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 2wvo_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEPFEIVAGA LGVAGLFNNC VACFEYVQLG RHFGRDYERC QLRLDIAKVR DATA SEQUENCE LSRWGEAVQI NDDPRFHSSA PIDKSVQLAK SIVEEILLLF ESAQKTSKRY DATA SEQUENCE ELVADQQDLV VFEDKDMKPI GRALHRRLKD LVSRRQKQTS LAKKTAWALY DATA SEQUENCE DGKSLEKIVD QVAGFVDELE KAFPIEAVCH KLAENEIEEV EDEASLTILK DATA SEQUENCE DAAGGIDAAM SDAAAQKIDA IV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.034 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 3 E N 2.548 122.752 120.200 0.008 0.000 2.051 3 E HA 0.002 4.354 4.350 0.003 0.000 0.192 3 E C -1.063 175.563 176.600 0.043 0.000 0.991 3 E CA 1.827 58.244 56.400 0.029 0.000 0.799 3 E CB -1.070 28.636 29.700 0.010 0.000 0.748 3 E HN 0.463 nan 8.360 nan 0.000 0.449 4 P HA -0.171 nan 4.420 nan 0.000 0.216 4 P C 1.406 178.745 177.300 0.065 0.000 1.153 4 P CA 1.049 64.168 63.100 0.032 0.000 0.858 4 P CB -0.281 31.445 31.700 0.044 0.000 0.789 5 F N 0.926 120.856 119.950 -0.032 0.000 2.091 5 F HA -0.223 4.305 4.527 0.003 0.000 0.299 5 F C 2.122 177.911 175.800 -0.018 0.000 1.103 5 F CA 1.715 59.700 58.000 -0.025 0.000 1.228 5 F CB -0.477 38.505 39.000 -0.029 0.000 0.984 5 F HN -0.070 nan 8.300 nan 0.000 0.477 6 E N 0.313 120.628 120.200 0.191 0.000 2.058 6 E HA -0.243 4.108 4.350 0.003 0.000 0.194 6 E C 2.238 178.835 176.600 -0.005 0.000 0.997 6 E CA 1.855 58.314 56.400 0.097 0.000 0.801 6 E CB -0.335 29.421 29.700 0.092 0.000 0.746 6 E HN 0.476 nan 8.360 nan 0.000 0.450 7 I N 0.658 121.222 120.570 -0.010 0.000 2.163 7 I HA -0.292 3.880 4.170 0.003 0.000 0.243 7 I C 2.361 178.438 176.117 -0.066 0.000 1.085 7 I CA 0.993 62.276 61.300 -0.029 0.000 1.347 7 I CB -0.297 37.690 38.000 -0.021 0.000 1.044 7 I HN -0.018 nan 8.210 nan 0.000 0.408 8 V N 0.895 120.740 119.914 -0.114 0.000 2.490 8 V HA -0.270 3.852 4.120 0.003 0.000 0.250 8 V C 2.552 178.529 176.094 -0.195 0.000 1.061 8 V CA 1.810 64.013 62.300 -0.161 0.000 1.064 8 V CB -1.107 30.585 31.823 -0.218 0.000 0.670 8 V HN 0.529 nan 8.190 nan 0.000 0.461 9 A N 0.107 122.782 122.820 -0.242 0.000 2.172 9 A HA 0.211 4.533 4.320 0.003 0.000 0.216 9 A C 1.664 179.195 177.584 -0.087 0.000 1.154 9 A CA 1.140 53.062 52.037 -0.192 0.000 0.701 9 A CB -0.695 18.199 19.000 -0.176 0.000 0.789 9 A HN 0.537 nan 8.150 nan 0.000 0.465 10 G N -1.870 106.892 108.800 -0.063 0.000 2.504 10 G HA2 0.444 4.406 3.960 0.003 0.000 0.257 10 G HA3 0.444 4.406 3.960 0.003 0.000 0.257 10 G C 0.496 175.383 174.900 -0.022 0.000 1.451 10 G CA 0.200 45.283 45.100 -0.028 0.000 1.059 10 G HN 0.837 nan 8.290 nan 0.000 0.550 11 A N -0.786 122.030 122.820 -0.005 0.000 2.643 11 A HA 0.559 4.881 4.320 0.003 0.000 0.295 11 A C 0.410 178.003 177.584 0.014 0.000 1.065 11 A CA -0.415 51.624 52.037 0.003 0.000 0.986 11 A CB -0.324 18.681 19.000 0.009 0.000 1.212 11 A HN 0.348 nan 8.150 nan 0.000 0.516 12 L N 0.181 121.410 121.223 0.010 0.000 2.464 12 L HA 0.420 4.762 4.340 0.003 0.000 0.264 12 L C 1.338 178.224 176.870 0.026 0.000 1.199 12 L CA -0.201 54.650 54.840 0.019 0.000 0.818 12 L CB 0.602 42.670 42.059 0.014 0.000 1.102 12 L HN 0.417 nan 8.230 nan 0.000 0.473 13 G N 0.449 109.267 108.800 0.030 0.000 2.543 13 G HA2 0.363 4.325 3.960 0.003 0.000 0.290 13 G HA3 0.363 4.325 3.960 0.003 0.000 0.290 13 G C 1.012 175.937 174.900 0.042 0.000 1.310 13 G CA -0.610 44.515 45.100 0.041 0.000 1.025 13 G HN 0.425 nan 8.290 nan 0.000 0.502 14 V N 0.976 120.948 119.914 0.096 0.000 2.278 14 V HA -0.285 3.836 4.120 0.003 0.000 0.251 14 V C 3.333 179.452 176.094 0.042 0.000 1.062 14 V CA 2.780 65.149 62.300 0.116 0.000 1.038 14 V CB -1.266 30.721 31.823 0.274 0.000 0.646 14 V HN 0.820 nan 8.190 nan 0.000 0.447 15 A N 0.546 123.314 122.820 -0.086 0.000 1.883 15 A HA -0.134 4.188 4.320 0.003 0.000 0.217 15 A C 2.454 180.056 177.584 0.031 0.000 1.186 15 A CA 2.192 54.145 52.037 -0.140 0.000 0.624 15 A CB -1.366 17.323 19.000 -0.518 0.000 0.822 15 A HN 0.558 nan 8.150 nan 0.000 0.444 16 G N -0.473 108.323 108.800 -0.006 0.000 2.422 16 G HA2 -0.125 3.837 3.960 0.003 0.000 0.218 16 G HA3 -0.125 3.837 3.960 0.003 0.000 0.218 16 G C 1.572 176.500 174.900 0.047 0.000 1.146 16 G CA 1.034 46.154 45.100 0.035 0.000 0.769 16 G HN 0.426 nan 8.290 nan 0.000 0.547 17 L N -0.785 120.469 121.223 0.053 0.000 2.027 17 L HA 0.039 4.381 4.340 0.003 0.000 0.206 17 L C 2.524 179.434 176.870 0.066 0.000 1.074 17 L CA 1.092 55.958 54.840 0.044 0.000 0.745 17 L CB -0.451 41.630 42.059 0.037 0.000 0.898 17 L HN 0.262 nan 8.230 nan 0.000 0.433 18 F N 1.241 121.178 119.950 -0.021 0.000 2.095 18 F HA -0.259 4.269 4.527 0.003 0.000 0.298 18 F C 2.386 178.197 175.800 0.018 0.000 1.104 18 F CA 1.756 59.759 58.000 0.005 0.000 1.232 18 F CB -0.303 38.710 39.000 0.022 0.000 0.987 18 F HN 0.108 nan 8.300 nan 0.000 0.475 19 N N 0.862 119.566 118.700 0.005 0.000 2.188 19 N HA -0.185 4.557 4.740 0.003 0.000 0.184 19 N C 1.542 176.979 175.510 -0.122 0.000 1.018 19 N CA 1.261 54.258 53.050 -0.089 0.000 0.858 19 N CB -0.757 37.767 38.487 0.063 0.000 0.989 19 N HN 0.457 nan 8.380 nan 0.000 0.426 20 N N 0.715 119.370 118.700 -0.076 0.000 2.120 20 N HA -0.082 4.660 4.740 0.003 0.000 0.188 20 N C 1.799 177.224 175.510 -0.142 0.000 1.024 20 N CA 0.698 53.698 53.050 -0.084 0.000 0.852 20 N CB -0.342 38.116 38.487 -0.049 0.000 1.003 20 N HN 0.218 nan 8.380 nan 0.000 0.424 21 C N 0.574 119.787 119.300 -0.145 0.000 2.398 21 C HA -0.094 4.368 4.460 0.003 0.000 0.276 21 C C 2.937 177.874 174.990 -0.088 0.000 1.222 21 C CA 0.528 59.472 59.018 -0.123 0.000 1.746 21 C CB -1.065 26.636 27.740 -0.066 0.000 2.039 21 C HN 0.223 nan 8.230 nan 0.000 0.470 22 V N 1.122 120.930 119.914 -0.178 0.000 2.343 22 V HA -0.187 3.935 4.120 0.003 0.000 0.247 22 V C 2.649 178.752 176.094 0.015 0.000 1.051 22 V CA 2.191 64.446 62.300 -0.075 0.000 1.036 22 V CB -1.217 30.417 31.823 -0.315 0.000 0.654 22 V HN 0.618 nan 8.190 nan 0.000 0.451 23 A N -1.342 121.428 122.820 -0.083 0.000 2.067 23 A HA -0.223 4.099 4.320 0.003 0.000 0.219 23 A C 2.279 179.803 177.584 -0.099 0.000 1.158 23 A CA 1.715 53.712 52.037 -0.067 0.000 0.661 23 A CB -1.037 17.934 19.000 -0.048 0.000 0.801 23 A HN 0.590 nan 8.150 nan 0.000 0.452 24 C N -1.635 117.506 119.300 -0.265 0.000 2.410 24 C HA -0.122 4.340 4.460 0.003 0.000 0.281 24 C C 2.244 176.934 174.990 -0.501 0.000 1.318 24 C CA 0.852 59.522 59.018 -0.580 0.000 1.776 24 C CB -1.818 25.046 27.740 -1.460 0.000 1.942 24 C HN 0.666 nan 8.230 nan 0.000 0.508 25 F N 0.633 120.415 119.950 -0.280 0.000 2.367 25 F HA -0.038 4.490 4.527 0.002 0.000 0.298 25 F C 2.252 177.974 175.800 -0.130 0.000 1.094 25 F CA 1.305 59.257 58.000 -0.081 0.000 1.409 25 F CB -0.380 38.605 39.000 -0.025 0.000 1.064 25 F HN 0.134 nan 8.300 nan 0.000 0.528 26 E N -0.269 119.900 120.200 -0.051 0.000 2.058 26 E HA -0.213 4.139 4.350 0.003 0.000 0.194 26 E C 0.676 176.999 176.600 -0.461 0.000 0.997 26 E CA 1.594 57.794 56.400 -0.334 0.000 0.801 26 E CB -0.265 29.093 29.700 -0.571 0.000 0.746 26 E HN 0.461 nan 8.360 nan 0.000 0.450 27 Y N -0.860 119.434 120.300 -0.010 0.000 2.751 27 Y HA 0.255 4.807 4.550 0.002 0.000 0.289 27 Y C -0.112 175.652 175.900 -0.226 0.000 1.110 27 Y CA -0.569 57.500 58.100 -0.051 0.000 1.251 27 Y CB 0.652 39.119 38.460 0.011 0.000 1.178 27 Y HN -0.129 nan 8.280 nan 0.000 0.540 28 V N 0.844 120.612 119.914 -0.244 0.000 2.498 28 V HA 0.377 4.499 4.120 0.003 0.000 0.279 28 V C -0.412 175.453 176.094 -0.381 0.000 1.048 28 V CA -0.280 61.638 62.300 -0.638 0.000 0.967 28 V CB 1.164 32.505 31.823 -0.802 0.000 0.988 28 V HN 0.367 nan 8.190 nan 0.000 0.473 29 Q N 5.467 125.006 119.800 -0.435 0.000 2.257 29 Q HA 0.643 4.985 4.340 0.003 0.000 0.262 29 Q C -1.142 174.705 176.000 -0.254 0.000 0.997 29 