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 2kin_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADPAECSIKV MCRFRPLNEA EILRGDKFIP KFKGEETVVI GQGKPYVFDR DATA SEQUENCE VLPPNTTQEQ VYNACAKQIV KDVLEGYNGT IFAYGQTSSG KTHTMEGKLH DATA SEQUENCE DPQLMGIIPR IAHDIFDHIY SMDENLEFHI KVSYFEIYLD KIRDLLDVSK DATA SEQUENCE TNLAVHEDKN RVPYVKGCTE RFVSSPEEVM DVIDEGKANR HVAVTNMNEH DATA SEQUENCE SSRSHSIFLI NIKQENVETE KKLSGKLYLV DLAGSEKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 D N 2.431 122.840 120.400 0.014 0.000 2.264 3 D HA 0.630 5.269 4.640 -0.002 0.000 0.249 3 D C -1.347 174.971 176.300 0.030 0.000 1.070 3 D CA -0.162 53.849 54.000 0.019 0.000 0.912 3 D CB 0.791 41.601 40.800 0.017 0.000 1.193 3 D HN 0.523 nan 8.370 nan 0.000 0.427 4 P HA 0.530 nan 4.420 nan 0.000 0.277 4 P C -1.445 175.887 177.300 0.053 0.000 1.271 4 P CA -0.684 62.449 63.100 0.055 0.000 0.795 4 P CB 0.902 32.632 31.700 0.049 0.000 1.101 5 A N -0.456 122.404 122.820 0.066 0.000 2.384 5 A HA 0.485 4.804 4.320 -0.002 0.000 0.312 5 A C -0.330 177.265 177.584 0.018 0.000 1.113 5 A CA -0.714 51.348 52.037 0.040 0.000 0.779 5 A CB 1.200 20.228 19.000 0.048 0.000 1.307 5 A HN 0.680 nan 8.150 nan 0.000 0.436 6 E N -0.376 119.825 120.200 0.003 0.000 2.277 6 E HA 0.536 4.885 4.350 -0.002 0.000 0.274 6 E C -0.831 175.753 176.600 -0.028 0.000 1.022 6 E CA -0.531 55.865 56.400 -0.008 0.000 0.853 6 E CB 1.242 30.939 29.700 -0.005 0.000 1.086 6 E HN 1.006 nan 8.360 nan 0.000 0.397 7 C N 1.504 120.782 119.300 -0.037 0.000 2.891 7 C HA 0.642 5.101 4.460 -0.002 0.000 0.342 7 C C -0.516 174.446 174.990 -0.047 0.000 1.126 7 C CA -0.757 58.227 59.018 -0.057 0.000 1.322 7 C CB 0.840 28.519 27.740 -0.102 0.000 1.763 7 C HN 0.618 nan 8.230 nan 0.000 0.491 8 S N 2.348 118.022 115.700 -0.043 0.000 2.632 8 S HA 0.574 5.043 4.470 -0.002 0.000 0.271 8 S C 0.096 174.669 174.600 -0.044 0.000 1.260 8 S CA -0.511 57.669 58.200 -0.033 0.000 1.010 8 S CB 0.695 63.881 63.200 -0.024 0.000 0.965 8 S HN 0.770 nan 8.310 nan 0.000 0.534 9 I N 2.509 123.056 120.570 -0.039 0.000 2.533 9 I HA 0.065 4.234 4.170 -0.002 0.000 0.284 9 I C 0.504 176.584 176.117 -0.061 0.000 1.109 9 I CA -0.162 61.103 61.300 -0.058 0.000 1.412 9 I CB 0.333 38.303 38.000 -0.051 0.000 1.396 9 I HN 0.319 nan 8.210 nan 0.000 0.543 10 K N 5.862 126.213 120.400 -0.083 0.000 2.218 10 K HA 0.487 4.806 4.320 -0.002 0.000 0.276 10 K C -0.692 175.853 176.600 -0.091 0.000 1.022 10 K CA -0.508 55.738 56.287 -0.069 0.000 0.946 10 K CB 1.880 34.333 32.500 -0.077 0.000 1.000 10 K HN 0.280 nan 8.250 nan 0.000 0.468 11 V N 4.094 123.986 119.914 -0.037 0.000 2.482 11 V HA 0.343 4.462 4.120 -0.002 0.000 0.295 11 V C -0.773 175.280 176.094 -0.068 0.000 1.026 11 V CA -0.809 61.448 62.300 -0.071 0.000 0.856 11 V CB 1.449 33.280 31.823 0.013 0.000 1.001 11 V HN 0.672 nan 8.190 nan 0.000 0.424 12 M N 4.675 124.173 119.600 -0.169 0.000 2.383 12 M HA 0.531 5.010 4.480 -0.002 0.000 0.325 12 M C -0.599 175.526 176.300 -0.292 0.000 1.092 12 M CA 0.017 55.225 55.300 -0.154 0.000 0.961 12 M CB 1.766 34.306 32.600 -0.100 0.000 1.672 12 M HN 0.656 nan 8.290 nan 0.000 0.438 13 C N 3.794 122.907 119.300 -0.312 0.000 2.298 13 C HA 0.727 5.186 4.460 -0.002 0.000 0.323 13 C C -0.418 174.447 174.990 -0.209 0.000 1.284 13 C CA -0.555 58.215 59.018 -0.414 0.000 1.577 13 C CB 0.112 27.539 27.740 -0.522 0.000 2.249 13 C HN 0.955 nan 8.230 nan 0.000 0.497 14 R N 4.993 125.343 120.500 -0.251 0.000 2.360 14 R HA 0.518 4.857 4.340 -0.002 0.000 0.318 14 R C -1.698 174.496 176.300 -0.176 0.000 0.950 14 R CA -0.439 55.595 56.100 -0.111 0.000 0.837 14 R CB 0.624 30.891 30.300 -0.055 0.000 1.165 14 R HN 0.685 nan 8.270 nan 0.000 0.458 15 F N 5.139 125.131 119.950 0.070 0.000 2.404 15 F HA 0.326 4.851 4.527 -0.002 0.000 0.358 15 F C 0.884 176.764 175.800 0.133 0.000 1.120 15 F CA -0.308 57.766 58.000 0.124 0.000 1.144 15 F CB 0.978 40.147 39.000 0.281 0.000 1.133 15 F HN 0.462 nan 8.300 nan 0.000 0.495 16 R N 3.660 124.295 120.500 0.224 0.000 2.649 16 R HA 0.577 4.916 4.340 -0.002 0.000 0.270 16 R C -2.716 173.736 176.300 0.253 0.000 1.105 16 R CA -1.702 54.510 56.100 0.186 0.000 1.193 16 R CB -0.600 29.759 30.300 0.099 0.000 1.120 16 R HN 0.240 nan 8.270 nan 0.000 0.561 17 P HA -0.002 nan 4.420 nan 0.000 0.270 17 P C -0.469 176.941 177.300 0.184 0.000 1.223 17 P CA -0.263 62.957 63.100 0.200 0.000 0.785 17 P CB 0.385 32.145 31.700 0.099 0.000 0.923 18 L N 1.822 123.173 121.223 0.213 0.000 2.506 18 L HA 0.035 4.374 4.340 -0.002 0.000 0.281 18 L C 1.530 178.451 176.870 0.085 0.000 1.228 18 L CA 0.308 55.240 54.840 0.155 0.000 0.850 18 L CB -0.266 41.891 42.059 0.163 0.000 1.110 18 L HN 0.561 nan 8.230 nan 0.000 0.496 19 N N 1.203 119.939 118.700 0.059 0.000 2.476 19 N HA 0.137 4.876 4.740 -0.002 0.000 0.287 19 N C 0.235 175.762 175.510 0.028 0.000 1.262 19 N CA -0.904 52.165 53.050 0.032 0.000 0.980 19 N CB 0.949 39.447 38.487 0.018 0.000 1.163 19 N HN 0.555 nan 8.380 nan 0.000 0.592 20 E N 0.072 120.282 120.200 0.016 0.000 2.049 20 E HA -0.261 4.088 4.350 -0.002 0.000 0.198 20 E C 2.050 178.661 176.600 0.017 0.000 1.007 20 E CA 1.882 58.290 56.400 0.014 0.000 0.809 20 E CB -0.355 29.350 29.700 0.008 0.000 0.749 20 E HN 0.697 nan 8.360 nan 0.000 0.450 21 A N 1.368 124.197 122.820 0.015 0.000 1.902 21 A HA -0.260 4.058 4.320 -0.002 0.000 0.217 21 A C 1.960 179.557 177.584 0.021 0.000 1.181 21 A CA 1.739 53.785 52.037 0.016 0.000 0.623 21 A CB -0.507 18.500 19.000 0.013 0.000 0.818 21 A HN 0.195 nan 8.150 nan 0.000 0.443 22 E N -0.326 119.891 120.200 0.027 0.000 2.077 22 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 22 E C 1.864 178.487 176.600 0.039 0.000 0.989 22 E CA 1.317 57.738 56.400 0.035 0.000 0.800 22 E CB -0.284 29.444 29.700 0.046 0.000 0.746 22 E HN 0.701 nan 8.360 nan 0.000 0.452 23 I N 0.508 121.102 120.570 0.040 0.000 2.202 23 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 23 I C 2.417 178.550 176.117 0.027 0.000 1.091 23 I CA 0.596 61.919 61.300 0.038 0.000 1.368 23 I CB -0.047 37.975 38.000 0.036 0.000 1.058 23 I HN 0.108 nan 8.210 nan 0.000 0.410 24 L N 0.859 122.094 121.223 0.021 0.000 2.083 24 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 24 L C 2.550 179.430 176.870 0.017 0.000 1.083 24 L CA 1.619 56.468 54.840 0.017 0.000 0.752 24 L CB -0.398 41.669 42.059 0.013 0.000 0.899 24 L HN 0.090 nan 8.230 nan 0.000 0.433 25 R N -0.509 120.002 120.500 0.018 0.000 2.323 25 R HA 0.017 4.356 4.340 -0.002 0.000 0.198 25 R C 1.212 177.523 176.300 0.020 0.000 0.988 25 R CA 0.741 56.851 56.100 0.017 0.000 1.041 25 R CB -0.211 30.099 30.300 0.016 0.000 0.926 25 R HN 0.526 nan 8.270 nan 0.000 0.476 26 G N 1.166 109.981 108.800 0.024 0.000 2.148 26 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.254 26 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.254 26 G C -0.508 174.412 174.900 0.034 0.000 0.981 26 G CA 0.310 45.426 45.100 0.026 0.000 0.670 26 G HN 0.456 nan 8.290 nan 0.000 0.528 27 D N 1.144 121.566 120.400 0.037 0.000 2.629 27 D HA 0.332 4.971 4.640 -0.002 0.000 0.228 27 D C 1.085 177.421 176.300 0.060 0.000 1.127 27 D CA 0.683 54.707 54.000 0.040 0.000 0.855 27 D CB 0.511 41.336 40.800 0.041 0.000 1.180 27 D HN 0.531 nan 8.370 nan 0.000 0.484 28 K N 1.375 121.805 120.400 0.050 0.000 2.202 28 K HA 0.309 4.628 4.320 -0.002 0.000 0.264 28 K C -0.152 176.506 176.600 0.097 0.000 1.010 28 K CA -0.556 55.774 56.287 0.072 0.000 0.940 28 K CB 0.282 32.806 32.500 0.040 0.000 0.983 28 K HN 0.298 nan 8.250 nan 0.000 0.475 29 F N 3.942 123.879 119.950 -0.021 0.000 2.404 29 F HA 0.182 4.711 4.527 0.004 0.000 0.359 29 F C 1.034 176.783 175.800 -0.085 0.000 1.134 29 F CA -0.808 57.170 58.000 -0.037 0.000 1.160 29 F CB 0.178 39.162 39.000 -0.027 0.000 1.186 29 F HN 0.662 nan 8.300 nan 0.000 0.526 30 I N 3.460 123.775 120.570 -0.425 0.000 2.406 30 I HA 0.214 4.383 4.170 -0.002 0.000 0.249 30 I C -1.609 174.248 176.117 -0.433 0.000 1.122 30 I CA -0.180 60.928 61.300 -0.319 0.000 1.431 30 I CB -1.667 36.207 38.000 -0.210 0.000 1.087 30 I HN 0.268 nan 8.210 nan 0.000 0.424 31 P HA 0.171 nan 4.420 nan 0.000 0.269 31 P C -1.137 175.705 177.300 -0.763 0.000 1.209 31 P CA 0.289 62.873 63.100 -0.859 0.000 0.776 31 P CB 0.491 31.268 31.700 -1.539 0.000 0.876 32 K N 1.978 121.989 120.400 -0.649 0.000 2.376 32 K HA 