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 2w8f_1_I 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 0.000 175.978 176.000 -0.036 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 2 A N 2.557 125.362 122.820 -0.025 0.000 1.881 2 A HA -0.288 4.032 4.320 0.000 0.000 0.219 2 A C 1.932 179.499 177.584 -0.029 0.000 1.215 2 A CA 2.389 54.411 52.037 -0.024 0.000 0.648 2 A CB -0.971 18.019 19.000 -0.016 0.000 0.832 2 A HN 0.528 nan 8.150 nan 0.000 0.455 3 N N -0.596 118.092 118.700 -0.019 0.000 2.142 3 N HA -0.119 4.621 4.740 0.000 0.000 0.186 3 N C 1.663 177.137 175.510 -0.061 0.000 1.023 3 N CA 1.554 54.604 53.050 0.001 0.000 0.852 3 N CB -0.560 37.946 38.487 0.031 0.000 0.998 3 N HN 0.421 nan 8.380 nan 0.000 0.424 4 L N 1.363 122.514 121.223 -0.121 0.000 2.046 4 L HA -0.016 4.324 4.340 0.000 0.000 0.208 4 L C 2.216 178.907 176.870 -0.299 0.000 1.077 4 L CA 1.345 56.031 54.840 -0.256 0.000 0.747 4 L CB -0.580 41.362 42.059 -0.194 0.000 0.896 4 L HN 0.109 nan 8.230 nan 0.000 0.432 5 M N -1.100 118.395 119.600 -0.176 0.000 2.082 5 M HA -0.277 4.203 4.480 0.000 0.000 0.258 5 M C 2.519 178.724 176.300 -0.158 0.000 1.069 5 M CA 1.986 57.197 55.300 -0.147 0.000 1.102 5 M CB -0.428 32.123 32.600 -0.081 0.000 1.336 5 M HN 0.229 nan 8.290 nan 0.000 0.404 6 R N 0.335 120.769 120.500 -0.110 0.000 2.081 6 R HA -0.183 4.157 4.340 0.000 0.000 0.235 6 R C 2.156 178.373 176.300 -0.138 0.000 1.131 6 R CA 1.380 57.446 56.100 -0.057 0.000 0.960 6 R CB -0.359 29.964 30.300 0.039 0.000 0.856 6 R HN 0.251 nan 8.270 nan 0.000 0.436 7 L N 1.466 122.487 121.223 -0.337 0.000 2.017 7 L HA -0.177 4.163 4.340 0.000 0.000 0.208 7 L C 1.763 178.153 176.870 -0.799 0.000 1.073 7 L CA 1.922 56.251 54.840 -0.853 0.000 0.745 7 L CB -0.333 40.955 42.059 -1.285 0.000 0.894 7 L HN 0.024 nan 8.230 nan 0.000 0.432 8 K N -1.100 118.861 120.400 -0.732 0.000 2.057 8 K HA -0.145 4.175 4.320 0.000 0.000 0.207 8 K C 2.353 178.719 176.600 -0.391 0.000 1.049 8 K CA 1.395 57.271 56.287 -0.684 0.000 0.931 8 K CB -0.326 31.929 32.500 -0.407 0.000 0.714 8 K HN 0.387 nan 8.250 nan 0.000 0.440 9 S N 1.271 116.830 115.700 -0.236 0.000 2.348 9 S HA -0.178 4.292 4.470 0.000 0.000 0.221 9 S C 1.387 175.921 174.600 -0.110 0.000 1.033 9 S CA 1.731 59.868 58.200 -0.105 0.000 1.010 9 S CB -0.298 62.862 63.200 -0.066 0.000 0.891 9 S HN 0.206 nan 8.310 nan 0.000 0.442 10 D N 1.043 121.355 120.400 -0.148 0.000 2.182 10 D HA -0.057 4.583 4.640 0.000 0.000 0.201 10 D C 1.814 178.029 176.300 -0.142 0.000 0.986 10 D CA 0.908 54.850 54.000 -0.097 0.000 0.847 10 D CB -0.271 40.511 40.800 -0.029 0.000 0.942 10 D HN 0.400 nan 8.370 nan 0.000 0.467 11 L N -1.211 119.808 121.223 -0.341 0.000 2.249 11 L HA 0.010 4.350 4.340 0.000 0.000 0.207 11 L C 1.412 178.188 176.870 -0.158 0.000 1.090 11 L CA 0.505 55.113 54.840 -0.388 0.000 0.802 11 L CB 0.068 41.628 42.059 -0.830 0.000 0.947 11 L HN -0.046 nan 8.230 nan 0.000 0.453 12 F N -1.336 118.613 119.950 -0.002 0.000 2.752 12 F HA 0.170 4.697 4.527 0.000 0.000 0.310 12 F C 1.815 177.629 175.800 0.023 0.000 1.097 12 F CA -0.135 57.880 58.000 0.026 0.000 1.238 12 F CB -0.239 38.770 39.000 0.014 0.000 1.061 12 F HN -0.012 nan 8.300 nan 0.000 0.591 13 N N -0.255 118.549 118.700 0.172 0.000 2.510 13 N HA 0.088 4.828 4.740 0.000 0.000 0.186 13 N C 1.707 177.263 175.510 0.078 0.000 1.051 13 N CA 0.394 53.509 53.050 0.109 0.000 0.877 13 N CB 0.014 38.543 38.487 0.071 0.000 1.183 13 N HN 0.093 nan 8.380 nan 0.000 0.443 14 R N 0.225 120.761 120.500 0.061 0.000 2.193 14 R HA 0.234 4.574 4.340 0.000 0.000 0.213 14 R C -0.015 176.323 176.300 0.064 0.000 1.055 14 R CA 0.456 56.586 56.100 0.050 0.000 0.995 14 R CB 0.160 30.481 30.300 0.034 0.000 0.893 14 R HN -0.013 nan 8.270 nan 0.000 0.459 15 S N 1.094 116.847 115.700 0.089 0.000 2.501 15 S HA 0.414 4.884 4.470 0.000 0.000 0.301 15 S C -2.341 172.331 174.600 0.120 0.000 1.096 15 S CA -1.335 56.927 58.200 0.103 0.000 1.063 15 S CB 2.140 65.413 63.200 0.121 0.000 1.042 15 S HN -0.073 nan 8.310 nan 0.000 0.494 16 P HA 0.147 nan 4.420 nan 0.000 0.272 16 P C -0.140 177.247 177.300 0.146 0.000 1.230 16 P CA -0.433 62.731 63.100 0.106 0.000 0.788 16 P CB 0.397 32.146 31.700 0.081 0.000 0.949 17 M N 1.618 121.304 119.600 0.144 0.000 2.232 17 M HA 0.074 4.554 4.480 0.000 0.000 0.321 17 M C -0.198 176.228 176.300 0.210 0.000 1.101 17 M CA -0.276 55.142 55.300 0.195 0.000 1.181 17 M CB 0.147 32.851 32.600 0.174 0.000 1.432 17 M HN 0.314 nan 8.290 nan 0.000 0.457 18 Y N 5.571 125.947 120.300 0.127 0.000 2.544 18 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 18 Y C -1.811 174.085 175.900 -0.005 0.000 1.136 18 Y CA -1.790 56.328 58.100 0.031 0.000 1.417 18 Y CB 0.358 38.821 38.460 0.005 0.000 1.229 18 Y HN 0.431 nan 8.280 nan 0.000 0.532 19 P HA 0.219 nan 4.420 nan 0.000 0.255 19 P C 0.066 177.022 177.300 -0.573 0.000 1.301 19 P CA 0.950 63.828 63.100 -0.370 0.000 0.817 19 P CB -0.128 31.431 31.700 -0.235 0.000 1.259 20 G N 1.496 109.409 108.800 -1.479 0.000 2.730 20 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 20 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 20 G C -3.120 171.219 174.900 -0.936 0.000 1.343 20 G CA -0.839 43.506 45.100 -1.259 0.000 0.826 20 G HN 0.092 nan 8.290 nan 0.000 0.582 21 P HA 0.468 nan 4.420 nan 0.000 0.274 21 P C 0.393 177.631 177.300 -0.103 0.000 1.237 21 P CA 0.434 63.357 63.100 -0.295 0.000 0.793 21 P CB 1.241 32.758 31.700 -0.306 0.000 0.977 22 T N -2.875 111.655 114.554 -0.039 0.000 2.910 22 T HA 0.356 4.706 4.350 0.000 0.000 0.287 22 T C 1.260 175.979 174.700 0.031 0.000 1.050 22 T CA -0.799 61.317 62.100 0.027 0.000 1.011 22 T CB 1.481 70.352 68.868 0.004 0.000 1.195 22 T HN 0.441 nan 8.240 nan 0.000 0.540 23 K N 0.064 120.486 120.400 0.037 0.000 2.097 23 K HA -0.103 4.217 4.320 0.000 0.000 0.205 23 K C 0.826 177.392 176.600 -0.058 0.000 1.050 23 K CA 1.481 57.767 56.287 -0.002 0.000 0.938 23 K CB -0.420 32.048 32.500 -0.054 0.000 0.718 23 K HN 0.415 nan 8.250 nan 0.000 0.442 24 D N 0.981 121.351 120.400 -0.049 0.000 2.371 24 D HA -0.049 4.591 4.640 0.000 0.000 0.221 24 D C -0.108 176.174 176.300 -0.029 0.000 0.986 24 D CA 0.885 54.856 54.000 -0.049 0.000 0.899 24 D CB 0.135 40.912 40.800 -0.039 0.000 0.902 24 D HN 0.227 nan 8.370 nan 0.000 0.530 25 D N -0.378 120.011 120.400 -0.017 0.000 3.100 25 D HA 0.142 4.782 4.640 0.000 0.000 0.350 25 D C -2.533 173.765 176.300 -0.004 0.000 1.310 25 D CA -1.131 52.865 54.000 -0.007 0.000 0.741 25 D CB 1.452 42.250 40.800 -0.003 0.000 1.248 25 D HN 0.053 nan 8.370 nan 0.000 0.527 26 P HA 0.441 nan 4.420 nan 0.000 0.284 26 P C -0.611 176.684 177.300 -0.008 0.000 1.292 26 P CA -0.731 62.371 63.100 0.003 0.000 0.800 26 P CB 1.813 33.535 31.700 0.035 0.000 1.188 27 L N -0.793 120.418 121.223 -0.020 0.000 2.401 27 L HA 0.463 4.803 4.340 0.000 0.000 0.266 27 L C -0.554 176.334 176.870 0.030 0.000 0.991 27 L CA -0.195 54.639 54.840 -0.011 0.000 0.818 27 L CB 2.199 44.215 42.059 -0.072 0.000 1.321 27 L HN 0.238 nan 