.988 135 S HN 0.651 nan 8.310 nan 0.000 0.522 136 P HA 0.063 nan 4.420 nan 0.000 0.230 136 P C -0.030 177.217 177.300 -0.089 0.000 1.158 136 P CA 0.768 63.809 63.100 -0.097 0.000 0.769 136 P CB 0.043 31.709 31.700 -0.057 0.000 0.807 137 D N -0.505 119.830 120.400 -0.109 0.000 2.369 137 D HA 0.268 4.908 4.640 0.000 0.000 0.211 137 D C 1.139 177.383 176.300 -0.094 0.000 1.077 137 D CA 0.592 54.549 54.000 -0.073 0.000 0.842 137 D CB 0.491 41.259 40.800 -0.053 0.000 0.947 137 D HN 0.146 nan 8.370 nan 0.000 0.509 138 G N -0.274 108.401 108.800 -0.207 0.000 2.663 138 G HA2 0.395 4.356 3.960 0.000 0.000 0.686 138 G HA3 0.395 4.356 3.960 0.000 0.000 0.686 138 G C 0.292 174.845 174.900 -0.577 0.000 1.246 138 G CA -0.479 44.460 45.100 -0.269 0.000 0.795 138 G HN 0.694 nan 8.290 nan 0.000 0.627 139 G N -0.861 107.585 108.800 -0.590 0.000 2.782 139 G HA2 0.340 4.301 3.960 0.000 0.000 0.228 139 G HA3 0.340 4.301 3.960 0.000 0.000 0.228 139 G C -0.388 174.026 174.900 -0.811 0.000 1.372 139 G CA 0.216 44.923 45.100 -0.655 0.000 0.862 139 G HN 1.781 nan 8.290 nan 0.000 0.547 140 F N 0.134 119.931 119.950 -0.254 0.000 2.561 140 F HA 0.715 5.242 4.527 0.000 0.000 0.321 140 F C 1.065 176.796 175.800 -0.114 0.000 1.065 140 F CA 0.197 58.089 58.000 -0.181 0.000 0.934 140 F CB 2.204 41.097 39.000 -0.179 0.000 1.215 140 F HN 0.828 nan 8.300 nan 0.000 0.471 141 G N -0.283 108.561 108.800 0.074 0.000 2.552 141 G HA2 0.444 4.404 3.960 0.000 0.000 0.324 141 G HA3 0.444 4.404 3.960 0.000 0.000 0.324 141 G C 0.766 175.689 174.900 0.037 0.000 1.217 141 G CA -0.428 44.703 45.100 0.053 0.000 0.989 141 G HN 0.911 nan 8.290 nan 0.000 0.490 142 G N -1.507 107.312 108.800 0.032 0.000 2.559 142 G HA2 0.420 4.381 3.960 0.000 0.000 0.216 142 G HA3 0.420 4.381 3.960 0.000 0.000 0.216 142 G C 0.733 175.656 174.900 0.039 0.000 1.126 142 G CA 1.116 46.240 45.100 0.040 0.000 0.778 142 G HN 1.271 nan 8.290 nan 0.000 0.543 143 G N -1.420 107.377 108.800 -0.006 0.000 2.441 143 G HA2 0.488 4.448 3.960 0.000 0.000 0.294 143 G HA3 0.488 4.448 3.960 0.000 0.000 0.294 143 G C -3.391 171.462 174.900 -0.078 0.000 1.393 143 G CA -0.948 44.147 45.100 -0.007 0.000 0.796 143 G HN -0.101 nan 8.290 nan 0.000 0.494 144 P HA 0.309 nan 4.420 nan 0.000 0.263 144 P C 1.004 178.285 177.300 -0.032 0.000 1.195 144 P CA 1.856 64.917 63.100 -0.065 0.000 0.762 144 P CB 0.887 32.593 31.700 0.011 0.000 0.799 145 G N 1.875 110.650 108.800 -0.042 0.000 2.176 145 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 145 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 145 G C 0.034 174.899 174.900 -0.058 0.000 0.979 145 G CA -0.302 44.777 45.100 -0.034 0.000 0.641 145 G HN 0.568 nan 8.290 nan 0.000 0.530 146 Q N -0.476 119.291 119.800 -0.055 0.000 2.230 146 Q HA 0.532 4.872 4.340 0.000 0.000 0.248 146 Q C 0.019 176.044 176.000 0.041 0.000 0.915 146 Q CA -0.780 54.976 55.803 -0.077 0.000 0.900 146 Q CB 1.012 29.722 28.738 -0.048 0.000 1.229 146 Q HN 0.481 nan 8.270 nan 0.000 0.439 147 Y N 2.414 122.719 120.300 0.008 0.000 2.702 147 Y HA 0.002 4.552 4.550 0.000 0.000 0.336 147 Y C -1.566 174.342 175.900 0.013 0.000 1.235 147 Y CA -1.848 56.262 58.100 0.018 0.000 1.492 147 Y CB 0.037 38.542 38.460 0.075 0.000 1.308 147 Y HN 0.408 nan 8.280 nan 0.000 0.589 148 P HA -0.056 nan 4.420 nan 0.000 0.269 148 P C -0.898 176.506 177.300 0.175 0.000 1.209 148 P CA 0.666 63.729 63.100 -0.061 0.000 0.776 148 P CB 0.880 32.260 31.700 -0.534 0.000 0.876 149 H N 1.905 121.042 119.070 0.112 0.000 2.974 149 H HA 0.199 4.755 4.556 0.000 0.000 0.366 149 H C 0.797 176.294 175.328 0.283 0.000 1.155 149 H CA -0.592 55.608 56.048 0.253 0.000 1.186 149 H CB 1.527 31.370 29.762 0.136 0.000 1.799 149 H HN 0.200 nan 8.280 nan 0.000 0.541 150 L N 2.752 124.150 121.223 0.292 0.000 2.079 150 L HA -0.189 4.152 4.340 0.000 0.000 0.210 150 L C 2.542 179.645 176.870 0.389 0.000 1.081 150 L CA 1.574 56.604 54.840 0.316 0.000 0.752 150 L CB -0.504 41.641 42.059 0.143 0.000 0.896 150 L HN 0.689 nan 8.230 nan 0.000 0.433 151 A N 0.782 123.989 122.820 0.645 0.000 1.841 151 A HA -0.155 4.166 4.320 0.000 0.000 0.216 151 A C -0.078 177.665 177.584 0.266 0.000 1.199 151 A CA 1.878 54.300 52.037 0.641 0.000 0.621 151 A CB -1.928 17.537 19.000 0.776 0.000 0.835 151 A HN 0.282 nan 8.150 nan 0.000 0.445 152 P HA -0.080 nan 4.420 nan 0.000 0.218 152 P C 1.417 178.591 177.300 -0.209 0.000 1.149 152 P CA 1.767 64.762 63.100 -0.175 0.000 0.817 152 P CB -0.276 31.446 31.700 0.038 0.000 0.785 153 T N -1.258 113.328 114.554 0.055 0.000 2.708 153 T HA -0.219 4.131 4.350 0.000 0.000 0.266 153 T C 1.630 176.261 174.700 -0.116 0.000 1.037 153 T CA 1.396 63.557 62.100 0.101 0.000 1.146 153 T CB -1.166 67.850 68.868 0.246 0.000 0.865 153 T HN 0.132 nan 8.240 nan 0.000 0.435 154 Y N 2.184 122.349 120.300 -0.225 0.000 2.165 154 Y HA -0.091 4.460 4.550 0.000 0.000 0.286 154 Y C 2.471 178.010 175.900 -0.602 0.000 1.155 154 Y CA 1.093 58.997 58.100 -0.327 0.000 1.164 154 Y CB -0.738 37.598 38.460 -0.207 0.000 0.978 154 Y HN 0.169 nan 8.280 nan 0.000 0.513 155 A N 1.036 123.280 122.820 -0.959 0.000 1.858 155 A HA -0.134 4.186 4.320 0.000 0.000 0.216 155 A C 2.489 179.543 177.584 -0.883 0.000 1.190 155 A CA 2.188 53.448 52.037 -1.295 0.000 0.617 155 A CB -1.673 16.299 19.000 -1.713 0.000 0.827 155 A HN 0.691 nan 8.150 nan 0.000 0.443 156 A N -0.468 121.876 122.820 -0.793 0.000 1.873 156 A HA -0.100 4.220 4.320 0.000 0.000 0.218 156 A C 2.271 179.434 177.584 -0.701 0.000 1.193 156 A CA 2.210 53.733 52.037 -0.858 0.000 0.629 156 A CB -1.214 16.832 19.000 -1.591 0.000 0.826 156 A HN 0.476 nan 8.150 nan 0.000 0.447 157 V N 0.651 120.186 119.914 -0.632 0.000 2.233 157 V HA -0.307 3.813 4.120 0.000 0.000 0.247 157 V C 2.387 178.263 176.094 -0.363 0.000 1.050 157 V CA 2.353 64.411 62.300 -0.404 0.000 1.010 157 V CB -1.215 30.418 31.823 -0.318 0.000 0.637 157 V HN 0.572 nan 8.190 nan 0.000 0.444 158 N N 0.346 118.721 118.700 -0.540 0.000 2.060 158 N HA -0.201 4.539 4.740 0.000 0.000 0.195 158 N C 1.840 177.215 175.510 -0.224 0.000 1.028 158 N CA 1.909 54.687 53.050 -0.453 0.000 0.861 158 N CB -0.779 37.198 38.487 -0.849 0.000 1.029 158 N HN 0.501 nan 8.380 nan 0.000 0.428 159 A N 1.236 123.909 122.820 -0.244 0.000 1.852 159 A HA -0.182 4.138 4.320 0.000 0.000 0.217 159 A C 2.344 179.865 177.584 -0.105 0.000 1.215 159 A CA 1.671 53.640 52.037 -0.113 0.000 0.641 159 A CB -1.208 17.689 19.000 -0.172 0.000 0.838 159 A HN 0.316 nan 8.150 nan 0.000 0.450 160 L N -0.945 120.190 121.223 -0.146 0.000 2.151 160 L HA -0.336 4.004 4.340 0.000 0.000 0.215 160 L C 2.760 179.611 176.870 -0.031 0.000 1.084 160 L CA 1.574 56.363 54.840 -0.086 0.000 0.764 160 L CB -0.751 41.281 42.059 -0.045 0.000 0.891 160 L HN 0.595 nan 8.230 nan 0.000 0.435 161 C N -0.392 118.917 119.300 0.015 0.000 2.476 161 C HA -0.089 4.372 4.460 0.000 0.000 0.278 161 C C 2.693 177.707 174.990 0.041 0.000 1.274 161 C CA 0.171 59.259 59.018 0.117 0.000 1.713 161 C CB -0.472 27.308 27.740 0.067 0.000 2.039 161 C HN 0.425 nan 8.230 nan 0.000 0.484 162 I N 0.911 121.487 120.570 0.009 0.000 2.185 162 I HA -0.278 3.892 4.170 0.000 0.000 0.246 162 I C 2.260 178.364 176.117 -0.023 0.000 1.088 162 I CA 1.822 63.134 61.300 0.020 0.000 1.347 162 I CB -0.478 37.546 38.000 0.039 0.000 1.041 162 I HN 0.376 nan 8.210 nan 0.000 0.415 163 I N 0.561 121.090 120.570 -0.069 0.000 2.133 163 I HA -0.144 4.026 4.170 0.000 0.000 0.238 163 I C 1.455 177.457 176.117 -0.193 0.000 1.074 163 I CA 1.211 62.439 61.300 -0.119 0.000 1.342 163 I CB -0.925 36.989 38.000 -0.144 0.000 1.053 163 I HN 0.439 nan 8.210 nan 0.000 0.404 164 G N 2.563 111.166 108.800 -0.328 0.000 2.422 164 G HA2 -0.195 3.765 3.960 0.000 0.000 0.290 164 G HA3 -0.195 3.765 3.960 0.000 0.000 0.290 164 G C 0.097 174.536 174.900 -0.767 0.000 1.059 164 G CA 0.434 45.179 45.100 -0.592 0.000 1.242 164 G HN 0.645 nan 8.290 nan 0.000 0.520 165 T N -2.943 111.002 114.554 -1.014 0.000 2.900 165 T HA 0.674 5.024 4.350 0.000 0.000 0.303 165 T C 0.964 175.285 174.700 -0.633 0.000 1.142 165 T CA 0.019 61.748 62.100 -0.618 0.000 1.007 165 T CB 2.012 70.687 68.868 -0.321 0.000 1.156 165 T HN -0.040 nan 8.240 nan 0.000 0.490 166 E N 1.176 121.184 120.200 -0.319 0.000 2.136 166 E HA -0.257 4.093 4.350 0.000 0.000 0.208 166 E C 1.625 178.161 176.600 -0.106 0.000 1.035 166 E CA 2.189 58.503 56.400 -0.142 0.000 0.838 166 E CB -0.246 29.426 29.700 -0.047 0.000 0.748 166 E HN 0.945 nan 8.360 nan 0.000 0.459 167 E N 0.154 120.280 120.200 -0.124 0.000 2.012 167 E HA -0.225 4.125 4.350 0.000 0.000 0.197 167 E C 2.034 178.590 176.600 -0.073 0.000 1.007 167 E CA 1.383 57.739 56.400 -0.073 0.000 0.816 167 E CB -0.153 29.502 29.700 -0.075 0.000 0.762 167 E HN 0.179 nan 8.360 nan 0.000 0.451 168 A N 0.613 123.330 122.820 -0.172 0.000 1.869 168 A HA -0.246 4.074 4.320 0.000 0.000 0.218 168 A C 2.125 179.718 177.584 0.014 0.000 1.203 168 A CA 2.025 53.978 52.037 -0.140 0.000 0.638 168 A CB -1.541 17.292 19.000 -0.277 0.000 0.831 168 A HN 0.593 nan 8.150 nan 0.000 0.450 169 Y N -0.104 120.182 120.300 -0.023 0.000 2.151 169 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 169 Y C 2.348 178.368 175.900 0.201 0.000 1.166 169 Y CA 0.931 59.086 58.100 0.091 0.000 1.163 169 Y CB -0.350 37.914 38.460 -0.327 0.000 0.974 169 Y HN 0.318 nan 8.280 nan 0.000 0.511 170 N N -0.154 118.696 118.700 0.251 0.000 2.573 170 N HA -0.098 4.642 4.740 0.000 0.000 0.187 170 N C 1.578 177.188 175.510 0.168 0.000 1.107 170 N CA 0.572 53.744 53.050 0.202 0.000 0.918 170 N CB -0.237 38.323 38.487 0.122 0.000 0.966 170 N HN 0.182 nan 8.380 nan 0.000 0.448 171 V N 1.007 121.020 119.914 0.164 0.000 2.453 171 V HA -0.049 4.071 4.120 0.000 0.000 0.247 171 V C 1.084 177.291 176.094 0.188 0.000 1.048 171 V CA 0.616 63.004 62.300 0.146 0.000 1.049 171 V CB -0.242 31.659 31.823 0.130 0.000 0.672 171 V HN 0.189 nan 8.190 nan 0.000 0.457 172 I N 2.516 123.236 120.570 0.250 0.000 2.578 172 I HA 0.025 4.195 4.170 0.000 0.000 0.286 172 I C 0.559 176.759 176.117 