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 1u2x_1_B DATA FIRST_RESID 24 DATA SEQUENCE IPEHLSIYTA YNANIDAIVK LNQETIQNLI NAFDPDEVKR RIEEYPREIN DATA SEQUENCE EPIDFVARLV HTLKLGKPAA VPLVNEKXNE WFDKTFRYEE ERLGGQAGII DATA SEQUENCE ANTLAGLKIR KVIAYTPFLP KRLAELFKKG VLYPVVENGE LQFKPIQEAY DATA SEQUENCE REGDPLKINR IFEFRKGLKF KLGDETIEIP NSGRFIVSAR FESISRIETR DATA SEQUENCE EDIKPFLGEI GKEVDGAIFS GYQGLRTKYS DGKDANYYLR RAKEDIIEFK DATA SEQUENCE EKDVKIHVEF ASVQDRKLRK KIITNILPFV DSVGIDEAEI AQILSVLGYR DATA SEQUENCE ELADRIFTYN RLEDSILGGX IILDELNFEI LQVHTTYYLX YITHRDNPLS DATA SEQUENCE EEELAKSLEF GTTLAAARAS LGDIRGPDDY KVGLKVPFNE RSEYVKLRFE DATA SEQUENCE EAKSRLRXRE YKVVVIPTRL VQNPVLTVGL GDTISAGAFL TYLEFLKRH 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.026 176.117 -0.152 0.000 1.063 24 I CA 0.000 61.236 61.300 -0.107 0.000 1.566 24 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 25 P HA 0.109 nan 4.420 nan 0.000 0.241 25 P C 0.423 177.522 177.300 -0.335 0.000 1.760 25 P CA -0.093 62.828 63.100 -0.299 0.000 1.081 25 P CB -0.113 31.284 31.700 -0.506 0.000 1.975 26 E N 0.851 120.996 120.200 -0.092 0.000 2.338 26 E HA -0.229 4.113 4.350 -0.013 0.000 0.197 26 E C 1.389 177.951 176.600 -0.063 0.000 1.007 26 E CA 0.711 57.071 56.400 -0.068 0.000 0.849 26 E CB -0.611 29.088 29.700 -0.001 0.000 0.774 26 E HN 0.504 nan 8.360 nan 0.000 0.506 27 H N 0.558 119.575 119.070 -0.088 0.000 2.555 27 H HA 0.145 4.694 4.556 -0.012 0.000 0.269 27 H C 0.493 175.772 175.328 -0.081 0.000 0.988 27 H CA 0.090 56.092 56.048 -0.077 0.000 1.178 27 H CB -0.444 29.271 29.762 -0.078 0.000 1.373 27 H HN 0.190 nan 8.280 nan 0.000 0.588 28 L N 1.196 122.171 121.223 -0.413 0.000 2.439 28 L HA 0.343 4.675 4.340 -0.013 0.000 0.259 28 L C 0.146 176.919 176.870 -0.161 0.000 1.129 28 L CA -0.631 54.032 54.840 -0.295 0.000 0.803 28 L CB 1.358 43.187 42.059 -0.384 0.000 1.161 28 L HN 0.005 nan 8.230 nan 0.000 0.462 29 S N 2.039 117.671 115.700 -0.113 0.000 2.538 29 S HA 0.710 5.173 4.470 -0.013 0.000 0.288 29 S C -0.868 173.712 174.600 -0.033 0.000 1.108 29 S CA -0.504 57.655 58.200 -0.067 0.000 0.971 29 S CB 1.968 65.139 63.200 -0.049 0.000 1.041 29 S HN 0.248 nan 8.310 nan 0.000 0.483 30 I N 2.707 123.275 120.570 -0.005 0.000 2.569 30 I HA 0.337 4.499 4.170 -0.013 0.000 0.290 30 I C -1.177 175.003 176.117 0.105 0.000 1.088 30 I CA -0.720 60.611 61.300 0.053 0.000 1.047 30 I CB 1.653 39.677 38.000 0.041 0.000 1.237 30 I HN 0.744 nan 8.210 nan 0.000 0.421 31 Y N 5.245 125.542 120.300 -0.005 0.000 2.342 31 Y HA 0.585 5.127 4.550 -0.013 0.000 0.334 31 Y C 0.263 176.160 175.900 -0.004 0.000 1.067 31 Y CA -0.278 57.818 58.100 -0.006 0.000 1.128 31 Y CB 1.440 39.905 38.460 0.009 0.000 1.200 31 Y HN 0.674 nan 8.280 nan 0.000 0.464 32 T N 2.642 117.010 114.554 -0.310 0.000 2.863 32 T HA 0.951 5.294 4.350 -0.013 0.000 0.285 32 T C -0.889 173.535 174.700 -0.460 0.000 1.009 32 T CA -0.519 61.450 62.100 -0.217 0.000 0.989 32 T CB 1.612 70.430 68.868 -0.084 0.000 1.004 32 T HN 1.009 nan 8.240 nan 0.000 0.455 33 A N 1.356 123.980 122.820 -0.327 0.000 2.612 33 A HA 0.713 5.025 4.320 -0.013 0.000 0.293 33 A C -1.243 176.092 177.584 -0.416 0.000 1.075 33 A CA -0.940 50.755 52.037 -0.569 0.000 0.680 33 A CB 0.801 19.109 19.000 -1.153 0.000 1.279 33 A HN 0.891 nan 8.150 nan 0.000 0.411 34 Y N 0.251 120.430 120.300 -0.201 0.000 2.499 34 Y HA 0.169 4.709 4.550 -0.016 0.000 0.253 34 Y C 0.686 176.490 175.900 -0.160 0.000 1.105 34 Y CA -0.265 57.725 58.100 -0.184 0.000 1.240 34 Y CB 0.762 39.072 38.460 -0.251 0.000 1.289 34 Y HN 0.686 nan 8.280 nan 0.000 0.534 35 N N 1.863 120.567 118.700 0.007 0.000 2.501 35 N HA 0.611 5.343 4.740 -0.013 0.000 0.245 35 N C -0.869 174.639 175.510 -0.003 0.000 0.974 35 N CA -0.213 52.833 53.050 -0.006 0.000 0.941 35 N CB 1.631 40.101 38.487 -0.029 0.000 1.122 35 N HN 0.076 nan 8.380 nan 0.000 0.507 36 A N 2.325 125.156 122.820 0.019 0.000 2.414 36 A HA 0.777 5.089 4.320 -0.013 0.000 0.306 36 A C -0.728 176.859 177.584 0.005 0.000 1.054 36 A CA -0.758 51.288 52.037 0.015 0.000 0.724 36 A CB 1.177 20.265 19.000 0.146 0.000 1.267 36 A HN 0.937 nan 8.150 nan 0.000 0.418 37 N N -0.245 118.420 118.700 -0.059 0.000 3.106 37 N HA 0.544 5.277 4.740 -0.013 0.000 0.253 37 N C -1.520 173.923 175.510 -0.112 0.000 1.506 37 N CA -0.838 52.178 53.050 -0.057 0.000 0.876 37 N CB 0.785 39.236 38.487 -0.060 0.000 1.452 37 N HN 0.430 nan 8.380 nan 0.000 0.542 38 I N 0.372 120.875 120.570 -0.111 0.000 2.331 38 I HA 0.269 4.431 4.170 -0.013 0.000 0.292 38 I C -0.801 175.210 176.117 -0.177 0.000 0.998 38 I CA -0.506 60.701 61.300 -0.154 0.000 1.267 38 I CB 0.981 38.885 38.000 -0.159 0.000 1.386 38 I HN 0.456 nan 8.210 nan 0.000 0.476 39 D N 6.272 126.560 120.400 -0.187 0.000 2.329 39 D HA 0.481 5.114 4.640 -0.013 0.000 0.232 39 D C -0.253 175.905 176.300 -0.236 0.000 1.088 39 D CA -0.053 53.831 54.000 -0.193 0.000 0.835 39 D CB 1.941 42.645 40.800 -0.159 0.000 1.078 39 D HN 0.562 nan 8.370 nan 0.000 0.495 40 A N 3.535 126.169 122.820 -0.310 0.000 2.303 40 A HA 0.592 4.905 4.320 -0.013 0.000 0.320 40 A C -0.063 177.352 177.584 -0.282 0.000 1.192 40 A CA -0.644 51.152 52.037 -0.403 0.000 0.821 40 A CB 0.473 18.977 19.000 -0.828 0.000 1.188 40 A HN 0.572 nan 8.150 nan 0.000 0.492 41 I N 2.823 123.297 120.570 -0.161 0.000 2.359 41 I HA 0.386 4.548 4.170 -0.013 0.000 0.294 41 I C -0.620 175.450 176.117 -0.078 0.000 0.987 41 I CA -0.660 60.556 61.300 -0.140 0.000 1.225 41 I CB 1.740 39.681 38.000 -0.099 0.000 1.366 41 I HN 0.286 nan 8.210 nan 0.000 0.466 42 V N 6.544 126.319 119.914 -0.230 0.000 2.495 42 V HA 0.348 4.460 4.120 -0.013 0.000 0.298 42 V C -0.161 175.889 176.094 -0.074 0.000 1.031 42 V CA -0.977 61.202 62.300 -0.202 0.000 0.871 42 V CB 1.951 33.466 31.823 -0.515 0.000 0.988 42 V HN 0.544 nan 8.190 nan 0.000 0.432 43 K N 5.424 125.828 120.400 0.008 0.000 2.262 43 K HA 0.446 4.758 4.320 -0.013 0.000 0.282 43 K C -0.529 176.145 176.600 0.124 0.000 1.066 43 K CA -0.233 56.089 56.287 0.059 0.000 0.901 43 K CB 1.403 33.927 32.500 0.040 0.000 1.089 43 K HN 0.537 nan 8.250 nan 0.000 0.476 44 L N 4.910 126.236 121.223 0.173 0.000 2.384 44 L HA 0.008 4.340 4.340 -0.013 0.000 0.258 44 L C 0.598 177.554 176.870 0.144 0.000 1.266 44 L CA -0.597 54.360 54.840 0.195 0.000 1.162 44 L CB -0.999 41.197 42.059 0.229 0.000 1.375 44 L HN 0.565 nan 8.230 nan 0.000 0.420 45 N N 0.314 119.084 118.700 0.118 0.000 2.347 45 N HA -0.048 4.684 4.740 -0.013 0.000 0.253 45 N C 0.795 176.360 175.510 0.092 0.000 1.274 45 N CA -0.456 52.651 53.050 0.096 0.000 0.941 45 N CB 0.510 39.042 38.487 0.075 0.000 1.200 45 N HN 0.381 nan 8.380 nan 0.000 0.514 46 Q N -0.590 119.264 119.800 0.090 0.000 2.061 46 Q HA -0.302 4.031 4.340 -0.013 0.000 0.204 46 Q C 1.573 177.622 176.000 0.081 0.000 0.984 46 Q CA 1.905 57.767 55.803 0.098 0.000 0.846 46 Q CB -0.169 28.628 28.738 0.099 0.000 0.902 46 Q HN 0.831 nan 8.270 nan 0.000 0.421 47 E N -0.663 119.576 120.200 0.066 0.000 2.085 47 E HA -0.177 4.165 4.350 -0.013 0.000 0.194 47 E C 1.711 178.342 176.600 0.053 0.000 0.994 47 E CA 1.874 58.305 56.400 0.052 0.000 0.801 47 E CB -0.050 29.672 29.700 0.038 0.000 0.743 47 E HN 0.387 nan 8.360 nan 0.000 0.453 48 T N 0.833 115.431 114.554 0.073 0.000 2.777 48 T HA -0.077 4.266 4.350 -0.013 0.000 0.266 48 T C 1.879 176.647 174.700 0.113 0.000 1.040 48 T CA 1.284 63.448 62.100 0.106 0.000 1.141 48 T CB -0.179 68.799 68.868 0.184 0.000 0.868 48 T HN 0.174 nan 8.240 nan 0.000 0.444 49 I N 0.863 121.476 120.570 0.071 0.000 2.179 49 I HA -0.211 3.952 4.170 -0.013 0.000 0.242 49 I C 2.822 178.925 176.117 -0.024 0.000 1.088 49 I CA 1.295 62.571 61.300 -0.040 0.000 1.357 49 I CB -0.292 37.587 38.000 -0.200 0.000 1.051 49 I HN 0.183 nan 8.210 nan 0.000 0.409 50 Q N 1.221 121.044 119.800 0.039 0.000 2.079 50 Q HA -0.167 4.166 4.340 -0.013 0.000 0.200 50 Q C 1.779 177.817 176.000 0.064 0.000 0.974 50 Q CA 1.884 57.733 55.803 0.077 0.000 0.840 50 Q CB -0.288 28.509 28.738 0.098 0.000 0.898 50 Q HN 0.493 nan 8.270 nan 0.000 0.430 51 N N -0.601 118.124 118.700 0.042 0.000 2.149 51 N HA -0.174 4.559 4.740 -0.013 0.000 0.188 51 N C 1.485 177.018 175.510 0.038 0.000 1.019 51 N CA 0.946 54.008 53.050 0.020 0.000 0.857 51 N CB -0.152 38.323 38.487 -0.019 0.000 0.997 51 N HN 0.183 nan 8.380 nan 0.000 0.426 52 L N 1.180 122.442 121.223 0.065 0.000 1.976 52 L HA -0.104 4.228 4.340 -0.013 0.000 0.209 52 L C 1.809 178.836 176.870 0.261 0.000 1.071 52 L CA 1.568 56.502 54.840 0.158 0.000 0.746 52 L CB -0.470 41.722 42.059 0.221 0.000 0.890 52 L HN 0.157 nan 8.230 nan 0.000 0.432 53 I N 0.044 120.714 120.570 0.166 0.000 2.361 53 I HA -0.273 3.890 4.170 -0.013 0.000 0.251 53 I C 2.183 178.433 176.117 0.223 0.000 1.133 53 I CA 1.388 62.801 61.300 0.189 0.000 1.413 53 I CB -1.458 36.603 38.000 0.101 0.000 1.073 53 I HN 0.491 nan 8.210 nan 0.000 0.424 54 N N 0.842 119.628 118.700 0.143 0.000 2.289 54 N HA -0.121 4.611 4.740 -0.013 0.000 0.184 54 N C 1.845 177.387 175.510 0.055 0.000 1.016 54 N CA 0.980 54.083 53.050 0.088 0.000 0.872 54 N CB 0.042 38.560 38.487 0.051 0.000 0.973 54 N HN 0.320 nan 8.380 nan 0.000 0.433 55 A N 0.376 123.225 122.820 0.047 0.000 2.067 55 A HA 0.011 4.323 4.320 -0.013 0.000 0.219 55 A C 0.362 177.749 177.584 -0.328 0.000 1.158 55 A CA 0.898 52.834 52.037 -0.168 0.000 0.661 55 A CB -0.107 18.724 19.000 -0.282 0.000 0.801 55 A HN 0.106 nan 8.150 nan 0.000 0.452 56 F N -0.584 119.385 119.950 0.031 0.000 2.470 56 F HA 0.422 4.942 4.527 -0.012 0.000 0.329 56 F C 0.197 176.003 175.800 0.010 0.000 1.072 56 F CA -1.548 56.462 58.000 0.016 0.000 0.989 56 F CB 0.782 39.788 39.000 0.010 0.000 1.193 56 F HN -0.001 nan 8.300 nan 0.000 0.481 57 D N 3.165 123.663 120.400 0.164 0.000 2.401 57 D HA 0.129 4.762 4.640 -0.013 0.000 0.254 57 D C -1.773 174.592 176.300 0.108 0.000 1.192 57 D CA -1.469 52.592 54.000 0.102 0.000 0.885 57 D CB 1.125 41.965 40.800 0.067 0.000 1.147 57 D HN 0.082 nan 8.370 nan 0.000 0.478 58 P HA -0.155 nan 4.420 nan 0.000 0.215 58 P C 0.670 177.996 177.300 0.042 0.000 1.157 58 P CA 1.057 64.196 63.100 0.064 0.000 0.874 58 P CB 0.188 31.918 31.700 0.050 0.000 0.790 59 D N -0.602 119.818 120.400 0.034 0.000 2.144 59 D HA -0.174 4.459 4.640 -0.013 0.000 0.199 59 D C 1.964 178.276 176.300 0.021 0.000 0.984 59 D CA 1.102 55.115 54.000 0.022 0.000 0.834 59 D CB -0.420 40.391 40.800 0.017 0.000 0.955 59 D HN 0.250 nan 8.370 nan 0.000 0.465 60 E N 0.631 120.851 120.200 0.033 0.000 2.106 60 E HA -0.112 4.231 4.350 -0.013 0.000 0.192 60 E C 2.105 178.713 176.600 0.013 0.000 0.984 60 E CA 0.493 56.913 56.400 0.032 0.000 0.806 60 E CB -0.001 29.737 29.700 0.064 0.000 0.750 60 E HN -0.011 nan 8.360 nan 0.000 0.458 61 V N 0.899 120.822 119.914 0.016 0.000 2.261 61 V HA -0.281 3.832 4.120 -0.013 0.000 0.246 61 V C 2.201 178.275 176.094 -0.034 0.000 1.047 61 V CA 2.177 64.453 62.300 -0.041 0.000 1.015 61 V CB -0.467 31.335 31.823 -0.035 0.000 0.642 61 V HN 0.246 nan 8.190 nan 0.000 0.446 62 K N -0.314 120.081 120.400 -0.007 0.000 2.074 62 K HA -0.193 4.119 4.320 -0.013 0.000 0.209 62 K C 2.406 179.001 176.600 -0.008 0.000 1.048 62 K CA 1.598 57.883 56.287 -0.003 0.000 0.926 62 K CB -0.259 32.245 32.500 0.006 0.000 0.713 62 K HN 0.373 nan 8.250 nan 0.000 0.444 63 R N 0.226 120.722 120.500 -0.008 0.000 2.092 63 R HA -0.084 4.249 4.340 -0.013 0.000 0.231 63 R C 2.370 178.659 176.300 -0.017 0.000 1.119 63 R CA 1.020 57.114 56.100 -0.009 0.000 0.970 63 R CB -0.140 30.157 30.300 -0.005 0.000 0.864 63 R HN 0.008 nan 8.270 nan 0.000 0.440 64 R N 1.306 121.788 120.500 -0.030 0.000 2.092 64 R HA -0.024 4.308 4.340 -0.013 0.000 0.231 64 R C 1.981 178.251 176.300 -0.050 0.000 1.119 64 R CA 1.221 57.292 56.100 -0.048 0.000 0.970 64 R CB -0.463 29.790 30.300 -0.078 0.000 0.864 64 R HN 0.181 nan 8.270 nan 0.000 0.440 65 I N 0.563 121.105 120.570 -0.046 0.000 2.264 65 I HA -0.263 3.899 4.170 -0.013 0.000 0.248 65 I C 2.429 178.544 176.117 -0.004 0.000 1.111 65 I CA 1.439 62.720 61.300 -0.032 0.000 1.382 65 I CB -0.412 37.583 38.000 -0.008 0.000 1.060 65 I HN 0.328 nan 8.210 nan 0.000 0.418 66 E N 1.479 121.675 120.200 -0.006 0.000 2.077 66 E HA -0.237 4.105 4.350 -0.013 0.000 0.193 66 E C 1.922 178.533 176.600 0.018 0.000 0.989 66 E CA 1.520 57.918 56.400 -0.003 0.000 0.800 66 E CB 0.001 29.697 29.700 -0.007 0.000 0.746 66 E HN 0.605 nan 8.360 nan 0.000 0.452 67 E N -0.562 119.649 120.200 0.018 0.000 2.268 67 E HA -0.187 4.155 4.350 -0.013 0.000 0.195 67 E C 0.030 176.684 176.600 0.090 0.000 0.995 67 E CA 0.197 56.615 56.400 0.031 0.000 0.836 67 E CB -0.517 29.186 29.700 0.005 0.000 0.763 67 E HN 0.309 nan 8.360 nan 0.000 0.491 68 Y N 1.277 121.519 120.300 -0.098 0.000 2.973 68 Y HA -0.162 4.380 4.550 -0.014 0.000 0.153 68 Y C -2.150 173.711 175.900 -0.065 0.000 1.748 68 Y CA -0.760 57.272 58.100 -0.114 0.000 0.920 68 Y CB -0.877 37.507 38.460 -0.128 0.000 1.478 68 Y HN 0.122 nan 8.280 nan 0.000 0.366 69 P HA 0.103 nan 4.420 nan 0.000 0.268 69 P C -0.138 177.011 177.300 -0.251 0.000 1.204 69 P CA 0.198 63.196 63.100 -0.170 0.000 0.768 69 P CB 0.873 32.495 31.700 -0.130 0.000 0.842 70 R N 0.896 121.316 120.500 -0.134 0.000 2.362 70 R HA 0.140 4.472 4.340 -0.013 0.000 0.227 70 R C 0.584 176.850 176.300 -0.058 0.000 0.905 70 R CA 0.154 56.185 56.100 -0.114 0.000 1.067 70 R CB 0.323 30.604 30.300 -0.031 0.000 1.078 70 R HN 0.632 nan 8.270 nan 0.000 0.516 71 E N 0.508 120.686 120.200 -0.037 0.000 2.416 71 E HA 0.419 4.761 4.350 -0.013 0.000 0.273 71 E C -0.979 175.633 176.600 0.020 0.000 0.935 71 E CA -0.925 55.477 56.400 0.003 0.000 0.784 71 E CB 1.837 31.544 29.700 0.012 0.000 1.301 71 E HN -0.095 nan 8.360 nan 0.000 0.454 72 I N 2.085 122.697 120.570 0.070 0.000 2.328 72 I HA 0.214 4.376 4.170 -0.013 0.000 0.287 72 I C 0.407 176.562 176.117 0.064 0.000 1.012 72 I CA -0.406 60.950 61.300 0.093 0.000 1.195 72 I CB 0.699 38.835 38.000 0.226 0.000 1.350 72 I HN 0.526 nan 8.210 nan 0.000 0.464 73 N N 3.596 122.300 118.700 0.006 0.000 2.463 73 N HA 0.137 4.869 4.740 -0.013 0.000 0.183 73 N C 0.164 175.631 175.510 -0.072 0.000 1.064 73 N CA 0.511 53.551 53.050 -0.017 0.000 0.879 73 N CB 0.925 39.398 38.487 -0.023 0.000 1.148 73 N HN 0.540 nan 8.380 nan 0.000 0.451 74 E N -0.787 119.344 120.200 -0.115 0.000 2.416 74 E HA 0.326 4.668 4.350 -0.013 0.000 0.273 74 E C -1.927 174.478 176.600 -0.325 0.000 0.935 74 E CA -1.723 54.553 56.400 -0.208 0.000 0.784 74 E CB 1.848 31.461 29.700 -0.145 0.000 1.301 74 E HN -0.237 nan 8.360 nan 0.000 0.454 75 P HA -0.083 nan 4.420 nan 0.000 0.216 75 P C 1.521 178.569 177.300 -0.420 0.000 1.153 75 P CA 1.050 63.669 63.100 -0.801 0.000 0.858 75 P CB 0.276 31.404 31.700 -0.952 0.000 0.789 76 I N -0.736 119.670 120.570 -0.273 0.000 2.493 76 I HA -0.217 3.945 4.170 -0.013 0.000 0.254 76 I C 1.279 177.224 176.117 -0.286 0.000 1.160 76 I CA 1.520 62.590 61.300 -0.382 0.000 1.445 76 I CB -0.199 37.717 38.000 -0.140 0.000 1.086 76 I HN -0.132 nan 8.210 nan 0.000 0.433 77 D N 0.553 120.847 120.400 -0.177 0.000 2.097 77 D HA -0.262 4.370 4.640 -0.013 0.000 0.195 77 D C 1.877 178.126 176.300 -0.085 0.000 0.989 77 D CA 1.466 55.397 54.000 -0.115 0.000 0.827 77 D CB -0.497 40.269 40.800 -0.056 0.000 0.966 77 D HN 0.434 nan 8.370 nan 0.000 0.456 78 F N 1.441 121.278 119.950 -0.188 0.000 2.113 78 F HA -0.164 4.354 4.527 -0.014 0.000 0.297 78 F C 2.238 177.898 175.800 -0.234 0.000 1.103 78 F CA 0.951 58.895 58.000 -0.093 0.000 1.248 78 F CB -0.416 38.605 39.000 0.034 0.000 0.999 78 F HN -0.172 nan 8.300 nan 0.000 0.475 79 V N 0.605 120.211 119.914 -0.514 0.000 2.427 79 V HA -0.172 3.940 4.120 -0.013 0.000 0.248 79 V C 2.404 178.162 176.094 -0.560 0.000 1.051 79 V CA 1.910 63.805 62.300 -0.675 0.000 1.048 79 V CB -0.875 30.482 31.823 -0.777 0.000 0.666 79 V HN 0.501 nan 8.190 nan 0.000 0.456 80 A N -0.135 122.433 122.820 -0.421 0.000 1.872 80 A HA -0.103 4.209 4.320 -0.013 0.000 0.214 80 A C 2.303 179.733 177.584 -0.256 0.000 1.187 80 A CA 1.292 53.161 52.037 -0.280 0.000 0.614 80 A CB -0.532 18.344 19.000 -0.207 0.000 0.826 80 A HN 0.453 nan 8.150 nan 0.000 0.442 81 R N -0.864 119.463 120.500 -0.288 0.000 2.092 81 R HA -0.038 4.295 4.340 -0.013 0.000 0.231 81 R C 2.034 178.075 176.300 -0.432 0.000 1.119 81 R CA 1.163 57.145 56.100 -0.197 0.000 0.970 81 R CB -1.248 29.042 30.300 -0.017 0.000 0.864 81 R HN 0.525 nan 8.270 nan 0.000 0.440 82 L N 0.581 121.231 121.223 -0.956 0.000 1.994 82 L HA -0.120 4.213 4.340 -0.013 0.000 0.208 82 L C 2.179 178.618 176.870 -0.719 0.000 1.071 82 L CA 1.550 55.610 54.840 -1.301 0.000 0.745 82 L CB -0.630 40.493 42.059 -1.561 0.000 0.892 82 L HN -0.141 nan 8.230 nan 0.000 0.431 83 V N -0.488 119.125 119.914 -0.502 0.000 2.407 83 V HA -0.340 3.772 4.120 -0.013 0.000 0.248 83 V C 2.550 178.579 176.094 -0.108 0.000 1.055 83 V CA 1.998 64.140 62.300 -0.265 0.000 1.049 83 V CB -0.948 30.794 31.823 -0.134 0.000 0.662 83 V HN 0.732 nan 8.190 nan 0.000 0.455 84 H N 0.330 119.299 119.070 -0.170 0.000 2.321 84 H HA -0.170 4.378 4.556 -0.014 0.000 0.300 84 H C 2.392 177.671 175.328 -0.081 0.000 1.087 84 H CA 2.449 58.459 56.048 -0.064 0.000 1.319 84 H CB -0.463 29.313 29.762 0.023 0.000 1.379 84 H HN 0.296 nan 8.280 nan 0.000 0.501 85 T N 0.770 115.201 114.554 -0.206 0.000 2.699 85 T HA -0.146 4.196 4.350 -0.013 0.000 0.268 85 T C 2.161 176.589 174.700 -0.452 0.000 1.036 85 T CA 1.620 63.558 62.100 -0.270 0.000 1.147 85 T CB -0.317 68.468 68.868 -0.139 0.000 0.862 85 T HN 0.252 nan 8.240 nan 0.000 0.446 86 L N 0.380 121.313 121.223 -0.484 0.000 2.093 86 L HA -0.029 4.303 4.340 -0.013 0.000 0.208 86 L C 2.642 179.404 176.870 -0.181 0.000 1.085 86 L CA 1.277 55.833 54.840 -0.474 0.000 0.755 86 L CB -0.438 41.422 42.059 -0.331 0.000 0.904 86 L HN 0.206 nan 8.230 nan 0.000 0.435 87 K N 0.629 120.970 120.400 -0.099 0.000 2.097 87 K HA -0.123 4.189 4.320 -0.013 0.000 0.205 87 K C 1.958 178.493 176.600 -0.108 0.000 1.050 87 K CA 1.147 57.394 56.287 -0.066 0.000 0.938 87 K CB 0.102 32.572 32.500 -0.051 0.000 0.718 87 K HN 0.262 nan 8.250 nan 0.000 0.442 88 L N -0.193 120.926 121.223 -0.173 0.000 2.529 88 L HA 0.148 4.480 4.340 -0.013 0.000 0.223 88 L C 0.878 177.710 176.870 -0.064 0.000 1.113 88 L CA 0.427 55.185 54.840 -0.138 0.000 0.861 88 L CB 0.023 41.947 42.059 -0.225 0.000 1.012 88 L HN 0.525 nan 8.230 nan 0.000 0.461 89 G N 2.280 111.031 108.800 -0.083 0.000 2.379 89 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.297 89 G HA3 -0.324 3.628 3.960 -0.013 0.000 0.297 89 G C 0.150 175.166 174.900 0.193 0.000 1.004 89 G CA 0.903 46.047 45.100 0.073 0.000 0.921 89 G HN 0.553 nan 8.290 nan 0.000 0.511 90 K N -0.002 120.461 120.400 0.105 0.000 2.159 90 K HA 0.770 5.082 4.320 -0.013 0.000 0.266 90 K C -2.272 174.513 176.600 0.307 0.000 0.975 90 K CA -2.431 53.958 56.287 0.170 0.000 0.865 90 K CB 2.482 35.028 32.500 0.076 0.000 1.087 90 K HN 0.049 nan 8.250 nan 0.000 0.446 91 P HA 0.160 nan 4.420 nan 0.000 0.272 91 P C -1.089 176.341 177.300 0.217 0.000 1.223 91 P CA -0.362 62.916 63.100 0.295 0.000 0.784 91 P CB 1.263 33.055 31.700 0.153 0.000 0.923 92 A N 1.066 124.003 122.820 0.195 0.000 2.604 92 A HA 0.714 5.026 4.320 -0.013 0.000 0.295 92 A C -1.613 175.890 177.584 -0.136 0.000 1.067 92 A CA -0.504 51.583 52.037 0.083 0.000 0.683 92 A CB 1.401 20.522 19.000 0.203 0.000 1.281 92 A HN 0.565 nan 8.150 nan 0.000 0.407 93 A N 0.776 123.504 122.820 -0.153 0.000 2.359 93 A HA 0.723 5.036 4.320 -0.013 0.000 0.303 93 A C -1.152 176.313 177.584 -0.197 0.000 1.066 93 A CA -0.478 51.424 52.037 -0.225 0.000 0.730 93 A CB 1.244 20.175 19.000 -0.116 0.000 1.211 93 A HN 1.580 nan 8.150 nan 0.000 0.439 94 V N 4.571 124.326 119.914 -0.265 0.000 2.531 94 V HA 0.532 4.645 4.120 -0.013 0.000 0.301 94 V C -2.400 173.664 176.094 -0.051 0.000 1.034 94 V CA -1.580 60.645 62.300 -0.125 0.000 0.865 94 V CB 2.130 33.913 31.823 -0.067 0.000 0.995 94 V HN 0.850 nan 8.190 nan 0.000 0.424 95 P HA 0.258 nan 4.420 nan 0.000 0.279 95 P C -0.746 176.602 177.300 0.079 0.000 1.239 95 P CA -0.338 62.768 63.100 0.010 0.000 0.789 95 P CB 1.712 33.408 31.700 -0.007 0.000 0.933 96 L N 4.670 125.970 121.223 0.128 0.000 2.276 96 L HA 0.188 4.521 4.340 -0.013 0.000 0.286 96 L C 0.870 177.885 176.870 0.242 0.000 1.061 96 L CA -0.428 54.547 54.840 0.226 0.000 0.807 96 L CB 1.324 43.582 42.059 0.331 0.000 1.177 96 L HN 0.232 nan 8.230 nan 0.000 0.429 97 V N 1.042 121.076 119.914 0.200 0.000 3.159 97 V HA 0.321 4.433 4.120 -0.013 0.000 0.333 97 V C 0.187 176.386 176.094 0.176 0.000 1.424 97 V CA -0.419 61.993 62.300 0.186 0.000 1.125 97 V CB -0.162 31.714 31.823 0.088 0.000 1.075 97 V HN 0.857 nan 8.190 nan 0.000 0.482 98 N N 0.887 119.678 118.700 0.151 0.000 2.576 98 N HA 0.233 4.966 4.740 -0.013 0.000 0.269 98 N C 0.753 176.133 175.510 -0.216 0.000 1.058 98 N CA -0.116 52.933 53.050 -0.002 0.000 0.860 98 N CB 1.674 40.154 38.487 -0.012 0.000 1.249 98 N HN 0.373 nan 8.380 nan 0.000 0.525 99 E N 2.171 122.012 120.200 -0.599 0.000 2.147 99 E HA -0.197 4.145 4.350 -0.013 0.000 0.199 99 E C 0.275 176.574 176.600 -0.501 0.000 1.005 99 E CA 1.324 57.014 56.400 -1.183 0.000 0.810 99 E CB 0.293 29.428 29.700 -0.942 0.000 0.736 99 E HN 0.464 nan 8.360 nan 0.000 0.460 103 E N 0.206 120.497 120.200 0.153 0.000 2.077 103 E HA -0.139 4.204 4.350 -0.013 0.000 0.193 103 E C 1.361 178.038 176.600 0.129 0.000 0.989 103 E CA 1.239 57.709 56.400 0.118 0.000 0.800 103 E CB 0.056 29.799 29.700 0.072 0.000 0.746 103 E HN 0.376 nan 8.360 nan 0.000 0.452 104 W N 0.598 121.891 121.300 -0.011 0.000 2.354 104 W HA -0.187 4.464 4.660 -0.014 0.000 0.315 104 W C 1.655 178.162 176.519 -0.020 0.000 1.206 104 W CA 1.521 58.820 57.345 -0.078 0.000 1.290 104 W CB -0.527 28.825 29.460 -0.180 0.000 1.152 104 W HN -0.031 nan 8.180 nan 0.000 0.489 105 F N 1.203 121.259 119.950 0.175 0.000 2.095 105 F HA -0.295 4.225 4.527 -0.011 0.000 0.298 105 F C 2.335 178.172 175.800 0.061 0.000 1.104 105 F CA 1.827 59.890 58.000 0.106 0.000 1.232 105 F CB -0.647 38.546 39.000 0.321 0.000 0.987 105 F HN -0.157 nan 8.300 nan 0.000 0.475 106 D N 0.293 120.866 120.400 0.288 0.000 2.144 106 D HA -0.162 4.470 4.640 -0.013 0.000 0.200 106 D C 2.094 178.385 176.300 -0.015 0.000 0.978 106 D CA 1.318 55.442 54.000 0.206 0.000 0.833 106 D CB -0.484 40.447 40.800 0.219 0.000 0.961 106 D HN 0.391 nan 8.370 nan 0.000 0.470 107 K N 0.555 120.894 120.400 -0.100 0.000 2.097 107 K HA -0.056 4.256 4.320 -0.013 0.000 0.205 107 K C 1.665 178.061 176.600 -0.339 0.000 1.050 107 K CA 1.277 57.451 56.287 -0.187 0.000 0.938 107 K CB -0.280 32.120 32.500 -0.167 0.000 0.718 107 K HN -0.094 nan 8.250 nan 0.000 0.442 108 T N 0.077 114.298 114.554 -0.556 0.000 2.942 108 T HA 0.089 4.431 4.350 -0.013 0.000 0.265 108 T C 0.029 174.239 174.700 -0.816 0.000 1.062 108 T CA 0.768 62.360 62.100 -0.848 0.000 1.139 108 T CB -0.112 67.860 68.868 -1.494 0.000 0.883 108 T HN 0.091 nan 8.240 nan 0.000 0.468 109 F N 0.234 120.004 119.950 -0.300 0.000 2.561 109 F HA 0.585 5.106 4.527 -0.011 0.000 0.321 109 F C 0.303 175.804 175.800 -0.500 0.000 1.065 109 F CA -1.424 56.381 58.000 -0.325 0.000 0.934 109 F CB 1.576 40.407 39.000 -0.281 0.000 1.215 109 F HN -0.361 nan 8.300 nan 0.000 0.471 110 R N 0.981 121.348 120.500 -0.222 0.000 2.428 110 R HA 0.442 4.774 4.340 -0.013 0.000 0.294 110 R C -1.658 174.419 176.300 -0.372 0.000 1.000 110 R CA -0.673 55.256 56.100 -0.285 0.000 0.960 110 R CB 0.904 31.142 30.300 -0.104 0.000 1.076 110 R HN 0.617 nan 8.270 nan 0.000 0.475 111 Y N 1.828 122.128 120.300 -0.001 0.000 2.327 111 Y HA 0.052 4.595 4.550 -0.012 0.000 0.336 111 Y C 1.207 177.078 175.900 -0.048 0.000 1.035 111 Y CA -0.420 57.648 58.100 -0.053 0.000 1.165 111 Y CB 1.441 39.853 38.460 -0.080 0.000 1.181 111 Y HN 0.679 nan 8.280 nan 0.000 0.494 112 E N 1.726 121.968 120.200 0.071 0.000 2.209 112 E HA -0.178 4.164 4.350 -0.013 0.000 0.196 112 E C -0.099 176.513 176.600 0.020 0.000 0.993 112 E CA 1.208 57.626 56.400 0.028 0.000 0.819 112 E CB 0.293 29.995 29.700 0.004 0.000 0.745 112 E HN 0.753 nan 8.360 nan 0.000 0.477 113 E N -1.148 119.066 120.200 0.023 0.000 2.389 113 E HA 0.153 4.495 4.350 -0.013 0.000 0.281 113 E C -1.485 175.079 176.600 -0.059 0.000 1.072 113 E CA -0.449 55.940 56.400 -0.019 0.000 0.845 113 E CB 0.824 30.499 29.700 -0.042 0.000 1.239 113 E HN -0.047 nan 8.360 nan 0.000 0.434 114 E N 2.583 122.731 120.200 -0.087 0.000 2.224 114 E HA 0.423 4.765 4.350 -0.013 0.000 0.265 114 E C -0.784 175.740 176.600 -0.127 0.000 0.878 114 E CA -0.763 55.548 56.400 -0.148 0.000 0.759 114 E CB 2.162 31.764 29.700 -0.163 0.000 1.164 114 E HN 0.447 nan 8.360 nan 0.000 0.414 115 R N 1.972 122.385 120.500 -0.146 0.000 2.867 115 R HA 0.508 4.840 4.340 -0.013 0.000 0.268 115 R C -0.956 175.238 176.300 -0.177 0.000 1.014 115 R CA -1.055 54.959 56.100 -0.144 0.000 0.946 115 R CB 0.857 31.082 30.300 -0.125 0.000 1.208 115 R HN 0.347 nan 8.270 nan 0.000 0.477 116 L N 1.503 122.599 121.223 -0.211 0.000 2.499 116 L HA 0.378 4.710 4.340 -0.013 0.000 0.273 116 L C -0.031 176.702 176.870 -0.228 0.000 1.195 116 L CA 1.115 55.783 54.840 -0.286 0.000 0.882 116 L CB 0.899 42.700 42.059 -0.430 0.000 1.133 116 L HN 0.887 nan 8.230 nan 0.000 0.483 117 G N 2.214 110.891 108.800 -0.206 0.000 3.140 117 G HA2 0.693 4.645 3.960 -0.013 0.000 0.271 117 G HA3 0.693 4.645 3.960 -0.013 0.000 0.271 117 G C -0.404 174.413 174.900 -0.138 0.000 1.370 117 G CA -0.478 44.528 45.100 -0.157 0.000 1.014 117 G HN 1.238 nan 8.290 nan 0.000 0.541 118 G N -1.531 107.208 108.800 -0.101 0.000 2.879 118 G HA2 -0.111 3.842 3.960 -0.013 0.000 0.686 118 G HA3 -0.111 3.842 3.960 -0.013 0.000 0.686 118 G C 0.499 175.361 174.900 -0.062 0.000 1.115 118 G CA 0.412 45.468 45.100 -0.073 0.000 0.770 118 G HN 0.743 nan 8.290 nan 0.000 0.601 119 Q N 1.076 120.852 119.800 -0.041 0.000 2.061 119 Q HA -0.097 4.236 4.340 -0.013 0.000 0.204 119 Q C 3.202 179.195 176.000 -0.012 0.000 0.984 119 Q CA 2.603 58.392 55.803 -0.023 0.000 0.846 119 Q CB -0.152 28.586 28.738 -0.001 0.000 0.902 119 Q HN 1.226 nan 8.270 nan 0.000 0.421 120 A N 0.900 123.716 122.820 -0.008 0.000 1.933 120 A HA -0.112 4.200 4.320 -0.013 0.000 0.218 120 A C 2.268 179.872 177.584 0.034 0.000 1.175 120 A CA 1.624 53.661 52.037 0.001 0.000 0.628 120 A CB -1.196 17.785 19.000 -0.030 0.000 0.814 120 A HN 0.489 nan 8.150 nan 0.000 0.444 121 G N 0.112 108.921 108.800 0.014 0.000 2.433 121 G HA2 -0.203 3.750 3.960 -0.013 0.000 0.216 121 G HA3 -0.203 3.750 3.960 -0.013 0.000 0.216 121 G C 1.529 176.366 174.900 -0.105 0.000 1.186 121 G CA 1.131 46.197 45.100 -0.058 0.000 0.779 121 G HN 0.459 nan 8.290 nan 0.000 0.543 122 I N 0.506 121.015 120.570 -0.101 0.000 2.264 122 I HA -0.156 4.006 4.170 -0.013 0.000 0.248 122 I C 2.644 178.739 176.117 -0.035 0.000 1.111 122 I CA 0.873 62.123 61.300 -0.084 0.000 1.382 122 I CB -0.113 37.840 38.000 -0.078 0.000 1.060 122 I HN 0.172 nan 8.210 nan 0.000 0.418 123 I N 0.237 120.801 120.570 -0.010 0.000 2.286 123 I HA -0.219 3.944 4.170 -0.013 0.000 0.245 123 I C 2.749 178.886 176.117 0.033 0.000 1.104 123 I CA 1.068 62.375 61.300 0.012 0.000 1.397 123 I CB -0.398 37.615 38.000 0.022 0.000 1.072 123 I HN 0.159 nan 8.210 nan 0.000 0.417 124 A N 0.992 123.846 122.820 0.057 0.000 1.902 124 A HA -0.226 4.086 4.320 -0.013 0.000 0.217 124 A C 2.021 179.661 177.584 0.095 0.000 1.181 124 A CA 1.992 54.087 52.037 0.097 0.000 0.623 124 A CB -0.652 18.465 19.000 0.195 0.000 0.818 124 A HN 0.381 nan 8.150 nan 0.000 0.443 125 N N -0.426 118.313 118.700 0.065 0.000 2.188 125 N HA -0.082 4.650 4.740 -0.013 0.000 0.184 125 N C 1.725 177.250 175.510 0.024 0.000 1.018 125 N CA 1.800 54.873 53.050 0.039 0.000 0.858 125 N CB -0.703 37.767 38.487 -0.029 0.000 0.989 125 N HN 0.484 nan 8.380 nan 0.000 0.426 126 T N 1.311 115.874 114.554 0.014 0.000 2.708 126 T HA 0.002 4.345 4.350 -0.013 0.000 0.266 126 T C 2.002 176.725 174.700 0.037 0.000 1.037 126 T CA 0.753 62.865 62.100 0.019 0.000 1.146 126 T CB -0.218 68.660 68.868 0.015 0.000 0.865 126 T HN 0.141 nan 8.240 nan 0.000 0.435 127 L N 0.690 121.937 121.223 0.040 0.000 2.141 127 L HA 0.026 4.358 4.340 -0.013 0.000 0.209 127 L C 2.947 179.834 176.870 0.028 0.000 1.094 127 L CA 0.905 55.767 54.840 0.036 0.000 0.763 127 L CB -0.587 41.488 42.059 0.027 0.000 0.908 127 L HN 0.216 nan 8.230 nan 0.000 0.437 128 A N 0.357 123.198 122.820 0.035 0.000 1.969 128 A HA -0.048 4.265 4.320 -0.013 0.000 0.218 128 A C 2.378 179.980 177.584 0.030 0.000 1.169 128 A CA 1.411 53.468 52.037 0.033 0.000 0.635 128 A CB -0.994 18.037 19.000 0.052 0.000 0.810 128 A HN 0.416 nan 8.150 nan 0.000 0.445 129 G N -0.433 108.385 108.800 0.030 0.000 2.471 129 G HA2 -0.033 3.919 3.960 -0.013 0.000 0.219 129 G HA3 -0.033 3.919 3.960 -0.013 0.000 0.219 129 G C 1.328 176.247 174.900 0.032 0.000 1.125 129 G CA 0.754 45.870 45.100 0.026 0.000 0.775 129 G HN 0.449 nan 8.290 nan 0.000 0.548 130 L N -0.714 120.531 121.223 0.037 0.000 2.554 130 L HA 0.175 4.507 4.340 -0.013 0.000 0.226 130 L C 0.840 177.722 176.870 0.021 0.000 1.137 130 L CA 0.102 54.967 54.840 0.041 0.000 0.863 130 L CB -0.074 42.022 42.059 0.062 0.000 0.985 130 L HN 0.171 nan 8.230 nan 0.000 0.451 131 K N 1.263 121.672 120.400 0.015 0.000 3.150 131 K HA -0.193 4.120 4.320 -0.013 0.000 0.267 131 K C 0.213 176.808 176.600 -0.009 0.000 1.028 131 K CA 0.442 56.733 56.287 0.006 0.000 0.753 131 K CB -1.924 30.582 32.500 0.010 0.000 1.288 131 K HN 0.506 nan 8.250 nan 0.000 0.473 132 I N -3.192 117.365 120.570 -0.022 0.000 3.211 132 I HA 0.136 4.299 4.170 -0.013 0.000 0.297 132 I C 1.850 177.942 176.117 -0.042 0.000 1.095 132 I CA -0.639 60.630 61.300 -0.052 0.000 1.239 132 I CB 0.606 38.557 38.000 -0.082 0.000 1.455 132 I HN 0.063 nan 8.210 nan 0.000 0.630 133 R N 1.317 121.785 120.500 -0.053 0.000 2.073 133 R HA 0.034 4.366 4.340 -0.013 0.000 0.234 133 R C -0.036 176.239 176.300 -0.042 0.000 1.134 133 R CA 1.668 57.747 56.100 -0.035 0.000 0.952 133 R CB 0.096 30.377 30.300 -0.031 0.000 0.850 133 R HN 0.706 nan 8.270 nan 0.000 0.433 134 K N -0.688 119.677 120.400 -0.059 0.000 2.464 134 K HA 0.415 4.728 4.320 -0.013 0.000 0.253 134 K C -1.725 174.836 176.600 -0.064 0.000 0.933 134 K CA -0.851 55.389 56.287 -0.079 0.000 0.801 134 K CB 3.208 35.635 32.500 -0.123 0.000 1.271 134 K HN -0.192 nan 8.250 nan 0.000 0.430 135 V N 4.119 123.995 119.914 -0.063 0.000 2.462 135 V HA 0.390 4.502 4.120 -0.013 0.000 0.288 135 V C -0.821 175.235 176.094 -0.062 0.000 1.020 135 V CA -0.646 61.631 62.300 -0.038 0.000 0.857 135 V CB 1.048 32.868 31.823 -0.005 0.000 1.013 135 V HN 0.649 nan 8.190 nan 0.000 0.431 136 I N 4.231 124.759 120.570 -0.069 0.000 