Q CA -0.763 54.896 55.803 -0.239 0.000 0.873 29 Q CB 2.545 31.179 28.738 -0.174 0.000 1.312 29 Q HN 0.766 nan 8.270 nan 0.000 0.450 30 L N 1.257 122.404 121.223 -0.125 0.000 2.307 30 L HA 0.522 4.864 4.340 0.003 0.000 0.284 30 L C 0.680 177.603 176.870 0.088 0.000 1.023 30 L CA -0.886 53.918 54.840 -0.060 0.000 0.810 30 L CB 1.106 43.054 42.059 -0.186 0.000 1.231 30 L HN 0.741 nan 8.230 nan 0.000 0.423 31 G N 1.316 110.218 108.800 0.170 0.000 2.554 31 G HA2 0.037 3.999 3.960 0.003 0.000 0.238 31 G HA3 0.037 3.999 3.960 0.003 0.000 0.238 31 G C 0.748 175.691 174.900 0.071 0.000 1.259 31 G CA -0.224 44.933 45.100 0.095 0.000 0.843 31 G HN 0.763 nan 8.290 nan 0.000 0.582 32 R N -0.321 119.960 120.500 -0.364 0.000 2.159 32 R HA -0.091 4.251 4.340 0.003 0.000 0.237 32 R C 2.139 178.334 176.300 -0.175 0.000 1.131 32 R CA 1.483 57.168 56.100 -0.691 0.000 0.982 32 R CB -0.521 29.374 30.300 -0.676 0.000 0.868 32 R HN 0.849 nan 8.270 nan 0.000 0.453 33 H N -1.929 117.153 119.070 0.020 0.000 2.518 33 H HA -0.115 4.443 4.556 0.003 0.000 0.292 33 H C 1.200 176.531 175.328 0.006 0.000 1.068 33 H CA 1.375 57.414 56.048 -0.014 0.000 1.275 33 H CB -0.106 29.595 29.762 -0.101 0.000 1.375 33 H HN 0.199 nan 8.280 nan 0.000 0.563 34 F N 0.465 120.595 119.950 0.299 0.000 2.269 34 F HA -0.110 4.419 4.527 0.003 0.000 0.301 34 F C 2.223 178.179 175.800 0.259 0.000 1.082 34 F CA 0.930 59.094 58.000 0.273 0.000 1.360 34 F CB -0.491 38.678 39.000 0.282 0.000 1.041 34 F HN 0.357 nan 8.300 nan 0.000 0.512 35 G N 0.526 109.629 108.800 0.504 0.000 2.622 35 G HA2 -0.406 3.556 3.960 0.003 0.000 0.307 35 G HA3 -0.406 3.556 3.960 0.003 0.000 0.307 35 G C 1.203 176.264 174.900 0.269 0.000 1.226 35 G CA 0.611 45.927 45.100 0.361 0.000 0.997 35 G HN 0.307 nan 8.290 nan 0.000 0.551 36 R N 0.880 121.484 120.500 0.174 0.000 2.237 36 R HA 0.024 4.366 4.340 0.003 0.000 0.219 36 R C 1.433 177.784 176.300 0.086 0.000 1.080 36 R CA 1.149 57.313 56.100 0.107 0.000 0.995 36 R CB -0.132 30.214 30.300 0.078 0.000 0.875 36 R HN 0.479 nan 8.270 nan 0.000 0.462 37 D N -0.255 120.231 120.400 0.144 0.000 2.340 37 D HA -0.100 4.542 4.640 0.003 0.000 0.220 37 D C 1.247 177.615 176.300 0.114 0.000 1.039 37 D CA 0.293 54.374 54.000 0.135 0.000 0.866 37 D CB 0.017 40.940 40.800 0.203 0.000 0.913 37 D HN 0.182 nan 8.370 nan 0.000 0.523 38 Y N 2.631 122.880 120.300 -0.085 0.000 2.040 38 Y HA -0.307 4.245 4.550 0.003 0.000 0.275 38 Y C 1.832 177.528 175.900 -0.340 0.000 1.171 38 Y CA 1.859 59.757 58.100 -0.337 0.000 1.123 38 Y CB -0.330 37.599 38.460 -0.885 0.000 0.963 38 Y HN -0.145 nan 8.280 nan 0.000 0.493 39 E N 0.035 119.904 120.200 -0.551 0.000 2.058 39 E HA -0.221 4.131 4.350 0.003 0.000 0.194 39 E C 2.343 178.726 176.600 -0.361 0.000 0.997 39 E CA 2.006 58.048 56.400 -0.596 0.000 0.801 39 E CB -0.387 29.084 29.700 -0.381 0.000 0.746 39 E HN 0.648 nan 8.360 nan 0.000 0.450 40 R N 0.008 120.383 120.500 -0.208 0.000 2.092 40 R HA -0.055 4.287 4.340 0.003 0.000 0.231 40 R C 1.933 178.156 176.300 -0.128 0.000 1.119 40 R CA 1.685 57.708 56.100 -0.129 0.000 0.970 40 R CB -0.852 29.411 30.300 -0.062 0.000 0.864 40 R HN 0.185 nan 8.270 nan 0.000 0.440 41 C N 0.665 119.875 119.300 -0.149 0.000 2.457 41 C HA 0.007 4.469 4.460 0.003 0.000 0.278 41 C C 2.645 177.499 174.990 -0.227 0.000 1.309 41 C CA 0.776 59.693 59.018 -0.169 0.000 1.735 41 C CB -0.437 27.151 27.740 -0.252 0.000 1.992 41 C HN 0.628 nan 8.230 nan 0.000 0.493 42 Q N 0.924 120.534 119.800 -0.317 0.000 2.084 42 Q HA -0.073 4.269 4.340 0.003 0.000 0.202 42 Q C 1.927 177.834 176.000 -0.154 0.000 0.978 42 Q CA 1.734 57.361 55.803 -0.292 0.000 0.844 42 Q CB -0.500 27.913 28.738 -0.542 0.000 0.898 42 Q HN 0.657 nan 8.270 nan 0.000 0.426 43 L N -0.506 120.622 121.223 -0.158 0.000 2.156 43 L HA -0.067 4.275 4.340 0.003 0.000 0.208 43 L C 2.477 179.313 176.870 -0.056 0.000 1.095 43 L CA 1.012 55.804 54.840 -0.081 0.000 0.770 43 L CB -0.237 41.766 42.059 -0.095 0.000 0.914 43 L HN 0.162 nan 8.230 nan 0.000 0.439 44 R N -0.713 119.754 120.500 -0.055 0.000 2.115 44 R HA -0.136 4.206 4.340 0.003 0.000 0.230 44 R C 2.113 178.422 176.300 0.014 0.000 1.111 44 R CA 0.842 56.930 56.100 -0.020 0.000 0.976 44 R CB -0.197 30.097 30.300 -0.010 0.000 0.870 44 R HN 0.152 nan 8.270 nan 0.000 0.445 45 L N 1.214 122.455 121.223 0.030 0.000 2.027 45 L HA -0.163 4.179 4.340 0.003 0.000 0.206 45 L C 1.454 178.330 176.870 0.010 0.000 1.074 45 L CA 1.865 56.790 54.840 0.141 0.000 0.745 45 L CB -0.637 41.512 42.059 0.150 0.000 0.898 45 L HN 0.081 nan 8.230 nan 0.000 0.433 46 D N -0.587 119.794 120.400 -0.031 0.000 2.123 46 D HA -0.207 4.434 4.640 0.003 0.000 0.196 46 D C 2.359 178.555 176.300 -0.173 0.000 0.992 46 D CA 1.436 55.368 54.000 -0.114 0.000 0.833 46 D CB -0.094 40.679 40.800 -0.046 0.000 0.954 46 D HN 0.344 nan 8.370 nan 0.000 0.455 47 I N 0.902 121.407 120.570 -0.108 0.000 2.353 47 I HA -0.198 3.974 4.170 0.003 0.000 0.248 47 I C 2.442 178.493 176.117 -0.109 0.000 1.119 47 I CA 0.792 62.037 61.300 -0.091 0.000 1.417 47 I CB -0.123 37.849 38.000 -0.046 0.000 1.078 47 I HN -0.082 nan 8.210 nan 0.000 0.421 48 A N 0.630 123.386 122.820 -0.107 0.000 1.908 48 A HA -0.273 4.049 4.320 0.003 0.000 0.218 48 A C 2.383 179.778 177.584 -0.315 0.000 1.181 48 A CA 1.900 53.890 52.037 -0.078 0.000 0.627 48 A CB -0.519 18.566 19.000 0.141 0.000 0.818 48 A HN 0.335 nan 8.150 nan 0.000 0.445 49 K N -0.347 119.575 120.400 -0.796 0.000 2.026 49 K HA -0.098 4.224 4.320 0.003 0.000 0.208 49 K C 1.866 178.248 176.600 -0.365 0.000 1.048 49 K CA 1.630 57.350 56.287 -0.945 0.000 0.929 49 K CB -0.316 31.531 32.500 -1.089 0.000 0.713 49 K HN 0.222 nan 8.250 nan 0.000 0.439 50 V N 1.354 121.119 119.914 -0.248 0.000 2.332 50 V HA -0.266 3.856 4.120 0.003 0.000 0.248 50 V C 2.488 178.562 176.094 -0.034 0.000 1.055 50 V CA 2.052 64.282 62.300 -0.117 0.000 1.038 50 V CB -0.559 31.206 31.823 -0.095 0.000 0.651 50 V HN 0.354 nan 8.190 nan 0.000 0.450 51 R N -0.252 120.232 120.500 -0.026 0.000 2.083 51 R HA -0.170 4.171 4.340 0.003 0.000 0.237 51 R C 2.022 178.402 176.300 0.133 0.000 1.137 51 R CA 1.759 57.889 56.100 0.051 0.000 0.951 51 R CB -0.905 29.418 30.300 0.037 0.000 0.851 51 R HN 0.359 nan 8.270 nan 0.000 0.434 52 L N 0.395 121.686 121.223 0.113 0.000 2.017 52 L HA -0.138 4.204 4.340 0.003 0.000 0.208 52 L C 2.343 179.463 176.870 0.417 0.000 1.073 52 L CA 2.400 57.389 54.840 0.248 0.000 0.745 52 L CB -1.222 40.898 42.059 0.102 0.000 0.894 52 L HN 0.467 nan 8.230 nan 0.000 0.432 53 S N -0.877 114.948 115.700 0.207 0.000 2.382 53 S HA -0.273 4.199 4.470 0.003 0.000 0.228 53 S C 2.246 176.970 174.600 0.207 0.000 1.027 53 S CA 1.250 59.596 58.200 0.244 0.000 0.991 53 S CB -0.577 62.661 63.200 0.062 0.000 0.823 53 S HN 0.483 nan 8.310 nan 0.000 0.469 54 R N -0.472 120.118 120.500 0.151 0.000 2.081 54 R HA -0.127 4.215 4.340 0.003 0.000 0.235 54 R C 2.192 178.560 176.300 0.113 0.000 1.131 54 R CA 1.687 57.849 56.100 0.103 0.000 0.960 54 R CB -0.603 29.752 30.300 0.091 0.000 0.856 54 R HN 0.671 nan 8.270 nan 0.000 0.436 55 W N 0.611 121.921 121.300 0.017 0.000 2.358 55 W HA -0.064 4.598 4.660 0.003 0.000 0.303 55 W C 1.888 178.272 176.519 -0.225 0.000 1.208 55 W CA 2.014 59.324 57.345 -0.058 0.000 1.274 55 W CB -0.719 28.732 29.460 -0.015 0.000 1.138 55 W HN 0.179 nan 8.180 nan 0.000 0.515 56 G N -0.110 108.543 108.800 -0.245 0.000 2.418 56 G HA2 -0.359 3.603 3.960 0.003 0.000 0.217 56 G HA3 -0.359 3.603 3.960 0.003 0.000 0.217 56 G C 1.261 175.829 174.900 -0.554 0.000 1.158 56 G CA 1.366 45.970 45.100 -0.827 0.000 0.771 56 G HN 0.369 nan 8.290 nan 0.000 0.545 57 E N 1.020 121.071 120.200 -0.248 0.000 2.031 57 E HA -0.008 4.344 4.350 0.003 0.000 0.193 57 E C 2.694 179.157 176.600 -0.228 