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 2c9t_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 0.000 175.979 176.000 -0.034 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 2 A N 1.602 124.405 122.820 -0.028 0.000 1.898 2 A HA -0.064 4.264 4.320 0.012 0.000 0.214 2 A C 1.784 179.347 177.584 -0.035 0.000 1.183 2 A CA 1.540 53.559 52.037 -0.031 0.000 0.622 2 A CB -0.382 18.604 19.000 -0.023 0.000 0.824 2 A HN 0.272 nan 8.150 nan 0.000 0.444 3 N N -0.047 118.638 118.700 -0.024 0.000 2.188 3 N HA -0.116 4.631 4.740 0.012 0.000 0.184 3 N C 1.583 177.062 175.510 -0.052 0.000 1.018 3 N CA 1.313 54.364 53.050 0.002 0.000 0.858 3 N CB -0.501 38.004 38.487 0.030 0.000 0.989 3 N HN 0.385 nan 8.380 nan 0.000 0.426 4 L N 1.187 122.339 121.223 -0.117 0.000 2.046 4 L HA 0.012 4.359 4.340 0.012 0.000 0.208 4 L C 2.161 178.858 176.870 -0.290 0.000 1.077 4 L CA 1.354 56.042 54.840 -0.254 0.000 0.747 4 L CB -0.564 41.378 42.059 -0.195 0.000 0.896 4 L HN 0.096 nan 8.230 nan 0.000 0.432 5 M N -1.180 118.318 119.600 -0.170 0.000 2.108 5 M HA -0.261 4.226 4.480 0.012 0.000 0.261 5 M C 2.437 178.646 176.300 -0.152 0.000 1.066 5 M CA 1.826 57.040 55.300 -0.143 0.000 1.107 5 M CB -0.368 32.184 32.600 -0.079 0.000 1.356 5 M HN 0.179 nan 8.290 nan 0.000 0.406 6 R N 0.052 120.489 120.500 -0.106 0.000 2.073 6 R HA -0.165 4.182 4.340 0.012 0.000 0.234 6 R C 2.179 178.411 176.300 -0.114 0.000 1.134 6 R CA 1.400 57.471 56.100 -0.049 0.000 0.952 6 R CB -0.645 29.684 30.300 0.049 0.000 0.850 6 R HN 0.247 nan 8.270 nan 0.000 0.433 7 L N 1.664 122.712 121.223 -0.292 0.000 2.012 7 L HA -0.213 4.134 4.340 0.012 0.000 0.210 7 L C 1.704 178.094 176.870 -0.800 0.000 1.073 7 L CA 1.915 56.261 54.840 -0.823 0.000 0.748 7 L CB -0.269 41.031 42.059 -1.264 0.000 0.891 7 L HN 0.002 nan 8.230 nan 0.000 0.431 8 K N -0.906 119.048 120.400 -0.745 0.000 2.057 8 K HA -0.161 4.166 4.320 0.012 0.000 0.207 8 K C 2.338 178.716 176.600 -0.370 0.000 1.049 8 K CA 1.488 57.371 56.287 -0.674 0.000 0.931 8 K CB -0.458 31.794 32.500 -0.414 0.000 0.714 8 K HN 0.464 nan 8.250 nan 0.000 0.440 9 S N 1.482 117.054 115.700 -0.213 0.000 2.359 9 S HA -0.204 4.273 4.470 0.012 0.000 0.224 9 S C 1.533 176.073 174.600 -0.100 0.000 1.035 9 S CA 1.803 59.947 58.200 -0.094 0.000 1.018 9 S CB -0.312 62.854 63.200 -0.057 0.000 0.876 9 S HN 0.174 nan 8.310 nan 0.000 0.448 10 D N 1.124 121.437 120.400 -0.145 0.000 2.104 10 D HA -0.058 4.589 4.640 0.012 0.000 0.194 10 D C 1.950 178.158 176.300 -0.154 0.000 0.994 10 D CA 1.149 55.087 54.000 -0.104 0.000 0.830 10 D CB -0.426 40.344 40.800 -0.049 0.000 0.959 10 D HN 0.403 nan 8.370 nan 0.000 0.452 11 L N -0.891 120.114 121.223 -0.364 0.000 2.179 11 L HA -0.074 4.274 4.340 0.012 0.000 0.208 11 L C 1.720 178.491 176.870 -0.164 0.000 1.096 11 L CA 0.652 55.247 54.840 -0.408 0.000 0.779 11 L CB -0.002 41.544 42.059 -0.855 0.000 0.922 11 L HN -0.014 nan 8.230 nan 0.000 0.443 12 F N -1.312 118.636 119.950 -0.005 0.000 2.637 12 F HA 0.135 4.668 4.527 0.010 0.000 0.284 12 F C 1.503 177.317 175.800 0.022 0.000 1.105 12 F CA -0.181 57.834 58.000 0.024 0.000 1.356 12 F CB -0.391 38.620 39.000 0.018 0.000 1.096 12 F HN 0.016 nan 8.300 nan 0.000 0.616 13 N N 0.352 119.153 118.700 0.167 0.000 2.295 13 N HA 0.134 4.881 