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 1ahh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNSDNLRLD GKCAIITGAG AGIGKEIAIT FATAGASVVV SDINADAANH DATA SEQUENCE VVDEIQQLGG QAFACRCDIT SEQELSALAD FAISKLGKVD ILVNNAGGGG DATA SEQUENCE PKPFDMPMAD FRRAYELNVF SFFHLSQLVA PEMEKNGGGV ILTITSMAAE DATA SEQUENCE NKNINMTSYA SSKAAASHLV RNMAFDLGEK NIRVNGIAPG AILTDALKSV DATA SEQUENCE ITPEIEQKML QHTPIRRLGQ PQDIANAALF LCSPAASWVS GQILTVSGGG DATA SEQUENCE VQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 F N 4.848 124.802 119.950 0.006 0.000 2.612 2 F HA 0.229 4.757 4.527 0.002 0.000 0.389 2 F C -0.394 175.411 175.800 0.008 0.000 1.055 2 F CA 0.874 58.879 58.000 0.008 0.000 1.232 2 F CB 0.252 39.254 39.000 0.004 0.000 1.044 2 F HN 0.575 nan 8.300 nan 0.000 0.560 3 N N 3.815 122.191 118.700 -0.540 0.000 2.576 3 N HA 0.103 4.844 4.740 0.002 0.000 0.269 3 N C 0.402 175.507 175.510 -0.675 0.000 1.058 3 N CA 0.102 52.844 53.050 -0.512 0.000 0.860 3 N CB 1.311 39.667 38.487 -0.219 0.000 1.249 3 N HN 0.631 nan 8.380 nan 0.000 0.525 4 S N 1.704 116.888 115.700 -0.860 0.000 2.420 4 S HA -0.148 4.323 4.470 0.002 0.000 0.237 4 S C 0.915 175.365 174.600 -0.250 0.000 1.023 4 S CA 1.012 58.881 58.200 -0.551 0.000 0.991 4 S CB 0.026 63.044 63.200 -0.304 0.000 0.792 4 S HN 0.484 nan 8.310 nan 0.000 0.488 5 D N 1.997 122.276 120.400 -0.202 0.000 2.224 5 D HA 0.005 4.646 4.640 0.002 0.000 0.205 5 D C 1.548 177.782 176.300 -0.109 0.000 0.965 5 D CA 0.741 54.667 54.000 -0.122 0.000 0.852 5 D CB -0.641 40.101 40.800 -0.096 0.000 0.947 5 D HN 0.610 nan 8.370 nan 0.000 0.494 6 N N 0.035 118.659 118.700 -0.126 0.000 2.381 6 N HA -0.069 4.672 4.740 0.002 0.000 0.182 6 N C 0.873 176.350 175.510 -0.055 0.000 1.025 6 N CA 0.205 53.206 53.050 -0.083 0.000 0.888 6 N CB 0.226 38.670 38.487 -0.071 0.000 0.965 6 N HN 0.013 nan 8.380 nan 0.000 0.438 7 L N 0.994 122.179 121.223 -0.063 0.000 2.653 7 L HA 0.223 4.564 4.340 0.002 0.000 0.232 7 L C 0.162 177.007 176.870 -0.040 0.000 1.169 7 L CA 0.622 55.456 54.840 -0.010 0.000 0.951 7 L CB -0.856 41.218 42.059 0.024 0.000 1.181 7 L HN 0.119 nan 8.230 nan 0.000 0.460 8 R N -0.529 119.928 120.500 -0.071 0.000 2.854 8 R HA 0.487 4.829 4.340 0.002 0.000 0.271 8 R C -0.385 175.847 176.300 -0.114 0.000 0.994 8 R CA -0.958 55.090 56.100 -0.086 0.000 0.945 8 R CB 2.004 32.265 30.300 -0.066 0.000 1.194 8 R HN -0.177 nan 8.270 nan 0.000 0.476 9 L N 1.743 122.883 121.223 -0.138 0.000 3.094 9 L HA 0.220 4.561 4.340 0.002 0.000 0.254 9 L C -0.516 176.302 176.870 -0.086 0.000 1.298 9 L CA -0.044 54.707 54.840 -0.148 0.000 1.050 9 L CB -0.758 41.147 42.059 -0.256 0.000 1.420 9 L HN 0.517 nan 8.230 nan 0.000 0.548 10 D N 1.804 122.166 120.400 -0.063 0.000 2.502 10 D HA 0.166 4.807 4.640 0.002 0.000 0.249 10 D C 1.395 177.679 176.300 -0.027 0.000 1.188 10 D CA 1.218 55.195 54.000 -0.038 0.000 0.890 10 D CB 0.980 41.760 40.800 -0.034 0.000 1.140 10 D HN 0.531 nan 8.370 nan 0.000 0.505 11 G N 2.164 110.956 108.800 -0.013 0.000 2.143 11 G HA2 -0.266 3.695 3.960 0.002 0.000 0.248 11 G HA3 -0.266 3.695 3.960 0.002 0.000 0.248 11 G C 0.287 175.187 174.900 -0.001 0.000 0.991 11 G CA 0.041 45.139 45.100 -0.003 0.000 0.689 11 G HN 0.380 nan 8.290 nan 0.000 0.522 12 K N -0.376 120.021 120.400 -0.004 0.000 2.118 12 K HA 0.624 4.946 4.320 0.002 0.000 0.267 12 K C 0.044 176.667 176.600 0.037 0.000 0.991 12 K CA -0.555 55.733 56.287 0.002 0.000 0.916 12 K CB 1.550 34.034 32.500 -0.027 0.000 1.041 12 K HN 0.182 nan 8.250 nan 0.000 0.455 13 C N 1.835 121.164 119.300 0.048 0.000 2.298 13 C HA 0.717 5.179 4.460 0.002 0.000 0.323 13 C C 0.198 175.246 174.990 0.097 0.000 1.284 13 C CA -0.891 58.171 59.018 0.074 0.000 1.577 13 C CB 0.427 28.195 27.740 0.047 0.000 2.249 13 C HN 0.761 nan 8.230 nan 0.000 0.497 14 A N 4.103 127.008 122.820 0.142 0.000 2.350 14 A HA 0.911 5.232 4.320 0.002 0.000 0.324 14 A C -0.777 176.886 177.584 0.132 0.000 1.118 14 A CA -0.439 51.699 52.037 0.169 0.000 0.783 14 A CB 0.671 19.856 19.000 0.308 0.000 1.236 14 A HN 0.828 nan 8.150 nan 0.000 0.457 15 I N 1.956 122.586 120.570 0.099 0.000 2.441 15 I HA 0.467 4.638 4.170 0.002 0.000 0.295 15 I C -0.827 175.313 176.117 0.038 0.000 0.994 15 I CA -0.403 60.946 61.300 0.082 0.000 1.144 15 I CB 1.667 39.711 38.000 0.073 0.000 1.314 15 I HN 0.475 nan 8.210 nan 0.000 0.445 16 I N 4.543 125.123 120.570 0.017 0.000 2.500 16 I HA 0.208 4.379 4.170 0.002 0.000 0.286 16 I C -0.191 175.912 176.117 -0.024 0.000 1.063 16 I CA -0.377 60.898 61.300 -0.040 0.000 1.062 16 I CB 2.084 40.024 38.000 -0.101 0.000 1.223 16 I HN 0.469 nan 8.210 nan 0.000 0.435 17 T N 3.732 118.272 114.554 -0.024 0.000 2.913 17 T HA 0.275 4.626 4.350 0.002 0.000 0.297 17 T C 1.013 175.695 174.700 -0.030 0.000 1.029 17 T CA 0.715 62.806 62.100 -0.014 0.000 1.104 17 T CB 1.062 69.931 68.868 0.002 0.000 0.964 17 T HN 1.024 nan 8.240 nan 0.000 0.532 18 G N 1.608 110.394 108.800 -0.022 0.000 2.395 18 G HA2 -0.149 3.812 3.960 0.002 0.000 0.300 18 G HA3 -0.149 3.812 3.960 0.002 0.000 0.300 18 G C 0.603 175.482 174.900 -0.034 0.000 0.998 18 G CA 0.203 45.288 45.100 -0.026 0.000 1.046 18 G HN 1.056 nan 8.290 nan 0.000 0.513 19 A N -0.562 122.238 122.820 -0.034 0.000 2.379 19 A HA 0.608 4.929 4.320 0.002 0.000 0.236 19 A C 2.218 179.784 177.584 -0.030 0.000 1.272 19 A CA 1.411 53.422 52.037 -0.042 0.000 0.886 19 A CB 0.008 18.978 19.000 -0.049 0.000 0.962 19 A HN 1.322 nan 8.150 nan 0.000 0.504 20 G N -0.621 108.169 108.800 -0.017 0.000 2.464 20 G HA2 0.368 4.330 3.960 0.002 0.000 0.217 20 G HA3 0.368 4.330 3.960 0.002 0.000 0.217 20 G C 0.616 175.520 174.900 0.007 0.000 1.138 20 G CA 1.071 46.170 45.100 -0.001 0.000 0.793 20 G HN 0.937 nan 8.290 nan 0.000 0.539 21 A N -2.420 120.398 122.820 -0.004 0.000 2.552 21 A HA 0.766 5.087 4.320 0.002 0.000 0.288 21 A C 1.056 178.633 177.584 -0.012 0.000 1.193 21 A CA 0.374 52.412 52.037 0.000 0.000 0.713 21 A CB 0.254 19.257 19.000 0.005 0.000 1.305 21 A HN 1.667 nan 8.150 nan 0.000 0.424 22 G N -0.178 108.617 108.800 -0.008 0.000 2.684 22 G HA2 -0.322 3.639 3.960 0.002 0.000 0.332 22 G HA3 -0.322 3.639 3.960 0.002 0.000 0.332 22 G C 1.114 176.002 174.900 -0.020 0.000 1.306 22 G CA 1.180 46.273 45.100 -0.012 0.000 1.002 22 G HN 1.247 nan 8.290 nan 0.000 0.545 23 I N 1.435 121.990 120.570 -0.025 0.000 2.118 23 I HA -0.145 4.026 4.170 0.002 0.000 0.241 23 I C 3.188 179.272 176.117 -0.056 0.000 1.070 23 I CA 2.135 63.415 61.300 -0.034 0.000 1.327 23 I CB -0.882 37.097 38.000 -0.034 0.000 1.034 23 I HN 0.622 nan 8.210 nan 0.000 0.405 24 G N 0.621 109.383 108.800 -0.064 0.000 2.440 24 G HA2 -0.318 3.643 3.960 0.002 0.000 0.218 24 G HA3 -0.318 3.643 3.960 0.002 0.000 0.218 24 G C 1.689 176.538 174.900 -0.085 0.000 1.154 24 G CA 1.049 46.096 45.100 -0.088 0.000 0.767 24 G HN 0.348 nan 8.290 nan 0.000 0.552 25 K N 0.272 120.638 120.400 -0.056 0.000 2.032 25 K HA -0.175 4.146 4.320 0.002 0.000 0.209 25 K C 2.371 178.940 176.600 -0.051 0.000 1.048 25 K CA 1.804 58.060 56.287 -0.051 0.000 0.927 25 K CB -0.178 32.303 32.500 -0.033 0.000 0.712 25 K HN 0.259 nan 8.250 nan 0.000 0.441 26 E N 0.838 121.014 120.200 -0.039 0.000 2.150 26 E HA -0.113 4.238 4.350 0.002 0.000 0.193 26 E C 1.787 178.373 176.600 -0.024 0.000 0.985 26 E CA 1.174 57.561 56.400 -0.021 0.000 0.814 26 E CB -0.096 29.600 29.700 -0.007 0.000 0.752 26 E HN 0.444 nan 8.360 nan 0.000 0.466 27 I N -0.030 120.488 120.570 -0.086 0.000 2.353 27 I HA -0.200 3.971 4.170 0.002 0.000 0.248 27 I C 2.277 178.260 176.117 -0.223 0.000 1.119 27 I CA 0.841 62.027 61.300 -0.190 0.000 1.417 27 I CB -0.312 37.457 38.000 -0.385 0.000 1.078 27 I HN 0.160 nan 8.210 nan 0.000 0.421 28 A N 1.262 123.988 122.820 -0.158 0.000 1.858 28 A HA -0.171 4.150 4.320 0.002 0.000 0.216 28 A C 2.290 179.886 177.584 0.020 0.000 1.190 28 A CA 1.560 53.548 52.037 -0.081 0.000 0.617 28 A CB -0.820 18.140 19.000 -0.068 0.000 0.827 28 A HN 0.359 nan 8.150 nan 0.000 0.443 29 I N -0.540 120.035 120.570 0.007 0.000 2.315 29 I HA -0.193 3.978 4.170 0.002 0.000 0.248 29 I C 2.468 178.632 176.117 0.077 0.000 1.117 29 I CA 1.645 62.960 61.300 0.026 0.000 1.404 29 I CB -0.534 37.465 38.000 -0.002 0.000 1.071 29 I HN 0.257 nan 8.210 nan 0.000 0.419 30 T N 0.686 115.310 114.554 0.116 0.000 2.812 30 T HA -0.087 4.264 4.350 0.002 0.000 0.264 30 T C 1.664 176.515 174.700 0.251 0.000 1.042 30 T CA 1.186 63.385 62.100 0.165 0.000 1.140 30 T CB -0.238 68.740 68.868 0.183 0.000 0.870 30 T HN 0.060 nan 8.240 nan 0.000 0.445 31 F N 2.014 121.971 119.950 0.011 0.000 2.051 31 F HA 0.028 4.556 4.527 0.002 0.000 0.296 31 F C 2.723 178.528 175.800 0.008 0.000 1.122 31 F CA 0.589 58.597 58.000 0.013 0.000 1.201 31 F CB -1.298 37.710 39.000 0.014 0.000 0.978 31 F HN 0.128 nan 8.300 nan 0.000 0.472 32 A N -1.017 