0.138 0.000 1.126 172 I CA 0.227 61.666 61.300 0.232 0.000 1.380 172 I CB -0.266 37.861 38.000 0.213 0.000 1.408 172 I HN 0.159 nan 8.210 nan 0.000 0.532 173 N N 7.401 126.129 118.700 0.046 0.000 2.508 173 N HA 0.096 4.836 4.740 0.000 0.000 0.253 173 N C 1.053 176.565 175.510 0.003 0.000 1.145 173 N CA 0.037 53.096 53.050 0.015 0.000 0.973 173 N CB 0.465 38.928 38.487 -0.039 0.000 1.305 173 N HN 0.485 nan 8.380 nan 0.000 0.506 174 R N 1.679 122.192 120.500 0.022 0.000 2.080 174 R HA -0.154 4.186 4.340 0.000 0.000 0.236 174 R C 1.526 177.827 176.300 0.001 0.000 1.137 174 R CA 1.574 57.666 56.100 -0.013 0.000 0.943 174 R CB -0.073 30.221 30.300 -0.011 0.000 0.846 174 R HN 0.576 nan 8.270 nan 0.000 0.431 175 E N 1.281 121.490 120.200 0.017 0.000 2.130 175 E HA -0.218 4.132 4.350 0.000 0.000 0.196 175 E C 1.571 178.219 176.600 0.080 0.000 0.998 175 E CA 1.236 57.662 56.400 0.043 0.000 0.806 175 E CB -0.230 29.496 29.700 0.044 0.000 0.738 175 E HN 0.218 nan 8.360 nan 0.000 0.459 176 K N 0.295 120.719 120.400 0.041 0.000 2.167 176 K HA 0.041 4.361 4.320 0.000 0.000 0.203 176 K C 2.179 178.811 176.600 0.054 0.000 1.052 176 K CA 0.117 56.425 56.287 0.036 0.000 0.956 176 K CB -0.392 32.091 32.500 -0.029 0.000 0.735 176 K HN 0.108 nan 8.250 nan 0.000 0.451 177 L N 1.711 122.950 121.223 0.027 0.000 2.012 177 L HA -0.149 4.191 4.340 0.000 0.000 0.210 177 L C 2.114 179.045 176.870 0.102 0.000 1.073 177 L CA 1.482 56.353 54.840 0.052 0.000 0.748 177 L CB -0.723 41.340 42.059 0.007 0.000 0.891 177 L HN 0.099 nan 8.230 nan 0.000 0.431 178 L N -1.193 120.080 121.223 0.083 0.000 1.989 178 L HA -0.314 4.027 4.340 0.000 0.000 0.211 178 L C 2.659 179.647 176.870 0.197 0.000 1.071 178 L CA 1.650 56.549 54.840 0.098 0.000 0.749 178 L CB -0.368 41.806 42.059 0.192 0.000 0.890 178 L HN 0.421 nan 8.230 nan 0.000 0.431 179 Q N -1.231 118.728 119.800 0.264 0.000 2.012 179 Q HA -0.337 4.003 4.340 0.000 0.000 0.211 179 Q C 2.041 178.160 176.000 0.198 0.000 1.009 179 Q CA 2.633 58.574 55.803 0.231 0.000 0.866 179 Q CB -0.556 28.275 28.738 0.154 0.000 0.945 179 Q HN 0.445 nan 8.270 nan 0.000 0.414 180 Y N 1.249 121.572 120.300 0.038 0.000 2.040 180 Y HA -0.311 4.239 4.550 0.000 0.000 0.275 180 Y C 1.952 177.869 175.900 0.028 0.000 1.171 180 Y CA 1.806 59.913 58.100 0.012 0.000 1.123 180 Y CB -0.639 37.809 38.460 -0.019 0.000 0.963 180 Y HN 0.083 nan 8.280 nan 0.000 0.493 181 L N -1.108 120.087 121.223 -0.047 0.000 2.034 181 L HA -0.373 3.967 4.340 0.000 0.000 0.217 181 L C 2.439 179.240 176.870 -0.115 0.000 1.077 181 L CA 2.248 56.978 54.840 -0.184 0.000 0.769 181 L CB -1.049 40.896 42.059 -0.191 0.000 0.890 181 L HN 0.361 nan 8.230 nan 0.000 0.435 182 Y N -0.052 120.217 120.300 -0.051 0.000 2.224 182 Y HA -0.276 4.274 4.550 0.000 0.000 0.289 182 Y C 3.065 178.876 175.900 -0.150 0.000 1.146 182 Y CA 1.266 59.306 58.100 -0.099 0.000 1.182 182 Y CB -0.149 38.255 38.460 -0.093 0.000 0.983 182 Y HN 0.347 nan 8.280 nan 0.000 0.524 183 S N 0.154 115.861 115.700 0.011 0.000 2.440 183 S HA -0.169 4.301 4.470 0.000 0.000 0.238 183 S C 1.453 175.969 174.600 -0.140 0.000 1.010 183 S CA 1.347 59.507 58.200 -0.067 0.000 0.972 183 S CB -0.720 62.454 63.200 -0.044 0.000 0.774 183 S HN 0.520 nan 8.310 nan 0.000 0.501 184 L N -0.384 120.725 121.223 -0.190 0.000 2.590 184 L HA 0.380 4.720 4.340 0.000 0.000 0.227 184 L C 0.851 177.616 176.870 -0.175 0.000 1.099 184 L CA -0.349 54.389 54.840 -0.171 0.000 0.872 184 L CB -0.285 41.655 42.059 -0.197 0.000 1.088 184 L HN 0.071 nan 8.230 nan 0.000 0.479 185 K N 1.884 122.125 120.400 -0.264 0.000 2.484 185 K HA 0.038 4.358 4.320 0.000 0.000 0.280 185 K C -0.143 176.171 176.600 -0.477 0.000 1.013 185 K CA 0.556 56.434 56.287 -0.680 0.000 1.029 185 K CB 0.400 32.580 32.500 -0.533 0.000 0.902 185 K HN -0.060 nan 8.250 nan 0.000 0.481 186 Q N 4.677 124.144 119.800 -0.555 0.000 2.226 186 Q HA 0.281 4.621 4.340 0.000 0.000 0.256 186 Q C -1.782 174.045 176.000 -0.287 0.000 0.962 186 Q CA -2.250 53.343 55.803 -0.350 0.000 0.887 186 Q CB 0.993 29.532 28.738 -0.332 0.000 1.282 186 Q HN 0.438 nan 8.270 nan 0.000 0.449 187 P HA -0.152 nan 4.420 nan 0.000 0.216 187 P C 0.501 177.744 177.300 -0.096 0.000 1.150 187 P CA 1.319 64.343 63.100 -0.128 0.000 0.837 187 P CB 0.215 31.861 31.700 -0.091 0.000 0.786 188 D N -1.634 118.713 120.400 -0.088 0.000 2.363 188 D HA 0.051 4.691 4.640 0.000 0.000 0.226 188 D C 1.424 177.730 176.300 0.010 0.000 1.020 188 D CA 0.746 54.748 54.000 0.003 0.000 0.892 188 D CB -0.805 40.049 40.800 0.090 0.000 0.900 188 D HN 0.283 nan 8.370 nan 0.000 0.531 189 G N -0.107 108.612 108.800 -0.135 0.000 2.213 189 G HA2 -0.272 3.688 3.960 0.000 0.000 0.226 189 G HA3 -0.272 3.688 3.960 0.000 0.000 0.226 189 G C 0.479 175.197 174.900 -0.302 0.000 0.992 189 G CA 0.337 45.361 45.100 -0.127 0.000 0.632 189 G HN 0.782 nan 8.290 nan 0.000 0.511 190 S N -0.280 115.043 115.700 -0.627 0.000 2.686 190 S HA 0.857 5.327 4.470 0.000 0.000 0.270 190 S C -0.261 174.025 174.600 -0.523 0.000 1.194 190 S CA -0.462 57.242 58.200 -0.827 0.000 0.990 190 S CB 1.565 63.810 63.200 -1.593 0.000 1.029 190 S HN 0.532 nan 8.310 nan 0.000 0.560 191 F N -0.856 118.841 119.950 -0.421 0.000 2.620 191 F HA 0.592 5.119 4.527 0.000 0.000 0.320 191 F C -0.126 175.516 175.800 -0.263 0.000 1.069 191 F CA -1.142 56.690 58.000 -0.280 0.000 0.953 191 F CB 1.331 40.210 39.000 -0.202 0.000 1.322 191 F HN 0.440 nan 8.300 nan 0.000 0.479 192 L N 1.994 123.199 121.223 -0.030 0.000 2.416 192 L HA 0.301 4.642 4.340 0.000 0.000 0.262 192 L C 1.042 177.873 176.870 -0.066 0.000 1.093 192 L CA -0.865 53.919 54.840 -0.093 0.000 0.801 192 L CB 0.655 42.620 42.059 -0.156 0.000 1.191 192 L HN 0.604 nan 8.230 nan 0.000 0.459 193 M N -0.103 119.461 119.600 -0.061 0.000 2.288 193 M HA 0.045 4.525 4.480 0.000 0.000 0.266 193 M C 0.312 176.512 176.300 -0.166 0.000 1.072 193 M CA 1.159 56.392 55.300 -0.112 0.000 1.132 193 M CB -0.888 31.685 32.600 -0.044 0.000 1.386 193 M HN 0.786 nan 8.290 nan 0.000 0.432 194 H N -4.718 114.231 119.070 -0.202 0.000 3.003 194 H HA 0.472 5.028 4.556 0.000 0.000 0.327 194 H C -0.873 174.448 175.328 -0.012 0.000 1.353 194 H CA -1.269 54.745 56.048 -0.058 0.000 1.142 194 H CB 0.633 30.393 29.762 -0.004 0.000 1.864 194 H HN -0.255 nan 8.280 nan 0.000 0.529 195 V N 1.959 121.882 119.914 0.016 0.000 2.539 195 V HA 0.187 4.307 4.120 0.000 0.000 0.300 195 V C 1.598 177.561 176.094 -0.219 0.000 1.019 195 V CA 1.916 64.161 62.300 -0.092 0.000 1.160 195 V CB 0.009 31.819 31.823 -0.021 0.000 0.901 195 V HN 1.337 nan 8.190 nan 0.000 0.481 196 G N 3.560 112.216 108.800 -0.240 0.000 2.162 196 G HA2 -0.166 3.794 3.960 0.000 0.000 0.260 196 G HA3 -0.166 3.794 3.960 0.000 0.000 0.260 196 G C 0.521 175.202 174.900 -0.366 0.000 0.976 196 G CA 0.119 45.093 45.100 -0.210 0.000 0.655 196 G HN 1.344 nan 8.290 nan 0.000 0.533 197 G N -0.382 107.967 108.800 -0.751 0.000 2.535 197 G HA2 0.633 4.593 3.960 0.000 0.000 0.303 197 G HA3 0.633 4.593 3.960 0.000 0.000 0.303 197 G C 0.396 175.166 174.900 -0.216 0.000 1.237 197 G CA 0.311 44.949 45.100 -0.769 0.000 0.986 197 G HN 0.674 nan 8.290 nan 0.000 0.494 198 E N -1.278 118.914 120.200 -0.013 0.000 2.376 198 E HA 0.346 4.696 4.350 0.000 0.000 0.254 198 E C -0.941 175.660 176.600 0.002 0.000 1.213 198 E CA -0.344 56.071 56.400 0.025 0.000 0.945 198 E CB 1.099 30.858 29.700 0.097 0.000 1.057 198 E HN 0.129 nan 8.360 nan 0.000 0.479 199 V N 1.170 121.085 119.914 0.002 0.000 2.760 199 V HA 0.418 4.538 4.120 0.000 0.000 0.309 199 V C -1.084 175.019 176.094 0.014 0.000 1.077 199 V CA -0.313 61.965 62.300 -0.038 0.000 0.910 199 V CB 1.581 33.335 31.823 -0.115 0.000 1.008 199 V HN 0.969 nan 8.190 nan 0.000 0.424 200 D N 1.883 122.291 120.400 0.012 0.000 2.742 200 D HA 0.293 4.934 4.640 0.000 0.000 0.262 200 D C 0.444 176.816 176.300 0.120 0.000 1.240 200 D CA -0.600 53.449 54.000 0.082 0.000 0.752 200 D CB 1.432 42.225 40.800 -0.012 0.000 1.290 200 D HN 0.151 nan 8.370 nan 0.000 0.420 201 V N 0.325 120.370 119.914 0.220 0.000 2.313 201 V HA -0.353 3.767 4.120 0.000 0.000 0.253 201 V C 2.410 178.641 176.094 0.229 0.000 1.070 201 V CA 2.255 64.727 62.300 0.288 0.000 1.057 201 V CB -1.195 30.774 31.823 0.243 0.000 0.653 201 V HN 0.600 nan 8.190 nan 0.000 0.450 202 R N 1.275 121.940 120.500 0.274 0.000 2.189 202 R HA -0.303 4.037 4.340 0.000 0.000 0.252 202 R C 2.694 179.093 176.300 0.165 0.000 1.134 202 R CA 2.535 58.777 56.100 0.236 0.000 0.954 202 R CB -1.076 29.369 30.300 0.241 0.000 0.890 202 R HN 0.775 nan 8.270 nan 0.000 0.443 203 S N 0.597 116.361 115.700 0.108 0.000 2.380 203 S HA -0.232 4.238 4.470 0.000 0.000 0.229 203 S C 2.236 176.779 174.600 -0.095 0.000 1.043 203 S CA 1.374 59.578 58.200 0.007 0.000 1.038 203 S CB -0.435 62.767 63.200 0.004 0.000 0.872 203 S HN 0.473 nan 8.310 nan 0.000 0.456 204 A N 0.874 123.691 122.820 -0.004 0.000 1.877 204 A HA -0.039 4.281 4.320 0.000 0.000 0.216 204 A C 2.140 179.694 177.584 -0.051 0.000 1.186 204 A CA 1.695 53.720 52.037 -0.019 0.000 0.620 204 A CB -1.396 17.688 19.000 0.140 0.000 0.822 204 A HN 0.753 nan 8.150 nan 0.000 0.443 205 Y N 0.301 120.546 120.300 -0.092 0.000 2.145 205 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 205 Y C 2.576 178.415 175.900 -0.103 0.000 1.145 205 Y CA 1.295 59.321 58.100 -0.123 0.000 1.148 205 Y CB -1.023 37.378 38.460 -0.099 0.000 0.981 205 Y HN 0.386 nan 8.280 nan 0.000 0.507 206 C N 0.819 119.984 119.300 -0.224 0.000 2.367 206 C HA -0.265 4.195 4.460 0.000 0.000 0.276 206 C C 3.089 177.974 174.990 -0.174 0.000 1.195 206 C CA 1.775 60.663 59.018 -0.218 0.000 1.756 206 C CB -1.823 25.902 27.740 -0.025 0.000 2.046 206 C HN 0.771 nan 8.230 nan 0.000 0.453 207 A N 0.585 123.270 122.820 -0.224 0.000 1.859 207 A HA -0.083 4.237 4.320 0.000 0.000 0.217 207 A C 2.408 179.955 177.584 -0.063 0.000 1.198 207 A CA 2.906 54.813 52.037 -0.217 0.000 0.629 207 A CB -1.339 17.304 19.000 -0.594 0.000 0.830 207 A HN 0.702 nan 8.150 nan 0.000 0.446 208 A N -0.794 121.894 122.820 -0.220 0.000 1.892 208 A HA -0.207 4.113 4.320 0.000 0.000 0.218 208 A C 2.541 180.020 177.584 -0.175 0.000 1.188 208 A CA 2.761 54.567 52.037 -0.385 0.000 0.631 208 A CB -1.225 17.464 19.000 -0.518 0.000 0.822 208 A HN 0.779 nan 8.150 nan 0.000 0.447 209 S N -0.509 115.065 115.700 -0.211 0.000 2.353 209 S HA -0.176 4.294 4.470 0.000 0.000 0.222 209 S C 2.050 176.688 174.600 0.063 0.000 1.035 209 S CA 2.563 60.748 58.200 -0.026 0.000 1.025 209 S CB -0.943 62.182 63.200 -0.125 0.000 0.902 209 S HN 1.024 nan 8.310 nan 0.000 0.440 210 V N 0.517 120.422 119.914 -0.015 0.000 2.358 210 V HA 0.144 4.264 4.120 0.000 0.000 0.246 210 V C 2.695 178.749 176.094 -0.067 0.000 1.047 210 V CA 1.518 63.785 62.300 -0.055 0.000 1.035 210 V CB -1.840 29.963 31.823 -0.033 0.000 0.658 210 V HN 0.540 nan 8.190 nan 0.000 0.452 211 A N 1.964 124.783 122.820 -0.001 0.000 1.877 211 A HA -0.178 4.142 4.320 0.000 0.000 0.216 211 A C 2.613 180.199 177.584 0.004 0.000 1.186 211 A CA 2.957 55.009 52.037 0.026 0.000 0.620 211 A CB -1.169 17.953 19.000 0.204 0.000 0.822 211 A HN 0.893 nan 8.150 nan 0.000 0.443 212 S N 0.254 115.976 115.700 0.037 0.000 2.348 212 S HA -0.135 4.335 4.470 0.000 0.000 0.221 212 S C 1.928 176.520 174.600 -0.015 0.000 1.033 212 S CA 1.523 59.750 58.200 0.044 0.000 1.010 212 S CB -0.921 62.343 63.200 0.107 0.000 0.891 212 S HN 0.420 nan 8.310 nan 0.000 0.442 213 L N 1.944 123.127 121.223 -0.067 0.000 2.012 213 L HA -0.110 4.230 4.340 0.000 0.000 0.210 213 L C 3.119 179.841 176.870 -0.246 0.000 1.073 213 L CA 1.795 56.530 54.840 -0.175 0.000 0.748 213 L CB -1.237 40.670 42.059 -0.253 0.000 0.891 213 L HN 0.641 nan 8.230 nan 0.000 0.431 214 T N -3.834 110.464 114.554 -0.427 0.000 3.113 214 T HA -0.009 4.341 4.350 0.000 0.000 0.256 214 T C 0.871 175.357 174.700 -0.357 0.000 1.131 214 T CA 0.380 61.974 62.100 -0.842 0.000 1.074 214 T CB -0.361 68.054 68.868 -0.754 0.000 0.944 214 T HN 0.403 nan 8.240 nan 0.000 0.516 215 N N 1.113 119.728 118.700 -0.143 0.000 2.699 215 N HA -0.171 4.569 4.740 0.000 0.000 0.257 215 N C 0.120 175.600 175.510 -0.051 0.000 1.077 215 N CA 0.883 53.909 53.050 -0.040 0.000 0.702 215 N CB -1.967 36.533 38.487 0.022 0.000 0.886 215 N HN 0.879 nan 8.380 nan 0.000 0.549 216 I N -2.263 118.276 120.570 -0.051 0.000 4.102 216 I HA 0.385 4.555 4.170 0.000 0.000 0.325 216 I C 0.205 176.302 176.117 -0.033 0.000 1.471 216 I CA -0.658 60.606 61.300 -0.060 0.000 1.133 216 I CB 0.173 38.124 38.000 -0.081 0.000 1.184 216 I HN 0.065 nan 8.210 nan 0.000 0.451 217 I N 4.132 124.719 120.570 0.028 0.000 2.578 217 I HA 0.055 4.226 4.170 0.000 0.000 0.286 217 I C 1.154 177.305 176.117 0.056 0.000 1.126 217 I CA 0.299 61.652 61.300 0.088 0.000 1.380 217 I CB 0.349 38.467 38.000 0.197 0.000 1.408 217 I HN 0.383 nan 8.210 nan 0.000 0.532 218 T N 4.493 119.067 114.554 0.034 0.000 2.810 218 T HA 0.320 4.670 4.350 0.000 0.000 0.277 218 T C -1.214 173.547 174.700 0.102 0.000 0.973 218 T CA -1.421 60.724 62.100 0.074 0.000 0.949 218 T CB 1.216 70.183 68.868 0.165 0.000 1.075 218 T HN 0.384 nan 8.240 nan 0.000 0.537 219 P HA -0.020 nan 4.420 nan 0.000 0.217 219 P C 0.821 178.190 177.300 0.114 0.000 1.151 219 P CA 1.215 64.376 63.100 0.102 0.000 0.828 219 P CB -0.024 31.725 31.700 0.081 0.000 0.788 220 D N -0.913 119.564 120.400 0.128 0.000 2.369 220 D HA -0.033 4.607 4.640 0.000 0.000 0.211 220 D C 1.853 178.215 176.300 0.104 0.000 1.077 220 D CA -0.209 53.861 54.000 0.117 0.000 0.842 220 D CB -0.796 40.066 40.800 0.103 0.000 0.947 220 D HN -0.027 nan 8.370 nan 0.000 0.509 221 L N 0.541 121.789 121.223 0.041 0.000 1.991 221 L HA -0.140 4.200 4.340 0.000 0.000 0.221 221 L C 1.117 177.742 176.870 -0.409 0.000 1.079 221 L CA 1.831 56.484 54.840 -0.312 0.000 0.778 221 L CB -0.949 40.748 42.059 -0.603 0.000 0.893 221 L HN -0.023 nan 8.230 nan 0.000 0.437 222 F N -0.328 119.690 119.950 0.114 0.000 2.798 222 F HA 0.268 4.795 4.527 0.000 0.000 0.291 222 F C 0.739 176.592 175.800 0.087 0.000 1.174 222 F CA -0.646 57.441 58.000 0.146 0.000 1.392 222 F CB -0.522 38.563 39.000 0.141 0.000 0.966 222 F HN 0.055 nan 8.300 nan 0.000 0.509 223 E N 0.870 121.151 120.200 0.135 0.000 2.606 223 E HA 0.208 4.559 4.350 0.000 0.000 0.248 223 E C 1.325 177.974 176.600 0.083 0.000 1.005 223 E CA 1.155 57.611 56.400 0.094 0.000 0.946 223 E CB -0.063 29.662 29.700 0.042 0.000 0.928 223 E HN 0.562 nan 8.360 nan 0.000 0.494 224 G N 3.264 112.127 108.800 0.106 0.000 2.184 224 G HA2 -0.379 3.582 3.960 0.000 0.000 0.264 224 G HA3 -0.379 3.582 3.960 0.000 0.000 0.264 224 G C 1.220 176.218 174.900 0.162 0.000 0.975 224 G CA 0.760 45.925 45.100 0.107 0.000 0.642 224 G HN 0.608 nan 8.290 nan 0.000 0.536 225 T N 0.840 115.517 114.554 0.206 0.000 2.746 225 T HA 0.106 4.456 4.350 0.000 0.000 0.267 225 T C 2.801 177.657 174.700 0.260 0.000 1.039 225 T CA 2.373 64.642 62.100 0.282 0.000 1.142 225 T CB -0.427 68.694 68.868 0.422 0.000 0.866 225 T HN 1.212 nan 8.240 nan 0.000 0.444 226 A N 1.482 124.410 122.820 0.179 0.000 1.940 226 A HA -0.157 4.163 4.320 0.000 0.000 0.219 226 A C 2.220 179.870 177.584 0.111 0.000 1.176 226 A CA 1.759 53.866 52.037 0.117 0.000 0.631 226 A CB -0.513 18.532 19.000 0.075 0.000 0.814 226 A HN 0.420 nan 8.150 nan 0.000 0.446 227 E N -1.506 118.767 120.200 0.122 0.000 2.072 227 E HA -0.154 4.196 4.350 0.000 0.000 0.191 227 E C 1.547 178.209 176.600 0.105 0.000 0.985 227 E CA 1.088 57.541 56.400 0.087 0.000 0.801 227 E CB -0.367 29.382 29.700 0.082 0.000 0.750 227 E HN 0.823 nan 8.360 nan 0.000 0.452 228 W N 1.029 122.337 121.300 0.012 0.000 2.354 228 W HA -0.138 4.522 4.660 0.000 0.000 0.315 228 W C 1.777 178.291 176.519 -0.008 0.000 1.206 228 W CA 1.620 58.966 57.345 0.003 0.000 1.290 228 W CB -0.269 29.202 29.460 0.018 0.000 1.152 228 W HN -0.020 nan 8.180 nan 0.000 0.489 229 I N 0.722 121.463 120.570 0.285 0.000 2.194 229 I HA -0.382 3.788 4.170 0.000 0.000 0.246 229 I C 2.565 178.608 176.117 -0.123 0.000 1.093 229 I CA 1.607 62.965 61.300 0.097 0.000 1.355 229 I CB -1.193 36.899 38.000 0.155 0.000 1.046 229 I HN 0.105 nan 8.210 nan 0.000 0.413 230 A N 0.657 123.430 122.820 -0.078 0.000 1.986 230 A HA -0.211 4.109 4.320 0.000 0.000 0.220 230 A C 2.327 179.803 177.584 -0.180 0.000 1.171 230 A CA 1.481 53.454 52.037 -0.107 0.000 0.640 230 A CB -0.579 18.387 19.000 -0.057 0.000 0.811 230 A HN 0.369 nan 8.150 nan 0.000 0.451 231 R N -1.299 119.039 120.500 -0.270 0.000 2.276 231 R HA -0.027 4.313 4.340 0.000 0.000 0.203 231 R C 1.572 177.640 176.300 -0.387 0.000 1.017 231 R CA 0.933 56.842 56.100 -0.319 0.000 1.010 231 R CB -0.498 29.564 30.300 -0.396 0.000 0.900 231 R HN 0.604 nan 8.270 nan 0.000 0.469 232 C N 0.469 119.500 119.300 -0.449 0.000 2.514 232 C HA 0.003 4.463 4.460 0.000 0.000 0.271 232 C C 1.391 176.203 174.990 -0.297 0.000 1.399 232 C CA -0.236 58.529 59.018 -0.421 0.000 1.765 232 C CB -0.711 26.760 27.740 -0.448 0.000 1.893 232 C HN 0.434 nan 8.230 nan 0.000 0.531 233 Q N 2.704 122.352 119.800 -0.253 0.000 2.293 233 Q HA 0.151 4.491 4.340 0.000 0.000 0.263 233 Q C 0.177 176.048 176.000 -0.215 0.000 1.002 233 Q CA 0.180 55.836 55.803 -0.244 0.000 0.910 233 Q CB 0.502 29.124 28.738 -0.193 0.000 1.185 233 Q HN 0.698 nan 8.270 nan 0.000 0.401 234 N N 3.734 122.271 118.700 -0.273 0.000 2.725 234 N HA 0.119 4.859 4.740 0.000 0.000 0.312 234 N C 0.816 176.218 175.510 -0.180 0.000 1.295 234 N CA -0.629 52.306 53.050 -0.191 0.000 0.914 234 N CB -0.308 38.039 38.487 -0.233 0.000 1.177 234 N HN 0.861 nan 8.380 nan 0.000 0.601 235 W N -0.531 120.710 121.300 -0.098 0.000 2.389 235 W HA -0.074 4.586 4.660 0.000 0.000 0.267 235 W C 0.266 176.753 176.519 -0.054 0.000 1.219 235 W CA 0.801 58.108 57.345 -0.063 0.000 1.189 235 W CB -0.903 28.533 29.460 -0.040 0.000 1.129 235 W HN 0.586 nan 8.180 nan 0.000 0.581 236 E N 0.146 119.876 120.200 -0.784 0.000 2.371 236 E HA 0.157 4.507 4.350 0.000 0.000 0.194 236 E C 2.069 178.445 176.600 -0.374 0.000 1.012 236 E CA 0.718 56.707 56.400 -0.685 0.000 0.860 236 E CB -0.294 28.826 29.700 -0.967 0.000 0.811 236 E HN 0.393 nan 8.360 nan 0.000 0.502 237 G N 0.986 109.552 108.800 -0.390 0.000 2.234 237 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 237 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 237 G C 0.553 175.148 174.900 -0.509 0.000 0.997 237 G CA -0.190 44.754 45.100 -0.260 0.000 0.623 237 G HN 0.514 nan 8.290 nan 0.000 0.514 238 G N -0.559 107.591 108.800 -1.082 0.000 2.543 238 G HA2 0.662 4.622 3.960 0.000 0.000 0.290 238 G HA3 0.662 4.622 3.960 0.000 0.000 0.290 238 G C -0.167 174.228 174.900 -0.841 0.000 1.310 238 G CA -0.610 43.538 45.100 -1.587 0.000 1.025 238 G HN 0.627 nan 8.290 nan 0.000 0.502 239 I N -0.073 120.088 120.570 -0.682 0.000 2.530 239 I HA 0.516 4.686 4.170 0.000 0.000 0.297 239 I C 0.713 176.686 176.117 -0.241 0.000 1.011 239 I CA -0.760 60.324 61.300 -0.361 0.000 1.107 239 I CB 2.183 40.053 38.000 -0.216 0.000 1.285 239 I HN 0.613 nan 8.210 nan 0.000 0.436 240 G N 2.129 110.796 108.800 -0.221 0.000 2.667 240 G HA2 0.460 4.420 3.960 0.000 0.000 0.310 240 G HA3 0.460 4.420 3.960 0.000 0.000 0.310 240 G C 0.806 175.498 174.900 -0.346 0.000 1.259 240 G CA -0.195 44.804 45.100 -0.168 0.000 1.019 240 G HN 0.767 nan 8.290 nan 0.000 0.496 241 G N -1.367 107.049 108.800 -0.640 0.000 2.440 241 G HA2 0.217 4.178 3.960 0.000 0.000 0.218 241 G HA3 0.217 4.178 3.960 0.000 0.000 0.218 241 G C 0.628 175.247 174.900 -0.469 0.000 1.154 241 G CA 2.015 46.369 45.100 -1.243 0.000 0.767 241 G HN 1.564 nan 8.290 nan 0.000 0.552 242 V N -4.756 114.982 119.914 -0.293 0.000 3.147 242 V HA 0.625 4.745 4.120 0.000 0.000 0.306 242 V C -3.009 172.907 176.094 -0.298 0.000 1.209 242 V CA -2.992 59.197 62.300 -0.185 0.000 1.023 242 V CB 1.766 33.606 31.823 0.028 0.000 1.059 242 V HN -0.103 nan 8.190 nan 0.000 0.435 243 P HA 0.324 nan 4.420 nan 0.000 0.263 243 P C 1.036 178.234 177.300 -0.170 0.000 1.175 243 P CA 2.089 64.987 63.100 -0.338 0.000 0.761 243 P CB 0.585 32.057 31.700 -0.379 0.000 0.794 244 G N 1.472 110.197 