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 2ap9_1_B DATA FIRST_RESID 6 DATA SEQUENCE IEALPTHIKA QVLAEALPWL KQLHGKVVVV KYGGNAXTDD TLRRAFAADX DATA SEQUENCE AFLRNCGIHP VVVHGGGPQI TAXLRRLGIE GDFKGGFRVT TPEVLDVARX DATA SEQUENCE VLFGQVGREL VNLINAHGPY AVGITGEDAQ LFTAVRRSVT VDGVATDIGL DATA SEQUENCE VGDVDQVNTA AXLDLVAAGR IPVVSTLAPD ADGVVHNINA DTAAAAVAEA DATA SEQUENCE LGAEKLLXLT DIDGLYTRWP DRDSLVSEID TGTLAQLLPT LELGXVPKVE DATA SEQUENCE ACLRAVIGGV PSAHIIDGRV THCVLVELFT DAGTGTKVVR GE 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.119 176.117 0.003 0.000 1.063 6 I CA 0.000 61.303 61.300 0.005 0.000 1.566 6 I CB 0.000 38.003 38.000 0.005 0.000 1.214 7 E N 2.257 122.461 120.200 0.007 0.000 2.347 7 E HA -0.019 4.331 4.350 0.000 0.000 0.196 7 E C 1.839 178.444 176.600 0.008 0.000 1.008 7 E CA 1.196 57.600 56.400 0.007 0.000 0.852 7 E CB 0.057 29.762 29.700 0.009 0.000 0.783 7 E HN 0.664 nan 8.360 nan 0.000 0.505 8 A N 0.611 123.435 122.820 0.008 0.000 2.014 8 A HA -0.013 4.307 4.320 0.000 0.000 0.218 8 A C 1.009 178.599 177.584 0.010 0.000 1.163 8 A CA 0.077 52.121 52.037 0.011 0.000 0.652 8 A CB -0.282 18.724 19.000 0.011 0.000 0.808 8 A HN 0.241 nan 8.150 nan 0.000 0.449 9 L N 1.917 123.140 121.223 0.000 0.000 2.453 9 L HA 0.242 4.582 4.340 0.000 0.000 0.272 9 L C -1.934 174.928 176.870 -0.014 0.000 1.182 9 L CA -1.685 53.147 54.840 -0.013 0.000 0.858 9 L CB 0.219 42.261 42.059 -0.028 0.000 1.120 9 L HN 0.122 nan 8.230 nan 0.000 0.474 10 P HA 0.098 nan 4.420 nan 0.000 0.271 10 P C 0.349 177.621 177.300 -0.047 0.000 1.216 10 P CA -0.216 62.899 63.100 0.024 0.000 0.776 10 P CB 0.538 32.325 31.700 0.146 0.000 0.881 11 T N -0.746 113.825 114.554 0.028 0.000 2.788 11 T HA -0.241 4.109 4.350 0.000 0.000 0.268 11 T C 1.759 176.456 174.700 -0.005 0.000 1.044 11 T CA 1.583 63.688 62.100 0.009 0.000 1.139 11 T CB -1.289 67.602 68.868 0.038 0.000 0.867 11 T HN 0.622 nan 8.240 nan 0.000 0.454 12 H N 1.428 120.501 119.070 0.004 0.000 2.456 12 H HA 0.064 4.620 4.556 0.000 0.000 0.296 12 H C 2.036 177.368 175.328 0.006 0.000 1.079 12 H CA 1.157 57.207 56.048 0.004 0.000 1.322 12 H CB -0.608 29.156 29.762 0.004 0.000 1.388 12 H HN 0.420 nan 8.280 nan 0.000 0.538 13 I N 0.977 121.143 120.570 -0.673 0.000 2.277 13 I HA -0.171 3.999 4.170 0.000 0.000 0.243 13 I C 2.608 178.618 176.117 -0.178 0.000 1.094 13 I CA 0.627 61.662 61.300 -0.443 0.000 1.393 13 I CB -0.153 37.583 38.000 -0.440 0.000 1.078 13 I HN 0.107 nan 8.210 nan 0.000 0.417 14 K N 1.192 121.510 120.400 -0.137 0.000 2.034 14 K HA -0.260 4.060 4.320 0.000 0.000 0.214 14 K C 2.240 178.816 176.600 -0.041 0.000 1.051 14 K CA 1.973 58.220 56.287 -0.067 0.000 0.931 14 K CB -0.418 32.054 32.500 -0.046 0.000 0.715 14 K HN 0.321 nan 8.250 nan 0.000 0.446 15 A N 1.381 124.182 122.820 -0.031 0.000 1.892 15 A HA -0.308 4.012 4.320 0.000 0.000 0.218 15 A C 2.152 179.734 177.584 -0.004 0.000 1.188 15 A CA 1.957 53.988 52.037 -0.009 0.000 0.631 15 A CB -0.730 18.274 19.000 0.006 0.000 0.822 15 A HN 0.465 nan 8.150 nan 0.000 0.447 16 Q N -0.418 119.375 119.800 -0.011 0.000 2.135 16 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 16 Q C 1.935 177.942 176.000 0.012 0.000 0.981 16 Q CA 1.957 57.762 55.803 0.004 0.000 0.856 16 Q CB -0.224 28.513 28.738 -0.002 0.000 0.902 16 Q HN 0.459 nan 8.270 nan 0.000 0.425 17 V N 0.767 120.682 119.914 0.001 0.000 2.283 17 V HA -0.270 3.850 4.120 0.000 0.000 0.243 17 V C 2.336 178.453 176.094 0.038 0.000 1.039 17 V CA 1.539 63.850 62.300 0.019 0.000 1.016 17 V CB -0.538 31.284 31.823 -0.002 0.000 0.650 17 V HN 0.395 nan 8.190 nan 0.000 0.449 18 L N 0.193 121.427 121.223 0.019 0.000 2.012 18 L HA -0.208 4.132 4.340 0.000 0.000 0.210 18 L C 2.807 179.697 176.870 0.034 0.000 1.073 18 L CA 1.790 56.643 54.840 0.022 0.000 0.748 18 L CB -1.001 41.059 42.059 0.002 0.000 0.891 18 L HN 0.378 nan 8.230 nan 0.000 0.431 19 A N 0.150 122.983 122.820 0.023 0.000 1.873 19 A HA -0.263 4.057 4.320 0.000 0.000 0.218 19 A C 2.062 179.668 177.584 0.036 0.000 1.193 19 A CA 1.936 53.984 52.037 0.019 0.000 0.629 19 A CB -0.682 18.324 19.000 0.010 0.000 0.826 19 A HN 0.489 nan 8.150 nan 0.000 0.447 20 E N -0.525 119.711 120.200 0.060 0.000 2.455 20 E HA -0.075 4.275 4.350 0.000 0.000 0.202 20 E C 1.732 178.438 176.600 0.177 0.000 1.045 20 E CA 0.499 56.954 56.400 0.092 0.000 0.872 20 E CB -0.226 29.544 29.700 0.117 0.000 0.792 20 E HN 0.659 nan 8.360 nan 0.000 0.542 21 A N 0.369 123.312 122.820 0.204 0.000 2.147 21 A HA 0.020 4.340 4.320 0.000 0.000 0.211 21 A C 1.889 179.623 177.584 0.250 0.000 1.160 21 A CA -0.085 52.187 52.037 0.392 0.000 0.781 21 A CB -0.061 19.129 19.000 0.316 0.000 0.842 21 A HN 0.213 nan 8.150 nan 0.000 0.475 22 L N 1.417 122.682 121.223 0.070 0.000 2.021 22 L HA -0.118 4.222 4.340 0.000 0.000 0.215 22 L C -0.464 176.369 176.870 -0.062 0.000 1.074 22 L CA 3.022 57.864 54.840 0.003 0.000 0.760 22 L CB -1.094 40.941 42.059 -0.039 0.000 0.889 22 L HN 0.253 nan 8.230 nan 0.000 0.433 23 P HA -0.205 nan 4.420 nan 0.000 0.219 23 P C 1.193 178.265 177.300 -0.379 0.000 1.146 23 P CA 1.960 64.804 63.100 -0.426 0.000 0.808 23 P CB -0.331 30.931 31.700 -0.729 0.000 0.779 24 W N -0.206 121.163 121.300 0.115 0.000 2.480 24 W HA 0.143 4.803 4.660 0.000 0.000 0.299 24 W C 2.609 179.249 176.519 0.202 0.000 1.187 24 W CA -0.358 57.061 57.345 0.124 0.000 1.347 24 W CB -1.113 28.427 29.460 0.134 0.000 1.121 24 W HN -0.231 nan 8.180 nan 0.000 0.533 25 L N 0.910 122.427 121.223 0.490 0.000 2.127 25 L HA -0.223 4.117 4.340 0.000 0.000 0.211 25 L C 2.507 179.511 176.870 0.223 0.000 1.089 25 L CA 1.390 56.459 54.840 0.383 0.000 0.757 25 L CB -0.644 41.539 42.059 0.206 0.000 0.899 25 L HN 0.009 nan 8.230 nan 0.000 0.434 26 K N -0.385 120.092 120.400 0.127 0.000 2.155 26 K HA -0.205 4.115 4.320 0.000 0.000 0.203 26 K C 2.184 178.841 176.600 0.095 0.000 1.052 26 K CA 1.063 57.386 56.287 0.061 0.000 0.948 26 K CB 0.057 32.549 32.500 -0.013 0.000 0.728 26 K HN 0.277 nan 8.250 nan 0.000 0.448 27 Q N 0.252 120.124 119.800 0.120 0.000 2.245 27 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 27 Q C 1.693 177.773 176.000 0.134 0.000 0.955 27 Q CA 0.799 56.677 55.803 0.125 0.000 0.870 27 Q CB 0.306 29.147 28.738 0.173 0.000 0.945 27 Q HN 0.345 nan 8.270 nan 0.000 0.461 28 L N -0.725 120.596 121.223 0.163 0.000 2.463 28 L HA 0.109 4.449 4.340 0.000 0.000 0.219 28 L C 0.684 177.601 176.870 0.078 0.000 1.088 28 L CA -0.260 54.649 54.840 0.115 0.000 0.849 28 L CB -0.057 42.075 42.059 0.123 0.000 1.012 28 L HN 0.188 nan 8.230 nan 0.000 0.468 29 H N 0.765 119.851 119.070 0.026 0.000 3.125 29 H HA 0.132 4.688 4.556 0.000 0.000 0.310 29 H C 1.276 176.566 175.328 -0.064 0.000 0.980 29 H CA 0.951 56.979 56.048 -0.035 0.000 1.422 29 H CB 0.454 30.205 29.762 -0.019 0.000 1.432 29 H HN 0.300 nan 8.280 nan 0.000 0.577 30 G N 3.761 112.189 108.800 -0.620 0.000 2.189 30 G HA2 -0.269 3.692 3.960 0.000 0.000 0.267 30 G HA3 -0.269 3.692 3.960 0.000 0.000 0.267 30 G C 0.125 174.954 174.900 -0.118 0.000 0.975 30 G CA 0.476 45.345 45.100 -0.385 0.000 0.644 30 G HN 0.600 nan 8.290 nan 0.000 0.537 31 K N 0.038 120.370 120.400 -0.114 0.000 2.123 31 K HA 0.670 4.990 4.320 0.000 0.000 0.248 31 K C 0.362 176.990 176.600 0.045 0.000 0.969 31 K CA -0.741 55.555 56.287 0.016 0.000 0.882 31 K CB 2.182 34.696 32.500 0.024 0.000 1.080 31 K HN 0.070 nan 8.250 nan 0.000 0.441 32 V N 1.533 121.504 119.914 0.095 0.000 2.567 32 V HA 0.284 4.404 4.120 0.000 0.000 0.289 32 V C -0.149 175.978 176.094 0.056 0.000 1.049 32 V CA -0.719 61.642 62.300 0.102 0.000 0.969 32 V CB 1.630 33.503 31.823 0.085 0.000 0.995 32 V HN 0.383 nan 8.190 nan 0.000 0.471 33 V N 4.982 124.926 119.914 0.050 0.000 2.488 33 V HA 0.309 4.429 4.120 0.000 0.000 0.293 33 V C -0.311 175.807 176.094 0.039 0.000 1.027 33 V CA -0.565 61.752 62.300 0.029 0.000 0.862 33 V CB 1.879 33.703 31.823 0.003 0.000 1.008 33 V HN 0.595 nan 8.190 nan 0.000 0.428 34 V N 5.871 125.810 119.914 0.041 0.000 2.461 34 V HA 0.403 4.523 4.120 0.000 0.000 0.275 34 V C 0.023 176.160 176.094 0.071 0.000 1.047 34 V CA -0.278 62.053 62.300 0.052 0.000 0.955 34 V CB 1.629 33.472 31.823 0.033 0.000 0.988 34 V HN 0.600 nan 8.190 nan 0.000 0.471 35 V N 5.401 125.382 119.914 0.111 0.000 2.409 35 V HA 0.421 4.541 4.120 0.000 0.000 0.291 35 V C 0.137 176.353 176.094 0.202 0.000 1.020 35 V CA -0.984 61.418 62.300 0.170 0.000 0.848 35 V CB 1.823 33.796 31.823 0.250 0.000 0.990 35 V HN 0.728 nan 8.190 nan 0.000 0.430 36 K N 4.373 124.866 120.400 0.156 0.000 2.267 36 K HA 0.241 4.561 4.320 0.000 0.000 0.282 36 K C -1.260 175.426 176.600 0.143 0.000 1.078 36 K CA -0.461 55.904 56.287 0.131 0.000 0.903 36 K CB 0.619 33.159 32.500 0.066 0.000 1.111 36 K HN 0.642 nan 8.250 nan 0.000 0.475 37 Y N 2.344 122.632 120.300 -0.020 0.000 2.316 37 Y HA 0.475 5.025 4.550 0.000 0.000 0.331 37 Y C 0.277 176.105 175.900 -0.121 0.000 1.083 37 Y CA 0.400 58.372 58.100 -0.213 0.000 1.206 37 Y CB 1.085 39.372 38.460 -0.289 0.000 1.195 37 Y HN 0.779 nan 8.280 nan 0.000 0.497 38 G N 1.750 110.218 108.800 -0.553 0.000 2.340 38 G HA2 0.528 4.488 3.960 0.000 0.000 0.298 38 G HA3 0.528 4.488 3.960 0.000 0.000 0.298 38 G C -0.483 174.199 174.900 -0.364 0.000 1.498 38 G CA 0.094 44.935 45.100 -0.432 0.000 0.847 38 G HN 1.541 nan 8.290 nan 0.000 0.594 39 G N 0.486 109.126 108.800 -0.268 0.000 2.512 39 G HA2 -0.161 3.799 3.960 0.000 0.000 0.240 39 G HA3 -0.161 3.799 