4.740 0.012 0.000 0.221 13 N C 1.283 176.836 175.510 0.073 0.000 1.129 13 N CA 0.148 53.260 53.050 0.103 0.000 0.836 13 N CB 0.146 38.672 38.487 0.065 0.000 1.040 13 N HN 0.295 nan 8.380 nan 0.000 0.494 14 R N -0.948 119.600 120.500 0.079 0.000 2.276 14 R HA 0.202 4.549 4.340 0.012 0.000 0.195 14 R C 0.440 176.780 176.300 0.066 0.000 0.908 14 R CA 0.199 56.335 56.100 0.060 0.000 1.083 14 R CB 0.440 30.767 30.300 0.046 0.000 1.182 14 R HN 0.056 nan 8.270 nan 0.000 0.608 15 S N 0.715 116.467 115.700 0.086 0.000 2.638 15 S HA 0.538 5.015 4.470 0.012 0.000 0.302 15 S C -2.515 172.144 174.600 0.098 0.000 1.096 15 S CA -1.479 56.772 58.200 0.085 0.000 0.953 15 S CB 1.404 64.658 63.200 0.089 0.000 1.107 15 S HN -0.170 nan 8.310 nan 0.000 0.503 16 P HA 0.073 nan 4.420 nan 0.000 0.270 16 P C -0.158 177.215 177.300 0.121 0.000 1.221 16 P CA -0.039 63.114 63.100 0.088 0.000 0.788 16 P CB 0.213 31.953 31.700 0.066 0.000 0.904 17 M N 1.350 121.026 119.600 0.126 0.000 2.232 17 M HA 0.057 4.544 4.480 0.012 0.000 0.321 17 M C -0.077 176.342 176.300 0.197 0.000 1.101 17 M CA -0.374 55.034 55.300 0.179 0.000 1.181 17 M CB 0.098 32.802 32.600 0.173 0.000 1.432 17 M HN 0.279 nan 8.290 nan 0.000 0.457 18 Y N 6.018 126.378 120.300 0.099 0.000 2.916 18 Y HA -0.004 4.548 4.550 0.003 0.000 0.344 18 Y C -1.626 174.268 175.900 -0.011 0.000 1.282 18 Y CA -0.946 57.161 58.100 0.012 0.000 1.604 18 Y CB 0.088 38.541 38.460 -0.013 0.000 1.207 18 Y HN 0.437 nan 8.280 nan 0.000 0.561 19 P HA 0.171 nan 4.420 nan 0.000 0.245 19 P C 0.284 177.274 177.300 -0.516 0.000 1.212 19 P CA 1.166 64.070 63.100 -0.326 0.000 0.774 19 P CB -0.052 31.521 31.700 -0.213 0.000 0.999 20 G N 1.203 109.182 108.800 -1.368 0.000 2.712 20 G HA2 -0.103 3.864 3.960 0.012 0.000 0.683 20 G HA3 -0.103 3.864 3.960 0.012 0.000 0.683 20 G C -3.165 171.092 174.900 -1.072 0.000 1.320 20 G CA -0.746 43.534 45.100 -1.367 0.000 0.847 20 G HN 0.071 nan 8.290 nan 0.000 0.553 21 P HA 0.498 nan 4.420 nan 0.000 0.274 21 P C 0.326 177.517 177.300 -0.182 0.000 1.246 21 P CA 0.642 63.512 63.100 -0.384 0.000 0.795 21 P CB 1.331 32.801 31.700 -0.384 0.000 1.006 22 T N -3.524 110.983 114.554 -0.077 0.000 2.804 22 T HA 0.362 4.719 4.350 0.012 0.000 0.290 22 T C 1.097 175.811 174.700 0.024 0.000 1.099 22 T CA -0.762 61.348 62.100 0.017 0.000 1.011 22 T CB 1.319 70.190 68.868 0.005 0.000 1.291 22 T HN 0.442 nan 8.240 nan 0.000 0.523 23 K N -0.007 120.423 120.400 0.050 0.000 2.288 23 K HA -0.036 4.291 4.320 0.012 0.000 0.201 23 K C 0.848 177.428 176.600 -0.033 0.000 1.048 23 K CA 1.286 57.589 56.287 0.027 0.000 0.956 23 K CB -0.216 32.317 32.500 0.055 0.000 0.746 23 K HN 0.494 nan 8.250 nan 0.000 0.461 24 D N 1.323 121.709 120.400 -0.023 0.000 2.277 24 D HA -0.097 4.551 4.640 0.012 0.000 0.208 24 D C -0.086 176.198 176.300 -0.026 0.000 0.962 24 D CA 1.073 55.054 54.000 -0.032 0.000 0.865 24 D CB 0.110 40.898 40.800 -0.021 0.000 0.939 24 D HN 0.427 nan 8.370 nan 0.000 0.510 25 D N 0.743 121.131 120.400 -0.020 0.000 2.502 25 D HA 0.146 4.793 4.640 0.012 0.000 0.301 25 D C -2.618 173.670 176.300 -0.019 0.000 1.202 25 D CA -1.958 52.035 54.000 -0.012 0.000 0.878 25 D CB 1.212 42.017 40.800 0.009 0.000 1.062 25 D HN -0.158 nan 8.370 nan 0.000 0.499 26 P HA 0.206 nan 4.420 nan 0.000 0.272 