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_C 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 0.000 176.120 176.117 0.005 0.000 1.063 6 I CA 0.000 61.305 61.300 0.008 0.000 1.566 6 I CB 0.000 38.008 38.000 0.013 0.000 1.214 7 E N 2.518 122.722 120.200 0.007 0.000 2.447 7 E HA 0.289 4.639 4.350 -0.000 0.000 0.204 7 E C 1.501 178.104 176.600 0.004 0.000 0.977 7 E CA 0.959 57.362 56.400 0.006 0.000 0.950 7 E CB 0.418 30.124 29.700 0.010 0.000 0.975 7 E HN 0.349 nan 8.360 nan 0.000 0.496 8 A N 1.494 124.317 122.820 0.004 0.000 2.172 8 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 8 A C 1.241 178.826 177.584 0.000 0.000 1.154 8 A CA -0.058 51.983 52.037 0.005 0.000 0.701 8 A CB -0.542 18.462 19.000 0.007 0.000 0.789 8 A HN 0.251 nan 8.150 nan 0.000 0.465 9 L N 2.273 123.490 121.223 -0.010 0.000 2.559 9 L HA 0.168 4.508 4.340 -0.000 0.000 0.274 9 L C -1.748 175.102 176.870 -0.034 0.000 1.205 9 L CA -1.485 53.338 54.840 -0.029 0.000 0.907 9 L CB -0.003 42.033 42.059 -0.038 0.000 1.153 9 L HN 0.149 nan 8.230 nan 0.000 0.490 10 P HA 0.030 nan 4.420 nan 0.000 0.270 10 P C 0.508 177.774 177.300 -0.057 0.000 1.223 10 P CA -0.193 62.897 63.100 -0.016 0.000 0.785 10 P CB 0.451 32.176 31.700 0.041 0.000 0.923 11 T N 1.110 115.693 114.554 0.048 0.000 2.555 11 T HA -0.224 4.126 4.350 -0.000 0.000 0.264 11 T C 1.742 176.456 174.700 0.023 0.000 1.083 11 T CA 2.158 64.287 62.100 0.048 0.000 1.179 11 T CB -1.214 67.707 68.868 0.088 0.000 0.863 11 T HN 0.666 nan 8.240 nan 0.000 0.412 12 H N 1.363 120.436 119.070 0.004 0.000 2.357 12 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 12 H C 2.250 177.582 175.328 0.007 0.000 1.108 12 H CA 1.657 57.708 56.048 0.005 0.000 1.273 12 H CB -1.146 28.619 29.762 0.004 0.000 1.367 12 H HN 0.407 nan 8.280 nan 0.000 0.498 13 I N 0.751 120.898 120.570 -0.705 0.000 2.493 13 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 13 I C 2.887 178.901 176.117 -0.172 0.000 1.160 13 I CA 1.165 62.222 61.300 -0.405 0.000 1.445 13 I CB -0.250 37.494 38.000 -0.427 0.000 1.086 13 I HN 0.206 nan 8.210 nan 0.000 0.433 14 K N 1.149 121.468 120.400 -0.136 0.000 2.031 14 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 14 K C 2.277 178.858 176.600 -0.032 0.000 1.049 14 K CA 1.184 57.433 56.287 -0.063 0.000 0.939 14 K CB -0.047 32.427 32.500 -0.044 0.000 0.717 14 K HN 0.241 nan 8.250 nan 0.000 0.438 15 A N 1.131 123.940 122.820 -0.018 0.000 1.933 15 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 15 A C 1.971 179.559 177.584 0.008 0.000 1.175 15 A CA 1.468 53.507 52.037 0.004 0.000 0.628 15 A CB -0.513 18.501 19.000 0.023 0.000 0.814 15 A HN 0.420 nan 8.150 nan 0.000 0.444 16 Q N -0.475 119.328 119.800 0.004 0.000 2.096 16 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 16 Q C 2.110 178.121 176.000 0.020 0.000 0.982 16 Q CA 1.735 57.547 55.803 0.015 0.000 0.850 16 Q CB -0.413 28.332 28.738 0.012 0.000 0.901 16 Q HN 0.521 nan 8.270 nan 0.000 0.422 17 V N 1.083 121.002 119.914 0.008 0.000 2.332 17 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 17 V C 2.173 178.291 176.094 0.039 0.000 1.055 17 V CA 1.616 63.929 62.300 0.022 0.000 1.038 17 V CB -0.617 31.208 31.823 0.002 0.000 0.651 17 V HN 0.336 nan 8.190 nan 0.000 0.450 18 L N 0.223 121.461 121.223 0.024 0.000 1.976 18 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 18 L C 2.837 179.729 176.870 0.038 0.000 1.071 18 L CA 1.699 56.555 54.840 0.026 0.000 0.746 18 L CB -1.004 41.060 42.059 0.008 0.000 0.890 18 L HN 0.341 nan 8.230 nan 0.000 0.432 19 A N -0.008 122.828 122.820 0.028 0.000 1.958 19 A HA -0.258 4.061 4.320 -0.000 0.000 0.221 19 A C 2.010 179.618 177.584 0.040 0.000 1.178 19 A CA 1.905 53.956 52.037 0.024 0.000 0.642 19 A CB -0.620 18.390 19.000 0.017 0.000 0.816 19 A HN 0.527 nan 8.150 nan 0.000 0.453 20 E N -0.675 119.565 120.200 0.067 0.000 2.516 20 E HA 0.118 4.468 4.350 -0.000 0.000 0.199 20 E C 1.543 178.259 176.600 0.193 0.000 1.069 20 E CA 0.325 56.786 56.400 0.102 0.000 0.876 20 E CB -0.140 29.631 29.700 0.118 0.000 0.843 20 E HN 0.663 nan 8.360 nan 0.000 0.530 21 A N 0.342 123.280 122.820 0.196 0.000 2.252 21 A HA 0.045 4.365 4.320 -0.000 0.000 0.213 21 A C 1.834 179.564 177.584 0.243 0.000 1.188 21 A CA -0.167 52.088 52.037 0.363 0.000 0.863 21 A CB 0.022 19.183 19.000 0.268 0.000 0.893 21 A HN 0.196 nan 8.150 nan 0.000 0.495 22 L N 1.348 122.614 121.223 0.072 0.000 2.021 22 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 22 L C -0.559 176.269 176.870 -0.071 0.000 1.074 22 L CA 2.859 57.700 54.840 0.002 0.000 0.760 22 L CB -0.946 41.091 42.059 -0.036 0.000 0.889 22 L HN 0.260 nan 8.230 nan 0.000 0.433 23 P HA -0.181 nan 4.420 nan 0.000 0.225 23 P C 0.957 177.946 177.300 -0.518 0.000 1.148 23 P CA 1.699 64.506 63.100 -0.489 0.000 0.779 23 P CB -0.248 30.991 31.700 -0.768 0.000 0.780 24 W N -0.619 120.754 121.300 0.121 0.000 2.630 24 W HA 0.243 4.903 4.660 -0.000 0.000 0.275 24 W C 2.495 179.139 176.519 0.208 0.000 1.192 24 W CA -0.400 57.025 57.345 0.133 0.000 1.410 24 W CB -0.942 28.606 29.460 0.146 0.000 1.075 24 W HN -0.264 nan 8.180 nan 0.000 0.581 25 L N 1.091 122.609 121.223 0.491 0.000 2.127 25 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 25 L C 2.485 179.490 176.870 0.225 0.000 1.089 25 L CA 1.408 56.478 54.840 0.383 0.000 0.757 25 L CB -0.601 41.583 42.059 0.207 0.000 0.899 25 L HN 0.002 nan 8.230 nan 0.000 0.434 26 K N -0.370 120.108 120.400 0.130 0.000 2.155 26 K HA -0.206 4.114 4.320 -0.000 0.000 0.203 26 K C 2.186 178.844 176.600 0.096 0.000 1.052 26 K CA 1.074 57.399 56.287 0.063 0.000 0.948 26 K CB 0.056 32.549 32.500 -0.011 0.000 0.728 26 K HN 0.280 nan 8.250 nan 0.000 0.448 27 Q N 0.253 120.126 119.800 0.122 0.000 2.245 27 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 27 Q C 1.700 177.782 176.000 0.136 0.000 0.955 27 Q CA 0.802 56.681 55.803 0.127 0.000 0.870 27 Q CB 0.303 29.145 28.738 0.173 0.000 0.945 27 Q HN 0.344 nan 8.270 nan 0.000 0.461 28 L N -0.714 120.609 121.223 0.167 0.000 2.463 28 L HA 0.109 4.449 4.340 -0.000 0.000 0.219 28 L C 0.692 177.609 176.870 0.080 0.000 1.088 28 L CA -0.260 54.651 54.840 0.118 0.000 0.849 28 L CB -0.062 42.074 42.059 0.128 0.000 1.012 28 L HN 0.189 nan 8.230 nan 0.000 0.468 29 H N 0.769 119.856 119.070 0.028 0.000 3.125 29 H HA 0.134 4.690 4.556 -0.000 0.000 0.310 29 H C 1.276 176.565 175.328 -0.065 0.000 0.980 29 H CA 0.943 56.971 56.048 -0.033 0.000 1.422 29 H CB 0.451 30.203 29.762 -0.017 0.000 1.432 29 H HN 0.300 nan 8.280 nan 0.000 0.577 30 G N 3.764 112.187 108.800 -0.628 0.000 2.189 30 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 30 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 30 G C 0.134 174.952 174.900 -0.136 0.000 0.975 30 G CA 0.473 45.333 45.100 -0.400 0.000 0.644 30 G HN 0.600 nan 8.290 nan 0.000 0.537 31 K N 0.039 120.364 120.400 -0.124 0.000 2.123 31 K HA 0.671 4.991 4.320 -0.000 0.000 0.248 31 K C 0.375 177.000 176.600 0.041 0.000 0.969 31 K CA -0.734 55.560 56.287 0.011 0.000 0.882 31 K CB 2.159 34.673 32.500 0.023 0.000 1.080 31 K HN 0.073 nan 8.250 nan 0.000 0.441 32 V N 1.500 121.472 119.914 0.095 0.000 2.567 32 V HA 0.290 4.410 4.120 -0.000 0.000 0.289 32 V C -0.147 175.982 176.094 0.059 0.000 1.049 32 V CA -0.725 61.638 62.300 0.106 0.000 0.969 32 V CB 1.636 33.513 31.823 0.090 0.000 0.995 32 V HN 0.382 nan 8.190 nan 0.000 0.471 33 V N 4.932 124.878 119.914 0.054 0.000 2.488 33 V HA 0.305 4.425 4.120 -0.000 0.000 0.293 33 V C -0.314 175.807 176.094 0.045 0.000 1.027 33 V CA -0.561 61.759 62.300 0.034 0.000 0.862 33 V CB 1.882 33.709 31.823 0.007 0.000 1.008 33 V HN 0.596 nan 8.190 nan 0.000 0.428 34 V N 5.856 125.799 119.914 0.048 0.000 2.461 34 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 34 V C 0.027 176.168 176.094 0.079 0.000 1.047 34 V CA -0.273 62.062 62.300 0.059 0.000 0.955 34 V CB 1.627 33.474 31.823 0.040 0.000 0.988 34 V HN 0.598 nan 8.190 nan 0.000 0.471 35 V N 5.414 125.400 119.914 0.120 0.000 2.409 35 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 35 V C 0.139 176.362 176.094 0.215 0.000 1.020 35 V CA -0.979 61.429 62.300 0.181 0.000 0.848 35 V CB 1.815 33.793 31.823 0.258 0.000 0.990 35 V HN 0.731 nan 8.190 nan 0.000 0.430 36 K N 4.405 124.908 120.400 0.171 0.000 2.263 36 K HA 0.239 4.559 4.320 -0.000 0.000 0.282 36 K C -1.250 175.446 176.600 0.160 0.000 1.089 36 K CA -0.461 55.913 56.287 0.146 0.000 0.907 36 K CB 0.613 33.162 32.500 0.081 0.000 1.148 36 K HN 0.641 nan 8.250 nan 0.000 0.470 37 Y N 2.358 122.654 120.300 -0.006 0.000 2.316 37 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 37 Y C 0.279 176.114 175.900 -0.108 0.000 1.083 37 Y CA 0.415 58.395 58.100 -0.201 0.000 1.206 37 Y CB 1.075 39.363 38.460 -0.287 0.000 1.195 37 Y HN 0.779 nan 8.280 nan 0.000 0.497 38 G N 1.750 110.226 108.800 -0.540 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 -0.483 174.210 174.900 -0.345 0.000 1.498 38 G CA 0.092 44.941 45.100 -0.419 0.000 0.847 38 G HN 1.542 nan 8.290 nan 0.000 0.594 39 G N 0.482 109.133 108.800 -0.249 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 0.930 175.720 174.900 -0.183 0.000 1.246 39 G CA 0.827 45.828 45.100 -0.165 0.000 0.919 39 G HN 1.447 nan 8.290 nan 0.000 0.577 40 N N 1.176 119.804 118.700 -0.120 0.000 2.272 40 N HA 0.199 4.939 4.740 -0.000 0.000 0.185 40 N C 1.821 177.257 175.510 -0.123 0.000 1.014 40 N CA 1.882 54.876 53.050 -0.094 0.000 0.870 40 N CB -0.449 38.008 38.487 -0.049 0.000 0.975 40 N HN 1.187 nan 8.380 nan 0.000 0.433 44 D N 3.002 123.390 120.400 -0.018 