2.355 136 I HA 0.751 4.913 4.170 -0.013 0.000 0.288 136 I C 0.491 176.517 176.117 -0.151 0.000 0.999 136 I CA -0.374 60.881 61.300 -0.075 0.000 1.163 136 I CB 1.793 39.766 38.000 -0.046 0.000 1.316 136 I HN 0.631 nan 8.210 nan 0.000 0.454 137 A N 6.358 129.081 122.820 -0.163 0.000 2.312 137 A HA 0.670 4.983 4.320 -0.013 0.000 0.328 137 A C -1.513 175.916 177.584 -0.258 0.000 1.158 137 A CA -0.349 51.554 52.037 -0.224 0.000 0.821 137 A CB 0.895 19.824 19.000 -0.119 0.000 1.170 137 A HN 0.673 nan 8.150 nan 0.000 0.490 138 Y N 0.569 120.579 120.300 -0.483 0.000 2.406 138 Y HA 0.591 5.133 4.550 -0.014 0.000 0.340 138 Y C -0.030 175.768 175.900 -0.170 0.000 0.975 138 Y CA -0.055 57.807 58.100 -0.396 0.000 1.056 138 Y CB 2.196 40.378 38.460 -0.464 0.000 1.210 138 Y HN 0.809 nan 8.280 nan 0.000 0.448 139 T N 6.764 120.893 114.554 -0.708 0.000 2.909 139 T HA 0.389 4.731 4.350 -0.013 0.000 0.299 139 T C -2.432 171.714 174.700 -0.924 0.000 1.073 139 T CA -2.330 59.422 62.100 -0.581 0.000 0.999 139 T CB 1.909 70.665 68.868 -0.186 0.000 1.098 139 T HN 0.496 nan 8.240 nan 0.000 0.477 140 P HA 0.128 nan 4.420 nan 0.000 0.226 140 P C -0.198 176.806 177.300 -0.494 0.000 1.153 140 P CA 0.546 63.283 63.100 -0.606 0.000 0.777 140 P CB -0.113 31.139 31.700 -0.747 0.000 0.794 141 F N 0.354 120.292 119.950 -0.020 0.000 2.434 141 F HA 0.422 4.941 4.527 -0.014 0.000 0.355 141 F C 0.262 176.056 175.800 -0.010 0.000 1.115 141 F CA -1.189 56.817 58.000 0.010 0.000 1.010 141 F CB 1.506 40.522 39.000 0.026 0.000 1.234 141 F HN -0.342 nan 8.300 nan 0.000 0.439 142 L N 6.574 127.869 121.223 0.120 0.000 2.529 142 L HA 0.485 4.817 4.340 -0.013 0.000 0.246 142 L C -2.482 174.424 176.870 0.060 0.000 1.394 142 L CA -2.239 52.611 54.840 0.016 0.000 0.906 142 L CB 0.456 42.381 42.059 -0.222 0.000 1.170 142 L HN 0.113 nan 8.230 nan 0.000 0.501 143 P HA 0.002 nan 4.420 nan 0.000 0.269 143 P C 0.392 177.678 177.300 -0.023 0.000 1.215 143 P CA -0.071 63.055 63.100 0.043 0.000 0.780 143 P CB 0.891 32.606 31.700 0.026 0.000 0.898 144 K N 2.757 123.036 120.400 -0.202 0.000 2.103 144 K HA -0.197 4.115 4.320 -0.013 0.000 0.207 144 K C 2.117 178.583 176.600 -0.223 0.000 1.048 144 K CA 1.290 57.285 56.287 -0.486 0.000 0.930 144 K CB -0.162 31.611 32.500 -1.211 0.000 0.716 144 K HN 0.204 nan 8.250 nan 0.000 0.444 145 R N 0.386 120.793 120.500 -0.156 0.000 2.105 145 R HA -0.154 4.178 4.340 -0.013 0.000 0.239 145 R C 2.335 178.603 176.300 -0.053 0.000 1.135 145 R CA 1.370 57.413 56.100 -0.095 0.000 0.967 145 R CB -0.206 30.048 30.300 -0.077 0.000 0.861 145 R HN 0.263 nan 8.270 nan 0.000 0.442 146 L N 0.078 121.292 121.223 -0.015 0.000 2.068 146 L HA 0.067 4.400 4.340 -0.013 0.000 0.204 146 L C 2.203 179.165 176.870 0.153 0.000 1.076 146 L CA 1.971 56.838 54.840 0.044 0.000 0.753 146 L CB -0.604 41.506 42.059 0.085 0.000 0.910 146 L HN 0.179 nan 8.230 nan 0.000 0.439 147 A N -0.780 122.123 122.820 0.138 0.000 1.978 147 A HA -0.216 4.096 4.320 -0.013 0.000 0.220 147 A C 2.073 179.790 177.584 0.222 0.000 1.170 147 A CA 1.826 53.978 52.037 0.193 0.000 0.636 147 A CB -0.613 18.442 19.000 0.092 0.000 0.810 147 A HN 0.631 nan 8.150 nan 0.000 0.448 148 E N -0.421 119.841 120.200 0.103 0.000 2.482 148 E HA 0.057 4.399 4.350 -0.013 0.000 0.196 148 E C 1.244 177.882 176.600 0.064 0.000 1.047 148 E CA 0.110 56.553 56.400 0.072 0.000 0.869 148 E CB -0.109 29.594 29.700 0.006 0.000 0.836 148 E HN 0.625 nan 8.360 nan 0.000 0.520 149 L N 0.148 121.403 121.223 0.054 0.000 2.558 149 L HA 0.094 4.427 4.340 -0.013 0.000 0.225 149 L C 0.427 177.244 176.870 -0.088 0.000 1.128 149 L CA -0.080 54.728 54.840 -0.053 0.000 0.868 149 L CB 0.050 42.022 42.059 -0.145 0.000 1.006 149 L HN 0.018 nan 8.230 nan 0.000 0.454 150 F N 0.596 120.532 119.950 -0.023 0.000 2.389 150 F HA 0.171 4.690 4.527 -0.013 0.000 0.337 150 F C 1.120 176.915 175.800 -0.008 0.000 1.112 150 F CA -0.273 57.718 58.000 -0.014 0.000 1.192 150 F CB 0.444 39.442 39.000 -0.003 0.000 1.185 150 F HN -0.208 nan 8.300 nan 0.000 0.552 151 K N 2.217 122.724 120.400 0.179 0.000 2.319 151 K HA 0.076 4.388 4.320 -0.013 0.000 0.265 151 K C -0.123 176.544 176.600 0.110 0.000 1.000 151 K CA -0.331 56.019 56.287 0.106 0.000 0.943 151 K CB 0.473 33.016 32.500 0.073 0.000 0.950 151 K HN 0.504 nan 8.250 nan 0.000 0.485 152 K N 0.538 120.980 120.400 0.070 0.000 2.489 152 K HA -0.025 4.287 4.320 -0.013 0.000 0.278 152 K C 0.941 177.571 176.600 0.050 0.000 1.000 152 K CA 0.772 57.093 56.287 0.056 0.000 1.012 152 K CB 0.455 32.979 32.500 0.040 0.000 0.903 152 K HN 0.920 nan 8.250 nan 0.000 0.485 153 G N 1.051 109.877 108.800 0.043 0.000 2.313 153 G HA2 -0.251 3.702 3.960 -0.013 0.000 0.215 153 G HA3 -0.251 3.702 3.960 -0.013 0.000 0.215 153 G C 0.071 174.988 174.900 0.028 0.000 1.023 153 G CA -0.280 44.839 45.100 0.032 0.000 0.626 153 G HN 0.432 nan 8.290 nan 0.000 0.503 154 V N 3.168 123.110 119.914 0.046 0.000 2.540 154 V HA 0.424 4.537 4.120 -0.013 0.000 0.297 154 V C 1.001 177.087 176.094 -0.013 0.000 1.024 154 V CA 0.497 62.811 62.300 0.024 0.000 1.105 154 V CB 0.902 32.770 31.823 0.075 0.000 0.938 154 V HN 0.411 nan 8.190 nan 0.000 0.482 155 L N 5.081 126.296 121.223 -0.014 0.000 2.332 155 L HA 0.634 4.966 4.340 -0.013 0.000 0.269 155 L C -0.843 176.088 176.870 0.102 0.000 1.016 155 L CA -0.831 54.036 54.840 0.045 0.000 0.809 155 L CB 1.624 43.709 42.059 0.043 0.000 1.280 155 L HN 0.596 nan 8.230 nan 0.000 0.447 156 Y N 2.216 122.543 120.300 0.045 0.000 2.457 156 Y HA 0.465 5.007 4.550 -0.014 0.000 0.343 156 Y C -2.543 173.489 175.900 0.220 0.000 0.994 156 Y CA -2.134 56.013 58.100 0.078 0.000 1.031 156 Y CB 2.496 40.927 38.460 -0.048 0.000 1.246 156 Y HN 0.249 nan 8.280 nan 0.000 0.449 157 P HA 0.247 nan 4.420 nan 0.000 0.281 157 P C -1.249 176.087 177.300 0.060 0.000 1.252 157 P CA 0.090 63.242 63.100 0.087 0.000 0.778 157 P CB 1.624 33.377 31.700 0.089 0.000 0.895 158 V N 1.209 121.107 119.914 -0.027 0.000 3.078 158 V HA 0.554 4.666 4.120 -0.013 0.000 0.311 158 V C -0.553 175.423 176.094 -0.197 0.000 1.138 158 V CA -1.126 61.169 62.300 -0.008 0.000 1.007 158 V CB 2.055 33.902 31.823 0.040 0.000 1.045 158 V HN 0.187 nan 8.190 nan 0.000 0.432 159 V N 2.187 122.006 119.914 -0.159 0.000 2.383 159 V HA 0.570 4.682 4.120 -0.013 0.000 0.275 159 V C -0.066 175.946 176.094 -0.136 0.000 1.036 159 V CA -0.052 62.103 62.300 -0.242 0.000 0.889 159 V CB 0.851 32.589 31.823 -0.142 0.000 0.985 159 V HN 1.036 nan 8.190 nan 0.000 0.459 160 E N 3.532 123.637 120.200 -0.159 0.000 2.265 160 E HA 0.398 4.741 4.350 -0.013 0.000 0.262 160 E C -0.335 176.217 176.600 -0.080 0.000 0.889 160 E CA -0.589 55.755 56.400 -0.094 0.000 0.789 160 E CB 1.004 30.650 29.700 -0.089 0.000 1.221 160 E HN 0.835 nan 8.360 nan 0.000 0.414 161 N N 2.290 120.964 118.700 -0.042 0.000 2.754 161 N HA -0.242 4.491 4.740 -0.013 0.000 0.248 161 N C 0.538 176.043 175.510 -0.008 0.000 1.093 161 N CA 0.345 53.383 53.050 -0.021 0.000 0.699 161 N CB -0.865 37.607 38.487 -0.026 0.000 1.016 161 N HN 0.891 nan 8.380 nan 0.000 0.552 162 G N -1.138 107.667 108.800 0.008 0.000 2.153 162 G HA2 -0.338 3.615 3.960 -0.013 0.000 0.252 162 G HA3 -0.338 3.615 3.960 -0.013 0.000 0.252 162 G C -0.181 174.776 174.900 0.095 0.000 0.994 162 G CA 0.848 45.999 45.100 0.084 0.000 0.698 162 G HN 0.577 nan 8.290 nan 0.000 0.521 163 E N -1.285 118.853 120.200 -0.103 0.000 2.317 163 E HA 0.677 5.020 4.350 -0.013 0.000 0.270 163 E C -0.191 176.081 176.600 -0.547 0.000 0.885 163 E CA -0.987 55.285 56.400 -0.214 0.000 0.760 163 E CB 1.449 31.078 29.700 -0.119 0.000 1.227 163 E HN 0.354 nan 8.360 nan 0.000 0.434 164 L N 3.209 123.993 121.223 -0.732 0.000 2.455 164 L HA 0.240 4.572 4.340 -0.013 0.000 0.272 164 L C -1.024 175.526 176.870 -0.533 0.000 1.174 164 L CA 0.750 55.138 54.840 -0.754 0.000 0.869 164 L CB 0.260 41.939 42.059 -0.633 0.000 1.130 164 L HN 0.406 nan 8.230 nan 0.000 0.474 165 Q N 4.878 124.362 119.800 -0.526 0.000 2.397 165 Q HA 0.380 4.713 4.340 -0.013 0.000 0.275 165 Q C -1.456 174.247 176.000 -0.496 0.000 1.090 165 Q CA -0.284 55.264 55.803 -0.425 0.000 0.809 165 Q CB 1.942 30.553 28.738 -0.212 0.000 1.362 165 Q HN 0.568 nan 8.270 nan 0.000 0.431 166 F N 1.428 121.366 119.950 -0.020 0.000 2.334 166 F HA 0.396 4.915 4.527 -0.012 0.000 0.367 166 F C 0.827 176.638 175.800 0.019 0.000 1.115 166 F CA -0.551 57.457 58.000 0.013 0.000 1.116 166 F CB 1.041 40.055 39.000 0.022 0.000 1.230 166 F HN 0.003 nan 8.300 nan 0.000 0.484 167 K N 4.159 124.668 120.400 0.182 0.000 2.118 167 K HA 0.434 4.747 4.320 -0.013 0.000 0.254 167 K C -2.611 174.052 176.600 0.104 0.000 0.961 167 K CA -2.022 54.328 56.287 0.105 0.000 0.876 167 K CB 1.180 33.713 32.500 0.054 0.000 1.077 167 K HN 0.165 nan 8.250 nan 0.000 0.440 168 P HA -0.007 nan 4.420 nan 0.000 0.265 168 P C 0.464 177.772 177.300 0.013 0.000 1.193 168 P CA 0.226 63.350 63.100 0.040 0.000 0.765 168 P CB 0.422 32.142 31.700 0.034 0.000 0.823 169 I N 2.499 123.053 120.570 -0.028 0.000 2.454 169 I HA -0.318 3.844 4.170 -0.013 0.000 0.254 169 I C 1.478 177.538 176.117 -0.095 0.000 1.156 169 I CA 1.630 62.852 61.300 -0.130 0.000 1.433 169 I CB 0.122 37.895 38.000 -0.379 0.000 1.082 169 I HN 0.312 nan 8.210 nan 0.000 0.432 170 Q N 0.686 120.487 119.800 0.001 0.000 2.224 170 Q HA -0.189 4.143 4.340 -0.013 0.000 0.203 170 Q C 1.592 177.677 176.000 0.143 0.000 0.970 170 Q CA 1.388 57.240 55.803 0.083 0.000 0.865 170 Q CB -0.096 28.695 28.738 0.087 0.000 0.922 170 Q HN 0.568 nan 8.270 nan 0.000 0.445 171 E N -0.863 119.365 120.200 0.046 0.000 2.479 171 E HA 0.178 4.520 4.350 -0.013 0.000 0.193 171 E C 0.796 177.257 176.600 -0.232 0.000 1.049 171 E CA 0.355 56.733 56.400 -0.036 0.000 0.870 171 E CB 0.414 30.094 29.700 -0.033 0.000 0.944 171 E HN 0.289 nan 8.360 nan 0.000 0.492 172 A N 0.720 123.421 122.820 -0.198 0.000 2.348 172 A HA 0.112 4.425 4.320 -0.013 0.000 0.224 172 A C 0.424 177.803 177.584 -0.342 0.000 1.227 172 A CA -0.458 51.420 52.037 -0.265 0.000 0.885 172 A CB -0.436 18.428 19.000 -0.226 0.000 0.933 172 A HN 0.336 nan 8.150 nan 0.000 0.506 173 Y N -0.808 119.378 120.300 -0.188 0.000 2.511 173 Y HA 0.490 5.032 4.550 -0.013 0.000 0.347 173 Y C 0.252 176.100 175.900 -0.087 0.000 1.257 173 Y CA -0.603 57.400 58.100 -0.162 0.000 1.469 173 Y CB 0.366 38.769 38.460 -0.096 0.000 1.353 173 Y HN 0.048 nan 8.280 nan 0.000 0.617 174 R N 2.157 122.762 120.500 0.175 0.000 2.409 174 R HA 0.217 4.550 4.340 -0.013 0.000 0.313 174 R C -0.969 175.451 176.300 0.200 0.000 0.953 174 R CA -0.797 55.390 56.100 0.145 0.000 0.849 174 R CB 1.457 31.815 30.300 0.096 0.000 1.171 174 R HN 0.775 nan 8.270 nan 0.000 0.458 175 E N 0.475 120.803 120.200 0.213 0.000 2.452 175 E HA 0.038 4.380 4.350 -0.013 0.000 0.261 175 E C 0.918 177.576 176.600 0.097 0.000 0.987 175 E CA 1.152 57.639 56.400 0.145 0.000 0.926 175 E CB 0.510 30.287 29.700 0.127 0.000 0.934 175 E HN 0.876 nan 8.360 nan 0.000 0.452 176 G N 3.071 111.913 108.800 0.070 0.000 2.179 176 G HA2 -0.269 3.684 3.960 -0.013 0.000 0.260 176 G HA3 -0.269 3.684 3.960 -0.013 0.000 0.260 176 G C -0.046 174.895 174.900 0.067 0.000 0.977 176 G CA 0.138 45.273 45.100 0.058 0.000 0.641 176 G HN 0.599 nan 8.290 nan 0.000 0.533 177 D N 2.008 122.464 120.400 0.092 0.000 2.449 177 D HA 0.392 5.024 4.640 -0.013 0.000 0.236 177 D C -1.635 174.706 176.300 0.070 0.000 1.149 177 D CA -0.638 53.433 54.000 0.118 0.000 0.878 177 D CB 0.532 41.432 40.800 0.167 0.000 1.198 177 D HN 0.168 nan 8.370 nan 0.000 0.446 178 P HA -0.005 nan 4.420 nan 0.000 0.264 178 P C -0.483 176.811 177.300 -0.010 0.000 1.179 178 P CA -0.136 62.908 63.100 -0.094 0.000 0.763 178 P CB 0.371 31.786 31.700 -0.474 0.000 0.806 179 L N 3.503 124.759 121.223 0.055 0.000 2.324 179 L HA 0.348 4.680 4.340 -0.013 0.000 0.274 179 L C 0.021 176.976 176.870 0.141 0.000 1.012 179 L CA -0.403 54.485 54.840 0.081 0.000 0.859 179 L CB 0.588 42.684 42.059 0.063 0.000 1.224 179 L HN 0.132 nan 8.230 nan 0.000 0.429 180 K N 6.309 126.752 120.400 0.071 0.000 2.250 180 K HA 0.464 4.776 4.320 -0.013 0.000 0.285 180 K C -1.177 175.416 176.600 -0.011 0.000 1.097 180 K CA -0.198 56.096 56.287 0.013 0.000 0.913 180 K CB 0.141 32.621 32.500 -0.034 0.000 1.179 180 K HN 0.661 nan 8.250 nan 0.000 0.462 181 I N 3.681 124.256 120.570 0.007 0.000 2.389 181 I HA 0.208 4.370 4.170 -0.013 0.000 0.288 181 I C -0.500 175.562 176.117 -0.091 0.000 0.999 181 I CA -0.915 60.342 61.300 -0.071 0.000 1.129 181 I CB 1.885 39.830 38.000 -0.092 0.000 1.288 181 I HN 0.537 nan 8.210 nan 0.000 0.444 182 N N 6.270 124.889 118.700 -0.136 0.000 2.455 182 N HA 0.472 5.205 4.740 -0.013 0.000 0.280 182 N C -0.800 174.589 175.510 -0.202 0.000 1.055 182 N CA -0.813 52.151 53.050 -0.144 0.000 0.961 182 N CB 1.188 39.597 38.487 -0.129 0.000 1.121 182 N HN 0.414 nan 8.380 nan 0.000 0.476 183 R N 2.165 122.538 120.500 -0.211 0.000 2.445 183 R HA 0.502 4.834 4.340 -0.013 0.000 0.308 183 R C -0.736 175.428 176.300 -0.226 0.000 0.961 183 R CA -0.602 55.310 56.100 -0.313 0.000 0.862 183 R CB 1.563 31.610 30.300 -0.421 0.000 1.144 183 R HN 0.452 nan 8.270 nan 0.000 0.447 184 I N 3.956 124.342 120.570 -0.306 0.000 2.382 184 I HA 0.287 4.449 4.170 -0.013 0.000 0.286 184 I C -0.807 175.176 176.117 -0.225 0.000 1.002 184 I CA -0.517 60.695 61.300 -0.146 0.000 1.135 184 I CB 1.021 38.946 38.000 -0.126 0.000 1.288 184 I HN 0.398 nan 8.210 nan 0.000 0.448 185 F N 4.737 124.747 119.950 0.100 0.000 2.361 185 F HA 0.348 4.867 4.527 -0.014 0.000 0.364 185 F C 0.636 176.531 175.800 0.158 0.000 1.120 185 F CA -0.574 57.510 58.000 0.139 0.000 1.102 185 F CB 0.904 40.054 39.000 0.250 0.000 1.183 185 F HN 0.396 nan 8.300 nan 0.000 0.476 186 E N 4.543 124.846 120.200 0.173 0.000 2.200 186 E HA 0.381 4.723 4.350 -0.013 0.000 0.283 186 E C -1.036 175.639 176.600 0.124 0.000 1.015 186 E CA -0.661 55.753 56.400 0.023 0.000 0.819 186 E CB 1.294 30.971 29.700 -0.037 0.000 1.081 186 E HN 0.435 nan 8.360 nan 0.000 0.397 187 F N 0.189 120.191 119.950 0.088 0.000 2.546 187 F HA 0.613 5.132 4.527 -0.013 0.000 0.320 187 F C -0.469 175.365 175.800 0.057 0.000 1.076 187 F CA -1.431 56.610 58.000 0.069 0.000 0.928 187 F CB 1.162 40.196 39.000 0.057 0.000 1.189 187 F HN 0.186 nan 8.300 nan 0.000 0.465 188 R N 2.983 123.644 120.500 0.268 0.000 2.437 188 R HA 0.346 4.678 4.340 -0.013 0.000 0.310 188 R C -0.542 175.872 176.300 0.190 0.000 0.955 188 R CA -0.866 55.324 56.100 0.150 0.000 0.851 188 R CB 1.395 31.755 30.300 0.101 0.000 1.161 188 R HN 0.944 nan 8.270 nan 0.000 0.446 189 K N 2.585 123.075 120.400 0.149 0.000 2.561 189 K HA -0.021 4.291 4.320 -0.013 0.000 0.280 189 K C 0.585 177.245 176.600 0.099 0.000 0.975 189 K CA 1.799 58.163 56.287 0.128 0.000 1.024 189 K CB 0.214 32.766 32.500 0.086 0.000 0.883 189 K HN 0.858 nan 8.250 nan 0.000 0.496 190 G N 2.859 111.713 108.800 0.089 0.000 2.225 190 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.254 190 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.254 190 G C 0.134 175.081 174.900 0.079 0.000 0.988 190 G CA 0.251 45.391 45.100 0.067 0.000 0.625 190 G HN 0.518 nan 8.290 nan 0.000 0.527 191 L N 0.849 122.140 121.223 0.113 0.000 2.426 191 L HA 0.409 4.741 4.340 -0.013 0.000 0.271 191 L C 0.802 177.763 176.870 0.151 0.000 1.169 191 L CA 0.135 55.055 54.840 0.132 0.000 0.836 191 L CB 0.677 42.830 42.059 