121.929 122.820 0.210 0.000 1.940 32 A HA -0.210 4.111 4.320 0.002 0.000 0.219 32 A C 2.205 179.821 177.584 0.053 0.000 1.176 32 A CA 2.346 54.442 52.037 0.098 0.000 0.631 32 A CB -1.333 17.702 19.000 0.058 0.000 0.814 32 A HN 0.389 nan 8.150 nan 0.000 0.446 33 T N -0.460 114.128 114.554 0.057 0.000 3.055 33 T HA 0.227 4.578 4.350 0.002 0.000 0.265 33 T C 1.580 176.293 174.700 0.021 0.000 1.111 33 T CA 0.951 63.071 62.100 0.033 0.000 1.118 33 T CB -0.108 68.782 68.868 0.036 0.000 0.909 33 T HN 0.534 nan 8.240 nan 0.000 0.501 34 A N 0.165 122.994 122.820 0.015 0.000 2.379 34 A HA 0.610 4.932 4.320 0.002 0.000 0.236 34 A C 1.720 179.278 177.584 -0.043 0.000 1.272 34 A CA 0.479 52.502 52.037 -0.025 0.000 0.886 34 A CB -0.417 18.545 19.000 -0.064 0.000 0.962 34 A HN 0.549 nan 8.150 nan 0.000 0.504 35 G N -2.226 106.563 108.800 -0.019 0.000 2.184 35 G HA2 0.168 4.129 3.960 0.002 0.000 0.206 35 G HA3 0.168 4.129 3.960 0.002 0.000 0.206 35 G C 0.352 175.246 174.900 -0.010 0.000 0.995 35 G CA 0.032 45.121 45.100 -0.019 0.000 0.651 35 G HN 1.525 nan 8.290 nan 0.000 0.511 36 A N 0.091 122.912 122.820 0.001 0.000 2.306 36 A HA 0.858 5.180 4.320 0.002 0.000 0.330 36 A C 0.468 178.095 177.584 0.072 0.000 1.146 36 A CA 0.454 52.510 52.037 0.031 0.000 0.827 36 A CB 1.103 20.122 19.000 0.031 0.000 1.178 36 A HN 0.964 nan 8.150 nan 0.000 0.490 37 S N -0.097 115.655 115.700 0.088 0.000 2.525 37 S HA 0.557 5.028 4.470 0.002 0.000 0.278 37 S C -0.299 174.395 174.600 0.156 0.000 1.234 37 S CA -0.478 57.793 58.200 0.118 0.000 1.058 37 S CB 1.125 64.418 63.200 0.155 0.000 0.983 37 S HN 0.587 nan 8.310 nan 0.000 0.495 38 V N 2.867 122.876 119.914 0.158 0.000 2.823 38 V HA 0.504 4.625 4.120 0.002 0.000 0.312 38 V C -0.416 175.812 176.094 0.222 0.000 1.072 38 V CA -0.808 61.593 62.300 0.169 0.000 0.937 38 V CB 2.056 33.951 31.823 0.120 0.000 1.013 38 V HN 0.631 nan 8.190 nan 0.000 0.430 39 V N 3.920 123.964 119.914 0.218 0.000 2.398 39 V HA 0.401 4.522 4.120 0.002 0.000 0.286 39 V C -0.203 175.987 176.094 0.159 0.000 1.026 39 V CA -0.486 61.981 62.300 0.280 0.000 0.868 39 V CB 1.914 33.920 31.823 0.304 0.000 0.982 39 V HN 0.628 nan 8.190 nan 0.000 0.443 40 V N 4.866 124.860 119.914 0.134 0.000 2.364 40 V HA 0.412 4.533 4.120 0.002 0.000 0.272 40 V C 0.350 176.462 176.094 0.030 0.000 1.036 40 V CA 0.144 62.475 62.300 0.052 0.000 0.880 40 V CB 1.565 33.403 31.823 0.025 0.000 0.991 40 V HN 0.873 nan 8.190 nan 0.000 0.460 41 S N 3.979 119.684 115.700 0.008 0.000 2.578 41 S HA 0.708 5.180 4.470 0.002 0.000 0.301 41 S C -1.127 173.460 174.600 -0.021 0.000 1.091 41 S CA -0.490 57.700 58.200 -0.017 0.000 1.032 41 S CB 1.318 64.513 63.200 -0.008 0.000 1.064 41 S HN 0.925 nan 8.310 nan 0.000 0.508 42 D N 1.561 121.943 120.400 -0.030 0.000 2.766 42 D HA 0.085 4.726 4.640 0.002 0.000 0.244 42 D C 0.169 176.455 176.300 -0.023 0.000 1.198 42 D CA -0.486 53.501 54.000 -0.021 0.000 0.739 42 D CB 1.049 41.839 40.800 -0.016 0.000 1.379 42 D HN 0.543 nan 8.370 nan 0.000 0.437 43 I N 1.886 122.447 120.570 -0.015 0.000 3.001 43 I HA -0.010 4.162 4.170 0.002 0.000 0.268 43 I C 0.421 176.531 176.117 -0.013 0.000 1.267 43 I CA 0.744 62.037 61.300 -0.013 0.000 1.472 43 I CB -0.051 37.945 38.000 -0.006 0.000 1.089 43 I HN 0.215 nan 8.210 nan 0.000 0.468 44 N N 0.467 119.160 118.700 -0.012 0.000 2.621 44 N HA 0.266 5.007 4.740 0.002 0.000 0.237 44 N C 0.912 176.419 175.510 -0.006 0.000 0.997 44 N CA 0.180 53.225 53.050 -0.007 0.000 0.918 44 N CB 1.205 39.691 38.487 -0.002 0.000 1.122 44 N HN 0.173 nan 8.380 nan 0.000 0.510 45 A N 3.073 125.886 122.820 -0.012 0.000 1.972 45 A HA -0.166 4.155 4.320 0.002 0.000 0.219 45 A C 1.642 179.230 177.584 0.007 0.000 1.169 45 A CA 1.302 53.331 52.037 -0.013 0.000 0.635 45 A CB -0.163 18.824 19.000 -0.021 0.000 0.810 45 A HN 0.682 nan 8.150 nan 0.000 0.446 46 D N 0.226 120.632 120.400 0.011 0.000 2.092 46 D HA -0.105 4.537 4.640 0.002 0.000 0.193 46 D C 2.317 178.647 176.300 0.050 0.000 0.994 46 D CA 1.741 55.755 54.000 0.023 0.000 0.828 46 D CB -0.533 40.273 40.800 0.010 0.000 0.963 46 D HN 0.400 nan 8.370 nan 0.000 0.450 47 A N 1.046 123.892 122.820 0.044 0.000 1.883 47 A HA -0.114 4.207 4.320 0.002 0.000 0.217 47 A C 2.327 179.948 177.584 0.062 0.000 1.186 47 A CA 2.661 54.740 52.037 0.070 0.000 0.624 47 A CB -0.869 18.155 19.000 0.040 0.000 0.822 47 A HN 0.254 nan 8.150 nan 0.000 0.444 48 A N 0.092 122.928 122.820 0.027 0.000 1.877 48 A HA -0.221 4.100 4.320 0.002 0.000 0.216 48 A C 2.011 179.604 177.584 0.014 0.000 1.186 48 A CA 1.726 53.768 52.037 0.009 0.000 0.620 48 A CB -0.709 18.288 19.000 -0.006 0.000 0.822 48 A HN 0.594 nan 8.150 nan 0.000 0.443 49 N N -1.103 117.616 118.700 0.032 0.000 2.166 49 N HA -0.202 4.540 4.740 0.002 0.000 0.186 49 N C 1.733 177.278 175.510 0.058 0.000 1.019 49 N CA 1.785 54.859 53.050 0.040 0.000 0.856 49 N CB -0.455 38.058 38.487 0.044 0.000 0.993 49 N HN 0.797 nan 8.380 nan 0.000 0.426 50 H N 1.207 120.274 119.070 -0.006 0.000 2.353 50 H HA 0.023 4.580 4.556 0.002 0.000 0.300 50 H C 1.962 177.285 175.328 -0.009 0.000 1.090 50 H CA 1.247 57.291 56.048 -0.007 0.000 1.327 50 H CB -0.351 29.407 29.762 -0.007 0.000 1.383 50 H HN -0.118 nan 8.280 nan 0.000 0.508 51 V N -0.092 119.669 119.914 -0.255 0.000 2.343 51 V HA -0.223 3.898 4.120 0.002 0.000 0.247 51 V C 2.691 178.673 176.094 -0.187 0.000 1.051 51 V CA 1.480 63.606 62.300 -0.289 0.000 1.036 51 V CB -0.616 31.125 31.823 -0.137 0.000 0.654 51 V HN 0.340 nan 8.190 nan 0.000 0.451 52 V N 0.136 119.987 119.914 -0.106 0.000 2.295 52 V HA -0.263 3.858 4.120 0.002 0.000 0.246 52 V C 2.321 178.358 176.094 -0.096 0.000 1.049 52 V CA 2.205 64.454 62.300 -0.086 0.000 1.024 52 V CB -0.707 31.086 31.823 -0.049 0.000 0.648 52 V HN 0.562 nan 8.190 nan 0.000 0.447 53 D N -0.203 120.154 120.400 -0.073 0.000 2.106 53 D HA -0.232 4.409 4.640 0.002 0.000 0.191 53 D C 2.169 178.427 176.300 -0.071 0.000 0.997 53 D CA 1.742 55.714 54.000 -0.046 0.000 0.834 53 D CB -0.278 40.533 40.800 0.019 0.000 0.956 53 D HN 0.560 nan 8.370 nan 0.000 0.448 54 E N 0.133 120.253 120.200 -0.134 0.000 2.118 54 E HA -0.162 4.190 4.350 0.002 0.000 0.195 54 E C 2.337 178.882 176.600 -0.092 0.000 0.992 54 E CA 0.573 56.895 56.400 -0.129 0.000 0.804 54 E CB -0.060 29.487 29.700 -0.255 0.000 0.741 54 E HN 0.280 nan 8.360 nan 0.000 0.458 55 I N 0.603 121.113 120.570 -0.099 0.000 2.252 55 I HA -0.286 3.885 4.170 0.002 0.000 0.245 55 I C 2.455 178.533 176.117 -0.064 0.000 1.102 55 I CA 1.145 62.401 61.300 -0.072 0.000 1.385 55 I CB -0.263 37.693 38.000 -0.074 0.000 1.064 55 I HN 0.196 nan 8.210 nan 0.000 0.414 56 Q N 0.120 119.874 119.800 -0.077 0.000 2.170 56 Q HA -0.283 4.058 4.340 0.002 0.000 0.203 56 Q C 2.150 178.123 176.000 -0.044 0.000 0.976 56 Q CA 1.331 57.091 55.803 -0.070 0.000 0.858 56 Q CB -0.184 28.506 28.738 -0.080 0.000 0.907 56 Q HN 0.538 nan 8.270 nan 0.000 0.433 57 Q N 0.360 120.138 119.800 -0.037 0.000 2.124 57 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 57 Q C 1.254 177.243 176.000 -0.018 0.000 0.977 57 Q CA 0.846 56.636 55.803 -0.021 0.000 0.850 57 Q CB 0.197 28.927 28.738 -0.014 0.000 0.901 57 Q HN 0.235 nan 8.270 nan 0.000 0.429 58 L N -0.261 120.949 121.223 -0.022 0.000 2.610 58 L HA 0.165 4.506 4.340 0.002 0.000 0.232 58 L C 1.224 178.086 176.870 -0.014 0.000 1.149 58 L CA 1.465 56.297 54.840 -0.014 0.000 0.872 58 L CB -0.307 41.744 42.059 -0.013 0.000 0.992 58 L HN 0.442 nan 8.230 nan 0.000 0.447 59 G N -1.279 107.509 108.800 -0.021 0.000 2.136 59 G HA2 -0.188 3.773 3.960 0.002 0.000 0.242 59 G HA3 -0.188 3.773 3.960 0.002 0.000 0.242 59 G C 0.638 175.523 174.900 -0.024 0.000 0.989 59 G CA 0.030 45.118 45.100 -0.020 0.000 0.682 59 G HN 0.683 nan 8.290 nan 0.000 0.522 60 G N -1.224 107.557 108.800 -0.033 0.000 2.471 60 G HA2 0.632 4.593 3.960 0.002 0.000 0.332 60 G HA3 0.632 4.593 3.960 0.002 0.000 0.332 60 G C -0.369 174.490 174.900 -0.069 0.000 1.176 60 G CA -0.188 44.892 45.100 -0.034 0.000 0.949 60 G HN 0.457 nan 8.290 nan 0.000 0.488 61 Q N -0.361 119.396 119.800 -0.071 0.000 2.271 61 Q HA 0.612 4.953 4.340 0.002 0.000 0.258 61 Q C -0.541 175.331 176.000 -0.214 0.000 0.936 61 Q CA -0.558 55.152 55.803 -0.154 0.000 0.909 61 Q CB 1.374 30.070 28.738 -0.069 0.000 1.253 61 Q HN 0.762 nan 8.270 nan 0.000 0.440 62 A N 3.429 125.969 122.820 -0.467 0.000 2.606 62 A HA 0.794 5.115 4.320 0.002 0.000 0.293 62 A C -1.914 175.212 177.584 -0.762 0.000 1.082 62 A CA -0.593 51.209 52.037 -0.391 0.000 0.685 62 A CB 1.094 20.000 19.000 -0.156 0.000 1.284 62 A HN 0.660 nan 8.150 nan 0.000 0.408 63 F N -0.178 119.834 119.950 0.104 0.000 2.588 63 F HA 0.756 5.284 4.527 0.002 0.000 0.310 63 F C 0.458 176.384 175.800 0.210 0.000 1.082 63 F CA -0.345 57.766 58.000 0.186 0.000 0.929 63 F CB 2.543 