0.000 0.994 57 E CA 1.631 57.925 56.400 -0.176 0.000 0.800 57 E CB -0.613 29.044 29.700 -0.071 0.000 0.752 57 E HN 0.279 nan 8.360 nan 0.000 0.447 58 A N 0.053 122.721 122.820 -0.253 0.000 1.933 58 A HA -0.110 4.212 4.320 0.003 0.000 0.218 58 A C 2.423 179.817 177.584 -0.316 0.000 1.175 58 A CA 1.561 53.462 52.037 -0.225 0.000 0.628 58 A CB -0.603 18.303 19.000 -0.156 0.000 0.814 58 A HN 0.262 nan 8.150 nan 0.000 0.444 59 V N -0.318 119.239 119.914 -0.595 0.000 3.541 59 V HA -0.019 4.102 4.120 0.003 0.000 0.267 59 V C 0.286 176.156 176.094 -0.374 0.000 1.213 59 V CA 0.978 62.898 62.300 -0.633 0.000 1.149 59 V CB -1.067 29.916 31.823 -1.401 0.000 0.822 59 V HN 0.750 nan 8.190 nan 0.000 0.462 60 Q N -0.840 118.758 119.800 -0.337 0.000 2.460 60 Q HA -0.278 4.064 4.340 0.003 0.000 0.311 60 Q C 0.952 176.863 176.000 -0.149 0.000 1.396 60 Q CA 0.807 56.498 55.803 -0.187 0.000 0.838 60 Q CB -1.897 26.789 28.738 -0.086 0.000 1.140 60 Q HN 0.627 nan 8.270 nan 0.000 0.415 61 I N 0.273 120.615 120.570 -0.381 0.000 2.236 61 I HA -0.323 3.849 4.170 0.003 0.000 0.249 61 I C 1.383 177.527 176.117 0.044 0.000 1.102 61 I CA 2.481 63.516 61.300 -0.443 0.000 1.365 61 I CB 0.026 37.492 38.000 -0.890 0.000 1.051 61 I HN 0.396 nan 8.210 nan 0.000 0.420 62 N N -0.330 118.405 118.700 0.059 0.000 2.398 62 N HA -0.033 4.709 4.740 0.003 0.000 0.188 62 N C 0.794 176.374 175.510 0.118 0.000 1.122 62 N CA 0.592 53.762 53.050 0.201 0.000 0.866 62 N CB 0.206 38.758 38.487 0.108 0.000 0.970 62 N HN 0.402 nan 8.380 nan 0.000 0.462 63 D N -0.605 119.847 120.400 0.087 0.000 2.479 63 D HA -0.020 4.621 4.640 0.003 0.000 0.216 63 D C -0.439 175.874 176.300 0.023 0.000 1.110 63 D CA 0.244 54.249 54.000 0.009 0.000 0.841 63 D CB 0.503 41.297 40.800 -0.011 0.000 1.040 63 D HN 0.122 nan 8.370 nan 0.000 0.505 64 D N 2.017 122.491 120.400 0.124 0.000 2.347 64 D HA 0.079 4.721 4.640 0.003 0.000 0.235 64 D C -1.499 174.847 176.300 0.077 0.000 1.149 64 D CA -1.980 52.050 54.000 0.050 0.000 0.850 64 D CB 2.148 42.947 40.800 -0.002 0.000 1.061 64 D HN -0.078 nan 8.370 nan 0.000 0.487 65 P HA -0.104 nan 4.420 nan 0.000 0.222 65 P C 0.998 178.331 177.300 0.055 0.000 1.147 65 P CA 0.672 63.788 63.100 0.027 0.000 0.790 65 P CB 0.429 32.112 31.700 -0.029 0.000 0.780 66 R N -0.884 119.553 120.500 -0.106 0.000 2.152 66 R HA -0.017 4.325 4.340 0.003 0.000 0.232 66 R C 1.996 178.231 176.300 -0.109 0.000 1.117 66 R CA 1.041 57.037 56.100 -0.173 0.000 0.981 66 R CB -0.904 29.188 30.300 -0.347 0.000 0.870 66 R HN 0.271 nan 8.270 nan 0.000 0.451 67 F N -1.217 118.795 119.950 0.103 0.000 2.811 67 F HA 0.032 4.560 4.527 0.003 0.000 0.301 67 F C 0.899 176.578 175.800 -0.200 0.000 1.151 67 F CA 0.313 58.293 58.000 -0.034 0.000 1.412 67 F CB 0.222 39.143 39.000 -0.131 0.000 1.113 67 F HN 0.113 nan 8.300 nan 0.000 0.579 68 H N -1.468 117.692 119.070 0.150 0.000 2.672 68 H HA 0.164 4.722 4.556 0.003 0.000 0.277 68 H C 0.472 175.842 175.328 0.070 0.000 1.074 68 H CA -0.251 55.859 56.048 0.104 0.000 1.173 68 H CB 0.296 30.103 29.762 0.076 0.000 1.558 68 H HN -0.036 nan 8.280 nan 0.000 0.539 69 S N -1.081 114.697 115.700 0.130 0.000 2.501 69 S HA 0.288 4.760 4.470 0.003 0.000 0.301 69 S C 1.044 175.684 174.600 0.066 0.000 1.096 69 S CA -0.660 57.592 58.200 0.085 0.000 1.063 69 S CB 2.187 65.426 63.200 0.064 0.000 1.042 69 S HN 0.095 nan 8.310 nan 0.000 0.494 70 S N 1.491 117.221 115.700 0.051 0.000 2.399 70 S HA 0.080 4.551 4.470 0.003 0.000 0.231 70 S C 0.986 175.607 174.600 0.035 0.000 1.022 70 S CA 1.114 59.337 58.200 0.038 0.000 0.983 70 S CB -0.310 62.907 63.200 0.028 0.000 0.803 70 S HN 1.121 nan 8.310 nan 0.000 0.480 71 A N 2.358 125.200 122.820 0.035 0.000 2.893 71 A HA 0.517 4.839 4.320 0.003 0.000 0.333 71 A C -2.651 174.953 177.584 0.033 0.000 1.152 71 A CA -1.511 50.544 52.037 0.030 0.000 0.782 71 A CB 0.331 19.344 19.000 0.022 0.000 1.108 71 A HN 0.141 nan 8.150 nan 0.000 0.469 72 P HA 0.250 nan 4.420 nan 0.000 0.269 72 P C 0.496 177.813 177.300 0.028 0.000 1.215 72 P CA -0.072 63.053 63.100 0.040 0.000 0.780 72 P CB 1.147 32.889 31.700 0.069 0.000 0.898 73 I N -0.772 119.808 120.570 0.016 0.000 3.039 73 I HA 0.069 4.241 4.170 0.003 0.000 0.270 73 I C 1.120 177.241 176.117 0.007 0.000 1.150 73 I CA 0.207 61.512 61.300 0.009 0.000 1.448 73 I CB -0.129 37.871 38.000 0.001 0.000 1.197 73 I HN 0.295 nan 8.210 nan 0.000 0.450 74 D N 1.995 122.397 120.400 0.003 0.000 2.417 74 D HA -0.036 4.606 4.640 0.003 0.000 0.250 74 D C 0.803 177.107 176.300 0.008 0.000 1.166 74 D CA 0.322 54.320 54.000 -0.004 0.000 0.881 74 D CB 1.550 42.343 40.800 -0.012 0.000 1.164 74 D HN -0.060 nan 8.370 nan 0.000 0.467 75 K N 1.107 121.501 120.400 -0.011 0.000 2.063 75 K HA -0.128 4.194 4.320 0.003 0.000 0.208 75 K C 2.072 178.665 176.600 -0.012 0.000 1.048 75 K CA 1.024 57.305 56.287 -0.010 0.000 0.928 75 K CB -0.145 32.340 32.500 -0.025 0.000 0.713 75 K HN 0.193 nan 8.250 nan 0.000 0.442 76 S N -0.285 115.369 115.700 -0.076 0.000 2.383 76 S HA -0.116 4.356 4.470 0.003 0.000 0.229 76 S C 1.861 176.535 174.600 0.124 0.000 1.030 76 S CA 1.354 59.447 58.200 -0.178 0.000 1.002 76 S CB -0.165 62.679 63.200 -0.594 0.000 0.829 76 S HN 0.069 nan 8.310 nan 0.000 0.467 77 V N 1.369 121.421 119.914 0.230 0.000 2.488 77 V HA -0.135 3.987 4.120 0.003 0.000 0.246 77 V C 2.337 178.588 176.094 0.260 0.000 1.046 77 V CA 1.315 63.852 62.300 0.395 0.000 1.053 77 V CB -0.712 31.243 31.823 0.220 0.000 0.679 77 V HN 0.452 nan 8.190 nan 0.000 0.458 78 Q N -0.174 119.712 119.800 0.143 0.000 2.096 78 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 78 Q C 2.331 178.387 176.000 0.093 0.000 0.982 78 Q CA 1.745 57.606 55.803 0.096 0.000 0.850 78 Q CB -0.314 28.457 28.738 0.054 0.000 0.901 78 Q HN 0.513 nan 8.270 nan 0.000 0.422 79 L N 0.172 121.453 121.223 0.096 0.000 1.989 79 L HA -0.243 4.099 4.340 0.003 0.000 0.211 79 L C 2.519 179.452 176.870 0.105 0.000 1.071 79 L CA 1.308 56.198 54.840 0.083 0.000 0.749 79 L CB -0.617 41.484 42.059 0.069 0.000 0.890 79 L HN 0.230 nan 8.230 nan 0.000 0.431 80 A N -0.220 122.730 122.820 0.217 0.000 1.917 80 A HA -0.322 4.000 4.320 0.003 0.000 0.219 80 A C 2.347 179.981 177.584 0.083 0.000 1.182 80 A CA 2.351 54.504 52.037 0.193 0.000 0.633 80 A CB -0.567 18.722 19.000 0.483 0.000 0.819 80 A HN 0.379 nan 8.150 nan 0.000 0.448 81 K N -0.528 119.946 120.400 0.123 0.000 2.057 81 K HA -0.125 4.197 4.320 0.003 0.000 0.207 81 K C 2.369 178.967 176.600 -0.002 0.000 1.049 81 K CA 1.575 57.903 56.287 0.069 0.000 0.931 81 K CB -0.258 32.293 32.500 0.086 0.000 0.714 81 K HN 0.418 nan 8.250 nan 0.000 0.440 82 S N 0.311 116.005 115.700 -0.010 0.000 2.356 82 S HA -0.108 4.364 4.470 0.003 0.000 0.223 82 S C 1.909 176.426 174.600 -0.139 0.000 1.032 82 S CA 1.296 59.465 58.200 -0.052 0.000 1.005 82 S CB -0.276 62.910 63.200 -0.022 0.000 0.867 82 S HN 0.358 nan 8.310 nan 0.000 0.449 83 I N 0.784 121.257 120.570 -0.162 0.000 2.179 83 I HA -0.121 4.051 4.170 0.003 0.000 0.242 83 I C 2.343 178.207 176.117 -0.421 0.000 1.088 83 I CA 1.004 62.093 61.300 -0.352 0.000 1.357 83 I CB -0.300 37.568 38.000 -0.221 0.000 1.051 83 I HN 0.202 nan 8.210 nan 0.000 0.409 84 V N 0.414 120.196 119.914 -0.220 0.000 2.548 84 V HA -0.234 3.888 4.120 0.003 0.000 0.249 84 V C 2.285 178.309 176.094 -0.118 0.000 1.055 84 V CA 1.748 63.968 62.300 -0.134 0.000 1.065 84 V CB -0.406 31.401 31.823 -0.026 0.000 0.681 84 V HN 0.416 nan 8.190 nan 0.000 0.462 85 E N -0.370 119.759 120.200 -0.119 0.000 2.077 85 E HA -0.273 4.079 4.350 0.003 0.000 0.193 85 E C 2.214 178.730 176.600 -0.140 0.000 0.989 85 E CA 1.435 57.770 56.400 -0.107 0.000 0.800 85 E CB -0.075 29.570 29.700 -0.091 0.000 0.746 85 E HN 0.628 nan 8.360 nan 0.000 0.452 86 E N 0.517 120.570 