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 2be7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANPLFRKHIV SINDISRNEL ELIVKTAAKL KEQPQPELLK NKVIASCFFE DATA SEQUENCE ASTRTRLSFE TAIQRLGGSV IGFDNAGNTS LAKKGETLAD SISVISSYAD DATA SEQUENCE AFVMRHPQEG AARLASEFSN VPVINGGDGS NQHPTQTLLD LFSIYETQGR DATA SEQUENCE LDNLNIAFVG DLKYGRTVHS LAQALAKFDG CKFHFIAPDA LAMPEYICDE DATA SEQUENCE LDEQNISYAT YASIEEVVPE IDVLYMTRVQ KERFDETEYQ HMKAGFILSA DATA SEQUENCE SSLVHAKPNL KVLHPLPRVD EIATDVDKTP YAYYFQQAEN GVYAREALLA DATA SEQUENCE LVLNETIGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 3 N N 3.316 122.006 118.700 -0.016 0.000 2.416 3 N HA 0.334 5.073 4.740 -0.002 0.000 0.246 3 N C -1.112 174.455 175.510 0.095 0.000 1.260 3 N CA -0.370 52.702 53.050 0.037 0.000 0.897 3 N CB 0.642 39.150 38.487 0.035 0.000 1.110 3 N HN 0.270 nan 8.380 nan 0.000 0.439 4 P HA -0.090 nan 4.420 nan 0.000 0.226 4 P C 0.679 178.026 177.300 0.078 0.000 1.153 4 P CA 1.049 64.190 63.100 0.069 0.000 0.777 4 P CB 0.166 31.892 31.700 0.043 0.000 0.794 5 L N -1.907 119.370 121.223 0.091 0.000 2.592 5 L HA 0.213 4.552 4.340 -0.002 0.000 0.227 5 L C 1.226 178.156 176.870 0.101 0.000 1.127 5 L CA -0.462 54.425 54.840 0.077 0.000 0.884 5 L CB -0.570 41.532 42.059 0.071 0.000 1.065 5 L HN -0.130 nan 8.230 nan 0.000 0.457 6 F N 2.249 122.194 119.950 -0.008 0.000 2.590 6 F HA -0.010 4.516 4.527 -0.002 0.000 0.389 6 F C 1.089 176.870 175.800 -0.032 0.000 1.049 6 F CA 0.079 58.071 58.000 -0.013 0.000 1.199 6 F CB 0.104 39.098 39.000 -0.009 0.000 1.058 6 F HN 0.103 nan 8.300 nan 0.000 0.556 7 R N 2.099 122.215 120.500 -0.640 0.000 3.922 7 R HA -0.221 4.118 4.340 -0.002 0.000 0.447 7 R C -0.085 175.971 176.300 -0.406 0.000 1.035 7 R CA 0.957 56.670 56.100 -0.644 0.000 1.289 7 R CB -1.621 28.176 30.300 -0.838 0.000 1.906 7 R HN 0.674 nan 8.270 nan 0.000 0.540 8 K N 0.613 120.862 120.400 -0.253 0.000 2.168 8 K HA 0.232 4.551 4.320 -0.002 0.000 0.258 8 K C 0.083 176.566 176.600 -0.196 0.000 1.010 8 K CA -0.224 55.941 56.287 -0.203 0.000 0.929 8 K CB 0.384 32.848 32.500 -0.060 0.000 0.998 8 K HN 0.158 nan 8.250 nan 0.000 0.479 9 H N 1.052 120.115 119.070 -0.011 0.000 2.525 9 H HA 0.182 4.737 4.556 -0.002 0.000 0.339 9 H C -0.362 174.983 175.328 0.029 0.000 1.109 9 H CA -0.576 55.477 56.048 0.009 0.000 1.352 9 H CB 0.771 30.534 29.762 0.003 0.000 1.461 9 H HN 0.164 nan 8.280 nan 0.000 0.533 10 I N 4.726 125.403 120.570 0.178 0.000 2.371 10 I HA 0.040 4.209 4.170 -0.002 0.000 0.282 10 I C 0.338 176.529 176.117 0.123 0.000 1.031 10 I CA -0.028 61.353 61.300 0.135 0.000 1.180 10 I CB 0.649 38.730 38.000 0.136 0.000 1.336 10 I HN 0.548 nan 8.210 nan 0.000 0.467 11 V N 3.515 123.490 119.914 0.102 0.000 3.137 11 V HA 0.229 4.348 4.120 -0.002 0.000 0.236 11 V C 0.661 176.800 176.094 0.075 0.000 1.260 11 V CA 0.395 62.738 62.300 0.072 0.000 1.244 11 V CB 0.996 32.843 31.823 0.041 0.000 1.016 11 V HN 0.703 nan 8.190 nan 0.000 0.477 12 S N -0.569 115.178 115.700 0.078 0.000 2.614 12 S HA 0.418 4.887 4.470 -0.002 0.000 0.275 12 S C 0.513 175.162 174.600 0.083 0.000 1.161 12 S CA -0.560 57.687 58.200 0.078 0.000 0.969 12 S CB 1.305 64.541 63.200 0.060 0.000 1.059 12 S HN 0.063 nan 8.310 nan 0.000 0.482 13 I N 4.159 124.785 120.570 0.093 0.000 2.229 13 I HA -0.202 3.967 4.170 -0.002 0.000 0.250 13 I C 2.535 178.700 176.117 0.079 0.000 1.096 13 I CA 1.483 62.838 61.300 0.092 0.000 1.358 13 I CB -1.186 36.873 38.000 0.098 0.000 1.047 13 I HN 0.821 nan 8.210 nan 0.000 0.422 14 N N 1.026 119.770 118.700 0.073 0.000 2.348 14 N HA -0.187 4.552 4.740 -0.002 0.000 0.185 14 N C 0.752 176.291 175.510 0.049 0.000 1.019 14 N CA 1.177 54.264 53.050 0.061 0.000 0.880 14 N CB 0.024 38.546 38.487 0.059 0.000 0.965 14 N HN 0.392 nan 8.380 nan 0.000 0.437 15 D N 0.148 120.579 120.400 0.052 0.000 2.328 15 D HA 0.171 4.810 4.640 -0.002 0.000 0.221 15 D C 0.112 176.439 176.300 0.044 0.000 1.072 15 D CA 0.134 54.160 54.000 0.044 0.000 0.850 15 D CB 0.720 41.549 40.800 0.048 0.000 0.922 15 D HN 0.359 nan 8.370 nan 0.000 0.516 16 I N 1.202 121.802 120.570 0.049 0.000 2.378 16 I HA 0.081 4.250 4.170 -0.002 0.000 0.291 16 I C 0.617 176.751 176.117 0.029 0.000 0.992 16 I CA -0.683 60.646 61.300 0.048 0.000 1.154 16 I CB 1.763 39.803 38.000 0.068 0.000 1.315 16 I HN -0.203 nan 8.210 nan 0.000 0.448 17 S N 5.957 121.663 115.700 0.009 0.000 2.617 17 S HA 0.312 4.781 4.470 -0.002 0.000 0.269 17 S C 1.242 175.801 174.600 -0.068 0.000 1.292 17 S CA -0.616 57.567 58.200 -0.029 0.000 1.010 17 S CB 1.708 64.891 63.200 -0.029 0.000 0.944 17 S HN 0.723 nan 8.310 nan 0.000 0.536 18 R N 1.501 121.895 120.500 -0.176 0.000 2.115 18 R HA -0.208 4.131 4.340 -0.002 0.000 0.239 18 R C 1.433 177.620 176.300 -0.187 0.000 1.133 18 R CA 2.424 58.292 56.100 -0.387 0.000 0.935 18 R CB -1.365 28.604 30.300 -0.552 0.000 0.853 18 R HN 0.800 nan 8.270 nan 0.000 0.433 19 N N 0.782 119.418 118.700 -0.107 0.000 2.132 19 N HA -0.181 4.558 4.740 -0.002 0.000 0.191 19 N C 1.655 177.168 175.510 0.005 0.000 1.015 19 N CA 1.817 54.850 53.050 -0.029 0.000 0.864 19 N CB -0.223 38.252 38.487 -0.020 0.000 1.006 19 N HN 0.478 nan 8.380 nan 0.000 0.430 20 E N -0.124 120.079 120.200 0.006 0.000 2.076 20 E HA 0.031 4.380 4.350 -0.002 0.000 0.190 20 E C 1.970 178.601 176.600 0.052 0.000 0.979 20 E CA 0.337 56.754 56.400 0.029 0.000 0.807 20 E CB -0.031 29.687 29.700 0.030 0.000 0.761 20 E HN 0.269 nan 8.360 nan 0.000 0.454 21 L N 0.935 122.206 121.223 0.081 0.000 2.012 21 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 21 L C 2.562 179.516 176.870 0.141 0.000 1.073 21 L CA 1.340 56.269 54.840 0.148 0.000 0.748 21 L CB -0.380 41.840 42.059 0.270 0.000 0.891 21 L HN 0.150 nan 8.230 nan 0.000 0.431 22 E N 0.297 120.599 120.200 0.169 0.000 2.070 22 E HA -0.289 4.060 4.350 -0.002 0.000 0.197 22 E C 2.135 178.721 176.600 -0.024 0.000 1.004 22 E CA 1.437 57.893 56.400 0.093 0.000 0.805 22 E CB -0.097 29.683 29.700 0.134 0.000 0.744 22 E HN 0.273 nan 8.360 nan 0.000 0.451 23 L N 0.624 121.849 121.223 0.002 0.000 2.046 23 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 23 L C 1.988 178.836 176.870 -0.037 0.000 1.077 23 L CA 1.566 56.398 54.840 -0.014 0.000 0.747 23 L CB -0.317 41.746 42.059 0.008 0.000 0.896 23 L HN 0.227 nan 8.230 nan 0.000 0.432 24 I N -0.874 119.684 120.570 -0.020 0.000 2.142 24 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 24 I C 2.473 178.528 176.117 -0.103 0.000 1.078 24 I CA 1.630 62.910 61.300 -0.034 0.000 1.343 24 I CB -0.527 37.480 38.000 0.011 0.000 1.046 24 I HN 0.330 nan 8.210 nan 0.000 0.405 25 V N -1.165 118.682 119.914 -0.112 0.000 2.407 25 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 25 V C 2.224 178.175 176.094 -0.240 0.000 1.055 25 V CA 1.617 63.818 62.300 -0.164 0.000 1.049 25 V CB -0.987 30.745 31.823 -0.151 0.000 0.662 25 V HN 0.359 nan 8.190 nan 0.000 0.455 26 K N 0.453 120.704 120.400 -0.248 0.000 2.211 26 K HA -0.054 4.265 4.320 -0.002 0.000 0.203 26 K C 2.241 178.803 176.600 -0.064 0.000 1.050 26 K CA 1.758 57.972 56.287 -0.123 0.000 0.945 26 K CB -0.397 32.053 32.500 -0.083 0.000 0.732 26 K HN 0.621 nan 8.250 nan 0.000 0.451 27 T N 1.031 115.525 114.554 -0.098 0.000 2.732 27 T HA -0.084 4.265 4.350 -0.002 0.000 0.261 27 T C 2.062 176.679 174.700 -0.138 0.000 1.040 27 T CA 1.163 63.215 62.100 -0.080 0.000 1.145 27 T CB -0.302 68.531 68.868 -0.058 0.000 0.866 27 T HN 0.269 nan 8.240 nan 0.000 0.427 28 A N 1.941 124.592 122.820 -0.282 0.000 1.915 28 A HA -0.097 4.222 4.320 -0.002 0.000 0.220 28 A C 2.660 179.966 177.584 -0.463 0.000 1.198 28 A CA 2.391 54.109 52.037 -0.530 0.000 0.647 28 A CB -1.354 16.945 19.000 -1.168 0.000 0.825 28 A HN 0.542 nan 8.150 nan 0.000 0.456 29 A N -0.829 121.820 122.820 -0.285 0.000 1.883 29 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 29 A C 2.137 179.742 177.584 0.034 0.000 1.186 29 A CA 2.061 54.162 52.037 0.106 0.000 0.624 29 A CB -0.501 18.707 19.000 0.347 0.000 0.822 29 A HN 0.568 nan 8.150 nan 0.000 0.444 30 K N -0.624 119.780 120.400 0.006 0.000 2.009 30 K HA -0.096 4.223 4.320 -0.002 0.000 0.210 30 K C 1.904 178.502 176.600 -0.003 0.000 1.049 30 K CA 1.679 57.971 56.287 0.008 0.000 0.929 30 K CB -0.368 32.135 32.500 0.005 0.000 0.714 30 K HN 0.492 nan 8.250 nan 0.000 0.440 31 L N 0.670 121.885 121.223 -0.013 0.000 2.093 31 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 31 L C 2.511 179.393 176.870 0.021 0.000 1.085 31 L CA 1.083 55.938 54.840 0.024 0.000 0.755 31 L CB -0.318 41.773 42.059 0.054 0.000 0.904 31 L HN 0.177 nan 8.230 nan 0.000 0.435 32 K N 0.216 120.565 120.400 -0.086 0.000 2.063 32 K HA -0.250 4.069 4.320 -0.002 0.000 0.208 32 K C 2.090 178.593 176.600 -0.162 0.000 1.048 32 K CA 1.668 57.744 56.287 -0.352 0.000 0.928 32 K CB 0.050 32.215 32.500 -0.559 0.000 0.713 32 K HN 0.265 nan 8.250 nan 0.000 0.442 33 E N -0.555 119.604 120.200 -0.069 0.000 2.122 33 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 33 E C -0.080 176.516 176.600 -0.006 0.000 0.977 33 E CA 0.398 56.780 56.400 -0.029 0.000 0.820 33 E CB 0.641 30.339 29.700 -0.003 0.000 0.770 33 E HN -0.016 nan 8.360 nan 0.000 0.462 34 Q N 1.014 120.816 119.800 0.004 0.000 2.558 34 Q HA 0.265 4.604 4.340 -0.002 0.000 0.252 34 Q C -2.767 173.249 176.000 0.027 0.000 1.015 34 Q CA -2.146 53.667 55.803 0.015 0.000 0.720 34 Q CB 1.521 30.268 28.738 0.015 0.000 1.215 34 Q HN 0.104 nan 8.270 nan 0.000 0.500 35 P HA 0.158 nan 4.420 nan 0.000 0.268 35 P C -0.593 176.734 177.300 0.044 0.000 1.205 35 P CA 0.119 63.253 63.100 0.056 0.000 0.771 35 P CB 0.538 32.278 31.700 0.068 0.000 0.858 36 Q N 3.486 123.314 119.800 0.046 0.000 2.607 36 Q HA 0.198 4.537 4.340 -0.002 0.000 0.247 36 Q C -1.674 174.351 176.000 0.040 0.000 1.033 36 Q CA -1.471 54.354 55.803 0.037 0.000 0.769 36 Q CB 1.225 29.982 28.738 0.033 0.000 1.169 36 Q HN 0.395 nan 8.270 nan 0.000 0.508 37 P HA -0.050 nan 4.420 nan 0.000 0.245 37 P C -0.161 177.159 177.300 0.033 0.000 1.212 37 P CA 0.701 63.824 63.100 0.037 0.000 0.774 37 P CB 0.433 32.154 31.700 0.034 0.000 0.999 38 E N -1.344 118.875 120.200 0.031 0.000 2.758 38 E HA 0.110 4.459 4.350 -0.002 0.000 0.215 38 E C 1.100 177.719 176.600 0.032 0.000 0.985 38 E CA -0.305 56.113 56.400 0.030 0.000 1.102 38 E CB 0.043 29.758 29.700 0.025 0.000 1.042 38 E HN -0.034 nan 8.360 nan 0.000 0.480 39 L N 0.408 121.652 121.223 0.036 0.000 2.027 39 L HA -0.051 4.288 4.340 -0.002 0.000 0.206 39 L C 1.324 178.221 176.870 0.046 0.000 1.074 39 L CA 1.830 56.693 54.840 0.038 0.000 0.745 39 L CB 0.069 42.152 42.059 0.041 0.000 0.898 39 L HN 0.222 nan 8.230 nan 0.000 0.433 40 L N -0.110 121.143 121.223 0.049 0.000 2.737 40 L HA 0.089 4.428 4.340 -0.002 0.000 0.236 40 L C 0.759 177.657 176.870 0.047 0.000 1.219 40 L CA -0.196 54.677 54.840 0.054 0.000 1.021 40 L CB -0.591 41.503 42.059 0.059 0.000 1.291 40 L HN 