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 2uz6_1_E DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.967 176.000 -0.055 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 2 A N 2.026 124.824 122.820 -0.035 0.000 1.958 2 A HA -0.232 4.088 4.320 0.000 0.000 0.221 2 A C 1.837 179.398 177.584 -0.038 0.000 1.178 2 A CA 2.113 54.130 52.037 -0.033 0.000 0.642 2 A CB -0.633 18.355 19.000 -0.019 0.000 0.816 2 A HN 0.438 nan 8.150 nan 0.000 0.453 3 N N -0.688 117.994 118.700 -0.030 0.000 2.207 3 N HA -0.067 4.673 4.740 0.000 0.000 0.182 3 N C 1.600 177.044 175.510 -0.110 0.000 1.020 3 N CA 1.310 54.351 53.050 -0.015 0.000 0.858 3 N CB -0.494 38.008 38.487 0.024 0.000 0.991 3 N HN 0.412 nan 8.380 nan 0.000 0.427 4 L N 1.242 122.373 121.223 -0.154 0.000 2.027 4 L HA 0.059 4.399 4.340 0.000 0.000 0.206 4 L C 2.064 178.722 176.870 -0.353 0.000 1.074 4 L CA 1.446 56.112 54.840 -0.289 0.000 0.745 4 L CB -0.624 41.311 42.059 -0.207 0.000 0.898 4 L HN 0.103 nan 8.230 nan 0.000 0.433 5 M N -1.224 118.243 119.600 -0.221 0.000 2.267 5 M HA -0.218 4.262 4.480 0.000 0.000 0.263 5 M C 2.386 178.562 176.300 -0.207 0.000 1.063 5 M CA 1.504 56.689 55.300 -0.192 0.000 1.090 5 M CB -0.313 32.221 32.600 -0.110 0.000 1.392 5 M HN 0.264 nan 8.290 nan 0.000 0.422 6 R N 0.331 120.716 120.500 -0.192 0.000 2.080 6 R HA -0.074 4.266 4.340 0.000 0.000 0.222 6 R C 2.122 178.249 176.300 -0.289 0.000 1.107 6 R CA 0.695 56.709 56.100 -0.143 0.000 0.980 6 R CB -0.059 30.230 30.300 -0.019 0.000 0.879 6 R HN 0.255 nan 8.270 nan 0.000 0.439 7 L N 1.524 122.409 121.223 -0.564 0.000 2.027 7 L HA -0.095 4.245 4.340 0.000 0.000 0.206 7 L C 1.672 177.949 176.870 -0.988 0.000 1.074 7 L CA 1.900 56.026 54.840 -1.190 0.000 0.745 7 L CB -0.339 40.839 42.059 -1.468 0.000 0.898 7 L HN -0.020 nan 8.230 nan 0.000 0.433 8 K N -0.891 118.969 120.400 -0.900 0.000 2.152 8 K HA -0.149 4.171 4.320 0.000 0.000 0.206 8 K C 2.336 178.579 176.600 -0.595 0.000 1.048 8 K CA 1.432 57.199 56.287 -0.867 0.000 0.933 8 K CB -0.283 31.845 32.500 -0.620 0.000 0.721 8 K HN 0.419 nan 8.250 nan 0.000 0.447 9 S N 0.906 116.378 115.700 -0.380 0.000 2.414 9 S HA -0.107 4.363 4.470 0.000 0.000 0.227 9 S C 1.221 175.699 174.600 -0.203 0.000 1.022 9 S CA 1.137 59.214 58.200 -0.205 0.000 0.958 9 S CB -0.065 63.062 63.200 -0.122 0.000 0.797 9 S HN 0.190 nan 8.310 nan 0.000 0.493 10 D N 1.116 121.359 120.400 -0.262 0.000 2.312 10 D HA 0.068 4.708 4.640 0.000 0.000 0.211 10 D C 1.644 177.813 176.300 -0.218 0.000 0.964 10 D CA 0.541 54.441 54.000 -0.166 0.000 0.877 10 D CB -0.058 40.709 40.800 -0.055 0.000 0.924 10 D HN 0.404 nan 8.370 nan 0.000 0.515 11 L N -1.017 119.932 121.223 -0.456 0.000 2.307 11 L HA 0.045 4.385 4.340 0.000 0.000 0.211 11 L C 1.078 177.732 176.870 -0.360 0.000 1.099 11 L CA 0.536 55.062 54.840 -0.523 0.000 0.816 11 L CB 0.067 41.594 42.059 -0.887 0.000 0.952 11 L HN -0.045 nan 8.230 nan 0.000 0.455 12 F N -1.510 118.429 119.950 -0.018 0.000 2.728 12 F HA 0.181 4.708 4.527 -0.000 0.000 0.314 12 F C 1.586 177.393 175.800 0.011 0.000 1.094 12 F CA -0.306 57.701 58.000 0.012 0.000 1.217 12 F CB -0.500 38.505 39.000 0.007 0.000 1.056 12 F HN 0.002 nan 8.300 nan 0.000 0.577 13 N N -0.279 118.491 118.700 0.118 0.000 2.407 13 N HA 0.084 4.824 4.740 0.000 0.000 0.182 13 N C 1.813 177.358 175.510 0.058 0.000 1.079 13 N CA -0.034 53.064 53.050 0.080 0.000 0.882 13 N CB 0.521 39.035 38.487 0.044 0.000 1.106 13 N HN 0.093 nan 8.380 nan 0.000 0.461 14 R N 0.914 121.440 120.500 0.043 0.000 2.051 14 R HA 0.222 4.562 4.340 0.000 0.000 0.218 14 R C 0.602 176.938 176.300 0.059 0.000 1.188 14 R CA 0.418 56.542 56.100 0.040 0.000 0.992 14 R CB -0.257 30.057 30.300 0.023 0.000 0.883 14 R HN -0.060 nan 8.270 nan 0.000 0.444 15 S N 1.630 117.373 115.700 0.070 0.000 2.549 15 S HA 0.192 4.662 4.470 0.000 0.000 0.286 15 S C -2.208 172.462 174.600 0.116 0.000 1.314 15 S CA -1.503 56.754 58.200 0.094 0.000 1.062 15 S CB 0.882 64.146 63.200 0.107 0.000 0.865 15 S HN 0.184 nan 8.310 nan 0.000 0.498 16 P HA 0.192 nan 4.420 nan 0.000 0.274 16 P C -0.206 177.176 177.300 0.137 0.000 1.256 16 P CA -0.762 62.400 63.100 0.103 0.000 0.795 16 P CB 0.351 32.097 31.700 0.077 0.000 1.038 17 M N 1.286 120.965 119.600 0.131 0.000 2.239 17 M HA 0.055 4.535 4.480 0.000 0.000 0.348 17 M C -0.430 175.974 176.300 0.173 0.000 1.239 17 M CA -0.483 54.920 55.300 0.171 0.000 1.114 17 M CB -0.902 31.788 32.600 0.150 0.000 1.641 17 M HN 0.356 nan 8.290 nan 0.000 0.453 18 Y N 8.410 128.763 120.300 0.088 0.000 2.632 18 Y HA 0.151 4.701 4.550 0.000 0.000 0.329 18 Y C -1.377 174.494 175.900 -0.047 0.000 1.174 18 Y CA -1.211 56.880 58.100 -0.015 0.000 1.469 18 Y CB 0.362 38.781 38.460 -0.069 0.000 1.242 18 Y HN 0.518 nan 8.280 nan 0.000 0.540 19 P HA 0.203 nan 4.420 nan 0.000 0.253 19 P C 0.261 177.218 177.300 -0.572 0.000 1.260 19 P CA 1.102 63.958 63.100 -0.406 0.000 0.800 19 P CB -0.088 31.454 31.700 -0.263 0.000 1.162 20 G N 1.196 109.103 108.800 -1.489 0.000 2.710 20 G HA2 -0.105 3.855 3.960 0.000 0.000 0.668 20 G HA3 -0.105 3.855 3.960 0.000 0.000 0.668 20 G C -3.140 171.216 174.900 -0.907 0.000 1.320 20 G CA -0.752 43.648 45.100 -1.167 0.000 0.860 20 G HN 0.094 nan 8.290 nan 0.000 0.538 21 P HA 0.502 nan 4.420 nan 0.000 0.276 21 P C 0.176 177.431 177.300 -0.075 0.000 1.244 21 P CA 0.561 63.500 63.100 -0.269 0.000 0.801 21 P CB 1.408 32.920 31.700 -0.314 0.000 1.006 22 T N -3.168 111.375 114.554 -0.019 0.000 2.883 22 T HA 0.309 4.659 4.350 0.000 0.000 0.296 22 T C 0.920 175.646 174.700 0.044 0.000 1.117 22 T CA -0.867 61.261 62.100 0.047 0.000 1.006 22 T CB 1.774 70.645 68.868 0.006 0.000 1.191 22 T HN 0.343 nan 8.240 nan 0.000 0.508 23 K N -0.112 120.316 120.400 0.047 0.000 2.280 23 K HA -0.123 4.197 4.320 0.000 0.000 0.202 23 K C 0.914 177.489 176.600 -0.043 0.000 1.047 23 K CA 1.455 57.745 56.287 0.004 0.000 0.942 23 K CB -0.179 32.290 32.500 -0.052 0.000 0.739 23 K HN 0.553 nan 8.250 nan 0.000 0.457 24 D N 0.966 121.347 120.400 -0.031 0.000 2.103 24 D HA -0.081 4.559 4.640 0.000 0.000 0.199 24 D C 0.041 176.331 176.300 -0.017 0.000 0.978 24 D CA 1.090 55.070 54.000 -0.033 0.000 0.829 24 D CB 0.095 40.881 40.800 -0.025 0.000 0.981 24 D HN 0.195 nan 8.370 nan 0.000 0.464 25 D N 1.394 121.790 120.400 -0.007 0.000 2.551 25 D HA 0.224 4.864 4.640 0.000 0.000 0.294 25 D C -2.327 173.975 176.300 0.003 0.000 1.201 25 D CA -1.265 52.736 54.000 0.003 0.000 0.941 25 D CB 1.679 42.486 40.800 0.012 0.000 0.995 25 D HN 0.087 nan 8.370 nan 0.000 0.502 26 P HA 0.259 nan 4.420 nan 0.000 0.282 26 P C -0.518 176.787 177.300 0.008 0.000 1.286 26 P CA -0.682 62.428 63.100 0.018 0.000 0.777 26 P CB 1.059 32.788 31.700 0.049 0.000 1.184 27 L N -1.013 120.216 121.223 0.009 0.000 2.455 27 L HA 0.444 4.784 4.340 0.000 0.000 0.264 27 L C -0.780 176.125 176.870 0.058 0.000 0.968 27 L CA -0.053 54.800 54.840 0.023 0.000 0.827 27 L CB 2.095 44.142 42.059 -0.020 0.000 1.317 27 L HN 0.184 nan 8.230 nan 0.000 0.407 28 T N 3.226 117.831 114.554 