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 1zrh_1_A DATA FIRST_RESID 12 DATA SEQUENCE VAPNGSAQQL PQTIIIGVRK GGTRALLEML SLHPDVAAAE NEVHFFDWEE DATA SEQUENCE HYSHGLGWYL SQMPFSWPHQ LTVEKTPAYF TSPKVPERVY SMNPSIRLLL DATA SEQUENCE ILRDPSERVL SDYTQVFYNH MQKHKPYPSI EEFLVRDGRL NVDYKALNRS DATA SEQUENCE LYHVHMQNWL RFFPLRHIHI VDGDRLIRDP FPEIQKVERF LKLSPQINAS DATA SEQUENCE NFYFNKTKGF YcLRDSGRDR cLHESKGRAH PQVDPKLLNK LHEYFHEPNK DATA SEQUENCE KFFELVGRTF DWH 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.078 176.094 -0.027 0.000 1.182 12 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 12 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 13 A N 6.578 129.372 122.820 -0.043 0.000 2.346 13 A HA 0.769 5.203 4.320 0.189 0.000 0.252 13 A C -0.649 176.892 177.584 -0.072 0.000 1.089 13 A CA -0.812 51.166 52.037 -0.098 0.000 0.797 13 A CB 0.039 18.904 19.000 -0.225 0.000 1.047 13 A HN 0.647 nan 8.150 nan 0.000 0.494 14 P HA -0.197 nan 4.420 nan 0.000 0.216 14 P C 0.765 178.078 177.300 0.021 0.000 1.150 14 P CA 1.748 64.837 63.100 -0.019 0.000 0.843 14 P CB -0.289 31.398 31.700 -0.022 0.000 0.787 15 N N -0.548 118.173 118.700 0.035 0.000 2.571 15 N HA -0.030 4.823 4.740 0.189 0.000 0.189 15 N C 1.360 177.035 175.510 0.275 0.000 1.154 15 N CA 1.315 54.467 53.050 0.170 0.000 0.907 15 N CB -1.190 37.448 38.487 0.251 0.000 0.977 15 N HN 0.288 nan 8.380 nan 0.000 0.449 16 G N -0.887 107.951 108.800 0.063 0.000 2.175 16 G HA2 -0.289 3.784 3.960 0.189 0.000 0.244 16 G HA3 -0.289 3.784 3.960 0.189 0.000 0.244 16 G C 0.102 174.770 174.900 -0.385 0.000 0.982 16 G CA 0.453 45.563 45.100 0.016 0.000 0.641 16 G HN 0.898 nan 8.290 nan 0.000 0.527 17 S N -0.292 114.965 115.700 -0.738 0.000 2.669 17 S HA 0.939 5.522 4.470 0.189 0.000 0.270 17 S C 0.131 174.521 174.600 -0.350 0.000 1.225 17 S CA 0.722 58.265 58.200 -1.095 0.000 0.991 17 S CB 2.379 64.694 63.200 -1.474 0.000 0.987 17 S HN 2.141 nan 8.310 nan 0.000 0.552 18 A N 0.630 123.282 122.820 -0.281 0.000 2.605 18 A HA 0.542 4.976 4.320 0.189 0.000 0.294 18 A C -1.235 176.053 177.584 -0.493 0.000 1.062 18 A CA -0.950 50.941 52.037 -0.243 0.000 0.682 18 A CB 0.859 19.731 19.000 -0.213 0.000 1.278 18 A HN 0.821 nan 8.150 nan 0.000 0.410 19 Q N 0.916 120.271 119.800 -0.741 0.000 2.304 19 Q HA 0.412 4.865 4.340 0.189 0.000 0.260 19 Q C -0.511 175.244 176.000 -0.409 0.000 0.965 19 Q CA 0.259 55.652 55.803 -0.683 0.000 0.898 19 Q CB 0.895 29.152 28.738 -0.802 0.000 1.196 19 Q HN 0.651 nan 8.270 nan 0.000 0.402 20 Q N 1.702 121.301 119.800 -0.336 0.000 2.348 20 Q HA 0.461 4.914 4.340 0.189 0.000 0.271 20 Q C -0.742 175.103 176.000 -0.259 0.000 1.067 20 Q CA -0.804 54.852 55.803 -0.244 0.000 0.839 20 Q CB 1.919 30.549 28.738 -0.179 0.000 1.354 20 Q HN 0.491 nan 8.270 nan 0.000 0.447 21 L N 2.886 123.986 121.223 -0.206 0.000 2.461 21 L HA 0.207 4.660 4.340 0.189 0.000 0.272 21 L C -1.973 174.804 176.870 -0.155 0.000 1.197 21 L CA -1.690 53.023 54.840 -0.212 0.000 0.836 21 L CB -0.003 42.011 42.059 -0.076 0.000 1.105 21 L HN 0.329 nan 8.230 nan 0.000 0.477 22 P HA 0.032 nan 4.420 nan 0.000 0.268 22 P C -0.537 176.770 177.300 0.013 0.000 1.204 22 P CA -0.069 62.997 63.100 -0.057 0.000 0.768 22 P CB 0.652 32.360 31.700 0.012 0.000 0.842 23 Q N -0.073 119.722 119.800 -0.008 0.000 2.424 23 Q HA 0.068 4.521 4.340 0.189 0.000 0.204 23 Q C 0.530 176.533 176.000 0.004 0.000 0.933 23 Q CA 0.810 56.609 55.803 -0.007 0.000 0.929 23 Q CB 0.441 29.157 28.738 -0.036 0.000 1.037 23 Q HN 0.468 nan 8.270 nan 0.000 0.511 24 T N -0.455 114.116 114.554 0.028 0.000 2.894 24 T HA 0.624 5.087 4.350 0.189 0.000 0.309 24 T C -1.743 173.012 174.700 0.092 0.000 1.208 24 T CA -0.592 61.541 62.100 0.056 0.000 1.016 24 T CB 1.042 69.941 68.868 0.051 0.000 1.192 24 T HN 0.015 nan 8.240 nan 0.000 0.491 25 I N 3.787 124.421 120.570 0.108 0.000 2.533 25 I HA 0.473 4.756 4.170 0.189 0.000 0.290 25 I C -0.563 175.596 176.117 0.070 0.000 1.056 25 I CA -0.969 60.422 61.300 0.152 0.000 1.057 25 I CB 2.207 40.372 38.000 0.274 0.000 1.240 25 I HN 0.551 nan 8.210 nan 0.000 0.423 26 I N 6.548 127.144 120.570 0.044 0.000 2.308 26 I HA 0.178 4.461 4.170 0.189 0.000 0.293 26 I C 1.307 177.391 176.117 -0.055 0.000 1.078 26 I CA -0.072 61.205 61.300 -0.039 0.000 1.292 26 I CB 0.793 38.762 38.000 -0.051 0.000 1.423 26 I HN 0.611 nan 8.210 nan 0.000 0.493 27 I N 2.844 123.340 120.570 -0.125 0.000 3.793 27 I HA 0.547 4.830 4.170 0.189 0.000 0.315 27 I C 0.835 176.891 176.117 -0.102 0.000 1.275 27 I CA -0.034 61.227 61.300 -0.065 0.000 1.214 27 I CB -0.105 37.684 38.000 -0.351 0.000 1.018 27 I HN 0.665 nan 8.210 nan 0.000 0.439 28 G N 0.694 109.369 108.800 -0.208 0.000 2.325 28 G HA2 0.092 4.166 3.960 0.189 0.000 0.285 28 G HA3 0.092 4.166 3.960 0.189 0.000 0.285 28 G C -1.254 173.417 174.900 -0.381 0.000 1.303 28 G CA -0.196 44.775 45.100 -0.215 0.000 0.970 28 G HN 0.035 nan 8.290 nan 0.000 0.490 29 V N 0.740 120.415 119.914 -0.399 0.000 2.834 29 V HA 0.636 4.870 4.120 0.189 0.000 0.301 29 V C 1.440 177.485 176.094 -0.082 0.000 1.066 29 V CA -0.034 62.157 62.300 -0.181 0.000 1.052 29 V CB 1.232 32.977 31.823 -0.130 0.000 1.021 29 V HN 0.995 nan 8.190 nan 0.000 0.480 30 R N 5.018 125.514 120.500 -0.006 0.000 2.485 30 R HA -0.023 4.431 4.340 0.189 0.000 0.304 30 R C 0.496 176.784 176.300 -0.020 0.000 0.934 30 R CA 0.425 56.520 56.100 -0.008 0.000 1.102 30 R CB -0.019 30.290 30.300 0.015 0.000 0.906 30 R HN 0.787 nan 8.270 nan 0.000 0.407 31 K N 1.523 121.907 120.400 -0.026 0.000 3.500 31 K HA -0.169 4.264 4.320 0.189 0.000 0.313 31 K C 0.909 177.490 176.600 -0.031 0.000 1.338 31 K CA 1.293 57.569 56.287 -0.019 0.000 0.963 31 K CB -2.033 30.464 32.500 -0.006 0.000 1.267 31 K HN 0.891 nan 8.250 nan 0.000 0.448 32 G N 0.263 109.021 108.800 -0.069 0.000 2.484 32 G HA2 0.206 4.279 3.960 0.189 0.000 0.218 32 G HA3 0.206 4.279 3.960 0.189 0.000 0.218 32 G C 0.956 175.817 174.900 -0.066 0.000 1.130 32 G CA 1.154 46.193 45.100 -0.101 0.000 0.784 32 G HN 1.052 nan 8.290 nan 0.000 0.543 33 G N -0.678 108.088 108.800 -0.056 0.000 2.247 33 G HA2 -0.117 3.956 3.960 0.189 0.000 0.111 33 G HA3 -0.117 3.956 3.960 0.189 0.000 0.111 33 G C 0.946 175.814 174.900 -0.053 0.000 1.045 33 G CA 0.864 45.939 45.100 -0.042 0.000 0.715 33 G HN 0.907 nan 8.290 nan 0.000 0.485 34 T N -1.565 112.948 114.554 -0.068 0.000 2.821 34 T HA -0.065 4.398 4.350 0.189 0.000 0.267 34 T C 2.170 176.837 174.700 -0.055 0.000 1.046 34 T CA 1.735 63.792 62.100 -0.073 0.000 1.139 34 T CB -0.002 68.811 68.868 -0.092 0.000 0.871 34 T HN 0.431 nan 8.240 nan 0.000 0.454 35 R N 2.272 122.739 120.500 -0.055 0.000 2.062 35 R HA 0.303 4.757 4.340 0.189 0.000 0.229 35 R C 2.632 178.904 176.300 -0.047 0.000 1.128 35 R CA 1.648 57.716 56.100 -0.053 0.000 0.960 35 R CB -1.325 28.938 30.300 -0.061 0.000 0.855 35 R HN 0.423 nan 8.270 nan 0.000 0.432 36 A N 1.046 123.838 122.820 -0.047 0.000 1.884 36 A HA -0.201 4.232 4.320 0.189 0.000 0.219 36 A C 2.100 179.700 177.584 0.026 0.000 1.197 36 A CA 1.871 53.902 52.037 -0.010 0.000 0.637 36 A CB -0.986 18.016 19.000 0.004 0.000 0.827 36 A HN 0.394 nan 8.150 nan 0.000 0.450 37 L N -0.871 120.360 121.223 0.015 0.000 1.994 37 L HA -0.121 4.332 4.340 0.189 0.000 0.208 37 L C 2.307 179.195 176.870 0.029 0.000 1.071 37 L CA 2.227 57.085 54.840 0.030 0.000 0.745 37 L CB -0.752 41.308 42.059 0.002 0.000 0.892 37 L HN 0.385 nan 8.230 nan 0.000 0.431 38 L N -0.215 121.010 121.223 0.004 0.000 1.997 38 L HA -0.251 4.202 4.340 0.189 0.000 0.216 38 L C 2.514 179.391 176.870 0.011 0.000 1.074 38 L CA 2.026 56.868 54.840 0.003 0.000 0.763 38 L CB -0.839 41.211 42.059 -0.016 0.000 0.890 38 L HN 0.370 nan 8.230 nan 0.000 0.434 39 E N -0.746 119.453 120.200 -0.000 0.000 2.106 39 E HA -0.229 4.234 4.350 0.189 0.000 0.192 39 E C 2.210 178.819 176.600 0.014 0.000 0.984 39 E CA 1.814 58.210 56.400 -0.007 0.000 0.806 39 E CB -0.368 29.308 29.700 -0.040 0.000 0.750 39 E HN 0.606 nan 8.360 nan 0.000 0.458 40 M N 0.139 119.773 119.600 0.055 0.000 2.099 40 M HA -0.134 4.459 4.480 0.189 0.000 0.262 40 M C 2.354 178.727 176.300 0.123 0.000 1.067 40 M CA 0.867 56.233 55.300 0.110 0.000 1.124 40 M CB -0.290 32.465 32.600 0.259 0.000 1.353 40 M HN 0.059 nan 8.290 nan 0.000 0.410 41 L N 0.525 121.814 121.223 0.110 0.000 2.042 41 L HA -0.171 4.283 4.340 0.189 0.000 0.210 41 L C 2.584 179.515 176.870 0.103 0.000 1.076 41 L CA 2.242 57.146 54.840 0.108 0.000 0.749 41 L CB -0.808 41.294 42.059 0.070 0.000 0.893 41 L HN 0.413 nan 8.230 nan 0.000 0.432 42 S N -1.523 114.217 115.700 0.067 0.000 2.547 42 S HA -0.099 4.484 4.470 0.189 0.000 0.235 42 S C 1.954 176.588 174.600 0.058 0.000 0.980 42 S CA 0.672 58.908 58.200 0.061 0.000 0.941 42 S CB -0.819 62.402 63.200 0.035 0.000 0.763 42 S HN 0.531 nan 8.310 nan 0.000 0.532 43 L N 0.805 122.055 121.223 0.045 0.000 2.127 43 L HA -0.066 4.388 4.340 0.189 0.000 0.211 43 L C 1.748 178.646 176.870 0.047 0.000 1.089 43 L CA 0.993 55.841 54.840 0.012 0.000 0.757 43 L CB -0.850 41.184 42.059 -0.042 0.000 0.899 43 L HN 0.489 nan 8.230 nan 0.000 0.434 