0.110 nan 8.230 nan 0.000 0.470 41 K N 1.287 121.712 120.400 0.041 0.000 2.518 41 K HA -0.103 4.216 4.320 -0.002 0.000 0.276 41 K C 0.541 177.164 176.600 0.037 0.000 0.974 41 K CA 0.223 56.531 56.287 0.035 0.000 0.986 41 K CB 0.387 32.905 32.500 0.030 0.000 0.901 41 K HN 0.229 nan 8.250 nan 0.000 0.497 42 N N 0.770 119.490 118.700 0.034 0.000 2.717 42 N HA -0.200 4.539 4.740 -0.002 0.000 0.248 42 N C -1.086 174.449 175.510 0.042 0.000 1.099 42 N CA 1.259 54.330 53.050 0.035 0.000 0.843 42 N CB -0.790 37.717 38.487 0.033 0.000 1.155 42 N HN 0.425 nan 8.380 nan 0.000 0.580 43 K N 0.352 120.780 120.400 0.047 0.000 2.172 43 K HA 0.558 4.877 4.320 -0.002 0.000 0.276 43 K C -0.246 176.387 176.600 0.055 0.000 1.013 43 K CA -0.462 55.858 56.287 0.055 0.000 0.913 43 K CB 1.593 34.130 32.500 0.061 0.000 1.055 43 K HN -0.089 nan 8.250 nan 0.000 0.461 44 V N 5.184 125.135 119.914 0.062 0.000 2.417 44 V HA 0.502 4.621 4.120 -0.002 0.000 0.291 44 V C -0.309 175.831 176.094 0.075 0.000 1.024 44 V CA -0.762 61.576 62.300 0.064 0.000 0.861 44 V CB 1.237 33.101 31.823 0.069 0.000 0.985 44 V HN 0.586 nan 8.190 nan 0.000 0.436 45 I N 3.803 124.411 120.570 0.063 0.000 2.466 45 I HA 0.615 4.784 4.170 -0.002 0.000 0.289 45 I C 0.373 176.507 176.117 0.027 0.000 1.026 45 I CA -0.719 60.615 61.300 0.056 0.000 1.078 45 I CB 1.985 40.014 38.000 0.049 0.000 1.249 45 I HN 0.649 nan 8.210 nan 0.000 0.429 46 A N 4.091 126.928 122.820 0.029 0.000 2.401 46 A HA 0.436 4.755 4.320 -0.002 0.000 0.259 46 A C 0.192 177.622 177.584 -0.257 0.000 1.103 46 A CA -0.100 51.907 52.037 -0.051 0.000 0.789 46 A CB 0.594 19.655 19.000 0.102 0.000 1.035 46 A HN 0.657 nan 8.150 nan 0.000 0.491 47 S N 1.755 117.292 115.700 -0.272 0.000 2.539 47 S HA 0.394 4.863 4.470 -0.002 0.000 0.235 47 S C -1.027 173.358 174.600 -0.358 0.000 1.326 47 S CA -0.488 57.562 58.200 -0.250 0.000 1.183 47 S CB -0.291 62.876 63.200 -0.053 0.000 1.073 47 S HN 0.740 nan 8.310 nan 0.000 0.480 48 C N 5.501 124.404 119.300 -0.662 0.000 2.206 48 C HA 0.519 4.978 4.460 -0.002 0.000 0.324 48 C C -0.500 174.157 174.990 -0.554 0.000 1.120 48 C CA -0.758 57.614 59.018 -1.077 0.000 1.546 48 C CB -1.687 25.448 27.740 -1.008 0.000 2.023 48 C HN 0.786 nan 8.230 nan 0.000 0.448 49 F N 3.253 122.959 119.950 -0.407 0.000 2.335 49 F HA 0.363 4.889 4.527 -0.002 0.000 0.365 49 F C 0.830 176.725 175.800 0.157 0.000 1.122 49 F CA -0.798 57.187 58.000 -0.026 0.000 1.151 49 F CB 0.165 39.148 39.000 -0.027 0.000 1.282 49 F HN 0.527 nan 8.300 nan 0.000 0.513 50 F N 0.096 120.179 119.950 0.222 0.000 2.234 50 F HA -0.016 4.510 4.527 -0.002 0.000 0.296 50 F C 1.407 177.244 175.800 0.063 0.000 1.089 50 F CA 0.651 58.755 58.000 0.174 0.000 1.343 50 F CB -0.077 38.929 39.000 0.010 0.000 1.040 50 F HN 0.280 nan 8.300 nan 0.000 0.498 51 E N 1.050 121.396 120.200 0.243 0.000 2.109 51 E HA 0.481 4.830 4.350 -0.002 0.000 0.278 51 E C -0.502 176.234 176.600 0.228 0.000 0.954 51 E CA -0.743 55.748 56.400 0.152 0.000 0.779 51 E CB 1.114 30.864 29.700 0.083 0.000 1.093 51 E HN 0.102 nan 8.360 nan 0.000 0.401 52 A N 3.573 126.496 122.820 0.171 0.000 2.567 52 A HA 0.102 4.421 4.320 -0.002 0.000 0.240 52 A C 0.151 177.836 177.584 0.168 0.000 1.053 52 A CA 0.554 52.685 52.037 0.157 0.000 0.755 52 A CB 0.338 19.387 19.000 0.081 0.000 0.978 52 A HN 0.405 nan 8.150 nan 0.000 0.507 53 S N 1.992 117.788 115.700 0.160 0.000 2.397 53 S HA 0.298 4.767 4.470 -0.002 0.000 0.190 53 S C 0.849 175.435 174.600 -0.023 0.000 1.100 53 S CA 0.071 58.349 58.200 0.130 0.000 1.150 53 S CB 0.014 63.378 63.200 0.273 0.000 1.302 53 S HN 0.745 nan 8.310 nan 0.000 0.417 54 T N 3.459 117.990 114.554 -0.038 0.000 2.652 54 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 54 T C 1.874 176.537 174.700 -0.062 0.000 1.039 54 T CA 1.564 63.614 62.100 -0.084 0.000 1.153 54 T CB -0.230 68.614 68.868 -0.040 0.000 0.863 54 T HN 0.602 nan 8.240 nan 0.000 0.428 55 R N 0.349 120.849 120.500 -0.000 0.000 2.094 55 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 55 R C 2.631 178.951 176.300 0.034 0.000 1.137 55 R CA 2.087 58.201 56.100 0.022 0.000 0.943 55 R CB -0.597 29.735 30.300 0.053 0.000 0.850 55 R HN 0.358 nan 8.270 nan 0.000 0.433 56 T N 0.056 114.671 114.554 0.101 0.000 2.746 56 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 56 T C 1.761 176.592 174.700 0.217 0.000 1.039 56 T CA 1.321 63.554 62.100 0.221 0.000 1.142 56 T CB -0.243 68.900 68.868 0.458 0.000 0.866 56 T HN 0.304 nan 8.240 nan 0.000 0.444 57 R N 0.649 121.052 120.500 -0.163 0.000 2.073 57 R HA 0.008 4.347 4.340 -0.002 0.000 0.234 57 R C 2.375 178.587 176.300 -0.146 0.000 1.134 57 R CA 1.141 56.897 56.100 -0.573 0.000 0.952 57 R CB -0.410 29.145 30.300 -1.243 0.000 0.850 57 R HN 0.370 nan 8.270 nan 0.000 0.433 58 L N -0.070 121.084 121.223 -0.116 0.000 2.093 58 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 58 L C 2.636 179.496 176.870 -0.017 0.000 1.085 58 L CA 1.076 55.883 54.840 -0.056 0.000 0.755 58 L CB -0.501 41.524 42.059 -0.055 0.000 0.904 58 L HN 0.265 nan 8.230 nan 0.000 0.435 59 S N 0.008 115.697 115.700 -0.019 0.000 2.359 59 S HA -0.203 4.266 4.470 -0.002 0.000 0.223 59 S C 1.942 176.496 174.600 -0.077 0.000 1.039 59 S CA 1.559 59.711 58.200 -0.079 0.000 1.042 59 S CB -0.307 62.817 63.200 -0.126 0.000 0.915 59 S HN 0.308 nan 8.310 nan 0.000 0.439 60 F N 1.465 121.429 119.950 0.023 0.000 2.134 60 F HA -0.049 4.477 4.527 -0.002 0.000 0.299 60 F C 2.644 178.449 175.800 0.009 0.000 1.097 60 F CA 1.569 59.596 58.000 0.045 0.000 1.264 60 F CB -0.194 38.879 39.000 0.121 0.000 1.001 60 F HN 0.305 nan 8.300 nan 0.000 0.479 61 E N -0.649 119.659 120.200 0.181 0.000 2.107 61 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 61 E C 2.111 178.737 176.600 0.045 0.000 0.982 61 E CA 1.553 58.004 56.400 0.085 0.000 0.809 61 E CB -0.251 29.463 29.700 0.024 0.000 0.756 61 E HN 0.311 nan 8.360 nan 0.000 0.459 62 T N 1.383 115.946 114.554 0.016 0.000 2.635 62 T HA -0.247 4.102 4.350 -0.002 0.000 0.267 62 T C 2.052 176.747 174.700 -0.009 0.000 1.040 62 T CA 1.500 63.593 62.100 -0.012 0.000 1.156 62 T CB -0.386 68.452 68.868 -0.049 0.000 0.863 62 T HN 0.261 nan 8.240 nan 0.000 0.430 63 A N 1.242 124.055 122.820 -0.012 0.000 1.859 63 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 63 A C 2.317 179.927 177.584 0.044 0.000 1.198 63 A CA 1.786 53.821 52.037 -0.003 0.000 0.629 63 A CB -1.055 17.942 19.000 -0.005 0.000 0.830 63 A HN 0.517 nan 8.150 nan 0.000 0.446 64 I N -0.622 119.996 120.570 0.080 0.000 2.087 64 I HA -0.395 3.774 4.170 -0.002 0.000 0.240 64 I C 2.925 179.074 176.117 0.053 0.000 1.054 64 I CA 2.169 63.516 61.300 0.078 0.000 1.311 64 I CB -0.452 37.599 38.000 0.085 0.000 1.024 64 I HN 0.469 nan 8.210 nan 0.000 0.402 65 Q N -0.246 119.578 119.800 0.041 0.000 2.083 65 Q HA -0.202 4.137 4.340 -0.002 0.000 0.198 65 Q C 2.342 178.359 176.000 0.029 0.000 0.969 65 Q CA 1.085 56.906 55.803 0.031 0.000 0.838 65 Q CB -0.142 28.609 28.738 0.022 0.000 0.900 65 Q HN 0.250 nan 8.270 nan 0.000 0.436 66 R N 0.670 121.185 120.500 0.025 0.000 2.154 66 R HA -0.132 4.207 4.340 -0.002 0.000 0.248 66 R C 1.536 177.860 176.300 0.040 0.000 1.155 66 R CA 1.196 57.314 56.100 0.030 0.000 0.979 66 R CB -0.172 30.141 30.300 0.022 0.000 0.869 66 R HN 0.229 nan 8.270 nan 0.000 0.452 67 L N -1.444 119.805 121.223 0.043 0.000 2.592 67 L HA 0.245 4.584 4.340 -0.002 0.000 0.227 67 L C 1.133 178.029 176.870 0.042 0.000 1.127 67 L CA 0.416 55.283 54.840 0.046 0.000 0.884 67 L CB 0.259 42.350 42.059 0.053 0.000 1.065 67 L HN 0.523 nan 8.230 nan 0.000 0.457 68 G N -0.242 108.580 108.800 0.038 0.000 2.176 68 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.253 68 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.253 68 G C 0.569 175.490 174.900 0.035 0.000 0.979 68 G CA -0.144 44.976 45.100 0.034 0.000 0.641 68 G HN 0.506 nan 8.290 nan 0.000 0.530 69 G N -0.250 108.574 108.800 0.041 0.000 2.580 69 G HA2 0.734 4.693 3.960 -0.002 0.000 0.278 69 G HA3 0.734 4.693 3.960 -0.002 0.000 0.278 69 G C 0.367 175.289 174.900 0.037 0.000 1.212 69 G CA 0.915 46.041 45.100 0.043 0.000 0.939 69 G HN 1.678 nan 8.290 nan 0.000 0.513 70 S N -2.135 113.588 115.700 0.037 0.000 2.671 70 S HA 0.770 5.239 4.470 -0.002 0.000 0.299 70 S C -1.043 173.576 174.600 0.032 0.000 1.116 70 S CA -0.712 57.506 58.200 0.030 0.000 0.912 70 S CB 2.042 65.257 63.200 0.025 0.000 1.130 70 S HN 0.787 nan 8.310 nan 0.000 0.501 71 V N 1.649 121.578 119.914 0.024 0.000 2.709 71 V HA 0.661 4.780 4.120 -0.002 0.000 0.308 71 V C -0.363 175.740 176.094 0.014 0.000 1.062 71 V CA -0.729 61.581 62.300 0.017 0.000 0.901 71 V CB 1.066 32.895 31.823 0.009 0.000 1.003 71 V HN 1.040 nan 8.190 nan 0.000 0.425 72 I N 1.019 121.597 120.570 0.015 0.000 3.002 72 I HA 1.118 5.287 4.170 -0.002 0.000 0.310 72 I C 0.404 176.506 176.117 -0.025 0.000 1.087 72 I CA -0.212 61.102 61.300 0.022 0.000 1.017 72 I CB 2.297 40.338 38.000 0.067 0.000 1.226 72 I HN 0.971 nan 8.210 nan 0.000 0.443 73 G N 2.113 110.906 108.800 -0.012 0.000 2.233 73 G HA2 0.274 4.233 3.960 -0.002 0.000 0.162 73 G HA3 0.274 4.233 3.960 -0.002 0.000 0.162 73 G C -1.319 173.558 174.900 -0.039 0.000 1.327 73 G CA -0.246 44.750 45.100 -0.172 0.000 1.187 73 G HN 1.533 nan 8.290 nan 0.000 0.479 74 F N -1.370 118.567 119.950 -0.022 0.000 2.744 74 F HA 0.665 5.191 4.527 -0.002 0.000 0.311 74 F C -0.181 175.613 175.800 -0.011 0.000 1.144 74 F CA -0.311 57.663 58.000 -0.043 0.000 0.938 74 F CB 0.719 39.664 39.000 -0.092 0.000 1.292 74 F HN 0.507 nan 8.300 nan 0.000 0.444 75 D N -0.894 119.642 120.400 0.227 0.000 2.449 75 D HA 0.202 4.841 4.640 -0.002 0.000 0.210 75 D C -0.566 175.845 176.300 0.185 0.000 1.094 75 D CA 0.189 54.261 54.000 0.121 0.000 0.846 75 D CB 0.264 41.058 40.800 -0.011 0.000 1.003 75 D HN 0.744 nan 8.370 nan 0.000 0.504 76 N N -1.507 117.312 118.700 0.198 0.000 2.710 76 N HA 0.472 5.211 4.740 -0.002 0.000 0.257 76 N C -0.208 175.318 175.510 0.026 0.000 1.327 76 N CA -0.953 52.178 53.050 0.136 0.000 0.861 76 N CB 1.686 40.217 38.487 0.073 0.000 1.532 76 N HN -0.130 nan 8.380 nan 0.000 0.499 77 A N 0.389 123.201 122.820 -0.013 0.000 2.169 77 A HA 0.233 4.552 4.320 -0.002 0.000 0.212 77 A C 1.868 179.379 177.584 -0.121 0.000 1.153 77 A CA 1.141 53.093 52.037 -0.143 0.000 0.756 77 A CB -0.962 18.038 19.000 -0.000 0.000 0.813 77 A HN 0.817 nan 8.150 nan 0.000 0.471 78 G N 0.423 109.186 108.800 -0.062 0.000 2.408 78 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 78 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 78 G C 1.336 176.193 174.900 -0.071 0.000 1.150 78 G CA 1.110 46.179 45.100 -0.053 0.000 0.776 78 G HN 0.557 nan 8.290 nan 0.000 0.542 79 N N 0.260 118.911 118.700 -0.082 0.000 2.188 79 N HA -0.020 4.719 4.740 -0.002 0.000 0.184 79 N C 1.638 177.064 175.510 -0.141 0.000 1.018 79 N CA 1.265 54.264 53.050 -0.086 0.000 0.858 79 N CB -0.376 38.080 38.487 -0.053 0.000 0.989 79 N HN 0.456 nan 8.380 nan 0.000 0.426 80 T N -1.744 112.654 114.554 -0.260 0.000 2.860 80 T HA 0.206 4.555 4.350 -0.002 0.000 0.299 80 T C 0.726 175.305 174.700 -0.201 0.000 1.045 80 T CA -0.522 61.371 62.100 -0.345 0.000 1.071 80 T CB 1.073 69.517 68.868 -0.707 0.000 0.985 80 T HN 0.141 nan 8.240 nan 0.000 0.537 81 S N 1.325 116.931 115.700 -0.157 0.000 2.577 81 S HA 0.418 4.887 4.470 -0.002 0.000 0.239 81 S C -0.367 174.186 174.600 -0.079 0.000 1.236 81 S CA -0.872 57.273 58.200 -0.091 0.000 1.233 81 S CB -0.685 62.483 63.200 -0.054 0.000 0.908 81 S HN 0.570 nan 8.310 nan 0.000 0.493 82 L N 1.523 122.679 121.223 -0.111 0.000 2.330 82 L HA 0.789 5.128 4.340 -0.002 0.000 0.271 82 L C 0.439 177.309 176.870 0.001 0.000 1.013 82 L CA 0.072 54.875 54.840 -0.061 0.000 0.816 82 L CB 1.198 43.172 42.059 -0.142 0.000 1.287 82 L HN 0.553 nan 8.230 nan 0.000 0.435 83 A N 2.944 125.789 122.820 0.043 0.000 2.261 83 A HA -0.268 4.051 4.320 -0.002 0.000 0.282 83 A C 1.553 179.143 177.584 0.011 0.000 1.403 83 A CA 1.429 53.490 52.037 0.039 0.000 0.753 83 A CB -1.544 17.503 19.000 0.080 0.000 1.125 83 A HN 0.870 nan 8.150 nan 0.000 0.358 84 K N 0.039 120.438 120.400 -0.002 0.000 2.057 84 K HA -0.010 4.309 4.320 -0.002 0.000 0.206 84 K C 0.775 177.369 176.600 -0.009 0.000 1.050 84 K CA 1.626 57.907 56.287 -0.010 0.000 0.935 84 K CB -0.010 32.483 32.500 -0.012 0.000 0.715 84 K HN 0.702 nan 8.250 nan 0.000 0.439 85 K N -2.160 118.235 120.400 -0.008 0.000 2.362 85 K HA 0.010 4.329 4.320 -0.002 0.000 0.355 85 K C -0.488 176.105 176.600 -0.012 0.000 1.434 85 K CA 0.324 56.606 56.287 -0.009 0.000 1.207 85 K CB -0.060 32.434 32.500 -0.010 0.000 1.428 85 K HN 0.311 nan 8.250 nan 0.000 0.457 86 G N 2.373 111.165 108.800 -0.014 0.000 2.358 86 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.224 86 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.224 86 G C -0.187 174.698 174.900 -0.025 0.000 1.073 86 G CA 0.222 45.310 45.100 -0.019 0.000 0.635 86 G HN 0.518 nan 8.290 nan 0.000 0.509 87 E N 3.197 123.385 120.200 -0.021 0.000 2.383 87 E HA 0.340 4.689 4.350 -0.002 0.000 0.257 87 E C 1.140 177.719 176.600 -0.035 0.000 1.079 87 E CA 0.773 57.158 56.400 -0.025 0.000 0.934 87 E CB 0.252 29.945 29.700 -0.011 0.000 0.978 87 E HN 0.612 nan 8.360 nan 0.000 0.462 88 T N 1.239 115.753 114.554 -0.067 0.000 2.868 88 T HA 0.045 4.394 4.350 -0.002 0.000 0.292 88 T C 1.315 175.945 174.700 -0.117 0.000 1.028 88 T CA -0.809 61.228 62.100 -0.105 0.000 1.059 88 T CB 0.949 69.721 68.868 -0.160 0.000 0.991 88 T HN 0.397 nan 8.240 nan 0.000 0.531 89 L N 2.276 123.413 121.223 -0.144 0.000 2.046 89 L HA 0.123 4.462 4.340 -0.002 0.000 0.208 89 L C 2.749 179.457 176.870 -0.270 0.000 1.077 89 L CA 2.287 57.030 54.840 -0.161 0.000 0.747 89 L CB -1.632 40.287 42.059 -0.234 0.000 0.896 89 L HN 0.959 nan 8.230 nan 0.000 0.432 90 A N -0.337 122.211 122.820 -0.453 0.000 1.869 90 A HA -0.317 4.002 4.320 -0.002 0.000 0.218 90 A C 2.022 179.274 177.584 -0.553 0.000 1.203 90 A CA 2.282 53.801 52.037 -0.862 0.000 0.638 90 A CB -1.195 16.984 19.000 -1.368 0.000 0.831 90 A HN 0.538 nan 8.150 nan 0.000 0.450 91 D N -0.270 119.919 120.400 -0.351 0.000 2.133 91 D HA -0.104 4.535 4.640 -0.002 0.000 0.195 91 D C 2.298 178.521 176.300 -0.129 0.000 0.997 91 D CA 1.679 55.568 54.000 -0.186 0.000 0.840 91 D CB -0.464 40.266 40.800 -0.118 0.000 0.947 91 D HN 0.408 nan 8.370 nan 0.000 0.452 92 S N -0.089 115.557 115.700 -0.090 0.000 2.382 92 S HA -0.080 4.389 4.470 -0.002 0.000 0.228 92 S C 1.959 176.535 174.600 -0.040 0.000 1.027 92 S CA 0.392 58.593 58.200 0.003 0.000 0.991 92 S CB 0.048 63.331 63.200 0.140 0.000 0.823 92 S HN 0.214 nan 8.310 nan 0.000 0.469 93 I N 1.589 122.078 120.570 -0.136 0.000 2.233 93 I HA -0.070 4.099 4.170 -0.002 0.000 0.243 93 I C 2.404 178.327 176.117 -0.323 0.000 1.093 93 I CA 1.025 62.128 61.300 -0.329 0.000 1.380 93 I CB -1.705 36.095 38.000 -0.334 0.000 1.067 93 I HN 0.190 nan 8.210 nan 0.000 0.413 94 S N 0.836 116.425 115.700 -0.184 0.000 2.380 94 S HA -0.163 4.306 4.470 -0.002 0.000 0.229 94 S C 2.195 176.693 174.600 -0.171 0.000 1.043 94 S CA 1.507 59.642 58.200 -0.109 0.000 1.038 94 S CB -0.361 62.822 63.200 -0.027 0.000 0.872 94 S HN 0.247 nan 8.310 nan 0.000 0.456 95 V N 1.511 121.305 119.914 -0.199 0.000 2.256 95 V HA -0.074 4.045 4.120 -0.002 0.000 0.240 95 V C 2.064 177.807 176.094 -0.586 0.000 1.036 95 V CA 1.515 63.636 62.300 -0.299 0.000 1.008 95 V CB -0.570 31.131 31.823 -0.202 0.000 0.648 95 V HN 0.420 nan 8.190 nan 0.000 0.453 96 I N 1.222 121.525 120.570 -0.445 0.000 2.179 96 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 96 I C 2.714 178.668 176.117 -0.271 0.000 1.088 96 I CA 1.839 62.888 61.300 -0.419 0.000 1.357 96 I CB -0.581 37.488 38.000 0.114 0.000 1.051 96 I HN 0.485 nan 8.210 nan 0.000 0.409 97 S N 0.529 116.033 115.700 -0.327 0.000 2.419 97 S HA -0.213 4.256 4.470 -0.002 0.000 0.235 97 S C 2.089 176.630 174.600 -0.099 0.000 1.019 97 S CA 1.453 59.512 58.200 -0.235 0.000 0.982 97 S CB -0.829 62.075 63.200 -0.494 0.000 0.789 97 S HN 0.587 nan 8.310 nan 0.000 0.490 98 S N 0.281 115.874 115.700 -0.178 0.000 2.453 98 S HA -0.032 4.437 4.470 -0.002 0.000 0.231 98 S C 1.600 176.238 174.600 0.064 0.000 1.005 98 S CA 0.362 58.518 58.200 -0.073 0.000 0.949 98 S CB -0.844 62.299 63.200 -0.094 0.000 0.774 98 S HN 0.551 nan 8.310 nan 0.000 0.510 99 Y N 2.526 122.859 120.300 0.055 0.000 2.242 99 Y HA 0.396 4.945 4.550 -0.002 0.000 0.291 99 Y C 1.686 177.625 175.900 0.065 0.000 1.137 99 Y CA -0.417 57.720 58.100 0.061 0.000 1.181 99 Y CB -1.203 37.302 38.460 0.075 0.000 0.989 99 Y HN 0.489 nan 8.280 nan 0.000 0.527 100 A N -0.292 122.663 122.820 0.225 0.000 2.282 100 A HA 0.439 4.758 4.320 -0.002 0.000 0.324 100 A C 0.535 178.192 177.584 0.122 0.000 1.119 100 A CA -0.365 51.776 52.037 0.173 0.000 0.880 100 A CB 0.555 19.670 19.000 0.193 0.000 1.294 100 A HN 0.135 nan 8.150 nan 0.000 0.493 101 D N -0.366 120.096 120.400 0.104 0.000 2.354 101 D HA 0.397 5.036 4.640 -0.002 0.000 0.209 101 D C 0.384 176.733 176.300 0.081 0.000 1.015 101 D CA 1.502 55.550 54.000 0.080 0.000 0.867 101 D CB 0.565 41.407 40.800 0.071 0.000 0.933 101 D HN 0.724 nan 8.370 nan 0.000 0.520 102 A N 0.028 122.913 122.820 0.109 0.000 2.608 102 A HA 0.566 4.885 4.320 -0.002 0.000 0.292 102 A C -2.017 175.678 177.584 0.185 0.000 1.066 102 A CA -0.727 51.385 52.037 0.126 0.000 0.676 102 A CB 1.078 20.131 19.000 0.088 0.000 1.277 102 A HN 0.017 nan 8.150 nan 0.000 0.413 103 F N 2.099 122.048 119.950 -0.001 0.000 2.532 103 F HA 0.551 5.077 4.527 -0.002 0.000 0.365 103 F C -0.750 174.997 175.800 -0.089 0.000 1.112 103 F CA -0.474 57.507 58.000 -0.033 0.000 1.082 103 F CB 1.327 40.322 39.000 -0.010 0.000 1.319 103 F HN 0.395 nan 8.300 nan 0.000 0.457 104 V N 7.677 127.273 119.914 -0.530 0.000 2.461 104 V HA 0.414 4.533 4.120 -0.002 0.000 0.275 104 V C 0.117 175.659 176.094 -0.920 0.000 1.047 104 V CA -0.200 61.704 62.300 -0.660 0.000 0.955 104 V CB 1.181 32.546 31.823 -0.762 0.000 0.988 104 V HN 0.801 nan 8.190 nan 0.000 0.471 105 M N 4.668 123.816 119.600 -0.753 0.000 2.531 105 M HA 0.761 5.240 4.480 -0.002 0.000 0.286 105 M C -0.978 174.966 176.300 -0.594 0.000 1.232 105 M CA -0.860 54.043 55.300 -0.662 0.000 0.877 105 M CB 2.548 34.969 32.600 -0.299 0.000 1.726 105 M HN 0.505 nan 8.290 nan 0.000 0.463 106 R N 1.233 121.372 120.500 -0.602 0.000 2.686 106 R HA 0.694 5.033 4.340 -0.002 0.000 0.286 106 R C -2.097 174.209 176.300 0.010 0.000 0.969 106 R CA -0.444 55.437 56.100 -0.365 0.000 0.898 106 R CB 1.860 31.833 30.300 -0.544 0.000 1.183 106 R HN 1.031 nan 8.270 nan 0.000 0.456 107 H N 3.668 122.680 119.070 -0.097 0.000 2.974 107 H HA 0.308 4.863 4.556 -0.002 0.000 0.366 107 H C -2.073 173.219 175.328 -0.061 0.000 1.155 107 H CA -1.670 54.324 56.048 -0.091 0.000 1.186 107 H CB 2.735 32.333 29.762 -0.274 0.000 1.799 107 H HN 0.415 nan 8.280 nan 0.000 0.541 108 P HA -0.102 nan 4.420 nan 0.000 0.219 108 P C -0.276 177.073 177.300 0.082 0.000 1.150 108 P CA 0.859 63.946 63.100 -0.022 0.000 0.814 108 P CB 0.601 32.247 31.700 -0.091 0.000 0.787 109 Q N 0.664 120.623 119.800 0.266 0.000 2.327 109 Q HA 0.155 4.494 4.340 -0.002 0.000 0.254 109 Q C -0.202 175.839 176.000 0.068 0.000 0.952 109 Q CA -0.155 55.747 55.803 0.165 0.000 0.884 109 Q CB 0.547 29.377 28.738 0.153 0.000 1.224 109 Q HN 0.164 nan 8.270 nan 0.000 0.422 110 E N -0.082 120.127 120.200 0.016 0.000 2.366 110 E HA 0.325 4.674 4.350 -0.002 0.000 0.266 110 E C 0.774 177.346 176.600 -0.047 0.000 1.051 110 E CA 0.738 57.132 56.400 -0.010 0.000 0.884 110 E CB 0.778 30.477 29.700 -0.001 0.000 1.006 110 E HN 0.810 nan 8.360 nan 0.000 0.417 111 G N 1.433 110.201 108.800 -0.053 0.000 2.225 111 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.254 111 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.254 111 G C 1.221 176.048 174.900 -0.122 0.000 0.988 111 G CA 0.625 45.682 45.100 -0.072 0.000 0.625 111 G HN 0.677 nan 8.290 nan 0.000 0.527 112 A N 0.464 123.172 122.820 -0.187 0.000 1.948 112 A HA 0.303 4.622 4.320 -0.002 0.000 0.220 112 A C 2.790 180.245 177.584 -0.216 0.000 1.177 112 A CA 2.904 54.738 52.037 -0.339 0.000 0.636 112 A CB -0.770 17.864 19.000 -0.610 0.000 0.815 112 A HN 1.840 nan 8.150 nan 0.000 0.449 113 A N -0.813 121.934 122.820 -0.122 0.000 1.970 113 A HA 0.026 4.345 4.320 -0.002 0.000 0.216 113 A C 2.134 179.672 177.584 -0.077 0.000 1.170 113 A CA 1.663 53.661 52.037 -0.065 0.000 0.645 113 A CB -0.322 18.660 19.000 -0.030 0.000 0.816 113 A HN 0.478 nan 8.150 nan 0.000 0.447 114 R N -0.082 120.370 120.500 -0.080 0.000 2.062 114 R HA 0.027 4.366 4.340 -0.002 0.000 0.229 114 R C 1.985 178.231 176.300 -0.090 0.000 1.128 114 R CA 1.550 57.598 56.100 -0.086 0.000 0.960 114 R CB -0.783 29.481 30.300 -0.059 0.000 0.855 114 R HN 0.460 nan 8.270 nan 0.000 0.432 115 L N 0.075 121.261 121.223 -0.062 0.000 2.013 115 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 115 L C 2.186 179.092 176.870 0.060 0.000 1.073 115 L CA 2.073 56.921 54.840 0.013 0.000 0.753 115 L CB -0.561 41.473 42.059 -0.042 0.000 0.890 115 L HN 0.356 nan 8.230 nan 0.000 0.432 116 A N -1.002 121.791 122.820 -0.045 0.000 1.940 116 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 116 A C 2.348 179.860 177.584 -0.119 0.000 1.176 116 A CA 2.029 54.031 52.037 -0.058 0.000 0.631 116 A CB -0.928 18.061 19.000 -0.019 0.000 0.814 116 A HN 0.572 nan 8.150 nan 0.000 0.446 117 S N -0.047 115.501 115.700 -0.253 0.000 2.392 117 S HA -0.225 4.244 4.470 -0.002 0.000 0.232 117 S C 1.592 175.973 174.600 -0.364 0.000 1.041 117 S CA 1.832 59.669 58.200 -0.606 0.000 1.026 117 S CB -0.346 62.448 63.200 -0.678 0.000 0.845 117 S HN 0.766 nan 8.310 nan 0.000 0.465 118 E N -0.835 119.226 120.200 -0.231 0.000 2.478 