0.000 2.450 44 D HA 0.005 4.645 4.640 -0.000 0.000 0.247 44 D C 0.644 176.956 176.300 0.020 0.000 1.162 44 D CA 0.348 54.348 54.000 -0.000 0.000 0.879 44 D CB 1.101 41.899 40.800 -0.003 0.000 1.163 44 D HN 0.320 nan 8.370 nan 0.000 0.472 45 D N 2.552 122.965 120.400 0.022 0.000 2.097 45 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 45 D C 1.197 177.520 176.300 0.038 0.000 0.989 45 D CA 1.189 55.209 54.000 0.034 0.000 0.827 45 D CB 0.395 41.210 40.800 0.025 0.000 0.966 45 D HN 0.430 nan 8.370 nan 0.000 0.456 46 T N 1.236 115.803 114.554 0.023 0.000 2.788 46 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 46 T C 2.139 176.840 174.700 0.001 0.000 1.044 46 T CA 0.627 62.734 62.100 0.012 0.000 1.139 46 T CB -0.140 68.730 68.868 0.002 0.000 0.867 46 T HN 0.172 nan 8.240 nan 0.000 0.454 47 L N 1.067 122.299 121.223 0.015 0.000 2.005 47 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 47 L C 2.981 179.918 176.870 0.111 0.000 1.072 47 L CA 1.522 56.379 54.840 0.029 0.000 0.744 47 L CB -0.547 41.529 42.059 0.029 0.000 0.895 47 L HN 0.337 nan 8.230 nan 0.000 0.433 48 R N 0.233 120.823 120.500 0.151 0.000 2.081 48 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 48 R C 2.249 178.678 176.300 0.216 0.000 1.131 48 R CA 1.208 57.463 56.100 0.258 0.000 0.960 48 R CB -0.578 29.871 30.300 0.248 0.000 0.856 48 R HN 0.235 nan 8.270 nan 0.000 0.436 49 R N 0.595 121.176 120.500 0.134 0.000 2.120 49 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 49 R C 2.356 178.727 176.300 0.118 0.000 1.123 49 R CA 1.489 57.663 56.100 0.123 0.000 0.975 49 R CB -0.217 30.134 30.300 0.085 0.000 0.866 49 R HN 0.425 nan 8.270 nan 0.000 0.446 50 A N -0.125 122.720 122.820 0.041 0.000 1.930 50 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 50 A C 1.833 179.448 177.584 0.051 0.000 1.176 50 A CA 0.601 52.578 52.037 -0.099 0.000 0.632 50 A CB -0.462 18.243 19.000 -0.492 0.000 0.819 50 A HN 0.366 nan 8.150 nan 0.000 0.445 51 F N 1.257 121.202 119.950 -0.009 0.000 2.102 51 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 51 F C 2.477 178.267 175.800 -0.017 0.000 1.105 51 F CA 1.224 59.230 58.000 0.008 0.000 1.239 51 F CB -0.418 38.600 39.000 0.029 0.000 0.991 51 F HN 0.238 nan 8.300 nan 0.000 0.474 52 A N 0.344 123.190 122.820 0.043 0.000 1.933 52 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 52 A C 2.396 179.910 177.584 -0.117 0.000 1.175 52 A CA 1.754 53.778 52.037 -0.021 0.000 0.628 52 A CB -1.555 17.537 19.000 0.154 0.000 0.814 52 A HN 0.505 nan 8.150 nan 0.000 0.444 53 A N -0.225 122.562 122.820 -0.055 0.000 1.930 53 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 53 A C 1.026 178.522 177.584 -0.146 0.000 1.175 53 A CA 1.218 53.126 52.037 -0.214 0.000 0.627 53 A CB -0.457 18.599 19.000 0.094 0.000 0.815 53 A HN 0.477 nan 8.150 nan 0.000 0.443 57 F N 1.946 121.782 119.950 -0.191 0.000 2.046 57 F HA -0.098 4.428 4.527 -0.000 0.000 0.297 57 F C 1.934 177.661 175.800 -0.122 0.000 1.123 57 F CA 2.533 60.447 58.000 -0.144 0.000 1.199 57 F CB -0.187 38.744 39.000 -0.115 0.000 0.972 57 F HN 0.202 nan 8.300 nan 0.000 0.474 58 L N -0.017 121.335 121.223 0.215 0.000 2.042 58 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 58 L C 2.752 179.576 176.870 -0.077 0.000 1.076 58 L CA 1.452 56.368 54.840 0.128 0.000 0.749 58 L CB -0.834 41.286 42.059 0.102 0.000 0.893 58 L HN 0.145 nan 8.230 nan 0.000 0.432 59 R N 0.781 121.185 120.500 -0.159 0.000 2.081 59 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 59 R C 1.363 177.492 176.300 -0.284 0.000 1.131 59 R CA 1.398 57.339 56.100 -0.265 0.000 0.960 59 R CB -0.444 29.569 30.300 -0.478 0.000 0.856 59 R HN 0.435 nan 8.270 nan 0.000 0.436 60 N N -0.169 118.354 118.700 -0.295 0.000 2.421 60 N HA -0.020 4.720 4.740 -0.000 0.000 0.201 60 N C 0.287 175.637 175.510 -0.266 0.000 1.198 60 N CA 0.235 53.131 53.050 -0.256 0.000 0.838 60 N CB 0.083 38.431 38.487 -0.231 0.000 1.011 60 N HN 0.216 nan 8.380 nan 0.000 0.463 61 C N -1.408 117.748 119.300 -0.240 0.000 3.491 61 C HA 0.334 4.794 4.460 -0.000 0.000 0.298 61 C C 1.575 176.541 174.990 -0.040 0.000 1.424 61 C CA 0.116 59.028 59.018 -0.178 0.000 1.772 61 C CB -0.170 27.441 27.740 -0.215 0.000 2.447 61 C HN 0.560 nan 8.230 nan 0.000 0.670 62 G N 1.409 110.115 108.800 -0.157 0.000 2.141 62 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.231 62 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.231 62 G C -0.136 174.399 174.900 -0.609 0.000 0.984 62 G CA -0.029 44.857 45.100 -0.356 0.000 0.660 62 G HN 0.373 nan 8.290 nan 0.000 0.525 63 I N 1.083 121.426 120.570 -0.377 0.000 2.577 63 I HA 0.427 4.597 4.170 -0.000 0.000 0.300 63 I C 0.066 175.957 176.117 -0.377 0.000 0.990 63 I CA -0.942 60.140 61.300 -0.363 0.000 1.283 63 I CB 0.964 38.917 38.000 -0.079 0.000 1.411 63 I HN 0.032 nan 8.210 nan 0.000 0.515 64 H N 4.327 123.361 119.070 -0.060 0.000 2.683 64 H HA 0.331 4.887 4.556 -0.000 0.000 0.270 64 H C -2.342 172.971 175.328 -0.025 0.000 1.201 64 H CA -2.118 53.900 56.048 -0.050 0.000 1.277 64 H CB 0.487 30.224 29.762 -0.042 0.000 1.400 64 H HN 0.288 nan 8.280 nan 0.000 0.504 65 P HA 0.128 nan 4.420 nan 0.000 0.285 65 P C -0.247 177.090 177.300 0.061 0.000 1.259 65 P CA -0.511 62.615 63.100 0.042 0.000 0.794 65 P CB 2.058 33.753 31.700 -0.008 0.000 0.940 66 V N 4.389 124.345 119.914 0.070 0.000 2.380 66 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 66 V C 0.295 176.453 176.094 0.108 0.000 1.015 66 V CA -0.754 61.596 62.300 0.083 0.000 0.834 66 V CB 1.924 33.788 31.823 0.068 0.000 1.009 66 V HN 0.279 nan 8.190 nan 0.000 0.428 67 V N 5.734 125.732 119.914 0.139 0.000 2.498 67 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 67 V C -0.013 176.199 176.094 0.196 0.000 1.048 67 V CA -0.384 62.038 62.300 0.203 0.000 0.967 67 V CB 1.736 33.709 31.823 0.250 0.000 0.988 67 V HN 0.584 nan 8.190 nan 0.000 0.473 68 V N 5.340 125.367 119.914 0.189 0.000 2.407 68 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 68 V C -0.366 175.833 176.094 0.176 0.000 1.018 68 V CA -0.668 61.703 62.300 0.117 0.000 0.842 68 V CB 1.382 33.229 31.823 0.040 0.000 0.996 68 V HN 1.149 nan 8.190 nan 0.000 0.426 69 H N 2.428 121.600 119.070 0.170 0.000 2.754 69 H HA 0.975 5.531 4.556 -0.000 0.000 0.352 69 H C -0.006 175.388 175.328 0.111 0.000 1.213 69 H CA -0.336 55.819 56.048 0.177 0.000 1.244 69 H CB 2.089 32.013 29.762 0.269 0.000 1.843 69 H HN 0.749 nan 8.280 nan 0.000 0.587 70 G N -1.836 107.127 108.800 0.272 0.000 2.949 70 G HA2 0.566 4.526 3.960 -0.000 0.000 0.285 70 G HA3 0.566 4.526 3.960 -0.000 0.000 0.285 70 G C -0.648 174.387 174.900 0.225 0.000 1.395 70 G CA -0.655 44.542 45.100 0.162 0.000 0.901 70 G HN 0.952 nan 8.290 nan 0.000 0.519 71 G N -2.376 106.500 108.800 0.127 0.000 3.359 71 G HA2 0.671 4.631 3.960 -0.000 0.000 0.187 71 G HA3 0.671 4.631 3.960 -0.000 0.000 0.187 71 G C 0.777 175.705 174.900 0.047 0.000 1.294 71 G CA 0.888 46.046 45.100 0.095 0.000 0.769 71 G HN 2.181 nan 8.290 nan 0.000 0.733 72 G N 0.056 108.882 108.800 0.043 0.000 4.240 72 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.254 72 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.254 72 G C -1.091 173.823 174.900 0.023 0.000 1.712 72 G CA 0.813 45.930 45.100 0.029 0.000 1.374 72 G HN 0.599 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 65.176 63.100 0.009 0.000 0.853 73 P CB -0.161 31.536 31.700 -0.006 0.000 0.788 74 Q N -0.949 118.861 119.800 0.017 0.000 2.084 74 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 74 Q C 2.021 178.039 176.000 0.030 0.000 0.978 74 Q CA 1.369 57.186 55.803 0.022 0.000 0.844 74 Q CB -1.178 27.577 28.738 0.028 0.000 0.898 74 Q HN 0.218 nan 8.270 nan 0.000 0.426 75 I N -0.134 120.458 120.570 0.037 0.000 2.226 75 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 75 I C 2.004 178.138 176.117 0.029 0.000 1.100 75 I CA 1.562 62.884 61.300 0.037 0.000 1.374 75 I CB -0.705 37.318 38.000 0.039 0.000 1.057 75 I HN 0.166 nan 8.210 nan 0.000 0.413 76 T N 0.786 115.358 114.554 0.029 0.000 2.821 76 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 76 T C 1.178 175.896 174.700 0.031 0.000 1.046 76 T CA 0.920 63.040 62.100 0.034 0.000 1.139 76 T CB -0.460 68.433 68.868 0.041 0.000 0.871 76 T HN 0.411 nan 8.240 nan 0.000 0.454 80 R N 1.079 121.597 120.500 0.030 0.000 2.062 80 R HA 0.054 4.393 4.340 -0.000 0.000 0.226 80 R C 2.175 178.489 176.300 0.023 0.000 1.125 80 R CA 1.162 57.281 56.100 0.031 0.000 0.966 80 R CB 0.128 30.447 30.300 0.032 0.000 0.861 80 R HN 0.197 nan 8.270 nan 0.000 0.433 81 R N 0.304 120.816 120.500 0.020 0.000 2.083 81 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 81 R C 2.118 178.427 176.300 0.015 0.000 1.137 81 R CA 1.127 57.237 56.100 0.016 0.000 0.951 81 R CB -0.321 29.988 30.300 0.014 0.000 0.851 81 R HN 0.221 nan 8.270 nan 0.000 0.434 82 L N -0.201 121.031 121.223 0.016 0.000 2.362 82 L HA 0.005 4.345 4.340 -0.000 0.000 0.219 82 L C 1.049 177.928 176.870 0.015 0.000 1.134 82 L CA 1.578 56.427 54.840 0.014 0.000 0.807 82 L CB -1.243 40.825 42.059 0.014 0.000 0.927 82 L HN 0.584 nan 8.230 nan 0.000 0.447 83 G N 0.927 109.738 108.800 0.019 0.000 2.291 83 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.271 83 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.271 83 G C 0.075 174.988 174.900 0.022 0.000 1.099 83 G CA -0.202 44.910 45.100 0.021 0.000 0.919 83 G HN 0.149 nan 8.290 nan 0.000 0.496 84 I N 1.167 121.751 120.570 0.024 0.000 2.347 84 I HA 0.246 4.416 4.170 -0.000 0.000 0.283 84 I C 0.370 176.507 176.117 0.033 0.000 