8.230 nan 0.000 0.413 28 T N 2.897 117.488 114.554 0.062 0.000 2.799 28 T HA 0.541 4.891 4.350 0.000 0.000 0.286 28 T C -0.647 174.137 174.700 0.141 0.000 0.973 28 T CA -0.296 61.853 62.100 0.081 0.000 1.035 28 T CB 1.315 70.221 68.868 0.064 0.000 0.932 28 T HN 0.247 nan 8.240 nan 0.000 0.469 29 V N 3.821 123.817 119.914 0.136 0.000 2.495 29 V HA 0.454 4.574 4.120 0.000 0.000 0.298 29 V C 0.245 176.418 176.094 0.131 0.000 1.031 29 V CA -0.759 61.655 62.300 0.190 0.000 0.871 29 V CB 2.064 33.982 31.823 0.159 0.000 0.988 29 V HN 0.934 nan 8.190 nan 0.000 0.432 30 T N 6.142 120.776 114.554 0.135 0.000 2.794 30 T HA 0.671 5.021 4.350 0.000 0.000 0.280 30 T C -0.684 174.029 174.700 0.021 0.000 0.987 30 T CA -0.257 61.879 62.100 0.060 0.000 0.993 30 T CB 1.300 70.191 68.868 0.039 0.000 0.939 30 T HN 0.302 nan 8.240 nan 0.000 0.449 31 L N 2.589 123.785 121.223 -0.045 0.000 2.346 31 L HA 0.853 5.193 4.340 0.000 0.000 0.274 31 L C 0.060 176.784 176.870 -0.245 0.000 1.007 31 L CA 0.022 54.756 54.840 -0.176 0.000 0.818 31 L CB 1.899 43.851 42.059 -0.177 0.000 1.284 31 L HN 0.839 nan 8.230 nan 0.000 0.424 32 G N 2.495 111.038 108.800 -0.427 0.000 2.766 32 G HA2 0.542 4.502 3.960 0.000 0.000 0.297 32 G HA3 0.542 4.502 3.960 0.000 0.000 0.297 32 G C -1.896 172.704 174.900 -0.500 0.000 1.431 32 G CA -0.359 44.547 45.100 -0.323 0.000 1.042 32 G HN 0.210 nan 8.290 nan 0.000 0.542 33 F N 0.841 120.708 119.950 -0.139 0.000 2.443 33 F HA 0.560 5.087 4.527 0.000 0.000 0.335 33 F C 0.674 176.432 175.800 -0.070 0.000 1.104 33 F CA -0.552 57.356 58.000 -0.153 0.000 1.013 33 F CB 2.845 41.656 39.000 -0.315 0.000 1.136 33 F HN 0.221 nan 8.300 nan 0.000 0.470 34 T N 5.002 119.645 114.554 0.150 0.000 2.801 34 T HA 0.317 4.667 4.350 0.000 0.000 0.306 34 T C -0.699 174.002 174.700 0.001 0.000 1.020 34 T CA -0.391 61.739 62.100 0.051 0.000 0.948 34 T CB 0.406 69.294 68.868 0.033 0.000 0.962 34 T HN 0.305 nan 8.240 nan 0.000 0.465 35 L N 4.101 125.356 121.223 0.054 0.000 2.315 35 L HA 0.343 4.683 4.340 0.000 0.000 0.283 35 L C 1.189 178.146 176.870 0.145 0.000 1.089 35 L CA 0.426 55.333 54.840 0.111 0.000 0.833 35 L CB 0.956 43.071 42.059 0.093 0.000 1.170 35 L HN 0.663 nan 8.230 nan 0.000 0.442 36 Q N 2.081 121.892 119.800 0.018 0.000 2.304 36 Q HA 0.129 4.469 4.340 0.000 0.000 0.204 36 Q C -0.564 175.287 176.000 -0.249 0.000 0.936 36 Q CA 0.479 56.205 55.803 -0.129 0.000 0.878 36 Q CB 0.635 29.199 28.738 -0.290 0.000 0.983 36 Q HN 0.790 nan 8.270 nan 0.000 0.516 37 D N -0.959 119.372 120.400 -0.116 0.000 2.836 37 D HA 0.265 4.905 4.640 0.000 0.000 0.215 37 D C -1.553 174.800 176.300 0.087 0.000 1.255 37 D CA -0.434 53.448 54.000 -0.196 0.000 0.822 37 D CB 1.426 42.134 40.800 -0.153 0.000 1.656 37 D HN 0.113 nan 8.370 nan 0.000 0.511 38 I N 4.015 124.704 120.570 0.198 0.000 2.297 38 I HA 0.156 4.326 4.170 0.000 0.000 0.291 38 I C 1.309 177.520 176.117 0.157 0.000 1.033 38 I CA -0.551 60.797 61.300 0.081 0.000 1.253 38 I CB 1.544 39.450 38.000 -0.156 0.000 1.396 38 I HN 0.295 nan 8.210 nan 0.000 0.476 39 V N 5.328 125.299 119.914 0.095 0.000 2.446 39 V HA -0.009 4.111 4.120 0.000 0.000 0.244 39 V C 0.717 176.923 176.094 0.187 0.000 1.039 39 V CA 1.218 63.593 62.300 0.124 0.000 1.045 39 V CB -0.381 31.477 31.823 0.058 0.000 0.681 39 V HN 0.774 nan 8.190 nan 0.000 0.459 40 K N 0.457 120.932 120.400 0.126 0.000 2.546 40 K HA 0.530 4.850 4.320 0.000 0.000 0.264 40 K C -1.679 174.940 176.600 0.031 0.000 0.937 40 K CA -0.537 55.834 56.287 0.139 0.000 0.833 40 K CB 2.776 35.325 32.500 0.083 0.000 1.378 40 K HN -0.005 nan 8.250 nan 0.000 0.432 41 V N -0.378 119.582 119.914 0.077 0.000 2.628 41 V HA 0.564 4.684 4.120 0.000 0.000 0.306 41 V C -1.009 175.102 176.094 0.028 0.000 1.045 41 V CA -0.591 61.711 62.300 0.004 0.000 0.905 41 V CB 1.734 33.558 31.823 0.001 0.000 0.997 41 V HN 0.852 nan 8.190 nan 0.000 0.436 42 D N 2.757 123.150 120.400 -0.012 0.000 2.477 42 D HA 0.363 5.003 4.640 0.000 0.000 0.239 42 D C 1.123 177.416 176.300 -0.010 0.000 1.102 42 D CA -0.009 53.989 54.000 -0.005 0.000 0.901 42 D CB 1.587 42.376 40.800 -0.017 0.000 1.026 42 D HN 0.680 nan 8.370 nan 0.000 0.515 43 S N 1.226 116.930 115.700 0.008 0.000 2.420 43 S HA -0.192 4.278 4.470 0.000 0.000 0.237 43 S C 1.868 176.464 174.600 -0.007 0.000 1.023 43 S CA 1.408 59.609 58.200 0.002 0.000 0.991 43 S CB -0.005 63.204 63.200 0.016 0.000 0.792 43 S HN 0.607 nan 8.310 nan 0.000 0.488 44 S N 0.839 116.536 115.700 -0.005 0.000 2.503 44 S HA 0.022 4.492 4.470 0.000 0.000 0.217 44 S C 1.610 176.203 174.600 -0.013 0.000 0.999 44 S CA 0.788 58.984 58.200 -0.006 0.000 0.914 44 S CB -0.244 62.955 63.200 -0.001 0.000 0.782 44 S HN 0.624 nan 8.310 nan 0.000 0.520 45 T N -1.837 112.706 114.554 -0.019 0.000 2.975 45 T HA 0.283 4.633 4.350 0.000 0.000 0.257 45 T C 0.072 174.748 174.700 -0.040 0.000 1.003 45 T CA -0.162 61.923 62.100 -0.025 0.000 0.932 45 T CB -0.414 68.440 68.868 -0.023 0.000 1.087 45 T HN 0.222 nan 8.240 nan 0.000 0.512 46 N N 2.166 120.837 118.700 -0.049 0.000 2.663 46 N HA -0.116 4.624 4.740 0.000 0.000 0.263 46 N C -1.163 174.276 175.510 -0.120 0.000 1.109 46 N CA 0.789 53.794 53.050 -0.075 0.000 0.701 46 N CB -1.256 37.195 38.487 -0.061 0.000 0.879 46 N HN 0.780 nan 8.380 nan 0.000 0.550 47 E N -0.272 119.845 120.200 -0.140 0.000 2.287 47 E HA 0.429 4.779 4.350 0.000 0.000 0.274 47 E C -0.850 175.613 176.600 -0.229 0.000 0.896 47 E CA -0.632 55.649 56.400 -0.198 0.000 0.788 47 E CB 2.188 31.823 29.700 -0.107 0.000 1.244 47 E HN 0.008 nan 8.360 nan 0.000 0.408 48 V N 2.700 122.354 119.914 -0.433 0.000 2.547 48 V HA 0.310 4.430 4.120 0.000 0.000 0.299 48 V C -0.677 175.334 176.094 -0.139 0.000 1.040 48 V CA -0.738 61.367 62.300 -0.325 0.000 0.913 48 V CB 1.900 33.479 31.823 -0.408 0.000 0.992 48 V HN 0.606 nan 8.190 nan 0.000 0.449 49 D N 4.410 124.802 120.400 -0.014 0.000 2.256 49 D HA 0.579 5.219 4.640 0.000 0.000 0.240 49 D C -0.547 175.825 176.300 0.119 0.000 1.062 49 D CA -0.060 53.995 54.000 0.091 0.000 0.832 49 D CB 1.644 42.474 40.800 0.050 0.000 1.135 49 D HN 0.267 nan 8.370 nan 0.000 0.484 50 L N 1.313 122.662 121.223 0.211 0.000 2.334 50 L HA 0.586 4.926 4.340 0.000 0.000 0.276 50 L C -0.376 176.567 176.870 0.121 0.000 1.014 50 L CA -1.244 53.715 54.840 0.199 0.000 0.815 50 L CB 1.915 44.167 42.059 0.321 0.000 1.268 50 L HN -0.018 nan 8.230 nan 0.000 0.428 51 V N 3.003 122.952 119.914 0.058 0.000 2.398 51 V HA 0.508 4.628 4.120 0.000 0.000 0.286 51 V C -0.840 175.237 176.094 -0.027 0.000 1.026 51 V CA -0.495 61.758 62.300 -0.078 0.000 0.868 51 V CB 1.144 32.915 31.823 -0.086 0.000 0.982 51 V HN 0.675 nan 8.190 nan 0.000 0.443 52 Y N 3.330 123.622 120.300 -0.013 0.000 2.638 52 Y HA 0.789 5.339 4.550 0.000 0.000 0.335 52 Y C -1.788 174.148 175.900 0.061 0.000 1.155 52 Y CA -1.938 56.124 58.100 -0.062 0.000 1.046 52 Y CB 1.119 39.604 38.460 0.042 0.000 1.303 52 Y HN 0.412 nan 8.280 nan 0.000 0.460 53 Y N 0.752 121.199 120.300 0.245 0.000 2.342 53 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 