118 E HA 0.086 4.435 4.350 -0.002 0.000 0.194 118 E C 0.076 176.280 176.600 -0.659 0.000 1.045 118 E CA 0.377 56.558 56.400 -0.364 0.000 0.868 118 E CB 0.135 29.628 29.700 -0.344 0.000 0.885 118 E HN 0.539 nan 8.360 nan 0.000 0.505 119 F N -0.402 119.455 119.950 -0.155 0.000 2.772 119 F HA 0.218 4.744 4.527 -0.002 0.000 0.316 119 F C 0.402 176.098 175.800 -0.174 0.000 1.114 119 F CA -0.369 57.541 58.000 -0.149 0.000 1.191 119 F CB 1.352 40.256 39.000 -0.160 0.000 1.065 119 F HN -0.242 nan 8.300 nan 0.000 0.534 120 S N 0.424 116.093 115.700 -0.053 0.000 2.478 120 S HA 0.324 4.793 4.470 -0.002 0.000 0.312 120 S C 0.644 175.246 174.600 0.002 0.000 1.094 120 S CA -0.605 57.557 58.200 -0.064 0.000 1.081 120 S CB 0.547 63.700 63.200 -0.078 0.000 1.007 120 S HN 0.179 nan 8.310 nan 0.000 0.475 121 N N 2.828 121.520 118.700 -0.013 0.000 2.449 121 N HA 0.111 4.850 4.740 -0.002 0.000 0.191 121 N C -0.371 175.139 175.510 0.001 0.000 1.161 121 N CA 0.280 53.326 53.050 -0.006 0.000 0.863 121 N CB 0.545 39.021 38.487 -0.019 0.000 0.980 121 N HN 0.318 nan 8.380 nan 0.000 0.458 122 V N 1.120 121.054 119.914 0.032 0.000 3.049 122 V HA 0.388 4.507 4.120 -0.002 0.000 0.309 122 V C -2.457 173.689 176.094 0.087 0.000 1.148 122 V CA -2.079 60.236 62.300 0.026 0.000 0.990 122 V CB 2.990 34.836 31.823 0.039 0.000 1.039 122 V HN -0.139 nan 8.190 nan 0.000 0.430 123 P HA 0.260 nan 4.420 nan 0.000 0.275 123 P C -1.238 176.209 177.300 0.245 0.000 1.228 123 P CA 0.111 63.248 63.100 0.060 0.000 0.786 123 P CB 1.004 32.657 31.700 -0.079 0.000 0.927 124 V N 3.651 123.825 119.914 0.434 0.000 2.555 124 V HA 0.590 4.709 4.120 -0.002 0.000 0.302 124 V C -0.979 175.233 176.094 0.196 0.000 1.038 124 V CA -0.870 61.609 62.300 0.298 0.000 0.887 124 V CB 1.056 33.032 31.823 0.255 0.000 0.991 124 V HN 0.308 nan 8.190 nan 0.000 0.434 125 I N 5.692 126.319 120.570 0.095 0.000 2.382 125 I HA 0.385 4.554 4.170 -0.002 0.000 0.285 125 I C -0.123 175.988 176.117 -0.011 0.000 1.007 125 I CA -0.482 60.856 61.300 0.064 0.000 1.142 125 I CB 1.548 39.588 38.000 0.067 0.000 1.289 125 I HN 0.690 nan 8.210 nan 0.000 0.453 126 N N 4.897 123.629 118.700 0.053 0.000 2.416 126 N HA 0.074 4.813 4.740 -0.002 0.000 0.271 126 N C 0.945 176.504 175.510 0.082 0.000 1.245 126 N CA 0.180 53.246 53.050 0.027 0.000 0.940 126 N CB 1.253 39.776 38.487 0.060 0.000 1.175 126 N HN 0.768 nan 8.380 nan 0.000 0.483 127 G N 1.513 110.271 108.800 -0.070 0.000 3.141 127 G HA2 0.402 4.361 3.960 -0.002 0.000 0.218 127 G HA3 0.402 4.361 3.960 -0.002 0.000 0.218 127 G C 0.358 175.179 174.900 -0.131 0.000 1.170 127 G CA 0.146 45.260 45.100 0.023 0.000 0.769 127 G HN 0.863 nan 8.290 nan 0.000 0.546 128 G N 0.764 109.477 108.800 -0.145 0.000 2.760 128 G HA2 0.296 4.255 3.960 -0.002 0.000 0.540 128 G HA3 0.296 4.255 3.960 -0.002 0.000 0.540 128 G C -1.311 173.528 174.900 -0.103 0.000 1.476 128 G CA -0.318 44.646 45.100 -0.228 0.000 0.949 128 G HN 0.366 nan 8.290 nan 0.000 0.633 129 D N 1.835 122.212 120.400 -0.039 0.000 2.412 129 D HA 0.549 5.188 4.640 -0.002 0.000 0.276 129 D C 1.141 177.449 176.300 0.013 0.000 1.196 129 D CA 0.571 54.567 54.000 -0.007 0.000 0.905 129 D CB 0.572 41.360 40.800 -0.020 0.000 1.081 129 D HN 1.926 nan 8.370 nan 0.000 0.502 130 G N 2.672 111.483 108.800 0.018 0.000 2.574 130 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.286 130 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.286 130 G C 0.866 175.784 174.900 0.030 0.000 1.212 130 G CA 0.801 45.916 45.100 0.025 0.000 0.979 130 G HN 1.107 nan 8.290 nan 0.000 0.557 131 S N 0.887 116.612 115.700 0.042 0.000 2.631 131 S HA 0.154 4.623 4.470 -0.002 0.000 0.217 131 S C 1.375 176.021 174.600 0.077 0.000 0.958 131 S CA 1.186 59.424 58.200 0.064 0.000 0.920 131 S CB 0.056 63.302 63.200 0.076 0.000 0.776 131 S HN 0.872 nan 8.310 nan 0.000 0.517 132 N N 1.481 120.217 118.700 0.060 0.000 2.227 132 N HA 0.093 4.832 4.740 -0.002 0.000 0.203 132 N C 0.242 175.806 175.510 0.090 0.000 1.037 132 N CA 0.817 53.907 53.050 0.066 0.000 1.005 132 N CB -0.024 38.486 38.487 0.038 0.000 1.214 132 N HN 0.273 nan 8.380 nan 0.000 0.527 133 Q N -0.733 119.118 119.800 0.085 0.000 2.241 133 Q HA 0.230 4.569 4.340 -0.002 0.000 0.262 133 Q C -0.973 175.129 176.000 0.169 0.000 1.014 133 Q CA -0.374 55.502 55.803 0.121 0.000 0.885 133 Q CB 1.545 30.347 28.738 0.107 0.000 1.311 133 Q HN 0.571 nan 8.270 nan 0.000 0.461 134 H N 1.010 120.128 119.070 0.081 0.000 2.562 134 H HA 0.258 4.813 4.556 -0.002 0.000 0.230 134 H C -2.206 173.190 175.328 0.114 0.000 1.415 134 H CA -2.143 53.967 56.048 0.102 0.000 1.454 134 H CB 0.554 30.377 29.762 0.101 0.000 1.716 134 H HN 0.236 nan 8.280 nan 0.000 0.538 135 P HA -0.160 nan 4.420 nan 0.000 0.215 135 P C 1.673 179.051 177.300 0.129 0.000 1.157 135 P CA 2.372 65.574 63.100 0.170 0.000 0.868 135 P CB 0.070 31.869 31.700 0.166 0.000 0.788 136 T N -2.758 111.903 114.554 0.179 0.000 2.833 136 T HA -0.228 4.121 4.350 -0.002 0.000 0.269 136 T C 2.000 176.671 174.700 -0.049 0.000 1.054 136 T CA 1.374 63.528 62.100 0.090 0.000 1.135 136 T CB -1.021 67.931 68.868 0.139 0.000 0.869 136 T HN 0.007 nan 8.240 nan 0.000 0.466 137 Q N 1.532 121.179 119.800 -0.256 0.000 2.061 137 Q HA -0.096 4.244 4.340 -0.002 0.000 0.204 137 Q C 2.371 178.321 176.000 -0.083 0.000 0.984 137 Q CA 2.419 58.009 55.803 -0.354 0.000 0.846 137 Q CB -1.245 26.969 28.738 -0.875 0.000 0.902 137 Q HN 0.566 nan 8.270 nan 0.000 0.421 138 T N 0.588 115.122 114.554 -0.034 0.000 2.867 138 T HA -0.047 4.302 4.350 -0.002 0.000 0.268 138 T C 1.629 176.386 174.700 0.095 0.000 1.057 138 T CA 1.187 63.316 62.100 0.048 0.000 1.136 138 T CB -0.161 68.742 68.868 0.058 0.000 0.874 138 T HN 0.221 nan 8.240 nan 0.000 0.466 139 L N 0.824 122.102 121.223 0.091 0.000 2.109 139 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 139 L C 2.328 179.304 176.870 0.177 0.000 1.086 139 L CA 0.833 55.747 54.840 0.123 0.000 0.760 139 L CB -0.570 41.547 42.059 0.096 0.000 0.910 139 L HN 0.325 nan 8.230 nan 0.000 0.437 140 L N -3.228 118.086 121.223 0.152 0.000 2.156 140 L HA -0.007 4.332 4.340 -0.002 0.000 0.208 140 L C 1.810 178.820 176.870 0.233 0.000 1.095 140 L CA 1.396 56.375 54.840 0.231 0.000 0.770 140 L CB -0.828 41.317 42.059 0.144 0.000 0.914 140 L HN -0.000 nan 8.230 nan 0.000 0.439 141 D N 0.912 121.430 120.400 0.196 0.000 2.097 141 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 141 D C 2.376 178.798 176.300 0.203 0.000 0.989 141 D CA 1.691 55.831 54.000 0.232 0.000 0.827 141 D CB -0.275 40.696 40.800 0.284 0.000 0.966 141 D HN 0.388 nan 8.370 nan 0.000 0.456 142 L N -0.148 121.189 121.223 0.191 0.000 2.027 142 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 142 L C 2.443 179.459 176.870 0.243 0.000 1.074 142 L CA 0.854 55.798 54.840 0.173 0.000 0.745 142 L CB -0.432 41.721 42.059 0.157 0.000 0.898 142 L HN 0.025 nan 8.230 nan 0.000 0.433 143 F N 0.167 120.195 119.950 0.130 0.000 2.161 143 F HA -0.286 4.240 4.527 -0.002 0.000 0.300 143 F C 2.526 178.459 175.800 0.221 0.000 1.089 143 F CA 1.597 59.703 58.000 0.175 0.000 1.282 143 F CB 0.110 39.203 39.000 0.156 0.000 1.010 143 F HN -0.005 nan 8.300 nan 0.000 0.485 144 S N 1.153 116.830 115.700 -0.039 0.000 2.371 144 S HA -0.114 4.355 4.470 -0.002 0.000 0.224 144 S C 1.845 176.392 174.600 -0.089 0.000 1.029 144 S CA 1.327 59.459 58.200 -0.114 0.000 0.978 144 S CB -0.365 62.902 63.200 0.111 0.000 0.833 144 S HN 0.368 nan 8.310 nan 0.000 0.466 145 I N 0.466 121.041 120.570 0.008 0.000 2.069 145 I HA -0.281 3.888 4.170 -0.002 0.000 0.237 145 I C 2.267 178.366 176.117 -0.029 0.000 1.053 145 I CA 1.876 63.164 61.300 -0.020 0.000 1.311 145 I CB -0.543 37.474 38.000 0.028 0.000 1.030 145 I HN 0.289 nan 8.210 nan 0.000 0.398 146 Y N 1.549 121.813 120.300 -0.061 0.000 2.114 146 Y HA -0.372 4.177 4.550 -0.002 0.000 0.282 146 Y C 2.588 178.457 175.900 -0.052 0.000 1.165 146 Y CA 2.316 60.397 58.100 -0.032 0.000 1.148 146 Y CB -0.438 38.060 38.460 0.064 0.000 0.972 146 Y HN 0.221 nan 8.280 nan 0.000 0.504 147 E N -0.756 119.373 120.200 -0.118 0.000 2.049 147 E HA -0.275 4.074 4.350 -0.002 0.000 0.198 147 E C 2.062 178.482 176.600 -0.301 0.000 1.007 147 E CA 2.636 58.882 56.400 -0.256 0.000 0.809 147 E CB -0.233 29.252 29.700 -0.359 0.000 0.749 147 E HN 0.691 nan 8.360 nan 0.000 0.450 148 T N -2.018 112.342 114.554 -0.323 0.000 2.976 148 T HA -0.004 4.345 4.350 -0.002 0.000 0.257 148 T C 1.718 176.262 174.700 -0.260 0.000 1.051 148 T CA 0.308 62.196 62.100 -0.352 0.000 1.141 148 T CB 0.083 68.617 68.868 -0.556 0.000 0.881 148 T HN 0.025 nan 8.240 nan 0.000 0.461 149 Q N 0.945 120.610 119.800 -0.225 0.000 2.424 149 Q HA 0.283 4.622 4.340 -0.002 0.000 0.204 149 Q C 1.934 177.821 176.000 -0.189 0.000 0.933 149 Q CA 0.821 56.523 55.803 -0.168 0.000 0.929 149 Q CB -0.138 28.529 28.738 -0.117 0.000 1.037 149 Q HN 0.798 nan 8.270 nan 0.000 0.511 150 G N 2.118 110.733 108.800 -0.307 0.000 2.162 150 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 150 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 150 G C 0.183 174.913 174.900 -0.283 0.000 0.976 150 G CA 0.752 45.616 45.100 -0.392 0.000 0.655 150 G HN 0.476 nan 8.290 nan 0.000 0.533 151 R N -2.637 117.785 120.500 -0.130 0.000 2.752 151 R HA 0.697 5.036 4.340 -0.002 0.000 0.277 151 R C 0.044 176.370 176.300 0.043 0.000 1.024 151 R CA -0.898 55.247 56.100 0.074 0.000 0.866 151 R CB 0.133 30.454 30.300 0.035 0.000 1.278 151 R HN 0.131 nan 8.270 nan 0.000 0.473 152 L N -0.550 120.640 121.223 -0.055 0.000 2.920 152 L HA 0.352 4.691 4.340 -0.002 0.000 0.257 152 L C -0.435 176.293 176.870 -0.236 0.000 1.150 152 L CA -0.215 54.414 54.840 -0.353 0.000 0.959 152 L CB 0.488 41.888 42.059 -1.099 0.000 1.321 152 L HN 0.558 nan 8.230 nan 0.000 0.555 153 D N 1.167 121.564 120.400 -0.005 0.000 2.283 153 D HA 0.139 4.778 4.640 -0.002 0.000 0.248 153 D C 0.032 176.366 176.300 0.058 0.000 1.072 153 D CA -0.209 53.852 54.000 0.102 0.000 0.929 153 D CB 0.806 41.695 40.800 0.147 0.000 1.182 153 D HN 0.020 nan 8.370 nan 0.000 0.433 154 N N 0.765 119.503 118.700 0.063 0.000 2.714 154 N HA -0.187 4.552 4.740 -0.002 0.000 0.253 154 N C -0.837 174.692 175.510 0.031 0.000 1.024 154 N CA 0.547 53.620 53.050 0.038 0.000 0.726 154 N CB -1.076 37.429 38.487 0.031 0.000 0.908 154 N HN 0.420 nan 8.380 nan 0.000 0.542 155 L N 0.371 121.622 121.223 0.047 0.000 2.346 155 L HA 0.390 4.729 4.340 -0.002 0.000 0.274 155 L C 0.368 177.289 176.870 0.086 0.000 1.007 155 L CA -0.836 54.031 54.840 0.045 0.000 0.818 155 L CB 1.431 43.514 42.059 0.039 0.000 1.284 155 L HN -0.059 nan 8.230 nan 0.000 0.424 156 N N 3.620 122.358 118.700 0.064 0.000 2.408 156 N HA 0.373 5.112 4.740 -0.002 0.000 0.257 156 N C -0.734 174.807 175.510 0.052 0.000 1.064 156 N CA -0.213 52.905 53.050 0.114 0.000 0.952 156 N CB 1.134 39.645 38.487 0.039 0.000 1.093 156 N