1.058 84 I CA -1.255 60.057 61.300 0.021 0.000 1.202 84 I CB 0.736 38.742 38.000 0.010 0.000 1.386 84 I HN 0.139 nan 8.210 nan 0.000 0.475 85 E N 4.731 124.957 120.200 0.045 0.000 2.383 85 E HA 0.113 4.463 4.350 -0.000 0.000 0.257 85 E C 0.829 177.475 176.600 0.076 0.000 1.079 85 E CA -0.036 56.411 56.400 0.079 0.000 0.934 85 E CB 0.832 30.576 29.700 0.074 0.000 0.978 85 E HN 0.674 nan 8.360 nan 0.000 0.462 86 G N 3.487 112.349 108.800 0.103 0.000 2.340 86 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.245 86 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.245 86 G C -0.111 174.774 174.900 -0.025 0.000 1.294 86 G CA -0.475 44.571 45.100 -0.091 0.000 0.896 86 G HN 0.363 nan 8.290 nan 0.000 0.522 87 D N 2.659 122.996 120.400 -0.105 0.000 2.483 87 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 87 D C 0.295 176.570 176.300 -0.042 0.000 1.173 87 D CA 0.217 54.222 54.000 0.007 0.000 0.964 87 D CB 0.366 41.164 40.800 -0.004 0.000 1.046 87 D HN 0.103 nan 8.370 nan 0.000 0.517 88 F N 1.036 121.008 119.950 0.036 0.000 2.485 88 F HA 0.111 4.638 4.527 -0.000 0.000 0.327 88 F C 1.733 177.570 175.800 0.061 0.000 1.203 88 F CA -0.088 57.943 58.000 0.052 0.000 1.295 88 F CB 0.682 39.702 39.000 0.035 0.000 1.191 88 F HN -0.028 nan 8.300 nan 0.000 0.588 89 K N 0.440 121.008 120.400 0.279 0.000 2.619 89 K HA 0.370 4.690 4.320 -0.000 0.000 0.201 89 K C -0.539 176.192 176.600 0.219 0.000 1.090 89 K CA 0.245 56.650 56.287 0.196 0.000 1.063 89 K CB 0.581 33.166 32.500 0.141 0.000 0.810 89 K HN 0.801 nan 8.250 nan 0.000 0.506 90 G N -0.084 108.851 108.800 0.225 0.000 2.884 90 G HA2 0.156 4.116 3.960 -0.000 0.000 0.261 90 G HA3 0.156 4.116 3.960 -0.000 0.000 0.261 90 G C 0.615 175.632 174.900 0.194 0.000 1.025 90 G CA 0.120 45.318 45.100 0.163 0.000 1.228 90 G HN 0.825 nan 8.290 nan 0.000 0.558 91 G N -0.693 108.154 108.800 0.078 0.000 2.217 91 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.246 91 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.246 91 G C 0.253 174.862 174.900 -0.486 0.000 0.990 91 G CA 0.751 45.735 45.100 -0.192 0.000 0.627 91 G HN 1.678 nan 8.290 nan 0.000 0.522 92 F N 0.109 120.149 119.950 0.150 0.000 2.578 92 F HA 0.691 5.218 4.527 -0.000 0.000 0.311 92 F C 0.332 176.141 175.800 0.015 0.000 1.094 92 F CA -1.043 57.012 58.000 0.091 0.000 0.923 92 F CB 1.598 40.611 39.000 0.022 0.000 1.230 92 F HN 0.135 nan 8.300 nan 0.000 0.450 93 R N 1.301 121.779 120.500 -0.036 0.000 2.459 93 R HA 0.691 5.031 4.340 -0.000 0.000 0.281 93 R C -1.405 174.783 176.300 -0.188 0.000 1.050 93 R CA -0.456 55.297 56.100 -0.577 0.000 1.055 93 R CB 1.251 31.166 30.300 -0.642 0.000 1.045 93 R HN 0.566 nan 8.270 nan 0.000 0.495 94 V N 3.364 123.156 119.914 -0.205 0.000 2.432 94 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 94 V C 0.065 176.107 176.094 -0.087 0.000 1.043 94 V CA -0.302 61.946 62.300 -0.087 0.000 0.925 94 V CB 1.638 33.427 31.823 -0.057 0.000 0.985 94 V HN 0.838 nan 8.190 nan 0.000 0.466 95 T N 3.898 118.424 114.554 -0.047 0.000 3.842 95 T HA 0.123 4.473 4.350 -0.000 0.000 0.267 95 T C 0.740 175.424 174.700 -0.027 0.000 1.173 95 T CA -0.152 61.928 62.100 -0.033 0.000 1.142 95 T CB -0.560 68.306 68.868 -0.003 0.000 1.191 95 T HN 0.954 nan 8.240 nan 0.000 0.895 96 T N 1.111 115.643 114.554 -0.037 0.000 2.856 96 T HA 0.149 4.499 4.350 -0.000 0.000 0.306 96 T C -1.524 173.159 174.700 -0.028 0.000 1.062 96 T CA -1.608 60.475 62.100 -0.029 0.000 1.083 96 T CB 0.654 69.505 68.868 -0.029 0.000 0.984 96 T HN 0.009 nan 8.240 nan 0.000 0.542 97 P HA -0.151 nan 4.420 nan 0.000 0.217 97 P C 1.407 178.689 177.300 -0.029 0.000 1.148 97 P CA 1.299 64.377 63.100 -0.036 0.000 0.834 97 P CB 0.071 31.751 31.700 -0.034 0.000 0.783 98 E N -0.540 119.647 120.200 -0.022 0.000 2.107 98 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 98 E C 1.716 178.308 176.600 -0.014 0.000 0.982 98 E CA 0.926 57.317 56.400 -0.015 0.000 0.809 98 E CB -0.184 29.509 29.700 -0.012 0.000 0.756 98 E HN -0.004 nan 8.360 nan 0.000 0.459 99 V N 1.466 121.367 119.914 -0.020 0.000 2.358 99 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 99 V C 2.470 178.558 176.094 -0.010 0.000 1.047 99 V CA 1.410 63.698 62.300 -0.019 0.000 1.035 99 V CB -0.539 31.263 31.823 -0.035 0.000 0.658 99 V HN 0.313 nan 8.190 nan 0.000 0.452 100 L N 0.697 121.911 121.223 -0.016 0.000 2.012 100 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 100 L C 1.997 178.863 176.870 -0.005 0.000 1.073 100 L CA 2.339 57.171 54.840 -0.014 0.000 0.748 100 L CB -0.777 41.258 42.059 -0.040 0.000 0.891 100 L HN 0.302 nan 8.230 nan 0.000 0.431 101 D N -1.134 119.261 120.400 -0.008 0.000 2.133 101 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 101 D C 2.180 178.492 176.300 0.019 0.000 0.997 101 D CA 1.734 55.735 54.000 0.003 0.000 0.840 101 D CB -0.049 40.750 40.800 -0.001 0.000 0.947 101 D HN 0.280 nan 8.370 nan 0.000 0.452 102 V N 0.514 120.438 119.914 0.016 0.000 2.379 102 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 102 V C 2.358 178.475 176.094 0.039 0.000 1.044 102 V CA 1.552 63.867 62.300 0.025 0.000 1.036 102 V CB -0.824 31.009 31.823 0.017 0.000 0.664 102 V HN 0.218 nan 8.190 nan 0.000 0.453 103 A N 0.513 123.354 122.820 0.034 0.000 1.851 103 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 103 A C 1.824 179.453 177.584 0.074 0.000 1.195 103 A CA 1.514 53.580 52.037 0.049 0.000 0.622 103 A CB -0.461 18.562 19.000 0.038 0.000 0.831 103 A HN 0.538 nan 8.150 nan 0.000 0.444 107 L N -0.104 121.232 121.223 0.189 0.000 1.989 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 107 L C 2.217 179.334 176.870 0.411 0.000 1.071 107 L CA 2.836 57.865 54.840 0.315 0.000 0.749 107 L CB -0.434 41.792 42.059 0.279 0.000 0.890 107 L HN 0.474 nan 8.230 nan 0.000 0.431 108 F N -0.067 119.976 119.950 0.155 0.000 2.179 108 F HA -0.012 4.515 4.527 -0.000 0.000 0.292 108 F C 2.203 178.057 175.800 0.089 0.000 1.089 108 F CA 0.908 58.989 58.000 0.136 0.000 1.295 108 F CB -0.055 38.998 39.000 0.089 0.000 1.041 108 F HN 0.000 nan 8.300 nan 0.000 0.487 109 G N -0.986 107.858 108.800 0.073 0.000 2.920 109 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.208 109 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.208 109 G C 0.962 175.837 174.900 -0.042 0.000 1.159 109 G CA 0.535 45.597 45.100 -0.062 0.000 0.784 109 G HN 0.447 nan 8.290 nan 0.000 0.535 110 Q N -1.432 118.368 119.800 -0.000 0.000 2.258 110 Q HA 0.095 4.435 4.340 -0.000 0.000 0.173 110 Q C 2.285 178.272 176.000 -0.022 0.000 0.618 110 Q CA 0.159 55.957 55.803 -0.008 0.000 0.841 110 Q CB 0.001 28.748 28.738 0.014 0.000 1.177 110 Q HN 0.049 nan 8.270 nan 0.000 0.441 111 V N 1.190 121.098 119.914 -0.010 0.000 2.252 111 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 111 V C 2.250 178.208 176.094 -0.227 0.000 1.056 111 V CA 2.320 64.564 62.300 -0.093 0.000 1.022 111 V CB -1.233 30.545 31.823 -0.076 0.000 0.641 111 V HN 0.643 nan 8.190 nan 0.000 0.445 112 G N -0.233 108.437 108.800 -0.217 0.000 2.418 112 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 112 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 112 G C 1.693 176.554 174.900 -0.065 0.000 1.158 112 G CA 0.501 45.519 45.100 -0.136 0.000 0.771 112 G HN 0.311 nan 8.290 nan 0.000 0.545 113 R N 0.737 121.188 120.500 -0.081 0.000 2.094 113 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 113 R C 2.442 178.717 176.300 -0.042 0.000 1.137 113 R CA 1.294 57.347 56.100 -0.079 0.000 0.943 113 R CB -0.793 29.454 30.300 -0.088 0.000 0.850 113 R HN 0.420 nan 8.270 nan 0.000 0.433 114 E N 0.990 121.168 120.200 -0.036 0.000 2.065 114 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 114 E C 2.227 178.832 176.600 0.008 0.000 1.016 114 E CA 0.987 57.382 56.400 -0.008 0.000 0.818 114 E CB -0.570 29.131 29.700 0.003 0.000 0.749 114 E HN 0.305 nan 8.360 nan 0.000 0.453 115 L N 0.783 122.004 121.223 -0.004 0.000 1.989 115 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 115 L C 2.603 179.491 176.870 0.031 0.000 1.071 115 L CA 1.080 55.922 54.840 0.003 0.000 0.749 115 L CB -0.271 41.768 42.059 -0.032 0.000 0.890 115 L HN 0.006 nan 8.230 nan 0.000 0.431 116 V N 0.204 120.135 119.914 0.029 0.000 2.252 116 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 116 V C 2.215 178.328 176.094 0.033 0.000 1.056 116 V CA 2.211 64.535 62.300 0.041 0.000 1.022 116 V CB -0.873 30.964 31.823 0.023 0.000 0.641 116 V HN 0.539 nan 8.190 nan 0.000 0.445 117 N N -0.067 118.640 118.700 0.012 0.000 2.223 117 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 117 N C 1.830 177.351 175.510 0.019 0.000 1.016 117 N CA 1.295 54.347 53.050 0.003 0.000 0.863 117 N CB -0.270 38.211 38.487 -0.009 0.000 0.983 117 N HN 0.415 nan 8.380 nan 0.000 0.429 118 L N 0.774 122.023 121.223 0.043 0.000 2.056 118 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 118 L C 2.129 179.081 176.870 0.136 0.000 1.078 118 L CA 0.695 55.579 54.840 0.074 0.000 0.749 118 L CB -0.227 41.885 42.059 0.089 0.000 0.901 118 L HN 0.093 nan 8.230 nan 0.000 0.433 119 I N -0.092 120.560 120.570 0.136 0.000 2.163 119 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 119 I C 1.672 177.922 176.117 0.223 0.000 1.081 119 I CA 1.315 62.739 61.300 0.205 0.000 1.353 119 I CB -1.341 36.747 38.000 0.147 0.000 1.054 119 I HN 0.331 nan 8.210 nan 0.000 0.407 120 N N 1.633 120.384 118.700 0.085 0.000 2.626 120 N HA -0.030 4.710 4.740 -0.000 0.000 0.193 120 N C 1.485 176.949 175.510 -0.077 0.000 1.213 120 N CA 0.706 53.739 53.050 -0.030 0.000 0.914 120 N CB -0.116 38.345 