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 2qba_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 I N 0.632 121.214 120.570 0.020 0.000 3.112 2 I HA 0.725 4.895 4.170 0.000 0.000 0.284 2 I C 0.525 176.576 176.117 -0.111 0.000 1.227 2 I CA 0.664 61.947 61.300 -0.027 0.000 1.369 2 I CB -0.209 37.683 38.000 -0.179 0.000 1.376 2 I HN 0.758 nan 8.210 nan 0.000 0.608 3 G N 3.374 112.014 108.800 -0.268 0.000 2.820 3 G HA2 0.706 4.666 3.960 0.000 0.000 0.291 3 G HA3 0.706 4.666 3.960 0.000 0.000 0.291 3 G C -0.957 173.585 174.900 -0.597 0.000 1.323 3 G CA -0.854 44.209 45.100 -0.063 0.000 1.055 3 G HN 0.531 nan 8.290 nan 0.000 0.520 4 L N -0.401 120.764 121.223 -0.097 0.000 2.323 4 L HA 0.541 4.881 4.340 0.000 0.000 0.265 4 L C -0.238 176.668 176.870 0.060 0.000 1.012 4 L CA -0.925 53.823 54.840 -0.154 0.000 0.820 4 L CB 1.735 43.669 42.059 -0.208 0.000 1.334 4 L HN 0.198 nan 8.230 nan 0.000 0.427 5 V N 1.293 121.191 119.914 -0.026 0.000 2.350 5 V HA 0.718 4.838 4.120 0.000 0.000 0.276 5 V C 0.666 176.652 176.094 -0.180 0.000 1.028 5 V CA -0.324 61.859 62.300 -0.195 0.000 0.860 5 V CB 0.968 32.458 31.823 -0.554 0.000 0.990 5 V HN 0.962 nan 8.190 nan 0.000 0.453 6 G N 3.733 112.450 108.800 -0.139 0.000 2.971 6 G HA2 0.674 4.634 3.960 0.000 0.000 0.235 6 G HA3 0.674 4.634 3.960 0.000 0.000 0.235 6 G C -0.944 173.897 174.900 -0.098 0.000 1.351 6 G CA -0.689 44.359 45.100 -0.086 0.000 1.039 6 G HN 0.578 nan 8.290 nan 0.000 0.563 7 K N 0.300 120.670 120.400 -0.050 0.000 2.601 7 K HA 0.350 4.670 4.320 0.000 0.000 0.249 7 K C -0.699 175.890 176.600 -0.019 0.000 0.966 7 K CA -0.716 55.550 56.287 -0.035 0.000 0.827 7 K CB 1.615 34.105 32.500 -0.018 0.000 1.178 7 K HN 0.394 nan 8.250 nan 0.000 0.437 8 K N 2.366 122.754 120.400 -0.019 0.000 2.489 8 K HA 0.087 4.407 4.320 0.000 0.000 0.278 8 K C -0.529 176.068 176.600 -0.006 0.000 1.000 8 K CA 0.382 56.662 56.287 -0.013 0.000 1.012 8 K CB 0.760 33.253 32.500 -0.012 0.000 0.903 8 K HN 0.303 nan 8.250 nan 0.000 0.485 9 V N 3.610 123.521 119.914 -0.005 0.000 5.679 9 V HA 0.268 4.388 4.120 0.000 0.000 0.462 9 V C -0.372 175.721 176.094 -0.001 0.000 1.436 9 V CA 0.364 62.664 62.300 -0.001 0.000 2.513 9 V CB -0.271 31.553 31.823 0.002 0.000 0.134 9 V HN 0.940 nan 8.190 nan 0.000 0.486 10 G N 1.391 110.189 108.800 -0.004 0.000 3.356 10 G HA2 0.712 4.672 3.960 0.000 0.000 0.178 10 G HA3 0.712 4.672 3.960 0.000 0.000 0.178 10 G C 0.063 174.959 174.900 -0.006 0.000 1.130 10 G CA -0.337 44.760 45.100 -0.005 0.000 0.800 10 G HN 0.825 nan 8.290 nan 0.000 0.669 11 M N 0.514 120.107 119.600 -0.012 0.000 4.014 11 M HA -0.085 4.395 4.480 0.000 0.000 0.157 11 M C -0.895 175.397 176.300 -0.013 0.000 1.527 11 M CA 0.321 55.611 55.300 -0.016 0.000 1.087 11 M CB -2.498 30.094 32.600 -0.013 0.000 1.343 11 M HN 0.669 nan 8.290 nan 0.000 0.231 12 T N 2.588 117.130 114.554 -0.021 0.000 2.886 12 T HA 0.575 4.925 4.350 0.000 0.000 0.330 12 T C -0.330 174.342 174.700 -0.048 0.000 1.488 12 T CA -1.215 60.876 62.100 -0.016 0.000 1.054 12 T CB 2.385 71.257 68.868 0.006 0.000 1.348 12 T HN 0.625 nan 8.240 nan 0.000 0.489 13 R N 1.935 122.393 120.500 -0.069 0.000 2.202 13 R HA 0.616 4.956 4.340 0.000 0.000 0.334 13 R C -0.516 175.687 176.300 -0.162 0.000 1.036 13 R CA -0.648 55.330 56.100 -0.204 0.000 0.878 13 R CB 0.589 30.659 30.300 -0.383 0.000 1.067 13 R HN 0.695 nan 8.270 nan 0.000 0.457 14 I N 4.970 125.451 120.570 -0.148 0.000 2.377 14 I HA 0.234 4.404 4.170 0.000 0.000 0.282 14 I C -0.781 175.324 176.117 -0.020 0.000 1.091 14 I CA -1.107 60.188 61.300 -0.009 0.000 1.207 14 I CB 0.069 38.070 38.000 0.003 0.000 1.429 14 I HN 0.529 nan 8.210 nan 0.000 0.491 15 F N 4.253 124.202 119.950 -0.002 0.000 2.628 15 F HA 0.050 4.577 4.527 0.000 0.000 0.346 15 F C 1.220 177.019 175.800 -0.002 0.000 1.188 15 F CA 0.561 58.560 58.000 -0.002 0.000 1.376 15 F CB 0.171 39.170 39.000 -0.001 0.000 1.104 15 F HN 0.301 nan 8.300 nan 0.000 0.616 16 T N 0.826 115.486 114.554 0.177 0.000 2.912 16 T HA 0.254 4.604 4.350 0.000 0.000 0.288 16 T C 0.824 175.580 174.700 0.092 0.000 1.030 16 T CA -0.618 61.540 62.100 0.098 0.000 1.020 16 T CB 1.705 70.603 68.868 0.050 0.000 1.056 16 T HN 0.576 nan 8.240 nan 0.000 0.480 17 E N 1.157 121.392 120.200 0.059 0.000 2.209 17 E HA -0.230 4.120 4.350 0.000 0.000 0.196 17 E C 1.104 177.726 176.600 0.038 0.000 0.993 17 E CA 1.884 58.309 56.400 0.042 0.000 0.819 17 E CB -0.372 29.345 29.700 0.028 0.000 0.745 17 E HN 0.734 nan 8.360 nan 0.000 0.477 18 D N 0.144 120.567 120.400 0.038 0.000 2.224 18 D HA 0.043 4.683 4.640 0.000 0.000 0.205 18 D C 1.239 177.563 176.300 0.041 0.000 0.965 18 D CA 0.835 54.854 54.000 0.031 0.000 0.852 18 D CB -0.063 40.751 40.800 0.024 0.000 0.947 18 D HN 0.368 nan 8.370 nan 0.000 0.494 19 G N -0.863 107.975 108.800 0.063 0.000 2.337 19 G HA2 -0.004 3.956 3.960 0.000 0.000 0.134 19 G HA3 -0.004 3.956 3.960 0.000 0.000 0.134 19 G C -0.549 174.401 174.900 0.085 0.000 1.052 19 G CA -0.184 44.967 45.100 0.086 0.000 0.737 19 G HN 0.345 nan 8.290 nan 0.000 0.485 20 V N 0.314 120.272 119.914 0.074 0.000 2.577 20 V HA 0.743 4.863 4.120 0.000 0.000 0.303 20 V C 0.508 176.575 176.094 -0.045 0.000 1.042 20 V CA -0.424 61.886 62.300 0.018 0.000 0.872 20 V CB 1.864 33.686 31.823 -0.001 0.000 0.998 20 V HN 0.502 nan 8.190 nan 0.000 0.423 21 S N 5.048 120.654 115.700 -0.156 0.000 2.513 21 S HA 0.649 5.119 4.470 0.000 0.000 0.276 21 S C -0.442 174.011 174.600 -0.245 0.000 1.254 21 S CA -0.375 57.584 58.200 -0.402 0.000 1.053 21 S CB 0.129 62.990 63.200 -0.565 0.000 0.958 21 S HN 0.516 nan 8.310 nan 0.000 0.491 22 I N 6.865 127.298 120.570 -0.230 0.000 2.355 22 I HA 0.332 4.502 4.170 0.000 0.000 0.288 22 I C -2.338 173.702 176.117 -0.128 0.000 0.999 22 I CA -2.514 58.704 61.300 -0.136 0.000 1.163 22 I CB 1.912 39.861 38.000 -0.085 0.000 1.316 22 I HN 0.402 nan 8.210 nan 0.000 0.454 23 P HA 0.135 nan 4.420 nan 0.000 0.271 23 P C -0.928 176.334 177.300 -0.062 0.000 1.216 23 P CA -0.037 63.013 63.100 -0.083 0.000 0.771 23 P CB 0.994 32.653 31.700 -0.067 0.000 0.864 24 V N 2.861 122.743 119.914 -0.052 0.000 2.924 24 V HA 0.404 4.524 4.120 0.000 0.000 0.300 24 V C -0.998 175.078 176.094 -0.029 0.000 1.227 24 V CA -0.286 61.990 62.300 -0.039 0.000 0.954 24 V CB 2.294 34.095 31.823 -0.036 0.000 1.055 24 V HN 0.422 nan 8.190 nan 0.000 0.429 25 T N 5.313 119.851 114.554 -0.027 0.000 2.909 25 T HA 0.571 4.921 4.350 0.000 0.000 0.286 25 T C -0.311 174.380 174.700 -0.015 0.000 1.002 25 T CA -0.303 61.785 62.100 -0.020 0.000 1.074 25 T CB 1.514 70.368 68.868 -0.022 0.000 0.984 25 T HN 0.730 nan 8.240 nan 0.000 0.495 26 V N 4.572 124.481 119.914 -0.009 0.000 2.259 26 V HA 0.324 4.444 4.120 0.000 0.000 0.267 26 V C 0.172 176.265 176.094 -0.002 0.000 1.051 26 V CA -0.626 61.672 62.300 -0.003 0.000 0.830 26 V CB -0.475 31.349 31.823 0.001 0.000 1.080 26 V HN 0.720 nan 8.190 nan 0.000 0.467 27 I N 3.134 123.704 120.570 -0.001 0.000 2.519 27 I HA 0.402 4.572 4.170 0.000 0.000 0.287 27 I C 0.430 176.552 176.117 0.008 0.000 1.047 27 I CA -0.088 61.213 61.300 0.001 0.000 1.381 27 I CB 1.036 39.039 38.000 0.006 0.000 1.417 27 I HN 0.563 nan 8.210 nan 0.000 0.540 28 E N 5.419 125.620 