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 3ezj_1_G DATA FIRST_RESID 3 DATA SEQUENCE ATFTANFKDT DLKSFIETVG ANLNKTIIMX XXVQGAVSIR TMTPLNERQY DATA SEQUENCE YQLFLNLLEA QGYAVVPMEN DVLKVVKSXX XXXXXXXXXX XXXXXXAGDE DATA SEQUENCE MVTKVVPVRN VSVRELAPIL RQMIDSAGSG NVVNYDPSNV IMLTGRASVV DATA SEQUENCE ERLTEVIQRV DHAGNRTEEV IPLDNASASE IARVLESLTX XXXXXXXXXX DATA SEQUENCE XXQIVADERT NSVIVSGDPA TRDKMRRLIR RLD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.489 177.584 -0.158 0.000 1.274 3 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 3 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 4 T N -1.025 113.331 114.554 -0.329 0.000 2.916 4 T HA 0.923 5.273 4.350 0.000 0.000 0.292 4 T C -0.710 173.649 174.700 -0.568 0.000 1.064 4 T CA -0.677 61.286 62.100 -0.228 0.000 1.011 4 T CB 1.301 70.121 68.868 -0.081 0.000 1.152 4 T HN 0.820 nan 8.240 nan 0.000 0.510 5 F N -0.622 119.263 119.950 -0.108 0.000 2.613 5 F HA 0.752 5.280 4.527 0.000 0.000 0.314 5 F C 0.262 176.016 175.800 -0.077 0.000 1.075 5 F CA -0.703 57.160 58.000 -0.229 0.000 0.945 5 F CB 2.819 41.467 39.000 -0.588 0.000 1.310 5 F HN 0.732 nan 8.300 nan 0.000 0.467 6 T N 0.940 115.568 114.554 0.124 0.000 2.900 6 T HA 0.807 5.157 4.350 0.000 0.000 0.303 6 T C -1.521 173.302 174.700 0.205 0.000 1.142 6 T CA -0.826 61.356 62.100 0.136 0.000 1.007 6 T CB 1.962 70.847 68.868 0.028 0.000 1.156 6 T HN 0.779 nan 8.240 nan 0.000 0.490 7 A N 2.652 125.574 122.820 0.170 0.000 2.375 7 A HA 0.753 5.073 4.320 0.000 0.000 0.295 7 A C -0.958 176.561 177.584 -0.109 0.000 1.066 7 A CA -0.818 51.274 52.037 0.092 0.000 0.722 7 A CB 0.811 20.059 19.000 0.414 0.000 1.206 7 A HN 0.670 nan 8.150 nan 0.000 0.435 8 N N 2.461 120.899 118.700 -0.437 0.000 2.727 8 N HA 0.364 5.104 4.740 0.000 0.000 0.252 8 N C -1.717 173.543 175.510 -0.418 0.000 1.283 8 N CA 0.188 53.064 53.050 -0.290 0.000 0.782 8 N CB 0.721 39.101 38.487 -0.178 0.000 1.199 8 N HN 0.530 nan 8.380 nan 0.000 0.520 9 F N 0.695 120.680 119.950 0.060 0.000 2.480 9 F HA 0.488 5.015 4.527 0.000 0.000 0.329 9 F C 0.589 176.388 175.800 -0.002 0.000 1.091 9 F CA -0.720 57.301 58.000 0.035 0.000 0.972 9 F CB 2.156 41.165 39.000 0.015 0.000 1.150 9 F HN -0.237 nan 8.300 nan 0.000 0.467 10 K N 2.063 122.579 120.400 0.193 0.000 2.613 10 K HA 0.233 4.553 4.320 0.000 0.000 0.248 10 K C -1.370 175.278 176.600 0.080 0.000 0.959 10 K CA -0.871 55.474 56.287 0.097 0.000 0.855 10 K CB 1.590 34.127 32.500 0.062 0.000 1.143 10 K HN 0.553 nan 8.250 nan 0.000 0.437 11 D N 1.104 121.529 120.400 0.042 0.000 2.701 11 D HA -0.146 4.494 4.640 0.000 0.000 0.235 11 D C -0.631 175.686 176.300 0.029 0.000 1.155 11 D CA 1.310 55.322 54.000 0.021 0.000 0.649 11 D CB -1.176 39.637 40.800 0.021 0.000 1.050 11 D HN 0.458 nan 8.370 nan 0.000 0.425 12 T N 0.722 115.296 114.554 0.033 0.000 2.869 12 T HA 0.123 4.473 4.350 0.000 0.000 0.295 12 T C 0.345 175.033 174.700 -0.020 0.000 0.987 12 T CA -0.605 61.519 62.100 0.040 0.000 1.109 12 T CB 1.384 70.302 68.868 0.082 0.000 0.932 12 T HN 0.028 nan 8.240 nan 0.000 0.518 13 D N 1.991 122.394 120.400 0.006 0.000 2.493 13 D HA -0.048 4.593 4.640 0.000 0.000 0.240 13 D C 1.099 177.393 176.300 -0.010 0.000 1.142 13 D CA -0.407 53.591 54.000 -0.004 0.000 0.872 13 D CB 0.547 41.353 40.800 0.011 0.000 1.173 13 D HN 0.289 nan 8.370 nan 0.000 0.467 14 L N 5.610 126.817 121.223 -0.028 0.000 1.978 14 L HA -0.246 4.094 4.340 0.000 0.000 0.218 14 L C 2.134 179.023 176.870 0.030 0.000 1.075 14 L CA 1.999 56.832 54.840 -0.012 0.000 0.767 14 L CB -0.511 41.497 42.059 -0.085 0.000 0.890 14 L HN 0.513 nan 8.230 nan 0.000 0.434 15 K N -1.088 119.302 120.400 -0.017 0.000 2.052 15 K HA -0.271 4.050 4.320 0.000 0.000 0.215 15 K C 2.321 178.921 176.600 0.000 0.000 1.053 15 K CA 2.060 58.336 56.287 -0.018 0.000 0.934 15 K CB -0.663 31.825 32.500 -0.020 0.000 0.717 15 K HN 0.455 nan 8.250 nan 0.000 0.450 16 S N 0.332 116.042 115.700 0.016 0.000 2.383 16 S HA -0.182 4.288 4.470 0.000 0.000 0.229 16 S C 1.766 176.376 174.600 0.017 0.000 1.030 16 S CA 1.132 59.346 58.200 0.025 0.000 1.002 16 S CB -0.358 62.870 63.200 0.047 0.000 0.829 16 S HN 0.355 nan 8.310 nan 0.000 0.467 17 F N 2.230 122.069 119.950 -0.185 0.000 2.069 17 F HA -0.045 4.482 4.527 0.000 0.000 0.298 17 F C 1.860 177.570 175.800 -0.150 0.000 1.113 17 F CA 1.685 59.479 58.000 -0.343 0.000 1.214 17 F CB -0.687 38.041 39.000 -0.452 0.000 0.978 17 F HN 0.225 nan 8.300 nan 0.000 0.474 18 I N 0.342 120.796 120.570 -0.193 0.000 2.335 18 I HA -0.269 3.901 4.170 0.000 0.000 0.251 18 I C 2.288 178.261 176.117 -0.239 0.000 1.129 18 I CA 1.268 62.451 61.300 -0.194 0.000 1.402 18 I CB -0.542 37.474 38.000 0.026 0.000 1.069 18 I HN 0.217 nan 8.210 nan 0.000 0.424 19 E N 0.376 120.489 120.200 -0.146 0.000 2.072 19 E HA -0.147 4.203 4.350 0.000 0.000 0.191 19 E C 2.243 178.772 176.600 -0.117 0.000 0.985 19 E CA 1.640 57.976 56.400 -0.107 0.000 0.801 19 E CB -0.382 29.291 29.700 -0.045 0.000 0.750 19 E HN 0.471 nan 8.360 nan 0.000 0.452 20 T N 1.231 115.721 114.554 -0.107 0.000 2.812 20 T HA -0.058 4.292 4.350 0.000 0.000 0.264 20 T C 2.234 176.896 174.700 -0.063 0.000 1.042 20 T CA 0.975 63.067 62.100 -0.012 0.000 1.140 20 T CB -0.219 68.750 68.868 0.167 0.000 0.870 20 T HN -0.049 nan 8.240 nan 0.000 0.445 21 V N 1.679 121.418 119.914 -0.292 0.000 2.287 21 V HA -0.131 3.989 4.120 0.000 0.000 0.248 21 V C 2.867 178.733 176.094 -0.381 0.000 1.053 21 V CA 2.046 64.113 62.300 -0.389 0.000 1.027 21 V CB -1.442 29.746 31.823 -1.058 0.000 0.646 21 V HN 0.593 nan 8.190 nan 0.000 0.447 22 G N -0.296 108.244 108.800 -0.433 0.000 2.459 22 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 22 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 22 G C 1.739 176.533 174.900 -0.177 0.000 1.183 22 G CA 1.065 45.975 45.100 -0.317 0.000 0.776 22 G HN 0.631 nan 8.290 nan 0.000 0.552 23 A N 0.668 123.419 122.820 -0.115 0.000 2.015 23 A HA -0.033 4.288 4.320 0.000 0.000 0.219 23 A C 2.251 179.820 177.584 -0.024 0.000 1.163 23 A CA 1.786 53.789 52.037 -0.058 0.000 0.646 23 A CB -0.352 18.628 19.000 -0.033 0.000 0.806 23 A HN 0.346 nan 8.150 nan 0.000 0.448 24 N N 0.014 118.711 118.700 -0.004 0.000 2.142 24 N HA -0.024 4.717 4.740 0.000 0.000 0.186 24 N C 1.418 176.956 175.510 0.048 0.000 1.023 24 N CA 1.136 54.224 53.050 0.064 0.000 0.852 24 N CB -0.332 38.218 38.487 0.105 0.000 0.998 24 N HN 0.493 nan 8.380 nan 0.000 0.424 25 L N 0.376 121.558 121.223 -0.069 0.000 2.558 25 L HA 0.141 4.481 4.340 0.000 0.000 0.225 25 L C -0.236 176.567 176.870 -0.111 0.000 1.128 25 L CA 0.086 54.841 54.840 -0.141 0.000 0.868 25 L CB -0.273 41.616 42.059 -0.282 0.000 1.006 25 L HN 0.179 nan 8.230 nan 0.000 0.454 26 N N 1.637 120.287 118.700 -0.083 0.000 2.681 26 N HA -0.133 4.607 4.740 0.000 0.000 0.259 26 N C -0.805 174.642 175.510 -0.105 0.000 1.066 26 N CA 0.682 53.688 53.050 -0.073 0.000 0.717 26 N CB -0.472 37.989 38.487 -0.043 0.000 0.885 26 N HN 0.259 nan 8.380 nan 0.000 0.547 27 K N 0.681 121.003 120.400 -0.131 0.000 2.469 27 K HA 0.429 4.749 4.320 0.000 0.000 0.254 27 K C -0.093 176.442 176.600 -0.108 0.000 0.939 27 K CA -0.481 55.724 56.287 -0.137 0.000 0.812 27 K CB 1.675 34.049 32.500 -0.210 0.000 1.301 27 K HN -0.041 nan 8.250 nan 0.000 0.433 28 T N 2.197 116.706 114.554 -0.076 0.000 2.806 28 T HA 0.431 4.781 4.350 0.000 0.000 0.290 28 T C 0.291 174.964 174.700 -0.046 0.000 0.966 28 T CA -0.485 61.582 62.100 -0.054 0.000 1.060 28 T CB 0.489 69.336 68.868 -0.034 0.000 0.927 28 T HN 0.205 nan 8.240 nan 0.000 0.485 29 I N 4.102 124.647 120.570 -0.042 0.000 2.378 29 I HA 0.455 4.625 4.170 0.000 0.000 0.291 29 I C -0.003 176.111 176.117 -0.005 0.000 0.992 29 I CA -0.800 60.489 61.300 -0.019 0.000 1.154 29 I CB 1.442 39.421 38.000 -0.036 0.000 1.315 29 I HN 0.572 nan 8.210 nan 0.000 0.448 30 I N 6.715 127.292 120.570 0.013 0.000 2.493 30 I HA 0.546 4.716 4.170 0.000 0.000 0.298 30 I C -0.009 176.119 176.117 0.018 0.000 0.998 30 I CA -0.493 60.814 61.300 0.013 0.000 1.137 30 I CB 1.907 39.917 38.000 0.017 0.000 1.310 30 I HN 0.425 nan 8.210 nan 0.000 0.445 36 Q N 2.484 122.298 119.800 0.024 0.000 2.397 36 Q HA 0.937 5.277 4.340 0.000 0.000 0.275 36 Q C -0.267 175.755 176.000 0.037 0.000 1.090 36 Q CA 0.424 56.240 55.803 0.023 0.000 0.809 36 Q CB 2.543 31.315 28.738 0.057 0.000 1.362 36 Q HN 1.280 nan 8.270 nan 0.000 0.431 37 G N 0.451 109.254 108.800 0.005 0.000 2.315 37 G HA2 0.631 4.591 3.960 0.000 0.000 0.294 37 G HA3 0.631 4.591 3.960 0.000 0.000 0.294 37 G C -1.952 172.938 174.900 -0.017 0.000 1.300 37 G CA -0.173 44.933 45.100 0.011 0.000 0.843 37 G HN 1.000 nan 8.290 nan 0.000 0.527 38 A N -0.823 121.980 122.820 -0.028 0.000 2.381 38 A HA 0.800 5.120 4.320 0.000 0.000 0.299 38 A C -1.169 176.360 177.584 -0.092 0.000 1.049 38 A CA -0.549 51.460 52.037 -0.047 0.000 0.715 38 A CB 2.041 21.027 19.000 -0.023 0.000 1.222 38 A HN 1.618 nan 8.150 nan 0.000 0.428 39 V N 1.971 121.795 119.914 -0.150 0.000 2.540 39 V HA 0.727 4.847 4.120 0.000 0.000 0.302 39 V C -0.299 175.689 176.094 -0.177 0.000 1.035 39 V CA -0.262 61.878 62.300 -0.267 0.000 0.873 39 V CB 2.128 33.594 31.823 -0.595 0.000 0.992 39 V HN 0.950 nan 8.190 nan 0.000 0.428 40 S N 5.592 121.215 115.700 -0.129 0.000 2.672 40 S HA 0.807 5.277 4.470 0.000 0.000 0.291 40 S C -0.980 173.612 174.600 -0.014 0.000 1.145 40 S CA -0.404 57.782 58.200 -0.023 0.000 1.013 40 S CB 1.711 64.907 63.200 -0.007 0.000 1.017 40 S HN 0.609 nan 8.310 nan 0.000 0.487 41 I N 2.116 122.724 120.570 0.064 0.000 2.787 41 I HA 0.532 4.702 4.170 0.000 0.000 0.294 41 I C -1.306 174.868 176.117 0.096 0.000 1.365 41 I CA -0.443 60.901 61.300 0.073 0.000 1.029 41 I CB 1.954 40.006 38.000 0.086 0.000 1.313 41 I HN 0.689 nan 8.210 nan 0.000 0.431 42 R N 3.784 124.322 120.500 0.063 0.000 2.561 42 R HA 0.741 5.081 4.340 0.000 0.000 0.297 42 R C -1.180 175.155 176.300 0.060 0.000 0.969 42 R CA -0.389 55.739 56.100 0.047 0.000 0.879 42 R CB 1.547 31.862 30.300 0.024 0.000 1.178 42 R HN 0.754 nan 8.270 nan 0.000 0.445 43 T N 2.178 116.773 114.554 0.068 0.000 2.780 43 T HA 0.231 4.581 4.350 0.000 0.000 0.294 43 T C 1.209 175.940 174.700 0.051 0.000 0.949 43 T CA -0.672 61.477 62.100 0.081 0.000 1.074 43 T CB 1.124 70.066 68.868 0.123 0.000 0.910 43 T HN 0.602 nan 8.240 nan 0.000 0.501 44 M N 2.139 121.766 119.600 0.045 0.000 2.476 44 M HA 0.102 4.582 4.480 0.000 0.000 0.262 44 M C 0.894 177.212 176.300 0.030 0.000 1.111 44 M CA 0.444 55.762 55.300 0.030 0.000 1.127 44 M CB 0.245 32.859 32.600 0.023 0.000 1.376 44 M HN 0.876 nan 8.290 nan 0.000 0.465 45 T N -1.860 112.719 114.554 0.042 0.000 2.916 45 T HA 0.573 4.923 4.350 0.000 0.000 0.292 45 T C -2.835 171.901 174.700 0.060 0.000 1.055 45 T CA -2.045 60.080 62.100 0.042 0.000 1.009 45 T CB 1.602 70.493 68.868 0.039 0.000 1.118 45 T HN -0.200 nan 8.240 nan 0.000 0.497 46 P HA 0.368 nan 4.420 nan 0.000 0.269 46 P C -0.861 176.503 177.300 0.107 0.000 1.217 46 P CA -0.475 62.666 63.100 0.067 0.000 0.783 46 P CB 0.387 32.107 31.700 0.033 0.000 0.898 47 L N 1.466 122.788 121.223 0.165 0.000 2.401 47 L HA 0.398 4.739 4.340 0.000 0.000 0.266 47 L C 0.529 177.581 176.870 0.304 0.000 0.991 47 L CA -1.047 53.928 54.840 0.225 0.000 0.818 47 L CB 1.964 44.200 42.059 0.296 0.000 1.321 47 L HN 0.426 nan 8.230 nan 0.000 0.413 48 N N 0.243 119.097 118.700 0.257 0.000 2.405 48 N HA 0.053 4.793 4.740 0.000 0.000 0.269 48 N C 0.508 176.205 175.510 0.311 0.000 1.249 48 N CA -0.502 52.731 53.050 0.305 0.000 0.974 48 N CB 0.592 39.190 38.487 0.185 0.000 1.204 48 N HN 0.647 nan 8.380 nan 0.000 0.565 49 E N -0.509 119.856 120.200 0.275 0.000 2.077 49 E HA -0.249 4.101 4.350 0.000 0.000 0.193 49 E C 1.781 178.429 176.600 0.080 0.000 0.989 49 E CA 0.810 57.220 56.400 0.017 0.000 0.800 49 E CB 0.018 29.767 29.700 0.081 0.000 0.746 49 E HN 0.626 nan 8.360 nan 0.000 0.452 50 R N 0.386 120.968 120.500 0.137 0.000 2.081 50 R HA -0.204 4.136 4.340 0.000 0.000 0.235 50 R C 2.246 178.632 176.300 0.143 0.000 1.131 50 R CA 1.990 58.184 56.100 0.158 0.000 0.960 50 R CB -0.054 30.319 30.300 0.121 0.000 0.856 50 R HN 0.209 nan 8.270 nan 0.000 0.436 51 Q N -0.991 118.892 119.800 0.140 0.000 2.083 51 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 51 Q C 1.847 177.941 176.000 0.157 0.000 0.969 51 Q CA 1.702 57.582 55.803 0.128 0.000 0.838 51 Q CB -0.253 28.566 28.738 0.135 0.000 0.900 51 Q HN 0.405 nan 8.270 nan 0.000 0.436 52 Y N -0.183 120.140 120.300 0.038 0.000 2.224 52 Y HA -0.312 4.238 4.550 0.000 0.000 0.289 52 Y C 2.111 178.062 175.900 0.086 0.000 1.146 52 Y CA 1.452 59.554 58.100 0.005 0.000 1.182 52 Y CB -0.180 38.118 38.460 -0.270 0.000 0.983 52 Y HN 0.183 nan 8.280 nan 0.000 0.524 53 Y N 1.020 121.290 120.300 -0.051 0.000 2.242 53 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 53 Y C 2.456 178.384 175.900 0.047 0.000 1.137 53 Y CA 1.956 60.036 58.100 -0.033 0.000 1.181 53 Y CB -0.942 37.513 38.460 -0.007 0.000 0.989 53 Y HN 0.294 nan 8.280 nan 0.000 0.527 54 Q N 0.299 120.096 119.800 -0.006 0.000 2.050 54 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 54 Q C 2.252 178.230 176.000 -0.036 0.000 0.980 54 Q CA 1.908 57.654 55.803 -0.096 0.000 0.840 54 Q CB -0.912 27.799 28.738 -0.045 0.000 0.898 54 Q HN 0.497 nan 8.270 nan 0.000 0.424 55 L N -0.054 121.180 121.223 0.019 0.000 1.990 55 L HA -0.149 4.191 4.340 0.000 0.000 0.213 55 L C 2.092 179.015 176.870 0.089 0.000 1.072 55 L CA 2.134 57.000 54.840 0.043 