38.487 -0.044 0.000 0.994 120 N HN 0.350 nan 8.380 nan 0.000 0.447 121 A N -0.409 122.377 122.820 -0.057 0.000 2.208 121 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 121 A C 1.270 178.640 177.584 -0.357 0.000 1.161 121 A CA 0.585 52.500 52.037 -0.204 0.000 0.782 121 A CB -0.153 18.703 19.000 -0.241 0.000 0.816 121 A HN 0.347 nan 8.150 nan 0.000 0.477 122 H N -1.345 117.697 119.070 -0.047 0.000 2.874 122 H HA 0.352 4.908 4.556 -0.000 0.000 0.264 122 H C 0.931 176.124 175.328 -0.226 0.000 1.007 122 H CA 0.829 56.869 56.048 -0.014 0.000 1.207 122 H CB 1.010 30.867 29.762 0.160 0.000 1.487 122 H HN 0.529 nan 8.280 nan 0.000 0.505 123 G N 1.002 109.524 108.800 -0.464 0.000 2.336 123 G HA2 0.026 3.986 3.960 -0.000 0.000 0.300 123 G HA3 0.026 3.986 3.960 -0.000 0.000 0.300 123 G C -3.008 171.317 174.900 -0.957 0.000 1.375 123 G CA -1.108 43.441 45.100 -0.917 0.000 0.885 123 G HN -0.263 nan 8.290 nan 0.000 0.599 124 P HA 0.248 nan 4.420 nan 0.000 0.235 124 P C -0.219 177.043 177.300 -0.063 0.000 1.765 124 P CA 0.278 63.232 63.100 -0.244 0.000 1.034 124 P CB -0.725 30.913 31.700 -0.103 0.000 1.984 125 Y N 0.656 120.979 120.300 0.039 0.000 2.331 125 Y HA 0.314 4.864 4.550 -0.000 0.000 0.282 125 Y C 1.642 177.567 175.900 0.041 0.000 1.140 125 Y CA -0.797 57.326 58.100 0.038 0.000 1.198 125 Y CB -0.605 37.879 38.460 0.039 0.000 1.159 125 Y HN -0.034 nan 8.280 nan 0.000 0.512 126 A N 1.539 124.493 122.820 0.223 0.000 2.540 126 A HA 0.372 4.692 4.320 -0.000 0.000 0.239 126 A C -0.588 177.061 177.584 0.108 0.000 1.061 126 A CA 0.253 52.377 52.037 0.145 0.000 0.758 126 A CB -0.173 18.900 19.000 0.121 0.000 0.991 126 A HN 0.140 nan 8.150 nan 0.000 0.502 127 V N 2.572 122.554 119.914 0.114 0.000 2.612 127 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 127 V C 0.670 176.851 176.094 0.146 0.000 1.059 127 V CA -0.132 62.233 62.300 0.108 0.000 0.886 127 V CB 1.807 33.690 31.823 0.100 0.000 1.007 127 V HN 1.277 nan 8.190 nan 0.000 0.426 128 G N 5.707 114.600 108.800 0.155 0.000 2.390 128 G HA2 0.698 4.658 3.960 -0.000 0.000 0.270 128 G HA3 0.698 4.658 3.960 -0.000 0.000 0.270 128 G C -0.585 174.570 174.900 0.426 0.000 1.211 128 G CA -0.173 45.091 45.100 0.273 0.000 0.842 128 G HN 0.763 nan 8.290 nan 0.000 0.519 129 I N -0.550 120.286 120.570 0.443 0.000 3.093 129 I HA 0.808 4.978 4.170 -0.000 0.000 0.308 129 I C -0.382 175.745 176.117 0.017 0.000 1.303 129 I CA -0.945 60.499 61.300 0.239 0.000 0.975 129 I CB 1.479 39.558 38.000 0.133 0.000 1.286 129 I HN 0.661 nan 8.210 nan 0.000 0.459 130 T N -1.151 113.228 114.554 -0.292 0.000 2.858 130 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 130 T C 0.909 175.263 174.700 -0.577 0.000 1.052 130 T CA -0.065 61.809 62.100 -0.377 0.000 1.009 130 T CB 1.318 69.816 68.868 -0.616 0.000 1.241 130 T HN 1.037 nan 8.240 nan 0.000 0.542 131 G N -0.468 107.734 108.800 -0.998 0.000 2.509 131 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.218 131 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.218 131 G C 1.008 175.494 174.900 -0.690 0.000 1.124 131 G CA 0.539 44.681 45.100 -1.596 0.000 0.776 131 G HN 0.859 nan 8.290 nan 0.000 0.547 132 E N 0.544 120.462 120.200 -0.470 0.000 2.072 132 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 132 E C 0.069 176.531 176.600 -0.229 0.000 0.985 132 E CA 0.484 56.708 56.400 -0.295 0.000 0.801 132 E CB -0.029 29.514 29.700 -0.262 0.000 0.750 132 E HN 0.412 nan 8.360 nan 0.000 0.452 133 D N 0.254 120.514 120.400 -0.234 0.000 2.412 133 D HA 0.194 4.834 4.640 -0.000 0.000 0.257 133 D C 0.195 176.430 176.300 -0.109 0.000 1.217 133 D CA 0.811 54.733 54.000 -0.129 0.000 0.897 133 D CB 0.667 41.420 40.800 -0.079 0.000 1.132 133 D HN 0.254 nan 8.370 nan 0.000 0.493 134 A N 3.878 126.656 122.820 -0.070 0.000 2.799 134 A HA -0.406 3.914 4.320 -0.000 0.000 0.274 134 A C 0.958 178.501 177.584 -0.068 0.000 1.393 134 A CA 1.348 53.355 52.037 -0.050 0.000 0.909 134 A CB -2.148 16.836 19.000 -0.026 0.000 1.012 134 A HN 0.782 nan 8.150 nan 0.000 0.653 135 Q N -2.983 116.749 119.800 -0.113 0.000 2.451 135 Q HA -0.261 4.079 4.340 -0.000 0.000 0.305 135 Q C 0.864 176.794 176.000 -0.116 0.000 1.345 135 Q CA 0.795 56.521 55.803 -0.128 0.000 0.854 135 Q CB -1.842 26.854 28.738 -0.071 0.000 1.162 135 Q HN 0.839 nan 8.270 nan 0.000 0.440 136 L N -0.582 120.541 121.223 -0.165 0.000 2.081 136 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 136 L C 0.828 177.763 176.870 0.108 0.000 1.080 136 L CA 1.573 56.390 54.840 -0.038 0.000 0.754 136 L CB -0.146 41.907 42.059 -0.010 0.000 0.893 136 L HN 0.467 nan 8.230 nan 0.000 0.433 137 F N -3.017 116.922 119.950 -0.018 0.000 2.639 137 F HA 0.437 4.964 4.527 -0.000 0.000 0.320 137 F C -0.213 175.578 175.800 -0.015 0.000 1.128 137 F CA -1.438 56.553 58.000 -0.015 0.000 1.037 137 F CB 0.138 39.129 39.000 -0.014 0.000 1.288 137 F HN -0.224 nan 8.300 nan 0.000 0.463 138 T N 0.320 114.968 114.554 0.157 0.000 2.862 138 T HA 0.925 5.275 4.350 -0.000 0.000 0.276 138 T C -0.228 174.561 174.700 0.147 0.000 0.974 138 T CA -0.153 62.001 62.100 0.090 0.000 0.966 138 T CB 1.678 70.576 68.868 0.050 0.000 1.072 138 T HN 1.497 nan 8.240 nan 0.000 0.538 139 A N 0.406 123.286 122.820 0.100 0.000 2.469 139 A HA 0.780 5.100 4.320 -0.000 0.000 0.299 139 A C -0.437 177.140 177.584 -0.012 0.000 1.098 139 A CA -0.821 51.256 52.037 0.067 0.000 0.737 139 A CB 1.674 20.731 19.000 0.095 0.000 1.312 139 A HN 1.669 nan 8.150 nan 0.000 0.414 140 V N -0.729 119.138 119.914 -0.078 0.000 2.487 140 V HA 0.761 4.881 4.120 -0.000 0.000 0.298 140 V C -0.032 175.922 176.094 -0.234 0.000 1.028 140 V CA -1.055 61.172 62.300 -0.122 0.000 0.860 140 V CB 1.085 32.867 31.823 -0.069 0.000 0.991 140 V HN 0.999 nan 8.190 nan 0.000 0.427 141 R N 3.433 123.736 120.500 -0.328 0.000 2.523 141 R HA 0.112 4.452 4.340 -0.000 0.000 0.281 141 R C 0.035 176.213 176.300 -0.204 0.000 0.969 141 R CA 0.725 56.600 56.100 -0.375 0.000 1.093 141 R CB 0.052 30.211 30.300 -0.234 0.000 0.917 141 R HN 0.963 nan 8.270 nan 0.000 0.408 142 R N 2.259 122.647 120.500 -0.187 0.000 2.589 142 R HA 0.426 4.766 4.340 -0.000 0.000 0.293 142 R C -1.191 175.032 176.300 -0.127 0.000 0.963 142 R CA -0.467 55.554 56.100 -0.131 0.000 0.905 142 R CB 1.594 31.825 30.300 -0.115 0.000 1.144 142 R HN 0.625 nan 8.270 nan 0.000 0.459 143 S N 3.226 118.855 115.700 -0.119 0.000 2.707 143 S HA 0.192 4.662 4.470 -0.000 0.000 0.312 143 S C -1.251 173.257 174.600 -0.154 0.000 1.116 143 S CA -0.629 57.491 58.200 -0.133 0.000 1.078 143 S CB 1.448 64.591 63.200 -0.096 0.000 0.997 143 S HN 0.420 nan 8.310 nan 0.000 0.477 144 V N 7.377 127.144 119.914 -0.245 0.000 2.258 144 V HA 0.440 4.560 4.120 -0.000 0.000 0.258 144 V C 0.419 176.379 176.094 -0.223 0.000 1.121 144 V CA -0.205 61.932 62.300 -0.271 0.000 0.942 144 V CB 0.026 31.549 31.823 -0.500 0.000 1.170 144 V HN 1.007 nan 8.190 nan 0.000 0.487 145 T N 3.766 118.254 114.554 -0.110 0.000 2.902 145 T HA 0.249 4.599 4.350 -0.000 0.000 0.301 145 T C 1.090 175.782 174.700 -0.012 0.000 1.012 145 T CA -0.013 62.052 62.100 -0.058 0.000 1.151 145 T CB 1.379 70.226 68.868 -0.035 0.000 0.946 145 T HN 0.361 nan 8.240 nan 0.000 0.542 146 V N 1.947 121.874 119.914 0.021 0.000 2.325 146 V HA 0.092 4.212 4.120 -0.000 0.000 0.229 146 V C 0.656 176.781 176.094 0.050 0.000 1.062 146 V CA 0.963 63.310 62.300 0.078 0.000 1.039 146 V CB -0.360 31.527 31.823 0.107 0.000 0.667 146 V HN 0.843 nan 8.190 nan 0.000 0.474 147 D N -0.447 119.975 120.400 0.037 0.000 2.472 147 D HA 0.508 5.148 4.640 -0.000 0.000 0.234 147 D C 0.851 177.159 176.300 0.014 0.000 1.088 147 D CA 0.842 54.856 54.000 0.024 0.000 0.882 147 D CB 0.609 41.423 40.800 0.024 0.000 1.037 147 D HN 0.505 nan 8.370 nan 0.000 0.520 148 G N 1.337 110.143 108.800 0.009 0.000 2.708 148 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.229 148 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.229 148 G C 0.198 175.097 174.900 -0.002 0.000 1.236 148 G CA 0.392 45.494 45.100 0.003 0.000 0.749 148 G HN 0.867 nan 8.290 nan 0.000 0.515 149 V N -0.995 118.918 119.914 -0.002 0.000 3.106 149 V HA 0.738 4.858 4.120 -0.000 0.000 0.280 149 V C -0.102 175.986 176.094 -0.010 0.000 1.525 149 V CA 0.867 63.161 62.300 -0.010 0.000 0.999 149 V CB 1.601 33.418 31.823 -0.010 0.000 1.186 149 V HN 2.063 nan 8.190 nan 0.000 0.448 150 A N 3.501 126.306 122.820 -0.025 0.000 2.736 150 A HA 0.586 4.906 4.320 -0.000 0.000 0.222 150 A C 0.735 178.291 177.584 -0.047 0.000 1.267 150 A CA 1.760 53.780 52.037 -0.028 0.000 1.026 150 A CB -0.371 18.611 19.000 -0.030 0.000 1.281 150 A HN 2.665 nan 8.150 nan 0.000 0.577 151 T N -0.727 113.795 114.554 -0.053 0.000 0.542 151 T HA -0.260 4.090 4.350 -0.000 0.000 0.774 151 T C -0.205 174.447 174.700 -0.079 0.000 0.992 151 T CA 1.239 63.306 62.100 -0.056 0.000 4.076 151 T CB -1.911 66.935 68.868 -0.036 0.000 2.303 151 T HN 1.739 nan 8.240 nan 0.000 0.398 152 D N 0.754 121.115 120.400 -0.065 0.000 2.450 152 D HA 0.291 4.931 4.640 -0.000 0.000 0.247 152 D C 1.152 177.406 176.300 -0.076 0.000 1.162 152 D CA -0.246 53.710 54.000 -0.073 0.000 0.879 152 D CB 0.268 41.041 40.800 -0.044 0.000 1.163 152 D HN 0.747 nan 8.370 nan 0.000 0.472 153 I N 1.763 122.263 120.570 -0.116 0.000 3.428 153 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 153 I C 0.835 176.917 176.117 -0.059 0.000 1.287 153 I CA 1.226 62.454 61.300 -0.120 0.000 1.396 153 I CB -1.067 36.781 38.000 -0.253 0.000 1.062 153 I HN 0.824 nan 8.210 nan 0.000 0.471 154 G N 0.747 109.525 108.800 -0.038 0.000 2.255 154 