26 P C -0.908 176.382 177.300 -0.016 0.000 1.230 26 P CA -0.657 62.433 63.100 -0.016 0.000 0.788 26 P CB 1.255 32.958 31.700 0.005 0.000 0.949 27 L N 1.207 122.416 121.223 -0.022 0.000 2.388 27 L HA 0.561 4.908 4.340 0.012 0.000 0.264 27 L C -0.655 176.241 176.870 0.044 0.000 0.998 27 L CA -0.139 54.701 54.840 -0.000 0.000 0.817 27 L CB 2.163 44.185 42.059 -0.063 0.000 1.338 27 L HN 0.253 nan 8.230 nan 0.000 0.414 28 T N 3.262 117.867 114.554 0.085 0.000 2.779 28 T HA 0.639 4.996 4.350 0.012 0.000 0.280 28 T C -0.894 173.908 174.700 0.168 0.000 0.987 28 T CA -0.343 61.817 62.100 0.101 0.000 0.966 28 T CB 1.310 70.224 68.868 0.077 0.000 0.933 28 T HN 0.343 nan 8.240 nan 0.000 0.442 29 V N 3.940 123.951 119.914 0.163 0.000 2.417 29 V HA 0.436 4.563 4.120 0.012 0.000 0.291 29 V C 0.318 176.498 176.094 0.143 0.000 1.024 29 V CA -0.731 61.698 62.300 0.214 0.000 0.861 29 V CB 1.777 33.704 31.823 0.173 0.000 0.985 29 V HN 0.935 nan 8.190 nan 0.000 0.436 30 T N 6.919 121.555 114.554 0.137 0.000 2.767 30 T HA 0.633 4.990 4.350 0.012 0.000 0.284 30 T C -0.321 174.394 174.700 0.025 0.000 0.973 30 T CA -0.228 61.911 62.100 0.064 0.000 0.996 30 T CB 0.617 69.510 68.868 0.041 0.000 0.927 30 T HN 0.330 nan 8.240 nan 0.000 0.456 31 L N 2.514 123.718 121.223 -0.033 0.000 2.346 31 L HA 0.859 5.206 4.340 0.012 0.000 0.274 31 L C 0.552 177.288 176.870 -0.224 0.000 1.007 31 L CA -0.832 53.909 54.840 -0.166 0.000 0.818 31 L CB 2.026 43.970 42.059 -0.192 0.000 1.284 31 L HN 0.781 nan 8.230 nan 0.000 0.424 32 G N 1.240 109.803 108.800 -0.395 0.000 2.696 32 G HA2 0.696 4.663 3.960 0.012 0.000 0.295 32 G HA3 0.696 4.663 3.960 0.012 0.000 0.295 32 G C -1.827 172.687 174.900 -0.643 0.000 1.398 32 G CA -0.360 44.535 45.100 -0.341 0.000 0.920 32 G HN 0.239 nan 8.290 nan 0.000 0.492 33 F N 0.417 120.280 119.950 -0.145 0.000 2.482 33 F HA 0.489 5.024 4.527 0.013 0.000 0.331 33 F C 0.494 176.251 175.800 -0.071 0.000 1.115 33 F CA -0.659 57.247 58.000 -0.156 0.000 0.955 33 F CB 2.869 41.682 39.000 -0.312 0.000 1.136 33 F HN 0.218 nan 8.300 nan 0.000 0.452 34 T N 4.879 119.503 114.554 0.116 0.000 2.910 34 T HA 0.292 4.649 4.350 0.012 0.000 0.323 34 T C -0.503 174.222 174.700 0.042 0.000 1.091 34 T CA -0.383 61.740 62.100 0.039 0.000 0.960 34 T CB 0.284 69.122 68.868 -0.050 0.000 1.024 34 T HN 0.312 nan 8.240 nan 0.000 0.509 35 L N 4.016 125.298 121.223 0.097 0.000 2.369 35 L HA 0.254 4.602 4.340 0.012 0.000 0.279 35 L C 1.198 178.179 176.870 0.186 0.000 1.108 35 L CA 0.575 55.519 54.840 0.173 0.000 0.852 35 L CB 0.517 42.673 42.059 0.163 0.000 1.169 35 L HN 0.595 nan 8.230 nan 0.000 0.452 36 Q N 1.952 121.778 119.800 0.044 0.000 2.259 36 Q HA 0.149 4.496 4.340 0.012 0.000 0.201 36 Q C -0.397 175.408 176.000 -0.325 0.000 0.938 36 Q CA 0.567 56.288 55.803 -0.136 0.000 0.872 36 Q CB 0.692 29.298 28.738 -0.220 0.000 0.971 36 Q HN 0.697 nan 8.270 nan 0.000 0.494 37 D N -0.967 119.360 120.400 -0.122 0.000 2.836 37 D HA 0.269 4.916 4.640 0.012 0.000 0.215 37 D C -1.573 174.810 176.300 0.137 0.000 1.255 37 D CA -0.373 53.529 54.000 -0.162 0.000 0.822 37 D CB 1.496 42.217 40.800 -0.133 0.000 1.656 37 D HN -0.059 nan 8.370 nan 0.000 0.511 38 I N 4.021 124.742 120.570 0.252 0.000 2.281 38 I HA 0.137 4.314 4.170 0.012 0.000 0.293 38 I C 