0.000 0.755 55 L CB -1.255 40.842 42.059 0.064 0.000 0.889 55 L HN 0.424 nan 8.230 nan 0.000 0.432 56 F N -0.149 119.761 119.950 -0.066 0.000 2.063 56 F HA -0.302 4.225 4.527 0.000 0.000 0.298 56 F C 2.179 178.001 175.800 0.036 0.000 1.109 56 F CA 2.200 60.207 58.000 0.011 0.000 1.212 56 F CB -0.713 38.220 39.000 -0.113 0.000 0.973 56 F HN 0.108 nan 8.300 nan 0.000 0.480 57 L N 0.110 121.225 121.223 -0.180 0.000 2.013 57 L HA -0.313 4.027 4.340 0.000 0.000 0.212 57 L C 2.363 179.111 176.870 -0.203 0.000 1.073 57 L CA 1.657 56.322 54.840 -0.291 0.000 0.753 57 L CB -0.926 40.978 42.059 -0.257 0.000 0.890 57 L HN 0.219 nan 8.230 nan 0.000 0.432 58 N N 0.035 118.664 118.700 -0.119 0.000 2.084 58 N HA -0.139 4.601 4.740 0.000 0.000 0.190 58 N C 1.920 177.383 175.510 -0.078 0.000 1.030 58 N CA 1.252 54.254 53.050 -0.080 0.000 0.849 58 N CB -0.383 38.075 38.487 -0.048 0.000 1.012 58 N HN 0.264 nan 8.380 nan 0.000 0.423 59 L N -0.022 121.158 121.223 -0.071 0.000 2.093 59 L HA -0.102 4.238 4.340 0.000 0.000 0.208 59 L C 1.818 178.634 176.870 -0.090 0.000 1.085 59 L CA 0.499 55.287 54.840 -0.087 0.000 0.755 59 L CB -0.291 41.695 42.059 -0.122 0.000 0.904 59 L HN 0.095 nan 8.230 nan 0.000 0.435 60 L N -0.237 120.905 121.223 -0.135 0.000 2.141 60 L HA -0.171 4.169 4.340 0.000 0.000 0.209 60 L C 2.508 179.370 176.870 -0.014 0.000 1.094 60 L CA 1.515 56.292 54.840 -0.106 0.000 0.763 60 L CB -0.669 41.211 42.059 -0.299 0.000 0.908 60 L HN 0.274 nan 8.230 nan 0.000 0.437 61 E N -0.402 119.760 120.200 -0.064 0.000 2.047 61 E HA -0.222 4.128 4.350 0.000 0.000 0.191 61 E C 2.269 178.850 176.600 -0.031 0.000 0.987 61 E CA 1.060 57.433 56.400 -0.045 0.000 0.799 61 E CB -0.045 29.619 29.700 -0.061 0.000 0.752 61 E HN 0.419 nan 8.360 nan 0.000 0.449 62 A N 0.999 123.798 122.820 -0.034 0.000 1.948 62 A HA -0.231 4.089 4.320 0.000 0.000 0.220 62 A C 1.994 179.570 177.584 -0.013 0.000 1.177 62 A CA 1.639 53.658 52.037 -0.030 0.000 0.636 62 A CB -0.440 18.537 19.000 -0.038 0.000 0.815 62 A HN 0.335 nan 8.150 nan 0.000 0.449 63 Q N -1.526 118.290 119.800 0.026 0.000 2.365 63 Q HA 0.218 4.559 4.340 0.000 0.000 0.203 63 Q C 0.903 176.931 176.000 0.046 0.000 0.929 63 Q CA 0.614 56.470 55.803 0.088 0.000 0.948 63 Q CB 0.196 29.042 28.738 0.180 0.000 1.043 63 Q HN 1.030 nan 8.270 nan 0.000 0.505 64 G N 0.883 109.650 108.800 -0.056 0.000 2.171 64 G HA2 -0.263 3.697 3.960 0.000 0.000 0.238 64 G HA3 -0.263 3.697 3.960 0.000 0.000 0.238 64 G C -0.611 174.018 174.900 -0.452 0.000 1.039 64 G CA -0.161 44.795 45.100 -0.240 0.000 0.759 64 G HN 0.280 nan 8.290 nan 0.000 0.501 65 Y N -0.539 119.724 120.300 -0.062 0.000 2.536 65 Y HA 0.745 5.295 4.550 0.000 0.000 0.347 65 Y C 0.398 176.249 175.900 -0.082 0.000 1.000 65 Y CA -0.278 57.784 58.100 -0.063 0.000 1.051 65 Y CB 2.299 40.720 38.460 -0.065 0.000 1.259 65 Y HN 0.613 nan 8.280 nan 0.000 0.468 66 A N 1.337 124.214 122.820 0.095 0.000 2.413 66 A HA 0.829 5.149 4.320 0.000 0.000 0.307 66 A C -1.538 176.067 177.584 0.035 0.000 1.087 66 A CA -0.746 51.305 52.037 0.023 0.000 0.750 66 A CB 1.133 20.136 19.000 0.005 0.000 1.296 66 A HN 0.483 nan 8.150 nan 0.000 0.423 67 V N 1.081 121.004 119.914 0.014 0.000 2.617 67 V HA 0.513 4.633 4.120 0.000 0.000 0.298 67 V C -0.384 175.751 176.094 0.068 0.000 1.048 67 V CA -0.353 61.985 62.300 0.063 0.000 0.964 67 V CB 1.616 33.508 31.823 0.115 0.000 1.004 67 V HN 0.638 nan 8.190 nan 0.000 0.466 68 V N 5.829 125.791 119.914 0.079 0.000 2.409 68 V HA 0.398 4.518 4.120 0.000 0.000 0.290 68 V C -2.451 173.688 176.094 0.075 0.000 1.017 68 V CA -1.696 60.643 62.300 0.065 0.000 0.841 68 V CB 1.778 33.630 31.823 0.048 0.000 1.003 68 V HN 0.761 nan 8.190 nan 0.000 0.426 69 P HA 0.530 nan 4.420 nan 0.000 0.285 69 P C -0.798 176.531 177.300 0.048 0.000 1.259 69 P CA -0.232 62.913 63.100 0.075 0.000 0.794 69 P CB 1.414 33.171 31.700 0.095 0.000 0.940 70 M N -0.227 119.394 119.600 0.035 0.000 2.970 70 M HA 0.327 4.807 4.480 0.000 0.000 0.284 70 M C 0.220 176.530 176.300 0.016 0.000 1.254 70 M CA -1.076 54.239 55.300 0.024 0.000 0.744 70 M CB 1.124 33.737 32.600 0.023 0.000 1.758 70 M HN 0.269 nan 8.290 nan 0.000 0.428 71 E N 1.890 122.097 120.200 0.012 0.000 2.652 71 E HA -0.141 4.209 4.350 0.000 0.000 0.255 71 E C -0.407 176.195 176.600 0.002 0.000 0.952 71 E CA 0.546 56.950 56.400 0.007 0.000 0.947 71 E CB 0.148 29.852 29.700 0.006 0.000 0.912 71 E HN 0.616 nan 8.360 nan 0.000 0.489 72 N N 4.330 123.030 118.700 -0.000 0.000 2.816 72 N HA -0.189 4.551 4.740 0.000 0.000 0.247 72 N C -1.246 174.257 175.510 -0.013 0.000 1.100 72 N CA 1.200 54.246 53.050 -0.006 0.000 0.687 72 N CB -1.328 37.155 38.487 -0.006 0.000 1.003 72 N HN 0.793 nan 8.380 nan 0.000 0.554 73 D N -1.741 118.650 120.400 -0.014 0.000 2.689 73 D HA -0.185 4.455 4.640 0.000 0.000 0.237 73 D C -0.501 175.779 176.300 -0.033 0.000 1.148 73 D CA 1.087 55.070 54.000 -0.028 0.000 0.656 73 D CB -1.083 39.692 40.800 -0.042 0.000 1.050 73 D HN 0.218 nan 8.370 nan 0.000 0.426 74 V N 1.076 120.981 119.914 -0.015 0.000 2.472 74 V HA 0.433 4.553 4.120 0.000 0.000 0.290 74 V C 0.736 176.834 176.094 0.007 0.000 1.037 74 V CA -0.557 61.737 62.300 -0.010 0.000 0.908 74 V CB 2.119 33.942 31.823 -0.001 0.000 0.985 74 V HN 0.104 nan 8.190 nan 0.000 0.454 75 L N 5.050 126.280 121.223 0.011 0.000 2.325 75 L HA 0.572 4.912 4.340 0.000 0.000 0.281 75 L C -0.205 176.702 176.870 0.062 0.000 1.004 75 L CA -0.505 54.368 54.840 0.056 0.000 0.823 75 L CB 1.726 43.835 42.059 0.083 0.000 1.236 75 L HN 0.559 nan 8.230 nan 0.000 0.415 76 K N 3.044 123.485 120.400 0.068 0.000 2.265 76 K HA 0.524 4.844 4.320 0.000 0.000 0.267 76 K C -1.143 175.502 176.600 0.076 0.000 0.994 76 K CA -0.552 55.771 56.287 0.060 0.000 0.860 76 K CB 1.714 34.241 32.500 0.045 0.000 1.099 76 K HN 0.318 nan 8.250 nan 0.000 0.448 77 V N 5.116 125.074 119.914 0.073 0.000 2.432 77 V HA 0.356 4.477 4.120 0.000 0.000 0.275 77 V C -0.415 175.739 176.094 0.099 0.000 1.043 77 V CA -0.576 61.769 62.300 0.074 0.000 0.925 77 V CB 1.273 33.117 31.823 0.035 0.000 0.985 77 V HN 0.594 nan 8.190 nan 0.000 0.466 78 V N 5.645 125.647 119.914 0.146 0.000 3.007 78 V HA 0.517 4.637 4.120 0.000 0.000 0.311 78 V C -0.177 176.034 176.094 0.195 0.000 1.120 78 V CA -1.026 61.370 62.300 0.160 0.000 0.980 78 V CB 2.555 34.426 31.823 0.080 0.000 1.033 78 V HN 0.909 nan 8.190 nan 0.000 0.429 79 K N 2.230 122.701 120.400 0.118 0.000 2.319 79 K HA 0.418 4.739 4.320 0.000 0.000 0.265 79 K C 0.201 176.732 176.600 -0.114 0.000 1.000 79 K CA -0.098 56.113 56.287 -0.126 0.000 0.943 79 K CB 0.752 33.163 32.500 -0.148 0.000 0.950 79 K HN 0.756 nan 8.250 nan 0.000 0.485 100 G N 0.220 109.020 108.800 0.000 0.000 2.443 100 G HA2 -0.033 