0.491 4.810 4.320 -0.002 0.000 0.257 32 K C -0.860 175.448 176.600 -0.486 0.000 0.939 32 K CA -0.459 55.531 56.287 -0.495 0.000 0.809 32 K CB 1.097 33.479 32.500 -0.196 0.000 1.121 32 K HN 0.246 nan 8.250 nan 0.000 0.425 33 F N 1.884 121.853 119.950 0.031 0.000 2.399 33 F HA 0.423 4.947 4.527 -0.004 0.000 0.334 33 F C 0.452 176.278 175.800 0.044 0.000 1.097 33 F CA -0.726 57.302 58.000 0.046 0.000 1.076 33 F CB 1.086 40.120 39.000 0.057 0.000 1.162 33 F HN 0.060 nan 8.300 nan 0.000 0.495 34 K N 2.079 122.623 120.400 0.241 0.000 2.545 34 K HA 0.531 4.850 4.320 -0.002 0.000 0.252 34 K C 0.272 176.949 176.600 0.128 0.000 0.948 34 K CA -0.270 56.102 56.287 0.142 0.000 0.827 34 K CB 1.853 34.407 32.500 0.090 0.000 1.128 34 K HN 0.841 nan 8.250 nan 0.000 0.429 35 G N 2.688 111.546 108.800 0.098 0.000 2.601 35 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.261 35 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.261 35 G C 0.401 175.347 174.900 0.077 0.000 1.289 35 G CA 0.002 45.146 45.100 0.072 0.000 0.920 35 G HN 0.720 nan 8.290 nan 0.000 0.571 36 E N 0.545 120.781 120.200 0.060 0.000 2.474 36 E HA 0.095 4.443 4.350 -0.002 0.000 0.194 36 E C 1.634 178.283 176.600 0.082 0.000 1.041 36 E CA 0.775 57.206 56.400 0.052 0.000 0.874 36 E CB 0.328 30.048 29.700 0.033 0.000 0.914 36 E HN 0.660 nan 8.360 nan 0.000 0.498 37 E N -0.117 120.147 120.200 0.106 0.000 2.606 37 E HA 0.099 4.448 4.350 -0.002 0.000 0.224 37 E C -0.210 176.497 176.600 0.180 0.000 0.930 37 E CA 0.151 56.635 56.400 0.139 0.000 1.125 37 E CB 1.368 31.121 29.700 0.088 0.000 1.123 37 E HN -0.087 nan 8.360 nan 0.000 0.522 38 T N 0.932 115.598 114.554 0.187 0.000 2.885 38 T HA 0.492 4.841 4.350 -0.002 0.000 0.285 38 T C -1.071 173.808 174.700 0.297 0.000 1.019 38 T CA -0.547 61.667 62.100 0.190 0.000 1.010 38 T CB 2.667 71.600 68.868 0.109 0.000 1.022 38 T HN -0.107 nan 8.240 nan 0.000 0.466 39 V N 2.674 122.773 119.914 0.309 0.000 2.888 39 V HA 0.776 4.895 4.120 -0.002 0.000 0.309 39 V C -1.605 174.628 176.094 0.232 0.000 1.114 39 V CA -0.503 61.976 62.300 0.298 0.000 0.940 39 V CB 2.039 34.138 31.823 0.460 0.000 1.021 39 V HN 0.744 nan 8.190 nan 0.000 0.426 40 V N 6.975 126.936 119.914 0.079 0.000 2.656 40 V HA 0.601 4.720 4.120 -0.002 0.000 0.307 40 V C -0.774 175.325 176.094 0.008 0.000 1.051 40 V CA -0.611 61.737 62.300 0.079 0.000 0.893 40 V CB 1.829 33.659 31.823 0.011 0.000 0.999 40 V HN 0.730 nan 8.190 nan 0.000 0.426 41 I N 4.107 124.725 120.570 0.080 0.000 2.330 41 I HA 0.682 4.851 4.170 -0.002 0.000 0.289 41 I C 1.094 177.216 176.117 0.008 0.000 1.001 41 I CA 1.089 62.400 61.300 0.017 0.000 1.193 41 I CB 0.872 38.917 38.000 0.076 0.000 1.345 41 I HN 0.905 nan 8.210 nan 0.000 0.461 42 G N 5.625 114.407 108.800 -0.030 0.000 2.690 42 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.334 42 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.334 42 G C 0.675 175.568 174.900 -0.011 0.000 1.250 42 G CA 0.648 45.736 45.100 -0.020 0.000 0.994 42 G HN 0.528 nan 8.290 nan 0.000 0.549 43 Q N 1.497 121.295 119.800 -0.004 0.000 2.220 43 Q HA 0.460 4.799 4.340 -0.002 0.000 0.205 43 Q C 1.360 177.355 176.000 -0.009 0.000 0.865 43 Q CA 0.598 56.396 55.803 -0.008 0.000 0.960 43 Q CB 0.630 29.364 28.738 -0.007 0.000 1.097 43 Q HN 0.834 nan 8.270 nan 0.000 0.493 44 G N 1.054 109.857 108.800 0.004 0.000 2.667 44 G HA2 0.122 4.081 3.960 -0.002 0.000 0.250 44 G HA3 0.122 4.081 3.960 -0.002 0.000 0.250 44 G C -0.212 174.656 174.900 -0.054 0.000 1.212 44 G CA -0.589 44.509 45.100 -0.003 0.000 0.874 44 G HN 0.096 nan 8.290 nan 0.000 0.561 45 K N 0.821 121.146 120.400 -0.125 0.000 2.258 45 K HA 0.219 4.538 4.320 -0.002 0.000 0.264 45 K C -2.538 173.902 176.600 -0.266 0.000 1.007 45 K CA -0.988 55.191 56.287 -0.180 0.000 0.941 45 K CB 0.804 33.183 32.500 -0.201 0.000 0.966 45 K HN 0.064 nan 8.250 nan 0.000 0.480 46 P HA 0.066 nan 4.420 nan 0.000 0.269 46 P C -1.181 175.941 177.300 -0.297 0.000 1.215 46 P CA 0.157 63.174 63.100 -0.139 0.000 0.780 46 P CB 0.065 31.716 31.700 -0.082 0.000 0.898 47 Y N 0.154 120.406 120.300 -0.079 0.000 2.331 47 Y HA 0.415 4.964 4.550 -0.002 0.000 0.338 47 Y C 0.185 175.843 175.900 -0.403 0.000 0.992 47 Y CA -0.645 57.303 58.100 -0.255 0.000 1.121 47 Y CB 1.313 39.679 38.460 -0.156 0.000 1.184 47 Y HN -0.004 nan 8.280 nan 0.000 0.469 48 V N 5.375 125.035 119.914 -0.423 0.000 2.384 48 V HA 0.417 4.536 4.120 -0.002 0.000 0.287 48 V C -0.558 175.230 176.094 -0.510 0.000 1.020 48 V CA -0.852 61.265 62.300 -0.306 0.000 0.850 48 V CB 0.615 32.348 31.823 -0.150 0.000 0.987 48 V HN 0.533 nan 8.190 nan 0.000 0.436 49 F N 1.110 121.113 119.950 0.088 0.000 2.697 49 F HA 0.472 4.998 4.527 -0.002 0.000 0.386 49 F C 1.536 177.350 175.800 0.023 0.000 1.154 49 F CA -0.940 57.089 58.000 0.049 0.000 1.108 49 F CB 0.680 39.709 39.000 0.048 0.000 1.429 49 F HN 0.413 nan 8.300 nan 0.000 0.509 50 D N -0.310 120.222 120.400 0.219 0.000 2.224 50 D HA -0.032 4.607 4.640 -0.002 0.000 0.205 50 D C 0.465 176.821 176.300 0.092 0.000 0.965 50 D CA 1.426 55.486 54.000 0.100 0.000 0.852 50 D CB 0.305 41.130 40.800 0.042 0.000 0.947 50 D HN 0.023 nan 8.370 nan 0.000 0.494 51 R N -0.508 120.069 120.500 0.128 0.000 2.604 51 R HA 0.352 4.691 4.340 -0.002 0.000 0.261 51 R C -1.826 174.550 176.300 0.126 0.000 1.080 51 R CA -0.603 55.552 56.100 0.092 0.000 0.917 51 R CB 1.518 31.834 30.300 0.027 0.000 1.252 51 R HN -0.283 nan 8.270 nan 0.000 0.456 52 V N 4.938 124.931 119.914 0.132 0.000 2.495 52 V HA 0.577 4.696 4.120 -0.002 0.000 0.298 52 V C -0.410 175.697 176.094 0.023 0.000 1.031 52 V CA -0.745 61.653 62.300 0.165 0.000 0.871 52 V CB 1.866 33.879 31.823 0.315 0.000 0.988 52 V HN 0.540 nan 8.190 nan 0.000 0.432 53 L N 7.987 129.220 121.223 0.016 0.000 2.316 53 L HA 0.486 4.825 4.340 -0.002 0.000 0.280 53 L C -2.202 174.624 176.870 -0.073 0.000 1.006 53 L CA -1.594 53.217 54.840 -0.049 0.000 0.836 53 L CB 2.269 44.320 42.059 -0.013 0.000 1.221 53 L HN 0.446 nan 8.230 nan 0.000 0.418 54 P HA 0.185 nan 4.420 nan 0.000 0.274 54 P C -2.330 174.983 177.300 0.020 0.000 1.260 54 P CA -1.334 61.581 63.100 -0.308 0.000 0.793 54 P CB 0.297 31.666 31.700 -0.551 0.000 1.048 55 P HA -0.145 nan 4.420 nan 0.000 0.218 55 P C 0.812 178.158 177.300 0.077 0.000 1.148 55 P CA 1.684 64.885 63.100 0.169 0.000 0.822 55 P CB -0.768 31.065 31.700 0.222 0.000 0.784 56 N N -1.859 116.856 118.700 0.025 0.000 2.413 56 N HA 0.009 4.748 4.740 -0.002 0.000 0.207 56 N C -0.432 175.084 175.510 0.009 0.000 1.206 56 N CA -0.034 53.022 53.050 0.009 0.000 0.832 56 N CB -0.629 37.851 38.487 -0.012 0.000 1.037 56 N HN -0.102 nan 8.380 nan 0.000 0.467 57 T N 0.909 115.475 114.554 0.020 0.000 2.856 57 T HA 0.173 4.522 4.350 -0.002 0.000 0.292 57 T C 0.720 175.443 174.700 0.037 0.000 0.980 57 T CA -0.639 61.472 62.100 0.017 0.000 1.091 57 T CB 1.286 70.161 68.868 0.012 0.000 0.936 57 T HN 0.357 nan 8.240 nan 0.000 0.503 58 T N 1.583 116.155 114.554 0.030 0.000 2.816 58 T HA 0.186 4.535 4.350 -0.002 0.000 0.282 58 T C 1.386 176.105 174.700 0.033 0.000 0.993 58 T CA -0.847 61.276 62.100 0.037 0.000 0.994 58 T CB 0.793 69.676 68.868 0.025 0.000 1.025 58 T HN 0.385 nan 8.240 nan 0.000 0.529 59 Q N 0.318 120.131 119.800 0.021 0.000 2.096 59 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 59 Q C 2.141 178.157 176.000 0.026 0.000 0.982 59 Q CA 2.033 57.830 55.803 -0.010 0.000 0.850 59 Q CB -0.384 28.318 28.738 -0.060 0.000 0.901 59 Q HN 0.987 nan 8.270 nan 0.000 0.422 60 E N 0.664 120.880 120.200 0.027 0.000 2.153 60 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 60 E C 1.838 178.499 176.600 0.100 0.000 0.988 60 E CA 0.896 57.333 56.400 0.061 0.000 0.811 60 E CB 0.144 29.861 29.700 0.028 0.000 0.746 60 E HN 0.408 nan 8.360 nan 0.000 0.466 61 Q N -0.095 119.740 119.800 0.059 0.000 2.119 61 Q HA -0.109 4.230 4.340 -0.002 0.000 0.201 61 Q C 2.332 178.356 176.000 0.039 0.000 0.972 61 Q CA 1.403 57.233 55.803 0.044 0.000 0.847 61 Q CB 0.180 28.931 28.738 0.022 0.000 0.903 61 Q HN 0.204 nan 8.270 nan 0.000 0.433 62 V N 0.274 120.214 119.914 0.042 0.000 2.261 62 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 62 V C 1.938 178.049 176.094 0.029 0.000 1.047 62 V CA 2.048 64.362 62.300 0.023 0.000 1.015 62 V CB -0.724 31.109 31.823 0.016 0.000 0.642 62 V HN 0.388 nan 8.190 nan 0.000 