120.200 -0.246 0.000 2.110 86 E HA -0.180 4.172 4.350 0.003 0.000 0.193 86 E C 2.018 178.463 176.600 -0.259 0.000 0.988 86 E CA 0.712 56.934 56.400 -0.298 0.000 0.804 86 E CB 0.025 29.437 29.700 -0.481 0.000 0.745 86 E HN 0.231 nan 8.360 nan 0.000 0.458 87 I N 0.476 120.859 120.570 -0.311 0.000 2.226 87 I HA -0.271 3.901 4.170 0.003 0.000 0.245 87 I C 2.087 178.276 176.117 0.120 0.000 1.100 87 I CA 0.458 61.726 61.300 -0.053 0.000 1.374 87 I CB -0.123 37.888 38.000 0.018 0.000 1.057 87 I HN 0.217 nan 8.210 nan 0.000 0.413 88 L N -0.129 121.139 121.223 0.074 0.000 2.046 88 L HA -0.186 4.156 4.340 0.003 0.000 0.208 88 L C 2.306 179.240 176.870 0.107 0.000 1.077 88 L CA 1.723 56.632 54.840 0.115 0.000 0.747 88 L CB -1.081 40.989 42.059 0.018 0.000 0.896 88 L HN 0.184 nan 8.230 nan 0.000 0.432 89 L N -1.305 119.942 121.223 0.041 0.000 2.131 89 L HA -0.180 4.162 4.340 0.003 0.000 0.210 89 L C 2.379 179.278 176.870 0.047 0.000 1.092 89 L CA 1.187 56.055 54.840 0.047 0.000 0.759 89 L CB -1.150 40.920 42.059 0.019 0.000 0.903 89 L HN 0.201 nan 8.230 nan 0.000 0.435 90 L N -1.605 119.637 121.223 0.032 0.000 2.046 90 L HA -0.169 4.173 4.340 0.003 0.000 0.208 90 L C 2.298 179.100 176.870 -0.113 0.000 1.077 90 L CA 1.699 56.520 54.840 -0.033 0.000 0.747 90 L CB -0.601 41.431 42.059 -0.045 0.000 0.896 90 L HN 0.125 nan 8.230 nan 0.000 0.432 91 F N -0.267 119.657 119.950 -0.043 0.000 2.186 91 F HA -0.177 4.353 4.527 0.004 0.000 0.299 91 F C 2.531 178.201 175.800 -0.216 0.000 1.090 91 F CA 1.310 59.252 58.000 -0.097 0.000 1.307 91 F CB -0.271 38.679 39.000 -0.083 0.000 1.019 91 F HN 0.179 nan 8.300 nan 0.000 0.489 92 E N 0.324 120.551 120.200 0.045 0.000 2.058 92 E HA -0.233 4.119 4.350 0.003 0.000 0.194 92 E C 2.320 178.868 176.600 -0.086 0.000 0.997 92 E CA 1.867 58.252 56.400 -0.025 0.000 0.801 92 E CB -0.545 29.209 29.700 0.089 0.000 0.746 92 E HN 0.162 nan 8.360 nan 0.000 0.450 93 S N -0.644 115.030 115.700 -0.043 0.000 2.383 93 S HA -0.055 4.417 4.470 0.003 0.000 0.227 93 S C 2.097 176.656 174.600 -0.068 0.000 1.026 93 S CA 1.343 59.519 58.200 -0.040 0.000 0.981 93 S CB -0.507 62.691 63.200 -0.004 0.000 0.818 93 S HN 0.416 nan 8.310 nan 0.000 0.472 94 A N 0.924 123.683 122.820 -0.101 0.000 1.933 94 A HA -0.091 4.231 4.320 0.003 0.000 0.218 94 A C 2.204 179.647 177.584 -0.236 0.000 1.175 94 A CA 1.583 53.576 52.037 -0.074 0.000 0.628 94 A CB -0.826 18.194 19.000 0.034 0.000 0.814 94 A HN 0.713 nan 8.150 nan 0.000 0.444 95 Q N -0.325 119.120 119.800 -0.591 0.000 2.124 95 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 95 Q C 2.058 177.930 176.000 -0.212 0.000 0.977 95 Q CA 1.674 57.076 55.803 -0.668 0.000 0.850 95 Q CB -0.166 28.088 28.738 -0.805 0.000 0.901 95 Q HN 0.648 nan 8.270 nan 0.000 0.429 96 K N -0.255 120.060 120.400 -0.142 0.000 2.026 96 K HA -0.111 4.211 4.320 0.003 0.000 0.208 96 K C 2.233 178.843 176.600 0.016 0.000 1.048 96 K CA 1.648 57.902 56.287 -0.054 0.000 0.929 96 K CB -0.200 32.268 32.500 -0.053 0.000 0.713 96 K HN 0.133 nan 8.250 nan 0.000 0.439 97 T N 0.688 115.264 114.554 0.037 0.000 2.684 97 T HA -0.192 4.160 4.350 0.003 0.000 0.267 97 T C 2.054 176.867 174.700 0.188 0.000 1.036 97 T CA 1.816 63.975 62.100 0.099 0.000 1.148 97 T CB -0.340 68.588 68.868 0.099 0.000 0.863 97 T HN 0.286 nan 8.240 nan 0.000 0.436 98 S N 0.597 116.440 115.700 0.238 0.000 2.359 98 S HA -0.173 4.299 4.470 0.003 0.000 0.224 98 S C 2.051 176.875 174.600 0.373 0.000 1.035 98 S CA 1.634 60.086 58.200 0.420 0.000 1.018 98 S CB -0.243 63.264 63.200 0.510 0.000 0.876 98 S HN 0.393 nan 8.310 nan 0.000 0.448 99 K N 0.507 121.036 120.400 0.215 0.000 2.063 99 K HA 0.028 4.349 4.320 0.003 0.000 0.208 99 K C 2.527 179.197 176.600 0.116 0.000 1.048 99 K CA 1.347 57.723 56.287 0.147 0.000 0.928 99 K CB -0.129 32.411 32.500 0.065 0.000 0.713 99 K HN 0.331 nan 8.250 nan 0.000 0.442 100 R N -1.053 119.512 120.500 0.110 0.000 2.120 100 R HA -0.164 4.178 4.340 0.003 0.000 0.234 100 R C 2.135 178.482 176.300 0.079 0.000 1.123 100 R CA 1.494 57.639 56.100 0.075 0.000 0.975 100 R CB -0.329 30.012 30.300 0.068 0.000 0.866 100 R HN 0.300 nan 8.270 nan 0.000 0.446 101 Y N 1.939 122.245 120.300 0.010 0.000 2.163 101 Y HA -0.162 4.390 4.550 0.003 0.000 0.288 101 Y C 1.922 177.732 175.900 -0.150 0.000 1.136 101 Y CA 1.556 59.611 58.100 -0.076 0.000 1.147 101 Y CB 0.081 38.489 38.460 -0.087 0.000 0.987 101 Y HN 0.023 nan 8.280 nan 0.000 0.509 102 E N -0.443 119.774 120.200 0.029 0.000 2.204 102 E HA -0.204 4.148 4.350 0.003 0.000 0.195 102 E C 1.896 178.452 176.600 -0.074 0.000 0.990 102 E CA 0.925 57.304 56.400 -0.034 0.000 0.821 102 E CB -0.203 29.565 29.700 0.113 0.000 0.750 102 E HN 0.337 nan 8.360 nan 0.000 0.477 103 L N -0.036 121.154 121.223 -0.055 0.000 2.141 103 L HA -0.081 4.261 4.340 0.003 0.000 0.209 103 L C 2.018 178.826 176.870 -0.102 0.000 1.094 103 L CA 1.242 56.048 54.840 -0.057 0.000 0.763 103 L CB 0.088 42.129 42.059 -0.031 0.000 0.908 103 L HN -0.001 nan 8.230 nan 0.000 0.437 104 V N -1.557 118.254 119.914 -0.172 0.000 3.570 104 V HA 0.423 4.544 4.120 0.003 0.000 0.257 104 V C 1.126 177.061 176.094 -0.265 0.000 1.272 104 V CA 0.403 62.588 62.300 -0.192 0.000 1.079 104 V CB 0.525 32.243 31.823 -0.175 0.000 0.829 104 V HN 0.288 nan 8.190 nan 0.000 0.454 105 A N 1.177 123.754 122.820 -0.406 0.000 2.351 105 A HA 0.498 4.820 4.320 0.003 0.000 0.257 105 A C -0.255 177.193 177.584 -0.227 0.000 1.087 105 A CA 0.006 51.782 52.037 -0.436 0.000 0.798 105 A CB 0.157 18.700 19.000 -0.760 0.000 1.033 105 A HN 0.634 nan 8.150 nan 0.000 0.488 106 D N 0.278 120.582 120.400 -0.159 0.000 2.340 106 D HA 0.297 4.939 4.640 0.003 0.000 0.251 106 D C 0.696 176.957 176.300 -0.065 0.000 1.080 106 D CA -0.617 53.328 54.000 -0.092 0.000 0.971 106 D CB 0.427 41.188 40.800 -0.065 0.000 1.137 106 D HN 0.322 nan 8.370 nan 0.000 0.475 107 Q N -0.155 119.620 119.800 -0.042 0.000 2.248 107 Q HA -0.250 4.092 4.340 0.003 0.000 0.208 107 Q C 1.777 177.766 176.000 -0.018 0.000 0.984 107 Q CA 1.388 57.177 55.803 -0.024 0.000 0.875 107 Q CB -0.341 28.386 28.738 -0.018 0.000 0.910 107 Q HN 0.757 nan 8.270 nan 0.000 0.433 108 Q N 0.419 120.207 119.800 -0.020 0.000 2.124 108 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 108 Q C 0.439 176.430 176.000 -0.015 0.000 0.977 108 Q CA 1.364 57.156 55.803 -0.019 0.000 0.850 108 Q CB 0.236 28.969 28.738 -0.009 0.000 0.901 108 Q HN 0.308 nan 8.270 nan 0.000 0.429 109 D N -0.305 120.112 120.400 0.028 0.000 2.328 109 D HA 0.049 4.691 4.640 0.003 0.000 0.221 109 D C 0.735 177.122 176.300 0.146 0.000 1.072 109 D CA 0.324 54.401 54.000 0.130 0.000 0.850 109 D CB 0.431 41.386 40.800 0.258 0.000 0.922 109 D HN 0.321 nan 8.370 nan 0.000 0.516 110 L N 0.423 121.691 121.223 0.074 0.000 2.728 110 L HA 0.163 4.505 4.340 0.003 0.000 0.238 110 L C 0.190 177.150 176.870 0.150 0.000 1.143 110 L CA -0.069 54.868 54.840 0.162 0.000 0.937 110 L CB 0.888 43.001 42.059 0.089 0.000 1.225 110 L HN -0.240 nan 8.230 nan 0.000 0.507 111 V N 1.539 121.460 119.914 0.012 0.000 2.614 111 V HA 0.149 4.271 4.120 0.003 0.000 0.291 111 V C 0.367 176.371 176.094 -0.150 0.000 1.049 111 V CA -0.408 61.839 62.300 -0.087 0.000 1.038 111 V CB 1.339 33.063 31.823 -0.166 0.000 0.980 111 V HN 0.090 nan 8.190 nan 0.000 0.481 112 V N 2.157 121.970 119.914 -0.169 0.000 2.960 112 V HA 0.672 4.794 4.120 0.003 0.000 0.315 112 V C -0.565 175.331 176.094 -0.329 0.000 1.087 112 V CA -1.084 61.080 62.300 -0.226 0.000 0.982 112 V CB 1.821 33.580 31.823 -0.108 0.000 1.039 112 V HN 0.520 nan 8.190 nan 0.000 0.437 113 F N 1.015 120.793 119.950 -0.288 0.000 2.429 113 F HA 0.473 5.002 4.527 0.003 0.000 0.348 113 F C 0.981 176.646 175.800 -0.226 0.000 1.109 113 F CA 0.184 57.933 58.000 -0.418 0.000 