3.960 0.000 0.000 0.240 39 G C 0.930 175.708 174.900 -0.204 0.000 1.246 39 G CA 0.825 45.812 45.100 -0.189 0.000 0.919 39 G HN 1.449 nan 8.290 nan 0.000 0.577 40 N N 1.175 119.789 118.700 -0.144 0.000 2.258 40 N HA 0.196 4.936 4.740 0.000 0.000 0.187 40 N C 1.822 177.247 175.510 -0.141 0.000 1.012 40 N CA 1.885 54.866 53.050 -0.114 0.000 0.870 40 N CB -0.452 37.992 38.487 -0.072 0.000 0.977 40 N HN 1.189 nan 8.380 nan 0.000 0.434 44 D N 2.992 123.374 120.400 -0.029 0.000 2.450 44 D HA 0.005 4.645 4.640 0.000 0.000 0.247 44 D C 0.639 176.946 176.300 0.012 0.000 1.162 44 D CA 0.349 54.343 54.000 -0.010 0.000 0.879 44 D CB 1.102 41.894 40.800 -0.014 0.000 1.163 44 D HN 0.321 nan 8.370 nan 0.000 0.472 45 D N 2.539 122.947 120.400 0.015 0.000 2.097 45 D HA -0.156 4.484 4.640 0.000 0.000 0.195 45 D C 1.196 177.516 176.300 0.032 0.000 0.989 45 D CA 1.170 55.187 54.000 0.028 0.000 0.827 45 D CB 0.403 41.215 40.800 0.020 0.000 0.966 45 D HN 0.428 nan 8.370 nan 0.000 0.456 46 T N 1.210 115.774 114.554 0.017 0.000 2.788 46 T HA -0.091 4.259 4.350 0.000 0.000 0.268 46 T C 2.137 176.833 174.700 -0.006 0.000 1.044 46 T CA 0.609 62.712 62.100 0.006 0.000 1.139 46 T CB -0.124 68.742 68.868 -0.004 0.000 0.867 46 T HN 0.171 nan 8.240 nan 0.000 0.454 47 L N 1.071 122.298 121.223 0.006 0.000 2.005 47 L HA -0.097 4.243 4.340 0.000 0.000 0.207 47 L C 2.979 179.909 176.870 0.101 0.000 1.072 47 L CA 1.505 56.356 54.840 0.018 0.000 0.744 47 L CB -0.549 41.520 42.059 0.017 0.000 0.895 47 L HN 0.334 nan 8.230 nan 0.000 0.433 48 R N 0.247 120.832 120.500 0.142 0.000 2.081 48 R HA -0.175 4.165 4.340 0.000 0.000 0.235 48 R C 2.249 178.675 176.300 0.210 0.000 1.131 48 R CA 1.205 57.456 56.100 0.251 0.000 0.960 48 R CB -0.573 29.872 30.300 0.242 0.000 0.856 48 R HN 0.234 nan 8.270 nan 0.000 0.436 49 R N 0.593 121.170 120.500 0.128 0.000 2.120 49 R HA -0.035 4.306 4.340 0.000 0.000 0.234 49 R C 2.359 178.725 176.300 0.110 0.000 1.123 49 R CA 1.491 57.661 56.100 0.117 0.000 0.975 49 R CB -0.218 30.130 30.300 0.080 0.000 0.866 49 R HN 0.425 nan 8.270 nan 0.000 0.446 50 A N -0.113 122.726 122.820 0.032 0.000 1.930 50 A HA -0.123 4.197 4.320 0.000 0.000 0.215 50 A C 1.835 179.442 177.584 0.039 0.000 1.176 50 A CA 0.613 52.583 52.037 -0.111 0.000 0.632 50 A CB -0.467 18.230 19.000 -0.506 0.000 0.819 50 A HN 0.367 nan 8.150 nan 0.000 0.445 51 F N 1.263 121.201 119.950 -0.020 0.000 2.102 51 F HA -0.081 4.446 4.527 0.000 0.000 0.298 51 F C 2.480 178.265 175.800 -0.025 0.000 1.105 51 F CA 1.228 59.227 58.000 -0.001 0.000 1.239 51 F CB -0.432 38.581 39.000 0.022 0.000 0.991 51 F HN 0.237 nan 8.300 nan 0.000 0.474 52 A N 0.346 123.182 122.820 0.028 0.000 1.933 52 A HA -0.062 4.258 4.320 0.000 0.000 0.218 52 A C 2.396 179.899 177.584 -0.135 0.000 1.175 52 A CA 1.769 53.783 52.037 -0.038 0.000 0.628 52 A CB -1.557 17.527 19.000 0.141 0.000 0.814 52 A HN 0.509 nan 8.150 nan 0.000 0.444 53 A N -0.231 122.546 122.820 -0.072 0.000 1.930 53 A HA -0.011 4.309 4.320 0.000 0.000 0.217 53 A C 1.029 178.521 177.584 -0.153 0.000 1.175 53 A CA 1.216 53.117 52.037 -0.225 0.000 0.627 53 A CB -0.456 18.594 19.000 0.084 0.000 0.815 53 A HN 0.477 nan 8.150 nan 0.000 0.443 57 F N 1.948 121.782 119.950 -0.193 0.000 2.051 57 F HA -0.089 4.438 4.527 0.000 0.000 0.296 57 F C 1.933 177.657 175.800 -0.127 0.000 1.122 57 F CA 2.525 60.436 58.000 -0.148 0.000 1.201 57 F CB -0.189 38.738 39.000 -0.120 0.000 0.978 57 F HN 0.199 nan 8.300 nan 0.000 0.472 58 L N -0.018 121.326 121.223 0.202 0.000 2.042 58 L HA -0.264 4.076 4.340 0.000 0.000 0.210 58 L C 2.753 179.570 176.870 -0.087 0.000 1.076 58 L CA 1.458 56.367 54.840 0.115 0.000 0.749 58 L CB -0.845 41.272 42.059 0.096 0.000 0.893 58 L HN 0.144 nan 8.230 nan 0.000 0.432 59 R N 0.802 121.202 120.500 -0.167 0.000 2.081 59 R HA -0.131 4.209 4.340 0.000 0.000 0.235 59 R C 1.376 177.502 176.300 -0.290 0.000 1.131 59 R CA 1.418 57.355 56.100 -0.271 0.000 0.960 59 R CB -0.457 29.556 30.300 -0.479 0.000 0.856 59 R HN 0.437 nan 8.270 nan 0.000 0.436 60 N N -0.170 118.349 118.700 -0.301 0.000 2.421 60 N HA -0.024 4.716 4.740 0.000 0.000 0.201 60 N C 0.298 175.645 175.510 -0.271 0.000 1.198 60 N CA 0.239 53.132 53.050 -0.261 0.000 0.838 60 N CB 0.070 38.417 38.487 -0.233 0.000 1.011 60 N HN 0.215 nan 8.380 nan 0.000 0.463 61 C N -1.390 117.762 119.300 -0.248 0.000 3.491 61 C HA 0.330 4.790 4.460 0.000 0.000 0.298 61 C C 1.573 176.535 174.990 -0.048 0.000 1.424 61 C CA 0.135 59.042 59.018 -0.186 0.000 1.772 61 C CB -0.184 27.418 27.740 -0.229 0.000 2.447 61 C HN 0.565 nan 8.230 nan 0.000 0.670 62 G N 1.409 110.109 108.800 -0.166 0.000 2.141 62 G HA2 -0.161 3.800 3.960 0.000 0.000 0.231 62 G HA3 -0.161 3.800 3.960 0.000 0.000 0.231 62 G C -0.130 174.397 174.900 -0.621 0.000 0.984 62 G CA -0.010 44.871 45.100 -0.366 0.000 0.660 62 G HN 0.374 nan 8.290 nan 0.000 0.525 63 I N 1.110 121.447 120.570 -0.389 0.000 2.577 63 I HA 0.423 4.593 4.170 0.000 0.000 0.300 63 I C 0.065 175.947 176.117 -0.393 0.000 0.990 63 I CA -0.930 60.147 61.300 -0.372 0.000 1.283 63 I CB 0.951 38.900 38.000 -0.086 0.000 1.411 63 I HN 0.033 nan 8.210 nan 0.000 0.515 64 H N 4.397 123.429 119.070 -0.064 0.000 2.683 64 H HA 0.330 4.886 4.556 0.000 0.000 0.270 64 H C -2.341 172.969 175.328 -0.030 0.000 1.201 64 H CA -2.093 53.923 56.048 -0.054 0.000 1.277 64 H CB 0.487 30.221 29.762 -0.047 0.000 1.400 64 H HN 0.292 nan 8.280 nan 0.000 0.504 65 P HA 0.127 nan 4.420 nan 0.000 0.285 65 P C -0.240 177.093 177.300 0.055 0.000 1.259 65 P CA -0.510 62.612 63.100 0.037 0.000 0.794 65 P CB 2.055 33.746 31.700 -0.014 0.000 0.940 66 V N 4.409 124.361 119.914 0.064 0.000 2.380 66 V HA 0.151 4.271 4.120 0.000 0.000 0.286 66 V C 0.298 176.452 176.094 0.101 0.000 1.015 66 V CA -0.755 61.592 62.300 0.077 0.000 0.834 66 V CB 1.923 33.785 31.823 0.063 0.000 1.009 66 V HN 0.279 nan 8.190 nan 0.000 0.428 67 V N 5.729 125.723 119.914 0.133 0.000 2.498 67 V HA 0.465 4.585 4.120 0.000 0.000 0.279 67 V C -0.012 176.195 176.094 0.189 0.000 1.048 67 V CA -0.393 62.025 62.300 0.196 0.000 0.967 67 V CB 1.728 33.696 31.823 0.242 0.000 0.988 67 V HN 0.584 nan 8.190 nan 0.000 0.473 68 V N 5.325 125.347 119.914 0.181 0.000 2.407 68 V HA 0.478 4.598 4.120 0.000 0.000 0.291 68 V C -0.367 175.828 176.094 0.168 0.000 1.018 68 V CA -0.664 61.702 62.300 0.110 0.000 0.842 68 V CB 1.375 33.218 31.823 0.034 0.000 0.996 68 V HN 1.150 nan 8.190 nan 0.000 0.426 69 H N 2.432 121.602 119.070 0.166 0.000 2.754 69 H HA 0.974 5.530 4.556 0.000 0.000 0.352 69 H C -0.006 175.387 175.328 0.108 0.000 1.213 69 H CA -0.335 55.817 56.048 0.174 0.000 1.244 69 H CB 2.088 32.011 29.762 0.267 0.000 1.843 69 H HN 0.746 nan 8.280 nan 0.000 0.587 70 G N -1.820 107.144 108.800 0.274 0.000 2.949 70 G HA2 0.567 4.527 3.960 0.000 0.000 0.285 70 G HA3 0.567 4.527 3.960 0.000 0.000 0.285 70 G C -0.642 174.394 174.900 0.226 0.000 1.395 70 G CA -0.656 44.543 45.100 0.165 0.000 0.901 70 G HN 0.954 nan 8.290 nan 0.000 0.519 71 G N -2.385 106.492 108.800 0.128 0.000 3.359 71 G HA2 0.668 4.628 3.960 0.000 0.000 0.187 71 G HA3 0.668 4.628 3.960 0.000 0.000 0.187 71 G C 0.778 175.708 174.900 0.049 0.000 1.294 71 G CA 0.902 46.060 45.100 0.097 0.000 0.769 71 G HN 2.181 nan 8.290 nan 0.000 0.733 72 G N 0.075 108.904 108.800 0.048 0.000 4.240 72 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 72 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 72 G C -1.077 173.840 174.900 0.027 0.000 1.712 72 G CA 0.819 45.941 45.100 0.035 0.000 1.374 72 G HN 0.602 nan 8.290 nan 0.000 0.631 73 P HA 0.008 nan 4.420 nan 0.000 0.215 73 P C 1.817 179.126 177.300 0.014 0.000 1.153 73 P CA 2.071 65.175 63.100 0.007 0.000 0.853 73 P CB -0.163 31.532 31.700 -0.010 0.000 0.788 74 Q N -0.955 118.855 119.800 0.016 0.000 2.084 74 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 74 Q C 2.019 178.038 176.000 0.032 0.000 0.978 74 Q CA 1.367 57.183 55.803 0.022 0.000 0.844 74 Q CB -1.174 27.581 28.738 0.027 0.000 0.898 74 Q HN 0.219 nan 8.270 nan 0.000 0.426 75 I N -0.137 120.457 120.570 0.041 0.000 2.226 75 I HA -0.247 3.923 4.170 0.000 0.000 0.245 75 I C 2.009 178.148 176.117 0.037 0.000 1.100 75 I CA 1.564 62.891 61.300 0.044 0.000 1.374 75 I CB -0.721 37.310 38.000 0.050 0.000 1.057 75 I HN 0.165 nan 8.210 nan 0.000 0.413 76 T N 0.802 115.378 114.554 0.037 0.000 2.821 76 T HA 0.025 4.375 4.350 0.000 0.000 0.267 76 T C 1.181 175.900 174.700 0.033 0.000 1.046 76 T CA 0.935 63.058 62.100 0.040 0.000 1.139 76 T CB -0.468 68.427 68.868 0.044 0.000 0.871 76 T HN 0.414 nan 8.240 nan 0.000 0.454 80 R N 1.145 121.662 120.500 0.028 0.000 2.062 80 R HA 0.037 4.377 4.340 0.000 0.000 0.226 80 R C 2.142 178.455 176.300 0.021 0.000 1.125 80 R CA 1.281 57.398 56.100 0.028 0.000 0.966 80 R CB 0.120 30.437 30.300 0.029 0.000 0.861 80 R HN 0.208 nan 8.270 nan 0.000 0.433 81 R N 0.175 120.686 120.500 0.018 0.000 2.105 81 R HA -0.062 4.278 4.340 0.000 0.000 0.239 81 R C 1.837 178.145 176.300 0.014 0.000 1.135 81 R CA 0.913 57.022 56.100 0.015 0.000 0.967 81 R CB -0.165 30.143 30.300 0.013 0.000 0.861 81 R HN 0.214 nan 8.270 nan 0.000 0.442 82 L N 0.379 121.611 121.223 0.015 0.000 2.610 82 L HA 0.101 4.441 4.340 0.000 0.000 0.232 82 L C 0.679 177.557 176.870 0.013 0.000 1.149 82 L CA 0.816 55.664 54.840 0.013 0.000 0.872 82 L CB -1.078 40.989 42.059 0.013 0.000 0.992 82 L HN 0.441 nan 8.230 nan 0.000 0.447 83 G N 1.824 110.634 108.800 0.016 