120.200 0.001 0.000 2.185 28 E HA 0.390 4.740 4.350 0.000 0.000 0.261 28 E C -1.562 175.034 176.600 -0.006 0.000 0.879 28 E CA -0.597 55.805 56.400 0.002 0.000 0.756 28 E CB 1.684 31.384 29.700 -0.000 0.000 1.152 28 E HN 0.422 nan 8.360 nan 0.000 0.416 29 V N 5.553 125.466 119.914 -0.001 0.000 2.240 29 V HA 0.126 4.246 4.120 0.000 0.000 0.265 29 V C -0.063 176.018 176.094 -0.022 0.000 1.073 29 V CA -0.435 61.853 62.300 -0.019 0.000 0.857 29 V CB 0.598 32.407 31.823 -0.024 0.000 1.114 29 V HN 0.718 nan 8.190 nan 0.000 0.469 30 E N 4.198 124.390 120.200 -0.014 0.000 2.773 30 E HA 0.488 4.838 4.350 0.000 0.000 0.302 30 E C 0.789 177.387 176.600 -0.004 0.000 1.574 30 E CA 0.343 56.740 56.400 -0.005 0.000 1.775 30 E CB -0.003 29.701 29.700 0.006 0.000 1.413 30 E HN 0.883 nan 8.360 nan 0.000 0.471 31 A N 2.129 124.936 122.820 -0.021 0.000 2.423 31 A HA -0.193 4.127 4.320 0.000 0.000 0.682 31 A C -0.611 176.972 177.584 -0.002 0.000 0.145 31 A CA -0.198 51.825 52.037 -0.024 0.000 0.058 31 A CB -0.645 18.349 19.000 -0.009 0.000 3.950 31 A HN 0.504 nan 8.150 nan 0.000 0.545 32 N N 1.442 120.130 118.700 -0.020 0.000 3.044 32 N HA 0.380 5.120 4.740 0.000 0.000 0.254 32 N C 0.039 175.576 175.510 0.046 0.000 1.253 32 N CA -0.150 52.916 53.050 0.026 0.000 0.944 32 N CB 0.892 39.364 38.487 -0.026 0.000 1.217 32 N HN 0.728 nan 8.380 nan 0.000 0.498 33 R N -0.462 120.085 120.500 0.077 0.000 2.446 33 R HA 0.139 4.479 4.340 0.000 0.000 0.325 33 R C 0.188 176.565 176.300 0.127 0.000 0.997 33 R CA -0.548 55.603 56.100 0.085 0.000 1.010 33 R CB 0.125 30.475 30.300 0.084 0.000 0.946 33 R HN 0.092 nan 8.270 nan 0.000 0.422 34 V N 4.776 124.751 119.914 0.102 0.000 2.539 34 V HA -0.095 4.025 4.120 0.000 0.000 0.300 34 V C 1.053 177.235 176.094 0.147 0.000 1.019 34 V CA 1.069 63.442 62.300 0.122 0.000 1.160 34 V CB 0.544 32.415 31.823 0.080 0.000 0.901 34 V HN 1.036 nan 8.190 nan 0.000 0.481 35 T N 3.640 118.304 114.554 0.184 0.000 3.043 35 T HA 0.136 4.487 4.350 0.000 0.000 0.263 35 T C 0.461 175.239 174.700 0.130 0.000 1.094 35 T CA 0.829 63.051 62.100 0.203 0.000 1.127 35 T CB -0.261 68.757 68.868 0.249 0.000 0.905 35 T HN 1.250 nan 8.240 nan 0.000 0.490 36 Q N -0.572 119.292 119.800 0.107 0.000 2.872 36 Q HA 0.450 4.790 4.340 0.000 0.000 0.221 36 Q C -2.139 173.889 176.000 0.047 0.000 0.998 36 Q CA -0.806 55.027 55.803 0.050 0.000 1.078 36 Q CB 0.594 29.333 28.738 0.001 0.000 1.890 36 Q HN 0.012 nan 8.270 nan 0.000 0.512 37 V N 3.072 122.998 119.914 0.020 0.000 2.607 37 V HA 0.369 4.489 4.120 0.000 0.000 0.289 37 V C -0.132 175.933 176.094 -0.049 0.000 1.053 37 V CA -0.369 61.931 62.300 -0.001 0.000 0.996 37 V CB 1.378 33.200 31.823 -0.000 0.000 0.995 37 V HN 0.674 nan 8.190 nan 0.000 0.476 38 K N 3.166 123.501 120.400 -0.108 0.000 2.292 38 K HA 0.290 4.610 4.320 0.000 0.000 0.270 38 K C -0.552 175.886 176.600 -0.270 0.000 1.062 38 K CA -0.605 55.544 56.287 -0.231 0.000 0.916 38 K CB 1.000 33.247 32.500 -0.423 0.000 1.166 38 K HN 0.738 nan 8.250 nan 0.000 0.458 39 D N 2.563 122.858 120.400 -0.176 0.000 2.449 39 D HA -0.063 4.577 4.640 0.000 0.000 0.236 39 D C 0.753 176.957 176.300 -0.160 0.000 1.149 39 D CA -0.297 53.625 54.000 -0.129 0.000 0.878 39 D CB 0.830 41.586 40.800 -0.073 0.000 1.198 39 D HN 0.304 nan 8.370 nan 0.000 0.446 40 L N 1.607 122.773 121.223 -0.096 0.000 2.599 40 L HA 0.381 4.721 4.340 0.000 0.000 0.230 40 L C 1.378 178.240 176.870 -0.013 0.000 1.141 40 L CA 0.664 55.472 54.840 -0.052 0.000 0.877 40 L CB -0.965 41.085 42.059 -0.014 0.000 1.009 40 L HN 0.387 nan 8.230 nan 0.000 0.447 41 A N -0.697 122.110 122.820 -0.022 0.000 2.427 41 A HA 0.238 4.558 4.320 0.000 0.000 0.225 41 A C 1.663 179.244 177.584 -0.005 0.000 1.257 41 A CA 0.238 52.273 52.037 -0.004 0.000 0.985 41 A CB -0.174 18.824 19.000 -0.003 0.000 1.136 41 A HN 0.362 nan 8.150 nan 0.000 0.538 42 N N -0.297 118.389 118.700 -0.023 0.000 2.250 42 N HA 0.105 4.845 4.740 0.000 0.000 0.190 42 N C 0.336 175.838 175.510 -0.013 0.000 1.116 42 N CA 1.314 54.352 53.050 -0.019 0.000 0.881 42 N CB 0.464 38.933 38.487 -0.031 0.000 1.006 42 N HN 0.402 nan 8.380 nan 0.000 0.491 43 D N -2.342 118.044 120.400 -0.024 0.000 2.559 43 D HA 0.343 4.983 4.640 0.000 0.000 0.296 43 D C 0.785 177.186 176.300 0.170 0.000 1.118 43 D CA 0.664 54.683 54.000 0.032 0.000 0.967 43 D CB 0.610 41.309 40.800 -0.168 0.000 1.607 43 D HN 0.092 nan 8.370 nan 0.000 0.493 44 G N -0.258 108.619 108.800 0.129 0.000 2.173 44 G HA2 -0.058 3.902 3.960 0.000 0.000 0.142 44 G HA3 -0.058 3.902 3.960 0.000 0.000 0.142 44 G C -0.380 174.724 174.900 0.339 0.000 1.019 44 G CA -0.063 45.166 45.100 0.215 0.000 0.699 44 G HN 0.371 nan 8.290 nan 0.000 0.495 45 Y N -2.373 117.936 120.300 0.015 0.000 2.750 45 Y HA 0.811 5.361 4.550 0.000 0.000 0.335 45 Y C -0.741 175.172 175.900 0.023 0.000 1.252 45 Y CA -2.381 55.730 58.100 0.018 0.000 1.064 45 Y CB 0.474 38.944 38.460 0.018 0.000 1.321 45 Y HN -0.019 nan 8.280 nan 0.000 0.451 46 R N 1.706 122.254 120.500 0.080 0.000 2.233 46 R HA 0.836 5.176 4.340 0.000 0.000 0.334 46 R C -0.956 175.379 176.300 0.058 0.000 1.037 46 R CA -0.257 55.843 56.100 -0.001 0.000 0.920 46 R CB 0.679 31.004 30.300 0.042 0.000 1.137 46 R HN 0.942 nan 8.270 nan 0.000 0.492 47 A N 3.206 125.994 122.820 -0.054 0.000 2.569 47 A HA 0.758 5.078 4.320 0.000 0.000 0.290 47 A C -1.203 176.411 177.584 0.049 0.000 1.136 47 A CA -0.771 51.314 52.037 0.081 0.000 0.710 47 A CB 1.993 21.138 19.000 0.243 0.000 1.303 47 A HN 0.652 nan 8.150 nan 0.000 0.413 48 I N 0.198 120.855 120.570 0.144 0.000 2.571 48 I HA 0.426 4.596 4.170 0.000 0.000 0.289 48 I C -0.794 175.458 176.117 0.225 0.000 1.115 48 I CA -0.268 61.116 61.300 0.141 0.000 1.045 48 I CB 1.748 39.816 38.000 0.114 0.000 1.238 48 I HN 0.852 nan 8.210 nan 0.000 0.424 49 Q N 6.563 126.471 119.800 0.180 0.000 2.235 49 Q HA 0.664 5.004 4.340 0.000 0.000 0.250 49 Q C -1.279 174.865 176.000 0.241 0.000 0.909 49 Q CA -0.592 55.335 55.803 0.207 0.000 0.910 49 Q CB 2.038 30.861 28.738 0.142 0.000 1.223 49 Q HN 0.660 nan 8.270 nan 0.000 0.432 50 V N 0.071 120.180 119.914 0.325 0.000 3.105 50 V HA 0.844 4.964 4.120 0.000 0.000 0.311 50 V C -0.951 175.391 176.094 0.413 0.000 1.287 50 V CA -0.391 62.108 62.300 0.331 0.000 1.066 50 V CB 2.112 34.127 31.823 0.320 0.000 1.105 50 V HN 0.872 nan 8.190 nan 0.000 0.462 51 T N -0.425 114.371 114.554 0.403 0.000 2.739 51 T HA 0.700 5.050 4.350 0.000 0.000 0.303 51 T C -0.138 174.774 174.700 0.354 0.000 1.389 51 T CA 0.338 62.729 62.100 0.485 0.000 1.001 51 T CB 1.763 70.883 68.868 0.419 0.000 1.436 51 T HN 0.945 nan 8.240 nan 0.000 0.500 52 T N -0.718 114.041 114.554 0.343 0.000 3.200 52 T HA 0.282 4.632 4.350 0.000 0.000 0.259 52 T C 1.119 175.903 174.700 0.140 0.000 0.855 52 T CA 0.317 62.522 62.100 0.175 0.000 0.865 52 T CB 0.165 69.087 68.868 0.090 0.000 1.270 52 T HN 0.750 nan 8.240 nan 0.000 0.563 53 G N 1.268 110.187 108.800 0.199 0.000 2.735 53 G HA2 0.610 4.570 3.960 0.000 0.000 0.192 53 G HA3 0.610 4.570 3.960 0.000 0.000 0.192 53 G C -0.426 174.521 174.900 0.078 0.000 1.547 53 G CA 0.108 45.290 45.100 0.137 0.000 1.080 53 G HN 0.777 nan 8.290 nan 0.000 0.569 54 A N -1.034 121.821 122.820 0.058 0.000 