0.157 0.000 1.112 191 L HN 0.102 nan 8.230 nan 0.000 0.465 192 K N 3.285 123.766 120.400 0.136 0.000 2.267 192 K HA 0.735 5.047 4.320 -0.013 0.000 0.246 192 K C -1.031 175.699 176.600 0.217 0.000 0.954 192 K CA -0.584 55.756 56.287 0.089 0.000 0.824 192 K CB 2.501 35.006 32.500 0.007 0.000 1.167 192 K HN 0.397 nan 8.250 nan 0.000 0.431 193 F N -1.352 118.598 119.950 -0.001 0.000 2.779 193 F HA 0.510 5.030 4.527 -0.013 0.000 0.316 193 F C -1.692 174.105 175.800 -0.004 0.000 1.164 193 F CA -1.371 56.630 58.000 0.002 0.000 0.924 193 F CB 1.067 40.067 39.000 -0.000 0.000 1.348 193 F HN 0.340 nan 8.300 nan 0.000 0.467 194 K N 1.351 121.838 120.400 0.144 0.000 2.324 194 K HA 0.732 5.044 4.320 -0.013 0.000 0.253 194 K C -2.084 174.602 176.600 0.143 0.000 0.932 194 K CA -0.897 55.397 56.287 0.013 0.000 0.799 194 K CB 2.625 35.118 32.500 -0.011 0.000 1.154 194 K HN 0.791 nan 8.250 nan 0.000 0.425 195 L N 3.488 124.745 121.223 0.057 0.000 2.297 195 L HA 0.379 4.712 4.340 -0.013 0.000 0.277 195 L C 0.605 177.499 176.870 0.040 0.000 1.040 195 L CA 1.210 56.108 54.840 0.097 0.000 0.867 195 L CB 0.282 42.402 42.059 0.102 0.000 1.244 195 L HN 1.143 nan 8.230 nan 0.000 0.433 196 G N 4.207 113.036 108.800 0.050 0.000 2.720 196 G HA2 -0.430 3.522 3.960 -0.013 0.000 0.293 196 G HA3 -0.430 3.522 3.960 -0.013 0.000 0.293 196 G C 0.459 175.367 174.900 0.014 0.000 1.256 196 G CA 0.668 45.786 45.100 0.030 0.000 0.974 196 G HN 0.798 nan 8.290 nan 0.000 0.551 197 D N 0.892 121.292 120.400 -0.001 0.000 2.423 197 D HA 0.214 4.846 4.640 -0.013 0.000 0.208 197 D C 0.999 177.279 176.300 -0.033 0.000 1.068 197 D CA 0.869 54.861 54.000 -0.012 0.000 0.860 197 D CB -0.073 40.721 40.800 -0.010 0.000 0.992 197 D HN 0.688 nan 8.370 nan 0.000 0.504 198 E N 1.058 121.231 120.200 -0.044 0.000 2.292 198 E HA 0.044 4.386 4.350 -0.013 0.000 0.265 198 E C -0.543 175.975 176.600 -0.137 0.000 1.093 198 E CA 0.033 56.385 56.400 -0.080 0.000 0.922 198 E CB 0.281 29.933 29.700 -0.079 0.000 1.001 198 E HN 0.014 nan 8.360 nan 0.000 0.444 199 T N 5.808 120.279 114.554 -0.137 0.000 2.799 199 T HA 0.201 4.543 4.350 -0.013 0.000 0.296 199 T C 0.219 174.750 174.700 -0.283 0.000 0.947 199 T CA 0.123 62.107 62.100 -0.192 0.000 1.141 199 T CB 0.007 68.803 68.868 -0.120 0.000 0.891 199 T HN 0.359 nan 8.240 nan 0.000 0.533 200 I N 3.030 123.283 120.570 -0.529 0.000 2.441 200 I HA 0.363 4.526 4.170 -0.013 0.000 0.295 200 I C 0.394 176.236 176.117 -0.458 0.000 0.994 200 I CA -0.642 60.317 61.300 -0.568 0.000 1.144 200 I CB 1.798 39.246 38.000 -0.919 0.000 1.314 200 I HN 0.534 nan 8.210 nan 0.000 0.445 201 E N 6.624 126.694 120.200 -0.217 0.000 2.165 201 E HA 0.437 4.779 4.350 -0.013 0.000 0.266 201 E C -0.922 175.665 176.600 -0.023 0.000 0.889 201 E CA -0.765 55.584 56.400 -0.084 0.000 0.756 201 E CB 1.309 30.979 29.700 -0.050 0.000 1.131 201 E HN 0.473 nan 8.360 nan 0.000 0.411 202 I N 7.535 128.142 120.570 0.062 0.000 2.587 202 I HA 0.047 4.209 4.170 -0.013 0.000 0.284 202 I C -1.384 174.782 176.117 0.083 0.000 1.134 202 I CA -1.116 60.241 61.300 0.094 0.000 1.410 202 I CB 0.795 38.895 38.000 0.168 0.000 1.392 202 I HN 0.527 nan 8.210 nan 0.000 0.545 203 P HA 0.046 nan 4.420 nan 0.000 0.234 203 P C -0.602 176.749 177.300 0.086 0.000 1.175 203 P CA 0.660 63.796 63.100 0.059 0.000 0.801 203 P CB 0.346 32.065 31.700 0.032 0.000 0.891 204 N N -1.695 117.091 118.700 0.143 0.000 2.591 204 N HA 0.282 5.014 4.740 -0.013 0.000 0.263 204 N C -1.184 174.481 175.510 0.258 0.000 1.308 204 N CA -0.617 52.526 53.050 0.155 0.000 0.837 204 N CB 1.170 39.740 38.487 0.139 0.000 1.548 204 N HN -0.313 nan 8.380 nan 0.000 0.493 205 S N -0.238 115.533 115.700 0.118 0.000 2.601 205 S HA 0.832 5.295 4.470 -0.013 0.000 0.271 205 S C 0.394 174.834 174.600 -0.268 0.000 1.305 205 S CA 0.005 58.183 58.200 -0.037 0.000 1.022 205 S CB 0.989 64.141 63.200 -0.079 0.000 0.940 205 S HN 0.768 nan 8.310 nan 0.000 0.525 206 G N 1.349 109.538 108.800 -1.018 0.000 2.348 206 G HA2 0.495 4.448 3.960 -0.013 0.000 0.296 206 G HA3 0.495 4.448 3.960 -0.013 0.000 0.296 206 G C -2.043 172.000 174.900 -1.427 0.000 1.258 206 G CA -0.962 43.541 45.100 -0.995 0.000 0.868 206 G HN 0.585 nan 8.290 nan 0.000 0.488 207 R N -0.899 119.266 120.500 -0.557 0.000 2.628 207 R HA 0.547 4.879 4.340 -0.013 0.000 0.288 207 R C -1.860 174.661 176.300 0.369 0.000 0.980 207 R CA -0.680 55.361 56.100 -0.097 0.000 0.891 207 R CB 2.775 33.042 30.300 -0.056 0.000 1.188 207 R HN 0.407 nan 8.270 nan 0.000 0.450 208 F N 3.919 124.094 119.950 0.375 0.000 2.402 208 F HA 0.527 5.048 4.527 -0.009 0.000 0.355 208 F C -0.793 175.196 175.800 0.315 0.000 1.123 208 F CA -0.688 57.513 58.000 0.335 0.000 1.021 208 F CB 0.818 39.993 39.000 0.292 0.000 1.160 208 F HN 0.341 nan 8.300 nan 0.000 0.451 209 I N 6.798 127.234 120.570 -0.224 0.000 2.404 209 I HA 0.387 4.549 4.170 -0.013 0.000 0.293 209 I C -1.038 174.933 176.117 -0.243 0.000 0.992 209 I CA -1.085 60.145 61.300 -0.117 0.000 1.149 209 I CB 1.929 39.868 38.000 -0.100 0.000 1.315 209 I HN 0.239 nan 8.210 nan 0.000 0.446 210 V N 5.199 125.091 119.914 -0.037 0.000 2.326 210 V HA 0.278 4.390 4.120 -0.013 0.000 0.281 210 V C -0.014 176.055 176.094 -0.042 0.000 1.015 210 V CA -0.393 61.899 62.300 -0.012 0.000 0.823 210 V CB 1.234 33.143 31.823 0.144 0.000 1.009 210 V HN 0.737 nan 8.190 nan 0.000 0.436 211 S N 3.526 119.195 115.700 -0.053 0.000 2.525 211 S HA 0.637 5.099 4.470 -0.013 0.000 0.278 211 S C 0.564 175.131 174.600 -0.055 0.000 1.234 211 S CA -0.396 57.763 58.200 -0.068 0.000 1.058 211 S CB 1.566 64.717 63.200 -0.082 0.000 0.983 211 S HN 0.968 nan 8.310 nan 0.000 0.495 212 A N 3.579 126.339 122.820 -0.101 0.000 2.476 212 A HA 0.312 4.625 4.320 -0.013 0.000 0.275 212 A C 0.681 178.059 177.584 -0.343 0.000 1.133 212 A CA 0.017 51.924 52.037 -0.217 0.000 0.797 212 A CB -0.083 18.733 19.000 -0.307 0.000 1.081 212 A HN 0.691 nan 8.150 nan 0.000 0.510 213 R N 2.602 122.921 120.500 -0.302 0.000 2.617 213 R HA 0.152 4.485 4.340 -0.013 0.000 0.432 213 R C -0.913 175.298 176.300 -0.148 0.000 1.018 213 R CA -0.055 55.904 56.100 -0.234 0.000 1.077 213 R CB -0.220 30.022 30.300 -0.098 0.000 1.394 213 R HN 0.758 nan 8.270 nan 0.000 0.608 214 F N -1.323 118.615 119.950 -0.020 0.000 2.375 214 F HA 0.436 4.958 4.527 -0.010 0.000 0.317 214 F C 1.824 177.603 175.800 -0.035 0.000 1.124 214 F CA -0.960 57.026 58.000 -0.024 0.000 1.050 214 F CB 0.630 39.621 39.000 -0.014 0.000 1.314 214 F HN -0.134 nan 8.300 nan 0.000 0.511 215 E N 0.354 120.683 120.200 0.214 0.000 2.072 215 E HA -0.183 4.159 4.350 -0.013 0.000 0.191 215 E C 2.154 178.830 176.600 0.126 0.000 0.985 215 E CA 1.741 58.213 56.400 0.119 0.000 0.801 215 E CB -0.073 29.701 29.700 0.123 0.000 0.750 215 E HN 0.814 nan 8.360 nan 0.000 0.452 216 S N 0.819 116.613 115.700 0.157 0.000 2.399 216 S HA -0.178 4.285 4.470 -0.013 0.000 0.231 216 S C 1.869 176.307 174.600 -0.271 0.000 1.022 216 S CA 1.200 59.408 58.200 0.014 0.000 0.983 216 S CB -0.585 62.623 63.200 0.014 0.000 0.803 216 S HN 0.417 nan 8.310 nan 0.000 0.480 217 I N 1.252 121.652 120.570 -0.283 0.000 3.793 217 I HA 0.340 4.502 4.170 -0.013 0.000 0.315 217 I C 1.540 177.653 176.117 -0.006 0.000 1.275 217 I CA 0.215 61.270 61.300 -0.408 0.000 1.214 217 I CB -0.258 37.492 38.000 -0.416 0.000 1.018 217 I HN 0.338 nan 8.210 nan 0.000 0.439 218 S N 0.313 116.024 115.700 0.018 0.000 2.557 218 S HA 0.268 4.731 4.470 -0.013 0.000 0.223 218 S C 0.944 175.612 174.600 0.112 0.000 0.969 218 S CA -0.545 57.703 58.200 0.081 0.000 0.927 218 S CB -0.386 62.834 63.200 0.033 0.000 0.806 218 S HN 0.488 nan 8.310 nan 0.000 0.489 219 R N 2.125 122.682 120.500 0.096 0.000 3.235 219 R HA 0.304 4.636 4.340 -0.013 0.000 0.232 219 R C -0.714 175.404 176.300 -0.303 0.000 1.475 219 R CA -0.338 55.542 56.100 -0.367 0.000 1.405 219 R CB -0.082 30.168 30.300 -0.083 0.000 1.266 219 R HN 0.347 nan 8.270 nan 0.000 0.650 220 I N 3.634 123.954 120.570 -0.417 0.000 2.421 220 I HA 0.065 4.227 4.170 -0.013 0.000 0.291 220 I C 0.596 176.532 176.117 -0.302 0.000 1.089 220 I CA 0.145 61.260 61.300 -0.307 0.000 1.354 220 I CB -0.584 37.242 38.000 -0.290 0.000 1.413 220 I HN 0.635 nan 8.210 nan 0.000 0.513 221 E N 3.046 123.139 120.200 -0.178 0.000 2.422 221 E HA 0.359 4.701 4.350 -0.013 0.000 0.280 221 E C -1.307 175.437 176.600 0.240 0.000 1.091 221 E CA -0.948 55.444 56.400 -0.013 0.000 0.849 221 E CB 0.769 30.594 29.700 0.209 0.000 1.353 221 E HN 0.243 nan 8.360 nan 0.000 0.449 222 T N 2.000 116.721 114.554 0.278 0.000 2.779 222 T HA 0.213 4.556 4.350 -0.013 0.000 0.296 222 T C 0.109 174.910 174.700 0.169 0.000 0.938 222 T CA -0.407 61.803 62.100 0.182 0.000 1.119 222 T CB 0.161 69.040 68.868 0.019 0.000 0.891 222 T HN 0.211 nan 8.240 nan 0.000 0.526 223 R N 2.161 122.812 120.500 0.250 0.000 2.774 223 R HA 0.063 4.395 4.340 -0.013 0.000 0.269 223 R C 1.432 177.820 176.300 0.148 0.000 1.068 223 R CA -0.462 55.767 56.100 0.215 0.000 1.180 223 R CB 0.413 30.869 30.300 0.259 0.000 1.077 223 R HN 0.629 nan 8.270 nan 0.000 0.513 224 E N 1.327 121.608 120.200 0.135 0.000 2.204 224 E HA -0.191 4.151 4.350 -0.013 0.000 0.195 224 E C 1.214 177.873 176.600 0.099 0.000 0.990 224 E CA 1.839 58.297 56.400 0.096 0.000 0.821 224 E CB -0.014 29.740 29.700 0.089 0.000 0.750 224 E HN 0.608 nan 8.360 nan 0.000 0.477 225 D N 0.247 120.727 120.400 0.132 0.000 2.117 225 D HA -0.201 4.432 4.640 -0.013 0.000 0.197 225 D C 1.682 178.113 176.300 0.219 0.000 0.987 225 D CA 1.003 55.100 54.000 0.161 0.000 0.829 225 D CB -0.318 40.575 40.800 0.156 0.000 0.961 225 D HN 0.256 nan 8.370 nan 0.000 0.460 226 I N 0.583 121.254 120.570 0.169 0.000 2.716 226 I HA -0.040 4.123 4.170 -0.013 0.000 0.259 226 I C 2.400 178.585 176.117 0.114 0.000 1.172 226 I CA 0.308 61.700 61.300 0.154 0.000 1.478 226 I CB -0.886 37.101 38.000 -0.022 0.000 1.104 226 I HN 0.083 nan 8.210 nan 0.000 0.439 227 K N 1.751 122.176 120.400 0.041 0.000 2.052 227 K HA -0.195 4.117 4.320 -0.013 0.000 0.215 227 K C -0.681 175.880 176.600 -0.064 0.000 1.053 227 K CA 2.159 58.439 56.287 -0.011 0.000 0.934 227 K CB -0.852 31.648 32.500 -0.000 0.000 0.717 227 K HN 0.179 nan 8.250 nan 0.000 0.450 228 P HA -0.113 nan 4.420 nan 0.000 0.225 228 P C 0.280 177.316 177.300 -0.442 0.000 1.148 228 P CA 1.141 64.041 63.100 -0.332 0.000 0.779 228 P CB 0.016 31.421 31.700 -0.492 0.000 0.780 229 F N -1.805 118.082 119.950 -0.105 0.000 2.693 229 F HA 0.195 4.714 4.527 -0.014 0.000 0.303 229 F C 1.917 177.608 175.800 -0.182 0.000 1.097 229 F CA -0.042 57.881 58.000 -0.128 0.000 1.330 229 F CB -0.441 38.488 39.000 -0.118 0.000 1.067 229 F HN -0.210 nan 8.300 nan 0.000 0.565 230 L N -0.412 120.747 121.223 -0.107 0.000 2.109 230 L HA -0.079 4.253 4.340 -0.013 0.000 0.207 230 L C 2.676 179.250 176.870 -0.492 0.000 1.086 230 L CA 1.322 55.981 54.840 -0.303 0.000 0.760 230 L CB -0.964 40.938 42.059 -0.261 0.000 0.910 230 L HN 0.303 nan 8.230 nan 0.000 0.437 231 G N -0.547 108.057 108.800 -0.326 0.000 2.408 231 G HA2 -0.281 3.671 3.960 -0.013 0.000 0.217 231 G HA3 -0.281 3.671 3.960 -0.013 0.000 0.217 231 G C 1.454 176.228 174.900 -0.210 0.000 1.150 231 G CA 0.634 45.551 45.100 -0.305 0.000 0.776 231 G HN 0.407 nan 8.290 nan 0.000 0.542 232 E N 0.018 120.152 120.200 -0.110 0.000 2.150 232 E HA -0.062 4.280 4.350 -0.013 0.000 0.193 232 E C 2.433 179.033 176.600 0.000 0.000 0.985 232 E CA 0.508 56.895 56.400 -0.021 0.000 0.814 232 E CB -0.155 29.587 29.700 0.070 0.000 0.752 232 E HN 0.543 nan 8.360 nan 0.000 0.466 233 I N 0.357 120.901 120.570 -0.044 0.000 2.252 233 I HA -0.163 3.999 4.170 -0.013 0.000 0.245 233 I C 2.544 178.637 176.117 -0.041 0.000 1.102 233 I CA 1.083 62.415 61.300 0.053 0.000 1.385 233 I CB -0.629 37.364 38.000 -0.012 0.000 1.064 233 I HN 0.229 nan 8.210 nan 0.000 0.414 234 G N 1.074 109.690 108.800 -0.307 0.000 2.442 234 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.219 234 G HA3 -0.246 3.706 3.960 -0.013 0.000 0.219 234 G C 1.712 176.596 174.900 -0.028 0.000 1.141 234 G CA 0.572 45.551 45.100 -0.202 0.000 0.763 234 G HN 0.341 nan 8.290 nan 0.000 0.554 235 K N 0.220 120.599 120.400 -0.035 0.000 2.211 235 K HA -0.065 4.247 4.320 -0.013 0.000 0.204 235 K C 2.141 178.764 176.600 0.039 0.000 1.047 235 K CA 1.058 57.350 56.287 0.007 0.000 0.935 235 K CB 0.025 32.529 32.500 0.008 0.000 0.728 235 K HN 0.285 nan 8.250 nan 0.000 0.452 236 E N 0.518 120.758 120.200 0.065 0.000 2.435 236 E HA -0.035 4.308 4.350 -0.013 0.000 0.195 236 E C 0.709 177.329 176.600 0.033 0.000 1.029 236 E CA 0.413 56.852 56.400 0.065 0.000 0.865 236 E CB 0.274 30.039 29.700 0.108 0.000 0.833 236 E HN 0.146 nan 8.360 nan 0.000 0.510 237 V N -1.724 118.225 119.914 0.058 0.000 2.864 237 V HA 0.345 4.457 4.120 -0.013 0.000 0.314 237 V C 0.500 176.626 176.094 0.053 0.000 1.073 237 V CA -0.867 61.469 62.300 0.060 0.000 0.956 237 V CB 2.247 34.141 31.823 0.119 0.000 1.023 237 V HN -0.240 nan 8.190 nan 0.000 0.435 238 D N 2.201 122.610 120.400 0.015 0.000 2.240 238 D HA 0.227 4.859 4.640 -0.013 0.000 0.206 238 D C 0.803 177.113 176.300 0.018 0.000 0.963 238 D CA 1.653 55.649 54.000 -0.006 0.000 0.863 238 D CB 0.863 41.617 40.800 -0.076 0.000 0.973 238 D HN 0.891 nan 8.370 nan 0.000 0.501 239 G N -0.328 108.499 108.800 0.046 0.000 2.660 239 G HA2 0.597 4.549 3.960 -0.013 0.000 0.294 239 G HA3 0.597 4.549 3.960 -0.013 0.000 0.294 239 G C -1.724 173.275 174.900 0.164 0.000 1.369 239 G CA -0.408 44.782 45.100 0.150 0.000 0.912 239 G HN 0.158 nan 8.290 nan 0.000 0.479 240 A N 0.472 123.359 122.820 0.113 0.000 2.393 240 A HA 0.797 5.109 4.320 -0.013 0.000 0.306 240 A C -0.888 176.603 177.584 -0.156 0.000 1.050 240 A CA -0.557 51.406 52.037 -0.122 0.000 0.724 240 A CB 1.128 19.755 19.000 -0.622 0.000 1.248 240 A HN 0.638 nan 8.150 nan 0.000 0.424 241 I N 2.907 123.465 120.570 -0.021 0.000 2.355 241 I HA 0.409 4.572 4.170 -0.013 0.000 0.288 241 I C -1.237 175.006 176.117 0.210 0.000 0.999 241 I CA -0.287 61.024 61.300 0.019 0.000 1.163 241 I CB 1.099 39.143 38.000 0.073 0.000 1.316 241 I HN 0.429 nan 8.210 nan 0.000 0.454 242 F N 4.379 124.331 119.950 0.003 0.000 2.469 242 F HA 0.676 5.193 4.527 -0.016 0.000 0.332 242 F C 0.479 176.318 175.800 0.065 0.000 1.103 242 F CA -1.169 56.847 58.000 0.025 0.000 0.979 242 F CB 1.933 41.058 39.000 0.208 0.000 1.137 242 F HN 0.485 nan 8.300 nan 0.000 0.463 243 S N -0.412 115.350 115.700 0.104 0.000 2.636 243 S HA 0.716 5.178 4.470 -0.013 0.000 0.268 243 S C -0.004 174.467 174.600 -0.216 0.000 1.159 243 S CA -0.326 57.862 58.200 -0.019 0.000 0.815 243 S CB 1.526 64.759 63.200 0.055 0.000 1.130 243 S HN 1.546 nan 8.310 nan 0.000 0.471 244 G N -0.368 108.319 108.800 -0.187 0.000 2.176 244 G HA2 -0.246 3.707 3.960 -0.013 0.000 0.232 244 G HA3 -0.246 3.707 3.960 -0.013 0.000 0.232 244 G C 0.395 175.157 174.900 -0.230 0.000 0.986 244 G CA 0.350 45.342 45.100 -0.180 0.000 0.643 244 G HN 0.808 nan 8.290 nan 0.000 0.522 245 Y N 1.579 121.863 120.300 -0.027 0.000 2.256 245 Y HA -0.195 4.343 4.550 -0.019 0.000 0.288 245 Y C 3.012 178.869 175.900 -0.072 0.000 1.155 245 Y CA 1.945 60.011 58.100 -0.056 0.000 1.203 245 Y CB -0.262 38.187 38.460 -0.018 0.000 0.980 245 Y HN 0.568 nan 8.280 nan 0.000 0.530 246 Q N 0.195 120.006 119.800 0.018 0.000 2.308 246 Q HA -0.133 4.200 4.340 -0.013 0.000 0.209 246 Q C 2.034 