3.927 3.960 0.000 0.000 0.219 100 G HA3 -0.033 3.927 3.960 0.000 0.000 0.219 100 G C 0.715 175.615 174.900 -0.001 0.000 1.131 100 G CA 1.533 46.632 45.100 -0.000 0.000 0.775 100 G HN 0.407 nan 8.290 nan 0.000 0.547 101 D N 0.224 120.624 120.400 -0.001 0.000 2.363 101 D HA 0.011 4.651 4.640 0.000 0.000 0.220 101 D C 1.056 177.355 176.300 -0.002 0.000 0.994 101 D CA 0.079 54.078 54.000 -0.002 0.000 0.890 101 D CB 0.086 40.885 40.800 -0.002 0.000 0.906 101 D HN 0.494 nan 8.370 nan 0.000 0.530 102 E N 1.171 121.372 120.200 0.001 0.000 2.415 102 E HA -0.048 4.302 4.350 0.000 0.000 0.260 102 E C 0.039 176.641 176.600 0.003 0.000 1.016 102 E CA -0.280 56.122 56.400 0.003 0.000 0.924 102 E CB 0.425 30.128 29.700 0.005 0.000 0.961 102 E HN -0.125 nan 8.360 nan 0.000 0.459 103 M N 5.279 124.880 119.600 0.002 0.000 2.307 103 M HA 0.073 4.553 4.480 0.000 0.000 0.346 103 M C -0.149 176.158 176.300 0.011 0.000 1.552 103 M CA 0.094 55.394 55.300 0.001 0.000 1.116 103 M CB 0.076 32.671 32.600 -0.009 0.000 1.889 103 M HN 0.404 nan 8.290 nan 0.000 0.460 104 V N 1.479 121.401 119.914 0.012 0.000 3.155 104 V HA 0.923 5.043 4.120 0.000 0.000 0.313 104 V C -0.400 175.709 176.094 0.024 0.000 1.162 104 V CA -0.672 61.640 62.300 0.021 0.000 1.048 104 V CB 2.168 34.000 31.823 0.016 0.000 1.092 104 V HN 0.766 nan 8.190 nan 0.000 0.447 105 T N 1.070 115.646 114.554 0.036 0.000 2.916 105 T HA 0.631 4.981 4.350 0.000 0.000 0.305 105 T C -1.318 173.404 174.700 0.037 0.000 1.119 105 T CA -0.587 61.536 62.100 0.038 0.000 1.008 105 T CB 1.572 70.477 68.868 0.061 0.000 1.129 105 T HN 1.176 nan 8.240 nan 0.000 0.480 106 K N 3.252 123.666 120.400 0.025 0.000 2.535 106 K HA 0.642 4.962 4.320 0.000 0.000 0.251 106 K C -1.850 174.758 176.600 0.013 0.000 0.942 106 K CA -0.683 55.617 56.287 0.021 0.000 0.798 106 K CB 1.958 34.464 32.500 0.009 0.000 1.267 106 K HN 0.418 nan 8.250 nan 0.000 0.434 107 V N 4.202 124.129 119.914 0.023 0.000 2.370 107 V HA 0.310 4.430 4.120 0.000 0.000 0.279 107 V C -0.546 175.555 176.094 0.011 0.000 1.029 107 V CA -0.692 61.618 62.300 0.017 0.000 0.870 107 V CB 1.490 33.335 31.823 0.036 0.000 0.984 107 V HN 0.511 nan 8.190 nan 0.000 0.451 108 V N 8.459 128.372 119.914 -0.002 0.000 2.334 108 V HA 0.367 4.487 4.120 0.000 0.000 0.281 108 V C -2.069 174.030 176.094 0.009 0.000 1.016 108 V CA -1.798 60.503 62.300 0.002 0.000 0.832 108 V CB 1.534 33.354 31.823 -0.006 0.000 0.999 108 V HN 0.723 nan 8.190 nan 0.000 0.439 109 P HA 0.281 nan 4.420 nan 0.000 0.272 109 P C -0.833 176.484 177.300 0.029 0.000 1.223 109 P CA -0.089 63.026 63.100 0.025 0.000 0.784 109 P CB 1.372 33.088 31.700 0.027 0.000 0.923 110 V N 3.511 123.445 119.914 0.034 0.000 2.531 110 V HA 0.377 4.497 4.120 0.000 0.000 0.301 110 V C 1.348 177.465 176.094 0.037 0.000 1.034 110 V CA -0.355 61.968 62.300 0.039 0.000 0.865 110 V CB 1.841 33.692 31.823 0.047 0.000 0.995 110 V HN 0.584 nan 8.190 nan 0.000 0.424 111 R N 2.498 123.020 120.500 0.036 0.000 2.221 111 R HA 0.222 4.563 4.340 0.000 0.000 0.195 111 R C 0.916 177.231 176.300 0.025 0.000 0.956 111 R CA 0.381 56.500 56.100 0.030 0.000 1.064 111 R CB 0.486 30.805 30.300 0.032 0.000 1.049 111 R HN 0.769 nan 8.270 nan 0.000 0.534 112 N N -0.602 118.113 118.700 0.024 0.000 2.171 112 N HA 0.124 4.864 4.740 0.000 0.000 0.212 112 N C -0.706 174.812 175.510 0.013 0.000 1.184 112 N CA 0.188 53.246 53.050 0.013 0.000 0.888 112 N CB 2.173 40.661 38.487 0.002 0.000 1.038 112 N HN -0.107 nan 8.380 nan 0.000 0.517 113 V N 0.301 120.229 119.914 0.022 0.000 3.114 113 V HA 0.299 4.419 4.120 0.000 0.000 0.308 113 V C -0.328 175.785 176.094 0.032 0.000 1.168 113 V CA -1.022 61.292 62.300 0.024 0.000 1.015 113 V CB 2.389 34.228 31.823 0.027 0.000 1.050 113 V HN 0.070 nan 8.190 nan 0.000 0.433 114 S N 1.281 116.998 115.700 0.029 0.000 2.528 114 S HA 0.166 4.636 4.470 0.000 0.000 0.277 114 S C 1.268 175.901 174.600 0.056 0.000 1.297 114 S CA 0.015 58.236 58.200 0.035 0.000 1.052 114 S CB 1.262 64.474 63.200 0.020 0.000 0.917 114 S HN 1.262 nan 8.310 nan 0.000 0.492 115 V N 4.209 124.175 119.914 0.087 0.000 2.568 115 V HA -0.090 4.030 4.120 0.000 0.000 0.253 115 V C 2.267 178.454 176.094 0.155 0.000 1.072 115 V CA 1.184 63.580 62.300 0.161 0.000 1.084 115 V CB -0.881 31.092 31.823 0.251 0.000 0.676 115 V HN 0.789 nan 8.190 nan 0.000 0.469 116 R N 0.633 121.146 120.500 0.023 0.000 2.236 116 R HA 0.040 4.380 4.340 0.000 0.000 0.208 116 R C 2.100 178.373 176.300 -0.046 0.000 1.036 116 R CA 1.109 57.146 56.100 -0.105 0.000 1.001 116 R CB -0.503 29.711 30.300 -0.143 0.000 0.896 116 R HN 0.709 nan 8.270 nan 0.000 0.464 117 E N 0.586 120.787 120.200 0.002 0.000 2.265 117 E HA -0.100 4.250 4.350 0.000 0.000 0.196 117 E C 1.450 178.067 176.600 0.028 0.000 0.996 117 E CA 0.716 57.122 56.400 0.009 0.000 0.832 117 E CB 0.006 29.715 29.700 0.016 0.000 0.756 117 E HN 0.258 nan 8.360 nan 0.000 0.491 118 L N -0.193 121.068 121.223 0.063 0.000 2.567 118 L HA 0.158 4.498 4.340 0.000 0.000 0.225 118 L C 2.279 179.216 176.870 0.113 0.000 1.119 118 L CA -0.031 54.863 54.840 0.090 0.000 0.871 118 L CB -0.060 42.072 42.059 0.121 0.000 1.036 118 L HN 0.083 nan 8.230 nan 0.000 0.459 119 A N 1.421 124.286 122.820 0.076 0.000 1.908 119 A HA -0.110 4.210 4.320 0.000 0.000 0.218 119 A C -0.122 177.497 177.584 0.058 0.000 1.181 119 A CA 1.639 53.714 52.037 0.063 0.000 0.627 119 A CB -1.561 17.332 19.000 -0.178 0.000 0.818 119 A HN 0.262 nan 8.150 nan 0.000 0.445 120 P HA -0.131 nan 4.420 nan 0.000 0.216 120 P C 1.677 178.996 177.300 0.031 0.000 1.153 120 P CA 1.384 64.496 63.100 0.019 0.000 0.848 120 P CB -0.267 31.436 31.700 0.006 0.000 0.787 121 I N -4.092 116.500 120.570 0.037 0.000 2.546 121 I HA -0.099 4.071 4.170 0.000 0.000 0.255 121 I C 1.892 178.034 176.117 0.042 0.000 1.163 121 I CA 1.311 62.632 61.300 0.034 0.000 1.457 121 I CB -0.996 37.023 38.000 0.031 0.000 1.092 121 I HN -0.156 nan 8.210 nan 0.000 0.434 122 L N 0.759 122.021 121.223 0.065 0.000 2.141 122 L HA -0.056 4.284 4.340 0.000 0.000 0.209 122 L C 2.882 179.788 176.870 0.060 0.000 1.094 122 L CA 1.178 56.059 54.840 0.068 0.000 0.763 122 L CB -0.564 41.558 42.059 0.105 0.000 0.908 122 L HN 0.225 nan 8.230 nan 0.000 0.437 123 R N -0.232 120.306 120.500 0.063 0.000 2.075 123 R HA -0.193 4.147 4.340 0.000 0.000 0.232 123 R C 2.296 178.613 176.300 0.029 0.000 1.126 123 R CA 1.301 57.429 56.100 0.046 0.000 0.963 123 R CB -0.241 30.082 30.300 0.039 0.000 0.858 123 R HN 0.371 nan 8.270 nan 0.000 0.435 124 Q N 0.501 120.316 119.800 0.025 0.000 2.061 124 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 124 Q C 2.067 178.077 176.000 0.016 0.000 0.984 124 Q CA 1.950 57.764 55.803 0.018 0.000 0.846 124 Q CB -0.035 28.713 28.738 