44 H N 2.158 121.243 119.070 0.024 0.000 2.929 44 H HA 0.019 4.675 4.556 0.168 0.000 0.317 44 H C -1.507 173.832 175.328 0.019 0.000 1.031 44 H CA -1.615 54.451 56.048 0.030 0.000 1.466 44 H CB 1.425 31.213 29.762 0.043 0.000 1.482 44 H HN -0.045 nan 8.280 nan 0.000 0.561 45 P HA -0.130 nan 4.420 nan 0.000 0.221 45 P C 0.784 178.182 177.300 0.164 0.000 1.145 45 P CA 1.075 64.205 63.100 0.049 0.000 0.795 45 P CB 0.407 32.074 31.700 -0.055 0.000 0.775 46 D N -0.840 119.788 120.400 0.379 0.000 2.340 46 D HA 0.044 4.797 4.640 0.189 0.000 0.220 46 D C -0.032 176.348 176.300 0.133 0.000 1.039 46 D CA 0.157 54.300 54.000 0.237 0.000 0.866 46 D CB 0.054 40.976 40.800 0.203 0.000 0.913 46 D HN -0.091 nan 8.370 nan 0.000 0.523 47 V N 0.892 120.893 119.914 0.145 0.000 2.435 47 V HA 0.705 4.938 4.120 0.189 0.000 0.290 47 V C 0.027 176.168 176.094 0.079 0.000 1.030 47 V CA -1.056 61.287 62.300 0.072 0.000 0.881 47 V CB 1.509 33.364 31.823 0.053 0.000 0.983 47 V HN 0.112 nan 8.190 nan 0.000 0.445 48 A N 4.011 126.864 122.820 0.055 0.000 2.273 48 A HA 0.863 5.296 4.320 0.189 0.000 0.315 48 A C 0.077 177.668 177.584 0.012 0.000 1.256 48 A CA -0.363 51.704 52.037 0.049 0.000 0.851 48 A CB 0.865 19.899 19.000 0.057 0.000 1.172 48 A HN 1.212 nan 8.150 nan 0.000 0.508 49 A N 2.266 125.095 122.820 0.015 0.000 2.290 49 A HA 0.725 5.158 4.320 0.189 0.000 0.310 49 A C 0.618 178.192 177.584 -0.017 0.000 1.202 49 A CA 0.057 52.093 52.037 -0.002 0.000 0.837 49 A CB 0.488 19.492 19.000 0.007 0.000 1.139 49 A HN 2.048 nan 8.150 nan 0.000 0.509 50 A N 1.355 124.152 122.820 -0.038 0.000 2.488 50 A HA 0.305 4.739 4.320 0.189 0.000 0.249 50 A C 1.029 178.600 177.584 -0.021 0.000 1.083 50 A CA 0.452 52.462 52.037 -0.046 0.000 0.768 50 A CB -0.032 18.927 19.000 -0.069 0.000 1.017 50 A HN 1.036 nan 8.150 nan 0.000 0.496 51 E N 2.506 122.699 120.200 -0.011 0.000 2.107 51 E HA -0.123 4.340 4.350 0.189 0.000 0.191 51 E C 0.201 176.807 176.600 0.010 0.000 0.982 51 E CA 1.099 57.502 56.400 0.005 0.000 0.809 51 E CB -0.019 29.691 29.700 0.016 0.000 0.756 51 E HN 0.869 nan 8.360 nan 0.000 0.459 52 N N 0.351 119.056 118.700 0.008 0.000 2.459 52 N HA 0.155 5.008 4.740 0.189 0.000 0.288 52 N C -1.271 174.241 175.510 0.003 0.000 1.186 52 N CA -0.692 52.371 53.050 0.022 0.000 0.917 52 N CB 1.323 39.837 38.487 0.046 0.000 1.219 52 N HN 0.011 nan 8.380 nan 0.000 0.525 53 E N 0.439 120.640 120.200 0.002 0.000 2.366 53 E HA 0.012 4.475 4.350 0.189 0.000 0.266 53 E C 0.204 176.793 176.600 -0.019 0.000 1.015 53 E CA -0.200 56.149 56.400 -0.085 0.000 0.906 53 E CB 1.016 30.637 29.700 -0.132 0.000 0.979 53 E HN 0.314 nan 8.360 nan 0.000 0.443 54 V N 2.821 122.711 119.914 -0.040 0.000 2.599 54 V HA -0.143 4.091 4.120 0.189 0.000 0.245 54 V C 0.637 176.884 176.094 0.255 0.000 1.046 54 V CA 0.542 62.931 62.300 0.149 0.000 1.065 54 V CB -0.677 31.311 31.823 0.275 0.000 0.703 54 V HN 0.856 nan 8.190 nan 0.000 0.464 55 H N -1.836 117.237 119.070 0.006 0.000 2.756 55 H HA -0.224 4.446 4.556 0.190 0.000 0.315 55 H C 1.044 176.501 175.328 0.216 0.000 1.210 55 H CA 0.937 56.876 56.048 -0.181 0.000 1.150 55 H CB -1.511 27.523 29.762 -1.212 0.000 1.463 55 H HN 0.502 nan 8.280 nan 0.000 0.427 56 F N 0.194 120.319 119.950 0.293 0.000 2.094 56 F HA -0.046 4.595 4.527 0.191 0.000 0.291 56 F C 1.877 177.632 175.800 -0.075 0.000 1.109 56 F CA 1.354 59.376 58.000 0.037 0.000 1.221 56 F CB -0.514 38.130 39.000 -0.593 0.000 1.014 56 F HN 0.071 nan 8.300 nan 0.000 0.473 57 F N 1.158 120.949 119.950 -0.265 0.000 2.325 57 F HA -0.080 4.558 4.527 0.186 0.000 0.299 57 F C 2.311 177.879 175.800 -0.386 0.000 1.090 57 F CA 1.209 58.817 58.000 -0.653 0.000 1.392 57 F CB -0.691 37.839 39.000 -0.782 0.000 1.053 57 F HN 0.172 nan 8.300 nan 0.000 0.521 58 D N -2.181 118.325 120.400 0.176 0.000 2.366 58 D HA -0.099 4.654 4.640 0.189 0.000 0.205 58 D C 0.029 176.567 176.300 0.397 0.000 1.022 58 D CA 0.232 54.398 54.000 0.277 0.000 0.868 58 D CB -0.373 40.714 40.800 0.478 0.000 0.953 58 D HN 0.035 nan 8.370 nan 0.000 0.514 59 W N 2.335 123.651 121.300 0.026 0.000 2.314 59 W HA 0.363 5.139 4.660 0.193 0.000 0.310 59 W C 1.131 177.551 176.519 -0.164 0.000 1.075 59 W CA -1.363 55.912 57.345 -0.117 0.000 1.253 59 W CB 1.365 30.651 29.460 -0.289 0.000 1.238 59 W HN -0.196 nan 8.180 nan 0.000 0.440 60 E N 1.720 121.945 120.200 0.042 0.000 2.130 60 E HA -0.242 4.222 4.350 0.189 0.000 0.196 60 E C 1.755 178.289 176.600 -0.110 0.000 0.998 60 E CA 1.715 58.100 56.400 -0.026 0.000 0.806 60 E CB -0.074 29.599 29.700 -0.045 0.000 0.738 60 E HN 0.581 nan 8.360 nan 0.000 0.459 61 E N 0.128 120.237 120.200 -0.153 0.000 2.347 61 E HA -0.164 4.299 4.350 0.189 0.000 0.196 61 E C 1.462 177.780 176.600 -0.471 0.000 1.008 61 E CA 0.934 57.177 56.400 -0.261 0.000 0.852 61 E CB -0.476 29.123 29.700 -0.167 0.000 0.783 61 E HN 0.584 nan 8.360 nan 0.000 0.505 62 H N -1.348 117.482 119.070 -0.399 0.000 2.418 62 H HA 0.032 4.702 4.556 0.190 0.000 0.300 62 H C 1.525 176.540 175.328 -0.522 0.000 1.041 62 H CA 0.722 56.352 56.048 -0.696 0.000 1.364 62 H CB 0.078 29.632 29.762 -0.345 0.000 1.439 62 H HN 0.072 nan 8.280 nan 0.000 0.540 63 Y N 2.297 122.352 120.300 -0.408 0.000 2.293 63 Y HA -0.226 4.437 4.550 0.187 0.000 0.291 63 Y C 2.639 178.373 175.900 -0.277 0.000 1.137 63 Y CA 1.234 58.960 58.100 -0.623 0.000 1.202 63 Y CB -0.148 37.946 38.460 -0.610 0.000 0.990 63 Y HN 0.157 nan 8.280 nan 0.000 0.537 64 S N -1.680 113.842 115.700 -0.296 0.000 2.423 64 S HA -0.223 4.360 4.470 0.189 0.000 0.231 64 S C 1.507 176.029 174.600 -0.130 0.000 1.014 64 S CA 1.429 59.488 58.200 -0.234 0.000 0.965 64 S CB -1.087 62.010 63.200 -0.173 0.000 0.785 64 S HN 0.723 nan 8.310 nan 0.000 0.495 65 H N 1.937 120.941 119.070 -0.110 0.000 2.545 65 H HA 0.328 4.997 4.556 0.188 0.000 0.282 65 H C 1.601 176.997 175.328 0.114 0.000 1.020 65 H CA -0.162 55.866 56.048 -0.034 0.000 1.243 65 H CB -0.472 29.155 29.762 -0.225 0.000 1.377 65 H HN 0.670 nan 8.280 nan 0.000 0.581 66 G N 0.399 109.323 108.800 0.207 0.000 2.804 66 G HA2 -0.304 3.770 3.960 0.189 0.000 0.230 66 G HA3 -0.304 3.770 3.960 0.189 0.000 0.230 66 G C 0.618 175.698 174.900 0.300 0.000 1.386 66 G CA -0.110 45.108 45.100 0.196 0.000 0.875 66 G HN 0.259 nan 8.290 nan 0.000 0.557 67 L N 1.014 122.348 121.223 0.186 0.000 2.187 67 L HA -0.013 4.441 4.340 0.189 0.000 0.213 67 L C 3.164 180.036 176.870 0.004 0.000 1.100 67 L CA 1.915 56.797 54.840 0.070 0.000 0.765 67 L CB -0.760 41.368 42.059 0.115 0.000 0.904 67 L HN 0.851 nan 8.230 nan 0.000 0.437 68 G N -0.801 108.029 108.800 0.051 0.000 2.422 68 G HA2 -0.311 3.762 3.960 0.189 0.000 0.218 68 G HA3 -0.311 3.762 3.960 0.189 0.000 0.218 68 G C 1.265 176.168 174.900 0.006 0.000 1.146 68 G CA 0.441 45.548 45.100 0.012 0.000 0.769 68 G HN 0.487 nan 8.290 nan 0.000 0.547 69 W N 0.124 121.387 121.300 -0.061 0.000 2.379 69 W HA -0.080 4.696 4.660 0.193 0.000 0.307 69 W C 2.227 178.658 176.519 -0.147 0.000 1.200 69 W CA 1.426 58.738 57.345 -0.054 0.000 1.297 69 W CB -0.425 29.098 29.460 0.106 0.000 1.140 69 W HN 0.167 nan 8.180 nan 0.000 0.507 70 Y N 0.922 121.000 120.300 -0.370 0.000 2.081 70 Y HA -0.322 4.344 4.550 0.194 0.000 0.280 70 Y C 2.417 177.971 175.900 -0.578 0.000 1.163 70 Y CA 2.215 59.849 58.100 -0.776 0.000 1.135 70 Y CB -1.414 36.234 38.460 -1.352 0.000 0.970 70 Y HN 0.078 nan 8.280 nan 0.000 0.498 71 L N 0.281 121.246 121.223 -0.430 0.000 2.043 71 L HA -0.228 4.225 4.340 0.189 0.000 0.212 71 L C 2.671 179.260 176.870 -0.469 0.000 1.075 71 L CA 2.580 57.157 54.840 -0.438 0.000 0.752 71 L CB -1.134 40.752 42.059 -0.288 0.000 0.891 71 L HN 0.406 nan 8.230 nan 0.000 0.432 72 S N -1.769 113.663 115.700 -0.447 0.000 2.507 72 S HA -0.147 4.436 4.470 0.189 0.000 0.235 72 S C 1.662 175.956 174.600 -0.510 0.000 0.988 72 S CA 0.748 58.682 58.200 -0.443 0.000 0.944 72 S CB -0.456 62.523 63.200 -0.368 0.000 0.762 72 S HN 0.621 nan 8.310 nan 0.000 0.526 73 Q N 0.281 119.701 119.800 -0.634 0.000 2.425 73 Q HA 0.324 4.777 4.340 0.189 0.000 0.204 73 Q C 0.233 176.001 176.000 -0.387 0.000 0.933 73 Q CA 0.226 55.707 55.803 -0.537 0.000 0.939 73 Q CB -0.265 28.093 28.738 -0.633 0.000 1.044 73 Q HN 0.524 nan 8.270 nan 0.000 0.513 74 M N 2.461 121.799 119.600 -0.437 0.000 2.241 74 M HA 0.238 4.831 4.480 0.189 0.000 0.335 74 M C -2.021 174.094 176.300 -0.308 0.000 1.122 74 M CA -2.502 52.572 55.300 -0.377 0.000 1.164 74 M CB -0.199 32.136 32.600 -0.442 0.000 1.459 74 M HN -0.147 nan 8.290 nan 0.000 0.461 75 P HA 0.114 nan 4.420 nan 0.000 0.272 75 P C -0.783 176.403 177.300 -0.190 0.000 1.230 75 P CA -0.039 63.003 63.100 -0.097 0.000 0.788 75 P CB 0.254 31.936 31.700 -0.029 0.000 0.949 76 F N 0.914 120.775 119.950 -0.149 0.000 2.495 76 F HA 0.194 4.833 4.527 0.185 0.000 0.365 76 F C 1.518 177.186 175.800 -0.219 0.000 1.090 76 F CA 1.041 58.904 58.000 -0.230 0.000 1.235 76 F CB 0.577 39.413 39.000 -0.273 0.000 1.119 76 F HN 0.340 nan 8.300 nan 0.000 0.562 77 S N 2.741 118.329 115.700 -0.186 0.000 2.720 77 S HA 0.555 5.139 4.470 0.189 0.000 0.287 77 S C -1.402 