178.009 176.000 -0.042 0.000 0.985 246 Q CA 1.698 57.469 55.803 -0.053 0.000 0.881 246 Q CB -1.134 27.532 28.738 -0.120 0.000 0.917 246 Q HN 0.513 nan 8.270 nan 0.000 0.443 247 G N 1.117 109.892 108.800 -0.042 0.000 2.744 247 G HA2 0.157 4.109 3.960 -0.013 0.000 0.211 247 G HA3 0.157 4.109 3.960 -0.013 0.000 0.211 247 G C 0.742 175.631 174.900 -0.019 0.000 1.143 247 G CA -0.314 44.758 45.100 -0.046 0.000 0.788 247 G HN 0.206 nan 8.290 nan 0.000 0.534 248 L N -0.120 121.116 121.223 0.022 0.000 2.476 248 L HA 0.365 4.698 4.340 -0.013 0.000 0.264 248 L C 0.877 177.767 176.870 0.035 0.000 1.224 248 L CA -0.246 54.647 54.840 0.089 0.000 0.821 248 L CB 0.524 42.681 42.059 0.163 0.000 1.101 248 L HN 0.041 nan 8.230 nan 0.000 0.488 249 R N -0.667 119.829 120.500 -0.006 0.000 2.832 249 R HA 0.307 4.639 4.340 -0.013 0.000 0.271 249 R C 0.824 177.055 176.300 -0.115 0.000 0.996 249 R CA -0.593 55.373 56.100 -0.223 0.000 0.977 249 R CB 1.752 31.655 30.300 -0.661 0.000 1.168 249 R HN 0.635 nan 8.270 nan 0.000 0.482 250 T N 1.163 115.667 114.554 -0.083 0.000 2.607 250 T HA -0.123 4.220 4.350 -0.013 0.000 0.267 250 T C 0.469 175.190 174.700 0.035 0.000 1.049 250 T CA 1.455 63.557 62.100 0.003 0.000 1.162 250 T CB 0.054 68.915 68.868 -0.012 0.000 0.863 250 T HN 0.210 nan 8.240 nan 0.000 0.424 251 K N 0.261 120.609 120.400 -0.087 0.000 2.426 251 K HA 0.533 4.846 4.320 -0.013 0.000 0.251 251 K C -1.625 174.874 176.600 -0.169 0.000 0.941 251 K CA -0.591 55.702 56.287 0.009 0.000 0.808 251 K CB 2.084 34.595 32.500 0.019 0.000 1.265 251 K HN 0.250 nan 8.250 nan 0.000 0.432 252 Y N -0.195 120.150 120.300 0.075 0.000 2.509 252 Y HA 0.144 4.685 4.550 -0.014 0.000 0.341 252 Y C 1.796 177.721 175.900 0.042 0.000 1.038 252 Y CA -0.402 57.742 58.100 0.074 0.000 1.089 252 Y CB 2.037 40.570 38.460 0.121 0.000 1.241 252 Y HN 0.605 nan 8.280 nan 0.000 0.468 253 S N 0.676 116.481 115.700 0.176 0.000 2.390 253 S HA -0.268 4.194 4.470 -0.013 0.000 0.234 253 S C 1.195 175.848 174.600 0.089 0.000 1.063 253 S CA 2.219 60.485 58.200 0.110 0.000 1.108 253 S CB -0.402 62.860 63.200 0.103 0.000 0.975 253 S HN 0.909 nan 8.310 nan 0.000 0.442 254 D N -0.136 120.320 120.400 0.094 0.000 2.323 254 D HA 0.246 4.878 4.640 -0.013 0.000 0.239 254 D C 1.140 177.440 176.300 -0.000 0.000 1.129 254 D CA 0.792 54.812 54.000 0.032 0.000 0.865 254 D CB -0.622 40.183 40.800 0.009 0.000 0.913 254 D HN 0.488 nan 8.370 nan 0.000 0.517 255 G N 0.029 108.851 108.800 0.037 0.000 2.241 255 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.244 255 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.244 255 G C 0.432 175.333 174.900 0.002 0.000 0.998 255 G CA 0.176 45.286 45.100 0.017 0.000 0.621 255 G HN 0.492 nan 8.290 nan 0.000 0.519 256 K N 1.314 121.679 120.400 -0.059 0.000 2.234 256 K HA 0.456 4.769 4.320 -0.013 0.000 0.251 256 K C 0.280 176.993 176.600 0.190 0.000 1.011 256 K CA 0.847 57.040 56.287 -0.157 0.000 0.889 256 K CB 0.292 32.459 32.500 -0.554 0.000 1.011 256 K HN 0.562 nan 8.250 nan 0.000 0.505 257 D N -1.373 119.161 120.400 0.223 0.000 2.744 257 D HA 0.254 4.886 4.640 -0.013 0.000 0.304 257 D C 0.257 176.845 176.300 0.481 0.000 1.179 257 D CA -0.584 53.661 54.000 0.409 0.000 1.024 257 D CB 0.402 41.337 40.800 0.225 0.000 1.453 257 D HN 0.333 nan 8.370 nan 0.000 0.529 258 A N 0.230 123.313 122.820 0.439 0.000 1.908 258 A HA -0.251 4.061 4.320 -0.013 0.000 0.218 258 A C 1.713 179.468 177.584 0.285 0.000 1.181 258 A CA 1.963 54.239 52.037 0.398 0.000 0.627 258 A CB -1.357 17.797 19.000 0.257 0.000 0.818 258 A HN 0.681 nan 8.150 nan 0.000 0.445 259 N N -2.048 116.772 118.700 0.200 0.000 2.149 259 N HA -0.226 4.506 4.740 -0.013 0.000 0.188 259 N C 1.736 177.299 175.510 0.089 0.000 1.019 259 N CA 1.548 54.675 53.050 0.127 0.000 0.857 259 N CB -0.312 38.236 38.487 0.101 0.000 0.997 259 N HN 0.699 nan 8.380 nan 0.000 0.426 260 Y N 0.802 121.077 120.300 -0.042 0.000 2.128 260 Y HA -0.295 4.247 4.550 -0.013 0.000 0.284 260 Y C 1.679 177.420 175.900 -0.266 0.000 1.154 260 Y CA 1.603 59.584 58.100 -0.198 0.000 1.149 260 Y CB -0.441 37.817 38.460 -0.338 0.000 0.976 260 Y HN 0.074 nan 8.280 nan 0.000 0.505 261 Y N -0.009 120.363 120.300 0.119 0.000 2.274 261 Y HA -0.195 4.347 4.550 -0.013 0.000 0.290 261 Y C 2.288 178.153 175.900 -0.058 0.000 1.145 261 Y CA 1.426 59.520 58.100 -0.012 0.000 1.203 261 Y CB -0.513 37.979 38.460 0.054 0.000 0.984 261 Y HN 0.170 nan 8.280 nan 0.000 0.533 262 L N -0.723 120.565 121.223 0.108 0.000 2.217 262 L HA -0.133 4.199 4.340 -0.013 0.000 0.211 262 L C 2.328 179.190 176.870 -0.013 0.000 1.107 262 L CA 0.918 55.795 54.840 0.061 0.000 0.783 262 L CB -0.336 41.764 42.059 0.069 0.000 0.919 262 L HN 0.135 nan 8.230 nan 0.000 0.442 263 R N -0.120 120.328 120.500 -0.087 0.000 2.115 263 R HA -0.106 4.226 4.340 -0.013 0.000 0.230 263 R C 2.330 178.544 176.300 -0.144 0.000 1.111 263 R CA 0.987 57.012 56.100 -0.125 0.000 0.976 263 R CB -0.181 30.015 30.300 -0.172 0.000 0.870 263 R HN 0.339 nan 8.270 nan 0.000 0.445 264 R N 0.194 120.571 120.500 -0.205 0.000 2.115 264 R HA -0.002 4.330 4.340 -0.013 0.000 0.226 264 R C 2.263 178.555 176.300 -0.013 0.000 1.100 264 R CA 1.104 57.117 56.100 -0.144 0.000 0.980 264 R CB -0.183 29.994 30.300 -0.204 0.000 0.875 264 R HN 0.175 nan 8.270 nan 0.000 0.445 265 A N 1.512 124.346 122.820 0.023 0.000 1.898 265 A HA -0.171 4.141 4.320 -0.013 0.000 0.216 265 A C 1.839 179.522 177.584 0.165 0.000 1.181 265 A CA 1.274 53.382 52.037 0.119 0.000 0.620 265 A CB -0.187 18.923 19.000 0.183 0.000 0.819 265 A HN 0.177 nan 8.150 nan 0.000 0.442 266 K N -0.098 120.351 120.400 0.082 0.000 2.097 266 K HA -0.160 4.152 4.320 -0.013 0.000 0.206 266 K C 1.892 178.525 176.600 0.056 0.000 1.049 266 K CA 1.604 57.923 56.287 0.054 0.000 0.933 266 K CB -0.196 32.269 32.500 -0.058 0.000 0.717 266 K HN 0.651 nan 8.250 nan 0.000 0.442 267 E N 0.921 121.139 120.200 0.030 0.000 2.110 267 E HA -0.194 4.148 4.350 -0.013 0.000 0.193 267 E C 1.533 178.199 176.600 0.111 0.000 0.988 267 E CA 1.197 57.615 56.400 0.030 0.000 0.804 267 E CB -0.084 29.609 29.700 -0.013 0.000 0.745 267 E HN 0.284 nan 8.360 nan 0.000 0.458 268 D N 0.897 121.411 120.400 0.191 0.000 2.117 268 D HA -0.123 4.510 4.640 -0.013 0.000 0.197 268 D C 2.001 178.615 176.300 0.523 0.000 0.987 268 D CA 0.833 55.036 54.000 0.339 0.000 0.829 268 D CB -0.213 40.809 40.800 0.369 0.000 0.961 268 D HN 0.171 nan 8.370 nan 0.000 0.460 269 I N 0.552 121.410 120.570 0.480 0.000 2.179 269 I HA -0.227 3.935 4.170 -0.013 0.000 0.242 269 I C 2.355 178.654 176.117 0.304 0.000 1.088 269 I CA 0.680 62.259 61.300 0.465 0.000 1.357 269 I CB -0.102 38.124 38.000 0.377 0.000 1.051 269 I HN -0.051 nan 8.210 nan 0.000 0.409 270 I N 0.425 121.107 120.570 0.187 0.000 2.151 270 I HA -0.304 3.858 4.170 -0.013 0.000 0.243 270 I C 2.555 178.721 176.117 0.081 0.000 1.080 270 I CA 1.339 62.700 61.300 0.100 0.000 1.339 270 I CB -0.398 37.623 38.000 0.035 0.000 1.039 270 I HN 0.248 nan 8.210 nan 0.000 0.409 271 E N 0.407 120.649 120.200 0.070 0.000 2.077 271 E HA -0.194 4.148 4.350 -0.013 0.000 0.193 271 E C 2.188 178.714 176.600 -0.123 0.000 0.989 271 E CA 1.549 57.912 56.400 -0.061 0.000 0.800 271 E CB -0.394 29.227 29.700 -0.133 0.000 0.746 271 E HN 0.462 nan 8.360 nan 0.000 0.452 272 F N 1.440 121.416 119.950 0.044 0.000 2.163 272 F HA -0.073 4.449 4.527 -0.009 0.000 0.297 272 F C 2.387 178.200 175.800 0.021 0.000 1.094 272 F CA 0.946 58.956 58.000 0.017 0.000 1.290 272 F CB -0.051 38.954 39.000 0.010 0.000 1.017 272 F HN -0.113 nan 8.300 nan 0.000 0.483 273 K N 0.139 120.668 120.400 0.215 0.000 2.217 273 K HA -0.152 4.161 4.320 -0.013 0.000 0.202 273 K C 1.997 178.651 176.600 0.089 0.000 1.051 273 K CA 0.766 57.142 56.287 0.148 0.000 0.952 273 K CB -0.319 32.267 32.500 0.144 0.000 0.736 273 K HN 0.248 nan 8.250 nan 0.000 0.453 274 E N 1.369 121.602 120.200 0.056 0.000 2.204 274 E HA -0.129 4.213 4.350 -0.013 0.000 0.194 274 E C 0.746 177.352 176.600 0.010 0.000 0.989 274 E CA 0.850 57.264 56.400 0.022 0.000 0.824 274 E CB 0.322 30.021 29.700 -0.002 0.000 0.756 274 E HN 0.033 nan 8.360 nan 0.000 0.477 275 K N 1.321 121.723 120.400 0.004 0.000 2.504 275 K HA 0.008 4.321 4.320 -0.013 0.000 0.199 275 K C -0.281 176.339 176.600 0.033 0.000 1.028 275 K CA 0.086 56.374 56.287 0.001 0.000 1.164 275 K CB 0.192 32.669 32.500 -0.039 0.000 0.877 275 K HN 0.083 nan 8.250 nan 0.000 0.508 276 D N 0.230 120.661 120.400 0.053 0.000 2.945 276 D HA -0.138 4.495 4.640 -0.013 0.000 0.225 276 D C -0.294 176.056 176.300 0.083 0.000 1.158 276 D CA 0.520 54.558 54.000 0.063 0.000 0.805 276 D CB -1.821 39.004 40.800 0.042 0.000 1.098 276 D HN -0.008 nan 8.370 nan 0.000 0.426 277 V N 0.690 120.675 119.914 0.118 0.000 2.530 277 V HA 0.095 4.208 4.120 -0.013 0.000 0.282 277 V C 0.945 177.129 176.094 0.149 0.000 1.048 277 V CA -0.218 62.171 62.300 0.148 0.000 0.997 277 V CB 1.546 33.513 31.823 0.240 0.000 0.987 277 V HN -0.085 nan 8.190 nan 0.000 0.477 278 K N 4.910 125.410 120.400 0.167 0.000 2.218 278 K HA 0.546 4.858 4.320 -0.013 0.000 0.276 278 K C -0.526 176.242 176.600 0.279 0.000 1.022 278 K CA -0.132 56.308 56.287 0.254 0.000 0.946 278 K CB 1.317 34.031 32.500 0.356 0.000 1.000 278 K HN 0.511 nan 8.250 nan 0.000 0.468 279 I N 2.597 123.261 120.570 0.157 0.000 2.389 279 I HA 0.137 4.299 4.170 -0.013 0.000 0.288 279 I C 0.236 176.235 176.117 -0.196 0.000 0.999 279 I CA -0.698 60.543 61.300 -0.098 0.000 1.129 279 I CB 1.341 39.199 38.000 -0.236 0.000 1.288 279 I HN 0.411 nan 8.210 nan 0.000 0.444 280 H N 6.539 125.220 119.070 -0.648 0.000 2.458 280 H HA 0.514 5.059 4.556 -0.018 0.000 0.330 280 H C -1.486 173.632 175.328 -0.350 0.000 1.111 280 H CA -0.486 55.111 56.048 -0.752 0.000 1.245 280 H CB 1.963 30.826 29.762 -1.498 0.000 1.456 280 H HN 0.265 nan 8.280 nan 0.000 0.488 281 V N 5.053 124.591 119.914 -0.626 0.000 2.417 281 V HA 0.061 4.173 4.120 -0.013 0.000 0.291 281 V C -0.048 175.811 176.094 -0.393 0.000 1.024 281 V CA -0.740 61.413 62.300 -0.246 0.000 0.861 281 V CB 1.524 33.315 31.823 -0.053 0.000 0.985 281 V HN 0.710 nan 8.190 nan 0.000 0.436 282 E N 3.877 124.085 120.200 0.014 0.000 2.046 282 E HA 0.370 4.713 4.350 -0.013 0.000 0.279 282 E C -0.764 175.953 176.600 0.196 0.000 0.989 282 E CA -0.271 56.221 56.400 0.153 0.000 0.798 282 E CB 0.683 30.524 29.700 0.235 0.000 1.086 282 E HN 0.447 nan 8.360 nan 0.000 0.399 283 F N 3.123 123.080 119.950 0.012 0.000 2.390 283 F HA 0.593 5.088 4.527 -0.053 0.000 0.307 283 F C 0.216 176.045 175.800 0.048 0.000 1.227 283 F CA 0.408 58.424 58.000 0.026 0.000 1.179 283 F CB 0.748 39.729 39.000 -0.032 0.000 1.280 283 F HN 0.557 nan 8.300 nan 0.000 0.548 284 A N 1.349 123.939 122.820 -0.383 0.000 2.610 284 A HA 0.458 4.771 4.320 -0.013 0.000 0.291 284 A C -1.131 176.261 177.584 -0.320 0.000 1.086 284 A CA -0.505 51.395 52.037 -0.228 0.000 0.677 284 A CB 0.833 19.724 19.000 -0.181 0.000 1.278 284 A HN 0.658 nan 8.150 nan 0.000 0.414 285 S N -0.055 115.568 115.700 -0.128 0.000 2.533 285 S HA 0.439 4.901 4.470 -0.013 0.000 0.282 285 S C -0.442 174.079 174.600 -0.132 0.000 1.304 285 S CA -0.003 58.147 58.200 -0.083 0.000 1.063 285 S CB -0.290 62.895 63.200 -0.024 0.000 0.881 285 S HN 1.284 nan 8.310 nan 0.000 0.493 286 V N 7.025 126.872 119.914 -0.111 0.000 2.380 286 V HA 0.281 4.393 4.120 -0.013 0.000 0.286 286 V C 1.049 177.125 176.094 -0.029 0.000 1.015 286 V CA -0.602 61.643 62.300 -0.091 0.000 0.834 286 V CB 1.140 32.897 31.823 -0.110 0.000 1.009 286 V HN 1.048 nan 8.190 nan 0.000 0.428 287 Q N 3.105 122.888 119.800 -0.028 0.000 2.079 287 Q HA -0.128 4.204 4.340 -0.013 0.000 0.200 287 Q C 0.758 176.753 176.000 -0.008 0.000 0.974 287 Q CA 1.502 57.297 55.803 -0.015 0.000 0.840 287 Q CB 0.195 28.922 28.738 -0.017 0.000 0.898 287 Q HN 0.825 nan 8.270 nan 0.000 0.430 288 D N -0.159 120.237 120.400 -0.008 0.000 2.358 288 D HA 0.017 4.650 4.640 -0.013 0.000 0.258 288 D C 0.576 176.885 176.300 0.015 0.000 1.223 288 D CA 0.037 54.037 54.000 0.001 0.000 0.886 288 D CB 0.773 41.572 40.800 -0.001 0.000 1.120 288 D HN 0.160 nan 8.370 nan 0.000 0.482 289 R N 3.104 123.613 120.500 0.016 0.000 2.115 289 R HA -0.118 4.214 4.340 -0.013 0.000 0.230 289 R C 1.844 178.166 176.300 0.037 0.000 1.111 289 R CA 1.045 57.162 56.100 0.027 0.000 0.976 289 R CB -0.020 30.291 30.300 0.018 0.000 0.870 289 R HN 0.401 nan 8.270 nan 0.000 0.445 290 K N 0.890 121.309 120.400 0.032 0.000 2.001 290 K HA -0.141 4.171 4.320 -0.013 0.000 0.208 290 K C 1.960 178.590 176.600 0.050 0.000 1.048 290 K CA 1.056 57.366 56.287 0.038 0.000 0.932 290 K CB -0.153 32.367 32.500 0.033 0.000 0.715 290 K HN 0.017 nan 8.250 nan 0.000 0.437 291 L N 1.675 122.926 121.223 0.047 0.000 2.083 291 L HA -0.104 4.229 4.340 -0.013 0.000 0.209 291 L C 2.415 179.325 176.870 0.067 0.000 1.083 291 L CA 1.629 56.503 54.840 0.057 0.000 0.752 291 L CB -0.554 41.530 42.059 0.042 0.000 0.899 291 L HN 0.196 nan 8.230 nan 0.000 0.433 292 R N -0.375 120.165 120.500 0.066 0.000 2.083 292 R HA -0.257 4.075 4.340 -0.013 0.000 0.237 292 R C 2.382 178.764 176.300 0.136 0.000 1.137 292 R CA 1.952 58.117 56.100 0.109 0.000 0.951 292 R CB -0.195 30.171 30.300 0.110 0.000 0.851 292 R HN 0.291 nan 8.270 nan 0.000 0.434 293 K N 0.929 121.387 120.400 0.096 0.000 2.057 293 K HA -0.134 4.178 4.320 -0.013 0.000 0.207 293 K C 1.831 178.478 176.600 0.077 0.000 1.049 293 K CA 1.816 58.152 56.287 0.081 0.000 0.931 293 K CB 0.023 32.560 32.500 0.062 0.000 0.714 293 K HN 0.124 nan 8.250 nan 0.000 0.440 294 K N 0.115 120.561 120.400 0.076 0.000 2.063 294 K HA -0.114 4.199 4.320 -0.013 0.000 0.208 294 K C 2.094 178.733 176.600 0.065 0.000 1.048 294 K CA 1.849 58.180 56.287 0.074 0.000 0.928 294 K CB -0.263 32.285 32.500 0.080 0.000 0.713 294 K HN 0.183 nan 8.250 nan 0.000 0.442 295 I N 0.811 121.425 120.570 0.073 0.000 2.226 295 I HA -0.279 3.883 4.170 -0.013 0.000 0.245 295 I C 2.196 178.340 176.117 0.045 0.000 1.100 295 I CA 1.224 62.549 61.300 0.041 0.000 1.374 295 I CB -0.207 37.853 38.000 0.100 0.000 1.057 295 I HN 0.114 nan 8.210 nan 0.000 0.413 296 I N 0.043 120.668 120.570 0.092 0.000 2.202 296 I HA -0.261 3.901 4.170 -0.013 0.000 0.242 296 I C 2.537 178.643 176.117 -0.018 0.000 1.091 296 I CA 1.522 62.831 61.300 0.016 0.000 1.368 296 I CB -0.471 37.536 38.000 0.013 0.000 1.058 296 I HN 0.193 nan 8.210 nan 0.000 0.410 297 T N 0.475 115.045 114.554 0.026 0.000 2.737 297 T HA -0.123 4.219 4.350 -0.013 0.000 0.265 297 T C 1.721 176.488 174.700 0.111 0.000 1.038 297 T CA 1.356 63.485 62.100 0.048 0.000 1.144 297 T CB -0.254 68.660 68.868 0.078 0.000 0.866 297 T HN 0.334 nan 8.240 nan 0.000 0.434 298 N N 0.406 119.178 118.700 0.121 0.000 2.300 298 N HA 0.037 4.769 4.740 -0.013 0.000 0.179 298 N C 1.433 177.106 175.510 0.272 0.000 1.016 298 N CA 0.869 54.042 53.050 0.206 0.000 0.876 298 N CB 0.151 38.692 38.487 0.091 0.000 0.979 298 N HN 0.279 nan 8.380 nan 0.000 0.432 299 I N 0.806 121.410 120.570 0.056 0.000 3.136 299 I HA 0.034 4.196 4.170 -0.013 0.000 0.262 299 I C 2.290 178.373 176.117 -0.057 0.000 1.132 299 I CA 0.399 61.697 61.300 -0.003 0.000 1.450 299 I CB -1.116 36.691 38.000 -0.321 0.000 1.315 299 I HN -0.031 nan 8.210 nan 0.000 0.460 300 L N 1.350 122.465 121.223 -0.180 0.000 2.042 300 L HA -0.140 4.192 4.340 -0.013 0.000 0.210 300 L C -0.441 