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 2zvb_1_A DATA FIRST_RESID 2 DATA SEQUENCE GELFLVGMGP GDLPGLTQRA REALEGAEVV IGYSTYVKLL EEMGLLAGKE DATA SEQUENCE VVRKGMTEEL DRAEEALERA LSGQRVALVS GGDPGIYGMA APVLELMEER DATA SEQUENCE GLKRVDGGVG LPGRFAGEEG EVFLAVIPGV TAANAVASLL GSPLAHDTCL DATA SEQUENCE ISLSDLLTPW PLIERRLHAA GQGDFVVVLY NPQSKRRDWQ LRKSAEILLE DATA SEQUENCE YRPKETPAAL VKSAYRKRQE VALTTLEGLR EAEAGMLTTV VIGNRQSRFY DATA SEQUENCE EGTFLTPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 E N -0.859 119.285 120.200 -0.092 0.000 2.212 3 E HA 0.583 4.943 4.350 0.017 0.000 0.268 3 E C -1.474 174.878 176.600 -0.413 0.000 0.902 3 E CA -0.775 55.460 56.400 -0.275 0.000 0.779 3 E CB 2.752 32.220 29.700 -0.388 0.000 1.172 3 E HN 0.325 nan 8.360 nan 0.000 0.409 4 L N 3.973 124.865 121.223 -0.552 0.000 2.471 4 L HA 0.440 4.790 4.340 0.017 0.000 0.263 4 L C -2.017 174.610 176.870 -0.405 0.000 0.985 4 L CA -0.404 54.209 54.840 -0.379 0.000 0.868 4 L CB 0.443 42.384 42.059 -0.198 0.000 1.203 4 L HN 0.351 nan 8.230 nan 0.000 0.429 5 F N 5.356 125.306 119.950 -0.001 0.000 2.411 5 F HA 0.493 5.029 4.527 0.016 0.000 0.352 5 F C -0.007 175.778 175.800 -0.026 0.000 1.123 5 F CA -0.919 57.071 58.000 -0.016 0.000 1.044 5 F CB 1.385 40.395 39.000 0.015 0.000 1.135 5 F HN 0.205 nan 8.300 nan 0.000 0.461 6 L N 5.036 126.342 121.223 0.138 0.000 2.282 6 L HA 0.377 4.727 4.340 0.017 0.000 0.287 6 L C -0.503 176.397 176.870 0.050 0.000 1.075 6 L CA -0.672 54.200 54.840 0.053 0.000 0.839 6 L CB 0.381 42.440 42.059 0.000 0.000 1.219 6 L HN 0.271 nan 8.230 nan 0.000 0.434 7 V N 2.590 122.533 119.914 0.048 0.000 2.364 7 V HA 0.331 4.461 4.120 0.017 0.000 0.272 7 V C 0.974 177.064 176.094 -0.007 0.000 1.036 7 V CA -0.520 61.794 62.300 0.023 0.000 0.880 7 V CB 1.208 33.053 31.823 0.038 0.000 0.991 7 V HN 0.834 nan 8.190 nan 0.000 0.460 8 G N 3.812 112.601 108.800 -0.018 0.000 2.355 8 G HA2 0.400 4.370 3.960 0.017 0.000 0.276 8 G HA3 0.400 4.370 3.960 0.017 0.000 0.276 8 G C 0.503 175.393 174.900 -0.017 0.000 1.198 8 G CA -0.458 44.624 45.100 -0.029 0.000 0.876 8 G HN 0.728 nan 8.290 nan 0.000 0.478 9 M N 1.943 121.536 119.600 -0.013 0.000 2.541 9 M HA 0.200 4.690 4.480 0.017 0.000 0.252 9 M C 1.531 177.846 176.300 0.024 0.000 1.125 9 M CA 1.147 56.459 55.300 0.020 0.000 1.091 9 M CB -0.003 32.636 32.600 0.064 0.000 1.420 9 M HN 0.935 nan 8.290 nan 0.000 0.486 10 G N 1.023 109.832 108.800 0.015 0.000 2.681 10 G HA2 -0.208 3.762 3.960 0.017 0.000 0.220 10 G HA3 -0.208 3.762 3.960 0.017 0.000 0.220 10 G C -2.248 172.687 174.900 0.058 0.000 1.353 10 G CA -0.376 44.730 45.100 0.011 0.000 0.872 10 G HN 0.161 nan 8.290 nan 0.000 0.557 11 P HA 0.048 nan 4.420 nan 0.000 0.220 11 P C 1.345 178.744 177.300 0.166 0.000 1.148 11 P CA 3.224 66.401 63.100 0.130 0.000 0.803 11 P CB -0.017 31.787 31.700 0.175 0.000 0.782 12 G N -0.633 108.244 108.800 0.129 0.000 2.977 12 G HA2 -0.103 3.867 3.960 0.017 0.000 0.211 12 G HA3 -0.103 3.867 3.960 0.017 0.000 0.211 12 G C -0.360 174.597 174.900 0.096 0.000 0.994 12 G CA 0.103 45.286 45.100 0.138 0.000 0.795 12 G HN 0.522 nan 8.290 nan 0.000 0.518 13 D N 0.934 121.382 120.400 0.080 0.000 2.277 13 D HA 0.529 5.180 4.640 0.017 0.000 0.250 13 D C 1.574 177.890 176.300 0.027 0.000 1.032 13 D CA -0.775 53.262 54.000 0.062 0.000 0.947 13 D CB 1.601 42.457 40.800 0.092 0.000 1.159 13 D HN 0.137 nan 8.370 nan 0.000 0.460 14 L N 1.443 122.681 121.223 0.025 0.000 2.013 14 L HA -0.063 4.287 4.340 0.017 0.000 0.212 14 L C -1.021 175.846 176.870 -0.005 0.000 1.073 14 L CA 1.995 56.843 54.840 0.013 0.000 0.753 14 L CB -1.751 40.316 42.059 0.015 0.000 0.890 14 L HN 0.394 nan 8.230 nan 0.000 0.432 15 P HA -0.030 nan 4.420 nan 0.000 0.223 15 P C 1.469 178.726 177.300 -0.073 0.000 1.151 15 P CA 1.396 64.476 63.100 -0.032 0.000 0.787 15 P CB -0.337 31.351 31.700 -0.020 0.000 0.788 16 G N -1.036 107.707 108.800 -0.095 0.000 2.534 16 G HA2 -0.044 3.926 3.960 0.017 0.000 0.217 16 G HA3 -0.044 3.926 3.960 0.017 0.000 0.217 16 G C 0.407 175.256 174.900 -0.085 0.000 1.128 16 G CA 0.175 45.187 45.100 -0.146 0.000 0.784 16 G HN 0.173 nan 8.290 nan 0.000 0.542 17 L N 1.583 122.778 121.223 -0.046 0.000 2.436 17 L HA 0.356 4.707 4.340 0.017 0.000 0.265 17 L C 1.135 177.983 176.870 -0.036 0.000 1.168 17 L CA -0.159 54.663 54.840 -0.031 0.000 0.815 17 L CB 1.296 43.347 42.059 -0.013 0.000 1.109 17 L HN 0.083 nan 8.230 nan 0.000 0.462 18 T N -1.734 112.800 114.554 -0.034 0.000 2.899 18 T HA 0.150 4.510 4.350 0.017 0.000 0.284 18 T C 0.716 175.398 174.700 -0.031 0.000 1.004 18 T CA -0.555 61.525 62.100 -0.034 0.000 1.043 18 T CB 0.910 69.757 68.868 -0.035 0.000 1.013 18 T HN 0.676 nan 8.240 nan 0.000 0.518 19 Q N 0.528 120.310 119.800 -0.030 0.000 2.170 19 Q HA -0.189 4.161 4.340 0.017 0.000 0.203 19 Q C 2.362 178.339 176.000 -0.039 0.000 0.976 19 Q CA 1.233 57.018 55.803 -0.029 0.000 0.858 19 Q CB -0.099 28.624 28.738 -0.026 0.000 0.907 19 Q HN 0.792 nan 8.270 nan 0.000 0.433 20 R N -0.342 120.131 120.500 -0.044 0.000 2.096 20 R HA -0.147 4.203 4.340 0.017 0.000 0.235 20 R C 2.084 178.340 176.300 -0.072 0.000 1.127 20 R CA 1.321 57.384 56.100 -0.062 0.000 0.968 20 R CB -0.290 29.975 30.300 -0.059 0.000 0.861 20 R HN 0.334 nan 8.270 nan 0.000 0.440 21 A N 1.028 123.817 122.820 -0.052 0.000 1.898 21 A HA -0.095 4.235 4.320 0.017 0.000 0.216 21 A C 2.071 179.635 177.584 -0.033 0.000 1.181 21 A CA 0.903 52.915 52.037 -0.042 0.000 0.620 21 A CB -0.347 18.638 19.000 -0.024 0.000 0.819 21 A HN 0.203 nan 8.150 nan 0.000 0.442 22 R N 0.076 120.560 120.500 -0.027 0.000 2.083 22 R HA -0.140 4.210 4.340 0.017 0.000 0.237 22 R C 1.911 178.197 176.300 -0.025 0.000 1.137 22 R CA 1.764 57.853 56.100 -0.018 0.000 0.951 22 R CB -0.857 29.434 30.300 -0.016 0.000 0.851 22 R HN 0.741 nan 8.270 nan 0.000 0.434 23 E N 0.214 120.388 120.200 -0.043 0.000 2.110 23 E HA -0.132 4.229 4.350 0.017 0.000 0.193 23 E C 1.947 178.501 176.600 -0.077 0.000 0.988 23 E CA 1.206 57.574 56.400 -0.054 0.000 0.804 23 E CB -0.070 29.590 29.700 -0.068 0.000 0.745 23 E HN 0.347 nan 8.360 nan 0.000 0.458 24 A N 0.847 123.599 122.820 -0.113 0.000 1.898 24 A HA -0.135 4.195 4.320 0.017 0.000 0.216 24 A C 2.139 179.720 177.584 -0.005 0.000 1.181 24 A CA 0.922 52.864 52.037 -0.158 0.000 0.620 24 A CB -0.499 18.382 19.000 -0.197 0.000 0.819 24 A HN 0.126 nan 8.150 nan 0.000 0.442 25 L N -0.847 120.382 121.223 0.010 0.000 2.027 25 L HA -0.194 4.156 4.340 0.017 0.000 0.206 25 L C 2.600 179.495 176.870 0.042 0.000 1.074 25 L CA 1.606 56.472 54.840 0.042 0.000 0.745 25 L CB -0.635 41.443 42.059 0.031 0.000 0.898 25 L HN 0.454 nan 8.230 nan 0.000 0.433 26 E N 0.046 120.259 120.200 0.021 0.000 2.097 26 E HA -0.219 4.141 4.350 0.017 0.000 0.196 26 E C 2.067 178.690 176.600 0.037 0.000 1.000 26 E CA 1.252 57.665 56.400 0.022 0.000 0.804 26 E CB -0.288 29.417 29.700 0.007 0.000 0.740 26 E HN 0.558 nan 8.360 nan 0.000 0.454 27 G N 0.289 109.117 108.800 0.046 0.000 2.813 27 G HA2 0.119 4.089 3.960 0.017 0.000 0.209 27 G HA3 0.119 4.089 3.960 0.017 0.000 0.209 27 G C 0.370 175.345 174.900 0.125 0.000 1.150 27 G CA 0.330 45.478 45.100 0.079 0.000 0.785 27 G HN 0.279 nan 8.290 nan 0.000 0.535 28 A N 0.213 123.111 122.820 0.130 0.000 2.388 28 A HA 0.541 4.871 4.320 0.017 0.000 0.257 28 A C 0.908 178.542 177.584 0.084 0.000 1.095 28 A CA -0.239 51.881 52.037 0.138 0.000 0.791 28 A CB 0.614 19.702 19.000 0.147 0.000 1.029 28 A HN 0.361 nan 8.150 nan 0.000 0.489 29 E N 0.813 121.055 120.200 0.069 0.000 2.276 29 E HA 0.124 4.484 4.350 0.017 0.000 0.193 29 E C -0.483 176.140 176.600 0.039 0.000 0.983 29 E CA 0.530 56.957 56.400 0.046 0.000 0.861 29 E CB 0.378 30.099 29.700 0.037 0.000 0.817 29 E HN 0.427 nan 8.360 nan 0.000 0.485 30 V N 1.664 121.603 119.914 0.041 0.000 2.638 30 V HA 0.292 4.423 4.120 0.017 0.000 0.306 30 V C -0.559 175.561 176.094 0.043 0.000 1.052 30 V CA -0.888 61.433 62.300 0.034 0.000 0.885 30 V CB 2.258 34.094 31.823 0.023 0.000 0.999 30 V HN -0.164 nan 8.190 nan 0.000 0.424 31 V N 5.980 125.918 119.914 0.040 0.000 2.487 31 V HA 0.582 4.712 4.120 0.017 0.000 0.298 31 V C -0.390 175.729 176.094 0.042 0.000 1.028 31 V CA -0.330 61.998 62.300 0.047 0.000 0.860 31 V CB 1.749 33.601 31.823 0.049 0.000 0.991 31 V HN 0.702 nan 8.190 nan 0.000 0.427 32 I N 3.490 124.087 120.570 0.044 0.000 2.569 32 I HA 0.955 5.135 4.170 0.017 0.000 0.296 32 I C 0.482 176.635 176.117 0.060 0.000 1.028 32 I CA -0.359 60.968 61.300 0.045 0.000 1.082 32 I CB 2.295 40.316 38.000 0.034 0.000 1.264 32 I HN 0.801 nan 8.210 nan 0.000 0.429 33 G N 2.813 111.661 108.800 0.080 0.000 2.328 33 G HA2 0.224 4.194 3.960 0.017 0.000 0.295 33 G HA3 0.224 4.194 3.960 0.017 0.000 0.295 33 G C -2.137 172.873 174.900 0.184 0.000 1.413 33 G CA -0.726 44.449 45.100 0.124 0.000 0.817 33 G HN 0.371 nan 8.290 nan 0.000 0.546 34 Y N 1.238 121.620 120.300 0.137 0.000 2.497 34 Y HA 0.395 4.955 4.550 0.018 0.000 0.334 34 