0.446 63 Y N 2.085 122.366 120.300 -0.032 0.000 2.081 63 Y HA -0.293 4.255 4.550 -0.002 0.000 0.280 63 Y C 2.537 178.429 175.900 -0.014 0.000 1.163 63 Y CA 2.235 60.320 58.100 -0.025 0.000 1.135 63 Y CB -0.473 37.974 38.460 -0.021 0.000 0.970 63 Y HN 0.308 nan 8.280 nan 0.000 0.498 64 N N 0.320 119.025 118.700 0.009 0.000 2.149 64 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 64 N C 1.901 177.339 175.510 -0.120 0.000 1.019 64 N CA 1.581 54.591 53.050 -0.067 0.000 0.857 64 N CB -0.766 37.745 38.487 0.040 0.000 0.997 64 N HN 0.548 nan 8.380 nan 0.000 0.426 65 A N -0.400 122.370 122.820 -0.083 0.000 1.970 65 A HA -0.009 4.310 4.320 -0.002 0.000 0.216 65 A C 2.239 179.756 177.584 -0.112 0.000 1.170 65 A CA 0.926 52.917 52.037 -0.077 0.000 0.645 65 A CB -0.298 18.675 19.000 -0.045 0.000 0.816 65 A HN 0.436 nan 8.150 nan 0.000 0.447 66 C N -2.711 116.501 119.300 -0.146 0.000 2.935 66 C HA 0.616 5.075 4.460 -0.002 0.000 0.308 66 C C 2.436 177.302 174.990 -0.206 0.000 1.263 66 C CA 0.338 59.266 59.018 -0.150 0.000 1.738 66 C CB 0.135 27.807 27.740 -0.114 0.000 2.237 66 C HN 0.676 nan 8.230 nan 0.000 0.600 67 A N 0.091 122.694 122.820 -0.362 0.000 2.263 67 A HA 0.169 4.488 4.320 -0.002 0.000 0.200 67 A C 1.856 179.119 177.584 -0.536 0.000 1.428 67 A CA 0.350 52.146 52.037 -0.402 0.000 1.050 67 A CB -0.290 18.517 19.000 -0.321 0.000 1.226 67 A HN 0.364 nan 8.150 nan 0.000 0.501 68 K N 0.135 120.075 120.400 -0.765 0.000 2.032 68 K HA -0.270 4.049 4.320 -0.002 0.000 0.209 68 K C 2.098 178.580 176.600 -0.198 0.000 1.048 68 K CA 2.127 58.113 56.287 -0.501 0.000 0.927 68 K CB -0.078 32.227 32.500 -0.326 0.000 0.712 68 K HN 0.358 nan 8.250 nan 0.000 0.441 69 Q N 0.650 120.346 119.800 -0.173 0.000 2.167 69 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 69 Q C 1.805 177.741 176.000 -0.106 0.000 0.970 69 Q CA 1.381 57.120 55.803 -0.106 0.000 0.855 69 Q CB -0.037 28.645 28.738 -0.093 0.000 0.911 69 Q HN 0.357 nan 8.270 nan 0.000 0.438 70 I N -0.301 120.194 120.570 -0.124 0.000 2.226 70 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 70 I C 2.122 178.188 176.117 -0.084 0.000 1.100 70 I CA 0.877 62.122 61.300 -0.090 0.000 1.374 70 I CB -1.166 36.787 38.000 -0.078 0.000 1.057 70 I HN 0.112 nan 8.210 nan 0.000 0.413 71 V N 1.406 121.251 119.914 -0.116 0.000 2.332 71 V HA -0.286 3.832 4.120 -0.002 0.000 0.248 71 V C 2.534 178.469 176.094 -0.265 0.000 1.055 71 V CA 1.779 63.978 62.300 -0.169 0.000 1.038 71 V CB -0.678 31.052 31.823 -0.154 0.000 0.651 71 V HN 0.433 nan 8.190 nan 0.000 0.450 72 K N -0.268 119.983 120.400 -0.248 0.000 2.057 72 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 72 K C 1.889 178.458 176.600 -0.051 0.000 1.049 72 K CA 1.739 57.914 56.287 -0.187 0.000 0.931 72 K CB -0.400 32.069 32.500 -0.051 0.000 0.714 72 K HN 0.426 nan 8.250 nan 0.000 0.440 73 D N 0.752 121.149 120.400 -0.004 0.000 2.117 73 D HA -0.125 4.513 4.640 -0.002 0.000 0.197 73 D C 1.995 178.395 176.300 0.167 0.000 0.987 73 D CA 0.905 54.979 54.000 0.123 0.000 0.829 73 D CB -0.284 40.538 40.800 0.037 0.000 0.961 73 D HN -0.067 nan 8.370 nan 0.000 0.460 74 V N 0.708 120.654 119.914 0.053 0.000 2.427 74 V HA -0.169 3.950 4.120 -0.002 0.000 0.248 74 V C 2.426 178.521 176.094 0.001 0.000 1.051 74 V CA 1.005 63.325 62.300 0.033 0.000 1.048 74 V CB -0.371 31.447 31.823 -0.009 0.000 0.666 74 V HN 0.197 nan 8.190 nan 0.000 0.456 75 L N -0.207 120.993 121.223 -0.039 0.000 2.551 75 L HA -0.073 4.266 4.340 -0.002 0.000 0.228 75 L C 2.094 178.969 176.870 0.009 0.000 1.153 75 L CA 0.970 55.797 54.840 -0.022 0.000 0.851 75 L CB -0.346 41.670 42.059 -0.072 0.000 0.959 75 L HN 0.431 nan 8.230 nan 0.000 0.451 76 E N -0.515 119.691 120.200 0.010 0.000 2.479 76 E HA 0.128 4.477 4.350 -0.002 0.000 0.193 76 E C 1.259 177.777 176.600 -0.136 0.000 1.049 76 E CA 0.498 56.880 56.400 -0.029 0.000 0.870 76 E CB 0.424 30.131 29.700 0.012 0.000 0.944 76 E HN 0.395 nan 8.360 nan 0.000 0.492 77 G N 0.796 109.536 108.800 -0.100 0.000 2.131 77 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.201 77 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.201 77 G C -0.450 174.343 174.900 -0.178 0.000 1.000 77 G CA -0.474 44.544 45.100 -0.136 0.000 0.680 77 G HN 0.155 nan 8.290 nan 0.000 0.514 78 Y N 0.593 120.888 120.300 -0.009 0.000 2.335 78 Y HA 0.552 5.101 4.550 -0.002 0.000 0.323 78 Y C 0.940 176.843 175.900 0.005 0.000 1.224 78 Y CA -1.026 57.073 58.100 -0.002 0.000 1.241 78 Y CB 0.674 39.131 38.460 -0.005 0.000 1.235 78 Y HN 0.077 nan 8.280 nan 0.000 0.492 79 N N 0.718 119.539 118.700 0.202 0.000 2.518 79 N HA 0.389 5.128 4.740 -0.002 0.000 0.266 79 N C -0.134 175.458 175.510 0.137 0.000 1.196 79 N CA 0.100 53.239 53.050 0.147 0.000 0.947 79 N CB 1.035 39.609 38.487 0.146 0.000 1.098 79 N HN 0.855 nan 8.380 nan 0.000 0.450 80 G N -0.379 108.492 108.800 0.119 0.000 2.682 80 G HA2 0.604 4.563 3.960 -0.002 0.000 0.300 80 G HA3 0.604 4.563 3.960 -0.002 0.000 0.300 80 G C -1.225 173.752 174.900 0.127 0.000 1.391 80 G CA -0.374 44.776 45.100 0.083 0.000 0.990 80 G HN 0.375 nan 8.290 nan 0.000 0.501 81 T N 1.094 115.714 114.554 0.110 0.000 2.952 81 T HA 0.558 4.907 4.350 -0.002 0.000 0.305 81 T C -0.728 174.024 174.700 0.086 0.000 1.064 81 T CA -0.213 61.986 62.100 0.165 0.000 1.008 81 T CB 1.368 70.358 68.868 0.203 0.000 1.078 81 T HN 0.421 nan 8.240 nan 0.000 0.459 82 I N 4.324 124.961 120.570 0.111 0.000 2.447 82 I HA 0.577 4.745 4.170 -0.002 0.000 0.287 82 I C -1.027 175.173 176.117 0.137 0.000 1.023 82 I CA -0.983 60.334 61.300 0.028 0.000 1.083 82 I CB 1.221 39.225 38.000 0.007 0.000 1.245 82 I HN 0.608 nan 8.210 nan 0.000 0.434 83 F N 4.442 124.406 119.950 0.025 0.000 2.563 83 F HA 0.951 5.477 4.527 -0.002 0.000 0.316 83 F C -0.352 175.474 175.800 0.042 0.000 1.076 83 F CA -1.197 56.827 58.000 0.040 0.000 0.921 83 F CB 1.249 40.276 39.000 0.046 0.000 1.209 83 F HN 0.366 nan 8.300 nan 0.000 0.462 84 A N 2.618 125.615 122.820 0.295 0.000 2.305 84 A HA 0.695 5.014 4.320 -0.002 0.000 0.322 84 A C -2.035 175.732 177.584 0.304 0.000 1.187 84 A CA -0.617 51.537 52.037 0.194 0.000 0.825 84 A CB 0.631 19.693 19.000 0.104 0.000 1.164 84 A HN 0.915 nan 8.150 nan 0.000 0.498 85 Y N 0.852 121.218 120.300 0.110 0.000 2.492 85 Y HA 0.625 5.173 4.550 -0.002 0.000 0.346 85 Y C 0.095 175.999 175.900 0.006 0.000 0.997 85 Y CA 0.243 58.407 58.100 0.107 0.000 1.025 85 Y CB 2.104 40.670 38.460 0.176 0.000 1.263 85 Y HN 1.500 nan 8.280 nan 0.000 0.454 86 G N 4.167 112.753 108.800 -0.357 0.000 2.350 86 G HA2 0.222 4.181 3.960 -0.002 0.000 0.305 86 G HA3 0.222 4.181 3.960 -0.002 0.000 0.305 86 G C -1.903 172.873 174.900 -0.206 0.000 1.479 86 G CA -0.790 44.220 45.100 -0.150 0.000 0.949 86 G HN 0.879 nan 8.290 nan 0.000 0.651 87 Q N -0.270 119.454 119.800 -0.126 0.000 2.492 87 Q HA 0.512 4.851 4.340 -0.002 0.000 0.238 87 Q C 0.116 176.065 176.000 -0.084 0.000 1.045 87 Q CA 0.112 55.851 55.803 -0.106 0.000 0.934 87 Q CB 0.287 28.989 28.738 -0.061 0.000 1.276 87 Q HN 0.403 nan 8.270 nan 0.000 0.521 88 T N 2.049 116.558 114.554 -0.075 0.000 2.934 88 T HA 0.012 4.361 4.350 -0.002 0.000 0.306 88 T C 0.375 175.053 174.700 -0.036 0.000 1.042 88 T CA 0.769 62.836 62.100 -0.055 0.000 1.145 88 T CB 0.099 68.937 68.868 -0.049 0.000 0.982 88 T HN 0.791 nan 8.240 nan 0.000 0.544 89 S N 0.634 116.319 115.700 -0.025 0.000 3.228 89 S HA -0.211 4.258 4.470 -0.002 0.000 0.282 89 S C 1.569 176.162 174.600 -0.011 0.000 1.286 89 S CA 0.887 59.079 58.200 -0.013 0.000 1.066 89 S CB -1.865 61.330 63.200 -0.009 0.000 1.277 89 S HN 1.005 nan 8.310 nan 0.000 0.661 90 S N 0.092 115.780 115.700 -0.021 0.000 2.501 90 S HA 0.476 4.945 4.470 -0.002 0.000 0.220 90 S C 1.548 176.144 174.600 -0.008 0.000 0.997 90 S CA 0.840 59.025 58.200 -0.024 0.000 0.919 90 S CB 0.633 63.800 63.200 -0.055 0.000 0.778 90 S HN 1.956 nan 8.310 nan 0.000 0.523 91 G N 1.117 109.923 108.800 0.011 0.000 2.200 91 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.145 91 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.145 91 G C 0.660 175.599 174.900 0.065 0.000 1.021 91 G CA 0.059 45.193 45.100 0.056 0.000 0.720 91 G HN 0.391 nan 8.290 nan 0.000 0.494 92 K N 0.002 120.420 120.400 0.030 0.000 2.026 92 K HA -0.050 4.269 4.320 -0.002 0.000 0.208 92 K C 2.457 179.083 176.600 0.044 0.000 1.048 92 K CA 