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 2xrn_1_A DATA FIRST_RESID 15 DATA SEQUENCE QVIARAASIM RALGSHPHGL SLAAIAQLVG LPRSTVQRII NALEEEFLVE DATA SEQUENCE ALGPAGGFRL GPALGQLINQ AQTDILSLVK PYLRSLAEEL DESVSLASLA DATA SEQUENCE GDKIYVLDRI VSERELRVVF PIGINVPAAA TAAGKVLLAA LPDETLQAAL DATA SEQUENCE GEQLPVLTSN TLGRKALVKQ LSEVRQSGVA SDLDEHIDGV SSFATLLDTY DATA SEQUENCE LGYYSLAIVM PSSRASKQSD LIKKALLQSK LNIERAIGR 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 15 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 15 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 16 V N 0.799 120.706 119.914 -0.011 0.000 2.626 16 V HA -0.064 4.059 4.120 0.005 0.000 0.252 16 V C 2.204 178.289 176.094 -0.015 0.000 1.067 16 V CA 1.885 64.176 62.300 -0.015 0.000 1.081 16 V CB -0.470 31.343 31.823 -0.016 0.000 0.686 16 V HN 0.687 nan 8.190 nan 0.000 0.468 17 I N 0.476 121.039 120.570 -0.012 0.000 2.248 17 I HA -0.268 3.905 4.170 0.005 0.000 0.248 17 I C 2.624 178.734 176.117 -0.011 0.000 1.107 17 I CA 1.661 62.955 61.300 -0.011 0.000 1.373 17 I CB -0.554 37.442 38.000 -0.007 0.000 1.055 17 I HN 0.417 nan 8.210 nan 0.000 0.418 18 A N 0.593 123.407 122.820 -0.010 0.000 1.969 18 A HA -0.163 4.160 4.320 0.005 0.000 0.218 18 A C 2.368 179.945 177.584 -0.012 0.000 1.169 18 A CA 1.135 53.166 52.037 -0.009 0.000 0.635 18 A CB -0.431 18.565 19.000 -0.007 0.000 0.810 18 A HN 0.314 nan 8.150 nan 0.000 0.445 19 R N -0.369 120.122 120.500 -0.015 0.000 2.070 19 R HA -0.093 4.250 4.340 0.005 0.000 0.233 19 R C 2.575 178.860 176.300 -0.024 0.000 1.137 19 R CA 1.250 57.338 56.100 -0.020 0.000 0.945 19 R CB -0.613 29.673 30.300 -0.024 0.000 0.845 19 R HN 0.489 nan 8.270 nan 0.000 0.430 20 A N 1.686 124.490 122.820 -0.026 0.000 1.869 20 A HA -0.252 4.071 4.320 0.005 0.000 0.218 20 A C 2.464 180.035 177.584 -0.022 0.000 1.203 20 A CA 2.217 54.237 52.037 -0.029 0.000 0.638 20 A CB -1.062 17.923 19.000 -0.024 0.000 0.831 20 A HN 0.446 nan 8.150 nan 0.000 0.450 21 A N -0.831 121.980 122.820 -0.015 0.000 1.903 21 A HA -0.176 4.147 4.320 0.005 0.000 0.219 21 A C 2.457 180.036 177.584 -0.009 0.000 1.191 21 A CA 2.479 54.510 52.037 -0.010 0.000 0.638 21 A CB -1.120 17.875 19.000 -0.008 0.000 0.823 21 A HN 0.516 nan 8.150 nan 0.000 0.451 22 S N -0.283 115.411 115.700 -0.010 0.000 2.383 22 S HA -0.143 4.330 4.470 0.005 0.000 0.229 22 S C 1.782 176.379 174.600 -0.005 0.000 1.030 22 S CA 1.561 59.757 58.200 -0.006 0.000 1.002 22 S CB -0.551 62.645 63.200 -0.007 0.000 0.829 22 S HN 0.571 nan 8.310 nan 0.000 0.467 23 I N 1.163 121.723 120.570 -0.016 0.000 2.179 23 I HA -0.199 3.974 4.170 0.005 0.000 0.242 23 I C 2.400 178.513 176.117 -0.007 0.000 1.088 23 I CA 0.939 62.227 61.300 -0.021 0.000 1.357 23 I CB -0.483 37.487 38.000 -0.049 0.000 1.051 23 I HN 0.275 nan 8.210 nan 0.000 0.409 24 M N 0.451 120.046 119.600 -0.009 0.000 2.073 24 M HA -0.253 4.230 4.480 0.005 0.000 0.258 24 M C 2.426 178.728 176.300 0.004 0.000 1.070 24 M CA 1.756 57.055 55.300 -0.000 0.000 1.103 24 M CB -1.493 31.105 32.600 -0.003 0.000 1.321 24 M HN 0.235 nan 8.290 nan 0.000 0.405 25 R N 0.079 120.580 120.500 0.000 0.000 2.113 25 R HA -0.191 4.152 4.340 0.005 0.000 0.244 25 R C 2.171 178.478 176.300 0.013 0.000 1.142 25 R CA 2.200 58.299 56.100 -0.002 0.000 0.953 25 R CB -0.342 29.958 30.300 -0.001 0.000 0.860 25 R HN 0.388 nan 8.270 nan 0.000 0.438 26 A N 0.774 123.617 122.820 0.038 0.000 1.908 26 A HA -0.146 4.177 4.320 0.005 0.000 0.218 26 A C 2.228 179.905 177.584 0.154 0.000 1.181 26 A CA 1.375 53.472 52.037 0.099 0.000 0.627 26 A CB -0.506 18.543 19.000 0.082 0.000 0.818 26 A HN 0.378 nan 8.150 nan 0.000 0.445 27 L N -0.920 120.357 121.223 0.090 0.000 2.141 27 L HA -0.073 4.270 4.340 0.005 0.000 0.209 27 L C 2.706 179.606 176.870 0.049 0.000 1.094 27 L CA 0.895 55.792 54.840 0.096 0.000 0.763 27 L CB -0.595 41.503 42.059 0.065 0.000 0.908 27 L HN 0.495 nan 8.230 nan 0.000 0.437 28 G N -1.311 107.490 108.800 0.002 0.000 2.509 28 G HA2 -0.158 3.805 3.960 0.005 0.000 0.218 28 G HA3 -0.158 3.805 3.960 0.005 0.000 0.218 28 G C 1.575 176.411 174.900 -0.106 0.000 1.124 28 G CA 0.669 45.741 45.100 -0.045 0.000 0.776 28 G HN 0.344 nan 8.290 nan 0.000 0.547 29 S N -0.035 115.568 115.700 -0.160 0.000 2.528 29 S HA 0.093 4.566 4.470 0.005 0.000 0.219 29 S C 0.387 174.579 174.600 -0.681 0.000 0.985 29 S CA -0.007 57.948 58.200 -0.407 0.000 0.914 29 S CB 0.031 62.938 63.200 -0.489 0.000 0.776 29 S HN 0.544 nan 8.310 nan 0.000 0.526 30 H N 0.078 119.135 119.070 -0.021 0.000 2.429 30 H HA 0.233 4.793 4.556 0.006 0.000 0.231 30 H C -2.505 172.793 175.328 -0.050 0.000 1.416 30 H CA -1.537 54.505 56.048 -0.010 0.000 1.443 30 H CB 0.725 30.506 29.762 0.031 0.000 1.591 30 H HN 0.102 nan 8.280 nan 0.000 0.507 31 P HA -0.152 nan 4.420 nan 0.000 0.223 31 P C 1.304 178.490 177.300 -0.191 0.000 1.144 31 P CA 1.241 64.226 63.100 -0.192 0.000 0.783 31 P CB 0.243 31.744 31.700 -0.331 0.000 0.771 32 H N -1.512 117.597 119.070 0.064 0.000 2.512 32 H HA 0.307 4.866 4.556 0.005 0.000 0.279 32 H C 1.364 176.722 175.328 0.050 0.000 0.999 32 H CA 1.395 57.472 56.048 0.048 0.000 1.283 32 H CB -0.015 29.774 29.762 0.045 0.000 1.421 32 H HN 0.125 nan 8.280 nan 0.000 0.554 33 G N -0.142 108.756 108.800 0.164 0.000 2.362 33 G HA2 0.095 4.058 3.960 0.005 0.000 0.656 33 G HA3 0.095 4.058 3.960 0.005 0.000 0.656 33 G C -1.621 173.343 174.900 0.107 0.000 1.376 33 G CA -0.859 44.315 45.100 0.124 0.000 0.971 33 G HN 0.114 nan 8.290 nan 0.000 0.636 34 L N 0.631 121.919 121.223 0.108 0.000 2.388 34 L HA 0.705 5.049 4.340 0.005 0.000 0.264 34 L C 0.953 177.896 176.870 0.121 0.000 0.998 34 L CA -0.939 53.940 54.840 0.066 0.000 0.817 34 L CB 2.353 44.434 42.059 0.036 0.000 1.338 34 L HN 0.994 nan 8.230 nan 0.000 0.414 35 S N 1.982 117.726 115.700 0.073 0.000 2.565 35 S HA 0.167 4.640 4.470 0.005 0.000 0.276 35 S C 1.220 175.892 174.600 0.121 0.000 1.326 35 S CA -0.709 57.553 58.200 0.104 0.000 1.045 35 S CB 1.131 64.359 63.200 0.047 0.000 0.918 35 S HN 0.704 nan 8.310 nan 0.000 0.505 36 L N 2.368 123.707 121.223 0.192 0.000 2.064 36 L HA -0.253 4.090 4.340 0.005 0.000 0.216 36 L C 2.687 179.571 176.870 0.023 0.000 1.077 36 L CA 2.697 57.590 54.840 0.088 0.000 0.766 36 L CB -1.834 40.294 42.059 0.116 0.000 0.890 36 L HN 1.031 nan 8.230 nan 0.000 0.435 37 A N -0.237 122.603 122.820 0.032 0.000 1.849 37 A HA -0.274 4.049 4.320 0.005 0.000 0.217 37 A C 2.484 180.063 177.584 -0.008 0.000 1.202 37 A CA 2.638 54.679 52.037 0.008 0.000 0.629 37 A CB -1.135 17.871 19.000 0.009 0.000 0.834 37 A HN 0.569 nan 8.150 nan 0.000 0.447 38 A N -0.323 122.491 122.820 -0.011 0.000 1.948 38 A HA -0.144 4.180 4.320 0.005 0.000 0.220 38 A C 2.136 179.694 177.584 -0.043 0.000 1.177 38 A CA 1.727 53.741 52.037 -0.039 0.000 0.636 38 A CB -0.757 18.203 19.000 -0.066 0.000 0.815 38 A HN 0.569 nan 8.150 nan 0.000 0.449 39 I N -0.336 120.216 120.570 -0.029 0.000 2.179 39 I HA -0.302 3.872 4.170 0.005 0.000 0.242 39 I C 2.993 179.091 176.117 -0.032 0.000 1.088 39 I CA 1.191 62.472 61.300 -0.031 0.000 1.357 39 I CB -0.598 37.373 38.000 -0.048 0.000 1.051 39 I HN 0.362 nan 8.210 nan 0.000 0.409 40 A N 0.085 122.884 122.820 -0.034 0.000 1.940 40 A HA -0.278 4.046 4.320 0.005 0.000 0.219 40 A C 2.367 179.938 177.584 -0.021 0.000 1.176 40 A CA 1.836 53.855 52.037 -0.031 0.000 0.631 40 A CB -0.658 18.326 19.000 -0.027 0.000 0.814 40 A HN 0.518 nan 8.150 nan 0.000 0.446 41 Q N -0.320 119.468 119.800 -0.020 0.000 2.049 41 Q HA -0.076 4.268 4.340 0.005 0.000 0.198 41 Q C 2.151 178.145 176.000 -0.010 0.000 0.971 41 Q CA 1.216 57.010 55.803 -0.015 0.000 0.833 41 Q CB -0.235 28.493 28.738 -0.017 0.000 0.896 41 Q HN 0.683 nan 8.270 nan 0.000 0.434 42 L N 0.623 121.839 121.223 -0.011 0.000 1.956 42 L HA -0.157 4.187 4.340 0.005 0.000 0.216 42 L C 1.311 178.186 176.870 0.007 0.000 1.073 42 L CA 0.828 55.671 54.840 0.005 0.000 0.762 42 L CB -0.521 41.549 42.059 0.019 0.000 0.889 42 L HN 0.007 nan 8.230 nan 0.000 0.433 43 V N 0.018 119.933 119.914 0.001 0.000 2.963 43 V HA 0.038 4.161 4.120 0.005 0.000 0.306 43 V C 1.142 177.231 176.094 -0.008 0.000 1.077 43 V CA 0.388 62.686 62.300 -0.003 0.000 1.124 43 V CB 0.920 32.736 31.823 -0.011 0.000 0.987 43 V HN 0.412 nan 8.190 nan 0.000 0.487 44 G N 3.311 112.107 108.800 -0.007 0.000 