1.313 177.543 176.117 0.188 0.000 1.085 38 I CA -0.450 60.924 61.300 0.123 0.000 1.257 38 I CB 1.312 39.261 38.000 -0.085 0.000 1.430 38 I HN 0.284 nan 8.210 nan 0.000 0.489 39 V N 5.185 125.172 119.914 0.122 0.000 2.446 39 V HA 0.019 4.146 4.120 0.012 0.000 0.244 39 V C 0.857 177.061 176.094 0.185 0.000 1.039 39 V CA 1.224 63.606 62.300 0.137 0.000 1.045 39 V CB -0.321 31.543 31.823 0.068 0.000 0.681 39 V HN 0.659 nan 8.190 nan 0.000 0.459 40 K N -0.518 119.955 120.400 0.121 0.000 2.527 40 K HA 0.617 4.944 4.320 0.012 0.000 0.260 40 K C -2.070 174.536 176.600 0.009 0.000 0.937 40 K CA -0.410 55.945 56.287 0.113 0.000 0.826 40 K CB 2.931 35.475 32.500 0.073 0.000 1.359 40 K HN -0.051 nan 8.250 nan 0.000 0.434 41 V N 2.265 122.200 119.914 0.034 0.000 2.656 41 V HA 0.336 4.463 4.120 0.012 0.000 0.307 41 V C -1.268 174.841 176.094 0.026 0.000 1.051 41 V CA -0.644 61.644 62.300 -0.020 0.000 0.893 41 V CB 1.902 33.699 31.823 -0.044 0.000 0.999 41 V HN 0.777 nan 8.190 nan 0.000 0.426 42 D N 2.215 122.611 120.400 -0.007 0.000 2.421 42 D HA 0.240 4.887 4.640 0.012 0.000 0.254 42 D C 0.862 177.155 176.300 -0.011 0.000 1.238 42 D CA -0.083 53.917 54.000 0.001 0.000 0.919 42 D CB 1.965 42.762 40.800 -0.006 0.000 1.152 42 D HN 0.527 nan 8.370 nan 0.000 0.552 43 S N 1.167 116.869 115.700 0.003 0.000 2.562 43 S HA -0.100 4.377 4.470 0.012 0.000 0.221 43 S C 1.672 176.268 174.600 -0.007 0.000 0.975 43 S CA 0.661 58.859 58.200 -0.004 0.000 0.918 43 S CB -0.089 63.115 63.200 0.006 0.000 0.772 43 S HN 0.325 nan 8.310 nan 0.000 0.531 44 S N 1.618 117.316 115.700 -0.003 0.000 2.496 44 S HA -0.028 4.449 4.470 0.012 0.000 0.224 44 S C 1.629 176.222 174.600 -0.011 0.000 0.996 44 S CA 0.859 59.056 58.200 -0.005 0.000 0.927 44 S CB -0.725 62.475 63.200 0.000 0.000 0.774 44 S HN 0.740 nan 8.310 nan 0.000 0.524 45 T N -2.368 112.175 114.554 -0.018 0.000 3.043 45 T HA 0.281 4.639 4.350 0.012 0.000 0.272 45 T C 0.067 174.743 174.700 -0.041 0.000 0.990 45 T CA -0.263 61.822 62.100 -0.025 0.000 0.897 45 T CB -0.462 68.392 68.868 -0.022 0.000 1.111 45 T HN 0.204 nan 8.240 nan 0.000 0.529 46 N N 2.476 121.146 118.700 -0.049 0.000 2.705 46 N HA -0.138 4.609 4.740 0.012 0.000 0.255 46 N C -0.945 174.490 175.510 -0.125 0.000 1.008 46 N CA 0.919 53.922 53.050 -0.077 0.000 0.742 46 N CB -1.242 37.205 38.487 -0.065 0.000 0.906 46 N HN 0.767 nan 8.380 nan 0.000 0.541 47 E N -0.668 119.458 120.200 -0.123 0.000 2.222 47 E HA 0.635 4.992 4.350 0.012 0.000 0.267 47 E C -0.496 175.990 176.600 -0.190 0.000 0.884 47 E CA -0.876 55.423 56.400 -0.169 0.000 0.764 47 E CB 2.258 31.906 29.700 -0.086 0.000 1.169 47 E HN -0.055 nan 8.360 nan 0.000 0.413 48 V N 2.497 122.213 119.914 -0.331 0.000 2.680 48 V HA 0.277 4.405 4.120 0.012 0.000 0.309 48 V C -1.018 175.057 176.094 -0.031 0.000 1.052 48 V CA -0.926 61.236 62.300 -0.230 0.000 0.908 48 V CB 2.138 33.775 31.823 -0.309 0.000 1.001 48 V HN 0.639 nan 8.190 nan 0.000 0.431 49 D N 4.317 124.743 120.400 0.043 0.000 2.303 49 D HA 0.606 5.253 4.640 0.012 0.000 0.236 49 D C -0.574 175.808 176.300 0.137 0.000 1.068 49 D CA -0.057 54.016 54.000 0.121 0.000 0.830 49 D CB 1.714 42.556 40.800 0.070 0.000 1.109 49 D HN 0.280 nan 8.370 nan 0.000 0.496 50 L N 1.347 122.696 121.223 0.210 0.000 2.334 50 L HA 