Y C 1.974 177.961 175.900 0.145 0.000 1.199 34 Y CA 1.027 59.221 58.100 0.155 0.000 1.425 34 Y CB 1.608 40.208 38.460 0.233 0.000 1.291 34 Y HN 0.737 nan 8.280 nan 0.000 0.562 35 S N 2.486 117.794 115.700 -0.653 0.000 2.390 35 S HA -0.320 4.160 4.470 0.017 0.000 0.234 35 S C 2.068 176.444 174.600 -0.372 0.000 1.063 35 S CA 3.035 60.931 58.200 -0.506 0.000 1.108 35 S CB -0.884 61.967 63.200 -0.583 0.000 0.975 35 S HN 0.999 nan 8.310 nan 0.000 0.442 36 T N -1.326 112.924 114.554 -0.505 0.000 2.684 36 T HA -0.169 4.191 4.350 0.017 0.000 0.267 36 T C 1.609 176.154 174.700 -0.258 0.000 1.036 36 T CA 1.789 63.706 62.100 -0.304 0.000 1.148 36 T CB -0.993 67.710 68.868 -0.275 0.000 0.863 36 T HN 0.566 nan 8.240 nan 0.000 0.436 37 Y N 1.221 121.546 120.300 0.042 0.000 2.200 37 Y HA 0.090 4.650 4.550 0.017 0.000 0.290 37 Y C 2.946 178.858 175.900 0.021 0.000 1.137 37 Y CA 0.446 58.580 58.100 0.057 0.000 1.163 37 Y CB -0.853 37.667 38.460 0.101 0.000 0.988 37 Y HN 0.051 nan 8.280 nan 0.000 0.518 38 V N 0.404 120.398 119.914 0.134 0.000 2.287 38 V HA -0.333 3.797 4.120 0.017 0.000 0.248 38 V C 2.133 178.240 176.094 0.023 0.000 1.053 38 V CA 2.032 64.372 62.300 0.067 0.000 1.027 38 V CB -0.541 31.299 31.823 0.029 0.000 0.646 38 V HN 0.382 nan 8.190 nan 0.000 0.447 39 K N -0.386 120.001 120.400 -0.020 0.000 2.097 39 K HA -0.117 4.213 4.320 0.017 0.000 0.206 39 K C 2.115 178.707 176.600 -0.014 0.000 1.049 39 K CA 1.265 57.534 56.287 -0.031 0.000 0.933 39 K CB -0.313 32.148 32.500 -0.064 0.000 0.717 39 K HN 0.353 nan 8.250 nan 0.000 0.442 40 L N 0.910 122.127 121.223 -0.010 0.000 2.042 40 L HA -0.229 4.121 4.340 0.017 0.000 0.210 40 L C 2.309 179.197 176.870 0.029 0.000 1.076 40 L CA 1.258 56.103 54.840 0.008 0.000 0.749 40 L CB -0.413 41.660 42.059 0.023 0.000 0.893 40 L HN 0.207 nan 8.230 nan 0.000 0.432 41 L N -0.720 120.531 121.223 0.046 0.000 2.093 41 L HA -0.214 4.136 4.340 0.017 0.000 0.208 41 L C 2.531 179.417 176.870 0.028 0.000 1.085 41 L CA 1.161 56.028 54.840 0.044 0.000 0.755 41 L CB -0.449 41.644 42.059 0.057 0.000 0.904 41 L HN 0.322 nan 8.230 nan 0.000 0.435 42 E N 0.470 120.682 120.200 0.020 0.000 2.077 42 E HA -0.229 4.132 4.350 0.017 0.000 0.193 42 E C 1.982 178.587 176.600 0.008 0.000 0.989 42 E CA 1.147 57.554 56.400 0.011 0.000 0.800 42 E CB 0.146 29.848 29.700 0.003 0.000 0.746 42 E HN 0.479 nan 8.360 nan 0.000 0.452 43 E N -0.112 120.091 120.200 0.006 0.000 2.150 43 E HA -0.168 4.192 4.350 0.017 0.000 0.193 43 E C 2.005 178.610 176.600 0.009 0.000 0.985 43 E CA 0.991 57.394 56.400 0.004 0.000 0.814 43 E CB -0.068 29.632 29.700 0.001 0.000 0.752 43 E HN 0.401 nan 8.360 nan 0.000 0.466 44 M N -0.552 119.057 119.600 0.014 0.000 2.476 44 M HA 0.005 4.496 4.480 0.017 0.000 0.262 44 M C 1.158 177.466 176.300 0.013 0.000 1.079 44 M CA 1.005 56.314 55.300 0.016 0.000 1.104 44 M CB 0.220 32.833 32.600 0.021 0.000 1.409 44 M HN 0.281 nan 8.290 nan 0.000 0.467 45 G N 0.948 109.756 108.800 0.013 0.000 2.171 45 G HA2 -0.229 3.741 3.960 0.017 0.000 0.238 45 G HA3 -0.229 3.741 3.960 0.017 0.000 0.238 45 G C 0.356 175.264 174.900 0.013 0.000 1.039 45 G CA -0.178 44.929 45.100 0.011 0.000 0.759 45 G HN 0.478 nan 8.290 nan 0.000 0.501 46 L N -0.964 120.269 121.223 0.017 0.000 2.640 46 L HA 0.391 4.741 4.340 0.017 0.000 0.230 46 L C 1.941 178.824 176.870 0.022 0.000 1.123 46 L CA 0.129 54.980 54.840 0.019 0.000 0.900 46 L CB 0.167 42.239 42.059 0.022 0.000 1.146 46 L HN 0.285 nan 8.230 nan 0.000 0.484 47 L N 0.045 121.281 121.223 0.021 0.000 2.857 47 L HA 0.380 4.730 4.340 0.017 0.000 0.249 47 L C 1.025 177.906 176.870 0.018 0.000 1.172 47 L CA -0.405 54.449 54.840 0.022 0.000 0.980 47 L CB 0.161 42.234 42.059 0.023 0.000 1.299 47 L HN 0.060 nan 8.230 nan 0.000 0.535 48 A N 0.506 123.336 122.820 0.016 0.000 2.524 48 A HA 0.419 4.749 4.320 0.017 0.000 0.250 48 A C 1.439 179.032 177.584 0.014 0.000 1.078 48 A CA 0.855 52.900 52.037 0.013 0.000 0.761 48 A CB -0.196 18.810 19.000 0.011 0.000 1.012 48 A HN 0.632 nan 8.150 nan 0.000 0.500 49 G N 1.876 110.684 108.800 0.013 0.000 2.143 49 G HA2 -0.219 3.751 3.960 0.017 0.000 0.249 49 G HA3 -0.219 3.751 3.960 0.017 0.000 0.249 49 G C 0.106 175.016 174.900 0.017 0.000 0.981 49 G CA 0.815 45.924 45.100 0.014 0.000 0.665 49 G HN 0.878 nan 8.290 nan 0.000 0.528 50 K N -0.028 120.383 120.400 0.019 0.000 2.281 50 K HA 0.531 4.861 4.320 0.017 0.000 0.242 50 K C -0.256 176.356 176.600 0.020 0.000 0.971 50 K CA -0.846 55.455 56.287 0.023 0.000 0.834 50 K CB 2.001 34.519 32.500 0.029 0.000 1.181 50 K HN 0.179 nan 8.250 nan 0.000 0.435 51 E N 2.042 122.254 120.200 0.020 0.000 2.217 51 E HA 0.120 4.480 4.350 0.017 0.000 0.279 51 E C -1.113 175.499 176.600 0.019 0.000 1.068 51 E CA -0.413 55.997 56.400 0.017 0.000 0.882 51 E CB 0.753 30.463 29.700 0.016 0.000 1.039 51 E HN 0.187 nan 8.360 nan 0.000 0.418 52 V N 5.384 125.307 119.914 0.016 0.000 2.394 52 V HA 0.245 4.376 4.120 0.017 0.000 0.282 52 V C -0.237 175.866 176.094 0.014 0.000 1.031 52 V CA -0.736 61.575 62.300 0.017 0.000 0.881 52 V CB 1.653 33.484 31.823 0.014 0.000 0.982 52 V HN 0.459 nan 8.190 nan 0.000 0.451 53 V N 6.735 126.660 119.914 0.019 0.000 2.350 53 V HA 0.515 4.645 4.120 0.017 0.000 0.285 53 V C 0.596 176.702 176.094 0.020 0.000 1.014 53 V CA -0.500 61.810 62.300 0.017 0.000 0.831 53 V CB 1.156 32.991 31.823 0.020 0.000 1.000 53 V HN 1.025 nan 8.190 nan 0.000 0.433 54 R N 2.703 123.208 120.500 0.008 0.000 2.612 54 R HA 0.355 4.705 4.340 0.017 0.000 0.260 54 R C 0.289 176.586 176.300 -0.005 0.000 0.943 54 R CA -0.624 55.476 56.100 -0.001 0.000 1.036 54 R CB 0.460 30.739 30.300 -0.036 0.000 1.520 54 R HN 0.391 nan 8.270 nan 0.000 0.563 55 K N 1.802 122.202 120.400 -0.001 0.000 2.416 55 K HA 0.180 4.510 4.320 0.017 0.000 0.283 55 K C 0.382 176.994 176.600 0.020 0.000 1.037 55 K CA 1.093 57.381 56.287 0.003 0.000 0.995 55 K CB 0.949 33.450 32.500 0.001 0.000 0.938 55 K HN 0.477 nan 8.250 nan 0.000 0.475 56 G N 3.082 111.900 108.800 0.030 0.000 2.153 56 G HA2 -0.225 3.745 3.960 0.017 0.000 0.252 56 G HA3 -0.225 3.745 3.960 0.017 0.000 0.252 56 G C 0.378 175.314 174.900 0.059 0.000 0.994 56 G CA -0.076 45.049 45.100 0.041 0.000 0.698 56 G HN 0.503 nan 8.290 nan 0.000 0.521 57 M N 0.967 120.616 119.600 0.082 0.000 2.637 57 M HA 0.205 4.695 4.480 0.017 0.000 0.286 57 M C 1.842 178.268 176.300 0.210 0.000 1.246 57 M CA 0.560 55.929 55.300 0.116 0.000 0.978 57 M CB -0.745 31.920 32.600 0.107 0.000 1.417 57 M HN 0.114 nan 8.290 nan 0.000 0.487 58 T N 0.051 114.726 114.554 0.201 0.000 2.812 58 T HA -0.010 4.350 4.350 0.017 0.000 0.264 58 T C 0.864 175.619 174.700 0.092 0.000 1.042 58 T CA 1.038 63.287 62.100 0.247 0.000 1.140 58 T CB 0.181 69.163 68.868 0.190 0.000 0.870 58 T HN 0.297 nan 8.240 nan 0.000 0.445 59 E N 1.568 121.806 120.200 0.063 0.000 2.289 59 E HA 0.117 4.477 4.350 0.017 0.000 0.278 59 E C 1.015 177.626 176.600 0.018 0.000 1.032 59 E CA -0.103 56.310 56.400 0.022 0.000 0.854 59 E CB 1.252 30.964 29.700 0.019 0.000 1.046 59 E HN 0.454 nan 8.360 nan 0.000 0.409 60 E N 2.496 122.693 120.200 -0.005 0.000 2.049 60 E HA -0.242 4.118 4.350 0.017 0.000 0.198 60 E C 1.452 178.050 176.600 -0.002 0.000 1.007 60 E CA 1.155 57.551 56.400 -0.007 0.000 0.809 60 E CB 0.133 29.822 29.700 -0.019 0.000 0.749 60 E HN 0.304 nan 8.360 nan 0.000 0.450 61 L N 1.581 122.802 121.223 -0.004 0.000 2.083 61 L HA -0.196 4.154 4.340 0.017 0.000 0.209 61 L C 2.075 178.945 176.870 -0.001 0.000 1.083 61 L CA 1.649 56.485 54.840 -0.006 0.000 0.752 61 L CB -0.545 41.510 42.059 -0.007 0.000 0.899 61 L HN 0.163 nan 8.230 nan 0.000 0.433 62 D N -0.625 119.780 120.400 0.009 0.000 2.117 62 D HA -0.140 4.510 4.640 0.017 0.000 0.197 62 D C 2.358 178.668 176.300 0.017 0.000 0.987 62 D CA 0.908 54.916 54.000 0.015 0.000 0.829 62 D CB -0.014 40.801 40.800 0.025 0.000 0.961 62 D HN 0.321 nan 8.370 nan 0.000 0.460 63 R N 0.706 121.221 120.500 0.025 0.000 2.081 63 R HA -0.034 4.316 4.340 0.017 0.000 0.235 63 R C 2.309 178.613 176.300 0.006 0.000 1.131 63 R CA 1.126 57.242 56.100 0.027 0.000 0.960 63 R CB -0.220 30.106 30.300 0.043 0.000 0.856 63 R HN 0.076 nan 8.270 nan 0.000 0.436 64 A N 1.502 124.319 122.820 -0.005 0.000 1.873 64 A HA -0.175 4.155 4.320 0.017 0.000 0.215 64 A C 1.938 179.507 177.584 -0.024 0.000 1.186 64 A CA 1.254 53.278 52.037 -0.022 0.000 0.616 64 A CB -0.303 18.678 19.000 -0.031 0.000 0.823 64 A HN 0.298 nan 8.150 nan 0.000 0.442 65 E N -0.715 119.475 120.200 -0.017 0.000 2.077 65 E HA -0.236 4.124 4.350 0.017 0.000 0.193 65 E C 2.061 178.653 176.600 -0.013 0.000 0.989 65 E CA 1.335 57.724 56.400 -0.017 0.000 0.800 65 E CB -0.137 29.557 29.700 -0.010 0.000 0.746 65 E HN 0.691 nan 8.360 nan 0.000 0.452 66 E N 1.160 121.357 120.200 -0.005 0.000 2.038 66 E HA -0.194 4.166 4.350 0.017 0.000 0.195 66 E C 1.887 178.483 176.600 -0.007 0.000 1.000 66 E CA 1.593 57.993 56.400 -0.001 0.000 0.803 66 E CB -0.254 29.451 29.700 0.009 