3.574 44 G HA2 0.446 4.409 3.960 0.005 0.000 0.262 44 G HA3 0.446 4.409 3.960 0.005 0.000 0.262 44 G C -0.507 174.386 174.900 -0.012 0.000 1.231 44 G CA 0.044 45.139 45.100 -0.008 0.000 1.608 44 G HN 0.288 nan 8.290 nan 0.000 0.628 45 L N -0.255 120.958 121.223 -0.016 0.000 2.333 45 L HA 0.581 4.925 4.340 0.005 0.000 0.263 45 L C -2.375 174.482 176.870 -0.021 0.000 1.014 45 L CA -2.327 52.502 54.840 -0.020 0.000 0.820 45 L CB 2.625 44.669 42.059 -0.025 0.000 1.352 45 L HN -0.123 nan 8.230 nan 0.000 0.421 46 P HA 0.272 nan 4.420 nan 0.000 0.280 46 P C 0.361 177.645 177.300 -0.026 0.000 1.244 46 P CA -0.508 62.580 63.100 -0.020 0.000 0.784 46 P CB 0.742 32.432 31.700 -0.017 0.000 0.913 47 R N 2.391 122.877 120.500 -0.023 0.000 2.178 47 R HA -0.254 4.090 4.340 0.005 0.000 0.257 47 R C 1.933 178.214 176.300 -0.031 0.000 1.163 47 R CA 2.502 58.586 56.100 -0.025 0.000 0.981 47 R CB -0.617 29.675 30.300 -0.013 0.000 0.878 47 R HN 0.513 nan 8.270 nan 0.000 0.454 48 S N -0.758 114.927 115.700 -0.024 0.000 2.349 48 S HA -0.181 4.293 4.470 0.005 0.000 0.216 48 S C 2.098 176.677 174.600 -0.035 0.000 1.033 48 S CA 2.276 60.461 58.200 -0.025 0.000 1.021 48 S CB -0.686 62.504 63.200 -0.018 0.000 0.968 48 S HN 0.687 nan 8.310 nan 0.000 0.426 49 T N 0.483 115.017 114.554 -0.033 0.000 2.803 49 T HA -0.072 4.281 4.350 0.005 0.000 0.269 49 T C 1.767 176.434 174.700 -0.054 0.000 1.052 49 T CA 1.668 63.746 62.100 -0.038 0.000 1.136 49 T CB -0.869 67.981 68.868 -0.030 0.000 0.864 49 T HN 0.202 nan 8.240 nan 0.000 0.467 50 V N 1.766 121.643 119.914 -0.063 0.000 2.237 50 V HA -0.192 3.931 4.120 0.005 0.000 0.245 50 V C 2.900 178.916 176.094 -0.130 0.000 1.046 50 V CA 2.432 64.676 62.300 -0.093 0.000 1.007 50 V CB -1.144 30.624 31.823 -0.092 0.000 0.638 50 V HN 0.538 nan 8.190 nan 0.000 0.445 51 Q N 0.427 120.156 119.800 -0.117 0.000 2.118 51 Q HA -0.282 4.061 4.340 0.005 0.000 0.211 51 Q C 2.319 178.255 176.000 -0.107 0.000 0.998 51 Q CA 2.311 58.039 55.803 -0.124 0.000 0.872 51 Q CB -0.516 28.188 28.738 -0.057 0.000 0.925 51 Q HN 0.459 nan 8.270 nan 0.000 0.414 52 R N -0.274 120.182 120.500 -0.073 0.000 2.097 52 R HA -0.182 4.161 4.340 0.005 0.000 0.236 52 R C 2.333 178.589 176.300 -0.072 0.000 1.135 52 R CA 2.125 58.190 56.100 -0.058 0.000 0.934 52 R CB -0.635 29.639 30.300 -0.044 0.000 0.846 52 R HN 0.489 nan 8.270 nan 0.000 0.431 53 I N 0.917 121.437 120.570 -0.083 0.000 2.179 53 I HA -0.310 3.863 4.170 0.005 0.000 0.242 53 I C 2.405 178.457 176.117 -0.109 0.000 1.088 53 I CA 0.799 62.050 61.300 -0.082 0.000 1.357 53 I CB -0.333 37.622 38.000 -0.076 0.000 1.051 53 I HN 0.173 nan 8.210 nan 0.000 0.409 54 I N 1.258 121.724 120.570 -0.174 0.000 2.074 54 I HA -0.372 3.801 4.170 0.005 0.000 0.238 54 I C 2.302 178.332 176.117 -0.146 0.000 1.037 54 I CA 1.949 63.101 61.300 -0.246 0.000 1.301 54 I CB -1.714 35.967 38.000 -0.533 0.000 1.016 54 I HN 0.337 nan 8.210 nan 0.000 0.400 55 N N 1.181 119.814 118.700 -0.113 0.000 2.069 55 N HA -0.212 4.531 4.740 0.005 0.000 0.196 55 N C 1.857 177.332 175.510 -0.059 0.000 1.024 55 N CA 2.016 55.033 53.050 -0.055 0.000 0.869 55 N CB -0.604 37.860 38.487 -0.038 0.000 1.035 55 N HN 0.495 nan 8.380 nan 0.000 0.434 56 A N 0.754 123.538 122.820 -0.060 0.000 1.908 56 A HA -0.102 4.222 4.320 0.005 0.000 0.218 56 A C 2.365 179.918 177.584 -0.053 0.000 1.181 56 A CA 1.204 53.211 52.037 -0.050 0.000 0.627 56 A CB -0.782 18.193 19.000 -0.042 0.000 0.818 56 A HN 0.261 nan 8.150 nan 0.000 0.445 57 L N -1.081 120.109 121.223 -0.055 0.000 2.027 57 L HA -0.174 4.169 4.340 0.005 0.000 0.206 57 L C 2.644 179.480 176.870 -0.057 0.000 1.074 57 L CA 1.713 56.528 54.840 -0.042 0.000 0.745 57 L CB -0.596 41.440 42.059 -0.038 0.000 0.898 57 L HN 0.592 nan 8.230 nan 0.000 0.433 58 E N 0.678 120.837 120.200 -0.068 0.000 2.130 58 E HA -0.324 4.029 4.350 0.005 0.000 0.196 58 E C 1.978 178.420 176.600 -0.264 0.000 0.998 58 E CA 1.592 57.928 56.400 -0.107 0.000 0.806 58 E CB 0.059 29.742 29.700 -0.030 0.000 0.738 58 E HN 0.349 nan 8.360 nan 0.000 0.459 59 E N 0.253 120.336 120.200 -0.195 0.000 2.331 59 E HA -0.183 4.171 4.350 0.005 0.000 0.199 59 E C 1.079 177.528 176.600 -0.252 0.000 1.008 59 E CA 1.120 57.383 56.400 -0.228 0.000 0.843 59 E CB 0.159 29.794 29.700 -0.108 0.000 0.761 59 E HN 0.228 nan 8.360 nan 0.000 0.507 60 E N -1.054 119.051 120.200 -0.159 0.000 2.526 60 E HA 0.072 4.425 4.350 0.005 0.000 0.208 60 E C -0.208 176.520 176.600 0.214 0.000 0.997 60 E CA -0.168 56.256 56.400 0.040 0.000 0.961 60 E CB 0.139 29.871 29.700 0.053 0.000 1.030 60 E HN 0.301 nan 8.360 nan 0.000 0.483 61 F N -0.613 119.350 119.950 0.022 0.000 2.953 61 F HA -0.273 4.257 4.527 0.005 0.000 0.292 61 F C 1.139 176.953 175.800 0.023 0.000 0.747 61 F CA 0.257 58.272 58.000 0.024 0.000 1.222 61 F CB -2.239 36.771 39.000 0.018 0.000 1.457 61 F HN 0.084 nan 8.300 nan 0.000 0.383 62 L N -1.293 120.008 121.223 0.130 0.000 2.478 62 L HA 0.122 4.465 4.340 0.005 0.000 0.223 62 L C 0.719 177.633 176.870 0.073 0.000 1.140 62 L CA 0.373 55.266 54.840 0.088 0.000 0.842 62 L CB -0.117 41.973 42.059 0.052 0.000 0.953 62 L HN 0.067 nan 8.230 nan 0.000 0.452 63 V N -1.378 118.581 119.914 0.074 0.000 3.147 63 V HA 0.388 4.511 4.120 0.005 0.000 0.306 63 V C -0.785 175.378 176.094 0.115 0.000 1.209 63 V CA -0.934 61.424 62.300 0.096 0.000 1.023 63 V CB 2.965 34.842 31.823 0.091 0.000 1.059 63 V HN -0.020 nan 8.190 nan 0.000 0.435 64 E N 0.717 121.003 120.200 0.144 0.000 2.369 64 E HA 0.782 5.135 4.350 0.005 0.000 0.270 64 E C -1.028 175.615 176.600 0.073 0.000 0.909 64 E CA -0.872 55.589 56.400 0.102 0.000 0.775 64 E CB 2.614 32.358 29.700 0.074 0.000 1.270 64 E HN 0.877 nan 8.360 nan 0.000 0.445 65 A N 2.365 125.140 122.820 -0.076 0.000 2.288 65 A HA 0.323 4.646 4.320 0.005 0.000 0.320 65 A C -0.176 177.252 177.584 -0.259 0.000 1.217 65 A CA -0.503 51.298 52.037 -0.393 0.000 0.840 65 A CB 0.433 19.134 19.000 -0.499 0.000 1.179 65 A HN 0.635 nan 8.150 nan 0.000 0.504 66 L N 3.705 124.765 121.223 -0.271 0.000 2.650 66 L HA 0.339 4.682 4.340 0.005 0.000 0.239 66 L C 0.983 177.764 176.870 -0.148 0.000 1.412 66 L CA 1.181 55.933 54.840 -0.147 0.000 1.219 66 L CB -1.546 40.456 42.059 -0.096 0.000 1.534 66 L HN 1.244 nan 8.230 nan 0.000 0.430 67 G N 2.322 111.032 108.800 -0.149 0.000 2.782 67 G HA2 -0.255 3.708 3.960 0.005 0.000 0.228 67 G HA3 -0.255 3.708 3.960 0.005 0.000 0.228 67 G C -1.986 172.832 174.900 -0.137 0.000 1.372 67 G CA -0.389 44.643 45.100 -0.114 0.000 0.862 67 G HN 0.409 nan 8.290 nan 0.000 0.547 68 P HA 0.123 nan 4.420 nan 0.000 0.229 68 P C 1.828 179.082 177.300 -0.075 0.000 1.150 68 P CA 1.788 64.843 63.100 -0.075 0.000 0.765 68 P CB -0.152 31.521 31.700 -0.045 0.000 0.783 69 A N -0.080 122.689 122.820 -0.086 0.000 2.234 69 A HA 0.120 4.443 4.320 0.005 0.000 0.216 69 A C 1.935 179.467 177.584 -0.086 0.000 1.167 69 A CA 1.183 53.177 52.037 -0.072 0.000 0.698 69 A CB -1.669 17.290 19.000 -0.068 0.000 0.779 69 A HN 0.292 nan 8.150 nan 0.000 0.475 70 G N -2.069 106.648 108.800 -0.139 0.000 2.180 70 G HA2 -0.112 3.852 3.960 0.005 0.000 0.263 70 G HA3 -0.112 3.852 3.960 0.005 0.000 0.263 70 G C 0.698 175.495 174.900 -0.172 0.000 0.989 70 G CA 0.696 45.716 45.100 -0.133 0.000 0.692 70 G HN 1.481 nan 8.290 nan 0.000 0.526 71 G N -1.026 107.627 108.800 -0.245 0.000 2.448 71 G HA2 0.647 4.610 3.960 0.005 0.000 0.285 71 G HA3 0.647 4.610 3.960 0.005 0.000 0.285 71 G C -0.584 174.066 174.900 -0.417 0.000 1.176 71 G CA -0.737 44.271 45.100 -0.153 0.000 0.852 71 G HN 0.298 nan 8.290 nan 0.000 0.530 72 F N 0.110 120.064 119.950 0.008 0.000 2.588 72 F HA 0.745 5.275 4.527 0.005 0.000 0.314 72 F C 0.429 176.240 175.800 0.019 0.000 1.069 72 F CA -0.982 57.024 58.000 0.009 0.000 0.931 72 F CB 2.653 41.654 39.000 0.002 0.000 1.260 72 F HN 0.590 nan 8.300 nan 0.000 0.465 73 R N 1.863 122.483 120.500 0.199 0.000 2.733 73 R HA 0.536 4.879 4.340 0.005 0.000 0.272 73 R C -1.903 174.460 176.300 0.105 0.000 1.029 73 R CA -0.675 55.498 56.100 0.122 0.000 0.888 73 R CB 0.992 31.337 30.300 0.075 0.000 1.251 73 R HN 0.750 nan 8.270 nan 0.000 0.464 74 L N 0.490 121.754 121.223 0.068 0.000 2.473 74 L HA 0.386 4.729 4.340 0.005 0.000 0.265 74 L C 1.144 178.054 176.870 0.067 0.000 1.243 74 L CA 0.459 55.334 54.840 0.058 0.000 0.822 74 L CB 0.246 