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 3iub_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAIPAFHPGE LNVYSAPGDV ADVSRALRLT GRRVMLVPTM GALHEGHLAL DATA SEQUENCE VRAAKRVPGS VVVVSIFVNP MQXXXXXXXX XXPRTPDDDL AQLRAEGVEI DATA SEQUENCE AFTPTTAAMY PDGLRTTVQP GPLAAELEGG PRPTHFAGVL TVVLKLLQIV DATA SEQUENCE RPDRVFFGEK DYQQLVLIRQ LVADFNLDVA VVGVPTVREA DGLAMSSRNR DATA SEQUENCE YLDPAQRAAA VALSAALTAA AHAATAGAQA ALDAARAVLD AAPGVAVDYL DATA SEQUENCE ELRDIGLGPM PLNGSGRLLV AARLGTTRLL DNIAIEIG 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 A N 2.035 124.846 122.820 -0.015 0.000 2.462 2 A HA 0.531 4.841 4.320 -0.016 0.000 0.243 2 A C 0.033 177.605 177.584 -0.020 0.000 1.076 2 A CA -0.209 51.821 52.037 -0.013 0.000 0.773 2 A CB -0.517 18.481 19.000 -0.003 0.000 1.010 2 A HN 0.498 nan 8.150 nan 0.000 0.493 3 I N 3.010 123.565 120.570 -0.025 0.000 2.588 3 I HA 0.125 4.285 4.170 -0.016 0.000 0.283 3 I C -1.640 174.468 176.117 -0.015 0.000 1.119 3 I CA -1.298 59.978 61.300 -0.040 0.000 1.419 3 I CB 0.433 38.404 38.000 -0.050 0.000 1.394 3 I HN 0.499 nan 8.210 nan 0.000 0.562 4 P HA 0.030 nan 4.420 nan 0.000 0.267 4 P C -0.605 176.751 177.300 0.094 0.000 1.201 4 P CA -0.315 62.814 63.100 0.047 0.000 0.775 4 P CB 0.413 32.136 31.700 0.038 0.000 0.854 5 A N 2.322 125.210 122.820 0.113 0.000 2.540 5 A HA 0.288 4.598 4.320 -0.016 0.000 0.239 5 A C -0.477 177.175 177.584 0.113 0.000 1.061 5 A CA 0.520 52.574 52.037 0.028 0.000 0.758 5 A CB -0.905 18.088 19.000 -0.012 0.000 0.991 5 A HN 0.510 nan 8.150 nan 0.000 0.502 6 F N 3.579 123.395 119.950 -0.222 0.000 2.573 6 F HA 0.446 4.964 4.527 -0.015 0.000 0.316 6 F C -0.729 174.878 175.800 -0.322 0.000 1.148 6 F CA -0.562 57.355 58.000 -0.139 0.000 0.940 6 F CB 1.585 40.590 39.000 0.009 0.000 1.214 6 F HN 0.641 nan 8.300 nan 0.000 0.448 7 H N 6.059 124.703 119.070 -0.711 0.000 2.638 7 H HA 0.317 4.864 4.556 -0.015 0.000 0.303 7 H C -2.579 172.243 175.328 -0.843 0.000 1.034 7 H CA -1.904 53.811 56.048 -0.554 0.000 1.225 7 H CB 1.210 30.790 29.762 -0.302 0.000 1.394 7 H HN 0.331 nan 8.280 nan 0.000 0.477 8 P HA 0.009 nan 4.420 nan 0.000 0.266 8 P C 1.119 178.338 177.300 -0.135 0.000 1.195 8 P CA 0.897 63.847 63.100 -0.250 0.000 0.768 8 P CB 0.638 32.364 31.700 0.044 0.000 0.838 9 G N 0.968 109.727 108.800 -0.068 0.000 2.184 9 G HA2 -0.238 3.712 3.960 -0.016 0.000 0.264 9 G HA3 -0.238 3.712 3.960 -0.016 0.000 0.264 9 G C -0.045 174.819 174.900 -0.059 0.000 0.975 9 G CA -0.027 45.051 45.100 -0.036 0.000 0.642 9 G HN 0.574 nan 8.290 nan 0.000 0.536 10 E N -1.101 119.034 120.200 -0.108 0.000 2.281 10 E HA 0.636 4.976 4.350 -0.016 0.000 0.262 10 E C -0.623 175.932 176.600 -0.074 0.000 0.933 10 E CA -1.265 55.078 56.400 -0.094 0.000 0.809 10 E CB 1.896 31.526 29.700 -0.116 0.000 1.242 10 E HN 0.148 nan 8.360 nan 0.000 0.418 11 L N 2.600 123.793 121.223 -0.050 0.000 2.325 11 L HA 0.183 4.513 4.340 -0.016 0.000 0.284 11 L C -0.851 175.987 176.870 -0.052 0.000 1.089 11 L CA 0.083 54.908 54.840 -0.024 0.000 0.836 11 L CB -0.165 41.883 42.059 -0.019 0.000 1.184 11 L HN 0.342 nan 8.230 nan 0.000 0.444 12 N N 4.833 123.513 118.700 -0.034 0.000 2.422 12 N HA 0.305 5.035 4.740 -0.016 0.000 0.266 12 N C -1.148 174.189 175.510 -0.288 0.000 1.007 12 N CA -0.435 52.522 53.050 -0.154 0.000 0.941 12 N CB 2.086 40.572 38.487 -0.002 0.000 1.115 12 N HN 0.326 nan 8.380 nan 0.000 0.492 13 V N 3.535 123.207 119.914 -0.404 0.000 2.398 13 V HA 0.389 4.499 4.120 -0.016 0.000 0.286 13 V C -0.967 174.870 176.094 -0.427 0.000 1.026 13 V CA -0.582 61.556 62.300 -0.270 0.000 0.868 13 V CB 0.216 31.974 31.823 -0.108 0.000 0.982 13 V HN 0.490 nan 8.190 nan 0.000 0.443 14 Y N 1.817 122.213 120.300 0.160 0.000 2.391 14 Y HA 0.419 4.961 4.550 -0.013 0.000 0.341 14 Y C 1.053 177.105 175.900 0.254 0.000 0.965 14 Y CA -0.627 57.581 58.100 0.180 0.000 1.067 14 Y CB 2.465 41.023 38.460 0.162 0.000 1.199 14 Y HN 0.516 nan 8.280 nan 0.000 0.450 15 S N 1.114 117.004 115.700 0.317 0.000 2.497 15 S HA 0.270 4.730 4.470 -0.016 0.000 0.218 15 S C 0.688 175.458 174.600 0.284 0.000 1.023 15 S CA 0.077 58.409 58.200 0.219 0.000 0.913 15 S CB 0.286 63.549 63.200 0.106 0.000 0.800 15 S HN 0.657 nan 8.310 nan 0.000 0.505 16 A N 2.589 125.584 122.820 0.291 0.000 2.309 16 A HA 0.543 4.853 4.320 -0.016 0.000 0.290 16 A C -1.733 175.975 177.584 0.207 0.000 1.206 16 A CA -1.524 50.638 52.037 0.209 0.000 0.850 16 A CB 0.367 19.439 19.000 0.119 0.000 1.118 16 A HN 0.048 nan 8.150 nan 0.000 0.523 17 P HA -0.164 nan 4.420 nan 0.000 0.216 17 P C 1.736 178.930 177.300 -0.176 0.000 1.150 17 P CA 2.009 65.091 63.100 -0.031 0.000 0.843 17 P CB 0.220 31.943 31.700 0.039 0.000 0.787 18 G N -0.421 108.325 108.800 -0.090 0.000 2.422 18 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.218 18 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.218 18 G C 1.243 176.047 174.900 -0.159 0.000 1.146 18 G CA 0.866 45.898 45.100 -0.113 0.000 0.769 18 G HN 0.178 nan 8.290 nan 0.000 0.547 19 D N -0.162 120.153 120.400 -0.142 0.000 2.097 19 D HA -0.083 4.547 4.640 -0.016 0.000 0.197 19 D C 2.577 178.590 176.300 -0.477 0.000 0.984 19 D CA 0.721 54.589 54.000 -0.221 0.000 0.826 19 D CB -0.544 40.215 40.800 -0.068 0.000 0.973 19 D HN 0.131 nan 8.370 nan 0.000 0.460 20 V N 0.605 120.213 119.914 -0.510 0.000 2.548 20 V HA -0.137 3.973 4.120 -0.016 0.000 0.249 20 V C 2.141 177.946 176.094 -0.482 0.000 1.055 20 V CA 1.818 63.740 62.300 -0.630 0.000 1.065 20 V CB -0.382 31.045 31.823 -0.659 0.000 0.681 20 V HN 0.173 nan 8.190 nan 0.000 0.462 21 A N -0.279 122.301 122.820 -0.400 0.000 1.883 21 A HA -0.241 4.069 4.320 -0.016 0.000 0.217 21 A C 1.958 179.392 177.584 -0.249 0.000 1.186 21 A CA 2.126 53.989 52.037 -0.290 0.000 0.624 21 A CB -0.690 18.173 19.000 -0.229 0.000 0.822 21 A HN 0.604 nan 8.150 nan 0.000 0.444 22 D N -0.420 119.831 120.400 -0.248 0.000 2.117 22 D HA -0.073 4.558 4.640 -0.016 0.000 0.198 22 D C 2.104 178.260 176.300 -0.240 0.000 0.982 22 D CA 1.367 55.243 54.000 -0.206 0.000 0.828 22 D CB -0.451 40.247 40.800 -0.171 0.000 0.967 22 D HN 0.216 nan 8.370 nan 0.000 0.464 23 V N 0.671 120.383 119.914 -0.336 0.000 2.358 23 V HA -0.205 3.905 4.120 -0.016 0.000 0.246 23 V C 2.597 178.476 176.094 -0.358 0.000 1.047 23 V CA 1.770 63.846 62.300 -0.373 0.000 1.035 23 V CB -0.555 30.954 31.823 -0.523 0.000 0.658 23 V HN 0.185 nan 8.190 nan 0.000 0.452 24 S N -0.376 115.127 115.700 -0.327 0.000 2.359 24 S HA -0.272 4.188 4.470 -0.016 0.000 0.224 24 S C 2.251 176.729 174.600 -0.204 0.000 1.035 24 S CA 2.003 60.049 58.200 -0.257 0.000 1.018 24 S CB -0.344 62.723 63.200 -0.222 0.000 0.876 24 S HN 0.534 nan 8.310 nan 0.000 0.448 25 R N 0.403 120.792 120.500 -0.186 0.000 2.073 25 R HA -0.065 4.265 4.340 -0.016 0.000 0.234 25 R C 2.427 178.646 176.300 -0.134 0.000 1.134 25 R CA 1.427 57.443 56.100 -0.141 0.000 0.952 25 R CB -0.731 29.493 30.300 -0.126 0.000 0.850 25 R HN 0.476 nan 8.270 nan 0.000 0.433 26 A N 1.112 123.839 122.820 -0.155 0.000 1.908 26 A HA -0.154 4.156 4.320 -0.016 0.000 0.218 26 A C 2.227 179.722 177.584 -0.149 0.000 1.181 26 A CA 1.285 53.238 52.037 -0.139 0.000 0.627 26 A CB -0.570 18.343 19.000 -0.144 0.000 0.818 26 A HN 0.348 nan 8.150 nan 0.000 0.445 27 L N -1.067 120.028 121.223 -0.214 0.000 2.046 27 L HA -0.196 4.134 4.340 -0.016 0.000 0.208 27 L C 2.754 179.547 176.870 -0.127 0.000 1.077 27 L CA 1.775 56.488 54.840 -0.211 0.000 0.747 27 L CB -0.409 41.460 42.059 -0.317 0.000 0.896 27 L HN 0.508 nan 8.230 nan 0.000 0.432 28 R N 0.842 121.272 120.500 -0.117 0.000 2.091 28 R HA -0.168 4.162 4.340 -0.016 0.000 0.238 28 R C 2.053 178.316 176.300 -0.062 0.000 1.136 28 R CA 1.650 57.702 56.100 -0.079 0.000 0.959 28 R CB -0.559 29.695 30.300 -0.077 0.000 0.856 28 R HN 0.283 nan 8.270 nan 0.000 0.437 29 L N 0.653 121.836 121.223 -0.067 0.000 2.465 29 L HA -0.016 4.314 4.340 -0.016 0.000 0.224 29 L C 1.771 178.616 176.870 -0.041 0.000 1.145 29 L CA 1.413 56.222 54.840 -0.051 0.000 0.834 29 L CB -0.391 41.637 42.059 -0.053 0.000 0.944 29 L HN 0.481 nan 8.230 nan 0.000 0.451 30 T N -4.396 110.130 114.554 -0.046 0.000 3.107 30 T HA 0.276 4.616 4.350 -0.016 0.000 0.249 30 T C 1.433 176.120 174.700 -0.020 0.000 1.096 30 T CA 0.495 62.578 62.100 -0.029 0.000 1.012 30 T CB 0.668 69.521 68.868 -0.025 0.000 0.977 30 T HN 0.438 nan 8.240 nan 0.000 0.527 31 G N 1.643 110.427 108.800 -0.026 0.000 2.232 31 G HA2 -0.218 3.732 3.960 -0.016 0.000 0.226 31 G HA3 -0.218 3.732 3.960 -0.016 0.000 0.226 31 G C 0.321 175.212 174.900 -0.015 0.000 0.996 31 G CA -0.431 44.659 45.100 -0.017 0.000 0.626 31 G HN 0.596 nan 8.290 nan 0.000 0.509 32 R N 0.699 121.186 120.500 -0.022 0.000 2.756 32 R HA 0.297 4.627 4.340 -0.016 0.000 0.264 32 R C 0.418 176.707 176.300 -0.018 0.000 1.026 32 R CA 0.124 56.214 56.100 -0.016 0.000 1.121 32 R CB 0.155 30.436 30.300 -0.030 0.000 0.999 32 R HN 0.407 nan 8.270 nan 0.000 0.449 33 R N 1.253 121.752 120.500 -0.001 0.000 2.215 33 R HA 0.243 4.573 4.340 -0.016 0.000 0.337 33 R C -0.523 175.786 176.300 0.016 0.000 1.010 33 R CA -0.611 55.494 56.100 0.009 0.000 0.871 33 R CB 1.242 31.558 30.300 0.026 0.000 1.134 33 R HN 0.237 nan 8.270 nan 0.000 0.477 34 V N 5.545 125.459 119.914 0.001 0.000 2.470 34 V HA 0.127 4.237 4.120 -0.016 0.000 0.276 34 V C 0.536 176.660 176.094 0.049 0.000 1.040 34 V CA 0.264 62.565 62.300 0.000 0.000 1.008 34 V CB 0.815 32.616 31.823 -0.038 0.000 0.990 34 V HN 0.605 nan 8.190 nan 0.000 0.477 35 M N 6.171 125.817 119.600 0.076 0.000 2.336 35 M HA 0.524 4.995 4.480 -0.016 