1.232 113 F CB 0.763 39.090 39.000 -1.121 0.000 1.157 113 F HN 0.623 nan 8.300 nan 0.000 0.564 114 E N 1.031 121.282 120.200 0.085 0.000 2.232 114 E HA 0.101 4.453 4.350 0.003 0.000 0.265 114 E C 0.003 176.694 176.600 0.151 0.000 1.001 114 E CA -0.721 55.734 56.400 0.092 0.000 0.870 114 E CB 1.009 30.748 29.700 0.066 0.000 1.175 114 E HN 0.522 nan 8.360 nan 0.000 0.407 115 D N 1.222 121.688 120.400 0.110 0.000 2.149 115 D HA -0.202 4.440 4.640 0.003 0.000 0.198 115 D C 1.632 177.978 176.300 0.078 0.000 0.990 115 D CA 1.413 55.457 54.000 0.073 0.000 0.839 115 D CB -0.017 40.822 40.800 0.064 0.000 0.948 115 D HN 0.440 nan 8.370 nan 0.000 0.460 116 K N 0.479 120.928 120.400 0.083 0.000 2.360 116 K HA -0.128 4.194 4.320 0.003 0.000 0.201 116 K C 0.882 177.537 176.600 0.092 0.000 1.046 116 K CA 1.168 57.498 56.287 0.071 0.000 0.945 116 K CB 0.004 32.540 32.500 0.059 0.000 0.750 116 K HN -0.007 nan 8.250 nan 0.000 0.464 117 D N 0.967 121.459 120.400 0.153 0.000 2.269 117 D HA -0.009 4.633 4.640 0.003 0.000 0.208 117 D C 0.752 177.164 176.300 0.187 0.000 0.963 117 D CA 0.707 54.827 54.000 0.201 0.000 0.864 117 D CB -0.064 40.917 40.800 0.302 0.000 0.936 117 D HN 0.289 nan 8.370 nan 0.000 0.505 118 M N 1.570 121.251 119.600 0.136 0.000 2.252 118 M HA -0.007 4.474 4.480 0.003 0.000 0.333 118 M C 0.789 177.060 176.300 -0.049 0.000 1.111 118 M CA -0.022 55.232 55.300 -0.077 0.000 1.140 118 M CB 0.717 33.161 32.600 -0.260 0.000 1.538 118 M HN -0.120 nan 8.290 nan 0.000 0.448 119 K N 3.248 123.602 120.400 -0.076 0.000 2.508 119 K HA 0.001 4.323 4.320 0.003 0.000 0.273 119 K C -2.260 174.311 176.600 -0.047 0.000 0.964 119 K CA -0.806 55.452 56.287 -0.048 0.000 0.948 119 K CB -0.133 32.331 32.500 -0.059 0.000 0.917 119 K HN 0.270 nan 8.250 nan 0.000 0.512 120 P HA -0.106 nan 4.420 nan 0.000 0.218 120 P C 1.163 178.445 177.300 -0.031 0.000 1.149 120 P CA 1.146 64.232 63.100 -0.023 0.000 0.817 120 P CB 0.061 31.753 31.700 -0.013 0.000 0.785 121 I N -0.987 119.560 120.570 -0.038 0.000 2.333 121 I HA -0.079 4.093 4.170 0.003 0.000 0.246 121 I C 2.436 178.520 176.117 -0.055 0.000 1.106 121 I CA 1.428 62.703 61.300 -0.041 0.000 1.411 121 I CB -0.899 37.079 38.000 -0.037 0.000 1.082 121 I HN -0.026 nan 8.210 nan 0.000 0.420 122 G N 0.447 109.198 108.800 -0.083 0.000 2.418 122 G HA2 -0.305 3.657 3.960 0.003 0.000 0.217 122 G HA3 -0.305 3.657 3.960 0.003 0.000 0.217 122 G C 1.694 176.535 174.900 -0.098 0.000 1.158 122 G CA 0.739 45.767 45.100 -0.120 0.000 0.771 122 G HN 0.179 nan 8.290 nan 0.000 0.545 123 R N 1.066 121.516 120.500 -0.084 0.000 2.091 123 R HA 0.034 4.376 4.340 0.003 0.000 0.238 123 R C 2.719 179.029 176.300 0.016 0.000 1.136 123 R CA 1.963 58.042 56.100 -0.034 0.000 0.959 123 R CB -0.743 29.541 30.300 -0.026 0.000 0.856 123 R HN 0.258 nan 8.270 nan 0.000 0.437 124 A N -0.027 122.788 122.820 -0.009 0.000 1.897 124 A HA -0.038 4.284 4.320 0.003 0.000 0.215 124 A C 1.943 179.516 177.584 -0.020 0.000 1.181 124 A CA 0.998 53.027 52.037 -0.013 0.000 0.620 124 A CB -0.488 18.500 19.000 -0.020 0.000 0.821 124 A HN 0.288 nan 8.150 nan 0.000 0.443 125 L N -0.515 120.694 121.223 -0.023 0.000 2.046 125 L HA -0.154 4.188 4.340 0.003 0.000 0.208 125 L C 2.332 179.186 176.870 -0.026 0.000 1.077 125 L CA 2.423 57.244 54.840 -0.032 0.000 0.747 125 L CB -1.459 40.576 42.059 -0.039 0.000 0.896 125 L HN 0.699 nan 8.230 nan 0.000 0.432 126 H N -0.370 118.637 119.070 -0.104 0.000 2.319 126 H HA -0.184 4.374 4.556 0.003 0.000 0.299 126 H C 2.528 177.803 175.328 -0.089 0.000 1.092 126 H CA 2.161 58.142 56.048 -0.111 0.000 1.302 126 H CB 0.051 29.733 29.762 -0.134 0.000 1.373 126 H HN 0.157 nan 8.280 nan 0.000 0.497 127 R N 0.110 120.534 120.500 -0.127 0.000 2.081 127 R HA -0.134 4.207 4.340 0.003 0.000 0.235 127 R C 2.613 178.820 176.300 -0.155 0.000 1.131 127 R CA 1.616 57.622 56.100 -0.157 0.000 0.960 127 R CB -0.176 30.091 30.300 -0.056 0.000 0.856 127 R HN 0.340 nan 8.270 nan 0.000 0.436 128 R N 0.066 120.499 120.500 -0.111 0.000 2.081 128 R HA -0.129 4.212 4.340 0.003 0.000 0.235 128 R C 1.973 178.204 176.300 -0.115 0.000 1.131 128 R CA 1.203 57.246 56.100 -0.094 0.000 0.960 128 R CB -0.137 30.123 30.300 -0.067 0.000 0.856 128 R HN 0.148 nan 8.270 nan 0.000 0.436 129 L N 1.302 122.440 121.223 -0.141 0.000 2.072 129 L HA -0.055 4.287 4.340 0.003 0.000 0.205 129 L C 2.223 178.978 176.870 -0.191 0.000 1.079 129 L CA 1.705 56.455 54.840 -0.150 0.000 0.752 129 L CB -0.637 41.339 42.059 -0.138 0.000 0.906 129 L HN 0.115 nan 8.230 nan 0.000 0.436 130 K N -0.408 119.826 120.400 -0.276 0.000 2.002 130 K HA -0.192 4.130 4.320 0.003 0.000 0.209 130 K C 1.729 178.225 176.600 -0.175 0.000 1.048 130 K CA 1.692 57.817 56.287 -0.269 0.000 0.930 130 K CB -0.129 32.144 32.500 -0.379 0.000 0.714 130 K HN 0.263 nan 8.250 nan 0.000 0.438 131 D N 0.903 121.214 120.400 -0.149 0.000 2.117 131 D HA -0.169 4.473 4.640 0.003 0.000 0.197 131 D C 1.777 178.027 176.300 -0.083 0.000 0.987 131 D CA 0.656 54.596 54.000 -0.101 0.000 0.829 131 D CB -0.262 40.488 40.800 -0.084 0.000 0.961 131 D HN 0.033 nan 8.370 nan 0.000 0.460 132 L N 0.859 122.030 121.223 -0.087 0.000 2.013 132 L HA -0.166 4.176 4.340 0.003 0.000 0.212 132 L C 2.306 179.138 176.870 -0.064 0.000 1.073 132 L CA 1.622 56.420 54.840 -0.070 0.000 0.753 132 L CB -0.687 41.328 42.059 -0.073 0.000 0.890 132 L HN 0.111 nan 8.230 nan 0.000 0.432 133 V N -3.202 116.662 119.914 -0.083 0.000 2.591 133 V HA -0.116 4.006 4.120 0.003 0.000 0.249 133 V C 2.327 178.386 176.094 -0.058 0.000 1.053 133 V CA 1.757 64.014 62.300 -0.072 0.000 1.068 133 V CB -0.529 31.231 31.823 -0.105 0.000 0.689 133 V HN 0.477 nan 8.190 nan 0.000 0.462 134 S N 0.404 116.063 115.700 -0.069 0.000 2.374 134 S HA -0.181 4.291 4.470 0.003 0.000 0.227 134 S C 2.057 176.637 174.600 -0.033 0.000 1.037 134 S CA 2.194 60.362 58.200 -0.052 0.000 1.024 134 S CB -0.418 62.747 63.200 -0.059 0.000 0.861 134 S HN 0.685 nan 8.310 nan 0.000 0.456 135 R N 0.661 121.141 120.500 -0.034 0.000 2.073 135 R HA 0.034 4.376 4.340 0.003 0.000 0.234 135 R C 2.627 178.919 176.300 -0.013 0.000 1.134 135 R CA 1.182 57.268 56.100 -0.024 0.000 0.952 135 R CB -0.263 30.020 30.300 -0.027 0.000 0.850 135 R HN 0.325 nan 8.270 nan 0.000 0.433 136 R N 0.351 120.844 120.500 -0.011 0.000 2.096 136 R HA -0.055 4.287 4.340 0.003 0.000 0.235 136 R C 0.475 176.791 176.300 0.027 0.000 1.127 136 R CA 0.738 56.842 56.100 0.006 0.000 0.968 136 R CB -0.038 30.271 30.300 0.016 0.000 0.861 136 R HN 0.123 nan 8.270 nan 0.000 0.440 137 Q N 2.097 121.910 119.800 0.020 0.000 2.281 137 Q HA 0.039 4.381 4.340 0.003 0.000 0.267 137 Q C -0.395 175.625 176.000 0.033 0.000 1.053 137 Q CA 0.368 56.192 55.803 0.035 0.000 0.905 137 Q CB 0.928 29.668 28.738 0.002 0.000 1.195 137 Q HN 0.076 nan 8.270 nan 0.000 0.398 138 K N 2.478 122.912 120.400 0.055 0.000 2.524 138 K HA -0.090 4.232 4.320 0.003 0.000 0.279 138 K C -0.189 176.435 176.600 0.039 0.000 0.993 138 K CA -0.037 56.279 56.287 0.048 0.000 1.030 138 K CB 0.561 33.103 32.500 0.070 0.000 0.891 138 K HN 0.409 nan 8.250 nan 0.000 0.488 139 Q N 1.273 121.091 119.800 0.030 0.000 2.395 139 Q HA -0.011 4.331 4.340 0.003 0.000 0.271 139 Q C -0.325 175.692 176.000 0.028 0.000 1.026 139 Q CA 0.593 56.410 55.803 0.023 0.000 0.900 139 Q CB 1.008 29.756 28.738 0.018 0.000 1.266 139 Q HN 0.526 nan 8.270 nan 0.000 0.430 140 T N 1.406 115.974 114.554 0.024 0.000 2.775 140 T HA 0.092 4.444 4.350 0.003 0.000 0.281 140 T C 0.775 175.493 174.700 0.030 0.000 0.908 140 T CA 0.067 62.184 62.100 0.028 0.000 1.123 140 T CB -0.013 68.872 68.868 0.029 0.000 0.879 140 T HN 0.576 nan 8.240 nan 0.000 0.547 141 S N 4.430 120.150 115.700 0.033 0.000 2.414 141 S HA 0.089 4.560 4.470 0.003 0.000 0.227 