108.800 -0.124 0.000 2.232 244 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 244 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 244 G C 0.190 175.082 174.900 -0.013 0.000 0.996 244 G CA -0.382 44.691 45.100 -0.044 0.000 0.626 244 G HN 0.422 nan 8.290 nan 0.000 0.509 245 M N 1.242 120.806 119.600 -0.060 0.000 2.291 245 M HA 0.379 4.859 4.480 0.000 0.000 0.324 245 M C 0.727 177.003 176.300 -0.039 0.000 1.148 245 M CA -0.630 54.650 55.300 -0.033 0.000 1.104 245 M CB 1.025 33.585 32.600 -0.066 0.000 1.483 245 M HN 0.388 nan 8.290 nan 0.000 0.467 246 E N 1.308 121.517 120.200 0.016 0.000 2.481 246 E HA 0.165 4.515 4.350 0.000 0.000 0.263 246 E C -0.554 176.008 176.600 -0.062 0.000 0.992 246 E CA -0.309 56.086 56.400 -0.008 0.000 0.938 246 E CB 0.698 30.445 29.700 0.079 0.000 0.933 246 E HN 0.693 nan 8.360 nan 0.000 0.453 247 A N 5.003 127.689 122.820 -0.223 0.000 2.520 247 A HA 0.031 4.351 4.320 0.000 0.000 0.245 247 A C -0.365 177.253 177.584 0.057 0.000 1.072 247 A CA 0.233 52.070 52.037 -0.334 0.000 0.761 247 A CB 0.248 18.732 19.000 -0.860 0.000 1.004 247 A HN 0.709 nan 8.150 nan 0.000 0.499 248 H N 1.687 120.759 119.070 0.005 0.000 2.771 248 H HA 0.393 4.949 4.556 0.000 0.000 0.361 248 H C 1.159 176.651 175.328 0.273 0.000 1.108 248 H CA 0.115 56.284 56.048 0.203 0.000 1.201 248 H CB 1.666 31.556 29.762 0.213 0.000 1.681 248 H HN 0.661 nan 8.280 nan 0.000 0.534 249 G N 2.672 111.498 108.800 0.043 0.000 2.491 249 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 249 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 249 G C 1.525 176.619 174.900 0.324 0.000 1.180 249 G CA 0.912 46.134 45.100 0.203 0.000 0.774 249 G HN 0.689 nan 8.290 nan 0.000 0.562 250 G N -0.374 108.648 108.800 0.370 0.000 2.440 250 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 250 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 250 G C 1.657 176.432 174.900 -0.208 0.000 1.154 250 G CA 0.943 45.892 45.100 -0.252 0.000 0.767 250 G HN 0.543 nan 8.290 nan 0.000 0.552 251 Y N 0.680 121.050 120.300 0.118 0.000 2.286 251 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 251 Y C 3.321 179.228 175.900 0.013 0.000 1.124 251 Y CA 1.084 59.183 58.100 -0.001 0.000 1.178 251 Y CB -0.086 38.355 38.460 -0.033 0.000 1.010 251 Y HN 0.113 nan 8.280 nan 0.000 0.536 252 T N 0.644 115.328 114.554 0.215 0.000 2.788 252 T HA -0.235 4.115 4.350 0.000 0.000 0.268 252 T C 1.536 176.297 174.700 0.102 0.000 1.044 252 T CA 1.519 63.680 62.100 0.102 0.000 1.139 252 T CB -0.618 68.330 68.868 0.132 0.000 0.867 252 T HN 0.357 nan 8.240 nan 0.000 0.454 253 F N 1.299 121.250 119.950 0.001 0.000 2.102 253 F HA -0.136 4.391 4.527 0.000 0.000 0.298 253 F C 2.485 178.174 175.800 -0.185 0.000 1.105 253 F CA 0.585 58.547 58.000 -0.064 0.000 1.239 253 F CB -0.872 38.156 39.000 0.047 0.000 0.991 253 F HN 0.134 nan 8.300 nan 0.000 0.474 254 C N 1.062 120.253 119.300 -0.181 0.000 2.398 254 C HA -0.151 4.309 4.460 0.000 0.000 0.276 254 C C 3.081 177.941 174.990 -0.216 0.000 1.222 254 C CA 1.427 60.237 59.018 -0.346 0.000 1.746 254 C CB -1.907 25.827 27.740 -0.010 0.000 2.039 254 C HN 0.761 nan 8.230 nan 0.000 0.470 255 G N 0.060 108.807 108.800 -0.087 0.000 2.552 255 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 255 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 255 G C 1.430 176.256 174.900 -0.124 0.000 1.240 255 G CA 1.129 46.195 45.100 -0.056 0.000 0.796 255 G HN 0.411 nan 8.290 nan 0.000 0.568 256 L N 1.634 122.762 121.223 -0.159 0.000 1.978 256 L HA -0.103 4.237 4.340 0.000 0.000 0.218 256 L C 3.222 179.950 176.870 -0.237 0.000 1.075 256 L CA 2.597 57.338 54.840 -0.165 0.000 0.767 256 L CB -1.105 40.868 42.059 -0.142 0.000 0.890 256 L HN 0.319 nan 8.230 nan 0.000 0.434 257 A N -0.740 121.803 122.820 -0.461 0.000 1.873 257 A HA -0.247 4.074 4.320 0.000 0.000 0.218 257 A C 2.459 179.906 177.584 -0.229 0.000 1.193 257 A CA 2.720 54.461 52.037 -0.494 0.000 0.629 257 A CB -1.408 16.955 19.000 -1.062 0.000 0.826 257 A HN 0.658 nan 8.150 nan 0.000 0.447 258 A N -0.416 122.318 122.820 -0.144 0.000 1.892 258 A HA -0.135 4.185 4.320 0.000 0.000 0.218 258 A C 2.206 179.720 177.584 -0.116 0.000 1.188 258 A CA 1.721 53.717 52.037 -0.068 0.000 0.631 258 A CB -0.728 18.265 19.000 -0.011 0.000 0.822 258 A HN 0.510 nan 8.150 nan 0.000 0.447 259 L N -0.581 120.586 121.223 -0.094 0.000 2.131 259 L HA -0.161 4.179 4.340 0.000 0.000 0.210 259 L C 2.511 179.339 176.870 -0.070 0.000 1.092 259 L CA 0.943 55.742 54.840 -0.069 0.000 0.759 259 L CB -0.511 41.519 42.059 -0.049 0.000 0.903 259 L HN 0.266 nan 8.230 nan 0.000 0.435 260 V N 0.254 120.117 119.914 -0.086 0.000 2.343 260 V HA -0.290 3.830 4.120 0.000 0.000 0.247 260 V C 2.320 178.377 176.094 -0.060 0.000 1.051 260 V CA 1.766 64.031 62.300 -0.058 0.000 1.036 260 V CB -0.290 31.493 31.823 -0.067 0.000 0.654 260 V HN 0.325 nan 8.190 nan 0.000 0.451 261 I N -0.286 120.217 120.570 -0.112 0.000 2.179 261 I HA -0.254 3.916 4.170 0.000 0.000 0.242 261 I C 2.124 178.185 176.117 -0.094 0.000 1.088 261 I CA 1.690 62.921 61.300 -0.114 0.000 1.357 261 I CB -0.365 37.523 38.000 -0.188 0.000 1.051 261 I HN 0.254 nan 8.210 nan 0.000 0.409 262 L N 0.500 121.646 121.223 -0.128 0.000 2.552 262 L HA -0.034 4.306 4.340 0.000 0.000 0.227 262 L C 0.431 177.284 176.870 -0.029 0.000 1.146 262 L CA 0.424 55.206 54.840 -0.097 0.000 0.858 262 L CB -0.449 41.542 42.059 -0.113 0.000 0.969 262 L HN 0.265 nan 8.230 nan 0.000 0.451 263 K N 0.479 120.867 120.400 -0.021 0.000 3.181 263 K HA -0.178 4.142 4.320 0.000 0.000 0.269 263 K C 0.015 176.620 176.600 0.007 0.000 1.097 263 K CA 0.488 56.778 56.287 0.006 0.000 0.783 263 K CB -1.345 31.167 32.500 0.021 0.000 1.267 263 K HN 0.323 nan 8.250 nan 0.000 0.484 264 K N -0.242 120.157 120.400 -0.002 0.000 2.761 264 K HA 0.044 4.365 4.320 0.000 0.000 0.196 264 K C 0.208 176.807 176.600 -0.001 0.000 1.134 264 K CA -0.246 56.044 56.287 0.004 0.000 1.082 264 K CB 0.691 33.197 32.500 0.010 0.000 0.768 264 K HN 0.102 nan 8.250 nan 0.000 0.475 265 E N 1.044 121.241 120.200 -0.004 0.000 2.114 265 E HA -0.219 4.131 4.350 0.000 0.000 0.199 265 E C 1.309 177.908 176.600 -0.002 0.000 1.008 265 E CA 1.357 57.752 56.400 -0.008 0.000 0.810 265 E CB -0.111 29.590 29.700 0.002 0.000 0.739 265 E HN 0.155 nan 8.360 nan 0.000 0.456 266 R N 0.359 120.863 120.500 0.005 0.000 2.371 266 R HA -0.031 4.309 4.340 0.000 0.000 0.226 266 R C 1.726 178.027 176.300 0.001 0.000 1.132 266 R CA 0.871 56.975 56.100 0.006 0.000 1.027 266 R CB -0.236 30.070 30.300 0.010 0.000 0.848 266 R HN 0.025 nan 8.270 nan 0.000 0.479 267 S N -0.045 115.654 115.700 -0.002 0.000 2.555 267 S HA 0.057 4.527 4.470 0.000 0.000 0.230 267 S C 0.502 175.091 174.600 -0.018 0.000 0.978 267 S CA 0.526 58.723 58.200 -0.006 0.000 0.934 267 S CB 0.029 63.229 63.200 -0.001 0.000 0.766 267 S HN 0.155 nan 8.310 nan 0.000 0.533 268 L N 0.835 122.046 121.223 -0.020 0.000 2.298 268 L HA 0.489 4.829 4.340 0.000 0.000 0.268 268 L C 0.302 177.161 176.870 -0.019 0.000 1.010 268 L CA -0.979 53.842 54.840 -0.032 0.000 0.812 268 L CB 0.471 42.505 42.059 -0.042 0.000 1.331 268 L HN -0.118 nan 8.230 nan 0.000 0.450 269 N N 1.089 119.774 118.700 -0.024 0.000 2.767 269 N HA 0.208 4.948 4.740 0.000 0.000 0.238 269 N C 0.622 176.133 175.510 0.000 0.000 1.083 269 N CA -0.028 53.017 53.050 -0.009 0.000 0.964 269 N CB 0.460 38.941 38.487 -0.010 0.000 1.252 269 N HN 0.595 nan 8.380 nan 0.000 0.512 270 L N 1.728 122.957 121.223 0.011 0.000 2.127 270 L HA -0.198 4.142 4.340 0.000 0.000 0.211 270 L C 2.299 179.196 176.870 0.044 0.000 1.089 270 L CA 0.956 55.812 54.840 0.026 0.000 0.757 270 L CB -0.267 41.810 42.059 0.031 0.000 0.899 270 L HN 0.381 nan 8.230 nan 0.000 0.434 271 K N 0.487 120.912 120.400 0.041 0.000 1.977 271 K HA -0.181 4.139 4.320 0.000 0.000 0.218 271 K C 2.369 179.008 176.600 0.066 0.000 1.051 271 K CA 2.091 58.409 56.287 0.052 0.000 0.953 271 K CB -0.740 31.785 32.500 0.043 0.000 0.727 271 K HN 0.436 nan 8.250 nan 0.000 0.445 272 S N 1.749 117.482 115.700 0.055 0.000 2.400 272 S HA -0.154 4.316 4.470 0.000 0.000 0.232 272 S C 2.010 176.667 174.600 0.095 0.000 1.025 272 S CA 1.117 59.358 58.200 0.068 0.000 0.993 272 S CB -0.469 62.753 63.200 0.038 0.000 0.808 272 S HN 0.228 nan 8.310 nan 0.000 0.478 273 L N 1.313 122.577 121.223 0.068 0.000 2.017 273 L HA 0.083 4.423 4.340 0.000 0.000 0.208 273 L C 2.205 179.194 176.870 0.198 0.000 1.073 273 L CA 1.552 56.450 54.840 0.096 0.000 0.745 273 L CB -1.251 40.835 42.059 0.044 0.000 0.894 273 L HN 0.379 nan 8.230 nan 0.000 0.432 274 L N 0.119 121.429 121.223 0.146 0.000 2.017 274 L HA -0.232 4.108 4.340 0.000 0.000 0.208 274 L C 2.671 179.638 176.870 0.161 0.000 1.073 274 L CA 2.394 57.323 54.840 0.150 0.000 0.745 274 L CB -1.192 40.939 42.059 0.119 0.000 0.894 274 L HN 0.683 nan 8.230 nan 0.000 0.432 275 Q N -1.481 118.410 119.800 0.151 0.000 2.226 275 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 275 Q C 2.152 178.250 176.000 0.163 0.000 0.975 275 Q CA 2.052 57.938 55.803 0.137 0.000 0.866 275 Q CB -0.747 28.062 28.738 0.119 0.000 0.915 275 Q HN 0.704 nan 8.270 nan 0.000 0.440 276 W N 0.728 122.032 121.300 0.006 0.000 2.408 276 W HA -0.123 4.537 4.660 0.000 0.000 0.311 276 W C 2.148 178.667 176.519 0.001 0.000 1.190 276 W CA 1.694 59.027 57.345 -0.020 0.000 1.321 276 W CB -0.603 28.819 29.460 -0.063 0.000 1.143 276 W HN -0.037 nan 8.180 nan 0.000 0.501 277 V N 1.540 121.488 119.914 0.057 0.000 2.287 277 V HA -0.314 3.806 4.120 0.000 0.000 0.248 277 V C 2.509 178.530 176.094 -0.121 0.000 1.053 277 V CA 3.536 65.694 62.300 -0.237 0.000 1.027 277 V CB -1.271 30.572 31.823 0.033 0.000 0.646 277 V HN 0.476 nan 8.190 nan 0.000 0.447 278 T N -2.733 111.847 114.554 0.042 0.000 2.849 278 T HA -0.160 4.190 4.350 0.000 0.000 0.270 278 T C 1.800 176.527 174.700 0.045 0.000 1.066 278 T CA 1.863 64.041 62.100 0.129 0.000 1.130 278 T CB -0.615 68.337 68.868 0.140 0.000 0.864 278 T HN 0.485 nan 8.240 nan 0.000 0.481 279 S N 0.850 116.510 115.700 -0.067 0.000 2.522 279 S HA 0.132 4.602 4.470 0.000 0.000 0.227 279 S C 1.918 176.404 174.600 -0.189 0.000 0.986 279 S CA -0.076 58.059 58.200 -0.110 0.000 0.929 279 S CB -0.144 62.988 63.200 -0.113 0.000 0.769 279 S HN 0.432 nan 8.310 nan 0.000 0.529 280 R N 1.315 121.673 120.500 -0.236 0.000 2.307 280 R HA 0.136 4.476 4.340 0.000 0.000 0.199 280 R C 0.858 177.085 176.300 -0.121 0.000 1.000 280 R CA 0.119 56.086 56.100 -0.222 0.000 1.023 280 R CB -0.287 29.795 30.300 -0.363 0.000 0.908 280 R HN 0.508 nan 8.270 nan 0.000 0.473 281 Q N 1.096 120.707 119.800 -0.315 0.000 2.286 281 Q HA 0.140 4.480 4.340 0.000 0.000 0.257 281 Q C -0.493 175.271 176.000 -0.393 0.000 0.941 281 Q CA -0.345 54.955 55.803 -0.838 0.000 0.912 281 Q CB 0.791 28.959 28.738 -0.950 0.000 1.192 281 Q HN -0.146 nan 8.270 nan 0.000 0.410 282 M N 4.926 124.315 119.600 -0.353 0.000 2.292 282 M HA 0.050 4.530 4.480 0.000 0.000 0.342 282 M C 1.169 177.430 176.300 -0.065 0.000 1.538 282 M CA 0.510 55.713 55.300 -0.162 0.000 1.163 282 M CB 0.106 32.625 32.600 -0.136 0.000 1.823 282 M HN 0.715 nan 8.290 nan 0.000 0.462 283 R N 1.696 122.187 120.500 -0.015 0.000 2.139 283 R HA -0.200 4.141 4.340 0.000 0.000 0.243 283 R C 1.403 177.754 176.300 0.084 0.000 1.145 283 R CA 1.792 57.912 56.100 0.034 0.000 0.976 283 R CB -0.592 29.722 30.300 0.023 0.000 0.866 283 R HN 0.574 nan 8.270 nan 0.000 0.449 284 F N 1.487 121.419 119.950 -0.029 0.000 2.374 284 F HA 0.149 4.676 4.527 0.000 0.000 0.291 284 F C 1.671 177.664 175.800 0.322 0.000 1.084 284 F CA 0.681 58.696 58.000 0.025 0.000 1.413 284 F CB 0.458 39.435 39.000 -0.038 0.000 1.099 284 F HN -0.086 nan 8.300 nan 0.000 0.534 285 E N -0.069 120.356 120.200 0.376 0.000 2.170 285 E HA 0.157 4.507 4.350 0.000 0.000 0.191 285 E C 1.818 178.529 176.600 0.185 0.000 0.981 285 E CA 1.014 57.585 56.400 0.285 0.000 0.830 285 E CB -0.250 29.478 29.700 0.047 0.000 0.775 285 E HN 0.506 nan 8.360 nan 0.000 0.470 286 G N 0.020 108.838 108.800 0.030 0.000 2.299 286 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 286 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 286 G C 0.692 175.468 174.900 -0.206 0.000 1.027 286 G CA -0.021 45.069 45.100 -0.017 0.000 0.619 286 G HN 0.605 nan 8.290 nan 0.000 0.513 287 G N -0.573 107.952 108.800 -0.459 0.000 2.557 287 G HA2 0.606 4.566 3.960 0.000 0.000 0.292 287 G HA3 0.606 4.566 3.960 0.000 0.000 0.292 287 G C -0.360 174.247 174.900 -0.489 0.000 1.237 287 G CA -0.624 44.157 45.100 -0.532 0.000 0.978 287 G HN 0.283 nan 8.290 nan 0.000 0.498 288 F N -0.885 118.951 119.950 -0.189 0.000 2.450 288 F HA 0.463 4.990 4.527 0.000 0.000 0.328 288 F C 0.705 176.405 175.800 -0.166 0.000 1.068 288 F CA -0.502 57.396 58.000 -0.170 0.000 1.007 288 F CB 2.027 40.938 39.000 -0.148 0.000 1.251 288 F HN 0.482 nan 8.300 nan 0.000 0.492 289 Q N 0.005 119.777 119.800 -0.045 0.000 2.377 289 Q HA 0.557 4.897 4.340 0.000 0.000 0.271 289 Q C 0.158 175.788 176.000 -0.616 0.000 1.077 289 Q CA -0.796 54.859 55.803 -0.246 0.000 0.820 289 Q CB 1.976 30.590 28.738 -0.206 0.000 1.347 289 Q HN 0.793 nan 8.270 nan 0.000 0.444 290 G N 1.903 110.006 108.800 -1.162 0.000 2.464 290 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 290 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 290 G C 0.262 174.714 174.900 -0.748 0.000 1.138 290 G CA 0.068 44.159 45.100 -1.681 0.000 0.793 290 G HN 0.479 nan 8.290 nan 0.000 0.539 291 R N -1.456 118.791 120.500 -0.423 0.000 2.651 291 R HA 0.323 4.663 4.340 0.000 0.000 0.278 291 R C -1.022 175.214 176.300 -0.107 0.000 1.010 291 R CA -0.860 55.156 56.100 -0.139 0.000 0.896 291 R CB 1.523 31.803 30.300 -0.034 0.000 1.211 291 R HN 0.081 nan 8.270 nan 0.000 0.456 292 C N 3.241 122.524 119.300 -0.029 0.000 2.465 292 C HA -0.025 4.435 4.460 0.000 0.000 0.402 292 C C 0.881 175.862 174.990 -0.015 0.000 1.448 292 C CA 0.703 59.699 59.018 -0.037 0.000 1.589 292 C CB -1.058 26.703 27.740 0.036 0.000 2.535 292 C HN 0.972 nan 8.230 nan 0.000 0.600 293 N N 2.161 120.842 118.700 -0.031 0.000 2.776 293 N HA -0.122 4.619 4.740 0.000 0.000 0.250 293 N C -0.441 175.059 175.510 -0.016 0.000 1.112 293 N CA 1.179 54.221 53.050 -0.014 0.000 0.733 293 N CB -0.511 37.986 38.487 0.018 0.000 1.097 293 N HN 0.740 nan 8.380 nan 0.000 0.558 294 K N -0.021 120.354 120.400 -0.042 0.000 2.354 294 K HA 0.605 4.925 4.320 0.000 0.000 0.238 294 K C 0.845 177.419 176.600 -0.043 0.000 1.068 294 K CA -0.557 55.709 56.287 -0.036 0.000 0.925 294 K CB 0.720 33.183 32.500 -0.062 0.000 1.286 294 K HN 0.037 nan 8.250 nan 0.000 0.500 295 L N 0.514 121.726 121.223 -0.018 0.000 2.365 295 L HA 0.455 4.795 4.340 0.000 0.000 0.267 295 L C 0.126 176.992 176.870 -0.007 0.000 1.033 295 L CA -1.445 53.388 54.840 -0.012 0.000 0.802 295 L CB 1.110 43.178 42.059 0.016 0.000 1.267 295 L HN 0.197 nan 8.230 nan 0.000 0.457 296 V N -0.965 118.938 119.914 -0.019 0.000 2.963 296 V HA 0.236 4.356 4.120 0.000 0.000 0.306 296 V C -0.464 175.693 176.094 0.106 0.000 1.077 296 V CA -0.145 62.134 62.300 -0.034 0.000 1.124 296 V CB 0.852 32.559 31.823 -0.193 0.000 0.987 296 V HN 0.768 nan 8.190 nan 0.000 0.487 297 D N 1.317 121.841 120.400 0.206 0.000 2.591 297 D HA 0.352 4.992 4.640 0.000 0.000 0.222 297 D C 0.943 177.450 176.300 0.346 0.000 1.360 297 D CA 0.197 54.393 54.000 0.326 0.000 0.967 297 D CB 1.529 42.604 40.800 0.458 0.000 1.456 297 D HN 0.644 nan 8.370 nan 0.000 0.588 298 G N 2.309 111.319 108.800 0.350 0.000 2.663 298 G HA2 -0.403 3.557 3.960 0.000 0.000 0.222 298 G HA3 -0.403 3.557 3.960 0.000 0.000 0.222 298 G C 1.894 176.907 174.900 0.189 0.000 1.146 298 G CA 1.732 47.027 45.100 0.325 0.000 0.764 298 G HN 0.807 nan 8.290 nan 0.000 0.608 299 C N -1.358 118.008 119.300 0.110 0.000 2.403 299 C HA -0.077 4.383 4.460 0.000 0.000 0.277 299 C C 2.447 177.283 174.990 -0.257 0.000 1.248 299 C CA 0.797 59.658 59.018 -0.262 0.000 1.762 299 C CB -1.725 25.727 27.740 -0.480 0.000 2.014 299 C HN 0.461 nan 8.230 nan 0.000 0.486 300 Y N 2.196 122.564 120.300 0.113 0.000 2.680 300 Y HA -0.040 4.510 4.550 0.000 0.000 0.303 300 Y C 2.693 178.577 175.900 -0.026 0.000 1.166 300 Y CA 0.855 59.005 58.100 0.083 0.000 1.344 300 Y CB -0.388 38.127 38.460 0.092 0.000 1.002 300 Y HN 0.376 nan 8.280 nan 0.000 0.537 301 S N -0.349 115.425 115.700 0.125 0.000 2.402 301 S HA -0.166 4.304 4.470 0.000 0.000 0.229 301 S C 1.558 176.139 174.600 -0.031 0.000 1.021 301 S CA 1.196 59.471 58.200 0.124 0.000 0.974 301 S CB -0.270 63.038 63.200 0.179 0.000 0.800 301 S HN 0.589 nan 8.310 nan 0.000 0.484 302 F N 0.238 120.016 119.950 -0.287 0.000 2.298 302 F HA 0.197 4.724 4.527 0.000 0.000 0.282 302 F C 1.594 177.120 175.800 -0.457 0.000 1.045 302 F CA 0.103 57.860 58.000 -0.405 0.000 1.280 302 F CB -0.674 38.036 39.000 -0.483 0.000 1.114 302 F HN 0.144 nan 8.300 nan 0.000 0.546 303 W N 1.189 122.278 121.300 -0.352 0.000 2.305 303 W HA -0.269 4.391 4.660 0.000 0.000 0.308 303 W C 2.383 178.680 176.519 -0.370 0.000 1.226 303 W CA 1.186 58.264 57.345 -0.446 0.000 1.253 303 W CB -0.462 28.906 29.460 -0.154 0.000 1.146 303 W HN 0.129 nan 8.180 nan 0.000 0.507 304 Q N -0.460 119.240 119.800 -0.167 0.000 2.107 304 Q HA 0.032 4.372 4.340 0.000 0.000 0.195 304 Q C 2.471 177.965 176.000 -0.844 0.000 0.964 304 Q CA 1.378 56.894 55.803 -0.478 0.000 0.833 304 Q CB -1.219 27.106 28.738 -0.688 0.000 0.910 304 Q HN 0.294 nan 8.270 nan 0.000 0.465 305 A N 1.193 123.326 122.820 -1.146 0.000 1.978 305 A HA -0.096 4.224 4.320 0.000 0.000 0.220 305 A C 2.248 179.427 177.584 -0.676 0.000 1.170 305 A CA 1.761 53.107 52.037 -1.153 0.000 0.636 305 A CB -1.045 17.358 19.000 -0.995 0.000 0.810 305 A HN 0.448 nan 8.150 nan 0.000 0.448 306 G N -0.404 108.006 108.800 -0.649 0.000 2.470 306 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 306 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 306 G C 1.433 176.166 174.900 -0.278 0.000 1.121 306 G CA 0.842 45.613 45.100 -0.548 0.000 0.766 306 G HN 0.463 nan 8.290 nan 0.000 0.553 307 L N -0.272 120.822 121.223 -0.215 0.000 2.083 307 L HA -0.033 4.307 4.340 0.000 0.000 0.209 307 L C 2.837 179.663 176.870 -0.074 0.000 1.083 307 L CA 0.484 55.280 54.840 -0.073 0.000 0.752 307 L CB -0.333 41.713 42.059 -0.023 0.000 0.899 307 L HN 0.219 nan 8.230 nan 0.000 0.433 308 L N -0.353 120.805 121.223 -0.109 0.000 2.012 308 L HA -0.168 4.172 4.340 0.000 0.000 0.210 308 L C -0.178 176.636 176.870 -0.093 0.000 1.073 308 L CA 1.515 56.368 54.840 0.023 0.000 0.748 308 L CB -1.872 40.320 42.059 0.223 0.000 0.891 308 L HN 0.227 nan 8.230 nan 0.000 0.431 309 P HA -0.176 nan 4.420 nan 0.000 0.216 309 P C 1.914 179.107 177.300 -0.178 0.000 1.150 309 P CA 1.421 64.030 63.100 -0.818 0.000 0.837 309 P CB 0.007 31.103 31.700 -1.006 0.000 0.786 310 L N -1.388 119.775 121.223 -0.100 0.000 2.017 310 L HA -0.151 4.189 4.340 0.000 0.000 0.208 310 L C 2.565 179.470 176.870 0.059 0.000 1.073 310 L CA 1.416 56.255 54.840 -0.001 0.000 0.745 310 L CB -1.129 40.913 42.059 -0.029 0.000 0.894 310 L HN -0.039 nan 8.230 nan 0.000 0.432 311 L N -1.097 120.169 121.223 0.073 0.000 2.191 311 L HA -0.246 4.095 4.340 0.000 0.000 0.212 311 L C 2.547 179.528 176.870 0.184 0.000 1.103 311 L CA 0.912 55.821 54.840 0.116 0.000 0.769 311 L CB -0.480 41.654 42.059 0.125 0.000 0.908 311 L HN 0.303 nan 8.230 nan 0.000 0.438 312 H N 0.057 119.220 119.070 0.156 0.000 2.256 312 H HA -0.146 4.410 4.556 0.000 0.000 0.299 312 H C 2.369 177.824 175.328 0.212 0.000 1.071 312 H CA 1.970 58.167 56.048 0.250 0.000 1.280 312 H CB 0.084 30.095 29.762 0.415 0.000 1.370 312 H HN 0.055 nan 8.280 nan 0.000 0.490 313 R N 0.035 120.724 120.500 0.314 0.000 2.196 313 R HA -0.294 4.046 4.340 0.000 0.000 0.234 313 R C 2.493 178.917 176.300 0.206 0.000 1.113 313 R CA 1.589 57.835 56.100 0.244 0.000 0.899 313 R CB -0.904 29.500 30.300 0.173 0.000 0.863 313 R HN 0.413 nan 8.270 nan 0.000 0.430 314 A N 1.235 124.138 122.820 0.139 0.000 1.893 314 A HA -0.279 4.041 4.320 0.000 0.000 0.222 314 A C 2.276 179.912 177.584 0.087 0.000 1.309 314 A CA 2.239 