2.330 54 A HA 0.467 4.787 4.320 0.000 0.000 0.303 54 A C -0.163 177.426 177.584 0.008 0.000 1.150 54 A CA -0.619 51.418 52.037 -0.000 0.000 0.921 54 A CB 0.418 19.410 19.000 -0.014 0.000 1.462 54 A HN 0.336 nan 8.150 nan 0.000 0.388 55 K N 1.293 121.700 120.400 0.011 0.000 2.494 55 K HA -0.019 4.301 4.320 0.000 0.000 0.273 55 K C 0.941 177.546 176.600 0.008 0.000 0.970 55 K CA 0.594 56.898 56.287 0.028 0.000 0.963 55 K CB 0.591 33.122 32.500 0.052 0.000 0.913 55 K HN 0.807 nan 8.250 nan 0.000 0.502 56 K N 0.969 121.380 120.400 0.017 0.000 2.836 56 K HA 0.126 4.446 4.320 0.000 0.000 0.236 56 K C 0.483 177.087 176.600 0.007 0.000 1.015 56 K CA 0.667 56.960 56.287 0.010 0.000 1.194 56 K CB -0.238 32.270 32.500 0.014 0.000 1.002 56 K HN 0.562 nan 8.250 nan 0.000 0.479 57 A N 0.453 123.276 122.820 0.004 0.000 2.774 57 A HA -0.288 4.032 4.320 0.000 0.000 0.290 57 A C 0.658 178.251 177.584 0.015 0.000 1.484 57 A CA 1.572 53.612 52.037 0.006 0.000 0.863 57 A CB -1.893 17.104 19.000 -0.004 0.000 0.989 57 A HN 0.796 nan 8.150 nan 0.000 0.554 58 N N -1.648 117.064 118.700 0.020 0.000 2.979 58 N HA 0.069 4.809 4.740 0.000 0.000 0.247 58 N C 1.310 176.834 175.510 0.024 0.000 1.012 58 N CA 0.072 53.134 53.050 0.020 0.000 1.061 58 N CB 0.123 38.619 38.487 0.016 0.000 1.677 58 N HN 0.427 nan 8.380 nan 0.000 0.558 59 R N 1.904 122.420 120.500 0.027 0.000 2.339 59 R HA 0.080 4.420 4.340 0.000 0.000 0.199 59 R C 0.046 176.368 176.300 0.037 0.000 1.018 59 R CA 0.183 56.300 56.100 0.027 0.000 1.036 59 R CB -0.316 30.000 30.300 0.027 0.000 0.899 59 R HN 0.098 nan 8.270 nan 0.000 0.473 60 V N 2.188 122.132 119.914 0.051 0.000 2.326 60 V HA 0.044 4.164 4.120 0.000 0.000 0.249 60 V C 1.053 177.186 176.094 0.065 0.000 1.114 60 V CA -0.694 61.653 62.300 0.080 0.000 1.028 60 V CB -0.187 31.702 31.823 0.110 0.000 1.170 60 V HN 0.145 nan 8.190 nan 0.000 0.494 61 T N 1.752 116.333 114.554 0.044 0.000 2.906 61 T HA 0.114 4.464 4.350 0.000 0.000 0.320 61 T C 1.113 175.840 174.700 0.045 0.000 1.088 61 T CA -0.038 62.080 62.100 0.030 0.000 1.120 61 T CB 0.791 69.664 68.868 0.009 0.000 1.000 61 T HN 0.576 nan 8.240 nan 0.000 0.550 62 K N 2.134 122.556 120.400 0.037 0.000 2.032 62 K HA 0.011 4.331 4.320 0.000 0.000 0.209 62 K C -0.677 175.950 176.600 0.044 0.000 1.048 62 K CA 1.437 57.750 56.287 0.045 0.000 0.927 62 K CB -1.500 31.019 32.500 0.031 0.000 0.712 62 K HN 0.506 nan 8.250 nan 0.000 0.441 63 P HA -0.138 nan 4.420 nan 0.000 0.226 63 P C 0.464 177.763 177.300 -0.001 0.000 1.146 63 P CA 1.206 64.312 63.100 0.011 0.000 0.773 63 P CB 0.146 31.841 31.700 -0.008 0.000 0.772 64 E N -1.021 119.182 120.200 0.006 0.000 2.099 64 E HA 0.062 4.412 4.350 0.000 0.000 0.191 64 E C 2.059 178.718 176.600 0.098 0.000 0.962 64 E CA 0.521 56.900 56.400 -0.035 0.000 0.826 64 E CB -0.324 29.384 29.700 0.013 0.000 0.788 64 E HN 0.063 nan 8.360 nan 0.000 0.461 65 A N 0.920 123.871 122.820 0.218 0.000 1.969 65 A HA -0.050 4.270 4.320 0.000 0.000 0.218 65 A C 2.269 179.993 177.584 0.233 0.000 1.169 65 A CA 1.561 53.790 52.037 0.321 0.000 0.635 65 A CB -0.880 18.229 19.000 0.182 0.000 0.810 65 A HN 0.348 nan 8.150 nan 0.000 0.445 66 G N -1.461 107.418 108.800 0.133 0.000 2.402 66 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 66 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 66 G C 1.608 176.558 174.900 0.083 0.000 1.162 66 G CA 1.138 46.292 45.100 0.090 0.000 0.777 66 G HN 0.689 nan 8.290 nan 0.000 0.539 67 H N -0.308 118.737 119.070 -0.042 0.000 2.457 67 H HA 0.074 4.630 4.556 0.000 0.000 0.294 67 H C 2.041 177.318 175.328 -0.085 0.000 1.064 67 H CA 0.803 56.784 56.048 -0.112 0.000 1.330 67 H CB -0.172 29.451 29.762 -0.231 0.000 1.395 67 H HN 0.433 nan 8.280 nan 0.000 0.541 68 F N 0.479 120.522 119.950 0.154 0.000 2.118 68 F HA -0.049 4.478 4.527 0.000 0.000 0.293 68 F C 2.993 178.810 175.800 0.028 0.000 1.102 68 F CA 0.776 58.838 58.000 0.104 0.000 1.247 68 F CB -0.269 38.780 39.000 0.082 0.000 1.017 68 F HN 0.209 nan 8.300 nan 0.000 0.475 69 A N 0.005 122.964 122.820 0.233 0.000 1.948 69 A HA -0.266 4.054 4.320 0.000 0.000 0.220 69 A C 2.206 179.823 177.584 0.055 0.000 1.177 69 A CA 1.695 53.800 52.037 0.113 0.000 0.636 69 A CB -0.741 18.309 19.000 0.083 0.000 0.815 69 A HN 0.193 nan 8.150 nan 0.000 0.449 70 K N -0.124 120.284 120.400 0.014 0.000 2.218 70 K HA -0.123 4.197 4.320 0.000 0.000 0.205 70 K C 1.023 177.602 176.600 -0.035 0.000 1.046 70 K CA 1.416 57.676 56.287 -0.044 0.000 0.933 70 K CB -0.412 32.007 32.500 -0.135 0.000 0.728 70 K HN 0.550 nan 8.250 nan 0.000 0.454 71 A N -1.139 121.681 122.820 -0.001 0.000 3.837 71 A HA 0.564 4.884 4.320 0.000 0.000 0.167 71 A C 0.430 178.057 177.584 0.073 0.000 0.997 71 A CA 0.048 52.101 52.037 0.027 0.000 0.865 71 A CB -0.093 18.923 19.000 0.026 0.000 1.484 71 A HN 0.136 nan 8.150 nan 0.000 0.688 72 G N 0.453 109.309 108.800 0.093 0.000 3.197 72 G HA2 0.426 4.386 3.960 0.000 0.000 0.257 72 G HA3 0.426 4.386 3.960 0.000 0.000 0.257 72 G C 0.335 175.298 174.900 0.105 0.000 0.835 72 G CA 0.453 45.604 45.100 0.084 0.000 2.001 72 G HN 1.205 nan 8.290 nan 0.000 0.625 73 V N 0.237 120.225 119.914 0.123 0.000 2.902 73 V HA 0.061 4.181 4.120 0.000 0.000 0.297 73 V C 0.618 176.648 176.094 -0.107 0.000 1.230 73 V CA 1.383 63.734 62.300 0.086 0.000 1.344 73 V CB 0.880 32.757 31.823 0.091 0.000 0.889 73 V HN 0.795 nan 8.190 nan 0.000 0.515 74 E N 4.035 123.992 120.200 -0.404 0.000 3.053 74 E HA 0.409 4.759 4.350 0.000 0.000 0.107 74 E C -0.037 176.221 176.600 -0.569 0.000 0.870 74 E CA 0.408 56.600 56.400 -0.348 0.000 1.570 74 E CB 0.056 29.662 29.700 -0.157 0.000 0.948 74 E HN 1.821 nan 8.360 nan 0.000 0.337 75 A N -0.379 121.772 122.820 -1.116 0.000 6.182 75 A HA 0.137 4.457 4.320 0.000 0.000 0.285 75 A C 0.777 178.021 177.584 -0.567 0.000 1.979 75 A CA 1.006 52.460 52.037 -0.972 0.000 0.740 75 A CB -1.489 17.315 19.000 -0.327 0.000 1.172 75 A HN 1.342 nan 8.150 nan 0.000 0.388 76 G N -3.507 105.255 108.800 -0.063 0.000 2.317 76 G HA2 0.462 4.422 3.960 0.000 0.000 0.445 76 G HA3 0.462 4.422 3.960 0.000 0.000 0.445 76 G C -0.001 175.028 174.900 0.215 0.000 1.486 76 G CA 0.583 45.772 45.100 0.149 0.000 0.991 76 G HN 1.242 nan 8.290 nan 0.000 0.660 77 R N 0.099 120.746 120.500 0.245 0.000 2.115 77 R HA 0.149 4.489 4.340 0.000 0.000 0.239 77 R C 1.718 178.073 176.300 0.092 0.000 1.133 77 R CA 2.383 58.625 56.100 0.238 0.000 0.935 77 R CB -0.251 30.306 30.300 0.430 0.000 0.853 77 R HN 1.215 nan 8.270 nan 0.000 0.433 78 G N -1.462 107.265 108.800 -0.121 0.000 2.664 78 G HA2 0.469 4.429 3.960 0.000 0.000 0.303 78 G HA3 0.469 4.429 3.960 0.000 0.000 0.303 78 G C -1.833 172.521 174.900 -0.911 0.000 1.243 78 G CA -0.773 43.965 45.100 -0.603 0.000 0.826 78 G HN -0.064 nan 8.290 nan 0.000 0.498 79 L N 0.051 120.615 121.223 -1.100 0.000 2.365 79 L HA 0.645 4.986 4.340 0.000 0.000 0.273 79 L C -1.268 175.074 176.870 -0.879 0.000 1.000 79 L CA -0.814 53.594 54.840 -0.719 0.000 0.819 79 L CB 1.439 43.219 42.059 -0.465 0.000 1.284 79 L HN 0.579 nan 8.230 nan 0.000 0.418 80 W N 1.945 123.266 121.300 0.035 0.000 2.687 80 W HA 0.384 5.044 4.660 0.000 0.000 0.328 80 W C 0.217 176.719 176.519 -0.028 0.000 1.012 80 W CA -0.522 