1.885 58.191 56.287 0.031 0.000 0.929 92 K CB -0.249 32.262 32.500 0.018 0.000 0.713 92 K HN 0.284 nan 8.250 nan 0.000 0.439 93 T N 0.108 114.693 114.554 0.051 0.000 2.857 93 T HA -0.142 4.207 4.350 -0.002 0.000 0.266 93 T C 1.635 176.372 174.700 0.061 0.000 1.048 93 T CA 0.803 62.932 62.100 0.049 0.000 1.139 93 T CB -0.298 68.598 68.868 0.046 0.000 0.874 93 T HN 0.355 nan 8.240 nan 0.000 0.455 94 H N 0.815 119.886 119.070 0.002 0.000 2.319 94 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 94 H C 2.095 177.424 175.328 0.002 0.000 1.097 94 H CA 1.838 57.887 56.048 0.003 0.000 1.285 94 H CB 0.037 29.803 29.762 0.007 0.000 1.368 94 H HN 0.262 nan 8.280 nan 0.000 0.495 95 T N 1.000 115.527 114.554 -0.044 0.000 2.701 95 T HA -0.112 4.237 4.350 -0.002 0.000 0.263 95 T C 2.157 176.811 174.700 -0.077 0.000 1.040 95 T CA 1.356 63.406 62.100 -0.084 0.000 1.147 95 T CB -0.032 68.829 68.868 -0.011 0.000 0.865 95 T HN 0.246 nan 8.240 nan 0.000 0.426 96 M N 0.741 120.320 119.600 -0.035 0.000 2.288 96 M HA 0.137 4.615 4.480 -0.002 0.000 0.266 96 M C 1.825 178.087 176.300 -0.063 0.000 1.072 96 M CA 1.341 56.627 55.300 -0.023 0.000 1.132 96 M CB -0.697 31.911 32.600 0.013 0.000 1.386 96 M HN 0.366 nan 8.290 nan 0.000 0.432 97 E N -0.894 119.262 120.200 -0.074 0.000 2.288 97 E HA 0.323 4.672 4.350 -0.002 0.000 0.200 97 E C 1.217 177.744 176.600 -0.121 0.000 0.880 97 E CA 0.398 56.737 56.400 -0.100 0.000 0.971 97 E CB 0.378 30.042 29.700 -0.060 0.000 0.954 97 E HN 0.415 nan 8.360 nan 0.000 0.489 98 G N 2.544 111.272 108.800 -0.119 0.000 2.547 98 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.271 98 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.271 98 G C -0.472 174.421 174.900 -0.012 0.000 1.209 98 G CA -0.050 44.970 45.100 -0.134 0.000 0.959 98 G HN 0.057 nan 8.290 nan 0.000 0.563 99 K N 1.406 121.803 120.400 -0.005 0.000 2.257 99 K HA 0.463 4.782 4.320 -0.002 0.000 0.270 99 K C 1.742 178.316 176.600 -0.043 0.000 1.098 99 K CA -0.510 55.786 56.287 0.015 0.000 0.943 99 K CB 0.973 33.499 32.500 0.044 0.000 1.316 99 K HN 0.473 nan 8.250 nan 0.000 0.447 100 L N 1.093 122.266 121.223 -0.084 0.000 2.034 100 L HA -0.281 4.058 4.340 -0.002 0.000 0.217 100 L C 1.169 177.805 176.870 -0.391 0.000 1.077 100 L CA 1.868 56.555 54.840 -0.255 0.000 0.769 100 L CB -0.440 41.442 42.059 -0.296 0.000 0.890 100 L HN 0.675 nan 8.230 nan 0.000 0.435 101 H N -2.318 116.730 119.070 -0.037 0.000 2.549 101 H HA 0.121 4.675 4.556 -0.002 0.000 0.279 101 H C 0.005 175.307 175.328 -0.043 0.000 1.018 101 H CA -0.348 55.675 56.048 -0.041 0.000 1.175 101 H CB 0.075 29.820 29.762 -0.028 0.000 1.485 101 H HN 0.129 nan 8.280 nan 0.000 0.543 102 D N 1.627 122.043 120.400 0.025 0.000 2.280 102 D HA 0.020 4.659 4.640 -0.002 0.000 0.243 102 D C -1.585 174.696 176.300 -0.032 0.000 1.129 102 D CA -2.128 51.877 54.000 0.009 0.000 0.848 102 D CB 1.905 42.716 40.800 0.018 0.000 1.107 102 D HN 0.085 nan 8.370 nan 0.000 0.471 103 P HA -0.191 nan 4.420 nan 0.000 0.216 103 P C 1.148 178.411 177.300 -0.062 0.000 1.150 103 P CA 1.248 64.306 63.100 -0.070 0.000 0.837 103 P CB 0.346 32.007 31.700 -0.065 0.000 0.786 104 Q N -0.429 119.350 119.800 -0.034 0.000 2.204 104 Q HA 0.030 4.369 4.340 -0.002 0.000 0.198 104 Q C 1.965 177.955 176.000 -0.017 0.000 0.946 104 Q CA 0.610 56.399 55.803 -0.023 0.000 0.859 104 Q CB -0.234 28.500 28.738 -0.007 0.000 0.946 104 Q HN 0.200 nan 8.270 nan 0.000 0.474 105 L N 1.813 123.031 121.223 -0.008 0.000 2.592 105 L HA 0.229 4.568 4.340 -0.002 0.000 0.227 105 L C 1.018 177.854 176.870 -0.058 0.000 1.127 105 L CA -0.452 54.393 54.840 0.008 0.000 0.884 105 L CB -0.032 42.066 42.059 0.064 0.000 1.065 105 L HN 0.353 nan 8.230 nan 0.000 0.457 106 M N -0.840 118.711 119.600 -0.081 0.000 2.245 106 M HA 0.418 4.896 4.480 -0.002 0.000 0.330 106 M C 0.689 176.898 176.300 -0.153 0.000 1.098 106 M CA 0.250 55.476 55.300 -0.124 0.000 1.172 106 M CB 0.326 32.839 32.600 -0.144 0.000 1.467 106 M HN -0.063 nan 8.290 nan 0.000 0.454 107 G N 1.610 110.310 108.800 -0.167 0.000 2.695 107 G HA2 0.449 4.408 3.960 -0.002 0.000 0.213 107 G HA3 0.449 4.408 3.960 -0.002 0.000 0.213 107 G C 0.570 175.416 174.900 -0.089 0.000 1.406 107 G CA -0.869 44.139 45.100 -0.154 0.000 1.049 107 G HN 0.861 nan 8.290 nan 0.000 0.573 108 I N -0.089 120.463 120.570 -0.029 0.000 2.202 108 I HA -0.099 4.070 4.170 -0.002 0.000 0.242 108 I C 2.695 178.831 176.117 0.032 0.000 1.091 108 I CA 0.877 62.226 61.300 0.081 0.000 1.368 108 I CB -0.200 37.855 38.000 0.091 0.000 1.058 108 I HN 0.324 nan 8.210 nan 0.000 0.410 109 I N 1.116 121.660 120.570 -0.042 0.000 2.127 109 I HA -0.217 3.952 4.170 -0.002 0.000 0.241 109 I C -0.418 175.619 176.117 -0.134 0.000 1.075 109 I CA 1.630 62.870 61.300 -0.099 0.000 1.334 109 I CB -1.821 36.047 38.000 -0.221 0.000 1.040 109 I HN 0.202 nan 8.210 nan 0.000 0.405 110 P HA -0.117 nan 4.420 nan 0.000 0.219 110 P C 1.375 178.594 177.300 -0.135 0.000 1.150 110 P CA 1.483 64.478 63.100 -0.175 0.000 0.814 110 P CB -0.146 31.420 31.700 -0.224 0.000 0.787 111 R N -0.569 119.817 120.500 -0.191 0.000 2.090 111 R HA 0.073 4.412 4.340 -0.002 0.000 0.228 111 R C 2.551 178.705 176.300 -0.244 0.000 1.110 111 R CA 0.880 56.766 56.100 -0.357 0.000 0.973 111 R CB -0.769 29.032 30.300 -0.831 0.000 0.869 111 R HN 0.209 nan 8.270 nan 0.000 0.440 112 I N 0.983 121.542 120.570 -0.018 0.000 2.226 112 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 112 I C 2.611 178.768 176.117 0.066 0.000 1.100 112 I CA 1.178 62.552 61.300 0.123 0.000 1.374 112 I CB -0.443 37.650 38.000 0.154 0.000 1.057 112 I HN 0.197 nan 8.210 nan 0.000 0.413 113 A N -0.138 122.717 122.820 0.057 0.000 1.917 113 A HA -0.312 4.007 4.320 -0.002 0.000 0.219 113 A C 2.327 180.024 177.584 0.189 0.000 1.182 113 A CA 1.951 54.063 52.037 0.125 0.000 0.633 113 A CB -1.072 17.974 19.000 0.076 0.000 0.819 113 A HN 0.526 nan 8.150 nan 0.000 0.448 114 H N -1.404 117.686 119.070 0.033 0.000 2.372 114 H HA -0.104 4.452 4.556 -0.001 0.000 0.301 114 H C 1.662 177.018 175.328 0.047 0.000 1.065 114 H CA 1.641 57.715 56.048 0.044 0.000 1.364 114 H CB 0.038 29.780 29.762 -0.034 0.000 1.406 114 H HN 0.462 nan 8.280 nan 0.000 0.521 115 D N 0.490 120.923 120.400 0.055 0.000 2.183 115 D HA -0.074 4.565 4.640 -0.002 0.000 0.203 115 D C 2.443 178.790 176.300 0.079 0.000 0.969 115 D CA 0.350 54.404 54.000 0.089 0.000 0.842 115 D CB -0.178 40.761 40.800 0.231 0.000 0.957 115 D HN 0.405 nan 8.370 nan 0.000 0.484 116 I N -0.361 120.166 120.570 -0.072 0.000 2.226 116 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 116 I C 1.754 177.557 176.117 -0.524 0.000 1.100 116 I CA 0.780 61.899 61.300 -0.302 0.000 1.374 116 I CB -0.177 37.563 38.000 -0.434 0.000 1.057 116 I HN -0.018 nan 8.210 nan 0.000 0.413 117 F N 0.789 120.514 119.950 -0.375 0.000 2.206 117 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 117 F C 2.272 177.393 175.800 -1.132 0.000 1.090 117 F CA 1.171 58.711 58.000 -0.767 0.000 1.323 117 F CB -0.585 38.043 39.000 -0.619 0.000 1.028 117 F HN 0.077 nan 8.300 nan 0.000 0.492 118 D N -0.899 119.173 120.400 -0.547 0.000 2.117 118 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 118 D C 2.019 178.140 176.300 -0.298 0.000 0.987 118 D CA 1.577 55.349 54.000 -0.380 0.000 0.829 118 D CB -0.513 40.164 40.800 -0.205 0.000 0.961 118 D HN 0.340 nan 8.370 nan 0.000 0.460 119 H N 0.215 119.127 119.070 -0.264 0.000 2.326 119 H HA 0.080 4.635 4.556 -0.002 0.000 0.301 119 H C 2.269 177.464 175.328 -0.222 0.000 1.081 119 H CA 0.719 56.663 56.048 -0.174 0.000 1.334 119 H CB -0.130 29.541 29.762 -0.152 0.000 1.385 119 H HN 0.082 nan 8.280 nan 0.000 0.504 120 I N -0.004 120.401 120.570 -0.275 0.000 2.264 120 I HA -0.322 3.847 4.170 -0.002 0.000 0.248 120 I C 1.503 177.488 176.117 -0.220 0.000 1.111 120 I CA 1.051 62.072 61.300 -0.466 0.000 1.382 120 I CB -0.203 37.272 38.000 -0.875 0.000 1.060 120 I HN 0.312 nan 8.210 nan 0.000 0.418 121 Y N 0.313 120.543 120.300 -0.116 0.000 2.256 121 Y HA -0.165 4.384 4.550 -0.002 0.000 0.288 121 Y C 2.640 178.528 175.900 -0.021 0.000 1.155 121 Y CA 0.658 58.726 58.100 -0.054 0.000 1.203 121 Y CB -1.024 37.416 38.460 -0.033 0.000 0.980 121 Y HN 0.085 nan 8.280 nan 0.000 0.530 122 S N -0.396 115.378 115.700 0.123 0.000 2.605 122 S HA 0.177 4.646 4.470 -0.002 0.000 