0.621 4.968 4.340 0.012 0.000 0.276 50 L C -0.433 176.521 176.870 0.140 0.000 1.014 50 L CA -1.210 53.757 54.840 0.212 0.000 0.815 50 L CB 1.896 44.143 42.059 0.313 0.000 1.268 50 L HN -0.015 nan 8.230 nan 0.000 0.428 51 V N 3.010 122.982 119.914 0.097 0.000 2.448 51 V HA 0.533 4.661 4.120 0.012 0.000 0.295 51 V C -0.915 175.211 176.094 0.053 0.000 1.025 51 V CA -0.546 61.730 62.300 -0.039 0.000 0.859 51 V CB 1.259 33.049 31.823 -0.055 0.000 0.988 51 V HN 0.689 nan 8.190 nan 0.000 0.431 52 Y N 3.171 123.506 120.300 0.059 0.000 2.670 52 Y HA 0.794 5.351 4.550 0.011 0.000 0.334 52 Y C -1.854 174.170 175.900 0.207 0.000 1.185 52 Y CA -1.806 56.325 58.100 0.052 0.000 1.053 52 Y CB 1.235 39.759 38.460 0.107 0.000 1.298 52 Y HN 0.395 nan 8.280 nan 0.000 0.459 53 Y N 0.800 121.219 120.300 0.198 0.000 2.331 53 Y HA 0.430 4.987 4.550 0.012 0.000 0.338 53 Y C -0.126 175.840 175.900 0.109 0.000 0.992 53 Y CA -2.012 56.126 58.100 0.063 0.000 1.121 53 Y CB 1.681 40.133 38.460 -0.013 0.000 1.184 53 Y HN 0.732 nan 8.280 nan 0.000 0.469 54 E N 3.379 123.672 120.200 0.154 0.000 2.055 54 E HA 0.132 4.489 4.350 0.012 0.000 0.274 54 E C -0.685 175.758 176.600 -0.262 0.000 0.949 54 E CA -0.518 55.773 56.400 -0.182 0.000 0.775 54 E CB 0.696 30.321 29.700 -0.125 0.000 1.097 54 E HN 0.679 nan 8.360 nan 0.000 0.404 55 Q N 3.862 123.491 119.800 -0.284 0.000 2.296 55 Q HA 0.074 4.421 4.340 0.012 0.000 0.262 55 Q C -0.964 174.927 176.000 -0.181 0.000 0.981 55 Q CA 0.250 55.934 55.803 -0.198 0.000 0.905 55 Q CB 0.759 29.412 28.738 -0.141 0.000 1.186 55 Q HN 0.567 nan 8.270 nan 0.000 0.399 56 Q N 3.610 123.380 119.800 -0.050 0.000 2.304 56 Q HA 0.506 4.853 4.340 0.012 0.000 0.270 56 Q C -1.312 174.825 176.000 0.230 0.000 1.035 56 Q CA -0.573 55.316 55.803 0.143 0.000 0.781 56 Q CB 2.745 31.674 28.738 0.318 0.000 1.261 56 Q HN 0.513 nan 8.270 nan 0.000 0.444 57 R N 2.423 123.084 120.500 0.268 0.000 2.564 57 R HA 0.618 4.965 4.340 0.012 0.000 0.284 57 R C -1.993 174.497 176.300 0.316 0.000 1.031 57 R CA -0.403 55.755 56.100 0.096 0.000 0.904 57 R CB 1.389 31.670 30.300 -0.031 0.000 1.199 57 R HN 0.727 nan 8.270 nan 0.000 0.443 58 W N 2.184 123.511 121.300 0.045 0.000 3.003 58 W HA 0.595 5.259 4.660 0.006 0.000 0.362 58 W C -1.904 174.617 176.519 0.004 0.000 1.213 58 W CA -1.064 56.311 57.345 0.049 0.000 1.157 58 W CB 0.944 30.488 29.460 0.140 0.000 1.493 58 W HN 0.471 nan 8.180 nan 0.000 0.589 59 K N 1.469 121.944 120.400 0.125 0.000 2.468 59 K HA 0.658 4.985 4.320 0.012 0.000 0.252 59 K C -1.961 174.640 176.600 0.002 0.000 0.932 59 K CA -0.646 55.619 56.287 -0.037 0.000 0.794 59 K CB 1.736 34.200 32.500 -0.060 0.000 1.241 59 K HN 0.734 nan 8.250 nan 0.000 0.428 60 L N 4.054 125.236 121.223 -0.069 0.000 2.385 60 L HA 0.349 4.696 4.340 0.012 0.000 0.273 60 L C 0.807 177.617 176.870 -0.101 0.000 0.990 60 L CA -1.040 53.708 54.840 -0.153 0.000 0.821 60 L CB 1.757 43.662 42.059 -0.257 0.000 1.279 60 L HN 0.722 nan 8.230 nan 0.000 0.412 61 N N 0.783 119.430 118.700 -0.088 0.000 2.205 61 N HA -0.155 4.592 4.740 0.012 0.000 0.186 61 N C 1.705 177.213 175.510 -0.004 0.000 1.015 61 N CA 1.619 54.647 53.050 -0.036 0.000 0.862 61 N CB 0.028 38.504 38.487 -0.018 0.000 0.986 61 N HN 0.723 nan 8.380 nan 0.000 0.429 62 S N -0.048 115.643 