141 S C 0.701 175.319 174.600 0.030 0.000 1.022 141 S CA -0.059 58.160 58.200 0.032 0.000 0.958 141 S CB -0.172 63.050 63.200 0.036 0.000 0.797 141 S HN 0.582 nan 8.310 nan 0.000 0.493 142 L N 2.460 123.702 121.223 0.031 0.000 2.615 142 L HA 0.076 4.418 4.340 0.003 0.000 0.284 142 L C 0.741 177.631 176.870 0.033 0.000 1.237 142 L CA -0.093 54.764 54.840 0.029 0.000 0.905 142 L CB -0.824 41.250 42.059 0.025 0.000 1.149 142 L HN 0.141 nan 8.230 nan 0.000 0.499 143 A N 4.540 127.377 122.820 0.029 0.000 2.483 143 A HA 0.148 4.470 4.320 0.003 0.000 0.238 143 A C 0.561 178.168 177.584 0.038 0.000 1.070 143 A CA -0.326 51.728 52.037 0.028 0.000 0.770 143 A CB -0.047 18.966 19.000 0.021 0.000 1.008 143 A HN 0.708 nan 8.150 nan 0.000 0.497 144 K N 0.970 121.391 120.400 0.035 0.000 2.382 144 K HA 0.168 4.490 4.320 0.003 0.000 0.275 144 K C -0.174 176.441 176.600 0.024 0.000 1.009 144 K CA 0.341 56.653 56.287 0.043 0.000 0.970 144 K CB 0.285 32.783 32.500 -0.003 0.000 0.934 144 K HN 0.672 nan 8.250 nan 0.000 0.479 145 K N 0.873 121.312 120.400 0.064 0.000 2.139 145 K HA 0.216 4.538 4.320 0.003 0.000 0.243 145 K C -0.510 176.071 176.600 -0.032 0.000 0.983 145 K CA -0.738 55.588 56.287 0.065 0.000 0.890 145 K CB 1.590 34.184 32.500 0.156 0.000 1.090 145 K HN 0.689 nan 8.250 nan 0.000 0.445 146 T N -1.587 112.986 114.554 0.032 0.000 2.875 146 T HA 0.593 4.945 4.350 0.003 0.000 0.284 146 T C 0.048 174.845 174.700 0.161 0.000 0.995 146 T CA -1.085 61.020 62.100 0.009 0.000 1.060 146 T CB 1.422 70.308 68.868 0.031 0.000 0.967 146 T HN 0.557 nan 8.240 nan 0.000 0.476 147 A N 4.116 126.983 122.820 0.078 0.000 2.462 147 A HA 0.576 4.897 4.320 0.003 0.000 0.243 147 A C 0.167 177.919 177.584 0.280 0.000 1.076 147 A CA -0.707 51.426 52.037 0.160 0.000 0.773 147 A CB -0.115 18.926 19.000 0.069 0.000 1.010 147 A HN 0.987 nan 8.150 nan 0.000 0.493 148 W N -0.950 120.391 121.300 0.069 0.000 3.074 148 W HA 0.683 5.344 4.660 0.002 0.000 0.332 148 W C -0.989 175.530 176.519 -0.000 0.000 1.253 148 W CA -0.770 56.606 57.345 0.051 0.000 1.180 148 W CB 1.212 30.713 29.460 0.068 0.000 1.445 148 W HN 1.081 nan 8.180 nan 0.000 0.573 149 A N 2.493 125.297 122.820 -0.027 0.000 2.342 149 A HA 0.761 5.083 4.320 0.003 0.000 0.323 149 A C -1.235 176.080 177.584 -0.449 0.000 1.125 149 A CA -0.948 50.820 52.037 -0.448 0.000 0.785 149 A CB 1.310 19.921 19.000 -0.648 0.000 1.221 149 A HN 0.624 nan 8.150 nan 0.000 0.463 150 L N 2.373 123.344 121.223 -0.419 0.000 2.281 150 L HA 0.270 4.612 4.340 0.003 0.000 0.285 150 L C -0.079 176.710 176.870 -0.134 0.000 1.074 150 L CA 0.038 54.811 54.840 -0.112 0.000 0.817 150 L CB 0.502 42.585 42.059 0.040 0.000 1.168 150 L HN 0.936 nan 8.230 nan 0.000 0.434 151 Y N 0.175 120.488 120.300 0.022 0.000 2.481 151 Y HA 0.094 4.646 4.550 0.003 0.000 0.258 151 Y C 0.746 176.476 175.900 -0.284 0.000 1.103 151 Y CA -0.550 57.433 58.100 -0.195 0.000 1.287 151 Y CB 0.580 38.585 38.460 -0.758 0.000 1.108 151 Y HN 0.583 nan 8.280 nan 0.000 0.529 152 D N -1.167 119.172 120.400 -0.101 0.000 2.552 152 D HA 0.180 4.822 4.640 0.003 0.000 0.239 152 D C 1.088 177.276 176.300 -0.185 0.000 1.139 152 D CA -0.258 53.596 54.000 -0.243 0.000 0.914 152 D CB 1.581 42.278 40.800 -0.173 0.000 1.461 152 D HN 0.119 nan 8.370 nan 0.000 0.462 153 G N 1.000 109.635 108.800 -0.274 0.000 2.446 153 G HA2 -0.280 3.682 3.960 0.003 0.000 0.217 153 G HA3 -0.280 3.682 3.960 0.003 0.000 0.217 153 G C 1.339 176.282 174.900 0.070 0.000 1.168 153 G CA 0.663 45.735 45.100 -0.046 0.000 0.771 153 G HN 0.470 nan 8.290 nan 0.000 0.551 154 K N 0.955 121.367 120.400 0.020 0.000 2.089 154 K HA -0.107 4.215 4.320 0.003 0.000 0.210 154 K C 2.889 179.525 176.600 0.059 0.000 1.048 154 K CA 1.499 57.807 56.287 0.034 0.000 0.926 154 K CB -0.716 31.794 32.500 0.016 0.000 0.714 154 K HN 0.341 nan 8.250 nan 0.000 0.448 155 S N 1.667 117.414 115.700 0.079 0.000 2.356 155 S HA -0.125 4.347 4.470 0.003 0.000 0.223 155 S C 1.810 176.478 174.600 0.114 0.000 1.032 155 S CA 0.856 59.118 58.200 0.103 0.000 1.005 155 S CB -0.257 63.027 63.200 0.140 0.000 0.867 155 S HN 0.182 nan 8.310 nan 0.000 0.449 156 L N 2.319 123.646 121.223 0.173 0.000 2.005 156 L HA -0.056 4.286 4.340 0.003 0.000 0.207 156 L C 2.113 179.041 176.870 0.096 0.000 1.072 156 L CA 1.879 56.811 54.840 0.154 0.000 0.744 156 L CB -1.544 40.675 42.059 0.267 0.000 0.895 156 L HN 0.333 nan 8.230 nan 0.000 0.433 157 E N -0.123 120.138 120.200 0.102 0.000 2.065 157 E HA -0.335 4.017 4.350 0.003 0.000 0.201 157 E C 2.142 178.759 176.600 0.029 0.000 1.016 157 E CA 1.936 58.372 56.400 0.061 0.000 0.818 157 E CB -0.152 29.580 29.700 0.054 0.000 0.749 157 E HN 0.421 nan 8.360 nan 0.000 0.453 158 K N 0.851 121.265 120.400 0.023 0.000 2.032 158 K HA -0.190 4.132 4.320 0.003 0.000 0.209 158 K C 2.066 178.650 176.600 -0.027 0.000 1.048 158 K CA 1.373 57.658 56.287 -0.004 0.000 0.927 158 K CB -0.130 32.372 32.500 0.003 0.000 0.712 158 K HN 0.060 nan 8.250 nan 0.000 0.441 159 I N 0.005 120.552 120.570 -0.040 0.000 2.142 159 I HA -0.273 3.899 4.170 0.003 0.000 0.240 159 I C 2.211 178.320 176.117 -0.013 0.000 1.078 159 I CA 0.986 62.222 61.300 -0.106 0.000 1.343 159 I CB -0.200 37.677 38.000 -0.204 0.000 1.046 159 I HN 0.016 nan 8.210 nan 0.000 0.405 160 V N 0.804 120.740 119.914 0.036 0.000 2.343 160 V HA -0.294 3.828 4.120 0.003 0.000 0.247 160 V C 2.032 178.150 176.094 0.040 0.000 1.051 160 V CA 2.014 64.359 62.300 0.076 0.000 1.036 160 V CB -0.606 31.260 31.823 0.071 0.000 0.654 160 V HN 0.415 nan 8.190 nan 0.000 0.451 161 D N -0.810 119.593 120.400 0.005 0.000 2.123 161 D HA -0.138 4.504 4.640 0.003 0.000 0.200 161 D C 2.326 178.578 176.300 -0.080 0.000 0.976 161 D CA 1.092 55.075 54.000 -0.028 0.000 0.831 161 D CB -0.176 40.604 40.800 -0.033 0.000 0.974 161 D HN 0.495 nan 8.370 nan 0.000 0.469 162 Q N 0.363 120.105 119.800 -0.097 0.000 2.079 162 Q HA -0.068 4.274 4.340 0.003 0.000 0.200 162 Q C 2.468 178.380 176.000 -0.148 0.000 0.974 162 Q CA 0.687 56.352 55.803 -0.229 0.000 0.840 162 Q CB 0.008 28.657 28.738 -0.148 0.000 0.898 162 Q HN 0.124 nan 8.270 nan 0.000 0.430 163 V N 1.363 121.332 119.914 0.091 0.000 2.282 163 V HA -0.340 3.782 4.120 0.003 0.000 0.249 163 V C 2.370 178.552 176.094 0.146 0.000 1.057 163 V CA 2.040 64.482 62.300 0.236 0.000 1.032 163 V CB -1.083 30.921 31.823 0.302 0.000 0.645 163 V HN 0.412 nan 8.190 nan 0.000 0.447 164 A N 0.376 123.235 122.820 0.064 0.000 1.883 164 A HA -0.159 4.163 4.320 0.003 0.000 0.217 164 A C 2.457 180.037 177.584 -0.006 0.000 1.186 164 A CA 2.209 54.266 52.037 0.033 0.000 0.624 164 A CB -1.424 17.586 19.000 0.016 0.000 0.822 164 A HN 0.557 nan 8.150 nan 0.000 0.444 165 G N -1.265 107.479 108.800 -0.092 0.000 2.476 165 G HA2 -0.240 3.722 3.960 0.003 0.000 0.218 165 G HA3 -0.240 3.722 3.960 0.003 0.000 0.218 165 G C 1.474 176.307 174.900 -0.113 0.000 1.164 165 G CA 1.108 46.113 45.100 -0.158 0.000 0.768 165 G HN 0.509 nan 8.290 nan 0.000 0.560 166 F N 0.220 120.162 119.950 -0.013 0.000 2.171 166 F HA -0.095 4.434 4.527 0.003 0.000 0.300 166 F C 2.820 178.570 175.800 -0.084 0.000 1.090 166 F CA 0.441 58.418 58.000 -0.039 0.000 1.293 166 F CB -0.049 38.933 39.000 -0.031 0.000 1.013 166 F HN -0.013 nan 8.300 nan 0.000 0.486 167 V N -0.427 119.555 119.914 0.113 0.000 2.548 167 V HA -0.243 3.879 4.120 0.003 0.000 0.249 167 V C 1.720 177.824 176.094 0.016 0.000 1.055 167 V CA 1.615 63.916 62.300 0.003 0.000 1.065 167 V CB -0.537 31.321 31.823 0.059 0.000 0.681 167 V HN 0.238 nan 8.190 nan 0.000 0.462 168 D N 0.333 120.758 120.400 0.043 0.000 2.104 168 D HA -0.179 4.463 4.640 0.003 0.000 0.194 168 D C 2.230 178.564 176.300 0.057 0.000 0.994 168 D CA 1.434 55.463 54.000 0.048 0.000 0.830 168 D CB -0.176 40.638 40.800 