0.000 0.342 35 M C -0.820 175.557 176.300 0.128 0.000 1.128 35 M CA -0.811 54.590 55.300 0.169 0.000 1.016 35 M CB 1.575 34.272 32.600 0.162 0.000 1.665 35 M HN 0.487 nan 8.290 nan 0.000 0.445 36 L N 3.815 125.144 121.223 0.176 0.000 2.341 36 L HA 0.660 4.990 4.340 -0.016 0.000 0.278 36 L C -1.240 175.695 176.870 0.108 0.000 1.005 36 L CA -0.445 54.456 54.840 0.102 0.000 0.818 36 L CB 1.692 43.785 42.059 0.057 0.000 1.259 36 L HN 0.469 nan 8.230 nan 0.000 0.418 37 V N 6.886 126.824 119.914 0.041 0.000 2.305 37 V HA 0.447 4.557 4.120 -0.016 0.000 0.275 37 V C -2.265 173.820 176.094 -0.015 0.000 1.020 37 V CA -1.336 60.956 62.300 -0.013 0.000 0.811 37 V CB 1.159 32.969 31.823 -0.021 0.000 1.031 37 V HN 0.706 nan 8.190 nan 0.000 0.439 38 P HA 0.432 nan 4.420 nan 0.000 0.281 38 P C -0.193 177.163 177.300 0.092 0.000 1.252 38 P CA 0.100 63.229 63.100 0.048 0.000 0.778 38 P CB 1.102 32.866 31.700 0.106 0.000 0.895 39 T N -0.771 113.830 114.554 0.078 0.000 2.841 39 T HA 0.549 4.890 4.350 -0.016 0.000 0.296 39 T C 0.270 174.986 174.700 0.027 0.000 1.166 39 T CA -0.865 61.250 62.100 0.025 0.000 1.007 39 T CB 1.068 69.791 68.868 -0.242 0.000 1.253 39 T HN 0.161 nan 8.240 nan 0.000 0.511 40 M N 1.654 121.257 119.600 0.005 0.000 2.655 40 M HA 0.383 4.853 4.480 -0.016 0.000 0.311 40 M C 1.205 177.464 176.300 -0.068 0.000 1.229 40 M CA -0.074 55.223 55.300 -0.006 0.000 0.972 40 M CB -0.281 32.341 32.600 0.036 0.000 1.366 40 M HN 1.234 nan 8.290 nan 0.000 0.500 41 G N 1.482 110.189 108.800 -0.155 0.000 2.645 41 G HA2 -0.116 3.835 3.960 -0.016 0.000 0.246 41 G HA3 -0.116 3.835 3.960 -0.016 0.000 0.246 41 G C 0.196 175.004 174.900 -0.153 0.000 1.322 41 G CA -0.071 44.931 45.100 -0.163 0.000 0.898 41 G HN 1.191 nan 8.290 nan 0.000 0.573 42 A N -2.020 120.757 122.820 -0.072 0.000 2.362 42 A HA -0.025 4.285 4.320 -0.016 0.000 0.290 42 A C 0.736 178.315 177.584 -0.008 0.000 1.441 42 A CA 1.683 53.720 52.037 0.001 0.000 0.743 42 A CB -1.835 17.207 19.000 0.070 0.000 1.125 42 A HN 1.799 nan 8.150 nan 0.000 0.378 43 L N 1.617 122.792 121.223 -0.080 0.000 2.426 43 L HA 0.578 4.908 4.340 -0.016 0.000 0.271 43 L C 0.910 177.859 176.870 0.132 0.000 1.169 43 L CA 0.060 54.838 54.840 -0.102 0.000 0.836 43 L CB 0.493 42.477 42.059 -0.125 0.000 1.112 43 L HN 0.899 nan 8.230 nan 0.000 0.465 44 H N -0.865 118.459 119.070 0.424 0.000 2.960 44 H HA 0.355 4.902 4.556 -0.016 0.000 0.303 44 H C 0.124 175.533 175.328 0.135 0.000 1.412 44 H CA -0.939 55.227 56.048 0.196 0.000 1.227 44 H CB 0.473 30.308 29.762 0.123 0.000 1.912 44 H HN 0.307 nan 8.280 nan 0.000 0.583 45 E N 0.333 120.736 120.200 0.339 0.000 2.204 45 E HA -0.099 4.241 4.350 -0.016 0.000 0.195 45 E C 2.059 178.779 176.600 0.200 0.000 0.990 45 E CA 1.284 57.801 56.400 0.195 0.000 0.821 45 E CB -0.670 29.094 29.700 0.107 0.000 0.750 45 E HN 0.849 nan 8.360 nan 0.000 0.477 46 G N 0.581 109.593 108.800 0.353 0.000 2.433 46 G HA2 -0.282 3.668 3.960 -0.016 0.000 0.216 46 G HA3 -0.282 3.668 3.960 -0.016 0.000 0.216 46 G C 1.253 176.178 174.900 0.042 0.000 1.186 46 G CA 1.193 46.398 45.100 0.175 0.000 0.779 46 G HN 0.380 nan 8.290 nan 0.000 0.543 47 H N 0.253 119.353 119.070 0.049 0.000 2.353 47 H HA 0.052 4.599 4.556 -0.016 0.000 0.300 47 H C 2.617 177.938 175.328 -0.012 0.000 1.090 47 H CA 1.160 57.181 56.048 -0.045 0.000 1.327 47 H CB -0.151 29.512 29.762 -0.166 0.000 1.383 47 H HN 0.246 nan 8.280 nan 0.000 0.508 48 L N 0.079 121.379 121.223 0.129 0.000 2.083 48 L HA -0.146 4.184 4.340 -0.016 0.000 0.209 48 L C 2.784 179.676 176.870 0.037 0.000 1.083 48 L CA 0.717 55.597 54.840 0.068 0.000 0.752 48 L CB -0.541 41.558 42.059 0.066 0.000 0.899 48 L HN 0.362 nan 8.230 nan 0.000 0.433 49 A N 0.507 123.358 122.820 0.052 0.000 1.933 49 A HA -0.161 4.149 4.320 -0.016 0.000 0.218 49 A C 2.277 179.870 177.584 0.015 0.000 1.175 49 A CA 1.402 53.461 52.037 0.037 0.000 0.628 49 A CB -0.636 18.399 19.000 0.058 0.000 0.814 49 A HN 0.361 nan 8.150 nan 0.000 0.444 50 L N -0.643 120.596 121.223 0.027 0.000 2.017 50 L HA -0.173 4.157 4.340 -0.016 0.000 0.208 50 L C 2.539 179.303 176.870 -0.178 0.000 1.073 50 L CA 1.273 56.107 54.840 -0.011 0.000 0.745 50 L CB -0.867 41.224 42.059 0.054 0.000 0.894 50 L HN 0.241 nan 8.230 nan 0.000 0.432 51 V N 0.083 119.930 119.914 -0.112 0.000 2.287 51 V HA -0.300 3.810 4.120 -0.016 0.000 0.248 51 V C 2.647 178.636 176.094 -0.176 0.000 1.053 51 V CA 1.880 64.091 62.300 -0.148 0.000 1.027 51 V CB -0.641 31.145 31.823 -0.061 0.000 0.646 51 V HN 0.417 nan 8.190 nan 0.000 0.447 52 R N -0.033 120.402 120.500 -0.109 0.000 2.092 52 R HA -0.063 4.268 4.340 -0.016 0.000 0.231 52 R C 2.409 178.635 176.300 -0.124 0.000 1.119 52 R CA 1.345 57.393 56.100 -0.086 0.000 0.970 52 R CB -0.572 29.707 30.300 -0.035 0.000 0.864 52 R HN 0.544 nan 8.270 nan 0.000 0.440 53 A N 1.213 123.934 122.820 -0.164 0.000 1.902 53 A HA -0.098 4.212 4.320 -0.016 0.000 0.217 53 A C 2.361 179.709 177.584 -0.394 0.000 1.181 53 A CA 1.631 53.571 52.037 -0.162 0.000 0.623 53 A CB -0.674 18.309 19.000 -0.029 0.000 0.818 53 A HN 0.382 nan 8.150 nan 0.000 0.443 54 A N -0.210 122.094 122.820 -0.859 0.000 1.933 54 A HA -0.154 4.156 4.320 -0.016 0.000 0.218 54 A C 2.089 179.490 177.584 -0.306 0.000 1.175 54 A CA 1.744 53.217 52.037 -0.940 0.000 0.628 54 A CB -0.408 18.010 19.000 -0.971 0.000 0.814 54 A HN 0.531 nan 8.150 nan 0.000 0.444 55 K N -0.609 119.664 120.400 -0.211 0.000 2.211 55 K HA -0.070 4.241 4.320 -0.016 0.000 0.203 55 K C 2.083 178.655 176.600 -0.047 0.000 1.050 55 K CA 1.016 57.247 56.287 -0.093 0.000 0.945 55 K CB -0.140 32.319 32.500 -0.068 0.000 0.732 55 K HN 0.410 nan 8.250 nan 0.000 0.451 56 R N 0.758 121.230 120.500 -0.046 0.000 2.189 56 R HA -0.021 4.310 4.340 -0.016 0.000 0.223 56 R C 0.441 176.753 176.300 0.021 0.000 1.092 56 R CA 0.350 56.448 56.100 -0.004 0.000 0.989 56 R CB -0.128 30.178 30.300 0.010 0.000 0.876 56 R HN -0.059 nan 8.270 nan 0.000 0.457 57 V N 3.852 123.786 119.914 0.033 0.000 2.485 57 V HA 0.054 4.164 4.120 -0.016 0.000 0.287 57 V C -2.042 174.076 176.094 0.040 0.000 1.022 57 V CA -1.355 60.982 62.300 0.061 0.000 1.067 57 V CB 0.679 32.567 31.823 0.108 0.000 0.967 57 V HN 0.019 nan 8.190 nan 0.000 0.479 58 P HA 0.207 nan 4.420 nan 0.000 0.265 58 P C 0.942 178.258 177.300 0.028 0.000 1.193 58 P CA 1.160 64.277 63.100 0.028 0.000 0.765 58 P CB 0.613 32.328 31.700 0.025 0.000 0.823 59 G N 1.860 110.675 108.800 0.025 0.000 2.162 59 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.260 59 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.260 59 G C 0.304 175.219 174.900 0.026 0.000 0.976 59 G CA 0.278 45.393 45.100 0.024 0.000 0.655 59 G HN 0.785 nan 8.290 nan 0.000 0.533 60 S N -1.059 114.658 115.700 0.029 0.000 2.562 60 S HA 0.548 5.009 4.470 -0.016 0.000 0.281 60 S C 0.256 174.874 174.600 0.031 0.000 1.333 60 S CA 0.055 58.272 58.200 0.029 0.000 1.052 60 S CB 2.440 65.652 63.200 0.021 0.000 0.884 60 S HN 1.644 nan 8.310 nan 0.000 0.506 61 V N 3.878 123.809 119.914 0.027 0.000 2.495 61 V HA 0.595 4.706 4.120 -0.016 0.000 0.298 61 V C -0.750 175.364 176.094 0.033 0.000 1.031 61 V CA -0.737 61.589 62.300 0.042 0.000 0.871 61 V CB 1.718 33.555 31.823 0.024 0.000 0.988 61 V HN 0.895 nan 8.190 nan 0.000 0.432 62 V N 7.260 127.200 119.914 0.042 0.000 2.394 62 V HA 0.462 4.573 4.120 -0.016 0.000 0.282 62 V C -0.107 176.020 176.094 0.054 0.000 1.031 62 V CA -0.488 61.824 62.300 0.020 0.000 0.881 62 V CB 1.595 33.405 31.823 -0.022 0.000 0.982 62 V HN 0.667 nan 8.190 nan 0.000 0.451 63 V N 5.963 125.908 119.914 0.052 0.000 2.370 63 V HA 0.402 4.512 4.120 -0.016 0.000 0.283 63 V C -0.077 176.064 176.094 0.079 0.000 1.023 63 V CA -0.523 61.826 62.300 0.081 0.000 0.857 63 V CB 1.732 33.592 31.823 0.062 0.000 0.985 63 V HN 0.613 nan 8.190 nan 0.000 0.443 64 V N 4.823 124.792 119.914 0.093 0.000 2.370 64 V HA 0.452 4.562 4.120 -0.016 0.000 0.283 64 V C 0.407 176.574 176.094 0.122 0.000 1.023 64 V CA -0.372 61.971 62.300 0.072 0.000 0.857 64 V CB 1.948 33.789 31.823 0.030 0.000 0.985 64 V HN 0.991 nan 8.190 nan 0.000 0.443 65 S N 5.889 121.667 115.700 0.130 0.000 2.541 65 S HA 0.775 5.235 4.470 -0.016 0.000 0.283 65 S C -0.660 173.976 174.600 0.060 0.000 1.196 65 S CA -0.624 57.665 58.200 0.150 0.000 1.062 65 S CB 1.230 64.571 63.200 0.236 0.000 1.009 65 S HN 0.512 nan 8.310 nan 0.000 0.502 66 I N 3.290 123.869 120.570 0.015 0.000 2.448 66 I HA 0.502 4.663 4.170 -0.016 0.000 0.281 66 I C -1.356 174.803 176.117 0.071 0.000 1.027 66 I CA -0.424 60.880 61.300 0.007 0.000 1.111 66 I CB 1.192 39.176 38.000 -0.026 0.000 1.236 66 I HN 0.713 nan 8.210 nan 0.000 0.452 67 F N 6.872 126.773 119.950 -0.083 0.000 2.630 67 F HA 0.436 4.955 4.527 -0.013 0.000 0.325 67 F C -1.238 174.558 175.800 -0.006 0.000 1.184 67 F CA -0.701 57.257 58.000 -0.071 0.000 1.011 67 F CB 1.382 40.322 39.000 -0.099 0.000 1.268 67 F HN -0.017 nan 8.300 nan 0.000 0.480 68 V N 5.363 124.905 119.914 -0.621 0.000 2.372 68 V HA 0.158 4.269 4.120 -0.016 0.000 0.261 68 V C 0.075 175.595 176.094 -0.957 0.000 1.055 68 V CA -0.529 61.442 62.300 -0.549 0.000 0.930 68 V CB 0.532 32.175 31.823 -0.301 0.000 1.031 68 V HN 0.671 nan 8.190 nan 0.000 0.479 69 N N 8.438 126.767 118.700 -0.619 0.000 2.405 69 N HA 0.206 4.936 4.740 -0.016 0.000 0.260 69 N C -0.918 174.479 175.510 -0.189 0.000 1.152 69 N CA -1.731 51.118 53.050 -0.336 0.000 0.948 69 N CB 1.317 39.837 38.487 0.055 0.000 1.111 69 N HN 0.293 nan 8.380 nan 0.000 0.485 70 P HA -0.135 nan 4.420 nan 0.000 0.223 70 P C 1.296 178.537 177.300 -0.097 0.000 1.151 70 P CA 0.904 63.929 63.100 -0.124 0.000 0.787 70 P CB 0.229 31.857 31.700 -0.121 0.000 0.788 71 M N -0.436 119.109 119.600 -0.092 0.000 2.394 71 M HA -0.059 4.411 4.480 -0.016 0.000 0.264 71 M C 1.306 177.582 176.300 -0.040 0.000 1.073 71 M CA 1.010 56.264 55.300 -0.077 0.000 1.111 71 M CB -0.027 32.532 32.600 -0.068 0.000 1.401 71 M HN 0.011 nan 8.290 nan 0.000 0.448 84 R N 0.360 120.871 120.500 0.018 0.000 2.575 84 R HA 0.611 4.941 4.340 -0.016 0.000 0.292 84 R C -0.805 175.498 176.300 0.005 0.000 1.246 84 R CA -0.522 55.578 56.100 0.001 0.000 0.973 84 R CB 1.940 32.233 30.300 -0.011 0.000 1.187 84 R HN -0.058 nan 8.270 nan 0.000 0.478 85 T N 3.495 118.051 114.554 0.003 0.000 3.253 85 T HA 0.247 4.587 4.350 -0.016 0.000 0.391 85 T C -1.406 173.291 174.700 -0.006 0.000 1.527 85 T CA -2.095 60.007 62.100 0.003 0.000 1.268 85 T CB 0.652 69.526 68.868 0.011 0.000 1.126 85 T HN 0.275 nan 8.240 nan 0.000 0.620 86 P HA -0.056 nan 4.420 nan 0.000 0.214 86 P C 0.970 178.264 177.300 -0.011 0.000 1.162 86 P CA 1.152 64.246 63.100 -0.010 0.000 0.879 86 P CB 0.408 32.104 31.700 -0.007 0.000 0.786 87 D N -0.513 119.882 120.400 -0.008 0.000 2.149 87 D HA -0.140 4.490 4.640 -0.016 0.000 0.201 87 D C 1.787 178.082 176.300 -0.008 0.000 0.972 87 D CA 1.119 55.114 54.000 -0.008 0.000 0.835 87 D CB -0.689 40.107 40.800 -0.007 0.000 0.966 87 D HN 0.172 nan 8.370 nan 0.000 0.476 88 D N 0.755 121.151 120.400 -0.005 0.000 2.117 88 D HA -0.146 4.485 4.640 -0.016 0.000 0.198 88 D C 1.361 177.657 176.300 -0.006 0.000 0.982 88 D CA 1.012 55.010 54.000 -0.003 0.000 0.828 88 D CB 0.042 40.844 40.800 0.003 0.000 0.967 88 D HN -0.103 nan 8.370 nan 0.000 0.464 89 D N -0.115 120.277 120.400 -0.013 0.000 2.106 89 D HA -0.165 4.466 4.640 -0.016 0.000 0.191 89 D C 2.244 178.531 176.300 -0.021 0.000 0.997 89 D CA 0.842 54.827 54.000 -0.026 0.000 0.834 89 D CB -0.401 40.374 40.800 -0.041 0.000 0.956 89 D HN 0.310 nan 8.370 nan 0.000 0.448 90 L N 0.363 121.576 121.223 -0.017 0.000 2.093 90 L HA -0.125 4.206 4.340 -0.016 0.000 0.208 90 L C 2.535 179.398 176.870 -0.012 0.000 1.085 90 L CA 1.026 55.857 54.840 -0.014 0.000 0.755 90 L CB -0.463 41.587 42.059 -0.015 0.000 0.904 90 L HN -0.017 nan 8.230 nan 0.000 0.435 91 A N -0.258 122.556 122.820 -0.011 0.000 1.908 91 A HA -0.258 4.052 4.320 -0.016 0.000 0.218 91 A C 2.244 179.825 177.584 -0.005 0.000 1.181 91 A CA 1.618 53.649 52.037 -0.009 0.000 0.627 91 A CB -0.490 18.505 19.000 -0.007 0.000 0.818 91 A HN 0.480 nan 8.150 nan 0.000 0.445 92 Q N -0.492 119.306 119.800 -0.003 0.000 2.096 92 Q HA -0.137 4.193 4.340 -0.016 0.000 0.204 92 Q C 2.134 178.134 176.000 -0.000 0.000 0.982 92 Q CA 1.530 57.334 55.803 0.002 0.000 0.850 92 Q CB -0.367 28.375 28.738 0.007 0.000 0.901 92 Q HN 0.704 nan 8.270 nan 0.000 0.422 93 L N 0.034 121.254 121.223 -0.005 0.000 2.056 93 L HA -0.167 4.163 4.340 -0.016 0.000 0.207 93 L C 2.666 179.535 176.870 -0.001 0.000 1.078 93 L CA 1.044 55.882 54.840 -0.003 0.000 0.749 93 L CB -0.441 41.617 42.059 -0.002 0.000 0.901 93 L HN 0.180 nan 8.230 nan 0.000 0.433 94 R N 0.540 121.037 120.500 -0.005 0.000 2.083 94 R HA -0.200 4.131 4.340 -0.016 0.000 0.237 94 R C 2.315 178.611 176.300 -0.007 0.000 1.137 94 R CA 1.608 57.703 56.100 -0.008 0.000 0.951 94 R CB -0.280 30.011 30.300 -0.015 0.000 0.851 94 R HN 0.348 nan 8.270 nan 0.000 0.434 95 A N 0.599 123.416 122.820 -0.005 0.000 2.019 95 A HA -0.115 4.195 4.320 -0.016 0.000 0.219 95 A C 1.568 179.152 177.584 -0.001 0.000 1.164 95 A CA 1.336 53.372 52.037 -0.003 0.000 0.644 95 A CB -0.167 18.833 19.000 0.000 0.000 0.805 95 A HN 0.339 nan 8.150 nan 0.000 0.449 96 E N -1.362 118.837 120.200 -0.001 0.000 2.479 96 E HA 0.177 4.518 4.350 -0.016 0.000 0.193 96 E C 1.169 177.767 176.600 -0.004 0.000 1.049 96 E CA 0.642 57.041 56.400 -0.003 0.000 0.870 96 E CB -0.092 29.605 29.700 -0.005 0.000 0.944 96 E HN 0.771 nan 8.360 nan 0.000 0.492 97 G N 1.379 110.178 108.800 -0.001 0.000 2.147 97 G HA2 -0.273 3.678 3.960 -0.016 0.000 0.244 97 G HA3 -0.273 3.678 3.960 -0.016 0.000 0.244 97 G C 0.387 175.295 174.900 0.014 0.000 1.005 97 G CA 0.342 45.444 45.100 0.004 0.000 0.713 97 G HN 0.170 nan 8.290 nan 0.000 0.515 98 V N 0.204 120.127 119.914 0.014 0.000 2.572 98 V HA 0.210 4.320 4.120 -0.016 0.000 0.291 98 V C 1.420 177.549 176.094 0.059 0.000 1.039 98 V CA 0.960 63.279 62.300 0.031 0.000 1.055 98 V CB 1.394 33.231 31.823 0.022 0.000 0.969 98 V HN 0.531 nan 8.190 nan 0.000 0.482 99 E N 3.984 124.249 120.200 0.109 0.000 2.415 99 E HA 0.289 4.629 4.350 -0.016 0.000 0.197 99 E C -0.195 176.558 176.600 0.256 0.000 1.007 99 E CA 0.398 56.902 56.400 0.173 0.000 0.890 99 E CB 0.522 30.393 29.700 0.285 0.000 0.891 99 E HN 0.604 nan 8.360 nan 0.000 0.496 100 I N 0.718 121.422 120.570 0.223 0.000 2.534 100 I HA 0.398 4.558 4.170 -0.016 0.000 0.288 100 I C -1.041 175.193 176.117 0.194 0.000 1.077 100 I CA -0.910 60.551 61.300 0.268 0.000 1.051 100 I CB 2.096 40.286 38.000 0.317 0.000 1.234 100 I HN -0.150 nan 8.210 nan 0.000 0.425 101 A N 5.880 128.809 122.820 0.182 0.000 2.331 101 A HA 0.754 5.064 4.320 -0.016 0.000 0.320 101 A C -1.357 176.398 177.584 0.284 0.000 1.138 101 A CA -0.352 51.785 52.037 0.167 0.000 0.790 101 A CB 1.052 20.100 19.000 0.079 0.000 1.206 101 A HN 0.539 nan 8.150 nan 0.000 0.470 102 F N 3.466 123.478 119.950 0.102 0.000 2.375 102 F HA 0.559 5.077 4.527 -0.015 0.000 0.361 102 F C 0.404 176.253 175.800 0.082 0.000 1.117 102 F CA -0.765 57.301 58.000 0.110 0.000 1.037 102 F CB 1.783 40.831 39.000 0.080 0.000 1.192 102 F HN 0.451 nan 8.300 nan 0.000 0.452 103 T N 5.218 119.679 114.554 -0.155 0.000 3.466 103 T HA 0.440 4.781 4.350 -0.016 0.000 0.297 103 T C -2.958 171.599 174.700 -0.238 0.000 1.640 103 T CA -1.711 60.275 62.100 -0.191 0.000 1.631 103 T CB 0.276 69.125 68.868 -0.032 0.000 0.928 103 T HN 0.362 nan 8.240 nan 0.000 0.688 104 P HA 0.281 nan 4.420 nan 0.000 0.276 104 P C 0.440 177.715 177.300 -0.042 0.000 1.244 104 P CA -0.091 62.815 63.100 -0.324 0.000 0.801 104 P CB 0.938 32.257 31.700 -0.634 0.000 1.006 105 T N -2.289 112.284 114.554 0.032 0.000 2.849 105 T HA 0.133 4.474 4.350 -0.016 0.000 0.284 105 T C 1.414 176.275 174.700 0.268 0.000 1.004 105 T CA -0.149 62.039 62.100 0.147 0.000 1.021 105 T CB -0.506 68.421 68.868 0.099 0.000 1.013 105 T HN 0.315 nan 8.240 nan 0.000 0.527 106 T N 1.424 116.207 114.554 0.383 0.000 2.720 106 T HA -0.100 4.240 4.350 -0.016 0.000 0.268 106 T C 2.376 177.272 174.700 0.327 0.000 1.037 106 T CA 1.558 63.948 62.100 0.484 0.000 1.144 106 T CB -0.874 68.174 68.868 0.301 0.000 0.864 106 T HN 0.812 nan 8.240 nan 0.000 0.444 107 A N 1.221 124.157 122.820 0.194 0.000 1.972 107 A HA 0.176 4.486 4.320 -0.016 0.000 0.219 107 A C 2.599 180.241 177.584 0.097 0.000 1.169 107 A CA 1.751 53.872 52.037 0.140 0.000 0.635 107 A CB -0.928 18.129 19.000 0.095 0.000 0.810 107 A HN 0.519 nan 8.150 nan 0.000 0.446 108 A N -1.098 121.758 122.820 0.061 0.000 1.929 108 A HA -0.025 4.285 4.320 -0.016 0.000 0.216 108 A C 2.138 179.681 177.584 -0.069 0.000 1.176 108 A CA 1.703 53.744 52.037 0.007 0.000 0.628 108 A CB -0.377 18.627 19.000 0.007 0.000 0.816 108 A HN 0.416 nan 8.150 nan 0.000 0.444 109 M N -1.883 117.620 119.600 -0.161 0.000 2.288 109 M HA 0.043 4.513 4.480 -0.016 0.000 0.266 109 M C -0.029 175.976 176.300 -0.492 0.000 1.072 109 M CA 1.146 56.189 55.300 -0.428 0.000 1.132 109 M CB -0.685 31.430 32.600 -0.808 0.000 1.386 109 M HN 0.468 nan 8.290 nan 0.000 0.432 110 Y N 0.052 120.360 120.300 0.013 0.000 2.553 110 Y HA 0.265 4.807 4.550 -0.015 0.000 0.369 110 Y C -1.492 174.427 175.900 0.032 0.000 0.964 110 Y CA -1.936 56.186 58.100 0.037 0.000 1.156 110 Y CB -0.201 38.302 38.460 0.072 0.000 1.218 110 Y HN 0.127 nan 8.280 nan 0.000 0.630 111 P HA -0.114 nan 4.420 nan 0.000 0.220 111 P C 0.211 177.557 177.300 0.076 0.000 1.148 111 P CA 1.477 64.622 63.100 0.074 0.000 0.803 111 P CB 0.567 32.287 31.700 0.034 0.000 0.782 112 D N -0.381 120.070 120.400 0.086 0.000 2.424 112 D HA 0.236 4.867 4.640 -0.016 0.000 0.220 112 D C 1.243 177.598 176.300 0.092 0.000 1.150 112 D CA 0.356 54.400 54.000 0.073 0.000 0.831 112 D CB 0.590 41.423 40.800 0.054 0.000 0.981 112 D HN 0.121 nan 8.370 nan 0.000 0.500 113 G N 1.486 110.364 108.800 0.129 0.000 2.697 113 G HA2 -0.296 3.654 3.960 -0.016 0.000 0.240 113 G HA3 -0.296 3.654 3.960 -0.016 0.000 0.240 113 G C -0.394 174.587 174.900 0.134 0.000 1.346 113 G CA -0.730 44.435 45.100 0.109 0.000 0.887 113 G HN 0.271 nan 8.290 nan 0.000 0.569 114 L N 1.020 122.267 121.223 0.040 0.000 2.433 114 L HA 0.662 4.992 4.340 -0.016 0.000 0.275 114 L C 1.170 178.079 176.870 0.063 0.000 1.128 114 L CA 1.435 56.298 54.840 0.038 0.000 0.875 114 L CB 0.704 42.739 42.059 -0.040 0.000 1.171 114 L HN 0.890 nan 8.230 nan 0.000 0.463 115 R N 1.599 122.155 120.500 0.093 0.000 3.161 115 R HA 0.336 4.666 4.340 -0.016 0.000 0.104 115 R C -0.381 175.958 176.300 0.064 0.000 1.197 115 R CA -0.105 56.035 56.100 0.066 0.000 0.965 115 R CB 0.393 30.730 30.300 0.062 0.000 0.892 115 R HN 0.513 nan 8.270 nan 0.000 0.388 116 T N 2.011 116.602 114.554 0.062 0.000 2.870 116 T HA 0.282 4.622 4.350 -0.016 0.000 0.300 116 T C -0.066 174.682 174.700 0.080 0.000 0.989 116 T CA 0.085 62.216 62.100 0.052 0.000 1.139 116 T CB 1.111 69.995 68.868 0.027 0.000 0.920 116 T HN 0.568 nan 8.240 nan 0.000 0.537 117 T N -1.101 113.501 114.554 0.080 0.000 2.838 117 T HA 0.646 4.986 4.350 -0.016 0.000 0.292 117 T C -0.556 174.214 174.700 0.118 0.000 1.113 117 T CA -0.895 61.269 