0.000 0.750 66 E HN 0.226 nan 8.360 nan 0.000 0.448 67 A N 0.282 123.096 122.820 -0.011 0.000 1.902 67 A HA -0.127 4.203 4.320 0.017 0.000 0.217 67 A C 2.213 179.777 177.584 -0.034 0.000 1.181 67 A CA 1.547 53.572 52.037 -0.020 0.000 0.623 67 A CB -0.831 18.156 19.000 -0.021 0.000 0.818 67 A HN 0.385 nan 8.150 nan 0.000 0.443 68 L N 0.809 122.009 121.223 -0.039 0.000 2.017 68 L HA -0.177 4.173 4.340 0.017 0.000 0.208 68 L C 2.521 179.371 176.870 -0.033 0.000 1.073 68 L CA 2.798 57.610 54.840 -0.047 0.000 0.745 68 L CB -0.782 41.245 42.059 -0.054 0.000 0.894 68 L HN 0.700 nan 8.230 nan 0.000 0.432 69 E N -0.887 119.300 120.200 -0.023 0.000 2.110 69 E HA -0.270 4.090 4.350 0.017 0.000 0.193 69 E C 2.257 178.849 176.600 -0.013 0.000 0.988 69 E CA 1.234 57.625 56.400 -0.015 0.000 0.804 69 E CB -0.441 29.253 29.700 -0.010 0.000 0.745 69 E HN 0.467 nan 8.360 nan 0.000 0.458 70 R N 0.522 121.013 120.500 -0.014 0.000 2.081 70 R HA -0.047 4.303 4.340 0.017 0.000 0.235 70 R C 2.527 178.816 176.300 -0.018 0.000 1.131 70 R CA 1.386 57.479 56.100 -0.012 0.000 0.960 70 R CB -0.358 29.937 30.300 -0.009 0.000 0.856 70 R HN 0.326 nan 8.270 nan 0.000 0.436 71 A N 0.985 123.787 122.820 -0.029 0.000 1.898 71 A HA -0.105 4.225 4.320 0.017 0.000 0.216 71 A C 2.126 179.699 177.584 -0.020 0.000 1.181 71 A CA 1.040 53.054 52.037 -0.038 0.000 0.620 71 A CB -0.500 18.462 19.000 -0.064 0.000 0.819 71 A HN 0.185 nan 8.150 nan 0.000 0.442 72 L N 0.602 121.816 121.223 -0.014 0.000 2.131 72 L HA -0.170 4.180 4.340 0.017 0.000 0.210 72 L C 2.800 179.670 176.870 0.001 0.000 1.092 72 L CA 1.510 56.349 54.840 -0.002 0.000 0.759 72 L CB -0.373 41.685 42.059 -0.003 0.000 0.903 72 L HN 0.614 nan 8.230 nan 0.000 0.435 73 S N -0.797 114.901 115.700 -0.003 0.000 2.561 73 S HA 0.075 4.555 4.470 0.017 0.000 0.225 73 S C 1.463 176.063 174.600 -0.000 0.000 0.977 73 S CA 0.562 58.762 58.200 -0.001 0.000 0.926 73 S CB 0.288 63.487 63.200 -0.002 0.000 0.769 73 S HN 0.565 nan 8.310 nan 0.000 0.533 74 G N -0.069 108.730 108.800 -0.002 0.000 2.168 74 G HA2 -0.169 3.801 3.960 0.017 0.000 0.197 74 G HA3 -0.169 3.801 3.960 0.017 0.000 0.197 74 G C -0.245 174.653 174.900 -0.003 0.000 0.997 74 G CA -0.218 44.882 45.100 -0.001 0.000 0.658 74 G HN 0.578 nan 8.290 nan 0.000 0.513 75 Q N -0.148 119.647 119.800 -0.008 0.000 2.260 75 Q HA 0.557 4.908 4.340 0.017 0.000 0.238 75 Q C 0.371 176.361 176.000 -0.017 0.000 0.948 75 Q CA -0.419 55.380 55.803 -0.006 0.000 0.895 75 Q CB 0.904 29.640 28.738 -0.004 0.000 1.218 75 Q HN 0.270 nan 8.270 nan 0.000 0.470 76 R N 1.279 121.778 120.500 -0.001 0.000 2.287 76 R HA 0.281 4.631 4.340 0.017 0.000 0.327 76 R C -1.030 175.275 176.300 0.008 0.000 1.109 76 R CA -0.244 55.855 56.100 -0.001 0.000 1.013 76 R CB 0.379 30.717 30.300 0.063 0.000 1.126 76 R HN 0.292 nan 8.270 nan 0.000 0.503 77 V N 1.945 121.830 119.914 -0.047 0.000 2.532 77 V HA 0.557 4.687 4.120 0.017 0.000 0.295 77 V C 0.163 176.276 176.094 0.033 0.000 1.041 77 V CA -0.844 61.448 62.300 -0.012 0.000 0.926 77 V CB 1.751 33.551 31.823 -0.038 0.000 0.992 77 V HN 0.754 nan 8.190 nan 0.000 0.457 78 A N 4.838 127.706 122.820 0.080 0.000 2.310 78 A HA 0.734 5.064 4.320 0.017 0.000 0.304 78 A C -1.059 176.569 177.584 0.073 0.000 1.231 78 A CA -0.437 51.675 52.037 0.125 0.000 0.799 78 A CB 0.806 19.890 19.000 0.139 0.000 1.162 78 A HN 0.754 nan 8.150 nan 0.000 0.486 79 L N 4.578 125.836 121.223 0.059 0.000 2.262 79 L HA 0.556 4.906 4.340 0.017 0.000 0.288 79 L C -0.546 176.342 176.870 0.030 0.000 1.035 79 L CA -0.111 54.749 54.840 0.033 0.000 0.820 79 L CB 1.099 43.163 42.059 0.009 0.000 1.204 79 L HN 0.397 nan 8.230 nan 0.000 0.424 80 V N 4.301 124.232 119.914 0.030 0.000 2.607 80 V HA 0.600 4.730 4.120 0.017 0.000 0.289 80 V C 0.338 176.397 176.094 -0.057 0.000 1.053 80 V CA -0.266 62.039 62.300 0.008 0.000 0.996 80 V CB 1.461 33.310 31.823 0.044 0.000 0.995 80 V HN 0.913 nan 8.190 nan 0.000 0.476 81 S N 1.682 117.312 115.700 -0.116 0.000 2.541 81 S HA 0.661 5.141 4.470 0.017 0.000 0.280 81 S C 0.221 174.623 174.600 -0.331 0.000 1.112 81 S CA -0.416 57.640 58.200 -0.240 0.000 0.925 81 S CB 1.891 65.004 63.200 -0.144 0.000 1.067 81 S HN 1.114 nan 8.310 nan 0.000 0.479 82 G N 0.697 109.104 108.800 -0.655 0.000 2.491 82 G HA2 0.479 4.449 3.960 0.017 0.000 0.242 82 G HA3 0.479 4.449 3.960 0.017 0.000 0.242 82 G C 0.956 175.794 174.900 -0.103 0.000 1.266 82 G CA 0.385 45.240 45.100 -0.409 0.000 0.844 82 G HN 1.269 nan 8.290 nan 0.000 0.571 83 G N 1.636 110.444 108.800 0.013 0.000 2.602 83 G HA2 -0.303 3.667 3.960 0.017 0.000 0.310 83 G HA3 -0.303 3.667 3.960 0.017 0.000 0.310 83 G C 0.145 175.046 174.900 0.002 0.000 1.183 83 G CA 0.982 46.106 45.100 0.040 0.000 0.979 83 G HN 1.073 nan 8.290 nan 0.000 0.545 84 D N 0.850 121.251 120.400 0.001 0.000 2.248 84 D HA 0.651 5.301 4.640 0.017 0.000 0.246 84 D C -1.406 174.860 176.300 -0.056 0.000 1.027 84 D CA -1.695 52.287 54.000 -0.030 0.000 0.853 84 D CB 2.025 42.804 40.800 -0.035 0.000 1.243 84 D HN 0.065 nan 8.370 nan 0.000 0.462 85 P HA 0.113 nan 4.420 nan 0.000 0.226 85 P C 0.901 178.148 177.300 -0.088 0.000 1.153 85 P CA 0.405 63.463 63.100 -0.070 0.000 0.777 85 P CB 0.395 32.063 31.700 -0.053 0.000 0.794 86 G N -1.193 107.544 108.800 -0.104 0.000 3.088 86 G HA2 0.103 4.073 3.960 0.017 0.000 0.217 86 G HA3 0.103 4.073 3.960 0.017 0.000 0.217 86 G C 0.310 175.075 174.900 -0.225 0.000 1.159 86 G CA 0.051 45.068 45.100 -0.139 0.000 0.760 86 G HN 0.122 nan 8.290 nan 0.000 0.550 87 I N 1.332 121.754 120.570 -0.248 0.000 2.388 87 I HA 0.286 4.466 4.170 0.017 0.000 0.281 87 I C -0.324 175.557 176.117 -0.393 0.000 1.046 87 I CA -1.231 59.787 61.300 -0.470 0.000 1.187 87 I CB -0.228 37.552 38.000 -0.366 0.000 1.351 87 I HN 0.233 nan 8.210 nan 0.000 0.472 88 Y N 2.869 123.054 120.300 -0.192 0.000 3.491 88 Y HA -0.235 4.323 4.550 0.013 0.000 0.215 88 Y C 1.217 177.055 175.900 -0.104 0.000 1.219 88 Y CA 0.847 58.856 58.100 -0.151 0.000 1.485 88 Y CB -1.950 36.403 38.460 -0.178 0.000 1.450 88 Y HN 0.624 nan 8.280 nan 0.000 0.603 89 G N -1.517 107.261 108.800 -0.036 0.000 3.135 89 G HA2 0.524 4.494 3.960 0.017 0.000 0.159 89 G HA3 0.524 4.494 3.960 0.017 0.000 0.159 89 G C 0.772 175.643 174.900 -0.049 0.000 1.244 89 G CA -0.344 44.730 45.100 -0.044 0.000 0.965 89 G HN 0.052 nan 8.290 nan 0.000 0.599 90 M N 0.566 120.132 119.600 -0.057 0.000 2.514 90 M HA 0.188 4.679 4.480 0.017 0.000 0.258 90 M C 2.640 178.902 176.300 -0.062 0.000 1.119 90 M CA 0.624 55.893 55.300 -0.052 0.000 1.111 90 M CB -0.781 31.791 32.600 -0.045 0.000 1.390 90 M HN 0.536 nan 8.290 nan 0.000 0.475 91 A N 0.906 123.683 122.820 -0.071 0.000 1.883 91 A HA -0.083 4.247 4.320 0.017 0.000 0.217 91 A C 2.440 179.973 177.584 -0.086 0.000 1.186 91 A CA 2.298 54.286 52.037 -0.081 0.000 0.624 91 A CB -0.827 18.123 19.000 -0.084 0.000 0.822 91 A HN 0.444 nan 8.150 nan 0.000 0.444 92 A N -0.033 122.739 122.820 -0.080 0.000 1.855 92 A HA 0.015 4.345 4.320 0.017 0.000 0.215 92 A C 0.309 177.852 177.584 -0.068 0.000 1.191 92 A CA 1.734 53.727 52.037 -0.074 0.000 0.613 92 A CB -1.661 17.299 19.000 -0.067 0.000 0.829 92 A HN 0.447 nan 8.150 nan 0.000 0.442 93 P HA -0.107 nan 4.420 nan 0.000 0.215 93 P C 1.624 178.885 177.300 -0.065 0.000 1.153 93 P CA 1.302 64.372 63.100 -0.051 0.000 0.853 93 P CB -0.097 31.579 31.700 -0.040 0.000 0.788 94 V N -0.609 119.258 119.914 -0.078 0.000 2.307 94 V HA -0.216 3.914 4.120 0.017 0.000 0.245 94 V C 2.444 178.459 176.094 -0.133 0.000 1.045 94 V CA 1.634 63.875 62.300 -0.099 0.000 1.024 94 V CB -1.203 30.556 31.823 -0.106 0.000 0.651 94 V HN 0.065 nan 8.190 nan 0.000 0.449 95 L N -0.390 120.748 121.223 -0.141 0.000 2.046 95 L HA -0.196 4.154 4.340 0.017 0.000 0.208 95 L C 2.589 179.380 176.870 -0.131 0.000 1.077 95 L CA 1.687 56.424 54.840 -0.171 0.000 0.747 95 L CB -0.614 41.356 42.059 -0.149 0.000 0.896 95 L HN 0.397 nan 8.230 nan 0.000 0.432 96 E N 0.021 120.165 120.200 -0.093 0.000 2.110 96 E HA -0.214 4.146 4.350 0.017 0.000 0.193 96 E C 2.334 178.894 176.600 -0.066 0.000 0.988 96 E CA 0.976 57.335 56.400 -0.069 0.000 0.804 96 E CB -0.061 29.608 29.700 -0.052 0.000 0.745 96 E HN 0.474 nan 8.360 nan 0.000 0.458 97 L N 0.038 121.218 121.223 -0.073 0.000 2.072 97 L HA -0.138 4.212 4.340 0.017 0.000 0.205 97 L C 2.481 179.307 176.870 -0.074 0.000 1.079 97 L CA 0.864 55.666 54.840 -0.064 0.000 0.752 97 L CB -0.211 41.812 42.059 -0.060 0.000 0.906 97 L HN 0.219 nan 8.230 nan 0.000 0.436 98 M N -0.704 118.829 119.600 -0.112 0.000 2.117 98 M HA -0.235 4.255 4.480 0.017 0.000 0.262 98 M C 2.207 178.451 176.300 -0.093 0.000 1.065 98 M CA 1.674 56.896 55.300 -0.131 0.000 1.114 98 M CB -0.377 32.074 32.600 -0.250 0.000 1.361 98 M HN 0.209 nan 8.290 nan 0.000 0.408 99 E N 0.729 120.875 120.200 -0.090 0.000 2.051 99 E HA -0.262 4.098 4.350 0.017 0.000 0.192 99 E C 1.952 178.532 176.600 -0.033 0.000 0.991 99 E CA 1.361 57.729 56.400 -0.053 0.000 