0.000 2.370 83 G HA2 -0.289 3.671 3.960 0.000 0.000 0.293 83 G HA3 -0.289 3.671 3.960 0.000 0.000 0.293 83 G C 0.096 175.006 174.900 0.016 0.000 0.992 83 G CA 0.080 45.191 45.100 0.018 0.000 1.247 83 G HN 0.392 nan 8.290 nan 0.000 0.505 84 I N 1.016 121.596 120.570 0.017 0.000 2.405 84 I HA 0.199 4.369 4.170 0.000 0.000 0.280 84 I C 0.289 176.414 176.117 0.012 0.000 1.027 84 I CA -0.888 60.418 61.300 0.010 0.000 1.161 84 I CB 1.061 39.062 38.000 0.002 0.000 1.300 84 I HN 0.111 nan 8.210 nan 0.000 0.463 85 E N 4.892 125.102 120.200 0.018 0.000 2.480 85 E HA 0.102 4.452 4.350 0.000 0.000 0.258 85 E C 0.394 176.990 176.600 -0.006 0.000 0.984 85 E CA 0.030 56.451 56.400 0.034 0.000 0.930 85 E CB 1.169 30.893 29.700 0.040 0.000 0.936 85 E HN 0.731 nan 8.360 nan 0.000 0.466 86 G N 3.239 112.030 108.800 -0.015 0.000 2.338 86 G HA2 0.192 4.152 3.960 0.000 0.000 0.298 86 G HA3 0.192 4.152 3.960 0.000 0.000 0.298 86 G C -0.434 174.251 174.900 -0.358 0.000 1.140 86 G CA -0.655 44.288 45.100 -0.261 0.000 0.860 86 G HN 0.322 nan 8.290 nan 0.000 0.470 87 D N 1.882 122.082 120.400 -0.334 0.000 2.295 87 D HA 0.314 4.954 4.640 0.000 0.000 0.248 87 D C -0.254 175.851 176.300 -0.325 0.000 1.154 87 D CA 0.337 54.233 54.000 -0.174 0.000 0.857 87 D CB 1.354 42.106 40.800 -0.080 0.000 1.117 87 D HN 0.115 nan 8.370 nan 0.000 0.468 88 F N 0.876 120.856 119.950 0.050 0.000 2.509 88 F HA 0.444 4.971 4.527 0.000 0.000 0.334 88 F C 0.867 176.720 175.800 0.089 0.000 1.060 88 F CA -0.871 57.173 58.000 0.073 0.000 0.997 88 F CB 1.611 40.640 39.000 0.049 0.000 1.271 88 F HN 0.010 nan 8.300 nan 0.000 0.488 89 K N 0.140 120.750 120.400 0.351 0.000 2.729 89 K HA 0.419 4.739 4.320 0.000 0.000 0.269 89 K C 0.041 176.856 176.600 0.358 0.000 1.065 89 K CA 0.178 56.620 56.287 0.257 0.000 1.000 89 K CB 1.033 33.628 32.500 0.159 0.000 1.283 89 K HN 0.860 nan 8.250 nan 0.000 0.491 90 G N 2.236 111.196 108.800 0.267 0.000 2.166 90 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 90 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 90 G C 0.618 175.671 174.900 0.254 0.000 0.986 90 G CA 0.414 45.681 45.100 0.278 0.000 0.683 90 G HN 1.571 nan 8.290 nan 0.000 0.527 91 G N -2.235 106.680 108.800 0.192 0.000 2.215 91 G HA2 0.094 4.054 3.960 0.000 0.000 0.198 91 G HA3 0.094 4.054 3.960 0.000 0.000 0.198 91 G C -0.120 174.626 174.900 -0.257 0.000 1.047 91 G CA 0.074 45.135 45.100 -0.065 0.000 0.747 91 G HN 1.245 nan 8.290 nan 0.000 0.495 92 F N -0.974 119.155 119.950 0.298 0.000 2.556 92 F HA 0.623 5.150 4.527 0.000 0.000 0.314 92 F C 1.227 177.094 175.800 0.111 0.000 1.106 92 F CA -1.290 56.834 58.000 0.208 0.000 0.911 92 F CB 1.442 40.498 39.000 0.093 0.000 1.190 92 F HN -0.110 nan 8.300 nan 0.000 0.448 93 R N 0.775 121.346 120.500 0.119 0.000 2.249 93 R HA -0.024 4.316 4.340 0.000 0.000 0.230 93 R C -0.067 176.092 176.300 -0.236 0.000 1.121 93 R CA 0.525 56.452 56.100 -0.288 0.000 0.997 93 R CB -0.236 29.995 30.300 -0.114 0.000 0.867 93 R HN 0.595 nan 8.270 nan 0.000 0.465 94 V N 1.945 121.837 119.914 -0.037 0.000 5.406 94 V HA -0.205 3.915 4.120 0.000 0.000 0.323 94 V C -0.122 175.944 176.094 -0.048 0.000 0.668 94 V CA 1.173 63.452 62.300 -0.036 0.000 1.227 94 V CB -1.810 29.974 31.823 -0.064 0.000 1.455 94 V HN 0.291 nan 8.190 nan 0.000 0.456 95 T N 4.052 118.602 114.554 -0.007 0.000 2.933 95 T HA 0.304 4.654 4.350 0.000 0.000 0.263 95 T C 0.911 175.611 174.700 -0.000 0.000 0.925 95 T CA 0.653 62.753 62.100 0.000 0.000 1.156 95 T CB -0.093 68.795 68.868 0.033 0.000 0.916 95 T HN 1.046 nan 8.240 nan 0.000 0.601 96 T N 1.795 116.337 114.554 -0.019 0.000 2.788 96 T HA 0.251 4.601 4.350 0.000 0.000 0.280 96 T C -1.649 173.042 174.700 -0.014 0.000 0.984 96 T CA -1.998 60.092 62.100 -0.016 0.000 0.972 96 T CB 0.604 69.457 68.868 -0.025 0.000 1.039 96 T HN 0.017 nan 8.240 nan 0.000 0.530 97 P HA -0.092 nan 4.420 nan 0.000 0.217 97 P C 1.377 178.667 177.300 -0.017 0.000 1.148 97 P CA 1.013 64.099 63.100 -0.022 0.000 0.828 97 P CB 0.088 31.775 31.700 -0.023 0.000 0.783 98 E N -0.582 119.610 120.200 -0.015 0.000 2.216 98 E HA -0.089 4.261 4.350 0.000 0.000 0.192 98 E C 1.567 178.162 176.600 -0.008 0.000 0.988 98 E CA 0.734 57.128 56.400 -0.011 0.000 0.834 98 E CB -0.049 29.644 29.700 -0.011 0.000 0.772 98 E HN 0.018 nan 8.360 nan 0.000 0.479 99 V N 1.133 121.040 119.914 -0.012 0.000 2.535 99 V HA -0.177 3.943 4.120 0.000 0.000 0.246 99 V C 2.342 178.438 176.094 0.004 0.000 1.045 99 V CA 1.010 63.305 62.300 -0.008 0.000 1.058 99 V CB -0.342 31.468 31.823 -0.021 0.000 0.689 99 V HN 0.286 nan 8.190 nan 0.000 0.461 100 L N 0.792 122.016 121.223 0.001 0.000 2.012 100 L HA -0.231 4.109 4.340 0.000 0.000 0.210 100 L C 1.965 178.840 176.870 0.008 0.000 1.073 100 L CA 2.320 57.163 54.840 0.005 0.000 0.748 100 L CB -0.742 41.309 42.059 -0.014 0.000 0.891 100 L HN 0.304 nan 8.230 nan 0.000 0.431 101 D N -1.129 119.272 120.400 0.003 0.000 2.133 101 D HA -0.198 4.442 4.640 0.000 0.000 0.195 101 D C 2.182 178.497 176.300 0.026 0.000 0.997 101 D CA 1.723 55.730 54.000 0.010 0.000 0.840 101 D CB -0.046 40.757 40.800 0.005 0.000 0.947 101 D HN 0.280 nan 8.370 nan 0.000 0.452 102 V N 0.509 120.438 119.914 0.023 0.000 2.379 102 V HA -0.160 3.960 4.120 0.000 0.000 0.245 102 V C 2.354 178.475 176.094 0.046 0.000 1.044 102 V CA 1.544 63.862 62.300 0.031 0.000 1.036 102 V CB -0.812 31.025 31.823 0.023 0.000 0.664 102 V HN 0.216 nan 8.190 nan 0.000 0.453 103 A N 0.511 123.357 122.820 0.044 0.000 1.851 103 A HA -0.195 4.125 4.320 0.000 0.000 0.216 103 A C 1.823 179.456 177.584 0.081 0.000 1.195 103 A CA 1.498 53.571 52.037 0.059 0.000 0.622 103 A CB -0.458 18.572 19.000 0.051 0.000 0.831 103 A HN 0.537 nan 8.150 nan 0.000 0.444 107 L N -0.097 121.241 121.223 0.191 0.000 1.989 107 L HA -0.172 4.168 4.340 0.000 0.000 0.211 107 L C 2.218 179.334 176.870 0.410 0.000 1.071 107 L CA 2.837 57.867 54.840 0.316 0.000 0.749 107 L CB -0.440 41.789 42.059 0.283 0.000 0.890 107 L HN 0.472 nan 8.230 nan 0.000 0.431 108 F N -0.032 120.011 119.950 0.156 0.000 2.147 108 F HA -0.016 4.511 4.527 0.000 0.000 0.291 108 F C 2.210 178.064 175.800 0.090 0.000 1.093 108 F CA 0.925 59.007 58.000 0.136 0.000 1.263 108 F CB -0.074 38.979 39.000 0.089 0.000 1.036 108 F HN 0.001 nan 8.300 nan 0.000 0.481 109 G N -0.993 107.851 108.800 0.073 0.000 2.920 109 G HA2 -0.041 3.919 3.960 0.000 0.000 0.208 109 G HA3 -0.041 3.919 3.960 0.000 0.000 0.208 109 G C 0.957 175.832 174.900 -0.042 0.000 1.159 109 G CA 0.542 45.605 45.100 -0.063 0.000 0.784 109 G HN 0.448 nan 8.290 nan 0.000 0.535 110 Q N -1.460 118.339 119.800 -0.001 0.000 2.258 110 Q HA 0.094 4.434 4.340 0.000 0.000 0.173 110 Q C 2.291 178.277 176.000 -0.024 0.000 0.618 110 Q CA 0.152 55.950 55.803 -0.009 0.000 0.841 110 Q CB -0.005 28.741 28.738 0.013 0.000 1.177 110 Q HN 0.050 nan 8.270 nan 0.000 0.441 111 V N 1.184 121.090 119.914 -0.012 0.000 2.252 111 V HA -0.230 3.890 4.120 0.000 0.000 0.249 111 V C 2.247 178.203 176.094 -0.230 0.000 1.056 111 V CA 2.323 64.564 62.300 -0.097 0.000 1.022 111 V CB -1.232 30.541 31.823 -0.083 0.000 0.641 111 V HN 0.645 nan 8.190 nan 0.000 0.445 112 G N -0.253 108.417 108.800 -0.217 0.000 2.418 112 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 112 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 112 G C 1.696 176.558 174.900 -0.063 0.000 1.158 112 G CA 0.486 45.508 45.100 -0.130 0.000 0.771 112 G HN 0.312 nan 8.290 nan 0.000 0.545 113 R N 0.728 121.179 120.500 -0.081 0.000 2.096 113 R HA -0.070 4.270 4.340 0.000 0.000 0.240 113 R C 2.445 178.719 176.300 -0.044 0.000 1.139 113 R CA 1.272 57.324 56.100 -0.080 0.000 0.952 113 R CB -0.780 29.466 30.300 -0.090 0.000 0.854 113 R HN 0.418 nan 8.270 nan 0.000 0.436 114 E N 1.006 121.184 120.200 -0.038 0.000 2.048 114 E HA -0.221 4.129 4.350 0.000 0.000 0.202 114 E C 2.225 178.829 176.600 0.006 0.000 1.021 114 E CA 0.985 57.379 56.400 -0.010 0.000 0.825 114 E CB -0.570 29.130 29.700 0.000 0.000 0.756 114 E HN 0.302 nan 8.360 nan 0.000 0.454 115 L N 0.793 122.013 121.223 -0.005 0.000 1.989 115 L HA -0.204 4.136 4.340 0.000 0.000 0.211 115 L C 2.601 179.487 176.870 0.028 0.000 1.071 115 L CA 1.079 55.920 54.840 0.002 0.000 0.749 115 L CB -0.271 41.768 42.059 -0.033 0.000 0.890 115 L HN 0.007 nan 8.230 nan 0.000 0.431 116 V N 0.214 120.144 119.914 0.027 0.000 2.252 116 V HA -0.356 3.764 4.120 0.000 0.000 0.249 116 V C 2.212 178.325 176.094 0.030 0.000 1.056 116 V CA 2.234 64.557 62.300 0.039 0.000 1.022 116 V CB -0.880 30.955 31.823 0.021 0.000 0.641 116 V HN 0.540 nan 8.190 nan 0.000 0.445 117 N N -0.067 118.639 118.700 0.010 0.000 2.223 117 N HA -0.109 4.631 4.740 0.000 0.000 0.185 117 N C 1.828 177.348 175.510 0.018 0.000 1.016 117 N CA 1.307 54.358 53.050 0.002 0.000 0.863 117 N CB -0.276 38.205 38.487 -0.011 0.000 0.983 117 N HN 0.416 nan 8.380 nan 0.000 0.429 118 L N 0.766 122.013 121.223 0.041 0.000 2.056 118 L HA -0.099 4.241 4.340 0.000 0.000 0.207 118 L C 2.128 179.079 176.870 0.134 0.000 1.078 118 L CA 0.689 55.572 54.840 0.072 0.000 0.749 118 L CB -0.215 41.896 42.059 0.086 0.000 0.901 118 L HN 0.093 nan 8.230 nan 0.000 0.433 119 I N -0.112 120.537 120.570 0.132 0.000 2.163 119 I HA -0.237 3.933 4.170 0.000 0.000 0.240 119 I C 1.669 177.918 176.117 0.220 0.000 1.081 119 I CA 1.296 62.715 61.300 0.198 0.000 1.353 119 I CB -1.333 36.750 38.000 0.139 0.000 1.054 119 I HN 0.330 nan 8.210 nan 0.000 0.407 120 N N 1.655 