42.322 42.059 0.029 0.000 1.101 74 L HN 0.896 nan 8.230 nan 0.000 0.507 75 G N -0.418 108.427 108.800 0.076 0.000 3.042 75 G HA2 0.510 4.474 3.960 0.005 0.000 0.278 75 G HA3 0.510 4.474 3.960 0.005 0.000 0.278 75 G C -2.399 172.557 174.900 0.093 0.000 1.371 75 G CA -0.779 44.383 45.100 0.104 0.000 1.009 75 G HN 0.353 nan 8.290 nan 0.000 0.523 76 P HA -0.070 nan 4.420 nan 0.000 0.213 76 P C 2.304 179.626 177.300 0.037 0.000 1.170 76 P CA 2.346 65.477 63.100 0.052 0.000 0.898 76 P CB 0.025 31.734 31.700 0.015 0.000 0.787 77 A N -0.630 122.232 122.820 0.070 0.000 1.954 77 A HA -0.274 4.050 4.320 0.005 0.000 0.222 77 A C 2.092 179.698 177.584 0.036 0.000 1.199 77 A CA 1.917 53.984 52.037 0.051 0.000 0.657 77 A CB -1.799 17.266 19.000 0.109 0.000 0.823 77 A HN 0.072 nan 8.150 nan 0.000 0.463 78 L N -0.423 120.825 121.223 0.042 0.000 1.997 78 L HA -0.242 4.102 4.340 0.005 0.000 0.227 78 L C 2.772 179.650 176.870 0.012 0.000 1.087 78 L CA 2.359 57.214 54.840 0.025 0.000 0.797 78 L CB -1.592 40.479 42.059 0.021 0.000 0.902 78 L HN 0.444 nan 8.230 nan 0.000 0.441 79 G N -1.242 107.562 108.800 0.007 0.000 2.599 79 G HA2 -0.341 3.622 3.960 0.005 0.000 0.219 79 G HA3 -0.341 3.622 3.960 0.005 0.000 0.219 79 G C 1.259 176.161 174.900 0.002 0.000 1.193 79 G CA 1.025 46.125 45.100 -0.000 0.000 0.778 79 G HN 0.532 nan 8.290 nan 0.000 0.589 80 Q N 0.363 120.163 119.800 0.000 0.000 2.291 80 Q HA 0.086 4.429 4.340 0.005 0.000 0.206 80 Q C 2.654 178.660 176.000 0.009 0.000 0.976 80 Q CA 0.531 56.334 55.803 -0.000 0.000 0.875 80 Q CB -0.522 28.209 28.738 -0.011 0.000 0.927 80 Q HN 0.556 nan 8.270 nan 0.000 0.450 81 L N -0.456 120.776 121.223 0.014 0.000 2.044 81 L HA -0.097 4.246 4.340 0.005 0.000 0.205 81 L C 2.203 179.088 176.870 0.024 0.000 1.075 81 L CA 0.721 55.572 54.840 0.020 0.000 0.747 81 L CB -0.260 41.812 42.059 0.021 0.000 0.903 81 L HN 0.171 nan 8.230 nan 0.000 0.435 82 I N -0.308 120.274 120.570 0.020 0.000 2.339 82 I HA -0.159 4.014 4.170 0.005 0.000 0.245 82 I C 2.185 178.319 176.117 0.028 0.000 1.096 82 I CA 0.851 62.165 61.300 0.023 0.000 1.408 82 I CB -1.131 36.874 38.000 0.009 0.000 1.092 82 I HN 0.275 nan 8.210 nan 0.000 0.423 83 N N 1.427 120.138 118.700 0.020 0.000 2.100 83 N HA -0.282 4.461 4.740 0.005 0.000 0.199 83 N C 1.707 177.235 175.510 0.030 0.000 1.017 83 N CA 1.827 54.889 53.050 0.021 0.000 0.890 83 N CB -0.655 37.840 38.487 0.014 0.000 1.080 83 N HN 0.472 nan 8.380 nan 0.000 0.525 84 Q N 0.346 120.164 119.800 0.031 0.000 2.014 84 Q HA -0.121 4.222 4.340 0.005 0.000 0.207 84 Q C 2.212 178.244 176.000 0.054 0.000 0.993 84 Q CA 1.731 57.556 55.803 0.037 0.000 0.850 84 Q CB -0.446 28.312 28.738 0.033 0.000 0.916 84 Q HN 0.469 nan 8.270 nan 0.000 0.417 85 A N 1.545 124.408 122.820 0.071 0.000 1.859 85 A HA -0.332 3.991 4.320 0.005 0.000 0.218 85 A C 2.121 179.755 177.584 0.083 0.000 1.209 85 A CA 2.170 54.276 52.037 0.114 0.000 0.639 85 A CB -0.970 18.117 19.000 0.145 0.000 0.835 85 A HN 0.430 nan 8.150 nan 0.000 0.450 86 Q N -1.336 118.498 119.800 0.056 0.000 2.062 86 Q HA -0.214 4.129 4.340 0.005 0.000 0.209 86 Q C 2.385 178.405 176.000 0.033 0.000 0.996 86 Q CA 2.587 58.417 55.803 0.046 0.000 0.859 86 Q CB -0.563 28.206 28.738 0.052 0.000 0.920 86 Q HN 0.917 nan 8.270 nan 0.000 0.415 87 T N -1.189 113.387 114.554 0.036 0.000 2.977 87 T HA -0.154 4.200 4.350 0.005 0.000 0.271 87 T C 1.051 175.767 174.700 0.027 0.000 1.105 87 T CA 1.455 63.573 62.100 0.029 0.000 1.116 87 T CB -0.077 68.808 68.868 0.029 0.000 0.878 87 T HN 0.142 nan 8.240 nan 0.000 0.509 88 D N 1.679 122.102 120.400 0.038 0.000 2.149 88 D HA 0.056 4.699 4.640 0.005 0.000 0.206 88 D C 2.174 178.490 176.300 0.027 0.000 0.967 88 D CA 1.335 55.362 54.000 0.046 0.000 0.848 88 D CB -0.299 40.548 40.800 0.077 0.000 0.998 88 D HN 0.610 nan 8.370 nan 0.000 0.474 89 I N 0.333 120.904 120.570 0.001 0.000 2.118 89 I HA -0.262 3.911 4.170 0.005 0.000 0.241 89 I C 2.504 178.554 176.117 -0.112 0.000 1.070 89 I CA 1.310 62.562 61.300 -0.080 0.000 1.327 89 I CB -1.147 36.739 38.000 -0.190 0.000 1.034 89 I HN -0.104 nan 8.210 nan 0.000 0.405 90 L N 0.564 121.725 121.223 -0.103 0.000 1.971 90 L HA -0.243 4.100 4.340 0.005 0.000 0.215 90 L C 2.737 179.592 176.870 -0.025 0.000 1.072 90 L CA 2.029 56.820 54.840 -0.081 0.000 0.758 90 L CB -0.928 41.112 42.059 -0.032 0.000 0.889 90 L HN 0.314 nan 8.230 nan 0.000 0.433 91 S N -0.238 115.463 115.700 0.001 0.000 2.419 91 S HA -0.175 4.298 4.470 0.005 0.000 0.235 91 S C 1.821 176.445 174.600 0.041 0.000 1.019 91 S CA 1.332 59.545 58.200 0.022 0.000 0.982 91 S CB -0.278 62.938 63.200 0.026 0.000 0.789 91 S HN 0.381 nan 8.310 nan 0.000 0.490 92 L N 0.764 122.013 121.223 0.044 0.000 2.249 92 L HA 0.100 4.443 4.340 0.005 0.000 0.207 92 L C 1.843 178.810 176.870 0.162 0.000 1.090 92 L CA 0.735 55.631 54.840 0.094 0.000 0.802 92 L CB -0.030 42.074 42.059 0.075 0.000 0.947 92 L HN 0.107 nan 8.230 nan 0.000 0.453 93 V N -0.008 119.945 119.914 0.064 0.000 2.591 93 V HA -0.187 3.936 4.120 0.005 0.000 0.249 93 V C 2.436 178.615 176.094 0.142 0.000 1.053 93 V CA 1.413 63.759 62.300 0.077 0.000 1.068 93 V CB -0.273 31.494 31.823 -0.094 0.000 0.689 93 V HN 0.399 nan 8.190 nan 0.000 0.462 94 K N 0.441 120.886 120.400 0.075 0.000 2.052 94 K HA -0.245 4.078 4.320 0.005 0.000 0.215 94 K C -0.233 176.404 176.600 0.062 0.000 1.053 94 K CA 2.523 58.843 56.287 0.055 0.000 0.934 94 K CB -1.167 31.352 32.500 0.032 0.000 0.717 94 K HN 0.405 nan 8.250 nan 0.000 0.450 95 P HA -0.162 nan 4.420 nan 0.000 0.214 95 P C 0.706 177.982 177.300 -0.040 0.000 1.163 95 P CA 1.436 64.516 63.100 -0.034 0.000 0.883 95 P CB -0.118 31.512 31.700 -0.117 0.000 0.788 96 Y N -0.810 119.486 120.300 -0.007 0.000 2.298 96 Y HA -0.195 4.359 4.550 0.005 0.000 0.287 96 Y C 2.303 178.204 175.900 0.000 0.000 1.164 96 Y CA 0.877 58.976 58.100 -0.003 0.000 1.229 96 Y CB -1.184 37.273 38.460 -0.006 0.000 0.977 96 Y HN -0.088 nan 8.280 nan 0.000 0.538 97 L N -0.674 120.632 121.223 0.139 0.000 1.993 97 L HA -0.193 4.151 4.340 0.005 0.000 0.206 97 L C 2.537 179.436 176.870 0.048 0.000 1.074 97 L CA 1.257 56.147 54.840 0.084 0.000 0.746 97 L CB -0.617 41.480 42.059 0.065 0.000 0.896 97 L HN 0.092 nan 8.230 nan 0.000 0.435 98 R N -0.095 120.419 120.500 0.025 0.000 2.115 98 R HA -0.240 4.103 4.340 0.005 0.000 0.239 98 R C 2.542 178.841 176.300 -0.001 0.000 1.133 98 R CA 1.950 58.052 56.100 0.003 0.000 0.935 98 R CB -0.895 29.398 30.300 -0.012 0.000 0.853 98 R HN 0.350 nan 8.270 nan 0.000 0.433 99 S N 1.047 116.738 115.700 -0.015 0.000 2.389 99 S HA -0.230 4.243 4.470 0.005 0.000 0.229 99 S C 1.967 176.571 174.600 0.007 0.000 1.048 99 S CA 1.856 60.044 58.200 -0.020 0.000 1.117 99 S CB -0.435 62.735 63.200 -0.050 0.000 1.020 99 S HN 0.304 nan 8.310 nan 0.000 0.430 100 L N 2.231 123.473 121.223 0.033 0.000 1.990 100 L HA -0.039 4.304 4.340 0.005 0.000 0.213 100 L C 2.625 179.514 176.870 0.031 0.000 1.072 100 L CA 2.600 57.465 54.840 0.042 0.000 0.755 100 L CB -1.521 40.577 42.059 0.065 0.000 0.889 100 L HN 0.420 nan 8.230 nan 0.000 0.432 101 A N -0.936 121.902 122.820 0.030 0.000 1.958 101 A HA -0.282 4.041 4.320 0.005 0.000 0.221 101 A C 2.158 179.748 177.584 0.010 0.000 1.178 101 A CA 2.253 54.302 52.037 0.022 0.000 0.642 101 A CB -0.694 18.314 19.000 0.014 0.000 0.816 101 A HN 0.711 nan 8.150 nan 0.000 0.453 102 E N -1.287 118.916 120.200 0.004 0.000 2.385 102 E HA -0.054 4.299 4.350 0.005 0.000 0.194 102 E C 1.903 178.502 176.600 -0.001 0.000 1.013 102 E CA 0.590 56.988 56.400 -0.002 0.000 0.866 102 E CB 0.032 29.727 29.700 -0.009 0.000 0.832 102 E HN 0.846 nan 8.360 nan 0.000 0.500 103 E N 0.856 121.058 120.200 0.003 0.000 2.107 103 E HA -0.112 4.242 4.350 0.005 0.000 0.191 103 E C 1.628 178.230 176.600 0.003 0.000 0.982 103 E CA 0.723 57.124 56.400 0.002 0.000 0.809 103 E CB 0.251 29.955 29.700 0.006 0.000 0.756 103 E HN 0.216 nan 8.360 nan 0.000 0.459 104 L N 0.014 121.242 121.223 0.008 0.000 2.638 104 L HA 0.123 4.467 4.340 0.005 0.000 0.232 104 L C 0.263 177.139 176.870 0.011 0.000 1.099 104 L CA 0.037 54.882 54.840 0.009 0.000 0.883 104 L CB 0.399 42.469 42.059 0.017 0.000 1.136 104 L HN 0.091 nan 8.230 nan 0.000 0.492 105 D N 1.807 122.212 120.400 0.009 0.000 2.689 105 D HA -0.188 4.455 4.640 0.005 0.000 0.237 105 D C -0.233 176.074 