173.068 174.600 -0.218 0.000 1.168 77 S CA -1.104 57.075 58.200 -0.034 0.000 0.832 77 S CB 1.676 64.882 63.200 0.010 0.000 1.166 77 S HN 0.579 nan 8.310 nan 0.000 0.493 78 W N 0.272 121.567 121.300 -0.009 0.000 2.578 78 W HA 0.371 5.125 4.660 0.157 0.000 0.353 78 W C -2.178 174.284 176.519 -0.095 0.000 1.088 78 W CA -2.084 55.245 57.345 -0.027 0.000 1.235 78 W CB 1.397 30.863 29.460 0.010 0.000 1.362 78 W HN 0.520 nan 8.180 nan 0.000 0.592 79 P HA -0.210 nan 4.420 nan 0.000 0.216 79 P C 0.959 178.069 177.300 -0.316 0.000 1.150 79 P CA 2.008 64.954 63.100 -0.257 0.000 0.843 79 P CB 0.121 31.562 31.700 -0.432 0.000 0.787 80 H N -1.764 117.364 119.070 0.097 0.000 2.539 80 H HA 0.177 4.753 4.556 0.033 0.000 0.267 80 H C 0.735 176.097 175.328 0.057 0.000 0.982 80 H CA 0.400 56.484 56.048 0.061 0.000 1.146 80 H CB -0.181 29.612 29.762 0.052 0.000 1.382 80 H HN 0.370 nan 8.280 nan 0.000 0.577 81 Q N 0.865 120.735 119.800 0.118 0.000 2.260 81 Q HA 0.339 4.793 4.340 0.189 0.000 0.242 81 Q C -0.667 175.353 176.000 0.033 0.000 0.932 81 Q CA -0.822 55.040 55.803 0.099 0.000 0.891 81 Q CB 1.754 30.581 28.738 0.148 0.000 1.222 81 Q HN 0.053 nan 8.270 nan 0.000 0.453 82 L N 1.273 122.503 121.223 0.013 0.000 2.282 82 L HA 0.324 4.778 4.340 0.189 0.000 0.288 82 L C -0.004 176.854 176.870 -0.019 0.000 1.033 82 L CA 0.058 54.885 54.840 -0.021 0.000 0.807 82 L CB 1.654 43.684 42.059 -0.047 0.000 1.209 82 L HN 0.528 nan 8.230 nan 0.000 0.423 83 T N 2.710 117.241 114.554 -0.039 0.000 2.837 83 T HA 0.616 5.079 4.350 0.189 0.000 0.285 83 T C -0.586 174.091 174.700 -0.039 0.000 0.984 83 T CA -0.332 61.735 62.100 -0.055 0.000 1.049 83 T CB 1.650 70.452 68.868 -0.111 0.000 0.947 83 T HN 0.367 nan 8.240 nan 0.000 0.472 84 V N 2.369 122.266 119.914 -0.027 0.000 3.007 84 V HA 0.739 4.973 4.120 0.189 0.000 0.311 84 V C -1.360 174.734 176.094 -0.000 0.000 1.120 84 V CA -0.669 61.633 62.300 0.003 0.000 0.980 84 V CB 2.090 33.922 31.823 0.014 0.000 1.033 84 V HN 0.878 nan 8.190 nan 0.000 0.429 85 E N 3.331 123.558 120.200 0.045 0.000 2.314 85 E HA 0.505 4.969 4.350 0.189 0.000 0.272 85 E C -1.749 174.883 176.600 0.053 0.000 0.884 85 E CA -0.768 55.666 56.400 0.057 0.000 0.753 85 E CB 2.383 32.176 29.700 0.155 0.000 1.213 85 E HN 0.814 nan 8.360 nan 0.000 0.432 86 K N 0.611 120.998 120.400 -0.021 0.000 2.323 86 K HA 0.546 4.979 4.320 0.189 0.000 0.259 86 K C -1.322 175.133 176.600 -0.242 0.000 0.947 86 K CA -0.467 55.763 56.287 -0.095 0.000 0.819 86 K CB 1.874 34.324 32.500 -0.084 0.000 1.109 86 K HN 0.167 nan 8.250 nan 0.000 0.429 87 T N 5.495 119.767 114.554 -0.469 0.000 2.963 87 T HA 0.255 4.719 4.350 0.189 0.000 0.328 87 T C -2.224 172.111 174.700 -0.607 0.000 1.048 87 T CA -1.473 60.143 62.100 -0.807 0.000 1.033 87 T CB 1.530 69.445 68.868 -1.587 0.000 1.010 87 T HN 0.423 nan 8.240 nan 0.000 0.469 88 P HA -0.011 nan 4.420 nan 0.000 0.220 88 P C 1.458 178.739 177.300 -0.031 0.000 1.148 88 P CA 0.435 63.451 63.100 -0.140 0.000 0.803 88 P CB 0.134 31.785 31.700 -0.083 0.000 0.782 89 A N -1.285 121.517 122.820 -0.029 0.000 2.070 89 A HA -0.229 4.205 4.320 0.189 0.000 0.220 89 A C 1.805 179.567 177.584 0.297 0.000 1.159 89 A CA 1.144 53.269 52.037 0.148 0.000 0.656 89 A CB -1.705 17.459 19.000 0.273 0.000 0.800 89 A HN 0.064 nan 8.150 nan 0.000 0.453 90 Y N -1.045 119.359 120.300 0.174 0.000 2.069 90 Y HA -0.269 4.393 4.550 0.186 0.000 0.278 90 Y C 2.144 178.349 175.900 0.509 0.000 1.175 90 Y CA 0.972 59.260 58.100 0.314 0.000 1.134 90 Y CB -1.553 37.100 38.460 0.322 0.000 0.965 90 Y HN 0.461 nan 8.280 nan 0.000 0.498 91 F N 1.226 121.388 119.950 0.354 0.000 2.126 91 F HA -0.212 4.429 4.527 0.190 0.000 0.299 91 F C 2.290 178.337 175.800 0.413 0.000 1.096 91 F CA 2.194 60.347 58.000 0.255 0.000 1.255 91 F CB -0.752 38.197 39.000 -0.084 0.000 0.997 91 F HN 0.108 nan 8.300 nan 0.000 0.479 92 T N -2.650 111.952 114.554 0.080 0.000 3.105 92 T HA 0.243 4.707 4.350 0.189 0.000 0.253 92 T C 0.466 175.167 174.700 0.002 0.000 1.047 92 T CA 0.029 61.961 62.100 -0.281 0.000 0.944 92 T CB -0.586 67.983 68.868 -0.498 0.000 1.016 92 T HN 0.061 nan 8.240 nan 0.000 0.544 93 S N 3.463 119.252 115.700 0.149 0.000 2.422 93 S HA 0.350 4.933 4.470 0.189 0.000 0.298 93 S C -1.878 172.750 174.600 0.048 0.000 1.118 93 S CA -1.090 57.179 58.200 0.116 0.000 1.083 93 S CB 1.599 64.897 63.200 0.162 0.000 0.971 93 S HN 0.104 nan 8.310 nan 0.000 0.478 94 P HA -0.180 nan 4.420 nan 0.000 0.217 94 P C 1.179 178.407 177.300 -0.119 0.000 1.148 94 P CA 1.071 64.150 63.100 -0.036 0.000 0.828 94 P CB 0.083 31.778 31.700 -0.009 0.000 0.783 95 K N -1.284 119.040 120.400 -0.126 0.000 2.418 95 K HA 0.061 4.495 4.320 0.189 0.000 0.195 95 K C 1.574 177.982 176.600 -0.319 0.000 1.035 95 K CA 0.542 56.714 56.287 -0.192 0.000 1.003 95 K CB -0.711 31.699 32.500 -0.151 0.000 0.793 95 K HN -0.032 nan 8.250 nan 0.000 0.494 96 V N 2.414 122.137 119.914 -0.320 0.000 2.270 96 V HA -0.132 4.101 4.120 0.189 0.000 0.245 96 V C -0.740 174.915 176.094 -0.731 0.000 1.043 96 V CA 1.536 63.570 62.300 -0.443 0.000 1.014 96 V CB -0.985 30.709 31.823 -0.214 0.000 0.645 96 V HN 0.243 nan 8.190 nan 0.000 0.447 97 P HA -0.217 nan 4.420 nan 0.000 0.216 97 P C 1.627 178.371 177.300 -0.926 0.000 1.150 97 P CA 1.721 64.152 63.100 -1.114 0.000 0.843 97 P CB 0.008 31.013 31.700 -1.159 0.000 0.787 98 E N -0.061 119.395 120.200 -1.241 0.000 2.110 98 E HA -0.205 4.258 4.350 0.189 0.000 0.193 98 E C 2.025 178.308 176.600 -0.529 0.000 0.988 98 E CA 0.970 56.596 56.400 -1.290 0.000 0.804 98 E CB -0.101 29.099 29.700 -0.833 0.000 0.745 98 E HN 0.132 nan 8.360 nan 0.000 0.458 99 R N -0.094 120.142 120.500 -0.441 0.000 2.090 99 R HA -0.061 4.392 4.340 0.189 0.000 0.228 99 R C 2.486 178.686 176.300 -0.166 0.000 1.110 99 R CA 1.193 57.164 56.100 -0.215 0.000 0.973 99 R CB -0.158 29.908 30.300 -0.390 0.000 0.869 99 R HN 0.089 nan 8.270 nan 0.000 0.440 100 V N 0.359 119.931 119.914 -0.569 0.000 2.343 100 V HA -0.288 3.945 4.120 0.189 0.000 0.247 100 V C 1.966 178.144 176.094 0.140 0.000 1.051 100 V CA 1.755 63.766 62.300 -0.483 0.000 1.036 100 V CB -0.641 30.886 31.823 -0.493 0.000 0.654 100 V HN 0.293 nan 8.190 nan 0.000 0.451 101 Y N 2.106 122.441 120.300 0.059 0.000 2.165 101 Y HA -0.299 4.365 4.550 0.191 0.000 0.286 101 Y C 2.808 178.722 175.900 0.023 0.000 1.155 101 Y CA 1.982 60.063 58.100 -0.031 0.000 1.164 101 Y CB -0.265 37.941 38.460 -0.422 0.000 0.978 101 Y HN 0.390 nan 8.280 nan 0.000 0.513 102 S N -0.459 115.296 115.700 0.091 0.000 2.453 102 S HA -0.213 4.370 4.470 0.189 0.000 0.231 102 S C 2.081 176.744 174.600 0.105 0.000 1.005 102 S CA 0.968 59.211 58.200 0.071 0.000 0.949 102 S CB -0.646 62.643 63.200 0.150 0.000 0.774 102 S HN 0.684 nan 8.310 nan 0.000 0.510 103 M N 1.279 121.003 119.600 0.207 0.000 2.077 103 M HA 0.047 4.640 4.480 0.189 0.000 0.261 103 M C -0.056 176.328 176.300 0.140 0.000 1.070 103 M CA 1.530 56.982 55.300 0.253 0.000 1.125 103 M CB 0.044 32.921 32.600 0.462 0.000 1.339 103 M HN 0.405 nan 8.290 nan 0.000 0.409 104 N N -0.639 118.126 118.700 0.108 0.000 2.875 104 N HA 0.250 5.103 4.740 0.189 0.000 0.253 104 N C -2.591 172.978 175.510 0.098 0.000 1.296 104 N CA -1.205 51.894 53.050 0.081 0.000 0.816 104 N CB 1.185 39.753 38.487 0.135 0.000 1.504 104 N HN -0.114 nan 8.380 nan 0.000 0.582 105 P HA 0.012 nan 4.420 nan 0.000 0.222 105 P C 0.495 177.961 177.300 0.277 0.000 1.147 105 P CA 1.005 64.015 63.100 -0.149 0.000 0.790 105 P CB 0.443 31.870 31.700 -0.453 0.000 0.780 106 S N -1.263 114.567 115.700 0.217 0.000 2.556 106 S HA 0.138 4.722 4.470 0.189 0.000 0.216 106 S C 0.877 175.573 174.600 0.159 0.000 0.970 106 S CA -0.439 57.909 58.200 0.247 0.000 0.912 106 S CB -0.552 62.725 63.200 0.128 0.000 0.790 106 S HN 0.128 nan 8.310 nan 0.000 0.504 107 I N 2.662 123.351 120.570 0.198 0.000 2.872 107 I HA -0.014 4.269 4.170 0.189 0.000 0.291 107 I C 0.227 176.363 176.117 0.032 0.000 1.216 107 I CA 0.103 61.455 61.300 0.086 0.000 1.424 107 I CB 0.470 38.536 38.000 0.110 0.000 1.351 107 I HN 0.051 nan 8.210 nan 0.000 0.592 108 R N 7.303 127.777 120.500 -0.043 0.000 2.312 108 R HA 0.597 5.050 4.340 0.189 0.000 0.311 108 R C -1.263 175.132 176.300 0.157 0.000 1.004 108 R CA -0.695 55.416 56.100 0.018 0.000 0.902 108 R CB 1.279 31.416 30.300 -0.272 0.000 1.073 108 R HN 0.542 nan 8.270 nan 0.000 0.457 109 L N 3.756 125.129 121.223 0.250 0.000 2.354 109 L HA 0.574 5.027 4.340 0.189 0.000 0.269 109 L C -0.653 176.239 176.870 0.037 0.000 1.005 109 L CA -0.876 54.001 54.840 0.062 0.000 0.819 109 L CB 1.832 43.808 42.059 -0.138 0.000 1.311 109 L HN 0.349 nan 8.230 nan 0.000 0.423 110 L N 3.480 124.674 121.223 -0.048 0.000 2.333 110 L HA 0.560 5.014 4.340 0.189 0.000 0.280 110 L C -1.101 175.632 176.870 -0.229 0.000 1.004 110 L CA -0.547 54.231 54.840 -0.105 0.000 0.820 110 L CB 1.992 44.040 42.059 -0.018 0.000 1.247 110 L HN 0.345 nan 8.230 nan 0.000 0.416 111 L N 5.356 126.394 121.223 -0.307 0.000 2.376 111 L HA 0.592 5.045 4.340 0.189 0.000 0.275 111 L C -0.991 175.646 176.870 -0.389 0.000 0.987 111 L CA -0.160 