115.700 -0.014 0.000 2.547 62 S HA 0.047 4.524 4.470 0.012 0.000 0.235 62 S C 1.542 176.193 174.600 0.085 0.000 0.980 62 S CA 0.377 58.604 58.200 0.044 0.000 0.941 62 S CB -0.228 63.010 63.200 0.063 0.000 0.763 62 S HN 0.253 nan 8.310 nan 0.000 0.532 63 L N 0.314 121.584 121.223 0.080 0.000 2.808 63 L HA 0.416 4.764 4.340 0.012 0.000 0.246 63 L C 0.286 177.299 176.870 0.239 0.000 1.153 63 L CA -0.207 54.732 54.840 0.166 0.000 0.956 63 L CB -0.064 42.089 42.059 0.157 0.000 1.270 63 L HN 0.269 nan 8.230 nan 0.000 0.528 64 M N 0.283 119.966 119.600 0.138 0.000 2.250 64 M HA 0.270 4.757 4.480 0.012 0.000 0.344 64 M C -0.670 175.798 176.300 0.280 0.000 1.150 64 M CA 0.045 55.393 55.300 0.080 0.000 1.147 64 M CB 0.656 33.257 32.600 0.002 0.000 1.498 64 M HN 0.116 nan 8.290 nan 0.000 0.461 65 W N 0.406 121.743 121.300 0.061 0.000 3.075 65 W HA 0.522 5.186 4.660 0.007 0.000 0.334 65 W C -1.647 174.950 176.519 0.131 0.000 1.243 65 W CA -1.006 56.383 57.345 0.074 0.000 1.170 65 W CB 0.517 29.945 29.460 -0.053 0.000 1.452 65 W HN 0.441 nan 8.180 nan 0.000 0.572 66 D N 2.297 122.896 120.400 0.332 0.000 2.339 66 D HA 0.276 4.923 4.640 0.012 0.000 0.241 66 D C -1.474 175.043 176.300 0.362 0.000 1.183 66 D CA -2.351 51.761 54.000 0.186 0.000 0.859 66 D CB 1.726 42.618 40.800 0.153 0.000 1.067 66 D HN 0.064 nan 8.370 nan 0.000 0.484 67 P HA -0.126 nan 4.420 nan 0.000 0.219 67 P C 1.019 178.439 177.300 0.199 0.000 1.146 67 P CA 0.799 64.054 63.100 0.258 0.000 0.808 67 P CB 0.263 31.921 31.700 -0.069 0.000 0.779 68 N N 0.006 118.758 118.700 0.086 0.000 2.309 68 N HA -0.145 4.602 4.740 0.012 0.000 0.182 68 N C 1.456 176.970 175.510 0.007 0.000 1.018 68 N CA 1.056 54.127 53.050 0.035 0.000 0.876 68 N CB -0.439 38.048 38.487 -0.001 0.000 0.972 68 N HN 0.130 nan 8.380 nan 0.000 0.434 69 E N -1.472 118.736 120.200 0.013 0.000 2.347 69 E HA -0.103 4.254 4.350 0.012 0.000 0.196 69 E C -0.229 176.059 176.600 -0.521 0.000 1.008 69 E CA 0.618 56.880 56.400 -0.229 0.000 0.852 69 E CB 0.107 29.647 29.700 -0.267 0.000 0.783 69 E HN 0.536 nan 8.360 nan 0.000 0.505 70 Y N -0.563 119.765 120.300 0.047 0.000 2.517 70 Y HA 0.302 4.857 4.550 0.008 0.000 0.330 70 Y C 0.752 176.657 175.900 0.008 0.000 0.917 70 Y CA -0.337 57.757 58.100 -0.011 0.000 1.131 70 Y CB 1.217 39.626 38.460 -0.085 0.000 1.175 70 Y HN -0.012 nan 8.280 nan 0.000 0.620 71 G N 1.370 110.215 108.800 0.075 0.000 2.283 71 G HA2 -0.390 3.577 3.960 0.012 0.000 0.280 71 G HA3 -0.390 3.577 3.960 0.012 0.000 0.280 71 G C 0.468 175.420 174.900 0.086 0.000 1.029 71 G CA 0.622 45.756 45.100 0.057 0.000 0.840 71 G HN 0.655 nan 8.290 nan 0.000 0.505 72 N N -2.025 116.743 118.700 0.114 0.000 2.741 72 N HA -0.190 4.558 4.740 0.012 0.000 0.251 72 N C 0.688 176.294 175.510 0.161 0.000 1.112 72 N CA 1.470 54.586 53.050 0.111 0.000 0.750 72 N CB -1.283 37.237 38.487 0.055 0.000 1.119 72 N HN 0.774 nan 8.380 nan 0.000 0.561 73 I N 1.340 122.051 120.570 0.235 0.000 2.742 73 I HA -0.094 4.083 4.170 0.012 0.000 0.287 73 I C 1.934 178.342 176.117 0.486 0.000 1.186 73 I CA 0.854 62.331 61.300 0.295 0.000 1.417 73 I CB 0.547 38.669 38.000 0.204 0.000 1.377 73 I HN 0.199 nan 8.210 nan 0.000 0.556 74 T N 0.670 115.450 114.554 0.377 0.000 3.015 74 T HA 0.136 4.493 4.350 0.012 0.000 0.250 74 T