56.807 57.345 -0.027 0.000 1.262 80 W CB 2.143 31.608 29.460 0.009 0.000 1.331 80 W HN 0.630 nan 8.180 nan 0.000 0.433 81 E N 1.174 121.399 120.200 0.043 0.000 2.392 81 E HA 0.341 4.691 4.350 0.000 0.000 0.256 81 E C -1.349 175.174 176.600 -0.128 0.000 1.145 81 E CA 0.336 56.769 56.400 0.056 0.000 0.929 81 E CB 0.676 30.409 29.700 0.055 0.000 0.998 81 E HN 0.194 nan 8.360 nan 0.000 0.442 82 F N 1.892 121.925 119.950 0.139 0.000 3.228 82 F HA 0.242 4.769 4.527 0.000 0.000 0.390 82 F C -0.584 175.279 175.800 0.105 0.000 1.235 82 F CA -0.820 57.248 58.000 0.114 0.000 1.236 82 F CB 0.826 39.883 39.000 0.094 0.000 1.855 82 F HN 0.247 nan 8.300 nan 0.000 0.647 83 R N 2.948 123.589 120.500 0.236 0.000 2.583 83 R HA 0.410 4.750 4.340 0.000 0.000 0.274 83 R C -0.587 175.824 176.300 0.184 0.000 0.998 83 R CA 0.142 56.365 56.100 0.206 0.000 1.081 83 R CB 0.140 30.530 30.300 0.150 0.000 0.940 83 R HN 0.558 nan 8.270 nan 0.000 0.413 84 L N -1.014 120.295 121.223 0.143 0.000 2.397 84 L HA 0.966 5.306 4.340 0.000 0.000 0.251 84 L C -0.855 176.059 176.870 0.073 0.000 1.064 84 L CA -1.427 53.471 54.840 0.098 0.000 0.859 84 L CB 1.386 43.488 42.059 0.072 0.000 1.468 84 L HN 0.589 nan 8.230 nan 0.000 0.411 85 A N -0.427 122.422 122.820 0.050 0.000 2.540 85 A HA 0.749 5.069 4.320 0.000 0.000 0.297 85 A C -0.401 177.196 177.584 0.023 0.000 1.056 85 A CA -0.233 51.827 52.037 0.039 0.000 0.700 85 A CB 1.103 20.129 19.000 0.044 0.000 1.280 85 A HN 0.862 nan 8.150 nan 0.000 0.398 86 E N -0.903 119.307 120.200 0.017 0.000 3.170 86 E HA -0.208 4.142 4.350 0.000 0.000 0.284 86 E C 0.472 177.072 176.600 -0.001 0.000 0.967 86 E CA 1.719 58.125 56.400 0.009 0.000 0.919 86 E CB -1.949 27.758 29.700 0.011 0.000 1.469 86 E HN 1.572 nan 8.360 nan 0.000 0.444 87 G N -0.421 108.375 108.800 -0.007 0.000 2.685 87 G HA2 0.680 4.640 3.960 0.000 0.000 0.298 87 G HA3 0.680 4.640 3.960 0.000 0.000 0.298 87 G C -0.910 173.964 174.900 -0.043 0.000 1.277 87 G CA -0.575 44.508 45.100 -0.028 0.000 0.986 87 G HN -0.025 nan 8.290 nan 0.000 0.487 88 E N -0.786 119.363 120.200 -0.084 0.000 2.356 88 E HA 0.469 4.819 4.350 0.000 0.000 0.275 88 E C -1.603 174.863 176.600 -0.222 0.000 0.904 88 E CA -0.602 55.731 56.400 -0.112 0.000 0.757 88 E CB 2.972 32.622 29.700 -0.083 0.000 1.232 88 E HN 0.346 nan 8.360 nan 0.000 0.442 89 E N 1.310 121.387 120.200 -0.204 0.000 2.274 89 E HA 0.280 4.630 4.350 0.000 0.000 0.269 89 E C -1.477 175.032 176.600 -0.152 0.000 0.891 89 E CA -0.598 55.634 56.400 -0.280 0.000 0.784 89 E CB 0.779 30.394 29.700 -0.142 0.000 1.225 89 E HN 0.232 nan 8.360 nan 0.000 0.412 90 F N 3.089 123.035 119.950 -0.006 0.000 2.519 90 F HA -0.020 4.507 4.527 0.000 0.000 0.381 90 F C 2.085 177.885 175.800 0.001 0.000 1.076 90 F CA 0.427 58.424 58.000 -0.004 0.000 1.095 90 F CB -0.582 38.415 39.000 -0.005 0.000 1.046 90 F HN 0.577 nan 8.300 nan 0.000 0.559 91 T N 2.720 117.374 114.554 0.166 0.000 2.270 91 T HA -0.310 4.040 4.350 0.000 0.000 0.212 91 T C 1.167 175.924 174.700 0.096 0.000 1.575 91 T CA 1.829 63.986 62.100 0.094 0.000 1.106 91 T CB -0.465 68.441 68.868 0.063 0.000 0.844 91 T HN 0.395 nan 8.240 nan 0.000 0.414 92 V N 1.970 121.937 119.914 0.088 0.000 2.992 92 V HA 0.300 4.420 4.120 0.000 0.000 0.294 92 V C 1.335 177.487 176.094 0.098 0.000 1.254 92 V CA 0.324 62.671 62.300 0.078 0.000 1.359 92 V CB -0.172 31.686 31.823 0.057 0.000 0.914 92 V HN 0.898 nan 8.190 nan 0.000 0.519 93 G N 4.845 113.699 108.800 0.091 0.000 2.388 93 G HA2 -0.161 3.799 3.960 0.000 0.000 0.289 93 G HA3 -0.161 3.799 3.960 0.000 0.000 0.289 93 G C 0.566 175.519 174.900 0.088 0.000 0.791 93 G CA 0.786 45.940 45.100 0.090 0.000 1.619 93 G HN 1.041 nan 8.290 nan 0.000 0.375 94 Q N 1.790 121.649 119.800 0.099 0.000 2.488 94 Q HA 0.005 4.345 4.340 0.000 0.000 0.211 94 Q C 1.160 177.199 176.000 0.065 0.000 0.967 94 Q CA 0.568 56.444 55.803 0.122 0.000 0.926 94 Q CB -0.056 28.749 28.738 0.112 0.000 0.992 94 Q HN 0.751 nan 8.270 nan 0.000 0.506 95 S N -0.046 115.678 115.700 0.041 0.000 3.394 95 S HA -0.168 4.302 4.470 0.000 0.000 0.490 95 S C -0.687 173.901 174.600 -0.021 0.000 0.702 95 S CA 0.052 58.261 58.200 0.015 0.000 1.358 95 S CB -0.957 62.255 63.200 0.020 0.000 1.128 95 S HN 0.361 nan 8.310 nan 0.000 0.775 96 I N 4.622 125.159 120.570 -0.055 0.000 2.355 96 I HA 0.556 4.726 4.170 0.000 0.000 0.288 96 I C 0.508 176.546 176.117 -0.131 0.000 0.999 96 I CA -0.020 61.213 61.300 -0.113 0.000 1.163 96 I CB 1.706 39.604 38.000 -0.170 0.000 1.316 96 I HN 0.477 nan 8.210 nan 0.000 0.454 97 S N 3.532 119.155 115.700 -0.128 0.000 2.677 97 S HA 0.463 4.933 4.470 0.000 0.000 0.290 97 S C 1.412 175.902 174.600 -0.183 0.000 1.124 97 S CA -0.602 57.525 58.200 -0.122 0.000 1.017 97 S CB 1.127 64.284 63.200 -0.071 0.000 1.215 97 S HN 0.391 nan 8.310 nan 0.000 0.524 98 V N 1.973 121.811 119.914 -0.127 0.000 2.660 98 V HA -0.165 3.955 4.120 0.000 0.000 0.257 98 V C 2.142 178.162 176.094 -0.123 0.000 1.088 98 V CA 2.315 64.546 62.300 -0.113 0.000 1.106 98 V CB -1.732 30.085 31.823 -0.010 0.000 0.686 98 V HN 0.885 nan 8.190 nan 0.000 0.481 99 E N 1.015 121.151 120.200 -0.106 0.000 2.273 99 E HA -0.231 4.119 4.350 0.000 0.000 0.198 99 E C 2.000 178.525 176.600 -0.125 0.000 1.002 99 E CA 1.128 57.481 56.400 -0.079 0.000 0.828 99 E CB -0.737 28.925 29.700 -0.063 0.000 0.747 99 E HN 0.447 nan 8.360 nan 0.000 0.491 100 L N 0.170 121.231 121.223 -0.270 0.000 2.043 100 L HA -0.062 4.278 4.340 0.000 0.000 0.212 100 L C 0.444 177.162 176.870 -0.254 0.000 1.075 100 L CA 1.653 56.268 54.840 -0.376 0.000 0.752 100 L CB -0.482 41.160 42.059 -0.696 0.000 0.891 100 L HN 0.145 nan 8.230 nan 0.000 0.432 101 F N -2.128 117.793 119.950 -0.048 0.000 2.399 101 F HA 0.484 5.011 4.527 0.000 0.000 0.328 101 F C 0.789 176.572 175.800 -0.028 0.000 1.084 101 F CA -0.218 57.760 58.000 -0.038 0.000 1.053 101 F CB 1.462 40.440 39.000 -0.037 0.000 1.209 101 F HN 0.065 nan 8.300 nan 0.000 0.502 102 A N 0.805 123.735 122.820 0.184 0.000 3.507 102 A HA 0.014 4.334 4.320 0.000 0.000 0.159 102 A C 0.256 177.875 177.584 0.059 0.000 1.313 102 A CA -0.319 51.772 52.037 0.090 0.000 1.300 102 A CB -0.596 18.438 19.000 0.056 0.000 1.020 102 A HN 0.532 nan 8.150 nan 0.000 0.470 103 D N 1.224 121.656 120.400 0.054 0.000 2.519 103 D HA 0.392 5.032 4.640 0.000 0.000 0.238 103 D C -0.449 175.871 176.300 0.033 0.000 1.192 103 D CA 0.674 54.694 54.000 0.034 0.000 0.835 103 D CB 0.403 41.219 40.800 0.027 0.000 0.975 103 D HN 0.209 nan 8.370 nan 0.000 0.490 104 V N 0.798 120.736 119.914 0.039 0.000 2.443 104 V HA 0.250 4.370 4.120 0.000 0.000 0.293 104 V C 0.844 176.911 176.094 -0.045 0.000 1.021 104 V CA -0.816 61.488 62.300 0.008 0.000 0.848 104 V CB 2.194 34.041 31.823 0.040 0.000 0.998 104 V HN -0.220 nan 8.190 nan 0.000 0.424 105 K N 2.852 123.222 120.400 -0.050 0.000 2.358 105 K HA 0.310 4.630 4.320 0.000 0.000 0.200 105 K C 1.191 177.740 176.600 -0.084 0.000 1.030 105 K CA 0.311 56.561 56.287 -0.061 0.000 1.097 105 K CB 0.192 32.670 32.500 -0.037 0.000 0.862 105 K HN 0.515 nan 8.250 nan 0.000 0.534 106 K N -0.084 120.255 120.400 -0.103 0.000 2.011 106 K HA 0.202 4.522 4.320 0.000 0.000 0.216 106 K C -0.203 176.303 176.600 -0.155 