53 Y C -0.045 175.961 175.900 0.177 0.000 1.067 53 Y CA -1.926 56.241 58.100 0.112 0.000 1.128 53 Y CB 1.661 40.132 38.460 0.017 0.000 1.200 53 Y HN 0.733 nan 8.280 nan 0.000 0.464 54 E N 3.052 123.375 120.200 0.206 0.000 2.101 54 E HA 0.166 4.516 4.350 0.000 0.000 0.260 54 E C -1.018 175.451 176.600 -0.219 0.000 0.897 54 E CA -0.620 55.694 56.400 -0.145 0.000 0.744 54 E CB 0.790 30.460 29.700 -0.049 0.000 1.140 54 E HN 0.732 nan 8.360 nan 0.000 0.419 55 Q N 3.667 123.316 119.800 -0.252 0.000 2.296 55 Q HA 0.096 4.436 4.340 0.000 0.000 0.262 55 Q C -0.929 174.994 176.000 -0.128 0.000 0.981 55 Q CA 0.169 55.877 55.803 -0.159 0.000 0.905 55 Q CB 0.806 29.478 28.738 -0.110 0.000 1.186 55 Q HN 0.538 nan 8.270 nan 0.000 0.399 56 Q N 3.814 123.620 119.800 0.010 0.000 2.321 56 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 56 Q C -1.164 174.995 176.000 0.265 0.000 1.032 56 Q CA -0.554 55.366 55.803 0.196 0.000 0.784 56 Q CB 2.371 31.344 28.738 0.392 0.000 1.264 56 Q HN 0.473 nan 8.270 nan 0.000 0.448 57 R N 2.120 122.780 120.500 0.266 0.000 2.628 57 R HA 0.613 4.953 4.340 0.000 0.000 0.288 57 R C -1.463 175.043 176.300 0.343 0.000 0.980 57 R CA -0.608 55.567 56.100 0.124 0.000 0.891 57 R CB 1.717 32.018 30.300 0.002 0.000 1.188 57 R HN 0.714 nan 8.270 nan 0.000 0.450 58 W N 1.057 122.380 121.300 0.038 0.000 2.988 58 W HA 0.597 5.257 4.660 0.000 0.000 0.355 58 W C -1.772 174.736 176.519 -0.019 0.000 1.233 58 W CA -1.087 56.276 57.345 0.030 0.000 1.176 58 W CB 1.126 30.648 29.460 0.103 0.000 1.477 58 W HN 0.286 nan 8.180 nan 0.000 0.582 59 K N 1.859 122.329 120.400 0.118 0.000 2.507 59 K HA 0.613 4.934 4.320 0.000 0.000 0.251 59 K C -1.913 174.671 176.600 -0.026 0.000 0.943 59 K CA -0.585 55.668 56.287 -0.058 0.000 0.794 59 K CB 1.487 33.944 32.500 -0.071 0.000 1.188 59 K HN 0.720 nan 8.250 nan 0.000 0.428 60 L N 4.132 125.303 121.223 -0.087 0.000 2.341 60 L HA 0.343 4.683 4.340 0.000 0.000 0.278 60 L C 0.791 177.598 176.870 -0.106 0.000 1.005 60 L CA -1.037 53.711 54.840 -0.154 0.000 0.818 60 L CB 1.685 43.593 42.059 -0.251 0.000 1.259 60 L HN 0.706 nan 8.230 nan 0.000 0.418 61 N N 0.733 119.380 118.700 -0.089 0.000 2.104 61 N HA -0.167 4.573 4.740 0.000 0.000 0.190 61 N C 1.744 177.252 175.510 -0.004 0.000 1.024 61 N CA 1.686 54.712 53.050 -0.041 0.000 0.853 61 N CB -0.117 38.359 38.487 -0.019 0.000 1.008 61 N HN 0.713 nan 8.380 nan 0.000 0.424 62 S N -0.132 115.569 115.700 0.002 0.000 2.584 62 S HA -0.006 4.464 4.470 0.000 0.000 0.240 62 S C 1.470 176.123 174.600 0.089 0.000 0.975 62 S CA 0.527 58.761 58.200 0.056 0.000 0.949 62 S CB -0.321 62.933 63.200 0.089 0.000 0.761 62 S HN 0.274 nan 8.310 nan 0.000 0.536 63 L N -0.092 121.177 121.223 0.077 0.000 2.857 63 L HA 0.428 4.768 4.340 0.000 0.000 0.249 63 L C 0.416 177.416 176.870 0.217 0.000 1.172 63 L CA -0.178 54.758 54.840 0.159 0.000 0.980 63 L CB -0.021 42.122 42.059 0.139 0.000 1.299 63 L HN 0.280 nan 8.230 nan 0.000 0.535 64 M N 0.134 119.806 119.600 0.119 0.000 2.288 64 M HA 0.300 4.780 4.480 0.000 0.000 0.334 64 M C -0.861 175.602 176.300 0.272 0.000 1.150 64 M CA -0.029 55.302 55.300 0.051 0.000 1.118 64 M CB 1.084 33.665 32.600 -0.031 0.000 1.501 64 M HN 0.116 nan 8.290 nan 0.000 0.462 65 W N 0.339 121.677 121.300 0.063 0.000 3.146 65 W HA 0.474 5.134 4.660 0.000 0.000 0.319 65 W C -1.905 174.722 176.519 0.180 0.000 1.258 65 W CA -0.996 56.417 57.345 0.114 0.000 1.189 65 W CB 0.420 29.890 29.460 0.017 0.000 1.412 65 W HN 0.402 nan 8.180 nan 0.000 0.567 66 D N 2.828 123.457 120.400 0.382 0.000 2.339 66 D HA 0.318 4.958 4.640 0.000 0.000 0.241 66 D C -1.444 175.085 176.300 0.381 0.000 1.183 66 D CA -2.407 51.732 54.000 0.232 0.000 0.859 66 D CB 1.861 42.759 40.800 0.163 0.000 1.067 66 D HN 0.074 nan 8.370 nan 0.000 0.484 67 P HA -0.133 nan 4.420 nan 0.000 0.217 67 P C 1.047 178.479 177.300 0.219 0.000 1.148 67 P CA 0.739 64.014 63.100 0.292 0.000 0.828 67 P CB 0.313 32.002 31.700 -0.017 0.000 0.783 68 N N -0.309 118.457 118.700 0.110 0.000 2.205 68 N HA -0.172 4.568 4.740 0.000 0.000 0.186 68 N C 1.436 176.960 175.510 0.023 0.000 1.015 68 N CA 1.143 54.224 53.050 0.052 0.000 0.862 68 N CB -0.461 38.038 38.487 0.021 0.000 0.986 68 N HN 0.353 nan 8.380 nan 0.000 0.429 69 E N -1.152 119.063 120.200 0.024 0.000 2.502 69 E HA -0.039 4.311 4.350 0.000 0.000 0.194 69 E C -0.315 175.991 176.600 -0.490 0.000 1.062 69 E CA 0.279 56.539 56.400 -0.233 0.000 0.867 69 E CB 0.220 29.738 29.700 -0.304 0.000 0.888 69 E HN 0.422 nan 8.360 nan 0.000 0.510 70 Y N -0.677 119.653 120.300 0.050 0.000 2.624 70 Y HA 0.278 4.828 4.550 0.000 0.000 0.302 70 Y C 0.662 176.567 175.900 0.008 0.000 0.939 70 Y CA -0.442 57.654 58.100 -0.008 0.000 1.116 70 Y CB 1.200 39.607 38.460 -0.088 0.000 1.173 70 Y HN -0.014 nan 8.280 nan 0.000 0.631 71 G N 1.564 110.417 108.800 0.087 0.000 2.356 71 G HA2 -0.383 3.578 3.960 0.000 0.000 0.296 71 G HA3 -0.383 3.578 3.960 0.000 0.000 0.296 71 G C 0.357 175.307 174.900 0.083 0.000 1.022 71 G CA 0.659 45.797 45.100 0.063 0.000 0.961 71 G HN 0.676 nan 8.290 nan 0.000 0.510 72 N N -2.038 116.724 118.700 0.102 0.000 2.725 72 N HA -0.185 4.555 4.740 0.000 0.000 0.249 72 N C 0.485 176.069 175.510 0.123 0.000 1.103 72 N CA 1.542 54.645 53.050 0.088 0.000 0.707 72 N CB -1.081 37.430 38.487 0.040 0.000 1.043 72 N HN 0.751 nan 8.380 nan 0.000 0.553 73 I N 1.094 121.791 120.570 0.211 0.000 2.396 73 I HA 0.009 4.179 4.170 0.000 0.000 0.289 73 I C 1.925 178.297 176.117 0.425 0.000 1.056 73 I CA 0.138 61.594 61.300 0.260 0.000 1.365 73 I CB 0.985 39.102 38.000 0.195 0.000 1.407 73 I HN 0.166 nan 8.210 nan 0.000 0.509 74 T N 0.791 115.519 114.554 0.291 0.000 3.044 74 T HA 0.149 4.499 4.350 0.000 0.000 0.255 74 T C 0.019 174.967 174.700 0.414 0.000 1.073 74 T CA 0.174 62.409 62.100 0.226 0.000 1.125 74 T CB -0.155 68.761 68.868 0.079 0.000 0.908 74 T HN 0.714 nan 8.240 nan 0.000 0.480 75 D N 0.181 120.850 120.400 0.449 0.000 2.653 75 D HA 0.535 5.175 4.640 0.000 0.000 0.258 75 D C -0.964 175.552 176.300 0.361 0.000 1.252 75 D CA -1.125 53.115 54.000 0.401 0.000 0.777 75 D CB 0.735 41.622 40.800 0.145 0.000 1.339 75 D HN 0.327 nan 8.370 nan 0.000 0.422 76 F N -2.163 117.887 119.950 0.167 0.000 2.685 76 F HA 0.846 5.373 4.527 0.000 0.000 0.315 76 F C -1.184 174.654 175.800 0.064 0.000 1.126 76 F CA -1.328 56.709 58.000 0.061 0.000 0.950 76 F CB 1.340 40.318 39.000 -0.038 0.000 1.360 76 F HN 0.214 nan 8.300 nan 0.000 0.469 77 R N 0.501 121.150 120.500 0.247 0.000 2.604 77 R HA 0.781 5.121 4.340 0.000 0.000 0.287 77 R C -0.911 175.571 176.300 0.303 0.000 0.970 77 R CA -0.635 55.552 56.100 0.145 0.000 0.946 77 R CB 1.802 32.165 30.300 0.105 0.000 1.127 77 R HN 0.923 nan 8.270 nan 0.000 0.473 78 T N -0.182 114.487 114.554 0.192 0.000 2.885 78 T HA 0.252 4.602 4.350 0.000 0.000 0.322 78 T C -0.999 173.749 174.700 0.079 0.000 1.387 78 T CA -0.589 61.640 62.100 0.216 0.000 1.041 78 T CB 1.190 70.310 68.868 0.421 0.000 1.287 78 T HN 0.513 nan 8.240 nan 