54.331 52.037 0.093 0.000 0.681 314 A CB -1.133 17.908 19.000 0.068 0.000 0.842 314 A HN 0.318 nan 8.150 nan 0.000 0.468 315 L N -1.843 119.432 121.223 0.087 0.000 2.046 315 L HA -0.223 4.118 4.340 0.000 0.000 0.208 315 L C 2.768 179.683 176.870 0.075 0.000 1.077 315 L CA 1.792 56.667 54.840 0.059 0.000 0.747 315 L CB -0.877 41.200 42.059 0.029 0.000 0.896 315 L HN 0.722 nan 8.230 nan 0.000 0.432 316 H N 0.506 119.588 119.070 0.020 0.000 2.421 316 H HA -0.142 4.414 4.556 0.000 0.000 0.298 316 H C 2.070 177.427 175.328 0.049 0.000 1.087 316 H CA 1.318 57.390 56.048 0.041 0.000 1.330 316 H CB 0.397 30.215 29.762 0.093 0.000 1.388 316 H HN 0.330 nan 8.280 nan 0.000 0.526 317 A N 1.262 124.113 122.820 0.053 0.000 1.933 317 A HA -0.176 4.145 4.320 0.000 0.000 0.218 317 A C 1.903 179.455 177.584 -0.053 0.000 1.175 317 A CA 1.483 53.516 52.037 -0.007 0.000 0.628 317 A CB -0.386 18.651 19.000 0.062 0.000 0.814 317 A HN 0.739 nan 8.150 nan 0.000 0.444 318 Q N -0.659 119.124 119.800 -0.028 0.000 2.399 318 Q HA 0.423 4.763 4.340 0.000 0.000 0.307 318 Q C 0.545 176.517 176.000 -0.047 0.000 0.933 318 Q CA -0.092 55.695 55.803 -0.028 0.000 0.995 318 Q CB -0.703 28.034 28.738 -0.003 0.000 1.191 318 Q HN 0.656 nan 8.270 nan 0.000 0.426 319 G N 2.001 110.736 108.800 -0.108 0.000 2.395 319 G HA2 -0.251 3.709 3.960 0.000 0.000 0.292 319 G HA3 -0.251 3.709 3.960 0.000 0.000 0.292 319 G C -0.691 174.182 174.900 -0.045 0.000 0.953 319 G CA 0.380 45.412 45.100 -0.113 0.000 1.207 319 G HN 0.580 nan 8.290 nan 0.000 0.503 320 D N 0.461 120.851 120.400 -0.017 0.000 2.316 320 D HA 0.335 4.975 4.640 0.000 0.000 0.245 320 D C -0.313 176.015 176.300 0.045 0.000 1.171 320 D CA -1.860 52.151 54.000 0.019 0.000 0.856 320 D CB 1.356 42.170 40.800 0.023 0.000 1.090 320 D HN 0.187 nan 8.370 nan 0.000 0.476 321 P HA 0.001 nan 4.420 nan 0.000 0.215 321 P C 0.893 178.222 177.300 0.049 0.000 1.157 321 P CA 0.556 63.685 63.100 0.047 0.000 0.856 321 P CB 0.072 31.791 31.700 0.032 0.000 0.786 322 A N -0.629 122.212 122.820 0.036 0.000 2.292 322 A HA -0.047 4.273 4.320 0.000 0.000 0.209 322 A C 0.948 178.554 177.584 0.036 0.000 1.209 322 A CA 0.475 52.531 52.037 0.033 0.000 0.746 322 A CB -1.633 17.383 19.000 0.028 0.000 0.764 322 A HN 0.168 nan 8.150 nan 0.000 0.492 323 L N 0.389 121.637 121.223 0.042 0.000 2.349 323 L HA 0.191 4.531 4.340 0.000 0.000 0.275 323 L C 1.134 178.072 176.870 0.113 0.000 1.115 323 L CA -0.409 54.453 54.840 0.036 0.000 0.820 323 L CB 1.264 43.295 42.059 -0.047 0.000 1.135 323 L HN 0.310 nan 8.230 nan 0.000 0.445 324 S N 2.816 118.608 115.700 0.154 0.000 2.589 324 S HA 0.152 4.622 4.470 0.000 0.000 0.265 324 S C 0.670 175.336 174.600 0.110 0.000 1.342 324 S CA -0.286 57.946 58.200 0.054 0.000 1.005 324 S CB 0.614 63.766 63.200 -0.080 0.000 0.909 324 S HN 0.601 nan 8.310 nan 0.000 0.555 325 M N 2.747 122.294 119.600 -0.088 0.000 2.412 325 M HA 0.188 4.668 4.480 0.000 0.000 0.315 325 M C 1.019 177.139 176.300 -0.300 0.000 1.092 325 M CA 0.159 55.462 55.300 0.006 0.000 0.974 325 M CB -0.352 32.260 32.600 0.020 0.000 1.437 325 M HN 0.858 nan 8.290 nan 0.000 0.524 326 S N -1.937 113.127 115.700 -1.059 0.000 2.612 326 S HA 0.241 4.711 4.470 0.000 0.000 0.278 326 S C 0.395 173.555 174.600 -2.400 0.000 1.082 326 S CA -0.266 57.071 58.200 -1.439 0.000 1.185 326 S CB 0.890 63.515 63.200 -0.959 0.000 1.077 326 S HN 0.389 nan 8.310 nan 0.000 0.585 327 H N -0.965 116.933 119.070 -1.953 0.000 2.949 327 H HA 0.462 5.018 4.556 0.000 0.000 0.356 327 H C -1.398 173.409 175.328 -0.869 0.000 1.212 327 H CA -0.956 54.259 56.048 -1.389 0.000 1.136 327 H CB 0.592 29.880 29.762 -0.790 0.000 1.869 327 H HN 0.323 nan 8.280 nan 0.000 0.556 328 W N 0.897 122.142 121.300 -0.091 0.000 2.283 328 W HA 0.300 4.960 4.660 0.000 0.000 0.341 328 W C 1.040 177.579 176.519 0.033 0.000 1.206 328 W CA -0.749 56.638 57.345 0.071 0.000 1.294 328 W CB 0.755 30.259 29.460 0.074 0.000 1.154 328 W HN 0.302 nan 8.180 nan 0.000 0.613 329 M N 3.896 123.827 119.600 0.553 0.000 3.484 329 M HA 0.129 4.609 4.480 0.000 0.000 0.196 329 M C -1.059 175.490 176.300 0.414 0.000 1.359 329 M CA 0.482 56.005 55.300 0.370 0.000 1.510 329 M CB -1.466 31.346 32.600 0.354 0.000 1.284 329 M HN 0.309 nan 8.290 nan 0.000 0.463 330 F N -3.643 116.448 119.950 0.235 0.000 2.678 330 F HA 0.367 4.894 4.527 0.000 0.000 0.308 330 F C -0.532 175.345 175.800 0.127 0.000 1.118 330 F CA -1.501 56.631 58.000 0.220 0.000 0.959 330 F CB 0.793 40.025 39.000 0.387 0.000 1.305 330 F HN -0.011 nan 8.300 nan 0.000 0.443 331 H N 2.667 121.824 119.070 0.145 0.000 3.681 331 H HA 0.093 4.649 4.556 0.000 0.000 0.242 331 H C 1.027 176.307 175.328 -0.081 0.000 1.428 331 H CA 0.586 56.570 56.048 -0.107 0.000 1.560 331 H CB 0.526 30.197 29.762 -0.151 0.000 1.762 331 H HN 0.773 nan 8.280 nan 0.000 0.592 332 Q N 1.774 121.359 119.800 -0.358 0.000 2.152 332 Q HA -0.278 4.063 4.340 0.000 0.000 0.206 332 Q C 2.229 178.262 176.000 0.054 0.000 0.985 332 Q CA 1.907 57.591 55.803 -0.198 0.000 0.863 332 Q CB 0.058 28.583 28.738 -0.354 0.000 0.904 332 Q HN 0.739 nan 8.270 nan 0.000 0.422 333 Q N -0.246 119.565 119.800 0.017 0.000 1.975 333 Q HA -0.238 4.102 4.340 0.000 0.000 0.205 333 Q C 2.104 178.164 176.000 0.101 0.000 0.990 333 Q CA 1.566 57.408 55.803 0.064 0.000 0.845 333 Q CB -0.264 28.498 28.738 0.040 0.000 0.913 333 Q HN 0.442 nan 8.270 nan 0.000 0.420 334 A N 0.881 123.738 122.820 0.062 0.000 1.892 334 A HA -0.240 4.080 4.320 0.000 0.000 0.218 334 A C 2.031 179.703 177.584 0.146 0.000 1.188 334 A CA 1.730 53.760 52.037 -0.011 0.000 0.631 334 A CB -1.009 17.853 19.000 -0.229 0.000 0.822 334 A HN 0.504 nan 8.150 nan 0.000 0.447 335 L N -0.280 121.080 121.223 0.228 0.000 2.079 335 L HA -0.216 4.125 4.340 0.000 0.000 0.210 335 L C 2.496 179.543 176.870 0.294 0.000 1.081 335 L CA 2.319 57.340 54.840 0.302 0.000 0.752 335 L CB -0.579 41.753 42.059 0.455 0.000 0.896 335 L HN 0.522 nan 8.230 nan 0.000 0.433 336 Q N -0.862 119.077 119.800 0.232 0.000 2.167 336 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 336 Q C 2.009 178.094 176.000 0.141 0.000 0.970 336 Q CA 1.648 57.555 55.803 0.174 0.000 0.855 336 Q CB -0.052 28.759 28.738 0.122 0.000 0.911 336 Q HN 0.661 nan 8.270 nan 0.000 0.438 337 E N 0.038 120.321 120.200 0.137 0.000 2.006 337 E HA -0.215 4.135 4.350 0.000 0.000 0.192 337 E C 1.761 178.470 176.600 0.181 0.000 0.993 337 E CA 1.057 57.524 56.400 0.111 0.000 0.808 337 E CB -0.320 29.407 29.700 0.046 0.000 0.764 337 E HN 0.288 nan 8.360 nan 0.000 0.449 338 Y N 2.168 122.559 120.300 0.151 0.000 2.030 338 Y HA -0.332 4.218 4.550 0.000 0.000 0.272 338 Y C 2.095 178.069 175.900 0.122 0.000 1.185 338 Y CA 1.871 60.072 58.100 0.168 0.000 1.120 338 Y CB -0.463 38.082 38.460 0.141 0.000 0.955 338 Y HN -0.016 nan 8.280 nan 0.000 0.495 339 I N -0.353 120.277 120.570 0.100 0.000 2.069 339 I HA -0.398 3.772 4.170 0.000 0.000 0.237 339 I C 2.524 178.602 176.117 -0.065 0.000 1.053 339 I CA 1.996 63.293 61.300 -0.006 0.000 1.311 339 I CB -0.917 37.157 38.000 0.123 0.000 1.030 339 I HN 0.305 nan 8.210 nan 0.000 0.398 340 L N -0.288 120.946 121.223 0.018 0.000 2.013 340 L HA -0.275 4.065 4.340 0.000 0.000 0.212 340 L C 2.738 179.615 176.870 0.011 0.000 1.073 340 L CA 1.714 56.571 54.840 0.028 0.000 0.753 340 L CB -0.398 41.692 42.059 0.051 0.000 0.890 340 L HN 0.307 nan 8.230 nan 0.000 0.432 341 M N -1.777 117.834 119.600 0.019 0.000 2.193 341 M HA -0.155 4.325 4.480 0.000 0.000 0.265 341 M C 2.156 178.414 176.300 -0.070 0.000 1.071 341 M CA 1.337 56.668 55.300 0.052 0.000 1.140 341 M CB -0.137 32.579 32.600 0.194 0.000 1.369 341 M HN 0.410 nan 8.290 nan 0.000 0.423 342 C N -1.537 117.616 119.300 -0.244 0.000 2.674 342 C HA 0.104 4.564 4.460 0.000 0.000 0.276 342 C C 1.942 176.714 174.990 -0.365 0.000 1.300 342 C CA -0.407 58.380 59.018 -0.385 0.000 1.732 342 C CB -0.573 26.757 27.740 -0.684 0.000 2.076 342 C HN 0.588 nan 8.230 nan 0.000 0.548 343 C N 0.424 119.526 119.300 -0.331 0.000 3.000 343 C HA 0.234 4.694 4.460 0.000 0.000 0.286 343 C C 0.582 175.497 174.990 -0.125 0.000 1.343 343 C CA -0.266 58.624 59.018 -0.214 0.000 1.742 343 C CB -2.015 25.619 27.740 -0.176 0.000 2.200 343 C HN 0.607 nan 8.230 nan 0.000 0.621 344 Q N 0.513 120.261 119.800 -0.086 0.000 2.241 344 Q HA 0.412 4.752 4.340 0.000 0.000 0.254 344 Q C -0.607 175.382 176.000 -0.018 0.000 0.917 344 Q CA -0.083 55.717 55.803 -0.005 0.000 0.919 344 Q CB 1.151 29.927 28.738 0.065 0.000 1.237 344 Q HN 0.560 nan 8.270 nan 0.000 0.434 345 C N 6.845 126.150 119.300 0.009 0.000 2.285 345 C HA 0.446 4.906 4.460 0.000 0.000 0.335 345 C C -1.426 173.549 174.990 -0.024 0.000 1.267 345 C CA -2.149 56.838 59.018 -0.052 0.000 1.762 345 C CB 0.133 27.787 27.740 -0.144 0.000 2.365 345 C HN 0.806 nan 8.230 nan 0.000 0.527 346 P HA -0.182 nan 4.420 nan 0.000 0.217 346 P C 1.417 178.682 177.300 -0.057 0.000 1.162 346 P CA 2.863 65.932 63.100 -0.053 0.000 0.901 346 P CB -0.014 31.655 31.700 -0.052 0.000 0.793 347 A N -1.289 121.489 122.820 -0.069 0.000 2.178 347 A HA 0.332 4.652 4.320 0.000 0.000 0.218 347 A C 1.131 178.668 177.584 -0.079 0.000 1.157 347 A CA 1.268 53.266 52.037 -0.066 0.000 0.689 347 A CB -1.179 17.773 19.000 -0.079 0.000 0.787 347 A HN 0.447 nan 8.150 nan 0.000 0.465 348 G N -3.486 105.264 108.800 -0.084 0.000 2.525 348 G HA2 0.551 4.511 3.960 0.000 0.000 0.685 348 G HA3 0.551 4.511 3.960 0.000 0.000 0.685 348 G C 0.315 175.031 174.900 -0.306 0.000 1.285 348 G CA -0.139 44.988 45.100 0.044 0.000 0.849 348 G HN 2.421 nan 8.290 nan 0.000 0.653 349 G N -0.523 108.199 108.800 -0.130 0.000 2.692 349 G HA2 0.381 4.341 3.960 0.000 0.000 0.686 349 G HA3 0.381 4.341 3.960 0.000 0.000 0.686 349 G C -0.499 174.203 174.900 -0.330 0.000 1.243 349 G CA -0.208 44.643 45.100 -0.414 0.000 0.782 349 G HN 1.544 nan 8.290 nan 0.000 0.625 350 L N 0.469 121.534 121.223 -0.263 0.000 2.347 350 L HA 0.953 5.293 4.340 0.000 0.000 0.268 350 L C 0.698 177.485 176.870 -0.140 0.000 1.019 350 L CA -0.613 54.110 54.840 -0.194 