54.407 54.840 -0.455 0.000 0.828 111 L CB 1.707 43.417 42.059 -0.581 0.000 1.249 111 L HN 0.521 nan 8.230 nan 0.000 0.409 112 I N 5.903 126.250 120.570 -0.372 0.000 2.378 112 I HA 0.506 4.789 4.170 0.189 0.000 0.291 112 I C -1.467 174.423 176.117 -0.377 0.000 0.992 112 I CA -0.536 60.591 61.300 -0.288 0.000 1.154 112 I CB 0.904 38.804 38.000 -0.166 0.000 1.315 112 I HN 0.599 nan 8.210 nan 0.000 0.448 113 L N 7.511 128.511 121.223 -0.371 0.000 2.365 113 L HA 0.601 5.054 4.340 0.189 0.000 0.273 113 L C -0.237 176.502 176.870 -0.217 0.000 1.000 113 L CA -0.760 53.775 54.840 -0.508 0.000 0.819 113 L CB 2.025 43.587 42.059 -0.829 0.000 1.284 113 L HN 0.605 nan 8.230 nan 0.000 0.418 114 R N 0.146 120.519 120.500 -0.212 0.000 2.782 114 R HA 0.256 4.709 4.340 0.189 0.000 0.258 114 R C -0.830 175.175 176.300 -0.491 0.000 1.055 114 R CA -0.965 55.055 56.100 -0.133 0.000 1.065 114 R CB 1.168 31.430 30.300 -0.064 0.000 1.172 114 R HN 0.585 nan 8.270 nan 0.000 0.510 115 D N 1.700 121.750 120.400 -0.584 0.000 2.658 115 D HA -0.071 4.682 4.640 0.189 0.000 0.230 115 D C -1.301 174.557 176.300 -0.736 0.000 1.118 115 D CA -0.807 52.562 54.000 -1.051 0.000 0.848 115 D CB 0.902 41.460 40.800 -0.404 0.000 1.160 115 D HN 0.153 nan 8.370 nan 0.000 0.497 116 P HA -0.136 nan 4.420 nan 0.000 0.218 116 P C 0.863 177.695 177.300 -0.779 0.000 1.149 116 P CA 0.799 63.241 63.100 -1.097 0.000 0.817 116 P CB 0.229 30.877 31.700 -1.754 0.000 0.785 117 S N 0.427 115.916 115.700 -0.352 0.000 2.371 117 S HA -0.086 4.497 4.470 0.189 0.000 0.224 117 S C 1.907 176.542 174.600 0.058 0.000 1.029 117 S CA 0.995 59.231 58.200 0.060 0.000 0.978 117 S CB -0.640 62.803 63.200 0.406 0.000 0.833 117 S HN 0.332 nan 8.310 nan 0.000 0.466 118 E N 1.133 121.378 120.200 0.075 0.000 2.110 118 E HA -0.128 4.336 4.350 0.189 0.000 0.193 118 E C 2.298 178.913 176.600 0.025 0.000 0.988 118 E CA 0.554 57.038 56.400 0.139 0.000 0.804 118 E CB -0.123 29.702 29.700 0.208 0.000 0.745 118 E HN 0.274 nan 8.360 nan 0.000 0.458 119 R N 1.084 121.539 120.500 -0.075 0.000 2.081 119 R HA -0.138 4.316 4.340 0.189 0.000 0.235 119 R C 2.279 178.521 176.300 -0.097 0.000 1.131 119 R CA 1.101 57.149 56.100 -0.086 0.000 0.960 119 R CB -0.272 29.958 30.300 -0.117 0.000 0.856 119 R HN 0.062 nan 8.270 nan 0.000 0.436 120 V N 1.499 121.349 119.914 -0.107 0.000 2.255 120 V HA -0.284 3.949 4.120 0.189 0.000 0.247 120 V C 2.388 178.467 176.094 -0.024 0.000 1.051 120 V CA 1.674 63.938 62.300 -0.060 0.000 1.018 120 V CB -0.451 31.386 31.823 0.022 0.000 0.641 120 V HN 0.247 nan 8.190 nan 0.000 0.445 121 L N -0.066 121.108 121.223 -0.082 0.000 2.083 121 L HA -0.133 4.320 4.340 0.189 0.000 0.209 121 L C 2.703 179.325 176.870 -0.413 0.000 1.083 121 L CA 2.126 56.849 54.840 -0.195 0.000 0.752 121 L CB -0.895 41.027 42.059 -0.228 0.000 0.899 121 L HN 0.359 nan 8.230 nan 0.000 0.433 122 S N -0.960 114.435 115.700 -0.509 0.000 2.368 122 S HA -0.235 4.349 4.470 0.189 0.000 0.225 122 S C 1.909 176.495 174.600 -0.024 0.000 1.030 122 S CA 1.605 59.666 58.200 -0.231 0.000 0.999 122 S CB -0.271 62.925 63.200 -0.007 0.000 0.844 122 S HN 0.513 nan 8.310 nan 0.000 0.459 123 D N -0.373 120.016 120.400 -0.018 0.000 2.084 123 D HA -0.130 4.624 4.640 0.189 0.000 0.196 123 D C 1.791 178.121 176.300 0.050 0.000 0.985 123 D CA 1.369 55.372 54.000 0.004 0.000 0.826 123 D CB -0.631 40.145 40.800 -0.040 0.000 0.978 123 D HN 0.583 nan 8.370 nan 0.000 0.456 124 Y N 1.169 121.476 120.300 0.012 0.000 2.081 124 Y HA -0.288 4.375 4.550 0.189 0.000 0.280 124 Y C 2.376 178.359 175.900 0.138 0.000 1.163 124 Y CA 2.748 60.911 58.100 0.105 0.000 1.135 124 Y CB -0.748 37.798 38.460 0.143 0.000 0.970 124 Y HN -0.050 nan 8.280 nan 0.000 0.498 125 T N 0.373 115.049 114.554 0.205 0.000 2.684 125 T HA -0.337 4.127 4.350 0.189 0.000 0.267 125 T C 1.768 176.617 174.700 0.249 0.000 1.036 125 T CA 1.847 64.109 62.100 0.270 0.000 1.148 125 T CB -0.435 68.663 68.868 0.382 0.000 0.863 125 T HN 0.550 nan 8.240 nan 0.000 0.436 126 Q N 0.388 120.269 119.800 0.135 0.000 2.050 126 Q HA -0.115 4.338 4.340 0.189 0.000 0.202 126 Q C 2.279 178.279 176.000 -0.001 0.000 0.980 126 Q CA 1.505 57.367 55.803 0.100 0.000 0.840 126 Q CB -0.212 28.555 28.738 0.050 0.000 0.898 126 Q HN 0.381 nan 8.270 nan 0.000 0.424 127 V N 0.585 120.411 119.914 -0.146 0.000 2.379 127 V HA -0.196 4.037 4.120 0.189 0.000 0.245 127 V C 1.998 177.729 176.094 -0.604 0.000 1.044 127 V CA 1.692 63.801 62.300 -0.319 0.000 1.036 127 V CB -0.844 30.756 31.823 -0.371 0.000 0.664 127 V HN 0.448 nan 8.190 nan 0.000 0.453 128 F N 0.474 119.875 119.950 -0.914 0.000 2.091 128 F HA -0.283 4.357 4.527 0.189 0.000 0.299 128 F C 2.255 177.801 175.800 -0.424 0.000 1.103 128 F CA 1.922 59.461 58.000 -0.769 0.000 1.228 128 F CB -0.490 38.096 39.000 -0.690 0.000 0.984 128 F HN 0.154 nan 8.300 nan 0.000 0.477 129 Y N 0.665 120.887 120.300 -0.130 0.000 2.200 129 Y HA -0.245 4.419 4.550 0.189 0.000 0.290 129 Y C 2.403 178.183 175.900 -0.200 0.000 1.137 129 Y CA 1.555 59.562 58.100 -0.155 0.000 1.163 129 Y CB -0.761 37.703 38.460 0.007 0.000 0.988 129 Y HN 0.088 nan 8.280 nan 0.000 0.518 130 N N -0.494 118.186 118.700 -0.033 0.000 2.137 130 N HA -0.210 4.644 4.740 0.189 0.000 0.190 130 N C 1.441 176.815 175.510 -0.228 0.000 1.017 130 N CA 1.902 54.885 53.050 -0.113 0.000 0.859 130 N CB -0.639 37.778 38.487 -0.117 0.000 1.002 130 N HN 0.471 nan 8.380 nan 0.000 0.428 131 H N -0.363 118.506 119.070 -0.334 0.000 2.307 131 H HA 0.107 4.776 4.556 0.189 0.000 0.303 131 H C 1.814 176.947 175.328 -0.325 0.000 1.073 131 H CA 1.104 56.974 56.048 -0.297 0.000 1.338 131 H CB -0.158 29.434 29.762 -0.282 0.000 1.389 131 H HN 0.012 nan 8.280 nan 0.000 0.503 132 M N 0.923 120.291 119.600 -0.386 0.000 2.144 132 M HA -0.205 4.389 4.480 0.189 0.000 0.260 132 M C 2.141 178.235 176.300 -0.344 0.000 1.067 132 M CA 1.616 56.666 55.300 -0.416 0.000 1.095 132 M CB -0.637 31.573 32.600 -0.649 0.000 1.365 132 M HN 0.549 nan 8.290 nan 0.000 0.406 133 Q N -0.968 118.660 119.800 -0.287 0.000 2.269 133 Q HA -0.103 4.350 4.340 0.189 0.000 0.201 133 Q C 1.244 176.989 176.000 -0.425 0.000 0.946 133 Q CA 0.990 56.597 55.803 -0.328 0.000 0.877 133 Q CB -0.351 28.295 28.738 -0.153 0.000 0.963 133 Q HN 0.404 nan 8.270 nan 0.000 0.472 134 K N 0.208 120.432 120.400 -0.294 0.000 2.458 134 K HA 0.030 4.463 4.320 0.189 0.000 0.194 134 K C -0.506 176.044 176.600 -0.083 0.000 1.024 134 K CA 0.120 56.302 56.287 -0.175 0.000 1.108 134 K CB 0.068 32.471 32.500 -0.162 0.000 0.846 134 K HN 0.309 nan 8.250 nan 0.000 0.518 135 H N -0.432 118.608 119.070 -0.049 0.000 2.861 135 H HA -0.188 4.481 4.556 0.189 0.000 0.289 135 H C -0.587 174.736 175.328 -0.008 0.000 1.176 135 H CA 0.876 56.907 56.048 -0.028 0.000 1.146 135 H CB -1.728 28.024 29.762 -0.017 0.000 1.330 135 H HN 0.283 nan 8.280 nan 0.000 0.379 136 K N 1.719 122.152 120.400 0.056 0.000 2.098 136 K HA 0.330 4.763 4.320 0.189 0.000 0.261 136 K C -1.869 174.817 176.600 0.144 0.000 0.987 136 K CA -1.493 54.863 56.287 0.114 0.000 0.916 136 K CB 0.919 33.507 32.500 0.146 0.000 1.039 136 K HN -0.021 nan 8.250 nan 0.000 0.455 137 P HA 0.036 nan 4.420 nan 0.000 0.274 137 P C -1.455 175.959 177.300 0.191 0.000 1.231 137 P CA -0.034 63.144 63.100 0.130 0.000 0.790 137 P CB 0.454 32.202 31.700 0.081 0.000 0.951 138 Y N 1.309 121.601 120.300 -0.014 0.000 2.433 138 Y HA 0.389 5.053 4.550 0.189 0.000 0.337 138 Y C -2.343 173.612 175.900 0.091 0.000 1.026 138 Y CA -2.306 55.764 58.100 -0.051 0.000 1.037 138 Y CB 1.220 39.585 38.460 -0.157 0.000 1.245 138 Y HN 0.319 nan 8.280 nan 0.000 0.443 139 P HA 0.166 nan 4.420 nan 0.000 0.270 139 P C -0.584 176.694 177.300 -0.038 0.000 1.227 139 P CA -0.002 62.861 63.100 -0.395 0.000 0.788 139 P CB 0.613 31.767 31.700 -0.911 0.000 0.926 140 S N 0.386 116.036 115.700 -0.083 0.000 2.593 140 S HA 0.093 4.677 4.470 0.189 0.000 0.269 140 S C 1.513 176.037 174.600 -0.127 0.000 1.334 140 S CA -0.492 57.692 58.200 -0.027 0.000 1.015 140 S CB 0.073 63.200 63.200 -0.121 0.000 0.912 140 S HN 0.461 nan 8.310 nan 0.000 0.541 141 I N 1.386 121.695 120.570 -0.436 0.000 2.361 141 I HA -0.190 4.094 4.170 0.189 0.000 0.251 141 I C 1.695 177.628 176.117 -0.306 0.000 1.133 141 I CA 1.484 62.414 61.300 -0.618 0.000 1.413 141 I CB -0.020 37.349 38.000 -1.053 0.000 1.073 141 I HN 0.647 nan 8.210 nan 0.000 0.424 142 E N 0.846 120.887 120.200 -0.266 0.000 2.153 142 E HA -0.245 4.218 4.350 0.189 0.000 0.194 142 E C 1.937 178.392 176.600 -0.243 0.000 0.988 142 E CA 1.247 57.519 56.400 -0.214 0.000 0.811 142 E CB -0.167 29.431 29.700 -0.171 0.000 0.746 142 E HN 0.568 nan 8.360 nan 0.000 0.466 143 E N -0.567 119.443 120.200 -0.316 0.000 2.153 143 E HA -0.149 4.315 4.350 0.189 0.000 0.194 143 E C 1.453 177.741 176.600 -0.521 0.000 0.988 143 E CA 0.805 56.952 56.400 -0.422 0.000 0.811 143 E CB -0.131 29.254 29.700 -0.524 0.000 0.746 143 E HN 0.279 nan 8.360 nan 0.000 0.466 144 F N 0.256 119.941 119.950 -0.441 0.000 2.219 144 F HA 0.028 4.669 4.527 0.190 0.000 0.294 144 F C 2.049 177.465 175.800 -0.640 0.000 