0.000 0.491 79 S N 2.045 117.767 115.700 0.037 0.000 2.563 79 S HA 0.290 4.760 4.470 0.000 0.000 0.294 79 S C 1.714 176.266 174.600 -0.080 0.000 1.279 79 S CA 0.333 58.525 58.200 -0.013 0.000 1.069 79 S CB 0.143 63.327 63.200 -0.026 0.000 0.828 79 S HN 0.962 nan 8.310 nan 0.000 0.497 80 A N 4.750 127.503 122.820 -0.112 0.000 2.125 80 A HA 0.104 4.424 4.320 0.000 0.000 0.219 80 A C 2.250 179.712 177.584 -0.204 0.000 1.156 80 A CA 1.618 53.497 52.037 -0.263 0.000 0.671 80 A CB -1.035 17.679 19.000 -0.477 0.000 0.794 80 A HN 1.278 nan 8.150 nan 0.000 0.459 81 A N -0.508 122.230 122.820 -0.135 0.000 2.168 81 A HA -0.030 4.290 4.320 0.000 0.000 0.215 81 A C 1.462 178.961 177.584 -0.142 0.000 1.152 81 A CA 1.406 53.374 52.037 -0.114 0.000 0.716 81 A CB -0.279 18.676 19.000 -0.076 0.000 0.794 81 A HN 0.395 nan 8.150 nan 0.000 0.465 82 D N -0.292 119.980 120.400 -0.213 0.000 2.323 82 D HA 0.125 4.765 4.640 0.000 0.000 0.209 82 D C 0.750 176.799 176.300 -0.418 0.000 0.973 82 D CA 0.750 54.512 54.000 -0.398 0.000 0.874 82 D CB 0.071 40.513 40.800 -0.597 0.000 0.930 82 D HN 0.714 nan 8.370 nan 0.000 0.521 83 I N -4.655 115.802 120.570 -0.187 0.000 2.934 83 I HA 0.441 4.611 4.170 0.000 0.000 0.306 83 I C -0.564 175.641 176.117 0.147 0.000 1.110 83 I CA -1.546 59.773 61.300 0.031 0.000 1.019 83 I CB 1.669 39.755 38.000 0.143 0.000 1.227 83 I HN -0.235 nan 8.210 nan 0.000 0.434 84 W N 4.319 125.698 121.300 0.131 0.000 2.231 84 W HA 0.390 5.050 4.660 0.000 0.000 0.341 84 W C -0.114 176.442 176.519 0.062 0.000 1.298 84 W CA 1.109 58.532 57.345 0.131 0.000 1.266 84 W CB 0.697 30.342 29.460 0.307 0.000 1.172 84 W HN 0.795 nan 8.180 nan 0.000 0.568 85 T N 4.698 118.709 114.554 -0.904 0.000 2.906 85 T HA 0.582 4.932 4.350 0.000 0.000 0.295 85 T C -2.649 170.912 174.700 -1.898 0.000 1.061 85 T CA -2.172 59.258 62.100 -1.116 0.000 1.000 85 T CB 1.836 70.364 68.868 -0.567 0.000 1.103 85 T HN 0.299 nan 8.240 nan 0.000 0.486 86 P HA 0.247 nan 4.420 nan 0.000 0.274 86 P C -0.433 176.628 177.300 -0.398 0.000 1.231 86 P CA -0.239 62.273 63.100 -0.980 0.000 0.790 86 P CB 0.521 31.946 31.700 -0.459 0.000 0.951 87 D N 2.010 122.362 120.400 -0.080 0.000 2.994 87 D HA 0.073 4.713 4.640 0.000 0.000 0.240 87 D C 0.126 176.539 176.300 0.189 0.000 1.195 87 D CA -0.263 53.784 54.000 0.078 0.000 0.957 87 D CB -0.578 40.341 40.800 0.198 0.000 1.105 87 D HN 0.054 nan 8.370 nan 0.000 0.477 88 I N 1.177 121.837 120.570 0.149 0.000 2.496 88 I HA 0.177 4.347 4.170 0.000 0.000 0.285 88 I C 0.602 176.880 176.117 0.268 0.000 1.080 88 I CA 0.100 61.537 61.300 0.230 0.000 1.404 88 I CB 0.575 38.691 38.000 0.193 0.000 1.403 88 I HN 0.054 nan 8.210 nan 0.000 0.539 89 T N 4.501 119.243 114.554 0.312 0.000 2.916 89 T HA 0.606 4.956 4.350 0.000 0.000 0.305 89 T C -0.172 174.571 174.700 0.072 0.000 1.119 89 T CA -0.645 61.596 62.100 0.234 0.000 1.008 89 T CB 2.018 71.053 68.868 0.279 0.000 1.129 89 T HN 0.679 nan 8.240 nan 0.000 0.480 90 A N 1.337 124.052 122.820 -0.174 0.000 2.450 90 A HA 0.454 4.774 4.320 0.000 0.000 0.255 90 A C 0.283 177.833 177.584 -0.056 0.000 1.096 90 A CA -0.135 51.526 52.037 -0.627 0.000 0.778 90 A CB -0.112 18.507 19.000 -0.635 0.000 1.031 90 A HN 0.886 nan 8.150 nan 0.000 0.494 91 Y N 1.395 121.593 120.300 -0.170 0.000 2.561 91 Y HA 0.020 4.570 4.550 0.000 0.000 0.291 91 Y C 1.615 177.544 175.900 0.047 0.000 1.141 91 Y CA 0.833 58.969 58.100 0.060 0.000 1.303 91 Y CB -0.113 38.382 38.460 0.058 0.000 1.015 91 Y HN 0.722 nan 8.280 nan 0.000 0.547 92 S N -1.575 114.199 115.700 0.125 0.000 2.825 92 S HA 0.230 4.700 4.470 0.000 0.000 0.242 92 S C 0.030 174.702 174.600 0.121 0.000 0.980 92 S CA -0.591 57.681 58.200 0.120 0.000 1.107 92 S CB -0.489 62.792 63.200 0.135 0.000 1.172 92 S HN 0.128 nan 8.310 nan 0.000 0.483 93 S N 1.212 116.957 115.700 0.076 0.000 2.603 93 S HA 0.477 4.947 4.470 0.000 0.000 0.268 93 S C 0.977 175.616 174.600 0.065 0.000 1.317 93 S CA 0.248 58.502 58.200 0.091 0.000 1.012 93 S CB 1.022 64.246 63.200 0.041 0.000 0.926 93 S HN 0.639 nan 8.310 nan 0.000 0.539 94 T N -1.580 113.012 114.554 0.062 0.000 3.003 94 T HA 0.389 4.739 4.350 0.000 0.000 0.261 94 T C 0.406 175.116 174.700 0.017 0.000 1.003 94 T CA -0.519 61.598 62.100 0.028 0.000 0.917 94 T CB -0.007 68.869 68.868 0.014 0.000 1.084 94 T HN 0.514 nan 8.240 nan 0.000 0.522 95 R N 1.303 121.818 120.500 0.024 0.000 2.808 95 R HA 0.564 4.904 4.340 0.000 0.000 0.272 95 R C -3.252 173.053 176.300 0.008 0.000 0.995 95 R CA -2.156 53.951 56.100 0.012 0.000 0.917 95 R CB 0.670 30.980 30.300 0.017 0.000 1.217 95 R HN 0.063 nan 8.270 nan 0.000 0.471 96 P HA 0.089 nan 4.420 nan 0.000 0.268 96 P C -0.162 177.142 177.300 0.007 0.000 1.204 96 P CA -0.371 62.722 63.100 -0.013 0.000 0.768 96 P CB 0.463 32.151 31.700 -0.020 0.000 0.842 97 V N 4.158 124.082 119.914 0.017 0.000 2.694 97 V HA -0.094 4.026 4.120 0.000 0.000 0.306 97 V C 0.788 176.890 176.094 0.013 0.000 1.054 97 V CA 0.623 62.944 62.300 0.035 0.000 1.161 97 V CB -0.266 31.597 31.823 0.067 0.000 0.916 97 V HN 0.518 nan 8.190 nan 0.000 0.490 98 Q N 3.363 123.162 119.800 -0.000 0.000 2.278 98 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 98 Q C -0.815 175.169 176.000 -0.028 0.000 0.928 98 Q CA -0.616 55.179 55.803 -0.013 0.000 0.932 98 Q CB 1.956 30.684 28.738 -0.016 0.000 1.221 98 Q HN 0.611 nan 8.270 nan 0.000 0.434 99 V N 5.028 124.933 119.914 -0.016 0.000 2.432 99 V HA 0.053 4.173 4.120 0.000 0.000 0.271 99 V C 0.937 177.014 176.094 -0.028 0.000 1.046 99 V CA 0.109 62.397 62.300 -0.021 0.000 0.945 99 V CB 0.600 32.426 31.823 0.006 0.000 0.992 99 V HN 0.792 nan 8.190 nan 0.000 0.471 100 L N 3.660 124.857 121.223 -0.043 0.000 2.585 100 L HA 0.198 4.538 4.340 0.000 0.000 0.226 100 L C 0.922 177.770 176.870 -0.036 0.000 1.113 100 L CA 0.268 55.086 54.840 -0.036 0.000 0.876 100 L CB 0.101 42.139 42.059 -0.036 0.000 1.072 100 L HN 0.786 nan 8.230 nan 0.000 0.468 101 S N -1.616 114.058 115.700 -0.045 0.000 2.599 101 S HA 0.672 5.142 4.470 0.000 0.000 0.294 101 S C -2.732 171.857 174.600 -0.019 0.000 1.094 101 S CA -1.534 56.633 58.200 -0.054 0.000 0.931 101 S CB 1.556 64.687 63.200 -0.114 0.000 1.093 101 S HN -0.227 nan 8.310 nan 0.000 0.488 102 P HA 0.116 nan 4.420 nan 0.000 0.265 102 P C -0.703 176.646 177.300 0.082 0.000 1.187 102 P CA 0.038 63.155 63.100 0.027 0.000 0.766 102 P CB 0.208 31.920 31.700 0.019 0.000 0.820 103 Q N 2.632 122.508 119.800 0.126 0.000 2.835 103 Q HA 0.320 4.660 4.340 0.000 0.000 0.235 103 Q C -0.146 175.983 176.000 0.215 0.000 1.313 103 Q CA 0.253 56.211 55.803 0.259 0.000 1.053 103 Q CB -0.236 28.612 28.738 0.183 0.000 1.443 103 Q HN 0.475 nan 8.270 nan 0.000 0.576 104 I N 0.314 121.042 120.570 0.264 0.000 2.608 104 I HA 0.647 4.817 4.170 0.000 0.000 0.295 104 I C -0.367 175.888 176.117 0.230 0.000 1.049 104 I CA -1.087 60.309 61.300 0.161 0.000 1.063 104 I CB 2.134 40.190 38.000 0.093 0.000 1.248 104 I HN 0.222 nan 8.210 nan 0.000 0.424 105 A N 5.159 128.043 122.820 0.107 0.000 2.354 105 A HA 