176.300 0.012 0.000 1.148 105 D CA 0.795 54.798 54.000 0.006 0.000 0.656 105 D CB -0.255 40.546 40.800 0.002 0.000 1.050 105 D HN 0.311 nan 8.370 nan 0.000 0.426 106 E N -0.645 119.568 120.200 0.021 0.000 2.383 106 E HA 0.411 4.764 4.350 0.005 0.000 0.275 106 E C -0.293 176.328 176.600 0.034 0.000 0.918 106 E CA -0.818 55.603 56.400 0.035 0.000 0.764 106 E CB 1.484 31.220 29.700 0.061 0.000 1.252 106 E HN 0.033 nan 8.360 nan 0.000 0.449 107 S N 0.546 116.264 115.700 0.030 0.000 2.562 107 S HA 0.279 4.753 4.470 0.005 0.000 0.281 107 S C 0.104 174.761 174.600 0.094 0.000 1.333 107 S CA -0.552 57.655 58.200 0.011 0.000 1.052 107 S CB 0.701 63.859 63.200 -0.069 0.000 0.884 107 S HN 0.388 nan 8.310 nan 0.000 0.506 108 V N 1.502 121.473 119.914 0.096 0.000 2.789 108 V HA 0.913 5.036 4.120 0.005 0.000 0.311 108 V C -0.503 175.708 176.094 0.196 0.000 1.073 108 V CA -0.597 61.791 62.300 0.148 0.000 0.921 108 V CB 2.070 33.954 31.823 0.101 0.000 1.009 108 V HN 0.934 nan 8.190 nan 0.000 0.426 109 S N 5.844 121.677 115.700 0.220 0.000 2.526 109 S HA 0.829 5.302 4.470 0.005 0.000 0.293 109 S C -1.055 173.613 174.600 0.114 0.000 1.092 109 S CA -0.750 57.577 58.200 0.210 0.000 0.980 109 S CB 1.662 64.997 63.200 0.226 0.000 1.048 109 S HN 1.625 nan 8.310 nan 0.000 0.483 110 L N 2.804 124.084 121.223 0.095 0.000 2.305 110 L HA 0.901 5.244 4.340 0.005 0.000 0.284 110 L C -0.313 176.618 176.870 0.103 0.000 1.013 110 L CA -0.124 54.763 54.840 0.078 0.000 0.819 110 L CB 0.940 43.017 42.059 0.030 0.000 1.227 110 L HN 1.119 nan 8.230 nan 0.000 0.417 111 A N 3.193 126.095 122.820 0.136 0.000 2.479 111 A HA 0.929 5.252 4.320 0.005 0.000 0.296 111 A C -0.857 176.859 177.584 0.220 0.000 1.121 111 A CA -0.051 52.075 52.037 0.148 0.000 0.743 111 A CB 1.764 20.791 19.000 0.045 0.000 1.323 111 A HN 0.848 nan 8.150 nan 0.000 0.415 112 S N -0.203 115.611 115.700 0.189 0.000 2.634 112 S HA 0.726 5.199 4.470 0.005 0.000 0.296 112 S C -1.001 173.625 174.600 0.045 0.000 1.104 112 S CA -0.601 57.645 58.200 0.076 0.000 0.920 112 S CB 1.281 64.492 63.200 0.017 0.000 1.111 112 S HN 1.379 nan 8.310 nan 0.000 0.493 113 L N 1.653 122.866 121.223 -0.017 0.000 2.326 113 L HA 0.747 5.090 4.340 0.005 0.000 0.278 113 L C 0.004 176.855 176.870 -0.031 0.000 1.092 113 L CA -0.059 54.769 54.840 -0.020 0.000 0.810 113 L CB 1.030 43.066 42.059 -0.038 0.000 1.153 113 L HN 1.012 nan 8.230 nan 0.000 0.439 114 A N 4.078 126.886 122.820 -0.020 0.000 3.159 114 A HA 0.666 4.989 4.320 0.005 0.000 0.330 114 A C 0.596 178.154 177.584 -0.043 0.000 1.032 114 A CA 0.210 52.221 52.037 -0.043 0.000 0.841 114 A CB -0.393 18.585 19.000 -0.036 0.000 1.093 114 A HN 1.429 nan 8.150 nan 0.000 0.478 115 G N 1.844 110.611 108.800 -0.055 0.000 2.652 115 G HA2 -0.336 3.627 3.960 0.005 0.000 0.278 115 G HA3 -0.336 3.627 3.960 0.005 0.000 0.278 115 G C 0.757 175.633 174.900 -0.040 0.000 1.263 115 G CA 0.728 45.795 45.100 -0.054 0.000 0.966 115 G HN 0.996 nan 8.290 nan 0.000 0.544 116 D N 1.460 121.843 120.400 -0.028 0.000 2.360 116 D HA 0.134 4.777 4.640 0.005 0.000 0.210 116 D C 0.709 176.989 176.300 -0.032 0.000 1.047 116 D CA 0.698 54.682 54.000 -0.027 0.000 0.854 116 D CB 0.300 41.090 40.800 -0.016 0.000 0.936 116 D HN 0.601 nan 8.370 nan 0.000 0.514 117 K N 1.157 121.543 120.400 -0.023 0.000 2.259 117 K HA 0.492 4.815 4.320 0.005 0.000 0.252 117 K C 0.275 176.868 176.600 -0.011 0.000 0.936 117 K CA -0.910 55.363 56.287 -0.024 0.000 0.810 117 K CB 2.852 35.351 32.500 -0.001 0.000 1.143 117 K HN 0.064 nan 8.250 nan 0.000 0.427 118 I N -1.103 119.448 120.570 -0.031 0.000 2.834 118 I HA 0.418 4.591 4.170 0.005 0.000 0.305 118 I C -0.932 175.220 176.117 0.059 0.000 1.008 118 I CA -0.644 60.654 61.300 -0.002 0.000 1.273 118 I CB 0.661 38.631 38.000 -0.050 0.000 1.432 118 I HN 0.604 nan 8.210 nan 0.000 0.557 119 Y N 3.663 123.940 120.300 -0.039 0.000 2.346 119 Y HA 0.538 5.091 4.550 0.005 0.000 0.332 119 Y C -1.029 174.873 175.900 0.003 0.000 0.985 119 Y CA -0.921 57.168 58.100 -0.019 0.000 1.112 119 Y CB 1.652 40.108 38.460 -0.006 0.000 1.170 119 Y HN 0.455 nan 8.280 nan 0.000 0.447 120 V N 8.692 128.326 119.914 -0.467 0.000 2.397 120 V HA 0.004 4.127 4.120 0.005 0.000 0.262 120 V C 0.899 176.851 176.094 -0.236 0.000 1.047 120 V CA 0.453 62.594 62.300 -0.265 0.000 1.003 120 V CB 0.378 32.068 31.823 -0.222 0.000 1.037 120 V HN 0.943 nan 8.190 nan 0.000 0.480 121 L N 2.635 123.894 121.223 0.060 0.000 2.209 121 L HA 0.264 4.607 4.340 0.005 0.000 0.207 121 L C 0.726 177.651 176.870 0.091 0.000 1.094 121 L CA 0.942 55.882 54.840 0.168 0.000 0.790 121 L CB 0.068 42.259 42.059 0.220 0.000 0.932 121 L HN 0.619 nan 8.230 nan 0.000 0.447 122 D N -1.292 119.151 120.400 0.072 0.000 2.639 122 D HA 0.422 5.065 4.640 0.005 0.000 0.271 122 D C -1.364 174.997 176.300 0.102 0.000 1.254 122 D CA -0.572 53.469 54.000 0.069 0.000 0.810 122 D CB 1.972 42.801 40.800 0.048 0.000 1.351 122 D HN -0.164 nan 8.370 nan 0.000 0.427 123 R N 1.615 122.165 120.500 0.084 0.000 2.725 123 R HA 0.429 4.772 4.340 0.005 0.000 0.254 123 R C -2.158 174.145 176.300 0.004 0.000 1.076 123 R CA -0.505 55.652 56.100 0.094 0.000 0.940 123 R CB 0.456 30.861 30.300 0.176 0.000 1.260 123 R HN 0.366 nan 8.270 nan 0.000 0.466 124 I N 3.155 123.717 120.570 -0.014 0.000 2.436 124 I HA 0.356 4.529 4.170 0.005 0.000 0.289 124 I C -0.134 175.922 176.117 -0.101 0.000 1.010 124 I CA -0.747 60.525 61.300 -0.045 0.000 1.098 124 I CB 2.094 40.087 38.000 -0.012 0.000 1.266 124 I HN 0.312 nan 8.210 nan 0.000 0.434 125 V N 4.986 124.822 119.914 -0.129 0.000 2.509 125 V HA 0.415 4.538 4.120 0.005 0.000 0.284 125 V C 0.365 176.404 176.094 -0.091 0.000 1.047 125 V CA -0.748 61.455 62.300 -0.163 0.000 0.952 125 V CB 1.649 33.361 31.823 -0.186 0.000 0.988 125 V HN 0.898 nan 8.190 nan 0.000 0.469 126 S N 3.556 119.209 115.700 -0.077 0.000 2.572 126 S HA 0.141 4.614 4.470 0.005 0.000 0.279 126 S C 0.832 175.409 174.600 -0.039 0.000 1.341 126 S CA -0.479 57.696 58.200 -0.041 0.000 1.043 126 S CB 0.756 63.943 63.200 -0.023 0.000 0.887 126 S HN 0.723 nan 8.310 nan 0.000 0.516 127 E N 1.647 121.831 120.200 -0.027 0.000 2.268 127 E HA -0.071 4.282 4.350 0.005 0.000 0.195 127 E C 0.589 177.177 176.600 -0.020 0.000 0.995 127 E CA 0.496 56.882 56.400 -0.024 0.000 0.836 127 E CB -0.130 29.559 29.700 -0.018 0.000 0.763 127 E HN 0.637 nan 8.360 nan 0.000 0.491 128 R N 1.028 121.518 120.500 -0.016 0.000 2.873 128 R HA -0.026 4.318 4.340 0.005 0.000 0.267 128 R C 1.465 177.758 176.300 -0.012 0.000 1.009 128 R CA 0.191 56.285 56.100 -0.010 0.000 1.152 128 R CB 0.328 30.625 30.300 -0.004 0.000 1.047 128 R HN 0.112 nan 8.270 nan 0.000 0.470 129 E N 0.394 120.589 120.200 -0.007 0.000 2.028 129 E HA -0.128 4.225 4.350 0.005 0.000 0.190 129 E C 0.182 176.778 176.600 -0.006 0.000 0.984 129 E CA 0.796 57.191 56.400 -0.007 0.000 0.800 129 E CB 0.048 29.745 29.700 -0.005 0.000 0.758 129 E HN 0.149 nan 8.360 nan 0.000 0.448 130 L N 2.355 123.576 121.223 -0.002 0.000 2.334 130 L HA 0.176 4.520 4.340 0.005 0.000 0.286 130 L C -0.231 176.640 176.870 0.001 0.000 1.108 130 L CA 0.186 55.027 54.840 0.001 0.000 0.875 130 L CB -0.162 41.901 42.059 0.006 0.000 1.246 130 L HN -0.028 nan 8.230 nan 0.000 0.439 131 R N 3.408 123.905 120.500 -0.005 0.000 2.892 131 R HA 0.872 5.215 4.340 0.005 0.000 0.265 131 R C -1.576 174.718 176.300 -0.009 0.000 1.025 131 R CA -1.059 55.034 56.100 -0.012 0.000 0.982 131 R CB 1.438 31.720 30.300 -0.030 0.000 1.185 131 R HN 0.194 nan 8.270 nan 0.000 0.484 132 V N 1.604 121.511 119.914 -0.011 0.000 2.417 132 V HA 0.467 4.590 4.120 0.005 0.000 0.291 132 V C -0.577 175.461 176.094 -0.093 0.000 1.024 132 V CA -0.794 61.512 62.300 0.009 0.000 0.861 132 V CB 1.559 33.438 31.823 0.093 0.000 0.985 132 V HN 0.549 nan 8.190 nan 0.000 0.436 133 V N 6.188 126.057 119.914 -0.076 0.000 2.531 133 V HA 0.692 4.815 4.120 0.005 0.000 0.301 133 V C -0.656 175.390 176.094 -0.079 0.000 1.034 133 V CA -0.501 61.678 62.300 -0.200 0.000 0.865 133 V CB 1.432 33.187 31.823 -0.113 0.000 0.995 133 V HN 0.833 nan 8.190 nan 0.000 0.424 134 F N 3.997 123.945 119.950 -0.005 0.000 2.626 134 F HA 0.993 5.523 4.527 0.005 0.000 0.311 134 F C -3.015 172.775 175.800 -0.015 0.000 1.088 134 F CA -2.761 55.235 58.000 -0.007 0.000 0.949 134 F CB 1.407 40.409 39.000 