120.405 118.700 0.084 0.000 2.626 120 N HA -0.032 4.708 4.740 0.000 0.000 0.193 120 N C 1.487 176.951 175.510 -0.077 0.000 1.213 120 N CA 0.706 53.737 53.050 -0.031 0.000 0.914 120 N CB -0.114 38.346 38.487 -0.046 0.000 0.994 120 N HN 0.348 nan 8.380 nan 0.000 0.447 121 A N -0.383 122.404 122.820 -0.054 0.000 2.208 121 A HA -0.026 4.294 4.320 0.000 0.000 0.209 121 A C 1.254 178.622 177.584 -0.360 0.000 1.161 121 A CA 0.586 52.502 52.037 -0.202 0.000 0.782 121 A CB -0.159 18.698 19.000 -0.238 0.000 0.816 121 A HN 0.351 nan 8.150 nan 0.000 0.477 122 H N -1.345 117.693 119.070 -0.053 0.000 2.874 122 H HA 0.355 4.911 4.556 0.000 0.000 0.264 122 H C 0.922 176.108 175.328 -0.237 0.000 1.007 122 H CA 0.803 56.838 56.048 -0.022 0.000 1.207 122 H CB 1.001 30.854 29.762 0.152 0.000 1.487 122 H HN 0.532 nan 8.280 nan 0.000 0.505 123 G N 1.056 109.577 108.800 -0.465 0.000 2.336 123 G HA2 0.011 3.971 3.960 0.000 0.000 0.300 123 G HA3 0.011 3.971 3.960 0.000 0.000 0.300 123 G C -3.018 171.314 174.900 -0.946 0.000 1.375 123 G CA -1.123 43.434 45.100 -0.905 0.000 0.885 123 G HN -0.259 nan 8.290 nan 0.000 0.599 124 P HA 0.252 nan 4.420 nan 0.000 0.235 124 P C -0.215 177.049 177.300 -0.059 0.000 1.765 124 P CA 0.283 63.239 63.100 -0.240 0.000 1.034 124 P CB -0.725 30.914 31.700 -0.102 0.000 1.984 125 Y N 0.672 120.994 120.300 0.036 0.000 2.331 125 Y HA 0.315 4.865 4.550 0.000 0.000 0.282 125 Y C 1.641 177.563 175.900 0.038 0.000 1.140 125 Y CA -0.790 57.331 58.100 0.035 0.000 1.198 125 Y CB -0.572 37.910 38.460 0.035 0.000 1.159 125 Y HN -0.025 nan 8.280 nan 0.000 0.512 126 A N 1.520 124.471 122.820 0.218 0.000 2.540 126 A HA 0.380 4.700 4.320 0.000 0.000 0.239 126 A C -0.588 177.060 177.584 0.106 0.000 1.061 126 A CA 0.249 52.370 52.037 0.141 0.000 0.758 126 A CB -0.136 18.934 19.000 0.116 0.000 0.991 126 A HN 0.136 nan 8.150 nan 0.000 0.502 127 V N 2.463 122.444 119.914 0.112 0.000 2.612 127 V HA 0.534 4.654 4.120 0.000 0.000 0.301 127 V C 0.645 176.826 176.094 0.144 0.000 1.059 127 V CA -0.135 62.229 62.300 0.106 0.000 0.886 127 V CB 1.800 33.683 31.823 0.099 0.000 1.007 127 V HN 1.286 nan 8.190 nan 0.000 0.426 128 G N 5.740 114.632 108.800 0.154 0.000 2.372 128 G HA2 0.695 4.655 3.960 0.000 0.000 0.283 128 G HA3 0.695 4.655 3.960 0.000 0.000 0.283 128 G C -0.577 174.579 174.900 0.427 0.000 1.177 128 G CA -0.177 45.087 45.100 0.274 0.000 0.842 128 G HN 0.760 nan 8.290 nan 0.000 0.503 129 I N -0.433 120.398 120.570 0.434 0.000 3.004 129 I HA 0.806 4.976 4.170 0.000 0.000 0.305 129 I C -0.360 175.767 176.117 0.017 0.000 1.312 129 I CA -0.948 60.492 61.300 0.233 0.000 0.992 129 I CB 1.489 39.567 38.000 0.130 0.000 1.282 129 I HN 0.644 nan 8.210 nan 0.000 0.449 130 T N -0.988 113.392 114.554 -0.291 0.000 2.858 130 T HA 0.594 4.944 4.350 0.000 0.000 0.285 130 T C 0.923 175.278 174.700 -0.576 0.000 1.052 130 T CA -0.067 61.808 62.100 -0.375 0.000 1.009 130 T CB 1.327 69.828 68.868 -0.612 0.000 1.241 130 T HN 1.023 nan 8.240 nan 0.000 0.542 131 G N -0.485 107.717 108.800 -0.997 0.000 2.559 131 G HA2 -0.022 3.938 3.960 0.000 0.000 0.216 131 G HA3 -0.022 3.938 3.960 0.000 0.000 0.216 131 G C 1.004 175.487 174.900 -0.695 0.000 1.126 131 G CA 0.507 44.643 45.100 -1.605 0.000 0.778 131 G HN 0.858 nan 8.290 nan 0.000 0.543 132 E N 0.520 120.436 120.200 -0.474 0.000 2.072 132 E HA -0.033 4.317 4.350 0.000 0.000 0.190 132 E C 0.057 176.518 176.600 -0.232 0.000 0.982 132 E CA 0.448 56.669 56.400 -0.299 0.000 0.803 132 E CB -0.016 29.524 29.700 -0.266 0.000 0.755 132 E HN 0.407 nan 8.360 nan 0.000 0.453 133 D N 0.278 120.536 120.400 -0.236 0.000 2.412 133 D HA 0.198 4.838 4.640 0.000 0.000 0.257 133 D C 0.190 176.424 176.300 -0.110 0.000 1.217 133 D CA 0.806 54.727 54.000 -0.131 0.000 0.897 133 D CB 0.682 41.434 40.800 -0.081 0.000 1.132 133 D HN 0.251 nan 8.370 nan 0.000 0.493 134 A N 3.871 126.648 122.820 -0.072 0.000 2.799 134 A HA -0.405 3.915 4.320 0.000 0.000 0.274 134 A C 0.959 178.502 177.584 -0.069 0.000 1.393 134 A CA 1.344 53.350 52.037 -0.052 0.000 0.909 134 A CB -2.153 16.831 19.000 -0.027 0.000 1.012 134 A HN 0.781 nan 8.150 nan 0.000 0.653 135 Q N -2.974 116.757 119.800 -0.114 0.000 2.451 135 Q HA -0.261 4.079 4.340 0.000 0.000 0.305 135 Q C 0.866 176.797 176.000 -0.115 0.000 1.345 135 Q CA 0.798 56.523 55.803 -0.129 0.000 0.854 135 Q CB -1.826 26.870 28.738 -0.071 0.000 1.162 135 Q HN 0.840 nan 8.270 nan 0.000 0.440 136 L N -0.585 120.539 121.223 -0.164 0.000 2.129 136 L HA -0.106 4.234 4.340 0.000 0.000 0.212 136 L C 0.823 177.761 176.870 0.112 0.000 1.087 136 L CA 1.554 56.372 54.840 -0.036 0.000 0.757 136 L CB -0.148 41.908 42.059 -0.006 0.000 0.896 136 L HN 0.465 nan 8.230 nan 0.000 0.434 137 F N -3.030 116.910 119.950 -0.017 0.000 2.639 137 F HA 0.435 4.962 4.527 0.000 0.000 0.320 137 F C -0.215 175.578 175.800 -0.011 0.000 1.128 137 F CA -1.437 56.555 58.000 -0.012 0.000 1.037 137 F CB 0.133 39.126 39.000 -0.012 0.000 1.288 137 F HN -0.224 nan 8.300 nan 0.000 0.463 138 T N 0.307 114.958 114.554 0.162 0.000 2.862 138 T HA 0.924 5.274 4.350 0.000 0.000 0.276 138 T C -0.232 174.565 174.700 0.162 0.000 0.974 138 T CA -0.163 61.995 62.100 0.098 0.000 0.966 138 T CB 1.680 70.583 68.868 0.058 0.000 1.072 138 T HN 1.501 nan 8.240 nan 0.000 0.538 139 A N 0.408 123.304 122.820 0.127 0.000 2.469 139 A HA 0.774 5.094 4.320 0.000 0.000 0.299 139 A C -0.433 177.176 177.584 0.041 0.000 1.098 139 A CA -0.827 51.275 52.037 0.108 0.000 0.737 139 A CB 1.677 20.767 19.000 0.149 0.000 1.312 139 A HN 1.667 nan 8.150 nan 0.000 0.414 140 V N -0.699 119.193 119.914 -0.037 0.000 2.487 140 V HA 0.756 4.876 4.120 0.000 0.000 0.298 140 V C -0.040 175.929 176.094 -0.209 0.000 1.028 140 V CA -1.043 61.204 62.300 -0.088 0.000 0.860 140 V CB 1.097 32.891 31.823 -0.048 0.000 0.991 140 V HN 0.978 nan 8.190 nan 0.000 0.427 141 R N 3.793 124.106 120.500 -0.311 0.000 2.494 141 R HA 0.175 4.515 4.340 0.000 0.000 0.291 141 R C 0.256 176.436 176.300 -0.200 0.000 0.953 141 R CA 0.727 56.597 56.100 -0.382 0.000 1.098 141 R CB 0.083 30.231 30.300 -0.254 0.000 0.911 141 R HN 1.035 nan 8.270 nan 0.000 0.407 142 R N 1.569 121.961 120.500 -0.180 0.000 2.740 142 R HA 0.639 4.979 4.340 0.000 0.000 0.282 142 R C -1.246 174.984 176.300 -0.116 0.000 0.969 142 R CA -0.721 55.308 56.100 -0.119 0.000 0.918 142 R CB 1.700 31.943 30.300 -0.096 0.000 1.175 142 R HN 0.669 nan 8.270 nan 0.000 0.464 143 S N 1.293 116.928 115.700 -0.108 0.000 2.568 143 S HA 0.609 5.079 4.470 0.000 0.000 0.302 143 S C 0.181 174.686 174.600 -0.159 0.000 1.082 143 S CA -0.834 57.287 58.200 -0.131 0.000 1.009 143 S CB 1.771 64.908 63.200 -0.104 0.000 1.069 143 S HN 0.414 nan 8.310 nan 0.000 0.500 144 V N 0.972 120.733 119.914 -0.256 0.000 3.556 144 V HA 0.594 4.714 4.120 0.000 0.000 0.292 144 V C 0.297 176.271 176.094 -0.200 0.000 1.030 144 V CA -0.764 61.354 62.300 -0.303 0.000 1.009 144 V CB 1.117 32.508 31.823 -0.720 0.000 1.242 144 V HN 1.026 nan 8.190 nan 0.000 0.431 145 T N 0.702 115.174 114.554 -0.137 0.000 2.847 145 T HA 0.495 4.845 4.350 0.000 0.000 0.291 145 T C -0.433 174.264 174.700 -0.005 0.000 0.998 145 T CA -0.263 61.803 62.100 -0.057 0.000 0.967 145 T CB 1.285 70.140 68.868 -0.021 0.000 0.954 145 T HN 0.420 nan 8.240 nan 0.000 0.441 146 V N 2.650 122.566 119.914 0.005 0.000 2.611 146 V HA 0.243 4.363 4.120 0.000 0.000 0.286 146 V C 0.040 176.156 176.094 0.037 0.000 1.118 146 V CA -0.890 61.442 62.300 0.054 0.000 1.334 146 V CB -0.677 31.192 31.823 0.078 0.000 1.555 146 V HN 1.041 nan 8.190 nan 0.000 0.594 147 D N 1.469 121.887 120.400 0.029 0.000 2.772 147 D HA -0.152 4.488 4.640 0.000 0.000 0.233 147 D C 0.726 177.034 176.300 0.013 0.000 1.143 147 D CA 1.417 55.429 54.000 0.021 0.000 0.700 147 D CB -0.992 39.822 40.800 0.025 0.000 1.076 147 D HN 1.014 nan 8.370 nan 0.000 0.430 148 G N -0.978 107.826 108.800 0.005 0.000 3.411 148 G HA2 0.227 4.187 3.960 0.000 0.000 0.241 148 G HA3 0.227 4.187 3.960 0.000 0.000 0.241 148 G C 0.773 175.665 174.900 -0.013 0.000 3.906 148 G CA -0.197 44.903 45.100 -0.001 0.000 0.435 148 G HN 0.159 nan 8.290 nan 0.000 0.284 149 V N 0.537 120.439 119.914 -0.020 0.000 2.418 149 V HA -0.277 3.843 4.120 0.000 0.000 0.258 149 V C 2.541 178.606 176.094 -0.047 0.000 1.088 149 V CA 2.348 64.626 62.300 -0.038 0.000 1.091 149 V CB -0.766 31.036 31.823 -0.034 0.000 0.669 149 V HN 1.474 nan 8.190 nan 0.000 0.461 150 A N 1.586 124.386 122.820 -0.032 0.000 3.052 150 A HA 0.309 4.629 4.320 0.000 0.000 0.285 150 A C 0.825 178.387 177.584 -0.037 0.000 1.928 150 A CA 0.964 52.982 52.037 -0.031 0.000 1.453 150 A CB -1.167 17.822 19.000 -0.018 0.000 0.970 150 A HN 0.722 nan 8.150 nan 0.000 0.603 151 T N -0.772 113.746 114.554 -0.061 0.000 3.103 151 T HA 0.208 4.558 4.350 0.000 0.000 0.352 151 T C -0.673 173.973 174.700 -0.091 0.000 1.048 151 T CA -0.545 61.511 62.100 -0.074 0.000 1.175 151 T CB 0.929 69.732 68.868 -0.109 0.000 1.029 151 T HN 0.467 nan 8.240 nan 0.000 0.498 152 D N 4.076 124.442 120.400 -0.057 0.000 2.545 152 D HA 0.030 4.670 4.640 0.000 0.000 0.227 152 D C 1.163 177.435 176.300 -0.048 0.000 1.150 152 D CA -0.455 53.515 54.000 -0.051 0.000 1.046 152 D CB 0.196 40.980 40.800 -0.026 0.000 1.098 152 D HN 0.824 nan 8.370 nan 0.000 0.502 153 I N 0.300 120.821 120.570 -0.082 0.000 3.443 153 I HA 0.230 4.400 4.170 0.000 0.000 0.312 153 I C 0.969 177.075 176.117 -0.019 0.000 1.155 153 I CA -0.185 61.080 61.300 -0.059 0.000 