62.100 0.107 0.000 1.008 117 T CB 0.975 69.904 68.868 0.102 0.000 1.259 117 T HN 0.267 nan 8.240 nan 0.000 0.520 118 V N 1.933 121.934 119.914 0.145 0.000 2.407 118 V HA 0.514 4.624 4.120 -0.016 0.000 0.278 118 V C -0.111 176.060 176.094 0.129 0.000 1.037 118 V CA -0.490 61.922 62.300 0.188 0.000 0.900 118 V CB 1.067 33.014 31.823 0.208 0.000 0.983 118 V HN 0.948 nan 8.190 nan 0.000 0.459 119 Q N 6.962 126.839 119.800 0.128 0.000 2.398 119 Q HA 0.464 4.795 4.340 -0.016 0.000 0.251 119 Q C -2.465 173.562 176.000 0.044 0.000 0.999 119 Q CA -1.501 54.350 55.803 0.081 0.000 0.874 119 Q CB 1.227 30.010 28.738 0.076 0.000 1.215 119 Q HN 0.546 nan 8.270 nan 0.000 0.470 120 P HA 0.247 nan 4.420 nan 0.000 0.273 120 P C -0.016 177.264 177.300 -0.033 0.000 1.250 120 P CA -0.340 62.740 63.100 -0.032 0.000 0.793 120 P CB 0.568 32.260 31.700 -0.014 0.000 1.011 121 G N 0.863 109.620 108.800 -0.072 0.000 2.611 121 G HA2 0.186 4.136 3.960 -0.016 0.000 0.273 121 G HA3 0.186 4.136 3.960 -0.016 0.000 0.273 121 G C -1.513 173.361 174.900 -0.044 0.000 1.305 121 G CA -0.776 44.290 45.100 -0.058 0.000 1.010 121 G HN 0.336 nan 8.290 nan 0.000 0.509 122 P HA -0.109 nan 4.420 nan 0.000 0.221 122 P C 1.979 179.258 177.300 -0.034 0.000 1.145 122 P CA 0.257 63.342 63.100 -0.024 0.000 0.795 122 P CB 0.089 31.774 31.700 -0.024 0.000 0.775 123 L N 0.279 121.462 121.223 -0.067 0.000 2.127 123 L HA -0.094 4.236 4.340 -0.016 0.000 0.211 123 L C 2.222 179.039 176.870 -0.087 0.000 1.089 123 L CA 1.871 56.654 54.840 -0.095 0.000 0.757 123 L CB -1.433 40.539 42.059 -0.145 0.000 0.899 123 L HN -0.075 nan 8.230 nan 0.000 0.434 124 A N -0.925 121.862 122.820 -0.056 0.000 2.121 124 A HA 0.108 4.419 4.320 -0.016 0.000 0.218 124 A C 2.268 179.968 177.584 0.195 0.000 1.154 124 A CA 1.196 53.282 52.037 0.082 0.000 0.679 124 A CB -0.799 18.279 19.000 0.130 0.000 0.795 124 A HN 0.542 nan 8.150 nan 0.000 0.458 125 A N -0.512 122.361 122.820 0.088 0.000 2.178 125 A HA 0.220 4.530 4.320 -0.016 0.000 0.211 125 A C 0.764 178.381 177.584 0.056 0.000 1.157 125 A CA -0.026 52.057 52.037 0.077 0.000 0.780 125 A CB 0.003 19.027 19.000 0.041 0.000 0.828 125 A HN 0.597 nan 8.150 nan 0.000 0.476 126 E N -0.746 119.474 120.200 0.032 0.000 2.280 126 E HA 0.546 4.886 4.350 -0.016 0.000 0.264 126 E C 0.313 176.895 176.600 -0.031 0.000 1.064 126 E CA -0.517 55.869 56.400 -0.023 0.000 0.900 126 E CB 0.909 30.569 29.700 -0.067 0.000 1.123 126 E HN 0.233 nan 8.360 nan 0.000 0.418 127 L N -0.180 120.939 121.223 -0.175 0.000 5.323 127 L HA -0.426 3.905 4.340 -0.016 0.000 0.053 127 L C 1.736 178.600 176.870 -0.010 0.000 3.097 127 L CA 1.421 56.010 54.840 -0.418 0.000 1.447 127 L CB -1.133 40.621 42.059 -0.508 0.000 2.992 127 L HN 0.611 nan 8.230 nan 0.000 0.968 128 E N 0.604 120.911 120.200 0.178 0.000 2.265 128 E HA -0.097 4.244 4.350 -0.016 0.000 0.196 128 E C 1.859 178.533 176.600 0.124 0.000 0.996 128 E CA 1.358 57.891 56.400 0.223 0.000 0.832 128 E CB -0.332 29.515 29.700 0.245 0.000 0.756 128 E HN 0.737 nan 8.360 nan 0.000 0.491 129 G N 0.482 109.412 108.800 0.217 0.000 2.744 129 G HA2 -0.053 3.898 3.960 -0.016 0.000 0.211 129 G HA3 -0.053 3.898 3.960 -0.016 0.000 0.211 129 G C 1.455 176.406 174.900 0.086 0.000 1.143 129 G CA 0.589 45.788 45.100 0.165 0.000 0.788 129 G HN 0.346 nan 8.290 nan 0.000 0.534 130 G N 1.918 110.762 108.800 0.072 0.000 2.524 130 G HA2 -0.099 3.851 3.960 -0.016 0.000 0.215 130 G HA3 -0.099 3.851 3.960 -0.016 0.000 0.215 130 G C 0.168 175.092 174.900 0.039 0.000 1.239 130 G CA 1.090 46.222 45.100 0.053 0.000 0.798 130 G HN 0.405 nan 8.290 nan 0.000 0.557 131 P HA 0.078 nan 4.420 nan 0.000 0.223 131 P C 0.464 177.755 177.300 -0.014 0.000 1.151 131 P CA 0.714 63.818 63.100 0.007 0.000 0.787 131 P CB 0.317 32.016 31.700 -0.002 0.000 0.788 132 R N -0.267 120.220 120.500 -0.021 0.000 2.644 132 R HA 0.198 4.528 4.340 -0.016 0.000 0.271 132 R C -1.985 174.319 176.300 0.006 0.000 1.687 132 R CA -1.234 54.846 56.100 -0.034 0.000 1.655 132 R CB 0.911 31.143 30.300 -0.113 0.000 1.285 132 R HN 0.089 nan 8.270 nan 0.000 0.643 133 P HA -0.148 nan 4.420 nan 0.000 0.225 133 P C 0.945 178.281 177.300 0.060 0.000 1.148 133 P CA 1.361 64.492 63.100 0.051 0.000 0.779 133 P CB 0.327 32.050 31.700 0.037 0.000 0.780 134 T N -6.127 108.452 114.554 0.042 0.000 3.054 134 T HA 0.071 4.411 4.350 -0.016 0.000 0.255 134 T C 1.614 176.324 174.700 0.016 0.000 1.035 134 T CA -0.029 62.093 62.100 0.036 0.000 0.941 134 T CB -0.918 67.962 68.868 0.019 0.000 1.026 134 T HN 0.032 nan 8.240 nan 0.000 0.533 135 H N 1.222 120.220 119.070 -0.121 0.000 2.290 135 H HA -0.010 4.537 4.556 -0.015 0.000 0.298 135 H C 1.275 176.479 175.328 -0.206 0.000 1.087 135 H CA 1.896 57.799 56.048 -0.242 0.000 1.291 135 H CB -0.571 28.904 29.762 -0.478 0.000 1.369 135 H HN 0.392 nan 8.280 nan 0.000 0.492 136 F N 0.305 120.214 119.950 -0.068 0.000 2.259 136 F HA 0.065 4.582 4.527 -0.017 0.000 0.298 136 F C 2.742 178.481 175.800 -0.103 0.000 1.088 136 F CA 0.842 58.763 58.000 -0.132 0.000 1.358 136 F CB -1.018 37.968 39.000 -0.024 0.000 1.040 136 F HN 0.355 nan 8.300 nan 0.000 0.505 137 A N 0.569 123.453 122.820 0.108 0.000 1.892 137 A HA -0.164 4.146 4.320 -0.016 0.000 0.218 137 A C 2.632 180.246 177.584 0.049 0.000 1.188 137 A CA 2.093 54.173 52.037 0.072 0.000 0.631 137 A CB -1.582 17.455 19.000 0.063 0.000 0.822 137 A HN 0.403 nan 8.150 nan 0.000 0.447 138 G N -0.737 108.056 108.800 -0.011 0.000 2.421 138 G HA2 -0.114 3.836 3.960 -0.016 0.000 0.216 138 G HA3 -0.114 3.836 3.960 -0.016 0.000 0.216 138 G C 1.529 176.441 174.900 0.020 0.000 1.171 138 G CA 1.306 46.405 45.100 -0.002 0.000 0.775 138 G HN 0.352 nan 8.290 nan 0.000 0.543 139 V N 1.000 120.867 119.914 -0.079 0.000 2.295 139 V HA -0.124 3.987 4.120 -0.016 0.000 0.246 139 V C 2.892 179.028 176.094 0.070 0.000 1.049 139 V CA 1.441 63.735 62.300 -0.009 0.000 1.024 139 V CB -0.448 31.353 31.823 -0.037 0.000 0.648 139 V HN 0.322 nan 8.190 nan 0.000 0.447 140 L N -0.458 120.804 121.223 0.065 0.000 2.156 140 L HA -0.126 4.205 4.340 -0.016 0.000 0.208 140 L C 2.606 179.541 176.870 0.107 0.000 1.095 140 L CA 1.650 56.526 54.840 0.060 0.000 0.770 140 L CB -0.948 41.126 42.059 0.025 0.000 0.914 140 L HN 0.390 nan 8.230 nan 0.000 0.439 141 T N -0.366 114.264 114.554 0.127 0.000 2.708 141 T HA -0.158 4.183 4.350 -0.016 0.000 0.266 141 T C 2.030 176.824 174.700 0.157 0.000 1.037 141 T CA 1.255 63.450 62.100 0.157 0.000 1.146 141 T CB -0.235 68.745 68.868 0.188 0.000 0.865 141 T HN 0.042 nan 8.240 nan 0.000 0.435 142 V N 1.217 121.248 119.914 0.193 0.000 2.343 142 V HA -0.139 3.971 4.120 -0.016 0.000 0.247 142 V C 2.662 178.853 176.094 0.162 0.000 1.051 142 V CA 1.268 63.686 62.300 0.197 0.000 1.036 142 V CB -0.594 31.413 31.823 0.307 0.000 0.654 142 V HN 0.309 nan 8.190 nan 0.000 0.451 143 V N -0.409 119.609 119.914 0.173 0.000 2.343 143 V HA -0.230 3.880 4.120 -0.016 0.000 0.247 143 V C 2.358 178.543 176.094 0.152 0.000 1.051 143 V CA 1.954 64.371 62.300 0.194 0.000 1.036 143 V CB -0.550 31.391 31.823 0.197 0.000 0.654 143 V HN 0.509 nan 8.190 nan 0.000 0.451 144 L N 0.333 121.634 121.223 0.130 0.000 2.012 144 L HA -0.205 4.126 4.340 -0.016 0.000 0.210 144 L C 2.403 179.318 176.870 0.075 0.000 1.073 144 L CA 2.049 56.961 54.840 0.120 0.000 0.748 144 L CB -0.742 41.410 42.059 0.155 0.000 0.891 144 L HN 0.231 nan 8.230 nan 0.000 0.431 145 K N -0.781 119.649 120.400 0.051 0.000 2.032 145 K HA -0.161 4.149 4.320 -0.016 0.000 0.209 145 K C 2.086 178.691 176.600 0.009 0.000 1.048 145 K CA 1.799 58.084 56.287 -0.005 0.000 0.927 145 K CB -0.390 32.065 32.500 -0.075 0.000 0.712 145 K HN 0.330 nan 8.250 nan 0.000 0.441 146 L N 0.876 122.134 121.223 0.059 0.000 2.083 146 L HA -0.196 4.134 4.340 -0.016 0.000 0.209 146 L C 2.315 179.213 176.870 0.047 0.000 1.083 146 L CA 1.041 55.934 54.840 0.088 0.000 0.752 146 L CB -0.445 41.706 42.059 0.154 0.000 0.899 146 L HN 0.188 nan 8.230 nan 0.000 0.433 147 L N -0.816 120.445 121.223 0.064 0.000 2.083 147 L HA -0.211 4.119 4.340 -0.016 0.000 0.209 147 L C 2.803 179.675 176.870 0.003 0.000 1.083 147 L CA 0.975 55.842 54.840 0.045 0.000 0.752 147 L CB -0.438 41.664 42.059 0.073 0.000 0.899 147 L HN 0.363 nan 8.230 nan 0.000 0.433 148 Q N -0.258 119.538 119.800 -0.006 0.000 2.137 148 Q HA -0.114 4.216 4.340 -0.016 0.000 0.198 148 Q C 2.242 178.198 176.000 -0.073 0.000 0.960 148 Q CA 1.516 57.298 55.803 -0.035 0.000 0.847 148 Q CB -0.146 28.572 28.738 -0.034 0.000 0.915 148 Q HN 0.689 nan 8.270 nan 0.000 0.448 149 I N -2.082 118.433 120.570 -0.092 0.000 2.286 149 I HA -0.127 4.033 4.170 -0.016 0.000 0.245 149 I C 1.747 177.742 176.117 -0.204 0.000 1.104 149 I CA 0.929 62.130 61.300 -0.165 0.000 1.397 149 I CB 0.002 37.870 38.000 -0.219 0.000 1.072 149 I HN -0.147 nan 8.210 nan 0.000 0.417 150 V N 0.812 120.626 119.914 -0.167 0.000 2.725 150 V HA 0.081 4.191 4.120 -0.016 0.000 0.247 150 V C 1.217 177.247 176.094 -0.108 0.000 1.058 150 V CA 0.582 62.786 62.300 -0.160 0.000 1.080 150 V CB -0.984 30.774 31.823 -0.109 0.000 0.713 150 V HN 0.493 nan 8.190 nan 0.000 0.465 151 R N -0.175 120.282 120.500 -0.073 0.000 3.188 151 R HA -0.138 4.192 4.340 -0.016 0.000 0.247 151 R C -2.326 173.950 176.300 -0.041 0.000 0.918 151 R CA 0.255 56.324 56.100 -0.052 0.000 0.629 151 R CB -1.768 28.494 30.300 -0.064 0.000 1.087 151 R HN 0.454 nan 8.270 nan 0.000 0.462 152 P HA 0.064 nan 4.420 nan 0.000 0.276 152 P C 0.068 177.367 177.300 -0.001 0.000 1.244 152 P CA -0.285 62.812 63.100 -0.004 0.000 0.801 152 P CB 0.673 