0.799 99 E CB -0.053 29.616 29.700 -0.051 0.000 0.748 99 E HN 0.505 nan 8.360 nan 0.000 0.449 100 E N 0.460 120.638 120.200 -0.036 0.000 2.110 100 E HA -0.207 4.153 4.350 0.017 0.000 0.193 100 E C 1.946 178.535 176.600 -0.019 0.000 0.988 100 E CA 0.847 57.232 56.400 -0.025 0.000 0.804 100 E CB 0.032 29.716 29.700 -0.026 0.000 0.745 100 E HN 0.185 nan 8.360 nan 0.000 0.458 101 R N -0.871 119.614 120.500 -0.024 0.000 2.323 101 R HA 0.022 4.372 4.340 0.017 0.000 0.198 101 R C 1.082 177.379 176.300 -0.006 0.000 0.988 101 R CA 0.540 56.631 56.100 -0.016 0.000 1.041 101 R CB 0.200 30.487 30.300 -0.021 0.000 0.926 101 R HN 0.339 nan 8.270 nan 0.000 0.476 102 G N 1.511 110.308 108.800 -0.004 0.000 2.160 102 G HA2 -0.259 3.711 3.960 0.017 0.000 0.244 102 G HA3 -0.259 3.711 3.960 0.017 0.000 0.244 102 G C 0.064 174.980 174.900 0.027 0.000 1.022 102 G CA -0.226 44.880 45.100 0.010 0.000 0.741 102 G HN 0.173 nan 8.290 nan 0.000 0.508 103 L N -0.418 120.821 121.223 0.026 0.000 2.426 103 L HA 0.408 4.758 4.340 0.017 0.000 0.271 103 L C 0.859 177.811 176.870 0.136 0.000 1.169 103 L CA 0.297 55.180 54.840 0.072 0.000 0.836 103 L CB 0.690 42.777 42.059 0.047 0.000 1.112 103 L HN 0.123 nan 8.230 nan 0.000 0.465 104 K N 2.692 123.190 120.400 0.163 0.000 2.318 104 K HA 0.445 4.775 4.320 0.017 0.000 0.249 104 K C -0.623 176.070 176.600 0.155 0.000 0.942 104 K CA -0.999 55.383 56.287 0.159 0.000 0.808 104 K CB 2.427 34.971 32.500 0.074 0.000 1.189 104 K HN 0.414 nan 8.250 nan 0.000 0.428 105 R N 1.392 121.931 120.500 0.065 0.000 2.442 105 R HA 0.063 4.413 4.340 0.017 0.000 0.291 105 R C 0.385 176.588 176.300 -0.162 0.000 1.069 105 R CA -0.012 55.931 56.100 -0.261 0.000 1.022 105 R CB 0.424 30.544 30.300 -0.300 0.000 0.976 105 R HN 0.520 nan 8.270 nan 0.000 0.443 106 V N 0.640 120.436 119.914 -0.195 0.000 2.988 106 V HA 0.275 4.405 4.120 0.017 0.000 0.356 106 V C -0.421 175.615 176.094 -0.095 0.000 1.380 106 V CA 0.086 62.326 62.300 -0.099 0.000 1.184 106 V CB 0.550 32.344 31.823 -0.049 0.000 1.204 106 V HN 0.911 nan 8.190 nan 0.000 0.530 107 D N -0.895 119.427 120.400 -0.130 0.000 2.525 107 D HA 0.273 4.923 4.640 0.017 0.000 0.231 107 D C 1.580 177.837 176.300 -0.072 0.000 1.216 107 D CA 0.446 54.394 54.000 -0.086 0.000 0.813 107 D CB 0.367 41.122 40.800 -0.074 0.000 1.108 107 D HN 0.819 nan 8.370 nan 0.000 0.524 108 G N -0.115 108.635 108.800 -0.083 0.000 2.175 108 G HA2 -0.176 3.794 3.960 0.017 0.000 0.265 108 G HA3 -0.176 3.794 3.960 0.017 0.000 0.265 108 G C 0.718 175.587 174.900 -0.052 0.000 0.979 108 G CA 0.316 45.381 45.100 -0.057 0.000 0.663 108 G HN 0.813 nan 8.290 nan 0.000 0.533 109 G N -1.329 107.429 108.800 -0.070 0.000 2.588 109 G HA2 0.770 4.740 3.960 0.017 0.000 0.281 109 G HA3 0.770 4.740 3.960 0.017 0.000 0.281 109 G C 0.122 174.999 174.900 -0.038 0.000 1.236 109 G CA 0.301 45.373 45.100 -0.046 0.000 0.969 109 G HN 1.586 nan 8.290 nan 0.000 0.504 110 V N -2.553 117.353 119.914 -0.013 0.000 2.823 110 V HA 0.934 5.064 4.120 0.017 0.000 0.312 110 V C 0.859 176.963 176.094 0.017 0.000 1.072 110 V CA 0.324 62.626 62.300 0.003 0.000 0.937 110 V CB 0.768 32.593 31.823 0.003 0.000 1.013 110 V HN 2.418 nan 8.190 nan 0.000 0.430 111 G N 2.373 111.193 108.800 0.033 0.000 2.547 111 G HA2 -0.154 3.816 3.960 0.017 0.000 0.271 111 G HA3 -0.154 3.816 3.960 0.017 0.000 0.271 111 G C -0.783 174.153 174.900 0.060 0.000 1.209 111 G CA 0.331 45.454 45.100 0.037 0.000 0.959 111 G HN 1.310 nan 8.290 nan 0.000 0.563 112 L N 0.368 121.614 121.223 0.037 0.000 2.415 112 L HA 0.541 4.891 4.340 0.017 0.000 0.256 112 L C -2.051 174.826 176.870 0.012 0.000 1.010 112 L CA -1.849 53.010 54.840 0.032 0.000 0.826 112 L CB 2.070 44.139 42.059 0.017 0.000 1.405 112 L HN 0.579 nan 8.230 nan 0.000 0.410 113 P HA 0.497 nan 4.420 nan 0.000 0.271 113 P C -0.672 176.597 177.300 -0.052 0.000 1.233 113 P CA -0.268 62.766 63.100 -0.110 0.000 0.789 113 P CB 0.696 32.311 31.700 -0.141 0.000 0.951 114 G N -0.437 108.284 108.800 -0.131 0.000 2.703 114 G HA2 0.521 4.492 3.960 0.017 0.000 0.294 114 G HA3 0.521 4.492 3.960 0.017 0.000 0.294 114 G C -1.820 173.038 174.900 -0.071 0.000 1.451 114 G CA -0.798 44.253 45.100 -0.082 0.000 0.869 114 G HN 0.555 nan 8.290 nan 0.000 0.516 115 R N 0.344 120.751 120.500 -0.156 0.000 2.346 115 R HA 0.720 5.070 4.340 0.017 0.000 0.311 115 R C -1.272 174.813 176.300 -0.359 0.000 0.983 115 R CA -0.504 55.598 56.100 0.004 0.000 0.880 115 R CB 0.684 31.050 30.300 0.110 0.000 1.100 115 R HN 0.291 nan 8.270 nan 0.000 0.453 116 F N 1.943 121.917 119.950 0.041 0.000 2.577 116 F HA 0.763 5.300 4.527 0.017 0.000 0.318 116 F C -0.032 175.776 175.800 0.014 0.000 1.065 116 F CA -0.723 57.285 58.000 0.014 0.000 0.929 116 F CB 2.423 41.417 39.000 -0.009 0.000 1.237 116 F HN 0.615 nan 8.300 nan 0.000 0.468 117 A N 0.493 123.420 122.820 0.180 0.000 2.587 117 A HA 0.956 5.286 4.320 0.017 0.000 0.293 117 A C -0.789 176.844 177.584 0.081 0.000 1.087 117 A CA -0.206 51.892 52.037 0.102 0.000 0.692 117 A CB 1.721 20.756 19.000 0.059 0.000 1.291 117 A HN 1.189 nan 8.150 nan 0.000 0.407 118 G N -1.032 107.800 108.800 0.054 0.000 2.749 118 G HA2 0.513 4.483 3.960 0.017 0.000 0.300 118 G HA3 0.513 4.483 3.960 0.017 0.000 0.300 118 G C -0.113 174.802 174.900 0.025 0.000 1.352 118 G CA -0.163 44.960 45.100 0.038 0.000 0.789 118 G HN 0.631 nan 8.290 nan 0.000 0.509 119 E N -0.208 120.003 120.200 0.018 0.000 2.267 119 E HA -0.122 4.238 4.350 0.017 0.000 0.197 119 E C 1.211 177.817 176.600 0.011 0.000 0.998 119 E CA 1.283 57.691 56.400 0.013 0.000 0.830 119 E CB 0.194 29.900 29.700 0.009 0.000 0.751 119 E HN 0.620 nan 8.360 nan 0.000 0.491 120 E N 0.043 120.249 120.200 0.011 0.000 2.476 120 E HA 0.224 4.584 4.350 0.017 0.000 0.196 120 E C 0.519 177.126 176.600 0.011 0.000 1.029 120 E CA 0.061 56.466 56.400 0.009 0.000 0.896 120 E CB 1.016 30.719 29.700 0.005 0.000 1.012 120 E HN 0.245 nan 8.360 nan 0.000 0.475 121 G N 1.789 110.599 108.800 0.017 0.000 2.298 121 G HA2 -0.098 3.872 3.960 0.017 0.000 0.309 121 G HA3 -0.098 3.872 3.960 0.017 0.000 0.309 121 G C -1.409 173.511 174.900 0.034 0.000 1.279 121 G CA -0.607 44.506 45.100 0.021 0.000 1.042 121 G HN 0.173 nan 8.290 nan 0.000 0.480 122 E N -2.121 118.102 120.200 0.040 0.000 2.410 122 E HA 0.785 5.145 4.350 0.017 0.000 0.269 122 E C -1.471 175.172 176.600 0.072 0.000 0.937 122 E CA -1.128 55.312 56.400 0.067 0.000 0.793 122 E CB 2.779 32.517 29.700 0.064 0.000 1.314 122 E HN 1.611 nan 8.360 nan 0.000 0.447 123 V N 1.607 121.594 119.914 0.121 0.000 2.891 123 V HA 0.467 4.597 4.120 0.017 0.000 0.304 123 V C -2.043 174.178 176.094 0.212 0.000 1.171 123 V CA -0.800 61.567 62.300 0.112 0.000 0.943 123 V CB 1.787 33.635 31.823 0.041 0.000 1.037 123 V HN 0.731 nan 8.190 nan 0.000 0.427 124 F N 7.700 127.652 119.950 0.002 0.000 2.371 124 F HA 0.712 5.250 4.527 0.018 0.000 0.363 124 F C -0.713 175.080 175.800 -0.012 0.000 1.122 124 F CA -0.741 57.275 58.000 0.027 0.000 1.129 124 F CB 1.346 40.340 39.000 -0.010 0.000 1.173 124 F HN 0.548 nan 8.300 nan 0.000 0.489 125 L N 6.466 127.486 121.223 -0.337 0.000 2.295 125 L HA 0.840 5.190 4.340 0.017 0.000 0.285 125 L C -0.968 175.671 176.870 -0.385 0.000 1.035 125 L CA -0.238 54.425 54.840 -0.297 0.000 0.806 125 L CB 0.984 42.964 42.059 -0.132 0.000 1.214 125 L HN 0.716 nan 8.230 nan 0.000 0.426 126 A N 4.389 127.114 122.820 -0.160 0.000 2.515 126 A HA 0.796 5.126 4.320 0.017 0.000 0.298 126 A C -1.668 175.960 177.584 0.074 0.000 1.059 126 A CA -0.581 51.451 52.037 -0.009 0.000 0.698 126 A CB 1.833 20.945 19.000 0.187 0.000 1.289 126 A HN 0.441 nan 8.150 nan 0.000 0.404 127 V N 2.444 122.370 119.914 0.020 0.000 2.409 127 V HA 0.396 4.526 4.120 0.017 0.000 0.291 127 V C -0.942 175.151 176.094 -0.002 0.000 1.020 127 V CA -0.228 62.077 62.300 0.008 0.000 0.848 127 V CB 1.220 33.029 31.823 -0.024 0.000 0.990 127 V HN 0.668 nan 8.190 nan 0.000 0.430 128 I N 8.798 129.365 120.570 -0.004 0.000 2.307 128 I HA 0.388 4.568 4.170 0.017 0.000 0.289 128 I C -1.908 174.192 176.117 -0.028 0.000 1.021 128 I CA -2.105 59.177 61.300 -0.028 0.000 1.224 128 I CB 1.474 39.448 38.000 -0.044 0.000 1.376 128 I HN 0.439 nan 8.210 nan 0.000 0.470 129 P HA 0.302 nan 4.420 nan 0.000 0.272 129 P C -0.170 177.113 177.300 -0.029 0.000 1.230 129 P CA -0.151 62.930 63.100 -0.031 0.000 0.788 129 P CB 1.174 32.855 31.700 -0.031 0.000 0.949 130 G N -0.196 108.589 108.800 -0.026 0.000 2.695 130 G HA2 0.432 4.402 3.960 0.017 0.000 0.290 130 G HA3 0.432 4.402 3.960 0.017 0.000 0.290 130 G C -1.184 173.708 174.900 -0.013 0.000 1.410 130 G CA -0.673 44.414 45.100 -0.021 0.000 0.844 130 G HN 0.318 nan 8.290 nan 0.000 0.478 131 V N 1.001 120.906 119.914 -0.016 0.000 2.485 131 V HA 0.279 4.409 4.120 0.017 0.000 0.287 131 V C 1.244 177.354 176.094 0.028 0.000 1.022 131 V CA 0.165 62.461 62.300 -0.006 0.000 1.067 131 V CB 0.873 32.674 31.823 -0.035 0.000 0.967 131 V HN 0.795 nan 8.190 nan 0.000 