0.004 0.000 1.322 134 F HN 0.274 nan 8.300 nan 0.000 0.461 135 P HA 0.466 nan 4.420 nan 0.000 0.290 135 P C -0.356 177.025 177.300 0.136 0.000 1.275 135 P CA -0.519 62.651 63.100 0.116 0.000 0.841 135 P CB 1.466 33.206 31.700 0.067 0.000 1.042 136 I N 0.869 121.483 120.570 0.073 0.000 2.948 136 I HA 0.121 4.294 4.170 0.005 0.000 0.290 136 I C 1.611 177.687 176.117 -0.069 0.000 1.226 136 I CA 1.168 62.477 61.300 0.016 0.000 1.413 136 I CB -0.509 37.506 38.000 0.025 0.000 1.352 136 I HN 0.797 nan 8.210 nan 0.000 0.597 137 G N 5.032 113.669 108.800 -0.273 0.000 2.157 137 G HA2 -0.263 3.701 3.960 0.005 0.000 0.248 137 G HA3 -0.263 3.701 3.960 0.005 0.000 0.248 137 G C 0.049 174.718 174.900 -0.385 0.000 0.979 137 G CA -0.156 44.702 45.100 -0.403 0.000 0.650 137 G HN 0.585 nan 8.290 nan 0.000 0.529 138 I N 0.489 120.864 120.570 -0.324 0.000 2.612 138 I HA 0.424 4.597 4.170 0.005 0.000 0.295 138 I C 0.332 176.329 176.117 -0.200 0.000 1.011 138 I CA -0.765 60.434 61.300 -0.169 0.000 1.326 138 I CB 0.689 38.642 38.000 -0.079 0.000 1.427 138 I HN 0.233 nan 8.210 nan 0.000 0.537 139 N N 4.464 123.123 118.700 -0.069 0.000 2.477 139 N HA 0.696 5.439 4.740 0.005 0.000 0.284 139 N C -1.470 173.999 175.510 -0.069 0.000 1.182 139 N CA -0.485 52.545 53.050 -0.034 0.000 0.949 139 N CB 2.303 40.813 38.487 0.039 0.000 1.204 139 N HN 0.336 nan 8.380 nan 0.000 0.526 140 V N 1.081 120.936 119.914 -0.098 0.000 2.871 140 V HA 0.319 4.442 4.120 0.005 0.000 0.283 140 V C -2.849 173.138 176.094 -0.177 0.000 1.422 140 V CA -1.570 60.627 62.300 -0.172 0.000 0.943 140 V CB 1.867 33.478 31.823 -0.352 0.000 1.125 140 V HN 0.468 nan 8.190 nan 0.000 0.440 141 P HA 0.122 nan 4.420 nan 0.000 0.259 141 P C 0.753 177.972 177.300 -0.136 0.000 1.163 141 P CA 1.150 64.186 63.100 -0.107 0.000 0.760 141 P CB 0.908 32.559 31.700 -0.082 0.000 0.762 142 A N 4.939 127.700 122.820 -0.098 0.000 1.972 142 A HA -0.126 4.197 4.320 0.005 0.000 0.219 142 A C 2.064 179.591 177.584 -0.094 0.000 1.169 142 A CA 1.782 53.760 52.037 -0.097 0.000 0.635 142 A CB -1.233 17.725 19.000 -0.070 0.000 0.810 142 A HN 0.538 nan 8.150 nan 0.000 0.446 143 A N -0.889 121.884 122.820 -0.078 0.000 2.172 143 A HA 0.309 4.633 4.320 0.005 0.000 0.216 143 A C 1.996 179.538 177.584 -0.070 0.000 1.154 143 A CA 1.614 53.612 52.037 -0.064 0.000 0.701 143 A CB -0.447 18.525 19.000 -0.046 0.000 0.789 143 A HN 1.039 nan 8.150 nan 0.000 0.465 144 A N -1.740 121.021 122.820 -0.099 0.000 2.382 144 A HA 0.415 4.738 4.320 0.005 0.000 0.228 144 A C 0.865 178.377 177.584 -0.121 0.000 1.217 144 A CA 0.608 52.588 52.037 -0.094 0.000 0.923 144 A CB 0.222 19.168 19.000 -0.091 0.000 0.979 144 A HN 0.270 nan 8.150 nan 0.000 0.515 145 T N -0.897 113.564 114.554 -0.156 0.000 2.918 145 T HA 0.544 4.897 4.350 0.005 0.000 0.286 145 T C 1.413 176.046 174.700 -0.112 0.000 1.026 145 T CA 0.046 62.052 62.100 -0.156 0.000 1.031 145 T CB 1.774 70.514 68.868 -0.213 0.000 1.046 145 T HN 0.267 nan 8.240 nan 0.000 0.479 146 A N 1.544 124.300 122.820 -0.107 0.000 1.902 146 A HA 0.111 4.434 4.320 0.005 0.000 0.217 146 A C 2.465 180.016 177.584 -0.054 0.000 1.181 146 A CA 1.836 53.824 52.037 -0.082 0.000 0.623 146 A CB -1.194 17.752 19.000 -0.091 0.000 0.818 146 A HN 0.942 nan 8.150 nan 0.000 0.443 147 A N -0.374 122.412 122.820 -0.056 0.000 1.865 147 A HA 0.044 4.367 4.320 0.005 0.000 0.217 147 A C 2.479 180.033 177.584 -0.049 0.000 1.191 147 A CA 2.172 54.187 52.037 -0.038 0.000 0.623 147 A CB -1.566 17.407 19.000 -0.044 0.000 0.826 147 A HN 0.818 nan 8.150 nan 0.000 0.444 148 G N -0.469 108.285 108.800 -0.076 0.000 2.440 148 G HA2 -0.269 3.694 3.960 0.005 0.000 0.218 148 G HA3 -0.269 3.694 3.960 0.005 0.000 0.218 148 G C 1.688 176.547 174.900 -0.068 0.000 1.154 148 G CA 1.242 46.297 45.100 -0.076 0.000 0.767 148 G HN 0.606 nan 8.290 nan 0.000 0.552 149 K N -0.286 120.074 120.400 -0.065 0.000 2.025 149 K HA 0.038 4.362 4.320 0.005 0.000 0.207 149 K C 2.513 179.079 176.600 -0.057 0.000 1.049 149 K CA 0.881 57.133 56.287 -0.058 0.000 0.933 149 K CB -0.493 31.977 32.500 -0.051 0.000 0.714 149 K HN 0.159 nan 8.250 nan 0.000 0.438 150 V N 1.887 121.772 119.914 -0.048 0.000 2.332 150 V HA -0.242 3.881 4.120 0.005 0.000 0.248 150 V C 2.070 178.114 176.094 -0.083 0.000 1.055 150 V CA 1.634 63.906 62.300 -0.047 0.000 1.038 150 V CB -0.221 31.592 31.823 -0.017 0.000 0.651 150 V HN 0.279 nan 8.190 nan 0.000 0.450 151 L N -1.511 119.665 121.223 -0.079 0.000 2.044 151 L HA -0.128 4.215 4.340 0.005 0.000 0.205 151 L C 2.391 179.177 176.870 -0.139 0.000 1.075 151 L CA 0.876 55.649 54.840 -0.112 0.000 0.747 151 L CB -0.632 41.387 42.059 -0.066 0.000 0.903 151 L HN 0.280 nan 8.230 nan 0.000 0.435 152 L N 0.296 121.459 121.223 -0.100 0.000 2.081 152 L HA -0.214 4.129 4.340 0.005 0.000 0.212 152 L C 2.781 179.589 176.870 -0.104 0.000 1.080 152 L CA 2.028 56.813 54.840 -0.091 0.000 0.754 152 L CB -1.367 40.651 42.059 -0.069 0.000 0.893 152 L HN 0.203 nan 8.230 nan 0.000 0.433 153 A N -0.734 122.021 122.820 -0.108 0.000 1.865 153 A HA -0.180 4.144 4.320 0.005 0.000 0.217 153 A C 2.410 179.903 177.584 -0.151 0.000 1.191 153 A CA 1.915 53.889 52.037 -0.106 0.000 0.623 153 A CB -0.944 18.002 19.000 -0.090 0.000 0.826 153 A HN 0.403 nan 8.150 nan 0.000 0.444 154 A N -1.340 121.333 122.820 -0.246 0.000 2.125 154 A HA 0.220 4.543 4.320 0.005 0.000 0.219 154 A C 0.897 178.288 177.584 -0.323 0.000 1.156 154 A CA 0.393 52.191 52.037 -0.399 0.000 0.671 154 A CB -0.562 17.931 19.000 -0.845 0.000 0.794 154 A HN 0.401 nan 8.150 nan 0.000 0.459 155 L N 0.685 121.782 121.223 -0.209 0.000 2.490 155 L HA 0.206 4.549 4.340 0.005 0.000 0.274 155 L C -2.163 174.663 176.870 -0.074 0.000 1.201 155 L CA -1.678 53.092 54.840 -0.116 0.000 0.869 155 L CB 0.030 42.037 42.059 -0.085 0.000 1.123 155 L HN 0.024 nan 8.230 nan 0.000 0.484 156 P HA 0.024 nan 4.420 nan 0.000 0.265 156 P C -0.033 177.253 177.300 -0.024 0.000 1.193 156 P CA 0.092 63.180 63.100 -0.020 0.000 0.765 156 P CB 0.470 32.169 31.700 -0.001 0.000 0.823 157 D N 1.704 122.091 120.400 -0.021 0.000 2.265 157 D HA -0.165 4.478 4.640 0.005 0.000 0.208 157 D C 2.134 178.426 176.300 -0.014 0.000 0.977 157 D CA 1.776 55.764 54.000 -0.020 0.000 0.871 157 D CB 0.099 40.889 40.800 -0.016 0.000 0.925 157 D HN 0.547 nan 8.370 nan 0.000 0.485 158 E N -0.080 120.115 120.200 -0.009 0.000 2.015 158 E HA -0.174 4.180 4.350 0.005 0.000 0.191 158 E C 2.157 178.754 176.600 -0.006 0.000 0.991 158 E CA 1.735 58.132 56.400 -0.004 0.000 0.802 158 E CB -1.405 28.295 29.700 0.001 0.000 0.759 158 E HN 0.289 nan 8.360 nan 0.000 0.447 159 T N 0.981 115.529 114.554 -0.010 0.000 2.788 159 T HA -0.116 4.237 4.350 0.005 0.000 0.268 159 T C 2.028 176.715 174.700 -0.023 0.000 1.044 159 T CA 1.235 63.326 62.100 -0.016 0.000 1.139 159 T CB -0.418 68.437 68.868 -0.020 0.000 0.867 159 T HN 0.264 nan 8.240 nan 0.000 0.454 160 L N 1.639 122.846 121.223 -0.027 0.000 2.034 160 L HA -0.190 4.153 4.340 0.005 0.000 0.217 160 L C 2.116 178.972 176.870 -0.023 0.000 1.077 160 L CA 1.862 56.683 54.840 -0.031 0.000 0.769 160 L CB -0.910 41.129 42.059 -0.033 0.000 0.890 160 L HN 0.149 nan 8.230 nan 0.000 0.435 161 Q N -0.524 119.267 119.800 -0.015 0.000 2.541 161 Q HA -0.015 4.328 4.340 0.005 0.000 0.215 161 Q C 1.984 177.983 176.000 -0.003 0.000 0.977 161 Q CA 0.963 56.761 55.803 -0.008 0.000 0.934 161 Q CB -0.495 28.241 28.738 -0.003 0.000 0.988 161 Q HN 0.729 nan 8.270 nan 0.000 0.521 162 A N 0.643 123.458 122.820 -0.007 0.000 1.850 162 A HA 0.132 4.455 4.320 0.005 0.000 0.212 162 A C 2.281 179.858 177.584 -0.011 0.000 1.208 162 A CA 1.201 53.236 52.037 -0.003 0.000 0.609 162 A CB -0.632 18.357 19.000 -0.017 0.000 0.860 162 A HN 0.333 nan 8.150 nan 0.000 0.448 163 A N -0.025 122.781 122.820 -0.024 0.000 1.908 163 A HA 0.012 4.335 4.320 0.005 0.000 0.218 163 A C 1.480 179.053 177.584 -0.019 0.000 1.181 163 A CA 1.146 53.167 52.037 -0.026 0.000 0.627 163 A CB -0.715 18.263 19.000 -0.037 0.000 0.818 163 A HN 0.436 nan 8.150 nan 0.000 0.445 164 L N 1.361 122.573 121.223 -0.018 0.000 2.803 164 L HA 0.137 4.480 4.340 0.005 0.000 0.241 164 L C 0.960 177.826 176.870 -0.006 0.000 1.404 164 L CA -0.439 54.392 54.840 -0.014 0.000 1.211 164 L CB -0.962 41.087 42.059 -0.017 0.000 1.585 164 L HN 0.363 nan 8.230 nan 0.000 0.430 165 G