0.023 0.000 0.959 168 D HN 0.533 nan 8.370 nan 0.000 0.452 169 E N -0.147 120.087 120.200 0.058 0.000 2.085 169 E HA -0.163 4.189 4.350 0.003 0.000 0.194 169 E C 2.078 178.721 176.600 0.071 0.000 0.994 169 E CA 0.373 56.817 56.400 0.074 0.000 0.801 169 E CB -0.033 29.738 29.700 0.118 0.000 0.743 169 E HN 0.112 nan 8.360 nan 0.000 0.453 170 L N 1.455 122.667 121.223 -0.019 0.000 2.046 170 L HA -0.185 4.157 4.340 0.003 0.000 0.208 170 L C 2.023 179.035 176.870 0.237 0.000 1.077 170 L CA 1.722 56.478 54.840 -0.140 0.000 0.747 170 L CB -0.598 40.934 42.059 -0.878 0.000 0.896 170 L HN 0.105 nan 8.230 nan 0.000 0.432 171 E N -1.041 119.290 120.200 0.218 0.000 2.106 171 E HA -0.239 4.113 4.350 0.003 0.000 0.192 171 E C 2.136 178.909 176.600 0.288 0.000 0.984 171 E CA 0.797 57.416 56.400 0.365 0.000 0.806 171 E CB -0.017 29.834 29.700 0.251 0.000 0.750 171 E HN 0.355 nan 8.360 nan 0.000 0.458 172 K N 0.548 121.060 120.400 0.187 0.000 2.147 172 K HA -0.089 4.233 4.320 0.003 0.000 0.205 172 K C 1.873 178.537 176.600 0.107 0.000 1.049 172 K CA 1.045 57.406 56.287 0.123 0.000 0.936 172 K CB 0.010 32.557 32.500 0.078 0.000 0.722 172 K HN 0.043 nan 8.250 nan 0.000 0.446 173 A N -0.054 122.852 122.820 0.144 0.000 2.167 173 A HA 0.122 4.444 4.320 0.003 0.000 0.214 173 A C 0.071 177.449 177.584 -0.344 0.000 1.151 173 A CA 0.441 52.442 52.037 -0.060 0.000 0.735 173 A CB 0.024 19.005 19.000 -0.030 0.000 0.802 173 A HN 0.164 nan 8.150 nan 0.000 0.467 174 F N -1.061 119.011 119.950 0.203 0.000 2.576 174 F HA 0.436 4.965 4.527 0.004 0.000 0.313 174 F C -2.241 173.630 175.800 0.119 0.000 1.078 174 F CA -2.418 55.690 58.000 0.180 0.000 0.921 174 F CB 1.906 41.060 39.000 0.256 0.000 1.232 174 F HN -0.175 nan 8.300 nan 0.000 0.459 175 P HA 0.167 nan 4.420 nan 0.000 0.226 175 P C 0.040 177.416 177.300 0.127 0.000 1.783 175 P CA 0.531 63.714 63.100 0.138 0.000 0.980 175 P CB -0.594 31.163 31.700 0.095 0.000 1.967 176 I N -3.389 117.270 120.570 0.148 0.000 3.813 176 I HA 0.310 4.482 4.170 0.003 0.000 0.323 176 I C 1.367 177.548 176.117 0.107 0.000 1.536 176 I CA -0.523 60.842 61.300 0.109 0.000 1.083 176 I CB 0.213 38.264 38.000 0.085 0.000 1.265 176 I HN -0.109 nan 8.210 nan 0.000 0.507 177 E N 2.431 122.691 120.200 0.101 0.000 2.038 177 E HA -0.234 4.118 4.350 0.003 0.000 0.195 177 E C 2.227 178.876 176.600 0.082 0.000 1.000 177 E CA 2.160 58.611 56.400 0.085 0.000 0.803 177 E CB 0.122 29.857 29.700 0.059 0.000 0.750 177 E HN 0.707 nan 8.360 nan 0.000 0.448 178 A N 0.365 123.228 122.820 0.071 0.000 1.872 178 A HA -0.100 4.221 4.320 0.003 0.000 0.214 178 A C 2.414 180.051 177.584 0.087 0.000 1.187 178 A CA 1.327 53.412 52.037 0.080 0.000 0.614 178 A CB -0.647 18.387 19.000 0.057 0.000 0.826 178 A HN 0.219 nan 8.150 nan 0.000 0.442 179 V N -0.504 119.447 119.914 0.061 0.000 2.282 179 V HA -0.371 3.751 4.120 0.003 0.000 0.249 179 V C 2.633 178.757 176.094 0.050 0.000 1.057 179 V CA 2.159 64.483 62.300 0.039 0.000 1.032 179 V CB -1.402 30.429 31.823 0.014 0.000 0.645 179 V HN 0.697 nan 8.190 nan 0.000 0.447 180 C N -1.022 118.326 119.300 0.079 0.000 2.425 180 C HA -0.165 4.297 4.460 0.003 0.000 0.277 180 C C 2.641 177.706 174.990 0.126 0.000 1.280 180 C CA 1.134 60.210 59.018 0.098 0.000 1.744 180 C CB -1.415 26.404 27.740 0.131 0.000 1.989 180 C HN 0.654 nan 8.230 nan 0.000 0.491 181 H N 1.020 120.108 119.070 0.030 0.000 2.395 181 H HA -0.112 4.446 4.556 0.003 0.000 0.299 181 H C 2.452 177.788 175.328 0.013 0.000 1.070 181 H CA 1.438 57.499 56.048 0.022 0.000 1.356 181 H CB -0.102 29.674 29.762 0.022 0.000 1.401 181 H HN 0.408 nan 8.280 nan 0.000 0.524 182 K N 0.882 121.290 120.400 0.014 0.000 2.057 182 K HA -0.128 4.194 4.320 0.003 0.000 0.207 182 K C 2.058 178.625 176.600 -0.055 0.000 1.049 182 K CA 0.809 57.071 56.287 -0.041 0.000 0.931 182 K CB -0.335 32.164 32.500 -0.002 0.000 0.714 182 K HN 0.184 nan 8.250 nan 0.000 0.440 183 L N 1.649 122.856 121.223 -0.025 0.000 2.046 183 L HA -0.063 4.279 4.340 0.003 0.000 0.208 183 L C 2.760 179.606 176.870 -0.040 0.000 1.077 183 L CA 1.989 56.814 54.840 -0.025 0.000 0.747 183 L CB -1.378 40.678 42.059 -0.005 0.000 0.896 183 L HN 0.323 nan 8.230 nan 0.000 0.432 184 A N -1.000 121.792 122.820 -0.047 0.000 1.940 184 A HA -0.232 4.090 4.320 0.003 0.000 0.219 184 A C 2.218 179.739 177.584 -0.105 0.000 1.176 184 A CA 1.723 53.722 52.037 -0.064 0.000 0.631 184 A CB -0.464 18.506 19.000 -0.050 0.000 0.814 184 A HN 0.524 nan 8.150 nan 0.000 0.446 185 E N -0.105 120.000 120.200 -0.157 0.000 2.077 185 E HA -0.172 4.180 4.350 0.003 0.000 0.193 185 E C 1.722 178.272 176.600 -0.082 0.000 0.989 185 E CA 1.143 57.460 56.400 -0.138 0.000 0.800 185 E CB -0.199 29.405 29.700 -0.160 0.000 0.746 185 E HN 0.572 nan 8.360 nan 0.000 0.452 186 N N 1.080 119.739 118.700 -0.067 0.000 2.188 186 N HA -0.152 4.590 4.740 0.003 0.000 0.184 186 N C 1.483 176.966 175.510 -0.045 0.000 1.018 186 N CA 0.892 53.913 53.050 -0.049 0.000 0.858 186 N CB -0.161 38.302 38.487 -0.040 0.000 0.989 186 N HN 0.275 nan 8.380 nan 0.000 0.426 187 E N 0.295 120.467 120.200 -0.047 0.000 2.209 187 E HA -0.071 4.281 4.350 0.003 0.000 0.196 187 E C 1.381 177.954 176.600 -0.045 0.000 0.993 187 E CA 0.624 56.998 56.400 -0.044 0.000 0.819 187 E CB 0.053 29.728 29.700 -0.042 0.000 0.745 187 E HN 0.323 nan 8.360 nan 0.000 0.477 188 I N 0.753 121.295 120.570 -0.047 0.000 4.018 188 I HA -0.072 4.100 4.170 0.003 0.000 0.337 188 I C 1.937 178.030 176.117 -0.039 0.000 1.327 188 I CA 0.021 61.295 61.300 -0.043 0.000 1.100 188 I CB 0.224 38.197 38.000 -0.045 0.000 1.025 188 I HN 0.059 nan 8.210 nan 0.000 0.396 189 E N 0.465 120.642 120.200 -0.039 0.000 2.265 189 E HA -0.222 4.130 4.350 0.003 0.000 0.196 189 E C 1.245 177.827 176.600 -0.029 0.000 0.996 189 E CA 0.917 57.297 56.400 -0.033 0.000 0.832 189 E CB -0.059 29.622 29.700 -0.032 0.000 0.756 189 E HN 0.409 nan 8.360 nan 0.000 0.491 190 E N 0.961 121.143 120.200 -0.031 0.000 2.385 190 E HA 0.030 4.382 4.350 0.003 0.000 0.194 190 E C 0.330 176.913 176.600 -0.028 0.000 1.013 190 E CA 0.175 56.557 56.400 -0.029 0.000 0.866 190 E CB 0.872 30.554 29.700 -0.031 0.000 0.832 190 E HN 0.149 nan 8.360 nan 0.000 0.500 191 V N 2.102 121.999 119.914 -0.029 0.000 2.385 191 V HA 0.086 4.208 4.120 0.003 0.000 0.269 191 V C 0.664 176.744 176.094 -0.024 0.000 1.043 191 V CA 0.022 62.306 62.300 -0.027 0.000 0.906 191 V CB 1.085 32.890 31.823 -0.030 0.000 0.995 191 V HN -0.012 nan 8.190 nan 0.000 0.467 192 E N 3.630 123.817 120.200 -0.021 0.000 2.256 192 E HA 0.093 4.445 4.350 0.003 0.000 0.198 192 E C 0.246 176.836 176.600 -0.016 0.000 0.908 192 E CA 0.093 56.482 56.400 -0.018 0.000 0.915 192 E CB -0.012 29.678 29.700 -0.016 0.000 0.890 192 E HN 0.976 nan 8.360 nan 0.000 0.484 193 D N 1.871 122.261 120.400 -0.016 0.000 2.414 193 D HA -0.059 4.583 4.640 0.003 0.000 0.242 193 D C 0.768 177.059 176.300 -0.015 0.000 1.129 193 D CA 0.058 54.049 54.000 -0.015 0.000 0.885 193 D CB 1.860 42.651 40.800 -0.015 0.000 1.198 193 D HN -0.010 nan 8.370 nan 0.000 0.437 194 E N 1.630 121.822 120.200 -0.013 0.000 2.110 194 E HA -0.214 4.138 4.350 0.003 0.000 0.193 194 E C 1.955 178.547 176.600 -0.015 0.000 0.988 194 E CA 1.199 57.591 56.400 -0.013 0.000 0.804 194 E CB -0.101 29.593 29.700 -0.010 0.000 0.745 194 E HN 0.641 nan 8.360 nan 0.000 0.458 195 A N 0.456 123.267 122.820 -0.015 0.000 1.892 195 A HA -0.216 4.106 4.320 0.003 0.000 0.218 195 A C 2.385 179.956 177.584 -0.022 0.000 1.188 195 A CA 2.075 54.102 52.037 -0.017 0.000 0.631 195 A CB -0.692 18.298 19.000 -0.017 0.000 0.822 195 A HN 0.284 nan 8.150 nan 0.000 0.447 196 S N -0.440 115.246 115.700 -0.023 0.000 2.383 196 S HA -0.015 4.457 4.470 0.003 0.000 0.227 196 S C 1.796 176.380 174.600 -0.027 0.000 