0.479 132 T N 4.391 118.976 114.554 0.053 0.000 2.849 132 T HA 0.441 4.801 4.350 0.017 0.000 0.284 132 T C 1.368 176.146 174.700 0.130 0.000 1.004 132 T CA 0.137 62.306 62.100 0.115 0.000 1.021 132 T CB 1.394 70.348 68.868 0.144 0.000 1.013 132 T HN 0.854 nan 8.240 nan 0.000 0.527 133 A N 2.952 125.872 122.820 0.166 0.000 1.917 133 A HA -0.013 4.317 4.320 0.017 0.000 0.219 133 A C 2.626 180.190 177.584 -0.035 0.000 1.182 133 A CA 2.447 54.496 52.037 0.021 0.000 0.633 133 A CB -1.426 17.481 19.000 -0.155 0.000 0.819 133 A HN 1.085 nan 8.150 nan 0.000 0.448 134 A N 0.276 123.108 122.820 0.020 0.000 1.873 134 A HA -0.284 4.046 4.320 0.017 0.000 0.218 134 A C 1.900 179.497 177.584 0.023 0.000 1.193 134 A CA 2.103 54.152 52.037 0.021 0.000 0.629 134 A CB -0.936 18.157 19.000 0.155 0.000 0.826 134 A HN 0.719 nan 8.150 nan 0.000 0.447 135 N N -0.182 118.548 118.700 0.050 0.000 2.216 135 N HA 0.075 4.825 4.740 0.017 0.000 0.183 135 N C 1.868 177.414 175.510 0.059 0.000 1.017 135 N CA 1.054 54.128 53.050 0.039 0.000 0.861 135 N CB -0.246 38.262 38.487 0.034 0.000 0.986 135 N HN 0.502 nan 8.380 nan 0.000 0.428 136 A N 0.791 123.660 122.820 0.081 0.000 1.873 136 A HA -0.102 4.228 4.320 0.017 0.000 0.215 136 A C 2.373 180.072 177.584 0.192 0.000 1.186 136 A CA 1.674 53.813 52.037 0.170 0.000 0.616 136 A CB -0.984 18.122 19.000 0.176 0.000 0.823 136 A HN 0.223 nan 8.150 nan 0.000 0.442 137 V N -2.599 117.362 119.914 0.077 0.000 2.667 137 V HA 0.063 4.193 4.120 0.017 0.000 0.252 137 V C 2.438 178.535 176.094 0.006 0.000 1.065 137 V CA 1.641 63.956 62.300 0.024 0.000 1.083 137 V CB -1.260 30.547 31.823 -0.027 0.000 0.692 137 V HN 0.496 nan 8.190 nan 0.000 0.468 138 A N 1.872 124.689 122.820 -0.004 0.000 1.933 138 A HA -0.148 4.182 4.320 0.017 0.000 0.218 138 A C 2.562 180.154 177.584 0.012 0.000 1.175 138 A CA 2.347 54.362 52.037 -0.037 0.000 0.628 138 A CB -1.024 17.949 19.000 -0.045 0.000 0.814 138 A HN 0.987 nan 8.150 nan 0.000 0.444 139 S N -0.337 115.403 115.700 0.066 0.000 2.447 139 S HA 0.024 4.505 4.470 0.017 0.000 0.233 139 S C 1.416 176.065 174.600 0.081 0.000 1.006 139 S CA 1.217 59.476 58.200 0.099 0.000 0.957 139 S CB -0.465 62.839 63.200 0.174 0.000 0.773 139 S HN 0.450 nan 8.310 nan 0.000 0.507 140 L N -0.049 121.198 121.223 0.041 0.000 2.607 140 L HA 0.387 4.737 4.340 0.017 0.000 0.228 140 L C 1.637 178.518 176.870 0.019 0.000 1.123 140 L CA 0.111 54.941 54.840 -0.017 0.000 0.890 140 L CB -0.092 41.903 42.059 -0.107 0.000 1.103 140 L HN 0.303 nan 8.230 nan 0.000 0.468 141 L N -1.664 119.586 121.223 0.044 0.000 2.526 141 L HA 0.427 4.777 4.340 0.017 0.000 0.210 141 L C 1.298 178.254 176.870 0.142 0.000 1.048 141 L CA 0.691 55.591 54.840 0.101 0.000 0.852 141 L CB 0.454 42.548 42.059 0.059 0.000 1.128 141 L HN 0.321 nan 8.230 nan 0.000 0.482 142 G N -0.084 108.771 108.800 0.091 0.000 1.884 142 G HA2 -0.151 3.819 3.960 0.017 0.000 0.053 142 G HA3 -0.151 3.819 3.960 0.017 0.000 0.053 142 G C -0.274 174.668 174.900 0.071 0.000 0.780 142 G CA 0.204 45.375 45.100 0.118 0.000 1.118 142 G HN 0.129 nan 8.290 nan 0.000 0.344 143 S N 1.301 117.043 115.700 0.071 0.000 2.665 143 S HA 0.512 4.992 4.470 0.017 0.000 0.235 143 S C -1.167 173.416 174.600 -0.027 0.000 1.084 143 S CA 0.332 58.550 58.200 0.029 0.000 1.151 143 S CB 1.963 65.201 63.200 0.063 0.000 1.151 143 S HN 0.516 nan 8.310 nan 0.000 0.461 144 P HA -0.046 nan 4.420 nan 0.000 0.218 144 P C 0.950 178.117 177.300 -0.222 0.000 1.149 144 P CA 0.825 63.636 63.100 -0.483 0.000 0.817 144 P CB -0.049 30.954 31.700 -1.162 0.000 0.785 145 L N -1.270 119.877 121.223 -0.126 0.000 2.685 145 L HA 0.322 4.672 4.340 0.017 0.000 0.233 145 L C 2.202 179.082 176.870 0.017 0.000 1.173 145 L CA -0.039 54.781 54.840 -0.034 0.000 0.961 145 L CB -0.656 41.386 42.059 -0.028 0.000 1.217 145 L HN -0.143 nan 8.230 nan 0.000 0.478 146 A N -1.002 121.834 122.820 0.026 0.000 2.234 146 A HA -0.120 4.210 4.320 0.017 0.000 0.216 146 A C 0.979 178.588 177.584 0.042 0.000 1.167 146 A CA 1.220 53.277 52.037 0.033 0.000 0.698 146 A CB -0.493 18.536 19.000 0.048 0.000 0.779 146 A HN 0.448 nan 8.150 nan 0.000 0.475 147 H N -0.694 118.386 119.070 0.018 0.000 2.949 147 H HA 0.231 4.797 4.556 0.017 0.000 0.310 147 H C -1.093 174.266 175.328 0.053 0.000 1.405 147 H CA -0.952 55.109 56.048 0.022 0.000 1.253 147 H CB 0.993 30.760 29.762 0.009 0.000 1.932 147 H HN 0.133 nan 8.280 nan 0.000 0.602 148 D N 1.319 121.948 120.400 0.381 0.000 2.586 148 D HA 0.053 4.703 4.640 0.017 0.000 0.234 148 D C -0.266 176.279 176.300 0.408 0.000 1.132 148 D CA 0.969 55.171 54.000 0.338 0.000 0.860 148 D CB 0.360 41.342 40.800 0.303 0.000 1.159 148 D HN 0.290 nan 8.370 nan 0.000 0.490 149 T N 1.435 116.192 114.554 0.338 0.000 2.893 149 T HA 0.394 4.754 4.350 0.017 0.000 0.291 149 T C -0.565 174.169 174.700 0.057 0.000 1.028 149 T CA -0.632 61.605 62.100 0.229 0.000 0.995 149 T CB 1.982 70.919 68.868 0.116 0.000 1.051 149 T HN 0.551 nan 8.240 nan 0.000 0.470 150 C N 4.252 123.540 119.300 -0.020 0.000 2.379 150 C HA 0.768 5.238 4.460 0.017 0.000 0.323 150 C C -0.951 174.026 174.990 -0.021 0.000 1.262 150 C CA -0.826 58.088 59.018 -0.173 0.000 1.581 150 C CB -1.123 26.442 27.740 -0.291 0.000 2.221 150 C HN 0.835 nan 8.230 nan 0.000 0.497 151 L N 7.055 128.273 121.223 -0.007 0.000 2.287 151 L HA 0.636 4.986 4.340 0.017 0.000 0.287 151 L C -0.390 176.555 176.870 0.125 0.000 1.022 151 L CA -0.303 54.609 54.840 0.121 0.000 0.814 151 L CB 1.095 43.208 42.059 0.089 0.000 1.217 151 L HN 0.592 nan 8.230 nan 0.000 0.420 152 I N 1.895 122.566 120.570 0.167 0.000 2.533 152 I HA 0.260 4.440 4.170 0.017 0.000 0.290 152 I C -0.144 175.983 176.117 0.017 0.000 1.056 152 I CA -0.331 61.020 61.300 0.084 0.000 1.057 152 I CB 2.407 40.413 38.000 0.010 0.000 1.240 152 I HN 0.495 nan 8.210 nan 0.000 0.423 153 S N 5.682 121.267 115.700 -0.192 0.000 2.480 153 S HA 0.497 4.977 4.470 0.017 0.000 0.286 153 S C 0.488 174.988 174.600 -0.167 0.000 1.180 153 S CA -0.580 57.382 58.200 -0.397 0.000 1.075 153 S CB 0.771 63.383 63.200 -0.980 0.000 0.996 153 S HN 0.607 nan 8.310 nan 0.000 0.487 154 L N 3.848 125.020 121.223 -0.086 0.000 2.629 154 L HA 0.229 4.579 4.340 0.017 0.000 0.230 154 L C 1.088 177.956 176.870 -0.005 0.000 1.151 154 L CA -0.092 54.755 54.840 0.011 0.000 0.924 154 L CB 0.107 42.199 42.059 0.054 0.000 1.137 154 L HN 0.588 nan 8.230 nan 0.000 0.457 155 S N 1.332 116.987 115.700 -0.075 0.000 2.700 155 S HA -0.032 4.448 4.470 0.017 0.000 0.321 155 S C 1.384 175.973 174.600 -0.018 0.000 1.161 155 S CA -0.640 57.521 58.200 -0.066 0.000 1.078 155 S CB -0.012 63.125 63.200 -0.106 0.000 1.302 155 S HN 0.437 nan 8.310 nan 0.000 0.540 156 D N 4.156 124.570 120.400 0.025 0.000 2.351 156 D HA -0.154 4.496 4.640 0.017 0.000 0.216 156 D C 0.793 177.118 176.300 0.041 0.000 0.968 156 D CA 0.065 54.113 54.000 0.080 0.000 0.899 156 D CB -0.206 40.661 40.800 0.111 0.000 0.907 156 D HN 0.483 nan 8.370 nan 0.000 0.514 157 L N 1.085 122.311 121.223 0.004 0.000 2.615 157 L HA -0.042 4.308 4.340 0.017 0.000 0.271 157 L C 0.381 177.254 176.870 0.005 0.000 1.183 157 L CA 0.240 55.080 54.840 -0.000 0.000 0.933 157 L CB -0.288 41.760 42.059 -0.019 0.000 1.199 157 L HN 0.079 nan 8.230 nan 0.000 0.487 158 L N 2.780 124.011 121.223 0.014 0.000 4.937 158 L HA -0.244 4.106 4.340 0.017 0.000 0.422 158 L C 0.169 177.050 176.870 0.019 0.000 1.059 158 L CA 1.701 56.549 54.840 0.014 0.000 1.111 158 L CB -2.629 39.434 42.059 0.006 0.000 2.033 158 L HN 0.863 nan 8.230 nan 0.000 0.708 159 T N -0.790 113.782 114.554 0.030 0.000 3.143 159 T HA 0.489 4.849 4.350 0.017 0.000 0.312 159 T C -2.585 172.154 174.700 0.065 0.000 0.986 159 T CA -1.086 61.034 62.100 0.033 0.000 1.024 159 T CB 2.543 71.421 68.868 0.016 0.000 1.030 159 T HN -0.313 nan 8.240 nan 0.000 0.448 160 P HA -0.015 nan 4.420 nan 0.000 0.264 160 P C 0.686 178.070 177.300 0.140 0.000 1.193 160 P CA -0.353 62.812 63.100 0.109 0.000 0.763 160 P CB 0.614 32.358 31.700 0.073 0.000 0.810 161 W N 6.496 127.835 121.300 0.065 0.000 2.342 161 W HA -0.107 4.573 4.660 0.034 0.000 0.297 161 W C -1.483 175.095 176.519 0.100 0.000 1.213 161 W CA 1.380 58.780 57.345 0.093 0.000 1.251 161 W CB -1.706 27.859 29.460 0.175 0.000 1.136 161 W HN 0.430 nan 8.180 nan 0.000 0.526 162 P HA -0.223 nan 4.420 nan 0.000 0.216 162 P C 1.840 179.064 177.300 -0.126 0.000 1.150 162 P CA 1.668 64.748 63.100 -0.033 0.000 0.837 162 P CB -0.427 31.316 31.700 0.071 0.000 0.786 163 L N -0.739 120.427 121.223 -0.095 0.000 2.056 163 L HA -0.104 4.246 4.340 0.017 0.000 0.207 163 L C 2.124 178.887 176.870 -0.177 0.000 1.078 163 L CA 1.685 56.468 54.840 -0.095 0.000 0.749 163 L CB -1.182 40.846 42.059 -0.051 0.000 0.901 163 L HN -0.111 nan 8.230 nan 0.000 0.433 164 I N -0.525 119.871 120.570 -0.290 0.000 2.208 164 I HA -0.300 3.881 4.170 0.017 0.000 0.245 164 I C 2.356 178.174 176.117 -0.497 0.000 1.097 164 I CA 1.442 62.499 61.300 -0.404 0.000 