0.000 0.806 350 L CB 1.159 43.113 42.059 -0.174 0.000 1.339 350 L HN 1.154 nan 8.230 nan 0.000 0.463 351 L N -2.660 118.482 121.223 -0.135 0.000 2.630 351 L HA 0.564 4.904 4.340 0.000 0.000 0.258 351 L C 0.573 177.278 176.870 -0.275 0.000 1.072 351 L CA -0.641 54.061 54.840 -0.230 0.000 0.885 351 L CB 0.377 42.303 42.059 -0.222 0.000 1.502 351 L HN 0.403 nan 8.230 nan 0.000 0.406 352 D N 0.617 120.659 120.400 -0.597 0.000 2.156 352 D HA -0.171 4.469 4.640 0.000 0.000 0.190 352 D C 0.032 176.320 176.300 -0.021 0.000 0.998 352 D CA 2.657 56.452 54.000 -0.342 0.000 0.842 352 D CB 0.335 40.954 40.800 -0.302 0.000 0.974 352 D HN 0.758 nan 8.370 nan 0.000 0.447 353 K N -1.653 118.716 120.400 -0.052 0.000 2.578 353 K HA 0.463 4.783 4.320 0.000 0.000 0.287 353 K C -2.927 173.635 176.600 -0.063 0.000 1.010 353 K CA -1.529 54.766 56.287 0.014 0.000 0.889 353 K CB 1.766 34.327 32.500 0.100 0.000 1.514 353 K HN -0.213 nan 8.250 nan 0.000 0.424 354 P HA -0.049 nan 4.420 nan 0.000 0.264 354 P C 0.605 177.861 177.300 -0.074 0.000 1.183 354 P CA 1.697 64.740 63.100 -0.094 0.000 0.763 354 P CB 0.578 32.214 31.700 -0.106 0.000 0.807 355 G N 2.121 110.874 108.800 -0.079 0.000 2.345 355 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 355 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 355 G C 0.088 174.946 174.900 -0.070 0.000 1.058 355 G CA -0.256 44.804 45.100 -0.066 0.000 0.632 355 G HN 0.546 nan 8.290 nan 0.000 0.508 356 K N 1.811 122.161 120.400 -0.083 0.000 2.295 356 K HA 0.572 4.892 4.320 0.000 0.000 0.270 356 K C 0.643 177.172 176.600 -0.118 0.000 1.011 356 K CA -0.054 56.173 56.287 -0.100 0.000 0.953 356 K CB 1.130 33.551 32.500 -0.132 0.000 0.956 356 K HN 0.281 nan 8.250 nan 0.000 0.477 357 S N 1.163 116.799 115.700 -0.107 0.000 2.600 357 S HA 0.147 4.617 4.470 0.000 0.000 0.265 357 S C 0.531 175.052 174.600 -0.131 0.000 1.325 357 S CA -0.616 57.522 58.200 -0.103 0.000 1.002 357 S CB 0.615 63.771 63.200 -0.075 0.000 0.921 357 S HN 0.544 nan 8.310 nan 0.000 0.554 358 R N 0.610 121.032 120.500 -0.129 0.000 2.500 358 R HA 0.600 4.940 4.340 0.000 0.000 0.277 358 R C -1.334 174.914 176.300 -0.088 0.000 1.026 358 R CA -0.582 55.430 56.100 -0.147 0.000 1.058 358 R CB 0.464 30.610 30.300 -0.257 0.000 1.078 358 R HN 0.769 nan 8.270 nan 0.000 0.509 359 D N 0.306 120.663 120.400 -0.072 0.000 2.683 359 D HA 0.125 4.765 4.640 0.000 0.000 0.246 359 D C -0.311 175.870 176.300 -0.197 0.000 1.238 359 D CA -0.831 53.083 54.000 -0.144 0.000 0.759 359 D CB 0.224 41.045 40.800 0.035 0.000 1.349 359 D HN 0.387 nan 8.370 nan 0.000 0.426 360 F N -0.673 119.376 119.950 0.165 0.000 2.293 360 F HA -0.054 4.473 4.527 0.000 0.000 0.300 360 F C 1.980 177.480 175.800 -0.501 0.000 1.086 360 F CA 0.440 58.417 58.000 -0.038 0.000 1.375 360 F CB -0.460 38.633 39.000 0.155 0.000 1.045 360 F HN 0.452 nan 8.300 nan 0.000 0.516 361 Y N 0.917 120.696 120.300 -0.869 0.000 2.089 361 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 361 Y C 2.454 178.001 175.900 -0.589 0.000 1.139 361 Y CA 1.930 59.220 58.100 -1.350 0.000 1.123 361 Y CB -1.066 36.767 38.460 -1.044 0.000 0.980 361 Y HN 0.044 nan 8.280 nan 0.000 0.493 362 H N -0.997 117.798 119.070 -0.459 0.000 2.423 362 H HA -0.083 4.473 4.556 0.000 0.000 0.297 362 H C 2.216 177.348 175.328 -0.328 0.000 1.075 362 H CA 1.895 57.699 56.048 -0.407 0.000 1.342 362 H CB -0.377 29.275 29.762 -0.184 0.000 1.395 362 H HN 0.319 nan 8.280 nan 0.000 0.530 363 T N -0.344 114.118 114.554 -0.153 0.000 2.622 363 T HA -0.274 4.076 4.350 0.000 0.000 0.266 363 T C 2.364 176.904 174.700 -0.267 0.000 1.047 363 T CA 1.483 63.491 62.100 -0.152 0.000 1.159 363 T CB -0.805 68.064 68.868 0.003 0.000 0.863 363 T HN 0.613 nan 8.240 nan 0.000 0.422 364 C N 0.463 119.531 119.300 -0.388 0.000 2.403 364 C HA -0.133 4.328 4.460 0.000 0.000 0.277 364 C C 2.286 176.830 174.990 -0.743 0.000 1.248 364 C CA 0.632 59.312 59.018 -0.565 0.000 1.762 364 C CB -1.544 25.771 27.740 -0.709 0.000 2.014 364 C HN 0.666 nan 8.230 nan 0.000 0.486 365 Y N -0.965 119.030 120.300 -0.509 0.000 2.503 365 Y HA 0.087 4.637 4.550 0.000 0.000 0.278 365 Y C 2.790 178.501 175.900 -0.314 0.000 1.111 365 Y CA 0.854 58.629 58.100 -0.542 0.000 1.270 365 Y CB -0.367 37.597 38.460 -0.827 0.000 1.063 365 Y HN 0.355 nan 8.280 nan 0.000 0.548 366 C N 0.112 119.341 119.300 -0.119 0.000 2.453 366 C HA -0.143 4.317 4.460 0.000 0.000 0.277 366 C C 2.641 177.616 174.990 -0.025 0.000 1.262 366 C CA 0.891 59.894 59.018 -0.025 0.000 1.718 366 C CB -1.151 26.568 27.740 -0.035 0.000 2.031 366 C HN 0.515 nan 8.230 nan 0.000 0.480 367 L N 0.526 121.687 121.223 -0.104 0.000 2.042 367 L HA -0.176 4.164 4.340 0.000 0.000 0.210 367 L C 2.680 179.509 176.870 -0.069 0.000 1.076 367 L CA 1.528 56.312 54.840 -0.094 0.000 0.749 367 L CB -0.832 41.121 42.059 -0.176 0.000 0.893 367 L HN 0.336 nan 8.230 nan 0.000 0.432 368 S N -0.047 115.568 115.700 -0.142 0.000 2.368 368 S HA -0.132 4.338 4.470 0.000 0.000 0.225 368 S C 1.980 176.676 174.600 0.160 0.000 1.030 368 S CA 1.263 59.416 58.200 -0.078 0.000 0.999 368 S CB -0.491 62.495 63.200 -0.357 0.000 0.844 368 S HN 0.625 nan 8.310 nan 0.000 0.459 369 G N 1.658 110.554 108.800 0.160 0.000 2.404 369 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 369 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 369 G C 1.343 176.384 174.900 0.235 0.000 1.174 369 G CA 0.798 46.027 45.100 0.215 0.000 0.780 369 G HN 0.375 nan 8.290 nan 0.000 0.537 370 L N 1.361 122.693 121.223 0.181 0.000 1.963 370 L HA -0.160 4.180 4.340 0.000 0.000 0.220 370 L C 2.971 179.981 176.870 0.234 0.000 1.076 370 L CA 2.685 57.637 54.840 0.187 0.000 0.772 370 L CB -1.148 40.986 42.059 0.124 0.000 0.892 370 L HN 0.264 nan 8.230 nan 0.000 0.435 371 S N -1.015 114.825 115.700 0.233 0.000 2.380 371 S HA -0.201 4.269 4.470 0.000 0.000 0.229 371 S C 2.058 176.935 174.600 0.461 0.000 1.043 371 S CA 1.549 59.964 58.200 0.358 0.000 1.038 371 S CB -0.379 62.980 63.200 0.266 0.000 0.872 371 S HN 0.403 nan 8.310 nan 0.000 0.456 372 I N 1.753 122.560 120.570 0.394 0.000 2.226 372 I HA -0.133 4.037 4.170 0.000 0.000 0.245 372 I C 2.784 179.256 176.117 0.591 0.000 1.100 372 I CA 1.454 63.021 61.300 0.444 0.000 1.374 372 I CB -1.780 36.411 38.000 0.318 0.000 1.057 372 I HN 0.404 nan 8.210 nan 0.000 0.413 373 A N -0.066 123.070 122.820 0.525 0.000 2.015 373 A HA -0.190 4.130 4.320 0.000 0.000 0.219 373 A C 2.168 179.912 177.584 0.266 0.000 1.163 373 A CA 1.119 53.459 52.037 0.505 0.000 0.646 373 A CB -0.434 18.838 19.000 0.453 0.000 0.806 373 A HN 0.536 nan 8.150 nan 0.000 0.448 374 Q N -0.869 119.034 119.800 0.171 0.000 2.331 374 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 374 Q C -0.311 175.495 176.000 -0.322 0.000 0.944 374 Q CA 0.517 56.242 55.803 -0.130 0.000 0.892 374 Q CB 0.170 28.727 28.738 -0.302 0.000 0.983 374 Q HN 0.757 nan 8.270 nan 0.000 0.482 375 H N -0.834 118.410 119.070 0.289 0.000 2.547 375 H HA 0.272 4.829 4.556 0.000 0.000 0.342 375 H C -1.470 174.059 175.328 0.335 0.000 1.048 375 H CA -0.591 55.617 56.048 0.266 0.000 1.204 375 H CB 1.108 31.006 29.762 0.227 0.000 1.493 375 H HN -0.001 nan 8.280 nan 0.000 0.511 376 F N 1.542 121.486 119.950 -0.011 0.000 2.556 376 F HA 0.678 5.205 4.527 0.000 0.000 0.327 376 F C -0.255 175.406 175.800 -0.232 0.000 1.059 376 F CA -0.216 57.485 58.000 -0.499 0.000 0.953 376 F CB 2.173 40.623 39.000 -0.917 0.000 1.227 376 F HN 0.634 nan 8.300 nan 0.000 0.478 377 G N 0.518 108.433 108.800 -1.476 0.000 2.660 377 G HA2 0.460 4.420 3.960 0.000 0.000 0.290 377 G HA3 0.460 4.420 3.960 0.000 0.000 0.290 377 G C -1.469 172.763 174.900 -1.114 0.000 1.432 377 G CA -0.348 44.287 45.100 -0.775 0.000 0.807 377 G HN 1.010 nan 8.290 nan 0.000 0.485 378 S N -0.698 114.730 115.700 -0.455 0.000 2.619 378 S HA 0.491 4.961 4.470 0.000 0.000 0.179 378 S C 0.843 175.344 174.600 -0.166 0.000 0.810 378 S CA 1.002 59.027 58.200 -0.291 0.000 0.898 378 S CB -0.798 62.348 63.200 -0.090 0.000 1.650 378 S HN 2.790 nan 8.310 nan 0.000 0.554 379 G N 1.837 110.565 108.800 -0.120 0.000 4.240 379 G HA2 0.024 3.984 3.960 0.000 0.000 0.254 379 G HA3 0.024 3.984 3.960 0.000 0.000 0.254 379 G C 0.632 175.520 174.900 -0.021 0.000 1.712 379 G CA 0.452 45.525 45.100 -0.044 0.000 1.374 379 G HN 1.717 nan 8.290 nan 0.000 0.631 380 A N -0.035 122.779 122.820 -0.010 0.000 2.628 380 A HA 0.682 5.002 4.320 0.000 0.000 0.267 380 A C 0.884 178.471 177.584 0.005 0.000 1.159 380 A CA 0.601 52.639 52.037 0.001 0.000 0.972 380 A CB 0.012 19.019 19.000 0.013 0.000 1.211 380 A HN 0.453 nan 8.150 nan 0.000 0.576 381 M N 0.124 119.731 119.600 0.011 0.000 2.247 381 M HA 0.441 4.921 4.480 0.000 0.000 0.326 381 M C -0.518 175.813 176.300 0.051 0.000 1.134 381 M CA -0.044 55.288 55.300 0.054 0.000 1.136 381 M CB 0.875 33.563 32.600 0.147 0.000 1.454 381 M HN 0.045 nan 8.290 nan 0.000 0.467 382 L N 2.857 124.132 121.223 0.086 0.000 2.367 382 L HA 0.146 4.486 4.340 0.000 0.000 0.263 382 L C -0.837 176.095 176.870 0.104 0.000 1.533 382 L CA 0.016 54.910 54.840 0.089 0.000 0.761 382 L CB -0.142 41.943 42.059 0.043 0.000 0.943 382 L HN 0.738 nan 8.230 nan 0.000 0.526 383 H N 1.666 120.751 119.070 0.025 0.000 2.914 383 H HA 0.317 4.873 4.556 0.000 0.000 0.264 383 H C -0.637 174.652 175.328 -0.065 0.000 1.433 383 H CA -0.203 55.783 56.048 -0.102 0.000 1.342 383 H CB 0.401 29.954 29.762 -0.348 0.000 1.582 383 H HN 0.316 nan 8.280 nan 0.000 0.525 384 D N 2.680 123.182 120.400 0.170 0.000 2.357 384 D HA 0.135 4.775 4.640 0.000 0.000 0.242 384 D C -0.062 176.336 176.300 0.162 0.000 1.153 384 D CA -0.146 53.915 54.000 0.102 0.000 0.918 384 D CB 1.659 42.468 40.800 0.015 0.000 1.181 384 D HN 0.188 nan 8.370 nan 0.000 0.435 385 V N 1.741 121.678 119.914 0.038 0.000 2.498 385 V HA 0.167 4.287 4.120 0.000 0.000 0.283 385 V C -0.428 175.655 176.094 -0.019 0.000 1.015 385 V CA -0.758 61.569 62.300 0.046 0.000 0.867 385 V CB 1.818 33.648 31.823 0.012 0.000 1.025 385 V HN 0.240 nan 8.190 nan 0.000 0.441 386 V N 5.822 125.727 