1.210 153 I CB -0.626 37.295 38.000 -0.131 0.000 0.999 153 I HN 0.355 nan 8.210 nan 0.000 0.537 154 G N 1.688 110.482 108.800 -0.009 0.000 2.568 154 G HA2 -0.230 3.730 3.960 0.000 0.000 0.222 154 G HA3 -0.230 3.730 3.960 0.000 0.000 0.222 154 G C -0.274 174.663 174.900 0.061 0.000 1.321 154 G CA -0.295 44.816 45.100 0.019 0.000 0.893 154 G HN 0.322 nan 8.290 nan 0.000 0.569 155 L N 0.828 122.115 121.223 0.107 0.000 2.511 155 L HA 0.372 4.712 4.340 0.000 0.000 0.239 155 L C 0.327 177.364 176.870 0.277 0.000 1.400 155 L CA -0.260 54.744 54.840 0.274 0.000 1.226 155 L CB -0.604 41.533 42.059 0.129 0.000 1.475 155 L HN 0.369 nan 8.230 nan 0.000 0.428 156 V N -0.151 119.828 119.914 0.110 0.000 2.715 156 V HA 0.915 5.035 4.120 0.000 0.000 0.310 156 V C 0.517 176.546 176.094 -0.109 0.000 1.054 156 V CA -0.508 61.810 62.300 0.029 0.000 0.928 156 V CB 1.811 33.638 31.823 0.007 0.000 1.007 156 V HN 0.522 nan 8.190 nan 0.000 0.437 157 G N 1.922 110.671 108.800 -0.085 0.000 2.606 157 G HA2 0.573 4.533 3.960 0.000 0.000 0.300 157 G HA3 0.573 4.533 3.960 0.000 0.000 0.300 157 G C -2.137 172.729 174.900 -0.056 0.000 1.360 157 G CA -0.549 44.462 45.100 -0.147 0.000 0.783 157 G HN 0.511 nan 8.290 nan 0.000 0.484 158 D N -0.591 119.775 120.400 -0.056 0.000 2.350 158 D HA 0.449 5.089 4.640 0.000 0.000 0.238 158 D C -0.041 176.259 176.300 -0.001 0.000 0.989 158 D CA -0.385 53.599 54.000 -0.026 0.000 0.921 158 D CB 2.531 43.310 40.800 -0.034 0.000 1.297 158 D HN 0.170 nan 8.370 nan 0.000 0.490 159 V N 2.065 121.976 119.914 -0.006 0.000 2.450 159 V HA -0.056 4.064 4.120 0.000 0.000 0.281 159 V C 1.073 177.176 176.094 0.015 0.000 1.019 159 V CA 0.425 62.732 62.300 0.012 0.000 1.062 159 V CB 0.855 32.618 31.823 -0.101 0.000 0.979 159 V HN 0.547 nan 8.190 nan 0.000 0.477 160 D N 3.838 124.269 120.400 0.051 0.000 2.278 160 D HA 0.035 4.675 4.640 0.000 0.000 0.228 160 D C 0.791 177.114 176.300 0.039 0.000 1.020 160 D CA 1.077 55.097 54.000 0.034 0.000 0.922 160 D CB 0.414 41.236 40.800 0.036 0.000 1.051 160 D HN 0.699 nan 8.370 nan 0.000 0.452 161 Q N -0.457 119.383 119.800 0.067 0.000 2.297 161 Q HA 0.654 4.994 4.340 0.000 0.000 0.268 161 Q C -1.245 174.822 176.000 0.112 0.000 1.045 161 Q CA -1.042 54.800 55.803 0.065 0.000 0.861 161 Q CB 3.274 32.043 28.738 0.052 0.000 1.344 161 Q HN -0.008 nan 8.270 nan 0.000 0.452 162 V N 0.824 120.792 119.914 0.089 0.000 2.760 162 V HA 0.245 4.365 4.120 0.000 0.000 0.309 162 V C -0.779 175.368 176.094 0.089 0.000 1.077 162 V CA -0.865 61.510 62.300 0.125 0.000 0.910 162 V CB 1.932 33.793 31.823 0.063 0.000 1.008 162 V HN 0.820 nan 8.190 nan 0.000 0.424 163 N N 1.934 120.696 118.700 0.104 0.000 3.188 163 N HA 0.038 4.779 4.740 0.000 0.000 0.279 163 N C 1.525 177.070 175.510 0.058 0.000 1.213 163 N CA 0.432 53.521 53.050 0.064 0.000 1.138 163 N CB 0.671 39.189 38.487 0.052 0.000 1.417 163 N HN 0.943 nan 8.380 nan 0.000 0.526 164 T N -0.574 114.006 114.554 0.044 0.000 2.778 164 T HA -0.228 4.122 4.350 0.000 0.000 0.269 164 T C 1.793 176.507 174.700 0.023 0.000 1.050 164 T CA 1.319 63.438 62.100 0.032 0.000 1.137 164 T CB -0.172 68.708 68.868 0.021 0.000 0.860 164 T HN 0.376 nan 8.240 nan 0.000 0.468 165 A N 2.740 125.572 122.820 0.020 0.000 1.835 165 A HA 0.423 4.743 4.320 0.000 0.000 0.215 165 A C 2.028 179.619 177.584 0.012 0.000 1.199 165 A CA 1.345 53.390 52.037 0.012 0.000 0.615 165 A CB -1.555 17.452 19.000 0.012 0.000 0.838 165 A HN 1.008 nan 8.150 nan 0.000 0.444 169 D N 0.687 121.069 120.400 -0.031 0.000 2.162 169 D HA -0.010 4.630 4.640 0.000 0.000 0.203 169 D C 2.169 178.449 176.300 -0.033 0.000 0.967 169 D CA 1.131 55.114 54.000 -0.029 0.000 0.840 169 D CB 0.301 41.096 40.800 -0.008 0.000 0.972 169 D HN 0.186 nan 8.370 nan 0.000 0.482 170 L N 0.300 121.511 121.223 -0.020 0.000 2.005 170 L HA -0.139 4.201 4.340 0.000 0.000 0.207 170 L C 2.467 179.313 176.870 -0.040 0.000 1.072 170 L CA 0.913 55.748 54.840 -0.008 0.000 0.744 170 L CB -0.478 41.594 42.059 0.021 0.000 0.895 170 L HN 0.070 nan 8.230 nan 0.000 0.433 171 V N -2.893 116.969 119.914 -0.088 0.000 2.594 171 V HA -0.193 3.927 4.120 0.000 0.000 0.253 171 V C 2.452 178.363 176.094 -0.305 0.000 1.069 171 V CA 1.506 63.693 62.300 -0.188 0.000 1.082 171 V CB -1.368 30.291 31.823 -0.273 0.000 0.680 171 V HN 0.354 nan 8.190 nan 0.000 0.469 172 A N 0.854 123.541 122.820 -0.220 0.000 1.897 172 A HA 0.241 4.561 4.320 0.000 0.000 0.215 172 A C 2.352 179.891 177.584 -0.076 0.000 1.181 172 A CA 1.658 53.593 52.037 -0.170 0.000 0.620 172 A CB -0.903 18.035 19.000 -0.103 0.000 0.821 172 A HN 0.951 nan 8.150 nan 0.000 0.443 173 A N -1.623 121.171 122.820 -0.042 0.000 2.239 173 A HA 0.379 4.699 4.320 0.000 0.000 0.209 173 A C 1.762 179.358 177.584 0.021 0.000 1.171 173 A CA 1.293 53.329 52.037 -0.002 0.000 0.768 173 A CB -1.052 17.954 19.000 0.010 0.000 0.790 173 A HN 1.912 nan 8.150 nan 0.000 0.478 174 G N -1.154 107.650 108.800 0.007 0.000 2.141 174 G HA2 -0.211 3.749 3.960 0.000 0.000 0.242 174 G HA3 -0.211 3.749 3.960 0.000 0.000 0.242 174 G C 0.137 175.077 174.900 0.066 0.000 0.982 174 G CA 0.093 45.217 45.100 0.039 0.000 0.662 174 G HN 0.476 nan 8.290 nan 0.000 0.527 175 R N -0.170 120.365 120.500 0.059 0.000 2.500 175 R HA 0.656 4.996 4.340 0.000 0.000 0.277 175 R C 0.431 176.776 176.300 0.075 0.000 1.026 175 R CA -0.940 55.216 56.100 0.093 0.000 1.058 175 R CB 0.688 31.035 30.300 0.078 0.000 1.078 175 R HN 0.293 nan 8.270 nan 0.000 0.509 176 I N 4.347 124.979 120.570 0.104 0.000 2.388 176 I HA 0.201 4.371 4.170 0.000 0.000 0.281 176 I C -1.958 174.221 176.117 0.102 0.000 1.046 176 I CA -2.121 59.230 61.300 0.085 0.000 1.187 176 I CB 1.728 39.776 38.000 0.079 0.000 1.351 176 I HN 0.139 nan 8.210 nan 0.000 0.472 177 P HA 0.057 nan 4.420 nan 0.000 0.271 177 P C -0.469 176.919 177.300 0.148 0.000 1.220 177 P CA -0.017 63.156 63.100 0.121 0.000 0.768 177 P CB 1.565 33.331 31.700 0.109 0.000 0.848 178 V N 5.224 125.248 119.914 0.184 0.000 2.293 178 V HA 0.112 4.232 4.120 0.000 0.000 0.275 178 V C 0.521 176.785 176.094 0.283 0.000 1.021 178 V CA -0.687 61.755 62.300 0.238 0.000 0.815 178 V CB 1.421 33.387 31.823 0.238 0.000 1.025 178 V HN 0.284 nan 8.190 nan 0.000 0.448 179 V N 3.725 123.777 119.914 0.229 0.000 2.498 179 V HA 0.350 4.470 4.120 0.000 0.000 0.279 179 V C 0.569 176.679 176.094 0.028 0.000 1.048 179 V CA -0.056 62.353 62.300 0.182 0.000 0.967 179 V CB 1.599 33.514 31.823 0.153 0.000 0.988 179 V HN 0.825 nan 8.190 nan 0.000 0.473 180 S N 2.357 118.087 115.700 0.051 0.000 2.532 180 S HA 0.209 4.679 4.470 0.000 0.000 0.318 180 S C 0.612 175.205 174.600 -0.011 0.000 1.083 180 S CA -0.579 57.552 58.200 -0.116 0.000 1.131 180 S CB 0.823 64.140 63.200 0.195 0.000 0.973 180 S HN 1.004 nan 8.310 nan 0.000 0.468 181 T N 2.434 116.966 114.554 -0.037 0.000 3.042 181 T HA 0.123 4.473 4.350 0.000 0.000 0.220 181 T C -0.116 174.646 174.700 0.103 0.000 1.051 181 T CA 0.261 62.408 62.100 0.079 0.000 2.347 181 T CB -1.263 67.609 68.868 0.008 0.000 1.061 181 T HN 0.436 nan 8.240 nan 0.000 0.540 182 L N 1.932 123.227 121.223 0.121 0.000 2.528 182 L HA 0.725 5.065 4.340 0.000 0.000 0.267 182 L C -0.215 176.631 176.870 -0.040 0.000 0.961 182 L CA -0.926 53.932 54.840 0.030 0.000 0.866 182 L CB 1.850 43.873 42.059 -0.060 0.000 1.248 182 L HN 0.628 nan 8.230 nan 0.000 0.404 183 A N 4.146 126.979 122.820 0.021 0.000 2.454 183 A HA 1.004 5.324 4.320 0.000 0.000 0.302 183 A C -2.913 174.655 177.584 -0.027 0.000 1.079 183 A CA -1.765 50.226 52.037 -0.077 0.000 0.731 183 A CB 1.978 21.030 19.000 0.087 0.000 1.299 183 A HN 0.339 nan 8.150 nan 0.000 0.413 184 P HA 0.295 nan 4.420 nan 0.000 0.274 184 P C -0.865 176.464 177.300 0.049 0.000 1.231 184 P CA 0.066 63.137 63.100 -0.048 0.000 0.790 184 P CB 0.701 32.353 31.700 -0.080 0.000 0.951 185 D N 0.633 121.070 120.400 0.061 0.000 2.388 185 D HA 0.355 4.995 4.640 0.000 0.000 0.254 185 D C 1.159 177.496 176.300 0.061 0.000 1.111 185 D CA -0.531 53.558 54.000 0.148 0.000 0.993 185 D CB 0.823 41.756 40.800 0.221 0.000 1.118 185 D HN 0.225 nan 8.370 nan 0.000 0.502 186 A N 1.271 124.126 122.820 0.060 0.000 2.042 186 A HA -0.197 4.123 4.320 0.000 0.000 0.222 186 A C 1.288 178.882 177.584 0.017 0.000 1.167 186 A CA 2.078 54.133 52.037 0.030 0.000 0.649 186 A CB -0.568 18.448 19.000 0.026 0.000 0.809 186 A HN 0.702 nan 8.150 nan 0.000 0.457 187 D N -2.793 117.618 120.400 0.018 0.000 2.395 187 D HA 0.391 5.031 4.640 0.000 0.000 0.213 187 D C 1.137 177.427 176.300 -0.016 0.000 1.110 187 D CA 0.973 54.974 54.000 0.002 0.000 0.835 187 D CB 0.500 41.303 40.800 0.005 0.000 0.965 187 D HN 0.520 nan 8.370 nan 0.000 0.505 188 G N 0.009 108.796 108.800 -0.022 0.000 2.194 188 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 188 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 188 G C 0.407 175.256 174.900 -0.086 0.000 0.987 188 G CA -0.091 44.980 45.100 -0.048 0.000 0.635 188 G HN 0.255 nan 8.290 nan 0.000 0.520 189 V N 2.907 122.757 119.914 -0.107 0.000 2.390 189 V HA 0.307 4.427 4.120 0.000 0.000 0.260 189 V C 1.471 177.323 176.094 -0.403 0.000 1.043 189 V CA -0.166 62.001 62.300 -0.221 0.000 1.047 189 V CB 0.676 32.365 31.823 -0.222 0.000 1.066 189 V HN 0.378 nan 8.190 nan 0.000 0.481 190 V N 6.169 125.912 119.914 -0.286 0.000 2.928 190 V HA 0.046 4.166 4.120 0.000 0.000 0.307 190 V C 0.462 176.318 176.094 -0.397 0.000 1.105 190 V CA 0.372 62.523 62.300 -0.247 0.000 1.223 190 