0.084 0.000 2.795 28 T HA 0.688 5.038 4.350 0.000 0.000 0.282 28 T C -0.877 173.913 174.700 0.149 0.000 0.980 28 T CA -0.255 61.901 62.100 0.094 0.000 1.012 28 T CB 1.127 70.037 68.868 0.070 0.000 0.936 28 T HN 0.308 nan 8.240 nan 0.000 0.457 29 V N 3.729 123.725 119.914 0.137 0.000 2.588 29 V HA 0.436 4.556 4.120 0.000 0.000 0.304 29 V C 0.035 176.199 176.094 0.116 0.000 1.042 29 V CA -0.818 61.591 62.300 0.182 0.000 0.877 29 V CB 2.347 34.256 31.823 0.144 0.000 0.996 29 V HN 0.954 nan 8.190 nan 0.000 0.425 30 T N 6.063 120.687 114.554 0.116 0.000 3.029 30 T HA 0.375 4.725 4.350 0.000 0.000 0.346 30 T C -0.379 174.293 174.700 -0.047 0.000 1.211 30 T CA -0.251 61.866 62.100 0.028 0.000 1.009 30 T CB 0.445 69.320 68.868 0.012 0.000 1.084 30 T HN 0.314 nan 8.240 nan 0.000 0.536 31 L N 3.387 124.544 121.223 -0.110 0.000 2.380 31 L HA 0.678 5.018 4.340 0.000 0.000 0.273 31 L C 0.446 177.065 176.870 -0.418 0.000 1.138 31 L CA 0.349 55.006 54.840 -0.306 0.000 0.832 31 L CB 0.237 42.108 42.059 -0.313 0.000 1.124 31 L HN 0.697 nan 8.230 nan 0.000 0.454 32 G N 4.341 112.753 108.800 -0.648 0.000 2.734 32 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 32 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 32 G C -1.648 172.843 174.900 -0.683 0.000 1.422 32 G CA -0.461 44.315 45.100 -0.539 0.000 1.177 32 G HN 0.334 nan 8.290 nan 0.000 0.565 33 F N 0.812 120.659 119.950 -0.173 0.000 2.450 33 F HA 0.615 5.142 4.527 -0.000 0.000 0.332 33 F C 0.647 176.412 175.800 -0.059 0.000 1.093 33 F CA -0.767 57.133 58.000 -0.167 0.000 1.003 33 F CB 2.735 41.517 39.000 -0.363 0.000 1.151 33 F HN 0.219 nan 8.300 nan 0.000 0.474 34 T N 4.297 118.963 114.554 0.187 0.000 2.963 34 T HA 0.312 4.662 4.350 0.000 0.000 0.343 34 T C -0.680 174.072 174.700 0.087 0.000 1.146 34 T CA -0.403 61.770 62.100 0.121 0.000 1.016 34 T CB 0.426 69.385 68.868 0.151 0.000 1.046 34 T HN 0.347 nan 8.240 nan 0.000 0.496 35 L N 4.117 125.403 121.223 0.105 0.000 2.361 35 L HA 0.270 4.610 4.340 0.000 0.000 0.278 35 L C 1.231 178.195 176.870 0.157 0.000 1.113 35 L CA 0.553 55.481 54.840 0.147 0.000 0.849 35 L CB 0.552 42.694 42.059 0.138 0.000 1.155 35 L HN 0.597 nan 8.230 nan 0.000 0.452 36 Q N 2.119 121.941 119.800 0.037 0.000 2.226 36 Q HA 0.196 4.536 4.340 0.000 0.000 0.199 36 Q C -0.293 175.626 176.000 -0.134 0.000 0.945 36 Q CA 0.523 56.278 55.803 -0.079 0.000 0.861 36 Q CB 0.573 29.167 28.738 -0.240 0.000 0.953 36 Q HN 0.707 nan 8.270 nan 0.000 0.490 37 D N -1.400 118.982 120.400 -0.030 0.000 2.683 37 D HA 0.292 4.932 4.640 0.000 0.000 0.246 37 D C -1.686 174.679 176.300 0.107 0.000 1.238 37 D CA -0.511 53.444 54.000 -0.075 0.000 0.759 37 D CB 1.600 42.300 40.800 -0.167 0.000 1.349 37 D HN -0.069 nan 8.370 nan 0.000 0.426 38 I N 3.066 123.734 120.570 0.164 0.000 2.310 38 I HA 0.139 4.309 4.170 0.000 0.000 0.287 38 I C 1.591 177.774 176.117 0.110 0.000 1.073 38 I CA -0.571 60.750 61.300 0.035 0.000 1.216 38 I CB 1.134 38.980 38.000 -0.256 0.000 1.415 38 I HN 0.314 nan 8.210 nan 0.000 0.480 39 V N 2.445 122.393 119.914 0.056 0.000 3.541 39 V HA 0.203 4.323 4.120 0.000 0.000 0.267 39 V C 0.554 176.694 176.094 0.077 0.000 1.213 39 V CA 0.617 62.951 62.300 0.057 0.000 1.149 39 V CB -0.667 31.154 31.823 -0.002 0.000 0.822 39 V HN 0.789 nan 8.190 nan 0.000 0.462 40 K N -0.187 120.252 120.400 0.064 0.000 2.580 40 K HA 0.616 4.936 4.320 0.000 0.000 0.258 40 K C -2.142 174.460 176.600 0.004 0.000 0.936 40 K CA -0.506 55.817 56.287 0.060 0.000 0.852 40 K CB 2.631 35.149 32.500 0.030 0.000 1.329 40 K HN -0.059 nan 8.250 nan 0.000 0.430 41 V N 2.988 122.929 119.914 0.046 0.000 2.525 41 V HA 0.396 4.516 4.120 0.000 0.000 0.299 41 V C -1.436 174.680 176.094 0.038 0.000 1.034 41 V CA -0.611 61.694 62.300 0.009 0.000 0.863 41 V CB 1.766 33.593 31.823 0.008 0.000 0.999 41 V HN 0.810 nan 8.190 nan 0.000 0.423 42 D N 2.510 122.908 120.400 -0.002 0.000 2.421 42 D HA 0.301 4.941 4.640 0.000 0.000 0.254 42 D C 1.001 177.294 176.300 -0.011 0.000 1.238 42 D CA 0.074 54.074 54.000 -0.000 0.000 0.919 42 D CB 2.107 42.899 40.800 -0.014 0.000 1.152 42 D HN 0.481 nan 8.370 nan 0.000 0.552 43 S N 1.581 117.283 115.700 0.003 0.000 2.436 43 S HA -0.129 4.341 4.470 0.000 0.000 0.228 43 S C 1.795 176.390 174.600 -0.009 0.000 1.014 43 S CA 1.060 59.257 58.200 -0.005 0.000 0.950 43 S CB -0.201 63.003 63.200 0.006 0.000 0.784 43 S HN 0.361 nan 8.310 nan 0.000 0.504 44 S N 2.222 117.919 115.700 -0.005 0.000 2.395 44 S HA -0.096 4.374 4.470 0.000 0.000 0.225 44 S C 2.027 176.620 174.600 -0.012 0.000 1.027 44 S CA 1.249 59.445 58.200 -0.006 0.000 0.965 44 S CB -1.306 61.893 63.200 -0.002 0.000 0.812 44 S HN 0.786 nan 8.310 nan 0.000 0.482 45 T N -1.949 112.596 114.554 -0.016 0.000 3.051 45 T HA 0.218 4.568 4.350 0.000 0.000 0.255 45 T C 0.412 175.093 174.700 -0.032 0.000 1.085 45 T CA 0.361 62.449 62.100 -0.021 0.000 1.109 45 T CB -0.560 68.295 68.868 -0.022 0.000 0.921 45 T HN 0.304 nan 8.240 nan 0.000 0.488 46 N N 1.549 120.225 118.700 -0.040 0.000 2.816 46 N HA -0.112 4.628 4.740 0.000 0.000 0.247 46 N C -0.918 174.534 175.510 -0.096 0.000 1.100 46 N CA 0.579 53.594 53.050 -0.059 0.000 0.687 46 N CB -1.438 37.021 38.487 -0.048 0.000 1.003 46 N HN 0.745 nan 8.380 nan 0.000 0.554 47 E N -0.528 119.610 120.200 -0.103 0.000 2.227 47 E HA 0.713 5.063 4.350 0.000 0.000 0.268 47 E C -0.637 175.848 176.600 -0.193 0.000 0.907 47 E CA -0.909 55.398 56.400 -0.155 0.000 0.786 47 E CB 2.262 31.906 29.700 -0.093 0.000 1.191 47 E HN -0.017 nan 8.360 nan 0.000 0.411 48 V N 2.450 122.162 119.914 -0.336 0.000 2.760 48 V HA 0.292 4.412 4.120 0.000 0.000 0.309 48 V C -1.172 174.821 176.094 -0.169 0.000 1.077 48 V CA -0.976 61.145 62.300 -0.299 0.000 0.910 48 V CB 2.236 33.836 31.823 -0.371 0.000 1.008 48 V HN 0.631 nan 8.190 nan 0.000 0.424 49 D N 3.674 124.066 120.400 -0.012 0.000 2.248 49 D HA 0.794 5.434 4.640 0.000 0.000 0.246 49 D C -0.729 175.650 176.300 0.131 0.000 1.027 49 D CA -0.162 53.897 54.000 0.098 0.000 0.853 49 D CB 2.243 43.068 40.800 0.042 0.000 1.243 49 D HN 0.331 nan 8.370 nan 0.000 0.462 50 L N 0.532 121.872 121.223 0.194 0.000 2.401 50 L HA 0.618 4.958 4.340 0.000 0.000 0.266 50 L C -0.826 176.084 176.870 0.066 0.000 0.991 50 L CA -1.203 53.749 54.840 0.187 0.000 0.818 50 L CB 2.319 44.581 42.059 0.338 0.000 1.321 50 L HN -0.025 nan 8.230 nan 0.000 0.413 51 V N 2.541 122.468 119.914 0.021 0.000 2.409 51 V HA 0.560 4.680 4.120 0.000 0.000 0.291 51 V C -0.986 175.075 176.094 -0.055 0.000 1.020 51 V CA -0.493 61.726 62.300 -0.134 0.000 0.848 51 V CB 1.225 32.973 31.823 -0.125 0.000 0.990 51 V HN 0.695 nan 8.190 nan 0.000 0.430 52 Y N 3.121 123.401 120.300 -0.033 0.000 2.655 52 Y HA 0.802 5.352 4.550 -0.000 0.000 0.336 52 Y C -1.712 174.212 175.900 0.041 0.000 1.154 52 Y CA -1.724 56.341 58.100 -0.057 0.000 1.055 52 Y CB 1.198 39.682 38.460 0.040 0.000 1.295 52 Y HN 0.386 nan 8.280 nan 0.000 0.465 53 Y N 0.755 121.223 120.300 0.280 0.000 2.361 53 Y HA 0.501 5.051 4.550 -0.000 0.000 0.332 53 Y C -0.143 175.892 175.900 0.226 0.000 1.101 53 Y CA -1.787 56.400 58.100 0.146 0.000 1.137 53 Y CB 1.721 40.211 38.460 0.050 0.000 1.207 53 Y HN 0.677 nan 8.280 nan 0.000 0.463 54 E N 2.724 123.073 120.200 0.247 0.000 2.185 54 E HA 0.316 4.666 4.350 0.000 0.000 0.261 54 E C -1.396 175.100 176.600 -0.174 0.000 0.879 54 E CA -0.678 55.732 56.400 0.017 0.000 0.756 54 E CB 0.951 30.736 29.700 0.140 0.000 1.152 54 E HN 0.696 nan 8.360 nan 0.000 0.416 55 Q N 2.640 122.291 119.800 -0.249 0.000 2.230 55 Q HA 0.371 4.711 4.340 0.000 0.000 0.253 55 Q C -0.753 175.158 176.000 -0.149 0.000 0.919 55 Q CA -0.448 55.247 55.803 -0.181 0.000 0.908 55 Q CB 2.049 30.700 28.738 -0.144 0.000 1.245 55 Q HN 0.429 nan 8.270 nan 0.000 0.437 56 Q N 1.926 121.738 119.800 0.020 0.000 2.271 56 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 56 Q C -1.236 174.952 176.000 0.313 0.000 1.021 56 Q CA -0.613 55.311 55.803 0.202 0.000 0.802 56 Q CB 2.564 31.522 28.738 0.367 0.000 1.282 56 Q HN 0.566 nan 8.270 nan 0.000 0.431 57 R N 0.892 121.552 120.500 0.267 0.000 2.837 57 R HA 0.853 5.193 4.340 0.000 0.000 0.271 57 R C -1.309 175.191 176.300 0.334 0.000 0.993 57 R CA -0.889 55.288 56.100 0.129 0.000 0.931 57 R CB 1.888 32.140 30.300 -0.080 0.000 1.206 57 R HN 0.700 nan 8.270 nan 0.000 0.474 58 W N -0.432 120.883 121.300 0.024 0.000 2.986 58 W HA 0.553 5.213 4.660 0.000 0.000 0.345 58 W C -2.106 174.404 176.519 -0.015 0.000 1.191 58 W CA -1.060 56.300 57.345 0.024 0.000 1.170 58 W CB 1.103 30.620 29.460 0.095 0.000 1.438 58 W HN 0.640 nan 8.180 nan 0.000 0.567 59 K N 1.845 122.337 120.400 0.154 0.000 2.443 59 K HA 0.678 4.998 4.320 0.000 0.000 0.252 59 K C -1.647 174.974 176.600 0.034 0.000 0.933 59 K CA -0.708 55.572 56.287 -0.012 0.000 0.792 59 K CB 1.487 33.956 32.500 -0.052 0.000 1.185 59 K HN 0.657 nan 8.250 nan 0.000 0.425 60 L N 4.065 125.268 121.223 -0.034 0.000 2.333 60 L HA 0.335 4.675 4.340 0.000 0.000 0.280 60 L C 0.589 177.408 176.870 -0.085 0.000 1.004 60 L CA -0.955 53.814 54.840 -0.118 0.000 0.820 60 L CB 1.622 43.533 42.059 -0.247 0.000 1.247 60 L HN 0.657 nan 8.230 nan 0.000 0.416 61 N N 0.477 119.136 118.700 -0.067 0.000 2.364 61 N HA -0.149 4.591 4.740 0.000 0.000 0.183 61 N C 1.704 177.215 175.510 0.003 0.000 1.022 61 N CA 1.337 54.370 53.050 -0.028 0.000 0.883 61 N CB -0.025 38.455 38.487 -0.011 0.000 0.965 61 N HN 0.683 nan 8.380 nan 0.000 0.438 62 S N -0.404 115.289 115.700 -0.011 0.000 2.522 62 S HA 0.079 4.549 4.470 0.000 0.000 0.227 62 S C 1.447 176.096 174.600 0.082 0.000 0.986 62 S CA 0.277 58.500 58.200 0.039 0.000 0.929 62 S CB -0.217 63.008 63.200 0.042 0.000 0.769 62 S HN 0.231 nan 8.310 nan 0.000 0.529 63 L N 0.491 121.762 121.223 0.079 0.000 2.700 63 L HA 0.401 4.741 4.340 0.000 0.000 0.234 63 L C 0.486 177.507 176.870 0.252 0.000 1.156 63 L CA -0.174 54.773 54.840 0.178 0.000 0.946 63 L CB -0.179 41.974 42.059 0.156 0.000 1.216 63 L HN 0.257 nan 8.230 nan 0.000 0.493 64 M N 0.367 120.057 119.600 0.149 0.000 2.242 64 M HA 0.224 4.704 4.480 0.000 0.000 0.344 64 M C -0.678 175.808 176.300 0.311 0.000 1.140 64 M CA 0.252 55.617 55.300 0.110 0.000 1.160 64 M CB 0.759 33.377 32.600 0.030 0.000 1.491 64 M HN 0.151 nan 8.290 nan 0.000 0.459 65 W N 1.405 122.781 121.300 0.127 0.000 3.146 65 W HA 0.471 5.131 4.660 -0.000 0.000 0.319 65 W C -2.108 174.519 176.519 0.180 0.000 1.258 65 W CA -1.029 56.420 57.345 0.174 0.000 1.189 65 W CB 0.489 30.060 29.460 0.184 0.000 1.412 65 W HN 0.426 nan 8.180 nan 0.000 0.567 66 D N 2.852 123.503 120.400 0.418 0.000 2.359 66 D HA 0.374 5.014 4.640 0.000 0.000 0.230 66 D C -1.487 175.027 176.300 0.357 0.000 1.118 66 D CA -2.487 51.633 54.000 0.200 0.000 0.844 66 D CB 1.982 42.844 40.800 0.104 0.000 1.059 66 D HN 0.058 nan 8.370 nan 0.000 0.493 67 P HA -0.167 nan 4.420 nan 0.000 0.217 67 P C 1.039 178.445 177.300 0.176 0.000 1.151 67 P CA 0.898 64.154 63.100 0.260 0.000 0.849 67 P CB 0.282 31.955 31.700 -0.044 0.000 0.787 68 N N -0.688 118.048 118.700 0.060 0.000 2.443 68 N HA -0.165 4.575 4.740 0.000 0.000 0.184 68 N C 1.497 176.990 175.510 -0.029 0.000 1.037 68 N CA 0.908 53.965 53.050 0.011 0.000 0.896 68 N CB -0.443 38.035 38.487 -0.016 0.000 0.959 68 N HN 0.250 nan 8.380 nan 0.000 0.442 69 E N -1.382 118.778 120.200 -0.066 0.000 2.474 69 E HA -0.035 4.315 4.350 0.000 0.000 0.194 69 E C -0.575 175.700 176.600 -0.543 0.000 1.041 69 E CA 0.203 56.410 56.400 -0.322 0.000 0.874 69 E CB 0.271 29.705 29.700 -0.444 0.000 0.914 69 E HN 0.348 nan 8.360 nan 0.000 0.498 70 Y N -0.952 119.373 120.300 0.043 0.000 2.512 70 Y HA 0.302 4.852 4.550 -0.000 0.000 0.326 70 Y C 0.661 176.569 175.900 0.015 0.000 1.008 70 Y CA -0.231 57.864 58.100 -0.007 0.000 1.139 70 Y CB 1.266 39.677 38.460 -0.081 0.000 1.137 70 Y HN 0.062 nan 8.280 nan 0.000 0.630 71 G N 1.363 110.227 108.800 0.107 0.000 2.212 71 G HA2 -0.451 3.509 3.960 0.000 0.000 0.267 71 G HA3 -0.451 3.509 3.960 0.000 0.000 0.267 71 G C 0.532 175.484 174.900 0.087 0.000 1.002 71 G CA 0.917 46.063 45.100 0.076 0.000 0.729 71 G HN 0.831 nan 8.290 nan 0.000 0.517 72 N N -2.106 116.661 118.700 0.113 0.000 2.901 72 N HA -0.166 4.574 4.740 0.000 0.000 0.248 72 N C 0.449 176.046 175.510 0.145 0.000 1.044 72 N CA 0.713 53.821 53.050 0.096 0.000 0.847 72 N CB -1.168 37.347 38.487 0.047 0.000 1.127 72 N HN 0.653 nan 8.380 nan 0.000 0.562 73 I N 1.569 122.274 120.570 0.226 0.000 2.664 73 I HA -0.072 4.098 4.170 0.000 0.000 0.284 73 I C 1.988 178.390 176.117 0.474 0.000 1.154 73 I CA 0.781 62.255 61.300 0.291 0.000 1.402 73 I CB 0.526 38.660 38.000 0.222 0.000 1.395 73 I HN 0.292 nan 8.210 nan 0.000 0.545 74 T N 0.971 115.736 114.554 0.352 0.000 3.009 74 T HA 0.070 4.420 4.350 0.000 0.000 0.258 74 T C 0.180 175.164 174.700 0.474 0.000 1.063 74 T CA 0.310 62.606 62.100 0.327 0.000 1.139 74 T CB 0.018 69.000 68.868 0.190 0.000 0.890 74 T HN 0.716 nan 8.240 nan 0.000 0.471 75 D N 0.365 121.071 120.400 0.511 0.000 2.692 75 D HA 0.531 5.171 4.640 0.000 0.000 0.290 75 D C -0.932 175.624 176.300 0.426 0.000 1.281 75 D CA -1.285 52.979 54.000 0.440 0.000 0.804 75 D CB 0.670 41.549 40.800 0.131 0.000 1.331 75 D HN 0.407 nan 8.370 nan 0.000 0.432 76 F N -3.046 117.026 119.950 0.204 0.000 2.770 76 F HA 0.769 5.296 4.527 -0.000 0.000 0.313 76 F C -1.412 174.429 175.800 0.069 0.000 1.154 76 F CA -1.276 56.776 58.000 0.087 0.000 0.923 76 F CB 1.110 40.112 39.000 0.003 0.000 1.301 76 F HN 0.218 nan 8.300 nan 0.000 0.449 77 R N 0.728 121.409 120.500 0.302 0.000 2.428 77 R HA 0.779 5.119 4.340 0.000 0.000 0.294 77 R C -0.797 175.709 176.300 0.342 0.000 1.000 77 R CA -0.641 55.574 56.100 0.192 0.000 0.960 77 R CB 1.747 32.112 30.300 0.109 0.000 1.076 77 R HN 0.882 nan 8.270 nan 0.000 0.475 78 T N -0.054 114.637 114.554 0.228 0.000 2.932 78 T HA 0.256 4.606 4.350 0.000 0.000 0.318 78 T C -0.825 173.914 174.700 0.065 0.000 1.265 78 T CA -0.598 61.633 62.100 0.219 0.000 1.036 78 T CB 1.231 70.356 68.868 0.427 0.000 1.209 78 T HN 0.512 nan 8.240 nan 0.000 0.484 79 S N 2.110 117.820 115.700 