1.363 164 I CB -0.438 37.235 38.000 -0.545 0.000 1.051 164 I HN 0.375 nan 8.210 nan 0.000 0.413 165 E N 0.488 120.302 120.200 -0.643 0.000 2.110 165 E HA -0.263 4.097 4.350 0.017 0.000 0.193 165 E C 2.280 178.836 176.600 -0.074 0.000 0.988 165 E CA 0.958 57.120 56.400 -0.397 0.000 0.804 165 E CB -0.169 29.380 29.700 -0.252 0.000 0.745 165 E HN 0.395 nan 8.360 nan 0.000 0.458 166 R N 0.907 121.375 120.500 -0.053 0.000 2.073 166 R HA -0.121 4.229 4.340 0.017 0.000 0.234 166 R C 2.284 178.580 176.300 -0.006 0.000 1.134 166 R CA 1.087 57.205 56.100 0.029 0.000 0.952 166 R CB 0.084 30.375 30.300 -0.015 0.000 0.850 166 R HN -0.008 nan 8.270 nan 0.000 0.433 167 R N 0.667 121.119 120.500 -0.080 0.000 2.091 167 R HA -0.129 4.221 4.340 0.017 0.000 0.238 167 R C 2.378 178.623 176.300 -0.092 0.000 1.136 167 R CA 1.272 57.318 56.100 -0.089 0.000 0.959 167 R CB -0.795 29.439 30.300 -0.109 0.000 0.856 167 R HN 0.346 nan 8.270 nan 0.000 0.437 168 L N -0.310 120.836 121.223 -0.128 0.000 2.046 168 L HA -0.179 4.171 4.340 0.017 0.000 0.208 168 L C 2.625 179.413 176.870 -0.137 0.000 1.077 168 L CA 1.233 55.990 54.840 -0.138 0.000 0.747 168 L CB -0.612 41.329 42.059 -0.196 0.000 0.896 168 L HN 0.261 nan 8.230 nan 0.000 0.432 169 H N -0.324 118.726 119.070 -0.033 0.000 2.353 169 H HA -0.091 4.469 4.556 0.006 0.000 0.300 169 H C 2.272 177.468 175.328 -0.220 0.000 1.090 169 H CA 1.517 57.538 56.048 -0.045 0.000 1.327 169 H CB -0.026 29.770 29.762 0.056 0.000 1.383 169 H HN 0.364 nan 8.280 nan 0.000 0.508 170 A N 1.179 123.999 122.820 -0.001 0.000 1.877 170 A HA -0.102 4.228 4.320 0.017 0.000 0.216 170 A C 2.711 180.286 177.584 -0.015 0.000 1.186 170 A CA 1.810 53.832 52.037 -0.025 0.000 0.620 170 A CB -0.856 18.138 19.000 -0.010 0.000 0.822 170 A HN 0.433 nan 8.150 nan 0.000 0.443 171 A N -0.572 122.233 122.820 -0.026 0.000 1.933 171 A HA 0.125 4.456 4.320 0.017 0.000 0.218 171 A C 2.366 179.974 177.584 0.041 0.000 1.175 171 A CA 1.962 54.046 52.037 0.078 0.000 0.628 171 A CB -1.292 17.701 19.000 -0.011 0.000 0.814 171 A HN 0.697 nan 8.150 nan 0.000 0.444 172 G N 0.111 108.790 108.800 -0.200 0.000 2.414 172 G HA2 -0.229 3.741 3.960 0.017 0.000 0.215 172 G HA3 -0.229 3.741 3.960 0.017 0.000 0.215 172 G C 1.610 176.112 174.900 -0.663 0.000 1.188 172 G CA 0.966 45.808 45.100 -0.429 0.000 0.783 172 G HN 0.740 nan 8.290 nan 0.000 0.537 173 Q N 0.001 119.274 119.800 -0.879 0.000 2.226 173 Q HA 0.040 4.391 4.340 0.017 0.000 0.204 173 Q C 2.324 178.228 176.000 -0.159 0.000 0.975 173 Q CA 1.389 56.921 55.803 -0.452 0.000 0.866 173 Q CB -0.489 28.090 28.738 -0.265 0.000 0.915 173 Q HN 0.363 nan 8.270 nan 0.000 0.440 174 G N 1.200 109.948 108.800 -0.086 0.000 2.985 174 G HA2 -0.098 3.872 3.960 0.017 0.000 0.209 174 G HA3 -0.098 3.872 3.960 0.017 0.000 0.209 174 G C -0.076 174.636 174.900 -0.313 0.000 1.165 174 G CA 0.283 45.311 45.100 -0.120 0.000 0.776 174 G HN 0.520 nan 8.290 nan 0.000 0.541 175 D N -1.539 118.765 120.400 -0.159 0.000 2.699 175 D HA -0.186 4.464 4.640 0.017 0.000 0.239 175 D C -0.449 175.741 176.300 -0.183 0.000 1.136 175 D CA 0.287 54.203 54.000 -0.140 0.000 0.668 175 D CB -1.820 38.886 40.800 -0.157 0.000 1.060 175 D HN 0.179 nan 8.370 nan 0.000 0.429 176 F N -0.494 119.438 119.950 -0.030 0.000 2.375 176 F HA 0.440 4.958 4.527 -0.015 0.000 0.333 176 F C 1.123 176.932 175.800 0.014 0.000 1.104 176 F CA -0.769 57.228 58.000 -0.003 0.000 1.149 176 F CB 1.136 40.133 39.000 -0.006 0.000 1.190 176 F HN -0.208 nan 8.300 nan 0.000 0.533 177 V N 3.753 123.813 119.914 0.244 0.000 2.715 177 V HA 0.179 4.310 4.120 0.017 0.000 0.299 177 V C -0.128 176.061 176.094 0.158 0.000 1.054 177 V CA -0.348 62.049 62.300 0.161 0.000 1.077 177 V CB 1.175 33.068 31.823 0.117 0.000 0.972 177 V HN 0.441 nan 8.190 nan 0.000 0.484 178 V N 5.244 125.232 119.914 0.123 0.000 2.495 178 V HA 0.473 4.603 4.120 0.017 0.000 0.298 178 V C -0.301 175.843 176.094 0.083 0.000 1.031 178 V CA -0.562 61.796 62.300 0.097 0.000 0.871 178 V CB 1.979 33.855 31.823 0.089 0.000 0.988 178 V HN 0.572 nan 8.190 nan 0.000 0.432 179 V N 6.187 126.156 119.914 0.091 0.000 2.378 179 V HA 0.459 4.589 4.120 0.017 0.000 0.288 179 V C -0.298 175.885 176.094 0.148 0.000 1.016 179 V CA -0.458 61.898 62.300 0.094 0.000 0.840 179 V CB 1.605 33.500 31.823 0.120 0.000 0.994 179 V HN 0.635 nan 8.190 nan 0.000 0.431 180 L N 5.627 126.899 121.223 0.083 0.000 2.257 180 L HA 0.530 4.880 4.340 0.017 0.000 0.290 180 L C -0.807 176.098 176.870 0.058 0.000 1.044 180 L CA -0.463 54.433 54.840 0.094 0.000 0.810 180 L CB 0.743 42.834 42.059 0.054 0.000 1.193 180 L HN 0.502 nan 8.230 nan 0.000 0.425 181 Y N 1.512 121.777 120.300 -0.057 0.000 2.376 181 Y HA 0.180 4.739 4.550 0.015 0.000 0.325 181 Y C 0.822 176.635 175.900 -0.146 0.000 1.199 181 Y CA -0.800 57.245 58.100 -0.091 0.000 1.206 181 Y CB 0.958 39.320 38.460 -0.163 0.000 1.229 181 Y HN 0.604 nan 8.280 nan 0.000 0.480 182 N N 0.716 119.435 118.700 0.032 0.000 2.705 182 N HA -0.197 4.553 4.740 0.017 0.000 0.255 182 N C -2.375 173.113 175.510 -0.036 0.000 1.008 182 N CA 0.396 53.432 53.050 -0.024 0.000 0.742 182 N CB -0.480 37.963 38.487 -0.073 0.000 0.906 182 N HN 0.455 nan 8.380 nan 0.000 0.541 183 P HA -0.235 nan 4.420 nan 0.000 0.217 183 P C 0.157 177.428 177.300 -0.049 0.000 1.150 183 P CA 1.570 64.657 63.100 -0.022 0.000 0.832 183 P CB 0.441 32.134 31.700 -0.013 0.000 0.787 184 Q N -0.278 119.486 119.800 -0.060 0.000 2.372 184 Q HA 0.450 4.800 4.340 0.017 0.000 0.273 184 Q C -0.586 175.356 176.000 -0.096 0.000 1.078 184 Q CA -0.660 55.089 55.803 -0.089 0.000 0.806 184 Q CB 2.142 30.841 28.738 -0.065 0.000 1.332 184 Q HN 0.066 nan 8.270 nan 0.000 0.435 185 S N 1.644 117.261 115.700 -0.138 0.000 2.874 185 S HA 0.539 5.019 4.470 0.017 0.000 0.318 185 S C 0.206 174.740 174.600 -0.110 0.000 1.109 185 S CA -0.568 57.559 58.200 -0.122 0.000 0.878 185 S CB 1.191 64.300 63.200 -0.152 0.000 1.307 185 S HN 0.741 nan 8.310 nan 0.000 0.592 186 K N 1.212 121.559 120.400 -0.089 0.000 2.225 186 K HA 0.109 4.439 4.320 0.017 0.000 0.204 186 K C 2.056 178.618 176.600 -0.064 0.000 1.047 186 K CA 0.750 57.000 56.287 -0.062 0.000 0.970 186 K CB -0.993 31.484 32.500 -0.038 0.000 0.939 186 K HN 0.776 nan 8.250 nan 0.000 0.472 187 R N 1.863 122.321 120.500 -0.070 0.000 2.096 187 R HA -0.078 4.272 4.340 0.017 0.000 0.235 187 R C 0.370 176.626 176.300 -0.074 0.000 1.127 187 R CA 1.068 57.138 56.100 -0.050 0.000 0.968 187 R CB -0.557 29.717 30.300 -0.043 0.000 0.861 187 R HN 0.216 nan 8.270 nan 0.000 0.440 188 R N 1.568 121.927 120.500 -0.234 0.000 2.513 188 R HA 0.203 4.553 4.340 0.017 0.000 0.283 188 R C -1.364 174.536 176.300 -0.667 0.000 1.535 188 R CA -0.401 55.354 56.100 -0.576 0.000 1.315 188 R CB 0.853 30.578 30.300 -0.958 0.000 1.163 188 R HN 0.150 nan 8.270 nan 0.000 0.573 189 D N 0.892 121.093 120.400 -0.330 0.000 2.323 189 D HA -0.079 4.571 4.640 0.017 0.000 0.239 189 D C 0.438 176.661 176.300 -0.129 0.000 1.129 189 D CA -0.335 53.551 54.000 -0.189 0.000 0.865 189 D CB 0.036 40.809 40.800 -0.044 0.000 0.913 189 D HN 0.769 nan 8.370 nan 0.000 0.517 190 W N 0.519 121.748 121.300 -0.117 0.000 2.998 190 W HA 0.146 4.813 4.660 0.012 0.000 0.336 190 W C 1.257 177.691 176.519 -0.142 0.000 1.112 190 W CA -0.109 57.165 57.345 -0.118 0.000 1.682 190 W CB -0.554 28.821 29.460 -0.141 0.000 1.065 190 W HN 0.119 nan 8.180 nan 0.000 0.570 191 Q N 1.476 120.823 119.800 -0.755 0.000 2.096 191 Q HA -0.256 4.094 4.340 0.017 0.000 0.204 191 Q C 2.157 178.164 176.000 0.012 0.000 0.982 191 Q CA 1.799 57.264 55.803 -0.563 0.000 0.850 191 Q CB -0.952 27.387 28.738 -0.665 0.000 0.901 191 Q HN 0.248 nan 8.270 nan 0.000 0.422 192 L N 1.201 122.414 121.223 -0.018 0.000 2.017 192 L HA -0.151 4.199 4.340 0.017 0.000 0.208 192 L C 2.742 179.680 176.870 0.114 0.000 1.073 192 L CA 2.136 57.013 54.840 0.061 0.000 0.745 192 L CB -0.610 41.463 42.059 0.024 0.000 0.894 192 L HN 0.246 nan 8.230 nan 0.000 0.432 193 R N -0.707 119.864 120.500 0.117 0.000 2.081 193 R HA -0.193 4.157 4.340 0.017 0.000 0.235 193 R C 2.388 178.800 176.300 0.185 0.000 1.131 193 R CA 1.393 57.574 56.100 0.136 0.000 0.960 193 R CB -0.243 30.137 30.300 0.133 0.000 0.856 193 R HN 0.189 nan 8.270 nan 0.000 0.436 194 K N 0.339 120.907 120.400 0.279 0.000 2.057 194 K HA -0.063 4.267 4.320 0.017 0.000 0.207 194 K C 1.997 178.793 176.600 0.327 0.000 1.049 194 K CA 1.858 58.362 56.287 0.361 0.000 0.931 194 K CB -0.266 32.599 32.500 0.609 0.000 0.714 194 K HN 0.151 nan 8.250 nan 0.000 0.440 195 S N 0.753 116.653 115.700 0.332 0.000 2.370 195 S HA -0.166 4.314 4.470 0.017 0.000 0.226 195 S C 2.053 176.734 174.600 0.135 0.000 1.033 195 S CA 1.369 59.698 58.200 0.214 0.000 1.011 195 S CB -0.280 63.031 63.200 0.185 0.000 0.852 195 S HN 0.499 nan 8.310 nan 0.000 0.457 196 A N 1.588 124.488 122.820 0.132 0.000 1.902 196 A HA -0.138 4.192 4.320 0.017 0.000 0.217 196 A C 2.010 179.650 177.584 0.094 0.000 1.181 196 A