0.217 122 S C 0.701 175.356 174.600 0.092 0.000 0.958 122 S CA -0.090 58.163 58.200 0.088 0.000 0.919 122 S CB -0.313 62.912 63.200 0.041 0.000 0.780 122 S HN 0.198 nan 8.310 nan 0.000 0.507 123 M N 1.162 120.835 119.600 0.122 0.000 2.245 123 M HA 0.221 4.700 4.480 -0.002 0.000 0.292 123 M C 0.353 176.754 176.300 0.169 0.000 1.176 123 M CA -0.627 54.773 55.300 0.166 0.000 1.035 123 M CB 0.226 32.989 32.600 0.273 0.000 1.440 123 M HN -0.033 nan 8.290 nan 0.000 0.494 124 D N 1.804 122.291 120.400 0.145 0.000 2.583 124 D HA -0.117 4.522 4.640 -0.002 0.000 0.232 124 D C 0.858 177.225 176.300 0.112 0.000 1.128 124 D CA 0.408 54.469 54.000 0.101 0.000 0.859 124 D CB 0.704 41.545 40.800 0.068 0.000 1.169 124 D HN 0.697 nan 8.370 nan 0.000 0.481 125 E N 2.752 123.003 120.200 0.084 0.000 2.265 125 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 125 E C 0.639 177.272 176.600 0.055 0.000 0.996 125 E CA 1.031 57.478 56.400 0.079 0.000 0.832 125 E CB -0.322 29.411 29.700 0.056 0.000 0.756 125 E HN 0.505 nan 8.360 nan 0.000 0.491 126 N N 0.300 119.018 118.700 0.029 0.000 2.521 126 N HA 0.103 4.841 4.740 -0.002 0.000 0.188 126 N C -0.328 175.159 175.510 -0.037 0.000 1.146 126 N CA -0.045 53.005 53.050 0.000 0.000 0.893 126 N CB 0.111 38.593 38.487 -0.008 0.000 0.975 126 N HN 0.142 nan 8.380 nan 0.000 0.451 127 L N 0.723 121.911 121.223 -0.058 0.000 2.307 127 L HA 0.320 4.659 4.340 -0.002 0.000 0.282 127 L C 0.152 176.852 176.870 -0.283 0.000 1.051 127 L CA -0.564 54.130 54.840 -0.243 0.000 0.804 127 L CB 1.414 43.207 42.059 -0.444 0.000 1.197 127 L HN 0.096 nan 8.230 nan 0.000 0.431 128 E N 2.292 122.293 120.200 -0.331 0.000 2.166 128 E HA 0.480 4.829 4.350 -0.002 0.000 0.275 128 E C -1.561 174.845 176.600 -0.323 0.000 0.941 128 E CA -0.539 55.753 56.400 -0.180 0.000 0.784 128 E CB 1.065 30.758 29.700 -0.011 0.000 1.115 128 E HN 0.285 nan 8.360 nan 0.000 0.399 129 F N 2.324 122.255 119.950 -0.031 0.000 2.492 129 F HA 0.419 4.945 4.527 -0.001 0.000 0.327 129 F C -0.362 175.329 175.800 -0.182 0.000 1.079 129 F CA -0.622 57.367 58.000 -0.017 0.000 0.967 129 F CB 1.640 40.637 39.000 -0.005 0.000 1.169 129 F HN 0.516 nan 8.300 nan 0.000 0.472 130 H N 2.638 121.878 119.070 0.284 0.000 3.013 130 H HA 0.551 5.106 4.556 -0.002 0.000 0.326 130 H C -1.272 174.216 175.328 0.266 0.000 0.973 130 H CA -0.406 55.835 56.048 0.321 0.000 1.369 130 H CB 1.295 31.253 29.762 0.326 0.000 1.598 130 H HN 0.369 nan 8.280 nan 0.000 0.518 131 I N 4.145 124.914 120.570 0.331 0.000 2.389 131 I HA 0.283 4.452 4.170 -0.002 0.000 0.288 131 I C -0.558 175.567 176.117 0.014 0.000 0.999 131 I CA -0.570 60.811 61.300 0.136 0.000 1.129 131 I CB 1.269 39.331 38.000 0.103 0.000 1.288 131 I HN 0.428 nan 8.210 nan 0.000 0.444 132 K N 6.230 126.516 120.400 -0.191 0.000 2.316 132 K HA 0.889 5.207 4.320 -0.002 0.000 0.251 132 K C -0.905 175.533 176.600 -0.269 0.000 0.934 132 K CA -0.854 55.193 56.287 -0.400 0.000 0.802 132 K CB 2.686 34.707 32.500 -0.798 0.000 1.171 132 K HN 0.387 nan 8.250 nan 0.000 0.426 133 V N -1.592 118.181 119.914 -0.235 0.000 2.960 133 V HA 0.760 4.879 4.120 -0.002 0.000 0.315 133 V C -0.772 175.171 176.094 -0.253 0.000 1.087 133 V CA -0.541 61.564 62.300 -0.325 0.000 0.982 133 V CB 1.770 33.385 31.823 -0.347 0.000 1.039 133 V HN 0.887 nan 8.190 nan 0.000 0.437 134 S N 1.541 117.039 115.700 -0.336 0.000 2.564 134 S HA 0.785 5.254 4.470 -0.002 0.000 0.274 134 S C -1.863 172.719 174.600 -0.030 0.000 1.124 134 S CA -0.402 57.758 58.200 -0.066 0.000 0.869 134 S CB 1.820 65.077 63.200 0.095 0.000 1.105 134 S HN 1.043 nan 8.310 nan 0.000 0.472 135 Y N 3.083 123.439 120.300 0.094 0.000 2.330 135 Y HA 0.605 5.153 4.550 -0.002 0.000 0.324 135 Y C -1.769 174.280 175.900 0.248 0.000 1.093 135 Y CA -2.109 56.087 58.100 0.160 0.000 1.103 135 Y CB 0.532 39.181 38.460 0.316 0.000 1.183 135 Y HN 0.732 nan 8.280 nan 0.000 0.433 136 F N 2.561 122.682 119.950 0.285 0.000 2.664 136 F HA 0.889 5.415 4.527 -0.001 0.000 0.317 136 F C -1.281 174.582 175.800 0.105 0.000 1.108 136 F CA -1.218 56.847 58.000 0.108 0.000 0.957 136 F CB 1.801 40.867 39.000 0.111 0.000 1.365 136 F HN 0.362 nan 8.300 nan 0.000 0.475 137 E N 0.792 121.187 120.200 0.326 0.000 2.416 137 E HA 0.758 5.107 4.350 -0.002 0.000 0.273 137 E C -1.827 174.966 176.600 0.322 0.000 0.935 137 E CA -1.052 55.483 56.400 0.226 0.000 0.784 137 E CB 3.128 32.896 29.700 0.114 0.000 1.301 137 E HN 0.709 nan 8.360 nan 0.000 0.454 138 I N 1.754 122.497 120.570 0.290 0.000 2.466 138 I HA 0.387 4.556 4.170 -0.002 0.000 0.289 138 I C -1.641 174.619 176.117 0.239 0.000 1.026 138 I CA -1.084 60.391 61.300 0.291 0.000 1.078 138 I CB 1.658 39.861 38.000 0.338 0.000 1.249 138 I HN 0.570 nan 8.210 nan 0.000 0.429 139 Y N 6.902 127.236 120.300 0.057 0.000 2.361 139 Y HA 0.470 5.019 4.550 -0.002 0.000 0.328 139 Y C 0.005 175.914 175.900 0.015 0.000 1.044 139 Y CA -1.127 56.964 58.100 -0.016 0.000 1.085 139 Y CB 1.230 39.707 38.460 0.028 0.000 1.194 139 Y HN 0.515 nan 8.280 nan 0.000 0.438 140 L N 6.259 127.117 121.223 -0.609 0.000 3.660 140 L HA -0.319 4.020 4.340 -0.002 0.000 0.440 140 L C 0.160 176.915 176.870 -0.192 0.000 1.262 140 L CA 1.258 55.818 54.840 -0.467 0.000 0.837 140 L CB -1.012 40.685 42.059 -0.603 0.000 1.689 140 L HN 0.909 nan 8.230 nan 0.000 0.890 141 D N -0.445 119.904 120.400 -0.084 0.000 2.911 141 D HA -0.187 4.452 4.640 -0.002 0.000 0.227 141 D C 0.299 176.597 176.300 -0.004 0.000 1.164 141 D CA 1.715 55.702 54.000 -0.022 0.000 0.782 141 D CB -0.119 40.657 40.800 -0.039 0.000 1.094 141 D HN 0.583 nan 8.370 nan 0.000 0.425 142 K N -0.094 120.318 120.400 0.020 0.000 2.378 142 K HA 0.568 4.887 4.320 -0.002 0.000 0.252 142 K C -0.098 176.560 176.600 0.097 0.000 0.931 142 K CA -0.878 55.436 56.287 0.045 0.000 0.794 142 K CB 1.754 34.282 32.500 0.047 0.000 1.181 142 K HN 0.015 nan 8.250 nan 0.000 0.425 143 I N 2.863 123.473 120.570 0.068 0.000 2.315 143 I HA 0.297 4.466 4.170 -0.002 0.000 0.291 143 I C 0.046 176.213 176.117 0.083 0.000 1.006 143 I CA -0.498 60.855 61.300 0.089 0.000 1.265 143 I CB 1.062 39.045 38.000 -0.029 0.000 1.387 143 I HN 0.368 nan 8.210 nan 0.000 0.475 144 R N 5.001 125.585 120.500 0.140 0.000 2.387 144 R HA 0.233 4.572 4.340 -0.002 0.000 0.314 144 R C -0.749 175.630 176.300 0.131 0.000 0.958 144 R CA -0.698 55.467 56.100 0.108 0.000 0.846 144 R CB 1.217 31.578 30.300 0.102 0.000 1.147 144 R HN 0.513 nan 8.270 nan 0.000 0.447 145 D N 4.674 125.128 120.400 0.090 0.000 2.371 145 D HA 0.011 4.650 4.640 -0.002 0.000 0.256 145 D C 0.858 177.202 176.300 0.074 0.000 1.193 145 D CA 0.054 54.122 54.000 0.113 0.000 0.881 145 D CB 1.056 41.899 40.800 0.072 0.000 1.143 145 D HN 0.626 nan 8.370 nan 0.000 0.473 146 L N 3.588 124.841 121.223 0.050 0.000 2.552 146 L HA 0.006 4.345 4.340 -0.002 0.000 0.227 146 L C 1.757 178.633 176.870 0.009 0.000 1.146 146 L CA 0.287 55.086 54.840 -0.068 0.000 0.858 146 L CB 0.057 41.889 42.059 -0.379 0.000 0.969 146 L HN 0.451 nan 8.230 nan 0.000 0.451 147 L N -1.165 120.108 121.223 0.083 0.000 2.607 147 L HA 0.177 4.516 4.340 -0.002 0.000 0.228 147 L C -0.009 176.906 176.870 0.074 0.000 1.123 147 L CA 0.222 55.124 54.840 0.105 0.000 0.890 147 L CB 0.180 42.326 42.059 0.145 0.000 1.103 147 L HN 0.086 nan 8.230 nan 0.000 0.468 148 D N 0.006 120.441 120.400 0.057 0.000 2.584 148 D HA 0.062 4.700 4.640 -0.002 0.000 0.238 148 D C 0.661 176.980 176.300 0.032 0.000 1.302 148 D CA -0.078 53.947 54.000 0.042 0.000 0.884 148 D CB 1.061 41.886 40.800 0.041 0.000 1.456 148 D HN -0.082 nan 8.370 nan 0.000 0.528 149 V N 1.090 121.017 119.914 0.022 0.000 3.444 149 V HA -0.003 4.116 4.120 -0.002 0.000 0.271 149 V C 1.719 177.820 176.094 0.013 0.000 1.188 149 V CA 1.353 63.661 62.300 0.013 0.000 1.168 149 V CB -0.866 30.955 31.823 -0.004 0.000 0.810 149 V HN 0.419 nan 8.190 nan 0.000 0.500 150 S N -0.591 115.118 115.700 0.015 0.000 2.489 150 S HA 0.071 4.540 4.470 -0.002 0.000 0.228 150 S C 0.905 175.514 174.600 0.015 0.000 0.995 150 S CA 0.165 58.374 58.200 0.014 0.000 0.934 150 S CB -0.349 62.859 63.200 0.014 0.000 0.771 150 S HN 0.583 nan 8.310 nan 0.000 0.522 151 K N 3.127 123.538 120.400 0.018 0.000 2.266 151 K HA 0.281 4.600 4.320 -0.002 0.000 0.274 151 K C 0.401 177.014 176.600 0.022 0.000 1.090 151 K CA 0.118 56.413 56.287 0.014 0.000 0.925 151 K CB 