176.262 176.870 -0.277 0.000 1.076 300 L CA 1.740 56.406 54.840 -0.289 0.000 0.749 300 L CB -2.044 39.821 42.059 -0.325 0.000 0.893 300 L HN 0.167 nan 8.230 nan 0.000 0.432 301 P HA -0.118 nan 4.420 nan 0.000 0.230 301 P C 1.053 178.010 177.300 -0.572 0.000 1.158 301 P CA 1.321 64.070 63.100 -0.585 0.000 0.769 301 P CB -0.002 31.049 31.700 -1.080 0.000 0.807 302 F N -1.597 118.402 119.950 0.082 0.000 2.695 302 F HA 0.079 4.601 4.527 -0.009 0.000 0.303 302 F C 1.418 177.267 175.800 0.082 0.000 1.091 302 F CA -0.515 57.534 58.000 0.082 0.000 1.300 302 F CB 0.106 39.146 39.000 0.067 0.000 1.071 302 F HN -0.217 nan 8.300 nan 0.000 0.578 303 V N -3.399 116.587 119.914 0.120 0.000 3.369 303 V HA 0.467 4.579 4.120 -0.013 0.000 0.301 303 V C 0.244 176.395 176.094 0.095 0.000 1.184 303 V CA -0.618 61.724 62.300 0.070 0.000 1.013 303 V CB 1.337 33.140 31.823 -0.033 0.000 1.230 303 V HN -0.139 nan 8.190 nan 0.000 0.464 304 D N -0.100 120.350 120.400 0.083 0.000 2.840 304 D HA 0.168 4.800 4.640 -0.013 0.000 0.277 304 D C 0.815 177.234 176.300 0.198 0.000 1.066 304 D CA 1.060 55.178 54.000 0.198 0.000 0.979 304 D CB 0.524 41.481 40.800 0.262 0.000 1.157 304 D HN 0.582 nan 8.370 nan 0.000 0.466 305 S N 0.518 116.250 115.700 0.053 0.000 2.475 305 S HA 0.508 4.970 4.470 -0.013 0.000 0.298 305 S C -0.715 173.647 174.600 -0.397 0.000 1.119 305 S CA -0.485 57.716 58.200 0.001 0.000 1.085 305 S CB 1.208 64.505 63.200 0.161 0.000 1.028 305 S HN -0.131 nan 8.310 nan 0.000 0.489 306 V N 3.647 123.325 119.914 -0.392 0.000 2.531 306 V HA 0.694 4.806 4.120 -0.013 0.000 0.301 306 V C 0.576 176.512 176.094 -0.264 0.000 1.034 306 V CA -0.650 61.278 62.300 -0.619 0.000 0.865 306 V CB 1.696 32.938 31.823 -0.967 0.000 0.995 306 V HN 0.991 nan 8.190 nan 0.000 0.424 307 G N 5.197 113.855 108.800 -0.236 0.000 2.368 307 G HA2 0.777 4.730 3.960 -0.013 0.000 0.320 307 G HA3 0.777 4.730 3.960 -0.013 0.000 0.320 307 G C -0.739 174.205 174.900 0.073 0.000 1.158 307 G CA -0.448 44.735 45.100 0.139 0.000 0.912 307 G HN 0.867 nan 8.290 nan 0.000 0.456 308 I N -0.409 120.124 120.570 -0.061 0.000 3.042 308 I HA 0.755 4.918 4.170 -0.013 0.000 0.310 308 I C -1.005 174.807 176.117 -0.509 0.000 1.117 308 I CA -1.346 59.873 61.300 -0.136 0.000 1.003 308 I CB 2.752 40.691 38.000 -0.101 0.000 1.228 308 I HN 0.465 nan 8.210 nan 0.000 0.443 309 D N 1.609 121.815 120.400 -0.324 0.000 2.549 309 D HA 0.257 4.890 4.640 -0.013 0.000 0.270 309 D C 0.469 176.687 176.300 -0.136 0.000 1.181 309 D CA -0.349 53.460 54.000 -0.318 0.000 1.070 309 D CB 0.964 41.681 40.800 -0.139 0.000 1.154 309 D HN 0.710 nan 8.370 nan 0.000 0.602 310 E N -0.702 119.440 120.200 -0.096 0.000 2.077 310 E HA -0.143 4.200 4.350 -0.013 0.000 0.193 310 E C 1.959 178.576 176.600 0.028 0.000 0.989 310 E CA 1.303 57.686 56.400 -0.030 0.000 0.800 310 E CB -0.204 29.484 29.700 -0.020 0.000 0.746 310 E HN 0.560 nan 8.360 nan 0.000 0.452 311 A N 1.145 123.993 122.820 0.047 0.000 1.933 311 A HA -0.235 4.077 4.320 -0.013 0.000 0.218 311 A C 1.837 179.485 177.584 0.107 0.000 1.175 311 A CA 1.493 53.595 52.037 0.108 0.000 0.628 311 A CB -0.360 18.708 19.000 0.113 0.000 0.814 311 A HN 0.168 nan 8.150 nan 0.000 0.444 312 E N -0.343 119.910 120.200 0.089 0.000 2.208 312 E HA -0.055 4.288 4.350 -0.013 0.000 0.193 312 E C 1.736 178.370 176.600 0.056 0.000 0.988 312 E CA 0.688 57.169 56.400 0.135 0.000 0.828 312 E CB -0.222 29.614 29.700 0.227 0.000 0.763 312 E HN 0.698 nan 8.360 nan 0.000 0.478 313 I N 1.057 121.637 120.570 0.017 0.000 2.163 313 I HA -0.316 3.847 4.170 -0.013 0.000 0.243 313 I C 2.469 178.597 176.117 0.017 0.000 1.085 313 I CA 1.211 62.505 61.300 -0.010 0.000 1.347 313 I CB -0.288 37.710 38.000 -0.003 0.000 1.044 313 I HN 0.130 nan 8.210 nan 0.000 0.408 314 A N -0.183 122.676 122.820 0.065 0.000 1.897 314 A HA -0.197 4.115 4.320 -0.013 0.000 0.215 314 A C 2.235 179.858 177.584 0.064 0.000 1.181 314 A CA 1.121 53.208 52.037 0.083 0.000 0.620 314 A CB -0.523 18.567 19.000 0.149 0.000 0.821 314 A HN 0.436 nan 8.150 nan 0.000 0.443 315 Q N -0.527 119.318 119.800 0.075 0.000 2.135 315 Q HA -0.139 4.193 4.340 -0.013 0.000 0.204 315 Q C 1.961 178.008 176.000 0.078 0.000 0.981 315 Q CA 1.561 57.411 55.803 0.079 0.000 0.856 315 Q CB -0.303 28.511 28.738 0.127 0.000 0.902 315 Q HN 0.755 nan 8.270 nan 0.000 0.425 316 I N 0.216 120.811 120.570 0.042 0.000 2.233 316 I HA -0.274 3.888 4.170 -0.013 0.000 0.243 316 I C 2.128 178.255 176.117 0.016 0.000 1.093 316 I CA 0.871 62.161 61.300 -0.016 0.000 1.380 316 I CB -0.193 37.715 38.000 -0.153 0.000 1.067 316 I HN 0.180 nan 8.210 nan 0.000 0.413 317 L N -0.157 121.077 121.223 0.019 0.000 2.012 317 L HA -0.274 4.058 4.340 -0.013 0.000 0.210 317 L C 2.764 179.717 176.870 0.138 0.000 1.073 317 L CA 1.505 56.388 54.840 0.071 0.000 0.748 317 L CB -0.693 41.392 42.059 0.043 0.000 0.891 317 L HN 0.257 nan 8.230 nan 0.000 0.431 318 S N -0.076 115.677 115.700 0.088 0.000 2.368 318 S HA -0.193 4.270 4.470 -0.013 0.000 0.226 318 S C 1.897 176.537 174.600 0.066 0.000 1.044 318 S CA 1.921 60.162 58.200 0.069 0.000 1.062 318 S CB -0.319 62.899 63.200 0.029 0.000 0.931 318 S HN 0.364 nan 8.310 nan 0.000 0.440 319 V N -0.191 119.762 119.914 0.065 0.000 2.970 319 V HA 0.184 4.296 4.120 -0.013 0.000 0.260 319 V C 1.893 178.030 176.094 0.071 0.000 1.100 319 V CA 1.176 63.511 62.300 0.059 0.000 1.122 319 V CB -0.851 31.008 31.823 0.060 0.000 0.721 319 V HN 0.477 nan 8.190 nan 0.000 0.483 320 L N 1.270 122.563 121.223 0.118 0.000 2.599 320 L HA 0.402 4.734 4.340 -0.013 0.000 0.230 320 L C 1.879 178.827 176.870 0.131 0.000 1.141 320 L CA 0.849 55.792 54.840 0.172 0.000 0.877 320 L CB -0.345 41.874 42.059 0.266 0.000 1.009 320 L HN 0.653 nan 8.230 nan 0.000 0.447 321 G N -1.015 107.813 108.800 0.047 0.000 2.159 321 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.227 321 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.227 321 G C -0.012 174.745 174.900 -0.237 0.000 0.986 321 G CA -0.457 44.559 45.100 -0.139 0.000 0.651 321 G HN 0.343 nan 8.290 nan 0.000 0.523 322 Y N 1.253 121.558 120.300 0.007 0.000 2.723 322 Y HA 0.421 4.966 4.550 -0.009 0.000 0.374 322 Y C 1.968 177.878 175.900 0.016 0.000 1.062 322 Y CA -0.715 57.392 58.100 0.011 0.000 1.321 322 Y CB 0.252 38.717 38.460 0.008 0.000 1.405 322 Y HN 0.146 nan 8.280 nan 0.000 0.583 323 R N 0.299 120.848 120.500 0.082 0.000 2.081 323 R HA -0.202 4.130 4.340 -0.013 0.000 0.235 323 R C 1.864 178.212 176.300 0.079 0.000 1.131 323 R CA 1.723 57.861 56.100 0.063 0.000 0.960 323 R CB 0.050 30.364 30.300 0.023 0.000 0.856 323 R HN 0.563 nan 8.270 nan 0.000 0.436 324 E N 0.991 121.241 120.200 0.083 0.000 2.051 324 E HA -0.205 4.138 4.350 -0.013 0.000 0.192 324 E C 1.949 178.619 176.600 0.116 0.000 0.991 324 E CA 0.950 57.405 56.400 0.091 0.000 0.799 324 E CB -0.011 29.736 29.700 0.079 0.000 0.748 324 E HN 0.109 nan 8.360 nan 0.000 0.449 325 L N 0.717 122.023 121.223 0.138 0.000 2.056 325 L HA -0.044 4.288 4.340 -0.013 0.000 0.207 325 L C 2.200 179.145 176.870 0.125 0.000 1.078 325 L CA 2.128 57.045 54.840 0.128 0.000 0.749 325 L CB -0.792 41.338 42.059 0.118 0.000 0.901 325 L HN 0.208 nan 8.230 nan 0.000 0.433 326 A N -0.641 122.254 122.820 0.126 0.000 1.865 326 A HA -0.238 4.075 4.320 -0.013 0.000 0.217 326 A C 2.026 179.699 177.584 0.149 0.000 1.191 326 A CA 1.923 54.030 52.037 0.117 0.000 0.623 326 A CB -0.956 18.099 19.000 0.091 0.000 0.826 326 A HN 0.518 nan 8.150 nan 0.000 0.444 327 D N -0.461 120.017 120.400 0.130 0.000 2.133 327 D HA -0.164 4.468 4.640 -0.013 0.000 0.195 327 D C 2.172 178.600 176.300 0.214 0.000 0.997 327 D CA 1.193 55.289 54.000 0.161 0.000 0.840 327 D CB -0.380 40.489 40.800 0.115 0.000 0.947 327 D HN 0.402 nan 8.370 nan 0.000 0.452 328 R N 0.163 120.782 120.500 0.198 0.000 2.091 328 R HA -0.089 4.243 4.340 -0.013 0.000 0.238 328 R C 2.586 179.029 176.300 0.238 0.000 1.136 328 R CA 0.759 57.011 56.100 0.253 0.000 0.959 328 R CB -0.452 29.979 30.300 0.218 0.000 0.856 328 R HN 0.313 nan 8.270 nan 0.000 0.437 329 I N -0.229 120.455 120.570 0.190 0.000 2.286 329 I HA -0.251 3.911 4.170 -0.013 0.000 0.245 329 I C 2.293 178.497 176.117 0.145 0.000 1.104 329 I CA 1.046 62.441 61.300 0.159 0.000 1.397 329 I CB -0.279 37.800 38.000 0.133 0.000 1.072 329 I HN 0.052 nan 8.210 nan 0.000 0.417 330 F N 1.604 121.573 119.950 0.031 0.000 2.134 330 F HA -0.252 4.246 4.527 -0.048 0.000 0.299 330 F C 2.482 178.250 175.800 -0.053 0.000 1.097 330 F CA 2.001 60.001 58.000 -0.000 0.000 1.264 330 F CB -0.231 38.767 39.000 -0.002 0.000 1.001 330 F HN -0.071 nan 8.300 nan 0.000 0.479 331 T N -1.047 113.434 114.554 -0.121 0.000 2.770 331 T HA -0.145 4.198 4.350 -0.013 0.000 0.263 331 T C 1.058 175.369 174.700 -0.649 0.000 1.039 331 T CA 1.748 63.579 62.100 -0.447 0.000 1.142 331 T CB -0.413 68.170 68.868 -0.474 0.000 0.868 331 T HN 0.380 nan 8.240 nan 0.000 0.435 332 Y N 0.610 120.900 120.300 -0.018 0.000 2.445 332 Y HA 0.351 4.892 4.550 -0.015 0.000 0.247 332 Y C 0.810 176.717 175.900 0.010 0.000 1.129 332 Y CA -0.867 57.230 58.100 -0.004 0.000 1.251 332 Y CB -0.086 38.388 38.460 0.023 0.000 1.176 332 Y HN 0.065 nan 8.280 nan 0.000 0.522 333 N N 1.787 120.563 118.700 0.127 0.000 2.708 333 N HA -0.231 4.501 4.740 -0.013 0.000 0.251 333 N C -0.568 175.038 175.510 0.160 0.000 1.017 333 N CA 0.634 53.755 53.050 0.119 0.000 0.742 333 N CB -0.868 37.664 38.487 0.077 0.000 0.943 333 N HN 0.467 nan 8.380 nan 0.000 0.539 334 R N 0.531 121.130 120.500 0.165 0.000 2.491 334 R HA 0.099 4.431 4.340 -0.013 0.000 0.283 334 R C 1.824 178.190 176.300 0.110 0.000 1.072 334 R CA -0.600 55.575 56.100 0.124 0.000 1.048 334 R CB 0.612 30.963 30.300 0.085 0.000 0.983 334 R HN 0.147 nan 8.270 nan 0.000 0.450 335 L N 3.126 124.398 121.223 0.082 0.000 2.042 335 L HA -0.225 4.107 4.340 -0.013 0.000 0.210 335 L C 2.057 178.938 176.870 0.018 0.000 1.076 335 L CA 1.992 56.847 54.840 0.027 0.000 0.749 335 L CB -0.401 41.584 42.059 -0.123 0.000 0.893 335 L HN 0.736 nan 8.230 nan 0.000 0.432 336 E N -0.827 119.383 120.200 0.016 0.000 2.077 336 E HA -0.246 4.096 4.350 -0.013 0.000 0.193 336 E C 1.665 178.282 176.600 0.029 0.000 0.989 336 E CA 1.465 57.876 56.400 0.017 0.000 0.800 336 E CB -0.049 29.654 29.700 0.005 0.000 0.746 336 E HN 0.596 nan 8.360 nan 0.000 0.452 337 D N -0.162 120.264 120.400 0.044 0.000 2.144 337 D HA -0.090 4.542 4.640 -0.013 0.000 0.200 337 D C 2.065 178.393 176.300 0.046 0.000 0.978 337 D CA 0.909 54.939 54.000 0.051 0.000 0.833 337 D CB -0.238 40.610 40.800 0.080 0.000 0.961 337 D HN 0.057 nan 8.370 nan 0.000 0.470 338 S N 0.360 116.100 115.700 0.066 0.000 2.382 338 S HA -0.067 4.396 4.470 -0.013 0.000 0.228 338 S C 2.189 176.807 174.600 0.031 0.000 1.027 338 S CA 0.444 58.683 58.200 0.066 0.000 0.991 338 S CB -0.087 63.195 63.200 0.137 0.000 0.823 338 S HN 0.262 nan 8.310 nan 0.000 0.469 339 I N 1.020 121.608 120.570 0.030 0.000 2.179 339 I HA -0.176 3.986 4.170 -0.013 0.000 0.242 339 I C 2.320 178.420 176.117 -0.027 0.000 1.088 339 I CA 0.869 62.177 61.300 0.012 0.000 1.357 339 I CB -0.337 37.691 38.000 0.047 0.000 1.051 339 I HN 0.239 nan 8.210 nan 0.000 0.409 340 L N 1.222 122.432 121.223 -0.021 0.000 2.083 340 L HA -0.069 4.264 4.340 -0.013 0.000 0.209 340 L C 2.300 179.107 176.870 -0.106 0.000 1.083 340 L CA 2.163 56.974 54.840 -0.050 0.000 0.752 340 L CB -1.237 40.809 42.059 -0.021 0.000 0.899 340 L HN 0.191 nan 8.230 nan 0.000 0.433 341 G N -0.757 107.992 108.800 -0.085 0.000 2.421 341 G HA2 -0.094 3.859 3.960 -0.013 0.000 0.216 341 G HA3 -0.094 3.859 3.960 -0.013 0.000 0.216 341 G C 0.963 175.768 174.900 -0.159 0.000 1.171 341 G CA 0.511 45.539 45.100 -0.120 0.000 0.775 341 G HN 0.671 nan 8.290 nan 0.000 0.543 345 I N 1.087 121.474 120.570 -0.304 0.000 2.208 345 I HA -0.292 3.870 4.170 -0.013 0.000 0.245 345 I C 2.436 178.402 176.117 -0.251 0.000 1.097 345 I CA 1.695 62.872 61.300 -0.204 0.000 1.363 345 I CB -0.030 37.893 38.000 -0.129 0.000 1.051 345 I HN 0.276 nan 8.210 nan 0.000 0.413 346 L N 0.769 121.733 121.223 -0.432 0.000 2.093 346 L HA -0.223 4.109 4.340 -0.013 0.000 0.208 346 L C 1.964 178.597 176.870 -0.395 0.000 1.085 346 L CA 1.986 56.427 54.840 -0.665 0.000 0.755 346 L CB -0.597 40.996 42.059 -0.778 0.000 0.904 346 L HN 0.202 nan 8.230 nan 0.000 0.435 347 D N -1.157 119.063 120.400 -0.301 0.000 2.117 347 D HA -0.182 4.450 4.640 -0.013 0.000 0.198 347 D C 1.993 178.281 176.300 -0.020 0.000 0.982 347 D CA 1.098 55.082 54.000 -0.026 0.000 0.828 347 D CB 0.134 40.949 40.800 0.024 0.000 0.967 347 D HN 0.337 nan 8.370 nan 0.000 0.464 348 E N -0.543 119.619 120.200 -0.065 0.000 2.112 348 E HA -0.021 4.321 4.350 -0.013 0.000 0.190 348 E C 2.119 178.708 176.600 -0.018 0.000 0.979 348 E CA 0.562 56.957 56.400 -0.008 0.000 0.814 348 E CB 0.214 29.921 29.700 0.011 0.000 0.762 348 E HN 0.419 nan 8.360 nan 0.000 0.460 349 L N -0.171 121.022 121.223 -0.051 0.000 2.470 349 L HA 0.120 4.452 4.340 -0.013 0.000 0.219 349 L C 0.518 177.376 176.870 -0.020 0.000 1.071 349 L CA -0.075 54.760 54.840 -0.008 0.000 0.850 349 L CB 0.021 42.149 42.059 0.115 0.000 1.040 349 L HN 0.045 nan 8.230 nan 0.000 0.475 350 N N 0.707 119.327 118.700 -0.132 0.000 2.756 350 N HA -0.229 4.504 4.740 -0.013 0.000 0.248 350 N C -0.124 175.400 175.510 0.023 0.000 1.062 350 N CA 0.347 53.361 53.050 -0.061 0.000 0.696 350 N CB -1.322 37.161 38.487 -0.007 0.000 0.946 350 N HN 0.384 nan 8.380 nan 0.000 0.548 351 F N -1.188 118.791 119.950 0.047 0.000 2.213 351 F HA 0.536 5.051 4.527 -0.020 0.000 0.297 351 F C 1.867 177.772 175.800 0.176 0.000 1.094 351 F CA -0.396 57.635 58.000 0.052 0.000 1.121 351 F CB 0.184 39.166 39.000 -0.030 0.000 1.622 351 F HN 0.081 nan 8.300 nan 0.000 0.521 352 E N -0.306 120.121 120.200 0.378 0.000 2.127 352 E HA 0.216 4.558 4.350 -0.013 0.000 0.191 352 E C -0.358 176.326 176.600 0.140 0.000 0.964 352 E CA 0.272 56.850 56.400 0.296 0.000 0.832 352 E CB 0.558 30.440 29.700 0.304 0.000 0.790 352 E HN 0.572 nan 8.360 nan 0.000 0.465 353 I N 0.935 121.632 120.570 0.211 0.000 2.722 353 I HA 0.258 4.420 4.170 -0.013 0.000 0.292 353 I C -2.043 174.248 176.117 0.289 0.000 1.267 353 I CA -1.059 60.277 61.300 0.060 0.000 1.036 353 I CB 1.825 39.709 38.000 -0.193 0.000 1.281 353 I HN 0.024 nan 8.210 nan 0.000 0.423 354 L N 6.995 128.352 121.223 0.224 0.000 2.317 354 L HA 0.567 4.900 4.340 -0.013 0.000 0.281 354 L C -0.959 176.080 176.870 0.283 0.000 1.024 354 L CA 0.150 55.176 54.840 0.310 0.000 0.810 354 L CB 1.500 43.669 42.059 0.184 0.000 1.240 354 L HN 0.677 nan 8.230 nan 0.000 0.427 355 Q N 4.085 124.015 119.800 0.216 0.000 2.340 355 Q HA 0.560 4.893 4.340 -0.013 0.000 0.268 355 Q C -2.065 173.948 176.000 0.022 0.000 1.031 355 Q CA -0.646 55.223 55.803 0.110 0.000 0.804 355 Q CB 2.204 30.993 28.738 0.085 0.000 1.286 355 Q HN 0.555 nan 8.270 nan 0.000 0.448 356 V N 5.397 125.291 119.914 -0.032 0.000 2.495 356 V HA 0.430 4.543 4.120 -0.013 0.000 0.298 356 V C -0.449 175.565 176.094 -0.133 0.000 1.031 356 V CA -0.771 61.452 62.300 -0.129 0.000 0.871 356 V CB 1.601 33.393 31.823 -0.052 0.000 0.988 356 V HN 0.793 nan 8.190 nan 0.000 0.432 357 H N 1.847 120.865 119.070 -0.088 0.000 2.466 357 H HA 0.811 5.397 4.556 0.049 0.000 0.338 357 H C -0.379 174.820 175.328 -0.214 0.000 1.091 357 H CA -0.594 55.367 56.048 -0.145 0.000 1.207 