HN 0.307 nan 8.380 nan 0.000 0.490 157 I N 1.201 121.881 120.570 0.183 0.000 2.404 157 I HA 0.476 4.645 4.170 -0.002 0.000 0.293 157 I C 0.338 176.413 176.117 -0.069 0.000 0.992 157 I CA -1.204 60.076 61.300 -0.034 0.000 1.149 157 I CB 0.983 38.907 38.000 -0.128 0.000 1.315 157 I HN 0.287 nan 8.210 nan 0.000 0.446 158 A N 6.523 129.201 122.820 -0.237 0.000 2.324 158 A HA 0.840 5.159 4.320 -0.002 0.000 0.330 158 A C -1.199 176.233 177.584 -0.253 0.000 1.165 158 A CA -0.360 51.608 52.037 -0.115 0.000 0.813 158 A CB 0.662 19.608 19.000 -0.090 0.000 1.197 158 A HN 0.507 nan 8.150 nan 0.000 0.484 159 F N 1.643 121.756 119.950 0.272 0.000 2.467 159 F HA 0.548 5.074 4.527 -0.002 0.000 0.336 159 F C -0.033 175.917 175.800 0.249 0.000 1.123 159 F CA -0.609 57.535 58.000 0.240 0.000 0.964 159 F CB 2.346 41.460 39.000 0.190 0.000 1.136 159 F HN 0.305 nan 8.300 nan 0.000 0.447 160 V N 2.421 122.556 119.914 0.368 0.000 2.680 160 V HA 0.929 5.048 4.120 -0.002 0.000 0.309 160 V C 0.315 176.550 176.094 0.234 0.000 1.052 160 V CA -0.073 62.412 62.300 0.309 0.000 0.908 160 V CB 1.139 33.114 31.823 0.253 0.000 1.001 160 V HN 1.080 nan 8.190 nan 0.000 0.431 161 G N 3.895 112.823 108.800 0.214 0.000 2.715 161 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.221 161 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.221 161 G C -0.511 174.364 174.900 -0.041 0.000 1.204 161 G CA 0.147 45.284 45.100 0.062 0.000 1.063 161 G HN 0.815 nan 8.290 nan 0.000 0.586 162 D N 1.993 122.388 120.400 -0.010 0.000 2.522 162 D HA 0.504 5.143 4.640 -0.002 0.000 0.218 162 D C 1.833 178.117 176.300 -0.027 0.000 1.149 162 D CA -0.278 53.722 54.000 0.001 0.000 0.981 162 D CB -0.295 40.529 40.800 0.040 0.000 1.041 162 D HN 0.405 nan 8.370 nan 0.000 0.518 163 L N 2.177 123.361 121.223 -0.065 0.000 2.492 163 L HA 0.055 4.394 4.340 -0.002 0.000 0.223 163 L C 2.234 179.039 176.870 -0.110 0.000 1.132 163 L CA 0.315 55.069 54.840 -0.143 0.000 0.850 163 L CB -0.095 41.826 42.059 -0.230 0.000 0.966 163 L HN 0.279 nan 8.230 nan 0.000 0.454 164 K N 0.437 120.759 120.400 -0.131 0.000 2.076 164 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 164 K C 1.321 177.717 176.600 -0.340 0.000 1.051 164 K CA 1.328 57.437 56.287 -0.296 0.000 0.949 164 K CB 0.103 32.304 32.500 -0.499 0.000 0.726 164 K HN 0.197 nan 8.250 nan 0.000 0.443 165 Y N -0.469 119.848 120.300 0.028 0.000 2.481 165 Y HA 0.310 4.859 4.550 -0.001 0.000 0.247 165 Y C 0.709 176.534 175.900 -0.125 0.000 1.151 165 Y CA -0.431 57.673 58.100 0.006 0.000 1.238 165 Y CB 0.947 39.405 38.460 -0.005 0.000 1.179 165 Y HN -0.008 nan 8.280 nan 0.000 0.524 166 G N 0.732 109.426 108.800 -0.176 0.000 2.444 166 G HA2 0.171 4.130 3.960 -0.002 0.000 0.303 166 G HA3 0.171 4.130 3.960 -0.002 0.000 0.303 166 G C 1.095 175.621 174.900 -0.622 0.000 1.032 166 G CA -0.277 44.655 45.100 -0.280 0.000 1.137 166 G HN 0.196 nan 8.290 nan 0.000 0.430 167 R N 1.543 121.856 120.500 -0.312 0.000 2.091 167 R HA -0.173 4.166 4.340 -0.002 0.000 0.238 167 R C 2.915 179.115 176.300 -0.166 0.000 1.136 167 R CA 2.700 58.675 56.100 -0.209 0.000 0.959 167 R CB -1.460 28.849 30.300 0.014 0.000 0.856 167 R HN 0.835 nan 8.270 nan 0.000 0.437 168 T N -1.783 112.716 114.554 -0.092 0.000 2.867 168 T HA -0.027 4.322 4.350 -0.002 0.000 0.268 168 T C 2.036 176.609 174.700 -0.212 0.000 1.057 168 T CA 1.422 63.495 62.100 -0.045 0.000 1.136 168 T CB -0.531 68.399 68.868 0.103 0.000 0.874 168 T HN 0.227 nan 8.240 nan 0.000 0.466 169 V N 1.748 121.466 119.914 -0.326 0.000 2.307 169 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 169 V C 2.556 178.357 176.094 -0.488 0.000 1.045 169 V CA 2.000 63.979 62.300 -0.535 0.000 1.024 169 V CB -0.864 30.656 31.823 -0.505 0.000 0.651 169 V HN 0.691 nan 8.190 nan 0.000 0.449 170 H N 0.520 119.384 119.070 -0.344 0.000 2.319 170 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 170 H C 2.496 177.705 175.328 -0.199 0.000 1.092 170 H CA 1.529 57.399 56.048 -0.297 0.000 1.302 170 H CB -0.082 29.575 29.762 -0.175 0.000 1.373 170 H HN 0.576 nan 8.280 nan 0.000 0.497 171 S N 0.844 116.541 115.700 -0.006 0.000 2.406 171 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 171 S C 2.094 176.688 174.600 -0.011 0.000 1.020 171 S CA 0.718 58.929 58.200 0.019 0.000 0.965 171 S CB -0.312 62.916 63.200 0.048 0.000 0.798 171 S HN 0.172 nan 8.310 nan 0.000 0.488 172 L N 2.151 123.312 121.223 -0.103 0.000 2.093 172 L HA 0.257 4.596 4.340 -0.002 0.000 0.208 172 L C 2.573 179.408 176.870 -0.057 0.000 1.085 172 L CA 1.421 56.210 54.840 -0.085 0.000 0.755 172 L CB -1.239 40.688 42.059 -0.219 0.000 0.904 172 L HN 0.331 nan 8.230 nan 0.000 0.435 173 A N -1.151 121.524 122.820 -0.243 0.000 1.898 173 A HA -0.236 4.083 4.320 -0.002 0.000 0.216 173 A C 2.204 179.862 177.584 0.124 0.000 1.181 173 A CA 1.743 53.642 52.037 -0.230 0.000 0.620 173 A CB -0.499 18.245 19.000 -0.427 0.000 0.819 173 A HN 0.608 nan 8.150 nan 0.000 0.442 174 Q N -0.640 119.200 119.800 0.066 0.000 2.046 174 Q HA -0.046 4.293 4.340 -0.002 0.000 0.200 174 Q C 2.480 178.587 176.000 0.178 0.000 0.975 174 Q CA 1.323 57.197 55.803 0.119 0.000 0.836 174 Q CB -0.397 28.386 28.738 0.076 0.000 0.896 174 Q HN 0.668 nan 8.270 nan 0.000 0.428 175 A N 1.005 123.930 122.820 0.175 0.000 1.851 175 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 175 A C 2.061 179.878 177.584 0.389 0.000 1.195 175 A CA 1.385 53.566 52.037 0.239 0.000 0.622 175 A CB -0.925 18.201 19.000 0.209 0.000 0.831 175 A HN 0.326 nan 8.150 nan 0.000 0.444 176 L N -0.715 120.746 121.223 0.397 0.000 2.191 176 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 176 L C 2.952 180.152 176.870 0.550 0.000 1.103 176 L CA 0.764 55.913 54.840 0.515 0.000 0.769 176 L CB -0.446 41.920 42.059 0.512 0.000 0.908 176 L HN 0.466 nan 8.230 nan 0.000 0.438 177 A N 0.019 123.117 122.820 0.463 0.000 2.070 177 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 177 A C 2.204 179.905 177.584 0.196 0.000 1.159 177 A CA 1.288 53.506 52.037 0.301 0.000 0.656 177 A CB -0.288 18.866 19.000 0.257 0.000 0.800 177 A HN 0.356 nan 8.150 nan 0.000 0.453 178 K N -1.465 119.044 120.400 0.183 0.000 2.439 178 K HA 0.059 4.378 4.320 -0.002 0.000 0.197 178 K C -0.305 176.186 176.600 -0.182 0.000 1.041 178 K CA 0.283 56.555 56.287 -0.025 0.000 0.970 178 K CB -0.095 32.337 32.500 -0.114 0.000 0.773 178 K HN 0.505 nan 8.250 nan 0.000 0.479 179 F N 0.954 120.957 119.950 0.088 0.000 2.362 179 F HA 0.185 4.711 4.527 -0.002 0.000 0.340 179 F C 0.665 176.495 175.800 0.050 0.000 1.088 179 F CA -0.861 57.184 58.000 0.075 0.000 1.096 179 F CB 0.644 39.703 39.000 0.099 0.000 1.486 179 F HN -0.184 nan 8.300 nan 0.000 0.500 180 D N -0.372 120.181 120.400 0.255 0.000 2.278 180 D HA 0.400 5.039 4.640 -0.002 0.000 0.245 180 D C 0.684 177.040 176.300 0.093 0.000 1.052 180 D CA 0.432 54.507 54.000 0.125 0.000 0.834 180 D CB 1.597 42.453 40.800 0.093 0.000 1.194 180 D HN 0.736 nan 8.370 nan 0.000 0.481 181 G N 1.519 110.338 108.800 0.032 0.000 2.176 181 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 181 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 181 G C 0.535 175.422 174.900 -0.021 0.000 0.979 181 G CA -0.069 45.031 45.100 0.000 0.000 0.641 181 G HN 0.623 nan 8.290 nan 0.000 0.530 182 C N 1.011 120.296 119.300 -0.025 0.000 2.653 182 C HA 0.532 4.991 4.460 -0.002 0.000 0.421 182 C C 0.902 175.764 174.990 -0.213 0.000 1.334 182 C CA 0.572 59.562 59.018 -0.046 0.000 1.885 182 C CB 0.488 28.251 27.740 0.039 0.000 2.645 182 C HN 0.711 nan 8.230 nan 0.000 0.601 183 K N 4.064 124.402 120.400 -0.103 0.000 2.450 183 K HA 0.541 4.860 4.320 -0.002 0.000 0.257 183 K C -1.030 175.574 176.600 0.006 0.000 0.953 183 K CA -0.193 55.991 56.287 -0.171 0.000 0.844 183 K CB 0.449 32.884 32.500 -0.108 0.000 1.103 183 K HN 0.614 nan 8.250 nan 0.000 0.429 184 F N 2.856 122.771 119.950 -0.059 0.000 2.371 184 F HA 0.325 4.851 4.527 -0.001 0.000 0.329 184 F C 0.770 176.342 175.800 -0.379 0.000 1.107 184 F CA -0.950 57.039 58.000 -0.018 0.000 1.137 184 F CB 1.010 40.090 39.000 0.134 0.000 1.214 184 F HN 0.433 nan 8.300 nan 0.000 0.536 185 H N 2.380 121.509 119.070 0.099 0.000 2.744 185 H HA 0.287 4.842 4.556 -0.002 0.000 0.339 185 H C -1.384 174.135 175.328 0.318 0.000 1.004 185 H CA -0.784 55.337 56.048 0.122 0.000 1.257 185 H CB 1.685 31.430 29.762 -0.028 0.000 1.552 185 H HN 0.320 nan 8.280 nan 0.000 0.522 186 F N 2.891 123.168 119.950 0.544 0.000 2.436 186 F HA 0.406 4.933 4.527 -0.001 0.000 0.340 186 F C 0.080 176.113 175.800 0.387 0.000 1.113 186 F CA -1.213 57.030 58.000 0.405 0.000 1.022 186 F CB 1.061 40.231 39.000 0.283 0.000 1.128 186 F HN 0.332 nan 8.300 nan 0.000 0.466 187 I N 3.173 124.071 120.570 0.547 0.000 2.493 187 I HA 0.695 4.864 4.170 -0.002 0.000 0.279 187 I C -0.368 176.074 176.117 0.542 0.000 1.045 187 I CA -0.137 61.463 61.300 0.500 0.000 1.106 187 I CB 1.274 39.517 38.000 0.405 0.000 1.216 187 I HN 0.675 nan 8.210 nan 0.000 0.459 188 A N 6.270 129.380 122.820 0.483 0.000 2.609 188 A HA 0.983 5.302 4.320 -0.002 0.000 0.291 188 A C -3.007 174.617 177.584 0.067 0.000 1.096 188 A CA -1.432 50.639 52.037 0.056 0.000 0.684 188 A CB 1.308 20.299 19.000 -0.016 0.000 1.282 188 A HN 0.313 nan 8.150 nan 0.000 0.412 189 P HA 0.255 nan 4.420 nan 0.000 0.272 189 P C -0.266 177.029 177.300 -0.008 0.000 1.240 189 P CA -0.155 62.918 63.100 -0.045 0.000 0.791 189 P CB 0.486 32.051 31.700 -0.225 0.000 0.978 190 D N 0.908 121.313 120.400 0.008 0.000 2.116 190 D HA -0.208 4.431 4.640 -0.002 0.000 0.193 190 D C 1.969 178.273 176.300 0.006 0.000 0.998 190 D CA 2.083 56.090 54.000 0.011 0.000 0.836 190 D CB -1.240 39.563 40.800 0.006 0.000 0.951 190 D HN 0.398 nan 8.370 nan 0.000 0.449 191 A N 0.458 123.271 122.820 -0.012 0.000 1.971 191 A HA -0.182 4.137 4.320 -0.002 0.000 0.222 191 A C 1.913 179.587 177.584 0.149 0.000 1.182 191 A CA 1.340 53.422 52.037 0.074 0.000 0.649 191 A CB -0.629 18.388 19.000 0.028 0.000 0.818 191 A HN 0.345 nan 8.150 nan 0.000 0.458 192 L N -1.173 120.106 121.223 0.092 0.000 3.218 192 L HA 0.391 4.730 4.340 -0.002 0.000 0.279 192 L C 0.783 177.626 176.870 -0.045 0.000 1.287 192 L CA -0.358 54.517 54.840 0.059 0.000 1.024 192 L CB -0.053 42.071 42.059 0.109 0.000 1.409 192 L HN 0.355 nan 8.230 nan 0.000 0.580 193 A N 0.544 123.334 122.820 -0.050 0.000 2.492 193 A HA 0.213 4.532 4.320 -0.002 0.000 0.236 193 A C 0.256 177.724 177.584 -0.194 0.000 1.078 193 A CA -0.243 51.744 52.037 -0.083 0.000 0.773 193 A CB 0.191 19.167 19.000 -0.040 0.000 1.023 193 A HN 0.318 nan 8.150 nan 0.000 0.504 194 M N 1.541 120.950 119.600 -0.318 0.000 2.248 194 M HA 0.250 4.729 4.480 -0.002 0.000 0.345 194 M C -2.192 173.869 176.300 -0.399 0.000 1.243 194 M CA -1.424 53.580 55.300 -0.494 0.000 1.090 194 M CB -0.123 31.921 32.600 -0.926 0.000 1.683 194 M HN 0.308 nan 8.290 nan 0.000 0.450 195 P