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 1rxu_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 5 D N 1.024 121.427 120.400 0.005 0.000 2.346 5 D HA 0.201 4.677 4.640 -0.273 0.000 0.206 5 D C 0.754 177.073 176.300 0.032 0.000 1.001 5 D CA 1.365 55.375 54.000 0.018 0.000 0.871 5 D CB 0.763 41.574 40.800 0.018 0.000 0.943 5 D HN 0.635 nan 8.370 nan 0.000 0.518 6 V N -2.383 117.548 119.914 0.029 0.000 2.914 6 V HA 0.388 4.345 4.120 -0.273 0.000 0.314 6 V C 0.801 176.930 176.094 0.058 0.000 1.084 6 V CA -1.052 61.283 62.300 0.058 0.000 0.963 6 V CB 1.718 33.569 31.823 0.047 0.000 1.025 6 V HN -0.084 nan 8.190 nan 0.000 0.432 7 F N 1.031 120.945 119.950 -0.060 0.000 2.186 7 F HA -0.034 4.329 4.527 -0.273 0.000 0.299 7 F C 1.943 177.552 175.800 -0.318 0.000 1.090 7 F CA 2.408 60.297 58.000 -0.186 0.000 1.307 7 F CB 0.215 39.081 39.000 -0.224 0.000 1.019 7 F HN 0.844 nan 8.300 nan 0.000 0.489 8 H N -1.192 117.785 119.070 -0.155 0.000 2.460 8 H HA 0.194 4.593 4.556 -0.263 0.000 0.297 8 H C 2.003 177.225 175.328 -0.177 0.000 1.023 8 H CA 0.929 56.839 56.048 -0.230 0.000 1.321 8 H CB -0.171 29.471 29.762 -0.200 0.000 1.455 8 H HN 0.109 nan 8.280 nan 0.000 0.539 9 L N -0.064 121.128 121.223 -0.051 0.000 2.313 9 L HA 0.119 4.295 4.340 -0.273 0.000 0.214 9 L C 0.888 177.838 176.870 0.133 0.000 1.119 9 L CA 0.667 55.521 54.840 0.024 0.000 0.809 9 L CB -0.484 41.558 42.059 -0.028 0.000 0.933 9 L HN 0.526 nan 8.230 nan 0.000 0.449 10 G N 1.641 110.428 108.800 -0.022 0.000 2.350 10 G HA2 -0.267 3.529 3.960 -0.273 0.000 0.298 10 G HA3 -0.267 3.529 3.960 -0.273 0.000 0.298 10 G C -0.277 174.666 174.900 0.071 0.000 1.037 10 G CA 0.171 45.254 45.100 -0.028 0.000 1.074 10 G HN 0.269 nan 8.290 nan 0.000 0.511 11 L N -0.475 120.769 121.223 0.034 0.000 2.350 11 L HA 0.892 5.068 4.340 -0.273 0.000 0.260 11 L C 0.588 177.469 176.870 0.017 0.000 1.015 11 L CA -0.656 54.203 54.840 0.033 0.000 0.821 11 L CB 2.545 44.627 42.059 0.039 0.000 1.370 11 L HN 0.395 nan 8.230 nan 0.000 0.416 12 T N -3.532 111.030 114.554 0.014 0.000 2.908 12 T HA 0.309 4.495 4.350 -0.273 0.000 0.290 12 T C 0.507 175.213 174.700 0.010 0.000 1.034 12 T CA -0.840 61.266 62.100 0.010 0.000 1.010 12 T CB 2.148 71.019 68.868 0.005 0.000 1.068 12 T HN 0.639 nan 8.240 nan 0.000 0.481 13 K N 0.844 121.251 120.400 0.010 0.000 2.152 13 K HA -0.180 3.977 4.320 -0.273 0.000 0.206 13 K C 2.016 178.619 176.600 0.004 0.000 1.048 13 K CA 1.457 57.749 56.287 0.009 0.000 0.933 13 K CB -0.193 32.313 32.500 0.010 0.000 0.721 13 K HN 0.699 nan 8.250 nan 0.000 0.447 14 N N 0.432 119.134 118.700 0.002 0.000 2.309 14 N HA -0.145 4.431 4.740 -0.273 0.000 0.182 14 N C 0.815 176.323 175.510 -0.004 0.000 1.018 14 N CA 0.981 54.030 53.050 -0.001 0.000 0.876 14 N CB 0.078 38.563 38.487 -0.003 0.000 0.972 14 N HN 0.228 nan 8.380 nan 0.000 0.434 15 D N 0.708 121.106 120.400 -0.003 0.000 2.178 15 D HA -0.109 4.367 4.640 -0.273 0.000 0.201 15 D C 1.781 178.078 176.300 -0.005 0.000 0.980 15 D CA 0.612 54.607 54.000 -0.008 0.000 0.842 15 D CB 0.042 40.839 40.800 -0.005 0.000 0.948 15 D HN 0.263 nan 8.370 nan 0.000 0.472 16 L N 0.029 121.252 121.223 -0.000 0.000 2.313 16 L HA 0.018 4.195 4.340 -0.273 0.000 0.214 16 L C 0.770 177.638 176.870 -0.004 0.000 1.119 16 L CA 0.630 55.470 54.840 -0.000 0.000 0.809 16 L CB -0.351 41.707 42.059 -0.001 0.000 0.933 16 L HN -0.024 nan 8.230 nan 0.000 0.449 17 Q N -0.369 119.428 119.800 -0.004 0.000 2.468 17 Q HA -0.247 3.930 4.340 -0.273 0.000 0.289 17 Q C 1.005 177.001 176.000 -0.006 0.000 1.299 17 Q CA 0.385 56.185 55.803 -0.005 0.000 0.838 17 Q CB -1.651 27.084 28.738 -0.005 0.000 1.195 17 Q HN 0.615 nan 8.270 nan 0.000 0.456 18 G N -2.254 106.542 108.800 -0.007 0.000 2.148 18 G HA2 -0.251 3.546 3.960 -0.273 0.000 0.254 18 G HA3 -0.251 3.546 3.960 -0.273 0.000 0.254 18 G C 0.250 175.140 174.900 -0.017 0.000 0.981 18 G CA 0.197 45.291 45.100 -0.010 0.000 0.670 18 G HN 1.162 nan 8.290 nan 0.000 0.528 19 A N -0.077 122.731 122.820 -0.019 0.000 2.498 19 A HA 0.626 4.782 4.320 -0.273 0.000 0.239 19 A C 1.464 179.017 177.584 -0.052 0.000 1.068 19 A CA 1.669 53.687 52.037 -0.032 0.000 0.766 19 A CB 0.282 19.265 19.000 -0.027 0.000 1.003 19 A HN 1.537 nan 8.150 nan 0.000 0.497 20 T N 0.042 114.554 114.554 -0.071 0.000 3.016 20 T HA 0.355 4.541 4.350 -0.273 0.000 0.271 20 T C 0.136 174.733 174.700 -0.172 0.000 0.968 20 T CA 0.039 62.077 62.100 -0.103 0.000 0.891 20 T CB -0.389 68.438 68.868 -0.070 0.000 1.149 20 T HN 0.504 nan 8.240 nan 0.000 0.524 21 L N 1.812 122.942 121.223 -0.155 0.000 2.346 21 L HA 0.866 5.042 4.340 -0.273 0.000 0.276 21 L C -1.315 175.441 176.870 -0.189 0.000 1.006 21 L CA -0.962 53.762 54.840 -0.193 0.000 0.817 21 L CB 1.725 43.718 42.059 -0.111 0.000 1.272 21 L HN 0.218 nan 8.230 nan 0.000 0.421 22 A N 5.903 128.568 122.820 -0.259 0.000 2.356 22 A HA 0.647 4.804 4.320 -0.273 0.000 0.310 22 A C -0.866 176.700 177.584 -0.030 0.000 1.075 22 A CA -0.551 51.407 52.037 -0.131 0.000 0.746 22 A CB 0.927 19.842 19.000 -0.142 0.000 1.221 22 A HN 0.678 nan 8.150 nan 0.000 0.443 23 I N 2.847 123.425 120.570 0.013 0.000 2.352 23 I HA 0.309 4.315 4.170 -0.273 0.000 0.290 23 I C -0.072 176.090 176.117 0.075 0.000 1.036 23 I CA -0.439 60.884 61.300 0.039 0.000 1.336 23 I CB 1.506 39.518 38.000 0.020 0.000 1.407 23 I HN 0.465 nan 8.210 nan 0.000 0.497 24 V N 5.891 125.862 119.914 0.096 0.000 2.276 24 V HA 0.484 4.440 4.120 -0.273 0.000 0.268 24 V C -2.483 173.656 176.094 0.074 0.000 1.032 24 V CA -1.919 60.449 62.300 0.113 0.000 0.810 24 V CB 0.385 32.309 31.823 0.169 0.000 1.060 24 V HN 0.465 nan 8.190 nan 0.000 0.446 25 P HA 0.325 nan 4.420 nan 0.000 0.276 25 P C 0.870 178.191 177.300 0.034 0.000 1.261 25 P CA 0.298 63.416 63.100 0.030 0.000 0.800 25 P CB 1.823 33.529 31.700 0.009 0.000 1.066 26 G N -0.412 108.397 108.800 0.016 0.000 2.490 26 G HA2 -0.044 3.752 3.960 -0.273 0.000 0.211 26 G HA3 -0.044 3.752 3.960 -0.273 0.000 0.211 26 G C 0.221 175.114 174.900 -0.012 0.000 1.159 26 G CA 0.379 45.483 45.100 0.007 0.000 0.819 26 G HN 0.516 nan 8.290 nan 0.000 0.539 27 D N 0.566 120.955 120.400 -0.018 0.000 2.312 27 D HA 0.291 4.767 4.640 -0.273 0.000 0.252 27 D C -1.495 174.789 176.300 -0.026 0.000 1.150 27 D CA -2.374 51.607 54.000 -0.032 0.000 0.870 27 D CB 1.978 42.758 40.800 -0.034 0.000 1.153 27 D HN -0.045 nan 8.370 nan 0.000 0.457 28 P HA -0.056 nan 4.420 nan 0.000 0.222 28 P C 0.444 177.733 177.300 -0.018 0.000 1.147 28 P CA 0.717 63.812 63.100 -0.008 0.000 0.790 28 P CB 0.346 32.038 31.700 -0.014 0.000 0.780 29 D N -1.066 119.313 120.400 -0.034 0.000 2.277 29 D HA -0.068 4.408 4.640 -0.273 0.000 0.208 29 D C 1.849 178.102 176.300 -0.080 0.000 0.962 29 D CA 0.608 54.580 54.000 -0.048 0.000 0.865 29 D CB -0.190 40.585 40.800 -0.041 0.000 0.939 29 D HN 0.195 nan 8.370 nan 0.000 0.510 30 R N 0.743 121.200 120.500 -0.072 0.000 2.276 30 R HA -0.010 4.166 4.340 -0.273 0.000 0.203 30 R C 1.924 178.145 176.300 -0.132 0.000 1.017 30 R CA 0.082 56.130 56.100 -0.086 0.000 1.010 30 R CB 0.198 30.466 30.300 -0.053 0.000 0.900 30 R HN -0.031 nan 8.270 nan 0.000 0.469 31 V N 0.787 120.614 119.914 -0.145 0.000 2.237 31 V HA -0.260 3.696 4.120 -0.273 0.000 0.245 31 V C 2.324 178.128 176.094 -0.483 0.000 1.046 31 V CA 2.163 64.341 62.300 -0.204 0.000 1.007 31 V CB -0.557 31.217 31.823 -0.081 0.000 0.638 31 V HN 0.442 nan 8.190 nan 0.000 0.445 32 E N 0.393 120.143 120.200 -0.751 0.000 2.058 32 E HA -0.322 3.864 4.350 -0.273 0.000 0.194 32 E C 2.252 178.482 176.600 -0.616 0.000 0.997 32 E CA 1.708 57.395 56.400 -1.187 0.000 0.801 32 E CB -0.084 29.007 29.700 -1.015 0.000 0.746 32 E HN 0.415 nan 8.360 nan 0.000 0.450 33 K N 0.492 120.674 120.400 -0.363 0.000 2.097 33 K HA -0.185 3.971 4.320 -0.273 0.000 0.214 33 K C 2.023 178.514 176.600 -0.181 0.000 1.052 33 K CA 1.855 58.012 56.287 -0.216 0.000 0.932 33 K CB -0.305 32.107 32.500 -0.145 0.000 0.716 33 K HN 0.254 nan 8.250 nan 0.000 0.455 34 I N -0.669 119.791 120.570 -0.183 0.000 2.277 34 I HA -0.186 3.820 4.170 -0.273 0.000 0.243 34 I C 2.159 178.203 176.117 -0.121 0.000 1.094 34 I CA 0.993 62.221 61.300 -0.120 0.000 1.393 34 I CB -0.279 37.669 38.000 -0.085 0.000 1.078 34 I HN 0.150 nan 8.210 nan 0.000 0.417 35 A N 0.844 123.552 122.820 -0.188 0.000 1.948 35 A HA -0.238 3.918 4.320 -0.273 0.000 0.220 35 A C 2.500 180.038 177.584 -0.077 0.000 1.177 35 A CA 1.962 53.934 52.037 -0.108 0.000 0.636 35 A CB -0.927 17.991 19.000 -0.137 0.000 0.815 35 A HN 0.440 nan 8.150 nan 0.000 0.449 36 A N -0.574 122.155 122.820 -0.152 0.000 2.024 36 A HA -0.030 4.126 4.320 -0.273 0.000 0.220 36 A C 