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 154 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 154 G C -0.377 174.556 174.900 0.056 0.000 1.307 154 G CA -0.423 44.677 45.100 0.000 0.000 1.162 154 G HN 0.078 nan 8.290 nan 0.000 0.494 155 L N 1.326 122.602 121.223 0.089 0.000 2.650 155 L HA 0.395 4.734 4.340 -0.000 0.000 0.239 155 L C 0.091 177.147 176.870 0.310 0.000 1.412 155 L CA -0.154 54.831 54.840 0.243 0.000 1.219 155 L CB -0.484 41.587 42.059 0.021 0.000 1.534 155 L HN 0.299 nan 8.230 nan 0.000 0.430 156 V N -0.323 119.684 119.914 0.155 0.000 2.715 156 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 156 V C 0.507 176.550 176.094 -0.085 0.000 1.054 156 V CA -0.519 61.809 62.300 0.047 0.000 0.928 156 V CB 1.823 33.641 31.823 -0.009 0.000 1.007 156 V HN 0.497 nan 8.190 nan 0.000 0.437 157 G N 1.851 110.602 108.800 -0.082 0.000 2.606 157 G HA2 0.569 4.529 3.960 -0.000 0.000 0.300 157 G HA3 0.569 4.529 3.960 -0.000 0.000 0.300 157 G C -2.157 172.702 174.900 -0.068 0.000 1.360 157 G CA -0.547 44.461 45.100 -0.152 0.000 0.783 157 G HN 0.511 nan 8.290 nan 0.000 0.484 158 D N -0.567 119.791 120.400 -0.070 0.000 2.350 158 D HA 0.449 5.089 4.640 -0.000 0.000 0.238 158 D C -0.040 176.251 176.300 -0.015 0.000 0.989 158 D CA -0.386 53.591 54.000 -0.038 0.000 0.921 158 D CB 2.547 43.320 40.800 -0.044 0.000 1.297 158 D HN 0.174 nan 8.370 nan 0.000 0.490 159 V N 2.082 121.986 119.914 -0.017 0.000 2.450 159 V HA -0.059 4.061 4.120 -0.000 0.000 0.281 159 V C 1.081 177.178 176.094 0.005 0.000 1.019 159 V CA 0.450 62.751 62.300 0.002 0.000 1.062 159 V CB 0.839 32.596 31.823 -0.109 0.000 0.979 159 V HN 0.552 nan 8.190 nan 0.000 0.477 160 D N 3.844 124.268 120.400 0.040 0.000 2.278 160 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 160 D C 0.792 177.111 176.300 0.032 0.000 1.020 160 D CA 1.071 55.085 54.000 0.024 0.000 0.922 160 D CB 0.413 41.227 40.800 0.023 0.000 1.051 160 D HN 0.699 nan 8.370 nan 0.000 0.452 161 Q N -0.453 119.383 119.800 0.061 0.000 2.297 161 Q HA 0.654 4.994 4.340 -0.000 0.000 0.268 161 Q C -1.253 174.813 176.000 0.109 0.000 1.045 161 Q CA -1.043 54.796 55.803 0.061 0.000 0.861 161 Q CB 3.277 32.043 28.738 0.048 0.000 1.344 161 Q HN -0.007 nan 8.270 nan 0.000 0.452 162 V N 0.839 120.806 119.914 0.087 0.000 2.760 162 V HA 0.245 4.365 4.120 -0.000 0.000 0.309 162 V C -0.784 175.363 176.094 0.089 0.000 1.077 162 V CA -0.864 61.510 62.300 0.124 0.000 0.910 162 V CB 1.934 33.795 31.823 0.063 0.000 1.008 162 V HN 0.818 nan 8.190 nan 0.000 0.424 163 N N 1.941 120.704 118.700 0.104 0.000 3.188 163 N HA 0.040 4.780 4.740 -0.000 0.000 0.279 163 N C 1.519 177.064 175.510 0.059 0.000 1.213 163 N CA 0.431 53.520 53.050 0.065 0.000 1.138 163 N CB 0.683 39.201 38.487 0.052 0.000 1.417 163 N HN 0.942 nan 8.380 nan 0.000 0.526 164 T N -0.536 114.045 114.554 0.045 0.000 2.778 164 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 164 T C 1.795 176.510 174.700 0.024 0.000 1.050 164 T CA 1.309 63.429 62.100 0.033 0.000 1.137 164 T CB -0.169 68.713 68.868 0.022 0.000 0.860 164 T HN 0.377 nan 8.240 nan 0.000 0.468 165 A N 2.744 125.577 122.820 0.022 0.000 1.841 165 A HA 0.421 4.741 4.320 -0.000 0.000 0.216 165 A C 2.027 179.619 177.584 0.013 0.000 1.199 165 A CA 1.349 53.394 52.037 0.014 0.000 0.621 165 A CB -1.556 17.451 19.000 0.013 0.000 0.835 165 A HN 1.006 nan 8.150 nan 0.000 0.445 169 D N 0.718 121.101 120.400 -0.029 0.000 2.149 169 D HA -0.018 4.622 4.640 -0.000 0.000 0.201 169 D C 2.170 178.451 176.300 -0.032 0.000 0.972 169 D CA 1.158 55.142 54.000 -0.027 0.000 0.835 169 D CB 0.286 41.082 40.800 -0.007 0.000 0.966 169 D HN 0.186 nan 8.370 nan 0.000 0.476 170 L N 0.302 121.514 121.223 -0.018 0.000 1.994 170 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 170 L C 2.471 179.317 176.870 -0.040 0.000 1.071 170 L CA 0.924 55.760 54.840 -0.007 0.000 0.745 170 L CB -0.483 41.589 42.059 0.023 0.000 0.892 170 L HN 0.073 nan 8.230 nan 0.000 0.431 171 V N -2.922 116.939 119.914 -0.088 0.000 2.594 171 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 171 V C 2.446 178.353 176.094 -0.311 0.000 1.069 171 V CA 1.504 63.689 62.300 -0.192 0.000 1.082 171 V CB -1.353 30.305 31.823 -0.275 0.000 0.680 171 V HN 0.353 nan 8.190 nan 0.000 0.469 172 A N 0.846 123.533 122.820 -0.221 0.000 1.897 172 A HA 0.249 4.569 4.320 -0.000 0.000 0.215 172 A C 2.351 179.889 177.584 -0.076 0.000 1.181 172 A CA 1.640 53.575 52.037 -0.169 0.000 0.620 172 A CB -0.897 18.042 19.000 -0.101 0.000 0.821 172 A HN 0.953 nan 8.150 nan 0.000 0.443 173 A N -1.620 121.175 122.820 -0.042 0.000 2.239 173 A HA 0.380 4.700 4.320 -0.000 0.000 0.209 173 A C 1.760 179.357 177.584 0.021 0.000 1.171 173 A CA 1.290 53.326 52.037 -0.001 0.000 0.768 173 A CB -1.049 17.958 19.000 0.011 0.000 0.790 173 A HN 1.908 nan 8.150 nan 0.000 0.478 174 G N -1.152 107.652 108.800 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 0.132 175.074 174.900 0.070 0.000 0.982 174 G CA 0.089 45.213 45.100 0.040 0.000 0.662 174 G HN 0.473 nan 8.290 nan 0.000 0.527 175 R N -0.153 120.383 120.500 0.060 0.000 2.500 175 R HA 0.654 4.994 4.340 -0.000 0.000 0.277 175 R C 0.436 176.783 176.300 0.078 0.000 1.026 175 R CA -0.962 55.194 56.100 0.095 0.000 1.058 175 R CB 0.679 31.026 30.300 0.079 0.000 1.078 175 R HN 0.294 nan 8.270 nan 0.000 0.509 176 I N 4.420 125.055 120.570 0.108 0.000 2.388 176 I HA 0.200 4.370 4.170 -0.000 0.000 0.281 176 I C -1.949 174.231 176.117 0.107 0.000 1.046 176 I CA -2.117 59.237 61.300 0.089 0.000 1.187 176 I CB 1.720 39.771 38.000 0.085 0.000 1.351 176 I HN 0.140 nan 8.210 nan 0.000 0.472 177 P HA 0.056 nan 4.420 nan 0.000 0.271 177 P C -0.468 176.923 177.300 0.152 0.000 1.220 177 P CA -0.017 63.158 63.100 0.125 0.000 0.768 177 P CB 1.571 33.339 31.700 0.112 0.000 0.848 178 V N 5.244 125.271 119.914 0.188 0.000 2.275 178 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 178 V C 0.516 176.784 176.094 0.290 0.000 1.028 178 V CA -0.684 61.762 62.300 0.243 0.000 0.810 178 V CB 1.419 33.386 31.823 0.240 0.000 1.043 178 V HN 0.285 nan 8.190 nan 0.000 0.453 179 V N 3.673 123.729 119.914 0.236 0.000 2.546 179 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 179 V C 0.575 176.691 176.094 0.036 0.000 1.050 179 V CA -0.048 62.365 62.300 0.189 0.000 0.981 179 V CB 1.609 33.528 31.823 0.161 0.000 0.990 179 V HN 0.816 nan 8.190 nan 0.000 0.474 180 S N 2.312 118.044 115.700 0.054 0.000 2.532 180 S HA 0.215 4.685 4.470 -0.000 0.000 0.318 180 S C 0.592 175.183 174.600 -0.015 0.000 1.083 180 S CA -0.583 57.546 58.200 -0.118 0.000 1.131 180 S CB 0.851 64.169 63.200 0.197 0.000 0.973 180 S HN 1.005 nan 8.310 nan 0.000 0.468 181 T N 2.476 117.005 114.554 -0.041 0.000 3.042 181 T HA 0.133 4.483 4.350 -0.000 0.000 0.220 181 T C -0.118 174.640 174.700 0.096 0.000 1.051 181 T CA 0.254 62.398 62.100 0.074 0.000 2.347 181 T CB -1.258 67.612 68.868 0.005 0.000 1.061 181 T HN 0.431 nan 8.240 nan 0.000 0.540 182 L N 1.953 123.245 121.223 0.114 0.000 2.528 182 L HA 0.726 5.066 4.340 -0.000 0.000 0.267 182 L C -0.161 176.685 176.870 -0.039 0.000 0.961 182 L CA -0.928 53.928 54.840 0.026 0.000 0.866 182 L CB 1.840 43.862 42.059 -0.063 0.000 1.248 182 L HN 0.632 nan 8.230 nan 0.000 0.404 183 A N 4.164 127.000 122.820 0.025 0.000 2.430 183 A HA 1.036 5.356 4.320 -0.000 0.000 0.300 183 A C -2.903 174.675 177.584 -0.010 0.000 1.124 183 A CA -1.785 50.217 52.037 -0.057 0.000 0.766 183 A CB 1.935 20.998 19.000 0.106 0.000 1.328 183 A HN 0.346 nan 8.150 nan 0.000 0.424 184 P HA 0.352 nan 4.420 nan 0.000 0.276 184 P C -0.843 176.504 177.300 0.078 0.000 1.244 184 P CA -0.089 63.000 63.100 -0.019 0.000 0.801 184 P CB 0.750 32.413 31.700 -0.062 0.000 1.006 185 D N 0.249 120.711 120.400 0.103 0.000 2.451 185 D HA 0.354 4.994 4.640 -0.000 0.000 0.259 185 D C 1.197 177.536 176.300 0.066 0.000 1.201 185 D CA -0.403 53.695 54.000 0.165 0.000 1.028 185 D CB 0.738 41.666 40.800 0.213 0.000 1.095 185 D HN 0.219 nan 8.370 nan 0.000 0.539 186 A N 0.434 123.286 122.820 0.053 0.000 2.019 186 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 186 A C 1.197 178.791 177.584 0.017 0.000 1.164 186 A CA 1.466 53.518 52.037 0.025 0.000 0.644 186 A CB -0.303 18.707 19.000 0.018 0.000 0.805 186 A HN 0.603 nan 8.150 nan 0.000 0.449 187 D N -1.550 118.863 120.400 0.022 0.000 2.340 187 D HA 0.304 4.944 4.640 -0.000 0.000 0.217 187 D C 1.216 177.514 176.300 -0.004 0.000 1.081 187 D CA 0.895 54.900 54.000 0.008 0.000 0.842 187 D CB 0.141 40.948 40.800 0.010 0.000 0.934 187 D HN 0.584 nan 8.370 nan 0.000 0.511 188 G N 0.548 109.346 108.800 -0.004 0.000 2.157 188 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.239 188 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.239 188 G C 0.344 175.213 174.900 -0.051 0.000 0.982 188 G CA 0.055 45.140 45.100 -0.026 0.000 0.650 188 G HN 0.280 nan 8.290 nan 0.000 0.527 189 V N 1.705 121.586 119.914 -0.055 0.000 2.439 189 V HA 0.408 4.528 4.120 -0.000 0.000 0.271 189 V C 1.369 177.300 176.094 -0.272 0.000 1.040 189 V CA -0.633 61.573 62.300 -0.156 0.000 1.002 189 V CB 1.338 33.059 31.823 -0.170 0.000 1.000 189 V HN 0.283 nan 8.190 nan 0.000 0.477 190 V N 6.193 125.959 119.914 -0.247 0.000 2.673 190 V HA 0.136 4.256 4.120 -0.000 0.000 0.303 190 V C 0.344 176.214 176.094 -0.374 0.000 1.046 190 V CA 0.268 62.438 62.300 -0.216 0.000 1.126 190 V CB -0.059 31.678 31.823 -0.142 0.000 0.934 190 V HN 0.822 nan 8.190 nan 0.000 0.487 191 H N 2.700 121.754 119.070 -0.026 0.000 2.865 191 H HA 0.394 4.950 4.556 -0.000 0.000 0.372 