1.086 144 F CA 0.617 58.175 58.000 -0.736 0.000 1.330 144 F CB -0.145 38.002 39.000 -1.421 0.000 1.047 144 F HN -0.068 nan 8.300 nan 0.000 0.495 145 L N -0.638 120.418 121.223 -0.278 0.000 2.270 145 L HA 0.044 4.497 4.340 0.189 0.000 0.210 145 L C -0.126 176.666 176.870 -0.130 0.000 1.104 145 L CA 0.361 55.115 54.840 -0.142 0.000 0.804 145 L CB 0.031 42.031 42.059 -0.100 0.000 0.937 145 L HN -0.200 nan 8.230 nan 0.000 0.450 146 V N 0.169 119.992 119.914 -0.151 0.000 2.444 146 V HA 0.408 4.642 4.120 0.189 0.000 0.294 146 V C -0.318 175.703 176.094 -0.121 0.000 1.022 146 V CA -0.654 61.571 62.300 -0.125 0.000 0.850 146 V CB 1.858 33.610 31.823 -0.119 0.000 0.992 146 V HN 0.148 nan 8.190 nan 0.000 0.426 147 R N 3.139 123.582 120.500 -0.096 0.000 2.502 147 R HA 0.413 4.867 4.340 0.189 0.000 0.300 147 R C -0.976 175.284 176.300 -0.066 0.000 0.984 147 R CA -0.416 55.634 56.100 -0.083 0.000 0.882 147 R CB 1.130 31.389 30.300 -0.070 0.000 1.180 147 R HN 0.803 nan 8.270 nan 0.000 0.444 148 D N 3.493 123.856 120.400 -0.062 0.000 2.723 148 D HA -0.168 4.585 4.640 0.189 0.000 0.236 148 D C 0.710 176.982 176.300 -0.048 0.000 1.138 148 D CA 1.850 55.821 54.000 -0.050 0.000 0.676 148 D CB -1.081 39.694 40.800 -0.040 0.000 1.069 148 D HN 1.084 nan 8.370 nan 0.000 0.430 149 G N -0.476 108.291 108.800 -0.055 0.000 2.180 149 G HA2 -0.391 3.683 3.960 0.189 0.000 0.263 149 G HA3 -0.391 3.683 3.960 0.189 0.000 0.263 149 G C 0.417 175.286 174.900 -0.051 0.000 0.989 149 G CA 0.955 46.024 45.100 -0.052 0.000 0.692 149 G HN 0.572 nan 8.290 nan 0.000 0.526 150 R N -1.254 119.213 120.500 -0.056 0.000 2.803 150 R HA 0.594 5.048 4.340 0.189 0.000 0.276 150 R C -0.089 176.165 176.300 -0.076 0.000 0.978 150 R CA -1.236 54.831 56.100 -0.056 0.000 0.939 150 R CB 1.451 31.725 30.300 -0.044 0.000 1.179 150 R HN 0.176 nan 8.270 nan 0.000 0.472 151 L N 2.345 123.516 121.223 -0.088 0.000 2.601 151 L HA -0.039 4.415 4.340 0.189 0.000 0.277 151 L C -0.034 176.756 176.870 -0.134 0.000 1.219 151 L CA 0.481 55.243 54.840 -0.130 0.000 0.915 151 L CB -0.042 41.911 42.059 -0.176 0.000 1.160 151 L HN 0.459 nan 8.230 nan 0.000 0.494 152 N N 3.656 122.282 118.700 -0.122 0.000 2.448 152 N HA 0.050 4.903 4.740 0.189 0.000 0.250 152 N C 0.839 176.294 175.510 -0.092 0.000 1.136 152 N CA 0.146 53.148 53.050 -0.080 0.000 0.953 152 N CB 0.744 39.201 38.487 -0.051 0.000 1.251 152 N HN 0.527 nan 8.380 nan 0.000 0.502 153 V N -0.191 119.656 119.914 -0.111 0.000 3.141 153 V HA 0.053 4.287 4.120 0.189 0.000 0.265 153 V C 0.644 176.729 176.094 -0.015 0.000 1.126 153 V CA 1.159 63.382 62.300 -0.128 0.000 1.141 153 V CB -0.185 31.611 31.823 -0.045 0.000 0.743 153 V HN 0.351 nan 8.190 nan 0.000 0.492 154 D N -0.908 119.510 120.400 0.030 0.000 2.339 154 D HA 0.072 4.825 4.640 0.189 0.000 0.217 154 D C 0.457 176.848 176.300 0.152 0.000 1.050 154 D CA 0.015 54.057 54.000 0.071 0.000 0.856 154 D CB -0.093 40.741 40.800 0.056 0.000 0.922 154 D HN 0.574 nan 8.370 nan 0.000 0.518 155 Y N 2.537 122.833 120.300 -0.007 0.000 2.650 155 Y HA -0.001 4.663 4.550 0.190 0.000 0.342 155 Y C 1.478 177.383 175.900 0.009 0.000 1.110 155 Y CA -0.697 57.416 58.100 0.021 0.000 1.438 155 Y CB 0.740 39.208 38.460 0.014 0.000 1.181 155 Y HN -0.316 nan 8.280 nan 0.000 0.526 156 K N 4.998 125.423 120.400 0.041 0.000 2.103 156 K HA -0.170 4.264 4.320 0.189 0.000 0.207 156 K C 1.966 178.392 176.600 -0.291 0.000 1.048 156 K CA 1.756 57.989 56.287 -0.091 0.000 0.930 156 K CB -0.413 32.079 32.500 -0.014 0.000 0.716 156 K HN 0.782 nan 8.250 nan 0.000 0.444 157 A N 0.074 122.443 122.820 -0.751 0.000 1.978 157 A HA -0.147 4.286 4.320 0.189 0.000 0.220 157 A C 1.947 179.323 177.584 -0.346 0.000 1.170 157 A CA 1.482 53.127 52.037 -0.654 0.000 0.636 157 A CB -0.524 17.900 19.000 -0.960 0.000 0.810 157 A HN 0.272 nan 8.150 nan 0.000 0.448 158 L N 0.462 121.509 121.223 -0.295 0.000 2.056 158 L HA -0.132 4.321 4.340 0.189 0.000 0.207 158 L C 2.334 179.306 176.870 0.169 0.000 1.078 158 L CA 1.835 56.710 54.840 0.059 0.000 0.749 158 L CB -0.976 41.037 42.059 -0.077 0.000 0.901 158 L HN 0.585 nan 8.230 nan 0.000 0.433 159 N N 0.195 118.937 118.700 0.070 0.000 2.223 159 N HA -0.206 4.647 4.740 0.189 0.000 0.185 159 N C 1.903 177.535 175.510 0.203 0.000 1.016 159 N CA 1.084 54.218 53.050 0.140 0.000 0.863 159 N CB 0.122 38.675 38.487 0.109 0.000 0.983 159 N HN 0.345 nan 8.380 nan 0.000 0.429 160 R N -0.270 120.267 120.500 0.063 0.000 2.189 160 R HA 0.111 4.564 4.340 0.189 0.000 0.218 160 R C 1.781 178.106 176.300 0.042 0.000 1.074 160 R CA 0.588 56.696 56.100 0.012 0.000 0.991 160 R CB 0.063 30.331 30.300 -0.052 0.000 0.883 160 R HN 0.103 nan 8.270 nan 0.000 0.457 161 S N 0.605 116.247 115.700 -0.097 0.000 2.558 161 S HA 0.167 4.750 4.470 0.189 0.000 0.217 161 S C 0.669 174.895 174.600 -0.623 0.000 0.975 161 S CA 0.082 57.930 58.200 -0.586 0.000 0.912 161 S CB 0.245 63.012 63.200 -0.722 0.000 0.776 161 S HN 0.181 nan 8.310 nan 0.000 0.526 162 L N 2.762 123.963 121.223 -0.036 0.000 2.376 162 L HA 0.135 4.588 4.340 0.189 0.000 0.250 162 L C 0.620 177.485 176.870 -0.008 0.000 1.335 162 L CA -0.346 54.499 54.840 0.009 0.000 1.214 162 L CB -0.546 41.526 42.059 0.023 0.000 1.395 162 L HN 0.262 nan 8.230 nan 0.000 0.424 163 Y N -0.039 120.272 120.300 0.018 0.000 2.207 163 Y HA -0.306 4.358 4.550 0.191 0.000 0.287 163 Y C 2.673 178.650 175.900 0.129 0.000 1.156 163 Y CA 1.681 59.782 58.100 0.001 0.000 1.182 163 Y CB -1.013 37.097 38.460 -0.584 0.000 0.979 163 Y HN 0.673 nan 8.280 nan 0.000 0.521 164 H N -1.725 117.529 119.070 0.307 0.000 2.387 164 H HA -0.109 4.560 4.556 0.189 0.000 0.299 164 H C 1.958 177.394 175.328 0.180 0.000 1.099 164 H CA 1.819 58.100 56.048 0.389 0.000 1.315 164 H CB -1.001 28.944 29.762 0.304 0.000 1.380 164 H HN 0.084 nan 8.280 nan 0.000 0.513 165 V N 1.621 121.151 119.914 -0.639 0.000 2.261 165 V HA -0.279 3.955 4.120 0.189 0.000 0.246 165 V C 2.487 178.326 176.094 -0.425 0.000 1.047 165 V CA 2.238 64.155 62.300 -0.638 0.000 1.015 165 V CB -0.608 30.725 31.823 -0.816 0.000 0.642 165 V HN 0.642 nan 8.190 nan 0.000 0.446 166 H N -1.372 117.603 119.070 -0.159 0.000 2.395 166 H HA -0.084 4.586 4.556 0.189 0.000 0.299 166 H C 2.172 177.506 175.328 0.009 0.000 1.070 166 H CA 1.882 57.741 56.048 -0.316 0.000 1.356 166 H CB -0.323 28.823 29.762 -1.026 0.000 1.401 166 H HN 0.351 nan 8.280 nan 0.000 0.524 167 M N 1.440 121.251 119.600 0.352 0.000 2.108 167 M HA -0.192 4.402 4.480 0.189 0.000 0.261 167 M C 2.499 179.076 176.300 0.462 0.000 1.066 167 M CA 1.589 57.254 55.300 0.608 0.000 1.107 167 M CB -0.292 32.737 32.600 0.715 0.000 1.356 167 M HN 0.269 nan 8.290 nan 0.000 0.406 168 Q N -0.603 119.375 119.800 0.297 0.000 2.135 168 Q HA -0.268 4.186 4.340 0.189 0.000 0.204 168 Q C 1.814 177.915 176.000 0.169 0.000 0.981 168 Q CA 2.078 58.002 55.803 0.201 0.000 0.856 168 Q CB -0.487 28.329 28.738 0.130 0.000 0.902 168 Q HN 0.617 nan 8.270 nan 0.000 0.425 169 N N -0.207 118.590 118.700 0.161 0.000 2.166 169 N HA -0.158 4.695 4.740 0.189 0.000 0.186 169 N C 1.021 176.610 175.510 0.133 0.000 1.019 169 N CA 1.682 54.790 53.050 0.097 0.000 0.856 169 N CB -0.347 38.157 38.487 0.028 0.000 0.993 169 N HN 0.387 nan 8.380 nan 0.000 0.426 170 W N 0.558 122.027 121.300 0.283 0.000 2.418 170 W HA 0.174 4.947 4.660 0.188 0.000 0.292 170 W C 1.897 178.668 176.519 0.420 0.000 1.213 170 W CA 0.274 57.877 57.345 0.431 0.000 1.283 170 W CB -0.509 29.204 29.460 0.423 0.000 1.119 170 W HN 0.020 nan 8.180 nan 0.000 0.542 171 L N 0.587 122.089 121.223 0.466 0.000 2.456 171 L HA -0.105 4.349 4.340 0.189 0.000 0.224 171 L C 2.266 179.183 176.870 0.078 0.000 1.148 171 L CA 0.866 55.877 54.840 0.286 0.000 0.825 171 L CB -0.622 41.573 42.059 0.228 0.000 0.937 171 L HN 0.015 nan 8.230 nan 0.000 0.450 172 R N -0.626 119.845 120.500 -0.047 0.000 2.189 172 R HA -0.085 4.368 4.340 0.189 0.000 0.223 172 R C 1.379 177.246 176.300 -0.721 0.000 1.092 172 R CA 1.245 57.098 56.100 -0.412 0.000 0.989 172 R CB -0.127 29.788 30.300 -0.642 0.000 0.876 172 R HN 0.336 nan 8.270 nan 0.000 0.457 173 F N -1.627 118.186 119.950 -0.228 0.000 2.747 173 F HA 0.281 4.921 4.527 0.189 0.000 0.305 173 F C 0.242 175.667 175.800 -0.626 0.000 1.065 173 F CA -0.316 57.323 58.000 -0.601 0.000 1.230 173 F CB 0.562 39.052 39.000 -0.851 0.000 1.027 173 F HN -0.246 nan 8.300 nan 0.000 0.607 174 F N 1.554 121.691 119.950 0.311 0.000 2.551 174 F HA 0.511 5.152 4.527 0.190 0.000 0.316 174 F C -2.366 173.557 175.800 0.205 0.000 1.089 174 F CA -3.155 55.042 58.000 0.327 0.000 0.915 174 F CB 0.977 40.240 39.000 0.437 0.000 1.186 174 F HN -0.335 nan 8.300 nan 0.000 0.456 175 P HA 0.065 nan 4.420 nan 0.000 0.275 175 P C 0.836 178.245 177.300 0.180 0.000 1.228 175 P CA -0.303 62.863 63.100 0.109 0.000 0.786 175 P CB 1.312 32.944 31.700 -0.114 0.000 0.927 176 L N 2.802 124.110 121.223 0.142 0.000 2.051 176 L HA -0.196 4.258 4.340 0.189 0.000 0.214 176 L C 2.179 179.154 176.870 0.176 0.000 1.076 176 L CA 1.939 56.870 54.840 0.151 0.000 0.758 176 L CB -0.514 41.601 42.059 0.095 0.000 0.890 