1.899 179.458 177.584 -0.042 0.000 1.164 36 A CA 1.346 53.331 52.037 -0.087 0.000 0.643 36 A CB -0.438 18.490 19.000 -0.119 0.000 0.806 36 A HN 0.442 nan 8.150 nan 0.000 0.451 37 L N -1.194 120.001 121.223 -0.046 0.000 2.551 37 L HA 0.047 4.224 4.340 -0.273 0.000 0.228 37 L C 0.898 177.762 176.870 -0.010 0.000 1.153 37 L CA 0.724 55.548 54.840 -0.026 0.000 0.851 37 L CB -0.757 41.285 42.059 -0.028 0.000 0.959 37 L HN 0.515 nan 8.230 nan 0.000 0.451 38 M N -1.625 117.975 119.600 -0.001 0.000 2.861 38 M HA 0.329 4.646 4.480 -0.273 0.000 0.294 38 M C -0.662 175.653 176.300 0.025 0.000 1.185 38 M CA -0.888 54.420 55.300 0.013 0.000 0.809 38 M CB 1.253 33.864 32.600 0.019 0.000 1.722 38 M HN -0.196 nan 8.290 nan 0.000 0.496 39 D N 1.265 121.682 120.400 0.029 0.000 2.253 39 D HA 0.213 4.689 4.640 -0.273 0.000 0.249 39 D C -0.420 175.910 176.300 0.049 0.000 1.049 39 D CA -0.117 53.903 54.000 0.033 0.000 0.929 39 D CB 0.834 41.648 40.800 0.023 0.000 1.176 39 D HN 0.403 nan 8.370 nan 0.000 0.437 40 K N -0.657 119.774 120.400 0.052 0.000 3.451 40 K HA -0.147 4.010 4.320 -0.273 0.000 0.273 40 K C -2.452 174.205 176.600 0.096 0.000 0.944 40 K CA 0.158 56.480 56.287 0.058 0.000 0.734 40 K CB -1.768 30.754 32.500 0.037 0.000 1.437 40 K HN 0.325 nan 8.250 nan 0.000 0.454 41 P HA 0.225 nan 4.420 nan 0.000 0.276 41 P C -0.350 177.118 177.300 0.281 0.000 1.243 41 P CA -0.339 62.943 63.100 0.303 0.000 0.768 41 P CB 1.111 33.020 31.700 0.347 0.000 0.856 42 V N 4.055 124.058 119.914 0.149 0.000 2.686 42 V HA 0.275 4.231 4.120 -0.273 0.000 0.306 42 V C 0.095 175.706 176.094 -0.805 0.000 1.065 42 V CA -0.900 61.243 62.300 -0.261 0.000 0.894 42 V CB 2.249 33.987 31.823 -0.142 0.000 1.004 42 V HN 0.419 nan 8.190 nan 0.000 0.424 43 K N 3.986 123.499 120.400 -1.477 0.000 2.339 43 K HA 0.395 4.552 4.320 -0.273 0.000 0.286 43 K C 0.284 176.478 176.600 -0.677 0.000 1.050 43 K CA -0.168 55.131 56.287 -1.646 0.000 0.956 43 K CB 0.759 32.458 32.500 -1.334 0.000 0.990 43 K HN 0.652 nan 8.250 nan 0.000 0.475 44 L N 2.607 123.557 121.223 -0.454 0.000 2.262 44 L HA 0.323 4.499 4.340 -0.273 0.000 0.197 44 L C 0.493 177.283 176.870 -0.134 0.000 1.073 44 L CA 0.195 54.913 54.840 -0.204 0.000 0.800 44 L CB 0.323 42.327 42.059 -0.092 0.000 0.987 44 L HN 0.770 nan 8.230 nan 0.000 0.470 45 A N -1.134 121.625 122.820 -0.101 0.000 2.601 45 A HA 0.611 4.768 4.320 -0.273 0.000 0.291 45 A C -1.175 176.355 177.584 -0.089 0.000 1.075 45 A CA -0.272 51.718 52.037 -0.078 0.000 0.671 45 A CB 1.785 20.819 19.000 0.057 0.000 1.277 45 A HN -0.118 nan 8.150 nan 0.000 0.417 46 S N 0.757 116.287 115.700 -0.283 0.000 2.737 46 S HA 0.631 4.938 4.470 -0.273 0.000 0.269 46 S C -1.704 172.615 174.600 -0.468 0.000 1.150 46 S CA -0.492 57.584 58.200 -0.208 0.000 1.077 46 S CB 0.277 63.417 63.200 -0.100 0.000 1.075 46 S HN 0.732 nan 8.310 nan 0.000 0.476 47 H N 3.241 122.379 119.070 0.113 0.000 2.771 47 H HA 0.543 4.929 4.556 -0.284 0.000 0.361 47 H C 0.579 175.989 175.328 0.135 0.000 1.108 47 H CA -0.451 55.660 56.048 0.106 0.000 1.201 47 H CB 1.631 31.455 29.762 0.104 0.000 1.681 47 H HN 0.767 nan 8.280 nan 0.000 0.534 48 R N 0.415 121.012 120.500 0.162 0.000 3.726 48 R HA -0.238 3.938 4.340 -0.273 0.000 0.510 48 R C 1.245 177.466 176.300 -0.131 0.000 0.241 48 R CA 1.943 58.056 56.100 0.022 0.000 1.592 48 R CB -0.680 29.658 30.300 0.064 0.000 0.955 48 R HN 0.801 nan 8.270 nan 0.000 0.585 49 E N 1.571 121.515 120.200 -0.427 0.000 2.502 49 E HA -0.033 4.153 4.350 -0.273 0.000 0.194 49 E C -0.266 176.058 176.600 -0.460 0.000 1.062 49 E CA 0.740 56.857 56.400 -0.471 0.000 0.867 49 E CB 0.068 29.442 29.700 -0.544 0.000 0.888 49 E HN 0.292 nan 8.360 nan 0.000 0.510 50 F N 1.872 121.865 119.950 0.071 0.000 2.313 50 F HA 0.307 4.844 4.527 0.018 0.000 0.369 50 F C 0.182 176.033 175.800 0.085 0.000 1.109 50 F CA -0.563 57.488 58.000 0.084 0.000 1.132 50 F CB 1.403 40.469 39.000 0.110 0.000 1.291 50 F HN -0.326 nan 8.300 nan 0.000 0.496 51 T N 1.958 116.646 114.554 0.223 0.000 2.771 51 T HA 0.528 4.714 4.350 -0.273 0.000 0.281 51 T C -0.075 174.779 174.700 0.257 0.000 0.982 51 T CA -0.570 61.652 62.100 0.204 0.000 0.978 51 T CB 1.220 70.194 68.868 0.177 0.000 0.930 51 T HN 0.390 nan 8.240 nan 0.000 0.447 52 T N 3.270 117.975 114.554 0.252 0.000 2.812 52 T HA 0.504 4.690 4.350 -0.273 0.000 0.282 52 T C -1.172 173.689 174.700 0.268 0.000 0.990 52 T CA -0.630 61.615 62.100 0.243 0.000 0.960 52 T CB 0.770 69.728 68.868 0.150 0.000 0.948 52 T HN 0.467 nan 8.240 nan 0.000 0.438 53 W N 1.692 123.008 121.300 0.026 0.000 2.781 53 W HA 0.669 5.156 4.660 -0.288 0.000 0.345 53 W C 0.160 176.685 176.519 0.011 0.000 1.085 53 W CA -1.079 56.275 57.345 0.014 0.000 1.198 53 W CB 1.396 30.862 29.460 0.010 0.000 1.423 53 W HN 0.381 nan 8.180 nan 0.000 0.532 54 R N 1.517 122.130 120.500 0.189 0.000 2.664 54 R HA 0.888 5.064 4.340 -0.273 0.000 0.286 54 R C -0.662 175.731 176.300 0.156 0.000 0.967 54 R CA -0.388 55.786 56.100 0.122 0.000 0.933 54 R CB 1.564 31.889 30.300 0.042 0.000 1.146 54 R HN 0.643 nan 8.270 nan 0.000 0.468 55 A N 2.298 125.186 122.820 0.112 0.000 2.533 55 A HA 0.496 4.653 4.320 -0.273 0.000 0.293 55 A C -1.566 176.050 177.584 0.053 0.000 1.228 55 A CA -0.682 51.413 52.037 0.098 0.000 0.689 55 A CB 1.764 20.827 19.000 0.106 0.000 1.303 55 A HN 0.689 nan 8.150 nan 0.000 0.444 56 E N -0.469 119.756 120.200 0.042 0.000 2.248 56 E HA 0.563 4.749 4.350 -0.273 0.000 0.267 56 E C -2.125 174.486 176.600 0.018 0.000 0.877 56 E CA -0.623 55.791 56.400 0.025 0.000 0.759 56 E CB 2.095 31.808 29.700 0.022 0.000 1.182 56 E HN 0.392 nan 8.360 nan 0.000 0.418 57 L N 3.972 125.201 121.223 0.009 0.000 2.372 57 L HA 0.278 4.454 4.340 -0.273 0.000 0.274 57 L C -1.023 175.847 176.870 0.001 0.000 0.988 57 L CA -0.094 54.748 54.840 0.004 0.000 0.833 57 L CB 1.347 43.406 42.059 -0.000 0.000 1.236 57 L HN 0.541 nan 8.230 nan 0.000 0.410 58 D N 4.349 124.750 120.400 0.001 0.000 2.701 58 D HA -0.209 4.268 4.640 -0.273 0.000 0.235 58 D C 1.155 177.455 176.300 0.001 0.000 1.155 58 D CA 1.501 55.501 54.000 0.000 0.000 0.649 58 D CB -0.941 39.858 40.800 -0.002 0.000 1.050 58 D HN 1.141 nan 8.370 nan 0.000 0.425 59 G N -0.815 107.987 108.800 0.003 0.000 2.155 59 G HA2 -0.351 3.446 3.960 -0.273 0.000 0.257 59 G HA3 -0.351 3.446 3.960 -0.273 0.000 0.257 59 G C 0.205 175.106 174.900 0.001 0.000 0.983 59 G CA 0.732 45.834 45.100 0.003 0.000 0.676 59 G HN 0.448 nan 8.290 nan 0.000 0.528 60 K N 0.384 120.784 120.400 0.000 0.000 2.259 60 K HA 0.472 4.629 4.320 -0.273 0.000 0.252 60 K C -2.892 173.707 176.600 -0.001 0.000 0.936 60 K CA -2.038 54.248 56.287 -0.003 0.000 0.810 60 K CB 2.656 35.152 32.500 -0.007 0.000 1.143 60 K HN -0.055 nan 8.250 nan 0.000 0.427 61 P HA 0.146 nan 4.420 nan 0.000 0.271 61 P C -0.782 176.515 177.300 -0.005 0.000 1.216 61 P CA -0.334 62.766 63.100 0.001 0.000 0.771 61 P CB 0.699 32.397 31.700 -0.002 0.000 0.864 62 V N 4.941 124.859 119.914 0.006 0.000 2.789 62 V HA 0.389 4.345 4.120 -0.273 0.000 0.311 62 V C -0.131 175.976 176.094 0.022 0.000 1.073 62 V CA -0.712 61.588 62.300 0.001 0.000 0.921 62 V CB 2.327 34.152 31.823 0.004 0.000 1.009 62 V HN 0.387 nan 8.190 nan 0.000 0.426 63 I N 4.142 124.718 120.570 0.010 0.000 2.412 63 I HA 0.482 4.488 4.170 -0.273 0.000 0.296 63 I C -0.281 175.873 176.117 0.060 0.000 0.987 63 I CA -0.494 60.833 61.300 0.044 0.000 1.180 63 I CB 1.922 39.936 38.000 0.024 0.000 1.340 63 I HN 0.250 nan 8.210 nan 0.000 0.455 64 V N 5.489 125.469 119.914 0.110 0.000 2.417 64 V HA 0.446 4.402 4.120 -0.273 0.000 0.291 64 V C -0.278 175.903 176.094 0.146 0.000 1.024 64 V CA -0.476 61.887 62.300 0.104 0.000 0.861 64 V CB 1.977 33.845 31.823 0.074 0.000 0.985 64 V HN 0.905 nan 8.190 nan 0.000 0.436 65 C N 4.888 124.269 119.300 0.134 0.000 2.642 65 C HA 0.686 4.982 4.460 -0.273 0.000 0.344 65 C C 0.380 175.471 174.990 0.167 0.000 1.110 65 C CA -0.388 58.731 59.018 0.169 0.000 1.298 65 C CB 1.110 28.954 27.740 0.174 0.000 1.827 65 C HN 1.050 nan 8.230 nan 0.000 0.467 66 S N 3.293 119.100 115.700 0.178 0.000 2.584 66 S HA 0.441 4.747 4.470 -0.273 0.000 0.273 66 S C 0.870 175.600 174.600 0.217 0.000 1.311 66 S CA 0.361 58.645 58.200 0.141 0.000 1.034 66 S CB 1.367 64.615 63.200 0.079 0.000 0.939 66 S HN 1.050 nan 8.310 nan 0.000 0.513 67 T N -1.343 113.296 114.554 0.142 0.000 2.990 67 T HA 0.530 4.716 4.350 -0.273 0.000 0.250 67 T C 1.183 175.906 174.700 0.038 0.000 1.041 67 T CA 0.229 62.438 62.100 0.181 0.000 1.010 67 T CB -0.846 68.092 68.868 0.117 0.000 1.003 67 T HN 1.874 nan 8.240 nan 0.000 0.499 68 G N 1.557 110.323 108.800 -0.056 0.000 2.828 68 G HA2 -0.129 3.667 3.960 -0.273 0.000 0.463 68 G HA3 -0.129 3.667 3.960 -0.273 0.000 0.463 68 G C -0.596 174.273 174.900 -0.052 0.000 1.394 68 G CA -0.522 44.510 45.100 -0.114 0.000 0.862 68 G HN 0.627 nan 8.290 nan 0.000 0.540 69 I N 2.246 122.781 120.570 -0.058 0.000 2.416 69 I HA 0.522 4.528 4.170 -0.273 0.000 0.288 69 I C 1.110 177.218 176.117 -0.016 0.000 1.051 69 I CA 1.259 62.540 61.300 -0.031 0.000 1.375 69 I CB 0.616 38.592 38.000 -0.041 0.000 1.407 69 I HN 1.973 nan 8.210 nan 0.000 0.516 70 G N 3.927 112.726 108.800 -0.001 0.000 2.619 70 G HA2 -0.065 3.731 3.960 -0.273 0.000 0.686 70 G HA3 -0.065 3.731 3.960 -0.273 0.000 0.686 70 G C 0.512 175.416 174.900 0.006 0.000 1.256 70 G CA -0.506 44.597 45.100 0.004 0.000 0.826 70 G HN 0.913 nan 8.290 nan 0.000 0.619 71 G N 0.707 109.509 108.800 0.002 0.000 2.586 71 G HA2 -0.024 3.772 3.960 -0.273 0.000 0.218 71 G HA3 -0.024 3.772 3.960 -0.273 0.000 0.218 71 G C 0.202 175.105 174.900 0.006 0.000 1.216 71 G CA 2.361 47.460 45.100 -0.001 0.000 0.786 71 G HN 0.736 nan 8.290 nan 0.000 0.583 72 P HA -0.192 nan 4.420 nan 0.000 0.214 72 P C 2.529 179.855 177.300 0.042 0.000 1.172 72 P CA 2.840 65.942 63.100 0.003 0.000 0.925 72 P CB -0.391 31.308 31.700 -0.002 0.000 0.793 73 S N -2.199 113.543 115.700 0.071 0.000 2.402 73 S HA -0.133 4.173 4.470 -0.273 0.000 0.229 73 S C 1.938 176.671 174.600 0.221 0.000 1.021 73 S CA 1.882 60.194 58.200 0.188 0.000 0.974 73 S CB -1.953 61.317 63.200 0.115 0.000 0.800 73 S HN 0.121 nan 8.310 nan 0.000 0.484 74 T N 3.098 117.715 114.554 0.106 0.000 2.684 74 T HA -0.130 4.056 4.350 -0.273 0.000 0.267 74 T C 2.328 177.022 174.700 -0.010 0.000 1.036 74 T CA 1.979 64.113 62.100 0.056 0.000 1.148 74 T CB -0.831 68.037 68.868 -0.000 0.000 0.863 74 T HN 0.792 nan 8.240 nan 0.000 0.436 75 S N 1.288 116.983 115.700 -0.008 0.000 2.419 75 S HA -0.065 4.242 4.470 -0.273 0.000 0.235 75 S C 2.052 176.649 174.600 -0.005 0.000 1.019 75 S CA 0.821 59.019 58.200 -0.003 0.000 0.982 75 S CB -0.812 62.474 63.200 0.143 0.000 0.789 75 S HN 0.530 nan 8.310 nan 0.000 0.490 76 I N 1.967 122.516 120.570 -0.035 0.000 2.193 76 I HA -0.068 3.939 4.170 -0.273 0.000 0.240 76 I C 3.177 179.162 176.117 -0.219 0.000 1.084 76 I CA 1.083 62.288 61.300 -0.158 0.000 1.365 76 I CB -0.985 36.829 38.000 -0.309 0.000 1.064 76 I HN 0.436 nan 8.210 nan 0.000 0.410 77 A N 0.831 123.523 122.820 -0.212 0.000 1.883 77 A HA -0.168 3.989 4.320 -0.273 0.000 0.217 77 A C 2.447 179.994 177.584 -0.061 0.000 1.186 77 A CA 1.972 53.901 52.037 -0.179 0.000 0.624 77 A CB -1.054 17.974 19.000 0.046 0.000 0.822 77 A HN 0.251 nan 8.150 nan 0.000 0.444 78 V N 0.174 120.016 119.914 -0.120 0.000 2.261 78 V HA -0.266 3.690 4.120 -0.273 0.000 0.246 78 V C 2.644 178.653 176.094 -0.141 0.000 1.047 78 V CA 2.512 64.635 62.300 -0.295 0.000 1.015 78 V CB -0.830 30.631 31.823 -0.603 0.000 0.642 78 V HN 0.767 nan 8.190 nan 0.000 0.446 79 E N 0.952 121.096 120.200 -0.095 0.000 2.049 79 E HA -0.262 3.924 4.350 -0.273 0.000 0.198 79 E C 2.079 178.702 176.600 0.039 0.000 1.007 79 E CA 2.180 58.578 56.400 -0.004 0.000 0.809 79 E CB -0.355 29.370 29.700 0.042 0.000 0.749 79 E HN 0.693 nan 8.360 nan 0.000 0.450 80 E N -0.161 120.049 120.200 0.018 0.000 2.107 80 E HA -0.099 4.087 4.350 -0.273 0.000 0.191 80 E C 2.329 178.969 176.600 0.066 0.000 0.982 80 E CA 0.919 57.339 56.400 0.034 0.000 0.809 80 E CB -0.146 29.552 29.700 -0.004 0.000 0.756 80 E HN 0.308 nan 8.360 nan 0.000 0.459 81 L N 0.702 121.991 121.223 0.110 0.000 2.083 81 L HA -0.166 4.010 4.340 -0.273 0.000 0.209 81 L C 2.571 179.558 176.870 0.195 0.000 1.083 81 L CA 0.889 55.831 54.840 0.171 0.000 0.752 81 L CB -0.411 41.829 42.059 0.302 0.000 0.899 81 L HN 0.141 nan 8.230 nan 0.000 0.433 82 A N -0.561 122.419 122.820 0.267 0.000 1.902 82 A HA -0.238 3.918 4.320 -0.273 0.000 0.217 82 A C 2.218 179.870 177.584 0.115 0.000 1.181 82 A CA 1.396 53.568 52.037 0.225 0.000 0.623 82 A CB -0.425 18.696 19.000 0.203 0.000 0.818 82 A HN 0.458 nan 8.150 nan 0.000 0.443 83 Q N -1.091 118.763 119.800 0.090 0.000 2.135 83 Q HA -0.139 4.038 4.340 -0.273 0.000 0.204 83 Q C 1.467 177.498 176.000 0.051 0.000 0.981 83 Q CA 1.076 56.916 55.803 0.063 0.000 0.856 83 Q CB -0.237 28.535 28.738 0.056 0.000 0.902 83 Q HN 0.472 nan 8.270 nan 0.000 0.425 84 L N -1.266 119.988 121.223 0.052 0.000 2.554 84 L HA 0.073 4.249 4.340 -0.273 0.000 0.226 84 L C 1.393 178.277 176.870 0.023 0.000 1.137 84 L CA 1.617 56.478 54.840 0.035 0.000 0.863 84 L CB -0.135 41.944 42.059 0.034 0.000 0.985 84 L HN 0.417 nan 8.230 nan 0.000 0.451 85 G N -1.608 107.209 108.800 0.029 0.000 2.205 85 G HA2 -0.172 3.624 3.960 -0.273 0.000 0.180 85 G HA3 -0.172 3.624 3.960 -0.273 0.000 0.180 85 G C 0.386 175.273 174.900 -0.023 0.000 1.004 85 G CA -0.434 44.671 45.100 0.009 0.000 0.670 85 G HN 0.076 nan 8.290 nan 0.000 0.496 86 I N 1.043 121.586 120.570 -0.045 0.000 2.618 86 I HA 0.280 4.286 4.170 -0.273 0.000 0.284 86 I C 1.318 177.322 176.117 -0.189 0.000 1.146 86 I CA 0.316 61.493 61.300 -0.205 0.000 1.425 86 I CB 0.996 38.767 38.000 -0.383 0.000 1.383 86 I HN 0.067 nan 8.210 nan 0.000 0.562 87 R N 2.900 123.256 120.500 -0.240 0.000 2.453 87 R HA 0.186 4.362 4.340 -0.273 0.000 0.233 87 R C -0.123 176.117 176.300 -0.099 0.000 0.895 87 R CA 0.299 56.351 56.100 -0.080 0.000 1.028 87 R CB 0.420 30.704 30.300 -0.027 0.000 1.255 87 R HN 0.534 nan 8.270 nan 0.000 0.571 88 T N 1.348 115.716 114.554 -0.309 0.000 2.812 88 T HA 0.577 4.764 4.350 -0.273 0.000 0.282 88 T C -0.853 173.605 174.700 -0.404 0.000 0.990 88 T CA -0.302 61.687 62.100 -0.185 0.000 0.960 88 T CB 1.203 70.009 68.868 -0.102 0.000 0.948 88 T HN -0.164 nan 8.240 nan 0.000 0.438 89 F N 2.632 122.579 119.950 -0.005 0.000 2.467 89 F HA 0.559 4.918 4.527 -0.281 0.000 0.336 89 F C -0.109 175.687 175.800 -0.007 0.000 1.123 89 F CA -1.096 56.900 58.000 -0.006 0.000 0.964 89 F CB 1.318 40.309 39.000 -0.013 0.000 1.136 89 F HN 0.187 nan 8.300 nan 0.000 0.447 90 L N 4.410 125.711 121.223 0.130 0.000 2.298 90 L HA 0.515 4.691 4.340 -0.273 0.000 0.284 90 L C -0.082 176.836 176.870 0.080 0.000 1.013 90 L CA -0.653 54.233 54.840 0.077 0.000 0.824 90 L CB 1.765 43.842 42.059 0.029 0.000 1.221 90 L HN 0.620 nan 8.230 nan 0.000 0.418 91 R N 3.947 124.486 120.500 0.066 0.000 2.349 91 R HA 0.509 4.685 4.340 -0.273 0.000 0.299 91 R C -1.005 175.312 176.300 0.028 0.000 1.027 91 R CA -0.492 55.638 56.100 0.050 0.000 0.958 91 R CB 1.438 31.761 30.300 0.037 0.000 1.047 91 R HN 0.472 nan 8.270 nan 0.000 0.468 92 I N 3.792 124.377 120.570 0.024 0.000 2.436 92 I HA 0.540 4.546 4.170 -0.273 0.000 0.289 92 I C -0.732 175.392 176.117 0.012 0.000 1.010 92 I CA -0.058 61.249 61.300 0.012 0.000 1.098 92 I CB 1.420 39.425 38.000 0.008 0.000 1.266 92 I HN 0.855 nan 8.210 nan 0.000 0.434 93 G N 4.621 113.426 108.800 0.009 0.000 2.866 93 G HA2 0.708 4.504 3.960 -0.273 0.000 0.289 93 G HA3 0.708 4.504 3.960 -0.273 0.000 0.289 93 G C -1.083 173.824 174.900 0.013 0.000 1.396 93 G CA -0.396 44.711 45.100 0.012 0.000 0.848 93 G HN 0.596 nan 8.290 nan 0.000 0.515 94 T N -2.784 111.782 114.554 0.019 0.000 2.887 94 T HA 0.749 4.935 4.350 -0.273 0.000 0.288 94 T C -0.455 174.265 174.700 0.035 0.000 1.021 94 T CA -0.641 61.475 62.100 0.026 0.000 1.000 94 T CB 2.076 70.961 68.868 0.029 0.000 1.034 94 T HN 0.900 nan 8.240 nan 0.000 0.467 95 T N -0.026 114.548 114.554 0.033 0.000 2.843 95 T HA 0.691 4.877 4.350 -0.273 0.000 0.302 95 T C -0.564 174.152 174.700 0.027 0.000 1.232 95 T CA -0.420 61.698 62.100 0.031 0.000 1.009 95 T CB 1.431 70.306 68.868 0.013 0.000 1.254 95 T HN 1.168 nan 8.240 nan 0.000 0.504 96 G N 1.456 110.271 108.800 0.025 0.000 2.370 96 G HA2 0.647 4.444 3.960 -0.273 0.000 0.317 96 G HA3 0.647 4.444 3.960 -0.273 0.000 0.317 96 G C -0.003 174.898 174.900 0.002 0.000 1.162 96 G CA -0.217 44.893 45.100 0.016 0.000 0.922 96 G HN 0.983 nan 8.290 nan 0.000 0.454 97 A N 2.091 124.893 122.820 -0.030 0.000 2.407 97 A HA 0.528 4.685 4.320 -0.273 0.000 0.248 97 A C 1.115 178.656 177.584 -0.072 0.000 1.082 97 A CA -0.295 51.693 52.037 -0.083 0.000 0.785 97 A CB 0.250 19.177 19.000 -0.122 0.000 1.020 97 A HN 1.292 nan 8.150 nan 0.000 0.489 98 I N -2.157 118.347 120.570 -0.111 0.000 4.154 98 I HA 0.230 4.236 4.170 -0.273 0.000 0.334 98 I C -0.022 176.045 176.117 -0.083 0.000 1.371 98 I CA -0.305 60.953 61.300 -0.070 0.000 1.110 98 I CB 0.191 38.139 38.000 -0.086 0.000 1.085 98 I HN 0.334 nan 8.210 nan 0.000 0.398 99 Q N 2.987 122.688 119.800 -0.165 0.000 2.241 99 Q HA 0.357 4.533 4.340 -0.273 0.000 0.254 99 Q C -1.793 174.072 176.000 -0.224 0.000 0.917 99 Q CA -2.116 53.566 