0.017 0.000 0.902 124 Q HN 0.156 nan 8.270 nan 0.000 0.421 125 M N 0.018 119.629 119.600 0.019 0.000 2.175 125 M HA -0.061 4.419 4.480 0.000 0.000 0.264 125 M C 1.639 177.946 176.300 0.012 0.000 1.063 125 M CA 1.472 56.781 55.300 0.015 0.000 1.119 125 M CB -0.059 32.550 32.600 0.016 0.000 1.377 125 M HN 0.329 nan 8.290 nan 0.000 0.415 126 I N -0.038 120.540 120.570 0.014 0.000 2.493 126 I HA -0.232 3.938 4.170 0.000 0.000 0.254 126 I C 1.186 177.308 176.117 0.007 0.000 1.160 126 I CA 0.858 62.164 61.300 0.010 0.000 1.445 126 I CB -0.488 37.520 38.000 0.013 0.000 1.086 126 I HN 0.231 nan 8.210 nan 0.000 0.433 127 D N -0.023 120.382 120.400 0.009 0.000 2.269 127 D HA -0.076 4.564 4.640 0.000 0.000 0.208 127 D C 2.161 178.463 176.300 0.004 0.000 0.963 127 D CA 0.855 54.859 54.000 0.006 0.000 0.864 127 D CB 0.152 40.956 40.800 0.006 0.000 0.936 127 D HN 0.122 nan 8.370 nan 0.000 0.505 128 S N -0.446 115.256 115.700 0.004 0.000 2.524 128 S HA 0.145 4.615 4.470 0.000 0.000 0.216 128 S C 1.836 176.437 174.600 0.001 0.000 0.987 128 S CA 0.366 58.568 58.200 0.003 0.000 0.909 128 S CB 0.517 63.719 63.200 0.004 0.000 0.781 128 S HN 0.294 nan 8.310 nan 0.000 0.521 129 A N 1.152 123.972 122.820 0.001 0.000 2.123 129 A HA 0.541 4.861 4.320 0.000 0.000 0.214 129 A C 1.413 178.995 177.584 -0.002 0.000 1.152 129 A CA 0.856 52.893 52.037 -0.001 0.000 0.728 129 A CB -0.739 18.260 19.000 -0.001 0.000 0.814 129 A HN 0.714 nan 8.150 nan 0.000 0.464 130 G N -0.675 108.124 108.800 -0.003 0.000 2.527 130 G HA2 -0.010 3.950 3.960 0.000 0.000 0.227 130 G HA3 -0.010 3.950 3.960 0.000 0.000 0.227 130 G C 0.233 175.129 174.900 -0.006 0.000 1.291 130 G CA 0.281 45.378 45.100 -0.004 0.000 0.904 130 G HN 1.713 nan 8.290 nan 0.000 0.577 131 S N -0.991 114.704 115.700 -0.008 0.000 2.747 131 S HA 0.751 5.221 4.470 0.000 0.000 0.300 131 S C 1.334 175.926 174.600 -0.012 0.000 1.121 131 S CA 0.673 58.867 58.200 -0.010 0.000 0.995 131 S CB 1.520 64.712 63.200 -0.012 0.000 1.113 131 S HN 2.937 nan 8.310 nan 0.000 0.547 132 G N 0.849 109.640 108.800 -0.015 0.000 2.160 132 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 132 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 132 G C -0.407 174.482 174.900 -0.018 0.000 1.008 132 G CA -0.010 45.079 45.100 -0.019 0.000 0.724 132 G HN 0.790 nan 8.290 nan 0.000 0.514 133 N N -0.771 117.920 118.700 -0.015 0.000 2.238 133 N HA 0.656 5.396 4.740 0.000 0.000 0.302 133 N C -0.883 174.618 175.510 -0.015 0.000 1.072 133 N CA -0.366 52.675 53.050 -0.015 0.000 0.792 133 N CB 2.712 41.193 38.487 -0.011 0.000 1.425 133 N HN 0.117 nan 8.380 nan 0.000 0.478 134 V N 1.542 121.443 119.914 -0.021 0.000 2.612 134 V HA 0.291 4.411 4.120 0.000 0.000 0.301 134 V C -0.379 175.686 176.094 -0.049 0.000 1.059 134 V CA -0.802 61.483 62.300 -0.025 0.000 0.886 134 V CB 2.248 34.056 31.823 -0.026 0.000 1.007 134 V HN 0.339 nan 8.190 nan 0.000 0.426 135 V N 4.825 124.704 119.914 -0.058 0.000 2.394 135 V HA 0.453 4.574 4.120 0.000 0.000 0.282 135 V C 0.018 175.989 176.094 -0.206 0.000 1.031 135 V CA -0.440 61.761 62.300 -0.165 0.000 0.881 135 V CB 1.517 33.235 31.823 -0.174 0.000 0.982 135 V HN 0.953 nan 8.190 nan 0.000 0.451 136 N N 2.995 121.525 118.700 -0.283 0.000 2.384 136 N HA 0.658 5.398 4.740 0.000 0.000 0.301 136 N C -1.685 173.591 175.510 -0.389 0.000 1.133 136 N CA -0.633 52.303 53.050 -0.190 0.000 0.853 136 N CB 1.961 40.405 38.487 -0.071 0.000 1.241 136 N HN 0.583 nan 8.380 nan 0.000 0.502 137 Y N -0.178 120.124 120.300 0.004 0.000 2.350 137 Y HA 0.292 4.842 4.550 0.000 0.000 0.338 137 Y C -0.439 175.468 175.900 0.012 0.000 0.961 137 Y CA -0.908 57.197 58.100 0.009 0.000 1.100 137 Y CB 1.376 39.840 38.460 0.007 0.000 1.179 137 Y HN 0.361 nan 8.280 nan 0.000 0.454 138 D N 4.041 124.521 120.400 0.133 0.000 2.168 138 D HA 0.260 4.900 4.640 0.000 0.000 0.246 138 D C -1.946 174.412 176.300 0.095 0.000 1.050 138 D CA -2.292 51.765 54.000 0.094 0.000 0.857 138 D CB 2.385 43.224 40.800 0.065 0.000 1.169 138 D HN 0.259 nan 8.370 nan 0.000 0.453 139 P HA -0.128 nan 4.420 nan 0.000 0.218 139 P C 1.064 178.397 177.300 0.054 0.000 1.146 139 P CA 0.963 64.098 63.100 0.059 0.000 0.813 139 P CB 0.122 31.851 31.700 0.048 0.000 0.778 140 S N -1.722 114.011 115.700 0.055 0.000 2.660 140 S HA -0.010 4.460 4.470 0.000 0.000 0.223 140 S C 0.787 175.417 174.600 0.050 0.000 0.963 140 S CA 0.302 58.531 58.200 0.048 0.000 0.932 140 S CB -1.438 61.790 63.200 0.047 0.000 0.775 140 S HN 0.069 nan 8.310 nan 0.000 0.531 141 N N -0.364 118.372 118.700 0.060 0.000 2.816 141 N HA -0.154 4.587 4.740 0.000 0.000 0.247 141 N C -0.535 175.010 175.510 0.058 0.000 1.100 141 N CA 0.853 53.942 53.050 0.065 0.000 0.687 141 N CB -1.873 36.645 38.487 0.052 0.000 1.003 141 N HN 0.865 nan 8.380 nan 0.000 0.554 142 V N -1.880 118.067 119.914 0.055 0.000 2.864 142 V HA 0.784 4.904 4.120 0.000 0.000 0.314 142 V C 0.456 176.556 176.094 0.010 0.000 1.073 142 V CA -0.957 61.363 62.300 0.034 0.000 0.956 142 V CB 2.187 34.028 31.823 0.030 0.000 1.023 142 V HN 0.123 nan 8.190 nan 0.000 0.435 143 I N 4.405 124.953 120.570 -0.037 0.000 2.362 143 I HA 0.445 4.615 4.170 0.000 0.000 0.289 143 I C -0.008 176.038 176.117 -0.118 0.000 0.994 143 I CA -0.356 60.856 61.300 -0.147 0.000 1.158 143 I CB 1.692 39.582 38.000 -0.184 0.000 1.315 143 I HN 0.730 nan 8.210 nan 0.000 0.451 144 M N 7.614 127.134 119.600 -0.132 0.000 2.233 144 M HA 0.526 5.007 4.480 0.000 0.000 0.355 144 M C -1.604 174.635 176.300 -0.103 0.000 1.191 144 M CA -0.282 54.972 55.300 -0.076 0.000 1.101 144 M CB 0.940 33.517 32.600 -0.037 0.000 1.592 144 M HN 0.474 nan 8.290 nan 0.000 0.461 145 L N 4.683 125.870 121.223 -0.061 0.000 2.349 145 L HA 0.504 4.844 4.340 0.000 0.000 0.278 145 L C -0.819 176.035 176.870 -0.027 0.000 0.996 145 L CA -0.587 54.219 54.840 -0.057 0.000 0.825 145 L CB 2.053 44.084 42.059 -0.047 0.000 1.243 145 L HN 0.662 nan 8.230 nan 0.000 0.412 146 T N 1.962 116.500 114.554 -0.027 0.000 2.791 146 T HA 0.804 5.154 4.350 0.000 0.000 0.288 146 T C 0.250 174.941 174.700 -0.015 0.000 0.999 146 T CA -0.516 61.577 62.100 -0.013 0.000 0.952 146 T CB 1.836 70.696 68.868 -0.013 0.000 0.938 146 T HN 0.904 nan 8.240 nan 0.000 0.444 147 G N 2.361 111.155 108.800 -0.009 0.000 2.364 147 G HA2 0.394 4.354 3.960 0.000 0.000 0.286 147 G HA3 0.394 4.354 3.960 0.000 0.000 0.286 147 G C -1.535 173.361 174.900 -0.006 0.000 1.241 147 G CA -1.070 44.023 45.100 -0.010 0.000 0.887 147 G HN 0.609 nan 8.290 nan 0.000 0.484 148 R N 0.195 120.691 120.500 -0.007 0.000 2.490 148 R HA 0.515 4.855 4.340 0.000 0.000 0.278 148 R C 1.618 177.917 176.300 -0.002 0.000 1.069 148 R CA 0.249 56.346 56.100 -0.004 0.000 1.080 148 R CB 1.410 31.707 30.300 -0.005 0.000 1.030 148 R HN 0.672 nan 8.270 nan 0.000 0.491 149 A N 1.970 124.790 122.820 -0.000 0.000 1.915 149 A HA -0.289 4.031 4.320 0.000 0.000 0.220 149 A C 2.158 179.741 177.584 -0.001 0.000 1.198 149 A CA 2.508 54.546 52.037 0.001 0.000 0.647 149 A CB -0.875 18.126 19.000 0.002 0.000 0.825 149 A HN 0.885 nan 8.150 nan 0.000 0.456 150 S N -0.608 115.092 115.700 -0.001 0.000 2.368 150 S HA -0.140 4.331 4.470 0.000 0.000 0.225 150 S C 1.766 176.364 174.600 -0.002 0.000 1.030 150 S CA 1.598 59.797 58.200 -0.002 0.000 0.999 150 S CB -1.058 62.141 63.200 -0.002 0.000 0.844 150 S HN 0.313 nan 8.310 nan 0.000 0.459 151 V N 1.707 121.619 119.914 -0.003 0.000 2.307 151 V HA -0.096 4.024 4.120 0.000 0.000 0.245 151 V C 2.695 178.786 176.094 -0.005 0.000 1.045 151 V CA 1.548 63.846 62.300 -0.004 0.000 1.024 151 V CB -0.779 31.041 31.823 -0.005 0.000 0.651 151 V HN 0.462 nan 8.190 nan 0.000 0.449 152 V N 0.333 120.243 119.914 -0.006 0.000 2.490 152 V HA -0.244 3.876 4.120 0.000 0.000 0.250 152 V C 2.562 178.652 176.094 -0.006 0.000 1.061 152 V CA 2.141 64.436 62.300 -0.008 0.000 1.064 152 V CB -0.616 31.204 31.823 -0.006 0.000 0.670 152 V HN 0.657 nan 8.190 nan 0.000 0.461 153 E N 0.915 121.113 120.200 -0.003 0.000 2.051 153 E HA -0.235 4.115 4.350 0.000 0.000 0.192 153 E C 2.280 178.879 176.600 -0.002 0.000 0.991 153 E CA 1.686 58.084 56.400 -0.002 0.000 0.799 153 E CB -0.273 29.425 29.700 -0.002 0.000 0.748 153 E HN 0.472 nan 8.360 nan 0.000 0.449 154 R N -0.516 119.983 120.500 -0.001 0.000 2.075 154 R HA 0.050 4.391 4.340 0.000 0.000 0.232 154 R C 2.559 178.860 176.300 0.001 0.000 1.126 154 R CA 1.332 57.432 56.100 0.000 0.000 0.963 154 R CB -0.314 29.986 30.300 0.001 0.000 0.858 154 R HN 0.233 nan 8.270 nan 0.000 0.435 155 L N -0.330 120.892 121.223 -0.002 0.000 2.046 155 L HA -0.199 4.141 4.340 0.000 0.000 0.208 155 L C 2.229 179.097 176.870 -0.003 0.000 1.077 155 L CA 1.544 56.382 54.840 -0.004 0.000 0.747 155 L CB -0.655 41.396 42.059 -0.013 0.000 0.896 155 L HN 0.273 nan 8.230 nan 0.000 0.432 156 T N -0.997 113.554 114.554 -0.005 0.000 2.720 156 T HA -0.221 4.129 4.350 0.000 0.000 0.268 156 T C 1.731 176.433 174.700 0.003 0.000 1.037 156 T CA 1.419 63.518 62.100 -0.002 0.000 1.144 156 T CB -0.213 68.653 68.868 -0.003 0.000 0.864 156 T HN 0.370 nan 8.240 nan 0.000 0.444 157 E N 0.273 120.475 120.200 0.002 0.000 2.058 157 E HA -0.119 4.231 4.350 0.000 0.000 0.194 157 E C 2.363 178.969 176.600 0.011 0.000 0.997 157 E CA 1.105 57.507 56.400 0.004 0.000 0.801 157 E CB -0.227 29.475 29.700 0.002 0.000 0.746 157 E HN 0.245 nan 8.360 nan 0.000 0.450 158 V N 1.182 121.104 119.914 0.013 0.000 2.307 158 V HA -0.260 3.860 4.120 0.000 0.000 0.245 158 V C 2.236 178.346 176.094 0.028 0.000 1.045 158 V CA 1.571 63.883 62.300 0.020 0.000 1.024 158 V CB -0.378 31.457 31.823 0.021 0.000 0.651 158 V HN 0.272 nan 8.190 nan 0.000 0.449 159 I N -0.327 120.258 120.570 0.025 0.000 2.163 159 I HA -0.339 3.832 4.170 0.000 0.000 0.243 159 I C 2.692 178.831 176.117 0.037 0.000 1.085 159 I CA 1.753 63.071 61.300 0.031 0.000 1.347 159 I CB -0.394 37.618 38.000 0.019 0.000 1.044 159 I HN 0.374 nan 8.210 nan 0.000 0.408 160 Q N -0.061 119.757 119.800 0.031 0.000 2.119 160 Q HA -0.207 4.133 4.340 0.000 0.000 0.201 160 Q C 2.365 178.402 176.000 0.061 0.000 0.972 160 Q CA 1.175 57.002 55.803 0.039 0.000 0.847 160 Q CB -0.172 28.577 28.738 0.017 0.000 0.903 160 Q HN 0.390 nan 8.270 nan 0.000 0.433 161 R N 0.325 120.854 120.500 0.049 0.000 2.070 161 R HA -0.139 4.201 4.340 0.000 0.000 0.233 161 R C 2.119 178.468 176.300 0.082 0.000 1.137 161 R CA 1.475 57.614 56.100 0.064 0.000 0.945 161 R CB -0.178 30.147 30.300 0.041 0.000 0.845 161 R HN 0.120 nan 8.270 nan 0.000 0.430 162 V N 1.401 121.351 119.914 0.059 0.000 2.407 162 V HA -0.218 3.902 4.120 0.000 0.000 0.248 162 V C 1.996 178.122 176.094 0.053 0.000 1.055 162 V CA 2.069 64.399 62.300 0.051 0.000 1.049 162 V CB -0.579 31.270 31.823 0.042 0.000 0.662 162 V HN 0.404 nan 8.190 nan 0.000 0.455 163 D N -0.395 120.044 120.400 0.065 0.000 2.097 163 D HA -0.204 4.437 4.640 0.000 0.000 0.197 163 D C 2.105 178.449 176.300 0.073 0.000 0.984 163 D CA 1.639 55.676 54.000 0.062 0.000 0.826 163 D CB -0.185 40.654 40.800 0.064 0.000 0.973 163 D HN 0.611 nan 8.370 nan 0.000 0.460 164 H N -0.220 118.858 119.070 0.012 0.000 2.387 164 H HA 0.055 4.611 4.556 0.000 0.000 0.299 164 H C 1.745 177.079 175.328 0.010 0.000 1.090 164 H CA 1.965 58.019 56.048 0.010 0.000 1.332 164 H CB -0.184 29.583 29.762 0.009 0.000 1.386 164 H HN 0.127 nan 8.280 nan 0.000 0.516 165 A N -0.141 122.695 122.820 0.026 0.000 2.019 165 A HA 0.017 4.338 4.320 0.000 0.000 0.219 165 A C 2.202 179.752 177.584 -0.057 0.000 1.164 165 A CA 1.189 53.214 52.037 -0.020 0.000 0.644 165 A CB -0.790 18.228 19.000 0.030 0.000 0.805 165 A HN 0.529 nan 8.150 nan 0.000 0.449 166 G N -0.869 107.905 108.800 -0.044 0.000 3.782 166 G HA2 0.340 4.300 3.960 0.000 0.000 0.288 166 G HA3 0.340 4.300 3.960 0.000 0.000 0.288 166 G C 0.084 174.949 174.900 -0.059 0.000 1.300 166 G CA 0.287 45.364 45.100 -0.038 0.000 1.261 166 G HN 0.375 nan 8.290 nan 0.000 0.591 167 N N -0.343 118.291 118.700 -0.111 0.000 2.498 167 N HA 0.065 4.805 4.740 0.000 0.000 0.272 167 N C 0.089 175.508 175.510 -0.152 0.000 1.534 167 N CA -0.492 52.489 53.050 -0.117 0.000 0.873 167 N CB 0.268 38.685 38.487 -0.118 0.000 1.415 167 N HN 0.136 nan 8.380 nan 0.000 0.496 168 R N 0.128 120.554 120.500 -0.124 0.000 2.594 168 R HA 0.242 4.582 4.340 0.000 0.000 0.272 168 R C 0.535 176.797 176.300 -0.063 0.000 1.074 168 R CA 0.026 56.064 56.100 -0.104 0.000 1.105 168 R CB 0.485 30.743 30.300 -0.070 0.000 1.008 168 R HN 0.331 nan 8.270 nan 0.000 0.472 169 T N -0.553 113.973 114.554 -0.047 0.000 2.918 169 T HA 0.148 4.498 4.350 0.000 0.000 0.302 169 T C 0.038 174.727 174.700 -0.019 0.000 1.045 169 T CA -0.563 61.522 62.100 -0.026 0.000 1.114 169 T CB 0.866 69.725 68.868 -0.014 0.000 0.965 169 T HN 0.492 nan 8.240 nan 0.000 0.540 170 E N 0.833 121.024 120.200 -0.014 0.000 2.263 170 E HA 0.518 4.868 4.350 0.000 0.000 0.264 170 E C -0.658 175.938 176.600 -0.006 0.000 0.923 170 E CA -0.901 55.492 56.400 -0.011 0.000 0.802 170 E CB 1.793 31.487 29.700 -0.011 0.000 1.228 170 E HN 0.740 nan 8.360 nan 0.000 0.417 171 E N 1.218 121.415 120.200 -0.005 0.000 2.335 171 E HA 0.268 4.618 4.350 0.000 0.000 0.280 171 E C -1.709 174.889 176.600 -0.002 0.000 0.918 171 E CA -0.553 55.846 56.400 -0.003 0.000 0.765 171 E CB 2.227 31.926 29.700 -0.002 0.000 1.218 171 E HN 0.205 nan 8.360 nan 0.000 0.425 172 V N 5.435 125.348 119.914 -0.002 0.000 2.350 172 V HA 0.424 4.544 4.120 0.000 0.000 0.276 172 V C 0.135 176.229 176.094 -0.001 0.000 1.028 172 V