HA 0.053 nan 4.420 nan 0.000 0.267 195 P C -0.219 176.869 177.300 -0.353 0.000 1.205 195 P CA -0.014 62.862 63.100 -0.374 0.000 0.765 195 P CB 0.464 31.884 31.700 -0.466 0.000 0.828 196 E N 2.745 122.842 120.200 -0.171 0.000 2.172 196 E HA -0.326 4.023 4.350 -0.002 0.000 0.213 196 E C 1.683 178.219 176.600 -0.106 0.000 1.051 196 E CA 2.259 58.600 56.400 -0.100 0.000 0.860 196 E CB -1.741 27.949 29.700 -0.017 0.000 0.755 196 E HN 0.740 nan 8.360 nan 0.000 0.462 197 Y N 0.218 120.428 120.300 -0.150 0.000 2.293 197 Y HA -0.051 4.498 4.550 -0.002 0.000 0.291 197 Y C 1.951 177.761 175.900 -0.149 0.000 1.137 197 Y CA 0.865 58.886 58.100 -0.130 0.000 1.202 197 Y CB -0.188 38.195 38.460 -0.128 0.000 0.990 197 Y HN -0.053 nan 8.280 nan 0.000 0.537 198 I N 0.497 120.499 120.570 -0.947 0.000 2.252 198 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 198 I C 2.442 178.340 176.117 -0.365 0.000 1.102 198 I CA 1.171 62.029 61.300 -0.737 0.000 1.385 198 I CB -1.435 36.058 38.000 -0.845 0.000 1.064 198 I HN 0.456 nan 8.210 nan 0.000 0.414 199 C N 0.896 119.976 119.300 -0.367 0.000 2.425 199 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 199 C C 2.425 177.380 174.990 -0.058 0.000 1.280 199 C CA 0.475 59.289 59.018 -0.339 0.000 1.744 199 C CB -1.020 26.485 27.740 -0.391 0.000 1.989 199 C HN 0.495 nan 8.230 nan 0.000 0.491 200 D N 0.574 120.954 120.400 -0.033 0.000 2.117 200 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 200 D C 2.073 178.402 176.300 0.048 0.000 0.987 200 D CA 1.324 55.347 54.000 0.038 0.000 0.829 200 D CB -0.578 40.244 40.800 0.038 0.000 0.961 200 D HN 0.657 nan 8.370 nan 0.000 0.460 201 E N 0.148 120.359 120.200 0.018 0.000 2.153 201 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 201 E C 2.092 178.734 176.600 0.069 0.000 0.988 201 E CA 0.492 56.914 56.400 0.038 0.000 0.811 201 E CB -0.031 29.682 29.700 0.021 0.000 0.746 201 E HN 0.240 nan 8.360 nan 0.000 0.466 202 L N 0.668 121.945 121.223 0.092 0.000 2.156 202 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 202 L C 2.031 179.011 176.870 0.183 0.000 1.095 202 L CA 0.628 55.571 54.840 0.173 0.000 0.770 202 L CB -0.273 41.950 42.059 0.274 0.000 0.914 202 L HN 0.107 nan 8.230 nan 0.000 0.439 203 D N 0.474 120.995 120.400 0.201 0.000 2.077 203 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 203 D C 2.043 178.386 176.300 0.071 0.000 0.986 203 D CA 1.132 55.216 54.000 0.141 0.000 0.829 203 D CB -0.071 40.813 40.800 0.141 0.000 0.983 203 D HN 0.289 nan 8.370 nan 0.000 0.453 204 E N 0.166 120.404 120.200 0.065 0.000 2.108 204 E HA -0.261 4.088 4.350 -0.002 0.000 0.203 204 E C 1.735 178.357 176.600 0.037 0.000 1.022 204 E CA 1.190 57.616 56.400 0.043 0.000 0.823 204 E CB -0.091 29.634 29.700 0.043 0.000 0.744 204 E HN 0.141 nan 8.360 nan 0.000 0.456 205 Q N -0.170 119.659 119.800 0.049 0.000 2.415 205 Q HA 0.031 4.370 4.340 -0.002 0.000 0.206 205 Q C -0.143 175.871 176.000 0.022 0.000 0.946 205 Q CA 0.770 56.596 55.803 0.040 0.000 0.951 205 Q CB -0.443 28.331 28.738 0.060 0.000 1.026 205 Q HN 0.409 nan 8.270 nan 0.000 0.510 206 N N 0.180 118.889 118.700 0.015 0.000 2.696 206 N HA -0.202 4.537 4.740 -0.002 0.000 0.256 206 N C -0.496 174.990 175.510 -0.041 0.000 1.031 206 N CA 1.169 54.212 53.050 -0.013 0.000 0.730 206 N CB -2.263 36.216 38.487 -0.014 0.000 0.894 206 N HN 0.371 nan 8.380 nan 0.000 0.544 207 I N 0.600 121.142 120.570 -0.046 0.000 2.468 207 I HA 0.314 4.483 4.170 -0.002 0.000 0.285 207 I C 0.160 176.185 176.117 -0.153 0.000 1.039 207 I CA -0.773 60.454 61.300 -0.123 0.000 1.074 207 I CB 2.070 39.976 38.000 -0.156 0.000 1.228 207 I HN 0.419 nan 8.210 nan 0.000 0.436 208 S N 6.210 121.772 115.700 -0.230 0.000 2.533 208 S HA 0.330 4.799 4.470 -0.002 0.000 0.282 208 S C -0.718 173.719 174.600 -0.271 0.000 1.304 208 S CA -0.238 57.783 58.200 -0.298 0.000 1.063 208 S CB 0.084 63.137 63.200 -0.246 0.000 0.881 208 S HN 0.494 nan 8.310 nan 0.000 0.493 209 Y N -0.756 119.420 120.300 -0.206 0.000 2.576 209 Y HA 0.903 5.452 4.550 -0.001 0.000 0.346 209 Y C -0.486 175.247 175.900 -0.279 0.000 1.018 209 Y CA -1.598 56.312 58.100 -0.318 0.000 1.050 209 Y CB 1.195 39.509 38.460 -0.243 0.000 1.280 209 Y HN 0.767 nan 8.280 nan 0.000 0.474 210 A N 0.679 123.399 122.820 -0.167 0.000 2.604 210 A HA 0.681 5.000 4.320 -0.002 0.000 0.295 210 A C -1.264 176.267 177.584 -0.087 0.000 1.067 210 A CA -0.863 51.090 52.037 -0.141 0.000 0.683 210 A CB 1.249 20.066 19.000 -0.305 0.000 1.281 210 A HN 0.744 nan 8.150 nan 0.000 0.407 211 T N 1.715 116.210 114.554 -0.098 0.000 2.845 211 T HA 0.613 4.962 4.350 -0.002 0.000 0.288 211 T C -1.142 173.427 174.700 -0.219 0.000 0.980 211 T CA 0.532 62.677 62.100 0.076 0.000 1.071 211 T CB 0.072 69.022 68.868 0.138 0.000 0.941 211 T HN 0.367 nan 8.240 nan 0.000 0.487 212 Y N -0.094 120.318 120.300 0.187 0.000 2.536 212 Y HA 0.554 5.102 4.550 -0.002 0.000 0.347 212 Y C 1.044 177.024 175.900 0.133 0.000 1.000 212 Y CA -1.319 56.864 58.100 0.139 0.000 1.051 212 Y CB 1.381 39.922 38.460 0.134 0.000 1.259 212 Y HN 0.682 nan 8.280 nan 0.000 0.468 213 A N 1.187 124.140 122.820 0.222 0.000 2.015 213 A HA 0.105 4.424 4.320 -0.002 0.000 0.219 213 A C 0.565 178.186 177.584 0.062 0.000 1.163 213 A CA 1.581 53.695 52.037 0.128 0.000 0.646 213 A CB -0.459 18.587 19.000 0.077 0.000 0.806 213 A HN 0.645 nan 8.150 nan 0.000 0.448 214 S N -3.088 112.660 115.700 0.080 0.000 2.596 214 S HA 0.611 5.080 4.470 -0.002 0.000 0.270 214 S C 0.425 175.026 174.600 0.001 0.000 1.155 214 S CA -0.410 57.771 58.200 -0.032 0.000 0.827 214 S CB 0.643 63.813 63.200 -0.050 0.000 1.130 214 S HN 0.023 nan 8.310 nan 0.000 0.467 215 I N 1.461 122.003 120.570 -0.048 0.000 2.193 215 I HA -0.118 4.051 4.170 -0.002 0.000 0.240 215 I C 2.544 178.628 176.117 -0.055 0.000 1.084 215 I CA 1.354 62.635 61.300 -0.033 0.000 1.365 215 I CB -0.255 37.725 38.000 -0.033 0.000 1.064 215 I HN 0.810 nan 8.210 nan 0.000 0.410 216 E N 0.911 121.083 120.200 -0.047 0.000 2.204 216 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 216 E C 1.787 178.370 176.600 -0.029 0.000 0.989 216 E CA 0.939 57.319 56.400 -0.034 0.000 0.824 216 E CB -0.690 29.000 29.700 -0.015 0.000 0.756 216 E HN 0.594 nan 8.360 nan 0.000 0.477 217 E N 1.179 121.364 120.200 -0.025 0.000 2.147 217 E HA -0.195 4.154 4.350 -0.002 0.000 0.199 217 E C 2.010 178.551 176.600 -0.098 0.000 1.005 217 E CA 2.275 58.663 56.400 -0.019 0.000 0.810 217 E CB 0.165 29.893 29.700 0.047 0.000 0.736 217 E HN 0.284 nan 8.360 nan 0.000 0.460 218 V N -3.615 116.192 119.914 -0.178 0.000 3.661 218 V HA 0.092 4.211 4.120 -0.002 0.000 0.271 218 V C 1.968 177.905 176.094 -0.261 0.000 1.315 218 V CA 0.231 62.341 62.300 -0.316 0.000 1.072 218 V CB 0.446 31.951 31.823 -0.530 0.000 0.830 218 V HN 0.045 nan 8.190 nan 0.000 0.443 219 V N 1.215 121.023 119.914 -0.177 0.000 2.250 219 V HA -0.181 3.938 4.120 -0.002 0.000 0.250 219 V C 0.543 176.539 176.094 -0.162 0.000 1.060 219 V CA 3.248 65.447 62.300 -0.168 0.000 1.030 219 V CB -1.977 29.768 31.823 -0.131 0.000 0.643 219 V HN 0.487 nan 8.190 nan 0.000 0.445 220 P HA -0.175 nan 4.420 nan 0.000 0.218 220 P C 1.111 178.337 177.300 -0.123 0.000 1.152 220 P CA 1.523 64.564 63.100 -0.100 0.000 0.857 220 P CB -0.029 31.614 31.700 -0.095 0.000 0.787 221 E N -1.780 118.319 120.200 -0.168 0.000 2.569 221 E HA 0.209 4.558 4.350 -0.002 0.000 0.205 221 E C 0.161 176.624 176.600 -0.227 0.000 1.006 221 E CA -0.301 56.001 56.400 -0.165 0.000 0.985 221 E CB 0.062 29.675 29.700 -0.144 0.000 1.060 221 E HN 0.245 nan 8.360 nan 0.000 0.460 222 I N 0.748 121.176 120.570 -0.237 0.000 2.530 222 I HA 0.156 4.325 4.170 -0.002 0.000 0.297 222 I C 0.891 176.910 176.117 -0.163 0.000 1.011 222 I CA -0.340 60.803 61.300 -0.261 0.000 1.107 222 I CB 1.933 39.744 38.000 -0.316 0.000 1.285 222 I HN -0.236 nan 8.210 nan 0.000 0.436 223 D N 3.248 123.570 120.400 -0.129 0.000 2.431 223 D HA 0.194 4.833 4.640 -0.002 0.000 0.227 223 D C -0.371 175.875 176.300 -0.090 0.000 1.030 223 D CA 0.990 54.934 54.000 -0.092 0.000 0.897 223 D CB 0.976 41.737 40.800 -0.065 0.000 1.058 223 D HN 0.139 nan 8.370 nan 0.000 0.500 224 V N 1.980 121.837 119.914 -0.096 0.000 2.569 224 V HA 0.287 4.406 4.120 -0.002 0.000 0.301 224 V C -0.648 175.389 176.094 -0.094 0.000 1.044 224 V CA -0.686 61.568 62.300 -0.076 0.000 0.874 224 V CB 3.056 34.844 31.823 -0.057 0.000 1.002 224 V HN 0.016 nan 8.190 nan 0.000 0.424 225 L N 5.306 126.501 121.223 -0.048 0.000 2.283 225 L HA 0.517 4.856 4.340 -0.002 0.000 0.281 225 L C -1.308 175.584 176.870 0.035 0.000 1.033 225 L CA -0.631 54.193 54.840 -0.028 0.000 0.848 225 L CB 0.677 42.723 42.059 -0.020 0.000 1.226 225 L HN 0.755 nan 8.230 nan 0.000 0.429 226 Y N 5.743 125.987 120.300 -0.093 0.000 2.404 226 Y HA 0.344 4.893 4.550 -0.002 0.000 0.344 226 Y C -0.012 175.907 175.900 0.032 0.000 0.970 226 Y CA -0.645 57.446 58.100 -0.016 0.000 1.180 226 Y CB 0.671 39.118 38.460 -0.021 0.000 1.138 226 Y HN 0.445 nan 8.280 nan 0.000 0.510 227 M N 4.866 124.390 119.600 -0.125 0.000 2.314 227 M HA 0.347 4.826 4.480 -0.002 0.000 0.342 227 M C 0.196 176.255 176.300 -0.401 0.000 1.171 227 M CA -0.335 54.889 55.300 -0.126 0.000 1.098 227 M CB 1.332 33.889 32.600 -0.070 0.000 1.559 227 M HN 0.680 nan 8.290 nan 0.000 0.459 228 T N -0.238 114.183 114.554 -0.223 0.000 2.926 228 T HA 0.676 5.025 4.350 -0.002 0.000 0.289 228 T C -0.148 174.446 174.700 -0.177 0.000 1.054 228 T CA -1.180 60.765 62.100 -0.259 0.000 1.015 228 T CB 1.425 70.280 68.868 -0.022 0.000 1.167 228 T HN 0.630 nan 8.240 nan 0.000 0.526 229 R N 0.720 121.174 120.500 -0.076 0.000 2.316 229 R HA 0.477 4.816 4.340 -0.002 0.000 0.314 229 R C -0.565 175.766 176.300 0.052 0.000 1.069 229 R CA -0.600 55.536 56.100 0.061 0.000 0.959 229 R CB 0.516 30.867 30.300 0.085 0.000 0.987 229 R HN 0.447 nan 8.270 nan 0.000 0.446 230 V N 4.068 124.034 119.914 0.087 0.000 2.219 230 V HA 0.043 4.162 4.120 -0.002 0.000 0.267 230 V C 0.216 176.386 176.094 0.127 0.000 1.266 230 V CA -0.646 61.704 62.300 0.084 0.000 1.270 230 V CB 0.215 32.094 31.823 0.094 0.000 1.356 230 V HN 0.640 nan 8.190 nan 0.000 0.490 231 Q N 2.004 121.828 119.800 0.041 0.000 2.283 231 Q HA 0.046 4.385 4.340 -0.002 0.000 0.301 231 Q C 1.558 177.516 176.000 -0.071 0.000 1.063 231 Q CA 0.739 56.535 55.803 -0.011 0.000 0.952 231 Q CB 0.516 29.213 28.738 -0.067 0.000 1.166 231 Q HN 0.721 nan 8.270 nan 0.000 0.381 232 K N 3.268 123.571 120.400 -0.162 0.000 2.362 232 K HA -0.137 4.182 4.320 -0.002 0.000 0.200 232 K C 1.488 177.912 176.600 -0.293 0.000 1.046 232 K CA 1.460 57.506 56.287 -0.402 0.000 0.952 232 K CB -0.123 31.869 32.500 -0.847 0.000 0.753 232 K HN 0.548 nan 8.250 nan 0.000 0.466 233 E N 0.089 120.148 120.200 -0.236 0.000 2.267 233 E HA -0.115 4.234 4.350 -0.002 0.000 0.197 233 E C 2.527 178.967 176.600 -0.266 0.000 0.998 233 E CA 1.482 57.757 