0.017 0.000 2.558 79 S HA 0.300 4.770 4.470 0.000 0.000 0.291 79 S C 1.736 176.278 174.600 -0.097 0.000 1.306 79 S CA 0.362 58.545 58.200 -0.029 0.000 1.056 79 S CB 0.126 63.301 63.200 -0.041 0.000 0.836 79 S HN 0.979 nan 8.310 nan 0.000 0.504 80 A N 4.645 127.389 122.820 -0.127 0.000 2.070 80 A HA 0.113 4.433 4.320 0.000 0.000 0.220 80 A C 2.260 179.723 177.584 -0.202 0.000 1.159 80 A CA 1.617 53.489 52.037 -0.274 0.000 0.656 80 A CB -1.073 17.631 19.000 -0.493 0.000 0.800 80 A HN 1.243 nan 8.150 nan 0.000 0.453 81 A N -0.344 122.393 122.820 -0.138 0.000 2.168 81 A HA -0.055 4.265 4.320 0.000 0.000 0.215 81 A C 1.391 178.881 177.584 -0.158 0.000 1.152 81 A CA 1.418 53.385 52.037 -0.117 0.000 0.716 81 A CB -0.298 18.655 19.000 -0.077 0.000 0.794 81 A HN 0.417 nan 8.150 nan 0.000 0.465 82 D N -0.342 119.906 120.400 -0.253 0.000 2.347 82 D HA 0.137 4.777 4.640 0.000 0.000 0.213 82 D C 0.814 176.821 176.300 -0.489 0.000 0.985 82 D CA 0.735 54.438 54.000 -0.496 0.000 0.879 82 D CB 0.067 40.369 40.800 -0.831 0.000 0.919 82 D HN 0.739 nan 8.370 nan 0.000 0.526 83 I N -4.744 115.704 120.570 -0.204 0.000 3.145 83 I HA 0.520 4.690 4.170 0.000 0.000 0.313 83 I C -0.906 175.301 176.117 0.150 0.000 1.122 83 I CA -1.473 59.846 61.300 0.031 0.000 0.987 83 I CB 1.909 39.979 38.000 0.116 0.000 1.236 83 I HN -0.243 nan 8.210 nan 0.000 0.453 84 W N 3.346 124.712 121.300 0.110 0.000 2.218 84 W HA 0.604 5.264 4.660 -0.000 0.000 0.326 84 W C -0.458 176.083 176.519 0.037 0.000 1.276 84 W CA 0.559 57.968 57.345 0.105 0.000 1.210 84 W CB 1.144 30.764 29.460 0.267 0.000 1.143 84 W HN 0.784 nan 8.180 nan 0.000 0.563 85 T N 3.613 117.718 114.554 -0.748 0.000 2.903 85 T HA 0.593 4.943 4.350 0.000 0.000 0.299 85 T C -2.704 170.974 174.700 -1.703 0.000 1.093 85 T CA -2.222 59.299 62.100 -0.964 0.000 1.002 85 T CB 1.616 70.209 68.868 -0.458 0.000 1.127 85 T HN 0.187 nan 8.240 nan 0.000 0.488 86 P HA 0.237 nan 4.420 nan 0.000 0.272 86 P C -0.259 176.761 177.300 -0.466 0.000 1.240 86 P CA -0.276 62.262 63.100 -0.937 0.000 0.791 86 P CB 0.355 31.762 31.700 -0.487 0.000 0.978 87 D N 0.966 121.266 120.400 -0.167 0.000 3.179 87 D HA 0.075 4.715 4.640 0.000 0.000 0.267 87 D C -0.282 176.105 176.300 0.145 0.000 1.348 87 D CA -0.135 53.875 54.000 0.017 0.000 0.897 87 D CB -0.460 40.439 40.800 0.165 0.000 1.062 87 D HN 0.084 nan 8.370 nan 0.000 0.494 88 I N 2.200 122.830 120.570 0.100 0.000 2.347 88 I HA 0.132 4.302 4.170 0.000 0.000 0.294 88 I C 0.673 176.933 176.117 0.237 0.000 1.090 88 I CA 0.038 61.443 61.300 0.176 0.000 1.314 88 I CB -0.276 37.803 38.000 0.131 0.000 1.423 88 I HN 0.061 nan 8.210 nan 0.000 0.503 89 T N 2.357 117.066 114.554 0.258 0.000 2.930 89 T HA 0.783 5.133 4.350 0.000 0.000 0.290 89 T C 0.044 174.744 174.700 -0.000 0.000 1.052 89 T CA -0.964 61.263 62.100 0.211 0.000 1.017 89 T CB 2.174 71.120 68.868 0.130 0.000 1.137 89 T HN 0.589 nan 8.240 nan 0.000 0.511 90 A N 0.604 123.289 122.820 -0.225 0.000 2.477 90 A HA 0.466 4.786 4.320 0.000 0.000 0.246 90 A C -0.064 177.491 177.584 -0.049 0.000 1.078 90 A CA -0.393 51.267 52.037 -0.628 0.000 0.770 90 A CB -0.373 18.228 19.000 -0.665 0.000 1.011 90 A HN 0.876 nan 8.150 nan 0.000 0.494 91 Y N 1.054 121.331 120.300 -0.038 0.000 2.457 91 Y HA 0.199 4.749 4.550 0.000 0.000 0.263 91 Y C 2.031 177.981 175.900 0.084 0.000 1.164 91 Y CA 0.566 58.743 58.100 0.128 0.000 1.274 91 Y CB 0.367 38.828 38.460 0.001 0.000 1.097 91 Y HN 0.588 nan 8.280 nan 0.000 0.523 92 S N -0.900 114.889 115.700 0.148 0.000 2.733 92 S HA 0.112 4.582 4.470 0.000 0.000 0.247 92 S C 0.659 175.349 174.600 0.150 0.000 1.043 92 S CA -0.026 58.257 58.200 0.138 0.000 1.066 92 S CB -0.357 62.921 63.200 0.130 0.000 1.045 92 S HN 0.360 nan 8.310 nan 0.000 0.586 93 S N 1.141 116.911 115.700 0.117 0.000 2.580 93 S HA 0.103 4.573 4.470 0.000 0.000 0.261 93 S C 0.999 175.659 174.600 0.100 0.000 1.366 93 S CA 0.700 58.977 58.200 0.128 0.000 0.996 93 S CB 0.711 63.956 63.200 0.074 0.000 0.902 93 S HN 0.451 nan 8.310 nan 0.000 0.566 94 T N -2.000 112.603 114.554 0.081 0.000 3.058 94 T HA 0.394 4.744 4.350 0.000 0.000 0.278 94 T C 0.299 175.016 174.700 0.029 0.000 0.974 94 T CA -0.664 61.462 62.100 0.044 0.000 0.893 94 T CB -0.123 68.759 68.868 0.023 0.000 1.138 94 T HN 0.737 nan 8.240 nan 0.000 0.529 95 R N 0.867 121.386 120.500 0.033 0.000 2.734 95 R HA 0.532 4.872 4.340 0.000 0.000 0.271 95 R C -3.292 173.016 176.300 0.013 0.000 1.021 95 R CA -2.004 54.106 56.100 0.017 0.000 0.893 95 R CB 0.203 30.512 30.300 0.016 0.000 1.244 95 R HN -0.007 nan 8.270 nan 0.000 0.464 96 P HA 0.082 nan 4.420 nan 0.000 0.271 96 P C 0.069 177.371 177.300 0.003 0.000 1.216 96 P CA -0.351 62.742 63.100 -0.011 0.000 0.776 96 P CB 0.443 32.131 31.700 -0.020 0.000 0.881 97 V N 3.176 123.096 119.914 0.009 0.000 3.332 97 V HA -0.044 4.077 4.120 0.000 0.000 0.305 97 V C 0.835 176.929 176.094 -0.000 0.000 1.114 97 V CA 0.342 62.654 62.300 0.020 0.000 1.194 97 V CB -0.334 31.517 31.823 0.047 0.000 1.027 97 V HN 0.525 nan 8.190 nan 0.000 0.492 98 Q N 1.136 120.927 119.800 -0.015 0.000 2.330 98 Q HA 0.490 4.830 4.340 0.000 0.000 0.269 98 Q C -1.253 174.728 176.000 -0.032 0.000 1.022 98 Q CA -0.686 55.104 55.803 -0.021 0.000 0.796 98 Q CB 2.325 31.048 28.738 -0.026 0.000 1.271 98 Q HN 0.560 nan 8.270 nan 0.000 0.450 99 V N 4.754 124.658 119.914 -0.017 0.000 2.455 99 V HA 0.108 4.228 4.120 0.000 0.000 0.273 99 V C 0.656 176.740 176.094 -0.017 0.000 1.045 99 V CA 0.145 62.437 62.300 -0.014 0.000 0.976 99 V CB 0.616 32.446 31.823 0.010 0.000 0.993 99 V HN 0.723 nan 8.190 nan 0.000 0.475 100 L N 4.549 125.758 121.223 -0.023 0.000 2.818 100 L HA 0.359 4.699 4.340 0.000 0.000 0.243 100 L C 0.525 177.394 176.870 -0.003 0.000 1.185 100 L CA 0.068 54.899 54.840 -0.014 0.000 0.988 100 L CB -0.014 42.034 42.059 -0.019 0.000 1.292 100 L HN 0.756 nan 8.230 nan 0.000 0.519 101 S N -1.810 113.887 115.700 -0.005 0.000 2.570 101 S HA 0.685 5.155 4.470 0.000 0.000 0.270 101 S C -2.981 171.622 174.600 0.005 0.000 1.149 101 S CA -1.242 56.951 58.200 -0.010 0.000 0.837 101 S CB 1.687 64.862 63.200 -0.041 0.000 1.124 101 S HN -0.212 nan 8.310 nan 0.000 0.465 102 P HA 0.210 nan 4.420 nan 0.000 0.266 102 P C -1.034 176.309 177.300 0.073 0.000 1.193 102 P CA 0.058 63.178 63.100 0.033 0.000 0.770 102 P CB 0.121 31.835 31.700 0.024 0.000 0.836 103 Q N 1.899 121.777 119.800 0.129 0.000 2.465 103 Q HA 0.492 4.832 4.340 0.000 0.000 0.237 103 Q C -0.580 175.563 176.000 0.238 0.000 1.051 103 Q CA -0.004 55.979 55.803 0.301 0.000 0.874 103 Q CB 0.310 29.251 28.738 0.339 0.000 1.207 103 Q HN 0.401 nan 8.270 nan 0.000 0.508 104 I N 1.634 122.358 120.570 0.257 0.000 2.534 104 I HA 0.590 4.760 4.170 0.000 0.000 0.288 104 I C -0.563 175.653 176.117 0.165 0.000 1.077 104 I CA -0.841 60.539 61.300 0.134 0.000 1.051 104 I CB 1.920 39.968 38.000 0.080 0.000 1.234 104 I HN 0.463 nan 8.210 nan 0.000 0.425 105 A N 5.214 128.061 122.820 0.045 0.000 2.294 105 A HA 0.767 5.087 4.320 0.000 0.000 0.330 105 A C -0.849 176.701 177.584 -0.056 0.000 1.133 105 A CA -0.615 51.422 52.037 0.001 0.000 0.836 105 A CB 1.813 20.717 19.000 -0.161 0.000 1.190 105 A HN 0.503 nan 8.150 nan 0.000 0.492 106 V N 2.611 122.459 119.914 -0.111 0.000 2.347 106 V HA 0.534 4.654 4.120 0.000 0.000 0.280 106 V C -0.710 175.211 176.094 -0.288 0.000 1.021 106 V CA -0.336 61.862 62.300 -0.169 0.000 0.847 106 V CB 1.088 32.844 31.823 -0.112 0.000 0.990 106 V HN 0.652 nan 8.190 nan 0.000 0.444 107 V N 6.505 126.139 119.914 -0.467 0.000 2.439 107 V HA 0.480 4.600 4.120 0.000 0.000 0.282 107 V C 0.606 176.510 176.094 -0.316 0.000 1.039 107 V CA -0.218 61.803 62.300 -0.465 0.000 0.913 107 V CB 1.659 33.114 31.823 -0.613 0.000 0.983 107 V HN 0.967 nan 8.190 nan 0.000 0.460 108 T N 3.105 117.505 114.554 -0.256 0.000 2.927 108 T HA 0.273 4.623 4.350 0.000 0.000 0.281 108 T C 1.286 175.524 174.700 -0.770 0.000 0.998 108 T CA -0.239 61.659 62.100 -0.337 0.000 1.019 108 T CB 0.799 69.439 68.868 -0.379 0.000 1.061 108 T HN 0.906 nan 8.240 nan 0.000 0.518 109 H N 0.900 119.256 119.070 -1.190 0.000 2.524 109 H HA -0.038 4.518 4.556 0.000 0.000 0.282 109 H C 0.779 175.562 175.328 -0.909 0.000 1.016 109 H CA 1.287 56.127 56.048 -2.014 0.000 1.270 109 H CB -0.076 28.642 29.762 -1.741 0.000 1.394 109 H HN 0.583 nan 8.280 nan 0.000 0.568 110 D N 0.110 119.909 120.400 -1.002 0.000 2.319 110 D HA 0.089 4.729 4.640 0.000 0.000 0.230 110 D C 1.512 177.610 176.300 -0.337 0.000 1.094 110 D CA 0.449 54.120 54.000 -0.548 0.000 0.856 110 D CB -0.529 39.951 40.800 -0.535 0.000 0.915 110 D HN 0.569 nan 8.370 nan 0.000 0.517 111 G N -0.343 108.265 108.800 -0.320 0.000 2.184 111 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 111 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 111 G C 0.312 175.087 174.900 -0.208 0.000 0.975 111 G CA 0.255 45.254 45.100 -0.169 0.000 0.642 111 G HN 0.426 nan 8.290 nan 0.000 0.536 112 S N -0.353 115.174 115.700 -0.288 0.000 2.531 112 S HA 0.513 4.983 4.470 0.000 0.000 0.279 112 S C 0.364 174.732 174.600 -0.387 0.000 1.305 112 S CA 0.018 58.029 58.200 -0.315 0.000 1.058 112 S CB 1.796 64.817 63.200 -0.297 0.000 0.899 112 S HN 0.740 nan 8.310 nan 0.000 0.493 113 V N 5.107 124.672 119.914 -0.581 0.000 2.588 113 V HA 0.550 4.670 4.120 0.000 0.000 0.304 113 V C -0.205 175.430 176.094 -0.765 0.000 1.042 113 V CA -0.673 61.181 62.300 -0.742 0.000 0.877 113 V CB 1.753 32.899 31.823 -1.129 0.000 0.996 113 V HN 0.908 nan 8.190 nan 0.000 0.425 114 M N 4.717 124.039 119.600 -0.462 0.000 2.644 114 M HA 0.842 5.322 4.480 0.000 0.000 0.304 114 M C -2.283 173.984 176.300 -0.055 0.000 1.215 114 M CA -0.639 54.501 55.300 -0.267 0.000 0.871 114 M CB 2.588 35.092 32.600 -0.160 0.000 1.740 114 M HN 0.632 nan 8.290 nan 0.000 0.464 115 F N 4.713 124.576 119.950 -0.146 0.000 2.670 115 F HA 0.508 5.035 4.527 -0.000 0.000 0.332 115 F C -2.125 173.666 175.800 -0.015 0.000 1.179 115 F CA -0.983 56.990 58.000 -0.045 0.000 1.076 115 F CB 1.214 40.255 39.000 0.067 0.000 1.322 115 F HN 0.489 nan 8.300 nan 0.000 0.515 116 I N 7.927 128.349 120.570 -0.245 0.000 2.925 116 I HA 0.263 4.433 4.170 0.000 0.000 0.296 116 I C -2.462 173.445 176.117 -0.350 0.000 1.413 116 I CA -1.465 59.649 61.300 -0.309 0.000 0.932 116 I CB 0.772 38.658 38.000 -0.189 0.000 1.873 116 I HN 0.262 nan 8.210 nan 0.000 0.619 117 P HA 0.282 nan 4.420 nan 0.000 0.274 117 P C -0.297 176.944 177.300 -0.100 0.000 1.231 117 P CA -0.130 62.801 63.100 -0.282 0.000 0.790 117 P CB 1.525 33.026 31.700 -0.332 0.000 0.951 118 A N 2.377 125.183 122.820 -0.023 0.000 2.304 118 A HA 0.523 4.843 4.320 0.000 0.000 0.301 118 A C -0.170 177.395 177.584 -0.032 0.000 1.132 118 A CA -0.288 51.827 52.037 0.130 0.000 0.819 118 A CB 0.489 19.617 19.000 0.213 0.000 1.094 118 A HN 0.617 nan 8.150 nan 0.000 0.492 119 Q N -0.230 119.459 119.800 -0.185 0.000 2.391 119 Q HA 0.425 4.765 4.340 0.000 0.000 0.279 119 Q C -1.060 174.665 176.000 -0.458 0.000 1.028 119 Q CA -0.650 54.957 55.803 -0.326 0.000 0.836 119 Q CB 2.791 31.316 28.738 -0.354 0.000 1.414 119 Q HN 0.761 nan 8.270 nan 0.000 0.397 120 R N 2.302 122.651 120.500 -0.250 0.000 2.288 120 R HA 0.473 4.813 4.340 0.000 0.000 0.326 120 R C -1.680 174.576 176.300 -0.074 0.000 0.959 120 R CA -0.524 55.476 56.100 -0.167 0.000 0.834 120 R CB 0.648 30.898 30.300 -0.084 0.000 1.157 120 R HN 0.509 nan 8.270 nan 0.000 0.470 121 L N 2.797 124.019 121.223 -0.003 0.000 2.307 121 L HA 0.450 4.790 4.340 0.000 0.000 0.284 121 L C -1.025 175.986 176.870 0.234 0.000 1.023 121 L CA 0.094 55.030 54.840 0.160 0.000 0.810 121 L CB 2.227 44.488 42.059 0.336 0.000 1.231 121 L HN 0.492 nan 8.230 nan 0.000 0.423 122 S N 5.472 121.294 115.700 0.204 0.000 2.594 122 S HA 0.663 5.133 4.470 0.000 0.000 0.322 122 S C -0.859 173.883 174.600 0.236 0.000 1.085 122 S CA -0.419 57.883 58.200 0.171 0.000 1.116 122 S CB 0.220 63.461 63.200 0.069 0.000 0.979 122 S HN 0.468 nan 8.310 nan 0.000 0.465 123 F N 0.153 120.108 119.950 0.008 0.000 2.631 123 F HA 0.736 5.263 4.527 -0.000 0.000 0.328 123 F C -0.591 175.211 175.800 0.003 0.000 1.067 123 F CA -1.917 56.081 58.000 -0.003 0.000 0.969 123 F CB 0.638 39.622 39.000 -0.027 0.000 1.332 123 F HN 0.236 nan 8.300 nan 0.000 0.490 124 M N 2.545 122.120 119.600 -0.042 0.000 2.219 124 M HA 0.410 4.890 4.480 0.000 0.000 0.353 124 M C -0.657 175.516 176.300 -0.211 0.000 1.304 124 M CA 0.089 55.318 55.300 -0.118 0.000 1.115 124 M CB 0.601 33.206 32.600 0.008 0.000 1.664 124 M HN 0.786 nan 8.290 nan 0.000 0.459 125 c N 3.492 121.952 118.600 -0.232 0.000 3.234 125 c HA 0.207 4.777 4.570 0.000 0.000 0.439 125 c C -1.523 172.495 174.090 -0.120 0.000 0.946 125 c CA -1.049 55.178 56.329 -0.171 0.000 1.193 125 c CB 1.108 43.467 42.510 -0.253 0.000 1.579 125 c HN 0.952 nan 8.230 nan 0.000 0.614 126 D N 6.596 126.954 120.400 -0.069 0.000 2.339 126 D HA 0.428 5.068 4.640 0.000 0.000 0.241 126 D C -1.387 174.874 176.300 -0.064 0.000 1.183 126 D CA -1.641 52.325 54.000 -0.057 0.000 0.859 126 D CB 1.387 42.162 40.800 -0.042 0.000 1.067 126 D HN 0.494 nan 8.370 nan 0.000 0.484 127 P HA 0.083 nan 4.420 nan 0.000 0.256 127 P C -0.204 177.045 177.300 -0.085 0.000 1.384 127 P CA -0.279 62.776 63.100 -0.075 0.000 0.879 127 P CB -0.059 31.629 31.700 -0.020 0.000 1.403 128 T N 0.953 115.467 114.554 -0.066 0.000 2.867 128 T HA 0.323 4.673 4.350 0.000 0.000 0.297 128 T C 1.456 176.112 174.700 -0.073 0.000 0.989 128 T CA 1.573 63.641 62.100 -0.053 0.000 1.159 128 T CB -0.233 68.611 68.868 -0.039 0.000 0.928 128 T HN 0.392 nan 8.240 nan 0.000 0.538 129 G N 2.377 111.142 108.800 -0.058 0.000 2.176 129 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 129 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 129 G C 1.019 175.867 174.900 -0.085 0.000 0.986 129 G CA 0.135 45.197 45.100 -0.063 0.000 0.643 129 G HN 0.690 nan 8.290 nan 0.000 0.522 130 V N 1.658 121.514 119.914 -0.097 0.000 2.759 130 V HA 0.004 4.124 4.120 0.000 0.000 0.256 130 V C 2.210 178.316 176.094 0.020 0.000 1.080 130 V CA 2.698 64.935 