41.686 39.000 0.238 0.000 1.254 63 F HN 0.837 nan 8.300 nan 0.000 0.455 64 A N 1.101 124.131 122.820 0.350 0.000 2.342 64 A HA 0.749 5.071 4.320 0.002 0.000 0.323 64 A C -1.339 176.173 177.584 -0.119 0.000 1.125 64 A CA -0.718 51.389 52.037 0.118 0.000 0.785 64 A CB 1.262 20.295 19.000 0.055 0.000 1.221 64 A HN 1.010 nan 8.150 nan 0.000 0.463 65 C N 3.440 122.592 119.300 -0.246 0.000 2.608 65 C HA 0.702 5.163 4.460 0.002 0.000 0.325 65 C C -0.288 174.566 174.990 -0.227 0.000 1.147 65 C CA -0.756 57.973 59.018 -0.482 0.000 1.359 65 C CB 1.209 28.489 27.740 -0.767 0.000 1.912 65 C HN 0.963 nan 8.230 nan 0.000 0.466 66 R N 4.316 124.705 120.500 -0.186 0.000 2.220 66 R HA 0.484 4.825 4.340 0.002 0.000 0.340 66 R C -0.702 175.542 176.300 -0.094 0.000 1.076 66 R CA 0.201 56.240 56.100 -0.101 0.000 0.920 66 R CB 0.218 30.474 30.300 -0.074 0.000 1.062 66 R HN 0.908 nan 8.270 nan 0.000 0.469 67 C N 4.659 123.920 119.300 -0.065 0.000 2.396 67 C HA 0.401 4.862 4.460 0.002 0.000 0.321 67 C C -0.755 174.227 174.990 -0.013 0.000 1.233 67 C CA -0.851 58.142 59.018 -0.040 0.000 1.440 67 C CB 1.334 29.053 27.740 -0.036 0.000 2.110 67 C HN 0.817 nan 8.230 nan 0.000 0.473 68 D N 4.495 124.895 120.400 0.001 0.000 2.396 68 D HA 0.220 4.861 4.640 0.002 0.000 0.225 68 D C 1.411 177.731 176.300 0.034 0.000 1.121 68 D CA -0.615 53.394 54.000 0.015 0.000 0.853 68 D CB 0.674 41.484 40.800 0.016 0.000 1.043 68 D HN 0.684 nan 8.370 nan 0.000 0.500 69 I N 1.352 121.946 120.570 0.040 0.000 2.657 69 I HA -0.185 3.986 4.170 0.002 0.000 0.261 69 I C 1.296 177.468 176.117 0.093 0.000 1.212 69 I CA 1.332 62.672 61.300 0.067 0.000 1.453 69 I CB -0.615 37.426 38.000 0.068 0.000 1.092 69 I HN 0.275 nan 8.210 nan 0.000 0.452 70 T N -2.203 112.398 114.554 0.079 0.000 3.148 70 T HA 0.109 4.460 4.350 0.002 0.000 0.253 70 T C 0.816 175.574 174.700 0.096 0.000 1.134 70 T CA 0.191 62.348 62.100 0.096 0.000 1.051 70 T CB -0.331 68.582 68.868 0.075 0.000 0.959 70 T HN 0.341 nan 8.240 nan 0.000 0.525 71 S N 0.389 116.141 115.700 0.087 0.000 2.456 71 S HA 0.281 4.753 4.470 0.002 0.000 0.316 71 S C 1.028 175.692 174.600 0.107 0.000 1.089 71 S CA -0.764 57.483 58.200 0.079 0.000 1.101 71 S CB 1.198 64.431 63.200 0.055 0.000 0.995 71 S HN 0.326 nan 8.310 nan 0.000 0.468 72 E N 3.039 123.307 120.200 0.113 0.000 2.077 72 E HA -0.176 4.175 4.350 0.002 0.000 0.193 72 E C 1.381 178.073 176.600 0.152 0.000 0.989 72 E CA 1.183 57.689 56.400 0.177 0.000 0.800 72 E CB -0.013 29.740 29.700 0.089 0.000 0.746 72 E HN 0.639 nan 8.360 nan 0.000 0.452 73 Q N 0.935 120.789 119.800 0.090 0.000 2.050 73 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 73 Q C 1.786 177.818 176.000 0.052 0.000 0.980 73 Q CA 1.313 57.155 55.803 0.065 0.000 0.840 73 Q CB -0.128 28.636 28.738 0.044 0.000 0.898 73 Q HN 0.318 nan 8.270 nan 0.000 0.424 74 E N -0.405 119.824 120.200 0.049 0.000 2.268 74 E HA -0.085 4.266 4.350 0.002 0.000 0.195 74 E C 1.752 178.370 176.600 0.031 0.000 0.995 74 E CA 0.375 56.794 56.400 0.031 0.000 0.836 74 E CB 0.004 29.718 29.700 0.024 0.000 0.763 74 E HN 0.295 nan 8.360 nan 0.000 0.491 75 L N 0.426 121.680 121.223 0.052 0.000 2.109 75 L HA -0.129 4.212 4.340 0.002 0.000 0.207 75 L C 2.372 179.231 176.870 -0.018 0.000 1.086 75 L CA 0.841 55.697 54.840 0.027 0.000 0.760 75 L CB -0.186 41.909 42.059 0.061 0.000 0.910 75 L HN 0.099 nan 8.230 nan 0.000 0.437 76 S N 0.403 116.097 115.700 -0.011 0.000 2.368 76 S HA -0.129 4.342 4.470 0.002 0.000 0.224 76 S C 2.202 176.804 174.600 0.005 0.000 1.029 76 S CA 1.019 59.203 58.200 -0.026 0.000 0.988 76 S CB -0.392 62.812 63.200 0.005 0.000 0.838 76 S HN 0.456 nan 8.310 nan 0.000 0.462 77 A N 1.489 124.321 122.820 0.021 0.000 1.972 77 A HA 0.041 4.362 4.320 0.002 0.000 0.219 77 A C 2.083 179.701 177.584 0.056 0.000 1.169 77 A CA 0.991 53.049 52.037 0.034 0.000 0.635 77 A CB -0.637 18.375 19.000 0.020 0.000 0.810 77 A HN 0.475 nan 8.150 nan 0.000 0.446 78 L N -1.098 120.147 121.223 0.037 0.000 2.095 78 L HA -0.069 4.272 4.340 0.002 0.000 0.204 78 L C 2.851 179.781 176.870 0.100 0.000 1.080 78 L CA 1.284 56.160 54.840 0.059 0.000 0.759 78 L CB -0.466 41.609 42.059 0.027 0.000 0.914 78 L HN 0.414 nan 8.230 nan 0.000 0.439 79 A N -0.209 122.636 122.820 0.041 0.000 1.902 79 A HA -0.240 4.082 4.320 0.002 0.000 0.217 79 A C 1.821 179.425 177.584 0.033 0.000 1.181 79 A CA 1.890 53.940 52.037 0.022 0.000 0.623 79 A CB -0.597 18.384 19.000 -0.032 0.000 0.818 79 A HN 0.458 nan 8.150 nan 0.000 0.443 80 D N -0.991 119.433 120.400 0.040 0.000 2.117 80 D HA -0.151 4.490 4.640 0.002 0.000 0.197 80 D C 1.616 177.943 176.300 0.045 0.000 0.987 80 D CA 1.323 55.341 54.000 0.030 0.000 0.829 80 D CB -0.495 40.327 40.800 0.035 0.000 0.961 80 D HN 0.484 nan 8.370 nan 0.000 0.460 81 F N 1.468 121.391 119.950 -0.045 0.000 2.161 81 F HA -0.163 4.366 4.527 0.002 0.000 0.300 81 F C 2.138 177.886 175.800 -0.086 0.000 1.089 81 F CA 1.498 59.463 58.000 -0.058 0.000 1.282 81 F CB -0.004 38.976 39.000 -0.033 0.000 1.010 81 F HN -0.067 nan 8.300 nan 0.000 0.485 82 A N 0.426 123.268 122.820 0.037 0.000 1.930 82 A HA -0.049 4.272 4.320 0.002 0.000 0.215 82 A C 2.108 179.599 177.584 -0.155 0.000 1.176 82 A CA 1.372 53.371 52.037 -0.063 0.000 0.632 82 A CB -0.809 18.226 19.000 0.058 0.000 0.819 82 A HN 0.352 nan 8.150 nan 0.000 0.445 83 I N 0.071 120.577 120.570 -0.105 0.000 2.286 83 I HA -0.150 4.021 4.170 0.002 0.000 0.248 83 I C 2.677 178.694 176.117 -0.167 0.000 1.115 83 I CA 1.872 63.109 61.300 -0.106 0.000 1.392 83 I CB -1.456 36.504 38.000 -0.068 0.000 1.065 83 I HN 0.410 nan 8.210 nan 0.000 0.418 84 S N 0.488 116.056 115.700 -0.221 0.000 2.371 84 S HA -0.163 4.309 4.470 0.002 0.000 0.224 84 S C 2.030 176.383 174.600 -0.412 0.000 1.029 84 S CA 1.409 59.445 58.200 -0.273 0.000 0.978 84 S CB 0.114 63.162 63.200 -0.254 0.000 0.833 84 S HN 0.233 nan 8.310 nan 0.000 0.466 85 K N 0.552 120.560 120.400 -0.653 0.000 2.128 85 K HA 0.358 4.680 4.320 0.002 0.000 0.202 85 K C 1.825 178.015 176.600 -0.684 0.000 1.050 85 K CA 0.838 56.581 56.287 -0.908 0.000 0.966 85 K CB -0.162 31.400 32.500 -1.564 0.000 0.759 85 K HN 0.347 nan 8.250 nan 0.000 0.454 86 L N -1.897 119.074 121.223 -0.421 0.000 2.416 86 L HA 0.239 4.580 4.340 0.002 0.000 0.216 86 L C 1.421 178.221 176.870 -0.117 0.000 1.098 86 L CA 0.568 55.299 54.840 -0.182 0.000 0.840 86 L CB 0.072 42.093 42.059 -0.064 0.000 0.981 86 L HN 0.450 nan 8.230 nan 0.000 0.462 87 G N 0.976 109.692 108.800 -0.139 0.000 2.336 87 G HA2 -0.283 3.678 3.960 0.002 0.000 0.233 87 G HA3 -0.283 3.678 3.960 0.002 0.000 0.233 87 G C 0.329 175.192 174.900 -0.063 0.000 1.053 87 G CA 0.498 45.543 45.100 -0.093 0.000 0.625 87 G HN 0.479 nan 8.290 nan 0.000 0.511 88 K N -1.460 118.911 120.400 -0.048 0.000 2.571 88 K HA 0.773 5.095 4.320 0.002 0.000 0.289 88 K C -1.431 175.159 176.600 -0.016 0.000 1.028 88 K CA -0.896 55.374 56.287 -0.030 0.000 0.895 88 K CB 2.174 34.662 32.500 -0.020 0.000 1.534 88 K HN 0.537 nan 8.250 nan 0.000 0.421 89 V N 1.387 121.297 119.914 -0.007 0.000 2.525 89 V HA 0.247 4.368 4.120 0.002 0.000 0.299 89 V C -0.744 175.359 176.094 0.015 0.000 1.034 89 V CA -0.578 61.729 62.300 0.010 0.000 0.863 89 V CB 1.496 33.325 31.823 0.009 0.000 0.999 89 V HN 0.954 nan 8.190 nan 0.000 0.423 90 D N 3.507 123.924 120.400 0.028 0.000 2.454 90 D HA 0.324 4.965 4.640 0.002 0.000 0.219 90 D C 0.200 176.526 176.300 0.043 0.000 1.081 90 D CA 0.743 54.758 54.000 0.025 0.000 0.867 90 D CB 1.838 42.647 40.800 0.015 0.000 1.054 90 D HN 0.402 nan 8.370 nan 0.000 0.500 91 I N 1.517 122.131 120.570 0.075 0.000 2.619 91 I HA 0.281 4.452 4.170 0.002 0.000 0.292 91 I C -1.153 175.032 176.117 0.114 0.000 1.100 91 I CA -0.665 60.703 61.300 0.113 0.000 1.043 91 I CB 3.422 41.540 38.000 0.197 0.000 1.239 91 I HN -0.202 nan 8.210 nan 0.000 0.420 92 L N 6.958 128.242 121.223 0.101 0.000 2.349 92 L HA 0.616 4.957 4.340 0.002 0.000 0.278 92 L C -1.360 175.552 176.870 0.071 0.000 0.996 92 L CA -0.697 54.192 54.840 0.082 0.000 0.825 92 L CB 1.848 43.957 42.059 0.083 0.000 1.243 92 L HN 0.334 nan 8.230 nan 0.000 0.412 93 V N 4.268 124.194 119.914 0.019 0.000 2.275 93 V HA 0.192 4.314 4.120 0.002 0.000 0.272 93 V C 0.158 176.223 176.094 -0.047 0.000 1.028 93 V CA -0.612 61.661 62.300 -0.045 0.000 0.810 93 V CB 1.185 32.898 31.823 -0.182 0.000 1.043 93 V HN 0.718 nan 8.190 nan 0.000 0.453 94 N N 3.617 122.295 118.700 -0.036 0.000 2.605 94 N HA 0.073 4.814 4.740 0.002 0.000 0.258 94 N C 0.975 176.420 175.510 -0.109 0.000 1.156 94 N CA 0.016 53.039 53.050 -0.045 0.000 1.008 94 N CB 0.262 38.732 38.487 -0.027 0.000 1.354 94 N HN 0.662 nan 8.380 nan 0.000 0.509 95 N N 3.002 121.653 118.700 -0.082 0.000 2.368 95 N HA 0.140 4.882 4.740 0.002 0.000 0.178 95 N C 0.498 175.968 175.510 -0.066 0.000 