0.000 1.026 106 K CA 0.794 57.016 56.287 -0.108 0.000 0.987 106 K CB -0.290 32.157 32.500 -0.089 0.000 0.907 106 K HN -0.145 nan 8.250 nan 0.000 0.448 107 V N 0.299 120.079 119.914 -0.224 0.000 3.518 107 V HA -0.202 3.918 4.120 0.000 0.000 0.504 107 V C -0.287 175.723 176.094 -0.140 0.000 0.682 107 V CA 0.939 63.082 62.300 -0.262 0.000 2.054 107 V CB -0.320 31.343 31.823 -0.267 0.000 2.484 107 V HN 0.673 nan 8.190 nan 0.000 0.508 108 D N -0.124 120.210 120.400 -0.111 0.000 2.760 108 D HA 0.392 5.032 4.640 0.000 0.000 0.285 108 D C 0.021 176.293 176.300 -0.046 0.000 1.178 108 D CA 1.251 55.217 54.000 -0.057 0.000 1.031 108 D CB 0.828 41.614 40.800 -0.023 0.000 1.544 108 D HN 1.158 nan 8.370 nan 0.000 0.468 109 V N 1.543 121.434 119.914 -0.038 0.000 3.585 109 V HA -0.153 3.967 4.120 0.000 0.000 0.489 109 V C -0.698 175.383 176.094 -0.021 0.000 0.682 109 V CA 0.674 62.956 62.300 -0.029 0.000 2.013 109 V CB -1.524 30.276 31.823 -0.039 0.000 2.442 109 V HN 0.291 nan 8.190 nan 0.000 0.504 110 T N 4.044 118.589 114.554 -0.015 0.000 3.331 110 T HA 0.573 4.923 4.350 0.000 0.000 0.381 110 T C 0.733 175.420 174.700 -0.021 0.000 1.656 110 T CA 0.175 62.266 62.100 -0.016 0.000 1.453 110 T CB 1.092 69.955 68.868 -0.009 0.000 1.066 110 T HN 1.254 nan 8.240 nan 0.000 0.655 111 G N 1.233 110.020 108.800 -0.022 0.000 2.621 111 G HA2 0.361 4.321 3.960 0.000 0.000 0.271 111 G HA3 0.361 4.321 3.960 0.000 0.000 0.271 111 G C 0.898 175.791 174.900 -0.012 0.000 1.236 111 G CA -0.446 44.642 45.100 -0.020 0.000 0.958 111 G HN 0.393 nan 8.290 nan 0.000 0.512 112 T N -0.670 113.880 114.554 -0.006 0.000 2.508 112 T HA 0.207 4.557 4.350 0.000 0.000 0.249 112 T C 1.135 175.826 174.700 -0.016 0.000 1.173 112 T CA 1.473 63.572 62.100 -0.002 0.000 1.275 112 T CB -0.379 68.492 68.868 0.005 0.000 0.883 112 T HN 0.687 nan 8.240 nan 0.000 0.394 113 S N -1.738 113.950 115.700 -0.020 0.000 2.764 113 S HA 0.235 4.705 4.470 0.000 0.000 0.289 113 S C 0.134 174.716 174.600 -0.031 0.000 1.235 113 S CA -0.069 58.112 58.200 -0.032 0.000 1.081 113 S CB 0.077 63.250 63.200 -0.044 0.000 1.319 113 S HN 0.481 nan 8.310 nan 0.000 0.492 114 K N 0.365 120.739 120.400 -0.042 0.000 2.102 114 K HA 0.530 4.850 4.320 0.000 0.000 0.206 114 K C 0.995 177.574 176.600 -0.034 0.000 1.031 114 K CA 0.740 57.006 56.287 -0.035 0.000 0.962 114 K CB -0.577 31.899 32.500 -0.041 0.000 0.811 114 K HN 1.623 nan 8.250 nan 0.000 0.453 115 G N 2.418 111.180 108.800 -0.062 0.000 2.526 115 G HA2 -0.128 3.832 3.960 0.000 0.000 0.225 115 G HA3 -0.128 3.832 3.960 0.000 0.000 0.225 115 G C 0.285 175.143 174.900 -0.069 0.000 1.120 115 G CA -0.035 45.026 45.100 -0.064 0.000 0.904 115 G HN 0.094 nan 8.290 nan 0.000 0.498 116 K N 0.267 120.572 120.400 -0.158 0.000 2.026 116 K HA 0.086 4.406 4.320 0.000 0.000 0.208 116 K C 2.539 178.956 176.600 -0.305 0.000 1.048 116 K CA 2.081 58.220 56.287 -0.246 0.000 0.929 116 K CB -0.621 31.505 32.500 -0.623 0.000 0.713 116 K HN 1.660 nan 8.250 nan 0.000 0.439 117 G N 1.256 109.841 108.800 -0.358 0.000 5.426 117 G HA2 -0.455 3.505 3.960 0.000 0.000 0.297 117 G HA3 -0.455 3.505 3.960 0.000 0.000 0.297 117 G C 1.207 175.948 174.900 -0.266 0.000 1.422 117 G CA 0.779 45.752 45.100 -0.211 0.000 0.938 117 G HN 0.293 nan 8.290 nan 0.000 0.754 118 F N 1.081 121.009 119.950 -0.036 0.000 2.063 118 F HA 0.188 4.716 4.527 0.000 0.000 0.297 118 F C 2.235 178.011 175.800 -0.041 0.000 1.099 118 F CA 2.277 60.259 58.000 -0.031 0.000 1.220 118 F CB -1.271 37.714 39.000 -0.027 0.000 0.972 118 F HN 2.241 nan 8.300 nan 0.000 0.487 119 A N 0.203 122.599 122.820 -0.707 0.000 5.676 119 A HA 0.270 4.590 4.320 0.000 0.000 0.262 119 A C 1.157 178.728 177.584 -0.021 0.000 2.193 119 A CA 1.032 52.832 52.037 -0.395 0.000 0.712 119 A CB -2.174 16.690 19.000 -0.227 0.000 1.068 119 A HN 2.881 nan 8.150 nan 0.000 0.349 120 G N -2.599 106.191 108.800 -0.018 0.000 2.879 120 G HA2 0.487 4.447 3.960 0.000 0.000 0.686 120 G HA3 0.487 4.447 3.960 0.000 0.000 0.686 120 G C 0.768 175.679 174.900 0.018 0.000 1.115 120 G CA 0.799 45.935 45.100 0.060 0.000 0.770 120 G HN 3.066 nan 8.290 nan 0.000 0.601 121 T N -1.182 113.394 114.554 0.037 0.000 2.560 121 T HA 0.442 4.792 4.350 0.000 0.000 0.354 121 T C 1.746 176.466 174.700 0.033 0.000 1.051 121 T CA 1.604 63.673 62.100 -0.052 0.000 1.032 121 T CB 0.832 69.642 68.868 -0.098 0.000 1.057 121 T HN 2.337 nan 8.240 nan 0.000 0.529 122 V N -1.511 118.448 119.914 0.076 0.000 1.328 122 V HA -0.236 3.884 4.120 0.000 0.000 0.046 122 V C 1.729 177.882 176.094 0.099 0.000 1.825 122 V CA 2.335 64.738 62.300 0.172 0.000 2.663 122 V CB -1.669 30.260 31.823 0.176 0.000 1.538 122 V HN 1.138 nan 8.190 nan 0.000 0.947 123 K N -0.136 120.287 120.400 0.037 0.000 2.504 123 K HA 0.171 4.491 4.320 0.000 0.000 0.203 123 K C 1.696 178.229 176.600 -0.112 0.000 1.350 123 K CA 0.802 57.103 56.287 0.024 0.000 0.953 123 K CB 0.688 33.270 32.500 0.136 0.000 1.243 123 K HN 0.591 nan 8.250 nan 0.000 0.534 124 R N -1.311 119.033 120.500 -0.260 0.000 2.362 124 R HA 0.108 4.448 4.340 0.000 0.000 0.227 124 R C 0.198 175.949 176.300 -0.915 0.000 0.905 124 R CA 0.297 56.043 56.100 -0.591 0.000 1.067 124 R CB -0.133 29.756 30.300 -0.685 0.000 1.078 124 R HN 0.138 nan 8.270 nan 0.000 0.516 125 W N -0.174 120.985 121.300 -0.235 0.000 1.497 125 W HA 0.355 5.015 4.660 -0.000 0.000 0.221 125 W C -0.464 176.010 176.519 -0.075 0.000 0.795 125 W CA -0.764 56.414 57.345 -0.279 0.000 1.057 125 W CB 0.435 29.426 29.460 -0.781 0.000 0.935 125 W HN 0.068 nan 8.180 nan 0.000 0.468 126 N N 0.910 119.703 118.700 0.154 0.000 2.708 126 N HA -0.237 4.503 4.740 0.000 0.000 0.249 126 N C 0.235 175.950 175.510 0.341 0.000 1.097 126 N CA 0.307 53.475 53.050 0.197 0.000 0.710 126 N CB -1.301 37.286 38.487 0.166 0.000 1.032 126 N HN 0.187 nan 8.380 nan 0.000 0.551 127 F N 0.599 120.644 119.950 0.159 0.000 2.579 127 F HA 0.047 4.574 4.527 -0.000 0.000 0.311 127 F C 1.561 177.411 175.800 0.083 0.000 1.272 127 F CA -0.274 57.797 58.000 0.119 0.000 1.335 127 F CB 0.382 39.460 39.000 0.130 0.000 1.191 127 F HN -0.080 nan 8.300 nan 0.000 0.575 128 R N 0.562 121.181 120.500 0.198 0.000 2.310 128 R HA 0.220 4.560 4.340 0.000 0.000 0.324 128 R C -0.626 175.733 176.300 0.097 0.000 0.955 128 R CA -0.581 55.581 56.100 0.103 0.000 0.830 128 R CB 1.403 31.718 30.300 0.026 0.000 1.154 128 R HN 0.466 nan 8.270 nan 0.000 0.458 129 T N 3.037 117.654 114.554 0.105 0.000 2.934 129 T HA -0.057 4.293 4.350 0.000 0.000 0.306 129 T C 0.309 175.052 174.700 0.073 0.000 1.042 129 T CA 0.563 62.722 62.100 0.098 0.000 1.145 129 T CB 0.527 69.446 68.868 0.087 0.000 0.982 129 T HN 0.371 nan 8.240 nan 0.000 0.544 130 Q N 1.941 121.789 119.800 0.081 0.000 2.317 130 Q HA 0.106 4.446 4.340 0.000 0.000 0.229 130 Q C 0.083 176.127 176.000 0.072 0.000 0.984 130 Q CA -0.987 54.856 55.803 0.068 0.000 0.911 130 Q CB 0.538 29.320 28.738 0.074 0.000 1.217 130 Q HN 0.717 nan 8.270 nan 0.000 0.501 131 D N 0.872 121.310 120.400 0.064 0.000 2.554 131 D HA -0.094 4.546 4.640 0.000 0.000 0.251 131 D C -0.269 176.057 176.300 0.044 0.000 1.213 131 D CA 0.282 54.320 54.000 0.063 0.000 0.900 131 D CB 0.494 41.343 40.800 0.081 0.000 1.135 131 D HN 0.547 nan 