55.803 -0.201 0.000 0.919 99 Q CB 1.617 30.123 28.738 -0.387 0.000 1.237 99 Q HN 0.066 nan 8.270 nan 0.000 0.434 100 P HA -0.135 nan 4.420 nan 0.000 0.226 100 P C 0.736 178.016 177.300 -0.033 0.000 1.153 100 P CA 1.328 64.406 63.100 -0.037 0.000 0.777 100 P CB 0.152 31.870 31.700 0.029 0.000 0.794 101 H N -1.313 117.724 119.070 -0.054 0.000 2.551 101 H HA 0.229 4.622 4.556 -0.272 0.000 0.266 101 H C 0.653 175.931 175.328 -0.083 0.000 0.964 101 H CA -0.290 55.731 56.048 -0.045 0.000 1.180 101 H CB -0.446 29.297 29.762 -0.031 0.000 1.408 101 H HN 0.114 nan 8.280 nan 0.000 0.563 102 I N 3.228 123.467 120.570 -0.552 0.000 2.371 102 I HA 0.058 4.064 4.170 -0.273 0.000 0.290 102 I C -0.201 175.834 176.117 -0.137 0.000 1.028 102 I CA -0.343 60.700 61.300 -0.429 0.000 1.345 102 I CB 0.793 38.433 38.000 -0.600 0.000 1.407 102 I HN 0.117 nan 8.210 nan 0.000 0.501 103 N N 4.991 123.693 118.700 0.002 0.000 2.430 103 N HA 0.329 4.905 4.740 -0.273 0.000 0.298 103 N C -0.613 174.916 175.510 0.032 0.000 1.130 103 N CA -0.600 52.465 53.050 0.025 0.000 0.894 103 N CB 2.152 40.673 38.487 0.058 0.000 1.209 103 N HN 0.155 nan 8.380 nan 0.000 0.503 104 V N 0.890 120.819 119.914 0.026 0.000 2.557 104 V HA 0.249 4.206 4.120 -0.273 0.000 0.301 104 V C 1.554 177.678 176.094 0.050 0.000 1.026 104 V CA 1.238 63.557 62.300 0.032 0.000 1.137 104 V CB -0.027 31.812 31.823 0.028 0.000 0.917 104 V HN 1.073 nan 8.190 nan 0.000 0.484 105 G N 3.659 112.495 108.800 0.059 0.000 2.284 105 G HA2 -0.177 3.619 3.960 -0.273 0.000 0.216 105 G HA3 -0.177 3.619 3.960 -0.273 0.000 0.216 105 G C -0.053 174.899 174.900 0.087 0.000 1.009 105 G CA -0.059 45.096 45.100 0.091 0.000 0.625 105 G HN 0.665 nan 8.290 nan 0.000 0.501 106 D N 0.577 121.019 120.400 0.069 0.000 2.400 106 D HA 0.460 4.936 4.640 -0.273 0.000 0.238 106 D C 0.486 176.798 176.300 0.020 0.000 1.157 106 D CA 0.186 54.223 54.000 0.061 0.000 0.889 106 D CB 1.685 42.596 40.800 0.186 0.000 1.199 106 D HN 0.252 nan 8.370 nan 0.000 0.436 107 V N 2.394 122.284 119.914 -0.039 0.000 2.435 107 V HA 0.324 4.281 4.120 -0.273 0.000 0.290 107 V C 0.059 176.149 176.094 -0.006 0.000 1.030 107 V CA -0.732 61.529 62.300 -0.065 0.000 0.881 107 V CB 1.244 32.964 31.823 -0.171 0.000 0.983 107 V HN 0.273 nan 8.190 nan 0.000 0.445 108 L N 5.463 126.691 121.223 0.008 0.000 2.305 108 L HA 0.613 4.790 4.340 -0.273 0.000 0.284 108 L C -0.620 176.249 176.870 -0.001 0.000 1.013 108 L CA -0.762 54.094 54.840 0.027 0.000 0.819 108 L CB 1.848 43.921 42.059 0.023 0.000 1.227 108 L HN 0.321 nan 8.230 nan 0.000 0.417 109 V N 2.018 121.932 119.914 -0.000 0.000 2.394 109 V HA 0.320 4.277 4.120 -0.273 0.000 0.282 109 V C 0.313 176.404 176.094 -0.006 0.000 1.031 109 V CA -0.339 61.953 62.300 -0.013 0.000 0.881 109 V CB 1.759 33.565 31.823 -0.028 0.000 0.982 109 V HN 0.737 nan 8.190 nan 0.000 0.451 110 T N 3.421 117.969 114.554 -0.011 0.000 2.767 110 T HA 0.251 4.438 4.350 -0.273 0.000 0.288 110 T C 1.246 175.943 174.700 -0.005 0.000 0.963 110 T CA 0.044 62.137 62.100 -0.011 0.000 1.019 110 T CB 1.359 70.216 68.868 -0.017 0.000 0.923 110 T HN 0.942 nan 8.240 nan 0.000 0.468 111 T N 0.664 115.218 114.554 -0.000 0.000 2.939 111 T HA 0.503 4.689 4.350 -0.273 0.000 0.254 111 T C 0.757 175.464 174.700 0.012 0.000 1.041 111 T CA 0.241 62.349 62.100 0.013 0.000 1.142 111 T CB 0.174 69.056 68.868 0.023 0.000 0.874 111 T HN 0.760 nan 8.240 nan 0.000 0.452 112 A N 0.076 122.894 122.820 -0.004 0.000 2.601 112 A HA 0.699 4.855 4.320 -0.273 0.000 0.291 112 A C -1.080 176.485 177.584 -0.032 0.000 1.075 112 A CA -0.851 51.181 52.037 -0.009 0.000 0.671 112 A CB 1.292 20.287 19.000 -0.008 0.000 1.277 112 A HN 0.208 nan 8.150 nan 0.000 0.417 113 S N -0.458 115.221 115.700 -0.034 0.000 2.536 113 S HA 0.600 4.906 4.470 -0.273 0.000 0.298 113 S C -0.438 174.109 174.600 -0.088 0.000 1.083 113 S CA -0.561 57.598 58.200 -0.067 0.000 0.995 113 S CB 1.714 64.884 63.200 -0.051 0.000 1.058 113 S HN 0.867 nan 8.310 nan 0.000 0.488 114 V N 3.038 122.847 119.914 -0.175 0.000 2.479 114 V HA 0.174 4.130 4.120 -0.273 0.000 0.281 114 V C 0.593 176.607 176.094 -0.134 0.000 1.031 114 V CA -0.007 62.154 62.300 -0.232 0.000 1.038 114 V CB -0.083 31.395 31.823 -0.574 0.000 0.981 114 V HN 0.685 nan 8.190 nan 0.000 0.478 115 R N 5.438 125.916 120.500 -0.038 0.000 2.612 115 R HA 0.291 4.467 4.340 -0.273 0.000 0.273 115 R C 0.049 176.394 176.300 0.075 0.000 1.376 115 R CA -0.084 56.033 56.100 0.029 0.000 1.171 115 R CB 0.006 30.347 30.300 0.069 0.000 1.151 115 R HN 0.666 nan 8.270 nan 0.000 0.560 116 L N 2.627 123.898 121.223 0.079 0.000 2.978 116 L HA 0.152 4.328 4.340 -0.273 0.000 0.239 116 L C 0.198 177.161 176.870 0.155 0.000 1.293 116 L CA -0.245 54.710 54.840 0.191 0.000 1.085 116 L CB -0.706 41.507 42.059 0.256 0.000 1.432 116 L HN 0.537 nan 8.230 nan 0.000 0.512 117 D N -1.504 118.961 120.400 0.110 0.000 2.553 117 D HA 0.310 4.787 4.640 -0.273 0.000 0.249 117 D C 0.685 177.036 176.300 0.085 0.000 1.062 117 D CA -0.340 53.707 54.000 0.079 0.000 1.085 117 D CB 1.930 42.760 40.800 0.049 0.000 1.350 117 D HN -0.067 nan 8.370 nan 0.000 0.575 118 G N -0.896 107.936 108.800 0.053 0.000 2.651 118 G HA2 0.204 4.000 3.960 -0.273 0.000 0.207 118 G HA3 0.204 4.000 3.960 -0.273 0.000 0.207 118 G C 1.339 176.242 174.900 0.006 0.000 1.131 118 G CA 0.671 45.802 45.100 0.052 0.000 0.816 118 G HN 0.609 nan 8.290 nan 0.000 0.534 119 A N 1.764 124.545 122.820 -0.064 0.000 1.933 119 A HA -0.037 4.119 4.320 -0.273 0.000 0.218 119 A C 2.699 180.386 177.584 0.172 0.000 1.175 119 A CA 2.522 54.495 52.037 -0.107 0.000 0.628 119 A CB -0.789 18.201 19.000 -0.015 0.000 0.814 119 A HN 0.780 nan 8.150 nan 0.000 0.444 120 S N 0.303 116.107 115.700 0.174 0.000 2.387 120 S HA -0.162 4.144 4.470 -0.273 0.000 0.230 120 S C 1.806 176.559 174.600 0.256 0.000 1.035 120 S CA 1.596 59.931 58.200 0.225 0.000 1.014 120 S CB -0.823 62.454 63.200 0.128 0.000 0.836 120 S HN 0.479 nan 8.310 nan 0.000 0.466 121 L N 0.665 122.021 121.223 0.221 0.000 2.265 121 L HA -0.051 4.126 4.340 -0.273 0.000 0.215 121 L C 2.512 179.486 176.870 0.174 0.000 1.117 121 L CA 1.351 56.307 54.840 0.194 0.000 0.782 121 L CB -0.783 41.388 42.059 0.187 0.000 0.914 121 L HN 0.520 nan 8.230 nan 0.000 0.441 122 H N -1.691 117.346 119.070 -0.056 0.000 2.555 122 H HA -0.015 4.382 4.556 -0.265 0.000 0.269 122 H C 1.492 176.522 175.328 -0.498 0.000 0.988 122 H CA 0.632 56.510 56.048 -0.283 0.000 1.178 122 H CB 0.352 29.879 29.762 -0.391 0.000 1.373 122 H HN 0.340 nan 8.280 nan 0.000 0.588 123 F N -0.071 119.906 119.950 0.045 0.000 2.602 123 F HA 0.412 4.773 4.527 -0.278 0.000 0.284 123 F C 0.961 176.676 175.800 -0.141 0.000 1.111 123 F CA 0.092 58.058 58.000 -0.058 0.000 1.405 123 F CB 0.931 39.879 39.000 -0.086 0.000 1.121 123 F HN -0.032 nan 8.300 nan 0.000 0.603 124 A N 0.121 122.967 122.820 0.044 0.000 2.589 124 A HA 0.589 4.745 4.320 -0.273 0.000 0.296 124 A C -2.792 174.821 177.584 0.048 0.000 1.062 124 A CA -1.411 50.585 52.037 -0.068 0.000 0.686 124 A CB 0.563 19.343 19.000 -0.367 0.000 1.282 124 A HN -0.187 nan 8.150 nan 0.000 0.404 125 P HA 0.099 nan 4.420 nan 0.000 0.270 125 P C 0.890 178.275 177.300 0.142 0.000 1.223 125 P CA -0.238 62.917 63.100 0.093 0.000 0.785 125 P CB 0.682 32.432 31.700 0.084 0.000 0.923 126 L N 2.007 123.301 121.223 0.118 0.000 2.129 126 L HA -0.209 3.967 4.340 -0.273 0.000 0.212 126 L C 2.252 179.202 176.870 0.133 0.000 1.087 126 L CA 1.885 56.799 54.840 0.124 0.000 0.757 126 L CB -1.202 40.916 42.059 0.099 0.000 0.896 126 L HN 0.459 nan 8.230 nan 0.000 0.434 127 E N -1.017 119.258 120.200 0.125 0.000 2.409 127 E HA -0.249 3.937 4.350 -0.273 0.000 0.198 127 E C 0.711 177.385 176.600 0.122 0.000 1.024 127 E CA 0.142 56.605 56.400 0.103 0.000 0.861 127 E CB -0.753 28.996 29.700 0.083 0.000 0.788 127 E HN 0.445 nan 8.360 nan 0.000 0.521 128 F N 4.083 124.057 119.950 0.039 0.000 2.456 128 F HA 0.221 4.585 4.527 -0.273 0.000 0.358 128 F C -2.004 173.815 175.800 0.032 0.000 1.095 128 F CA -2.695 55.327 58.000 0.036 0.000 1.216 128 F CB 0.787 39.814 39.000 0.045 0.000 1.125 128 F HN -0.175 nan 8.300 nan 0.000 0.549 129 P HA 0.111 nan 4.420 nan 0.000 0.276 129 P C -1.045 176.279 177.300 0.039 0.000 1.243 129 P CA -0.284 62.732 63.100 -0.140 0.000 0.768 129 P CB 1.145 32.692 31.700 -0.256 0.000 0.856 130 A N 4.243 127.118 122.820 0.092 0.000 3.052 130 A HA 0.211 4.368 4.320 -0.273 0.000 0.266 130 A C 0.382 177.996 177.584 0.051 0.000 1.855 130 A CA -0.270 51.829 52.037 0.103 0.000 1.473 130 A CB -1.050 17.987 19.000 0.063 0.000 1.038 130 A HN 0.486 nan 8.150 nan 0.000 0.619 131 V N 1.776 121.723 