1.021 95 N CA 0.369 53.367 53.050 -0.087 0.000 0.875 95 N CB 0.088 38.521 38.487 -0.090 0.000 1.020 95 N HN 0.473 nan 8.380 nan 0.000 0.433 96 A N -0.629 122.166 122.820 -0.043 0.000 2.407 96 A HA 0.520 4.841 4.320 0.002 0.000 0.257 96 A C 0.890 178.457 177.584 -0.027 0.000 1.131 96 A CA 0.511 52.531 52.037 -0.028 0.000 0.803 96 A CB -0.914 18.079 19.000 -0.012 0.000 1.083 96 A HN 0.807 nan 8.150 nan 0.000 0.512 97 G N -2.904 105.886 108.800 -0.018 0.000 2.408 97 G HA2 0.582 4.543 3.960 0.002 0.000 0.682 97 G HA3 0.582 4.543 3.960 0.002 0.000 0.682 97 G C 0.127 175.016 174.900 -0.018 0.000 1.303 97 G CA 0.231 45.321 45.100 -0.017 0.000 0.966 97 G HN 2.650 nan 8.290 nan 0.000 0.560 98 G N -1.763 107.031 108.800 -0.011 0.000 2.600 98 G HA2 0.824 4.785 3.960 0.002 0.000 0.103 98 G HA3 0.824 4.785 3.960 0.002 0.000 0.103 98 G C 0.986 175.884 174.900 -0.004 0.000 1.090 98 G CA 1.598 46.694 45.100 -0.007 0.000 1.090 98 G HN 3.116 nan 8.290 nan 0.000 0.500 99 G N -1.914 106.817 108.800 -0.115 0.000 2.603 99 G HA2 0.608 4.570 3.960 0.002 0.000 0.686 99 G HA3 0.608 4.570 3.960 0.002 0.000 0.686 99 G C 0.194 174.813 174.900 -0.468 0.000 1.286 99 G CA 0.741 45.753 45.100 -0.148 0.000 0.871 99 G HN 2.478 nan 8.290 nan 0.000 0.568 100 G N -0.902 107.656 108.800 -0.403 0.000 2.650 100 G HA2 0.898 4.859 3.960 0.002 0.000 0.310 100 G HA3 0.898 4.859 3.960 0.002 0.000 0.310 100 G C -3.098 171.679 174.900 -0.206 0.000 1.270 100 G CA 0.109 44.862 45.100 -0.578 0.000 0.810 100 G HN 0.946 nan 8.290 nan 0.000 0.493 101 P HA 0.268 nan 4.420 nan 0.000 0.261 101 P C -0.882 176.429 177.300 0.018 0.000 1.183 101 P CA 0.573 63.675 63.100 0.004 0.000 0.761 101 P CB 1.107 32.807 31.700 0.000 0.000 0.785 102 K N 4.560 125.000 120.400 0.066 0.000 2.464 102 K HA 0.568 4.889 4.320 0.002 0.000 0.253 102 K C -2.721 173.941 176.600 0.102 0.000 0.933 102 K CA -2.360 53.971 56.287 0.073 0.000 0.801 102 K CB 1.383 33.935 32.500 0.087 0.000 1.271 102 K HN 0.138 nan 8.250 nan 0.000 0.430 103 P HA 0.083 nan 4.420 nan 0.000 0.272 103 P C -0.012 177.378 177.300 0.149 0.000 1.223 103 P CA -0.256 62.913 63.100 0.115 0.000 0.784 103 P CB 0.315 32.065 31.700 0.083 0.000 0.923 104 F N 2.903 122.885 119.950 0.054 0.000 2.202 104 F HA -0.208 4.320 4.527 0.002 0.000 0.301 104 F C 1.053 176.876 175.800 0.038 0.000 1.082 104 F CA 1.833 59.864 58.000 0.051 0.000 1.313 104 F CB -0.467 38.552 39.000 0.032 0.000 1.024 104 F HN 0.283 nan 8.300 nan 0.000 0.495 105 D N 0.502 120.907 120.400 0.008 0.000 2.352 105 D HA 0.010 4.651 4.640 0.002 0.000 0.236 105 D C 0.794 177.051 176.300 -0.070 0.000 1.148 105 D CA -0.071 53.881 54.000 -0.081 0.000 0.844 105 D CB -1.147 39.682 40.800 0.049 0.000 0.933 105 D HN 0.458 nan 8.370 nan 0.000 0.507 106 M N -1.362 118.203 119.600 -0.058 0.000 2.240 106 M HA 0.342 4.823 4.480 0.002 0.000 0.317 106 M C -2.275 174.013 176.300 -0.020 0.000 1.087 106 M CA -1.248 54.049 55.300 -0.004 0.000 1.176 106 M CB -0.020 32.612 32.600 0.053 0.000 1.439 106 M HN -0.313 nan 8.290 nan 0.000 0.452 107 P HA 0.163 nan 4.420 nan 0.000 0.275 107 P C 0.530 177.855 177.300 0.042 0.000 1.227 107 P CA -0.423 62.682 63.100 0.009 0.000 0.781 107 P CB 0.620 32.332 31.700 0.020 0.000 0.906 108 M N 1.652 121.265 119.600 0.022 0.000 2.202 108 M HA -0.180 4.302 4.480 0.002 0.000 0.262 108 M C 1.810 178.191 176.300 0.135 0.000 1.063 108 M CA 1.724 57.065 55.300 0.067 0.000 1.097 108 M CB -1.742 30.861 32.600 0.005 0.000 1.382 108 M HN 0.469 nan 8.290 nan 0.000 0.413 109 A N 0.645 123.518 122.820 0.087 0.000 1.873 109 A HA -0.214 4.108 4.320 0.002 0.000 0.218 109 A C 1.854 179.501 177.584 0.106 0.000 1.193 109 A CA 2.210 54.300 52.037 0.088 0.000 0.629 109 A CB -0.821 18.213 19.000 0.057 0.000 0.826 109 A HN 0.406 nan 8.150 nan 0.000 0.447 110 D N -1.400 119.059 120.400 0.099 0.000 2.144 110 D HA -0.120 4.521 4.640 0.002 0.000 0.199 110 D C 1.581 177.954 176.300 0.122 0.000 0.984 110 D CA 1.140 55.194 54.000 0.090 0.000 0.834 110 D CB -0.409 40.437 40.800 0.076 0.000 0.955 110 D HN 0.495 nan 8.370 nan 0.000 0.465 111 F N 1.838 121.818 119.950 0.050 0.000 2.060 111 F HA -0.113 4.415 4.527 0.001 0.000 0.295 111 F C 2.332 178.239 175.800 0.178 0.000 1.120 111 F CA 1.421 59.477 58.000 0.093 0.000 1.205 111 F CB 0.003 39.029 39.000 0.044 0.000 0.986 111 F HN -0.214 nan 8.300 nan 0.000 0.470 112 R N -0.046 120.633 120.500 0.298 0.000 2.091 112 R HA -0.210 4.131 4.340 0.002 0.000 0.238 112 R C 2.403 178.800 176.300 0.161 0.000 1.136 112 R CA 1.640 57.883 56.100 0.237 0.000 0.959 112 R CB -0.687 29.749 30.300 0.227 0.000 0.856 112 R HN 0.303 nan 8.270 nan 0.000 0.437 113 R N 1.013 121.575 120.500 0.104 0.000 2.117 113 R HA -0.171 4.171 4.340 0.002 0.000 0.243 113 R C 2.110 178.400 176.300 -0.017 0.000 1.143 113 R CA 1.625 57.759 56.100 0.056 0.000 0.968 113 R CB -0.248 30.078 30.300 0.044 0.000 0.863 113 R HN 0.275 nan 8.270 nan 0.000 0.444 114 A N -0.391 122.376 122.820 -0.088 0.000 2.015 114 A HA -0.149 4.173 4.320 0.002 0.000 0.219 114 A C 1.637 179.011 177.584 -0.349 0.000 1.163 114 A CA 0.990 52.904 52.037 -0.204 0.000 0.646 114 A CB -0.503 18.324 19.000 -0.289 0.000 0.806 114 A HN 0.479 nan 8.150 nan 0.000 0.448 115 Y N -0.714 119.386 120.300 -0.333 0.000 2.337 115 Y HA -0.051 4.500 4.550 0.002 0.000 0.293 115 Y C 2.481 178.038 175.900 -0.570 0.000 1.123 115 Y CA 1.398 59.169 58.100 -0.548 0.000 1.201 115 Y CB -0.093 37.936 38.460 -0.717 0.000 1.011 115 Y HN 0.314 nan 8.280 nan 0.000 0.545 116 E N 0.391 120.525 120.200 -0.111 0.000 2.047 116 E HA -0.139 4.212 4.350 0.002 0.000 0.191 116 E C 2.076 178.698 176.600 0.036 0.000 0.987 116 E CA 1.143 57.587 56.400 0.074 0.000 0.799 116 E CB -0.440 29.342 29.700 0.137 0.000 0.752 116 E HN 0.381 nan 8.360 nan 0.000 0.449 117 L N 0.491 121.701 121.223 -0.021 0.000 2.027 117 L HA -0.158 4.184 4.340 0.002 0.000 0.206 117 L C 1.627 178.481 176.870 -0.027 0.000 1.074 117 L CA 1.324 56.154 54.840 -0.016 0.000 0.745 117 L CB -0.302 41.737 42.059 -0.034 0.000 0.898 117 L HN 0.182 nan 8.230 nan 0.000 0.433 118 N N -1.716 116.921 118.700 -0.105 0.000 2.322 118 N HA 0.034 4.775 4.740 0.002 0.000 0.181 118 N C 1.400 176.903 175.510 -0.012 0.000 1.088 118 N CA 0.572 53.568 53.050 -0.090 0.000 0.885 118 N CB 0.899 39.285 38.487 -0.168 0.000 1.013 118 N HN 0.149 nan 8.380 nan 0.000 0.472 119 V N 0.310 120.168 119.914 -0.093 0.000 2.939 119 V HA 0.089 4.210 4.120 0.002 0.000 0.228 119 V C 1.674 177.892 176.094 0.207 0.000 1.162 119 V CA 0.426 62.734 62.300 0.013 0.000 1.222 119 V CB -0.561 31.147 31.823 -0.191 0.000 1.053 119 V HN -0.111 nan 8.190 nan 0.000 0.504 120 F N 2.429 122.502 119.950 0.205 0.000 2.126 120 F HA -0.190 4.339 4.527 0.003 0.000 0.299 120 F C 2.860 178.801 175.800 0.234 0.000 1.096 120 F CA 1.479 59.600 58.000 0.201 0.000 1.255 120 F CB -1.628 37.458 39.000 0.144 0.000 0.997 120 F HN 0.320 nan 8.300 nan 0.000 0.479 121 S N 0.616 116.539 115.700 0.370 0.000 2.343 121 S HA -0.264 4.207 4.470 0.002 0.000 0.219 121 S C 2.047 176.845 174.600 0.329 0.000 1.033 121 S CA 1.090 59.471 58.200 0.302 0.000 1.014 121 S CB -1.610 61.717 63.200 0.212 0.000 0.915 121 S HN 0.266 nan 8.310 nan 0.000 0.435 122 F N 2.332 122.380 119.950 0.163 0.000 2.091 122 F HA -0.063 4.466 4.527 0.003 0.000 0.299 122 F C 1.916 177.837 175.800 0.202 0.000 1.103 122 F CA 1.067 59.152 58.000 0.141 0.000 1.228 122 F CB -1.149 37.917 39.000 0.109 0.000 0.984 122 F HN 0.266 nan 8.300 nan 0.000 0.477 123 F N 0.492 120.348 119.950 -0.157 0.000 2.084 123 F HA -0.133 4.395 4.527 0.002 0.000 0.296 123 F C 2.748 178.529 175.800 -0.032 0.000 1.111 123 F CA 2.300 60.143 58.000 -0.261 0.000 1.224 123 F CB -1.208 37.747 39.000 -0.074 0.000 0.991 123 F HN 0.133 nan 8.300 nan 0.000 0.471 124 H N 0.216 119.261 119.070 -0.042 0.000 2.265 124 H HA -0.204 4.353 4.556 0.002 0.000 0.295 124 H C 2.199 177.433 175.328 -0.158 0.000 1.084 124 H CA 2.373 58.343 56.048 -0.130 0.000 1.261 124 H CB -0.940 28.840 29.762 0.031 0.000 1.360 124 H HN 0.313 nan 8.280 nan 0.000 0.487 125 L N 0.076 121.260 121.223 -0.064 0.000 2.089 125 L HA -0.205 4.136 4.340 0.002 0.000 0.213 125 L C 2.448 179.229 176.870 -0.149 0.000 1.079 125 L CA 2.023 56.792 54.840 -0.117 0.000 0.758 125 L CB -0.995 41.080 42.059 0.027 0.000 0.891 125 L HN 0.223 nan 8.230 nan 0.000 0.433 126 S N -1.046 114.544 115.700 -0.183 0.000 2.368 126 S HA -0.238 4.233 4.470 0.002 0.000 0.225 126 S C 1.835 176.271 174.600 -0.273 0.000 1.030 126 S CA 1.438 59.508 58.200 -0.216 0.000 0.999 126 S CB -0.246 62.755 63.200 -0.331 0.000 0.844 126 S HN 0.586 nan 8.310 nan 0.000 0.459 127 Q N 0.090 119.649 119.800 -0.403 0.000 2.084 127 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 127 Q C 2.005 177.868 176.000 -0.228 0.000 0.978 127 Q CA 1.031 56.634 55.803 -0.333 