0.842 33.347 32.500 0.009 0.000 1.225 151 K HN 0.455 nan 8.250 nan 0.000 0.458 152 T N -1.577 112.992 114.554 0.024 0.000 3.085 152 T HA 0.131 4.480 4.350 -0.002 0.000 0.264 152 T C 0.404 175.127 174.700 0.039 0.000 1.019 152 T CA -0.306 61.818 62.100 0.040 0.000 0.910 152 T CB -0.152 68.742 68.868 0.045 0.000 1.059 152 T HN 0.283 nan 8.240 nan 0.000 0.542 153 N N 0.942 119.653 118.700 0.017 0.000 2.636 153 N HA 0.292 5.031 4.740 -0.002 0.000 0.287 153 N C -0.760 174.741 175.510 -0.015 0.000 1.817 153 N CA -0.412 52.643 53.050 0.008 0.000 0.842 153 N CB -0.067 38.426 38.487 0.010 0.000 1.353 153 N HN 0.342 nan 8.380 nan 0.000 0.500 154 L N 0.801 122.003 121.223 -0.035 0.000 2.483 154 L HA 0.366 4.705 4.340 -0.002 0.000 0.276 154 L C 0.972 177.796 176.870 -0.076 0.000 1.213 154 L CA -0.228 54.568 54.840 -0.074 0.000 0.843 154 L CB 0.530 42.511 42.059 -0.130 0.000 1.107 154 L HN 0.273 nan 8.230 nan 0.000 0.487 155 A N 3.393 126.176 122.820 -0.062 0.000 2.279 155 A HA 0.626 4.945 4.320 -0.002 0.000 0.303 155 A C -0.486 177.071 177.584 -0.044 0.000 1.108 155 A CA -0.506 51.523 52.037 -0.013 0.000 0.830 155 A CB 1.192 20.269 19.000 0.128 0.000 1.106 155 A HN 0.410 nan 8.150 nan 0.000 0.493 156 V N 2.315 122.196 119.914 -0.055 0.000 2.407 156 V HA 0.370 4.489 4.120 -0.002 0.000 0.278 156 V C -0.171 175.864 176.094 -0.098 0.000 1.037 156 V CA -0.122 62.111 62.300 -0.112 0.000 0.900 156 V CB 0.602 32.360 31.823 -0.109 0.000 0.983 156 V HN 0.996 nan 8.190 nan 0.000 0.459 157 H N 1.879 120.716 119.070 -0.388 0.000 2.915 157 H HA 0.641 5.195 4.556 -0.002 0.000 0.298 157 H C -0.419 174.858 175.328 -0.085 0.000 1.516 157 H CA -0.900 54.993 56.048 -0.258 0.000 1.480 157 H CB 1.045 30.621 29.762 -0.310 0.000 1.847 157 H HN 0.601 nan 8.280 nan 0.000 0.806 158 E N 0.879 121.221 120.200 0.237 0.000 2.199 158 E HA 0.196 4.545 4.350 -0.002 0.000 0.269 158 E C -0.768 176.076 176.600 0.408 0.000 0.899 158 E CA -0.873 55.703 56.400 0.294 0.000 0.772 158 E CB 1.859 31.638 29.700 0.131 0.000 1.155 158 E HN 0.596 nan 8.360 nan 0.000 0.408 159 D N 1.617 122.194 120.400 0.296 0.000 2.325 159 D HA -0.081 4.558 4.640 -0.002 0.000 0.262 159 D C 0.997 177.309 176.300 0.020 0.000 1.263 159 D CA -0.201 53.795 54.000 -0.006 0.000 1.020 159 D CB 0.485 41.155 40.800 -0.217 0.000 1.117 159 D HN 0.441 nan 8.370 nan 0.000 0.545 160 K N -1.075 119.304 120.400 -0.035 0.000 2.365 160 K HA -0.047 4.272 4.320 -0.002 0.000 0.199 160 K C 0.331 176.931 176.600 -0.001 0.000 1.045 160 K CA 0.658 56.938 56.287 -0.012 0.000 0.962 160 K CB -0.283 32.200 32.500 -0.029 0.000 0.759 160 K HN 0.197 nan 8.250 nan 0.000 0.469 161 N N 1.434 120.134 118.700 0.001 0.000 2.235 161 N HA 0.089 4.828 4.740 -0.002 0.000 0.209 161 N C -0.628 174.900 175.510 0.029 0.000 1.122 161 N CA -0.006 53.051 53.050 0.012 0.000 0.845 161 N CB 0.437 38.929 38.487 0.008 0.000 1.004 161 N HN 0.204 nan 8.380 nan 0.000 0.499 162 R N -0.417 120.108 120.500 0.041 0.000 3.651 162 R HA -0.110 4.229 4.340 -0.002 0.000 0.292 162 R C -0.926 175.413 176.300 0.066 0.000 1.161 162 R CA 0.245 56.377 56.100 0.053 0.000 0.787 162 R CB -2.172 28.149 30.300 0.035 0.000 1.249 162 R HN -0.056 nan 8.270 nan 0.000 0.476 163 V N 1.127 121.093 119.914 0.087 0.000 2.435 163 V HA 0.323 4.441 4.120 -0.002 0.000 0.290 163 V C -1.819 174.384 176.094 0.183 0.000 1.030 163 V CA -2.050 60.314 62.300 0.107 0.000 0.881 163 V CB 1.925 33.806 31.823 0.097 0.000 0.983 163 V HN -0.056 nan 8.190 nan 0.000 0.445 164 P HA 0.229 nan 4.420 nan 0.000 0.267 164 P C -1.397 176.076 177.300 0.289 0.000 1.200 164 P CA 0.278 63.475 63.100 0.163 0.000 0.772 164 P CB 0.161 31.893 31.700 0.054 0.000 0.855 165 Y N -0.821 119.524 120.300 0.074 0.000 2.656 165 Y HA 0.576 5.124 4.550 -0.002 0.000 0.334 165 Y C -1.539 174.375 175.900 0.023 0.000 1.179 165 Y CA -1.741 56.414 58.100 0.091 0.000 1.050 165 Y CB 0.272 38.786 38.460 0.090 0.000 1.308 165 Y HN 0.028 nan 8.280 nan 0.000 0.456 166 V N 3.399 123.237 119.914 -0.126 0.000 2.455 166 V HA 0.247 4.366 4.120 -0.002 0.000 0.273 166 V C 0.158 176.037 176.094 -0.359 0.000 1.045 166 V CA -0.606 61.481 62.300 -0.355 0.000 0.976 166 V CB 0.787 32.235 31.823 -0.625 0.000 0.993 166 V HN 0.722 nan 8.190 nan 0.000 0.475 167 K N 3.216 123.332 120.400 -0.473 0.000 2.143 167 K HA 0.521 4.840 4.320 -0.002 0.000 0.272 167 K C 1.028 177.504 176.600 -0.207 0.000 1.001 167 K CA 0.534 56.583 56.287 -0.397 0.000 0.915 167 K CB 1.137 33.240 32.500 -0.661 0.000 1.047 167 K HN 0.973 nan 8.250 nan 0.000 0.458 168 G N 2.287 111.025 108.800 -0.103 0.000 2.143 168 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.249 168 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.249 168 G C 0.133 175.008 174.900 -0.041 0.000 0.981 168 G CA 0.084 45.144 45.100 -0.068 0.000 0.665 168 G HN 0.664 nan 8.290 nan 0.000 0.528 169 C N 1.878 121.155 119.300 -0.039 0.000 2.536 169 C HA 0.632 5.091 4.460 -0.002 0.000 0.396 169 C C 1.498 176.506 174.990 0.029 0.000 1.279 169 C CA 0.475 59.486 59.018 -0.012 0.000 2.148 169 C CB -0.219 27.505 27.740 -0.027 0.000 2.584 169 C HN 0.562 nan 8.230 nan 0.000 0.579 170 T N 5.179 119.765 114.554 0.053 0.000 2.928 170 T HA 0.130 4.479 4.350 -0.002 0.000 0.305 170 T C -0.317 174.409 174.700 0.044 0.000 1.035 170 T CA 0.501 62.635 62.100 0.057 0.000 1.145 170 T CB 0.115 69.029 68.868 0.078 0.000 0.963 170 T HN 0.720 nan 8.240 nan 0.000 0.545 171 E N 2.227 122.435 120.200 0.012 0.000 2.210 171 E HA 0.395 4.744 4.350 -0.002 0.000 0.266 171 E C -0.379 176.188 176.600 -0.056 0.000 0.883 171 E CA -0.985 55.379 56.400 -0.060 0.000 0.761 171 E CB 1.520 31.136 29.700 -0.140 0.000 1.156 171 E HN 0.294 nan 8.360 nan 0.000 0.412 172 R N 2.630 123.086 120.500 -0.075 0.000 2.437 172 R HA 0.368 4.707 4.340 -0.002 0.000 0.310 172 R C -0.779 175.492 176.300 -0.048 0.000 0.955 172 R CA -0.772 55.335 56.100 0.012 0.000 0.851 172 R CB 1.023 31.372 30.300 0.082 0.000 1.161 172 R HN 0.427 nan 8.270 nan 0.000 0.446 173 F N 2.140 122.139 119.950 0.081 0.000 2.443 173 F HA 0.201 4.727 4.527 -0.002 0.000 0.353 173 F C 0.936 176.798 175.800 0.104 0.000 1.101 173 F CA -0.089 57.970 58.000 0.098 0.000 1.226 173 F CB 1.072 40.135 39.000 0.106 0.000 1.140 173 F HN 0.169 nan 8.300 nan 0.000 0.557 174 V N -0.387 119.699 119.914 0.287 0.000 2.876 174 V HA 0.636 4.755 4.120 -0.002 0.000 0.312 174 V C -0.383 175.876 176.094 0.274 0.000 1.085 174 V CA -0.648 61.791 62.300 0.232 0.000 0.945 174 V CB 1.864 33.822 31.823 0.225 0.000 1.017 174 V HN 0.663 nan 8.190 nan 0.000 0.428 175 S N 1.198 116.946 115.700 0.081 0.000 2.900 175 S HA 0.479 4.948 4.470 -0.002 0.000 0.253 175 S C 0.236 174.506 174.600 -0.551 0.000 1.029 175 S CA 0.350 58.547 58.200 -0.005 0.000 1.096 175 S CB 0.122 63.341 63.200 0.032 0.000 1.067 175 S HN 1.452 nan 8.310 nan 0.000 0.610 176 S N 0.031 115.222 115.700 -0.848 0.000 2.588 176 S HA 0.538 5.007 4.470 -0.002 0.000 0.269 176 S C -3.031 171.103 174.600 -0.778 0.000 1.157 176 S CA -1.059 56.505 58.200 -1.061 0.000 0.824 176 S CB 1.305 64.284 63.200 -0.370 0.000 1.126 176 S HN -0.172 nan 8.310 nan 0.000 0.464 177 P HA -0.011 nan 4.420 nan 0.000 0.217 177 P C 0.906 178.209 177.300 0.005 0.000 1.150 177 P CA 1.355 64.444 63.100 -0.018 0.000 0.832 177 P CB -0.040 31.735 31.700 0.124 0.000 0.787 178 E N 0.054 120.242 120.200 -0.019 0.000 2.118 178 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 178 E C 1.920 178.534 176.600 0.024 0.000 0.992 178 E CA 1.166 57.578 56.400 0.020 0.000 0.804 178 E CB -0.754 28.953 29.700 0.012 0.000 0.741 178 E HN 0.433 nan 8.360 nan 0.000 0.458 179 E N 0.106 120.301 120.200 -0.008 0.000 2.150 179 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 179 E C 2.036 178.691 176.600 0.092 0.000 0.985 179 E CA 0.956 57.380 56.400 0.039 0.000 0.814 179 E CB 0.066 29.779 29.700 0.022 0.000 0.752 179 E HN 0.096 nan 8.360 nan 0.000 0.466 180 V N 1.210 121.189 119.914 0.108 0.000 2.270 180 V HA -0.272 3.847 4.120 -0.002 0.000 0.245 180 V C 2.266 178.411 176.094 0.085 0.000 1.043 180 V CA 1.400 63.805 62.300 0.175 0.000 1.014 180 V CB -0.331 31.622 31.823 0.218 0.000 0.645 180 V HN 0.322 nan 8.190 nan 0.000 0.447 181 M N -0.192 119.427 119.600 0.031 0.000 2.202 181 M HA -0.155 4.324 4.480 -0.002 0.000 0.262 181 M C 1.888 178.233 176.300 0.075 0.000 1.063 181 M CA 1.365 