176 L HN 0.285 nan 8.230 nan 0.000 0.433 177 R N -1.221 119.379 120.500 0.166 0.000 2.307 177 R HA -0.011 4.442 4.340 0.189 0.000 0.199 177 R C 1.330 177.941 176.300 0.519 0.000 1.000 177 R CA 0.814 57.069 56.100 0.258 0.000 1.023 177 R CB -0.583 29.834 30.300 0.195 0.000 0.908 177 R HN 0.667 nan 8.270 nan 0.000 0.473 178 H N -0.891 118.374 119.070 0.324 0.000 2.586 178 H HA 0.280 4.953 4.556 0.195 0.000 0.273 178 H C 0.006 175.576 175.328 0.404 0.000 0.997 178 H CA -0.225 56.065 56.048 0.404 0.000 1.177 178 H CB 0.654 30.612 29.762 0.326 0.000 1.471 178 H HN -0.074 nan 8.280 nan 0.000 0.538 179 I N 1.445 122.229 120.570 0.357 0.000 2.390 179 I HA 0.069 4.352 4.170 0.189 0.000 0.283 179 I C -0.405 175.633 176.117 -0.132 0.000 1.016 179 I CA -0.694 60.670 61.300 0.107 0.000 1.151 179 I CB 1.070 39.128 38.000 0.097 0.000 1.293 179 I HN 0.160 nan 8.210 nan 0.000 0.458 180 H N 7.107 125.787 119.070 -0.650 0.000 2.668 180 H HA 0.484 5.156 4.556 0.194 0.000 0.303 180 H C -0.659 174.420 175.328 -0.416 0.000 1.074 180 H CA -0.189 55.354 56.048 -0.842 0.000 1.406 180 H CB 0.814 29.489 29.762 -1.811 0.000 1.442 180 H HN 0.466 nan 8.280 nan 0.000 0.482 181 I N 6.638 126.798 120.570 -0.684 0.000 2.301 181 I HA 0.113 4.397 4.170 0.189 0.000 0.292 181 I C -0.348 175.469 176.117 -0.500 0.000 1.046 181 I CA -0.725 60.325 61.300 -0.416 0.000 1.282 181 I CB 1.062 39.037 38.000 -0.041 0.000 1.409 181 I HN 0.345 nan 8.210 nan 0.000 0.484 182 V N 5.379 125.107 119.914 -0.310 0.000 2.488 182 V HA 0.039 4.272 4.120 0.189 0.000 0.277 182 V C 0.425 176.511 176.094 -0.014 0.000 1.046 182 V CA -0.375 61.852 62.300 -0.123 0.000 0.986 182 V CB 1.221 33.018 31.823 -0.043 0.000 0.989 182 V HN 0.646 nan 8.190 nan 0.000 0.475 183 D N 4.225 124.687 120.400 0.104 0.000 2.359 183 D HA 0.149 4.903 4.640 0.189 0.000 0.250 183 D C 1.240 177.617 176.300 0.128 0.000 1.264 183 D CA 0.478 54.614 54.000 0.227 0.000 0.911 183 D CB 1.469 42.421 40.800 0.253 0.000 1.056 183 D HN 0.631 nan 8.370 nan 0.000 0.499 184 G N 3.677 112.532 108.800 0.092 0.000 2.408 184 G HA2 -0.256 3.817 3.960 0.189 0.000 0.217 184 G HA3 -0.256 3.817 3.960 0.189 0.000 0.217 184 G C 1.193 176.166 174.900 0.121 0.000 1.150 184 G CA 0.277 45.416 45.100 0.066 0.000 0.776 184 G HN 0.428 nan 8.290 nan 0.000 0.542 185 D N 0.683 121.190 120.400 0.179 0.000 2.097 185 D HA -0.066 4.688 4.640 0.189 0.000 0.195 185 D C 2.692 179.079 176.300 0.146 0.000 0.989 185 D CA 0.706 54.816 54.000 0.184 0.000 0.827 185 D CB -0.248 40.700 40.800 0.247 0.000 0.966 185 D HN 0.258 nan 8.370 nan 0.000 0.456 186 R N -0.049 120.528 120.500 0.128 0.000 2.096 186 R HA -0.070 4.383 4.340 0.189 0.000 0.235 186 R C 2.334 178.663 176.300 0.048 0.000 1.127 186 R CA 0.425 56.567 56.100 0.070 0.000 0.968 186 R CB -0.453 29.870 30.300 0.038 0.000 0.861 186 R HN 0.145 nan 8.270 nan 0.000 0.440 187 L N 1.150 122.408 121.223 0.058 0.000 2.042 187 L HA -0.165 4.288 4.340 0.189 0.000 0.210 187 L C 1.997 178.930 176.870 0.105 0.000 1.076 187 L CA 1.624 56.489 54.840 0.042 0.000 0.749 187 L CB -0.167 41.924 42.059 0.053 0.000 0.893 187 L HN 0.116 nan 8.230 nan 0.000 0.432 188 I N -0.840 119.834 120.570 0.175 0.000 2.179 188 I HA -0.309 3.975 4.170 0.189 0.000 0.242 188 I C 2.616 178.900 176.117 0.278 0.000 1.088 188 I CA 1.464 62.937 61.300 0.289 0.000 1.357 188 I CB -0.322 37.863 38.000 0.309 0.000 1.051 188 I HN 0.210 nan 8.210 nan 0.000 0.409 189 R N -0.136 120.467 120.500 0.172 0.000 2.073 189 R HA -0.075 4.378 4.340 0.189 0.000 0.229 189 R C 0.157 176.550 176.300 0.156 0.000 1.120 189 R CA 1.121 57.310 56.100 0.149 0.000 0.967 189 R CB -0.087 30.258 30.300 0.075 0.000 0.862 189 R HN 0.205 nan 8.270 nan 0.000 0.436 190 D N -1.392 119.007 120.400 -0.002 0.000 2.634 190 D HA 0.105 4.858 4.640 0.189 0.000 0.236 190 D C -2.134 173.997 176.300 -0.281 0.000 1.323 190 D CA -1.533 52.357 54.000 -0.184 0.000 0.884 190 D CB 1.240 41.989 40.800 -0.085 0.000 1.496 190 D HN -0.185 nan 8.370 nan 0.000 0.525 191 P HA -0.112 nan 4.420 nan 0.000 0.216 191 P C 1.694 178.699 177.300 -0.491 0.000 1.153 191 P CA 0.386 63.241 63.100 -0.408 0.000 0.848 191 P CB 0.099 31.549 31.700 -0.417 0.000 0.787 192 F N 2.568 121.959 119.950 -0.932 0.000 2.091 192 F HA -0.109 4.529 4.527 0.184 0.000 0.299 192 F C -0.907 174.714 175.800 -0.299 0.000 1.103 192 F CA 1.635 59.188 58.000 -0.745 0.000 1.228 192 F CB -2.008 36.618 39.000 -0.623 0.000 0.984 192 F HN 0.003 nan 8.300 nan 0.000 0.477 193 P HA -0.160 nan 4.420 nan 0.000 0.218 193 P C 1.509 178.637 177.300 -0.286 0.000 1.148 193 P CA 1.717 64.576 63.100 -0.402 0.000 0.822 193 P CB -0.092 31.479 31.700 -0.215 0.000 0.784 194 E N -0.923 119.156 120.200 -0.201 0.000 2.152 194 E HA -0.072 4.391 4.350 0.189 0.000 0.192 194 E C 1.929 178.486 176.600 -0.072 0.000 0.983 194 E CA 0.810 57.155 56.400 -0.091 0.000 0.818 194 E CB -0.487 29.189 29.700 -0.041 0.000 0.758 194 E HN 0.234 nan 8.360 nan 0.000 0.467 195 I N 1.222 121.722 120.570 -0.116 0.000 2.353 195 I HA -0.176 4.107 4.170 0.189 0.000 0.248 195 I C 2.268 178.340 176.117 -0.076 0.000 1.119 195 I CA 0.934 62.223 61.300 -0.018 0.000 1.417 195 I CB -0.983 37.106 38.000 0.147 0.000 1.078 195 I HN 0.123 nan 8.210 nan 0.000 0.421 196 Q N 0.820 120.457 119.800 -0.272 0.000 2.096 196 Q HA -0.221 4.233 4.340 0.189 0.000 0.204 196 Q C 2.169 178.083 176.000 -0.143 0.000 0.982 196 Q CA 1.563 57.209 55.803 -0.262 0.000 0.850 196 Q CB -0.129 28.331 28.738 -0.464 0.000 0.901 196 Q HN 0.498 nan 8.270 nan 0.000 0.422 197 K N 0.046 120.368 120.400 -0.130 0.000 2.097 197 K HA -0.129 4.305 4.320 0.189 0.000 0.206 197 K C 2.118 178.585 176.600 -0.221 0.000 1.049 197 K CA 1.358 57.587 56.287 -0.097 0.000 0.933 197 K CB -0.164 32.349 32.500 0.022 0.000 0.717 197 K HN 0.045 nan 8.250 nan 0.000 0.442 198 V N 2.097 121.901 119.914 -0.183 0.000 2.295 198 V HA -0.246 3.987 4.120 0.189 0.000 0.246 198 V C 2.037 178.094 176.094 -0.062 0.000 1.049 198 V CA 1.826 64.018 62.300 -0.181 0.000 1.024 198 V CB -0.480 31.331 31.823 -0.019 0.000 0.648 198 V HN 0.347 nan 8.190 nan 0.000 0.447 199 E N -0.032 120.147 120.200 -0.035 0.000 2.085 199 E HA -0.298 4.166 4.350 0.189 0.000 0.194 199 E C 2.363 178.937 176.600 -0.044 0.000 0.994 199 E CA 1.502 57.887 56.400 -0.025 0.000 0.801 199 E CB -0.251 29.478 29.700 0.048 0.000 0.743 199 E HN 0.359 nan 8.360 nan 0.000 0.453 200 R N 0.940 121.414 120.500 -0.043 0.000 2.073 200 R HA -0.177 4.276 4.340 0.189 0.000 0.234 200 R C 2.008 178.293 176.300 -0.026 0.000 1.134 200 R CA 1.445 57.525 56.100 -0.033 0.000 0.952 200 R CB -0.850 29.433 30.300 -0.029 0.000 0.850 200 R HN 0.233 nan 8.270 nan 0.000 0.433 201 F N 0.387 120.209 119.950 -0.213 0.000 2.126 201 F HA -0.047 4.599 4.527 0.198 0.000 0.299 201 F C 1.404 177.118 175.800 -0.143 0.000 1.096 201 F CA 1.477 59.353 58.000 -0.206 0.000 1.255 201 F CB -0.111 38.632 39.000 -0.429 0.000 0.997 201 F HN 0.059 nan 8.300 nan 0.000 0.479 202 L N 0.726 121.810 121.223 -0.231 0.000 2.591 202 L HA 0.025 4.478 4.340 0.189 0.000 0.228 202 L C 0.665 177.389 176.870 -0.243 0.000 1.133 202 L CA 0.315 54.959 54.840 -0.325 0.000 0.880 202 L CB -0.516 41.447 42.059 -0.159 0.000 1.033 202 L HN 0.099 nan 8.230 nan 0.000 0.450 203 K N 0.079 120.371 120.400 -0.180 0.000 3.129 203 K HA -0.182 4.252 4.320 0.189 0.000 0.273 203 K C -0.272 176.272 176.600 -0.092 0.000 1.123 203 K CA 0.582 56.799 56.287 -0.118 0.000 0.800 203 K CB -2.239 30.188 32.500 -0.122 0.000 1.238 203 K HN 0.324 nan 8.250 nan 0.000 0.492 204 L N 1.540 122.700 121.223 -0.103 0.000 2.334 204 L HA 0.168 4.621 4.340 0.189 0.000 0.277 204 L C 1.221 178.119 176.870 0.046 0.000 1.075 204 L CA -0.498 54.279 54.840 -0.106 0.000 0.804 204 L CB 1.474 43.323 42.059 -0.351 0.000 1.174 204 L HN 0.249 nan 8.230 nan 0.000 0.438 205 S N 3.062 118.847 115.700 0.142 0.000 2.563 205 S HA 0.125 4.708 4.470 0.189 0.000 0.284 205 S C -2.108 172.639 174.600 0.244 0.000 1.331 205 S CA -1.023 57.275 58.200 0.164 0.000 1.047 205 S CB 0.275 63.552 63.200 0.128 0.000 0.859 205 S HN 0.470 nan 8.310 nan 0.000 0.514 206 P HA 0.108 nan 4.420 nan 0.000 0.238 206 P C 0.129 177.496 177.300 0.111 0.000 1.729 206 P CA -0.058 63.129 63.100 0.144 0.000 1.055 206 P CB 0.172 31.936 31.700 0.108 0.000 1.980 207 Q N 0.365 120.189 119.800 0.040 0.000 2.269 207 Q HA 0.119 4.572 4.340 0.189 0.000 0.201 207 Q C 1.160 177.137 176.000 -0.038 0.000 0.946 207 Q CA 0.420 56.140 55.803 -0.138 0.000 0.877 207 Q CB 0.047 28.449 28.738 -0.559 0.000 0.963 207 Q HN 0.487 nan 8.270 nan 0.000 0.472 208 I N 2.075 122.708 120.570 0.106 0.000 2.634 208 I HA -0.053 4.230 4.170 0.189 0.000 0.284 208 I C -0.095 176.174 176.117 0.253 0.000 1.124 208 I CA 0.099 61.521 61.300 0.203 0.000 1.417 208 I CB 0.523 38.738 38.000 0.358 0.000 1.396 208 I HN 0.014 nan 8.210 nan 0.000 0.571 209 N N 2.844 121.543 118.700 -0.001 0.000 2.265 209 N HA 0.464 5.318 4.740 0.189 0.000 0.300 209 N C 0.491 175.572 175.510 -0.715 0.000 1.148 209 N CA -0.572 52.284 53.050 -0.324 0.000 0.772 209 N CB 1.726 40.117 38.487 -0.160 0.000 1.434 209 N