0.000 0.844 127 Q CB -0.272 28.272 28.738 -0.323 0.000 0.898 127 Q HN 0.319 nan 8.270 nan 0.000 0.426 128 L N -0.138 120.922 121.223 -0.272 0.000 2.017 128 L HA -0.151 4.190 4.340 0.002 0.000 0.208 128 L C 2.344 179.136 176.870 -0.129 0.000 1.073 128 L CA 1.535 56.245 54.840 -0.216 0.000 0.745 128 L CB -1.081 40.818 42.059 -0.266 0.000 0.894 128 L HN 0.244 nan 8.230 nan 0.000 0.432 129 V N -4.119 115.730 119.914 -0.108 0.000 3.406 129 V HA 0.230 4.351 4.120 0.002 0.000 0.263 129 V C 2.353 178.415 176.094 -0.053 0.000 1.172 129 V CA 0.694 62.957 62.300 -0.062 0.000 1.140 129 V CB -0.910 30.893 31.823 -0.032 0.000 0.784 129 V HN 0.221 nan 8.190 nan 0.000 0.467 130 A N 1.598 124.374 122.820 -0.073 0.000 1.865 130 A HA -0.029 4.293 4.320 0.002 0.000 0.217 130 A C 0.711 178.269 177.584 -0.043 0.000 1.191 130 A CA 2.244 54.246 52.037 -0.058 0.000 0.623 130 A CB -1.954 16.999 19.000 -0.078 0.000 0.826 130 A HN 0.596 nan 8.150 nan 0.000 0.444 131 P HA -0.150 nan 4.420 nan 0.000 0.217 131 P C 1.165 178.448 177.300 -0.029 0.000 1.148 131 P CA 1.268 64.346 63.100 -0.035 0.000 0.828 131 P CB 0.004 31.680 31.700 -0.039 0.000 0.783 132 E N -1.338 118.844 120.200 -0.031 0.000 2.158 132 E HA -0.016 4.336 4.350 0.002 0.000 0.191 132 E C 1.958 178.547 176.600 -0.019 0.000 0.982 132 E CA 1.003 57.388 56.400 -0.026 0.000 0.823 132 E CB -0.521 29.162 29.700 -0.027 0.000 0.766 132 E HN 0.375 nan 8.360 nan 0.000 0.468 133 M N 0.679 120.269 119.600 -0.017 0.000 2.156 133 M HA -0.131 4.351 4.480 0.002 0.000 0.264 133 M C 2.258 178.551 176.300 -0.011 0.000 1.067 133 M CA 1.429 56.723 55.300 -0.011 0.000 1.131 133 M CB -0.291 32.305 32.600 -0.007 0.000 1.368 133 M HN 0.064 nan 8.290 nan 0.000 0.416 134 E N 1.757 121.949 120.200 -0.014 0.000 2.153 134 E HA -0.240 4.111 4.350 0.002 0.000 0.194 134 E C 1.673 178.266 176.600 -0.011 0.000 0.988 134 E CA 1.430 57.823 56.400 -0.011 0.000 0.811 134 E CB -0.549 29.144 29.700 -0.011 0.000 0.746 134 E HN 0.614 nan 8.360 nan 0.000 0.466 135 K N 0.389 120.781 120.400 -0.013 0.000 2.439 135 K HA -0.004 4.317 4.320 0.002 0.000 0.197 135 K C 1.055 177.647 176.600 -0.013 0.000 1.041 135 K CA 0.982 57.261 56.287 -0.013 0.000 0.970 135 K CB 0.031 32.522 32.500 -0.015 0.000 0.773 135 K HN -0.013 nan 8.250 nan 0.000 0.479 136 N N 0.540 119.233 118.700 -0.012 0.000 2.412 136 N HA 0.046 4.787 4.740 0.002 0.000 0.184 136 N C 0.953 176.457 175.510 -0.010 0.000 1.101 136 N CA 0.998 54.041 53.050 -0.011 0.000 0.881 136 N CB 0.997 39.477 38.487 -0.010 0.000 0.969 136 N HN 0.557 nan 8.380 nan 0.000 0.459 137 G N -1.097 107.697 108.800 -0.009 0.000 2.176 137 G HA2 -0.084 3.877 3.960 0.002 0.000 0.232 137 G HA3 -0.084 3.877 3.960 0.002 0.000 0.232 137 G C 0.377 175.273 174.900 -0.006 0.000 0.986 137 G CA 0.144 45.239 45.100 -0.008 0.000 0.643 137 G HN 0.801 nan 8.290 nan 0.000 0.522 138 G N -2.014 106.782 108.800 -0.007 0.000 2.321 138 G HA2 0.807 4.768 3.960 0.002 0.000 0.296 138 G HA3 0.807 4.768 3.960 0.002 0.000 0.296 138 G C -0.065 174.833 174.900 -0.004 0.000 1.287 138 G CA 1.131 46.227 45.100 -0.005 0.000 0.846 138 G HN 2.220 nan 8.290 nan 0.000 0.508 139 G N -2.520 106.278 108.800 -0.002 0.000 2.320 139 G HA2 0.630 4.591 3.960 0.002 0.000 0.296 139 G HA3 0.630 4.591 3.960 0.002 0.000 0.296 139 G C -2.092 172.813 174.900 0.007 0.000 1.306 139 G CA 0.392 45.495 45.100 0.005 0.000 0.836 139 G HN 1.633 nan 8.290 nan 0.000 0.517 140 V N 0.515 120.443 119.914 0.023 0.000 2.655 140 V HA 0.508 4.629 4.120 0.002 0.000 0.301 140 V C -0.481 175.649 176.094 0.060 0.000 1.082 140 V CA -0.444 61.874 62.300 0.029 0.000 0.899 140 V CB 1.548 33.385 31.823 0.023 0.000 1.014 140 V HN 0.720 nan 8.190 nan 0.000 0.429 141 I N 5.480 126.093 120.570 0.070 0.000 2.412 141 I HA 0.568 4.739 4.170 0.002 0.000 0.296 141 I C -0.921 175.260 176.117 0.107 0.000 0.987 141 I CA -0.770 60.597 61.300 0.112 0.000 1.180 141 I CB 1.927 40.016 38.000 0.149 0.000 1.340 141 I HN 0.317 nan 8.210 nan 0.000 0.455 142 L N 5.858 127.135 121.223 0.090 0.000 2.470 142 L HA 0.569 4.910 4.340 0.002 0.000 0.268 142 L C -0.902 175.934 176.870 -0.056 0.000 0.964 142 L CA -0.108 54.751 54.840 0.032 0.000 0.839 142 L CB 2.089 44.175 42.059 0.046 0.000 1.276 142 L HN 0.694 nan 8.230 nan 0.000 0.403 143 T N 3.124 117.583 114.554 -0.159 0.000 2.918 143 T HA 0.606 4.957 4.350 0.002 0.000 0.286 143 T C 0.016 174.584 174.700 -0.220 0.000 1.026 143 T CA -0.756 61.139 62.100 -0.342 0.000 1.031 143 T CB 2.196 70.612 68.868 -0.754 0.000 1.046 143 T HN 0.362 nan 8.240 nan 0.000 0.479 144 I N 2.765 123.209 120.570 -0.209 0.000 2.282 144 I HA 0.252 4.423 4.170 0.002 0.000 0.290 144 I C 1.063 177.095 176.117 -0.141 0.000 1.090 144 I CA -0.206 61.014 61.300 -0.133 0.000 1.231 144 I CB -0.128 37.813 38.000 -0.098 0.000 1.434 144 I HN 0.822 nan 8.210 nan 0.000 0.487 145 T N 3.818 118.296 114.554 -0.127 0.000 4.143 145 T HA 0.420 4.771 4.350 0.002 0.000 0.317 145 T C 0.261 174.911 174.700 -0.083 0.000 1.184 145 T CA -0.018 62.009 62.100 -0.122 0.000 0.934 145 T CB 0.958 69.757 68.868 -0.115 0.000 2.144 145 T HN 0.587 nan 8.240 nan 0.000 0.495 146 S N -1.728 113.916 115.700 -0.093 0.000 2.567 146 S HA 0.364 4.835 4.470 0.002 0.000 0.270 146 S C 0.525 175.077 174.600 -0.081 0.000 1.152 146 S CA -0.625 57.531 58.200 -0.074 0.000 0.835 146 S CB 0.958 64.087 63.200 -0.118 0.000 1.115 146 S HN 0.607 nan 8.310 nan 0.000 0.459 147 M N 2.101 121.676 119.600 -0.041 0.000 2.394 147 M HA 0.041 4.522 4.480 0.002 0.000 0.264 147 M C 2.074 178.335 176.300 -0.065 0.000 1.073 147 M CA 1.296 56.576 55.300 -0.035 0.000 1.111 147 M CB -0.484 32.115 32.600 -0.002 0.000 1.401 147 M HN 0.788 nan 8.290 nan 0.000 0.448 148 A N 0.373 123.121 122.820 -0.120 0.000 2.125 148 A HA 0.009 4.330 4.320 0.002 0.000 0.219 148 A C 2.264 179.725 177.584 -0.205 0.000 1.156 148 A CA 1.593 53.518 52.037 -0.187 0.000 0.671 148 A CB -0.615 18.127 19.000 -0.429 0.000 0.794 148 A HN 0.497 nan 8.150 nan 0.000 0.459 149 A N 0.302 123.006 122.820 -0.193 0.000 2.066 149 A HA -0.061 4.260 4.320 0.002 0.000 0.218 149 A C 1.865 179.397 177.584 -0.086 0.000 1.157 149 A CA 1.397 53.345 52.037 -0.148 0.000 0.670 149 A CB -0.226 18.697 19.000 -0.127 0.000 0.804 149 A HN 0.722 nan 8.150 nan 0.000 0.453 150 E N -0.591 119.568 120.200 -0.068 0.000 2.434 150 E HA 0.079 4.430 4.350 0.002 0.000 0.207 150 E C 0.103 176.682 176.600 -0.036 0.000 0.929 150 E CA -0.199 56.175 56.400 -0.042 0.000 1.001 150 E CB -0.202 29.481 29.700 -0.029 0.000 1.016 150 E HN 0.658 nan 8.360 nan 0.000 0.502 151 N N 0.701 119.377 118.700 -0.039 0.000 2.448 151 N HA 0.329 5.070 4.740 0.002 0.000 0.274 151 N C -0.842 174.656 175.510 -0.020 0.000 1.239 151 N CA -0.446 52.590 53.050 -0.024 0.000 0.982 151 N CB 0.910 39.389 38.487 -0.013 0.000 1.199 151 N HN -0.132 nan 8.380 nan 0.000 0.576 152 K N 0.496 120.892 120.400 -0.007 0.000 2.468 152 K HA 0.469 4.790 4.320 0.002 0.000 0.252 152 K C -1.261 175.346 176.600 0.012 0.000 0.932 152 K CA -0.736 55.553 56.287 0.003 0.000 0.794 152 K CB 1.637 34.137 32.500 -0.001 0.000 1.241 152 K HN 0.435 nan 8.250 nan 0.000 0.428 153 N N 1.350 120.065 118.700 0.026 0.000 3.356 153 N HA 0.292 5.033 4.740 0.002 0.000 0.246 153 N C -1.676 173.863 175.510 0.048 0.000 1.480 153 N CA -0.607 52.463 53.050 0.033 0.000 0.877 153 N CB 1.329 39.840 38.487 0.039 0.000 1.431 153 N HN 0.524 nan 8.380 nan 0.000 0.500 154 I N 1.613 122.211 120.570 0.046 0.000 2.472 154 I HA 0.217 4.388 4.170 0.002 0.000 0.290 154 I C -0.010 176.153 176.117 0.078 0.000 1.016 154 I CA 0.089 61.423 61.300 0.056 0.000 1.348 154 I CB 0.196 38.220 38.000 0.039 0.000 1.417 154 I HN 0.575 nan 8.210 nan 0.000 0.521 155 N N 6.006 124.768 118.700 0.103 0.000 2.780 155 N HA -0.156 4.585 4.740 0.002 0.000 0.248 155 N C -0.329 175.259 175.510 0.130 0.000 1.102 155 N CA 0.674 53.793 53.050 0.115 0.000 0.697 155 N CB -0.700 37.837 38.487 0.083 0.000 1.028 155 N HN 0.586 nan 8.380 nan 0.000 0.554 156 M N -1.272 118.417 119.600 0.147 0.000 2.414 156 M HA 0.086 4.567 4.480 0.002 0.000 0.393 156 M C 1.811 178.207 176.300 0.159 0.000 1.055 156 M CA 0.533 55.933 55.300 0.166 0.000 0.937 156 M CB -0.199 32.481 32.600 0.134 0.000 1.631 156 M HN 0.221 nan 8.290 nan 0.000 0.567 157 T N -0.463 114.214 114.554 0.205 0.000 2.624 157 T HA -0.180 4.171 4.350 0.002 0.000 0.268 157 T C 1.943 176.807 174.700 0.272 0.000 1.041 157 T CA 2.570 64.834 62.100 0.273 0.000 1.159 157 T CB -0.584 68.505 68.868 0.368 0.000 0.863 157 T HN 0.407 nan 8.240 nan 0.000 0.434 158 S N 1.172 116.992 115.700 0.199 0.000 2.335 158 S HA -0.102 4.370 4.470 0.002 0.000 0.217 158 S C 1.951 176.437 174.600 -0.190 0.000 1.032 158 S CA 0.984 59.073 58.200 -0.185 0.000 0.985 158 S CB -1.293 61.776 63.200 -0.217 0.000 0.896 158 S HN 0.511 nan 8.310 nan 0.000 