8.370 nan 0.000 0.522 132 A N 2.398 125.195 122.820 -0.038 0.000 2.327 132 A HA 0.233 4.553 4.320 0.000 0.000 0.228 132 A C 0.880 178.296 177.584 -0.280 0.000 1.275 132 A CA 0.164 52.050 52.037 -0.252 0.000 0.875 132 A CB 0.057 18.906 19.000 -0.251 0.000 0.925 132 A HN 0.678 nan 8.150 nan 0.000 0.493 133 T N -2.947 111.544 114.554 -0.106 0.000 2.647 133 T HA 0.359 4.709 4.350 0.000 0.000 0.302 133 T C -0.570 174.138 174.700 0.013 0.000 1.389 133 T CA -0.141 61.891 62.100 -0.113 0.000 1.037 133 T CB 0.271 69.011 68.868 -0.213 0.000 1.755 133 T HN 0.323 nan 8.240 nan 0.000 0.467 134 H N -0.122 118.939 119.070 -0.015 0.000 2.690 134 H HA -0.208 4.348 4.556 0.000 0.000 0.309 134 H C 0.848 176.181 175.328 0.009 0.000 1.138 134 H CA 2.356 58.403 56.048 -0.003 0.000 1.142 134 H CB -1.544 28.216 29.762 -0.004 0.000 1.410 134 H HN 1.483 nan 8.280 nan 0.000 0.409 135 G N 0.015 108.867 108.800 0.088 0.000 2.659 135 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 135 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 135 G C -0.224 174.731 174.900 0.093 0.000 1.191 135 G CA 0.558 45.706 45.100 0.079 0.000 1.141 135 G HN 0.877 nan 8.290 nan 0.000 0.581 136 N N -1.151 117.606 118.700 0.095 0.000 4.393 136 N HA 0.114 4.854 4.740 0.000 0.000 0.333 136 N C -0.754 174.830 175.510 0.124 0.000 1.900 136 N CA 1.574 54.695 53.050 0.119 0.000 3.025 136 N CB -0.529 38.061 38.487 0.172 0.000 0.337 136 N HN 1.607 nan 8.380 nan 0.000 0.842 137 S N 2.924 118.670 115.700 0.076 0.000 2.736 137 S HA 0.479 4.949 4.470 0.000 0.000 0.285 137 S C -0.368 174.203 174.600 -0.049 0.000 1.163 137 S CA -0.719 57.495 58.200 0.023 0.000 1.025 137 S CB 1.509 64.721 63.200 0.019 0.000 1.030 137 S HN 0.736 nan 8.310 nan 0.000 0.486 138 L N 0.928 122.055 121.223 -0.160 0.000 3.858 138 L HA -0.188 4.152 4.340 0.000 0.000 0.425 138 L C 0.456 177.230 176.870 -0.159 0.000 1.177 138 L CA 0.906 55.625 54.840 -0.203 0.000 0.943 138 L CB -3.279 38.723 42.059 -0.095 0.000 1.861 138 L HN 0.767 nan 8.230 nan 0.000 0.985 139 S N -2.235 113.374 115.700 -0.152 0.000 2.941 139 S HA 0.281 4.751 4.470 0.000 0.000 0.248 139 S C 1.137 175.800 174.600 0.106 0.000 0.962 139 S CA -0.587 57.607 58.200 -0.010 0.000 1.092 139 S CB 0.255 63.474 63.200 0.033 0.000 1.113 139 S HN 0.402 nan 8.310 nan 0.000 0.512 140 H N 2.865 121.956 119.070 0.036 0.000 2.456 140 H HA 0.051 4.607 4.556 0.000 0.000 0.296 140 H C 0.991 176.348 175.328 0.048 0.000 1.079 140 H CA 0.910 56.980 56.048 0.036 0.000 1.322 140 H CB 0.090 29.869 29.762 0.028 0.000 1.388 140 H HN 0.587 nan 8.280 nan 0.000 0.538 141 R N -0.675 119.922 120.500 0.161 0.000 3.039 141 R HA 0.497 4.837 4.340 0.000 0.000 0.264 141 R C -1.473 174.899 176.300 0.119 0.000 1.708 141 R CA -0.476 55.706 56.100 0.136 0.000 1.134 141 R CB 0.452 30.830 30.300 0.131 0.000 1.386 141 R HN 0.007 nan 8.270 nan 0.000 0.477 142 V N -1.179 118.811 119.914 0.127 0.000 3.206 142 V HA 0.616 4.736 4.120 0.000 0.000 0.305 142 V C -2.095 174.100 176.094 0.169 0.000 1.257 142 V CA -1.914 60.463 62.300 0.129 0.000 1.057 142 V CB 1.623 33.494 31.823 0.080 0.000 1.075 142 V HN 0.304 nan 8.190 nan 0.000 0.443 143 P HA 0.138 nan 4.420 nan 0.000 0.210 143 P C 0.736 178.094 177.300 0.096 0.000 1.185 143 P CA 2.381 65.622 63.100 0.235 0.000 0.924 143 P CB -0.415 31.406 31.700 0.202 0.000 0.786 144 G N -0.328 108.510 108.800 0.063 0.000 3.450 144 G HA2 0.043 4.003 3.960 0.000 0.000 0.668 144 G HA3 0.043 4.003 3.960 0.000 0.000 0.668 144 G C -0.114 174.784 174.900 -0.004 0.000 0.941 144 G CA -0.169 44.943 45.100 0.020 0.000 0.766 144 G HN 0.550 nan 8.290 nan 0.000 0.451 145 S N 0.200 115.903 115.700 0.005 0.000 3.394 145 S HA -0.199 4.271 4.470 0.000 0.000 0.490 145 S C 1.414 176.017 174.600 0.004 0.000 0.702 145 S CA 1.374 59.574 58.200 -0.000 0.000 1.358 145 S CB -1.153 62.037 63.200 -0.016 0.000 1.128 145 S HN 2.110 nan 8.310 nan 0.000 0.775 146 I N 2.451 123.035 120.570 0.024 0.000 3.854 146 I HA 0.511 4.681 4.170 0.000 0.000 0.312 146 I C 1.226 177.373 176.117 0.051 0.000 1.273 146 I CA 0.267 61.590 61.300 0.038 0.000 1.298 146 I CB 0.039 38.068 38.000 0.049 0.000 1.071 146 I HN 0.574 nan 8.210 nan 0.000 0.428 147 G N 0.778 109.605 108.800 0.045 0.000 3.259 147 G HA2 0.513 4.473 3.960 0.000 0.000 0.178 147 G HA3 0.513 4.473 3.960 0.000 0.000 0.178 147 G C -0.056 174.881 174.900 0.063 0.000 1.129 147 G CA 0.127 45.269 45.100 0.070 0.000 0.816 147 G HN 0.252 nan 8.290 nan 0.000 0.634 148 Q N -1.874 117.961 119.800 0.059 0.000 1.898 148 Q HA 0.321 4.661 4.340 0.000 0.000 0.153 148 Q C 0.114 176.129 176.000 0.025 0.000 0.491 148 Q CA -0.308 55.524 55.803 0.047 0.000 0.755 148 Q CB 0.952 29.736 28.738 0.077 0.000 0.957 148 Q HN 0.431 nan 8.270 nan 0.000 0.334 149 N N -0.806 117.907 118.700 0.021 0.000 3.632 149 N HA 0.007 4.747 4.740 0.000 0.000 0.361 149 N C 0.186 175.694 175.510 -0.004 0.000 1.476 149 N CA 0.050 53.104 53.050 0.007 0.000 0.783 149 N CB 0.558 39.050 38.487 0.008 0.000 2.639 149 N HN 0.173 nan 8.380 nan 0.000 0.512 150 Q N 0.452 120.249 119.800 -0.004 0.000 1.942 150 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 150 Q C 1.221 177.215 176.000 -0.011 0.000 0.987 150 Q CA 2.807 58.604 55.803 -0.011 0.000 0.844 150 Q CB -0.608 28.126 28.738 -0.007 0.000 0.911 150 Q HN 0.649 nan 8.270 nan 0.000 0.423 151 T N 1.206 115.760 114.554 0.000 0.000 2.680 151 T HA -0.162 4.188 4.350 0.000 0.000 0.268 151 T C -0.995 173.710 174.700 0.008 0.000 1.033 151 T CA 1.842 63.946 62.100 0.006 0.000 1.152 151 T CB -1.006 67.872 68.868 0.016 0.000 0.859 151 T HN 0.380 nan 8.240 nan 0.000 0.452 152 P HA 0.045 nan 4.420 nan 0.000 0.216 152 P C 1.258 178.503 177.300 -0.092 0.000 1.150 152 P CA 1.628 64.741 63.100 0.022 0.000 0.837 152 P CB -0.319 31.414 31.700 0.056 0.000 0.786 153 G N -0.958 107.792 108.800 -0.084 0.000 5.064 153 G HA2 -0.238 3.722 3.960 0.000 0.000 0.277 153 G HA3 -0.238 3.722 3.960 0.000 0.000 0.277 153 G C 0.426 175.243 174.900 -0.138 0.000 1.580 153 G CA 0.669 45.701 45.100 -0.113 0.000 1.109 153 G HN 0.585 nan 8.290 nan 0.000 0.695 154 K N -0.277 119.983 120.400 -0.233 0.000 1.728 154 K HA 0.770 5.090 4.320 0.000 0.000 0.279 154 K C -0.604 175.837 176.600 -0.265 0.000 0.920 154 K CA 0.093 56.256 56.287 -0.207 0.000 0.809 154 K CB 0.476 32.864 32.500 -0.186 0.000 2.860 154 K HN 0.964 nan 8.250 nan 0.000 1.027 155 V N 2.260 122.042 119.914 -0.220 0.000 2.376 155 V HA 0.347 4.467 4.120 0.000 0.000 0.287 155 V C -0.488 175.526 176.094 -0.133 0.000 1.015 155 V CA -0.827 61.393 62.300 -0.133 0.000 0.834 155 V CB 0.255 32.063 31.823 -0.025 0.000 1.001 155 V HN 0.474 nan 8.190 nan 0.000 0.428 156 F N 2.659 122.598 119.950 -0.018 0.000 2.650 156 F HA 0.081 4.608 4.527 0.000 0.000 0.355 156 F C 1.308 177.095 175.800 -0.022 0.000 1.163 156 F CA 0.367 58.355 58.000 -0.020 0.000 1.374 156 F CB 0.326 39.311 39.000 -0.026 0.000 1.065 156 F HN 0.359 nan 8.300 nan 0.000 0.616 157 K N 0.800 121.296 120.400 0.160 0.000 2.149 157 K HA 0.305 4.625 4.320 0.000 0.000 0.245 157 K C 1.169 177.809 176.600 0.066 0.000 1.024 157 K CA 0.505 56.842 56.287 0.084 0.000 0.899 157 K CB 0.209 32.745 32.500 0.062 0.000 1.038 157 K HN 0.878 nan 8.250 nan 0.000 0.496 