32.386 31.700 0.021 0.000 1.006 153 D N 0.710 121.115 120.400 0.008 0.000 2.162 153 D HA -0.015 4.616 4.640 -0.016 0.000 0.203 153 D C 0.564 176.859 176.300 -0.009 0.000 0.967 153 D CA 1.299 55.301 54.000 0.003 0.000 0.840 153 D CB 0.453 41.261 40.800 0.013 0.000 0.972 153 D HN 0.412 nan 8.370 nan 0.000 0.482 154 R N -0.178 120.323 120.500 0.002 0.000 2.698 154 R HA 0.586 4.916 4.340 -0.016 0.000 0.275 154 R C -1.275 174.964 176.300 -0.102 0.000 1.001 154 R CA -0.658 55.378 56.100 -0.108 0.000 0.896 154 R CB 3.188 33.378 30.300 -0.183 0.000 1.218 154 R HN -0.172 nan 8.270 nan 0.000 0.462 155 V N 3.063 122.825 119.914 -0.254 0.000 2.656 155 V HA 0.628 4.738 4.120 -0.016 0.000 0.307 155 V C -1.637 174.192 176.094 -0.442 0.000 1.051 155 V CA -0.661 61.531 62.300 -0.179 0.000 0.893 155 V CB 1.634 33.431 31.823 -0.044 0.000 0.999 155 V HN 0.583 nan 8.190 nan 0.000 0.426 156 F N 6.505 126.262 119.950 -0.322 0.000 2.458 156 F HA 0.754 5.271 4.527 -0.017 0.000 0.336 156 F C -0.439 175.057 175.800 -0.506 0.000 1.114 156 F CA -0.562 57.294 58.000 -0.241 0.000 0.987 156 F CB 1.724 40.651 39.000 -0.122 0.000 1.130 156 F HN 0.339 nan 8.300 nan 0.000 0.458 157 F N 0.466 120.519 119.950 0.171 0.000 2.588 157 F HA 0.676 5.192 4.527 -0.017 0.000 0.314 157 F C 0.579 176.458 175.800 0.132 0.000 1.069 157 F CA -1.336 56.746 58.000 0.136 0.000 0.931 157 F CB 1.760 40.803 39.000 0.072 0.000 1.260 157 F HN 0.534 nan 8.300 nan 0.000 0.465 158 G N 0.539 109.537 108.800 0.330 0.000 2.503 158 G HA2 0.256 4.207 3.960 -0.016 0.000 0.257 158 G HA3 0.256 4.207 3.960 -0.016 0.000 0.257 158 G C 0.287 175.319 174.900 0.220 0.000 1.214 158 G CA -0.347 44.891 45.100 0.230 0.000 0.839 158 G HN 0.824 nan 8.290 nan 0.000 0.559 159 E N 0.235 120.553 120.200 0.198 0.000 2.427 159 E HA -0.063 4.277 4.350 -0.016 0.000 0.196 159 E C 2.071 178.818 176.600 0.245 0.000 1.028 159 E CA 0.152 56.695 56.400 0.238 0.000 0.864 159 E CB 0.214 30.059 29.700 0.241 0.000 0.813 159 E HN 0.592 nan 8.360 nan 0.000 0.514 160 K N 1.092 121.602 120.400 0.184 0.000 2.026 160 K HA -0.116 4.194 4.320 -0.016 0.000 0.208 160 K C 0.230 176.943 176.600 0.189 0.000 1.048 160 K CA 1.000 57.382 56.287 0.158 0.000 0.929 160 K CB 0.194 32.763 32.500 0.114 0.000 0.713 160 K HN -0.004 nan 8.250 nan 0.000 0.439 161 D N 0.653 121.172 120.400 0.199 0.000 2.563 161 D HA -0.032 4.598 4.640 -0.016 0.000 0.222 161 D C 0.191 176.605 176.300 0.190 0.000 1.145 161 D CA 0.001 54.129 54.000 0.213 0.000 1.001 161 D CB 0.379 41.313 40.800 0.223 0.000 1.049 161 D HN 0.237 nan 8.370 nan 0.000 0.515 162 Y N 1.811 122.164 120.300 0.089 0.000 2.200 162 Y HA -0.226 4.315 4.550 -0.015 0.000 0.290 162 Y C 2.467 178.358 175.900 -0.014 0.000 1.137 162 Y CA 1.709 59.833 58.100 0.040 0.000 1.163 162 Y CB 0.293 38.778 38.460 0.041 0.000 0.988 162 Y HN 0.214 nan 8.280 nan 0.000 0.518 163 Q N 0.070 119.940 119.800 0.116 0.000 2.084 163 Q HA -0.320 4.010 4.340 -0.016 0.000 0.202 163 Q C 2.409 178.208 176.000 -0.335 0.000 0.978 163 Q CA 2.025 57.769 55.803 -0.099 0.000 0.844 163 Q CB -0.264 28.462 28.738 -0.018 0.000 0.898 163 Q HN 0.679 nan 8.270 nan 0.000 0.426 164 Q N -0.019 119.701 119.800 -0.134 0.000 2.077 164 Q HA -0.238 4.092 4.340 -0.016 0.000 0.206 164 Q C 2.159 177.967 176.000 -0.320 0.000 0.989 164 Q CA 1.782 57.507 55.803 -0.131 0.000 0.853 164 Q CB -0.247 28.587 28.738 0.160 0.000 0.907 164 Q HN 0.450 nan 8.270 nan 0.000 0.418 165 L N 0.134 121.167 121.223 -0.317 0.000 2.042 165 L HA -0.147 4.184 4.340 -0.016 0.000 0.210 165 L C 2.189 178.809 176.870 -0.417 0.000 1.076 165 L CA 1.535 56.138 54.840 -0.395 0.000 0.749 165 L CB -0.641 41.224 42.059 -0.323 0.000 0.893 165 L HN 0.142 nan 8.230 nan 0.000 0.432 166 V N -0.444 119.187 119.914 -0.472 0.000 2.358 166 V HA -0.281 3.829 4.120 -0.016 0.000 0.246 166 V C 2.579 178.477 176.094 -0.326 0.000 1.047 166 V CA 1.909 63.974 62.300 -0.391 0.000 1.035 166 V CB -0.523 31.084 31.823 -0.361 0.000 0.658 166 V HN 0.441 nan 8.190 nan 0.000 0.452 167 L N -0.719 120.278 121.223 -0.377 0.000 2.083 167 L HA -0.156 4.174 4.340 -0.016 0.000 0.209 167 L C 2.282 178.973 176.870 -0.299 0.000 1.083 167 L CA 1.562 56.189 54.840 -0.355 0.000 0.752 167 L CB -0.424 41.353 42.059 -0.470 0.000 0.899 167 L HN 0.272 nan 8.230 nan 0.000 0.433 168 I N -0.821 119.553 120.570 -0.327 0.000 2.394 168 I HA -0.232 3.928 4.170 -0.016 0.000 0.251 168 I C 2.623 178.608 176.117 -0.219 0.000 1.136 168 I CA 0.987 62.110 61.300 -0.296 0.000 1.425 168 I CB -0.277 37.435 38.000 -0.479 0.000 1.079 168 I HN 0.174 nan 8.210 nan 0.000 0.425 169 R N 0.457 120.824 120.500 -0.221 0.000 2.092 169 R HA -0.153 4.177 4.340 -0.016 0.000 0.231 169 R C 2.251 178.453 176.300 -0.164 0.000 1.119 169 R CA 1.175 57.176 56.100 -0.165 0.000 0.970 169 R CB -0.317 29.887 30.300 -0.160 0.000 0.864 169 R HN 0.506 nan 8.270 nan 0.000 0.440 170 Q N 0.573 120.254 119.800 -0.198 0.000 2.084 170 Q HA -0.162 4.168 4.340 -0.016 0.000 0.202 170 Q C 2.219 178.063 176.000 -0.260 0.000 0.978 170 Q CA 1.149 56.829 55.803 -0.204 0.000 0.844 170 Q CB -0.208 28.403 28.738 -0.211 0.000 0.898 170 Q HN 0.177 nan 8.270 nan 0.000 0.426 171 L N 0.385 121.434 121.223 -0.291 0.000 1.990 171 L HA -0.213 4.117 4.340 -0.016 0.000 0.213 171 L C 2.165 178.879 176.870 -0.260 0.000 1.072 171 L CA 1.587 56.199 54.840 -0.380 0.000 0.755 171 L CB -0.511 41.404 42.059 -0.240 0.000 0.889 171 L HN -0.001 nan 8.230 nan 0.000 0.432 172 V N -0.109 119.725 119.914 -0.133 0.000 2.343 172 V HA -0.286 3.824 4.120 -0.016 0.000 0.247 172 V C 2.751 178.820 176.094 -0.042 0.000 1.051 172 V CA 1.687 63.957 62.300 -0.049 0.000 1.036 172 V CB -1.241 30.560 31.823 -0.036 0.000 0.654 172 V HN 0.642 nan 8.190 nan 0.000 0.451 173 A N -0.123 122.649 122.820 -0.080 0.000 1.873 173 A HA -0.221 4.090 4.320 -0.016 0.000 0.215 173 A C 1.974 179.531 177.584 -0.044 0.000 1.186 173 A CA 1.971 53.974 52.037 -0.057 0.000 0.616 173 A CB -0.591 18.365 19.000 -0.073 0.000 0.823 173 A HN 0.532 nan 8.150 nan 0.000 0.442 174 D N -1.100 119.230 120.400 -0.116 0.000 2.183 174 D HA -0.035 4.595 4.640 -0.016 0.000 0.203 174 D C 0.766 177.142 176.300 0.125 0.000 0.969 174 D CA 0.905 54.847 54.000 -0.097 0.000 0.842 174 D CB -0.202 40.421 40.800 -0.295 0.000 0.957 174 D HN 0.418 nan 8.370 nan 0.000 0.484 175 F N 0.103 120.041 119.950 -0.020 0.000 2.641 175 F HA 0.176 4.697 4.527 -0.011 0.000 0.302 175 F C 0.182 175.973 175.800 -0.015 0.000 1.098 175 F CA -0.824 57.167 58.000 -0.015 0.000 1.318 175 F CB -1.081 37.912 39.000 -0.012 0.000 1.035 175 F HN -0.175 nan 8.300 nan 0.000 0.551 176 N N 0.329 119.119 118.700 0.150 0.000 2.735 176 N HA -0.221 4.509 4.740 -0.016 0.000 0.248 176 N C -0.636 174.913 175.510 0.065 0.000 1.083 176 N CA 0.229 53.325 53.050 0.077 0.000 0.703 176 N CB -1.772 36.750 38.487 0.059 0.000 1.005 176 N HN 0.202 nan 8.380 nan 0.000 0.550 177 L N -0.355 120.914 121.223 0.076 0.000 2.426 177 L HA 0.119 4.449 4.340 -0.016 0.000 0.271 177 L C 1.572 178.458 176.870 0.026 0.000 1.169 177 L CA -0.113 54.761 54.840 0.056 0.000 0.836 177 L CB 0.423 42.524 42.059 0.071 0.000 1.112 177 L HN 0.092 nan 8.230 nan 0.000 0.465 178 D N 1.084 121.493 120.400 0.016 0.000 2.317 178 D HA -0.058 4.572 4.640 -0.016 0.000 0.211 178 D C 0.572 176.870 176.300 -0.003 0.000 0.966 178 D CA 0.358 54.360 54.000 0.003 0.000 0.876 178 D CB 0.431 41.230 40.800 -0.002 0.000 0.927 178 D HN 0.194 nan 8.370 nan 0.000 0.519 179 V N 0.612 120.527 119.914 0.001 0.000 2.811 179 V HA 0.392 4.503 4.120 -0.016 0.000 0.302 179 V C -0.141 175.939 176.094 -0.023 0.000 1.063 179 V CA -0.354 61.941 62.300 -0.007 0.000 1.088 179 V CB 1.183 33.011 31.823 0.009 0.000 0.982 179 V HN 0.178 nan 8.190 nan 0.000 0.485 180 A N 6.295 129.087 122.820 -0.048 0.000 2.289 180 A HA 0.635 4.945 4.320 -0.016 0.000 0.298 180 A C -0.506 177.009 177.584 -0.115 0.000 1.208 180 A CA -0.423 51.570 52.037 -0.074 0.000 0.845 180 A CB 0.779 19.728 19.000 -0.084 0.000 1.125 180 A HN 0.849 nan 8.150 nan 0.000 0.517 181 V N 3.829 123.693 119.914 -0.082 0.000 2.406 181 V HA 0.317 4.428 4.120 -0.016 0.000 0.272 181 V C -0.119 175.904 176.094 -0.118 0.000 1.043 181 V CA -0.292 61.972 62.300 -0.060 0.000 0.915 181 V CB 1.238 33.067 31.823 0.010 0.000 0.988 181 V HN 0.588 nan 8.190 nan 0.000 0.466 182 V N 4.370 124.148 119.914 -0.226 0.000 2.378 182 V HA 0.634 4.744 4.120 -0.016 0.000 0.288 182 V C 0.712 176.792 176.094 -0.024 0.000 1.016 182 V CA -0.430 61.734 62.300 -0.228 0.000 0.840 182 V CB 1.595 33.070 31.823 -0.581 0.000 0.994 182 V HN 0.934 nan 8.190 nan 0.000 0.431 183 G N 3.636 112.465 108.800 0.049 0.000 2.338 183 G HA2 0.558 4.509 3.960 -0.016 0.000 0.298 183 G HA3 0.558 4.509 3.960 -0.016 0.000 0.298 183 G C -0.781 174.205 174.900 0.143 0.000 1.140 183 G CA -0.322 44.851 45.100 0.121 0.000 0.860 183 G HN 0.538 nan 8.290 nan 0.000 0.470 184 V N 4.646 124.668 119.914 0.180 0.000 2.417 184 V HA 0.303 4.413 4.120 -0.016 0.000 0.291 184 V C -1.982 174.198 176.094 0.143 0.000 1.024 184 V CA -1.691 60.711 62.300 0.170 0.000 0.861 184 V CB 2.065 34.005 31.823 0.195 0.000 0.985 184 V HN 0.587 nan 8.190 nan 0.000 0.436 185 P HA 0.036 nan 4.420 nan 0.000 0.264 185 P C 0.074 177.430 177.300 0.093 0.000 1.183 185 P CA 0.244 63.404 63.100 0.101 0.000 0.763 185 P CB 0.135 31.883 31.700 0.079 0.000 0.807 186 T N 2.796 117.403 114.554 0.088 0.000 2.867 186 T HA 0.085 4.425 4.350 -0.016 0.000 0.297 186 T C 0.493 175.225 174.700 0.053 0.000 0.989 186 T CA -0.155 61.991 62.100 0.075 0.000 1.159 186 T CB -0.098 68.811 68.868 