V CB -0.194 31.538 31.823 -0.151 0.000 0.930 190 V HN 0.786 nan 8.190 nan 0.000 0.499 191 H N 2.098 121.157 119.070 -0.018 0.000 2.894 191 H HA 0.396 4.952 4.556 0.000 0.000 0.368 191 H C -0.473 174.861 175.328 0.008 0.000 1.181 191 H CA -0.878 55.169 56.048 -0.002 0.000 1.146 191 H CB 1.947 31.712 29.762 0.005 0.000 1.839 191 H HN 0.576 nan 8.280 nan 0.000 0.557 192 N N 1.642 120.437 118.700 0.159 0.000 2.419 192 N HA 0.265 5.005 4.740 0.000 0.000 0.277 192 N C -0.712 174.853 175.510 0.092 0.000 1.006 192 N CA -0.236 52.873 53.050 0.099 0.000 0.923 192 N CB 0.570 39.103 38.487 0.076 0.000 1.140 192 N HN 0.443 nan 8.380 nan 0.000 0.488 193 I N 1.756 122.375 120.570 0.082 0.000 2.562 193 I HA 0.216 4.386 4.170 0.000 0.000 0.301 193 I C 0.839 176.977 176.117 0.034 0.000 1.003 193 I CA -1.015 60.320 61.300 0.058 0.000 1.127 193 I CB 1.460 39.504 38.000 0.073 0.000 1.304 193 I HN 0.445 nan 8.210 nan 0.000 0.446 194 N N 3.619 122.332 118.700 0.021 0.000 2.434 194 N HA 0.018 4.758 4.740 0.000 0.000 0.268 194 N C 0.803 176.311 175.510 -0.004 0.000 1.256 194 N CA 0.308 53.367 53.050 0.016 0.000 0.914 194 N CB 1.493 39.990 38.487 0.016 0.000 1.088 194 N HN 0.844 nan 8.380 nan 0.000 0.478 195 A N 4.810 127.628 122.820 -0.003 0.000 1.892 195 A HA -0.223 4.097 4.320 0.000 0.000 0.218 195 A C 1.678 179.250 177.584 -0.020 0.000 1.188 195 A CA 1.675 53.701 52.037 -0.018 0.000 0.631 195 A CB -0.325 18.672 19.000 -0.004 0.000 0.822 195 A HN 0.816 nan 8.150 nan 0.000 0.447 196 D N -0.550 119.844 120.400 -0.009 0.000 2.092 196 D HA -0.164 4.476 4.640 0.000 0.000 0.193 196 D C 2.357 178.644 176.300 -0.021 0.000 0.994 196 D CA 2.508 56.502 54.000 -0.010 0.000 0.828 196 D CB -0.751 40.047 40.800 -0.004 0.000 0.963 196 D HN 0.658 nan 8.370 nan 0.000 0.450 197 T N -0.349 114.192 114.554 -0.023 0.000 2.777 197 T HA -0.027 4.323 4.350 0.000 0.000 0.266 197 T C 2.173 176.837 174.700 -0.061 0.000 1.040 197 T CA 1.648 63.728 62.100 -0.033 0.000 1.141 197 T CB -0.365 68.488 68.868 -0.025 0.000 0.868 197 T HN 0.102 nan 8.240 nan 0.000 0.444 198 A N 2.184 124.957 122.820 -0.078 0.000 1.883 198 A HA 0.261 4.581 4.320 0.000 0.000 0.217 198 A C 2.892 180.379 177.584 -0.162 0.000 1.186 198 A CA 2.180 54.127 52.037 -0.149 0.000 0.624 198 A CB -1.536 17.369 19.000 -0.158 0.000 0.822 198 A HN 0.824 nan 8.150 nan 0.000 0.444 199 A N -0.201 122.560 122.820 -0.099 0.000 1.940 199 A HA 0.087 4.407 4.320 0.000 0.000 0.219 199 A C 2.495 180.043 177.584 -0.059 0.000 1.176 199 A CA 2.323 54.320 52.037 -0.067 0.000 0.631 199 A CB -0.999 17.991 19.000 -0.017 0.000 0.814 199 A HN 1.113 nan 8.150 nan 0.000 0.446 200 A N -0.311 122.478 122.820 -0.052 0.000 1.898 200 A HA 0.208 4.528 4.320 0.000 0.000 0.216 200 A C 2.508 180.058 177.584 -0.056 0.000 1.181 200 A CA 1.985 53.998 52.037 -0.040 0.000 0.620 200 A CB -1.003 17.978 19.000 -0.032 0.000 0.819 200 A HN 1.028 nan 8.150 nan 0.000 0.442 201 A N 0.120 122.889 122.820 -0.085 0.000 1.845 201 A HA -0.065 4.255 4.320 0.000 0.000 0.215 201 A C 2.355 179.875 177.584 -0.106 0.000 1.195 201 A CA 2.583 54.562 52.037 -0.097 0.000 0.616 201 A CB -1.427 17.493 19.000 -0.133 0.000 0.832 201 A HN 1.182 nan 8.150 nan 0.000 0.443 202 V N -2.226 117.594 119.914 -0.157 0.000 2.490 202 V HA -0.058 4.062 4.120 0.000 0.000 0.250 202 V C 2.493 178.551 176.094 -0.061 0.000 1.061 202 V CA 1.832 64.051 62.300 -0.134 0.000 1.064 202 V CB -1.592 30.119 31.823 -0.186 0.000 0.670 202 V HN 0.565 nan 8.190 nan 0.000 0.461 203 A N 0.790 123.582 122.820 -0.048 0.000 1.858 203 A HA -0.266 4.054 4.320 0.000 0.000 0.216 203 A C 2.361 179.940 177.584 -0.010 0.000 1.190 203 A CA 2.159 54.186 52.037 -0.016 0.000 0.617 203 A CB -0.762 18.233 19.000 -0.008 0.000 0.827 203 A HN 0.735 nan 8.150 nan 0.000 0.443 204 E N -0.111 120.079 120.200 -0.017 0.000 2.051 204 E HA -0.125 4.225 4.350 0.000 0.000 0.192 204 E C 2.128 178.724 176.600 -0.007 0.000 0.991 204 E CA 1.155 57.549 56.400 -0.010 0.000 0.799 204 E CB -0.316 29.375 29.700 -0.015 0.000 0.748 204 E HN 0.493 nan 8.360 nan 0.000 0.449 205 A N 1.191 124.002 122.820 -0.015 0.000 1.908 205 A HA -0.147 4.173 4.320 0.000 0.000 0.218 205 A C 2.171 179.757 177.584 0.002 0.000 1.181 205 A CA 1.339 53.372 52.037 -0.007 0.000 0.627 205 A CB -0.611 18.381 19.000 -0.013 0.000 0.818 205 A HN 0.360 nan 8.150 nan 0.000 0.445 206 L N -0.989 120.235 121.223 0.002 0.000 2.599 206 L HA 0.178 4.518 4.340 0.000 0.000 0.230 206 L C 1.460 178.340 176.870 0.016 0.000 1.141 206 L CA 0.365 55.211 54.840 0.011 0.000 0.877 206 L CB -0.498 41.569 42.059 0.013 0.000 1.009 206 L HN 0.577 nan 8.230 nan 0.000 0.447 207 G N 1.212 110.021 108.800 0.014 0.000 2.314 207 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 207 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 207 G C 0.347 175.264 174.900 0.027 0.000 1.059 207 G CA 0.115 45.226 45.100 0.019 0.000 0.982 207 G HN 0.503 nan 8.290 nan 0.000 0.505 208 A N -0.624 122.211 122.820 0.026 0.000 2.462 208 A HA 0.627 4.947 4.320 0.000 0.000 0.243 208 A C 1.283 178.889 177.584 0.036 0.000 1.076 208 A CA 1.069 53.126 52.037 0.033 0.000 0.773 208 A CB 0.457 19.474 19.000 0.030 0.000 1.010 208 A HN 0.769 nan 8.150 nan 0.000 0.493 209 E N 1.049 121.274 120.200 0.041 0.000 2.208 209 E HA -0.005 4.345 4.350 0.000 0.000 0.193 209 E C 0.208 176.840 176.600 0.053 0.000 0.988 209 E CA 1.535 57.963 56.400 0.046 0.000 0.828 209 E CB 0.010 29.738 29.700 0.047 0.000 0.763 209 E HN 0.619 nan 8.360 nan 0.000 0.478 210 K N -0.958 119.470 120.400 0.046 0.000 2.556 210 K HA 0.400 4.720 4.320 0.000 0.000 0.274 210 K C -1.939 174.696 176.600 0.058 0.000 0.966 210 K CA -1.030 55.296 56.287 0.065 0.000 0.865 210 K CB 1.834 34.349 32.500 0.025 0.000 1.444 210 K HN -0.034 nan 8.250 nan 0.000 0.433 211 L N 3.175 124.453 121.223 0.093 0.000 2.404 211 L HA 0.494 4.834 4.340 0.000 0.000 0.272 211 L C -1.637 175.291 176.870 0.098 0.000 0.980 211 L CA -0.295 54.588 54.840 0.071 0.000 0.836 211 L CB 0.995 43.083 42.059 0.048 0.000 1.238 211 L HN 0.568 nan 8.230 nan 0.000 0.408 215 T N -1.587 112.949 114.554 -0.030 0.000 2.864 215 T HA 0.309 4.659 4.350 0.000 0.000 0.299 215 T C -0.753 173.926 174.700 -0.036 0.000 1.166 215 T CA -0.704 61.374 62.100 -0.037 0.000 1.007 215 T CB 2.377 71.232 68.868 -0.023 0.000 1.219 215 T HN 0.505 nan 8.240 nan 0.000 0.506 216 D N 1.240 121.616 120.400 -0.040 0.000 2.538 216 D HA 0.316 4.956 4.640 0.000 0.000 0.234 216 D C -0.131 176.158 176.300 -0.018 0.000 1.191 216 D CA 0.301 54.281 54.000 -0.034 0.000 0.828 216 D CB 0.087 40.860 40.800 -0.045 0.000 0.981 216 D HN 0.375 nan 8.370 nan 0.000 0.490 217 I N 0.747 121.315 120.570 -0.003 0.000 2.647 217 I HA 0.059 4.229 4.170 0.000 0.000 0.295 217 I C 1.084 177.227 176.117 0.043 0.000 1.078 217 I CA -0.797 60.521 61.300 0.030 0.000 1.048 217 I CB 2.528 40.549 38.000 0.035 0.000 1.239 217 I HN -0.244 nan 8.210 nan 0.000 0.421 218 D N 2.816 123.266 120.400 0.083 0.000 2.277 218 D HA 0.063 4.703 4.640 0.000 0.000 0.208 218 D C 0.707 176.997 176.300 -0.016 0.000 0.962 218 D CA 0.619 54.645 54.000 0.043 0.000 0.865 218 D CB 0.767 41.605 40.800 0.064 0.000 0.939 218 D HN 0.689 nan 8.370 nan 0.000 0.510 219 G N -0.019 108.762 108.800 -0.032 0.000 2.694 219 G HA2 0.413 4.373 3.960 0.000 0.000 0.246 219 G HA3 0.413 4.373 3.960 0.000 0.000 0.246 219 G C -1.937 172.881 174.900 -0.137 0.000 1.205 219 G CA -0.634 44.372 45.100 -0.157 0.000 0.891 219 G HN 0.130 nan 8.290 nan 0.000 0.515 220 L N 1.152 122.238 121.223 -0.228 0.000 2.408 220 L HA 0.571 4.911 4.340 0.000 0.000 0.257 220 L C -1.334 175.429 176.870 -0.179 0.000 1.053 220 L CA -1.014 53.746 54.840 -0.132 0.000 0.922 220 L CB 0.294 42.293 42.059 -0.101 0.000 1.261 220 L HN 0.427 nan 8.230 nan 0.000 0.458 221 Y N 2.301 122.553 120.300 -0.081 0.000 2.730 221 Y HA 0.092 4.642 4.550 0.000 0.000 0.357 221 Y C 1.403 177.257 175.900 -0.076 0.000 1.167 221 Y CA 0.416 58.469 58.100 -0.078 0.000 1.579 221 Y CB 0.141 38.539 38.460 -0.103 0.000 1.262 221 Y HN 0.519 nan 8.280 nan 0.000 0.510 222 T N 6.428 121.003 114.554 0.035 0.000 2.765 222 T HA 0.142 4.492 4.350 0.000 0.000 0.284 222 T C 0.073 174.818 174.700 0.076 0.000 0.946 222 T CA -0.162 61.958 62.100 0.034 0.000 1.185 222 T CB -0.420 68.456 68.868 0.014 0.000 0.887 222 T HN 0.787 nan 8.240 nan 0.000 0.532 223 R N 3.267 123.815 120.500 0.080 0.000 1.558 223 R HA -0.144 4.196 4.340 0.000 0.000 0.397 223 R C -0.599 175.826 176.300 0.207 0.000 1.289 223 R CA 0.347 56.547 56.100 0.167 0.000 1.129 223 R CB -1.191 29.206 30.300 0.162 0.000 3.317 223 R HN 0.814 nan 8.270 nan 0.000 0.487 224 W N 3.232 124.551 121.300 0.032 0.000 2.599 224 W HA -0.185 4.475 4.660 0.000 0.000 0.285 224 W C -0.948 175.568 176.519 -0.004 0.000 0.731 224 W CA 1.006 58.355 57.345 0.008 0.000 0.741 224 W CB -0.532 28.927 29.460 -0.002 0.000 0.981 224 W HN 0.521 nan 8.180 nan 0.000 0.466 225 P HA -0.247 nan 4.420 nan 0.000 0.229 225 P C -0.400 176.927 177.300 0.045 0.000 1.028 225 P CA 1.089 64.186 63.100 -0.005 0.000 0.829 225 P CB 0.202 31.919 31.700 0.029 0.000 0.734 226 D N 3.441 123.865 120.400 0.040 0.000 2.251 226 D HA 0.034 4.674 4.640 0.000 0.000 0.210 226 D C 0.938 177.335 176.300 0.162 0.000 1.304 226 D CA -0.541 53.510 54.000 0.085 0.000 0.912 226 D CB 0.930 41.791 40.800 0.101 0.000 1.553 226 D HN -0.031 nan 8.370 nan 0.000 0.526 227 R N 1.445 122.028 120.500 0.137 0.000 2.357 227 R HA 0.014 4.354 4.340 0.000 