HN 0.638 nan 8.380 nan 0.000 0.481 210 A N 0.422 122.542 122.820 -1.168 0.000 2.032 210 A HA -0.195 4.238 4.320 0.189 0.000 0.221 210 A C 1.936 179.452 177.584 -0.115 0.000 1.165 210 A CA 2.076 53.672 52.037 -0.735 0.000 0.645 210 A CB -0.887 17.848 19.000 -0.442 0.000 0.807 210 A HN 0.704 nan 8.150 nan 0.000 0.453 211 S N -0.367 115.259 115.700 -0.123 0.000 2.555 211 S HA -0.083 4.500 4.470 0.189 0.000 0.230 211 S C 1.131 175.722 174.600 -0.015 0.000 0.978 211 S CA 1.038 59.227 58.200 -0.019 0.000 0.934 211 S CB -0.799 62.377 63.200 -0.041 0.000 0.766 211 S HN 0.672 nan 8.310 nan 0.000 0.533 212 N N 0.117 118.753 118.700 -0.107 0.000 2.521 212 N HA 0.224 5.078 4.740 0.189 0.000 0.188 212 N C -0.859 174.376 175.510 -0.459 0.000 1.146 212 N CA 0.376 53.238 53.050 -0.313 0.000 0.893 212 N CB 0.025 38.204 38.487 -0.513 0.000 0.975 212 N HN 0.425 nan 8.380 nan 0.000 0.451 213 F N 0.107 120.108 119.950 0.084 0.000 2.520 213 F HA 0.393 5.032 4.527 0.186 0.000 0.322 213 F C -0.560 175.456 175.800 0.359 0.000 1.103 213 F CA -1.374 56.723 58.000 0.162 0.000 0.926 213 F CB 1.102 40.122 39.000 0.033 0.000 1.154 213 F HN -0.104 nan 8.300 nan 0.000 0.453 214 Y N 0.562 121.138 120.300 0.459 0.000 2.534 214 Y HA 0.633 5.295 4.550 0.188 0.000 0.345 214 Y C -1.620 174.433 175.900 0.255 0.000 1.031 214 Y CA -2.228 56.096 58.100 0.373 0.000 1.022 214 Y CB 0.985 39.545 38.460 0.168 0.000 1.292 214 Y HN 0.507 nan 8.280 nan 0.000 0.459 215 F N 4.673 124.564 119.950 -0.098 0.000 2.472 215 F HA 0.302 4.942 4.527 0.188 0.000 0.364 215 F C -0.038 175.674 175.800 -0.147 0.000 1.090 215 F CA -0.078 57.625 58.000 -0.494 0.000 1.188 215 F CB 0.440 39.061 39.000 -0.632 0.000 1.105 215 F HN 0.722 nan 8.300 nan 0.000 0.536 216 N N 6.048 124.235 118.700 -0.854 0.000 2.437 216 N HA 0.128 4.981 4.740 0.189 0.000 0.259 216 N C 0.502 175.631 175.510 -0.634 0.000 0.983 216 N CA -0.150 52.625 53.050 -0.459 0.000 0.937 216 N CB 1.189 39.506 38.487 -0.283 0.000 1.122 216 N HN 0.722 nan 8.380 nan 0.000 0.499 217 K N 1.453 121.712 120.400 -0.234 0.000 2.155 217 K HA -0.040 4.393 4.320 0.189 0.000 0.203 217 K C 1.353 177.909 176.600 -0.073 0.000 1.052 217 K CA 1.211 57.459 56.287 -0.066 0.000 0.948 217 K CB 0.214 32.770 32.500 0.093 0.000 0.728 217 K HN 0.488 nan 8.250 nan 0.000 0.448 218 T N 1.205 115.719 114.554 -0.067 0.000 2.737 218 T HA -0.136 4.327 4.350 0.189 0.000 0.265 218 T C 1.814 176.482 174.700 -0.054 0.000 1.038 218 T CA 1.471 63.549 62.100 -0.036 0.000 1.144 218 T CB -0.050 68.811 68.868 -0.013 0.000 0.866 218 T HN 0.092 nan 8.240 nan 0.000 0.434 219 K N 0.701 121.037 120.400 -0.107 0.000 2.097 219 K HA 0.045 4.478 4.320 0.189 0.000 0.205 219 K C 1.444 178.034 176.600 -0.016 0.000 1.050 219 K CA 1.394 57.651 56.287 -0.050 0.000 0.938 219 K CB -0.626 31.823 32.500 -0.085 0.000 0.718 219 K HN 0.373 nan 8.250 nan 0.000 0.442 220 G N -1.174 107.470 108.800 -0.259 0.000 2.143 220 G HA2 -0.236 3.837 3.960 0.189 0.000 0.248 220 G HA3 -0.236 3.837 3.960 0.189 0.000 0.248 220 G C -0.087 174.461 174.900 -0.587 0.000 0.991 220 G CA 0.462 45.376 45.100 -0.309 0.000 0.689 220 G HN 0.228 nan 8.290 nan 0.000 0.522 221 F N -1.807 117.817 119.950 -0.544 0.000 2.626 221 F HA 0.642 5.282 4.527 0.189 0.000 0.311 221 F C 0.341 175.836 175.800 -0.508 0.000 1.088 221 F CA -1.651 56.196 58.000 -0.254 0.000 0.949 221 F CB 0.892 39.843 39.000 -0.082 0.000 1.322 221 F HN 0.008 nan 8.300 nan 0.000 0.461 222 Y N 0.845 121.219 120.300 0.122 0.000 2.578 222 Y HA 0.304 4.969 4.550 0.191 0.000 0.339 222 Y C 0.480 176.299 175.900 -0.135 0.000 1.231 222 Y CA 0.262 58.375 58.100 0.021 0.000 1.461 222 Y CB 0.386 38.979 38.460 0.222 0.000 1.323 222 Y HN 0.442 nan 8.280 nan 0.000 0.590 223 c N 2.990 121.420 118.600 -0.284 0.000 2.913 223 c HA 0.671 5.354 4.570 0.189 0.000 0.322 223 c C -0.421 173.464 174.090 -0.341 0.000 1.292 223 c CA -1.320 54.759 56.329 -0.416 0.000 1.649 223 c CB 1.351 43.434 42.510 -0.711 0.000 2.139 223 c HN 0.627 nan 8.230 nan 0.000 0.475 224 L N 1.505 122.635 121.223 -0.156 0.000 2.325 224 L HA 0.669 5.122 4.340 0.189 0.000 0.278 224 L C -0.016 176.901 176.870 0.079 0.000 1.023 224 L CA -0.382 54.400 54.840 -0.097 0.000 0.811 224 L CB 1.065 43.042 42.059 -0.137 0.000 1.249 224 L HN 0.596 nan 8.230 nan 0.000 0.431 225 R N 1.684 122.202 120.500 0.029 0.000 2.476 225 R HA 0.436 4.889 4.340 0.189 0.000 0.305 225 R C -1.870 174.401 176.300 -0.048 0.000 0.965 225 R CA -0.499 55.639 56.100 0.062 0.000 0.867 225 R CB 1.607 31.975 30.300 0.114 0.000 1.176 225 R HN 0.581 nan 8.270 nan 0.000 0.447 226 D N 1.661 122.037 120.400 -0.040 0.000 2.613 226 D HA 0.063 4.816 4.640 0.189 0.000 0.230 226 D C -0.899 175.375 176.300 -0.044 0.000 1.365 226 D CA 0.085 54.050 54.000 -0.058 0.000 0.976 226 D CB 1.262 42.022 40.800 -0.067 0.000 1.415 226 D HN 0.566 nan 8.370 nan 0.000 0.589 227 S N 2.153 117.825 115.700 -0.047 0.000 3.405 227 S HA -0.043 4.541 4.470 0.189 0.000 0.373 227 S C 1.329 175.908 174.600 -0.035 0.000 0.939 227 S CA 1.396 59.571 58.200 -0.041 0.000 1.295 227 S CB -2.067 61.108 63.200 -0.041 0.000 0.919 227 S HN 1.832 nan 8.310 nan 0.000 0.535 228 G N 0.827 109.605 108.800 -0.037 0.000 2.284 228 G HA2 -0.379 3.694 3.960 0.189 0.000 0.247 228 G HA3 -0.379 3.694 3.960 0.189 0.000 0.247 228 G C 0.053 174.935 174.900 -0.030 0.000 1.012 228 G CA 0.467 45.546 45.100 -0.035 0.000 0.618 228 G HN 1.118 nan 8.290 nan 0.000 0.521 229 R N 1.219 121.706 120.500 -0.022 0.000 2.312 229 R HA 0.545 4.998 4.340 0.189 0.000 0.311 229 R C -1.440 174.867 176.300 0.011 0.000 1.004 229 R CA -0.467 55.628 56.100 -0.008 0.000 0.902 229 R CB 0.550 30.847 30.300 -0.005 0.000 1.073 229 R HN 0.114 nan 8.270 nan 0.000 0.457 230 D N 3.416 123.835 120.400 0.031 0.000 2.308 230 D HA 0.334 5.088 4.640 0.189 0.000 0.242 230 D C -0.843 175.524 176.300 0.112 0.000 1.059 230 D CA -0.326 53.738 54.000 0.107 0.000 0.830 230 D CB 1.343 42.186 40.800 0.071 0.000 1.161 230 D HN 0.509 nan 8.370 nan 0.000 0.494 231 R N 0.742 121.312 120.500 0.117 0.000 2.548 231 R HA 0.691 5.144 4.340 0.189 0.000 0.280 231 R C -1.196 175.096 176.300 -0.013 0.000 1.061 231 R CA -0.693 55.433 56.100 0.043 0.000 0.915 231 R CB 0.165 30.464 30.300 -0.001 0.000 1.210 231 R HN 0.268 nan 8.270 nan 0.000 0.442 232 c N 2.308 120.890 118.600 -0.030 0.000 2.325 232 c HA 0.483 5.167 4.570 0.189 0.000 0.370 232 c C 0.421 174.433 174.090 -0.130 0.000 1.217 232 c CA -0.702 55.576 56.329 -0.085 0.000 2.254 232 c CB 0.638 43.110 42.510 -0.063 0.000 2.282 232 c HN 0.657 nan 8.230 nan 0.000 0.564 233 L N 0.799 121.927 121.223 -0.157 0.000 2.464 233 L HA 0.241 4.694 4.340 0.189 0.000 0.264 233 L C 0.729 177.502 176.870 -0.161 0.000 1.199 233 L CA 0.507 55.208 54.840 -0.232 0.000 0.818 233 L CB -0.236 41.699 42.059 -0.206 0.000 1.102 233 L HN 0.703 nan 8.230 nan 0.000 0.473 234 H N -0.161 118.869 119.070 -0.066 0.000 2.703 234 H HA -0.022 4.648 4.556 0.190 0.000 0.377 234 H C 0.700 175.983 175.328 -0.074 0.000 1.392 234 H CA -0.096 55.918 56.048 -0.057 0.000 1.458 234 H CB 0.629 30.365 29.762 -0.044 0.000 1.529 234 H HN 0.620 nan 8.280 nan 0.000 0.619 235 E N 0.499 120.755 120.200 0.094 0.000 2.086 235 E HA -0.242 4.221 4.350 0.189 0.000 0.200 235 E C 2.147 178.718 176.600 -0.050 0.000 1.012 235 E CA 1.977 58.373 56.400 -0.006 0.000 0.812 235 E CB -0.187 29.497 29.700 -0.028 0.000 0.743 235 E HN 0.588 nan 8.360 nan 0.000 0.453 236 S N -0.585 115.100 115.700 -0.024 0.000 2.469 236 S HA -0.093 4.491 4.470 0.189 0.000 0.238 236 S C 0.451 175.015 174.600 -0.060 0.000 0.998 236 S CA 0.480 58.655 58.200 -0.042 0.000 0.957 236 S CB -0.120 63.077 63.200 -0.004 0.000 0.764 236 S HN -0.031 nan 8.310 nan 0.000 0.514 237 K N 1.729 122.076 120.400 -0.088 0.000 2.263 237 K HA 0.503 4.937 4.320 0.189 0.000 0.272 237 K C 0.415 176.832 176.600 -0.305 0.000 1.033 237 K CA 0.245 56.424 56.287 -0.180 0.000 0.884 237 K CB 0.643 33.023 32.500 -0.201 0.000 1.107 237 K HN 0.395 nan 8.250 nan 0.000 0.460 238 G N 3.322 111.916 108.800 -0.342 0.000 2.467 238 G HA2 -0.211 3.862 3.960 0.189 0.000 0.242 238 G HA3 -0.211 3.862 3.960 0.189 0.000 0.242 238 G C -0.369 174.576 174.900 0.075 0.000 1.127 238 G CA -0.577 44.311 45.100 -0.353 0.000 0.924 238 G HN 0.492 nan 8.290 nan 0.000 0.499 239 R N -0.096 120.446 120.500 0.070 0.000 2.474 239 R HA 0.672 5.125 4.340 0.189 0.000 0.295 239 R C 0.730 177.139 176.300 0.182 0.000 0.980 239 R CA -0.072 56.068 56.100 0.065 0.000 0.934 239 R CB 1.569 31.851 30.300 -0.030 0.000 1.101 239 R HN 0.737 nan 8.270 nan 0.000 0.469 240 A N 3.403 126.318 122.820 0.158 0.000 2.524 240 A HA 0.057 4.490 4.320 0.189 0.000 0.250 240 A C -0.219 177.564 177.584 0.333 0.000 1.078 240 A CA 0.165 52.303 52.037 0.169 0.000 0.761 240 A CB -0.243 18.851 19.000 0.156 0.000 1.012 240 A HN 0.737 nan 8.150 nan 0.000 0.500 241 H N 2.558 121.739 119.070 0.186 0.000 2.607 241 H HA 0.278 4.947 4.556 0.189 0.000 0.367 241 H C -1.705 173.696 175.328 0.120 0.000 1.181 241 H CA -1.437 54.716 56.048 0.176 0.000 1.402 241 H CB 0.313 30.163 29.762 0.145 0.000 1.474 241 