CA -0.472 61.828 62.300 -0.001 0.000 0.860 172 V CB 0.934 32.756 31.823 -0.001 0.000 0.990 172 V HN 0.524 nan 8.190 nan 0.000 0.453 173 I N 8.107 128.676 120.570 -0.001 0.000 2.359 173 I HA 0.378 4.548 4.170 0.000 0.000 0.284 173 I C -2.268 173.849 176.117 -0.000 0.000 1.018 173 I CA -1.837 59.463 61.300 -0.000 0.000 1.173 173 I CB 2.114 40.114 38.000 0.000 0.000 1.326 173 I HN 0.439 nan 8.210 nan 0.000 0.462 174 P HA 0.354 nan 4.420 nan 0.000 0.282 174 P C -1.023 176.278 177.300 0.000 0.000 1.249 174 P CA -0.354 62.746 63.100 0.000 0.000 0.806 174 P CB 1.377 33.077 31.700 0.000 0.000 0.984 175 L N 2.312 123.535 121.223 0.000 0.000 2.334 175 L HA 0.365 4.705 4.340 0.000 0.000 0.276 175 L C 0.880 177.750 176.870 0.000 0.000 1.014 175 L CA -0.618 54.222 54.840 0.000 0.000 0.815 175 L CB 1.484 43.543 42.059 0.000 0.000 1.268 175 L HN 0.235 nan 8.230 nan 0.000 0.428 176 D N 0.385 120.785 120.400 0.000 0.000 2.259 176 D HA -0.020 4.620 4.640 0.000 0.000 0.216 176 D C 1.090 177.390 176.300 0.000 0.000 0.961 176 D CA 1.099 55.099 54.000 0.000 0.000 0.878 176 D CB 0.372 41.172 40.800 0.000 0.000 1.009 176 D HN 0.484 nan 8.370 nan 0.000 0.490 177 N N 0.434 119.134 118.700 0.000 0.000 2.591 177 N HA 0.183 4.923 4.740 0.000 0.000 0.200 177 N C 0.480 175.991 175.510 0.000 0.000 1.040 177 N CA 0.249 53.299 53.050 0.000 0.000 0.911 177 N CB -0.121 38.367 38.487 0.000 0.000 1.259 177 N HN 0.005 nan 8.380 nan 0.000 0.438 178 A N 0.389 123.209 122.820 0.000 0.000 2.386 178 A HA 0.362 4.682 4.320 0.000 0.000 0.248 178 A C 0.397 177.981 177.584 0.000 0.000 1.082 178 A CA -0.148 51.889 52.037 0.000 0.000 0.789 178 A CB 0.127 19.128 19.000 0.000 0.000 1.025 178 A HN 0.139 nan 8.150 nan 0.000 0.490 179 S N 1.041 116.741 115.700 0.000 0.000 2.455 179 S HA 0.369 4.839 4.470 0.000 0.000 0.278 179 S C 1.350 175.950 174.600 0.000 0.000 1.216 179 S CA -0.095 58.105 58.200 0.000 0.000 1.055 179 S CB 0.199 63.399 63.200 0.000 0.000 0.939 179 S HN 1.274 nan 8.310 nan 0.000 0.494 180 A N 4.677 127.497 122.820 -0.000 0.000 1.917 180 A HA -0.108 4.212 4.320 0.000 0.000 0.219 180 A C 2.417 180.001 177.584 -0.000 0.000 1.182 180 A CA 2.235 54.272 52.037 -0.000 0.000 0.633 180 A CB -1.250 17.749 19.000 -0.000 0.000 0.819 180 A HN 1.167 nan 8.150 nan 0.000 0.448 181 S N -0.183 115.517 115.700 -0.000 0.000 2.402 181 S HA -0.176 4.295 4.470 0.000 0.000 0.229 181 S C 1.790 176.390 174.600 -0.000 0.000 1.021 181 S CA 1.487 59.687 58.200 -0.000 0.000 0.974 181 S CB -0.278 62.922 63.200 -0.000 0.000 0.800 181 S HN 0.635 nan 8.310 nan 0.000 0.484 182 E N 2.234 122.434 120.200 -0.000 0.000 2.015 182 E HA -0.063 4.287 4.350 0.000 0.000 0.191 182 E C 1.866 178.467 176.600 0.000 0.000 0.991 182 E CA 1.645 58.045 56.400 0.000 0.000 0.802 182 E CB -0.767 28.933 29.700 0.000 0.000 0.759 182 E HN 0.611 nan 8.360 nan 0.000 0.447 183 I N 0.730 121.300 120.570 0.000 0.000 2.248 183 I HA -0.319 3.852 4.170 0.000 0.000 0.248 183 I C 2.404 178.521 176.117 0.000 0.000 1.107 183 I CA 1.256 62.556 61.300 0.000 0.000 1.373 183 I CB -0.571 37.429 38.000 0.000 0.000 1.055 183 I HN 0.271 nan 8.210 nan 0.000 0.418 184 A N 0.816 123.636 122.820 -0.000 0.000 1.897 184 A HA -0.162 4.158 4.320 0.000 0.000 0.215 184 A C 2.378 179.962 177.584 -0.000 0.000 1.181 184 A CA 1.157 53.194 52.037 -0.000 0.000 0.620 184 A CB -0.450 18.550 19.000 -0.001 0.000 0.821 184 A HN 0.293 nan 8.150 nan 0.000 0.443 185 R N -0.649 119.851 120.500 -0.000 0.000 2.082 185 R HA -0.107 4.233 4.340 0.000 0.000 0.234 185 R C 2.075 178.376 176.300 0.000 0.000 1.136 185 R CA 1.654 57.754 56.100 0.000 0.000 0.935 185 R CB -0.787 29.513 30.300 0.000 0.000 0.842 185 R HN 0.341 nan 8.270 nan 0.000 0.430 186 V N 1.512 121.426 119.914 0.000 0.000 2.255 186 V HA -0.247 3.873 4.120 0.000 0.000 0.247 186 V C 2.292 178.386 176.094 0.001 0.000 1.051 186 V CA 1.840 64.140 62.300 0.001 0.000 1.018 186 V CB -0.423 31.400 31.823 0.001 0.000 0.641 186 V HN 0.305 nan 8.190 nan 0.000 0.445 187 L N -0.329 120.894 121.223 0.001 0.000 2.201 187 L HA -0.127 4.213 4.340 0.000 0.000 0.212 187 L C 2.473 179.344 176.870 0.001 0.000 1.105 187 L CA 1.225 56.065 54.840 0.001 0.000 0.775 187 L CB -0.466 41.593 42.059 0.001 0.000 0.913 187 L HN 0.365 nan 8.230 nan 0.000 0.440 188 E N 0.013 120.214 120.200 0.001 0.000 2.347 188 E HA -0.117 4.233 4.350 0.000 0.000 0.196 188 E C 2.115 178.716 176.600 0.001 0.000 1.008 188 E CA 0.710 57.110 56.400 0.000 0.000 0.852 188 E CB 0.072 29.773 29.700 0.000 0.000 0.783 188 E HN 0.219 nan 8.360 nan 0.000 0.505 189 S N -0.064 115.636 115.700 0.001 0.000 2.419 189 S HA -0.076 4.394 4.470 0.000 0.000 0.233 189 S C 1.678 176.279 174.600 0.001 0.000 1.016 189 S CA 0.814 59.014 58.200 0.001 0.000 0.974 189 S CB -0.157 63.044 63.200 0.001 0.000 0.786 189 S HN 0.293 nan 8.310 nan 0.000 0.492 190 L N 0.992 122.216 121.223 0.002 0.000 2.007 190 L HA -0.022 4.318 4.340 0.000 0.000 0.205 190 L C 1.971 178.843 176.870 0.002 0.000 1.073 190 L CA 1.100 55.942 54.840 0.002 0.000 0.744 190 L CB -1.473 40.587 42.059 0.002 0.000 0.898 190 L HN 0.383 nan 8.230 nan 0.000 0.435 206 I N 1.084 121.653 120.570 -0.002 0.000 2.571 206 I HA 0.650 4.820 4.170 0.000 0.000 0.289 206 I C -0.395 175.721 176.117 -0.002 0.000 1.115 206 I CA -1.059 60.240 61.300 -0.002 0.000 1.045 206 I CB 2.174 40.174 38.000 -0.001 0.000 1.238 206 I HN 0.194 nan 8.210 nan 0.000 0.424 207 V N 3.333 123.246 119.914 -0.002 0.000 2.823 207 V HA 0.818 4.938 4.120 0.000 0.000 0.312 207 V C 0.166 176.259 176.094 -0.002 0.000 1.072 207 V CA -0.689 61.610 62.300 -0.002 0.000 0.937 207 V CB 1.937 33.759 31.823 -0.003 0.000 1.013 207 V HN 0.859 nan 8.190 nan 0.000 0.430 208 A N 1.461 124.280 122.820 -0.001 0.000 2.295 208 A HA 0.770 5.090 4.320 0.000 0.000 0.318 208 A C -0.612 176.972 177.584 -0.001 0.000 1.134 208 A CA -0.243 51.794 52.037 -0.001 0.000 0.827 208 A CB 0.960 19.960 19.000 -0.001 0.000 1.136 208 A HN 0.925 nan 8.150 nan 0.000 0.493 209 D N 0.589 120.989 120.400 -0.001 0.000 2.405 209 D HA 0.162 4.802 4.640 0.000 0.000 0.264 209 D C 0.606 176.905 176.300 -0.001 0.000 1.240 209 D CA -0.186 53.814 54.000 -0.001 0.000 0.893 209 D CB 0.445 41.244 40.800 -0.001 0.000 1.198 209 D HN 0.635 nan 8.370 nan 0.000 0.514 210 E N 1.953 122.152 120.200 -0.001 0.000 2.516 210 E HA -0.122 4.228 4.350 0.000 0.000 0.199 210 E C 1.122 177.722 176.600 -0.000 0.000 1.069 210 E CA 0.155 56.555 56.400 -0.000 0.000 0.876 210 E CB -0.046 29.654 29.700 -0.000 0.000 0.843 210 E HN 0.450 nan 8.360 nan 0.000 0.530 211 R N -0.002 120.498 120.500 -0.000 0.000 2.297 211 R HA 0.128 4.468 4.340 0.000 0.000 0.197 211 R C 0.639 176.939 176.300 -0.000 0.000 0.943 211 R CA 0.821 56.920 56.100 -0.000 0.000 1.038 