0.000 0.202 227 R C 0.658 177.087 176.300 0.216 0.000 1.047 227 R CA 0.374 56.642 56.100 0.280 0.000 1.034 227 R CB 0.106 30.497 30.300 0.153 0.000 0.875 227 R HN 0.445 nan 8.270 nan 0.000 0.473 228 D N 0.161 120.645 120.400 0.140 0.000 2.262 228 D HA -0.042 4.598 4.640 0.000 0.000 0.212 228 D C 0.712 177.048 176.300 0.059 0.000 0.964 228 D CA 0.822 54.868 54.000 0.077 0.000 0.875 228 D CB 0.144 40.978 40.800 0.057 0.000 0.996 228 D HN 0.155 nan 8.370 nan 0.000 0.497 229 S N 1.136 116.893 115.700 0.096 0.000 3.227 229 S HA 0.145 4.615 4.470 0.000 0.000 0.249 229 S C 0.236 174.831 174.600 -0.008 0.000 1.322 229 S CA -0.482 57.755 58.200 0.062 0.000 1.253 229 S CB -0.660 62.599 63.200 0.098 0.000 1.076 229 S HN 0.049 nan 8.310 nan 0.000 0.471 230 L N 3.183 124.334 121.223 -0.119 0.000 2.283 230 L HA 0.505 4.845 4.340 0.000 0.000 0.281 230 L C 0.091 176.822 176.870 -0.232 0.000 1.033 230 L CA -0.859 53.755 54.840 -0.377 0.000 0.848 230 L CB 0.969 42.704 42.059 -0.540 0.000 1.226 230 L HN 0.359 nan 8.230 nan 0.000 0.429 231 V N 2.161 121.958 119.914 -0.196 0.000 3.625 231 V HA 0.311 4.431 4.120 0.000 0.000 0.302 231 V C 0.851 176.866 176.094 -0.131 0.000 1.112 231 V CA 0.732 62.955 62.300 -0.128 0.000 1.173 231 V CB 0.657 32.419 31.823 -0.103 0.000 1.096 231 V HN 0.915 nan 8.190 nan 0.000 0.486 232 S N -0.842 114.803 115.700 -0.093 0.000 2.648 232 S HA 0.238 4.708 4.470 0.000 0.000 0.270 232 S C 0.475 175.033 174.600 -0.071 0.000 1.082 232 S CA 0.431 58.584 58.200 -0.080 0.000 1.116 232 S CB -0.106 63.059 63.200 -0.059 0.000 1.040 232 S HN 1.015 nan 8.310 nan 0.000 0.572 233 E N 1.296 121.455 120.200 -0.068 0.000 2.850 233 E HA 0.260 4.610 4.350 0.000 0.000 0.368 233 E C -0.925 175.637 176.600 -0.063 0.000 1.116 233 E CA -0.086 56.272 56.400 -0.070 0.000 0.787 233 E CB 0.329 29.999 29.700 -0.050 0.000 1.561 233 E HN 0.476 nan 8.360 nan 0.000 0.381 234 I N 1.669 122.197 120.570 -0.071 0.000 3.418 234 I HA 0.234 4.404 4.170 0.000 0.000 0.279 234 I C -0.327 175.756 176.117 -0.057 0.000 1.143 234 I CA 0.105 61.371 61.300 -0.057 0.000 0.983 234 I CB 0.598 38.564 38.000 -0.055 0.000 1.558 234 I HN 0.483 nan 8.210 nan 0.000 0.766 235 D N 0.366 120.740 120.400 -0.044 0.000 2.626 235 D HA 0.190 4.830 4.640 0.000 0.000 0.278 235 D C -0.847 175.435 176.300 -0.031 0.000 1.211 235 D CA -0.454 53.522 54.000 -0.040 0.000 0.903 235 D CB 1.061 41.843 40.800 -0.030 0.000 1.408 235 D HN 0.564 nan 8.370 nan 0.000 0.454 236 T N -3.684 110.853 114.554 -0.028 0.000 2.795 236 T HA 0.376 4.726 4.350 0.000 0.000 0.314 236 T C 1.405 176.096 174.700 -0.015 0.000 1.069 236 T CA 1.166 63.253 62.100 -0.021 0.000 1.071 236 T CB 0.484 69.342 68.868 -0.018 0.000 0.988 236 T HN 1.302 nan 8.240 nan 0.000 0.543 237 G N 1.545 110.338 108.800 -0.011 0.000 3.548 237 G HA2 -0.386 3.574 3.960 0.000 0.000 0.224 237 G HA3 -0.386 3.574 3.960 0.000 0.000 0.224 237 G C 1.349 176.246 174.900 -0.005 0.000 1.351 237 G CA 0.951 46.047 45.100 -0.006 0.000 0.905 237 G HN 1.027 nan 8.290 nan 0.000 0.561 238 T N 1.130 115.678 114.554 -0.008 0.000 2.746 238 T HA 0.008 4.358 4.350 0.000 0.000 0.267 238 T C 2.269 176.965 174.700 -0.007 0.000 1.039 238 T CA 1.861 63.957 62.100 -0.007 0.000 1.142 238 T CB -0.152 68.709 68.868 -0.012 0.000 0.866 238 T HN 0.462 nan 8.240 nan 0.000 0.444 239 L N 1.396 122.611 121.223 -0.013 0.000 2.131 239 L HA 0.313 4.653 4.340 0.000 0.000 0.206 239 L C 2.580 179.447 176.870 -0.005 0.000 1.087 239 L CA 1.525 56.357 54.840 -0.014 0.000 0.767 239 L CB -1.117 40.928 42.059 -0.024 0.000 0.917 239 L HN 0.188 nan 8.230 nan 0.000 0.441 240 A N -0.992 121.825 122.820 -0.005 0.000 1.948 240 A HA -0.251 4.069 4.320 0.000 0.000 0.220 240 A C 1.953 179.541 177.584 0.007 0.000 1.177 240 A CA 1.604 53.641 52.037 0.000 0.000 0.636 240 A CB -0.659 18.340 19.000 -0.001 0.000 0.815 240 A HN 0.657 nan 8.150 nan 0.000 0.449 241 Q N -0.817 118.988 119.800 0.008 0.000 2.292 241 Q HA 0.337 4.677 4.340 0.000 0.000 0.247 241 Q C 0.252 176.266 176.000 0.023 0.000 0.911 241 Q CA 0.053 55.865 55.803 0.015 0.000 0.948 241 Q CB -0.050 28.696 28.738 0.013 0.000 1.093 241 Q HN 0.694 nan 8.270 nan 0.000 0.428 242 L N -2.140 119.098 121.223 0.024 0.000 3.154 242 L HA 0.016 4.356 4.340 0.000 0.000 0.280 242 L C 1.166 178.062 176.870 0.043 0.000 1.134 242 L CA -0.014 54.848 54.840 0.036 0.000 1.037 242 L CB 0.180 42.254 42.059 0.024 0.000 1.571 242 L HN 0.217 nan 8.230 nan 0.000 0.576 243 L N 1.860 123.102 121.223 0.031 0.000 2.021 243 L HA -0.150 4.190 4.340 0.000 0.000 0.215 243 L C -0.255 176.647 176.870 0.054 0.000 1.074 243 L CA 2.399 57.260 54.840 0.034 0.000 0.760 243 L CB -1.676 40.397 42.059 0.024 0.000 0.889 243 L HN 0.201 nan 8.230 nan 0.000 0.433 244 P HA -0.083 nan 4.420 nan 0.000 0.230 244 P C 0.608 177.962 177.300 0.090 0.000 1.158 244 P CA 1.461 64.598 63.100 0.061 0.000 0.769 244 P CB -0.221 31.505 31.700 0.044 0.000 0.807 245 T N -3.096 111.524 114.554 0.110 0.000 3.355 245 T HA 0.470 4.820 4.350 0.000 0.000 0.276 245 T C 0.047 174.894 174.700 0.245 0.000 1.003 245 T CA -0.483 61.722 62.100 0.175 0.000 0.943 245 T CB -0.637 68.319 68.868 0.147 0.000 1.158 245 T HN -0.089 nan 8.240 nan 0.000 0.513 246 L N 1.096 122.431 121.223 0.186 0.000 2.341 246 L HA 0.653 4.993 4.340 0.000 0.000 0.267 246 L C -0.317 176.616 176.870 0.104 0.000 1.009 246 L CA -1.439 53.454 54.840 0.089 0.000 0.819 246 L CB 2.122 44.189 42.059 0.015 0.000 1.323 246 L HN 0.157 nan 8.230 nan 0.000 0.425 247 E N 1.085 121.210 120.200 -0.124 0.000 2.422 247 E HA 0.027 4.377 4.350 0.000 0.000 0.260 247 E C 0.679 177.275 176.600 -0.007 0.000 1.108 247 E CA -0.100 56.239 56.400 -0.100 0.000 0.943 247 E CB 0.427 29.877 29.700 -0.417 0.000 0.961 247 E HN 0.409 nan 8.360 nan 0.000 0.443 248 L N 0.765 122.012 121.223 0.040 0.000 2.376 248 L HA 0.050 4.390 4.340 0.000 0.000 0.219 248 L C 1.335 178.206 176.870 0.002 0.000 1.133 248 L CA 0.701 55.563 54.840 0.037 0.000 0.816 248 L CB -0.697 41.392 42.059 0.050 0.000 0.933 248 L HN 0.570 nan 8.230 nan 0.000 0.449 252 P HA -0.074 nan 4.420 nan 0.000 0.218 252 P C 1.202 178.502 177.300 0.001 0.000 1.152 252 P CA 1.411 64.518 63.100 0.012 0.000 0.826 252 P CB 0.067 31.779 31.700 0.020 0.000 0.790 253 K N 0.175 120.572 120.400 -0.004 0.000 1.985 253 K HA -0.054 4.266 4.320 0.000 0.000 0.210 253 K C 2.277 178.870 176.600 -0.011 0.000 1.047 253 K CA 1.115 57.397 56.287 -0.009 0.000 0.932 253 K CB -1.425 31.067 32.500 -0.014 0.000 0.716 253 K HN 0.070 nan 8.250 nan 0.000 0.439 254 V N 1.510 121.416 119.914 -0.013 0.000 2.343 254 V HA -0.205 3.915 4.120 0.000 0.000 0.247 254 V C 2.386 178.473 176.094 -0.012 0.000 1.051 254 V CA 1.860 64.151 62.300 -0.016 0.000 1.036 254 V CB -0.475 31.339 31.823 -0.015 0.000 0.654 254 V HN 0.420 nan 8.190 nan 0.000 0.451 255 E N 0.030 120.226 120.200 -0.006 0.000 2.338 255 E HA -0.140 4.210 4.350 0.000 0.000 0.197 255 E C 2.059 178.653 176.600 -0.010 0.000 1.007 255 E CA 1.000 57.397 56.400 -0.005 0.000 0.849 255 E CB -0.137 29.564 29.700 0.001 0.000 0.774 255 E HN 0.610 nan 8.360 nan 0.000 0.506 256 A N -0.507 122.306 122.820 -0.011 0.000 2.021 256 A HA -0.048 4.272 4.320 0.000 0.000 0.216 256 A C 2.125 179.699 177.584 -0.016 0.000 1.163 256 A CA 0.507 52.535 52.037 -0.014 0.000 0.676 256 A CB -0.299 18.694 19.000 -0.013 0.000 0.818 256 A HN 0.449 nan 8.150 nan 0.000 0.453 257 C N -0.527 118.762 119.300 -0.018 0.000 2.481 257 C HA 0.191 4.651 4.460 0.000 0.000 0.275 257 C C 2.436 177.411 174.990 -0.026 0.000 1.419 257 C CA 0.316 59.320 59.018 -0.024 0.000 1.773 257 C CB -1.392 26.329 27.740 -0.032 0.000 1.862 257 C HN 0.599 nan 8.230 nan 0.000 0.530 258 L N 0.159 121.370 121.223 -0.021 0.000 2.071 258 L HA -0.016 4.324 4.340 0.000 0.000 0.201 258 L C 2.726 179.586 176.870 -0.017 0.000 1.076 258 L CA 1.225 56.053 54.840 -0.019 0.000 0.755 258 L CB -0.680 41.370 42.059 -0.014 0.000 0.915 258 L HN 0.191 nan 8.230 nan 0.000 0.445 259 R N 0.285 120.775 120.500 -0.016 0.000 2.200 259 R HA -0.147 4.193 4.340 0.000 0.000 0.234 259 R C 2.250 178.541 176.300 -0.016 0.000 1.127 259 R CA 1.111 57.201 56.100 -0.016 0.000 0.989 259 R CB -0.466 29.823 30.300 -0.018 0.000 0.869 259 R HN 0.385 nan 8.270 nan 0.000 0.459 260 A N 0.945 123.756 122.820 -0.016 0.000 1.832 260 A HA -0.113 4.207 4.320 0.000 0.000 0.214 260 A C 2.378 179.956 177.584 -0.011 0.000 1.204 260 A CA 1.620 53.650 52.037 -0.013 0.000 0.606 260 A CB -0.680 18.314 19.000 -0.011 0.000 0.849 260 A HN 0.190 nan 8.150 nan 0.000 0.445 261 V N -1.732 118.172 119.914 -0.016 0.000 2.407 261 V HA -0.071 4.049 4.120 0.000 0.000 0.245 261 V C 2.193 178.280 176.094 -0.012 0.000 1.041 261 V CA 1.686 63.977 62.300 -0.016 0.000 1.040 261 V CB -1.009 30.797 31.823 -0.029 0.000 0.671 261 V HN 0.441 nan 8.190 nan 0.000 0.455 262 I N 1.786 122.348 120.570 -0.013 0.000 3.176 262 I HA 0.037 4.207 4.170 0.000 0.000 0.275 262 I C 2.269 178.381 176.117 -0.007 0.000 1.298 262 I CA 1.244 62.538 61.300 -0.010 0.000 1.445 262 I CB -0.605 37.389 38.000 -0.010 0.000 1.075 262 I HN 0.467 nan 8.210 nan 0.000 0.482 263 G N -0.338 108.457 108.800 -0.008 0.000 2.887 263 G HA2 0.363 4.323 3.960 0.000 0.000 0.211 263 G HA3 0.363 4.323 3.960 0.000 0.000 0.211 263 G C 1.162 176.061 174.900 -0.002 0.000 1.152 263 G CA 0.670 45.766 45.100 -0.006 0.000 0.769 263 G HN 0.468 nan 8.290 nan 0.000 0.541 264 G N -0.674 108.126 108.800 -0.000 0.000 3.288 264 G HA2 -0.182 3.778 3.960 