56.663 55.300 -0.004 0.000 1.097 181 M CB -1.499 31.120 32.600 0.031 0.000 1.382 181 M HN 0.365 nan 8.290 nan 0.000 0.413 182 D N 0.084 120.543 120.400 0.098 0.000 2.149 182 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 182 D C 2.268 178.644 176.300 0.126 0.000 0.990 182 D CA 1.084 55.148 54.000 0.107 0.000 0.839 182 D CB -0.192 40.661 40.800 0.088 0.000 0.948 182 D HN 0.194 nan 8.370 nan 0.000 0.460 183 V N 1.204 121.207 119.914 0.148 0.000 2.358 183 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 183 V C 2.544 178.791 176.094 0.255 0.000 1.047 183 V CA 1.037 63.470 62.300 0.222 0.000 1.035 183 V CB -0.343 31.659 31.823 0.298 0.000 0.658 183 V HN 0.172 nan 8.190 nan 0.000 0.452 184 I N 0.190 120.804 120.570 0.073 0.000 2.163 184 I HA -0.247 3.922 4.170 -0.002 0.000 0.243 184 I C 2.319 178.540 176.117 0.174 0.000 1.085 184 I CA 1.695 62.982 61.300 -0.022 0.000 1.347 184 I CB -0.560 37.233 38.000 -0.344 0.000 1.044 184 I HN 0.307 nan 8.210 nan 0.000 0.408 185 D N 0.517 120.998 120.400 0.135 0.000 2.117 185 D HA -0.232 4.407 4.640 -0.002 0.000 0.197 185 D C 2.004 178.397 176.300 0.155 0.000 0.987 185 D CA 1.285 55.379 54.000 0.156 0.000 0.829 185 D CB -0.257 40.633 40.800 0.150 0.000 0.961 185 D HN 0.444 nan 8.370 nan 0.000 0.460 186 E N 0.257 120.554 120.200 0.162 0.000 2.058 186 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 186 E C 2.135 178.825 176.600 0.151 0.000 0.997 186 E CA 1.459 57.946 56.400 0.146 0.000 0.801 186 E CB -0.272 29.514 29.700 0.144 0.000 0.746 186 E HN 0.252 nan 8.360 nan 0.000 0.450 187 G N 0.985 109.925 108.800 0.233 0.000 2.403 187 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 187 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 187 G C 1.548 176.459 174.900 0.017 0.000 1.154 187 G CA 0.480 45.625 45.100 0.076 0.000 0.784 187 G HN 0.079 nan 8.290 nan 0.000 0.538 188 K N 1.083 121.581 120.400 0.164 0.000 2.074 188 K HA -0.078 4.241 4.320 -0.002 0.000 0.209 188 K C 2.835 179.520 176.600 0.142 0.000 1.048 188 K CA 1.346 57.707 56.287 0.124 0.000 0.926 188 K CB -0.691 31.909 32.500 0.167 0.000 0.713 188 K HN 0.288 nan 8.250 nan 0.000 0.444 189 A N 2.069 124.975 122.820 0.143 0.000 1.898 189 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 189 A C 1.926 179.587 177.584 0.129 0.000 1.181 189 A CA 1.468 53.597 52.037 0.152 0.000 0.620 189 A CB -0.410 18.642 19.000 0.087 0.000 0.819 189 A HN 0.265 nan 8.150 nan 0.000 0.442 190 N N -0.346 118.392 118.700 0.065 0.000 2.223 190 N HA -0.145 4.594 4.740 -0.002 0.000 0.185 190 N C 1.722 177.222 175.510 -0.016 0.000 1.016 190 N CA 1.264 54.328 53.050 0.025 0.000 0.863 190 N CB -0.460 38.033 38.487 0.010 0.000 0.983 190 N HN 0.604 nan 8.380 nan 0.000 0.429 191 R N 0.066 120.530 120.500 -0.060 0.000 2.152 191 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 191 R C 1.441 177.596 176.300 -0.242 0.000 1.117 191 R CA 1.219 57.220 56.100 -0.166 0.000 0.981 191 R CB -0.131 30.047 30.300 -0.202 0.000 0.870 191 R HN 0.392 nan 8.270 nan 0.000 0.451 192 H N -0.986 118.024 119.070 -0.100 0.000 2.489 192 H HA 0.006 4.561 4.556 -0.002 0.000 0.293 192 H C 0.198 175.453 175.328 -0.121 0.000 1.066 192 H CA 0.648 56.628 56.048 -0.113 0.000 1.305 192 H CB 0.144 29.867 29.762 -0.064 0.000 1.386 192 H HN -0.074 nan 8.280 nan 0.000 0.551 193 V N 1.005 120.920 119.914 0.002 0.000 2.557 193 V HA -0.006 4.113 4.120 -0.002 0.000 0.301 193 V C 1.255 177.301 176.094 -0.080 0.000 1.026 193 V CA 0.535 62.819 62.300 -0.028 0.000 1.137 193 V CB 0.021 31.834 31.823 -0.018 0.000 0.917 193 V HN 0.673 nan 8.190 nan 0.000 0.484 194 A N 3.652 126.433 122.820 -0.066 0.000 2.829 194 A HA -0.148 4.171 4.320 -0.002 0.000 0.267 194 A C 0.255 177.752 177.584 -0.146 0.000 1.370 194 A CA 1.083 53.071 52.037 -0.081 0.000 0.900 194 A CB -1.951 17.013 19.000 -0.060 0.000 1.044 194 A HN 0.930 nan 8.150 nan 0.000 0.691 195 V N 0.777 120.574 119.914 -0.195 0.000 2.398 195 V HA 0.491 4.610 4.120 -0.002 0.000 0.286 195 V C 1.478 177.487 176.094 -0.142 0.000 1.026 195 V CA 0.406 62.532 62.300 -0.290 0.000 0.868 195 V CB 1.508 33.016 31.823 -0.524 0.000 0.982 195 V HN 0.934 nan 8.190 nan 0.000 0.443 196 T N 0.041 114.532 114.554 -0.105 0.000 3.086 196 T HA 0.178 4.527 4.350 -0.002 0.000 0.250 196 T C 0.543 175.229 174.700 -0.023 0.000 1.074 196 T CA -0.051 62.023 62.100 -0.044 0.000 0.988 196 T CB -0.149 68.702 68.868 -0.028 0.000 0.988 196 T HN 0.498 nan 8.240 nan 0.000 0.530 197 N N 0.228 118.909 118.700 -0.032 0.000 2.875 197 N HA 0.164 4.903 4.740 -0.002 0.000 0.253 197 N C 0.137 175.648 175.510 0.001 0.000 1.296 197 N CA -0.230 52.819 53.050 -0.001 0.000 0.816 197 N CB 1.563 40.054 38.487 0.008 0.000 1.504 197 N HN 0.030 nan 8.380 nan 0.000 0.582 198 M N 2.705 122.309 119.600 0.007 0.000 2.159 198 M HA 0.071 4.550 4.480 -0.002 0.000 0.263 198 M C 1.491 177.803 176.300 0.020 0.000 1.063 198 M CA 1.637 56.930 55.300 -0.012 0.000 1.110 198 M CB -0.560 32.022 32.600 -0.030 0.000 1.374 198 M HN 0.471 nan 8.290 nan 0.000 0.411 199 N N 0.004 118.719 118.700 0.025 0.000 2.069 199 N HA -0.177 4.562 4.740 -0.002 0.000 0.191 199 N C 1.513 177.025 175.510 0.004 0.000 1.031 199 N CA 1.618 54.677 53.050 0.015 0.000 0.852 199 N CB -0.045 38.451 38.487 0.016 0.000 1.018 199 N HN 0.421 nan 8.380 nan 0.000 0.423 200 E N 0.125 120.332 120.200 0.011 0.000 2.046 200 E HA -0.151 4.198 4.350 -0.002 0.000 0.190 200 E C 1.907 178.503 176.600 -0.007 0.000 0.982 200 E CA 0.655 57.059 56.400 0.006 0.000 0.800 200 E CB -0.843 28.869 29.700 0.019 0.000 0.756 200 E HN 0.535 nan 8.360 nan 0.000 0.449 201 H N 1.345 120.351 119.070 -0.106 0.000 2.290 201 H HA -0.114 4.440 4.556 -0.002 0.000 0.298 201 H C 2.092 177.333 175.328 -0.145 0.000 1.087 201 H CA 2.328 58.263 56.048 -0.189 0.000 1.291 201 H CB 0.250 29.849 29.762 -0.272 0.000 1.369 201 H HN 0.166 nan 8.280 nan 0.000 0.492 202 S N 0.172 115.806 115.700 -0.110 0.000 2.442 202 S HA -0.141 4.328 4.470 -0.002 0.000 0.236 202 S C 2.349 176.861 174.600 -0.146 0.000 1.007 202 S CA 1.198 59.318 58.200 -0.134 0.000 0.965 202 S CB -0.488 62.689 63.200 -0.039 0.000 0.773 202 S HN 0.567 nan 8.310 nan 0.000 0.504 203 S N 1.291 116.919 115.700 -0.119 0.000 2.470 203 S HA 0.184 4.652 4.470 -0.002 0.000 0.225 203 S C 1.670 176.186 174.600 -0.141 0.000 1.006 203 S CA -0.281 57.857 58.200 -0.104 0.000 0.934 203 S CB -0.193 62.968 63.200 -0.065 0.000 0.778 203 S HN 0.398 nan 8.310 nan 0.000 0.517 204 R N 1.801 122.203 120.500 -0.162 0.000 2.432 204 R HA 0.320 4.659 4.340 -0.002 0.000 0.260 204 R C 0.211 176.376 176.300 -0.226 0.000 0.935 204 R CA 0.333 56.347 56.100 -0.143 0.000 1.080 204 R CB 0.409 30.708 30.300 -0.002 0.000 1.155 204 R HN 0.635 nan 8.270 nan 0.000 0.531 205 S N -0.215 115.282 115.700 -0.338 0.000 2.599 205 S HA 0.483 4.952 4.470 -0.002 0.000 0.294 205 S C -0.508 173.857 174.600 -0.392 0.000 1.094 205 S CA -0.848 57.133 58.200 -0.365 0.000 0.931 205 S CB 2.070 64.992 63.200 -0.463 0.000 1.093 205 S HN 0.123 nan 8.310 nan 0.000 0.488 206 H N 0.843 119.900 119.070 -0.022 0.000 2.458 206 H HA 0.598 5.153 4.556 -0.002 0.000 0.330 206 H C -0.485 174.846 175.328 0.005 0.000 1.111 206 H CA -0.400 55.640 56.048 -0.014 0.000 1.245 206 H CB 1.723 31.481 29.762 -0.006 0.000 1.456 206 H HN 0.654 nan 8.280 nan 0.000 0.488 207 S N 2.937 118.710 115.700 0.122 0.000 2.449 207 S HA 0.484 4.953 4.470 -0.002 0.000 0.310 207 S C -0.534 174.124 174.600 0.096 0.000 1.096 207 S CA -0.694 57.575 58.200 0.114 0.000 1.095 207 S CB -0.039 63.246 63.200 0.141 0.000 1.007 207 S HN 0.400 nan 8.310 nan 0.000 0.474 208 I N 5.312 125.858 120.570 -0.041 0.000 2.382 208 I HA 0.443 4.612 4.170 -0.002 0.000 0.286 208 I C -0.833 175.241 176.117 -0.072 0.000 1.002 208 I CA -0.319 60.854 61.300 -0.211 0.000 1.135 208 I CB 1.370 38.886 38.000 -0.806 0.000 1.288 208 I HN 0.577 nan 8.210 nan 0.000 0.448 209 F N 7.826 127.702 119.950 -0.122 0.000 2.427 209 F HA 0.688 5.214 4.527 -0.001 0.000 0.346 209 F C -0.943 174.768 175.800 -0.147 0.000 1.120 209 F CA -0.988 56.900 58.000 -0.188 0.000 1.033 209 F CB 1.398 40.203 39.000 -0.324 0.000 1.126 209 F HN 0.289 nan 8.300 nan 0.000 0.462 210 L N 7.713 128.551 121.223 -0.642 0.000 2.333 210 L HA 0.645 4.984 4.340 -0.002 0.000 0.280 210 L C -1.500 175.009 176.870 -0.603 0.000 1.004 210 L CA -0.372 54.137 54.840 -0.552 0.000 0.820 210 L CB 1.192 42.983 42.059 -0.446 0.000 1.247 210 L HN 0.514 nan 8.230 nan 0.000 0.416 211 I N 4.976 125.299 120.570 -0.412 0.000 2.382 211 I HA 0.370 4.539 4.170 -0.002 0.000 0.286 211 I C -0.488 175.494 176.117 -0.225 0.000 1.002 211 I CA -0.530 60.594 61.300 -0.293 0.000 1.135 211 I CB 1.472 39.384 38.000 -0.147 0.000 1.288 211 I HN 0.588 nan 8.210 nan 0.000 0.448 212 N N 8.536 127.113 118.700 -0.205 0.000 2.485 212 N HA 0.414 5.153 4.740 -0.002 0.000 0.243 212 N C -0.986 174.474 175.510 -0.084 0.000 0.987 212 N CA -0.292 52.667 53.050 -0.151 0.000 0.940 212 N CB 0.851 39.236 38.487 -0.170 0.000 1.122 212 N HN 0.496 nan 8.380 nan 0.000 0.509 213 I N 3.225 123.764 120.570 -0.051 0.000 2.312 213 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 213 I C 0.183 176.323 176.117 0.040 0.000 1.008 213 I CA -0.593 60.709 61.300 0.002 0.000 1.226 213 I CB 0.930 38.918 38.000 -0.021 0.000 1.371 213 I HN 0.157 nan 8.210 nan 0.000 0.468 214 K N 6.681 127.139 120.400 0.097 0.000 2.244 214 K HA 0.600 4.919 4.320 -0.002 0.000 0.260 214 K C -0.961 175.691 176.600 0.087 0.000 0.951 214 K CA -0.752 55.586 56.287 0.085 0.000 0.826 214 K CB 2.163 34.724 32.500 0.101 0.000 1.108 214 K HN 0.512 nan 8.250 nan 0.000 0.433 215 Q N 1.474 121.260 119.800 -0.023 0.000 2.372 215 Q HA 0.306 4.645 4.340 -0.002 0.000 0.273 215 Q C -1.393 174.515 176.000 -0.154 0.000 1.078 215 Q CA -0.792 54.896 55.803 -0.193 0.000 0.806 215 Q CB 3.082 31.661 28.738 -0.265 0.000 1.332 215 Q HN 0.497 nan 8.270 nan 0.000 0.435 216 E N 2.086 122.170 120.200 -0.193 0.000 2.224 216 E HA 0.189 4.538 4.350 -0.002 0.000 0.265 216 E C -1.226 175.289 176.600 -0.141 0.000 0.878 216 E CA -0.635 55.693 56.400 -0.120 0.000 0.759 216 E CB 1.212 30.876 29.700 -0.059 0.000 1.164 216 E HN 0.503 nan 8.360 nan 0.000 0.414 217 N N 4.441 123.078 118.700 -0.104 0.000 2.406 217 N HA 0.019 4.758 4.740 -0.002 0.000 0.251 217 N C 1.002 176.479 175.510 -0.056 0.000 1.069 217 N CA -0.002 52.998 53.050 -0.083 0.000 0.947 217 N CB 1.551 40.001 38.487 -0.063 0.000 1.111 217 N HN 0.474 nan 8.380 nan 0.000 0.497 218 V N 1.306 121.191 119.914 -0.048 0.000 2.970 218 V HA 0.023 4.142 4.120 -0.002 0.000 0.260 218 V C 1.644 177.725 176.094 -0.021 0.000 1.100 218 V CA 1.072 63.355 62.300 -0.028 0.000 1.122 218 V CB -0.198 31.614 31.823 -0.018 0.000 0.721 218 V HN 0.466 nan 8.190 nan 0.000 0.483 219 E N 1.628 121.815 120.200 -0.020 0.000 2.099 219 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 219 E C 2.482 179.072 176.600 -0.017 0.000 0.962 219 E CA 1.841 58.233 56.400 -0.014 0.000 0.826 219 E CB -0.151 29.543 29.700 -0.010 0.000 0.788 219 E HN 0.854 nan 8.360 nan 0.000 0.461 220 T N -1.909 112.632 114.554 -0.021 0.000 3.067 220 T HA 0.065 4.414 4.350 -0.002 0.000 0.257 220 T C 0.708 175.393 174.700 -0.025 0.000 1.105 220 T CA 0.645 62.732 62.100 -0.022 0.000 1.104 220 T CB 0.134 68.988 68.868 -0.023 0.000 0.925 220 T HN 0.161 nan 8.240 nan 0.000 0.498 221 E N -0.115 120.068 120.200 -0.028 0.000 3.801 221 E HA -0.159 4.189 4.350 -0.002 0.000 0.319 221 E C -0.469 176.110 176.600 -0.036 0.000 0.784 221 E CA 0.651 57.033 56.400 -0.030 0.000 1.183 221 E CB -1.203 28.483 29.700 -0.024 0.000 1.601 221 E HN 0.644 nan 8.360 nan 0.000 0.441 222 K N 1.118 121.494 120.400 -0.040 0.000 2.174 222 K HA 0.301 4.620 4.320 -0.002 0.000 0.275 222 K C 0.087 176.653 176.600 -0.057 0.000 1.015 222 K CA -0.137 56.123 56.287 -0.045 0.000 0.933 222 K CB 0.937 33.411 32.500 -0.044 0.000 1.025 222 K HN -0.073 nan 8.250 nan 0.000 0.463 223 K N 3.002 123.369 120.400 -0.056 0.000 2.259 223 K HA 0.500 4.819 4.320 -0.002 0.000 0.249 223 K C -0.612 175.950 176.600 -0.063 0.000 0.942 223 K CA -0.730 55.520 56.287 -0.062 0.000 0.816 223 K CB 1.650 34.118 32.500 -0.053 0.000 1.155 223 K HN 0.375 nan 8.250 nan 0.000 0.428 224 L N 0.806 121.988 121.223 -0.067 0.000 2.354 224 L HA 0.489 4.828 4.340 -0.002 0.000 0.264 224 L C -0.296 176.545 176.870 -0.048 0.000 1.008 224 L CA -0.672 54.127 54.840 -0.067 0.000 0.819 224 L CB 2.270 44.284 42.059 -0.075 0.000 1.339 224 L HN 0.883 nan 8.230 nan 0.000 0.420 225 S N 0.058 115.731 115.700 -0.045 0.000 2.570 225 S HA 0.931 5.400 4.470 -0.002 0.000 0.270 225 S C -0.843 173.743 174.600 -0.022 0.000 1.149 225 S CA -0.558 57.626 58.200 -0.027 0.000 0.837 225 S CB 2.211 65.395 63.200 -0.027 0.000 1.124 225 S HN 0.915 nan 8.310 nan 0.000 0.465 226 G N 0.924 109.716 108.800 -0.013 0.000 2.753 226 G HA2 0.559 4.518 3.960 -0.002 0.000 0.295 226 G HA3 0.559 4.518 3.960 -0.002 0.000 0.295 226 G C -1.780 173.111 174.900 -0.015 0.000 1.437 226 G CA -0.832 44.271 45.100 0.005 0.000 1.094 226 G HN 0.669 nan 8.290 nan 0.000 0.540 227 K N 1.021 121.419 120.400 -0.002 0.000 2.211 227 K HA 0.451 4.770 4.320 -0.002 0.000 0.275 227 K C -1.066 175.514 176.600 -0.033 0.000 1.024 227 K CA -0.820 55.427 56.287 -0.067 0.000 0.887 227 K CB 2.187 34.656 32.500 -0.052 0.000 1.084 227 K HN 0.293 nan 8.250 nan 0.000 0.463 228 L N 4.891 126.045 121.223 -0.115 0.000 2.295 228 L HA 0.336 4.675 4.340 -0.002 0.000 0.281 228 L C -1.595 175.228 176.870 -0.078 0.000 1.018 228 L CA -0.441 54.380 54.840 -0.030 0.000 0.841 228 L CB 0.282 42.322 42.059 -0.031 0.000 1.218 228 L HN 0.434 nan 8.230 nan 0.000 0.424 229 Y N 5.360 125.684 120.300 0.040 0.000 2.313 229 Y HA 0.568 5.117 4.550 -0.002 0.000 0.332 229 Y C -0.258 175.682 175.900 0.068 0.000 1.071 229 Y CA -0.113 58.015 58.100 0.047 0.000 1.169 229 Y CB 1.331 39.834 38.460 0.072 0.000 1.192 229 Y HN 0.443 nan 8.280 nan 0.000 0.487 230 L N 5.051 126.403 121.223 0.216 0.000 2.388 230 L HA 0.544 4.883 4.340 -0.002 0.000 0.267 230 L C -1.260 175.714 176.870 0.173 0.000 0.995 230 L CA -0.687 54.262 54.840 0.181 0.000 0.864 230 L CB 1.056 43.212 42.059 0.162 0.000 1.216 230 L HN 0.281 nan 8.230 nan 0.000 0.430 231 V N 0.907 120.933 119.914 0.187 0.000 2.495 231 V HA 0.404 4.523 4.120 -0.002 0.000 0.298 231 V C -0.703 175.492 176.094 0.167 0.000 1.031 231 V CA -0.450 61.946 62.300 0.159 0.000 0.871 231 V CB 2.283 34.186 31.823 0.133 0.000 0.988 231 V HN 0.586 nan 8.190 nan 0.000 0.432 232 D N 4.441 124.920 120.400 0.132 0.000 2.464 232 D HA 0.402 5.041 4.640 -0.002 0.000 0.243 232 D C -0.198 176.173 176.300 0.118 0.000 1.104 232 D CA -0.288 53.780 54.000 0.115 0.000 0.883 232 D CB 0.755 41.606 40.800 0.085 0.000 1.050 232 D HN 0.389 nan 8.370 nan 0.000 0.524 233 L N 1.645 122.951 121.223 0.139 0.000 2.473 233 L HA 0.383 4.722 4.340 -0.002 0.000 0.268 233 L C 1.380 178.275 176.870 0.042 0.000 1.215 233 L CA -0.709 54.250 54.840 0.198 0.000 0.823 233 L CB 0.396 42.533 42.059 0.129 0.000 1.099 233 L HN 0.368 nan 8.230 nan 0.000 0.483 234 A N 1.176 123.961 122.820 -0.058 0.000 2.429 234 A HA 0.403 4.722 4.320 -0.002 0.000 0.242 234 A C 0.624 178.109 177.584 -0.165 0.000 1.088 234 A CA 0.172 52.059 52.037 -0.249 0.000 0.784 234 A CB -0.181 18.529 19.000 -0.484 0.000 1.038 234 A HN 0.812 nan 8.150 nan 0.000 0.501 235 G N -0.526 108.179 108.800 -0.159 0.000 2.441 235 G HA2 0.370 4.329 3.960 -0.002 0.000 0.243 235 G HA3 0.370 4.329 3.960 -0.002 0.000 0.243 235 G C 0.941 175.722 174.900 -0.198 0.000 1.281 235 G CA 0.375 45.375 45.100 -0.166 0.000 0.854 235 G HN 1.437 nan 8.290 nan 0.000 0.560 236 S N 0.361 115.887 115.700 -0.289 0.000 2.593 236 S HA 0.033 4.502 4.470 -0.002 0.000 0.217 236 S C 0.900 175.429 174.600 -0.118 0.000 0.966 236 S CA 0.072 58.102 58.200 -0.283 0.000 0.914 236 S CB -0.178 62.648 63.200 -0.623 0.000 0.776 236 S HN 0.798 nan 8.310 nan 0.000 0.523 237 E N 1.971 122.116 120.200 -0.092 0.000 2.418 237 E HA 0.107 4.456 4.350 -0.002 0.000 0.261 237 E C -0.475 176.109 176.600 -0.026 0.000 1.070 237 E CA -0.214 56.159 56.400 -0.045 0.000 0.931 237 E CB 0.478 30.153 29.700 -0.041 0.000 0.954 237 E HN 0.006 nan 8.360 nan 0.000 0.439 238 K N 1.179 121.574 120.400 -0.009 0.000 2.107 238 K HA 0.202 4.521 4.320 -0.002 0.000 0.251 238 K C 0.590 177.187 176.600 -0.006 0.000 1.012 238 K CA -0.490 55.795 56.287 -0.002 0.000 0.920 238 K CB 0.955 33.460 32.500 0.008 0.000 1.033 238 K HN 0.577 nan 8.250 nan 0.000 0.478 239 V N 0.000 119.912 119.914 -0.004 0.000 2.409 239 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 239 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 239 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556