0.853 5.173 4.320 0.000 0.000 0.321 105 A C -0.910 176.656 177.584 -0.030 0.000 1.125 105 A CA -0.579 51.505 52.037 0.079 0.000 0.799 105 A CB 1.625 20.594 19.000 -0.052 0.000 1.293 105 A HN 0.411 nan 8.150 nan 0.000 0.452 106 V N 1.673 121.537 119.914 -0.084 0.000 2.370 106 V HA 0.450 4.570 4.120 0.000 0.000 0.283 106 V C -0.346 175.586 176.094 -0.269 0.000 1.023 106 V CA -0.396 61.809 62.300 -0.158 0.000 0.857 106 V CB 1.185 32.947 31.823 -0.101 0.000 0.985 106 V HN 0.613 nan 8.190 nan 0.000 0.443 107 V N 4.023 123.675 119.914 -0.436 0.000 2.513 107 V HA 0.571 4.691 4.120 0.000 0.000 0.299 107 V C 0.243 176.209 176.094 -0.214 0.000 1.035 107 V CA -0.303 61.748 62.300 -0.415 0.000 0.889 107 V CB 2.141 33.600 31.823 -0.606 0.000 0.988 107 V HN 0.929 nan 8.190 nan 0.000 0.440 108 T N 1.915 116.368 114.554 -0.168 0.000 2.918 108 T HA 0.316 4.666 4.350 0.000 0.000 0.286 108 T C 1.063 175.378 174.700 -0.642 0.000 1.026 108 T CA -0.106 61.869 62.100 -0.209 0.000 1.031 108 T CB 1.272 69.999 68.868 -0.235 0.000 1.046 108 T HN 1.001 nan 8.240 nan 0.000 0.479 109 H N 1.059 119.461 119.070 -1.113 0.000 2.460 109 H HA -0.128 4.428 4.556 0.000 0.000 0.297 109 H C 1.495 176.262 175.328 -0.935 0.000 1.103 109 H CA 2.052 56.942 56.048 -1.929 0.000 1.292 109 H CB -0.109 28.772 29.762 -1.467 0.000 1.376 109 H HN 0.567 nan 8.280 nan 0.000 0.531 110 D N -0.231 119.449 120.400 -1.199 0.000 2.363 110 D HA 0.032 4.672 4.640 0.000 0.000 0.226 110 D C 1.708 177.762 176.300 -0.411 0.000 1.020 110 D CA 0.773 54.342 54.000 -0.718 0.000 0.892 110 D CB -0.385 40.026 40.800 -0.649 0.000 0.900 110 D HN 0.724 nan 8.370 nan 0.000 0.531 111 G N -0.678 107.892 108.800 -0.383 0.000 2.179 111 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 111 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 111 G C 0.230 174.989 174.900 -0.236 0.000 0.990 111 G CA 0.090 45.059 45.100 -0.218 0.000 0.646 111 G HN 0.393 nan 8.290 nan 0.000 0.517 112 S N -0.292 115.233 115.700 -0.293 0.000 2.564 112 S HA 0.543 5.013 4.470 0.000 0.000 0.278 112 S C 0.372 174.738 174.600 -0.391 0.000 1.333 112 S CA 0.017 58.028 58.200 -0.315 0.000 1.048 112 S CB 1.909 64.944 63.200 -0.275 0.000 0.900 112 S HN 0.749 nan 8.310 nan 0.000 0.505 113 V N 4.627 124.173 119.914 -0.613 0.000 2.540 113 V HA 0.491 4.611 4.120 0.000 0.000 0.302 113 V C -0.315 175.344 176.094 -0.725 0.000 1.035 113 V CA -0.578 61.262 62.300 -0.768 0.000 0.873 113 V CB 1.788 32.829 31.823 -1.303 0.000 0.992 113 V HN 0.867 nan 8.190 nan 0.000 0.428 114 M N 5.498 124.845 119.600 -0.421 0.000 2.253 114 M HA 0.633 5.113 4.480 0.000 0.000 0.314 114 M C -2.217 174.070 176.300 -0.022 0.000 1.019 114 M CA -0.570 54.592 55.300 -0.230 0.000 0.932 114 M CB 1.581 34.091 32.600 -0.149 0.000 1.606 114 M HN 0.661 nan 8.290 nan 0.000 0.430 115 F N 6.896 126.773 119.950 -0.121 0.000 2.536 115 F HA 0.584 5.111 4.527 0.000 0.000 0.322 115 F C -1.561 174.248 175.800 0.015 0.000 1.144 115 F CA -1.067 56.932 58.000 -0.002 0.000 0.924 115 F CB 1.196 40.296 39.000 0.166 0.000 1.181 115 F HN 0.492 nan 8.300 nan 0.000 0.438 116 I N 8.154 128.485 120.570 -0.398 0.000 2.833 116 I HA 0.247 4.417 4.170 0.000 0.000 0.286 116 I C -2.466 173.357 176.117 -0.489 0.000 1.287 116 I CA -1.606 59.469 61.300 -0.375 0.000 1.046 116 I CB 0.749 38.618 38.000 -0.218 0.000 1.612 116 I HN 0.303 nan 8.210 nan 0.000 0.585 117 P HA 0.212 nan 4.420 nan 0.000 0.276 117 P C -0.175 177.015 177.300 -0.184 0.000 1.230 117 P CA -0.045 62.787 63.100 -0.447 0.000 0.776 117 P CB 1.363 32.786 31.700 -0.461 0.000 0.888 118 A N 4.112 126.856 122.820 -0.125 0.000 2.363 118 A HA 0.407 4.727 4.320 0.000 0.000 0.270 118 A C 0.013 177.534 177.584 -0.106 0.000 1.121 118 A CA -0.181 51.862 52.037 0.010 0.000 0.800 118 A CB 0.220 19.260 19.000 0.067 0.000 1.052 118 A HN 0.601 nan 8.150 nan 0.000 0.493 119 Q N 0.612 120.246 119.800 -0.277 0.000 2.379 119 Q HA 0.438 4.778 4.340 0.000 0.000 0.278 119 Q C -0.890 174.850 176.000 -0.433 0.000 1.068 119 Q CA -0.743 54.852 55.803 -0.347 0.000 0.816 119 Q CB 2.886 31.405 28.738 -0.365 0.000 1.387 119 Q HN 0.782 nan 8.270 nan 0.000 0.413 120 R N 1.917 122.291 120.500 -0.208 0.000 2.338 120 R HA 0.576 4.916 4.340 0.000 0.000 0.317 120 R C -1.609 174.676 176.300 -0.025 0.000 0.968 120 R CA -0.586 55.438 56.100 -0.125 0.000 0.849 120 R CB 0.833 31.099 30.300 -0.057 0.000 1.128 120 R HN 0.554 nan 8.270 nan 0.000 0.448 121 L N 2.534 123.805 121.223 0.080 0.000 2.385 121 L HA 0.457 4.797 4.340 0.000 0.000 0.273 121 L C -1.314 175.705 176.870 0.248 0.000 0.990 121 L CA -0.021 54.938 54.840 0.199 0.000 0.821 121 L CB 2.455 44.734 42.059 0.367 0.000 1.279 121 L HN 0.498 nan 8.230 nan 0.000 0.412 122 S N 5.206 121.023 115.700 0.195 0.000 2.437 122 S HA 0.784 5.254 4.470 0.000 0.000 0.305 122 S C -0.792 173.951 174.600 0.238 0.000 1.109 122 S CA -0.359 57.944 58.200 0.171 0.000 1.099 122 S CB 0.505 63.744 63.200 0.065 0.000 1.004 122 S HN 0.535 nan 8.310 nan 0.000 0.475 123 F N -0.045 119.913 119.950 0.014 0.000 2.664 123 F HA 0.698 5.225 4.527 0.000 0.000 0.317 123 F C -0.838 174.966 175.800 0.006 0.000 1.108 123 F CA -1.664 56.337 58.000 0.002 0.000 0.957 123 F CB 1.004 39.997 39.000 -0.012 0.000 1.365 123 F HN 0.259 nan 8.300 nan 0.000 0.475 124 M N 2.784 122.364 119.600 -0.033 0.000 2.200 124 M HA 0.437 4.917 4.480 0.000 0.000 0.355 124 M C -0.808 175.371 176.300 -0.201 0.000 1.283 124 M CA -0.266 54.963 55.300 -0.118 0.000 1.124 124 M CB 0.921 33.530 32.600 0.015 0.000 1.625 124 M HN 0.768 nan 8.290 nan 0.000 0.463 125 c N 3.414 121.865 118.600 -0.247 0.000 3.097 125 c HA 0.219 4.789 4.570 0.000 0.000 0.422 125 c C -1.514 172.499 174.090 -0.129 0.000 0.999 125 c CA -0.948 55.257 56.329 -0.207 0.000 1.235 125 c CB 1.111 43.337 42.510 -0.473 0.000 1.615 125 c HN 0.937 nan 8.230 nan 0.000 0.553 126 D N 6.985 127.345 120.400 -0.066 0.000 2.380 126 D HA 0.404 5.044 4.640 0.000 0.000 0.230 126 D C -1.039 175.223 176.300 -0.063 0.000 1.154 126 D CA -1.810 52.156 54.000 -0.056 0.000 0.859 126 D CB 1.502 42.278 40.800 -0.039 0.000 1.045 126 D HN 0.538 nan 8.370 nan 0.000 0.495 127 P HA 0.023 nan 4.420 nan 0.000 0.249 127 P C 0.047 177.298 177.300 -0.081 0.000 1.229 127 P CA -0.149 62.903 63.100 -0.079 0.000 0.788 127 P CB 0.009 31.692 31.700 -0.029 0.000 1.072 128 T N 1.094 115.615 114.554 -0.056 0.000 2.800 128 T HA 0.245 4.595 4.350 0.000 0.000 0.283 128 T C 1.486 176.148 174.700 -0.063 0.000 0.999 128 T CA 1.842 63.915 62.100 -0.044 0.000 1.176 128 T CB -0.444 68.404 68.868 -0.034 0.000 0.973 128 T HN 0.418 nan 8.240 nan 0.000 0.519 129 G N 2.467 111.236 108.800 -0.052 0.000 2.218 129 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 129 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 129 G C 1.090 175.945 174.900 -0.076 0.000 0.994 129 G CA 0.133 45.196 45.100 -0.062 0.000 0.637 129 G HN 0.727 nan 8.290 nan 0.000 0.505 130 V N 2.175 122.036 119.914 -0.088 0.000 2.867 130 V HA -0.036 4.084 4.120 0.000 0.000 0.260 130 V C 2.207 178.313 