C 0.181 175.154 174.700 0.455 0.000 1.057 74 T CA -0.140 62.182 62.100 0.370 0.000 1.066 74 T CB 0.064 69.064 68.868 0.220 0.000 0.959 74 T HN 0.730 nan 8.240 nan 0.000 0.488 75 D N 0.278 120.974 120.400 0.494 0.000 2.653 75 D HA 0.470 5.117 4.640 0.012 0.000 0.258 75 D C -1.127 175.428 176.300 0.425 0.000 1.252 75 D CA -0.841 53.409 54.000 0.417 0.000 0.777 75 D CB 1.581 42.471 40.800 0.150 0.000 1.339 75 D HN 0.354 nan 8.370 nan 0.000 0.422 76 F N -1.702 118.350 119.950 0.170 0.000 2.779 76 F HA 0.756 5.288 4.527 0.009 0.000 0.316 76 F C -1.698 174.136 175.800 0.056 0.000 1.164 76 F CA -1.154 56.883 58.000 0.062 0.000 0.924 76 F CB 1.274 40.253 39.000 -0.036 0.000 1.348 76 F HN 0.203 nan 8.300 nan 0.000 0.467 77 R N 0.586 121.221 120.500 0.225 0.000 2.637 77 R HA 0.782 5.129 4.340 0.012 0.000 0.291 77 R C -1.134 175.322 176.300 0.258 0.000 0.963 77 R CA -0.771 55.395 56.100 0.110 0.000 0.901 77 R CB 2.012 32.362 30.300 0.083 0.000 1.160 77 R HN 0.912 nan 8.270 nan 0.000 0.457 78 T N -0.014 114.632 114.554 0.153 0.000 2.885 78 T HA 0.213 4.570 4.350 0.012 0.000 0.322 78 T C -0.951 173.786 174.700 0.062 0.000 1.387 78 T CA -0.563 61.651 62.100 0.190 0.000 1.041 78 T CB 1.441 70.563 68.868 0.424 0.000 1.287 78 T HN 0.487 nan 8.240 nan 0.000 0.491 79 S N 1.990 117.709 115.700 0.032 0.000 2.626 79 S HA 0.208 4.685 4.470 0.012 0.000 0.303 79 S C 1.742 176.281 174.600 -0.101 0.000 1.256 79 S CA 0.394 58.578 58.200 -0.027 0.000 1.069 79 S CB -0.046 63.134 63.200 -0.032 0.000 0.807 79 S HN 0.928 nan 8.310 nan 0.000 0.500 80 A N 5.079 127.803 122.820 -0.159 0.000 2.084 80 A HA -0.043 4.284 4.320 0.012 0.000 0.221 80 A C 2.311 179.742 177.584 -0.254 0.000 1.161 80 A CA 1.948 53.784 52.037 -0.335 0.000 0.653 80 A CB -1.066 17.534 19.000 -0.668 0.000 0.802 80 A HN 1.236 nan 8.150 nan 0.000 0.457 81 A N -0.388 122.328 122.820 -0.173 0.000 2.066 81 A HA -0.070 4.257 4.320 0.012 0.000 0.218 81 A C 1.482 178.967 177.584 -0.166 0.000 1.157 81 A CA 1.424 53.377 52.037 -0.141 0.000 0.670 81 A CB -0.315 18.628 19.000 -0.095 0.000 0.804 81 A HN 0.449 nan 8.150 nan 0.000 0.453 82 D N -0.174 120.084 120.400 -0.237 0.000 2.347 82 D HA 0.090 4.737 4.640 0.012 0.000 0.215 82 D C 0.766 176.767 176.300 -0.499 0.000 0.976 82 D CA 0.795 54.526 54.000 -0.449 0.000 0.884 82 D CB -0.038 40.385 40.800 -0.628 0.000 0.915 82 D HN 0.734 nan 8.370 nan 0.000 0.526 83 I N -4.491 115.944 120.570 -0.224 0.000 2.934 83 I HA 0.459 4.636 4.170 0.012 0.000 0.306 83 I C -0.623 175.565 176.117 0.119 0.000 1.110 83 I CA -1.528 59.769 61.300 -0.005 0.000 1.019 83 I CB 1.804 39.859 38.000 0.092 0.000 1.227 83 I HN -0.251 nan 8.210 nan 0.000 0.434 84 W N 4.740 126.109 121.300 0.114 0.000 2.223 84 W HA 0.461 5.136 4.660 0.025 0.000 0.334 84 W C -0.260 176.302 176.519 0.072 0.000 1.334 84 W CA 0.890 58.310 57.345 0.125 0.000 1.246 84 W CB 0.790 30.429 29.460 0.297 0.000 1.184 84 W HN 0.788 nan 8.180 nan 0.000 0.563 85 T N 4.858 118.809 114.554 -1.005 0.000 2.900 85 T HA 0.562 4.919 4.350 0.012 0.000 0.295 85 T C -2.634 170.921 174.700 -1.909 0.000 1.044 85 T CA -2.175 59.206 62.100 -1.199 0.000 0.995 85 T CB 1.755 70.281 68.868 -0.570 0.000 1.072 85 T HN 0.316 nan 8.240 nan 0.000 0.473 86 P HA 0.231 nan 4.420 nan 0.000 0.274 86 P C -0.270 176.777 