1.026 196 S CA 1.238 59.421 58.200 -0.028 0.000 0.981 196 S CB -0.396 62.787 63.200 -0.028 0.000 0.818 196 S HN 0.485 nan 8.310 nan 0.000 0.472 197 L N 0.991 122.201 121.223 -0.023 0.000 2.141 197 L HA -0.104 4.238 4.340 0.003 0.000 0.209 197 L C 2.525 179.383 176.870 -0.019 0.000 1.094 197 L CA 1.087 55.914 54.840 -0.021 0.000 0.763 197 L CB -0.858 41.191 42.059 -0.018 0.000 0.908 197 L HN 0.307 nan 8.230 nan 0.000 0.437 198 T N -0.273 114.270 114.554 -0.018 0.000 2.896 198 T HA -0.035 4.317 4.350 0.003 0.000 0.263 198 T C 1.956 176.644 174.700 -0.020 0.000 1.050 198 T CA 0.729 62.819 62.100 -0.016 0.000 1.140 198 T CB 0.065 68.924 68.868 -0.014 0.000 0.877 198 T HN 0.063 nan 8.240 nan 0.000 0.457 199 I N 1.149 121.704 120.570 -0.026 0.000 2.252 199 I HA -0.049 4.123 4.170 0.003 0.000 0.245 199 I C 2.346 178.442 176.117 -0.035 0.000 1.102 199 I CA 1.059 62.339 61.300 -0.034 0.000 1.385 199 I CB -1.194 36.780 38.000 -0.044 0.000 1.064 199 I HN 0.258 nan 8.210 nan 0.000 0.414 200 L N 0.578 121.782 121.223 -0.033 0.000 2.017 200 L HA -0.258 4.084 4.340 0.003 0.000 0.208 200 L C 2.686 179.542 176.870 -0.023 0.000 1.073 200 L CA 1.635 56.456 54.840 -0.032 0.000 0.745 200 L CB -0.416 41.625 42.059 -0.031 0.000 0.894 200 L HN 0.251 nan 8.230 nan 0.000 0.432 201 K N -0.242 120.147 120.400 -0.017 0.000 2.097 201 K HA -0.259 4.063 4.320 0.003 0.000 0.206 201 K C 1.874 178.469 176.600 -0.008 0.000 1.049 201 K CA 1.809 58.090 56.287 -0.009 0.000 0.933 201 K CB -0.156 32.340 32.500 -0.006 0.000 0.717 201 K HN 0.372 nan 8.250 nan 0.000 0.442 202 D N 0.008 120.401 120.400 -0.012 0.000 2.117 202 D HA -0.141 4.500 4.640 0.003 0.000 0.198 202 D C 1.635 177.927 176.300 -0.012 0.000 0.982 202 D CA 1.302 55.295 54.000 -0.011 0.000 0.828 202 D CB 0.101 40.893 40.800 -0.013 0.000 0.967 202 D HN 0.307 nan 8.370 nan 0.000 0.464 203 A N 0.907 123.715 122.820 -0.020 0.000 1.968 203 A HA 0.135 4.457 4.320 0.003 0.000 0.217 203 A C 2.364 179.940 177.584 -0.015 0.000 1.169 203 A CA 1.622 53.645 52.037 -0.023 0.000 0.638 203 A CB -0.565 18.410 19.000 -0.040 0.000 0.812 203 A HN 0.341 nan 8.150 nan 0.000 0.446 204 A N 0.004 122.816 122.820 -0.012 0.000 2.119 204 A HA 0.347 4.669 4.320 0.003 0.000 0.217 204 A C 1.597 179.183 177.584 0.003 0.000 1.153 204 A CA 0.734 52.769 52.037 -0.004 0.000 0.692 204 A CB -1.194 17.805 19.000 -0.003 0.000 0.799 204 A HN 0.853 nan 8.150 nan 0.000 0.458 205 G N -1.174 107.627 108.800 0.002 0.000 2.192 205 G HA2 0.420 4.382 3.960 0.003 0.000 0.258 205 G HA3 0.420 4.382 3.960 0.003 0.000 0.258 205 G C 1.228 176.131 174.900 0.006 0.000 1.185 205 G CA 0.170 45.273 45.100 0.005 0.000 0.976 205 G HN 1.542 nan 8.290 nan 0.000 0.446 206 G N 1.744 110.547 108.800 0.006 0.000 2.225 206 G HA2 -0.330 3.632 3.960 0.003 0.000 0.254 206 G HA3 -0.330 3.632 3.960 0.003 0.000 0.254 206 G C 1.093 175.995 174.900 0.004 0.000 0.988 206 G CA 0.948 46.050 45.100 0.004 0.000 0.625 206 G HN 1.665 nan 8.290 nan 0.000 0.527 207 I N -4.369 116.206 120.570 0.009 0.000 4.592 207 I HA 0.532 4.704 4.170 0.003 0.000 0.329 207 I C 0.026 176.154 176.117 0.020 0.000 1.309 207 I CA 0.436 61.744 61.300 0.012 0.000 1.243 207 I CB 1.089 39.098 38.000 0.015 0.000 1.241 207 I HN -0.039 nan 8.210 nan 0.000 0.434 208 D N 1.799 122.212 120.400 0.021 0.000 2.411 208 D HA 0.449 5.091 4.640 0.003 0.000 0.239 208 D C 0.844 177.167 176.300 0.038 0.000 1.307 208 D CA 0.130 54.149 54.000 0.031 0.000 0.930 208 D CB 1.815 42.628 40.800 0.022 0.000 1.395 208 D HN 0.199 nan 8.370 nan 0.000 0.536 209 A N 2.143 124.989 122.820 0.043 0.000 1.972 209 A HA 0.072 4.394 4.320 0.003 0.000 0.219 209 A C 2.123 179.758 177.584 0.085 0.000 1.169 209 A CA 1.798 53.864 52.037 0.047 0.000 0.635 209 A CB -0.199 18.820 19.000 0.031 0.000 0.810 209 A HN 0.531 nan 8.150 nan 0.000 0.446 210 A N -0.651 122.242 122.820 0.121 0.000 1.898 210 A HA -0.103 4.219 4.320 0.003 0.000 0.216 210 A C 2.258 179.907 177.584 0.110 0.000 1.181 210 A CA 1.795 53.965 52.037 0.221 0.000 0.620 210 A CB -0.481 18.680 19.000 0.268 0.000 0.819 210 A HN 0.602 nan 8.150 nan 0.000 0.442 211 M N -0.998 118.635 119.600 0.056 0.000 2.200 211 M HA -0.088 4.394 4.480 0.003 0.000 0.265 211 M C 2.306 178.615 176.300 0.016 0.000 1.066 211 M CA 1.811 57.120 55.300 0.016 0.000 1.127 211 M CB -0.076 32.526 32.600 0.003 0.000 1.379 211 M HN 0.423 nan 8.290 nan 0.000 0.420 212 S N 0.504 116.222 115.700 0.030 0.000 2.368 212 S HA -0.174 4.298 4.470 0.003 0.000 0.225 212 S C 1.333 175.954 174.600 0.034 0.000 1.030 212 S CA 1.840 60.055 58.200 0.025 0.000 0.999 212 S CB -0.414 62.801 63.200 0.025 0.000 0.844 212 S HN 0.545 nan 8.310 nan 0.000 0.459 213 D N 1.418 121.858 120.400 0.067 0.000 2.097 213 D HA 0.015 4.657 4.640 0.003 0.000 0.197 213 D C 2.233 178.564 176.300 0.052 0.000 0.984 213 D CA 1.308 55.361 54.000 0.087 0.000 0.826 213 D CB -0.721 40.191 40.800 0.186 0.000 0.973 213 D HN 0.472 nan 8.370 nan 0.000 0.460 214 A N 0.973 123.803 122.820 0.017 0.000 1.933 214 A HA -0.059 4.263 4.320 0.003 0.000 0.218 214 A C 2.274 179.844 177.584 -0.023 0.000 1.175 214 A CA 2.221 54.234 52.037 -0.040 0.000 0.628 214 A CB -0.569 18.377 19.000 -0.090 0.000 0.814 214 A HN 0.248 nan 8.150 nan 0.000 0.444 215 A N -0.368 122.445 122.820 -0.011 0.000 1.898 215 A HA 0.298 4.620 4.320 0.003 0.000 0.214 215 A C 2.475 180.056 177.584 -0.005 0.000 1.183 215 A CA 1.663 53.693 52.037 -0.012 0.000 0.622 215 A CB -0.920 18.073 19.000 -0.011 0.000 0.824 215 A HN 0.996 nan 8.150 nan 0.000 0.444 216 A N -0.610 122.213 122.820 0.004 0.000 1.933 216 A HA -0.195 4.127 4.320 0.003 0.000 0.218 216 A C 2.111 179.699 177.584 0.006 0.000 1.175 216 A CA 1.611 53.651 52.037 0.007 0.000 0.628 216 A CB -0.500 18.508 19.000 0.014 0.000 0.814 216 A HN 0.643 nan 8.150 nan 0.000 0.444 217 Q N -0.913 118.892 119.800 0.008 0.000 2.123 217 Q HA -0.117 4.225 4.340 0.003 0.000 0.199 217 Q C 2.121 178.120 176.000 -0.003 0.000 0.966 217 Q CA 1.484 57.291 55.803 0.006 0.000 0.845 217 Q CB -0.108 28.635 28.738 0.009 0.000 0.907 217 Q HN 0.686 nan 8.270 nan 0.000 0.439 218 K N 1.092 121.487 120.400 -0.009 0.000 2.155 218 K HA -0.099 4.223 4.320 0.003 0.000 0.203 218 K C 2.075 178.669 176.600 -0.010 0.000 1.052 218 K CA 0.717 56.997 56.287 -0.013 0.000 0.948 218 K CB -0.068 32.421 32.500 -0.019 0.000 0.728 218 K HN 0.275 nan 8.250 nan 0.000 0.448 219 I N -0.996 119.569 120.570 -0.008 0.000 2.567 219 I HA -0.187 3.985 4.170 0.003 0.000 0.257 219 I C 0.685 176.799 176.117 -0.005 0.000 1.184 219 I CA 1.400 62.696 61.300 -0.007 0.000 1.451 219 I CB -0.145 37.851 38.000 -0.006 0.000 1.089 219 I HN -0.047 nan 8.210 nan 0.000 0.441 220 D N 2.190 122.588 120.400 -0.003 0.000 2.289 220 D HA 0.055 4.697 4.640 0.003 0.000 0.207 220 D C 2.183 178.481 176.300 -0.003 0.000 0.966 220 D CA 1.187 55.186 54.000 -0.002 0.000 0.868 220 D CB 0.015 40.816 40.800 0.001 0.000 0.943 220 D HN 0.537 nan 8.370 nan 0.000 0.514 221 A N 0.574 123.391 122.820 -0.005 0.000 2.263 221 A HA 0.062 4.384 4.320 0.003 0.000 0.205 221 A C 1.743 179.324 177.584 -0.006 0.000 1.226 221 A CA 0.507 52.540 52.037 -0.006 0.000 0.810 221 A CB -0.748 18.247 19.000 -0.008 0.000 0.784 221 A HN 0.400 nan 8.150 nan 0.000 0.486 222 I N -3.402 117.165 120.570 -0.006 0.000 4.317 222 I HA 0.189 4.361 4.170 0.003 0.000 0.289 222 I C 0.860 176.975 176.117 -0.004 0.000 1.164 222 I CA 0.018 61.315 61.300 -0.005 0.000 1.312 222 I CB -0.343 37.653 38.000 -0.007 0.000 1.569 222 I HN 0.001 nan 8.210 nan 0.000 0.450 223 V N 0.000 119.912 119.914 -0.004 0.000 2.409 223 V HA 0.000 4.122 4.120 0.003 0.000 0.244 223 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 223 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 223 V HN 0.000 nan 8.190 nan 0.000 0.556