119.914 0.056 0.000 2.427 131 V HA 0.688 4.645 4.120 -0.273 0.000 0.286 131 V C 0.599 176.726 176.094 0.054 0.000 1.034 131 V CA -0.265 62.054 62.300 0.032 0.000 0.893 131 V CB 1.149 32.971 31.823 -0.003 0.000 0.982 131 V HN 0.892 nan 8.190 nan 0.000 0.452 132 A N 4.450 127.297 122.820 0.045 0.000 2.366 132 A HA 0.355 4.512 4.320 -0.273 0.000 0.249 132 A C 0.166 177.794 177.584 0.074 0.000 1.084 132 A CA 0.000 52.066 52.037 0.049 0.000 0.794 132 A CB 0.084 19.101 19.000 0.029 0.000 1.034 132 A HN 1.089 nan 8.150 nan 0.000 0.491 133 D N 0.241 120.687 120.400 0.076 0.000 2.424 133 D HA 0.091 4.567 4.640 -0.273 0.000 0.244 133 D C 0.665 177.032 176.300 0.112 0.000 1.134 133 D CA -0.036 54.026 54.000 0.103 0.000 0.881 133 D CB 0.150 41.002 40.800 0.088 0.000 1.191 133 D HN 0.411 nan 8.370 nan 0.000 0.445 134 F N 2.844 122.804 119.950 0.016 0.000 2.134 134 F HA -0.104 4.259 4.527 -0.273 0.000 0.299 134 F C 1.891 177.696 175.800 0.009 0.000 1.097 134 F CA 1.403 59.408 58.000 0.009 0.000 1.264 134 F CB 0.097 39.101 39.000 0.006 0.000 1.001 134 F HN 0.545 nan 8.300 nan 0.000 0.479 135 E N -0.501 119.697 120.200 -0.003 0.000 2.077 135 E HA -0.239 3.948 4.350 -0.273 0.000 0.193 135 E C 2.331 178.851 176.600 -0.132 0.000 0.989 135 E CA 1.638 57.983 56.400 -0.092 0.000 0.800 135 E CB -0.418 29.299 29.700 0.028 0.000 0.746 135 E HN 0.460 nan 8.360 nan 0.000 0.452 136 C N 0.242 119.501 119.300 -0.067 0.000 2.432 136 C HA -0.116 4.180 4.460 -0.273 0.000 0.277 136 C C 2.842 177.774 174.990 -0.096 0.000 1.249 136 C CA 1.156 60.141 59.018 -0.056 0.000 1.725 136 C CB -1.011 26.725 27.740 -0.007 0.000 2.028 136 C HN 0.513 nan 8.230 nan 0.000 0.477 137 T N 0.555 115.034 114.554 -0.125 0.000 2.708 137 T HA -0.174 4.013 4.350 -0.273 0.000 0.266 137 T C 1.809 176.388 174.700 -0.202 0.000 1.037 137 T CA 2.190 64.207 62.100 -0.138 0.000 1.146 137 T CB -0.561 68.235 68.868 -0.120 0.000 0.865 137 T HN 0.587 nan 8.240 nan 0.000 0.435 138 T N 1.907 116.253 114.554 -0.348 0.000 2.720 138 T HA -0.060 4.127 4.350 -0.273 0.000 0.268 138 T C 2.377 176.964 174.700 -0.188 0.000 1.037 138 T CA 1.225 63.120 62.100 -0.341 0.000 1.144 138 T CB -0.554 67.998 68.868 -0.527 0.000 0.864 138 T HN 0.446 nan 8.240 nan 0.000 0.444 139 A N 0.989 123.717 122.820 -0.153 0.000 1.902 139 A HA 0.001 4.157 4.320 -0.273 0.000 0.217 139 A C 2.298 179.835 177.584 -0.078 0.000 1.181 139 A CA 1.253 53.233 52.037 -0.094 0.000 0.623 139 A CB -0.818 18.139 19.000 -0.071 0.000 0.818 139 A HN 0.469 nan 8.150 nan 0.000 0.443 140 L N -0.779 120.397 121.223 -0.079 0.000 2.027 140 L HA -0.153 4.023 4.340 -0.273 0.000 0.206 140 L C 2.560 179.388 176.870 -0.069 0.000 1.074 140 L CA 1.115 55.917 54.840 -0.063 0.000 0.745 140 L CB -0.575 41.451 42.059 -0.055 0.000 0.898 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 V N -0.187 119.678 119.914 -0.081 0.000 2.332 141 V HA -0.318 3.638 4.120 -0.273 0.000 0.248 141 V C 2.411 178.463 176.094 -0.069 0.000 1.055 141 V CA 1.966 64.220 62.300 -0.076 0.000 1.038 141 V CB -0.403 31.370 31.823 -0.082 0.000 0.651 141 V HN 0.445 nan 8.190 nan 0.000 0.450 142 E N -0.293 119.864 120.200 -0.071 0.000 2.047 142 E HA -0.135 4.051 4.350 -0.273 0.000 0.191 142 E C 2.343 178.915 176.600 -0.047 0.000 0.987 142 E CA 1.155 57.521 56.400 -0.056 0.000 0.799 142 E CB -0.358 29.308 29.700 -0.056 0.000 0.752 142 E HN 0.580 nan 8.360 nan 0.000 0.449 143 A N 1.392 124.184 122.820 -0.047 0.000 1.917 143 A HA -0.224 3.932 4.320 -0.273 0.000 0.219 143 A C 2.377 179.937 177.584 -0.040 0.000 1.182 143 A CA 1.965 53.980 52.037 -0.037 0.000 0.633 143 A CB -0.804 18.175 19.000 -0.036 0.000 0.819 143 A HN 0.326 nan 8.150 nan 0.000 0.448 144 A N -0.727 122.059 122.820 -0.056 0.000 1.933 144 A HA -0.159 3.997 4.320 -0.273 0.000 0.218 144 A C 2.115 179.661 177.584 -0.065 0.000 1.175 144 A CA 2.034 54.026 52.037 -0.075 0.000 0.628 144 A CB -0.405 18.538 19.000 -0.095 0.000 0.814 144 A HN 0.552 nan 8.150 nan 0.000 0.444 145 K N 0.153 120.521 120.400 -0.053 0.000 2.057 145 K HA -0.130 4.027 4.320 -0.273 0.000 0.206 145 K C 2.350 178.934 176.600 -0.026 0.000 1.050 145 K CA 1.603 57.865 56.287 -0.042 0.000 0.935 145 K CB -0.162 32.315 32.500 -0.038 0.000 0.715 145 K HN 0.617 nan 8.250 nan 0.000 0.439 146 S N 0.634 116.321 115.700 -0.022 0.000 2.453 146 S HA -0.116 4.190 4.470 -0.273 0.000 0.231 146 S C 1.779 176.379 174.600 -0.000 0.000 1.005 146 S CA 0.962 59.155 58.200 -0.011 0.000 0.949 146 S CB -0.461 62.732 63.200 -0.012 0.000 0.774 146 S HN 0.478 nan 8.310 nan 0.000 0.510 147 I N -1.993 118.580 120.570 0.005 0.000 3.883 147 I HA 0.585 4.591 4.170 -0.273 0.000 0.326 147 I C 1.399 177.550 176.117 0.057 0.000 1.283 147 I CA 0.413 61.734 61.300 0.034 0.000 1.161 147 I CB -0.106 37.927 38.000 0.054 0.000 1.012 147 I HN 0.317 nan 8.210 nan 0.000 0.421 148 G N 1.153 109.967 108.800 0.023 0.000 2.179 148 G HA2 -0.266 3.530 3.960 -0.273 0.000 0.260 148 G HA3 -0.266 3.530 3.960 -0.273 0.000 0.260 148 G C 0.595 175.509 174.900 0.023 0.000 0.977 148 G CA 0.016 45.131 45.100 0.024 0.000 0.641 148 G HN 1.029 nan 8.290 nan 0.000 0.533 149 A N 0.443 123.256 122.820 -0.012 0.000 2.531 149 A HA 0.553 4.709 4.320 -0.273 0.000 0.236 149 A C 1.055 178.566 177.584 -0.121 0.000 1.062 149 A CA 1.509 53.468 52.037 -0.130 0.000 0.760 149 A CB 0.201 18.932 19.000 -0.447 0.000 0.995 149 A HN 1.870 nan 8.150 nan 0.000 0.501 150 T N 1.465 115.955 114.554 -0.106 0.000 2.723 150 T HA 0.506 4.692 4.350 -0.273 0.000 0.297 150 T C 0.006 174.560 174.700 -0.243 0.000 0.925 150 T CA -0.025 61.992 62.100 -0.138 0.000 1.030 150 T CB -0.267 68.558 68.868 -0.072 0.000 0.905 150 T HN 0.574 nan 8.240 nan 0.000 0.502 151 T N 5.314 119.673 114.554 -0.326 0.000 2.863 151 T HA 0.458 4.645 4.350 -0.273 0.000 0.285 151 T C -0.900 173.516 174.700 -0.475 0.000 1.009 151 T CA -0.738 61.178 62.100 -0.306 0.000 0.989 151 T CB 0.912 69.676 68.868 -0.173 0.000 1.004 151 T HN 0.704 nan 8.240 nan 0.000 0.455 152 H N 0.935 119.995 119.070 -0.017 0.000 2.538 152 H HA 0.563 4.955 4.556 -0.274 0.000 0.353 152 H C -0.961 174.362 175.328 -0.008 0.000 1.109 152 H CA -0.543 55.508 56.048 0.005 0.000 1.192 152 H CB 1.802 31.575 29.762 0.017 0.000 1.555 152 H HN 0.250 nan 8.280 nan 0.000 0.518 153 V N 2.236 122.214 119.914 0.106 0.000 2.417 153 V HA 0.709 4.665 4.120 -0.273 0.000 0.291 153 V C 0.539 176.666 176.094 0.055 0.000 1.024 153 V CA -0.218 62.114 62.300 0.052 0.000 0.861 153 V CB 1.386 33.222 31.823 0.022 0.000 0.985 153 V HN 1.089 nan 8.190 nan 0.000 0.436 154 G N 3.069 111.887 108.800 0.031 0.000 2.335 154 G HA2 0.419 4.215 3.960 -0.273 0.000 0.291 154 G HA3 0.419 4.215 3.960 -0.273 0.000 0.291 154 G C -1.429 173.467 174.900 -0.006 0.000 1.261 154 G CA -0.496 44.615 45.100 0.019 0.000 0.871 154 G HN 0.476 nan 8.290 nan 0.000 0.491 155 V N 0.644 120.546 119.914 -0.020 0.000 2.649 155 V HA 0.598 4.554 4.120 -0.273 0.000 0.292 155 V C 0.413 176.454 176.094 -0.089 0.000 1.055 155 V CA 0.056 62.327 62.300 -0.049 0.000 1.023 155 V CB 1.359 33.153 31.823 -0.048 0.000 0.992 155 V HN 0.768 nan 8.190 nan 0.000 0.480 156 T N 3.418 117.905 114.554 -0.112 0.000 2.856 156 T HA 0.635 4.821 4.350 -0.273 0.000 0.283 156 T C -0.085 174.479 174.700 -0.228 0.000 1.008 156 T CA -0.278 61.732 62.100 -0.151 0.000 0.997 156 T CB 1.622 70.433 68.868 -0.096 0.000 0.992 156 T HN 0.908 nan 8.240 nan 0.000 0.454 157 A N 2.256 124.875 122.820 -0.334 0.000 2.302 157 A HA 0.595 4.751 4.320 -0.273 0.000 0.295 157 A C 0.371 177.880 177.584 -0.124 0.000 1.235 157 A CA -0.399 51.395 52.037 -0.406 0.000 0.876 157 A CB 0.249 18.794 19.000 -0.758 0.000 1.133 157 A HN 0.621 nan 8.150 nan 0.000 0.533 158 S N 2.181 117.828 115.700 -0.089 0.000 2.520 158 S HA 0.532 4.838 4.470 -0.273 0.000 0.324 158 S C -0.132 174.479 174.600 0.018 0.000 1.069 158 S CA -0.320 57.871 58.200 -0.014 0.000 1.121 158 S CB 0.396 63.581 63.200 -0.026 0.000 0.971 158 S HN 1.022 nan 8.310 nan 0.000 0.463 159 S N 3.338 119.054 115.700 0.027 0.000 2.501 159 S HA 0.383 4.690 4.470 -0.273 0.000 0.301 159 S C 0.369 174.958 174.600 -0.019 0.000 1.096 159 S CA -0.604 57.596 58.200 0.000 0.000 1.063 159 S CB 1.308 64.451 63.200 -0.095 0.000 1.042 159 S HN 0.685 nan 8.310 nan 0.000 0.494 160 D N 2.047 122.444 120.400 -0.006 0.000 2.371 160 D HA 0.106 4.582 4.640 -0.273 0.000 0.221 160 D C 0.778 177.066 176.300 -0.020 0.000 0.986 160 D CA 0.865 54.865 54.000 0.000 0.000 0.899 160 D CB 0.164 40.981 40.800 0.028 0.000 0.902 160 D HN 0.734 nan 8.370 nan 0.000 0.530 161 T N -3.857 110.650 114.554 -0.077 0.000 2.916 161 T HA 0.305 4.491 4.350 -0.273 0.000 0.292 161 T C 0.513 175.156 