0.069 0.000 0.928 186 T HN 0.058 nan 8.240 nan 0.000 0.538 187 V N 5.944 125.887 119.914 0.048 0.000 2.637 187 V HA 0.257 4.367 4.120 -0.016 0.000 0.296 187 V C 0.751 176.851 176.094 0.010 0.000 1.046 187 V CA 0.096 62.415 62.300 0.032 0.000 1.066 187 V CB 0.476 32.322 31.823 0.038 0.000 0.968 187 V HN 0.734 nan 8.190 nan 0.000 0.483 188 R N 2.699 123.204 120.500 0.008 0.000 2.807 188 R HA 0.477 4.808 4.340 -0.016 0.000 0.276 188 R C -0.478 175.819 176.300 -0.006 0.000 0.979 188 R CA -0.881 55.217 56.100 -0.002 0.000 0.928 188 R CB 2.246 32.550 30.300 0.007 0.000 1.191 188 R HN 0.732 nan 8.270 nan 0.000 0.471 189 E N 0.533 120.725 120.200 -0.014 0.000 2.410 189 E HA 0.040 4.381 4.350 -0.016 0.000 0.255 189 E C 0.844 177.442 176.600 -0.004 0.000 1.194 189 E CA 0.109 56.503 56.400 -0.011 0.000 0.955 189 E CB 0.514 30.203 29.700 -0.017 0.000 0.988 189 E HN 0.698 nan 8.360 nan 0.000 0.461 190 A N 1.854 124.672 122.820 -0.003 0.000 1.986 190 A HA -0.233 4.077 4.320 -0.016 0.000 0.220 190 A C 1.471 179.054 177.584 -0.002 0.000 1.171 190 A CA 2.259 54.295 52.037 -0.001 0.000 0.640 190 A CB -0.590 18.409 19.000 -0.002 0.000 0.811 190 A HN 0.685 nan 8.150 nan 0.000 0.451 191 D N -3.018 117.380 120.400 -0.004 0.000 2.339 191 D HA 0.325 4.956 4.640 -0.016 0.000 0.217 191 D C 1.131 177.429 176.300 -0.003 0.000 1.050 191 D CA 0.980 54.977 54.000 -0.004 0.000 0.856 191 D CB -0.306 40.490 40.800 -0.006 0.000 0.922 191 D HN 0.785 nan 8.370 nan 0.000 0.518 192 G N -0.032 108.767 108.800 -0.001 0.000 2.218 192 G HA2 -0.245 3.705 3.960 -0.016 0.000 0.216 192 G HA3 -0.245 3.705 3.960 -0.016 0.000 0.216 192 G C -0.020 174.879 174.900 -0.002 0.000 0.994 192 G CA -0.086 45.015 45.100 0.002 0.000 0.637 192 G HN 0.436 nan 8.290 nan 0.000 0.505 193 L N 2.437 123.656 121.223 -0.008 0.000 2.584 193 L HA 0.637 4.967 4.340 -0.016 0.000 0.272 193 L C 1.068 177.926 176.870 -0.019 0.000 1.195 193 L CA 0.379 55.211 54.840 -0.013 0.000 0.920 193 L CB 0.211 42.261 42.059 -0.016 0.000 1.173 193 L HN 0.994 nan 8.230 nan 0.000 0.489 194 A N 7.056 129.866 122.820 -0.016 0.000 2.511 194 A HA 0.264 4.574 4.320 -0.016 0.000 0.242 194 A C 0.488 178.038 177.584 -0.057 0.000 1.069 194 A CA -0.440 51.585 52.037 -0.020 0.000 0.763 194 A CB -0.132 18.867 19.000 -0.003 0.000 1.001 194 A HN 0.771 nan 8.150 nan 0.000 0.498 195 M N 1.895 121.441 119.600 -0.090 0.000 2.248 195 M HA 0.221 4.692 4.480 -0.016 0.000 0.345 195 M C 0.522 176.641 176.300 -0.302 0.000 1.243 195 M CA 0.921 56.093 55.300 -0.213 0.000 1.090 195 M CB 0.264 32.704 32.600 -0.267 0.000 1.683 195 M HN 0.841 nan 8.290 nan 0.000 0.450 196 S N 0.699 116.191 115.700 -0.348 0.000 2.560 196 S HA 0.277 4.738 4.470 -0.016 0.000 0.283 196 S C 0.635 175.171 174.600 -0.106 0.000 1.141 196 S CA -0.187 57.885 58.200 -0.214 0.000 0.902 196 S CB 1.032 64.201 63.200 -0.052 0.000 1.104 196 S HN 0.765 nan 8.310 nan 0.000 0.454 197 S N 3.662 119.406 115.700 0.072 0.000 2.469 197 S HA -0.048 4.412 4.470 -0.016 0.000 0.238 197 S C 1.439 176.176 174.600 0.229 0.000 0.998 197 S CA 0.517 58.831 58.200 0.190 0.000 0.957 197 S CB -0.368 63.004 63.200 0.286 0.000 0.764 197 S HN 0.740 nan 8.310 nan 0.000 0.514 198 R N 1.258 121.861 120.500 0.171 0.000 2.236 198 R HA 0.168 4.498 4.340 -0.016 0.000 0.208 198 R C 1.469 177.909 176.300 0.232 0.000 1.036 198 R CA 0.689 56.920 56.100 0.219 0.000 1.001 198 R CB -0.302 30.032 30.300 0.056 0.000 0.896 198 R HN 0.391 nan 8.270 nan 0.000 0.464 199 N N 1.518 120.284 118.700 0.111 0.000 2.166 199 N HA -0.181 4.549 4.740 -0.016 0.000 0.186 199 N C 1.610 177.152 175.510 0.053 0.000 1.019 199 N CA 1.247 54.331 53.050 0.057 0.000 0.856 199 N CB -0.228 38.260 38.487 0.001 0.000 0.993 199 N HN 0.395 nan 8.380 nan 0.000 0.426 200 R N -0.373 120.143 120.500 0.027 0.000 2.285 200 R HA -0.061 4.269 4.340 -0.016 0.000 0.213 200 R C 0.979 177.179 176.300 -0.167 0.000 1.068 200 R CA 0.898 56.944 56.100 -0.091 0.000 1.004 200 R CB -0.646 29.553 30.300 -0.168 0.000 0.873 200 R HN 0.291 nan 8.270 nan 0.000 0.467 201 Y N 1.503 121.801 120.300 -0.004 0.000 2.516 201 Y HA 0.168 4.708 4.550 -0.016 0.000 0.291 201 Y C 0.878 176.774 175.900 -0.008 0.000 1.131 201 Y CA -0.057 58.041 58.100 -0.004 0.000 1.281 201 Y CB 0.190 38.647 38.460 -0.004 0.000 1.013 201 Y HN -0.082 nan 8.280 nan 0.000 0.554 202 L N 1.988 123.276 121.223 0.109 0.000 2.410 202 L HA 0.096 4.426 4.340 -0.016 0.000 0.273 202 L C 0.240 177.126 176.870 0.027 0.000 1.152 202 L CA -0.699 54.177 54.840 0.060 0.000 0.855 202 L CB 0.181 42.263 42.059 0.038 0.000 1.129 202 L HN 0.206 nan 8.230 nan 0.000 0.463 203 D N 3.435 123.849 120.400 0.024 0.000 2.384 203 D HA 0.110 4.740 4.640 -0.016 0.000 0.244 203 D C -1.989 174.313 176.300 0.003 0.000 1.251 203 D CA -1.812 52.193 54.000 0.009 0.000 0.961 203 D CB 0.226 41.032 40.800 0.010 0.000 1.116 203 D HN 0.152 nan 8.370 nan 0.000 0.484 204 P HA -0.116 nan 4.420 nan 0.000 0.216 204 P C 1.185 178.484 177.300 -0.003 0.000 1.150 204 P CA 2.476 65.574 63.100 -0.004 0.000 0.837 204 P CB -0.088 31.609 31.700 -0.005 0.000 0.786 205 A N -0.426 122.393 122.820 -0.001 0.000 1.898 205 A HA -0.248 4.062 4.320 -0.016 0.000 0.216 205 A C 2.243 179.826 177.584 -0.002 0.000 1.181 205 A CA 1.573 53.609 52.037 -0.002 0.000 0.620 205 A CB -1.281 17.718 19.000 -0.002 0.000 0.819 205 A HN 0.186 nan 8.150 nan 0.000 0.442 206 Q N -1.234 118.567 119.800 0.001 0.000 2.079 206 Q HA -0.187 4.143 4.340 -0.016 0.000 0.200 206 Q C 2.347 178.348 176.000 0.001 0.000 0.974 206 Q CA 1.580 57.384 55.803 0.002 0.000 0.840 206 Q CB -0.171 28.573 28.738 0.009 0.000 0.898 206 Q HN 0.526 nan 8.270 nan 0.000 0.430 207 R N 1.012 121.513 120.500 0.002 0.000 2.092 207 R HA -0.073 4.257 4.340 -0.016 0.000 0.231 207 R C 1.886 178.184 176.300 -0.004 0.000 1.119 207 R CA 1.605 57.704 56.100 -0.001 0.000 0.970 207 R CB -0.707 29.591 30.300 -0.002 0.000 0.864 207 R HN 0.247 nan 8.270 nan 0.000 0.440 208 A N 0.221 123.038 122.820 -0.005 0.000 1.873 208 A HA 0.010 4.320 4.320 -0.016 0.000 0.215 208 A C 2.363 179.943 177.584 -0.007 0.000 1.186 208 A CA 1.696 53.730 52.037 -0.006 0.000 0.616 208 A CB -1.063 17.934 19.000 -0.006 0.000 0.823 208 A HN 0.456 nan 8.150 nan 0.000 0.442 209 A N -0.198 122.618 122.820 -0.007 0.000 1.972 209 A HA 0.198 4.508 4.320 -0.016 0.000 0.219 209 A C 2.403 179.981 177.584 -0.011 0.000 1.169 209 A CA 1.815 53.846 52.037 -0.009 0.000 0.635 209 A CB -0.872 18.123 19.000 -0.009 0.000 0.810 209 A HN 1.078 nan 8.150 nan 0.000 0.446 210 A N -0.419 122.395 122.820 -0.010 0.000 2.070 210 A HA 0.018 4.329 4.320 -0.016 0.000 0.220 210 A C 2.035 179.612 177.584 -0.013 0.000 1.159 210 A CA 1.546 53.576 52.037 -0.012 0.000 0.656 210 A CB -0.777 18.218 19.000 -0.009 0.000 0.800 210 A HN 0.407 nan 8.150 nan 0.000 0.453 211 V N -0.229 119.679 119.914 -0.010 0.000 2.688 211 V HA -0.265 3.845 4.120 -0.016 0.000 0.256 211 V C 2.901 178.989 176.094 -0.009 0.000 1.084 211 V CA 1.586 63.881 62.300 -0.009 0.000 1.103 211 V CB -1.205 30.613 31.823 -0.008 0.000 0.688 211 V HN 0.619 nan 8.190 nan 0.000 0.480 212 A N -0.108 122.706 122.820 -0.011 0.000 1.972 212 A HA -0.144 4.166 4.320 -0.016 0.000 0.219 212 A C 2.090 179.666 177.584 -0.013 0.000 1.169 212 A CA 1.594 53.624 52.037 -0.011 0.000 0.635 212 A CB -0.394 18.599 19.000 -0.013 0.000 0.810 212 A HN 0.452 nan 8.150 nan 0.000 0.446 213 L N 0.559 121.772 121.223 -0.017 0.000 1.994 213 L HA -0.180 4.151 4.340 -0.016 0.000 0.208 213 L C 3.061 179.925 176.870 -0.010 0.000 1.071 213 L CA 2.457 57.285 54.840 -0.020 0.000 0.745 213 L CB -0.827 41.215 42.059 -0.027 0.000 0.892 213 L HN 0.556 nan 8.230 nan 0.000 0.431 214 S N -0.811 114.885 115.700 -0.006 0.000 2.383 214 S HA -0.110 4.351 4.470 -0.016 0.000 0.227 214 S C 2.143 176.748 174.600 0.008 0.000 1.026 214 S CA 0.719 58.920 58.200 0.002 0.000 0.981 214 S CB -0.776 62.426 63.200 0.003 0.000 0.818 214 S HN 0.311 nan 8.310 nan 0.000 0.472 215 A N 2.233 125.055 122.820 0.004 0.000 1.902 215 A HA 0.279 4.590 4.320 -0.016 0.000 0.217 215 A C 2.541 180.132 177.584 0.011 0.000 1.181 215 A CA 1.772 53.813 52.037 0.006 0.000 0.623 215 A CB -1.478 17.521 19.000 -0.001 0.000 0.818 215 A HN 0.852 nan 8.150 nan 0.000 0.443 216 A N -0.301 122.523 122.820 0.006 0.000 1.902 216 A HA -0.024 4.286 4.320 -0.016 0.000 0.217 216 A C 2.180 179.773 177.584 0.014 0.000 1.181 216 A CA 1.506 53.547 52.037 0.007 0.000 0.623 216 A CB -0.557 18.443 19.000 -0.001 0.000 0.818 216 A HN 0.471 nan 8.150 nan 0.000 0.443 217 L N -1.451 119.779 121.223 0.012 0.000 2.072 217 L HA -0.112 4.218 4.340 -0.016 0.000 0.205 217 L C 2.859 179.747 176.870 0.030 0.000 1.079 217 L CA 1.718 56.564 54.840 0.010 0.000 0.752 217 L CB -0.721 41.338 42.059 -0.000 0.000 0.906 217 L HN 0.462 nan 8.230 nan 0.000 0.436 218 T N -0.489 114.097 114.554 0.053 0.000 2.821 218 T HA -0.114 4.227 4.350 -0.016 0.000 0.267 218 T C 1.886 176.701 174.700 0.191 0.000 1.046 218 T CA 1.270 63.443 62.100 0.121 0.000 1.139 218 T CB 0.030 68.966 68.868 0.113 0.000 0.871 218 T HN 0.396 nan 8.240 nan 0.000 0.454 219 A N 1.157 124.038 122.820 0.102 0.000 1.883 219 A HA 0.174 4.485 4.320 -0.016 0.000 0.217 219 A C 2.730 180.369 177.584 0.092 0.000 1.186 219 A CA 2.093 54.184 52.037 0.091 0.000 0.624 219 A CB -1.363 17.661 19.000 0.040 0.000 0.822 219 A HN 0.645 nan 8.150 nan 0.000 0.444 220 A N -0.150 122.701 122.820 0.052 0.000 1.908 220 A HA 0.114 4.424 4.320 -0.016 0.000 0.218 220 A C 2.508 180.095 177.584 0.005 0.000 1.181 220 A CA 2.241 54.292 52.037 0.024 0.000 0.627 220 A CB -1.058 