176.094 0.019 0.000 1.099 130 V CA 2.903 65.148 62.300 -0.091 0.000 1.122 130 V CB -0.273 31.509 31.823 -0.069 0.000 0.708 130 V HN 0.674 nan 8.190 nan 0.000 0.490 131 D N -0.337 120.077 120.400 0.024 0.000 2.349 131 D HA 0.010 4.650 4.640 0.000 0.000 0.215 131 D C 1.271 177.577 176.300 0.009 0.000 1.016 131 D CA 0.775 54.793 54.000 0.031 0.000 0.870 131 D CB 0.095 40.913 40.800 0.030 0.000 0.917 131 D HN 0.590 nan 8.370 nan 0.000 0.524 132 S N -0.238 115.457 115.700 -0.009 0.000 2.693 132 S HA 0.094 4.564 4.470 0.000 0.000 0.276 132 S C 1.091 175.681 174.600 -0.016 0.000 1.192 132 S CA -0.620 57.572 58.200 -0.013 0.000 0.994 132 S CB 2.706 65.894 63.200 -0.021 0.000 1.012 132 S HN 0.044 nan 8.310 nan 0.000 0.550 133 E N 0.460 120.652 120.200 -0.013 0.000 2.072 133 E HA -0.162 4.188 4.350 0.000 0.000 0.191 133 E C 1.333 177.921 176.600 -0.021 0.000 0.985 133 E CA 1.263 57.656 56.400 -0.011 0.000 0.801 133 E CB -0.240 29.455 29.700 -0.008 0.000 0.750 133 E HN 0.808 nan 8.360 nan 0.000 0.452 134 E N 0.127 120.311 120.200 -0.028 0.000 2.393 134 E HA -0.060 4.290 4.350 0.000 0.000 0.201 134 E C 0.953 177.517 176.600 -0.060 0.000 1.025 134 E CA 0.741 57.119 56.400 -0.037 0.000 0.856 134 E CB -0.497 29.181 29.700 -0.037 0.000 0.771 134 E HN 0.472 nan 8.360 nan 0.000 0.526 135 G N -0.539 108.216 108.800 -0.074 0.000 2.598 135 G HA2 -0.303 3.658 3.960 0.000 0.000 0.269 135 G HA3 -0.303 3.658 3.960 0.000 0.000 0.269 135 G C -0.151 174.632 174.900 -0.195 0.000 1.289 135 G CA -0.057 44.958 45.100 -0.141 0.000 0.926 135 G HN 0.487 nan 8.290 nan 0.000 0.567 136 V N -0.921 118.791 119.914 -0.337 0.000 3.182 136 V HA 0.914 5.034 4.120 0.000 0.000 0.308 136 V C 0.040 175.957 176.094 -0.294 0.000 1.240 136 V CA 0.580 62.709 62.300 -0.284 0.000 1.063 136 V CB 2.258 33.901 31.823 -0.301 0.000 1.076 136 V HN 1.864 nan 8.190 nan 0.000 0.446 137 T N 0.690 115.158 114.554 -0.142 0.000 2.893 137 T HA 0.723 5.073 4.350 0.000 0.000 0.291 137 T C -0.905 173.823 174.700 0.047 0.000 1.028 137 T CA -0.518 61.568 62.100 -0.023 0.000 0.995 137 T CB 1.346 70.219 68.868 0.008 0.000 1.051 137 T HN 0.788 nan 8.240 nan 0.000 0.470 138 c N 1.694 120.402 118.600 0.179 0.000 2.626 138 c HA 0.941 5.511 4.570 0.000 0.000 0.310 138 c C 0.651 174.873 174.090 0.221 0.000 1.191 138 c CA -0.598 55.875 56.329 0.240 0.000 1.517 138 c CB 0.995 43.738 42.510 0.388 0.000 2.102 138 c HN 1.222 nan 8.230 nan 0.000 0.479 139 A N 1.372 124.305 122.820 0.188 0.000 2.282 139 A HA 0.943 5.264 4.320 0.000 0.000 0.324 139 A C -0.798 176.830 177.584 0.075 0.000 1.119 139 A CA -0.526 51.567 52.037 0.093 0.000 0.880 139 A CB 1.270 20.311 19.000 0.068 0.000 1.294 139 A HN 1.784 nan 8.150 nan 0.000 0.493 140 V N 0.580 120.458 119.914 -0.060 0.000 2.854 140 V HA 0.285 4.405 4.120 0.000 0.000 0.274 140 V C -1.271 174.727 176.094 -0.160 0.000 1.423 140 V CA -0.696 61.504 62.300 -0.168 0.000 0.925 140 V CB 1.214 32.725 31.823 -0.521 0.000 1.116 140 V HN 0.935 nan 8.190 nan 0.000 0.459 141 K N 5.657 125.970 120.400 -0.146 0.000 2.249 141 K HA 0.574 4.894 4.320 0.000 0.000 0.280 141 K C -1.103 175.211 176.600 -0.477 0.000 1.033 141 K CA -0.004 56.193 56.287 -0.151 0.000 0.946 141 K CB 1.089 33.573 32.500 -0.027 0.000 1.005 141 K HN 0.579 nan 8.250 nan 0.000 0.469 142 F N 0.252 119.972 119.950 -0.382 0.000 2.495 142 F HA 0.539 5.066 4.527 0.000 0.000 0.327 142 F C 0.794 176.320 175.800 -0.457 0.000 1.103 142 F CA -0.537 57.233 58.000 -0.383 0.000 0.949 142 F CB 2.355 41.334 39.000 -0.035 0.000 1.142 142 F HN 0.567 nan 8.300 nan 0.000 0.457 143 G N 0.440 109.072 108.800 -0.280 0.000 2.677 143 G HA2 0.414 4.374 3.960 0.000 0.000 0.291 143 G HA3 0.414 4.374 3.960 0.000 0.000 0.291 143 G C -1.589 173.538 174.900 0.378 0.000 1.435 143 G CA -0.875 44.264 45.100 0.065 0.000 0.826 143 G HN 0.606 nan 8.290 nan 0.000 0.491 144 S N -0.346 115.599 115.700 0.407 0.000 2.572 144 S HA 0.098 4.568 4.470 0.000 0.000 0.279 144 S C 0.976 175.896 174.600 0.534 0.000 1.341 144 S CA -0.280 58.189 58.200 0.448 0.000 1.043 144 S CB 0.388 63.859 63.200 0.453 0.000 0.887 144 S HN 0.603 nan 8.310 nan 0.000 0.516 145 W N 4.049 125.512 121.300 0.272 0.000 2.453 145 W HA 0.005 4.665 4.660 0.000 0.000 0.289 145 W C 1.240 177.815 176.519 0.093 0.000 1.215 145 W CA 1.432 58.878 57.345 0.169 0.000 1.297 145 W CB 0.085 29.607 29.460 0.103 0.000 1.113 145 W HN 0.720 nan 8.180 nan 0.000 0.551 146 V N -3.552 116.447 119.914 0.141 0.000 3.548 146 V HA 0.262 4.382 4.120 0.000 0.000 0.279 146 V C -0.448 175.585 176.094 -0.103 0.000 1.446 146 V CA -0.218 62.036 62.300 -0.077 0.000 1.023 146 V CB -0.885 30.855 31.823 -0.138 0.000 0.820 146 V HN -0.061 nan 8.190 nan 0.000 0.438 147 Y N 2.904 123.314 120.300 0.183 0.000 2.320 147 Y HA 0.688 5.239 4.550 0.000 0.000 0.334 147 Y C 1.199 177.172 175.900 0.122 0.000 1.055 147 Y CA 0.065 58.256 58.100 0.152 0.000 1.143 147 Y CB 1.505 40.063 38.460 0.163 0.000 1.193 147 Y HN 0.325 nan 8.280 nan 0.000 0.477 148 S N 0.775 116.554 115.700 0.132 0.000 2.661 148 S HA 0.317 4.787 4.470 0.000 0.000 0.265 148 S C 1.478 175.977 174.600 -0.167 0.000 1.225 148 S CA -0.288 57.707 58.200 -0.343 0.000 0.986 148 S CB 0.944 63.666 63.200 -0.796 0.000 1.008 148 S HN 0.904 nan 8.310 nan 0.000 0.565 149 G N -0.577 108.015 108.800 -0.347 0.000 2.625 149 G HA2 0.004 3.964 3.960 0.000 0.000 0.214 149 G HA3 0.004 3.964 3.960 0.000 0.000 0.214 149 G C 0.624 175.503 174.900 -0.037 0.000 1.132 149 G CA 0.105 45.103 45.100 -0.169 0.000 0.782 149 G HN 0.578 nan 8.290 nan 0.000 0.538 150 F N 0.552 120.447 119.950 -0.092 0.000 2.456 150 F HA 0.206 4.733 4.527 0.000 0.000 0.298 150 F C 2.351 178.144 175.800 -0.012 0.000 1.104 150 F CA 0.506 58.480 58.000 -0.043 0.000 1.435 150 F CB 0.154 39.127 39.000 -0.045 0.000 1.078 150 F HN 0.192 nan 8.300 nan 0.000 0.546 151 E N -0.762 119.554 120.200 0.193 0.000 2.256 151 E HA 0.261 4.611 4.350 0.000 0.000 0.198 151 E C 0.173 176.782 176.600 0.015 0.000 0.908 151 E CA 0.464 56.938 56.400 0.123 0.000 0.915 151 E CB 0.798 30.655 29.700 0.262 0.000 0.890 151 E HN 0.068 nan 8.360 nan 0.000 0.484 152 I N 1.575 122.175 120.570 0.050 0.000 2.439 152 I HA 0.213 4.383 4.170 0.000 0.000 0.285 152 I C -1.159 174.995 176.117 0.062 0.000 1.021 152 I CA -0.835 60.483 61.300 0.029 0.000 1.091 152 I CB 1.711 39.736 38.000 0.042 0.000 1.242 152 I HN -0.087 nan 8.210 nan 0.000 0.439 153 D N 7.830 128.262 120.400 0.054 0.000 2.359 153 D HA 0.372 5.012 4.640 0.000 0.000 0.230 153 D C -0.580 175.757 176.300 0.062 0.000 1.118 153 D CA -0.087 53.944 54.000 0.053 0.000 0.844 153 D CB 1.009 41.839 40.800 0.050 0.000 1.059 153 D HN 0.331 nan 8.370 nan 0.000 0.493 154 L N 3.418 124.680 121.223 0.064 0.000 2.375 154 L HA 0.444 4.784 4.340 0.000 0.000 0.271 154 L C 0.524 177.424 176.870 0.049 0.000 1.107 154 L CA -0.342 54.538 54.840 0.067 0.000 0.806 154 L CB 1.109 43.216 42.059 0.079 0.000 1.146 154 L HN 0.298 nan 8.230 nan 0.000 0.447 155 K N 0.768 121.194 120.400 0.044 0.000 2.536 155 K HA 0.545 4.865 4.320 