158 G N 0.756 109.576 108.800 0.034 0.000 2.220 158 G HA2 -0.280 3.680 3.960 0.000 0.000 0.269 158 G HA3 -0.280 3.680 3.960 0.000 0.000 0.269 158 G C 0.237 175.089 174.900 -0.080 0.000 0.977 158 G CA 0.167 45.263 45.100 -0.006 0.000 0.634 158 G HN 0.463 nan 8.290 nan 0.000 0.539 159 K N 2.146 122.525 120.400 -0.035 0.000 2.258 159 K HA -0.009 4.311 4.320 0.000 0.000 0.266 159 K C 0.850 177.352 176.600 -0.163 0.000 1.204 159 K CA 0.527 56.776 56.287 -0.063 0.000 1.206 159 K CB -0.274 32.240 32.500 0.023 0.000 0.854 159 K HN 0.598 nan 8.250 nan 0.000 0.453 160 K N 5.163 125.297 120.400 -0.444 0.000 2.405 160 K HA -0.109 4.211 4.320 0.000 0.000 0.273 160 K C 0.596 176.937 176.600 -0.432 0.000 1.116 160 K CA 0.689 56.359 56.287 -1.028 0.000 1.155 160 K CB -0.311 31.044 32.500 -1.908 0.000 0.858 160 K HN 0.519 nan 8.250 nan 0.000 0.477 161 M N 0.020 119.621 119.600 0.002 0.000 2.400 161 M HA 0.412 4.892 4.480 0.000 0.000 0.192 161 M C -0.643 175.798 176.300 0.234 0.000 0.977 161 M CA -0.514 54.874 55.300 0.147 0.000 0.965 161 M CB 1.324 33.987 32.600 0.105 0.000 2.816 161 M HN 0.695 nan 8.290 nan 0.000 0.413 162 A N 1.614 124.582 122.820 0.245 0.000 6.343 162 A HA 0.261 4.581 4.320 0.000 0.000 0.266 162 A C 0.585 178.210 177.584 0.068 0.000 2.062 162 A CA 1.028 53.126 52.037 0.101 0.000 0.719 162 A CB -2.085 16.961 19.000 0.077 0.000 1.093 162 A HN 3.076 nan 8.150 nan 0.000 0.380 163 G N -2.359 106.430 108.800 -0.018 0.000 3.055 163 G HA2 0.513 4.473 3.960 0.000 0.000 0.685 163 G HA3 0.513 4.473 3.960 0.000 0.000 0.685 163 G C -0.434 174.380 174.900 -0.143 0.000 1.212 163 G CA 0.748 45.822 45.100 -0.045 0.000 0.822 163 G HN 2.508 nan 8.290 nan 0.000 0.610 164 Q N 1.280 121.005 119.800 -0.126 0.000 3.836 164 Q HA 0.092 4.432 4.340 0.000 0.000 0.390 164 Q C 0.655 176.511 176.000 -0.239 0.000 1.040 164 Q CA 1.380 57.080 55.803 -0.171 0.000 1.322 164 Q CB -0.058 28.614 28.738 -0.109 0.000 1.002 164 Q HN 0.884 nan 8.270 nan 0.000 0.457 165 M N 4.253 123.641 119.600 -0.354 0.000 2.342 165 M HA 0.555 5.035 4.480 0.000 0.000 0.332 165 M C 0.514 176.634 176.300 -0.302 0.000 1.166 165 M CA 0.921 55.991 55.300 -0.383 0.000 1.086 165 M CB 0.770 33.065 32.600 -0.508 0.000 1.541 165 M HN 0.892 nan 8.290 nan 0.000 0.462 166 G N 3.186 111.844 108.800 -0.237 0.000 2.750 166 G HA2 -0.309 3.651 3.960 0.000 0.000 0.228 166 G HA3 -0.309 3.651 3.960 0.000 0.000 0.228 166 G C -0.352 174.474 174.900 -0.124 0.000 1.367 166 G CA 0.041 45.043 45.100 -0.164 0.000 0.871 166 G HN 1.383 nan 8.290 nan 0.000 0.560 167 N N -0.276 118.373 118.700 -0.086 0.000 2.681 167 N HA -0.109 4.631 4.740 0.000 0.000 0.259 167 N C -0.213 175.265 175.510 -0.055 0.000 1.066 167 N CA 2.561 55.575 53.050 -0.060 0.000 0.717 167 N CB -0.993 37.458 38.487 -0.059 0.000 0.885 167 N HN 1.339 nan 8.380 nan 0.000 0.547 168 E N -1.124 119.046 120.200 -0.050 0.000 2.380 168 E HA 0.364 4.714 4.350 0.000 0.000 0.281 168 E C 0.371 176.951 176.600 -0.032 0.000 0.999 168 E CA -1.078 55.297 56.400 -0.041 0.000 0.800 168 E CB 0.961 30.628 29.700 -0.054 0.000 1.228 168 E HN 0.010 nan 8.360 nan 0.000 0.436 169 R N 0.506 120.993 120.500 -0.021 0.000 2.496 169 R HA -0.242 4.098 4.340 0.000 0.000 0.197 169 R C 0.587 176.875 176.300 -0.020 0.000 0.997 169 R CA 2.755 58.846 56.100 -0.015 0.000 0.715 169 R CB -1.635 28.658 30.300 -0.012 0.000 0.845 169 R HN 1.135 nan 8.270 nan 0.000 0.387 170 V N -1.865 118.036 119.914 -0.021 0.000 3.745 170 V HA -0.250 3.870 4.120 0.000 0.000 0.517 170 V C 0.281 176.363 176.094 -0.020 0.000 0.682 170 V CA 1.306 63.592 62.300 -0.023 0.000 2.056 170 V CB -1.234 30.569 31.823 -0.032 0.000 2.462 170 V HN 0.761 nan 8.190 nan 0.000 0.513 171 T N 2.903 117.447 114.554 -0.017 0.000 3.440 171 T HA 0.746 5.096 4.350 0.000 0.000 0.308 171 T C 0.777 175.466 174.700 -0.019 0.000 1.249 171 T CA 0.806 62.896 62.100 -0.016 0.000 0.903 171 T CB 1.377 70.238 68.868 -0.012 0.000 2.240 171 T HN 1.441 nan 8.240 nan 0.000 0.546 172 V N -0.924 118.978 119.914 -0.020 0.000 3.163 172 V HA 0.315 4.435 4.120 0.000 0.000 0.217 172 V C -0.438 175.642 176.094 -0.024 0.000 1.540 172 V CA -0.034 62.252 62.300 -0.023 0.000 1.205 172 V CB -0.244 31.562 31.823 -0.028 0.000 1.110 172 V HN 0.978 nan 8.190 nan 0.000 0.482 173 Q N 0.059 119.843 119.800 -0.026 0.000 2.696 173 Q HA -0.189 4.151 4.340 0.000 0.000 0.031 173 Q C 0.484 176.463 176.000 -0.036 0.000 1.551 173 Q CA 0.561 56.347 55.803 -0.027 0.000 0.218 173 Q CB -0.975 27.752 28.738 -0.019 0.000 3.220 173 Q HN 0.706 nan 8.270 nan 0.000 0.312 174 S N -0.208 115.469 115.700 -0.040 0.000 4.112 174 S HA -0.282 4.188 4.470 0.000 0.000 0.602 174 S C -0.087 174.478 174.600 -0.058 0.000 1.939 174 S CA 1.409 59.582 58.200 -0.045 0.000 4.230 174 S CB -0.805 62.375 63.200 -0.034 0.000 0.245 174 S HN 1.498 nan 8.310 nan 0.000 0.530 175 L N 0.756 121.948 121.223 -0.051 0.000 2.827 175 L HA -0.115 4.225 4.340 0.000 0.000 0.637 175 L C -0.554 176.277 176.870 -0.064 0.000 1.007 175 L CA 0.412 55.219 54.840 -0.056 0.000 1.336 175 L CB -0.762 41.261 42.059 -0.061 0.000 1.826 175 L HN 0.703 nan 8.230 nan 0.000 0.871 176 D N 2.158 122.527 120.400 -0.053 0.000 2.472 176 D HA 0.269 4.909 4.640 0.000 0.000 0.237 176 D C 0.459 176.724 176.300 -0.058 0.000 1.141 176 D CA 0.309 54.278 54.000 -0.052 0.000 0.875 176 D CB 1.228 42.004 40.800 -0.040 0.000 1.192 176 D HN 0.351 nan 8.370 nan 0.000 0.450 177 V N 0.655 120.531 119.914 -0.062 0.000 2.644 177 V HA 0.301 4.421 4.120 0.000 0.000 0.295 177 V C 0.649 176.721 176.094 -0.036 0.000 1.053 177 V CA -0.512 61.752 62.300 -0.061 0.000 0.987 177 V CB 1.593 33.370 31.823 -0.075 0.000 1.006 177 V HN 0.359 nan 8.190 nan 0.000 0.472 178 V N 3.541 123.439 119.914 -0.027 0.000 2.868 178 V HA 0.411 4.531 4.120 0.000 0.000 0.227 178 V C 0.955 177.048 176.094 -0.003 0.000 1.136 178 V CA 0.356 62.647 62.300 -0.015 0.000 1.206 178 V CB -0.248 31.567 31.823 -0.014 0.000 0.997 178 V HN 0.927 nan 8.190 nan 0.000 0.505 179 R N -0.390 120.112 120.500 0.003 0.000 2.686 179 R HA 0.552 4.892 4.340 0.000 0.000 0.283 179 R C -0.567 175.748 176.300 0.025 0.000 0.978 179 R CA -0.341 55.767 56.100 0.014 0.000 0.897 179 R CB 2.421 32.730 30.300 0.015 0.000 1.192 179 R HN 0.121 nan 8.270 nan 0.000 0.457 180 V N -0.299 119.636 119.914 0.035 0.000 3.578 180 V HA -0.027 4.093 4.120 0.000 0.000 0.290 180 V C 0.334 176.451 176.094 0.038 0.000 1.376 180 V CA -0.082 62.252 62.300 0.056 0.000 1.083 180 V CB -0.425 31.446 31.823 0.080 0.000 0.911 180 V HN 0.775 nan 8.190 nan 0.000 0.433 181 D N 2.091 122.506 120.400 0.026 0.000 2.854 181 D HA 0.062 4.702 4.640 0.000 0.000 0.243 181 D C 0.875 177.184 176.300 0.016 0.000 1.243 181 D CA 0.927 54.938 54.000 0.018 0.000 0.883 181 D CB 0.643 41.453 40.800 0.016 0.000 1.145 181 D HN 0.396 nan 8.370 nan 0.000 0.555 182 A N 4.137 126.963 122.820 0.010 0.000 3.656 182 A HA 0.279 4.599 4.320 0.000 0.000 0.151 182 A C 1.005 178.591 177.584 0.004 0.000 1.657 182 A CA 0.595 52.635 52.037 0.005 0.000 1.148 182 A CB -0.450 18.548 19.000 -0.003 0.000 1.569 182 A HN 0.652 nan 8.150 nan 0.000 0.709 183 E N -1.843 118.358 120.200 0.001 0.000 3.146 183 E HA -0.252 4.098 4.350 0.000 0.000 0.277 183 E C 0.499 177.101 