174.700 -0.096 0.000 1.064 161 T CA -0.882 61.182 62.100 -0.059 0.000 1.011 161 T CB 1.286 70.103 68.868 -0.085 0.000 1.152 161 T HN -0.117 nan 8.240 nan 0.000 0.510 162 F N -0.323 119.499 119.950 -0.212 0.000 2.473 162 F HA 0.231 4.594 4.527 -0.273 0.000 0.294 162 F C 0.980 176.449 175.800 -0.551 0.000 1.103 162 F CA 0.542 58.300 58.000 -0.403 0.000 1.442 162 F CB -0.007 38.698 39.000 -0.492 0.000 1.097 162 F HN 0.653 nan 8.300 nan 0.000 0.547 163 Y N 0.771 121.037 120.300 -0.058 0.000 2.344 163 Y HA 0.164 4.550 4.550 -0.274 0.000 0.261 163 Y C -0.448 175.280 175.900 -0.287 0.000 1.080 163 Y CA 0.425 58.444 58.100 -0.135 0.000 1.151 163 Y CB -2.033 36.432 38.460 0.008 0.000 1.059 163 Y HN -0.214 nan 8.280 nan 0.000 0.490 164 P HA -0.097 nan 4.420 nan 0.000 0.216 164 P C 1.542 178.552 177.300 -0.484 0.000 1.153 164 P CA 2.253 65.204 63.100 -0.247 0.000 0.848 164 P CB -0.253 31.357 31.700 -0.150 0.000 0.787 165 G N -0.184 108.206 108.800 -0.682 0.000 2.509 165 G HA2 -0.202 3.595 3.960 -0.273 0.000 0.218 165 G HA3 -0.202 3.595 3.960 -0.273 0.000 0.218 165 G C 1.331 175.799 174.900 -0.721 0.000 1.124 165 G CA 0.296 44.721 45.100 -1.124 0.000 0.776 165 G HN 0.379 nan 8.290 nan 0.000 0.547 166 Q N -0.536 118.817 119.800 -0.745 0.000 2.189 166 Q HA 0.214 4.390 4.340 -0.273 0.000 0.221 166 Q C 0.047 175.705 176.000 -0.570 0.000 0.848 166 Q CA -0.308 54.800 55.803 -1.157 0.000 1.007 166 Q CB 0.425 28.374 28.738 -1.314 0.000 1.116 166 Q HN 0.540 nan 8.270 nan 0.000 0.481 167 E N 1.526 121.525 120.200 -0.335 0.000 2.294 167 E HA -0.250 3.936 4.350 -0.273 0.000 0.228 167 E C -0.787 175.686 176.600 -0.213 0.000 1.253 167 E CA 0.196 56.464 56.400 -0.219 0.000 0.716 167 E CB -0.349 29.378 29.700 0.045 0.000 1.184 167 E HN 0.347 nan 8.360 nan 0.000 0.374 168 R N -0.177 120.172 120.500 -0.252 0.000 2.340 168 R HA 0.152 4.329 4.340 -0.273 0.000 0.300 168 R C 0.391 176.613 176.300 -0.130 0.000 1.069 168 R CA 0.007 56.054 56.100 -0.089 0.000 0.984 168 R CB 0.442 30.723 30.300 -0.031 0.000 1.003 168 R HN 0.207 nan 8.270 nan 0.000 0.459 169 Y N -0.452 119.883 120.300 0.058 0.000 2.462 169 Y HA 0.018 4.405 4.550 -0.271 0.000 0.253 169 Y C 0.845 176.775 175.900 0.050 0.000 1.095 169 Y CA -0.069 58.060 58.100 0.049 0.000 1.283 169 Y CB 0.542 39.021 38.460 0.031 0.000 1.138 169 Y HN 0.507 nan 8.280 nan 0.000 0.522 170 D N 1.617 122.140 120.400 0.206 0.000 2.801 170 D HA 0.062 4.538 4.640 -0.273 0.000 0.232 170 D C 0.011 176.374 176.300 0.104 0.000 1.128 170 D CA 0.241 54.327 54.000 0.144 0.000 1.003 170 D CB -0.312 40.571 40.800 0.138 0.000 1.110 170 D HN 0.250 nan 8.370 nan 0.000 0.477 171 T N -2.638 111.949 114.554 0.056 0.000 2.888 171 T HA 0.161 4.347 4.350 -0.273 0.000 0.288 171 T C 1.035 175.735 174.700 0.000 0.000 1.063 171 T CA -0.856 61.227 62.100 -0.029 0.000 1.010 171 T CB 0.637 69.470 68.868 -0.059 0.000 1.214 171 T HN 0.081 nan 8.240 nan 0.000 0.533 172 Y N 1.592 121.820 120.300 -0.121 0.000 2.151 172 Y HA -0.163 4.224 4.550 -0.272 0.000 0.284 172 Y C 2.606 178.484 175.900 -0.037 0.000 1.166 172 Y CA 2.691 60.746 58.100 -0.076 0.000 1.163 172 Y CB -0.472 37.933 38.460 -0.092 0.000 0.974 172 Y HN 0.739 nan 8.280 nan 0.000 0.511 173 S N -1.331 114.286 115.700 -0.137 0.000 2.470 173 S HA 0.216 4.522 4.470 -0.273 0.000 0.222 173 S C 1.847 176.394 174.600 -0.088 0.000 1.024 173 S CA 0.457 58.541 58.200 -0.192 0.000 0.931 173 S CB -0.400 62.799 63.200 -0.002 0.000 0.791 173 S HN 1.014 nan 8.310 nan 0.000 0.513 174 G N 2.260 111.050 108.800 -0.016 0.000 2.168 174 G HA2 -0.322 3.474 3.960 -0.273 0.000 0.257 174 G HA3 -0.322 3.474 3.960 -0.273 0.000 0.257 174 G C 0.006 174.997 174.900 0.151 0.000 0.997 174 G CA 0.532 45.675 45.100 0.072 0.000 0.708 174 G HN 0.983 nan 8.290 nan 0.000 0.520 175 R N -1.512 119.039 120.500 0.086 0.000 2.778 175 R HA 0.815 4.991 4.340 -0.273 0.000 0.277 175 R C -0.930 175.374 176.300 0.008 0.000 0.977 175 R CA -1.109 55.059 56.100 0.114 0.000 0.950 175 R CB 2.245 32.597 30.300 0.087 0.000 1.165 175 R HN 0.167 nan 8.270 nan 0.000 0.474 176 V N 2.624 122.543 119.914 0.008 0.000 2.409 176 V HA 0.189 4.145 4.120 -0.273 0.000 0.291 176 V C 0.175 176.322 176.094 0.088 0.000 1.020 176 V CA -1.058 61.206 62.300 -0.059 0.000 0.848 176 V CB 1.747 33.404 31.823 -0.276 0.000 0.990 176 V HN 0.680 nan 8.190 nan 0.000 0.430 177 V N 6.503 126.493 119.914 0.127 0.000 2.872 177 V HA -0.073 3.883 4.120 -0.273 0.000 0.302 177 V C 1.974 178.178 176.094 0.185 0.000 1.166 177 V CA 1.096 63.497 62.300 0.169 0.000 1.298 177 V CB 0.609 32.562 31.823 0.218 0.000 0.894 177 V HN 1.011 nan 8.190 nan 0.000 0.509 178 R N 3.835 124.415 120.500 0.133 0.000 2.113 178 R HA -0.270 3.906 4.340 -0.273 0.000 0.244 178 R C 1.969 178.312 176.300 0.073 0.000 1.142 178 R CA 2.771 58.928 56.100 0.095 0.000 0.953 178 R CB -0.644 29.697 30.300 0.069 0.000 0.860 178 R HN 1.009 nan 8.270 nan 0.000 0.438 179 H N -0.902 118.150 119.070 -0.031 0.000 2.394 179 H HA -0.176 4.216 4.556 -0.273 0.000 0.297 179 H C 1.217 176.364 175.328 -0.301 0.000 1.113 179 H CA 2.534 58.465 56.048 -0.195 0.000 1.277 179 H CB -0.207 29.371 29.762 -0.305 0.000 1.370 179 H HN 0.302 nan 8.280 nan 0.000 0.506 180 F N -0.163 119.824 119.950 0.063 0.000 2.721 180 F HA 0.208 4.572 4.527 -0.270 0.000 0.301 180 F C 0.895 176.690 175.800 -0.008 0.000 1.096 180 F CA -0.239 57.774 58.000 0.022 0.000 1.308 180 F CB 0.342 39.393 39.000 0.085 0.000 1.086 180 F HN -0.176 nan 8.300 nan 0.000 0.587 181 K N 0.933 121.418 120.400 0.142 0.000 2.419 181 K HA 0.170 4.327 4.320 -0.273 0.000 0.282 181 K C 1.112 177.746 176.600 0.057 0.000 1.056 181 K CA 0.882 57.252 56.287 0.137 0.000 1.035 181 K CB 0.077 32.648 32.500 0.118 0.000 0.921 181 K HN 0.399 nan 8.250 nan 0.000 0.472 182 G N 2.102 110.958 108.800 0.093 0.000 2.148 182 G HA2 -0.341 3.455 3.960 -0.273 0.000 0.254 182 G HA3 -0.341 3.455 3.960 -0.273 0.000 0.254 182 G C 0.901 175.749 174.900 -0.087 0.000 0.981 182 G CA 0.816 45.923 45.100 0.011 0.000 0.670 182 G HN 0.692 nan 8.290 nan 0.000 0.528 183 S N -0.733 114.924 115.700 -0.071 0.000 2.402 183 S HA 0.017 4.323 4.470 -0.273 0.000 0.229 183 S C 2.257 176.643 174.600 -0.356 0.000 1.021 183 S CA 1.646 59.671 58.200 -0.291 0.000 0.974 183 S CB -0.256 62.953 63.200 0.015 0.000 0.800 183 S HN 0.681 nan 8.310 nan 0.000 0.484 184 M N 1.459 121.099 119.600 0.066 0.000 2.117 184 M HA -0.090 4.226 4.480 -0.273 0.000 0.262 184 M C 2.378 178.713 176.300 0.058 0.000 1.065 184 M CA 2.019 57.454 55.300 0.225 0.000 1.114 184 M CB -0.265 32.527 32.600 0.321 0.000 1.361 184 M HN 0.524 nan 8.290 nan 0.000 0.408 185 E N 0.024 120.220 120.200 -0.008 0.000 2.085 185 E HA -0.242 3.945 4.350 -0.273 0.000 0.194 185 E C 1.841 178.388 176.600 -0.088 0.000 0.994 185 E CA 1.431 57.813 56.400 -0.031 0.000 0.801 185 E CB -0.021 29.659 29.700 -0.034 0.000 0.743 185 E HN 0.532 nan 8.360 nan 0.000 0.453 186 E N -0.189 119.872 120.200 -0.233 0.000 2.051 186 E HA -0.191 3.995 4.350 -0.273 0.000 0.192 186 E C 1.883 178.385 176.600 -0.163 0.000 0.991 186 E CA 1.275 57.493 56.400 -0.303 0.000 0.799 186 E CB -0.322 29.047 29.700 -0.552 0.000 0.748 186 E HN 0.513 nan 8.360 nan 0.000 0.449 187 W N 1.411 122.703 121.300 -0.013 0.000 2.363 187 W HA -0.176 4.322 4.660 -0.269 0.000 0.296 187 W C 2.561 179.041 176.519 -0.066 0.000 1.212 187 W CA 0.209 57.522 57.345 -0.054 0.000 1.260 187 W CB -0.219 29.171 29.460 -0.117 0.000 1.131 187 W HN 0.172 nan 8.180 nan 0.000 0.530 188 Q N 0.345 120.233 119.800 0.147 0.000 2.020 188 Q HA -0.203 3.973 4.340 -0.273 0.000 0.202 188 Q C 2.538 178.574 176.000 0.060 0.000 0.982 188 Q CA 1.808 57.654 55.803 0.072 0.000 0.838 188 Q CB -0.618 28.146 28.738 0.043 0.000 0.899 188 Q HN 0.322 nan 8.270 nan 0.000 0.423 189 A N 0.585 123.429 122.820 0.040 0.000 1.972 189 A HA -0.156 4.000 4.320 -0.273 0.000 0.219 189 A C 1.842 179.453 177.584 0.046 0.000 1.169 189 A CA 1.353 53.406 52.037 0.027 0.000 0.635 189 A CB -0.406 18.592 19.000 -0.002 0.000 0.810 189 A HN 0.330 nan 8.150 nan 0.000 0.446 190 M N -1.065 118.584 119.600 0.081 0.000 2.628 190 M HA 0.196 4.512 4.480 -0.273 0.000 0.232 190 M C 1.265 177.615 176.300 0.083 0.000 1.128 190 M CA 0.709 56.067 55.300 0.096 0.000 1.040 190 M CB 0.156 32.854 32.600 0.163 0.000 1.608 190 M HN 0.589 nan 8.290 nan 0.000 0.507 191 G N 0.669 109.512 108.800 0.072 0.000 2.148 191 G HA2 -0.212 3.584 3.960 -0.273 0.000 0.254 191 G HA3 -0.212 3.584 3.960 -0.273 0.000 0.254 191 G C 0.090 175.009 174.900 0.033 0.000 0.981 191 G CA -0.154 44.980 45.100 0.056 0.000 0.670 191 G HN 0.331 nan 8.290 nan 0.000 0.528 192 V N 1.544 121.476 119.914 0.030 