62.300 -0.105 0.000 1.101 130 V CB -0.110 31.664 31.823 -0.081 0.000 0.698 130 V HN 0.649 nan 8.190 nan 0.000 0.477 131 D N -0.205 120.212 120.400 0.028 0.000 2.328 131 D HA 0.029 4.669 4.640 0.000 0.000 0.226 131 D C 1.004 177.318 176.300 0.023 0.000 1.066 131 D CA 0.714 54.742 54.000 0.046 0.000 0.861 131 D CB 0.002 40.830 40.800 0.046 0.000 0.912 131 D HN 0.602 nan 8.370 nan 0.000 0.521 132 S N -0.802 114.899 115.700 0.003 0.000 2.745 132 S HA 0.239 4.709 4.470 0.000 0.000 0.292 132 S C 0.943 175.543 174.600 -0.001 0.000 1.127 132 S CA -0.731 57.467 58.200 -0.003 0.000 1.007 132 S CB 2.273 65.463 63.200 -0.016 0.000 1.165 132 S HN -0.009 nan 8.310 nan 0.000 0.544 133 E N -0.186 120.013 120.200 -0.003 0.000 2.299 133 E HA -0.049 4.301 4.350 0.000 0.000 0.193 133 E C 1.241 177.836 176.600 -0.009 0.000 0.998 133 E CA 0.530 56.930 56.400 0.000 0.000 0.851 133 E CB -0.001 29.700 29.700 0.001 0.000 0.795 133 E HN 0.699 nan 8.360 nan 0.000 0.492 134 E N -0.202 119.985 120.200 -0.020 0.000 2.112 134 E HA 0.076 4.426 4.350 0.000 0.000 0.190 134 E C 1.040 177.608 176.600 -0.053 0.000 0.979 134 E CA 0.725 57.106 56.400 -0.031 0.000 0.814 134 E CB -0.136 29.544 29.700 -0.033 0.000 0.762 134 E HN 0.345 nan 8.360 nan 0.000 0.460 135 G N -0.380 108.378 108.800 -0.069 0.000 2.593 135 G HA2 -0.221 3.739 3.960 0.000 0.000 0.237 135 G HA3 -0.221 3.739 3.960 0.000 0.000 0.237 135 G C -0.576 174.203 174.900 -0.201 0.000 1.312 135 G CA -0.325 44.695 45.100 -0.134 0.000 0.896 135 G HN 0.463 nan 8.290 nan 0.000 0.574 136 V N -0.760 118.932 119.914 -0.370 0.000 3.078 136 V HA 0.867 4.987 4.120 0.000 0.000 0.311 136 V C -0.219 175.637 176.094 -0.395 0.000 1.138 136 V CA 0.344 62.420 62.300 -0.375 0.000 1.007 136 V CB 2.388 33.956 31.823 -0.425 0.000 1.045 136 V HN 1.526 nan 8.190 nan 0.000 0.432 137 T N 3.446 117.878 114.554 -0.203 0.000 2.809 137 T HA 0.536 4.886 4.350 0.000 0.000 0.284 137 T C -0.661 174.046 174.700 0.010 0.000 0.992 137 T CA -0.231 61.826 62.100 -0.070 0.000 0.957 137 T CB 0.829 69.681 68.868 -0.026 0.000 0.942 137 T HN 0.809 nan 8.240 nan 0.000 0.439 138 c N 2.505 121.193 118.600 0.146 0.000 2.470 138 c HA 1.030 5.600 4.570 0.000 0.000 0.341 138 c C 0.375 174.613 174.090 0.246 0.000 1.190 138 c CA -0.506 55.958 56.329 0.225 0.000 1.904 138 c CB 0.843 43.576 42.510 0.372 0.000 2.354 138 c HN 1.082 nan 8.230 nan 0.000 0.509 139 A N 0.611 123.601 122.820 0.283 0.000 2.589 139 A HA 0.794 5.114 4.320 0.000 0.000 0.296 139 A C -1.538 176.139 177.584 0.154 0.000 1.062 139 A CA -0.396 51.740 52.037 0.166 0.000 0.686 139 A CB 1.429 20.484 19.000 0.092 0.000 1.282 139 A HN 1.507 nan 8.150 nan 0.000 0.404 140 V N 2.584 122.471 119.914 -0.046 0.000 2.777 140 V HA 0.630 4.750 4.120 0.000 0.000 0.306 140 V C -1.108 174.878 176.094 -0.180 0.000 1.112 140 V CA -0.740 61.464 62.300 -0.161 0.000 0.917 140 V CB 2.019 33.541 31.823 -0.502 0.000 1.018 140 V HN 1.050 nan 8.190 nan 0.000 0.426 141 K N 5.536 125.855 120.400 -0.134 0.000 2.143 141 K HA 0.689 5.009 4.320 0.000 0.000 0.272 141 K C -1.375 174.992 176.600 -0.388 0.000 1.001 141 K CA -0.377 55.858 56.287 -0.087 0.000 0.915 141 K CB 1.528 34.070 32.500 0.071 0.000 1.047 141 K HN 0.435 nan 8.250 nan 0.000 0.458 142 F N 0.345 120.142 119.950 -0.255 0.000 2.508 142 F HA 0.642 5.169 4.527 0.000 0.000 0.325 142 F C 0.599 176.174 175.800 -0.376 0.000 1.090 142 F CA -0.204 57.605 58.000 -0.318 0.000 0.945 142 F CB 2.740 41.722 39.000 -0.029 0.000 1.156 142 F HN 0.858 nan 8.300 nan 0.000 0.463 143 G N 0.382 108.997 108.800 -0.309 0.000 2.523 143 G HA2 0.376 4.336 3.960 0.000 0.000 0.291 143 G HA3 0.376 4.336 3.960 0.000 0.000 0.291 143 G C -1.527 173.483 174.900 0.184 0.000 1.450 143 G CA -0.897 44.193 45.100 -0.017 0.000 0.790 143 G HN 0.639 nan 8.290 nan 0.000 0.496 144 S N -0.550 115.334 115.700 0.307 0.000 2.563 144 S HA 0.074 4.544 4.470 0.000 0.000 0.284 144 S C 1.030 175.935 174.600 0.510 0.000 1.331 144 S CA 0.113 58.550 58.200 0.396 0.000 1.047 144 S CB 0.317 63.773 63.200 0.427 0.000 0.859 144 S HN 0.597 nan 8.310 nan 0.000 0.514 145 W N 3.646 125.125 121.300 0.298 0.000 2.453 145 W HA 0.025 4.685 4.660 -0.000 0.000 0.289 145 W C 1.336 177.936 176.519 0.136 0.000 1.215 145 W CA 1.408 58.903 57.345 0.250 0.000 1.297 145 W CB 0.015 29.571 29.460 0.161 0.000 1.113 145 W HN 0.717 nan 8.180 nan 0.000 0.551 146 V N -3.195 116.850 119.914 0.219 0.000 3.432 146 V HA 0.297 4.417 4.120 0.000 0.000 0.298 146 V C -0.927 175.078 176.094 -0.148 0.000 1.464 146 V CA -0.263 62.018 62.300 -0.032 0.000 1.046 146 V CB -0.923 30.837 31.823 -0.105 0.000 0.887 146 V HN -0.039 nan 8.190 nan 0.000 0.441 147 Y N 1.789 122.203 120.300 0.190 0.000 2.364 147 Y HA 0.742 5.292 4.550 0.000 0.000 0.340 147 Y C 0.835 176.842 175.900 0.178 0.000 0.975 147 Y CA -0.152 58.055 58.100 0.178 0.000 1.089 147 Y CB 2.079 40.649 38.460 0.184 0.000 1.192 147 Y HN 0.274 nan 8.280 nan 0.000 0.454 148 S N 0.525 116.386 115.700 0.268 0.000 2.681 148 S HA 0.380 4.850 4.470 0.000 0.000 0.270 148 S C 1.448 176.036 174.600 -0.021 0.000 1.209 148 S CA -0.206 57.986 58.200 -0.013 0.000 0.988 148 S CB 1.167 64.118 63.200 -0.414 0.000 1.006 148 S HN 0.939 nan 8.310 nan 0.000 0.558 149 G N -0.231 108.433 108.800 -0.227 0.000 2.527 149 G HA2 -0.084 3.876 3.960 0.000 0.000 0.219 149 G HA3 -0.084 3.876 3.960 0.000 0.000 0.219 149 G C 0.681 175.573 174.900 -0.013 0.000 1.117 149 G CA 0.340 45.357 45.100 -0.139 0.000 0.759 149 G HN 0.601 nan 8.290 nan 0.000 0.556 150 F N 0.450 120.356 119.950 -0.072 0.000 2.512 150 F HA 0.214 4.741 4.527 -0.000 0.000 0.296 150 F C 2.421 178.231 175.800 0.016 0.000 1.110 150 F CA 0.479 58.462 58.000 -0.027 0.000 1.446 150 F CB 0.173 39.152 39.000 -0.034 0.000 1.092 150 F HN 0.273 nan 8.300 nan 0.000 0.554 151 E N -0.854 119.489 120.200 0.239 0.000 2.256 151 E HA 0.249 4.599 4.350 0.000 0.000 0.198 151 E C 0.168 176.809 176.600 0.069 0.000 0.908 151 E CA 0.332 56.834 56.400 0.170 0.000 0.915 151 E CB 0.862 30.762 29.700 0.334 0.000 0.890 151 E HN 0.074 nan 8.360 nan 0.000 0.484 152 I N 1.981 122.611 120.570 0.100 0.000 2.411 152 I HA 0.185 4.355 4.170 0.000 0.000 0.284 152 I C -1.071 175.095 176.117 0.081 0.000 1.012 152 I CA -0.768 60.573 61.300 0.068 0.000 1.119 152 I CB 1.573 39.616 38.000 0.071 0.000 1.261 152 I HN -0.066 nan 8.210 nan 0.000 0.448 153 D N 7.180 127.622 120.400 0.070 0.000 2.347 153 D HA 0.281 4.921 4.640 0.000 0.000 0.235 153 D C -1.026 175.316 176.300 0.068 0.000 1.149 153 D CA -0.277 53.761 54.000 0.063 0.000 0.850 153 D CB 1.320 42.156 40.800 0.060 0.000 1.061 153 D HN 0.227 nan 8.370 nan 0.000 0.487 154 L N 4.220 125.484 121.223 0.068 0.000 2.280 154 L HA 0.442 4.782 4.340 0.000 0.000 0.287 154 L C -0.480 176.421 176.870 0.050 0.000 1.023 154 L CA -0.160 54.721 54.840 0.068 0.000 0.819 154 L CB 0.743 42.853 42.059 0.086 0.000 1.212 154 L HN 0.241 nan 8.230 nan 0.000 0.420 155 K N 2.354 122.777 120.400 0.038 0.000 2.331 155 K HA 0.839 5.159 4.320 0.000 0.000 0.238 155 K C -0.670 175.930 