CA 1.394 53.493 52.037 0.103 0.000 0.623 196 A CB -0.506 18.550 19.000 0.094 0.000 0.818 196 A HN 0.572 nan 8.150 nan 0.000 0.443 197 E N -0.265 119.998 120.200 0.104 0.000 2.106 197 E HA -0.129 4.231 4.350 0.017 0.000 0.192 197 E C 1.870 178.511 176.600 0.069 0.000 0.984 197 E CA 1.080 57.530 56.400 0.083 0.000 0.806 197 E CB -0.293 29.465 29.700 0.096 0.000 0.750 197 E HN 0.698 nan 8.360 nan 0.000 0.458 198 I N 1.097 121.710 120.570 0.072 0.000 2.142 198 I HA -0.281 3.899 4.170 0.017 0.000 0.240 198 I C 2.342 178.513 176.117 0.090 0.000 1.078 198 I CA 1.131 62.435 61.300 0.007 0.000 1.343 198 I CB -0.207 37.700 38.000 -0.155 0.000 1.046 198 I HN 0.112 nan 8.210 nan 0.000 0.405 199 L N 0.155 121.451 121.223 0.123 0.000 2.275 199 L HA -0.174 4.176 4.340 0.017 0.000 0.215 199 L C 2.380 179.349 176.870 0.166 0.000 1.119 199 L CA 0.835 55.805 54.840 0.217 0.000 0.790 199 L CB -0.379 41.766 42.059 0.142 0.000 0.919 199 L HN 0.304 nan 8.230 nan 0.000 0.443 200 L N -0.377 120.891 121.223 0.076 0.000 2.362 200 L HA -0.162 4.188 4.340 0.017 0.000 0.219 200 L C 2.086 178.932 176.870 -0.041 0.000 1.134 200 L CA 0.900 55.759 54.840 0.031 0.000 0.807 200 L CB -0.264 41.811 42.059 0.027 0.000 0.927 200 L HN 0.323 nan 8.230 nan 0.000 0.447 201 E N -1.306 118.802 120.200 -0.153 0.000 2.481 201 E HA -0.111 4.249 4.350 0.017 0.000 0.195 201 E C 1.030 177.301 176.600 -0.548 0.000 1.047 201 E CA 0.627 56.802 56.400 -0.375 0.000 0.867 201 E CB 0.268 29.654 29.700 -0.524 0.000 0.858 201 E HN 0.549 nan 8.360 nan 0.000 0.513 202 Y N 0.098 120.425 120.300 0.045 0.000 2.535 202 Y HA 0.203 4.775 4.550 0.037 0.000 0.264 202 Y C 0.806 176.719 175.900 0.022 0.000 1.087 202 Y CA -0.262 57.861 58.100 0.038 0.000 1.285 202 Y CB 0.668 39.157 38.460 0.047 0.000 1.200 202 Y HN -0.130 nan 8.280 nan 0.000 0.514 203 R N -0.399 120.182 120.500 0.135 0.000 2.740 203 R HA 0.541 4.891 4.340 0.017 0.000 0.273 203 R C -3.398 172.928 176.300 0.042 0.000 0.998 203 R CA -2.123 54.025 56.100 0.080 0.000 0.900 203 R CB 0.981 31.331 30.300 0.083 0.000 1.223 203 R HN -0.275 nan 8.270 nan 0.000 0.466 204 P HA -0.016 nan 4.420 nan 0.000 0.267 204 P C -0.096 177.213 177.300 0.016 0.000 1.201 204 P CA -0.099 63.009 63.100 0.013 0.000 0.775 204 P CB 0.606 32.309 31.700 0.005 0.000 0.854 205 K N 1.186 121.595 120.400 0.015 0.000 2.097 205 K HA -0.178 4.152 4.320 0.017 0.000 0.206 205 K C 1.096 177.709 176.600 0.022 0.000 1.049 205 K CA 1.578 57.877 56.287 0.021 0.000 0.933 205 K CB -0.181 32.330 32.500 0.019 0.000 0.717 205 K HN 0.460 nan 8.250 nan 0.000 0.442 206 E N 0.520 120.730 120.200 0.017 0.000 2.512 206 E HA -0.000 4.360 4.350 0.017 0.000 0.195 206 E C -0.318 176.276 176.600 -0.010 0.000 1.083 206 E CA 0.290 56.703 56.400 0.020 0.000 0.873 206 E CB -0.038 29.675 29.700 0.022 0.000 0.897 206 E HN 0.066 nan 8.360 nan 0.000 0.514 207 T N 3.388 117.927 114.554 -0.025 0.000 2.867 207 T HA 0.076 4.436 4.350 0.017 0.000 0.297 207 T C -2.337 172.269 174.700 -0.157 0.000 0.989 207 T CA -1.113 60.940 62.100 -0.078 0.000 1.159 207 T CB 0.475 69.328 68.868 -0.024 0.000 0.928 207 T HN -0.054 nan 8.240 nan 0.000 0.538 208 P HA 0.322 nan 4.420 nan 0.000 0.265 208 P C -0.970 176.049 177.300 -0.469 0.000 1.187 208 P CA 0.036 62.620 63.100 -0.859 0.000 0.766 208 P CB 0.485 31.038 31.700 -1.912 0.000 0.820 209 A N 1.862 124.591 122.820 -0.151 0.000 2.594 209 A HA 0.894 5.224 4.320 0.017 0.000 0.291 209 A C -1.583 176.185 177.584 0.307 0.000 1.105 209 A CA -0.300 51.837 52.037 0.165 0.000 0.694 209 A CB 1.678 20.759 19.000 0.135 0.000 1.291 209 A HN 0.534 nan 8.150 nan 0.000 0.410 210 A N -0.133 122.889 122.820 0.337 0.000 2.604 210 A HA 0.697 5.027 4.320 0.017 0.000 0.295 210 A C -2.090 175.591 177.584 0.161 0.000 1.067 210 A CA -0.392 51.810 52.037 0.276 0.000 0.683 210 A CB 0.918 20.161 19.000 0.404 0.000 1.281 210 A HN 1.138 nan 8.150 nan 0.000 0.407 211 L N 1.313 122.599 121.223 0.104 0.000 2.343 211 L HA 0.610 4.960 4.340 0.017 0.000 0.278 211 L C -0.698 176.192 176.870 0.034 0.000 0.996 211 L CA -0.490 54.383 54.840 0.055 0.000 0.831 211 L CB 1.879 43.962 42.059 0.039 0.000 1.232 211 L HN 0.428 nan 8.230 nan 0.000 0.413 212 V N 3.378 123.300 119.914 0.013 0.000 2.357 212 V HA 0.432 4.562 4.120 0.017 0.000 0.284 212 V C 0.003 176.087 176.094 -0.017 0.000 1.018 212 V CA -0.779 61.518 62.300 -0.005 0.000 0.841 212 V CB 1.640 33.455 31.823 -0.013 0.000 0.991 212 V HN 0.664 nan 8.190 nan 0.000 0.437 213 K N 2.911 123.300 120.400 -0.018 0.000 2.159 213 K HA 0.420 4.750 4.320 0.017 0.000 0.266 213 K C 0.301 176.891 176.600 -0.016 0.000 0.975 213 K CA -0.200 56.078 56.287 -0.015 0.000 0.865 213 K CB 1.213 33.705 32.500 -0.013 0.000 1.087 213 K HN 0.676 nan 8.250 nan 0.000 0.446 214 S N 0.751 116.450 115.700 -0.002 0.000 3.447 214 S HA -0.225 4.255 4.470 0.017 0.000 0.371 214 S C -0.070 174.534 174.600 0.007 0.000 0.951 214 S CA 0.638 58.845 58.200 0.010 0.000 1.269 214 S CB -1.636 61.564 63.200 0.000 0.000 0.919 214 S HN 0.816 nan 8.310 nan 0.000 0.516 215 A N 0.792 123.621 122.820 0.015 0.000 2.546 215 A HA 0.433 4.763 4.320 0.017 0.000 0.243 215 A C 0.786 178.428 177.584 0.096 0.000 1.063 215 A CA 0.593 52.618 52.037 -0.021 0.000 0.757 215 A CB -0.481 18.550 19.000 0.052 0.000 0.991 215 A HN 1.128 nan 8.150 nan 0.000 0.503 216 Y N -0.539 119.770 120.300 0.014 0.000 4.753 216 Y HA -0.264 4.296 4.550 0.016 0.000 0.232 216 Y C 1.015 176.924 175.900 0.016 0.000 1.029 216 Y CA 1.786 59.895 58.100 0.017 0.000 1.996 216 Y CB -1.810 36.663 38.460 0.022 0.000 1.602 216 Y HN 0.822 nan 8.280 nan 0.000 0.621 217 R N -0.185 120.369 120.500 0.090 0.000 3.006 217 R HA 0.525 4.875 4.340 0.017 0.000 0.235 217 R C -0.005 176.307 176.300 0.021 0.000 1.362 217 R CA -1.346 54.791 56.100 0.060 0.000 1.067 217 R CB 1.124 31.452 30.300 0.046 0.000 1.396 217 R HN -0.049 nan 8.270 nan 0.000 0.504 218 K N 1.379 121.786 120.400 0.012 0.000 2.295 218 K HA 0.047 4.377 4.320 0.017 0.000 0.270 218 K C -0.185 176.410 176.600 -0.008 0.000 1.011 218 K CA 0.378 56.665 56.287 -0.000 0.000 0.953 218 K CB 0.413 32.912 32.500 -0.002 0.000 0.956 218 K HN 0.486 nan 8.250 nan 0.000 0.477 219 R N 0.829 121.321 120.500 -0.013 0.000 3.878 219 R HA -0.222 4.128 4.340 0.017 0.000 0.330 219 R C -0.141 176.145 176.300 -0.023 0.000 1.186 219 R CA 0.729 56.819 56.100 -0.017 0.000 0.885 219 R CB -1.781 28.511 30.300 -0.014 0.000 1.377 219 R HN 0.777 nan 8.270 nan 0.000 0.523 220 Q N 1.721 121.503 119.800 -0.031 0.000 2.315 220 Q HA 0.052 4.402 4.340 0.017 0.000 0.289 220 Q C -0.364 175.607 176.000 -0.048 0.000 1.044 220 Q CA 0.813 56.587 55.803 -0.049 0.000 0.920 220 Q CB 0.690 29.377 28.738 -0.086 0.000 1.214 220 Q HN 0.303 nan 8.270 nan 0.000 0.392 221 E N 2.927 123.100 120.200 -0.044 0.000 2.290 221 E HA 0.395 4.755 4.350 0.017 0.000 0.274 221 E C -1.914 174.667 176.600 -0.032 0.000 0.889 221 E CA -0.736 55.642 56.400 -0.036 0.000 0.760 221 E CB 2.019 31.705 29.700 -0.024 0.000 1.206 221 E HN 0.483 nan 8.360 nan 0.000 0.419 222 V N 2.685 122.582 119.914 -0.029 0.000 2.409 222 V HA 0.697 4.827 4.120 0.017 0.000 0.291 222 V C -0.448 175.645 176.094 -0.003 0.000 1.020 222 V CA -0.489 61.804 62.300 -0.011 0.000 0.848 222 V CB 1.244 33.059 31.823 -0.014 0.000 0.990 222 V HN 0.717 nan 8.190 nan 0.000 0.430 223 A N 6.609 129.438 122.820 0.016 0.000 2.311 223 A HA 0.825 5.155 4.320 0.017 0.000 0.306 223 A C -0.775 176.831 177.584 0.037 0.000 1.189 223 A CA -0.492 51.550 52.037 0.010 0.000 0.791 223 A CB 0.673 19.678 19.000 0.008 0.000 1.172 223 A HN 0.790 nan 8.150 nan 0.000 0.481 224 L N 1.984 123.202 121.223 -0.008 0.000 2.334 224 L HA 0.718 5.068 4.340 0.017 0.000 0.277 224 L C 0.787 177.637 176.870 -0.034 0.000 1.075 224 L CA -0.161 54.672 54.840 -0.012 0.000 0.804 224 L CB 1.669 43.574 42.059 -0.256 0.000 1.174 224 L HN 0.852 nan 8.230 nan 0.000 0.438 225 T N 0.058 114.663 114.554 0.085 0.000 2.627 225 T HA 0.525 4.885 4.350 0.017 0.000 0.294 225 T C -0.881 173.921 174.700 0.171 0.000 1.230 225 T CA 0.090 62.233 62.100 0.071 0.000 1.084 225 T CB 1.665 70.569 68.868 0.061 0.000 1.693 225 T HN 0.776 nan 8.240 nan 0.000 0.465 226 T N 0.159 114.780 114.554 0.112 0.000 2.907 226 T HA 0.572 4.932 4.350 0.017 0.000 0.290 226 T C 0.952 175.694 174.700 0.071 0.000 1.066 226 T CA -0.534 61.626 62.100 0.100 0.000 1.012 226 T CB 1.206 70.122 68.868 0.081 0.000 1.184 226 T HN 0.440 nan 8.240 nan 0.000 0.522 227 L N 0.723 121.977 121.223 0.053 0.000 2.042 227 L HA 0.033 4.383 4.340 0.017 0.000 0.210 227 L C 2.486 179.390 176.870 0.056 0.000 1.076 227 L CA 2.203 57.079 54.840 0.059 0.000 0.749 227 L CB -1.166 40.924 42.059 0.053 0.000 0.893 227 L HN 0.942 nan 8.230 nan 0.000 0.432 228 E N -0.322 119.906 120.200 0.047 0.000 2.077 228 E HA -0.121 4.239 4.350 0.017 0.000 0.193 228 E C 2.149 178.775 176.600 0.043 0.000 0.989 228 E CA 1.463 57.887 56.400 0.041 0.000 0.800 228 E CB -0.899 28.821 29.700 0.032 0.000 0.746 228 E HN 