357 H CB 1.968 31.670 29.762 -0.099 0.000 1.466 357 H HN 0.664 nan 8.280 nan 0.000 0.493 358 T N -0.933 113.466 114.554 -0.259 0.000 2.864 358 T HA 0.184 4.527 4.350 -0.013 0.000 0.289 358 T C 0.966 175.490 174.700 -0.293 0.000 1.082 358 T CA -0.525 61.368 62.100 -0.345 0.000 1.009 358 T CB 1.466 69.944 68.868 -0.649 0.000 1.234 358 T HN 0.443 nan 8.240 nan 0.000 0.526 359 T N 0.232 114.612 114.554 -0.289 0.000 2.635 359 T HA -0.092 4.250 4.350 -0.013 0.000 0.267 359 T C 1.010 175.431 174.700 -0.465 0.000 1.040 359 T CA 1.939 63.778 62.100 -0.435 0.000 1.156 359 T CB -0.613 67.881 68.868 -0.624 0.000 0.863 359 T HN 0.705 nan 8.240 nan 0.000 0.430 360 Y N 0.042 120.317 120.300 -0.041 0.000 2.458 360 Y HA 0.302 4.845 4.550 -0.012 0.000 0.254 360 Y C 0.318 176.314 175.900 0.160 0.000 1.120 360 Y CA -0.901 57.247 58.100 0.080 0.000 1.282 360 Y CB 0.289 38.851 38.460 0.169 0.000 1.109 360 Y HN 0.390 nan 8.280 nan 0.000 0.526 361 Y N -2.319 118.069 120.300 0.147 0.000 2.609 361 Y HA 0.712 5.268 4.550 0.010 0.000 0.336 361 Y C -1.714 174.205 175.900 0.032 0.000 1.129 361 Y CA -2.467 55.681 58.100 0.080 0.000 1.040 361 Y CB 0.753 39.238 38.460 0.041 0.000 1.310 361 Y HN -0.281 nan 8.280 nan 0.000 0.460 365 I N 3.476 124.145 120.570 0.165 0.000 2.436 365 I HA 0.684 4.847 4.170 -0.013 0.000 0.289 365 I C -0.364 175.721 176.117 -0.052 0.000 1.010 365 I CA -0.669 60.648 61.300 0.028 0.000 1.098 365 I CB 2.256 40.209 38.000 -0.078 0.000 1.266 365 I HN 0.665 nan 8.210 nan 0.000 0.434 366 T N 0.704 115.228 114.554 -0.049 0.000 2.887 366 T HA 0.473 4.815 4.350 -0.013 0.000 0.292 366 T C -0.346 174.311 174.700 -0.071 0.000 1.087 366 T CA -0.885 61.145 62.100 -0.115 0.000 1.009 366 T CB 1.603 70.444 68.868 -0.045 0.000 1.203 366 T HN 0.365 nan 8.240 nan 0.000 0.518 367 H N 1.500 120.630 119.070 0.100 0.000 2.790 367 H HA 0.189 4.739 4.556 -0.010 0.000 0.358 367 H C 1.889 177.209 175.328 -0.012 0.000 1.103 367 H CA 0.028 56.099 56.048 0.038 0.000 1.426 367 H CB 1.019 30.779 29.762 -0.002 0.000 1.424 367 H HN 0.795 nan 8.280 nan 0.000 0.599 368 R N 1.593 122.113 120.500 0.034 0.000 2.153 368 R HA -0.180 4.152 4.340 -0.013 0.000 0.252 368 R C 0.362 176.667 176.300 0.008 0.000 1.158 368 R CA 2.116 58.213 56.100 -0.004 0.000 0.975 368 R CB -0.349 29.919 30.300 -0.053 0.000 0.871 368 R HN 0.564 nan 8.270 nan 0.000 0.450 369 D N 0.410 120.824 120.400 0.023 0.000 2.319 369 D HA -0.060 4.572 4.640 -0.013 0.000 0.230 369 D C -0.104 176.201 176.300 0.008 0.000 1.094 369 D CA -0.373 53.628 54.000 0.002 0.000 0.856 369 D CB -0.646 40.146 40.800 -0.014 0.000 0.915 369 D HN 0.175 nan 8.370 nan 0.000 0.517 370 N N 1.950 120.672 118.700 0.036 0.000 2.454 370 N HA -0.021 4.711 4.740 -0.013 0.000 0.260 370 N C -1.347 174.127 175.510 -0.059 0.000 1.218 370 N CA -0.859 52.210 53.050 0.032 0.000 0.904 370 N CB 1.567 40.091 38.487 0.062 0.000 1.065 370 N HN -0.062 nan 8.380 nan 0.000 0.462 371 P HA -0.049 nan 4.420 nan 0.000 0.222 371 P C 0.365 177.380 177.300 -0.475 0.000 1.147 371 P CA 0.596 63.488 63.100 -0.347 0.000 0.790 371 P CB 0.333 31.773 31.700 -0.432 0.000 0.780 372 L N 0.876 121.957 121.223 -0.236 0.000 2.426 372 L HA 0.087 4.420 4.340 -0.013 0.000 0.271 372 L C 1.242 178.069 176.870 -0.072 0.000 1.169 372 L CA 0.187 54.959 54.840 -0.114 0.000 0.836 372 L CB 0.333 42.387 42.059 -0.008 0.000 1.112 372 L HN -0.023 nan 8.230 nan 0.000 0.465 373 S N 1.197 116.873 115.700 -0.039 0.000 2.624 373 S HA 0.182 4.644 4.470 -0.013 0.000 0.263 373 S C 0.932 175.518 174.600 -0.024 0.000 1.287 373 S CA -0.665 57.519 58.200 -0.027 0.000 0.990 373 S CB 0.533 63.719 63.200 -0.022 0.000 0.950 373 S HN 0.644 nan 8.310 nan 0.000 0.561 374 E N 0.475 120.678 120.200 0.005 0.000 2.118 374 E HA -0.211 4.131 4.350 -0.013 0.000 0.195 374 E C 1.920 178.537 176.600 0.028 0.000 0.992 374 E CA 1.275 57.696 56.400 0.035 0.000 0.804 374 E CB -0.109 29.622 29.700 0.051 0.000 0.741 374 E HN 0.794 nan 8.360 nan 0.000 0.458 375 E N 0.838 121.034 120.200 -0.007 0.000 2.047 375 E HA -0.198 4.144 4.350 -0.013 0.000 0.191 375 E C 1.858 178.409 176.600 -0.081 0.000 0.987 375 E CA 0.905 57.294 56.400 -0.019 0.000 0.799 375 E CB 0.131 29.814 29.700 -0.028 0.000 0.752 375 E HN 0.271 nan 8.360 nan 0.000 0.449 376 E N 0.456 120.525 120.200 -0.218 0.000 2.077 376 E HA -0.191 4.151 4.350 -0.013 0.000 0.193 376 E C 2.310 178.783 176.600 -0.212 0.000 0.989 376 E CA 0.874 56.940 56.400 -0.557 0.000 0.800 376 E CB -0.055 29.161 29.700 -0.807 0.000 0.746 376 E HN 0.262 nan 8.360 nan 0.000 0.452 377 L N 0.623 121.846 121.223 0.000 0.000 1.989 377 L HA -0.230 4.103 4.340 -0.013 0.000 0.211 377 L C 2.616 179.686 176.870 0.334 0.000 1.071 377 L CA 1.218 56.189 54.840 0.219 0.000 0.749 377 L CB -0.513 41.645 42.059 0.166 0.000 0.890 377 L HN 0.159 nan 8.230 nan 0.000 0.431 378 A N -0.071 122.868 122.820 0.198 0.000 1.908 378 A HA -0.243 4.069 4.320 -0.013 0.000 0.218 378 A C 2.311 180.029 177.584 0.223 0.000 1.181 378 A CA 1.849 53.993 52.037 0.178 0.000 0.627 378 A CB -0.423 18.638 19.000 0.102 0.000 0.818 378 A HN 0.340 nan 8.150 nan 0.000 0.445 379 K N -0.434 120.099 120.400 0.222 0.000 2.147 379 K HA -0.116 4.196 4.320 -0.013 0.000 0.205 379 K C 2.422 179.303 176.600 0.467 0.000 1.049 379 K CA 1.334 57.820 56.287 0.331 0.000 0.936 379 K CB -0.196 32.507 32.500 0.338 0.000 0.722 379 K HN 0.492 nan 8.250 nan 0.000 0.446 380 S N 1.139 117.163 115.700 0.540 0.000 2.368 380 S HA -0.055 4.408 4.470 -0.013 0.000 0.224 380 S C 1.929 176.781 174.600 0.419 0.000 1.029 380 S CA 0.781 59.314 58.200 0.555 0.000 0.988 380 S CB -0.125 63.508 63.200 0.722 0.000 0.838 380 S HN 0.195 nan 8.310 nan 0.000 0.462 381 L N 0.922 122.338 121.223 0.321 0.000 2.093 381 L HA -0.044 4.288 4.340 -0.013 0.000 0.208 381 L C 2.714 179.715 176.870 0.217 0.000 1.085 381 L CA 1.372 56.296 54.840 0.139 0.000 0.755 381 L CB -0.568 41.507 42.059 0.027 0.000 0.904 381 L HN 0.398 nan 8.230 nan 0.000 0.435 382 E N -0.198 120.176 120.200 0.291 0.000 2.051 382 E HA -0.262 4.080 4.350 -0.013 0.000 0.192 382 E C 2.057 178.852 176.600 0.325 0.000 0.991 382 E CA 1.421 58.019 56.400 0.330 0.000 0.799 382 E CB -0.172 29.753 29.700 0.375 0.000 0.748 382 E HN 0.346 nan 8.360 nan 0.000 0.449 383 F N 1.113 121.212 119.950 0.248 0.000 2.126 383 F HA -0.165 4.352 4.527 -0.016 0.000 0.299 383 F C 2.176 178.104 175.800 0.212 0.000 1.096 383 F CA 1.759 59.925 58.000 0.276 0.000 1.255 383 F CB -0.444 38.671 39.000 0.193 0.000 0.997 383 F HN -0.007 nan 8.300 nan 0.000 0.479 384 G N -1.598 107.422 108.800 0.367 0.000 2.446 384 G HA2 -0.324 3.629 3.960 -0.013 0.000 0.217 384 G HA3 -0.324 3.629 3.960 -0.013 0.000 0.217 384 G C 1.649 176.571 174.900 0.036 0.000 1.168 384 G CA 1.328 46.540 45.100 0.186 0.000 0.771 384 G HN 0.392 nan 8.290 nan 0.000 0.551 385 T N -0.072 114.501 114.554 0.033 0.000 2.951 385 T HA -0.048 4.295 4.350 -0.013 0.000 0.268 385 T C 2.523 177.140 174.700 -0.138 0.000 1.073 385 T CA 2.083 64.161 62.100 -0.038 0.000 1.134 385 T CB -0.390 68.491 68.868 0.022 0.000 0.884 385 T HN 0.268 nan 8.240 nan 0.000 0.479 386 T N 2.077 116.524 114.554 -0.178 0.000 2.812 386 T HA 0.041 4.383 4.350 -0.013 0.000 0.264 386 T C 1.745 176.169 174.700 -0.459 0.000 1.042 386 T CA 1.020 62.888 62.100 -0.387 0.000 1.140 386 T CB -0.384 68.185 68.868 -0.498 0.000 0.870 386 T HN 0.211 nan 8.240 nan 0.000 0.445 387 L N 1.604 122.627 121.223 -0.333 0.000 2.046 387 L HA 0.087 4.419 4.340 -0.013 0.000 0.208 387 L C 2.586 179.358 176.870 -0.164 0.000 1.077 387 L CA 1.834 56.542 54.840 -0.220 0.000 0.747 387 L CB -1.009 40.998 42.059 -0.087 0.000 0.896 387 L HN 0.223 nan 8.230 nan 0.000 0.432 388 A N -0.596 122.140 122.820 -0.140 0.000 1.902 388 A HA -0.074 4.238 4.320 -0.013 0.000 0.217 388 A C 2.448 179.943 177.584 -0.148 0.000 1.181 388 A CA 1.652 53.612 52.037 -0.129 0.000 0.623 388 A CB -1.138 17.788 19.000 -0.124 0.000 0.818 388 A HN 0.559 nan 8.150 nan 0.000 0.443 389 A N -0.141 122.569 122.820 -0.183 0.000 1.940 389 A HA 0.135 4.447 4.320 -0.013 0.000 0.219 389 A C 2.460 179.932 177.584 -0.186 0.000 1.176 389 A CA 2.108 54.031 52.037 -0.190 0.000 0.631 389 A CB -0.882 17.976 19.000 -0.237 0.000 0.814 389 A HN 1.001 nan 8.150 nan 0.000 0.446 390 A N -0.402 122.288 122.820 -0.216 0.000 1.873 390 A HA -0.104 4.209 4.320 -0.013 0.000 0.215 390 A C 2.225 179.733 177.584 -0.126 0.000 1.186 390 A CA 1.645 53.570 52.037 -0.186 0.000 0.616 390 A CB -0.463 18.403 19.000 -0.223 0.000 0.823 390 A HN 0.526 nan 8.150 nan 0.000 0.442 391 R N -0.337 120.096 120.500 -0.112 0.000 2.096 391 R HA -0.092 4.240 4.340 -0.013 0.000 0.235 391 R C 2.177 178.424 176.300 -0.088 0.000 1.127 391 R CA 1.456 57.503 56.100 -0.087 0.000 0.968 391 R CB -0.373 29.880 30.300 -0.078 0.000 0.861 391 R HN 0.440 nan 8.270 nan 0.000 0.440 392 A N -0.533 122.227 122.820 -0.100 0.000 2.015 392 A HA -0.070 4.242 4.320 -0.013 0.000 0.219 392 A C 2.062 179.594 177.584 -0.086 0.000 1.163 392 A CA 1.646 53.627 52.037 -0.093 0.000 0.646 392 A CB -0.213 18.727 19.000 -0.101 0.000 0.806 392 A HN 0.389 nan 8.150 nan 0.000 0.448 393 S N -0.551 115.094 115.700 -0.093 0.000 2.377 393 S HA 0.080 4.543 4.470 -0.013 0.000 0.223 393 S C 1.654 176.212 174.600 -0.070 0.000 1.030 393 S CA 1.148 59.298 58.200 -0.083 0.000 0.970 393 S CB -0.209 62.934 63.200 -0.094 0.000 0.830 393 S HN 0.493 nan 8.310 nan 0.000 0.473 394 L N 0.150 121.332 121.223 -0.070 0.000 2.463 394 L HA 0.293 4.625 4.340 -0.013 0.000 0.219 394 L C 1.781 178.618 176.870 -0.054 0.000 1.088 394 L CA 0.512 55.317 54.840 -0.058 0.000 0.849 394 L CB -0.266 41.760 42.059 -0.055 0.000 1.012 394 L HN 0.495 nan 8.230 nan 0.000 0.468 395 G N 0.336 109.100 108.800 -0.060 0.000 2.162 395 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.260 395 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.260 395 G C -0.137 174.729 174.900 -0.057 0.000 0.976 395 G CA 0.583 45.647 45.100 -0.060 0.000 0.655 395 G HN 0.433 nan 8.290 nan 0.000 0.533 396 D N -1.371 118.998 120.400 -0.052 0.000 2.742 396 D HA 0.459 5.092 4.640 -0.013 0.000 0.262 396 D C -1.232 175.045 176.300 -0.037 0.000 1.240 396 D CA -0.703 53.270 54.000 -0.045 0.000 0.752 396 D CB 0.558 41.335 40.800 -0.040 0.000 1.290 396 D HN 0.093 nan 8.370 nan 0.000 0.420 397 I N 3.033 123.588 120.570 -0.025 0.000 2.390 397 I HA 0.325 4.488 4.170 -0.013 0.000 0.283 397 I C 1.072 177.187 176.117 -0.003 0.000 1.016 397 I CA -0.378 60.916 61.300 -0.011 0.000 1.151 397 I CB 1.238 39.240 38.000 0.003 0.000 1.293 397 I HN 0.434 nan 8.210 nan 0.000 0.458 398 R N 3.343 123.842 120.500 -0.003 0.000 2.140 398 R HA 0.348 4.681 4.340 -0.013 0.000 0.213 398 R C 0.962 177.268 176.300 0.010 0.000 1.059 398 R CA 0.253 56.354 56.100 0.001 0.000 1.000 398 R CB 0.237 30.534 30.300 -0.004 0.000 0.910 398 R HN 0.715 nan 8.270 nan 0.000 0.455 399 G N -0.954 107.856 108.800 0.015 0.000 2.646 399 G HA2 0.284 4.236 3.960 -0.013 0.000 0.291 399 G HA3 0.284 4.236 3.960 -0.013 0.000 0.291 399 G C -2.481 172.439 174.900 0.034 0.000 1.445 399 G CA -1.198 43.915 45.100 0.022 0.000 0.814 399 G HN -0.284 nan 8.290 nan 0.000 0.495 400 P HA -0.059 nan 4.420 nan 0.000 0.218 400 P C 0.825 178.168 177.300 0.072 0.000 1.148 400 P CA 1.061 64.192 63.100 0.052 0.000 0.822 400 P CB 0.277 31.998 31.700 0.035 0.000 0.784 401 D N -0.174 120.259 120.400 0.054 0.000 2.309 401 D HA -0.123 4.509 4.640 -0.013 0.000 0.212 401 D C 1.189 177.523 176.300 0.056 0.000 0.968 401 D CA 0.803 54.838 54.000 0.059 0.000 0.882 401 D CB -0.460 40.361 40.800 0.035 0.000 0.918 401 D HN 0.179 nan 8.370 nan 0.000 0.503 402 D N -0.048 120.379 120.400 0.045 0.000 2.263 402 D HA -0.172 4.460 4.640 -0.013 0.000 0.208 402 D C 1.689 177.992 176.300 0.005 0.000 0.971 402 D CA 0.354 54.362 54.000 0.013 0.000 0.867 402 D CB -0.388 40.412 40.800 0.001 0.000 0.929 402 D HN 0.388 nan 8.370 nan 0.000 0.492 403 Y N 1.664 121.915 120.300 -0.081 0.000 2.256 403 Y HA -0.224 4.317 4.550 -0.014 0.000 0.288 403 Y C 1.825 177.648 175.900 -0.127 0.000 1.155 403 Y CA 1.530 59.546 58.100 -0.140 0.000 1.203 403 Y CB 0.138 38.507 38.460 -0.153 0.000 0.980 403 Y HN -0.131 nan 8.280 nan 0.000 0.530 404 K N -0.842 119.546 120.400 -0.020 0.000 2.288 404 K HA -0.069 4.244 4.320 -0.013 0.000 0.201 404 K C 1.862 178.373 176.600 -0.147 0.000 1.048 404 K CA 0.969 57.222 56.287 -0.058 0.000 0.956 404 K CB -0.055 32.462 32.500 0.029 0.000 0.746 404 K HN 0.186 nan 8.250 nan 0.000 0.461 405 V N 0.769 120.595 119.914 -0.146 0.000 2.407 405 V HA -0.203 3.909 4.120 -0.013 0.000 0.248 405 V C 2.265 178.230 176.094 -0.215 0.000 1.055 405 V CA 2.242 64.453 62.300 -0.147 0.000 1.049 405 V CB -0.762 30.993 31.823 -0.112 0.000 0.662 405 V HN 0.493 nan 8.190 nan 0.000 0.455 406 G N -0.563 108.037 108.800 -0.333 0.000 2.421 406 G HA2 -0.146 3.806 3.960 -0.013 0.000 0.217 406 G HA3 -0.146 3.806 3.960 -0.013 0.000 0.217 406 G C 1.518 176.178 174.900 -0.399 0.000 1.143 406 G CA 0.371 45.235 45.100 -0.394 0.000 0.784 406 G HN 0.483 nan 8.290 nan 0.000 0.541 407 L N -0.513 120.468 121.223 -0.403 0.000 2.353 407 L HA 0.011 4.344 4.340 -0.013 0.000 0.220 407 L C 2.296 179.054 176.870 -0.187 0.000 1.133 407 L CA 0.676 55.351 54.840 -0.275 0.000 0.798 407 L CB -0.024 41.934 42.059 -0.168 0.000 0.922 407 L HN 0.045 nan 8.230 nan 0.000 0.445 408 K N -0.742 119.553 120.400 -0.175 0.000 2.404 408 K HA 0.147 4.460 4.320 -0.013 0.000 0.194 408 K C -0.089 176.429 176.600 -0.137 0.000 1.023 408 K CA 0.129 56.343 56.287 -0.122 0.000 1.094 408 K CB 0.205 32.648 32.500 -0.096 0.000 0.841 408 K HN -0.055 nan 8.250 nan 0.000 0.523 409 V N 4.223 124.019 119.914 -0.196 0.000 2.432 409 V HA 0.231 4.343 4.120 -0.013 0.000 0.275 409 V C -2.147 173.798 176.094 -0.248 0.000 1.043 409 V CA -2.023 60.160 62.300 -0.196 0.000 0.925 409 V CB 1.085 32.781 31.823 -0.211 0.000 0.985 409 V HN 0.087 nan 8.190 nan 0.000 0.466 410 P HA 0.222 nan 4.420 nan 0.000 0.274 410 P C -0.475 176.718 177.300 -0.178 0.000 1.231 410 P CA -0.454 62.574 63.100 -0.120 0.000 0.790 410 P CB 0.563 32.258 31.700 -0.009 0.000 0.951 411 F N 1.393 121.353 119.950 0.017 0.000 2.602 411 F HA -0.013 4.504 4.527 -0.017 0.000 0.367 411 F C 1.807 177.639 175.800 0.053 0.000 1.126 411 F CA 0.625 58.648 58.000 0.037 0.000 1.321 411 F CB -0.398 38.630 39.000 0.046 0.000 1.094 411 F HN 0.390 nan 8.300 nan 0.000 0.594 412 N N 0.911 119.772 118.700 0.268 0.000 2.354 412 N HA 0.022 4.754 4.740 -0.013 0.000 0.246 412 N C 0.608 176.230 175.510 0.186 0.000 1.285 412 N CA -0.112 53.061 53.050 0.206 0.000 0.925 412 N CB 0.120 38.769 38.487 0.270 0.000 1.174 412 N HN 0.753 nan 8.380 nan 0.000 0.478 413 E N -0.535 119.753 120.200 0.147 0.000 2.427 413 E HA -0.091 4.251 4.350 -0.013 0.000 0.196 413 E C 0.711 177.352 176.600 0.069 0.000 1.028 413 E CA 0.329 56.785 56.400 0.092 0.000 0.864 413 E CB 0.025 29.762 29.700 0.061 0.000 0.813 413 E HN 0.521 nan 8.360 nan 0.000 0.514 414 R N 0.525 121.070 120.500 0.076 0.000 2.310 414 R HA 0.159 4.491 4.340 -0.013 0.000 0.202 414 R C 1.753 178.138 176.300 0.143 0.000 0.933 414 R CA 0.344 56.479 56.100 0.058 0.000 1.054 414 R CB 0.196 30.439 30.300 -0.096 0.000 0.985 414 R HN 0.115 nan 8.270 nan 0.000 0.489 415 S N 1.407 117.193 115.700 0.144 0.000 2.374 415 S HA -0.155 4.308 4.470 -0.013 0.000 0.227 415 S C 1.584 176.236 174.600 0.088 0.000 1.037 