191 H C -0.497 174.830 175.328 -0.002 0.000 1.173 191 H CA -0.843 55.198 56.048 -0.012 0.000 1.147 191 H CB 2.056 31.815 29.762 -0.006 0.000 1.805 191 H HN 0.545 nan 8.280 nan 0.000 0.553 192 N N 1.776 120.563 118.700 0.146 0.000 2.419 192 N HA 0.267 5.007 4.740 -0.000 0.000 0.277 192 N C -0.721 174.838 175.510 0.082 0.000 1.006 192 N CA -0.251 52.851 53.050 0.087 0.000 0.923 192 N CB 0.615 39.139 38.487 0.061 0.000 1.140 192 N HN 0.450 nan 8.380 nan 0.000 0.488 193 I N 1.725 122.338 120.570 0.073 0.000 2.562 193 I HA 0.220 4.390 4.170 -0.000 0.000 0.301 193 I C 0.840 176.973 176.117 0.026 0.000 1.003 193 I CA -1.016 60.313 61.300 0.049 0.000 1.127 193 I CB 1.468 39.507 38.000 0.064 0.000 1.304 193 I HN 0.445 nan 8.210 nan 0.000 0.446 194 N N 3.563 122.271 118.700 0.013 0.000 2.438 194 N HA 0.020 4.760 4.740 -0.000 0.000 0.267 194 N C 0.795 176.301 175.510 -0.007 0.000 1.222 194 N CA 0.301 53.358 53.050 0.010 0.000 0.930 194 N CB 1.496 39.989 38.487 0.011 0.000 1.083 194 N HN 0.842 nan 8.380 nan 0.000 0.476 195 A N 4.825 127.642 122.820 -0.005 0.000 1.892 195 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 195 A C 1.675 179.250 177.584 -0.016 0.000 1.188 195 A CA 1.685 53.712 52.037 -0.017 0.000 0.631 195 A CB -0.335 18.664 19.000 -0.002 0.000 0.822 195 A HN 0.816 nan 8.150 nan 0.000 0.447 196 D N -0.550 119.847 120.400 -0.004 0.000 2.092 196 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 196 D C 2.356 178.647 176.300 -0.014 0.000 0.994 196 D CA 2.515 56.514 54.000 -0.002 0.000 0.828 196 D CB -0.766 40.038 40.800 0.006 0.000 0.963 196 D HN 0.660 nan 8.370 nan 0.000 0.450 197 T N -0.321 114.221 114.554 -0.019 0.000 2.746 197 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 197 T C 2.177 176.841 174.700 -0.060 0.000 1.039 197 T CA 1.685 63.766 62.100 -0.031 0.000 1.142 197 T CB -0.383 68.469 68.868 -0.026 0.000 0.866 197 T HN 0.104 nan 8.240 nan 0.000 0.444 198 A N 2.219 124.993 122.820 -0.078 0.000 1.883 198 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 198 A C 2.900 180.388 177.584 -0.161 0.000 1.186 198 A CA 2.241 54.187 52.037 -0.151 0.000 0.624 198 A CB -1.553 17.351 19.000 -0.160 0.000 0.822 198 A HN 0.832 nan 8.150 nan 0.000 0.444 199 A N -0.191 122.572 122.820 -0.095 0.000 1.917 199 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 199 A C 2.507 180.058 177.584 -0.054 0.000 1.182 199 A CA 2.391 54.391 52.037 -0.062 0.000 0.633 199 A CB -1.038 17.956 19.000 -0.009 0.000 0.819 199 A HN 1.135 nan 8.150 nan 0.000 0.448 200 A N -0.318 122.475 122.820 -0.046 0.000 1.898 200 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 200 A C 2.514 180.067 177.584 -0.052 0.000 1.181 200 A CA 2.048 54.064 52.037 -0.034 0.000 0.620 200 A CB -1.024 17.960 19.000 -0.025 0.000 0.819 200 A HN 1.050 nan 8.150 nan 0.000 0.442 201 A N 0.105 122.876 122.820 -0.082 0.000 1.851 201 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 201 A C 2.361 179.882 177.584 -0.105 0.000 1.195 201 A CA 2.618 54.598 52.037 -0.096 0.000 0.622 201 A CB -1.435 17.484 19.000 -0.135 0.000 0.831 201 A HN 1.192 nan 8.150 nan 0.000 0.444 202 V N -2.225 117.595 119.914 -0.156 0.000 2.490 202 V HA -0.060 4.060 4.120 -0.000 0.000 0.250 202 V C 2.494 178.554 176.094 -0.058 0.000 1.061 202 V CA 1.846 64.067 62.300 -0.132 0.000 1.064 202 V CB -1.591 30.122 31.823 -0.182 0.000 0.670 202 V HN 0.569 nan 8.190 nan 0.000 0.461 203 A N 0.799 123.593 122.820 -0.043 0.000 1.858 203 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 203 A C 2.362 179.943 177.584 -0.005 0.000 1.190 203 A CA 2.169 54.199 52.037 -0.011 0.000 0.617 203 A CB -0.767 18.232 19.000 -0.002 0.000 0.827 203 A HN 0.739 nan 8.150 nan 0.000 0.443 204 E N -0.105 120.087 120.200 -0.013 0.000 2.051 204 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 204 E C 2.128 178.725 176.600 -0.005 0.000 0.991 204 E CA 1.160 57.556 56.400 -0.007 0.000 0.799 204 E CB -0.319 29.373 29.700 -0.012 0.000 0.748 204 E HN 0.491 nan 8.360 nan 0.000 0.449 205 A N 1.219 124.031 122.820 -0.013 0.000 1.908 205 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 205 A C 2.176 179.762 177.584 0.004 0.000 1.181 205 A CA 1.358 53.392 52.037 -0.005 0.000 0.627 205 A CB -0.625 18.367 19.000 -0.012 0.000 0.818 205 A HN 0.361 nan 8.150 nan 0.000 0.445 206 L N -0.958 120.268 121.223 0.005 0.000 2.599 206 L HA 0.176 4.516 4.340 -0.000 0.000 0.230 206 L C 1.460 178.342 176.870 0.020 0.000 1.141 206 L CA 0.360 55.209 54.840 0.014 0.000 0.877 206 L CB -0.519 41.550 42.059 0.017 0.000 1.009 206 L HN 0.578 nan 8.230 nan 0.000 0.447 207 G N 1.203 110.013 108.800 0.017 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 0.353 175.272 174.900 0.031 0.000 1.059 207 G CA 0.117 45.231 45.100 0.022 0.000 0.982 207 G HN 0.506 nan 8.290 nan 0.000 0.505 208 A N -0.646 122.192 122.820 0.030 0.000 2.462 208 A HA 0.628 4.948 4.320 -0.000 0.000 0.243 208 A C 1.282 178.891 177.584 0.041 0.000 1.076 208 A CA 1.072 53.132 52.037 0.038 0.000 0.773 208 A CB 0.457 19.478 19.000 0.035 0.000 1.010 208 A HN 0.765 nan 8.150 nan 0.000 0.493 209 E N 0.954 121.181 120.200 0.046 0.000 2.208 209 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 209 E C 0.194 176.829 176.600 0.058 0.000 0.988 209 E CA 1.512 57.943 56.400 0.051 0.000 0.828 209 E CB 0.015 29.745 29.700 0.051 0.000 0.763 209 E HN 0.616 nan 8.360 nan 0.000 0.478 210 K N -0.920 119.511 120.400 0.052 0.000 2.556 210 K HA 0.397 4.717 4.320 -0.000 0.000 0.274 210 K C -1.937 174.702 176.600 0.065 0.000 0.966 210 K CA -1.031 55.299 56.287 0.072 0.000 0.865 210 K CB 1.854 34.372 32.500 0.030 0.000 1.444 210 K HN -0.034 nan 8.250 nan 0.000 0.433 211 L N 3.191 124.475 121.223 0.102 0.000 2.404 211 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 211 L C -1.638 175.298 176.870 0.110 0.000 0.980 211 L CA -0.296 54.593 54.840 0.082 0.000 0.836 211 L CB 1.000 43.095 42.059 0.059 0.000 1.238 211 L HN 0.570 nan 8.230 nan 0.000 0.408 215 T N -1.586 112.978 114.554 0.018 0.000 2.864 215 T HA 0.305 4.655 4.350 -0.000 0.000 0.299 215 T C -0.773 173.943 174.700 0.027 0.000 1.166 215 T CA -0.707 61.407 62.100 0.024 0.000 1.007 215 T CB 2.380 71.284 68.868 0.061 0.000 1.219 215 T HN 0.507 nan 8.240 nan 0.000 0.506 216 D N 1.260 121.680 120.400 0.034 0.000 2.538 216 D HA 0.314 4.954 4.640 -0.000 0.000 0.234 216 D C -0.129 176.215 176.300 0.074 0.000 1.191 216 D CA 0.304 54.326 54.000 0.036 0.000 0.828 216 D CB 0.090 40.903 40.800 0.021 0.000 0.981 216 D HN 0.375 nan 8.370 nan 0.000 0.490 217 I N 0.735 121.364 120.570 0.099 0.000 2.647 217 I HA 0.055 4.225 4.170 -0.000 0.000 0.295 217 I C 1.022 177.204 176.117 0.108 0.000 1.078 217 I CA -0.806 60.580 61.300 0.143 0.000 1.048 217 I CB 2.513 40.663 38.000 0.251 0.000 1.239 217 I HN -0.240 nan 8.210 nan 0.000 0.421 218 D N 2.851 123.314 120.400 0.106 0.000 2.347 218 D HA 0.091 4.731 4.640 -0.000 0.000 0.215 218 D C 0.653 176.954 176.300 0.002 0.000 0.976 218 D CA 0.532 54.564 54.000 0.052 0.000 0.884 218 D CB 0.790 41.617 40.800 0.045 0.000 0.915 218 D HN 0.711 nan 8.370 nan 0.000 0.526 219 G N -0.112 108.686 108.800 -0.003 0.000 2.435 219 G HA2 0.380 4.340 3.960 -0.000 0.000 0.296 219 G HA3 0.380 4.340 3.960 -0.000 0.000 0.296 219 G C -2.177 172.641 174.900 -0.136 0.000 1.240 219 G CA -0.687 44.334 45.100 -0.132 0.000 0.872 219 G HN 0.162 nan 8.290 nan 0.000 0.480 220 L N 0.268 121.341 121.223 -0.250 0.000 2.307 220 L HA 0.792 5.132 4.340 -0.000 0.000 0.284 220 L C -1.530 175.155 176.870 -0.308 0.000 1.023 220 L CA -1.072 53.705 54.840 -0.104 0.000 0.810 220 L CB 1.127 43.162 42.059 -0.039 0.000 1.231 220 L HN 0.478 nan 8.230 nan 0.000 0.423 221 Y N 3.877 124.205 120.300 0.046 0.000 2.353 221 Y HA 0.279 4.829 4.550 -0.000 0.000 0.340 221 Y C 1.646 177.598 175.900 0.087 0.000 0.972 221 Y CA -0.290 57.793 58.100 -0.029 0.000 1.157 221 Y CB 1.514 39.764 38.460 -0.349 0.000 1.157 221 Y HN 0.735 nan 8.280 nan 0.000 0.495 222 T N 2.548 117.171 114.554 0.116 0.000 2.788 222 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 222 T C 0.539 175.317 174.700 0.130 0.000 1.044 222 T CA 1.344 63.499 62.100 0.093 0.000 1.139 222 T CB -0.172 68.716 68.868 0.032 0.000 0.867 222 T HN 0.457 nan 8.240 nan 0.000 0.454 223 R N -0.178 120.418 120.500 0.161 0.000 2.850 223 R HA 0.143 4.483 4.340 -0.000 0.000 0.266 223 R C -1.215 175.186 176.300 0.168 0.000 1.782 223 R CA -0.443 55.746 56.100 0.148 0.000 1.310 223 R CB 0.580 30.932 30.300 0.087 0.000 1.337 223 R HN 0.257 nan 8.270 nan 0.000 0.546 224 W N 6.052 127.394 121.300 0.070 0.000 2.443 224 W HA -0.002 4.658 4.660 -0.000 0.000 0.335 224 W C -1.522 174.953 176.519 -0.073 0.000 1.382 224 W CA 0.490 57.828 57.345 -0.011 0.000 1.305 224 W CB 0.278 29.729 29.460 -0.015 0.000 1.283 224 W HN 0.597 nan 8.180 nan 0.000 0.567 225 P HA -0.235 nan 4.420 nan 0.000 0.014 225 P C 0.068 177.212 177.300 -0.260 0.000 0.569 225 P CA 1.076 63.884 63.100 -0.486 0.000 1.035 225 P CB -1.333 30.260 31.700 -0.178 0.000 1.909 226 D N -0.234 120.065 120.400 -0.169 0.000 2.144 226 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 226 D C 1.189 177.468 176.300 -0.035 0.000 0.978 226 D CA 1.759 55.734 54.000 -0.042 0.000 0.833 226 D CB 0.114 40.933 40.800 0.032 0.000 0.961 226 D HN 0.421 nan 8.370 nan 0.000 0.470 227 R N -0.677 119.818 120.500 -0.010 0.000 3.868 227 R HA -0.297 4.043 4.340 -0.000 0.000 0.476 227 R C 0.560 176.906 176.300 0.076 0.000 0.241 227 R CA 1.347 57.491 56.100 0.073 0.000 1.496 227 R CB -1.348 28.926 30.300 -0.044 0.000 1.052 227 R HN 0.290 nan 8.270 nan 0.000 