0.000 0.000 0.195 264 G HA3 -0.182 3.778 3.960 0.000 0.000 0.195 264 G C 0.247 175.152 174.900 0.008 0.000 1.093 264 G CA -0.034 45.069 45.100 0.004 0.000 0.852 264 G HN 0.587 nan 8.290 nan 0.000 0.453 265 V N 4.681 124.600 119.914 0.008 0.000 2.486 265 V HA 0.083 4.203 4.120 0.000 0.000 0.290 265 V C 0.155 176.258 176.094 0.015 0.000 0.991 265 V CA 0.432 62.741 62.300 0.015 0.000 1.142 265 V CB 0.705 32.536 31.823 0.013 0.000 0.926 265 V HN 0.381 nan 8.190 nan 0.000 0.472 266 P HA -0.165 nan 4.420 nan 0.000 0.220 266 P C 0.467 177.776 177.300 0.014 0.000 1.155 266 P CA 1.909 65.025 63.100 0.026 0.000 0.880 266 P CB 0.174 31.901 31.700 0.045 0.000 0.790 267 S N -2.871 112.842 115.700 0.021 0.000 2.543 267 S HA 0.702 5.172 4.470 0.000 0.000 0.274 267 S C -1.338 173.250 174.600 -0.020 0.000 1.149 267 S CA -0.657 57.522 58.200 -0.035 0.000 0.866 267 S CB 1.825 64.994 63.200 -0.053 0.000 1.111 267 S HN 0.259 nan 8.310 nan 0.000 0.457 268 A N 2.178 124.920 122.820 -0.130 0.000 2.365 268 A HA 0.834 5.154 4.320 0.000 0.000 0.318 268 A C -0.759 176.694 177.584 -0.218 0.000 1.091 268 A CA -0.707 51.298 52.037 -0.053 0.000 0.763 268 A CB 0.903 19.880 19.000 -0.039 0.000 1.248 268 A HN 0.898 nan 8.150 nan 0.000 0.442 269 H N 1.448 120.494 119.070 -0.041 0.000 2.572 269 H HA 0.468 5.024 4.556 0.000 0.000 0.359 269 H C -1.177 174.126 175.328 -0.041 0.000 1.134 269 H CA -0.464 55.553 56.048 -0.052 0.000 1.187 269 H CB 1.989 31.706 29.762 -0.074 0.000 1.597 269 H HN 0.493 nan 8.280 nan 0.000 0.524 270 I N 5.381 125.983 120.570 0.052 0.000 2.460 270 I HA 0.096 4.266 4.170 0.000 0.000 0.277 270 I C 0.342 176.467 176.117 0.014 0.000 1.057 270 I CA -0.458 60.853 61.300 0.019 0.000 1.179 270 I CB 0.426 38.417 38.000 -0.015 0.000 1.329 270 I HN 0.340 nan 8.210 nan 0.000 0.478 271 I N 1.090 121.674 120.570 0.024 0.000 2.918 271 I HA 0.486 4.656 4.170 0.000 0.000 0.316 271 I C -0.319 175.800 176.117 0.003 0.000 1.001 271 I CA -0.452 60.853 61.300 0.008 0.000 1.142 271 I CB 1.391 39.392 38.000 0.002 0.000 1.356 271 I HN 0.334 nan 8.210 nan 0.000 0.524 272 D N 2.025 122.425 120.400 -0.000 0.000 2.365 272 D HA 0.424 5.064 4.640 0.000 0.000 0.237 272 D C 1.211 177.513 176.300 0.003 0.000 1.190 272 D CA -0.015 53.985 54.000 -0.000 0.000 0.867 272 D CB 1.002 41.803 40.800 0.002 0.000 1.050 272 D HN 0.790 nan 8.370 nan 0.000 0.491 273 G N 3.429 112.225 108.800 -0.005 0.000 2.776 273 G HA2 -0.173 3.787 3.960 0.000 0.000 0.209 273 G HA3 -0.173 3.787 3.960 0.000 0.000 0.209 273 G C 1.279 176.172 174.900 -0.011 0.000 1.145 273 G CA -0.015 45.082 45.100 -0.005 0.000 0.791 273 G HN 0.468 nan 8.290 nan 0.000 0.530 274 R N -0.512 119.980 120.500 -0.013 0.000 2.307 274 R HA 0.116 4.456 4.340 0.000 0.000 0.199 274 R C 0.086 176.384 176.300 -0.004 0.000 1.000 274 R CA -0.094 55.997 56.100 -0.014 0.000 1.023 274 R CB 0.264 30.555 30.300 -0.014 0.000 0.908 274 R HN 0.222 nan 8.270 nan 0.000 0.473 275 V N 1.780 121.697 119.914 0.005 0.000 2.465 275 V HA 0.088 4.208 4.120 0.000 0.000 0.279 275 V C 0.471 176.573 176.094 0.013 0.000 1.045 275 V CA -0.473 61.834 62.300 0.011 0.000 0.938 275 V CB 1.601 33.433 31.823 0.015 0.000 0.986 275 V HN 0.103 nan 8.190 nan 0.000 0.467 276 T N 5.065 119.619 114.554 0.000 0.000 2.902 276 T HA 0.103 4.453 4.350 0.000 0.000 0.301 276 T C 0.607 175.314 174.700 0.012 0.000 1.012 276 T CA 0.339 62.405 62.100 -0.056 0.000 1.151 276 T CB -0.316 68.516 68.868 -0.060 0.000 0.946 276 T HN 0.876 nan 8.240 nan 0.000 0.542 277 H N -0.673 118.421 119.070 0.039 0.000 2.839 277 H HA -0.197 4.359 4.556 0.000 0.000 0.298 277 H C 1.776 177.100 175.328 -0.006 0.000 1.224 277 H CA 0.559 56.610 56.048 0.005 0.000 1.144 277 H CB -2.095 27.645 29.762 -0.037 0.000 1.372 277 H HN 0.988 nan 8.280 nan 0.000 0.408 278 C N -2.465 116.895 119.300 0.101 0.000 2.413 278 C HA -0.090 4.370 4.460 0.000 0.000 0.277 278 C C 2.516 177.519 174.990 0.021 0.000 1.265 278 C CA 0.671 59.722 59.018 0.055 0.000 1.752 278 C CB -1.317 26.457 27.740 0.057 0.000 1.998 278 C HN 0.395 nan 8.230 nan 0.000 0.489 279 V N 1.353 121.298 119.914 0.051 0.000 2.427 279 V HA -0.168 3.952 4.120 0.000 0.000 0.248 279 V C 2.813 178.847 176.094 -0.099 0.000 1.051 279 V CA 2.037 64.324 62.300 -0.020 0.000 1.048 279 V CB -0.744 31.084 31.823 0.009 0.000 0.666 279 V HN 0.612 nan 8.190 nan 0.000 0.456 280 L N -0.387 120.804 121.223 -0.052 0.000 2.093 280 L HA -0.120 4.220 4.340 0.000 0.000 0.208 280 L C 2.435 179.267 176.870 -0.064 0.000 1.085 280 L CA 1.010 55.816 54.840 -0.057 0.000 0.755 280 L CB -0.430 41.512 42.059 -0.195 0.000 0.904 280 L HN 0.228 nan 8.230 nan 0.000 0.435 281 V N -0.428 119.439 119.914 -0.078 0.000 2.307 281 V HA -0.236 3.884 4.120 0.000 0.000 0.245 281 V C 2.375 178.352 176.094 -0.195 0.000 1.045 281 V CA 1.802 64.045 62.300 -0.095 0.000 1.024 281 V CB -0.409 31.382 31.823 -0.053 0.000 0.651 281 V HN 0.388 nan 8.190 nan 0.000 0.449 282 E N 0.107 120.169 120.200 -0.230 0.000 2.274 282 E HA -0.084 4.266 4.350 0.000 0.000 0.194 282 E C 1.804 178.067 176.600 -0.562 0.000 0.996 282 E CA 1.131 57.331 56.400 -0.333 0.000 0.840 282 E CB -0.124 29.413 29.700 -0.272 0.000 0.772 282 E HN 0.600 nan 8.360 nan 0.000 0.491 283 L N -1.502 119.330 121.223 -0.651 0.000 2.515 283 L HA 0.215 4.555 4.340 0.000 0.000 0.223 283 L C 0.592 176.676 176.870 -1.309 0.000 1.079 283 L CA 0.166 54.383 54.840 -1.039 0.000 0.857 283 L CB 0.238 41.579 42.059 -1.197 0.000 1.050 283 L HN 0.062 nan 8.230 nan 0.000 0.476 284 F N -1.318 118.438 119.950 -0.322 0.000 2.772 284 F HA 0.250 4.777 4.527 0.000 0.000 0.316 284 F C 0.252 175.985 175.800 -0.112 0.000 1.114 284 F CA -0.188 57.724 58.000 -0.148 0.000 1.191 284 F CB 0.892 39.895 39.000 0.004 0.000 1.065 284 F HN -0.263 nan 8.300 nan 0.000 0.534 285 T N 0.042 114.485 114.554 -0.184 0.000 2.879 285 T HA 0.109 4.459 4.350 0.000 0.000 0.290 285 T C -0.270 174.332 174.700 -0.163 0.000 0.993 285 T CA -0.547 61.513 62.100 -0.066 0.000 0.975 285 T CB 1.853 70.690 68.868 -0.052 0.000 0.981 285 T HN -0.095 nan 8.240 nan 0.000 0.439 286 D N 2.856 123.269 120.400 0.021 0.000 2.841 286 D HA 0.262 4.902 4.640 0.000 0.000 0.244 286 D C 0.514 176.812 176.300 -0.004 0.000 1.228 286 D CA -0.097 53.927 54.000 0.040 0.000 0.872 286 D CB -0.149 40.793 40.800 0.237 0.000 1.082 286 D HN 0.663 nan 8.370 nan 0.000 0.457 287 A N -0.824 121.958 122.820 -0.062 0.000 2.354 287 A HA 0.508 4.828 4.320 0.000 0.000 0.269 287 A C 1.382 178.934 177.584 -0.052 0.000 1.109 287 A CA -0.181 51.830 52.037 -0.044 0.000 0.800 287 A CB 0.949 19.917 19.000 -0.052 0.000 1.045 287 A HN 0.257 nan 8.150 nan 0.000 0.489 288 G N 1.460 110.241 108.800 -0.031 0.000 3.383 288 G HA2 0.337 4.297 3.960 0.000 0.000 0.251 288 G HA3 0.337 4.297 3.960 0.000 0.000 0.251 288 G C 0.440 175.316 174.900 -0.040 0.000 1.203 288 G CA 0.278 45.359 45.100 -0.032 0.000 0.852 288 G HN 0.711 nan 8.290 nan 0.000 0.531 289 T N 0.638 115.166 114.554 -0.043 0.000 2.860 289 T HA 0.507 4.857 4.350 0.000 0.000 0.299 289 T C 0.984 175.659 174.700 -0.042 0.000 1.045 289 T CA 0.539 62.614 62.100 -0.042 0.000 1.071 289 T CB 1.208 70.054 68.868 -0.037 0.000 0.985 289 T HN 1.124 nan 8.240 nan 0.000 0.537 290 G N 1.320 110.095 108.800 -0.043 0.000 2.888 290 G HA2 -0.130 3.830 3.960 0.000 0.000 0.441 290 G HA3 -0.130 3.830 3.960 0.000 0.000 0.441 290 G C -0.361 174.509 174.900 -0.050 0.000 1.461 290 G CA -0.603 44.475 45.100 -0.037 0.000 0.897 290 G HN 0.898 nan 8.290 nan 0.000 0.547 291 T N 1.652 116.173 114.554 -0.054 0.000 2.823 291 T HA 0.585 4.935 4.350 0.000 0.000 0.279 291 T C 0.343 174.985 174.700 -0.097 0.000 0.998 291 T CA -0.450 61.602 62.100 -0.081 0.000 0.994 291 T CB 1.713 70.523 68.868 -0.098 0.000 0.960 291 T HN 0.685 nan 8.240 nan 0.000 0.448 292 K N 2.304 122.618 120.400 -0.142 0.000 2.156 292 K HA 0.706 5.026 4.320 0.000 0.000 0.250 292 K C -1.508 174.954 176.600 -0.230 0.000 0.955 292 K CA -0.665 55.448 56.287 -0.290 0.000 0.855 292 K CB 1.404 33.735 32.500 -0.282 0.000 1.101 292 K HN 0.364 nan 8.250 nan 0.000 0.434 293 V N 4.049 123.797 119.914 -0.277 0.000 2.525 293 V HA 0.364 4.484 4.120 0.000 0.000 0.299 293 V C -0.367 175.640 176.094 -0.145 0.000 1.034 293 V CA -0.834 61.368 62.300 -0.164 0.000 0.863 293 V CB 1.512 33.262 31.823 -0.122 0.000 0.999 293 V HN 0.659 nan 8.190 nan 0.000 0.423 294 V N 2.040 121.897 119.914 -0.093 0.000 3.155 294 V HA 0.799 4.919 4.120 0.000 0.000 0.313 294 V C -0.246 175.825 176.094 -0.038 0.000 1.162 294 V CA -1.410 60.853 62.300 -0.062 0.000 1.048 294 V CB 1.936 33.731 31.823 -0.047 0.000 1.092 294 V HN 0.781 nan 8.190 nan 0.000 0.447 295 R N 0.602 121.088 120.500 -0.023 0.000 2.643 295 R HA 0.606 4.946 4.340 0.000 0.000 0.270 295 R C 0.604 176.896 176.300 -0.013 0.000 1.061 295 R CA 0.941 57.032 56.100 -0.015 0.000 1.107 295 R CB 0.778 31.074 30.300 -0.008 0.000 0.999 295 R HN 1.358 nan 8.270 nan 0.000 0.460 296 G N 2.149 110.942 108.800 -0.011 0.000 5.103 296 G HA2 0.157 4.117 3.960 0.000 0.000 0.233 296 G HA3 0.157 4.117 3.960 0.000 0.000 0.233 296 G C -1.052 173.844 174.900 -0.006 0.000 0.910 296 G CA -0.290 44.804 45.100 -0.009 0.000 0.763 296 G HN 0.565 nan 8.290 nan 0.000 0.290 297 E N 0.000 120.197 120.200 -0.005 0.000 2.725 297 E HA 0.000 4.350 4.350 0.000 0.000 0.291 297 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 297 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 297 E HN 0.000 nan 8.360 nan 0.000 0.440