176.600 -0.001 0.000 1.058 155 K CA -0.730 55.571 56.287 0.023 0.000 0.871 155 K CB 1.931 34.445 32.500 0.023 0.000 1.292 155 K HN 0.675 nan 8.250 nan 0.000 0.470 156 T N -3.109 111.442 114.554 -0.006 0.000 2.838 156 T HA 0.319 4.669 4.350 0.000 0.000 0.292 156 T C -0.290 174.400 174.700 -0.017 0.000 1.113 156 T CA -0.709 61.374 62.100 -0.027 0.000 1.008 156 T CB 1.470 70.328 68.868 -0.018 0.000 1.259 156 T HN 0.344 nan 8.240 nan 0.000 0.520 157 D N 0.062 120.447 120.400 -0.025 0.000 2.380 157 D HA 0.231 4.871 4.640 0.000 0.000 0.212 157 D C 0.558 176.852 176.300 -0.010 0.000 1.021 157 D CA 0.816 54.805 54.000 -0.017 0.000 0.884 157 D CB 0.960 41.747 40.800 -0.023 0.000 1.001 157 D HN 0.735 nan 8.370 nan 0.000 0.506 158 T N -0.741 113.807 114.554 -0.010 0.000 2.923 158 T HA 0.206 4.556 4.350 0.000 0.000 0.311 158 T C -1.075 173.628 174.700 0.004 0.000 1.183 158 T CA -0.660 61.439 62.100 -0.001 0.000 1.020 158 T CB 1.597 70.465 68.868 -0.001 0.000 1.165 158 T HN -0.389 nan 8.240 nan 0.000 0.482 159 D N 2.208 122.613 120.400 0.009 0.000 2.319 159 D HA 0.158 4.798 4.640 0.000 0.000 0.230 159 D C 0.135 176.445 176.300 0.017 0.000 1.094 159 D CA 0.416 54.426 54.000 0.016 0.000 0.856 159 D CB 0.312 41.121 40.800 0.016 0.000 0.915 159 D HN 0.362 nan 8.370 nan 0.000 0.517 160 Q N 0.585 120.394 119.800 0.014 0.000 2.333 160 Q HA 0.309 4.649 4.340 0.000 0.000 0.265 160 Q C -0.196 175.815 176.000 0.019 0.000 0.989 160 Q CA -0.670 55.141 55.803 0.013 0.000 0.842 160 Q CB 2.718 31.461 28.738 0.009 0.000 1.262 160 Q HN -0.075 nan 8.270 nan 0.000 0.451 161 V N 2.280 122.207 119.914 0.021 0.000 2.715 161 V HA -0.027 4.093 4.120 0.000 0.000 0.299 161 V C 0.517 176.629 176.094 0.030 0.000 1.054 161 V CA -0.111 62.210 62.300 0.036 0.000 1.077 161 V CB 0.959 32.793 31.823 0.019 0.000 0.972 161 V HN 0.643 nan 8.190 nan 0.000 0.484 162 D N 3.652 124.079 120.400 0.045 0.000 2.371 162 D HA 0.169 4.809 4.640 0.000 0.000 0.256 162 D C 0.333 176.666 176.300 0.055 0.000 1.193 162 D CA 0.264 54.292 54.000 0.046 0.000 0.881 162 D CB 0.984 41.817 40.800 0.055 0.000 1.143 162 D HN 0.446 nan 8.370 nan 0.000 0.473 163 L N 2.806 124.058 121.223 0.049 0.000 2.906 163 L HA 0.034 4.373 4.340 0.000 0.000 0.255 163 L C 2.017 178.946 176.870 0.098 0.000 1.166 163 L CA -0.103 54.777 54.840 0.067 0.000 0.977 163 L CB 0.215 42.276 42.059 0.003 0.000 1.313 163 L HN 0.331 nan 8.230 nan 0.000 0.549 164 S N -1.630 114.116 115.700 0.077 0.000 2.507 164 S HA -0.058 4.412 4.470 0.000 0.000 0.235 164 S C 1.402 176.054 174.600 0.087 0.000 0.988 164 S CA 0.895 59.139 58.200 0.074 0.000 0.944 164 S CB -0.095 63.139 63.200 0.058 0.000 0.762 164 S HN 0.320 nan 8.310 nan 0.000 0.526 165 S N -0.164 115.593 115.700 0.096 0.000 2.593 165 S HA 0.281 4.751 4.470 0.000 0.000 0.236 165 S C -0.262 174.394 174.600 0.095 0.000 0.991 165 S CA -0.709 57.536 58.200 0.076 0.000 0.963 165 S CB -0.299 62.922 63.200 0.035 0.000 0.865 165 S HN 0.619 nan 8.310 nan 0.000 0.488 166 Y N 3.319 123.634 120.300 0.024 0.000 2.605 166 Y HA 0.160 4.710 4.550 -0.000 0.000 0.336 166 Y C 0.236 176.189 175.900 0.088 0.000 1.111 166 Y CA -1.318 56.809 58.100 0.046 0.000 1.422 166 Y CB -0.190 38.291 38.460 0.036 0.000 1.193 166 Y HN 0.318 nan 8.280 nan 0.000 0.526 167 Y N 6.158 126.176 120.300 -0.470 0.000 2.861 167 Y HA -0.127 4.423 4.550 -0.000 0.000 0.375 167 Y C 1.202 176.967 175.900 -0.226 0.000 1.293 167 Y CA 0.173 58.065 58.100 -0.348 0.000 1.651 167 Y CB 0.094 38.314 38.460 -0.401 0.000 1.156 167 Y HN 0.820 nan 8.280 nan 0.000 0.533 168 A N 3.785 126.385 122.820 -0.367 0.000 2.032 168 A HA -0.150 4.170 4.320 0.000 0.000 0.221 168 A C 1.716 179.028 177.584 -0.453 0.000 1.165 168 A CA 1.925 53.779 52.037 -0.305 0.000 0.645 168 A CB -0.342 18.545 19.000 -0.188 0.000 0.807 168 A HN 0.624 nan 8.150 nan 0.000 0.453 169 S N -0.451 114.652 115.700 -0.995 0.000 2.661 169 S HA 0.285 4.755 4.470 0.000 0.000 0.245 169 S C 0.262 174.522 174.600 -0.567 0.000 1.117 169 S CA -0.136 57.646 58.200 -0.697 0.000 1.091 169 S CB 0.100 62.978 63.200 -0.538 0.000 0.887 169 S HN 0.496 nan 8.310 nan 0.000 0.491 170 S N 1.300 116.769 115.700 -0.385 0.000 2.584 170 S HA 0.190 4.660 4.470 0.000 0.000 0.270 170 S C 1.334 175.919 174.600 -0.026 0.000 1.346 170 S CA -0.157 58.038 58.200 -0.008 0.000 1.018 170 S CB 0.551 63.747 63.200 -0.006 0.000 0.899 170 S HN 0.442 nan 8.310 nan 0.000 0.542 171 K N 1.354 121.689 120.400 -0.108 0.000 2.211 171 K HA -0.024 4.296 4.320 0.000 0.000 0.203 171 K C -0.397 175.923 176.600 -0.466 0.000 1.050 171 K CA 1.024 57.081 56.287 -0.382 0.000 0.945 171 K CB -0.038 32.026 32.500 -0.727 0.000 0.732 171 K HN 0.578 nan 8.250 nan 0.000 0.451 172 Y N 0.564 120.975 120.300 0.185 0.000 2.457 172 Y HA 0.273 4.823 4.550 0.000 0.000 0.333 172 Y C -0.157 175.895 175.900 0.255 0.000 1.119 172 Y CA -1.378 56.864 58.100 0.237 0.000 1.143 172 Y CB 1.266 39.871 38.460 0.242 0.000 1.230 172 Y HN -0.113 nan 8.280 nan 0.000 0.469 173 E N 1.939 122.352 120.200 0.355 0.000 2.158 173 E HA 0.483 4.833 4.350 0.000 0.000 0.271 173 E C -1.571 175.114 176.600 0.142 0.000 0.911 173 E CA -0.870 55.647 56.400 0.195 0.000 0.767 173 E CB 0.842 30.622 29.700 0.133 0.000 1.120 173 E HN 0.471 nan 8.360 nan 0.000 0.405 174 I N 6.036 126.575 120.570 -0.051 0.000 2.337 174 I HA 0.056 4.226 4.170 0.000 0.000 0.291 174 I C 0.836 176.941 176.117 -0.020 0.000 1.046 174 I CA 0.171 61.422 61.300 -0.082 0.000 1.324 174 I CB 0.908 38.708 38.000 -0.334 0.000 1.409 174 I HN 0.767 nan 8.210 nan 0.000 0.494 175 L N 4.135 125.378 121.223 0.034 0.000 2.209 175 L HA 0.105 4.445 4.340 0.000 0.000 0.207 175 L C 0.561 177.433 176.870 0.004 0.000 1.094 175 L CA 0.507 55.358 54.840 0.018 0.000 0.790 175 L CB -0.269 41.802 42.059 0.021 0.000 0.932 175 L HN 0.796 nan 8.230 nan 0.000 0.447 176 S N -1.173 114.531 115.700 0.007 0.000 2.580 176 S HA 0.714 5.184 4.470 0.000 0.000 0.281 176 S C -1.127 173.473 174.600 0.002 0.000 1.129 176 S CA -0.377 57.823 58.200 -0.001 0.000 0.862 176 S CB 1.915 65.118 63.200 0.006 0.000 1.090 176 S HN 0.076 nan 8.310 nan 0.000 0.451 177 A N 2.027 124.839 122.820 -0.013 0.000 2.530 177 A HA 0.808 5.128 4.320 0.000 0.000 0.279 177 A C -0.193 177.384 177.584 -0.012 0.000 1.109 177 A CA -0.181 51.844 52.037 -0.020 0.000 0.763 177 A CB 0.788 19.757 19.000 -0.052 0.000 1.257 177 A HN 1.839 nan 8.150 nan 0.000 0.424 178 T N -0.224 114.326 114.554 -0.006 0.000 2.907 178 T HA 0.705 5.055 4.350 0.000 0.000 0.292 178 T C -0.662 174.042 174.700 0.007 0.000 1.043 178 T CA -0.661 61.442 62.100 0.005 0.000 1.003 178 T CB 1.666 70.540 68.868 0.011 0.000 1.084 178 T HN 0.830 nan 8.240 nan 0.000 0.483 179 Q N 1.175 120.994 119.800 0.031 0.000 2.523 179 Q HA 0.451 4.791 4.340 0.000 0.000 0.251 179 Q C -1.306 174.726 176.000 0.054 0.000 1.033 179 Q CA -0.771 55.069 55.803 0.062 0.000 0.746 179 Q CB 0.786 29.607 28.738 0.138 0.000 1.189 179 Q HN 0.608 nan 8.270 nan 0.000 0.508 180 T N 2.433 117.016 114.554 0.049 0.000 2.767 180 T HA 0.332 4.682 