0.445 159 Y N 3.262 123.459 120.300 -0.171 0.000 2.040 159 Y HA -0.175 4.375 4.550 0.001 0.000 0.275 159 Y C 2.741 178.546 175.900 -0.158 0.000 1.171 159 Y CA 1.258 59.258 58.100 -0.168 0.000 1.123 159 Y CB -1.270 37.136 38.460 -0.091 0.000 0.963 159 Y HN 0.338 nan 8.280 nan 0.000 0.493 160 A N -0.552 122.077 122.820 -0.320 0.000 1.930 160 A HA -0.131 4.190 4.320 0.002 0.000 0.217 160 A C 2.476 179.919 177.584 -0.235 0.000 1.175 160 A CA 2.139 53.966 52.037 -0.350 0.000 0.627 160 A CB -1.265 17.639 19.000 -0.160 0.000 0.815 160 A HN 0.613 nan 8.150 nan 0.000 0.443 161 S N 0.737 116.358 115.700 -0.132 0.000 2.368 161 S HA -0.179 4.292 4.470 0.002 0.000 0.224 161 S C 2.124 176.607 174.600 -0.195 0.000 1.029 161 S CA 1.706 59.875 58.200 -0.052 0.000 0.988 161 S CB -0.953 62.343 63.200 0.161 0.000 0.838 161 S HN 0.825 nan 8.310 nan 0.000 0.462 162 S N 2.383 117.768 115.700 -0.525 0.000 2.383 162 S HA 0.024 4.496 4.470 0.002 0.000 0.227 162 S C 1.832 176.186 174.600 -0.409 0.000 1.026 162 S CA 0.610 58.328 58.200 -0.803 0.000 0.981 162 S CB -0.430 62.076 63.200 -1.158 0.000 0.818 162 S HN 0.327 nan 8.310 nan 0.000 0.472 163 K N 1.851 122.030 120.400 -0.368 0.000 2.211 163 K HA 0.215 4.536 4.320 0.002 0.000 0.203 163 K C 2.406 178.905 176.600 -0.168 0.000 1.050 163 K CA 1.109 57.231 56.287 -0.275 0.000 0.945 163 K CB -0.819 31.456 32.500 -0.376 0.000 0.732 163 K HN 0.509 nan 8.250 nan 0.000 0.451 164 A N 1.442 124.172 122.820 -0.151 0.000 1.898 164 A HA -0.031 4.290 4.320 0.002 0.000 0.216 164 A C 2.412 179.999 177.584 0.006 0.000 1.181 164 A CA 1.760 53.759 52.037 -0.064 0.000 0.620 164 A CB -0.484 18.484 19.000 -0.053 0.000 0.819 164 A HN 0.267 nan 8.150 nan 0.000 0.442 165 A N 0.074 122.894 122.820 -0.000 0.000 1.877 165 A HA 0.128 4.449 4.320 0.002 0.000 0.216 165 A C 2.525 180.174 177.584 0.107 0.000 1.186 165 A CA 2.214 54.298 52.037 0.077 0.000 0.620 165 A CB -1.109 17.946 19.000 0.091 0.000 0.822 165 A HN 1.070 nan 8.150 nan 0.000 0.443 166 A N -0.572 122.288 122.820 0.066 0.000 1.908 166 A HA -0.094 4.227 4.320 0.002 0.000 0.218 166 A C 2.439 180.120 177.584 0.163 0.000 1.181 166 A CA 2.179 54.312 52.037 0.160 0.000 0.627 166 A CB -0.878 18.138 19.000 0.026 0.000 0.818 166 A HN 0.468 nan 8.150 nan 0.000 0.445 167 S N -1.449 114.298 115.700 0.079 0.000 2.383 167 S HA -0.140 4.331 4.470 0.002 0.000 0.227 167 S C 1.909 176.605 174.600 0.161 0.000 1.026 167 S CA 1.483 59.734 58.200 0.086 0.000 0.981 167 S CB -0.410 62.813 63.200 0.039 0.000 0.818 167 S HN 0.802 nan 8.310 nan 0.000 0.472 168 H N 0.832 119.937 119.070 0.058 0.000 2.512 168 H HA 0.294 4.851 4.556 0.002 0.000 0.279 168 H C 1.785 177.168 175.328 0.090 0.000 0.999 168 H CA 0.485 56.570 56.048 0.061 0.000 1.283 168 H CB -0.235 29.550 29.762 0.038 0.000 1.421 168 H HN 0.225 nan 8.280 nan 0.000 0.554 169 L N -0.743 120.554 121.223 0.123 0.000 2.017 169 L HA -0.171 4.170 4.340 0.002 0.000 0.208 169 L C 2.107 179.054 176.870 0.129 0.000 1.073 169 L CA 1.052 55.954 54.840 0.103 0.000 0.745 169 L CB -0.280 41.906 42.059 0.212 0.000 0.894 169 L HN 0.189 nan 8.230 nan 0.000 0.432 170 V N 0.049 120.089 119.914 0.211 0.000 2.252 170 V HA -0.369 3.752 4.120 0.002 0.000 0.249 170 V C 2.570 178.725 176.094 0.102 0.000 1.056 170 V CA 2.062 64.475 62.300 0.190 0.000 1.022 170 V CB -0.701 31.216 31.823 0.156 0.000 0.641 170 V HN 0.475 nan 8.190 nan 0.000 0.445 171 R N 0.003 120.534 120.500 0.053 0.000 2.096 171 R HA -0.125 4.216 4.340 0.002 0.000 0.235 171 R C 2.180 178.549 176.300 0.115 0.000 1.127 171 R CA 1.632 57.763 56.100 0.052 0.000 0.968 171 R CB -0.408 29.894 30.300 0.003 0.000 0.861 171 R HN 0.622 nan 8.270 nan 0.000 0.440 172 N N 0.283 118.971 118.700 -0.019 0.000 2.251 172 N HA -0.045 4.697 4.740 0.002 0.000 0.181 172 N C 1.851 177.463 175.510 0.169 0.000 1.019 172 N CA 0.770 53.841 53.050 0.035 0.000 0.862 172 N CB 0.008 38.407 38.487 -0.146 0.000 0.992 172 N HN 0.161 nan 8.380 nan 0.000 0.429 173 M N 1.187 120.854 119.600 0.112 0.000 2.202 173 M HA -0.120 4.362 4.480 0.002 0.000 0.262 173 M C 2.067 178.433 176.300 0.109 0.000 1.063 173 M CA 0.969 56.342 55.300 0.120 0.000 1.097 173 M CB -0.135 32.529 32.600 0.106 0.000 1.382 173 M HN 0.122 nan 8.290 nan 0.000 0.413 174 A N -0.335 122.542 122.820 0.095 0.000 2.024 174 A HA -0.173 4.148 4.320 0.002 0.000 0.220 174 A C 1.646 179.158 177.584 -0.120 0.000 1.164 174 A CA 1.394 53.414 52.037 -0.029 0.000 0.643 174 A CB -0.813 18.128 19.000 -0.098 0.000 0.806 174 A HN 0.452 nan 8.150 nan 0.000 0.451 175 F N 0.370 120.312 119.950 -0.014 0.000 2.074 175 F HA -0.059 4.469 4.527 0.002 0.000 0.293 175 F C 2.067 177.868 175.800 0.003 0.000 1.116 175 F CA 1.744 59.739 58.000 -0.009 0.000 1.212 175 F CB -0.797 38.195 39.000 -0.014 0.000 0.998 175 F HN 0.211 nan 8.300 nan 0.000 0.471 176 D N 0.257 120.772 120.400 0.191 0.000 2.127 176 D HA -0.195 4.446 4.640 0.002 0.000 0.190 176 D C 1.929 178.265 176.300 0.060 0.000 1.000 176 D CA 1.425 55.493 54.000 0.112 0.000 0.839 176 D CB -0.426 40.437 40.800 0.105 0.000 0.955 176 D HN 0.014 nan 8.370 nan 0.000 0.446 177 L N 0.349 121.595 121.223 0.039 0.000 2.552 177 L HA 0.169 4.511 4.340 0.002 0.000 0.227 177 L C 2.381 179.246 176.870 -0.008 0.000 1.146 177 L CA 0.873 55.719 54.840 0.011 0.000 0.858 177 L CB -1.188 40.875 42.059 0.006 0.000 0.969 177 L HN 0.085 nan 8.230 nan 0.000 0.451 178 G N 0.107 108.890 108.800 -0.029 0.000 2.448 178 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 178 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 178 G C 1.359 176.245 174.900 -0.022 0.000 1.127 178 G CA 0.709 45.775 45.100 -0.057 0.000 0.766 178 G HN 0.645 nan 8.290 nan 0.000 0.552 179 E N 0.381 120.580 120.200 -0.002 0.000 2.427 179 E HA 0.009 4.360 4.350 0.002 0.000 0.196 179 E C 1.110 177.714 176.600 0.007 0.000 1.028 179 E CA 0.428 56.833 56.400 0.009 0.000 0.864 179 E CB -0.052 29.660 29.700 0.021 0.000 0.813 179 E HN 0.307 nan 8.360 nan 0.000 0.514 180 K N 1.172 121.573 120.400 0.002 0.000 2.576 180 K HA 0.100 4.421 4.320 0.002 0.000 0.209 180 K C -0.141 176.457 176.600 -0.002 0.000 1.049 180 K CA -0.172 56.115 56.287 -0.000 0.000 1.140 180 K CB -0.013 32.486 32.500 -0.002 0.000 0.871 180 K HN -0.020 nan 8.250 nan 0.000 0.479 181 N N 1.744 120.443 118.700 -0.001 0.000 2.696 181 N HA -0.202 4.540 4.740 0.002 0.000 0.249 181 N C -1.012 174.496 175.510 -0.004 0.000 1.090 181 N CA 0.586 53.636 53.050 0.000 0.000 0.716 181 N CB -1.285 37.204 38.487 0.003 0.000 1.020 181 N HN 0.376 nan 8.380 nan 0.000 0.548 182 I N 0.563 121.128 120.570 -0.008 0.000 2.354 182 I HA 0.310 4.481 4.170 0.002 0.000 0.292 182 I C 0.656 176.763 176.117 -0.016 0.000 0.989 182 I CA -0.681 60.615 61.300 -0.007 0.000 1.188 182 I CB 1.380 39.377 38.000 -0.003 0.000 1.342 182 I HN 0.007 nan 8.210 nan 0.000 0.457 183 R N 4.647 125.138 120.500 -0.014 0.000 2.474 183 R HA 0.736 5.078 4.340 0.002 0.000 0.295 183 R C -1.221 175.076 176.300 -0.005 0.000 0.980 183 R CA -0.701 55.381 56.100 -0.029 0.000 0.934 183 R CB 2.077 32.353 30.300 -0.040 0.000 1.101 183 R HN 0.335 nan 8.270 nan 0.000 0.469 184 V N 2.634 122.545 119.914 -0.005 0.000 2.588 184 V HA 0.473 4.595 4.120 0.002 0.000 0.304 184 V C -0.575 175.537 176.094 0.030 0.000 1.042 184 V CA -0.830 61.497 62.300 0.045 0.000 0.877 184 V CB 1.898 33.773 31.823 0.086 0.000 0.996 184 V HN 0.870 nan 8.190 nan 0.000 0.425 185 N N 1.260 119.985 118.700 0.041 0.000 2.972 185 N HA 0.876 5.617 4.740 0.002 0.000 0.262 185 N C -0.443 175.077 175.510 0.018 0.000 1.478 185 N CA -0.472 52.590 53.050 0.019 0.000 0.841 185 N CB 2.297 40.779 38.487 -0.008 0.000 1.512 185 N HN 0.957 nan 8.380 nan 0.000 0.548 186 G N -0.445 108.355 108.800 0.001 0.000 2.684 186 G HA2 0.747 4.708 3.960 0.002 0.000 0.290 186 G HA3 0.747 4.708 3.960 0.002 0.000 0.290 186 G C -1.750 173.140 174.900 -0.016 0.000 1.425 186 G CA -0.397 44.684 45.100 -0.032 0.000 0.822 186 G HN 0.402 nan 8.290 nan 0.000 0.482 187 I N 0.368 120.919 120.570 -0.031 0.000 2.533 187 I HA 0.550 4.721 4.170 0.002 0.000 0.290 187 I C -0.026 176.077 176.117 -0.023 0.000 1.056 187 I CA -1.069 60.225 61.300 -0.009 0.000 1.057 187 I CB 2.443 40.445 38.000 0.004 0.000 1.240 187 I HN 0.623 nan 8.210 nan 0.000 0.423 188 A N 8.434 131.247 122.820 -0.010 0.000 2.412 188 A HA 0.650 4.971 4.320 0.002 0.000 0.334 188 A C -2.591 174.992 177.584 -0.001 0.000 1.419 188 A CA -1.471 50.557 52.037 -0.015 0.000 0.930 188 A CB -0.129 18.862 19.000 -0.015 0.000 1.149 188 A HN 0.312 nan 8.150 nan 0.000 0.515 189 P HA 0.330 nan 4.420 nan 0.000 0.282 189 P C 0.597 177.906 177.300 0.015 0.000 1.249 189 P CA 0.131 63.236 63.100 0.009 0.000 0.806 189 P CB 1.753 33.456 31.700 0.005 0.000 0.984 190 G N 1.473 110.283 108.800 0.017 0.000 2.735 190 G HA2 0.407 4.368 3.960 0.002 0.000 