N 0.342 109.141 108.800 -0.002 0.000 2.404 165 G HA2 0.320 4.283 3.960 0.005 0.000 0.289 165 G HA3 0.320 4.283 3.960 0.005 0.000 0.289 165 G C 0.954 175.856 174.900 0.004 0.000 1.074 165 G CA 0.668 45.772 45.100 0.006 0.000 1.210 165 G HN 0.664 nan 8.290 nan 0.000 0.434 166 E N 0.263 120.466 120.200 0.004 0.000 4.429 166 E HA -0.344 4.009 4.350 0.005 0.000 0.185 166 E C 0.755 177.355 176.600 -0.000 0.000 1.272 166 E CA 2.071 58.472 56.400 0.002 0.000 2.340 166 E CB -1.525 28.178 29.700 0.004 0.000 1.837 166 E HN 1.554 nan 8.360 nan 0.000 0.389 167 Q N 0.193 119.992 119.800 -0.001 0.000 2.378 167 Q HA 0.607 4.950 4.340 0.005 0.000 0.262 167 Q C -1.249 174.748 176.000 -0.004 0.000 0.978 167 Q CA -0.288 55.513 55.803 -0.002 0.000 0.918 167 Q CB 1.475 30.212 28.738 -0.001 0.000 1.415 167 Q HN 0.724 nan 8.270 nan 0.000 0.409 168 L N 3.556 124.775 121.223 -0.006 0.000 2.439 168 L HA 0.503 4.846 4.340 0.005 0.000 0.261 168 L C -1.855 175.011 176.870 -0.006 0.000 1.153 168 L CA -1.691 53.144 54.840 -0.009 0.000 0.808 168 L CB 0.156 42.207 42.059 -0.013 0.000 1.126 168 L HN 0.537 nan 8.230 nan 0.000 0.460 169 P HA 0.186 nan 4.420 nan 0.000 0.274 169 P C -1.339 175.959 177.300 -0.002 0.000 1.246 169 P CA -0.365 62.734 63.100 -0.003 0.000 0.795 169 P CB 0.785 32.483 31.700 -0.003 0.000 1.006 170 V N -0.733 119.183 119.914 0.003 0.000 2.447 170 V HA 0.325 4.448 4.120 0.005 0.000 0.292 170 V C 0.528 176.630 176.094 0.013 0.000 1.021 170 V CA -0.349 61.954 62.300 0.005 0.000 0.850 170 V CB 1.037 32.862 31.823 0.003 0.000 1.005 170 V HN 0.408 nan 8.190 nan 0.000 0.426 171 L N 2.956 124.193 121.223 0.023 0.000 2.298 171 L HA 0.221 4.565 4.340 0.005 0.000 0.209 171 L C 1.438 178.322 176.870 0.024 0.000 1.084 171 L CA 1.459 56.323 54.840 0.039 0.000 0.816 171 L CB 0.261 42.375 42.059 0.091 0.000 0.967 171 L HN 0.999 nan 8.230 nan 0.000 0.460 172 T N -5.114 109.451 114.554 0.017 0.000 2.669 172 T HA 0.178 4.531 4.350 0.005 0.000 0.283 172 T C 0.732 175.433 174.700 0.003 0.000 1.019 172 T CA 0.101 62.205 62.100 0.006 0.000 1.039 172 T CB 1.374 70.243 68.868 0.002 0.000 1.374 172 T HN -0.010 nan 8.240 nan 0.000 0.523 173 S N -0.774 114.925 115.700 -0.001 0.000 2.650 173 S HA 0.163 4.636 4.470 0.005 0.000 0.219 173 S C 0.663 175.262 174.600 -0.002 0.000 0.960 173 S CA 0.131 58.330 58.200 -0.001 0.000 0.925 173 S CB -0.989 62.210 63.200 -0.002 0.000 0.775 173 S HN 0.729 nan 8.310 nan 0.000 0.525 174 N N -0.004 118.695 118.700 -0.002 0.000 2.239 174 N HA 0.097 4.840 4.740 0.005 0.000 0.208 174 N C -0.760 174.747 175.510 -0.005 0.000 1.200 174 N CA -0.072 52.976 53.050 -0.004 0.000 0.895 174 N CB 0.518 39.002 38.487 -0.006 0.000 1.085 174 N HN 0.114 nan 8.380 nan 0.000 0.500 175 T N 2.577 117.131 114.554 -0.001 0.000 2.800 175 T HA -0.043 4.311 4.350 0.005 0.000 0.283 175 T C 0.379 175.074 174.700 -0.008 0.000 0.999 175 T CA 0.199 62.297 62.100 -0.003 0.000 1.176 175 T CB 0.098 68.968 68.868 0.002 0.000 0.973 175 T HN -0.007 nan 8.240 nan 0.000 0.519 176 L N 3.043 124.258 121.223 -0.014 0.000 2.483 176 L HA 0.408 4.751 4.340 0.005 0.000 0.277 176 L C 1.246 178.109 176.870 -0.012 0.000 1.248 176 L CA 0.708 55.539 54.840 -0.014 0.000 0.825 176 L CB -0.059 41.989 42.059 -0.018 0.000 1.096 176 L HN 0.786 nan 8.230 nan 0.000 0.512 177 G N -0.813 107.981 108.800 -0.011 0.000 2.441 177 G HA2 0.519 4.482 3.960 0.005 0.000 0.334 177 G HA3 0.519 4.482 3.960 0.005 0.000 0.334 177 G C 0.798 175.691 174.900 -0.011 0.000 1.161 177 G CA -0.075 45.019 45.100 -0.010 0.000 0.935 177 G HN 0.740 nan 8.290 nan 0.000 0.488 178 R N 0.380 120.873 120.500 -0.011 0.000 2.165 178 R HA -0.186 4.157 4.340 0.005 0.000 0.254 178 R C 2.231 178.524 176.300 -0.011 0.000 1.153 178 R CA 2.375 58.468 56.100 -0.012 0.000 0.971 178 R CB -1.119 29.175 30.300 -0.009 0.000 0.878 178 R HN 0.506 nan 8.270 nan 0.000 0.449 179 K N -0.374 120.021 120.400 -0.009 0.000 1.965 179 K HA 0.083 4.406 4.320 0.005 0.000 0.214 179 K C 2.501 179.095 176.600 -0.009 0.000 1.046 179 K CA 1.762 58.044 56.287 -0.008 0.000 0.944 179 K CB -1.016 31.481 32.500 -0.006 0.000 0.726 179 K HN 0.470 nan 8.250 nan 0.000 0.441 180 A N 1.386 124.201 122.820 -0.009 0.000 1.978 180 A HA -0.181 4.142 4.320 0.005 0.000 0.220 180 A C 2.208 179.784 177.584 -0.012 0.000 1.170 180 A CA 1.535 53.567 52.037 -0.009 0.000 0.636 180 A CB -0.585 18.410 19.000 -0.008 0.000 0.810 180 A HN 0.317 nan 8.150 nan 0.000 0.448 181 L N -0.048 121.166 121.223 -0.015 0.000 1.961 181 L HA -0.133 4.211 4.340 0.005 0.000 0.210 181 L C 2.474 179.332 176.870 -0.020 0.000 1.072 181 L CA 2.232 57.060 54.840 -0.020 0.000 0.749 181 L CB -0.806 41.239 42.059 -0.022 0.000 0.889 181 L HN 0.170 nan 8.230 nan 0.000 0.432 182 V N 0.279 120.182 119.914 -0.019 0.000 2.287 182 V HA -0.324 3.799 4.120 0.005 0.000 0.248 182 V C 2.729 178.813 176.094 -0.016 0.000 1.053 182 V CA 2.002 64.291 62.300 -0.019 0.000 1.027 182 V CB -0.901 30.913 31.823 -0.016 0.000 0.646 182 V HN 0.451 nan 8.190 nan 0.000 0.447 183 K N 0.036 120.428 120.400 -0.013 0.000 2.059 183 K HA -0.309 4.014 4.320 0.005 0.000 0.212 183 K C 2.171 178.764 176.600 -0.010 0.000 1.050 183 K CA 2.246 58.527 56.287 -0.010 0.000 0.927 183 K CB -0.500 31.996 32.500 -0.007 0.000 0.714 183 K HN 0.644 nan 8.250 nan 0.000 0.447 184 Q N 0.747 120.540 119.800 -0.012 0.000 2.172 184 Q HA -0.037 4.306 4.340 0.005 0.000 0.200 184 Q C 2.257 178.248 176.000 -0.015 0.000 0.964 184 Q CA 0.536 56.333 55.803 -0.011 0.000 0.855 184 Q CB 0.054 28.784 28.738 -0.012 0.000 0.918 184 Q HN 0.251 nan 8.270 nan 0.000 0.444 185 L N 0.217 121.427 121.223 -0.021 0.000 2.042 185 L HA -0.203 4.141 4.340 0.005 0.000 0.210 185 L C 2.521 179.376 176.870 -0.025 0.000 1.076 185 L CA 1.290 56.113 54.840 -0.028 0.000 0.749 185 L CB -0.403 41.636 42.059 -0.034 0.000 0.893 185 L HN 0.210 nan 8.230 nan 0.000 0.432 186 S N -0.563 115.126 115.700 -0.020 0.000 2.387 186 S HA -0.213 4.260 4.470 0.005 0.000 0.230 186 S C 1.793 176.385 174.600 -0.012 0.000 1.035 186 S CA 1.381 59.571 58.200 -0.016 0.000 1.014 186 S CB -0.217 62.976 63.200 -0.012 0.000 0.836 186 S HN 0.467 nan 8.310 nan 0.000 0.466 187 E N 0.274 120.469 120.200 -0.009 0.000 2.028 187 E HA -0.088 4.265 4.350 0.005 0.000 0.191 187 E C 2.265 178.863 176.600 -0.002 0.000 0.988 187 E CA 1.169 57.568 56.400 -0.003 0.000 0.799 187 E CB -0.458 29.243 29.700 0.002 0.000 0.755 187 E HN 0.358 nan 8.360 nan 0.000 0.447 188 V N 1.852 121.763 119.914 -0.005 0.000 2.469 188 V HA -0.226 3.897 4.120 0.005 0.000 0.251 188 V C 2.221 178.308 176.094 -0.013 0.000 1.064 188 V CA 1.715 64.012 62.300 -0.005 0.000 1.066 188 V CB -0.426 31.391 31.823 -0.010 0.000 0.667 188 V HN 0.161 nan 8.190 nan 0.000 0.461 189 R N -0.475 120.012 120.500 -0.021 0.000 2.377 189 R HA -0.102 4.242 4.340 0.005 0.000 0.207 189 R C 1.911 178.200 176.300 -0.019 0.000 1.075 189 R CA 1.471 57.553 56.100 -0.030 0.000 1.035 189 R CB 0.070 30.349 30.300 -0.035 0.000 0.857 189 R HN 0.799 nan 8.270 nan 0.000 0.475 190 Q N -1.172 118.623 119.800 -0.009 0.000 1.977 190 Q HA 0.007 4.350 4.340 0.005 0.000 0.214 190 Q C 0.818 176.820 176.000 0.003 0.000 0.740 190 Q CA 0.656 56.458 55.803 -0.003 0.000 0.893 190 Q CB 0.206 28.943 28.738 -0.002 0.000 1.203 190 Q HN 0.217 nan 8.270 nan 0.000 0.436 191 S N -0.597 115.106 115.700 0.005 0.000 2.461 191 S HA 0.302 4.775 4.470 0.005 0.000 0.228 191 S C 1.590 176.199 174.600 0.014 0.000 1.005 191 S CA 1.320 59.526 58.200 0.011 0.000 0.942 191 S CB 0.257 63.466 63.200 0.015 0.000 0.776 191 S HN 0.778 nan 8.310 nan 0.000 0.514 192 G N 0.604 109.410 108.800 0.011 0.000 2.358 192 G HA2 -0.267 3.696 3.960 0.005 0.000 0.224 192 G HA3 -0.267 3.696 3.960 0.005 0.000 0.224 192 G C 0.249 175.161 174.900 0.020 0.000 1.073 192 G CA 0.389 45.498 45.100 0.014 0.000 0.635 192 G HN 1.652 nan 8.290 nan 0.000 0.509 193 V N -1.734 118.198 119.914 0.031 0.000 3.046 193 V HA 1.042 5.165 4.120 0.005 0.000 0.316 193 V C 0.061 176.186 176.094 0.052 0.000 1.104 193 V CA -0.009 62.321 62.300 0.048 0.000 1.006 193 V CB 1.679 33.544 31.823 0.071 0.000 1.058 193 V HN 2.097 nan 8.190 nan 0.000 0.440 194 A N 1.548 124.405 122.820 0.062 0.000 2.485 194 A HA 1.045 5.368 4.320 0.005 0.000 0.292 194 A C -0.247 177.370 177.584 0.056 0.000 1.147 194 A CA -0.063 51.999 52.037 0.042 0.000 0.750 