4.350 0.000 0.000 0.284 180 T C -0.226 174.505 174.700 0.052 0.000 0.973 180 T CA -0.662 61.464 62.100 0.043 0.000 0.996 180 T CB 1.397 70.285 68.868 0.034 0.000 0.927 180 T HN 0.523 nan 8.240 nan 0.000 0.456 181 R N 2.609 123.136 120.500 0.044 0.000 2.543 181 R HA 0.278 4.618 4.340 0.000 0.000 0.277 181 R C -0.606 175.720 176.300 0.044 0.000 1.074 181 R CA -0.089 56.039 56.100 0.048 0.000 1.076 181 R CB 0.499 30.822 30.300 0.038 0.000 0.993 181 R HN 0.648 nan 8.270 nan 0.000 0.459 182 Q N 2.228 122.057 119.800 0.049 0.000 2.345 182 Q HA 0.392 4.732 4.340 0.000 0.000 0.275 182 Q C -1.584 174.431 176.000 0.024 0.000 1.063 182 Q CA -1.006 54.819 55.803 0.038 0.000 0.819 182 Q CB 3.127 31.892 28.738 0.045 0.000 1.356 182 Q HN 0.379 nan 8.270 nan 0.000 0.418 183 V N 2.270 122.185 119.914 0.001 0.000 2.409 183 V HA 0.328 4.448 4.120 0.000 0.000 0.291 183 V C -0.531 175.499 176.094 -0.107 0.000 1.020 183 V CA -0.817 61.450 62.300 -0.054 0.000 0.848 183 V CB 1.573 33.384 31.823 -0.020 0.000 0.990 183 V HN 0.642 nan 8.190 nan 0.000 0.430 184 Q N 3.664 123.336 119.800 -0.213 0.000 2.307 184 Q HA 0.471 4.811 4.340 0.000 0.000 0.262 184 Q C -0.864 174.786 176.000 -0.584 0.000 0.961 184 Q CA -0.323 55.262 55.803 -0.365 0.000 0.882 184 Q CB 1.658 30.138 28.738 -0.430 0.000 1.264 184 Q HN 0.709 nan 8.270 nan 0.000 0.446 185 H N 3.061 121.897 119.070 -0.389 0.000 2.511 185 H HA 0.283 4.839 4.556 -0.000 0.000 0.328 185 H C -0.800 174.341 175.328 -0.311 0.000 1.044 185 H CA -0.311 55.579 56.048 -0.264 0.000 1.212 185 H CB 0.858 30.541 29.762 -0.132 0.000 1.428 185 H HN 0.474 nan 8.280 nan 0.000 0.483 186 Y N 0.694 121.065 120.300 0.120 0.000 2.361 186 Y HA 0.039 4.589 4.550 0.000 0.000 0.332 186 Y C 1.819 177.762 175.900 0.071 0.000 1.101 186 Y CA -0.435 57.712 58.100 0.079 0.000 1.137 186 Y CB 1.551 40.047 38.460 0.061 0.000 1.207 186 Y HN 0.583 nan 8.280 nan 0.000 0.463 187 S N 0.873 116.704 115.700 0.219 0.000 2.365 187 S HA -0.292 4.178 4.470 0.000 0.000 0.225 187 S C 2.176 176.851 174.600 0.124 0.000 1.039 187 S CA 1.920 60.199 58.200 0.131 0.000 1.033 187 S CB -0.675 62.583 63.200 0.097 0.000 0.887 187 S HN 0.985 nan 8.310 nan 0.000 0.447 188 C N 1.184 120.561 119.300 0.128 0.000 2.401 188 C HA 0.036 4.496 4.460 0.000 0.000 0.276 188 C C 1.258 176.311 174.990 0.106 0.000 1.233 188 C CA -0.986 58.081 59.018 0.082 0.000 1.753 188 C CB -1.714 26.040 27.740 0.024 0.000 2.029 188 C HN 0.543 nan 8.230 nan 0.000 0.478 189 C N 0.801 120.203 119.300 0.170 0.000 2.712 189 C HA 0.545 5.005 4.460 0.000 0.000 0.308 189 C C -0.924 174.158 174.990 0.153 0.000 1.201 189 C CA -0.636 58.483 59.018 0.169 0.000 1.554 189 C CB 1.616 29.486 27.740 0.216 0.000 2.117 189 C HN 0.389 nan 8.230 nan 0.000 0.480 190 P HA -0.032 nan 4.420 nan 0.000 0.221 190 P C 0.192 177.492 177.300 -0.001 0.000 1.155 190 P CA 1.189 64.372 63.100 0.138 0.000 0.812 190 P CB 0.113 31.933 31.700 0.200 0.000 0.801 191 E N 2.609 122.715 120.200 -0.156 0.000 2.316 191 E HA 0.220 4.570 4.350 0.000 0.000 0.275 191 E C -2.497 173.605 176.600 -0.830 0.000 1.029 191 E CA -2.439 53.428 56.400 -0.888 0.000 0.871 191 E CB 0.376 29.770 29.700 -0.511 0.000 1.022 191 E HN 0.188 nan 8.360 nan 0.000 0.418 192 P HA 0.253 nan 4.420 nan 0.000 0.278 192 P C -1.221 175.598 177.300 -0.801 0.000 1.258 192 P CA -0.479 62.153 63.100 -0.781 0.000 0.811 192 P CB 0.399 31.635 31.700 -0.773 0.000 1.063 193 Y N -0.040 120.120 120.300 -0.234 0.000 2.393 193 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 193 Y C 0.470 176.331 175.900 -0.065 0.000 0.988 193 Y CA -0.575 57.486 58.100 -0.065 0.000 1.078 193 Y CB 1.689 40.202 38.460 0.088 0.000 1.203 193 Y HN 0.099 nan 8.280 nan 0.000 0.453 194 I N 3.031 123.687 120.570 0.144 0.000 2.647 194 I HA 0.474 4.644 4.170 0.000 0.000 0.295 194 I C -1.329 174.890 176.117 0.171 0.000 1.078 194 I CA -0.834 60.528 61.300 0.103 0.000 1.048 194 I CB 2.234 40.266 38.000 0.054 0.000 1.239 194 I HN 0.634 nan 8.210 nan 0.000 0.421 195 D N 3.805 124.292 120.400 0.144 0.000 2.579 195 D HA 0.581 5.221 4.640 0.000 0.000 0.257 195 D C -1.431 174.940 176.300 0.119 0.000 1.176 195 D CA -0.632 53.459 54.000 0.152 0.000 0.914 195 D CB 2.055 42.976 40.800 0.201 0.000 1.431 195 D HN 0.159 nan 8.370 nan 0.000 0.454 196 V N 1.002 120.999 119.914 0.138 0.000 2.409 196 V HA 0.393 4.513 4.120 0.000 0.000 0.291 196 V C -0.279 175.921 176.094 0.177 0.000 1.020 196 V CA -0.908 61.478 62.300 0.143 0.000 0.848 196 V CB 1.179 33.084 31.823 0.136 0.000 0.990 196 V HN 0.682 nan 8.190 nan 0.000 0.430 197 N N 4.556 123.327 118.700 0.118 0.000 2.500 197 N HA 0.267 5.007 4.740 0.000 0.000 0.236 197 N C -0.666 174.876 175.510 0.054 0.000 1.022 197 N CA -0.677 52.426 53.050 0.088 0.000 0.935 197 N CB 0.913 39.438 38.487 0.064 0.000 1.147 197 N HN 0.575 nan 8.380 nan 0.000 0.512 198 L N 5.443 126.682 121.223 0.027 0.000 2.385 198 L HA 0.242 4.582 4.340 0.000 0.000 0.281 198 L C -1.032 175.792 176.870 -0.078 0.000 1.106 198 L CA -0.035 54.743 54.840 -0.105 0.000 0.856 198 L CB 0.697 42.559 42.059 -0.329 0.000 1.186 198 L HN 0.172 nan 8.230 nan 0.000 0.453 199 V N 5.884 125.777 119.914 -0.034 0.000 2.448 199 V HA 0.572 4.692 4.120 0.000 0.000 0.295 199 V C -0.470 175.639 176.094 0.024 0.000 1.025 199 V CA -0.667 61.640 62.300 0.013 0.000 0.859 199 V CB 1.793 33.632 31.823 0.026 0.000 0.988 199 V HN 0.461 nan 8.190 nan 0.000 0.431 200 V N 4.423 124.389 119.914 0.085 0.000 2.525 200 V HA 0.504 4.624 4.120 0.000 0.000 0.299 200 V C -0.328 175.918 176.094 0.254 0.000 1.034 200 V CA -0.882 61.499 62.300 0.134 0.000 0.863 200 V CB 1.833 33.723 31.823 0.111 0.000 0.999 200 V HN 0.882 nan 8.190 nan 0.000 0.423 201 K N 5.212 125.723 120.400 0.185 0.000 2.274 201 K HA 0.798 5.118 4.320 0.000 0.000 0.262 201 K C -1.319 175.402 176.600 0.201 0.000 0.961 201 K CA -0.412 55.943 56.287 0.112 0.000 0.833 201 K CB 1.370 33.878 32.500 0.013 0.000 1.102 201 K HN 0.608 nan 8.250 nan 0.000 0.436 202 F N 0.762 120.703 119.950 -0.014 0.000 2.745 202 F HA 0.653 5.180 4.527 -0.000 0.000 0.316 202 F C -1.275 174.552 175.800 0.045 0.000 1.155 202 F CA -1.254 56.752 58.000 0.009 0.000 0.937 202 F CB 0.926 39.929 39.000 0.005 0.000 1.361 202 F HN 0.587 nan 8.300 nan 0.000 0.472 203 R N -0.660 119.988 120.500 0.248 0.000 2.733 203 R HA 0.518 4.858 4.340 0.000 0.000 0.272 203 R C -1.888 174.634 176.300 0.370 0.000 1.029 203 R CA -1.109 55.100 56.100 0.182 0.000 0.888 203 R CB 1.474 31.812 30.300 0.064 0.000 1.251 203 R HN 0.687 nan 8.270 nan 0.000 0.464 204 E N 1.590 121.966 120.200 0.294 0.000 2.366 204 E HA 0.066 4.416 4.350 0.000 0.000 0.266 204 E C -0.128 176.530 176.600 0.097 0.000 1.015 204 E CA -0.295 56.218 56.400 0.189 0.000 0.906 204 E CB 0.990 30.760 29.700 0.116 0.000 0.979 204 E HN 0.322 nan 8.360 nan 0.000 0.443 205 R N 0.000 120.531 120.500 0.051 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.123 56.100 0.038 0.000 0.921 205 R CB 0.000 30.308 30.300 0.014 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535