0.491 nan 8.360 nan 0.000 0.452 229 G N 0.184 109.011 108.800 0.044 0.000 2.448 229 G HA2 -0.219 3.751 3.960 0.017 0.000 0.219 229 G HA3 -0.219 3.751 3.960 0.017 0.000 0.219 229 G C 1.366 176.293 174.900 0.045 0.000 1.127 229 G CA 0.727 45.851 45.100 0.040 0.000 0.766 229 G HN 0.294 nan 8.290 nan 0.000 0.552 230 L N 0.409 121.666 121.223 0.056 0.000 2.265 230 L HA 0.081 4.431 4.340 0.017 0.000 0.215 230 L C 2.827 179.732 176.870 0.059 0.000 1.117 230 L CA 1.039 55.916 54.840 0.061 0.000 0.782 230 L CB -0.421 41.682 42.059 0.073 0.000 0.914 230 L HN 0.193 nan 8.230 nan 0.000 0.441 231 R N -0.531 120.004 120.500 0.058 0.000 2.152 231 R HA -0.114 4.236 4.340 0.017 0.000 0.232 231 R C 1.081 177.412 176.300 0.052 0.000 1.117 231 R CA 1.257 57.393 56.100 0.060 0.000 0.981 231 R CB -0.101 30.232 30.300 0.054 0.000 0.870 231 R HN 0.487 nan 8.270 nan 0.000 0.451 232 E N -0.271 119.954 120.200 0.041 0.000 2.548 232 E HA 0.212 4.572 4.350 0.017 0.000 0.206 232 E C -0.523 176.094 176.600 0.028 0.000 1.005 232 E CA -0.396 56.024 56.400 0.033 0.000 0.951 232 E CB 1.199 30.915 29.700 0.026 0.000 1.035 232 E HN 0.195 nan 8.360 nan 0.000 0.470 233 A N 1.594 124.433 122.820 0.032 0.000 2.322 233 A HA 0.264 4.594 4.320 0.017 0.000 0.269 233 A C 0.074 177.669 177.584 0.019 0.000 1.094 233 A CA -0.269 51.783 52.037 0.026 0.000 0.807 233 A CB 0.547 19.566 19.000 0.033 0.000 1.047 233 A HN -0.038 nan 8.150 nan 0.000 0.487 234 E N 0.156 120.363 120.200 0.012 0.000 2.176 234 E HA 0.583 4.943 4.350 0.017 0.000 0.267 234 E C -0.602 175.998 176.600 0.000 0.000 0.893 234 E CA -0.328 56.075 56.400 0.004 0.000 0.761 234 E CB 1.944 31.645 29.700 0.001 0.000 1.133 234 E HN 0.738 nan 8.360 nan 0.000 0.409 235 A N 2.040 124.856 122.820 -0.007 0.000 2.355 235 A HA 0.822 5.152 4.320 0.017 0.000 0.324 235 A C 0.279 177.854 177.584 -0.016 0.000 1.117 235 A CA -0.268 51.763 52.037 -0.009 0.000 0.785 235 A CB 1.581 20.575 19.000 -0.010 0.000 1.254 235 A HN 0.549 nan 8.150 nan 0.000 0.453 236 G N -0.346 108.446 108.800 -0.013 0.000 2.568 236 G HA2 0.457 4.427 3.960 0.017 0.000 0.293 236 G HA3 0.457 4.427 3.960 0.017 0.000 0.293 236 G C 0.841 175.733 174.900 -0.013 0.000 1.347 236 G CA -0.050 45.043 45.100 -0.013 0.000 1.039 236 G HN 1.063 nan 8.290 nan 0.000 0.523 237 M N -1.314 118.281 119.600 -0.008 0.000 2.492 237 M HA 0.349 4.839 4.480 0.017 0.000 0.262 237 M C 0.819 177.126 176.300 0.012 0.000 1.090 237 M CA 1.404 56.702 55.300 -0.003 0.000 1.110 237 M CB -0.024 32.577 32.600 0.001 0.000 1.407 237 M HN 0.133 nan 8.290 nan 0.000 0.470 238 L N 1.660 122.890 121.223 0.011 0.000 3.094 238 L HA 0.361 4.711 4.340 0.017 0.000 0.254 238 L C -0.640 176.232 176.870 0.003 0.000 1.298 238 L CA -0.356 54.496 54.840 0.020 0.000 1.050 238 L CB 0.274 42.345 42.059 0.020 0.000 1.420 238 L HN 0.188 nan 8.230 nan 0.000 0.548 239 T N -0.800 113.747 114.554 -0.011 0.000 2.856 239 T HA 0.439 4.799 4.350 0.017 0.000 0.283 239 T C -0.035 174.633 174.700 -0.054 0.000 1.008 239 T CA -0.242 61.843 62.100 -0.024 0.000 0.997 239 T CB 2.225 71.084 68.868 -0.016 0.000 0.992 239 T HN -0.089 nan 8.240 nan 0.000 0.454 240 T N 2.404 116.913 114.554 -0.074 0.000 2.824 240 T HA 0.566 4.926 4.350 0.017 0.000 0.282 240 T C -0.392 174.269 174.700 -0.064 0.000 0.993 240 T CA -0.497 61.523 62.100 -0.133 0.000 0.967 240 T CB 1.240 69.973 68.868 -0.224 0.000 0.960 240 T HN 0.321 nan 8.240 nan 0.000 0.441 241 V N 3.748 123.637 119.914 -0.041 0.000 2.483 241 V HA 0.596 4.726 4.120 0.017 0.000 0.295 241 V C -0.291 175.823 176.094 0.033 0.000 1.035 241 V CA -0.667 61.645 62.300 0.019 0.000 0.896 241 V CB 1.832 33.679 31.823 0.040 0.000 0.986 241 V HN 0.689 nan 8.190 nan 0.000 0.447 242 V N 5.965 125.929 119.914 0.083 0.000 2.487 242 V HA 0.556 4.686 4.120 0.017 0.000 0.298 242 V C -0.599 175.633 176.094 0.230 0.000 1.028 242 V CA -0.445 61.909 62.300 0.089 0.000 0.860 242 V CB 1.735 33.538 31.823 -0.032 0.000 0.991 242 V HN 0.695 nan 8.190 nan 0.000 0.427 243 I N 3.651 124.339 120.570 0.198 0.000 2.389 243 I HA 0.625 4.805 4.170 0.017 0.000 0.288 243 I C 0.963 177.247 176.117 0.277 0.000 0.999 243 I CA 0.098 61.540 61.300 0.236 0.000 1.129 243 I CB 1.774 39.862 38.000 0.148 0.000 1.288 243 I HN 0.703 nan 8.210 nan 0.000 0.444 244 G N 3.920 112.955 108.800 0.392 0.000 2.634 244 G HA2 0.251 4.221 3.960 0.017 0.000 0.255 244 G HA3 0.251 4.221 3.960 0.017 0.000 0.255 244 G C -0.060 174.927 174.900 0.144 0.000 1.205 244 G CA -0.459 44.842 45.100 0.335 0.000 0.884 244 G HN 0.719 nan 8.290 nan 0.000 0.549 245 N N -1.285 117.476 118.700 0.102 0.000 2.495 245 N HA 0.171 4.921 4.740 0.017 0.000 0.294 245 N C 1.039 176.553 175.510 0.008 0.000 1.276 245 N CA -0.803 52.271 53.050 0.040 0.000 0.973 245 N CB 0.574 39.055 38.487 -0.011 0.000 1.143 245 N HN 0.422 nan 8.380 nan 0.000 0.589 246 R N -1.464 119.027 120.500 -0.015 0.000 2.341 246 R HA -0.036 4.314 4.340 0.017 0.000 0.213 246 R C 0.593 176.872 176.300 -0.035 0.000 1.082 246 R CA 1.047 57.136 56.100 -0.020 0.000 1.017 246 R CB -0.139 30.150 30.300 -0.018 0.000 0.860 246 R HN 0.560 nan 8.270 nan 0.000 0.473 247 Q N -0.880 118.894 119.800 -0.043 0.000 2.350 247 Q HA 0.189 4.539 4.340 0.017 0.000 0.225 247 Q C 0.106 176.090 176.000 -0.026 0.000 0.878 247 Q CA 0.103 55.881 55.803 -0.041 0.000 0.935 247 Q CB 0.941 29.642 28.738 -0.061 0.000 1.099 247 Q HN 0.005 nan 8.270 nan 0.000 0.527 248 S N 1.882 117.575 115.700 -0.011 0.000 2.563 248 S HA 0.281 4.761 4.470 0.017 0.000 0.284 248 S C 0.133 174.649 174.600 -0.140 0.000 1.331 248 S CA -0.036 58.160 58.200 -0.006 0.000 1.047 248 S CB 0.264 63.517 63.200 0.088 0.000 0.859 248 S HN 0.344 nan 8.310 nan 0.000 0.514 249 R N 0.267 120.662 120.500 -0.176 0.000 2.734 249 R HA 0.576 4.926 4.340 0.017 0.000 0.271 249 R C -1.871 174.275 176.300 -0.255 0.000 1.021 249 R CA -0.895 55.068 56.100 -0.229 0.000 0.893 249 R CB 0.506 30.775 30.300 -0.051 0.000 1.244 249 R HN 0.349 nan 8.270 nan 0.000 0.464 250 F N 1.272 121.202 119.950 -0.034 0.000 2.394 250 F HA 0.391 4.929 4.527 0.019 0.000 0.340 250 F C -0.420 175.449 175.800 0.115 0.000 1.105 250 F CA -0.333 57.665 58.000 -0.002 0.000 1.124 250 F CB 1.290 40.253 39.000 -0.062 0.000 1.145 250 F HN 0.451 nan 8.300 nan 0.000 0.505 251 Y N 3.210 123.648 120.300 0.230 0.000 2.333 251 Y HA 0.328 4.888 4.550 0.016 0.000 0.324 251 Y C -0.137 175.830 175.900 0.113 0.000 1.033 251 Y CA -1.586 56.594 58.100 0.134 0.000 1.224 251 Y CB 0.584 39.105 38.460 0.102 0.000 1.120 251 Y HN 0.679 nan 8.280 nan 0.000 0.457 252 E N 4.712 124.683 120.200 -0.382 0.000 2.199 252 E HA -0.254 4.106 4.350 0.017 0.000 0.208 252 E C 1.202 177.625 176.600 -0.296 0.000 1.310 252 E CA 1.649 57.787 56.400 -0.438 0.000 0.709 252 E CB -1.368 27.883 29.700 -0.749 0.000 1.127 252 E HN 1.358 nan 8.360 nan 0.000 0.354 253 G N -0.930 107.776 108.800 -0.156 0.000 2.241 253 G HA2 -0.350 3.620 3.960 0.017 0.000 0.244 253 G HA3 -0.350 3.620 3.960 0.017 0.000 0.244 253 G C 0.472 175.380 174.900 0.013 0.000 0.998 253 G CA 1.034 46.070 45.100 -0.107 0.000 0.621 253 G HN 0.930 nan 8.290 nan 0.000 0.519 254 T N -1.598 112.999 114.554 0.071 0.000 2.928 254 T HA 0.641 5.001 4.350 0.017 0.000 0.284 254 T C -0.290 174.674 174.700 0.439 0.000 1.008 254 T CA -0.735 61.499 62.100 0.224 0.000 1.057 254 T CB 2.046 71.031 68.868 0.194 0.000 1.018 254 T HN 0.867 nan 8.240 nan 0.000 0.493 255 F N 3.473 123.572 119.950 0.248 0.000 2.368 255 F HA 0.508 5.043 4.527 0.014 0.000 0.362 255 F C -0.664 175.185 175.800 0.081 0.000 1.137 255 F CA -2.177 55.918 58.000 0.159 0.000 1.161 255 F CB 0.004 39.090 39.000 0.143 0.000 1.265 255 F HN 0.599 nan 8.300 nan 0.000 0.530 256 L N 6.450 127.921 121.223 0.412 0.000 2.280 256 L HA 0.455 4.805 4.340 0.017 0.000 0.287 256 L C -0.560 176.445 176.870 0.225 0.000 1.023 256 L CA -0.109 54.899 54.840 0.279 0.000 0.819 256 L CB 0.997 43.191 42.059 0.224 0.000 1.212 256 L HN 0.475 nan 8.230 nan 0.000 0.420 257 T N 6.573 121.243 114.554 0.194 0.000 2.743 257 T HA 0.384 4.744 4.350 0.017 0.000 0.292 257 T C -2.456 172.310 174.700 0.111 0.000 0.972 257 T CA -1.048 61.141 62.100 0.149 0.000 0.967 257 T CB 1.193 70.141 68.868 0.134 0.000 0.926 257 T HN 0.470 nan 8.240 nan 0.000 0.459 258 P HA 0.057 nan 4.420 nan 0.000 0.267 258 P C 0.648 178.032 177.300 0.140 0.000 1.200 258 P CA -0.312 62.835 63.100 0.079 0.000 0.772 258 P CB 1.014 32.741 31.700 0.044 0.000 0.855 259 R N 1.734 122.296 120.500 0.104 0.000 2.148 259 R HA 0.138 4.489 4.340 0.017 0.000 0.223 259 R C 1.077 177.473 176.300 0.159 0.000 1.088 259 R CA 0.756 56.916 56.100 0.100 0.000 0.985 259 R CB -0.552 29.765 30.300 0.029 0.000 0.880 259 R HN 0.510 nan 8.270 nan 0.000 0.451 260 G N 0.000 108.884 108.800 0.140 0.000 5.446 260 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 260 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 260 G CA 0.000 45.181 45.100 0.135 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925