0.000 0.000 0.269 155 K C -1.201 175.410 176.600 0.018 0.000 0.965 155 K CA -0.522 55.784 56.287 0.031 0.000 0.860 155 K CB 2.433 34.953 32.500 0.033 0.000 1.423 155 K HN 0.702 nan 8.250 nan 0.000 0.438 156 T N -1.736 112.825 114.554 0.012 0.000 2.916 156 T HA 0.343 4.693 4.350 0.000 0.000 0.292 156 T C 0.096 174.796 174.700 0.000 0.000 1.064 156 T CA -0.755 61.346 62.100 0.000 0.000 1.011 156 T CB 1.452 70.325 68.868 0.009 0.000 1.152 156 T HN 0.455 nan 8.240 nan 0.000 0.510 157 D N 0.274 120.670 120.400 -0.007 0.000 2.333 157 D HA 0.140 4.780 4.640 0.000 0.000 0.208 157 D C 0.699 176.999 176.300 -0.001 0.000 0.984 157 D CA 0.933 54.930 54.000 -0.004 0.000 0.873 157 D CB 0.659 41.453 40.800 -0.009 0.000 0.935 157 D HN 0.697 nan 8.370 nan 0.000 0.521 158 T N -0.078 114.477 114.554 0.001 0.000 2.886 158 T HA 0.120 4.470 4.350 0.000 0.000 0.330 158 T C -0.814 173.891 174.700 0.008 0.000 1.488 158 T CA -0.695 61.407 62.100 0.004 0.000 1.054 158 T CB 1.800 70.670 68.868 0.004 0.000 1.348 158 T HN -0.184 nan 8.240 nan 0.000 0.489 159 D N 1.349 121.754 120.400 0.008 0.000 2.349 159 D HA 0.050 4.690 4.640 0.000 0.000 0.215 159 D C 0.295 176.599 176.300 0.007 0.000 1.016 159 D CA 0.156 54.161 54.000 0.009 0.000 0.870 159 D CB 0.176 40.979 40.800 0.006 0.000 0.917 159 D HN 0.327 nan 8.370 nan 0.000 0.524 160 Q N 1.245 121.048 119.800 0.006 0.000 2.296 160 Q HA 0.212 4.552 4.340 0.000 0.000 0.263 160 Q C -0.142 175.865 176.000 0.011 0.000 1.026 160 Q CA -0.325 55.480 55.803 0.004 0.000 0.912 160 Q CB 1.783 30.523 28.738 0.003 0.000 1.198 160 Q HN 0.051 nan 8.270 nan 0.000 0.407 161 V N 3.097 123.015 119.914 0.007 0.000 2.585 161 V HA -0.086 4.034 4.120 0.000 0.000 0.296 161 V C 0.622 176.727 176.094 0.019 0.000 1.035 161 V CA -0.221 62.091 62.300 0.020 0.000 1.084 161 V CB 0.737 32.552 31.823 -0.013 0.000 0.953 161 V HN 0.632 nan 8.190 nan 0.000 0.483 162 D N 4.316 124.738 120.400 0.035 0.000 2.412 162 D HA 0.069 4.709 4.640 0.000 0.000 0.257 162 D C 0.481 176.804 176.300 0.038 0.000 1.217 162 D CA 0.422 54.444 54.000 0.035 0.000 0.897 162 D CB 0.679 41.507 40.800 0.046 0.000 1.132 162 D HN 0.471 nan 8.370 nan 0.000 0.493 163 L N 2.786 124.030 121.223 0.034 0.000 2.808 163 L HA 0.038 4.378 4.340 0.000 0.000 0.246 163 L C 1.999 178.919 176.870 0.084 0.000 1.153 163 L CA -0.056 54.815 54.840 0.051 0.000 0.956 163 L CB 0.099 42.156 42.059 -0.004 0.000 1.270 163 L HN 0.351 nan 8.230 nan 0.000 0.528 164 S N -2.076 113.664 115.700 0.066 0.000 2.547 164 S HA -0.046 4.424 4.470 0.000 0.000 0.235 164 S C 1.465 176.114 174.600 0.081 0.000 0.980 164 S CA 0.707 58.948 58.200 0.068 0.000 0.941 164 S CB -0.043 63.189 63.200 0.054 0.000 0.763 164 S HN 0.259 nan 8.310 nan 0.000 0.532 165 S N 0.075 115.825 115.700 0.084 0.000 2.593 165 S HA 0.323 4.793 4.470 0.000 0.000 0.236 165 S C -0.316 174.332 174.600 0.080 0.000 0.991 165 S CA -0.721 57.519 58.200 0.067 0.000 0.963 165 S CB -0.179 63.032 63.200 0.019 0.000 0.865 165 S HN 0.647 nan 8.310 nan 0.000 0.488 166 Y N 2.714 123.024 120.300 0.017 0.000 2.442 166 Y HA 0.176 4.726 4.550 0.000 0.000 0.330 166 Y C 0.076 176.034 175.900 0.097 0.000 1.129 166 Y CA -0.988 57.135 58.100 0.037 0.000 1.365 166 Y CB 0.104 38.577 38.460 0.021 0.000 1.233 166 Y HN 0.282 nan 8.280 nan 0.000 0.529 167 Y N 6.487 126.404 120.300 -0.638 0.000 2.815 167 Y HA 0.101 4.651 4.550 0.000 0.000 0.346 167 Y C 1.038 176.826 175.900 -0.187 0.000 1.267 167 Y CA -0.279 57.598 58.100 -0.372 0.000 1.604 167 Y CB 0.231 38.454 38.460 -0.394 0.000 1.218 167 Y HN 0.807 nan 8.280 nan 0.000 0.527 168 A N 3.726 126.397 122.820 -0.248 0.000 1.978 168 A HA -0.138 4.182 4.320 0.000 0.000 0.220 168 A C 1.843 179.159 177.584 -0.447 0.000 1.170 168 A CA 1.867 53.768 52.037 -0.228 0.000 0.636 168 A CB -0.417 18.520 19.000 -0.105 0.000 0.810 168 A HN 0.648 nan 8.150 nan 0.000 0.448 169 S N -0.183 114.873 115.700 -1.074 0.000 2.561 169 S HA 0.232 4.702 4.470 0.000 0.000 0.245 169 S C 0.548 174.656 174.600 -0.820 0.000 1.001 169 S CA 0.132 57.819 58.200 -0.854 0.000 1.002 169 S CB -0.153 62.683 63.200 -0.606 0.000 0.805 169 S HN 0.555 nan 8.310 nan 0.000 0.458 170 S N 1.699 116.996 115.700 -0.673 0.000 2.573 170 S HA 0.105 4.575 4.470 0.000 0.000 0.277 170 S C 1.379 175.943 174.600 -0.060 0.000 1.346 170 S CA -0.219 57.915 58.200 -0.111 0.000 1.034 170 S CB 0.450 63.673 63.200 0.038 0.000 0.879 170 S HN 0.203 nan 8.310 nan 0.000 0.528 171 K N 1.869 122.233 120.400 -0.060 0.000 2.362 171 K HA -0.014 4.306 4.320 0.000 0.000 0.200 171 K C -0.465 175.812 176.600 -0.538 0.000 1.046 171 K CA 1.014 57.099 56.287 -0.338 0.000 0.952 171 K CB -0.222 31.980 32.500 -0.497 0.000 0.753 171 K HN 0.662 nan 8.250 nan 0.000 0.466 172 Y N 1.380 121.776 120.300 0.159 0.000 2.376 172 Y HA 0.178 4.728 4.550 0.000 0.000 0.340 172 Y C 0.021 176.064 175.900 0.239 0.000 0.965 172 Y CA -1.454 56.777 58.100 0.218 0.000 1.078 172 Y CB 1.266 39.880 38.460 0.256 0.000 1.193 172 Y HN -0.016 nan 8.280 nan 0.000 0.452 173 E N 2.724 123.097 120.200 0.289 0.000 2.231 173 E HA 0.497 4.847 4.350 0.000 0.000 0.277 173 E C -0.964 175.687 176.600 0.086 0.000 0.999 173 E CA -0.804 55.692 56.400 0.160 0.000 0.827 173 E CB 1.490 31.244 29.700 0.090 0.000 1.101 173 E HN 0.349 nan 8.360 nan 0.000 0.393 174 I N 4.109 124.587 120.570 -0.153 0.000 2.352 174 I HA 0.025 4.195 4.170 0.000 0.000 0.290 174 I C 0.954 177.030 176.117 -0.068 0.000 1.036 174 I CA -0.211 60.988 61.300 -0.169 0.000 1.336 174 I CB 0.732 38.458 38.000 -0.457 0.000 1.407 174 I HN 0.818 nan 8.210 nan 0.000 0.497 175 L N 4.579 125.806 121.223 0.007 0.000 2.202 175 L HA 0.046 4.386 4.340 0.000 0.000 0.205 175 L C 0.649 177.511 176.870 -0.013 0.000 1.083 175 L CA 0.615 55.456 54.840 0.001 0.000 0.790 175 L CB -0.081 41.987 42.059 0.015 0.000 0.942 175 L HN 0.803 nan 8.230 nan 0.000 0.452 176 S N -1.243 114.452 115.700 -0.009 0.000 2.558 176 S HA 0.747 5.217 4.470 0.000 0.000 0.277 176 S C -1.081 173.507 174.600 -0.021 0.000 1.143 176 S CA -0.454 57.734 58.200 -0.018 0.000 0.865 176 S CB 2.161 65.356 63.200 -0.008 0.000 1.102 176 S HN 0.078 nan 8.310 nan 0.000 0.454 177 A N 1.757 124.556 122.820 -0.035 0.000 2.476 177 A HA 0.826 5.146 4.320 0.000 0.000 0.280 177 A C -0.180 177.379 177.584 -0.042 0.000 1.081 177 A CA -0.231 51.777 52.037 -0.049 0.000 0.753 177 A CB 0.974 19.929 19.000 -0.076 0.000 1.248 177 A HN 1.786 nan 8.150 nan 0.000 0.424 178 T N 0.010 114.538 114.554 -0.043 0.000 2.908 178 T HA 0.737 5.087 4.350 0.000 0.000 0.290 178 T C -0.670 174.004 174.700 -0.044 0.000 1.034 178 T CA -0.662 61.420 62.100 -0.031 0.000 1.010 178 T CB 1.571 70.430 68.868 -0.016 0.000 1.068 178 T HN 0.850 nan 8.240 nan 0.000 0.481 179 Q N 1.050 120.842 119.800 -0.013 0.000 2.327 179 Q HA 0.608 4.948 4.340 0.000 0.000 0.270 179 Q C -1.410 174.602 176.000 0.020 0.000 1.022 179 Q CA -0.908 54.900 55.803 0.007 0.000 0.773 179 Q CB 1.581 30.373 28.738 0.090 0.000 1.251 179 Q HN 0.674 nan 8.270 nan 0.000 0.457 180 T N 1.648 116.212 114.554 