17.946 19.000 0.007 0.000 0.818 220 A HN 1.141 nan 8.150 nan 0.000 0.445 221 A N -0.977 121.836 122.820 -0.012 0.000 1.933 221 A HA -0.170 4.140 4.320 -0.016 0.000 0.218 221 A C 1.929 179.380 177.584 -0.221 0.000 1.175 221 A CA 1.988 53.951 52.037 -0.124 0.000 0.628 221 A CB -0.767 18.128 19.000 -0.176 0.000 0.814 221 A HN 0.707 nan 8.150 nan 0.000 0.444 222 H N -1.125 117.941 119.070 -0.006 0.000 2.465 222 H HA 0.321 4.867 4.556 -0.016 0.000 0.289 222 H C 2.305 177.631 175.328 -0.004 0.000 1.022 222 H CA 0.892 56.937 56.048 -0.004 0.000 1.340 222 H CB -0.024 29.736 29.762 -0.003 0.000 1.437 222 H HN 0.497 nan 8.280 nan 0.000 0.539 223 A N 0.946 123.820 122.820 0.089 0.000 2.067 223 A HA -0.022 4.289 4.320 -0.016 0.000 0.219 223 A C 2.374 179.969 177.584 0.018 0.000 1.158 223 A CA 1.116 53.181 52.037 0.047 0.000 0.661 223 A CB -0.795 18.227 19.000 0.035 0.000 0.801 223 A HN 0.451 nan 8.150 nan 0.000 0.452 224 A N 0.086 122.904 122.820 -0.003 0.000 2.125 224 A HA -0.073 4.238 4.320 -0.016 0.000 0.219 224 A C 2.290 179.865 177.584 -0.014 0.000 1.156 224 A CA 2.113 54.139 52.037 -0.017 0.000 0.671 224 A CB -1.323 17.653 19.000 -0.040 0.000 0.794 224 A HN 0.785 nan 8.150 nan 0.000 0.459 225 T N -2.514 112.035 114.554 -0.007 0.000 2.849 225 T HA 0.034 4.375 4.350 -0.016 0.000 0.270 225 T C 1.509 176.210 174.700 0.002 0.000 1.066 225 T CA 1.429 63.528 62.100 -0.001 0.000 1.130 225 T CB -0.369 68.504 68.868 0.009 0.000 0.864 225 T HN 0.619 nan 8.240 nan 0.000 0.481 226 A N 0.792 123.615 122.820 0.005 0.000 2.307 226 A HA 0.662 4.972 4.320 -0.016 0.000 0.218 226 A C 1.253 178.838 177.584 0.002 0.000 1.228 226 A CA 0.253 52.293 52.037 0.005 0.000 0.857 226 A CB -0.772 18.233 19.000 0.009 0.000 0.897 226 A HN 1.399 nan 8.150 nan 0.000 0.495 227 G N -2.613 106.186 108.800 -0.002 0.000 2.541 227 G HA2 0.297 4.247 3.960 -0.016 0.000 0.686 227 G HA3 0.297 4.247 3.960 -0.016 0.000 0.686 227 G C 0.738 175.635 174.900 -0.004 0.000 1.286 227 G CA -0.248 44.850 45.100 -0.004 0.000 0.894 227 G HN 1.203 nan 8.290 nan 0.000 0.575 228 A N -0.712 122.105 122.820 -0.005 0.000 1.902 228 A HA 0.004 4.314 4.320 -0.016 0.000 0.217 228 A C 2.302 179.884 177.584 -0.002 0.000 1.181 228 A CA 2.751 54.785 52.037 -0.006 0.000 0.623 228 A CB -0.477 18.519 19.000 -0.006 0.000 0.818 228 A HN 1.253 nan 8.150 nan 0.000 0.443 229 Q N -0.255 119.545 119.800 -0.000 0.000 2.079 229 Q HA 0.006 4.336 4.340 -0.016 0.000 0.200 229 Q C 2.069 178.070 176.000 0.003 0.000 0.974 229 Q CA 1.986 57.790 55.803 0.002 0.000 0.840 229 Q CB -0.587 28.152 28.738 0.002 0.000 0.898 229 Q HN 0.561 nan 8.270 nan 0.000 0.430 230 A N 0.207 123.029 122.820 0.003 0.000 1.902 230 A HA -0.088 4.223 4.320 -0.016 0.000 0.217 230 A C 2.262 179.851 177.584 0.007 0.000 1.181 230 A CA 1.875 53.916 52.037 0.006 0.000 0.623 230 A CB -1.156 17.848 19.000 0.007 0.000 0.818 230 A HN 0.502 nan 8.150 nan 0.000 0.443 231 A N -0.275 122.547 122.820 0.004 0.000 1.858 231 A HA -0.053 4.257 4.320 -0.016 0.000 0.216 231 A C 2.196 179.783 177.584 0.005 0.000 1.190 231 A CA 1.535 53.574 52.037 0.003 0.000 0.617 231 A CB -0.675 18.322 19.000 -0.006 0.000 0.827 231 A HN 0.460 nan 8.150 nan 0.000 0.443 232 L N -0.442 120.783 121.223 0.004 0.000 2.017 232 L HA -0.216 4.114 4.340 -0.016 0.000 0.208 232 L C 2.125 179.000 176.870 0.008 0.000 1.073 232 L CA 1.607 56.451 54.840 0.007 0.000 0.745 232 L CB -0.603 41.460 42.059 0.008 0.000 0.894 232 L HN 0.328 nan 8.230 nan 0.000 0.432 233 D N -0.133 120.271 120.400 0.007 0.000 2.144 233 D HA -0.134 4.497 4.640 -0.016 0.000 0.200 233 D C 2.212 178.517 176.300 0.007 0.000 0.978 233 D CA 1.366 55.370 54.000 0.007 0.000 0.833 233 D CB -0.095 40.709 40.800 0.006 0.000 0.961 233 D HN 0.322 nan 8.370 nan 0.000 0.470 234 A N 1.090 123.916 122.820 0.009 0.000 1.877 234 A HA -0.049 4.261 4.320 -0.016 0.000 0.216 234 A C 2.318 179.908 177.584 0.010 0.000 1.186 234 A CA 2.239 54.282 52.037 0.011 0.000 0.620 234 A CB -0.772 18.238 19.000 0.018 0.000 0.822 234 A HN 0.234 nan 8.150 nan 0.000 0.443 235 A N -0.347 122.479 122.820 0.010 0.000 1.877 235 A HA -0.148 4.162 4.320 -0.016 0.000 0.216 235 A C 2.186 179.772 177.584 0.004 0.000 1.186 235 A CA 2.139 54.181 52.037 0.008 0.000 0.620 235 A CB -0.456 18.548 19.000 0.007 0.000 0.822 235 A HN 0.442 nan 8.150 nan 0.000 0.443 236 R N 0.264 120.767 120.500 0.005 0.000 2.091 236 R HA -0.055 4.275 4.340 -0.016 0.000 0.238 236 R C 2.130 178.430 176.300 0.001 0.000 1.136 236 R CA 1.943 58.045 56.100 0.003 0.000 0.959 236 R CB -0.935 29.368 30.300 0.006 0.000 0.856 236 R HN 0.409 nan 8.270 nan 0.000 0.437 237 A N -0.422 122.400 122.820 0.002 0.000 1.902 237 A HA -0.104 4.207 4.320 -0.016 0.000 0.217 237 A C 2.319 179.902 177.584 -0.001 0.000 1.181 237 A CA 1.809 53.847 52.037 0.001 0.000 0.623 237 A CB -0.680 18.322 19.000 0.002 0.000 0.818 237 A HN 0.185 nan 8.150 nan 0.000 0.443 238 V N 0.055 119.969 119.914 -0.000 0.000 2.307 238 V HA -0.236 3.874 4.120 -0.016 0.000 0.245 238 V C 2.543 178.634 176.094 -0.006 0.000 1.045 238 V CA 1.890 64.189 62.300 -0.002 0.000 1.024 238 V CB -0.803 31.020 31.823 -0.000 0.000 0.651 238 V HN 0.564 nan 8.190 nan 0.000 0.449 239 L N -0.203 121.016 121.223 -0.007 0.000 2.083 239 L HA -0.174 4.156 4.340 -0.016 0.000 0.209 239 L C 2.184 179.048 176.870 -0.011 0.000 1.083 239 L CA 1.386 56.218 54.840 -0.012 0.000 0.752 239 L CB -0.692 41.358 42.059 -0.016 0.000 0.899 239 L HN 0.310 nan 8.230 nan 0.000 0.433 240 D N 0.102 120.497 120.400 -0.007 0.000 2.350 240 D HA -0.071 4.560 4.640 -0.016 0.000 0.216 240 D C 1.954 178.250 176.300 -0.006 0.000 0.968 240 D CA 1.065 55.062 54.000 -0.006 0.000 0.894 240 D CB 0.210 41.008 40.800 -0.003 0.000 0.909 240 D HN 0.307 nan 8.370 nan 0.000 0.520 241 A N -0.119 122.698 122.820 -0.006 0.000 2.218 241 A HA 0.443 4.754 4.320 -0.016 0.000 0.209 241 A C 1.098 178.678 177.584 -0.007 0.000 1.168 241 A CA 0.255 52.289 52.037 -0.006 0.000 0.804 241 A CB 0.182 19.179 19.000 -0.005 0.000 0.834 241 A HN 0.136 nan 8.150 nan 0.000 0.482 242 A N 1.524 124.339 122.820 -0.009 0.000 2.292 242 A HA 0.649 4.960 4.320 -0.016 0.000 0.319 242 A C -2.573 175.005 177.584 -0.010 0.000 1.206 242 A CA -1.603 50.428 52.037 -0.010 0.000 0.835 242 A CB 0.385 19.378 19.000 -0.012 0.000 1.164 242 A HN 0.225 nan 8.150 nan 0.000 0.505 243 P HA 0.417 nan 4.420 nan 0.000 0.282 243 P C 0.631 177.926 177.300 -0.010 0.000 1.249 243 P CA 0.757 63.852 63.100 -0.008 0.000 0.806 243 P CB 1.262 32.958 31.700 -0.007 0.000 0.984 244 G N 1.074 109.868 108.800 -0.010 0.000 2.225 244 G HA2 -0.176 3.775 3.960 -0.016 0.000 0.267 244 G HA3 -0.176 3.775 3.960 -0.016 0.000 0.267 244 G C -0.181 174.709 174.900 -0.016 0.000 1.024 244 G CA 0.006 45.100 45.100 -0.011 0.000 0.784 244 G HN 0.518 nan 8.290 nan 0.000 0.507 245 V N 0.553 120.456 119.914 -0.019 0.000 2.293 245 V HA 0.700 4.810 4.120 -0.016 0.000 0.275 245 V C 0.639 176.715 176.094 -0.030 0.000 1.021 245 V CA -0.350 61.934 62.300 -0.026 0.000 0.815 245 V CB 1.284 33.091 31.823 -0.026 0.000 1.025 245 V HN 1.023 nan 8.190 nan 0.000 0.448 246 A N 5.493 128.292 122.820 -0.035 0.000 2.316 246 A HA 0.622 4.932 4.320 -0.016 0.000 0.311 246 A C -0.088 177.465 177.584 -0.052 0.000 1.339 246 A CA -0.303 51.713 52.037 -0.035 0.000 0.960 246 A CB 0.293 19.275 19.000 -0.030 0.000 1.152 246 A HN 0.609 nan 8.150 nan 0.000 0.547 247 V N 3.715 123.599 119.914 -0.050 0.000 2.508 247 V HA 0.053 4.163 4.120 -0.016 0.000 0.281 247 V C 0.620 176.671 176.094 -0.072 0.000 1.041 247 V CA 0.091 62.346 62.300 -0.075 0.000 1.016 247 V CB 0.885 32.675 31.823 -0.055 0.000 0.984 247 V HN 0.926 nan 8.190 nan 0.000 0.478 248 D N 2.790 123.109 120.400 -0.135 0.000 2.201 248 D HA 0.083 4.713 4.640 -0.016 0.000 0.209 248 D C 0.024 176.341 176.300 0.027 0.000 0.961 248 D CA 1.478 55.433 54.000 -0.075 0.000 0.861 248 D CB 0.333 41.072 40.800 -0.101 0.000 0.997 248 D HN 0.722 nan 8.370 nan 0.000 0.486 249 Y N -1.590 118.713 120.300 0.005 0.000 2.624 249 Y HA 0.590 5.131 4.550 -0.016 0.000 0.334 249 Y C -1.721 174.182 175.900 0.005 0.000 1.155 249 Y CA -1.660 56.444 58.100 0.007 0.000 1.046 249 Y CB 1.095 39.563 38.460 0.013 0.000 1.316 249 Y HN -0.238 nan 8.280 nan 0.000 0.457 250 L N 2.674 124.033 121.223 0.226 0.000 2.504 250 L HA 0.640 4.971 4.340 -0.016 0.000 0.265 250 L C -1.703 175.254 176.870 0.145 0.000 0.975 250 L CA -0.310 54.620 54.840 0.150 0.000 0.864 250 L CB 1.519 43.612 42.059 0.057 0.000 1.212 250 L HN 0.761 nan 8.230 nan 0.000 0.416 251 E N 4.501 124.793 120.200 0.154 0.000 2.256 251 E HA 0.388 4.728 4.350 -0.016 0.000 0.268 251 E C -1.599 175.021 176.600 0.033 0.000 0.877 251 E CA -0.761 55.683 56.400 0.072 0.000 0.757 251 E CB 2.957 32.673 29.700 0.028 0.000 1.183 251 E HN 0.515 nan 8.360 nan 0.000 0.418 252 L N 3.821 125.050 121.223 0.010 0.000 2.272 252 L HA 0.420 4.750 4.340 -0.016 0.000 0.289 252 L C -0.646 176.215 176.870 -0.014 0.000 1.032 252 L CA -0.067 54.768 54.840 -0.008 0.000 0.810 252 L CB 0.350 42.404 42.059 -0.008 0.000 1.205 252 L HN 0.334 nan 8.230 nan 0.000 0.422 253 R N 2.574 123.060 120.500 -0.022 0.000 2.912 253 R HA 0.375 4.705 4.340 -0.016 0.000 0.262 253 R C -1.064 175.229 176.300 -0.012 0.000 1.057 253 R CA -1.028 55.063 56.100 -0.016 0.000 0.981 253 R CB 1.069 31.362 30.300 -0.012 0.000 1.201 253 R HN 0.716 nan 8.270 nan 0.000 0.484 254 D N 0.149 120.547 120.400 -0.002 0.000 2.354 254 D HA -0.017 4.613 4.640 -0.016 0.000 0.238 254 D C 1.633 177.953 176.300 0.034 0.000 1.250 254 D CA -0.035 53.968 54.000 0.006 0.000 