0.000 2.617 192 V HA 0.109 4.065 4.120 -0.273 0.000 0.304 192 V C 1.940 177.981 176.094 -0.088 0.000 1.040 192 V CA 1.242 63.514 62.300 -0.047 0.000 1.149 192 V CB 1.072 32.842 31.823 -0.088 0.000 0.914 192 V HN 0.417 nan 8.190 nan 0.000 0.487 193 M N 3.157 122.690 119.600 -0.112 0.000 2.236 193 M HA 0.064 4.380 4.480 -0.273 0.000 0.266 193 M C 0.649 176.842 176.300 -0.178 0.000 1.070 193 M CA 1.172 56.388 55.300 -0.141 0.000 1.137 193 M CB -0.055 32.481 32.600 -0.108 0.000 1.378 193 M HN 0.977 nan 8.290 nan 0.000 0.426 194 N N -1.908 116.665 118.700 -0.211 0.000 3.127 194 N HA 0.125 4.701 4.740 -0.273 0.000 0.239 194 N C -2.042 173.315 175.510 -0.256 0.000 1.407 194 N CA -0.663 52.269 53.050 -0.196 0.000 0.891 194 N CB 1.053 39.480 38.487 -0.101 0.000 1.447 194 N HN -0.110 nan 8.380 nan 0.000 0.507 195 Y N 0.059 120.300 120.300 -0.098 0.000 2.360 195 Y HA 0.489 4.874 4.550 -0.275 0.000 0.337 195 Y C 0.406 176.245 175.900 -0.102 0.000 1.039 195 Y CA -0.047 57.981 58.100 -0.121 0.000 1.109 195 Y CB 1.470 39.841 38.460 -0.148 0.000 1.201 195 Y HN 0.803 nan 8.280 nan 0.000 0.458 196 E N 0.045 120.300 120.200 0.092 0.000 2.408 196 E HA 0.496 4.682 4.350 -0.273 0.000 0.266 196 E C -1.008 175.610 176.600 0.030 0.000 1.025 196 E CA -0.713 55.715 56.400 0.046 0.000 0.881 196 E CB 1.132 30.848 29.700 0.026 0.000 1.660 196 E HN 0.455 nan 8.360 nan 0.000 0.458 197 M N -0.530 119.084 119.600 0.024 0.000 2.300 197 M HA 0.308 4.624 4.480 -0.273 0.000 0.313 197 M C -0.020 176.285 176.300 0.008 0.000 0.988 197 M CA 0.294 55.603 55.300 0.016 0.000 1.012 197 M CB 0.617 33.233 32.600 0.027 0.000 1.586 197 M HN 0.538 nan 8.290 nan 0.000 0.562 198 E N -0.909 119.293 120.200 0.003 0.000 2.500 198 E HA 0.064 4.250 4.350 -0.273 0.000 0.217 198 E C 1.814 178.404 176.600 -0.018 0.000 0.848 198 E CA 0.567 56.964 56.400 -0.006 0.000 1.217 198 E CB 0.331 30.030 29.700 -0.002 0.000 1.217 198 E HN 0.294 nan 8.360 nan 0.000 0.573 199 S N 0.923 116.614 115.700 -0.015 0.000 2.382 199 S HA -0.110 4.196 4.470 -0.273 0.000 0.228 199 S C 2.233 176.819 174.600 -0.025 0.000 1.027 199 S CA 0.966 59.154 58.200 -0.021 0.000 0.991 199 S CB -0.326 62.862 63.200 -0.019 0.000 0.823 199 S HN 0.229 nan 8.310 nan 0.000 0.469 200 A N 1.997 124.806 122.820 -0.017 0.000 1.873 200 A HA -0.091 4.065 4.320 -0.273 0.000 0.218 200 A C 2.485 180.062 177.584 -0.012 0.000 1.193 200 A CA 2.376 54.410 52.037 -0.005 0.000 0.629 200 A CB -1.840 17.165 19.000 0.008 0.000 0.826 200 A HN 0.579 nan 8.150 nan 0.000 0.447 201 T N -0.035 114.505 114.554 -0.025 0.000 2.674 201 T HA -0.146 4.040 4.350 -0.273 0.000 0.265 201 T C 1.878 176.483 174.700 -0.160 0.000 1.039 201 T CA 1.567 63.630 62.100 -0.060 0.000 1.150 201 T CB -0.460 68.384 68.868 -0.041 0.000 0.864 201 T HN 0.355 nan 8.240 nan 0.000 0.427 202 L N 1.070 122.212 121.223 -0.135 0.000 1.989 202 L HA -0.023 4.153 4.340 -0.273 0.000 0.211 202 L C 2.226 178.994 176.870 -0.170 0.000 1.071 202 L CA 1.719 56.450 54.840 -0.182 0.000 0.749 202 L CB -0.721 41.269 42.059 -0.114 0.000 0.890 202 L HN 0.245 nan 8.230 nan 0.000 0.431 203 L N -1.269 119.903 121.223 -0.084 0.000 2.046 203 L HA -0.191 3.986 4.340 -0.273 0.000 0.208 203 L C 2.389 179.249 176.870 -0.017 0.000 1.077 203 L CA 1.740 56.561 54.840 -0.032 0.000 0.747 203 L CB -1.293 40.770 42.059 0.007 0.000 0.896 203 L HN 0.324 nan 8.230 nan 0.000 0.432 204 T N 0.734 115.272 114.554 -0.027 0.000 2.708 204 T HA -0.219 3.967 4.350 -0.273 0.000 0.266 204 T C 1.875 176.475 174.700 -0.167 0.000 1.037 204 T CA 1.958 64.062 62.100 0.005 0.000 1.146 204 T CB -0.263 68.633 68.868 0.047 0.000 0.865 204 T HN 0.449 nan 8.240 nan 0.000 0.435 205 M N 0.216 119.574 119.600 -0.403 0.000 2.229 205 M HA -0.019 4.297 4.480 -0.273 0.000 0.264 205 M C 2.237 178.286 176.300 -0.418 0.000 1.063 205 M CA 1.499 56.343 55.300 -0.759 0.000 1.114 205 M CB -1.055 30.564 32.600 -1.635 0.000 1.387 205 M HN 0.181 nan 8.290 nan 0.000 0.420 206 C N 1.278 120.410 119.300 -0.280 0.000 2.486 206 C HA 0.167 4.464 4.460 -0.273 0.000 0.279 206 C C 3.282 178.257 174.990 -0.025 0.000 1.302 206 C CA 0.988 59.925 59.018 -0.136 0.000 1.720 206 C CB -1.100 26.589 27.740 -0.085 0.000 2.030 206 C HN 0.767 nan 8.230 nan 0.000 0.490 207 A N 0.939 123.776 122.820 0.030 0.000 1.969 207 A HA -0.120 4.037 4.320 -0.273 0.000 0.218 207 A C 2.165 179.846 177.584 0.162 0.000 1.169 207 A CA 2.070 54.204 52.037 0.161 0.000 0.635 207 A CB -0.601 18.585 19.000 0.309 0.000 0.810 207 A HN 0.697 nan 8.150 nan 0.000 0.445 208 S N -1.727 113.946 115.700 -0.046 0.000 2.575 208 S HA 0.141 4.448 4.470 -0.273 0.000 0.215 208 S C 0.888 175.444 174.600 -0.073 0.000 0.966 208 S CA 0.291 58.366 58.200 -0.208 0.000 0.911 208 S CB 0.015 62.885 63.200 -0.550 0.000 0.780 208 S HN 0.623 nan 8.310 nan 0.000 0.514 209 Q N 0.387 120.172 119.800 -0.025 0.000 2.089 209 Q HA 0.346 4.522 4.340 -0.273 0.000 0.248 209 Q C 0.547 176.568 176.000 0.035 0.000 0.828 209 Q CA -0.045 55.762 55.803 0.007 0.000 1.102 209 Q CB 0.953 29.691 28.738 -0.001 0.000 1.221 209 Q HN 0.604 nan 8.270 nan 0.000 0.455 210 G N 1.592 110.423 108.800 0.051 0.000 2.283 210 G HA2 -0.279 3.517 3.960 -0.273 0.000 0.280 210 G HA3 -0.279 3.517 3.960 -0.273 0.000 0.280 210 G C -0.166 174.781 174.900 0.078 0.000 1.029 210 G CA 0.389 45.528 45.100 0.065 0.000 0.840 210 G HN 0.293 nan 8.290 nan 0.000 0.505 211 L N -0.581 120.694 121.223 0.087 0.000 2.346 211 L HA 0.576 4.753 4.340 -0.273 0.000 0.276 211 L C 0.919 177.875 176.870 0.143 0.000 1.006 211 L CA -1.145 53.779 54.840 0.141 0.000 0.817 211 L CB 1.537 43.716 42.059 0.201 0.000 1.272 211 L HN 0.070 nan 8.230 nan 0.000 0.421 212 R N 2.137 122.727 120.500 0.150 0.000 2.340 212 R HA 0.679 4.856 4.340 -0.273 0.000 0.300 212 R C -0.514 175.888 176.300 0.170 0.000 1.069 212 R CA -0.330 55.844 56.100 0.123 0.000 0.984 212 R CB 1.197 31.544 30.300 0.079 0.000 1.003 212 R HN 0.690 nan 8.270 nan 0.000 0.459 213 A N 1.646 124.541 122.820 0.126 0.000 2.414 213 A HA 0.789 4.945 4.320 -0.273 0.000 0.306 213 A C -0.596 177.030 177.584 0.070 0.000 1.054 213 A CA -0.629 51.482 52.037 0.124 0.000 0.724 213 A CB 2.182 21.230 19.000 0.080 0.000 1.267 213 A HN 0.753 nan 8.150 nan 0.000 0.418 214 G N -0.270 108.566 108.800 0.061 0.000 2.605 214 G HA2 0.684 4.480 3.960 -0.273 0.000 0.296 214 G HA3 0.684 4.480 3.960 -0.273 0.000 0.296 214 G C -1.169 173.746 174.900 0.024 0.000 1.304 214 G CA -0.565 44.551 45.100 0.027 0.000 0.941 214 G HN 1.173 nan 8.290 nan 0.000 0.475 215 M N 1.695 121.300 119.600 0.007 0.000 2.224 215 M HA 0.688 5.004 4.480 -0.273 0.000 0.281 215 M C -1.899 174.398 176.300 -0.005 0.000 1.025 215 M CA -0.800 54.502 55.300 0.004 0.000 0.954 215 M CB 1.846 34.447 32.600 0.000 0.000 1.639 215 M HN 0.698 nan 8.290 nan 0.000 0.461 216 V N 4.153 124.064 119.914 -0.004 0.000 2.925 216 V HA 1.053 5.010 4.120 -0.273 0.000 0.311 216 V C -1.549 174.541 176.094 -0.007 0.000 1.104 216 V CA 0.157 62.450 62.300 -0.012 0.000 0.954 216 V CB 1.988 33.799 31.823 -0.021 0.000 1.022 216 V HN 1.218 nan 8.190 nan 0.000 0.427 217 A N 3.601 126.416 122.820 -0.009 0.000 2.572 217 A HA 0.918 5.074 4.320 -0.273 0.000 0.295 217 A C -0.245 177.338 177.584 -0.002 0.000 1.072 217 A CA -0.170 51.866 52.037 -0.002 0.000 0.691 217 A CB 1.845 20.847 19.000 0.003 0.000 1.291 217 A HN 1.568 nan 8.150 nan 0.000 0.404 218 G N -0.059 108.745 108.800 0.007 0.000 2.348 218 G HA2 0.526 4.322 3.960 -0.273 0.000 0.312 218 G HA3 0.526 4.322 3.960 -0.273 0.000 0.312 218 G C -0.485 174.428 174.900 0.021 0.000 1.126 218 G CA -0.337 44.772 45.100 0.015 0.000 0.865 218 G HN 0.912 nan 8.290 nan 0.000 0.474 219 V N 3.363 123.291 119.914 0.023 0.000 2.470 219 V HA 0.149 4.105 4.120 -0.273 0.000 0.276 219 V C 1.229 177.340 176.094 0.028 0.000 1.040 219 V CA 0.077 62.389 62.300 0.020 0.000 1.008 219 V CB 0.810 32.642 31.823 0.013 0.000 0.990 219 V HN 0.777 nan 8.190 nan 0.000 0.477 220 I N 3.142 123.730 120.570 0.029 0.000 4.154 220 I HA 0.599 4.606 4.170 -0.273 0.000 0.334 220 I C 0.005 176.142 176.117 0.033 0.000 1.371 220 I CA 0.093 61.413 61.300 0.033 0.000 1.110 220 I CB 1.222 39.244 38.000 0.036 0.000 1.085 220 I HN 0.413 nan 8.210 nan 0.000 0.398 221 V N 1.417 121.347 119.914 0.027 0.000 3.023 221 V HA 0.413 4.369 4.120 -0.273 0.000 0.294 221 V C -1.836 174.264 176.094 0.009 0.000 1.324 221 V CA -0.523 61.792 62.300 0.024 0.000 0.979 221 V CB 2.237 34.081 31.823 0.035 0.000 1.093 221 V HN 0.366 nan 8.190 nan 0.000 0.434 222 N N 5.331 124.035 118.700 0.005 0.000 2.425 222 N HA 0.384 4.960 4.740 -0.273 0.000 0.268 222 N C 0.567 176.081 175.510 0.006 0.000 0.991 222 N CA -0.594 