415 S CA 1.342 59.618 58.200 0.126 0.000 1.024 415 S CB 0.001 63.272 63.200 0.118 0.000 0.861 415 S HN 0.321 nan 8.310 nan 0.000 0.456 416 E N -0.006 120.250 120.200 0.093 0.000 2.107 416 E HA -0.046 4.296 4.350 -0.013 0.000 0.191 416 E C 1.713 178.375 176.600 0.103 0.000 0.982 416 E CA 0.685 57.133 56.400 0.079 0.000 0.809 416 E CB -0.439 29.305 29.700 0.073 0.000 0.756 416 E HN 0.657 nan 8.360 nan 0.000 0.459 417 Y N 1.578 121.877 120.300 -0.002 0.000 2.181 417 Y HA -0.214 4.326 4.550 -0.017 0.000 0.288 417 Y C 2.235 178.134 175.900 -0.001 0.000 1.146 417 Y CA 0.946 59.039 58.100 -0.011 0.000 1.164 417 Y CB -0.329 38.109 38.460 -0.036 0.000 0.982 417 Y HN -0.200 nan 8.280 nan 0.000 0.515 418 V N 0.638 120.548 119.914 -0.008 0.000 2.233 418 V HA -0.391 3.721 4.120 -0.013 0.000 0.247 418 V C 2.312 178.361 176.094 -0.076 0.000 1.050 418 V CA 2.515 64.769 62.300 -0.076 0.000 1.010 418 V CB -0.672 31.171 31.823 0.032 0.000 0.637 418 V HN 0.336 nan 8.190 nan 0.000 0.444 419 K N -0.491 119.903 120.400 -0.010 0.000 2.044 419 K HA -0.230 4.083 4.320 -0.013 0.000 0.210 419 K C 2.153 178.756 176.600 0.006 0.000 1.049 419 K CA 1.793 58.105 56.287 0.042 0.000 0.927 419 K CB -0.415 32.102 32.500 0.028 0.000 0.713 419 K HN 0.312 nan 8.250 nan 0.000 0.443 420 L N 0.809 121.997 121.223 -0.059 0.000 1.994 420 L HA -0.193 4.139 4.340 -0.013 0.000 0.208 420 L C 2.483 179.263 176.870 -0.150 0.000 1.071 420 L CA 1.240 56.024 54.840 -0.094 0.000 0.745 420 L CB -0.094 41.913 42.059 -0.086 0.000 0.892 420 L HN 0.128 nan 8.230 nan 0.000 0.431 421 R N -0.783 119.552 120.500 -0.275 0.000 2.120 421 R HA -0.209 4.123 4.340 -0.013 0.000 0.234 421 R C 2.148 178.394 176.300 -0.090 0.000 1.123 421 R CA 1.613 57.558 56.100 -0.258 0.000 0.975 421 R CB -1.233 28.822 30.300 -0.409 0.000 0.866 421 R HN 0.422 nan 8.270 nan 0.000 0.446 422 F N 2.277 122.093 119.950 -0.222 0.000 2.134 422 F HA -0.177 4.346 4.527 -0.007 0.000 0.299 422 F C 2.130 177.857 175.800 -0.122 0.000 1.097 422 F CA 1.158 59.053 58.000 -0.175 0.000 1.264 422 F CB 0.206 39.107 39.000 -0.166 0.000 1.001 422 F HN -0.064 nan 8.300 nan 0.000 0.479 423 E N 0.818 120.885 120.200 -0.222 0.000 2.085 423 E HA -0.238 4.104 4.350 -0.013 0.000 0.194 423 E C 1.988 178.455 176.600 -0.221 0.000 0.994 423 E CA 1.630 57.860 56.400 -0.284 0.000 0.801 423 E CB -0.507 29.096 29.700 -0.161 0.000 0.743 423 E HN 0.634 nan 8.360 nan 0.000 0.453 424 E N 0.567 120.676 120.200 -0.153 0.000 2.077 424 E HA -0.143 4.199 4.350 -0.013 0.000 0.193 424 E C 2.003 178.533 176.600 -0.116 0.000 0.989 424 E CA 1.065 57.395 56.400 -0.117 0.000 0.800 424 E CB -0.093 29.549 29.700 -0.095 0.000 0.746 424 E HN 0.210 nan 8.360 nan 0.000 0.452 425 A N 1.286 124.035 122.820 -0.118 0.000 1.930 425 A HA -0.177 4.135 4.320 -0.013 0.000 0.217 425 A C 1.938 179.455 177.584 -0.111 0.000 1.175 425 A CA 1.290 53.282 52.037 -0.075 0.000 0.627 425 A CB -0.195 18.809 19.000 0.007 0.000 0.815 425 A HN 0.013 nan 8.150 nan 0.000 0.443 426 K N -0.455 119.806 120.400 -0.232 0.000 2.097 426 K HA -0.081 4.231 4.320 -0.013 0.000 0.206 426 K C 2.370 178.882 176.600 -0.147 0.000 1.049 426 K CA 1.305 57.447 56.287 -0.240 0.000 0.933 426 K CB -0.193 32.060 32.500 -0.412 0.000 0.717 426 K HN 0.393 nan 8.250 nan 0.000 0.442 427 S N 0.166 115.782 115.700 -0.139 0.000 2.382 427 S HA -0.093 4.370 4.470 -0.013 0.000 0.228 427 S C 1.773 176.334 174.600 -0.066 0.000 1.027 427 S CA 1.308 59.452 58.200 -0.094 0.000 0.991 427 S CB 0.042 63.189 63.200 -0.089 0.000 0.823 427 S HN 0.215 nan 8.310 nan 0.000 0.469 428 R N -0.469 119.994 120.500 -0.061 0.000 2.189 428 R HA 0.342 4.674 4.340 -0.013 0.000 0.203 428 R C 0.097 176.381 176.300 -0.027 0.000 1.012 428 R CA 0.326 56.403 56.100 -0.039 0.000 1.015 428 R CB 0.170 30.449 30.300 -0.035 0.000 0.938 428 R HN 0.297 nan 8.270 nan 0.000 0.472 429 L N 0.713 121.919 121.223 -0.028 0.000 2.334 429 L HA 0.432 4.764 4.340 -0.013 0.000 0.272 429 L C 0.495 177.363 176.870 -0.003 0.000 1.020 429 L CA -1.048 53.787 54.840 -0.008 0.000 0.812 429 L CB 1.618 43.678 42.059 0.002 0.000 1.264 429 L HN 0.009 nan 8.230 nan 0.000 0.439 433 E N -0.365 119.669 120.200 -0.277 0.000 2.358 433 E HA 0.129 4.472 4.350 -0.013 0.000 0.195 433 E C -0.601 175.553 176.600 -0.742 0.000 1.010 433 E CA 0.871 56.927 56.400 -0.573 0.000 0.856 433 E CB 0.185 29.347 29.700 -0.896 0.000 0.795 433 E HN 0.293 nan 8.360 nan 0.000 0.504 434 Y N 0.083 120.377 120.300 -0.009 0.000 2.376 434 Y HA 0.362 4.910 4.550 -0.004 0.000 0.340 434 Y C -0.117 175.774 175.900 -0.015 0.000 0.965 434 Y CA -1.305 56.772 58.100 -0.038 0.000 1.078 434 Y CB 1.499 39.921 38.460 -0.064 0.000 1.193 434 Y HN -0.364 nan 8.280 nan 0.000 0.452 435 K N 2.795 123.269 120.400 0.123 0.000 2.234 435 K HA 0.556 4.868 4.320 -0.013 0.000 0.282 435 K C -1.092 175.585 176.600 0.129 0.000 1.039 435 K CA -0.630 55.718 56.287 0.101 0.000 0.928 435 K CB 1.348 33.889 32.500 0.068 0.000 1.039 435 K HN 0.304 nan 8.250 nan 0.000 0.470 436 V N 3.375 123.390 119.914 0.168 0.000 2.448 436 V HA 0.336 4.448 4.120 -0.013 0.000 0.295 436 V C -0.539 175.702 176.094 0.246 0.000 1.025 436 V CA -0.949 61.470 62.300 0.198 0.000 0.859 436 V CB 1.805 33.774 31.823 0.243 0.000 0.988 436 V HN 0.465 nan 8.190 nan 0.000 0.431 437 V N 5.346 125.331 119.914 0.119 0.000 2.531 437 V HA 0.577 4.689 4.120 -0.013 0.000 0.301 437 V C -0.502 175.477 176.094 -0.191 0.000 1.034 437 V CA -0.529 61.797 62.300 0.043 0.000 0.865 437 V CB 2.129 34.043 31.823 0.152 0.000 0.995 437 V HN 0.613 nan 8.190 nan 0.000 0.424 438 V N 6.399 125.995 119.914 -0.529 0.000 2.540 438 V HA 0.637 4.749 4.120 -0.013 0.000 0.302 438 V C -0.344 175.591 176.094 -0.265 0.000 1.035 438 V CA -0.517 61.459 62.300 -0.540 0.000 0.873 438 V CB 1.870 32.986 31.823 -1.179 0.000 0.992 438 V HN 0.841 nan 8.190 nan 0.000 0.428 439 I N 2.957 123.483 120.570 -0.074 0.000 2.892 439 I HA 0.822 4.985 4.170 -0.013 0.000 0.306 439 I C -2.769 173.405 176.117 0.095 0.000 1.078 439 I CA -2.697 58.597 61.300 -0.010 0.000 1.032 439 I CB 2.782 40.800 38.000 0.030 0.000 1.229 439 I HN 0.372 nan 8.210 nan 0.000 0.435 440 P HA 0.199 nan 4.420 nan 0.000 0.276 440 P C -0.487 177.031 177.300 0.363 0.000 1.244 440 P CA -0.069 63.176 63.100 0.241 0.000 0.801 440 P CB 0.875 32.699 31.700 0.206 0.000 1.006 441 T N -0.759 113.975 114.554 0.299 0.000 2.899 441 T HA 0.367 4.709 4.350 -0.013 0.000 0.284 441 T C 0.431 175.216 174.700 0.142 0.000 1.004 441 T CA -0.923 61.295 62.100 0.197 0.000 1.043 441 T CB 0.467 69.369 68.868 0.058 0.000 1.013 441 T HN 0.225 nan 8.240 nan 0.000 0.518 442 R N 1.548 122.001 120.500 -0.079 0.000 2.325 442 R HA 0.306 4.638 4.340 -0.013 0.000 0.323 442 R C -0.379 175.839 176.300 -0.137 0.000 1.177 442 R CA -0.327 55.625 56.100 -0.246 0.000 1.018 442 R CB -0.060 29.983 30.300 -0.429 0.000 1.070 442 R HN 0.522 nan 8.270 nan 0.000 0.495 443 L N 4.354 125.533 121.223 -0.074 0.000 2.290 443 L HA 0.292 4.625 4.340 -0.013 0.000 0.284 443 L C -0.250 176.575 176.870 -0.075 0.000 1.078 443 L CA -0.759 54.041 54.840 -0.067 0.000 0.815 443 L CB 1.446 43.494 42.059 -0.018 0.000 1.162 443 L HN 0.328 nan 8.230 nan 0.000 0.435 444 V N 2.486 122.346 119.914 -0.089 0.000 2.357 444 V HA 0.239 4.351 4.120 -0.013 0.000 0.284 444 V C 0.347 176.399 176.094 -0.069 0.000 1.018 444 V CA -0.840 61.413 62.300 -0.080 0.000 0.841 444 V CB 1.152 32.919 31.823 -0.094 0.000 0.991 444 V HN 0.774 nan 8.190 nan 0.000 0.437 445 Q N 2.857 122.628 119.800 -0.050 0.000 2.083 445 Q HA 0.054 4.387 4.340 -0.013 0.000 0.198 445 Q C 0.601 176.576 176.000 -0.043 0.000 0.969 445 Q CA 1.186 56.966 55.803 -0.038 0.000 0.838 445 Q CB -0.412 28.317 28.738 -0.017 0.000 0.900 445 Q HN 0.746 nan 8.270 nan 0.000 0.436 446 N N 1.122 119.795 118.700 -0.044 0.000 2.621 446 N HA 0.281 5.013 4.740 -0.013 0.000 0.271 446 N C -2.743 172.737 175.510 -0.051 0.000 1.181 446 N CA -1.225 51.797 53.050 -0.047 0.000 0.805 446 N CB 1.463 39.927 38.487 -0.038 0.000 1.351 446 N HN 0.009 nan 8.380 nan 0.000 0.539 447 P HA 0.111 nan 4.420 nan 0.000 0.275 447 P C 1.092 178.356 177.300 -0.059 0.000 1.266 447 P CA -0.490 62.572 63.100 -0.063 0.000 0.793 447 P CB 0.919 32.575 31.700 -0.073 0.000 1.074 448 V N -2.488 117.391 119.914 -0.059 0.000 2.759 448 V HA 0.015 4.127 4.120 -0.013 0.000 0.256 448 V C 0.869 176.927 176.094 -0.060 0.000 1.080 448 V CA 1.031 63.297 62.300 -0.056 0.000 1.101 448 V CB -0.992 30.799 31.823 -0.053 0.000 0.698 448 V HN 0.337 nan 8.190 nan 0.000 0.477 449 L N -0.947 120.237 121.223 -0.065 0.000 2.436 449 L HA 0.685 5.017 4.340 -0.013 0.000 0.268 449 L C 0.356 177.183 176.870 -0.071 0.000 0.974 449 L CA 0.419 55.218 54.840 -0.069 0.000 0.826 449 L CB 1.964 43.981 42.059 -0.070 0.000 1.291 449 L HN 0.063 nan 8.230 nan 0.000 0.406 450 T N 1.871 116.384 114.554 -0.070 0.000 3.028 450 T HA 0.210 4.552 4.350 -0.013 0.000 0.250 450 T C 0.137 174.796 174.700 -0.068 0.000 0.979 450 T CA 0.226 62.284 62.100 -0.069 0.000 1.004 450 T CB 0.331 69.161 68.868 -0.064 0.000 1.120 450 T HN 0.253 nan 8.240 nan 0.000 0.482 451 V N 2.346 122.219 119.914 -0.067 0.000 2.599 451 V HA 0.378 4.490 4.120 -0.013 0.000 0.300 451 V C 1.531 177.584 176.094 -0.069 0.000 1.034 451 V CA 1.160 63.421 62.300 -0.066 0.000 1.115 451 V CB 0.075 31.856 31.823 -0.070 0.000 0.934 451 V HN 0.806 nan 8.190 nan 0.000 0.485 452 G N 3.691 112.454 108.800 -0.063 0.000 2.147 452 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.244 452 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.244 452 G C 0.523 175.375 174.900 -0.079 0.000 1.005 452 G CA 0.461 45.523 45.100 -0.064 0.000 0.713 452 G HN 0.644 nan 8.290 nan 0.000 0.515 453 L N -0.012 121.158 121.223 -0.088 0.000 2.109 453 L HA 0.091 4.423 4.340 -0.013 0.000 0.207 453 L C 3.132 179.897 176.870 -0.176 0.000 1.086 453 L CA 1.523 56.294 54.840 -0.114 0.000 0.760 453 L CB -0.720 41.273 42.059 -0.109 0.000 0.910 453 L HN 0.369 nan 8.230 nan 0.000 0.437 454 G N 0.213 108.891 108.800 -0.202 0.000 2.513 454 G HA2 -0.316 3.636 3.960 -0.013 0.000 0.219 454 G HA3 -0.316 3.636 3.960 -0.013 0.000 0.219 454 G C 1.126 175.825 174.900 -0.334 0.000 1.160 454 G CA 1.187 46.021 45.100 -0.443 0.000 0.767 454 G HN 0.331 nan 8.290 nan 0.000 0.571 455 D N 0.075 120.398 120.400 -0.127 0.000 2.158 455 D HA -0.092 4.540 4.640 -0.013 0.000 0.197 455 D C 2.618 178.874 176.300 -0.074 0.000 0.995 455 D CA 1.623 55.586 54.000 -0.062 0.000 0.846 455 D CB -0.548 40.234 40.800 -0.030 0.000 0.941 455 D HN 0.291 nan 8.370 nan 0.000 0.456 456 T N 0.977 115.475 114.554 -0.093 0.000 2.857 456 T HA 0.016 4.358 4.350 -0.013 0.000 0.266 456 T C 2.275 176.939 174.700 -0.060 0.000 1.048 456 T CA 0.234 62.297 62.100 -0.062 0.000 1.139 456 T CB -0.027 68.799 68.868 -0.069 0.000 0.874 456 T HN 0.142 nan 8.240 nan 0.000 0.455 457 I N 1.248 121.738 120.570 -0.134 0.000 2.208 457 I HA -0.184 3.979 4.170 -0.013 0.000 0.245 457 I C 2.625 178.706 176.117 -0.060 0.000 1.097 457 I CA 1.040 62.268 61.300 -0.121 0.000 1.363 457 I CB -0.324 37.520 38.000 -0.258 0.000 1.051 457 I HN 0.183 nan 8.210 nan 0.000 0.413 458 S N 0.639 116.277 115.700 -0.103 0.000 2.383 458 S HA -0.094 4.368 4.470 -0.013 0.000 0.227 458 S C 2.255 176.812 174.600 -0.072 0.000 1.026 458 S CA 1.118 59.285 58.200 -0.056 0.000 0.981 458 S CB -0.316 62.888 63.200 0.007 0.000 0.818 458 S HN 0.529 nan 8.310 nan 0.000 0.472 459 A N 1.750 124.556 122.820 -0.024 0.000 1.883 459 A HA 0.024 4.336 4.320 -0.013 0.000 0.217 459 A C 2.351 180.008 177.584 0.122 0.000 1.186 459 A CA 1.824 53.885 52.037 0.040 0.000 0.624 459 A CB -1.510 17.518 19.000 0.047 0.000 0.822 459 A HN 0.514 nan 8.150 nan 0.000 0.444 460 G N -0.720 108.188 108.800 0.180 0.000 2.418 460 G HA2 0.014 3.966 3.960 -0.013 0.000 0.217 460 G HA3 0.014 3.966 3.960 -0.013 0.000 0.217 460 G C 1.738 176.822 174.900 0.306 0.000 1.158 460 G CA 1.509 46.836 45.100 0.378 0.000 0.771 460 G HN 0.821 nan 8.290 nan 0.000 0.545 461 A N 0.191 123.159 122.820 0.246 0.000 1.898 461 A HA 0.128 4.440 4.320 -0.013 0.000 0.216 461 A C 2.164 179.946 177.584 0.329 0.000 1.181 461 A CA 1.532 53.732 52.037 0.272 0.000 0.620 461 A CB -0.485 18.616 19.000 0.167 0.000 0.819 461 A HN 0.395 nan 8.150 nan 0.000 0.442 462 F N 0.018 120.003 119.950 0.059 0.000 2.259 462 F HA 0.004 4.525 4.527 -0.009 0.000 0.298 462 F C 1.722 177.566 175.800 0.072 0.000 1.088 462 F CA 1.099 59.142 58.000 0.071 0.000 1.358 462 F CB -0.296 38.596 39.000 -0.179 0.000 1.040 462 F HN 0.183 nan 8.300 nan 0.000 0.505 463 L N 0.398 121.575 121.223 -0.077 0.000 2.046 463 L HA -0.145 4.188 4.340 -0.013 0.000 0.208 463 L C 2.480 179.116 176.870 -0.390 0.000 1.077 463 L CA 2.572 57.240 54.840 -0.286 0.000 0.747 463 L CB -1.154 40.774 42.059 -0.218 0.000 0.896 463 L HN 0.348 nan 8.230 nan 0.000 0.432 464 T N -3.957 110.389 114.554 -0.347 0.000 2.942 464 T HA -0.198 4.144 4.350 -0.013 0.000 0.265 464 T C 1.887 176.444 174.700 -0.238 0.000 1.062 464 T CA 1.063 62.879 62.100 -0.473 0.000 1.139 464 T CB -1.012 67.582 68.868 -0.456 0.000 0.883 464 T HN 0.459 nan 8.240 nan 0.000 0.468 465 Y N 2.308 122.582 120.300 -0.044 0.000 2.081 465 Y HA -0.183 4.364 4.550 -0.005 0.000 0.280 465 Y C 2.125 177.961 175.900 -0.106 0.000 1.163 465 Y CA 1.521 59.656 58.100 0.059 0.000 1.135 465 Y CB -0.457 38.092 38.460 0.148 0.000 0.970 465 Y HN 0.118 nan 8.280 nan 0.000 0.498 466 L N 0.302 121.296 121.223 -0.382 0.000 2.012 466 L HA -0.278 4.054 4.340 -0.013 0.000 0.210 466 L C 2.594 179.261 176.870 -0.339 0.000 1.073 466 L CA 2.041 56.620 54.840 -0.436 0.000 0.748 466 L CB -0.948 40.813 42.059 -0.497 0.000 0.891 466 L HN 0.399 nan 8.230 nan 0.000 0.431 467 E N 0.691 120.655 120.200 -0.394 0.000 2.049 467 E HA -0.282 4.060 4.350 -0.013 0.000 0.198 467 E C 2.161 178.602 176.600 -0.265 0.000 1.007 467 E CA 1.903 58.077 56.400 -0.376 0.000 0.809 467 E CB -0.438 28.919 29.700 -0.573 0.000 0.749 467 E HN 0.488 nan 8.360 nan 0.000 0.450 468 F N 0.542 120.413 119.950 -0.132 0.000 2.293 468 F HA -0.040 4.477 4.527 -0.015 0.000 0.300 468 F C 2.255 178.026 175.800 -0.049 0.000 1.086 468 F CA 0.286 58.242 58.000 -0.073 0.000 1.375 468 F CB 0.043 39.033 39.000 -0.017 0.000 1.045 468 F HN 0.056 nan 8.300 nan 0.000 0.516 469 L N -0.388 120.819 121.223 -0.026 0.000 2.068 469 L HA -0.164 4.169 4.340 -0.013 0.000 0.204 469 L C 2.588 179.456 176.870 -0.004 0.000 1.076 469 L CA 0.954 55.755 54.840 -0.066 0.000 0.753 469 L CB -0.525 41.367 42.059 -0.279 0.000 0.910 469 L HN -0.041 nan 8.230 nan 0.000 0.439 470 K N 0.512 120.882 120.400 -0.050 0.000 2.032 470 K HA -0.280 4.033 4.320 -0.013 0.000 0.218 470 K C 2.180 178.778 176.600 -0.004 0.000 1.054 470 K CA 1.874 58.147 56.287 -0.023 0.000 0.941 470 K CB -0.320 32.167 32.500 -0.021 0.000 0.720 470 K HN 0.170 nan 8.250 nan 0.000 0.449 471 R N -0.366 120.128 120.500 -0.010 0.000 2.249 471 R HA -0.073 4.259 4.340 -0.013 0.000 0.230 471 R C 1.272 177.509 176.300 -0.106 0.000 1.121 471 R CA 0.765 56.832 56.100 -0.056 0.000 0.997 471 R CB -0.065 30.203 30.300 -0.053 0.000 0.867 471 R HN 0.297 nan 8.270 nan 0.000 0.465 472 H N 0.000 119.071 119.070 0.002 0.000 2.539 472 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 472 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 472 H CB 0.000 29.755 29.762 -0.013 0.000 1.292 472 H HN 0.000 nan 8.280 nan 0.000 0.496