0.192 190 G HA3 0.407 4.368 3.960 0.002 0.000 0.192 190 G C -0.387 174.526 174.900 0.022 0.000 1.547 190 G CA -0.375 44.738 45.100 0.022 0.000 1.080 190 G HN 0.606 nan 8.290 nan 0.000 0.569 191 A N 0.106 122.938 122.820 0.021 0.000 2.437 191 A HA 0.513 4.835 4.320 0.002 0.000 0.303 191 A C -0.112 177.479 177.584 0.011 0.000 1.324 191 A CA -0.284 51.763 52.037 0.016 0.000 0.983 191 A CB -0.379 18.630 19.000 0.016 0.000 1.142 191 A HN 0.327 nan 8.150 nan 0.000 0.541 192 I N 3.473 124.047 120.570 0.008 0.000 2.331 192 I HA 0.122 4.293 4.170 0.002 0.000 0.292 192 I C 0.032 176.150 176.117 0.001 0.000 0.998 192 I CA -0.685 60.618 61.300 0.005 0.000 1.267 192 I CB 1.221 39.223 38.000 0.003 0.000 1.386 192 I HN 0.522 nan 8.210 nan 0.000 0.476 193 L N 8.302 129.526 121.223 0.002 0.000 2.395 193 L HA 0.188 4.529 4.340 0.002 0.000 0.268 193 L C 0.761 177.631 176.870 -0.000 0.000 1.223 193 L CA 0.142 54.982 54.840 -0.000 0.000 1.093 193 L CB -0.524 41.536 42.059 0.001 0.000 1.349 193 L HN 0.756 nan 8.230 nan 0.000 0.427 194 T N -1.486 113.067 114.554 -0.003 0.000 2.913 194 T HA 0.201 4.552 4.350 0.002 0.000 0.287 194 T C 0.996 175.695 174.700 -0.002 0.000 1.008 194 T CA -0.688 61.410 62.100 -0.003 0.000 1.067 194 T CB 0.890 69.754 68.868 -0.007 0.000 0.996 194 T HN 0.454 nan 8.240 nan 0.000 0.513 195 D N 1.123 121.524 120.400 0.001 0.000 2.311 195 D HA -0.216 4.425 4.640 0.002 0.000 0.204 195 D C 1.953 178.252 176.300 -0.002 0.000 1.000 195 D CA 1.754 55.756 54.000 0.002 0.000 0.910 195 D CB -0.424 40.381 40.800 0.008 0.000 0.900 195 D HN 0.758 nan 8.370 nan 0.000 0.463 196 A N 0.727 123.544 122.820 -0.005 0.000 1.832 196 A HA -0.049 4.273 4.320 0.002 0.000 0.214 196 A C 2.217 179.796 177.584 -0.010 0.000 1.242 196 A CA 0.826 52.858 52.037 -0.009 0.000 0.603 196 A CB -0.999 17.993 19.000 -0.013 0.000 0.902 196 A HN 0.214 nan 8.150 nan 0.000 0.455 197 L N 0.235 121.452 121.223 -0.011 0.000 2.089 197 L HA -0.238 4.103 4.340 0.002 0.000 0.213 197 L C 2.304 179.170 176.870 -0.007 0.000 1.079 197 L CA 2.724 57.558 54.840 -0.011 0.000 0.758 197 L CB -0.482 41.571 42.059 -0.010 0.000 0.891 197 L HN 0.500 nan 8.230 nan 0.000 0.433 198 K N -1.295 119.102 120.400 -0.006 0.000 2.242 198 K HA -0.197 4.124 4.320 0.002 0.000 0.206 198 K C 1.664 178.262 176.600 -0.004 0.000 1.045 198 K CA 1.806 58.090 56.287 -0.004 0.000 0.930 198 K CB -0.078 32.421 32.500 -0.002 0.000 0.726 198 K HN 0.442 nan 8.250 nan 0.000 0.462 199 S N -1.146 114.550 115.700 -0.006 0.000 2.526 199 S HA 0.074 4.545 4.470 0.002 0.000 0.220 199 S C 1.165 175.761 174.600 -0.007 0.000 1.017 199 S CA -0.128 58.068 58.200 -0.006 0.000 0.930 199 S CB 0.946 64.143 63.200 -0.006 0.000 0.856 199 S HN 0.051 nan 8.310 nan 0.000 0.497 200 V N 1.183 121.092 119.914 -0.008 0.000 3.235 200 V HA 0.249 4.370 4.120 0.002 0.000 0.259 200 V C 0.692 176.781 176.094 -0.008 0.000 1.133 200 V CA 0.406 62.701 62.300 -0.009 0.000 1.128 200 V CB -0.269 31.547 31.823 -0.011 0.000 0.757 200 V HN 0.337 nan 8.190 nan 0.000 0.469 201 I N 1.296 121.862 120.570 -0.007 0.000 2.638 201 I HA 0.324 4.495 4.170 0.002 0.000 0.286 201 I C 0.579 176.692 176.117 -0.006 0.000 1.088 201 I CA 0.648 61.944 61.300 -0.006 0.000 1.397 201 I CB 1.446 39.443 38.000 -0.006 0.000 1.414 201 I HN 0.291 nan 8.210 nan 0.000 0.566 202 T N 4.315 118.866 114.554 -0.006 0.000 2.848 202 T HA 0.499 4.851 4.350 0.002 0.000 0.285 202 T C -2.082 172.614 174.700 -0.006 0.000 0.995 202 T CA -1.872 60.224 62.100 -0.006 0.000 0.970 202 T CB 1.836 70.701 68.868 -0.005 0.000 0.976 202 T HN 0.358 nan 8.240 nan 0.000 0.441 203 P HA -0.171 nan 4.420 nan 0.000 0.219 203 P C 0.914 178.209 177.300 -0.009 0.000 1.149 203 P CA 1.279 64.374 63.100 -0.008 0.000 0.835 203 P CB 0.207 31.903 31.700 -0.007 0.000 0.778 204 E N -0.884 119.312 120.200 -0.008 0.000 2.008 204 E HA -0.122 4.229 4.350 0.002 0.000 0.191 204 E C 2.015 178.609 176.600 -0.010 0.000 0.986 204 E CA 0.929 57.323 56.400 -0.009 0.000 0.807 204 E CB -0.928 28.768 29.700 -0.007 0.000 0.766 204 E HN 0.102 nan 8.360 nan 0.000 0.450 205 I N 1.492 122.057 120.570 -0.008 0.000 2.236 205 I HA -0.307 3.864 4.170 0.002 0.000 0.249 205 I C 2.356 178.467 176.117 -0.009 0.000 1.102 205 I CA 1.603 62.899 61.300 -0.007 0.000 1.365 205 I CB -1.172 36.825 38.000 -0.005 0.000 1.051 205 I HN 0.287 nan 8.210 nan 0.000 0.420 206 E N 0.809 121.003 120.200 -0.010 0.000 2.077 206 E HA -0.227 4.125 4.350 0.002 0.000 0.193 206 E C 2.001 178.590 176.600 -0.019 0.000 0.989 206 E CA 1.015 57.408 56.400 -0.012 0.000 0.800 206 E CB 0.118 29.812 29.700 -0.010 0.000 0.746 206 E HN 0.455 nan 8.360 nan 0.000 0.452 207 Q N 0.399 120.186 119.800 -0.022 0.000 2.439 207 Q HA -0.154 4.187 4.340 0.002 0.000 0.211 207 Q C 1.740 177.712 176.000 -0.047 0.000 0.978 207 Q CA 1.013 56.796 55.803 -0.032 0.000 0.897 207 Q CB -0.042 28.679 28.738 -0.029 0.000 0.956 207 Q HN 0.103 nan 8.270 nan 0.000 0.483 208 K N 1.072 121.450 120.400 -0.036 0.000 2.099 208 K HA 0.063 4.384 4.320 0.002 0.000 0.203 208 K C 1.907 178.482 176.600 -0.041 0.000 1.047 208 K CA 1.033 57.296 56.287 -0.040 0.000 0.963 208 K CB -0.216 32.273 32.500 -0.017 0.000 0.759 208 K HN 0.080 nan 8.250 nan 0.000 0.451 209 M N 0.223 119.812 119.600 -0.018 0.000 2.117 209 M HA -0.079 4.402 4.480 0.002 0.000 0.262 209 M C 1.639 177.930 176.300 -0.014 0.000 1.065 209 M CA 1.209 56.509 55.300 -0.001 0.000 1.114 209 M CB -0.376 32.227 32.600 0.005 0.000 1.361 209 M HN 0.015 nan 8.290 nan 0.000 0.408 210 L N 0.663 121.867 121.223 -0.031 0.000 2.549 210 L HA -0.097 4.244 4.340 0.002 0.000 0.229 210 L C 2.425 179.243 176.870 -0.087 0.000 1.158 210 L CA 1.429 56.246 54.840 -0.038 0.000 0.842 210 L CB -0.966 41.074 42.059 -0.032 0.000 0.952 210 L HN 0.381 nan 8.230 nan 0.000 0.452 211 Q N -0.872 118.829 119.800 -0.165 0.000 2.234 211 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 211 Q C 0.587 176.276 176.000 -0.519 0.000 0.980 211 Q CA 1.271 56.860 55.803 -0.357 0.000 0.869 211 Q CB 0.136 28.582 28.738 -0.487 0.000 0.912 211 Q HN 0.590 nan 8.270 nan 0.000 0.436 212 H N -1.131 117.941 119.070 0.004 0.000 2.510 212 H HA 0.249 4.805 4.556 0.001 0.000 0.266 212 H C -0.615 174.715 175.328 0.004 0.000 1.146 212 H CA 0.000 56.051 56.048 0.004 0.000 0.993 212 H CB 0.705 30.470 29.762 0.005 0.000 1.727 212 H HN -0.032 nan 8.280 nan 0.000 0.590 213 T N 2.377 116.965 114.554 0.057 0.000 2.756 213 T HA 0.167 4.519 4.350 0.002 0.000 0.290 213 T C -1.616 173.100 174.700 0.026 0.000 0.985 213 T CA -1.325 60.800 62.100 0.042 0.000 0.955 213 T CB 2.472 71.355 68.868 0.025 0.000 0.930 213 T HN 0.025 nan 8.240 nan 0.000 0.451 214 P HA -0.006 nan 4.420 nan 0.000 0.214 214 P C 0.356 177.663 177.300 0.011 0.000 1.163 214 P CA 0.736 63.848 63.100 0.020 0.000 0.889 214 P CB 0.114 31.826 31.700 0.021 0.000 0.790 215 I N 0.558 121.134 120.570 0.010 0.000 2.243 215 I HA 0.088 4.259 4.170 0.002 0.000 0.297 215 I C 0.897 177.016 176.117 0.004 0.000 1.161 215 I CA -0.441 60.862 61.300 0.006 0.000 1.298 215 I CB -0.938 37.065 38.000 0.006 0.000 1.475 215 I HN -0.058 nan 8.210 nan 0.000 0.561 216 R N 7.521 128.021 120.500 -0.000 0.000 3.955 216 R HA 0.028 4.369 4.340 0.002 0.000 0.170 216 R C -0.117 176.180 176.300 -0.005 0.000 1.821 216 R CA 0.137 56.234 56.100 -0.005 0.000 1.329 216 R CB -0.303 29.990 30.300 -0.010 0.000 1.345 216 R HN 0.648 nan 8.270 nan 0.000 0.763 217 R N 0.648 121.147 120.500 -0.002 0.000 2.604 217 R HA 0.186 4.527 4.340 0.002 0.000 0.261 217 R C -1.610 174.690 176.300 0.001 0.000 1.080 217 R CA -1.104 54.995 56.100 -0.002 0.000 0.917 217 R CB 0.467 30.767 30.300 -0.001 0.000 1.252 217 R HN -0.017 nan 8.270 nan 0.000 0.456 218 L N 1.680 122.903 121.223 0.001 0.000 2.473 218 L HA 0.387 4.728 4.340 0.002 0.000 0.268 218 L C 0.956 177.829 176.870 0.005 0.000 1.215 218 L CA 0.942 55.784 54.840 0.003 0.000 0.823 218 L CB 0.852 42.912 42.059 0.002 0.000 1.099 218 L HN 0.906 nan 8.230 nan 0.000 0.483 219 G N 1.678 110.482 108.800 0.007 0.000 2.503 219 G HA2 0.391 4.352 3.960 0.002 0.000 0.257 219 G HA3 0.391 4.352 3.960 0.002 0.000 0.257 219 G C -0.525 174.379 174.900 0.007 0.000 1.214 219 G CA -0.398 44.708 45.100 0.009 0.000 0.839 219 G HN 0.487 nan 8.290 nan 0.000 0.559 220 Q N 0.555 120.361 119.800 0.009 0.000 2.301 220 Q HA 0.282 4.623 4.340 0.002 0.000 0.267 220 Q C -1.771 174.235 176.000 0.010 0.000 1.035 220 Q CA -1.997 53.811 55.803 0.008 0.000 0.856 220 Q CB 2.312 31.055 28.738 0.009 0.000 1.337 220 Q HN 0.176 nan 8.270 nan 0.000 0.450 221 P HA -0.190 nan 4.420 nan 0.000 0.218 221 P C 1.032 178.340 177.300 0.014 0.000 1.146 221 P CA 1.250 64.354 63.100 0.006 0.000 0.813 221 P CB 0.535 32.236 31.700 0.002 0.000 0.778 222 Q N 0.084 119.895 119.800 0.019 0.000 2.119 222 Q HA -0.169 4.172 4.340 0.002 0.000 