194 A CB 1.836 20.836 19.000 0.000 0.000 1.331 194 A HN 2.316 nan 8.150 nan 0.000 0.419 195 S N -0.549 115.145 115.700 -0.011 0.000 2.607 195 S HA 0.750 5.223 4.470 0.005 0.000 0.273 195 S C -1.528 172.953 174.600 -0.199 0.000 1.148 195 S CA -0.209 57.889 58.200 -0.170 0.000 0.833 195 S CB 1.785 64.895 63.200 -0.151 0.000 1.130 195 S HN 1.282 nan 8.310 nan 0.000 0.470 196 D N -0.197 120.014 120.400 -0.314 0.000 2.896 196 D HA 0.529 5.172 4.640 0.005 0.000 0.241 196 D C -1.334 174.834 176.300 -0.221 0.000 1.188 196 D CA -0.713 53.169 54.000 -0.196 0.000 0.879 196 D CB 1.104 41.826 40.800 -0.130 0.000 1.553 196 D HN 0.559 nan 8.370 nan 0.000 0.515 197 L N 3.071 124.218 121.223 -0.127 0.000 2.337 197 L HA 0.399 4.742 4.340 0.005 0.000 0.269 197 L C -0.375 176.467 176.870 -0.045 0.000 1.018 197 L CA -0.857 53.929 54.840 -0.089 0.000 0.876 197 L CB 1.090 43.120 42.059 -0.048 0.000 1.236 197 L HN 0.530 nan 8.230 nan 0.000 0.436 198 D N 1.310 121.686 120.400 -0.040 0.000 2.772 198 D HA -0.194 4.449 4.640 0.005 0.000 0.233 198 D C 0.597 176.891 176.300 -0.010 0.000 1.143 198 D CA 1.043 55.029 54.000 -0.022 0.000 0.700 198 D CB -0.450 40.341 40.800 -0.016 0.000 1.076 198 D HN 0.735 nan 8.370 nan 0.000 0.430 199 E N -1.190 119.009 120.200 -0.002 0.000 2.460 199 E HA 0.007 4.360 4.350 0.005 0.000 0.200 199 E C 1.596 178.237 176.600 0.068 0.000 1.011 199 E CA 0.084 56.491 56.400 0.013 0.000 0.912 199 E CB 0.635 30.328 29.700 -0.011 0.000 0.953 199 E HN 0.618 nan 8.360 nan 0.000 0.494 200 H N -0.393 118.646 119.070 -0.053 0.000 2.338 200 H HA 0.214 4.773 4.556 0.005 0.000 0.291 200 H C -0.027 175.279 175.328 -0.036 0.000 0.989 200 H CA 0.045 56.062 56.048 -0.051 0.000 1.281 200 H CB 1.027 30.747 29.762 -0.070 0.000 1.484 200 H HN -0.112 nan 8.280 nan 0.000 0.576 201 I N 2.625 123.062 120.570 -0.222 0.000 2.447 201 I HA 0.138 4.311 4.170 0.005 0.000 0.287 201 I C -0.526 175.528 176.117 -0.105 0.000 1.023 201 I CA -0.789 60.368 61.300 -0.238 0.000 1.083 201 I CB 1.459 39.247 38.000 -0.353 0.000 1.245 201 I HN 0.310 nan 8.210 nan 0.000 0.434 202 D N 4.479 124.839 120.400 -0.066 0.000 2.487 202 D HA 0.258 4.901 4.640 0.005 0.000 0.243 202 D C 1.163 177.443 176.300 -0.034 0.000 1.154 202 D CA 1.662 55.639 54.000 -0.037 0.000 0.876 202 D CB 1.209 41.994 40.800 -0.025 0.000 1.161 202 D HN 0.964 nan 8.370 nan 0.000 0.478 203 G N 1.939 110.726 108.800 -0.022 0.000 2.213 203 G HA2 -0.229 3.735 3.960 0.005 0.000 0.226 203 G HA3 -0.229 3.735 3.960 0.005 0.000 0.226 203 G C 0.173 175.069 174.900 -0.007 0.000 0.992 203 G CA 0.110 45.203 45.100 -0.011 0.000 0.632 203 G HN 0.583 nan 8.290 nan 0.000 0.511 204 V N 1.252 121.154 119.914 -0.021 0.000 2.513 204 V HA 0.829 4.952 4.120 0.005 0.000 0.299 204 V C -0.181 175.899 176.094 -0.023 0.000 1.035 204 V CA 0.206 62.500 62.300 -0.010 0.000 0.889 204 V CB 1.997 33.807 31.823 -0.022 0.000 0.988 204 V HN 0.507 nan 8.190 nan 0.000 0.440 205 S N 3.553 119.238 115.700 -0.024 0.000 2.548 205 S HA 0.810 5.283 4.470 0.005 0.000 0.286 205 S C -0.798 173.697 174.600 -0.176 0.000 1.098 205 S CA -0.632 57.494 58.200 -0.123 0.000 0.930 205 S CB 2.030 65.163 63.200 -0.112 0.000 1.070 205 S HN 1.041 nan 8.310 nan 0.000 0.480 206 S N 0.943 116.414 115.700 -0.382 0.000 2.569 206 S HA 0.862 5.335 4.470 0.005 0.000 0.280 206 S C -1.520 172.695 174.600 -0.640 0.000 1.111 206 S CA -0.803 57.211 58.200 -0.310 0.000 0.887 206 S CB 0.841 63.975 63.200 -0.109 0.000 1.095 206 S HN 0.451 nan 8.310 nan 0.000 0.476 207 F N 0.523 120.493 119.950 0.032 0.000 2.579 207 F HA 0.777 5.307 4.527 0.004 0.000 0.325 207 F C 0.283 176.098 175.800 0.024 0.000 1.162 207 F CA -0.493 57.522 58.000 0.024 0.000 0.946 207 F CB 1.928 40.944 39.000 0.025 0.000 1.211 207 F HN 1.020 nan 8.300 nan 0.000 0.447 208 A N 1.661 124.569 122.820 0.147 0.000 2.430 208 A HA 0.915 5.238 4.320 0.005 0.000 0.300 208 A C -0.761 176.872 177.584 0.082 0.000 1.124 208 A CA -0.789 51.304 52.037 0.093 0.000 0.766 208 A CB 2.086 21.110 19.000 0.040 0.000 1.328 208 A HN 0.599 nan 8.150 nan 0.000 0.424 209 T N -0.060 114.534 114.554 0.067 0.000 2.900 209 T HA 0.523 4.876 4.350 0.005 0.000 0.303 209 T C -1.366 173.366 174.700 0.052 0.000 1.142 209 T CA -0.394 61.739 62.100 0.054 0.000 1.007 209 T CB 0.950 69.851 68.868 0.056 0.000 1.156 209 T HN 0.953 nan 8.240 nan 0.000 0.490 210 L N 3.963 125.212 121.223 0.044 0.000 2.371 210 L HA 0.621 4.964 4.340 0.005 0.000 0.272 210 L C -1.057 175.870 176.870 0.094 0.000 1.124 210 L CA -0.122 54.754 54.840 0.060 0.000 0.816 210 L CB 0.424 42.497 42.059 0.023 0.000 1.129 210 L HN 0.589 nan 8.230 nan 0.000 0.448 211 L N 4.459 125.769 121.223 0.145 0.000 2.298 211 L HA 0.355 4.698 4.340 0.005 0.000 0.284 211 L C -0.766 176.232 176.870 0.212 0.000 1.013 211 L CA -0.598 54.332 54.840 0.149 0.000 0.824 211 L CB 1.460 43.603 42.059 0.140 0.000 1.221 211 L HN 0.537 nan 8.230 nan 0.000 0.418 212 D N 3.044 123.542 120.400 0.164 0.000 2.500 212 D HA 0.156 4.799 4.640 0.005 0.000 0.219 212 D C 0.203 176.516 176.300 0.023 0.000 1.137 212 D CA -0.078 54.001 54.000 0.131 0.000 0.946 212 D CB 0.830 41.729 40.800 0.165 0.000 1.022 212 D HN 0.550 nan 8.370 nan 0.000 0.518 213 T N -0.042 114.503 114.554 -0.014 0.000 2.881 213 T HA 0.154 4.507 4.350 0.005 0.000 0.278 213 T C 1.547 176.173 174.700 -0.122 0.000 0.982 213 T CA -0.675 61.389 62.100 -0.059 0.000 0.989 213 T CB 0.592 69.420 68.868 -0.066 0.000 1.058 213 T HN 0.341 nan 8.240 nan 0.000 0.529 214 Y N 0.332 120.618 120.300 -0.024 0.000 2.574 214 Y HA 0.254 4.807 4.550 0.004 0.000 0.294 214 Y C 1.540 177.408 175.900 -0.053 0.000 1.142 214 Y CA 0.162 58.235 58.100 -0.045 0.000 1.314 214 Y CB -0.477 37.968 38.460 -0.025 0.000 0.991 214 Y HN 0.421 nan 8.280 nan 0.000 0.555 215 L N 0.398 121.359 121.223 -0.436 0.000 2.640 215 L HA 0.598 4.941 4.340 0.005 0.000 0.230 215 L C 0.831 177.557 176.870 -0.240 0.000 1.123 215 L CA 0.831 55.502 54.840 -0.281 0.000 0.900 215 L CB 0.242 42.080 42.059 -0.369 0.000 1.146 215 L HN 0.559 nan 8.230 nan 0.000 0.484 216 G N -2.294 106.315 108.800 -0.317 0.000 2.325 216 G HA2 -0.028 3.936 3.960 0.005 0.000 0.285 216 G HA3 -0.028 3.936 3.960 0.005 0.000 0.285 216 G C -1.683 172.901 174.900 -0.527 0.000 1.303 216 G CA -0.808 44.018 45.100 -0.457 0.000 0.970 216 G HN -0.182 nan 8.290 nan 0.000 0.490 217 Y N 0.088 120.206 120.300 -0.305 0.000 2.320 217 Y HA 0.733 5.285 4.550 0.004 0.000 0.334 217 Y C 0.169 175.829 175.900 -0.400 0.000 1.055 217 Y CA -0.292 57.669 58.100 -0.233 0.000 1.143 217 Y CB 1.262 39.641 38.460 -0.135 0.000 1.193 217 Y HN 0.539 nan 8.280 nan 0.000 0.477 218 Y N -0.043 120.329 120.300 0.120 0.000 2.630 218 Y HA 0.589 5.141 4.550 0.004 0.000 0.337 218 Y C -0.180 175.752 175.900 0.053 0.000 1.051 218 Y CA -1.236 56.900 58.100 0.059 0.000 1.121 218 Y CB 2.078 40.548 38.460 0.016 0.000 1.299 218 Y HN 0.478 nan 8.280 nan 0.000 0.498 219 S N 1.601 117.433 115.700 0.220 0.000 2.478 219 S HA 0.635 5.109 4.470 0.005 0.000 0.312 219 S C -1.517 173.147 174.600 0.108 0.000 1.094 219 S CA -0.713 57.558 58.200 0.119 0.000 1.081 219 S CB 1.322 64.561 63.200 0.064 0.000 1.007 219 S HN 0.568 nan 8.310 nan 0.000 0.475 220 L N 3.512 124.786 121.223 0.086 0.000 2.280 220 L HA 0.861 5.204 4.340 0.005 0.000 0.287 220 L C -0.324 176.593 176.870 0.079 0.000 1.023 220 L CA -0.207 54.679 54.840 0.075 0.000 0.819 220 L CB 0.783 42.880 42.059 0.063 0.000 1.212 220 L HN 1.035 nan 8.230 nan 0.000 0.420 221 A N 5.731 128.603 122.820 0.086 0.000 2.435 221 A HA 0.807 5.130 4.320 0.005 0.000 0.304 221 A C -1.197 176.465 177.584 0.131 0.000 1.064 221 A CA -0.631 51.465 52.037 0.097 0.000 0.727 221 A CB 1.229 20.263 19.000 0.057 0.000 1.284 221 A HN 0.525 nan 8.150 nan 0.000 0.415 222 I N 2.107 122.774 120.570 0.161 0.000 2.354 222 I HA 0.411 4.584 4.170 0.005 0.000 0.292 222 I C -0.592 175.641 176.117 0.195 0.000 0.989 222 I CA -0.476 60.935 61.300 0.185 0.000 1.188 222 I CB 1.216 39.340 38.000 0.207 0.000 1.342 222 I HN 0.279 nan 8.210 nan 0.000 0.457 223 V N 7.931 127.967 119.914 0.204 0.000 2.444 223 V HA 0.596 4.719 4.120 0.005 0.000 0.294 223 V C 0.028 176.229 176.094 0.178 0.000 1.022 223 V CA -0.515 61.907 62.300 0.203 0.000 0.850 223 V CB 1.716 33.734 31.823 0.325 0.000 0.992 223 V HN 0.832 nan 8.190 nan 0.000 0.426 224 M N 4.606 