52.451 53.050 -0.008 0.000 0.931 222 N CB 1.691 40.167 38.487 -0.019 0.000 1.130 222 N HN 0.627 nan 8.380 nan 0.000 0.493 223 R N 1.116 121.623 120.500 0.011 0.000 2.316 223 R HA -0.020 4.156 4.340 -0.273 0.000 0.202 223 R C 1.290 177.611 176.300 0.036 0.000 1.029 223 R CA 0.724 56.844 56.100 0.034 0.000 1.018 223 R CB -0.564 29.779 30.300 0.071 0.000 0.888 223 R HN 0.673 nan 8.270 nan 0.000 0.471 224 T N -2.656 111.910 114.554 0.020 0.000 3.160 224 T HA 0.028 4.214 4.350 -0.273 0.000 0.257 224 T C 1.446 176.159 174.700 0.021 0.000 1.147 224 T CA 0.536 62.648 62.100 0.021 0.000 1.064 224 T CB 0.220 69.094 68.868 0.009 0.000 0.949 224 T HN 0.268 nan 8.240 nan 0.000 0.526 225 Q N -0.125 119.688 119.800 0.021 0.000 2.620 225 Q HA 0.310 4.486 4.340 -0.273 0.000 0.232 225 Q C 0.387 176.403 176.000 0.028 0.000 0.836 225 Q CA 0.085 55.901 55.803 0.021 0.000 0.938 225 Q CB 0.669 29.417 28.738 0.017 0.000 1.242 225 Q HN 0.469 nan 8.270 nan 0.000 0.624 226 Q N -0.315 119.503 119.800 0.031 0.000 2.484 226 Q HA 0.291 4.467 4.340 -0.273 0.000 0.285 226 Q C -0.024 176.001 176.000 0.041 0.000 1.097 226 Q CA -0.321 55.505 55.803 0.039 0.000 0.802 226 Q CB 2.238 31.000 28.738 0.040 0.000 1.444 226 Q HN 0.051 nan 8.270 nan 0.000 0.429 227 E N 0.014 120.246 120.200 0.053 0.000 2.127 227 E HA 0.090 4.276 4.350 -0.273 0.000 0.191 227 E C 0.011 176.644 176.600 0.055 0.000 0.964 227 E CA 0.571 56.998 56.400 0.045 0.000 0.832 227 E CB 0.638 30.384 29.700 0.078 0.000 0.790 227 E HN 0.325 nan 8.360 nan 0.000 0.465 228 I N 2.276 122.902 120.570 0.094 0.000 2.404 228 I HA 0.290 4.296 4.170 -0.273 0.000 0.293 228 I C -2.336 173.835 176.117 0.091 0.000 0.992 228 I CA -3.037 58.340 61.300 0.128 0.000 1.149 228 I CB 0.926 39.018 38.000 0.153 0.000 1.315 228 I HN -0.189 nan 8.210 nan 0.000 0.446 229 P HA 0.123 nan 4.420 nan 0.000 0.270 229 P C -0.680 176.651 177.300 0.050 0.000 1.223 229 P CA -0.232 62.906 63.100 0.064 0.000 0.785 229 P CB 0.460 32.200 31.700 0.066 0.000 0.923 230 N N 0.492 119.215 118.700 0.038 0.000 2.498 230 N HA 0.226 4.803 4.740 -0.273 0.000 0.287 230 N C 0.958 176.482 175.510 0.024 0.000 1.097 230 N CA -0.388 52.679 53.050 0.030 0.000 0.973 230 N CB 1.123 39.625 38.487 0.025 0.000 1.153 230 N HN 0.347 nan 8.380 nan 0.000 0.472 231 A N 1.302 124.133 122.820 0.018 0.000 2.067 231 A HA -0.172 3.984 4.320 -0.273 0.000 0.219 231 A C 1.894 179.483 177.584 0.009 0.000 1.158 231 A CA 1.125 53.168 52.037 0.011 0.000 0.661 231 A CB -0.464 18.540 19.000 0.007 0.000 0.801 231 A HN 0.852 nan 8.150 nan 0.000 0.452 232 E N -0.647 119.559 120.200 0.010 0.000 2.058 232 E HA -0.229 3.958 4.350 -0.273 0.000 0.194 232 E C 1.444 178.047 176.600 0.006 0.000 0.997 232 E CA 1.819 58.223 56.400 0.007 0.000 0.801 232 E CB -0.577 29.128 29.700 0.008 0.000 0.746 232 E HN 0.356 nan 8.360 nan 0.000 0.450 233 T N -1.049 113.511 114.554 0.010 0.000 3.182 233 T HA 0.285 4.471 4.350 -0.273 0.000 0.277 233 T C 1.361 176.069 174.700 0.014 0.000 1.013 233 T CA -0.322 61.784 62.100 0.010 0.000 0.900 233 T CB -0.179 68.697 68.868 0.013 0.000 1.098 233 T HN 0.127 nan 8.240 nan 0.000 0.543 234 M N 0.255 119.863 119.600 0.013 0.000 2.159 234 M HA -0.011 4.305 4.480 -0.273 0.000 0.263 234 M C 2.135 178.441 176.300 0.011 0.000 1.063 234 M CA 1.710 57.019 55.300 0.015 0.000 1.110 234 M CB -0.003 32.604 32.600 0.011 0.000 1.374 234 M HN 0.180 nan 8.290 nan 0.000 0.411 235 K N -0.708 119.694 120.400 0.003 0.000 2.186 235 K HA -0.095 4.061 4.320 -0.273 0.000 0.202 235 K C 1.968 178.566 176.600 -0.003 0.000 1.052 235 K CA 0.684 56.969 56.287 -0.003 0.000 0.965 235 K CB -0.035 32.459 32.500 -0.011 0.000 0.746 235 K HN 0.362 nan 8.250 nan 0.000 0.457 236 Q N 0.200 119.998 119.800 -0.003 0.000 2.224 236 Q HA -0.100 4.076 4.340 -0.273 0.000 0.203 236 Q C 1.246 177.251 176.000 0.008 0.000 0.970 236 Q CA 1.287 57.083 55.803 -0.012 0.000 0.865 236 Q CB 0.259 28.988 28.738 -0.016 0.000 0.922 236 Q HN 0.258 nan 8.270 nan 0.000 0.445 237 T N 0.008 114.584 114.554 0.038 0.000 2.976 237 T HA -0.087 4.099 4.350 -0.273 0.000 0.257 237 T C 1.457 176.206 174.700 0.082 0.000 1.051 237 T CA 0.788 62.937 62.100 0.082 0.000 1.141 237 T CB -0.012 68.895 68.868 0.064 0.000 0.881 237 T HN 0.364 nan 8.240 nan 0.000 0.461 238 E N 1.195 121.421 120.200 0.043 0.000 2.049 238 E HA -0.160 4.026 4.350 -0.273 0.000 0.198 238 E C 2.225 178.846 176.600 0.036 0.000 1.007 238 E CA 1.297 57.715 56.400 0.029 0.000 0.809 238 E CB -0.114 29.590 29.700 0.007 0.000 0.749 238 E HN 0.266 nan 8.360 nan 0.000 0.450 239 S N -0.550 115.166 115.700 0.026 0.000 2.419 239 S HA -0.166 4.141 4.470 -0.273 0.000 0.233 239 S C 1.583 176.222 174.600 0.065 0.000 1.016 239 S CA 0.799 59.009 58.200 0.016 0.000 0.974 239 S CB -0.330 62.859 63.200 -0.019 0.000 0.786 239 S HN 0.365 nan 8.310 nan 0.000 0.492 240 H N 1.504 120.565 119.070 -0.014 0.000 2.284 240 H HA 0.175 4.567 4.556 -0.274 0.000 0.304 240 H C 2.299 177.619 175.328 -0.013 0.000 1.069 240 H CA 1.526 57.566 56.048 -0.012 0.000 1.327 240 H CB -0.755 29.002 29.762 -0.008 0.000 1.387 240 H HN 0.349 nan 8.280 nan 0.000 0.498 241 A N 0.065 122.945 122.820 0.100 0.000 1.969 241 A HA -0.070 4.086 4.320 -0.273 0.000 0.218 241 A C 2.848 180.442 177.584 0.016 0.000 1.169 241 A CA 1.399 53.442 52.037 0.010 0.000 0.635 241 A CB -0.832 18.169 19.000 0.001 0.000 0.810 241 A HN 0.270 nan 8.150 nan 0.000 0.445 242 V N 0.030 119.960 119.914 0.027 0.000 2.287 242 V HA -0.304 3.652 4.120 -0.273 0.000 0.248 242 V C 2.513 178.615 176.094 0.012 0.000 1.053 242 V CA 2.506 64.812 62.300 0.010 0.000 1.027 242 V CB -0.644 31.178 31.823 -0.002 0.000 0.646 242 V HN 0.618 nan 8.190 nan 0.000 0.447 243 K N -0.367 120.053 120.400 0.033 0.000 2.074 243 K HA -0.204 3.952 4.320 -0.273 0.000 0.209 243 K C 1.871 178.483 176.600 0.020 0.000 1.048 243 K CA 1.883 58.190 56.287 0.033 0.000 0.926 243 K CB -0.338 32.203 32.500 0.068 0.000 0.713 243 K HN 0.430 nan 8.250 nan 0.000 0.444 244 I N -0.620 119.959 120.570 0.015 0.000 2.252 244 I HA -0.238 3.769 4.170 -0.273 0.000 0.245 244 I C 2.137 178.244 176.117 -0.016 0.000 1.102 244 I CA 0.734 62.027 61.300 -0.012 0.000 1.385 244 I CB -0.192 37.782 38.000 -0.043 0.000 1.064 244 I HN 0.008 nan 8.210 nan 0.000 0.414 245 V N 0.210 120.117 119.914 -0.012 0.000 2.407 245 V HA -0.211 3.745 4.120 -0.273 0.000 0.248 245 V C 2.372 178.460 176.094 -0.010 0.000 1.055 245 V CA 1.676 63.970 62.300 -0.011 0.000 1.049 245 V CB 0.107 31.928 31.823 -0.005 0.000 0.662 245 V HN 0.219 nan 8.190 nan 0.000 0.455 246 V N -0.021 119.888 119.914 -0.008 0.000 2.358 246 V HA -0.210 3.746 4.120 -0.273 0.000 0.246 246 V C 2.501 178.589 176.094 -0.009 0.000 1.047 246 V CA 2.257 64.552 62.300 -0.008 0.000 1.035 246 V CB -0.654 31.164 31.823 -0.007 0.000 0.658 246 V HN 0.668 nan 8.190 nan 0.000 0.452 247 E N 0.967 121.161 120.200 -0.009 0.000 2.077 247 E HA -0.177 4.009 4.350 -0.273 0.000 0.193 247 E C 2.115 178.705 176.600 -0.018 0.000 0.989 247 E CA 1.715 58.108 56.400 -0.011 0.000 0.800 247 E CB -0.521 29.173 29.700 -0.010 0.000 0.746 247 E HN 0.492 nan 8.360 nan 0.000 0.452 248 A N 0.829 123.636 122.820 -0.022 0.000 1.940 248 A HA -0.081 4.076 4.320 -0.273 0.000 0.219 248 A C 2.454 180.023 177.584 -0.025 0.000 1.176 248 A CA 2.185 54.205 52.037 -0.028 0.000 0.631 248 A CB -1.071 17.910 19.000 -0.031 0.000 0.814 248 A HN 0.404 nan 8.150 nan 0.000 0.446 249 A N -0.401 122.407 122.820 -0.020 0.000 1.877 249 A HA -0.185 3.972 4.320 -0.273 0.000 0.216 249 A C 2.209 179.781 177.584 -0.020 0.000 1.186 249 A CA 1.723 53.748 52.037 -0.021 0.000 0.620 249 A CB -0.525 18.464 19.000 -0.018 0.000 0.822 249 A HN 0.524 nan 8.150 nan 0.000 0.443 250 R N -0.851 119.640 120.500 -0.016 0.000 2.113 250 R HA -0.177 4.000 4.340 -0.273 0.000 0.244 250 R C 2.421 178.712 176.300 -0.015 0.000 1.142 250 R CA 2.096 58.188 56.100 -0.014 0.000 0.953 250 R CB -0.262 30.031 30.300 -0.011 0.000 0.860 250 R HN 0.500 nan 8.270 nan 0.000 0.438 251 R N -0.183 120.306 120.500 -0.019 0.000 2.189 251 R HA -0.049 4.128 4.340 -0.273 0.000 0.223 251 R C 1.620 177.907 176.300 -0.021 0.000 1.092 251 R CA 0.860 56.948 56.100 -0.021 0.000 0.989 251 R CB 0.047 30.330 30.300 -0.028 0.000 0.876 251 R HN 0.229 nan 8.270 nan 0.000 0.457 252 L N 0.232 121.441 121.223 -0.022 0.000 2.607 252 L HA 0.169 4.345 4.340 -0.273 0.000 0.228 252 L C 0.395 177.253 176.870 -0.020 0.000 1.123 252 L CA -0.251 54.577 54.840 -0.021 0.000 0.890 252 L CB 0.163 42.207 42.059 -0.025 0.000 1.103 252 L HN 0.043 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.176 4.340 -0.273 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502