56.400 -0.208 0.000 0.830 233 E CB -0.598 28.998 29.700 -0.173 0.000 0.751 233 E HN 0.678 nan 8.360 nan 0.000 0.491 234 R N 0.814 121.062 120.500 -0.419 0.000 2.126 234 R HA -0.051 4.288 4.340 -0.002 0.000 0.224 234 R C 1.208 177.220 176.300 -0.480 0.000 1.128 234 R CA 2.024 57.724 56.100 -0.668 0.000 0.895 234 R CB -1.601 27.873 30.300 -1.377 0.000 0.817 234 R HN 0.235 nan 8.270 nan 0.000 0.435 235 F N -1.146 118.845 119.950 0.069 0.000 2.629 235 F HA 0.481 5.007 4.527 -0.002 0.000 0.386 235 F C 0.449 176.289 175.800 0.066 0.000 1.135 235 F CA -1.357 56.688 58.000 0.075 0.000 1.116 235 F CB 0.200 39.266 39.000 0.110 0.000 1.426 235 F HN 0.224 nan 8.300 nan 0.000 0.501 236 D N 0.543 121.124 120.400 0.301 0.000 2.382 236 D HA -0.003 4.636 4.640 -0.002 0.000 0.240 236 D C 1.041 177.474 176.300 0.222 0.000 1.146 236 D CA 0.202 54.314 54.000 0.188 0.000 0.897 236 D CB 1.091 41.981 40.800 0.151 0.000 1.197 236 D HN 0.609 nan 8.370 nan 0.000 0.432 237 E N 0.503 120.785 120.200 0.138 0.000 2.097 237 E HA -0.216 4.133 4.350 -0.002 0.000 0.196 237 E C 1.740 178.457 176.600 0.195 0.000 1.000 237 E CA 2.484 58.965 56.400 0.137 0.000 0.804 237 E CB -0.229 29.510 29.700 0.065 0.000 0.740 237 E HN 0.695 nan 8.360 nan 0.000 0.454 238 T N -1.479 113.178 114.554 0.171 0.000 2.746 238 T HA -0.160 4.189 4.350 -0.002 0.000 0.267 238 T C 1.743 176.622 174.700 0.298 0.000 1.039 238 T CA 1.411 63.630 62.100 0.198 0.000 1.142 238 T CB -0.358 68.627 68.868 0.196 0.000 0.866 238 T HN 0.190 nan 8.240 nan 0.000 0.444 239 E N 0.111 120.470 120.200 0.266 0.000 2.015 239 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 239 E C 1.957 178.722 176.600 0.275 0.000 0.991 239 E CA 1.209 57.735 56.400 0.210 0.000 0.802 239 E CB -0.365 29.383 29.700 0.081 0.000 0.759 239 E HN 0.612 nan 8.360 nan 0.000 0.447 240 Y N 2.228 122.714 120.300 0.309 0.000 2.040 240 Y HA -0.367 4.183 4.550 -0.001 0.000 0.275 240 Y C 2.517 178.535 175.900 0.196 0.000 1.171 240 Y CA 2.094 60.392 58.100 0.330 0.000 1.123 240 Y CB -0.188 38.423 38.460 0.252 0.000 0.963 240 Y HN 0.031 nan 8.280 nan 0.000 0.493 241 Q N -0.318 119.672 119.800 0.317 0.000 2.045 241 Q HA -0.273 4.066 4.340 -0.002 0.000 0.206 241 Q C 2.196 178.196 176.000 -0.001 0.000 0.991 241 Q CA 2.453 58.323 55.803 0.112 0.000 0.851 241 Q CB -1.022 27.731 28.738 0.025 0.000 0.911 241 Q HN 0.748 nan 8.270 nan 0.000 0.418 242 H N -0.334 118.778 119.070 0.070 0.000 2.353 242 H HA -0.101 4.454 4.556 -0.002 0.000 0.300 242 H C 2.056 177.400 175.328 0.027 0.000 1.090 242 H CA 2.383 58.453 56.048 0.038 0.000 1.327 242 H CB 0.092 29.873 29.762 0.032 0.000 1.383 242 H HN 0.282 nan 8.280 nan 0.000 0.508 243 M N 0.219 119.909 119.600 0.149 0.000 2.556 243 M HA 0.137 4.616 4.480 -0.002 0.000 0.245 243 M C 1.831 178.267 176.300 0.226 0.000 1.128 243 M CA 1.209 56.612 55.300 0.173 0.000 1.069 243 M CB -0.219 32.424 32.600 0.071 0.000 1.469 243 M HN 0.289 nan 8.290 nan 0.000 0.494 244 K N 1.191 121.597 120.400 0.011 0.000 2.057 244 K HA 0.014 4.333 4.320 -0.002 0.000 0.206 244 K C 2.301 178.922 176.600 0.035 0.000 1.050 244 K CA 1.706 57.947 56.287 -0.077 0.000 0.935 244 K CB -0.669 31.641 32.500 -0.318 0.000 0.715 244 K HN 0.542 nan 8.250 nan 0.000 0.439 245 A N 1.180 124.001 122.820 0.001 0.000 1.903 245 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 245 A C 2.262 179.774 177.584 -0.119 0.000 1.191 245 A CA 2.026 54.042 52.037 -0.034 0.000 0.638 245 A CB -1.419 17.565 19.000 -0.027 0.000 0.823 245 A HN 0.575 nan 8.150 nan 0.000 0.451 246 G N -3.071 105.577 108.800 -0.254 0.000 3.155 246 G HA2 0.305 4.264 3.960 -0.002 0.000 0.213 246 G HA3 0.305 4.264 3.960 -0.002 0.000 0.213 246 G C 0.355 174.453 174.900 -1.337 0.000 1.196 246 G CA 0.439 45.119 45.100 -0.699 0.000 0.846 246 G HN 0.454 nan 8.290 nan 0.000 0.516 247 F N -0.739 119.222 119.950 0.018 0.000 2.993 247 F HA 0.424 4.950 4.527 -0.002 0.000 0.338 247 F C 0.364 176.179 175.800 0.024 0.000 1.199 247 F CA -0.896 57.124 58.000 0.033 0.000 1.069 247 F CB 0.490 39.517 39.000 0.045 0.000 1.294 247 F HN -0.090 nan 8.300 nan 0.000 0.513 248 I N 2.388 123.005 120.570 0.078 0.000 2.353 248 I HA 0.268 4.437 4.170 -0.002 0.000 0.293 248 I C -0.756 175.378 176.117 0.028 0.000 0.992 248 I CA -0.973 60.361 61.300 0.058 0.000 1.268 248 I CB 1.717 39.739 38.000 0.037 0.000 1.387 248 I HN -0.065 nan 8.210 nan 0.000 0.478 249 L N 7.085 128.332 121.223 0.040 0.000 2.264 249 L HA 0.422 4.761 4.340 -0.002 0.000 0.289 249 L C -0.187 176.703 176.870 0.033 0.000 1.044 249 L CA 0.553 55.412 54.840 0.032 0.000 0.807 249 L CB 1.061 43.149 42.059 0.049 0.000 1.192 249 L HN 0.566 nan 8.230 nan 0.000 0.425 250 S N 3.101 118.816 115.700 0.025 0.000 2.689 250 S HA 0.662 5.131 4.470 -0.002 0.000 0.306 250 S C 1.133 175.758 174.600 0.042 0.000 1.104 250 S CA -0.263 57.958 58.200 0.034 0.000 0.973 250 S CB 1.533 64.745 63.200 0.019 0.000 1.121 250 S HN 0.816 nan 8.310 nan 0.000 0.523 251 A N 1.717 124.570 122.820 0.055 0.000 1.927 251 A HA -0.178 4.141 4.320 -0.002 0.000 0.220 251 A C 2.275 179.875 177.584 0.027 0.000 1.185 251 A CA 2.503 54.578 52.037 0.063 0.000 0.639 251 A CB -1.486 17.549 19.000 0.059 0.000 0.820 251 A HN 1.019 nan 8.150 nan 0.000 0.451 252 S N -0.876 114.827 115.700 0.005 0.000 2.419 252 S HA -0.116 4.354 4.470 -0.002 0.000 0.233 252 S C 1.937 176.509 174.600 -0.047 0.000 1.016 252 S CA 1.548 59.732 58.200 -0.025 0.000 0.974 252 S CB -0.686 62.501 63.200 -0.021 0.000 0.786 252 S HN 0.428 nan 8.310 nan 0.000 0.492 253 S N 1.542 117.223 115.700 -0.031 0.000 2.419 253 S HA 0.154 4.623 4.470 -0.002 0.000 0.235 253 S C 1.273 175.825 174.600 -0.079 0.000 1.019 253 S CA 1.056 59.229 58.200 -0.045 0.000 0.982 253 S CB -0.422 62.761 63.200 -0.028 0.000 0.789 253 S HN 0.553 nan 8.310 nan 0.000 0.490 254 L N 0.719 121.891 121.223 -0.084 0.000 2.741 254 L HA 0.266 4.605 4.340 -0.002 0.000 0.237 254 L C 1.659 178.423 176.870 -0.176 0.000 1.178 254 L CA -0.074 54.664 54.840 -0.169 0.000 0.973 254 L CB 0.036 41.999 42.059 -0.161 0.000 1.255 254 L HN 0.114 nan 8.230 nan 0.000 0.498 255 V N -0.007 119.792 119.914 -0.193 0.000 2.594 255 V HA -0.241 3.878 4.120 -0.002 0.000 0.253 255 V C 1.658 177.533 176.094 -0.364 0.000 1.069 255 V CA 1.688 63.818 62.300 -0.284 0.000 1.082 255 V CB -0.402 31.184 31.823 -0.394 0.000 0.680 255 V HN 0.579 nan 8.190 nan 0.000 0.469 256 H N -0.202 118.821 119.070 -0.079 0.000 2.487 256 H HA 0.532 5.088 4.556 -0.001 0.000 0.290 256 H C 0.729 175.975 175.328 -0.137 0.000 1.081 256 H CA 0.220 56.218 56.048 -0.083 0.000 1.116 256 H CB -0.261 29.457 29.762 -0.073 0.000 1.560 256 H HN 0.528 nan 8.280 nan 0.000 0.548 257 A N 1.419 124.143 122.820 -0.161 0.000 2.425 257 A HA 0.245 4.564 4.320 -0.002 0.000 0.242 257 A C 0.451 177.947 177.584 -0.146 0.000 1.077 257 A CA -0.194 51.647 52.037 -0.328 0.000 0.781 257 A CB 0.595 19.009 19.000 -0.976 0.000 1.020 257 A HN 0.286 nan 8.150 nan 0.000 0.494 258 K N 1.855 122.187 120.400 -0.114 0.000 2.098 258 K HA 0.374 4.693 4.320 -0.002 0.000 0.261 258 K C -2.150 174.494 176.600 0.072 0.000 0.987 258 K CA -1.657 54.622 56.287 -0.014 0.000 0.916 258 K CB 0.722 33.201 32.500 -0.034 0.000 1.039 258 K HN 0.315 nan 8.250 nan 0.000 0.455 259 P HA -0.125 nan 4.420 nan 0.000 0.234 259 P C 0.176 177.529 177.300 0.089 0.000 1.167 259 P CA 0.888 64.076 63.100 0.147 0.000 0.763 259 P CB 0.039 31.776 31.700 0.062 0.000 0.835 260 N N -0.698 118.025 118.700 0.037 0.000 2.353 260 N HA -0.025 4.714 4.740 -0.002 0.000 0.185 260 N C 0.501 176.006 175.510 -0.010 0.000 1.098 260 N CA -0.040 53.002 53.050 -0.013 0.000 0.872 260 N CB -0.393 38.066 38.487 -0.046 0.000 0.970 260 N HN 0.183 nan 8.380 nan 0.000 0.467 261 L N 1.764 123.014 121.223 0.044 0.000 2.584 261 L HA 0.038 4.377 4.340 -0.002 0.000 0.272 261 L C -0.360 176.558 176.870 0.081 0.000 1.195 261 L CA 0.614 55.460 54.840 0.010 0.000 0.920 261 L CB 0.401 42.393 42.059 -0.112 0.000 1.173 261 L HN -0.001 nan 8.230 nan 0.000 0.489 262 K N 4.651 125.041 120.400 -0.017 0.000 2.323 262 K HA 0.368 4.687 4.320 -0.002 0.000 0.259 262 K C -0.898 175.727 176.600 0.041 0.000 0.947 262 K CA -0.634 55.642 56.287 -0.018 0.000 0.819 262 K CB 2.172 34.535 32.500 -0.228 0.000 1.109 262 K HN 0.315 nan 8.250 nan 0.000 0.429 263 V N 4.710 124.696 119.914 0.119 0.000 2.432 263 V HA 0.209 4.328 4.120 -0.002 0.000 0.271 263 V C -0.024 176.192 176.094 0.202 0.000 1.046 263 V CA -0.652 61.744 62.300 0.159 0.000 0.945 263 V CB 0.732 32.706 31.823 0.252 0.000 0.992 263 V HN 0.441 nan 8.190 nan 0.000 0.471 264 L N 4.835 126.131 121.223 0.120 0.000 2.333 264 L HA 0.736 5.075 4.340 -0.002 0.000 0.269 264 L C -0.332 176.472 176.870 -0.111 0.000 1.010 264 L CA -0.400 54.464 54.840 0.039 0.000 0.818 264 L CB 1.623 43.660 42.059 -0.038 0.000 1.306 264 L HN 0.705 nan 8.230 nan 0.000 0.430 265 H N 2.839 121.742 119.070 -0.279 0.000 3.129 265 H HA 0.288 4.843 4.556 -0.002 0.000 0.342 265 H C -2.538 172.623 175.328 -0.277 0.000 1.092 265 H CA -1.089 54.730 56.048 -0.382 0.000 1.310 265 H CB 2.948 32.522 29.762 -0.314 0.000 1.932 265 H HN 0.307 nan 8.280 nan 0.000 0.507 266 P HA 0.057 nan 4.420 nan 0.000 0.233 266 P C -0.035 177.360 177.300 0.159 0.000 1.167 266 P CA 0.286 63.446 63.100 0.100 0.000 0.770 266 P CB 1.011 32.775 31.700 0.106 0.000 0.837 267 L N -2.269 119.121 121.223 0.278 0.000 0.585 267 L HA -0.108 4.231 4.340 -0.002 0.000 0.356 267 L C -2.175 174.745 176.870 0.084 0.000 0.995 267 L CA -0.789 54.057 54.840 0.010 0.000 1.223 267 L CB -1.940 40.076 42.059 -0.073 0.000 0.010 267 L HN 0.064 nan 8.230 nan 0.000 0.091 268 P HA 0.109 nan 4.420 nan 0.000 0.272 268 P C -1.063 176.154 177.300 -0.138 0.000 1.223 268 P CA -0.105 62.965 63.100 -0.050 0.000 0.784 268 P CB 0.800 32.496 31.700 -0.006 0.000 0.923 269 R N 2.103 122.424 120.500 -0.298 0.000 2.460 269 R HA 0.396 4.735 4.340 -0.002 0.000 0.303 269 R C -0.432 175.771 176.300 -0.162 0.000 0.968 269 R CA -0.473 55.376 56.100 -0.418 0.000 0.889 269 R CB 1.131 30.995 30.300 -0.726 0.000 1.123 269 R HN 0.283 nan 8.270 nan 0.000 0.455 270 V N 2.649 122.521 119.914 -0.070 0.000 3.903 270 V HA 0.075 4.194 4.120 -0.002 0.000 0.195 270 V C 0.685 176.773 176.094 -0.010 0.000 1.139 270 V CA 0.843 63.133 62.300 -0.018 0.000 1.431 270 V CB 0.030 31.867 31.823 0.024 0.000 1.678 270 V HN 0.860 nan 8.190 nan 0.000 0.469 271 D N -0.288 120.132 120.400 0.035 0.000 2.469 271 D HA -0.026 4.613 4.640 -0.002 0.000 0.213 271 D C 1.466 177.794 176.300 0.046 0.000 1.135 271 D CA 0.285 54.307 54.000 0.037 0.000 0.834 271 D CB -0.367 40.469 40.800 0.060 0.000 1.009 271 D HN 0.611 nan 8.370 nan 0.000 0.507 272 E N 1.256 121.493 120.200 0.062 0.000 2.265 272 E HA -0.126 4.223 4.350 -0.002 0.000 0.196 272 E C 0.398 177.025 176.600 0.045 0.000 0.996 272 E CA 0.571 57.021 56.400 0.084 0.000 0.832 272 E CB 0.138 29.920 29.700 0.137 