124.292 119.600 0.143 0.000 2.622 224 M HA 0.770 5.253 4.480 0.005 0.000 0.276 224 M C -3.215 173.139 176.300 0.091 0.000 1.265 224 M CA -2.121 53.250 55.300 0.119 0.000 0.850 224 M CB 2.547 35.235 32.600 0.147 0.000 1.720 224 M HN 0.197 nan 8.290 nan 0.000 0.465 225 P HA 0.268 nan 4.420 nan 0.000 0.271 225 P C -0.042 177.295 177.300 0.063 0.000 1.220 225 P CA -0.109 63.021 63.100 0.050 0.000 0.768 225 P CB 1.042 32.764 31.700 0.037 0.000 0.848 226 S N 1.849 117.578 115.700 0.048 0.000 2.374 226 S HA -0.238 4.235 4.470 0.005 0.000 0.227 226 S C 2.022 176.658 174.600 0.060 0.000 1.037 226 S CA 1.851 60.086 58.200 0.058 0.000 1.024 226 S CB -1.021 62.197 63.200 0.031 0.000 0.861 226 S HN 0.675 nan 8.310 nan 0.000 0.456 227 S N 1.840 117.564 115.700 0.042 0.000 2.407 227 S HA -0.310 4.163 4.470 0.005 0.000 0.244 227 S C 1.880 176.505 174.600 0.042 0.000 1.077 227 S CA 1.983 60.204 58.200 0.035 0.000 1.159 227 S CB -0.348 62.868 63.200 0.026 0.000 1.045 227 S HN 0.549 nan 8.310 nan 0.000 0.438 228 R N -0.169 120.360 120.500 0.049 0.000 2.276 228 R HA 0.357 4.700 4.340 0.005 0.000 0.196 228 R C 2.310 178.649 176.300 0.066 0.000 0.961 228 R CA 0.771 56.899 56.100 0.048 0.000 1.024 228 R CB -0.357 29.968 30.300 0.043 0.000 0.940 228 R HN 0.518 nan 8.270 nan 0.000 0.480 229 A N 0.178 123.062 122.820 0.106 0.000 1.874 229 A HA -0.129 4.194 4.320 0.005 0.000 0.214 229 A C 2.011 179.674 177.584 0.131 0.000 1.189 229 A CA 1.465 53.608 52.037 0.177 0.000 0.615 229 A CB -0.719 18.462 19.000 0.302 0.000 0.830 229 A HN 0.459 nan 8.150 nan 0.000 0.443 230 S N 0.346 116.111 115.700 0.110 0.000 2.407 230 S HA -0.285 4.189 4.470 0.005 0.000 0.235 230 S C 1.978 176.603 174.600 0.042 0.000 1.036 230 S CA 1.854 60.102 58.200 0.081 0.000 1.013 230 S CB -0.353 62.882 63.200 0.058 0.000 0.820 230 S HN 0.559 nan 8.310 nan 0.000 0.476 231 K N 1.960 122.376 120.400 0.028 0.000 2.076 231 K HA -0.057 4.266 4.320 0.005 0.000 0.204 231 K C 1.903 178.491 176.600 -0.019 0.000 1.051 231 K CA 1.633 57.924 56.287 0.006 0.000 0.949 231 K CB -0.282 32.222 32.500 0.007 0.000 0.726 231 K HN 0.824 nan 8.250 nan 0.000 0.443 232 Q N 0.310 120.088 119.800 -0.036 0.000 2.155 232 Q HA 0.123 4.466 4.340 0.005 0.000 0.220 232 Q C 1.129 177.020 176.000 -0.181 0.000 0.819 232 Q CA 0.253 56.009 55.803 -0.078 0.000 1.032 232 Q CB 0.522 29.227 28.738 -0.054 0.000 1.151 232 Q HN 0.195 nan 8.270 nan 0.000 0.487 233 S N 1.292 116.847 115.700 -0.241 0.000 2.381 233 S HA -0.372 4.101 4.470 0.005 0.000 0.230 233 S C 1.444 175.811 174.600 -0.388 0.000 1.052 233 S CA 1.941 59.821 58.200 -0.533 0.000 1.068 233 S CB -0.701 62.304 63.200 -0.324 0.000 0.918 233 S HN 0.568 nan 8.310 nan 0.000 0.448 234 D N 2.086 122.367 120.400 -0.198 0.000 2.137 234 D HA -0.176 4.467 4.640 0.005 0.000 0.189 234 D C 1.983 178.207 176.300 -0.126 0.000 0.998 234 D CA 2.127 56.050 54.000 -0.129 0.000 0.839 234 D CB -0.374 40.380 40.800 -0.075 0.000 0.962 234 D HN 0.569 nan 8.370 nan 0.000 0.446 235 L N -0.758 120.397 121.223 -0.113 0.000 2.093 235 L HA -0.040 4.303 4.340 0.005 0.000 0.208 235 L C 2.120 178.930 176.870 -0.100 0.000 1.085 235 L CA 1.030 55.820 54.840 -0.084 0.000 0.755 235 L CB -0.914 41.109 42.059 -0.060 0.000 0.904 235 L HN 0.099 nan 8.230 nan 0.000 0.435 236 I N 0.968 121.438 120.570 -0.166 0.000 2.076 236 I HA -0.276 3.897 4.170 0.005 0.000 0.237 236 I C 2.627 178.666 176.117 -0.130 0.000 1.059 236 I CA 1.681 62.878 61.300 -0.171 0.000 1.317 236 I CB -1.211 36.586 38.000 -0.338 0.000 1.037 236 I HN 0.400 nan 8.210 nan 0.000 0.398 237 K N 0.556 120.842 120.400 -0.189 0.000 2.113 237 K HA -0.256 4.067 4.320 0.005 0.000 0.208 237 K C 2.116 178.696 176.600 -0.034 0.000 1.047 237 K CA 1.786 58.024 56.287 -0.083 0.000 0.928 237 K CB -0.227 32.224 32.500 -0.082 0.000 0.716 237 K HN 0.299 nan 8.250 nan 0.000 0.446 238 K N 0.930 121.303 120.400 -0.045 0.000 2.002 238 K HA -0.133 4.191 4.320 0.005 0.000 0.209 238 K C 2.201 178.798 176.600 -0.005 0.000 1.048 238 K CA 1.346 57.621 56.287 -0.020 0.000 0.930 238 K CB -0.175 32.310 32.500 -0.025 0.000 0.714 238 K HN 0.122 nan 8.250 nan 0.000 0.438 239 A N 1.628 124.442 122.820 -0.009 0.000 1.940 239 A HA -0.145 4.178 4.320 0.005 0.000 0.219 239 A C 2.180 179.780 177.584 0.026 0.000 1.176 239 A CA 1.434 53.476 52.037 0.009 0.000 0.631 239 A CB -0.684 18.320 19.000 0.006 0.000 0.814 239 A HN 0.368 nan 8.150 nan 0.000 0.446 240 L N -0.744 120.495 121.223 0.026 0.000 1.989 240 L HA -0.226 4.117 4.340 0.005 0.000 0.211 240 L C 2.652 179.546 176.870 0.040 0.000 1.071 240 L CA 1.467 56.334 54.840 0.044 0.000 0.749 240 L CB -0.593 41.499 42.059 0.056 0.000 0.890 240 L HN 0.408 nan 8.230 nan 0.000 0.431 241 L N -0.728 120.513 121.223 0.030 0.000 2.042 241 L HA -0.265 4.078 4.340 0.005 0.000 0.210 241 L C 2.684 179.572 176.870 0.030 0.000 1.076 241 L CA 1.265 56.122 54.840 0.028 0.000 0.749 241 L CB -0.529 41.543 42.059 0.021 0.000 0.893 241 L HN 0.332 nan 8.230 nan 0.000 0.432 242 Q N 0.091 119.909 119.800 0.030 0.000 2.096 242 Q HA -0.192 4.151 4.340 0.005 0.000 0.204 242 Q C 2.230 178.262 176.000 0.053 0.000 0.982 242 Q CA 2.382 58.208 55.803 0.038 0.000 0.850 242 Q CB -0.217 28.542 28.738 0.035 0.000 0.901 242 Q HN 0.313 nan 8.270 nan 0.000 0.422 243 S N 0.245 115.981 115.700 0.060 0.000 2.383 243 S HA -0.126 4.347 4.470 0.005 0.000 0.227 243 S C 1.616 176.236 174.600 0.033 0.000 1.026 243 S CA 1.194 59.443 58.200 0.081 0.000 0.981 243 S CB -0.324 62.930 63.200 0.091 0.000 0.818 243 S HN 0.464 nan 8.310 nan 0.000 0.472 244 K N 1.376 121.791 120.400 0.025 0.000 2.032 244 K HA -0.089 4.234 4.320 0.005 0.000 0.209 244 K C 2.192 178.791 176.600 -0.003 0.000 1.048 244 K CA 1.251 57.543 56.287 0.008 0.000 0.927 244 K CB -0.463 32.052 32.500 0.026 0.000 0.712 244 K HN 0.335 nan 8.250 nan 0.000 0.441 245 L N 1.389 122.621 121.223 0.014 0.000 2.012 245 L HA -0.256 4.088 4.340 0.005 0.000 0.210 245 L C 2.208 179.083 176.870 0.009 0.000 1.073 245 L CA 1.528 56.378 54.840 0.016 0.000 0.748 245 L CB -0.471 41.604 42.059 0.026 0.000 0.891 245 L HN 0.322 nan 8.230 nan 0.000 0.431 246 N N 0.270 118.986 118.700 0.026 0.000 2.013 246 N HA -0.232 4.512 4.740 0.005 0.000 0.195 246 N C 1.855 177.301 175.510 -0.107 0.000 1.051 246 N CA 2.077 55.155 53.050 0.047 0.000 0.851 246 N CB -0.477 38.128 38.487 0.198 0.000 1.044 246 N HN 0.354 nan 8.380 nan 0.000 0.422 247 I N 1.727 122.124 120.570 -0.288 0.000 2.113 247 I HA -0.285 3.889 4.170 0.005 0.000 0.242 247 I C 2.181 178.154 176.117 -0.239 0.000 1.064 247 I CA 1.427 62.420 61.300 -0.512 0.000 1.320 247 I CB -0.343 37.401 38.000 -0.426 0.000 1.028 247 I HN 0.227 nan 8.210 nan 0.000 0.406 248 E N 0.227 120.359 120.200 -0.113 0.000 2.110 248 E HA -0.276 4.077 4.350 0.005 0.000 0.193 248 E C 2.213 178.802 176.600 -0.018 0.000 0.988 248 E CA 1.022 57.398 56.400 -0.040 0.000 0.804 248 E CB -0.124 29.575 29.700 -0.003 0.000 0.745 248 E HN 0.314 nan 8.360 nan 0.000 0.458 249 R N 0.807 121.295 120.500 -0.020 0.000 2.105 249 R HA -0.139 4.204 4.340 0.005 0.000 0.239 249 R C 1.836 178.141 176.300 0.009 0.000 1.135 249 R CA 1.660 57.763 56.100 0.005 0.000 0.967 249 R CB -0.148 30.164 30.300 0.020 0.000 0.861 249 R HN 0.115 nan 8.270 nan 0.000 0.442 250 A N -0.807 122.003 122.820 -0.018 0.000 2.195 250 A HA 0.236 4.559 4.320 0.005 0.000 0.210 250 A C 1.642 179.239 177.584 0.022 0.000 1.165 250 A CA 0.498 52.539 52.037 0.007 0.000 0.806 250 A CB 0.155 19.174 19.000 0.032 0.000 0.847 250 A HN 0.464 nan 8.150 nan 0.000 0.482 251 I N -2.054 118.527 120.570 0.018 0.000 4.665 251 I HA 0.215 4.388 4.170 0.005 0.000 0.360 251 I C 0.977 177.182 176.117 0.146 0.000 1.259 251 I CA 0.001 61.361 61.300 0.100 0.000 1.301 251 I CB 0.219 38.213 38.000 -0.011 0.000 1.746 251 I HN 0.264 nan 8.210 nan 0.000 0.598 252 G N 1.726 110.577 108.800 0.085 0.000 2.570 252 G HA2 0.337 4.300 3.960 0.005 0.000 0.276 252 G HA3 0.337 4.300 3.960 0.005 0.000 0.276 252 G C -0.042 174.932 174.900 0.123 0.000 1.346 252 G CA -0.374 44.774 45.100 0.080 0.000 1.034 252 G HN 0.429 nan 8.290 nan 0.000 0.512 253 R N 0.000 120.549 120.500 0.081 0.000 2.786 253 R HA 0.000 4.343 4.340 0.005 0.000 0.208 253 R CA 0.000 56.145 56.100 0.076 0.000 0.921 253 R CB 0.000 30.331 30.300 0.052 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535