H HN 0.589 nan 8.280 nan 0.000 0.596 242 P HA -0.061 nan 4.420 nan 0.000 0.271 242 P C -0.611 176.711 177.300 0.038 0.000 1.218 242 P CA -0.347 62.778 63.100 0.042 0.000 0.780 242 P CB 0.757 32.392 31.700 -0.108 0.000 0.901 243 Q N 1.630 121.438 119.800 0.013 0.000 2.274 243 Q HA 0.171 4.625 4.340 0.189 0.000 0.280 243 Q C -1.390 174.586 176.000 -0.039 0.000 1.047 243 Q CA 0.207 56.011 55.803 0.001 0.000 0.907 243 Q CB 0.366 29.104 28.738 0.001 0.000 1.171 243 Q HN 0.232 nan 8.270 nan 0.000 0.381 244 V N 4.619 124.510 119.914 -0.038 0.000 2.638 244 V HA 0.092 4.325 4.120 0.189 0.000 0.306 244 V C -0.204 175.853 176.094 -0.060 0.000 1.052 244 V CA -0.977 61.281 62.300 -0.069 0.000 0.885 244 V CB 1.735 33.508 31.823 -0.083 0.000 0.999 244 V HN 0.902 nan 8.190 nan 0.000 0.424 245 D N 6.107 126.467 120.400 -0.065 0.000 2.586 245 D HA -0.009 4.745 4.640 0.189 0.000 0.234 245 D C -1.519 174.742 176.300 -0.066 0.000 1.132 245 D CA -0.739 53.227 54.000 -0.056 0.000 0.860 245 D CB 1.841 42.605 40.800 -0.059 0.000 1.159 245 D HN 0.220 nan 8.370 nan 0.000 0.490 246 P HA -0.199 nan 4.420 nan 0.000 0.217 246 P C 1.286 178.546 177.300 -0.067 0.000 1.151 246 P CA 1.635 64.702 63.100 -0.054 0.000 0.849 246 P CB 0.129 31.815 31.700 -0.022 0.000 0.787 247 K N -0.581 119.788 120.400 -0.053 0.000 2.057 247 K HA -0.157 4.277 4.320 0.189 0.000 0.206 247 K C 1.909 178.464 176.600 -0.075 0.000 1.050 247 K CA 1.121 57.378 56.287 -0.050 0.000 0.935 247 K CB -0.648 31.830 32.500 -0.037 0.000 0.715 247 K HN -0.009 nan 8.250 nan 0.000 0.439 248 L N 1.218 122.387 121.223 -0.089 0.000 2.072 248 L HA -0.081 4.373 4.340 0.189 0.000 0.205 248 L C 2.044 178.823 176.870 -0.152 0.000 1.079 248 L CA 1.248 56.024 54.840 -0.107 0.000 0.752 248 L CB -0.652 41.345 42.059 -0.103 0.000 0.906 248 L HN 0.190 nan 8.230 nan 0.000 0.436 249 L N 0.135 121.241 121.223 -0.194 0.000 2.079 249 L HA -0.228 4.225 4.340 0.189 0.000 0.210 249 L C 2.329 178.857 176.870 -0.570 0.000 1.081 249 L CA 1.819 56.444 54.840 -0.358 0.000 0.752 249 L CB -1.163 40.707 42.059 -0.314 0.000 0.896 249 L HN 0.467 nan 8.230 nan 0.000 0.433 250 N N -0.719 117.797 118.700 -0.307 0.000 2.120 250 N HA -0.190 4.663 4.740 0.189 0.000 0.188 250 N C 1.772 177.227 175.510 -0.091 0.000 1.024 250 N CA 1.262 54.214 53.050 -0.162 0.000 0.852 250 N CB 0.025 38.492 38.487 -0.034 0.000 1.003 250 N HN 0.156 nan 8.380 nan 0.000 0.424 251 K N 0.077 120.423 120.400 -0.091 0.000 2.097 251 K HA -0.114 4.319 4.320 0.189 0.000 0.206 251 K C 1.817 178.388 176.600 -0.049 0.000 1.049 251 K CA 0.508 56.761 56.287 -0.056 0.000 0.933 251 K CB -0.564 31.898 32.500 -0.065 0.000 0.717 251 K HN 0.229 nan 8.250 nan 0.000 0.442 252 L N 1.070 122.244 121.223 -0.080 0.000 1.994 252 L HA -0.176 4.277 4.340 0.189 0.000 0.208 252 L C 2.102 179.087 176.870 0.192 0.000 1.071 252 L CA 1.847 56.690 54.840 0.005 0.000 0.745 252 L CB -0.739 41.321 42.059 0.001 0.000 0.892 252 L HN 0.284 nan 8.230 nan 0.000 0.431 253 H N -0.819 118.300 119.070 0.081 0.000 2.319 253 H HA -0.199 4.470 4.556 0.189 0.000 0.297 253 H C 2.063 177.217 175.328 -0.289 0.000 1.097 253 H CA 1.542 57.627 56.048 0.062 0.000 1.285 253 H CB 0.088 29.903 29.762 0.088 0.000 1.368 253 H HN 0.501 nan 8.280 nan 0.000 0.495 254 E N 0.168 120.253 120.200 -0.191 0.000 2.106 254 E HA -0.210 4.253 4.350 0.189 0.000 0.192 254 E C 1.893 178.355 176.600 -0.229 0.000 0.984 254 E CA 0.871 57.042 56.400 -0.381 0.000 0.806 254 E CB -0.155 29.504 29.700 -0.068 0.000 0.750 254 E HN 0.485 nan 8.360 nan 0.000 0.458 255 Y N 0.384 120.533 120.300 -0.252 0.000 2.151 255 Y HA -0.261 4.402 4.550 0.189 0.000 0.284 255 Y C 1.557 177.255 175.900 -0.337 0.000 1.166 255 Y CA 1.537 59.438 58.100 -0.332 0.000 1.163 255 Y CB -0.206 37.947 38.460 -0.510 0.000 0.974 255 Y HN -0.038 nan 8.280 nan 0.000 0.511 256 F N -0.761 119.125 119.950 -0.106 0.000 2.780 256 F HA 0.012 4.653 4.527 0.190 0.000 0.299 256 F C 2.165 177.944 175.800 -0.034 0.000 1.146 256 F CA 0.928 58.850 58.000 -0.131 0.000 1.428 256 F CB -0.704 38.291 39.000 -0.007 0.000 1.115 256 F HN 0.228 nan 8.300 nan 0.000 0.583 257 H N -0.588 118.550 119.070 0.114 0.000 2.321 257 H HA -0.181 4.488 4.556 0.189 0.000 0.300 257 H C 2.259 177.595 175.328 0.013 0.000 1.087 257 H CA 1.475 57.584 56.048 0.101 0.000 1.319 257 H CB 0.041 29.867 29.762 0.106 0.000 1.379 257 H HN 0.289 nan 8.280 nan 0.000 0.501 258 E N 0.228 120.475 120.200 0.079 0.000 2.047 258 E HA -0.111 4.352 4.350 0.189 0.000 0.191 258 E C -0.676 175.870 176.600 -0.091 0.000 0.987 258 E CA 0.789 57.177 56.400 -0.020 0.000 0.799 258 E CB -0.401 29.265 29.700 -0.057 0.000 0.752 258 E HN 0.398 nan 8.360 nan 0.000 0.449 259 P HA -0.115 nan 4.420 nan 0.000 0.218 259 P C 0.692 177.982 177.300 -0.016 0.000 1.148 259 P CA 1.154 64.213 63.100 -0.068 0.000 0.822 259 P CB -0.119 31.634 31.700 0.087 0.000 0.784 260 N N 0.370 119.058 118.700 -0.019 0.000 2.084 260 N HA -0.135 4.718 4.740 0.189 0.000 0.190 260 N C 1.583 176.649 175.510 -0.739 0.000 1.030 260 N CA 1.264 54.158 53.050 -0.261 0.000 0.849 260 N CB -0.640 37.791 38.487 -0.093 0.000 1.012 260 N HN 0.263 nan 8.380 nan 0.000 0.423 261 K N 1.054 121.245 120.400 -0.348 0.000 2.063 261 K HA -0.088 4.345 4.320 0.189 0.000 0.208 261 K C 1.932 178.490 176.600 -0.072 0.000 1.048 261 K CA 1.158 57.361 56.287 -0.141 0.000 0.928 261 K CB -0.103 32.403 32.500 0.009 0.000 0.713 261 K HN 0.206 nan 8.250 nan 0.000 0.442 262 K N 0.125 120.449 120.400 -0.126 0.000 2.063 262 K HA -0.179 4.255 4.320 0.189 0.000 0.208 262 K C 2.002 178.631 176.600 0.047 0.000 1.048 262 K CA 1.500 57.705 56.287 -0.136 0.000 0.928 262 K CB -0.252 31.943 32.500 -0.508 0.000 0.713 262 K HN 0.068 nan 8.250 nan 0.000 0.442 263 F N 0.989 120.921 119.950 -0.029 0.000 2.113 263 F HA -0.177 4.463 4.527 0.188 0.000 0.297 263 F C 1.720 177.689 175.800 0.282 0.000 1.103 263 F CA 1.266 59.375 58.000 0.181 0.000 1.248 263 F CB -0.242 38.911 39.000 0.254 0.000 0.999 263 F HN -0.121 nan 8.300 nan 0.000 0.475 264 F N 1.216 121.228 119.950 0.105 0.000 2.126 264 F HA -0.170 4.470 4.527 0.189 0.000 0.299 264 F C 2.480 178.221 175.800 -0.099 0.000 1.096 264 F CA 1.437 59.409 58.000 -0.046 0.000 1.255 264 F CB -1.515 37.502 39.000 0.029 0.000 0.997 264 F HN 0.144 nan 8.300 nan 0.000 0.479 265 E N -0.329 119.955 120.200 0.140 0.000 2.152 265 E HA -0.170 4.294 4.350 0.189 0.000 0.192 265 E C 2.190 178.802 176.600 0.020 0.000 0.983 265 E CA 0.695 57.131 56.400 0.059 0.000 0.818 265 E CB -0.353 29.375 29.700 0.047 0.000 0.758 265 E HN 0.240 nan 8.360 nan 0.000 0.467 266 L N 0.744 121.976 121.223 0.014 0.000 2.109 266 L HA -0.096 4.357 4.340 0.189 0.000 0.207 266 L C 2.164 179.010 176.870 -0.040 0.000 1.086 266 L CA 1.235 56.084 54.840 0.016 0.000 0.760 266 L CB 0.052 42.167 42.059 0.095 0.000 0.910 266 L HN 0.076 nan 8.230 nan 0.000 0.437 267 V N -3.567 116.254 119.914 -0.155 0.000 3.660 267 V HA 0.497 4.731 4.120 0.189 0.000 0.276 267 V C 1.430 177.458 176.094 -0.110 0.000 1.317 267 V CA 0.342 62.543 62.300 -0.165 0.000 1.097 267 V CB -0.576 31.042 31.823 -0.342 0.000 0.863 267 V HN 0.528 nan 8.190 nan 0.000 0.438 268 G N 1.542 110.289 108.800 -0.089 0.000 2.160 268 G HA2 -0.282 3.791 3.960 0.189 0.000 0.251 268 G HA3 -0.282 3.791 3.960 0.189 0.000 0.251 268 G C 0.203 175.016 174.900 -0.145 0.000 1.008 268 G CA 0.716 45.764 45.100 -0.086 0.000 0.724 268 G HN 1.189 nan 8.290 nan 0.000 0.514 269 R N -1.886 118.494 120.500 -0.200 0.000 2.716 269 R HA 0.759 5.212 4.340 0.189 0.000 0.271 269 R C -0.325 175.652 176.300 -0.538 0.000 1.028 269 R CA -0.268 55.614 56.100 -0.363 0.000 0.883 269 R CB 0.564 30.595 30.300 -0.449 0.000 1.250 269 R HN 0.578 nan 8.270 nan 0.000 0.465 270 T N -1.336 112.709 114.554 -0.848 0.000 2.950 270 T HA 0.727 5.190 4.350 0.189 0.000 0.288 270 T C -0.613 173.227 174.700 -1.434 0.000 1.035 270 T CA -0.632 60.616 62.100 -1.419 0.000 1.028 270 T CB 1.133 69.344 68.868 -1.095 0.000 1.109 270 T HN 0.351 nan 8.240 nan 0.000 0.514 271 F N 0.005 119.102 119.950 -1.422 0.000 2.576 271 F HA 0.415 5.054 4.527 0.187 0.000 0.313 271 F C 0.013 175.299 175.800 -0.857 0.000 1.078 271 F CA -1.148 56.199 58.000 -1.089 0.000 0.921 271 F CB 1.929 39.920 39.000 -1.681 0.000 1.232 271 F HN 0.591 nan 8.300 nan 0.000 0.459 272 D N 2.415 122.607 120.400 -0.346 0.000 2.558 272 D HA 0.093 4.846 4.640 0.189 0.000 0.221 272 D C -1.088 175.281 176.300 0.115 0.000 1.143 272 D CA 0.056 53.986 54.000 -0.117 0.000 1.010 272 D CB -0.037 40.719 40.800 -0.073 0.000 1.068 272 D HN 0.155 nan 8.370 nan 0.000 0.511 273 W N 1.134 122.496 121.300 0.105 0.000 2.576 273 W HA 0.328 5.101 4.660 0.188 0.000 0.360 273 W C 1.005 177.501 176.519 -0.038 0.000 1.109 273 W CA -1.072 56.283 57.345 0.017 0.000 1.237 273 W CB -0.240 29.343 29.460 0.204 0.000 1.369 273 W HN 0.275 nan 8.180 nan 0.000 0.609 274 H N 0.000 119.216 119.070 0.243 0.000 2.539 274 H HA 0.000 4.670 4.556 0.189 0.000 0.296 274 H CA 0.000 56.066 56.048 0.030 0.000 1.023 274 H CB 0.000 29.342 29.762 -0.700 0.000 1.292 274 H HN 0.000 nan 8.280 nan 0.000 0.496