211 R CB 0.073 30.373 30.300 -0.000 0.000 0.957 211 R HN -0.023 nan 8.270 nan 0.000 0.484 212 T N 0.221 114.775 114.554 -0.000 0.000 3.111 212 T HA 0.072 4.422 4.350 0.000 0.000 0.284 212 T C -0.118 174.582 174.700 -0.000 0.000 0.983 212 T CA -0.322 61.778 62.100 -0.000 0.000 0.900 212 T CB 0.106 68.974 68.868 -0.000 0.000 1.132 212 T HN 0.317 nan 8.240 nan 0.000 0.531 213 N N 2.063 120.763 118.700 -0.000 0.000 2.702 213 N HA -0.182 4.558 4.740 0.000 0.000 0.255 213 N C -0.672 174.838 175.510 -0.000 0.000 0.983 213 N CA 0.516 53.566 53.050 -0.000 0.000 0.768 213 N CB -0.969 37.518 38.487 -0.000 0.000 0.918 213 N HN 0.322 nan 8.380 nan 0.000 0.540 214 S N -1.318 114.382 115.700 -0.000 0.000 2.739 214 S HA 0.813 5.283 4.470 0.000 0.000 0.306 214 S C -0.388 174.212 174.600 -0.001 0.000 1.115 214 S CA -0.693 57.507 58.200 -0.000 0.000 0.985 214 S CB 2.425 65.625 63.200 -0.000 0.000 1.133 214 S HN 0.065 nan 8.310 nan 0.000 0.541 215 V N 1.450 121.364 119.914 -0.001 0.000 2.789 215 V HA 0.553 4.673 4.120 0.000 0.000 0.311 215 V C -1.428 174.666 176.094 -0.001 0.000 1.073 215 V CA -0.610 61.690 62.300 -0.001 0.000 0.921 215 V CB 1.784 33.606 31.823 -0.001 0.000 1.009 215 V HN 0.687 nan 8.190 nan 0.000 0.426 216 I N 4.410 124.979 120.570 -0.002 0.000 2.382 216 I HA 0.566 4.736 4.170 0.000 0.000 0.286 216 I C -0.135 175.980 176.117 -0.003 0.000 1.002 216 I CA -0.434 60.865 61.300 -0.003 0.000 1.135 216 I CB 1.893 39.891 38.000 -0.003 0.000 1.288 216 I HN 0.498 nan 8.210 nan 0.000 0.448 217 V N 2.096 122.008 119.914 -0.003 0.000 2.732 217 V HA 0.827 4.948 4.120 0.000 0.000 0.310 217 V C -0.043 176.048 176.094 -0.006 0.000 1.053 217 V CA -0.354 61.944 62.300 -0.003 0.000 0.957 217 V CB 1.797 33.619 31.823 -0.002 0.000 1.018 217 V HN 0.641 nan 8.190 nan 0.000 0.452 218 S N 1.257 116.953 115.700 -0.007 0.000 2.526 218 S HA 1.015 5.486 4.470 0.000 0.000 0.293 218 S C 0.130 174.725 174.600 -0.009 0.000 1.092 218 S CA 0.093 58.287 58.200 -0.011 0.000 0.980 218 S CB 1.432 64.624 63.200 -0.014 0.000 1.048 218 S HN 1.893 nan 8.310 nan 0.000 0.483 219 G N 1.846 110.639 108.800 -0.011 0.000 2.359 219 G HA2 0.317 4.277 3.960 0.000 0.000 0.293 219 G HA3 0.317 4.277 3.960 0.000 0.000 0.293 219 G C -2.131 172.769 174.900 -0.000 0.000 1.300 219 G CA -0.843 44.254 45.100 -0.005 0.000 0.888 219 G HN 0.709 nan 8.290 nan 0.000 0.541 220 D N -0.105 120.302 120.400 0.011 0.000 2.358 220 D HA 0.462 5.102 4.640 0.000 0.000 0.244 220 D C -1.533 174.776 176.300 0.015 0.000 1.163 220 D CA -1.543 52.470 54.000 0.021 0.000 0.945 220 D CB 0.394 41.215 40.800 0.035 0.000 1.152 220 D HN 0.120 nan 8.370 nan 0.000 0.451 221 P HA -0.257 nan 4.420 nan 0.000 0.217 221 P C 1.300 178.606 177.300 0.010 0.000 1.158 221 P CA 2.879 65.986 63.100 0.012 0.000 0.887 221 P CB -0.097 31.611 31.700 0.013 0.000 0.792 222 A N -0.649 122.178 122.820 0.012 0.000 1.883 222 A HA -0.234 4.086 4.320 0.000 0.000 0.217 222 A C 2.306 179.895 177.584 0.009 0.000 1.186 222 A CA 2.961 55.004 52.037 0.010 0.000 0.624 222 A CB -1.958 17.049 19.000 0.012 0.000 0.822 222 A HN 0.387 nan 8.150 nan 0.000 0.444 223 T N -2.864 111.695 114.554 0.009 0.000 3.014 223 T HA -0.000 4.350 4.350 0.000 0.000 0.263 223 T C 1.843 176.547 174.700 0.005 0.000 1.078 223 T CA 0.912 63.017 62.100 0.007 0.000 1.135 223 T CB -0.273 68.600 68.868 0.008 0.000 0.895 223 T HN 0.515 nan 8.240 nan 0.000 0.480 224 R N 1.024 121.527 120.500 0.005 0.000 2.148 224 R HA 0.030 4.370 4.340 0.000 0.000 0.223 224 R C 1.898 178.200 176.300 0.003 0.000 1.088 224 R CA 1.260 57.362 56.100 0.003 0.000 0.985 224 R CB -0.257 30.044 30.300 0.002 0.000 0.880 224 R HN 0.372 nan 8.270 nan 0.000 0.451 225 D N 0.834 121.236 120.400 0.004 0.000 2.117 225 D HA -0.095 4.545 4.640 0.000 0.000 0.198 225 D C 1.645 177.947 176.300 0.004 0.000 0.982 225 D CA 1.251 55.253 54.000 0.004 0.000 0.828 225 D CB 0.082 40.885 40.800 0.005 0.000 0.967 225 D HN 0.112 nan 8.370 nan 0.000 0.464 226 K N -0.385 120.017 120.400 0.004 0.000 2.057 226 K HA -0.083 4.237 4.320 0.000 0.000 0.206 226 K C 2.029 178.630 176.600 0.003 0.000 1.050 226 K CA 0.767 57.057 56.287 0.004 0.000 0.935 226 K CB -0.090 32.413 32.500 0.004 0.000 0.715 226 K HN 0.024 nan 8.250 nan 0.000 0.439 227 M N 0.903 120.505 119.600 0.003 0.000 2.086 227 M HA -0.144 4.336 4.480 0.000 0.000 0.261 227 M C 2.124 178.425 176.300 0.002 0.000 1.067 227 M CA 1.475 56.776 55.300 0.002 0.000 1.116 227 M CB -0.104 32.497 32.600 0.002 0.000 1.348 227 M HN -0.025 nan 8.290 nan 0.000 0.407 228 R N -0.141 120.360 120.500 0.002 0.000 2.096 228 R HA -0.199 4.141 4.340 0.000 0.000 0.240 228 R C 2.111 178.412 176.300 0.002 0.000 1.139 228 R CA 1.988 58.089 56.100 0.002 0.000 0.952 228 R CB -0.199 30.102 30.300 0.002 0.000 0.854 228 R HN 0.422 nan 8.270 nan 0.000 0.436 229 R N 0.106 120.607 120.500 0.002 0.000 2.081 229 R HA -0.150 4.190 4.340 0.000 0.000 0.235 229 R C 2.407 178.708 176.300 0.002 0.000 1.131 229 R CA 1.142 57.243 56.100 0.002 0.000 0.960 229 R CB -0.648 29.653 30.300 0.002 0.000 0.856 229 R HN 0.188 nan 8.270 nan 0.000 0.436 230 L N 1.254 122.478 121.223 0.002 0.000 2.083 230 L HA -0.119 4.221 4.340 0.000 0.000 0.209 230 L C 2.198 179.069 176.870 0.001 0.000 1.083 230 L CA 1.558 56.399 54.840 0.002 0.000 0.752 230 L CB -0.204 41.856 42.059 0.002 0.000 0.899 230 L HN 0.117 nan 8.230 nan 0.000 0.433 231 I N -1.565 119.006 120.570 0.001 0.000 2.233 231 I HA -0.226 3.944 4.170 0.000 0.000 0.243 231 I C 2.492 178.610 176.117 0.001 0.000 1.093 231 I CA 0.601 61.902 61.300 0.001 0.000 1.380 231 I CB -0.361 37.639 38.000 0.001 0.000 1.067 231 I HN 0.167 nan 8.210 nan 0.000 0.413 232 R N 0.923 121.424 120.500 0.001 0.000 2.103 232 R HA -0.174 4.167 4.340 0.000 0.000 0.242 232 R C 2.348 178.648 176.300 0.001 0.000 1.142 232 R CA 1.519 57.619 56.100 0.001 0.000 0.960 232 R CB -0.661 29.640 30.300 0.001 0.000 0.858 232 R HN 0.432 nan 8.270 nan 0.000 0.439 233 R N 0.315 120.816 120.500 0.001 0.000 2.092 233 R HA 0.015 4.355 4.340 0.000 0.000 0.231 233 R C 2.312 178.613 176.300 0.001 0.000 1.119 233 R CA 0.809 56.910 56.100 0.001 0.000 0.970 233 R CB -0.231 30.070 30.300 0.001 0.000 0.864 233 R HN 0.167 nan 8.270 nan 0.000 0.440 234 L N 0.228 121.452 121.223 0.001 0.000 2.552 234 L HA -0.024 4.316 4.340 0.000 0.000 0.227 234 L C 0.490 177.360 176.870 0.001 0.000 1.146 234 L CA 0.352 55.192 54.840 0.001 0.000 0.858 234 L CB -0.171 41.889 42.059 0.001 0.000 0.969 234 L HN 0.161 nan 8.230 nan 0.000 0.451 235 D N 0.000 120.400 120.400 0.001 0.000 6.856 235 D HA 0.000 4.640 4.640 0.000 0.000 0.175 235 D CA 0.000 54.000 54.000 0.001 0.000 0.868 235 D CB 0.000 40.800 40.800 0.001 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683