0.017 0.000 2.848 180 T HA 0.428 4.778 4.350 0.000 0.000 0.285 180 T C -0.627 174.088 174.700 0.026 0.000 0.995 180 T CA -0.819 61.291 62.100 0.017 0.000 0.970 180 T CB 1.852 70.726 68.868 0.010 0.000 0.976 180 T HN 0.593 nan 8.240 nan 0.000 0.441 181 R N 2.176 122.690 120.500 0.023 0.000 2.490 181 R HA 0.360 4.700 4.340 0.000 0.000 0.278 181 R C -0.744 175.565 176.300 0.015 0.000 1.069 181 R CA -0.253 55.862 56.100 0.025 0.000 1.080 181 R CB 0.605 30.917 30.300 0.021 0.000 1.030 181 R HN 0.652 nan 8.270 nan 0.000 0.491 182 Q N 2.537 122.346 119.800 0.015 0.000 2.305 182 Q HA 0.339 4.679 4.340 0.000 0.000 0.271 182 Q C -1.553 174.427 176.000 -0.033 0.000 1.046 182 Q CA -0.895 54.904 55.803 -0.006 0.000 0.798 182 Q CB 3.001 31.744 28.738 0.009 0.000 1.286 182 Q HN 0.377 nan 8.270 nan 0.000 0.435 183 V N 3.349 123.212 119.914 -0.086 0.000 2.384 183 V HA 0.353 4.473 4.120 0.000 0.000 0.287 183 V C -0.431 175.484 176.094 -0.299 0.000 1.020 183 V CA -0.557 61.643 62.300 -0.167 0.000 0.850 183 V CB 1.628 33.354 31.823 -0.162 0.000 0.987 183 V HN 0.655 nan 8.190 nan 0.000 0.436 184 Q N 3.051 122.616 119.800 -0.393 0.000 2.377 184 Q HA 0.550 4.890 4.340 0.000 0.000 0.271 184 Q C -1.295 174.285 176.000 -0.701 0.000 1.077 184 Q CA -0.679 54.807 55.803 -0.528 0.000 0.820 184 Q CB 2.955 31.341 28.738 -0.587 0.000 1.347 184 Q HN 0.812 nan 8.270 nan 0.000 0.444 185 H N 0.972 119.835 119.070 -0.346 0.000 2.792 185 H HA 0.330 4.886 4.556 0.000 0.000 0.298 185 H C -1.022 174.170 175.328 -0.227 0.000 1.042 185 H CA -0.369 55.539 56.048 -0.232 0.000 1.300 185 H CB 0.563 30.262 29.762 -0.106 0.000 1.431 185 H HN 0.398 nan 8.280 nan 0.000 0.496 186 Y N 0.672 121.051 120.300 0.132 0.000 2.307 186 Y HA 0.014 4.564 4.550 0.000 0.000 0.324 186 Y C 1.861 177.786 175.900 0.042 0.000 1.238 186 Y CA -0.520 57.601 58.100 0.034 0.000 1.280 186 Y CB 1.191 39.604 38.460 -0.078 0.000 1.248 186 Y HN 0.649 nan 8.280 nan 0.000 0.508 187 S N -0.307 115.508 115.700 0.191 0.000 2.356 187 S HA -0.248 4.222 4.470 0.000 0.000 0.223 187 S C 2.069 176.715 174.600 0.077 0.000 1.032 187 S CA 1.295 59.555 58.200 0.100 0.000 1.005 187 S CB -1.378 61.861 63.200 0.065 0.000 0.867 187 S HN 0.912 nan 8.310 nan 0.000 0.449 188 C N 1.941 121.281 119.300 0.067 0.000 2.413 188 C HA 0.116 4.576 4.460 0.000 0.000 0.278 188 C C 1.554 176.591 174.990 0.078 0.000 1.224 188 C CA -0.668 58.380 59.018 0.050 0.000 1.732 188 C CB -1.903 25.849 27.740 0.020 0.000 2.050 188 C HN 0.631 nan 8.230 nan 0.000 0.463 189 C N 1.812 121.188 119.300 0.126 0.000 2.329 189 C HA 0.503 4.963 4.460 0.000 0.000 0.329 189 C C -1.028 174.059 174.990 0.162 0.000 1.275 189 C CA -0.614 58.503 59.018 0.164 0.000 1.726 189 C CB 0.718 28.612 27.740 0.258 0.000 2.291 189 C HN 0.454 nan 8.230 nan 0.000 0.514 190 P HA -0.038 nan 4.420 nan 0.000 0.229 190 P C 0.420 177.781 177.300 0.102 0.000 1.160 190 P CA 0.906 64.072 63.100 0.109 0.000 0.777 190 P CB 0.024 31.797 31.700 0.122 0.000 0.814 191 E N 1.574 121.811 120.200 0.061 0.000 2.354 191 E HA 0.175 4.525 4.350 0.000 0.000 0.269 191 E C -2.486 173.871 176.600 -0.405 0.000 1.036 191 E CA -2.249 53.909 56.400 -0.404 0.000 0.876 191 E CB 0.115 29.621 29.700 -0.324 0.000 1.009 191 E HN 0.120 nan 8.360 nan 0.000 0.416 192 P HA 0.268 nan 4.420 nan 0.000 0.279 192 P C -1.219 175.732 177.300 -0.582 0.000 1.276 192 P CA -0.448 62.442 63.100 -0.351 0.000 0.801 192 P CB 0.459 31.954 31.700 -0.341 0.000 1.127 193 Y N -0.972 119.181 120.300 -0.245 0.000 2.504 193 Y HA 0.409 4.959 4.550 0.000 0.000 0.344 193 Y C 0.018 175.859 175.900 -0.097 0.000 1.023 193 Y CA -0.825 57.212 58.100 -0.104 0.000 1.020 193 Y CB 1.816 40.285 38.460 0.015 0.000 1.282 193 Y HN 0.081 nan 8.280 nan 0.000 0.454 194 I N 2.738 123.385 120.570 0.127 0.000 2.569 194 I HA 0.462 4.632 4.170 0.000 0.000 0.296 194 I C -1.064 175.156 176.117 0.171 0.000 1.028 194 I CA -0.991 60.362 61.300 0.088 0.000 1.082 194 I CB 1.619 39.650 38.000 0.052 0.000 1.264 194 I HN 0.673 nan 8.210 nan 0.000 0.429 195 D N 3.341 123.816 120.400 0.126 0.000 2.581 195 D HA 0.527 5.167 4.640 0.000 0.000 0.232 195 D C -1.003 175.339 176.300 0.070 0.000 1.143 195 D CA -0.643 53.415 54.000 0.097 0.000 0.881 195 D CB 2.085 42.946 40.800 0.101 0.000 1.500 195 D HN 0.121 nan 8.370 nan 0.000 0.458 196 V N 1.394 121.358 119.914 0.084 0.000 2.350 196 V HA 0.358 4.478 4.120 0.000 0.000 0.276 196 V C -0.278 175.878 176.094 0.103 0.000 1.028 196 V CA -0.785 61.575 62.300 0.099 0.000 0.860 196 V CB 0.852 32.757 31.823 0.136 0.000 0.990 196 V HN 0.585 nan 8.190 nan 0.000 0.453 197 N N 4.456 123.188 118.700 0.053 0.000 2.437 197 N HA 0.256 4.996 4.740 0.000 0.000 0.243 197 N C -0.755 174.738 175.510 -0.028 0.000 1.041 197 N CA -0.422 52.643 53.050 0.026 0.000 0.940 197 N CB 1.006 39.506 38.487 0.022 0.000 1.133 197 N HN 0.588 nan 8.380 nan 0.000 0.506 198 L N 5.333 126.502 121.223 -0.090 0.000 2.342 198 L HA 0.403 4.743 4.340 0.000 0.000 0.285 198 L C -1.129 175.647 176.870 -0.157 0.000 1.095 198 L CA -0.236 54.457 54.840 -0.245 0.000 0.843 198 L CB 0.450 42.160 42.059 -0.582 0.000 1.201 198 L HN 0.236 nan 8.230 nan 0.000 0.445 199 V N 6.128 125.984 119.914 -0.098 0.000 2.417 199 V HA 0.538 4.658 4.120 0.000 0.000 0.291 199 V C -0.295 175.788 176.094 -0.019 0.000 1.024 199 V CA -0.615 61.666 62.300 -0.032 0.000 0.861 199 V CB 1.718 33.537 31.823 -0.007 0.000 0.985 199 V HN 0.494 nan 8.190 nan 0.000 0.436 200 V N 4.928 124.871 119.914 0.047 0.000 2.531 200 V HA 0.487 4.607 4.120 0.000 0.000 0.301 200 V C -0.211 176.016 176.094 0.221 0.000 1.034 200 V CA -0.899 61.460 62.300 0.098 0.000 0.865 200 V CB 1.957 33.826 31.823 0.077 0.000 0.995 200 V HN 0.836 nan 8.190 nan 0.000 0.424 201 K N 5.268 125.768 120.400 0.166 0.000 2.274 201 K HA 0.753 5.073 4.320 0.000 0.000 0.262 201 K C -1.331 175.395 176.600 0.209 0.000 0.961 201 K CA -0.416 55.945 56.287 0.123 0.000 0.833 201 K CB 1.266 33.785 32.500 0.031 0.000 1.102 201 K HN 0.630 nan 8.250 nan 0.000 0.436 202 F N 1.156 121.099 119.950 -0.011 0.000 2.686 202 F HA 0.631 5.158 4.527 0.000 0.000 0.311 202 F C -1.324 174.506 175.800 0.050 0.000 1.128 202 F CA -1.231 56.774 58.000 0.009 0.000 0.946 202 F CB 1.109 40.115 39.000 0.011 0.000 1.336 202 F HN 0.511 nan 8.300 nan 0.000 0.457 203 R N 0.303 120.936 120.500 0.223 0.000 2.734 203 R HA 0.504 4.844 4.340 0.000 0.000 0.271 203 R C -1.539 174.962 176.300 0.335 0.000 1.021 203 R CA -1.002 55.192 56.100 0.157 0.000 0.893 203 R CB 1.849 32.180 30.300 0.053 0.000 1.244 203 R HN 0.827 nan 8.270 nan 0.000 0.464 204 E N 1.371 121.726 120.200 0.258 0.000 2.408 204 E HA 0.162 4.512 4.350 0.000 0.000 0.259 204 E C -0.445 176.172 176.600 0.028 0.000 1.110 204 E CA 0.099 56.572 56.400 0.122 0.000 0.929 204 E CB 0.566 30.302 29.700 0.060 0.000 0.971 204 E HN 0.475 nan 8.360 nan 0.000 0.438 205 R N 0.000 120.457 120.500 -0.072 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.070 56.100 -0.051 0.000 0.921 205 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535