0.541 228 D N -2.290 118.133 120.400 0.039 0.000 4.570 228 D HA -0.266 4.374 4.640 -0.000 0.000 0.219 228 D C -0.379 175.919 176.300 -0.005 0.000 0.595 228 D CA 2.919 56.925 54.000 0.011 0.000 1.484 228 D CB -1.424 39.379 40.800 0.004 0.000 0.932 228 D HN 0.622 nan 8.370 nan 0.000 0.407 229 S N 0.715 116.412 115.700 -0.006 0.000 3.729 229 S HA 0.462 4.932 4.470 -0.000 0.000 0.235 229 S C 0.278 174.835 174.600 -0.072 0.000 1.367 229 S CA -0.265 57.915 58.200 -0.033 0.000 0.907 229 S CB -1.064 62.124 63.200 -0.020 0.000 1.471 229 S HN 0.490 nan 8.310 nan 0.000 0.476 230 L N 2.830 123.957 121.223 -0.160 0.000 2.431 230 L HA 0.772 5.112 4.340 -0.000 0.000 0.260 230 L C -0.483 176.236 176.870 -0.253 0.000 1.098 230 L CA -1.020 53.601 54.840 -0.365 0.000 0.800 230 L CB 0.921 42.537 42.059 -0.738 0.000 1.210 230 L HN 0.098 nan 8.230 nan 0.000 0.465 231 V N 1.693 121.449 119.914 -0.263 0.000 2.555 231 V HA 0.080 4.200 4.120 -0.000 0.000 0.286 231 V C 1.135 177.143 176.094 -0.144 0.000 1.044 231 V CA 0.349 62.554 62.300 -0.158 0.000 1.026 231 V CB 0.864 32.615 31.823 -0.120 0.000 0.981 231 V HN 0.979 nan 8.190 nan 0.000 0.480 232 S N 2.797 118.437 115.700 -0.100 0.000 2.492 232 S HA 0.185 4.655 4.470 -0.000 0.000 0.218 232 S C 0.416 174.975 174.600 -0.070 0.000 1.016 232 S CA 0.318 58.470 58.200 -0.080 0.000 0.916 232 S CB 0.038 63.203 63.200 -0.059 0.000 0.791 232 S HN 0.899 nan 8.310 nan 0.000 0.513 233 E N -0.191 119.968 120.200 -0.068 0.000 2.422 233 E HA 0.476 4.826 4.350 -0.000 0.000 0.289 233 E C -1.721 174.844 176.600 -0.058 0.000 0.985 233 E CA -0.437 55.922 56.400 -0.067 0.000 0.812 233 E CB 1.209 30.879 29.700 -0.051 0.000 1.226 233 E HN 0.326 nan 8.360 nan 0.000 0.419 234 I N 1.891 122.424 120.570 -0.062 0.000 3.509 234 I HA 0.521 4.690 4.170 -0.000 0.000 0.311 234 I C -1.829 174.261 176.117 -0.045 0.000 1.178 234 I CA -0.679 60.593 61.300 -0.046 0.000 0.963 234 I CB 2.107 40.082 38.000 -0.041 0.000 1.352 234 I HN 0.750 nan 8.210 nan 0.000 0.482 235 D N -1.173 119.208 120.400 -0.032 0.000 2.626 235 D HA 0.311 4.951 4.640 -0.000 0.000 0.278 235 D C 0.092 176.379 176.300 -0.020 0.000 1.211 235 D CA -0.379 53.604 54.000 -0.028 0.000 0.903 235 D CB 1.312 42.099 40.800 -0.021 0.000 1.408 235 D HN 0.396 nan 8.370 nan 0.000 0.454 236 T N -0.542 114.001 114.554 -0.018 0.000 2.680 236 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 236 T C 1.729 176.424 174.700 -0.008 0.000 1.033 236 T CA 2.114 64.207 62.100 -0.012 0.000 1.152 236 T CB -0.718 68.144 68.868 -0.010 0.000 0.859 236 T HN 0.635 nan 8.240 nan 0.000 0.452 237 G N 0.711 109.506 108.800 -0.007 0.000 2.404 237 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.213 237 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.213 237 G C 1.748 176.646 174.900 -0.003 0.000 1.189 237 G CA 1.236 46.334 45.100 -0.004 0.000 0.796 237 G HN 0.474 nan 8.290 nan 0.000 0.532 238 T N 1.635 116.186 114.554 -0.005 0.000 2.746 238 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 238 T C 2.176 176.876 174.700 -0.000 0.000 1.039 238 T CA 0.644 62.742 62.100 -0.003 0.000 1.142 238 T CB -0.168 68.696 68.868 -0.007 0.000 0.866 238 T HN 0.047 nan 8.240 nan 0.000 0.444 239 L N 1.141 122.362 121.223 -0.004 0.000 2.141 239 L HA 0.102 4.442 4.340 -0.000 0.000 0.209 239 L C 2.478 179.350 176.870 0.005 0.000 1.094 239 L CA 1.613 56.453 54.840 -0.000 0.000 0.763 239 L CB -1.156 40.898 42.059 -0.008 0.000 0.908 239 L HN 0.278 nan 8.230 nan 0.000 0.437 240 A N -1.453 121.368 122.820 0.002 0.000 2.169 240 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 240 A C 1.915 179.503 177.584 0.007 0.000 1.153 240 A CA 0.355 52.395 52.037 0.004 0.000 0.756 240 A CB -0.088 18.912 19.000 0.001 0.000 0.813 240 A HN 0.500 nan 8.150 nan 0.000 0.471 241 Q N -0.615 119.190 119.800 0.007 0.000 2.402 241 Q HA 0.211 4.551 4.340 -0.000 0.000 0.206 241 Q C 1.228 177.237 176.000 0.015 0.000 0.919 241 Q CA 0.508 56.317 55.803 0.010 0.000 0.923 241 Q CB 0.176 28.919 28.738 0.008 0.000 1.048 241 Q HN 0.671 nan 8.270 nan 0.000 0.515 242 L N 0.466 121.700 121.223 0.019 0.000 2.628 242 L HA 0.041 4.381 4.340 -0.000 0.000 0.229 242 L C 1.776 178.666 176.870 0.033 0.000 1.137 242 L CA -0.133 54.725 54.840 0.030 0.000 0.909 242 L CB -0.047 42.033 42.059 0.036 0.000 1.137 242 L HN 0.107 nan 8.230 nan 0.000 0.470 243 L N 2.036 123.273 121.223 0.023 0.000 2.005 243 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 243 L C -0.307 176.574 176.870 0.018 0.000 1.072 243 L CA 2.021 56.874 54.840 0.021 0.000 0.744 243 L CB -1.165 40.902 42.059 0.013 0.000 0.895 243 L HN 0.113 nan 8.230 nan 0.000 0.433 244 P HA -0.052 nan 4.420 nan 0.000 0.239 244 P C 0.281 177.590 177.300 0.016 0.000 1.184 244 P CA 1.218 64.326 63.100 0.013 0.000 0.760 244 P CB -0.400 31.307 31.700 0.011 0.000 0.884 245 T N -3.057 111.512 114.554 0.025 0.000 3.293 245 T HA 0.473 4.823 4.350 -0.000 0.000 0.276 245 T C 0.188 174.915 174.700 0.047 0.000 1.003 245 T CA -0.447 61.673 62.100 0.034 0.000 0.916 245 T CB -0.404 68.490 68.868 0.042 0.000 1.134 245 T HN -0.065 nan 8.240 nan 0.000 0.530 246 L N 0.453 121.692 121.223 0.028 0.000 2.257 246 L HA 0.708 5.048 4.340 -0.000 0.000 0.257 246 L C -0.640 176.201 176.870 -0.048 0.000 1.033 246 L CA -1.460 53.392 54.840 0.019 0.000 0.835 246 L CB 2.137 44.217 42.059 0.034 0.000 1.398 246 L HN 0.107 nan 8.230 nan 0.000 0.429 247 E N 0.100 120.220 120.200 -0.133 0.000 2.283 247 E HA 0.220 4.570 4.350 -0.000 0.000 0.271 247 E C 0.468 176.969 176.600 -0.165 0.000 1.031 247 E CA -0.454 55.819 56.400 -0.212 0.000 0.868 247 E CB 1.087 30.524 29.700 -0.438 0.000 1.094 247 E HN 0.409 nan 8.360 nan 0.000 0.401 248 L N 0.956 122.097 121.223 -0.137 0.000 2.191 248 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 248 L C 1.147 177.954 176.870 -0.105 0.000 1.103 248 L CA 1.008 55.794 54.840 -0.091 0.000 0.769 248 L CB -0.277 41.739 42.059 -0.072 0.000 0.908 248 L HN 0.696 nan 8.230 nan 0.000 0.438 252 P HA -0.108 nan 4.420 nan 0.000 0.217 252 P C 1.096 178.402 177.300 0.010 0.000 1.151 252 P CA 1.444 64.549 63.100 0.009 0.000 0.828 252 P CB -0.017 31.690 31.700 0.012 0.000 0.788 253 K N -0.188 120.221 120.400 0.015 0.000 2.148 253 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 253 K C 2.161 178.775 176.600 0.023 0.000 1.050 253 K CA 0.758 57.059 56.287 0.023 0.000 0.942 253 K CB -1.015 31.507 32.500 0.037 0.000 0.724 253 K HN 0.139 nan 8.250 nan 0.000 0.446 254 V N 1.740 121.667 119.914 0.022 0.000 2.379 254 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 254 V C 2.292 178.391 176.094 0.009 0.000 1.035 254 V CA 1.340 63.651 62.300 0.019 0.000 1.035 254 V CB -0.183 31.655 31.823 0.026 0.000 0.673 254 V HN 0.224 nan 8.190 nan 0.000 0.457 255 E N 0.470 120.673 120.200 0.007 0.000 2.118 255 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 255 E C 2.323 178.921 176.600 -0.003 0.000 0.992 255 E CA 1.485 57.885 56.400 0.001 0.000 0.804 255 E CB -0.454 29.245 29.700 -0.000 0.000 0.741 255 E HN 0.546 nan 8.360 nan 0.000 0.458 256 A N 1.115 123.934 122.820 -0.002 0.000 1.859 256 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 256 A C 2.673 180.255 177.584 -0.004 0.000 1.198 256 A CA 1.831 53.865 52.037 -0.005 0.000 0.629 256 A CB -1.143 17.857 19.000 -0.000 0.000 0.830 256 A HN 0.391 nan 8.150 nan 0.000 0.446 257 C N -0.819 118.481 119.300 -0.001 0.000 2.411 257 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 257 C C 2.643 177.627 174.990 -0.011 0.000 1.288 257 C CA 0.989 60.003 59.018 -0.006 0.000 1.764 257 C CB -1.635 26.098 27.740 -0.011 0.000 1.974 257 C HN 0.600 nan 8.230 nan 0.000 0.498 258 L N 0.115 121.333 121.223 -0.008 0.000 1.973 258 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 258 L C 2.801 179.666 176.870 -0.009 0.000 1.073 258 L CA 1.498 56.333 54.840 -0.009 0.000 0.746 258 L CB -0.644 41.412 42.059 -0.006 0.000 0.891 258 L HN 0.141 nan 8.230 nan 0.000 0.433 259 R N -0.029 120.466 120.500 -0.010 0.000 2.170 259 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 259 R C 2.138 178.432 176.300 -0.011 0.000 1.145 259 R CA 1.381 57.474 56.100 -0.012 0.000 0.984 259 R CB -0.567 29.723 30.300 -0.016 0.000 0.869 259 R HN 0.443 nan 8.270 nan 0.000 0.455 260 A N 0.112 122.926 122.820 -0.010 0.000 1.843 260 A HA -0.066 4.254 4.320 -0.000 0.000 0.213 260 A C 2.264 179.846 177.584 -0.003 0.000 1.239 260 A CA 1.170 53.204 52.037 -0.006 0.000 0.606 260 A CB -0.986 18.013 19.000 -0.002 0.000 0.903 260 A HN 0.143 nan 8.150 nan 0.000 0.455 261 V N -0.662 119.249 119.914 -0.006 0.000 2.282 261 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 261 V C 2.276 178.367 176.094 -0.004 0.000 1.057 261 V CA 2.310 64.606 62.300 -0.007 0.000 1.032 261 V CB -1.226 30.586 31.823 -0.017 0.000 0.645 261 V HN 0.482 nan 8.190 nan 0.000 0.447 262 I N 1.701 122.268 120.570 -0.006 0.000 2.361 262 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 262 I C 2.711 178.826 176.117 -0.002 0.000 1.133 262 I CA 1.535 62.832 61.300 -0.004 0.000 1.413 262 I CB -1.032 36.965 38.000 -0.005 0.000 1.073 262 I HN 0.482 nan 8.210 nan 0.000 0.424 263 G N 0.019 108.817 108.800 -0.003 0.000 2.484 263 G HA2 0.102 4.062 3.960 -0.000 0.000 0.218 263 G HA3 0.102 4.062 3.960 -0.000 0.000 0.218 263 G C 1.313 176.214 174.900 0.002 0.000 1.130 263 G CA 0.865 45.964 45.100 -0.002 0.000 0.784 263 G HN 0.565 nan 8.290 nan 0.000 0.543 264 G N -1.758 107.044 108.800 0.004 0.000 2.613 264 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.199 264 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.199 