176.600 0.003 0.000 1.003 183 E CA 1.516 57.917 56.400 0.002 0.000 0.861 183 E CB -1.094 28.608 29.700 0.004 0.000 1.436 183 E HN 0.724 nan 8.360 nan 0.000 0.455 184 R N -2.025 118.477 120.500 0.003 0.000 2.452 184 R HA 0.064 4.404 4.340 0.000 0.000 0.087 184 R C -0.478 175.825 176.300 0.004 0.000 0.511 184 R CA 0.004 56.106 56.100 0.004 0.000 0.736 184 R CB -0.816 29.488 30.300 0.006 0.000 1.019 184 R HN 0.030 nan 8.270 nan 0.000 0.551 185 N N 0.892 119.593 118.700 0.002 0.000 2.716 185 N HA -0.210 4.530 4.740 0.000 0.000 0.250 185 N C -0.785 174.729 175.510 0.007 0.000 1.033 185 N CA 1.032 54.082 53.050 -0.000 0.000 0.727 185 N CB -0.856 37.629 38.487 -0.004 0.000 0.950 185 N HN 0.342 nan 8.380 nan 0.000 0.541 186 L N 0.238 121.469 121.223 0.013 0.000 2.334 186 L HA 0.716 5.056 4.340 0.000 0.000 0.275 186 L C -0.241 176.646 176.870 0.029 0.000 1.036 186 L CA -0.820 54.031 54.840 0.017 0.000 0.807 186 L CB 1.561 43.629 42.059 0.014 0.000 1.231 186 L HN 0.263 nan 8.230 nan 0.000 0.438 187 L N 4.296 125.537 121.223 0.031 0.000 2.482 187 L HA 0.628 4.968 4.340 0.000 0.000 0.263 187 L C -1.957 174.923 176.870 0.017 0.000 0.957 187 L CA -0.307 54.557 54.840 0.040 0.000 0.836 187 L CB 1.901 44.006 42.059 0.078 0.000 1.324 187 L HN 0.402 nan 8.230 nan 0.000 0.406 188 L N 5.718 126.945 121.223 0.007 0.000 2.341 188 L HA 0.791 5.131 4.340 0.000 0.000 0.278 188 L C 0.074 176.930 176.870 -0.023 0.000 1.005 188 L CA -0.980 53.856 54.840 -0.007 0.000 0.818 188 L CB 1.776 43.833 42.059 -0.004 0.000 1.259 188 L HN 0.633 nan 8.230 nan 0.000 0.418 189 V N -0.100 119.795 119.914 -0.032 0.000 3.420 189 V HA 0.502 4.622 4.120 0.000 0.000 0.295 189 V C 0.633 176.702 176.094 -0.042 0.000 1.201 189 V CA -0.844 61.428 62.300 -0.046 0.000 0.995 189 V CB 1.346 33.136 31.823 -0.054 0.000 1.244 189 V HN 0.613 nan 8.190 nan 0.000 0.466 190 K N 0.703 121.076 120.400 -0.046 0.000 2.551 190 K HA 0.321 4.641 4.320 0.000 0.000 0.204 190 K C 0.641 177.215 176.600 -0.042 0.000 1.033 190 K CA 0.792 57.052 56.287 -0.044 0.000 1.187 190 K CB -0.604 31.870 32.500 -0.043 0.000 0.900 190 K HN 1.379 nan 8.250 nan 0.000 0.499 191 G N 0.463 109.240 108.800 -0.040 0.000 2.880 191 G HA2 -0.096 3.864 3.960 0.000 0.000 0.617 191 G HA3 -0.096 3.864 3.960 0.000 0.000 0.617 191 G C -0.106 174.773 174.900 -0.034 0.000 1.493 191 G CA 0.041 45.120 45.100 -0.036 0.000 0.916 191 G HN 0.868 nan 8.290 nan 0.000 0.553 192 A N -2.567 120.235 122.820 -0.030 0.000 2.839 192 A HA 0.344 4.664 4.320 0.000 0.000 0.290 192 A C 1.144 178.712 177.584 -0.027 0.000 1.436 192 A CA 1.522 53.543 52.037 -0.027 0.000 0.731 192 A CB -2.257 16.727 19.000 -0.027 0.000 1.068 192 A HN 2.641 nan 8.150 nan 0.000 0.457 193 V N -1.944 117.955 119.914 -0.026 0.000 2.881 193 V HA 0.939 5.059 4.120 0.000 0.000 0.316 193 V C -0.628 175.452 176.094 -0.023 0.000 1.070 193 V CA -1.365 60.919 62.300 -0.026 0.000 0.976 193 V CB 1.243 33.049 31.823 -0.028 0.000 1.038 193 V HN 0.486 nan 8.190 nan 0.000 0.446 194 P HA 0.214 nan 4.420 nan 0.000 0.317 194 P C 0.760 178.049 177.300 -0.019 0.000 1.427 194 P CA 1.328 64.415 63.100 -0.023 0.000 0.820 194 P CB -0.506 31.179 31.700 -0.024 0.000 1.894 195 G N -0.848 107.942 108.800 -0.017 0.000 2.740 195 G HA2 0.128 4.088 3.960 0.000 0.000 0.250 195 G HA3 0.128 4.088 3.960 0.000 0.000 0.250 195 G C -0.268 174.626 174.900 -0.010 0.000 1.358 195 G CA 0.118 45.211 45.100 -0.012 0.000 0.897 195 G HN 0.929 nan 8.290 nan 0.000 0.567 196 A N -1.289 121.528 122.820 -0.005 0.000 3.399 196 A HA 0.752 5.072 4.320 0.000 0.000 0.262 196 A C 0.551 178.136 177.584 0.001 0.000 1.145 196 A CA 1.064 53.099 52.037 -0.002 0.000 0.916 196 A CB -0.238 18.762 19.000 -0.000 0.000 1.360 196 A HN 2.517 nan 8.150 nan 0.000 0.628 197 T N -0.066 114.487 114.554 -0.001 0.000 2.964 197 T HA 0.085 4.436 4.350 0.000 0.000 0.458 197 T C 1.522 176.225 174.700 0.005 0.000 0.776 197 T CA 1.979 64.080 62.100 0.002 0.000 2.376 197 T CB -1.458 67.412 68.868 0.003 0.000 1.655 197 T HN 2.516 nan 8.240 nan 0.000 0.574 198 G N 0.584 109.386 108.800 0.004 0.000 2.905 198 G HA2 -0.049 3.911 3.960 0.000 0.000 0.196 198 G HA3 -0.049 3.911 3.960 0.000 0.000 0.196 198 G C 0.282 175.189 174.900 0.011 0.000 1.044 198 G CA -0.084 45.022 45.100 0.010 0.000 0.778 198 G HN 1.034 nan 8.290 nan 0.000 0.474 199 S N 1.836 117.541 115.700 0.008 0.000 2.554 199 S HA 0.327 4.797 4.470 0.000 0.000 0.290 199 S C -0.313 174.285 174.600 -0.003 0.000 1.309 199 S CA 0.288 58.494 58.200 0.010 0.000 1.047 199 S CB 0.718 63.920 63.200 0.003 0.000 0.828 199 S HN 0.372 nan 8.310 nan 0.000 0.509 200 D N 2.145 122.548 120.400 0.005 0.000 2.325 200 D HA 0.359 4.999 4.640 0.000 0.000 0.251 200 D C -0.159 176.089 176.300 -0.085 0.000 1.196 200 D CA 0.063 54.032 54.000 -0.050 0.000 0.866 200 D CB 0.262 41.063 40.800 0.002 0.000 1.101 200 D HN 0.277 nan 8.370 nan 0.000 0.476 201 L N 1.794 122.948 121.223 -0.115 0.000 2.334 201 L HA 0.561 4.901 4.340 0.000 0.000 0.272 201 L C -0.097 176.700 176.870 -0.122 0.000 1.020 201 L CA -1.107 53.680 54.840 -0.089 0.000 0.812 201 L CB 1.259 43.287 42.059 -0.052 0.000 1.264 201 L HN 0.129 nan 8.230 nan 0.000 0.439 202 I N 2.454 122.986 120.570 -0.063 0.000 2.557 202 I HA 0.179 4.349 4.170 0.000 0.000 0.277 202 I C -0.095 176.073 176.117 0.086 0.000 1.106 202 I CA -0.112 61.192 61.300 0.006 0.000 1.180 202 I CB 1.429 39.422 38.000 -0.012 0.000 1.392 202 I HN 0.264 nan 8.210 nan 0.000 0.506 203 V N 7.041 127.016 119.914 0.101 0.000 2.470 203 V HA 0.492 4.612 4.120 0.000 0.000 0.276 203 V C -0.045 176.165 176.094 0.194 0.000 1.040 203 V CA 0.244 62.595 62.300 0.086 0.000 1.008 203 V CB 0.397 32.258 31.823 0.063 0.000 0.990 203 V HN 0.793 nan 8.190 nan 0.000 0.477 204 K N 6.967 127.406 120.400 0.066 0.000 2.536 204 K HA 0.709 5.029 4.320 0.000 0.000 0.269 204 K C -3.105 173.444 176.600 -0.084 0.000 0.965 204 K CA -2.061 54.304 56.287 0.130 0.000 0.860 204 K CB 2.002 34.652 32.500 0.250 0.000 1.423 204 K HN 0.312 nan 8.250 nan 0.000 0.438 205 P HA -0.053 nan 4.420 nan 0.000 0.264 205 P C -0.349 176.929 177.300 -0.037 0.000 1.193 205 P CA 0.129 63.178 63.100 -0.085 0.000 0.763 205 P CB 0.699 32.410 31.700 0.018 0.000 0.810 206 A N 3.917 126.700 122.820 -0.062 0.000 2.565 206 A HA 0.091 4.411 4.320 0.000 0.000 0.237 206 A C 1.458 179.035 177.584 -0.011 0.000 1.053 206 A CA -0.039 51.977 52.037 -0.035 0.000 0.755 206 A CB -0.300 18.673 19.000 -0.044 0.000 0.980 206 A HN 0.517 nan 8.150 nan 0.000 0.506 207 V N -0.401 119.513 119.914 -0.000 0.000 3.636 207 V HA 0.171 4.291 4.120 0.000 0.000 0.279 207 V C 0.540 176.636 176.094 0.002 0.000 1.263 207 V CA 0.883 63.188 62.300 0.008 0.000 1.182 207 V CB -1.910 29.922 31.823 0.014 0.000 0.955 207 V HN 0.775 nan 8.190 nan 0.000 0.443 208 K N 0.065 120.462 120.400 -0.005 0.000 1.956 208 K HA 0.895 5.215 4.320 0.000 0.000 0.245 208 K C -0.047 176.547 176.600 -0.010 0.000 1.015 208 K CA -0.234 56.050 56.287 -0.006 0.000 0.864 208 K CB 1.524 34.019 32.500 -0.008 0.000 1.570 208 K HN 0.206 nan 8.250 nan 0.000 0.577 209 A N 0.000 122.814 122.820 -0.010 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 209 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486