0.201 222 Q C 1.679 177.701 176.000 0.036 0.000 0.972 222 Q CA 1.660 57.481 55.803 0.029 0.000 0.847 222 Q CB -1.006 27.748 28.738 0.027 0.000 0.903 222 Q HN 0.198 nan 8.270 nan 0.000 0.433 223 D N -0.205 120.212 120.400 0.028 0.000 2.133 223 D HA -0.175 4.466 4.640 0.002 0.000 0.195 223 D C 1.619 177.944 176.300 0.042 0.000 0.997 223 D CA 1.138 55.157 54.000 0.031 0.000 0.840 223 D CB -0.009 40.804 40.800 0.022 0.000 0.947 223 D HN 0.314 nan 8.370 nan 0.000 0.452 224 I N 1.091 121.682 120.570 0.035 0.000 2.333 224 I HA -0.100 4.071 4.170 0.002 0.000 0.246 224 I C 2.548 178.699 176.117 0.056 0.000 1.106 224 I CA 0.418 61.740 61.300 0.036 0.000 1.411 224 I CB -1.336 36.672 38.000 0.013 0.000 1.082 224 I HN -0.139 nan 8.210 nan 0.000 0.420 225 A N 1.124 123.976 122.820 0.054 0.000 1.972 225 A HA -0.192 4.129 4.320 0.002 0.000 0.219 225 A C 2.070 179.745 177.584 0.152 0.000 1.169 225 A CA 1.568 53.659 52.037 0.089 0.000 0.635 225 A CB -0.614 18.429 19.000 0.072 0.000 0.810 225 A HN 0.390 nan 8.150 nan 0.000 0.446 226 N N 0.392 119.161 118.700 0.116 0.000 2.142 226 N HA -0.064 4.677 4.740 0.002 0.000 0.186 226 N C 1.817 177.426 175.510 0.165 0.000 1.023 226 N CA 1.558 54.682 53.050 0.123 0.000 0.852 226 N CB -0.467 38.067 38.487 0.077 0.000 0.998 226 N HN 0.464 nan 8.380 nan 0.000 0.424 227 A N 0.496 123.410 122.820 0.156 0.000 1.970 227 A HA 0.229 4.550 4.320 0.002 0.000 0.216 227 A C 2.272 179.990 177.584 0.224 0.000 1.170 227 A CA 1.382 53.542 52.037 0.204 0.000 0.645 227 A CB -0.536 18.552 19.000 0.145 0.000 0.816 227 A HN 0.276 nan 8.150 nan 0.000 0.447 228 A N -0.129 122.811 122.820 0.200 0.000 1.930 228 A HA -0.017 4.305 4.320 0.002 0.000 0.217 228 A C 2.164 179.962 177.584 0.356 0.000 1.175 228 A CA 1.368 53.551 52.037 0.243 0.000 0.627 228 A CB -0.588 18.523 19.000 0.185 0.000 0.815 228 A HN 0.552 nan 8.150 nan 0.000 0.443 229 L N -1.588 119.852 121.223 0.361 0.000 1.970 229 L HA -0.166 4.175 4.340 0.002 0.000 0.212 229 L C 2.429 179.349 176.870 0.083 0.000 1.071 229 L CA 2.347 57.272 54.840 0.141 0.000 0.751 229 L CB -0.421 41.714 42.059 0.126 0.000 0.889 229 L HN 0.462 nan 8.230 nan 0.000 0.432 230 F N 0.647 120.617 119.950 0.033 0.000 2.069 230 F HA -0.277 4.251 4.527 0.002 0.000 0.298 230 F C 2.111 177.926 175.800 0.025 0.000 1.113 230 F CA 1.879 59.891 58.000 0.021 0.000 1.214 230 F CB -0.611 38.412 39.000 0.037 0.000 0.978 230 F HN -0.009 nan 8.300 nan 0.000 0.474 231 L N -0.656 120.451 121.223 -0.194 0.000 2.265 231 L HA -0.263 4.078 4.340 0.002 0.000 0.215 231 L C 2.005 178.768 176.870 -0.177 0.000 1.117 231 L CA 0.971 55.641 54.840 -0.283 0.000 0.782 231 L CB -0.738 41.286 42.059 -0.059 0.000 0.914 231 L HN 0.333 nan 8.230 nan 0.000 0.441 232 C N -1.432 117.817 119.300 -0.084 0.000 2.926 232 C HA 0.127 4.588 4.460 0.002 0.000 0.272 232 C C 1.646 176.549 174.990 -0.145 0.000 1.249 232 C CA -0.497 58.483 59.018 -0.063 0.000 1.691 232 C CB -0.651 27.129 27.740 0.066 0.000 1.983 232 C HN 0.506 nan 8.230 nan 0.000 0.615 233 S N 2.304 117.899 115.700 -0.174 0.000 2.610 233 S HA 0.282 4.753 4.470 0.002 0.000 0.273 233 S C -1.292 173.232 174.600 -0.126 0.000 1.274 233 S CA -0.693 57.420 58.200 -0.144 0.000 1.023 233 S CB 0.979 64.132 63.200 -0.080 0.000 0.962 233 S HN 0.174 nan 8.310 nan 0.000 0.523 234 P HA -0.093 nan 4.420 nan 0.000 0.223 234 P C 1.263 178.538 177.300 -0.042 0.000 1.144 234 P CA 1.431 64.494 63.100 -0.061 0.000 0.783 234 P CB -0.323 31.346 31.700 -0.051 0.000 0.771 235 A N 0.324 123.130 122.820 -0.023 0.000 2.070 235 A HA 0.107 4.428 4.320 0.002 0.000 0.220 235 A C 1.909 179.508 177.584 0.025 0.000 1.159 235 A CA 1.388 53.462 52.037 0.062 0.000 0.656 235 A CB -0.876 18.244 19.000 0.200 0.000 0.800 235 A HN 0.260 nan 8.150 nan 0.000 0.453 236 A N 0.203 122.898 122.820 -0.208 0.000 3.041 236 A HA 0.472 4.793 4.320 0.002 0.000 0.307 236 A C 1.302 178.803 177.584 -0.138 0.000 1.116 236 A CA 0.499 52.343 52.037 -0.321 0.000 1.001 236 A CB -0.594 17.873 19.000 -0.889 0.000 1.112 236 A HN 0.632 nan 8.150 nan 0.000 0.556 237 S N -1.988 113.702 115.700 -0.017 0.000 2.555 237 S HA -0.077 4.394 4.470 0.002 0.000 0.230 237 S C 0.736 175.431 174.600 0.158 0.000 0.978 237 S CA 0.434 58.657 58.200 0.037 0.000 0.934 237 S CB -0.305 62.918 63.200 0.039 0.000 0.766 237 S HN 0.743 nan 8.310 nan 0.000 0.533 238 W N 1.789 123.053 121.300 -0.061 0.000 2.599 238 W HA 0.531 5.192 4.660 0.002 0.000 0.396 238 W C -1.079 175.413 176.519 -0.046 0.000 0.944 238 W CA -1.135 56.183 57.345 -0.046 0.000 2.042 238 W CB 0.472 29.918 29.460 -0.024 0.000 1.184 238 W HN -0.087 nan 8.180 nan 0.000 0.604 239 V N 2.627 122.496 119.914 -0.075 0.000 2.311 239 V HA 0.502 4.624 4.120 0.002 0.000 0.275 239 V C 0.029 176.027 176.094 -0.159 0.000 1.022 239 V CA -0.389 61.823 62.300 -0.147 0.000 0.830 239 V CB 0.910 32.667 31.823 -0.110 0.000 1.012 239 V HN -0.040 nan 8.190 nan 0.000 0.452 240 S N 3.198 118.775 115.700 -0.204 0.000 2.588 240 S HA 0.709 5.180 4.470 0.002 0.000 0.275 240 S C 0.712 175.227 174.600 -0.141 0.000 1.130 240 S CA 0.415 58.520 58.200 -0.158 0.000 0.855 240 S CB 1.787 64.876 63.200 -0.184 0.000 1.116 240 S HN 1.786 nan 8.310 nan 0.000 0.472 241 G N 2.024 110.777 108.800 -0.079 0.000 2.168 241 G HA2 -0.183 3.778 3.960 0.002 0.000 0.257 241 G HA3 -0.183 3.778 3.960 0.002 0.000 0.257 241 G C -0.083 174.813 174.900 -0.008 0.000 0.997 241 G CA 0.450 45.531 45.100 -0.031 0.000 0.708 241 G HN 0.620 nan 8.290 nan 0.000 0.520 242 Q N -0.496 119.293 119.800 -0.019 0.000 2.205 242 Q HA 0.702 5.043 4.340 0.002 0.000 0.249 242 Q C 0.415 176.424 176.000 0.015 0.000 0.948 242 Q CA -0.471 55.331 55.803 -0.002 0.000 0.895 242 Q CB 1.638 30.369 28.738 -0.012 0.000 1.249 242 Q HN 0.351 nan 8.270 nan 0.000 0.458 243 I N 2.842 123.425 120.570 0.022 0.000 2.476 243 I HA 0.177 4.348 4.170 0.002 0.000 0.281 243 I C -0.820 175.311 176.117 0.023 0.000 1.040 243 I CA -0.799 60.513 61.300 0.020 0.000 1.094 243 I CB 1.430 39.442 38.000 0.020 0.000 1.219 243 I HN 0.371 nan 8.210 nan 0.000 0.450 244 L N 6.673 127.914 121.223 0.030 0.000 2.292 244 L HA 0.505 4.846 4.340 0.002 0.000 0.284 244 L C 0.093 176.981 176.870 0.030 0.000 1.065 244 L CA 0.547 55.412 54.840 0.041 0.000 0.806 244 L CB 1.467 43.568 42.059 0.070 0.000 1.175 244 L HN 0.480 nan 8.230 nan 0.000 0.431 245 T N 4.784 119.354 114.554 0.026 0.000 2.767 245 T HA 0.522 4.873 4.350 0.002 0.000 0.284 245 T C -0.552 174.162 174.700 0.024 0.000 0.973 245 T CA -0.355 61.756 62.100 0.019 0.000 0.996 245 T CB 1.106 69.982 68.868 0.014 0.000 0.927 245 T HN 0.368 nan 8.240 nan 0.000 0.456 246 V N 3.886 123.813 119.914 0.022 0.000 2.284 246 V HA 0.453 4.574 4.120 0.002 0.000 0.274 246 V C 0.547 176.652 176.094 0.019 0.000 1.023 246 V CA -0.621 61.693 62.300 0.023 0.000 0.808 246 V CB 0.665 32.504 31.823 0.027 0.000 1.035 246 V HN 1.082 nan 8.190 nan 0.000 0.445 247 S N 1.204 116.915 115.700 0.018 0.000 3.067 247 S HA 0.365 4.836 4.470 0.002 0.000 0.253 247 S C 1.048 175.660 174.600 0.019 0.000 0.942 247 S CA 0.327 58.538 58.200 0.019 0.000 1.197 247 S CB 0.591 63.803 63.200 0.020 0.000 1.143 247 S HN 1.760 nan 8.310 nan 0.000 0.638 248 G N 1.032 109.842 108.800 0.016 0.000 2.221 248 G HA2 0.155 4.116 3.960 0.002 0.000 0.265 248 G HA3 0.155 4.116 3.960 0.002 0.000 0.265 248 G C 1.258 176.168 174.900 0.017 0.000 1.041 248 G CA 0.454 45.563 45.100 0.015 0.000 0.807 248 G HN 2.030 nan 8.290 nan 0.000 0.502 249 G N -2.537 106.274 108.800 0.018 0.000 2.155 249 G HA2 0.259 4.220 3.960 0.002 0.000 0.257 249 G HA3 0.259 4.220 3.960 0.002 0.000 0.257 249 G C 1.372 176.287 174.900 0.025 0.000 0.983 249 G CA 1.071 46.183 45.100 0.019 0.000 0.676 249 G HN 2.376 nan 8.290 nan 0.000 0.528 250 G N -2.290 106.528 108.800 0.030 0.000 2.846 250 G HA2 0.743 4.705 3.960 0.002 0.000 0.299 250 G HA3 0.743 4.705 3.960 0.002 0.000 0.299 250 G C -1.386 173.539 174.900 0.042 0.000 1.242 250 G CA 0.168 45.293 45.100 0.042 0.000 0.800 250 G HN 1.067 nan 8.290 nan 0.000 0.538 251 V N 0.563 120.512 119.914 0.060 0.000 2.525 251 V HA 0.443 4.565 4.120 0.002 0.000 0.299 251 V C -1.061 175.080 176.094 0.077 0.000 1.034 251 V CA -0.658 61.675 62.300 0.055 0.000 0.863 251 V CB 1.484 33.330 31.823 0.040 0.000 0.999 251 V HN 0.640 nan 8.190 nan 0.000 0.423 252 Q N 3.893 123.727 119.800 0.057 0.000 2.322 252 Q HA 0.365 4.707 4.340 0.002 0.000 0.256 252 Q C 0.365 176.399 176.000 0.056 0.000 0.960 252 Q CA -0.360 55.475 55.803 0.053 0.000 0.934 252 Q CB 0.978 29.736 28.738 0.033 0.000 1.200 252 Q HN 0.774 nan 8.270 nan 0.000 0.435 253 E N 0.000 120.241 120.200 0.069 0.000 2.725 253 E HA 0.000 4.351 4.350 0.002 0.000 0.291 253 E CA 0.000 56.438 56.400 0.064 0.000 0.976 253 E CB 0.000 29.749 29.700 0.082 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440