0.911 254 D CB 0.653 41.455 40.800 0.003 0.000 1.163 254 D HN 0.543 nan 8.370 nan 0.000 0.456 255 I N -1.358 119.240 120.570 0.047 0.000 2.454 255 I HA 0.077 4.237 4.170 -0.016 0.000 0.254 255 I C 1.580 177.792 176.117 0.158 0.000 1.156 255 I CA 1.137 62.508 61.300 0.119 0.000 1.433 255 I CB -0.415 37.647 38.000 0.103 0.000 1.082 255 I HN 0.326 nan 8.210 nan 0.000 0.432 256 G N 0.764 109.602 108.800 0.064 0.000 3.141 256 G HA2 0.342 4.293 3.960 -0.016 0.000 0.218 256 G HA3 0.342 4.293 3.960 -0.016 0.000 0.218 256 G C 0.982 175.885 174.900 0.006 0.000 1.170 256 G CA -0.133 44.975 45.100 0.013 0.000 0.769 256 G HN 0.502 nan 8.290 nan 0.000 0.546 257 L N -1.730 119.522 121.223 0.048 0.000 4.759 257 L HA -0.179 4.151 4.340 -0.016 0.000 0.419 257 L C 1.629 178.489 176.870 -0.017 0.000 1.093 257 L CA 0.006 54.859 54.840 0.022 0.000 1.037 257 L CB -1.913 40.154 42.059 0.013 0.000 2.095 257 L HN 0.357 nan 8.230 nan 0.000 0.739 258 G N -0.078 108.712 108.800 -0.016 0.000 2.553 258 G HA2 0.461 4.411 3.960 -0.016 0.000 0.278 258 G HA3 0.461 4.411 3.960 -0.016 0.000 0.278 258 G C -2.430 172.460 174.900 -0.017 0.000 1.349 258 G CA -0.749 44.338 45.100 -0.022 0.000 1.037 258 G HN -0.003 nan 8.290 nan 0.000 0.508 259 P HA 0.106 nan 4.420 nan 0.000 0.265 259 P C -0.002 177.291 177.300 -0.011 0.000 1.193 259 P CA -0.195 62.897 63.100 -0.015 0.000 0.765 259 P CB 0.530 32.222 31.700 -0.013 0.000 0.823 260 M N 6.946 126.539 119.600 -0.011 0.000 2.269 260 M HA 0.148 4.618 4.480 -0.016 0.000 0.350 260 M C -2.094 174.201 176.300 -0.009 0.000 1.429 260 M CA -1.473 53.820 55.300 -0.010 0.000 1.063 260 M CB -0.482 32.111 32.600 -0.011 0.000 1.841 260 M HN 0.209 nan 8.290 nan 0.000 0.455 261 P HA 0.079 nan 4.420 nan 0.000 0.274 261 P C 0.633 177.929 177.300 -0.008 0.000 1.246 261 P CA -0.333 62.763 63.100 -0.008 0.000 0.795 261 P CB 0.655 32.351 31.700 -0.007 0.000 1.006 262 L N -0.490 120.729 121.223 -0.007 0.000 2.043 262 L HA -0.154 4.176 4.340 -0.016 0.000 0.212 262 L C 1.473 178.339 176.870 -0.007 0.000 1.075 262 L CA 1.698 56.534 54.840 -0.006 0.000 0.752 262 L CB -0.625 41.431 42.059 -0.005 0.000 0.891 262 L HN 0.619 nan 8.230 nan 0.000 0.432 263 N N -1.771 116.924 118.700 -0.007 0.000 3.167 263 N HA 0.533 5.264 4.740 -0.016 0.000 0.323 263 N C 0.067 175.571 175.510 -0.009 0.000 1.478 263 N CA 0.066 53.111 53.050 -0.008 0.000 0.753 263 N CB 2.208 40.691 38.487 -0.007 0.000 1.721 263 N HN 0.055 nan 8.380 nan 0.000 0.618 264 G N 0.009 108.803 108.800 -0.010 0.000 2.512 264 G HA2 -0.153 3.797 3.960 -0.016 0.000 0.210 264 G HA3 -0.153 3.797 3.960 -0.016 0.000 0.210 264 G C -1.216 173.677 174.900 -0.013 0.000 1.295 264 G CA -0.351 44.743 45.100 -0.010 0.000 0.934 264 G HN 0.699 nan 8.290 nan 0.000 0.554 265 S N 0.015 115.709 115.700 -0.010 0.000 2.585 265 S HA 0.804 5.264 4.470 -0.016 0.000 0.277 265 S C 0.689 175.281 174.600 -0.014 0.000 1.241 265 S CA 0.429 58.621 58.200 -0.013 0.000 1.041 265 S CB 1.404 64.601 63.200 -0.005 0.000 0.987 265 S HN 1.888 nan 8.310 nan 0.000 0.512 266 G N 0.802 109.586 108.800 -0.026 0.000 2.827 266 G HA2 0.713 4.663 3.960 -0.016 0.000 0.296 266 G HA3 0.713 4.663 3.960 -0.016 0.000 0.296 266 G C -1.676 173.182 174.900 -0.070 0.000 1.362 266 G CA -0.804 44.276 45.100 -0.033 0.000 0.809 266 G HN 0.530 nan 8.290 nan 0.000 0.522 267 R N -1.109 119.332 120.500 -0.098 0.000 2.621 267 R HA 0.653 4.983 4.340 -0.016 0.000 0.284 267 R C -1.791 174.426 176.300 -0.138 0.000 0.998 267 R CA -0.653 55.328 56.100 -0.199 0.000 0.895 267 R CB 1.747 31.800 30.300 -0.412 0.000 1.195 267 R HN 0.525 nan 8.270 nan 0.000 0.450 268 L N 5.019 126.167 121.223 -0.125 0.000 2.296 268 L HA 0.613 4.943 4.340 -0.016 0.000 0.286 268 L C -1.727 175.116 176.870 -0.045 0.000 1.023 268 L CA -0.369 54.435 54.840 -0.059 0.000 0.812 268 L CB 1.250 43.286 42.059 -0.038 0.000 1.223 268 L HN 0.600 nan 8.230 nan 0.000 0.421 269 L N 5.821 127.061 121.223 0.030 0.000 2.362 269 L HA 0.791 5.121 4.340 -0.016 0.000 0.271 269 L C -0.594 176.393 176.870 0.196 0.000 1.002 269 L CA -0.591 54.320 54.840 0.118 0.000 0.818 269 L CB 1.963 44.137 42.059 0.192 0.000 1.298 269 L HN 0.400 nan 8.230 nan 0.000 0.420 270 V N 1.496 121.474 119.914 0.105 0.000 2.925 270 V HA 0.977 5.088 4.120 -0.016 0.000 0.311 270 V C -1.287 174.629 176.094 -0.298 0.000 1.104 270 V CA -0.222 62.035 62.300 -0.073 0.000 0.954 270 V CB 2.035 33.824 31.823 -0.058 0.000 1.022 270 V HN 0.927 nan 8.190 nan 0.000 0.427 271 A N 4.492 126.903 122.820 -0.682 0.000 2.449 271 A HA 1.058 5.368 4.320 -0.016 0.000 0.302 271 A C -0.634 176.717 177.584 -0.388 0.000 1.048 271 A CA -0.026 51.667 52.037 -0.572 0.000 0.708 271 A CB 1.913 20.397 19.000 -0.859 0.000 1.274 271 A HN 2.216 nan 8.150 nan 0.000 0.410 272 A N 1.383 124.071 122.820 -0.219 0.000 2.572 272 A HA 0.828 5.139 4.320 -0.016 0.000 0.295 272 A C -0.655 176.870 177.584 -0.098 0.000 1.072 272 A CA -0.621 51.330 52.037 -0.143 0.000 0.691 272 A CB 1.281 20.218 19.000 -0.107 0.000 1.291 272 A HN 0.943 nan 8.150 nan 0.000 0.404 273 R N 0.951 121.406 120.500 -0.075 0.000 2.294 273 R HA 0.650 4.980 4.340 -0.016 0.000 0.319 273 R C -1.857 174.419 176.300 -0.040 0.000 0.984 273 R CA -0.577 55.490 56.100 -0.055 0.000 0.861 273 R CB 0.660 30.931 30.300 -0.048 0.000 1.104 273 R HN 0.533 nan 8.270 nan 0.000 0.451 274 L N 4.958 126.162 121.223 -0.032 0.000 2.345 274 L HA 0.398 4.729 4.340 -0.016 0.000 0.274 274 L C 0.888 177.750 176.870 -0.013 0.000 0.999 274 L CA 0.352 55.181 54.840 -0.020 0.000 0.849 274 L CB 1.612 43.663 42.059 -0.014 0.000 1.220 274 L HN 1.023 nan 8.230 nan 0.000 0.422 275 G N 2.646 111.439 108.800 -0.012 0.000 2.602 275 G HA2 -0.408 3.542 3.960 -0.016 0.000 0.310 275 G HA3 -0.408 3.542 3.960 -0.016 0.000 0.310 275 G C 0.785 175.675 174.900 -0.017 0.000 1.183 275 G CA 0.731 45.826 45.100 -0.008 0.000 0.979 275 G HN 0.737 nan 8.290 nan 0.000 0.545 276 T N -1.950 112.592 114.554 -0.019 0.000 3.069 276 T HA 0.484 4.825 4.350 -0.016 0.000 0.252 276 T C 0.755 175.423 174.700 -0.054 0.000 1.053 276 T CA 1.314 63.393 62.100 -0.036 0.000 0.964 276 T CB 0.249 69.094 68.868 -0.038 0.000 1.005 276 T HN 0.744 nan 8.240 nan 0.000 0.532 277 T N 2.617 117.145 114.554 -0.043 0.000 2.767 277 T HA 0.487 4.827 4.350 -0.016 0.000 0.288 277 T C -0.344 174.326 174.700 -0.050 0.000 0.963 277 T CA -0.623 61.445 62.100 -0.052 0.000 1.019 277 T CB 1.664 70.522 68.868 -0.016 0.000 0.923 277 T HN 0.225 nan 8.240 nan 0.000 0.468 278 R N 3.203 123.666 120.500 -0.062 0.000 2.265 278 R HA 0.582 4.913 4.340 -0.016 0.000 0.319 278 R C -0.938 175.330 176.300 -0.053 0.000 1.006 278 R CA -0.485 55.577 56.100 -0.063 0.000 0.880 278 R CB 0.400 30.656 30.300 -0.072 0.000 1.077 278 R HN 0.567 nan 8.270 nan 0.000 0.454 279 L N 5.479 126.668 121.223 -0.057 0.000 2.342 279 L HA 0.577 4.907 4.340 -0.016 0.000 0.271 279 L C -0.659 176.175 176.870 -0.059 0.000 1.008 279 L CA -0.977 53.836 54.840 -0.044 0.000 0.818 279 L CB 1.684 43.721 42.059 -0.037 0.000 1.296 279 L HN 0.451 nan 8.230 nan 0.000 0.427 280 L N 1.356 122.563 121.223 -0.028 0.000 2.354 280 L HA 0.696 5.026 4.340 -0.016 0.000 0.264 280 L C -1.268 175.606 176.870 0.007 0.000 1.008 280 L CA -0.604 54.228 54.840 -0.013 0.000 0.819 280 L CB 2.315 44.403 42.059 0.048 0.000 1.339 280 L HN 0.526 nan 8.230 nan 0.000 0.420 281 D N 0.585 120.992 120.400 0.013 0.000 2.622 281 D HA 0.480 5.110 4.640 -0.016 0.000 0.255 281 D C -1.762 174.555 176.300 0.029 0.000 1.246 281 D CA -0.285 53.728 54.000 0.022 0.000 0.795 281 D CB 2.761 43.562 40.800 0.001 0.000 1.369 281 D HN 0.720 nan 8.370 nan 0.000 0.425 282 N N 0.210 118.917 118.700 0.011 0.000 2.823 282 N HA 0.657 5.387 4.740 -0.016 0.000 0.251 282 N C -1.760 173.707 175.510 -0.073 0.000 1.392 282 N CA -0.759 52.265 53.050 -0.043 0.000 0.864 282 N CB 1.718 40.154 38.487 -0.085 0.000 1.481 282 N HN 0.397 nan 8.380 nan 0.000 0.508 283 I N -0.263 120.235 120.570 -0.121 0.000 2.918 283 I HA 0.708 4.868 4.170 -0.016 0.000 0.301 283 I C -0.897 175.135 176.117 -0.142 0.000 1.312 283 I CA -1.084 60.156 61.300 -0.100 0.000 1.007 283 I CB 2.081 40.051 38.000 -0.051 0.000 1.281 283 I HN 0.971 nan 8.210 nan 0.000 0.440 284 A N 7.091 129.845 122.820 -0.110 0.000 2.462 284 A HA 0.537 4.848 4.320 -0.016 0.000 0.243 284 A C -0.680 176.851 177.584 -0.088 0.000 1.076 284 A CA 0.212 52.191 52.037 -0.098 0.000 0.773 284 A CB 0.013 18.980 19.000 -0.055 0.000 1.010 284 A HN 0.466 nan 8.150 nan 0.000 0.493 285 I N 2.025 122.546 120.570 -0.081 0.000 2.533 285 I HA 0.372 4.532 4.170 -0.016 0.000 0.290 285 I C -0.679 175.404 176.117 -0.057 0.000 1.056 285 I CA -0.470 60.787 61.300 -0.072 0.000 1.057 285 I CB 1.927 39.890 38.000 -0.062 0.000 1.240 285 I HN 0.614 nan 8.210 nan 0.000 0.423 286 E N 5.903 126.068 120.200 -0.058 0.000 2.191 286 E HA 0.415 4.755 4.350 -0.016 0.000 0.263 286 E C -0.589 175.988 176.600 -0.038 0.000 0.881 286 E CA -0.799 55.576 56.400 -0.043 0.000 0.757 286 E CB 2.755 32.430 29.700 -0.042 0.000 1.147 286 E HN 0.283 nan 8.360 nan 0.000 0.414 287 I N 2.352 122.906 120.570 -0.027 0.000 2.379 287 I HA 0.348 4.508 4.170 -0.016 0.000 0.290 287 I C 1.111 177.218 176.117 -0.016 0.000 1.063 287 I CA 0.817 62.104 61.300 -0.021 0.000 1.351 287 I CB -0.269 37.721 38.000 -0.016 0.000 1.410 287 I HN 0.693 nan 8.210 nan 0.000 0.505 288 G N 0.000 108.791 108.800 -0.015 0.000 5.446 288 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 288 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 288 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925