264 G C 0.056 174.964 174.900 0.014 0.000 0.991 264 G CA -0.032 45.073 45.100 0.009 0.000 0.756 264 G HN 0.530 nan 8.290 nan 0.000 0.515 265 V N 3.598 123.520 119.914 0.013 0.000 2.415 265 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 265 V C 0.088 176.195 176.094 0.021 0.000 1.042 265 V CA -0.339 61.973 62.300 0.020 0.000 1.000 265 V CB 0.999 32.834 31.823 0.020 0.000 1.015 265 V HN 0.187 nan 8.190 nan 0.000 0.478 266 P HA -0.167 nan 4.420 nan 0.000 0.220 266 P C 0.454 177.767 177.300 0.021 0.000 1.155 266 P CA 1.740 64.859 63.100 0.032 0.000 0.880 266 P CB 0.212 31.942 31.700 0.050 0.000 0.790 267 S N -2.866 112.852 115.700 0.030 0.000 2.543 267 S HA 0.700 5.170 4.470 -0.000 0.000 0.274 267 S C -1.348 173.249 174.600 -0.006 0.000 1.149 267 S CA -0.648 57.538 58.200 -0.024 0.000 0.866 267 S CB 1.816 64.992 63.200 -0.040 0.000 1.111 267 S HN 0.259 nan 8.310 nan 0.000 0.457 268 A N 2.202 124.955 122.820 -0.113 0.000 2.365 268 A HA 0.832 5.152 4.320 -0.000 0.000 0.318 268 A C -0.753 176.715 177.584 -0.193 0.000 1.091 268 A CA -0.706 51.310 52.037 -0.034 0.000 0.763 268 A CB 0.897 19.884 19.000 -0.021 0.000 1.248 268 A HN 0.897 nan 8.150 nan 0.000 0.442 269 H N 1.470 120.526 119.070 -0.023 0.000 2.572 269 H HA 0.471 5.027 4.556 -0.000 0.000 0.359 269 H C -1.171 174.147 175.328 -0.015 0.000 1.134 269 H CA -0.471 55.557 56.048 -0.032 0.000 1.187 269 H CB 2.004 31.732 29.762 -0.057 0.000 1.597 269 H HN 0.494 nan 8.280 nan 0.000 0.524 270 I N 5.356 125.975 120.570 0.082 0.000 2.503 270 I HA 0.093 4.263 4.170 -0.000 0.000 0.277 270 I C 0.341 176.489 176.117 0.051 0.000 1.078 270 I CA -0.455 60.880 61.300 0.058 0.000 1.184 270 I CB 0.418 38.439 38.000 0.036 0.000 1.353 270 I HN 0.341 nan 8.210 nan 0.000 0.490 271 I N 1.056 121.660 120.570 0.056 0.000 2.918 271 I HA 0.482 4.652 4.170 -0.000 0.000 0.316 271 I C -0.307 175.833 176.117 0.038 0.000 1.001 271 I CA -0.438 60.885 61.300 0.037 0.000 1.142 271 I CB 1.361 39.376 38.000 0.024 0.000 1.356 271 I HN 0.334 nan 8.210 nan 0.000 0.524 272 D N 1.998 122.415 120.400 0.029 0.000 2.365 272 D HA 0.425 5.065 4.640 -0.000 0.000 0.237 272 D C 1.204 177.522 176.300 0.030 0.000 1.190 272 D CA -0.021 53.998 54.000 0.032 0.000 0.867 272 D CB 1.008 41.824 40.800 0.027 0.000 1.050 272 D HN 0.790 nan 8.370 nan 0.000 0.491 273 G N 3.429 112.244 108.800 0.026 0.000 2.776 273 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 273 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 273 G C 1.274 176.182 174.900 0.012 0.000 1.145 273 G CA -0.021 45.092 45.100 0.022 0.000 0.791 273 G HN 0.469 nan 8.290 nan 0.000 0.530 274 R N -0.511 119.996 120.500 0.011 0.000 2.299 274 R HA 0.117 4.457 4.340 -0.000 0.000 0.197 274 R C 0.083 176.390 176.300 0.012 0.000 0.971 274 R CA -0.093 56.011 56.100 0.007 0.000 1.030 274 R CB 0.272 30.577 30.300 0.008 0.000 0.932 274 R HN 0.223 nan 8.270 nan 0.000 0.477 275 V N 1.768 121.694 119.914 0.020 0.000 2.465 275 V HA 0.090 4.210 4.120 -0.000 0.000 0.279 275 V C 0.473 176.581 176.094 0.023 0.000 1.045 275 V CA -0.483 61.830 62.300 0.022 0.000 0.938 275 V CB 1.602 33.440 31.823 0.025 0.000 0.986 275 V HN 0.101 nan 8.190 nan 0.000 0.467 276 T N 5.035 119.594 114.554 0.008 0.000 2.902 276 T HA 0.103 4.453 4.350 -0.000 0.000 0.301 276 T C 0.615 175.326 174.700 0.019 0.000 1.012 276 T CA 0.336 62.407 62.100 -0.049 0.000 1.151 276 T CB -0.311 68.524 68.868 -0.056 0.000 0.946 276 T HN 0.876 nan 8.240 nan 0.000 0.542 277 H N -0.689 118.409 119.070 0.047 0.000 2.839 277 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 277 H C 1.786 177.114 175.328 0.001 0.000 1.224 277 H CA 0.562 56.617 56.048 0.012 0.000 1.144 277 H CB -2.102 27.642 29.762 -0.030 0.000 1.372 277 H HN 0.988 nan 8.280 nan 0.000 0.408 278 C N -2.437 116.929 119.300 0.110 0.000 2.413 278 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 278 C C 2.524 177.531 174.990 0.028 0.000 1.265 278 C CA 0.688 59.745 59.018 0.064 0.000 1.752 278 C CB -1.325 26.457 27.740 0.070 0.000 1.998 278 C HN 0.395 nan 8.230 nan 0.000 0.489 279 V N 1.394 121.342 119.914 0.057 0.000 2.407 279 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 279 V C 2.819 178.852 176.094 -0.101 0.000 1.055 279 V CA 2.086 64.375 62.300 -0.018 0.000 1.049 279 V CB -0.757 31.071 31.823 0.008 0.000 0.662 279 V HN 0.617 nan 8.190 nan 0.000 0.455 280 L N -0.401 120.789 121.223 -0.053 0.000 2.093 280 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 280 L C 2.438 179.267 176.870 -0.068 0.000 1.085 280 L CA 1.020 55.824 54.840 -0.060 0.000 0.755 280 L CB -0.434 41.512 42.059 -0.187 0.000 0.904 280 L HN 0.229 nan 8.230 nan 0.000 0.435 281 V N -0.414 119.454 119.914 -0.077 0.000 2.307 281 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 281 V C 2.380 178.358 176.094 -0.192 0.000 1.045 281 V CA 1.810 64.054 62.300 -0.093 0.000 1.024 281 V CB -0.407 31.387 31.823 -0.049 0.000 0.651 281 V HN 0.390 nan 8.190 nan 0.000 0.449 282 E N 0.108 120.172 120.200 -0.226 0.000 2.274 282 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 282 E C 1.815 178.081 176.600 -0.556 0.000 0.996 282 E CA 1.141 57.345 56.400 -0.327 0.000 0.840 282 E CB -0.124 29.419 29.700 -0.263 0.000 0.772 282 E HN 0.598 nan 8.360 nan 0.000 0.491 283 L N -1.496 119.338 121.223 -0.649 0.000 2.470 283 L HA 0.211 4.551 4.340 -0.000 0.000 0.219 283 L C 0.611 176.706 176.870 -1.293 0.000 1.071 283 L CA 0.181 54.402 54.840 -1.032 0.000 0.850 283 L CB 0.224 41.564 42.059 -1.198 0.000 1.040 283 L HN 0.061 nan 8.230 nan 0.000 0.475 284 F N -1.217 118.537 119.950 -0.326 0.000 2.775 284 F HA 0.262 4.789 4.527 -0.000 0.000 0.313 284 F C 0.267 175.991 175.800 -0.126 0.000 1.121 284 F CA -0.204 57.700 58.000 -0.160 0.000 1.206 284 F CB 0.857 39.854 39.000 -0.004 0.000 1.052 284 F HN -0.248 nan 8.300 nan 0.000 0.524 285 T N -0.191 114.243 114.554 -0.200 0.000 2.886 285 T HA 0.152 4.502 4.350 -0.000 0.000 0.292 285 T C 0.129 174.728 174.700 -0.169 0.000 1.012 285 T CA -0.650 61.404 62.100 -0.076 0.000 0.982 285 T CB 1.990 70.826 68.868 -0.053 0.000 1.018 285 T HN -0.021 nan 8.240 nan 0.000 0.451 286 D N 1.745 122.148 120.400 0.005 0.000 2.332 286 D HA 0.123 4.763 4.640 -0.000 0.000 0.244 286 D C 0.912 177.201 176.300 -0.019 0.000 1.136 286 D CA 0.049 54.065 54.000 0.027 0.000 0.884 286 D CB 0.041 40.933 40.800 0.153 0.000 0.906 286 D HN 0.627 nan 8.370 nan 0.000 0.520 287 A N 0.710 123.497 122.820 -0.055 0.000 2.522 287 A HA 0.320 4.640 4.320 -0.000 0.000 0.256 287 A C 1.492 179.044 177.584 -0.054 0.000 1.086 287 A CA 0.115 52.126 52.037 -0.044 0.000 0.763 287 A CB 0.328 19.298 19.000 -0.049 0.000 1.024 287 A HN 0.208 nan 8.150 nan 0.000 0.502 288 G N 2.732 111.513 108.800 -0.031 0.000 3.374 288 G HA2 0.311 4.271 3.960 -0.000 0.000 0.252 288 G HA3 0.311 4.271 3.960 -0.000 0.000 0.252 288 G C 0.794 175.672 174.900 -0.036 0.000 1.326 288 G CA 0.508 45.590 45.100 -0.031 0.000 1.133 288 G HN 1.039 nan 8.290 nan 0.000 0.528 289 T N -2.317 112.214 114.554 -0.039 0.000 2.689 289 T HA 0.509 4.859 4.350 -0.000 0.000 0.308 289 T C 1.481 176.161 174.700 -0.032 0.000 1.021 289 T CA 0.439 62.517 62.100 -0.036 0.000 0.973 289 T CB 0.685 69.535 68.868 -0.030 0.000 1.113 289 T HN 1.388 nan 8.240 nan 0.000 0.522 290 G N 0.199 108.981 108.800 -0.030 0.000 2.574 290 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.295 290 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.295 290 G C -0.157 174.716 174.900 -0.045 0.000 1.300 290 G CA 0.228 45.315 45.100 -0.021 0.000 0.944 290 G HN 1.467 nan 8.290 nan 0.000 0.551 291 T N 0.120 114.654 114.554 -0.034 0.000 3.071 291 T HA 0.515 4.865 4.350 -0.000 0.000 0.311 291 T C -0.427 174.203 174.700 -0.118 0.000 1.042 291 T CA -0.495 61.561 62.100 -0.072 0.000 1.028 291 T CB 1.931 70.751 68.868 -0.080 0.000 1.068 291 T HN 0.708 nan 8.240 nan 0.000 0.451 292 K N 2.898 123.197 120.400 -0.167 0.000 2.234 292 K HA 0.614 4.934 4.320 -0.000 0.000 0.277 292 K C -0.861 175.605 176.600 -0.225 0.000 1.038 292 K CA -0.560 55.527 56.287 -0.333 0.000 0.888 292 K CB 0.669 32.996 32.500 -0.288 0.000 1.091 292 K HN 0.368 nan 8.250 nan 0.000 0.467 293 V N 5.430 125.203 119.914 -0.235 0.000 2.370 293 V HA 0.323 4.442 4.120 -0.000 0.000 0.279 293 V C -0.056 175.969 176.094 -0.115 0.000 1.029 293 V CA -0.768 61.453 62.300 -0.132 0.000 0.870 293 V CB 1.229 32.997 31.823 -0.092 0.000 0.984 293 V HN 0.534 nan 8.190 nan 0.000 0.451 294 V N 4.383 124.252 119.914 -0.074 0.000 3.166 294 V HA 0.611 4.731 4.120 -0.000 0.000 0.317 294 V C 0.933 177.009 176.094 -0.029 0.000 1.136 294 V CA -0.810 61.461 62.300 -0.048 0.000 1.035 294 V CB 2.086 33.888 31.823 -0.036 0.000 1.110 294 V HN 0.711 nan 8.190 nan 0.000 0.450 295 R N 0.353 120.843 120.500 -0.017 0.000 2.055 295 R HA 0.395 4.735 4.340 -0.000 0.000 0.221 295 R C 0.724 177.019 176.300 -0.008 0.000 1.154 295 R CA 1.484 57.578 56.100 -0.010 0.000 0.975 295 R CB -0.028 30.270 30.300 -0.004 0.000 0.869 295 R HN 1.261 nan 8.270 nan 0.000 0.437 296 G N 0.037 108.835 108.800 -0.005 0.000 2.331 296 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.479 296 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.479 296 G C -1.410 173.490 174.900 0.001 0.000 1.262 296 G CA -0.104 44.994 45.100 -0.003 0.000 1.029 296 G HN 0.261 nan 8.290 nan 0.000 0.487 297 E N 0.000 120.201 120.200 0.001 0.000 2.725 297 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 297 E CA 0.000 56.401 56.400 0.002 0.000 0.976 297 E CB 0.000 29.701 29.700 0.002 0.000 0.812 297 E HN 0.000 nan 8.360 nan 0.000 0.440