0.000 0.756 272 E HN 0.367 nan 8.360 nan 0.000 0.491 273 I N 1.698 122.252 120.570 -0.026 0.000 2.448 273 I HA 0.307 4.476 4.170 -0.002 0.000 0.281 273 I C -0.272 175.813 176.117 -0.053 0.000 1.027 273 I CA -0.991 60.266 61.300 -0.071 0.000 1.111 273 I CB 1.706 39.548 38.000 -0.265 0.000 1.236 273 I HN -0.037 nan 8.210 nan 0.000 0.452 274 A N 4.205 127.027 122.820 0.003 0.000 2.520 274 A HA 0.120 4.439 4.320 -0.002 0.000 0.245 274 A C 1.497 179.108 177.584 0.045 0.000 1.072 274 A CA 0.218 52.269 52.037 0.023 0.000 0.761 274 A CB 0.138 19.157 19.000 0.032 0.000 1.004 274 A HN 0.840 nan 8.150 nan 0.000 0.499 275 T N 1.591 116.174 114.554 0.048 0.000 2.736 275 T HA -0.267 4.082 4.350 -0.002 0.000 0.265 275 T C 1.417 176.175 174.700 0.097 0.000 1.031 275 T CA 2.567 64.715 62.100 0.080 0.000 1.155 275 T CB -0.517 68.387 68.868 0.059 0.000 0.849 275 T HN 0.999 nan 8.240 nan 0.000 0.471 276 D N 0.692 121.137 120.400 0.075 0.000 2.350 276 D HA -0.043 4.596 4.640 -0.002 0.000 0.216 276 D C 1.740 178.101 176.300 0.101 0.000 0.968 276 D CA 0.408 54.451 54.000 0.073 0.000 0.894 276 D CB -0.689 40.141 40.800 0.050 0.000 0.909 276 D HN 0.355 nan 8.370 nan 0.000 0.520 277 V N 0.766 120.765 119.914 0.142 0.000 2.667 277 V HA -0.168 3.951 4.120 -0.002 0.000 0.252 277 V C 1.704 177.935 176.094 0.228 0.000 1.065 277 V CA 1.563 63.983 62.300 0.200 0.000 1.083 277 V CB -0.500 31.474 31.823 0.253 0.000 0.692 277 V HN 0.048 nan 8.190 nan 0.000 0.468 278 D N 0.620 121.174 120.400 0.257 0.000 2.133 278 D HA -0.199 4.440 4.640 -0.002 0.000 0.195 278 D C 2.160 178.517 176.300 0.094 0.000 0.997 278 D CA 1.452 55.602 54.000 0.251 0.000 0.840 278 D CB -0.149 40.811 40.800 0.266 0.000 0.947 278 D HN 0.358 nan 8.370 nan 0.000 0.452 279 K N -0.184 120.254 120.400 0.063 0.000 2.400 279 K HA 0.049 4.368 4.320 -0.002 0.000 0.194 279 K C 0.635 177.220 176.600 -0.025 0.000 1.033 279 K CA 0.058 56.350 56.287 0.008 0.000 1.021 279 K CB 0.374 32.878 32.500 0.008 0.000 0.808 279 K HN 0.227 nan 8.250 nan 0.000 0.505 280 T N -1.120 113.428 114.554 -0.010 0.000 2.813 280 T HA 0.109 4.458 4.350 -0.002 0.000 0.297 280 T C -1.899 172.669 174.700 -0.220 0.000 1.036 280 T CA -1.491 60.557 62.100 -0.086 0.000 1.044 280 T CB 0.909 69.804 68.868 0.045 0.000 0.993 280 T HN -0.172 nan 8.240 nan 0.000 0.535 281 P HA 0.074 nan 4.420 nan 0.000 0.229 281 P C 0.589 177.635 177.300 -0.424 0.000 1.160 281 P CA 0.788 63.607 63.100 -0.469 0.000 0.777 281 P CB -0.213 31.145 31.700 -0.570 0.000 0.814 282 Y N 0.010 120.306 120.300 -0.007 0.000 2.475 282 Y HA 0.215 4.764 4.550 -0.002 0.000 0.289 282 Y C 1.521 177.416 175.900 -0.008 0.000 1.121 282 Y CA -0.302 57.792 58.100 -0.009 0.000 1.257 282 Y CB -1.002 37.457 38.460 -0.002 0.000 1.026 282 Y HN -0.190 nan 8.280 nan 0.000 0.555 283 A N 0.153 122.989 122.820 0.028 0.000 2.522 283 A HA -0.025 4.294 4.320 -0.002 0.000 0.256 283 A C -0.283 177.154 177.584 -0.246 0.000 1.086 283 A CA 0.329 52.224 52.037 -0.236 0.000 0.763 283 A CB -0.427 18.366 19.000 -0.345 0.000 1.024 283 A HN 0.568 nan 8.150 nan 0.000 0.502 284 Y N 2.365 122.387 120.300 -0.464 0.000 2.563 284 Y HA 0.159 4.708 4.550 -0.001 0.000 0.250 284 Y C 1.169 176.913 175.900 -0.260 0.000 1.126 284 Y CA -0.256 57.676 58.100 -0.280 0.000 1.231 284 Y CB -0.079 38.304 38.460 -0.128 0.000 1.288 284 Y HN 0.850 nan 8.280 nan 0.000 0.537 285 Y N -2.664 117.576 120.300 -0.099 0.000 2.165 285 Y HA -0.219 4.330 4.550 -0.002 0.000 0.286 285 Y C 1.647 177.349 175.900 -0.331 0.000 1.155 285 Y CA 1.396 59.339 58.100 -0.261 0.000 1.164 285 Y CB -1.493 36.721 38.460 -0.411 0.000 0.978 285 Y HN -0.018 nan 8.280 nan 0.000 0.513 286 F N 0.543 120.437 119.950 -0.095 0.000 2.206 286 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 286 F C 2.316 178.003 175.800 -0.188 0.000 1.090 286 F CA 1.249 59.192 58.000 -0.095 0.000 1.323 286 F CB -0.800 38.141 39.000 -0.098 0.000 1.028 286 F HN 0.025 nan 8.300 nan 0.000 0.492 287 Q N -0.076 119.592 119.800 -0.220 0.000 2.167 287 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 287 Q C 2.219 178.054 176.000 -0.274 0.000 0.970 287 Q CA 1.302 56.871 55.803 -0.390 0.000 0.855 287 Q CB -0.418 27.713 28.738 -1.013 0.000 0.911 287 Q HN 0.487 nan 8.270 nan 0.000 0.438 288 Q N 0.044 119.696 119.800 -0.248 0.000 2.084 288 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 288 Q C 1.918 177.931 176.000 0.023 0.000 0.978 288 Q CA 1.454 57.242 55.803 -0.025 0.000 0.844 288 Q CB -0.161 28.605 28.738 0.047 0.000 0.898 288 Q HN 0.417 nan 8.270 nan 0.000 0.426 289 A N 1.219 124.043 122.820 0.008 0.000 1.858 289 A HA -0.264 4.055 4.320 -0.002 0.000 0.216 289 A C 1.919 179.516 177.584 0.022 0.000 1.190 289 A CA 1.751 53.806 52.037 0.029 0.000 0.617 289 A CB -0.860 18.172 19.000 0.054 0.000 0.827 289 A HN 0.669 nan 8.150 nan 0.000 0.443 290 E N -0.096 120.120 120.200 0.028 0.000 2.118 290 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 290 E C 1.423 178.041 176.600 0.031 0.000 0.992 290 E CA 1.383 57.793 56.400 0.016 0.000 0.804 290 E CB -0.213 29.524 29.700 0.062 0.000 0.741 290 E HN 0.515 nan 8.360 nan 0.000 0.458 291 N N 0.176 118.975 118.700 0.166 0.000 2.443 291 N HA -0.092 4.647 4.740 -0.002 0.000 0.184 291 N C 1.547 177.222 175.510 0.275 0.000 1.037 291 N CA 0.982 54.272 53.050 0.401 0.000 0.896 291 N CB -0.506 38.163 38.487 0.303 0.000 0.959 291 N HN 0.344 nan 8.380 nan 0.000 0.442 292 G N 0.178 109.018 108.800 0.067 0.000 2.432 292 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.219 292 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.219 292 G C 1.670 176.484 174.900 -0.143 0.000 1.135 292 G CA 0.596 45.679 45.100 -0.028 0.000 0.767 292 G HN 0.196 nan 8.290 nan 0.000 0.550 293 V N 0.172 119.936 119.914 -0.249 0.000 2.261 293 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 293 V C 2.450 178.354 176.094 -0.317 0.000 1.047 293 V CA 1.745 63.826 62.300 -0.364 0.000 1.015 293 V CB -0.791 30.699 31.823 -0.555 0.000 0.642 293 V HN 0.477 nan 8.190 nan 0.000 0.446 294 Y N 0.665 120.987 120.300 0.037 0.000 2.314 294 Y HA 0.071 4.620 4.550 -0.002 0.000 0.293 294 Y C 2.499 178.301 175.900 -0.163 0.000 1.129 294 Y CA 0.779 58.855 58.100 -0.039 0.000 1.201 294 Y CB -1.215 37.252 38.460 0.013 0.000 0.999 294 Y HN 0.159 nan 8.280 nan 0.000 0.541 295 A N 0.805 123.631 122.820 0.011 0.000 1.877 295 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 295 A C 2.272 179.824 177.584 -0.052 0.000 1.186 295 A CA 1.763 53.772 52.037 -0.047 0.000 0.620 295 A CB -0.567 18.483 19.000 0.083 0.000 0.822 295 A HN 0.407 nan 8.150 nan 0.000 0.443 296 R N -0.582 119.862 120.500 -0.094 0.000 2.115 296 R HA -0.057 4.282 4.340 -0.002 0.000 0.226 296 R C 2.127 178.428 176.300 0.001 0.000 1.100 296 R CA 1.158 57.198 56.100 -0.099 0.000 0.980 296 R CB -0.262 29.822 30.300 -0.360 0.000 0.875 296 R HN 0.677 nan 8.270 nan 0.000 0.445 297 E N 0.762 120.953 120.200 -0.015 0.000 2.033 297 E HA -0.248 4.101 4.350 -0.002 0.000 0.199 297 E C 2.095 178.713 176.600 0.030 0.000 1.011 297 E CA 1.535 57.949 56.400 0.024 0.000 0.815 297 E CB -0.157 29.566 29.700 0.039 0.000 0.755 297 E HN 0.359 nan 8.360 nan 0.000 0.451 298 A N 0.969 123.788 122.820 -0.003 0.000 1.908 298 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 298 A C 2.153 179.749 177.584 0.021 0.000 1.181 298 A CA 1.383 53.411 52.037 -0.015 0.000 0.627 298 A CB -0.616 18.336 19.000 -0.081 0.000 0.818 298 A HN 0.247 nan 8.150 nan 0.000 0.445 299 L N -0.431 120.814 121.223 0.036 0.000 2.027 299 L HA -0.049 4.290 4.340 -0.002 0.000 0.206 299 L C 2.329 179.256 176.870 0.095 0.000 1.074 299 L CA 1.582 56.465 54.840 0.072 0.000 0.745 299 L CB -0.556 41.561 42.059 0.095 0.000 0.898 299 L HN 0.405 nan 8.230 nan 0.000 0.433 300 L N -0.702 120.586 121.223 0.108 0.000 2.042 300 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 300 L C 2.618 179.546 176.870 0.097 0.000 1.076 300 L CA 1.351 56.260 54.840 0.114 0.000 0.749 300 L CB -0.804 41.330 42.059 0.126 0.000 0.893 300 L HN 0.403 nan 8.230 nan 0.000 0.432 301 A N -0.186 122.683 122.820 0.082 0.000 1.873 301 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 301 A C 2.201 179.842 177.584 0.095 0.000 1.186 301 A CA 1.276 53.360 52.037 0.078 0.000 0.616 301 A CB -0.652 18.381 19.000 0.055 0.000 0.823 301 A HN 0.354 nan 8.150 nan 0.000 0.442 302 L N -0.520 120.755 121.223 0.087 0.000 2.141 302 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 302 L C 2.441 179.409 176.870 0.164 0.000 1.094 302 L CA 0.761 55.664 54.840 0.106 0.000 0.763 302 L CB -0.394 41.711 42.059 0.075 0.000 0.908 302 L HN 0.238 nan 8.230 nan 0.000 0.437 303 V N -0.206 119.785 119.914 0.128 0.000 2.427 303 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 303 V C 2.048 178.219 176.094 0.127 0.000 1.051 303 V CA 1.480 63.837 62.300 0.095 0.000 1.048 303 V CB -0.114 31.741 31.823 0.054 0.000 0.666 303 V HN 0.373 nan 8.190 nan 0.000 0.456 304 L N -1.011 120.320 121.223 0.180 0.000 2.556 304 L HA 0.244 4.583 4.340 -0.002 0.000 0.226 304 L C 0.437 177.521 176.870 0.357 0.000 1.089 304 L CA 0.258 55.224 54.840 0.210 0.000 0.864 304 L CB 0.072 42.209 42.059 0.129 0.000 1.067 304 L HN 0.336 nan 8.230 nan 0.000 0.477 305 N N 0.184 119.062 118.700 0.297 0.000 2.342 305 N HA 0.144 4.883 4.740 -0.002 0.000 0.293 305 N C 0.171 175.615 175.510 -0.111 0.000 1.026 305 N CA -0.240 52.874 53.050 0.107 0.000 0.857 305 N CB 1.906 40.417 38.487 0.040 0.000 1.256 305 N HN 0.094 nan 8.380 nan 0.000 0.484 306 E N 0.339 120.138 120.200 -0.668 0.000 2.077 306 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 306 E C 0.406 176.815 176.600 -0.319 0.000 0.989 306 E CA 0.996 56.864 56.400 -0.886 0.000 0.800 306 E CB 0.178 29.332 29.700 -0.910 0.000 0.746 306 E HN 0.361 nan 8.360 nan 0.000 0.452 307 T N 0.526 114.953 114.554 -0.211 0.000 2.991 307 T HA 0.343 4.692 4.350 -0.002 0.000 0.303 307 T C -1.067 173.595 174.700 -0.063 0.000 1.015 307 T CA -0.881 61.153 62.100 -0.109 0.000 1.007 307 T CB 0.802 69.609 68.868 -0.102 0.000 1.034 307 T HN -0.094 nan 8.240 nan 0.000 0.446 308 I N 4.170 124.720 120.570 -0.032 0.000 2.474 308 I HA 0.311 4.480 4.170 -0.002 0.000 0.287 308 I C 1.594 177.705 176.117 -0.011 0.000 1.048 308 I CA -0.323 60.969 61.300 -0.012 0.000 1.383 308 I CB 0.920 38.919 38.000 -0.001 0.000 1.412 308 I HN 0.913 nan 8.210 nan 0.000 0.531 309 G N 4.618 113.415 108.800 -0.005 0.000 3.530 309 G HA2 0.324 4.283 3.960 -0.002 0.000 0.269 309 G HA3 0.324 4.283 3.960 -0.002 0.000 0.269 309 G C 0.563 175.464 174.900 0.002 0.000 1.314 309 G CA 0.064 45.162 45.100 -0.003 0.000 1.441 309 G HN 0.807 nan 8.290 nan 0.000 0.595 310 E N 0.000 120.202 120.200 0.004 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 310 E CA 0.000 56.404 56.400 0.007 0.000 0.976 310 E CB 0.000 29.706 29.700 0.009 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440