119.914 -0.015 0.000 2.347 386 V HA 0.451 4.572 4.120 0.000 0.000 0.280 386 V C 0.300 176.392 176.094 -0.003 0.000 1.021 386 V CA -0.504 61.786 62.300 -0.017 0.000 0.847 386 V CB 1.499 33.311 31.823 -0.018 0.000 0.990 386 V HN 0.749 nan 8.190 nan 0.000 0.444 387 M N 3.996 123.599 119.600 0.006 0.000 2.238 387 M HA 0.536 5.016 4.480 0.000 0.000 0.347 387 M C 1.057 177.357 176.300 -0.001 0.000 1.173 387 M CA 1.028 56.329 55.300 0.002 0.000 1.147 387 M CB 0.173 32.781 32.600 0.013 0.000 1.547 387 M HN 0.992 nan 8.290 nan 0.000 0.455 388 G N 2.308 111.099 108.800 -0.015 0.000 2.578 388 G HA2 -0.198 3.762 3.960 0.000 0.000 0.284 388 G HA3 -0.198 3.762 3.960 0.000 0.000 0.284 388 G C -0.593 174.302 174.900 -0.008 0.000 1.283 388 G CA -0.457 44.632 45.100 -0.017 0.000 0.944 388 G HN 0.823 nan 8.290 nan 0.000 0.558 389 V N 3.269 123.180 119.914 -0.005 0.000 2.717 389 V HA -0.007 4.113 4.120 0.000 0.000 0.302 389 V C 0.025 176.121 176.094 0.003 0.000 1.097 389 V CA 0.851 63.150 62.300 -0.001 0.000 1.262 389 V CB 0.808 32.632 31.823 0.001 0.000 0.846 389 V HN 0.709 nan 8.190 nan 0.000 0.485 390 P HA -0.103 nan 4.420 nan 0.000 0.228 390 P C 0.959 178.265 177.300 0.011 0.000 1.151 390 P CA 0.774 63.877 63.100 0.005 0.000 0.770 390 P CB 0.423 32.124 31.700 0.001 0.000 0.786 391 E N -0.283 119.922 120.200 0.008 0.000 2.482 391 E HA -0.029 4.321 4.350 0.000 0.000 0.196 391 E C 1.430 178.041 176.600 0.019 0.000 1.047 391 E CA 0.432 56.837 56.400 0.009 0.000 0.869 391 E CB -0.963 28.737 29.700 -0.000 0.000 0.836 391 E HN 0.437 nan 8.360 nan 0.000 0.520 392 N N -0.470 118.243 118.700 0.023 0.000 2.494 392 N HA -0.036 4.704 4.740 0.000 0.000 0.182 392 N C 0.310 175.851 175.510 0.051 0.000 1.076 392 N CA -0.175 52.896 53.050 0.036 0.000 0.908 392 N CB 0.531 39.038 38.487 0.032 0.000 0.967 392 N HN -0.004 nan 8.380 nan 0.000 0.449 393 V N 2.103 122.048 119.914 0.052 0.000 2.763 393 V HA 0.102 4.222 4.120 0.000 0.000 0.306 393 V C -0.161 176.010 176.094 0.129 0.000 1.059 393 V CA 0.057 62.409 62.300 0.087 0.000 1.138 393 V CB 0.318 32.195 31.823 0.090 0.000 0.940 393 V HN 0.047 nan 8.190 nan 0.000 0.489 394 L N 5.139 126.494 121.223 0.220 0.000 2.304 394 L HA 0.565 4.905 4.340 0.000 0.000 0.268 394 L C -0.003 176.963 176.870 0.160 0.000 1.010 394 L CA -1.050 53.891 54.840 0.167 0.000 0.813 394 L CB 1.273 43.410 42.059 0.131 0.000 1.315 394 L HN 0.475 nan 8.230 nan 0.000 0.445 395 Q N 1.138 120.958 119.800 0.032 0.000 2.454 395 Q HA 0.239 4.579 4.340 0.000 0.000 0.247 395 Q C -2.271 173.653 176.000 -0.127 0.000 1.028 395 Q CA -1.515 54.261 55.803 -0.045 0.000 0.910 395 Q CB 0.263 28.986 28.738 -0.025 0.000 1.276 395 Q HN 0.242 nan 8.270 nan 0.000 0.489 396 P HA 0.189 nan 4.420 nan 0.000 0.277 396 P C -0.707 176.603 177.300 0.018 0.000 1.240 396 P CA -0.313 62.660 63.100 -0.211 0.000 0.798 396 P CB 0.906 32.466 31.700 -0.234 0.000 0.979 397 T N 0.364 114.991 114.554 0.121 0.000 2.893 397 T HA 0.236 4.586 4.350 0.000 0.000 0.293 397 T C -0.968 173.925 174.700 0.321 0.000 1.027 397 T CA -0.447 61.806 62.100 0.255 0.000 0.988 397 T CB 0.237 69.291 68.868 0.310 0.000 1.043 397 T HN 0.329 nan 8.240 nan 0.000 0.461 398 H N 6.184 125.418 119.070 0.274 0.000 2.899 398 H HA 0.241 4.797 4.556 0.000 0.000 0.303 398 H C -1.608 173.945 175.328 0.375 0.000 1.042 398 H CA -1.712 54.520 56.048 0.306 0.000 1.479 398 H CB 1.648 31.626 29.762 0.360 0.000 1.493 398 H HN 0.389 nan 8.280 nan 0.000 0.534 399 P HA -0.107 nan 4.420 nan 0.000 0.236 399 P C 0.852 178.451 177.300 0.499 0.000 1.172 399 P CA 0.530 63.924 63.100 0.491 0.000 0.759 399 P CB 0.554 32.383 31.700 0.215 0.000 0.843 400 V N -2.567 117.571 119.914 0.372 0.000 3.013 400 V HA 0.032 4.152 4.120 0.000 0.000 0.238 400 V C 1.819 177.984 176.094 0.119 0.000 1.161 400 V CA 0.963 63.263 62.300 -0.001 0.000 1.170 400 V CB -0.609 30.907 31.823 -0.511 0.000 0.917 400 V HN -0.063 nan 8.190 nan 0.000 0.478 401 Y N -0.278 120.159 120.300 0.228 0.000 2.507 401 Y HA 0.303 4.853 4.550 0.000 0.000 0.263 401 Y C 1.327 177.472 175.900 0.409 0.000 1.093 401 Y CA 0.296 58.579 58.100 0.306 0.000 1.285 401 Y CB 0.195 38.665 38.460 0.016 0.000 1.115 401 Y HN 0.386 nan 8.280 nan 0.000 0.533 402 N N 0.904 119.942 118.700 0.563 0.000 2.771 402 N HA -0.188 4.552 4.740 0.000 0.000 0.249 402 N C -1.066 174.483 175.510 0.065 0.000 1.069 402 N CA 0.907 54.169 53.050 0.353 0.000 0.688 402 N CB -1.525 37.084 38.487 0.203 0.000 0.928 402 N HN 0.619 nan 8.380 nan 0.000 0.551 403 I N -4.237 116.455 120.570 0.203 0.000 3.102 403 I HA 0.709 4.879 4.170 0.000 0.000 0.310 403 I C 0.912 177.185 176.117 0.261 0.000 1.246 403 I CA -1.019 60.343 61.300 0.104 0.000 0.979 403 I CB 1.475 39.516 38.000 0.068 0.000 1.267 403 I HN 0.017 nan 8.210 nan 0.000 0.451 404 G N 2.825 111.762 108.800 0.227 0.000 2.202 404 G HA2 0.250 4.210 3.960 0.000 0.000 0.251 404 G HA3 0.250 4.210 3.960 0.000 0.000 0.251 404 G C -1.443 173.561 174.900 0.174 0.000 1.219 404 G CA -0.634 44.575 45.100 0.181 0.000 0.943 404 G HN 0.662 nan 8.290 nan 0.000 0.465 405 P HA -0.186 nan 4.420 nan 0.000 0.218 405 P C 1.242 178.604 177.300 0.104 0.000 1.146 405 P CA 1.685 64.862 63.100 0.128 0.000 0.820 405 P CB 0.185 31.892 31.700 0.011 0.000 0.778 406 D N -0.262 120.185 120.400 0.078 0.000 2.149 406 D HA -0.138 4.502 4.640 0.000 0.000 0.201 406 D C 1.584 177.928 176.300 0.074 0.000 0.972 406 D CA 0.843 54.880 54.000 0.062 0.000 0.835 406 D CB -0.341 40.485 40.800 0.045 0.000 0.966 406 D HN 0.098 nan 8.370 nan 0.000 0.476 407 K N 1.096 121.547 120.400 0.085 0.000 2.057 407 K HA -0.039 4.281 4.320 0.000 0.000 0.206 407 K C 2.557 179.201 176.600 0.072 0.000 1.050 407 K CA 0.378 56.717 56.287 0.087 0.000 0.935 407 K CB -0.699 31.851 32.500 0.083 0.000 0.715 407 K HN 0.145 nan 8.250 nan 0.000 0.439 408 V N 2.359 122.313 119.914 0.065 0.000 2.214 408 V HA -0.288 3.832 4.120 0.000 0.000 0.247 408 V C 2.477 178.578 176.094 0.012 0.000 1.051 408 V CA 1.899 64.190 62.300 -0.014 0.000 1.003 408 V CB -0.526 31.381 31.823 0.140 0.000 0.635 408 V HN 0.204 nan 8.190 nan 0.000 0.447 409 I N -0.423 120.190 120.570 0.071 0.000 2.113 409 I HA -0.420 3.750 4.170 0.000 0.000 0.242 409 I C 2.742 178.883 176.117 0.041 0.000 1.064 409 I CA 2.389 63.725 61.300 0.060 0.000 1.320 409 I CB -0.496 37.541 38.000 0.063 0.000 1.028 409 I HN 0.461 nan 8.210 nan 0.000 0.406 410 Q N 0.585 120.417 119.800 0.053 0.000 2.112 410 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 410 Q C 2.230 178.238 176.000 0.013 0.000 0.987 410 Q CA 2.282 58.122 55.803 0.061 0.000 0.858 410 Q CB -0.091 28.712 28.738 0.108 0.000 0.905 410 Q HN 0.594 nan 8.270 nan 0.000 0.420 411 A N 0.291 123.112 122.820 0.003 0.000 1.832 411 A HA -0.194 4.126 4.320 0.000 0.000 0.214 411 A C 2.324 179.891 177.584 -0.028 0.000 1.204 411 A CA 2.255 54.211 52.037 -0.134 0.000 0.606 411 A CB -1.536 17.479 19.000 0.024 0.000 0.849 411 A HN 0.681 nan 8.150 nan 0.000 0.445 412 T N -0.940 113.626 114.554 0.020 0.000 2.649 412 T HA -0.304 4.046 4.350 0.000 0.000 0.268 412 T C 1.925 176.650 174.700 0.041 0.000 1.036 412 T CA 3.262 65.393 62.100 0.051 0.000 1.157 412 T CB -1.782 67.095 68.868 0.016 0.000 0.861 412 T HN 0.749 nan 8.240 nan 0.000 0.445 413 T N -0.223 114.335 114.554 0.007 0.000 2.788 413 T HA -0.234 4.116 4.350 0.000 0.000 0.268 413 T C 1.950 176.617 174.700 -0.055 0.000 1.044 413 T CA 1.606 63.701 62.100 -0.008 0.000 1.139 413 T CB -1.014 67.857 68.868 0.004 0.000 0.867 413 T HN 0.737 nan 8.240 nan 0.000 0.454 414 H N 0.451 119.374 119.070 -0.244 0.000 2.321 414 H HA -0.054 4.502 4.556 0.000 0.000 0.300 414 H C 1.786 176.865 175.328 -0.414 0.000 1.087 414 H CA 1.709 57.517 56.048 -0.401 0.000 1.319 414 H CB -0.528 28.783 29.762 -0.751 0.000 1.379 414 H HN 0.526 nan 8.280 nan 0.000 0.501 415 F N 0.116 119.883 119.950 -0.306 0.000 2.502 415 F HA -0.104 4.423 4.527 0.000 0.000 0.298 415 F C 2.389 178.070 175.800 -0.198 0.000 1.111 415 F CA -0.183 57.644 58.000 -0.288 0.000 1.445 415 F CB 0.008 38.908 39.000 -0.167 0.000 1.081 415 F HN 0.175 nan 8.300 nan 0.000 0.558 416 L N 0.662 121.879 121.223 -0.010 0.000 2.201 416 L HA -0.177 4.163 4.340 0.000 0.000 0.212 416 L C 2.358 179.198 176.870 -0.049 0.000 1.105 416 L CA 1.663 56.496 54.840 -0.011 0.000 0.775 416 L CB -1.069 40.986 42.059 -0.006 0.000 0.913 416 L HN 0.322 nan 8.230 nan 0.000 0.440 417 Q N -1.229 118.505 119.800 -0.111 0.000 2.329 417 Q HA 0.017 4.357 4.340 0.000 0.000 0.208 417 Q C -0.060 175.875 176.000 -0.107 0.000 0.934 417 Q CA 0.154 55.894 55.803 -0.106 0.000 0.951 417 Q CB 0.138 28.800 28.738 -0.127 0.000 1.017 417 Q HN 0.136 nan 8.270 nan 0.000 0.490 418 K N 1.997 122.344 120.400 -0.089 0.000 2.267 418 K HA 0.489 4.809 4.320 0.000 0.000 0.246 418 K C -2.642 173.938 176.600 -0.033 0.000 0.954 418 K CA -2.333 53.919 56.287 -0.058 0.000 0.824 418 K CB 1.614 34.097 32.500 -0.028 0.000 1.167 418 K HN -0.037 nan 8.250 nan 0.000 0.431 419 P HA 0.158 nan 4.420 nan 0.000 0.288 419 P C -0.602 176.666 177.300 -0.053 0.000 1.267 419 P CA -0.564 62.512 63.100 -0.040 0.000 0.815 419 P CB 0.963 32.637 31.700 -0.043 0.000 0.989 420 V N 5.386 125.264 119.914 -0.059 0.000 2.540 420 V HA 0.013 4.133 4.120 0.000 0.000 0.297 420 V C -1.629 174.371 176.094 -0.157 0.000 1.024 420 V CA -0.783 61.465 62.300 -0.086 0.000 1.105 420 V CB -0.379 31.402 31.823 -0.070 0.000 0.938 420 V HN 0.551 nan 8.190 nan 0.000 0.482 421 P HA 0.060 nan 4.420 nan 0.000 0.238 421 P C 0.443 177.324 177.300 -0.699 0.000 1.434 421 P CA 0.388 63.287 63.100 -0.335 0.000 1.292 421 P CB -0.231 31.308 31.700 -0.269 0.000 1.804 422 G N 2.537 111.056 108.800 -0.468 0.000 2.467 422 G HA2 0.569 4.529 3.960 0.000 0.000 0.257 422 G HA3 0.569 4.529 3.960 0.000 0.000 0.257 422 G C -0.508 174.145 174.900 -0.411 0.000 1.227 422 G CA -0.495 44.325 45.100 -0.466 0.000 0.835 422 G HN 0.421 nan 8.290 nan 0.000 0.556 423 F N 0.000 119.956 119.950 0.010 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 423 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574