177.300 -0.421 0.000 1.231 86 P CA -0.194 62.297 63.100 -1.015 0.000 0.790 86 P CB 0.553 31.894 31.700 -0.598 0.000 0.951 87 D N 1.958 122.289 120.400 -0.116 0.000 3.038 87 D HA 0.051 4.698 4.640 0.012 0.000 0.243 87 D C 0.103 176.478 176.300 0.124 0.000 1.245 87 D CA -0.265 53.759 54.000 0.039 0.000 0.871 87 D CB -0.549 40.352 40.800 0.168 0.000 1.089 87 D HN 0.057 nan 8.370 nan 0.000 0.464 88 I N 1.247 121.863 120.570 0.078 0.000 2.533 88 I HA 0.144 4.321 4.170 0.012 0.000 0.284 88 I C 0.501 176.719 176.117 0.169 0.000 1.109 88 I CA 0.070 61.452 61.300 0.137 0.000 1.412 88 I CB 0.230 38.301 38.000 0.118 0.000 1.396 88 I HN -0.034 nan 8.210 nan 0.000 0.543 89 T N 4.989 119.631 114.554 0.147 0.000 2.886 89 T HA 0.617 4.974 4.350 0.012 0.000 0.292 89 T C 0.004 174.599 174.700 -0.175 0.000 1.012 89 T CA -0.622 61.520 62.100 0.071 0.000 0.982 89 T CB 2.004 70.964 68.868 0.153 0.000 1.018 89 T HN 0.689 nan 8.240 nan 0.000 0.451 90 A N 1.670 124.332 122.820 -0.263 0.000 2.450 90 A HA 0.441 4.769 4.320 0.012 0.000 0.255 90 A C 0.067 177.495 177.584 -0.260 0.000 1.096 90 A CA -0.065 51.546 52.037 -0.710 0.000 0.778 90 A CB -0.115 18.544 19.000 -0.567 0.000 1.031 90 A HN 0.907 nan 8.150 nan 0.000 0.494 91 Y N 1.453 121.649 120.300 -0.173 0.000 2.523 91 Y HA 0.059 4.616 4.550 0.011 0.000 0.279 91 Y C 1.811 177.736 175.900 0.041 0.000 1.139 91 Y CA 0.744 58.876 58.100 0.053 0.000 1.296 91 Y CB 0.180 38.686 38.460 0.076 0.000 1.045 91 Y HN 0.718 nan 8.280 nan 0.000 0.538 92 S N -1.626 114.138 115.700 0.107 0.000 2.902 92 S HA 0.216 4.693 4.470 0.012 0.000 0.250 92 S C 0.200 174.874 174.600 0.122 0.000 1.046 92 S CA -0.465 57.807 58.200 0.120 0.000 1.069 92 S CB -0.647 62.637 63.200 0.140 0.000 0.967 92 S HN 0.146 nan 8.310 nan 0.000 0.530 93 S N 1.488 117.231 115.700 0.072 0.000 2.579 93 S HA 0.322 4.800 4.470 0.012 0.000 0.275 93 S C 1.039 175.677 174.600 0.062 0.000 1.345 93 S CA 0.408 58.658 58.200 0.084 0.000 1.031 93 S CB 0.853 64.074 63.200 0.035 0.000 0.892 93 S HN 0.650 nan 8.310 nan 0.000 0.529 94 T N -0.988 113.602 114.554 0.059 0.000 3.010 94 T HA 0.390 4.748 4.350 0.012 0.000 0.257 94 T C 0.422 175.132 174.700 0.017 0.000 1.020 94 T CA -0.541 61.576 62.100 0.029 0.000 0.938 94 T CB -0.015 68.863 68.868 0.017 0.000 1.049 94 T HN 0.552 nan 8.240 nan 0.000 0.522 95 R N 1.160 121.674 120.500 0.023 0.000 2.799 95 R HA 0.574 4.921 4.340 0.012 0.000 0.270 95 R C -3.251 173.052 176.300 0.005 0.000 1.010 95 R CA -2.200 53.907 56.100 0.011 0.000 0.916 95 R CB 0.254 30.564 30.300 0.017 0.000 1.228 95 R HN 0.061 nan 8.270 nan 0.000 0.469 96 P HA 0.100 nan 4.420 nan 0.000 0.268 96 P C -0.201 177.100 177.300 0.002 0.000 1.205 96 P CA -0.369 62.723 63.100 -0.014 0.000 0.771 96 P CB 0.483 32.170 31.700 -0.021 0.000 0.858 97 V N 3.751 123.670 119.914 0.009 0.000 2.740 97 V HA -0.033 4.095 4.120 0.012 0.000 0.303 97 V C 0.666 176.760 176.094 -0.000 0.000 1.054 97 V CA 0.415 62.728 62.300 0.021 0.000 1.106 97 V CB 0.085 31.938 31.823 0.050 0.000 0.957 97 V HN 0.514 nan 8.190 nan 0.000 0.486 98 Q N 2.862 122.654 119.800 -0.014 0.000 2.290 98 Q HA 0.480 4.828 4.340 0.012 0.000 0.259 98 Q C -0.965 175.009 176.000 -0.044 0.000 0.941 98 Q CA -0.621 55.167 55.803 -0.025 0.000 0.912 98 Q CB 2.151 30.875 28.738 -0.024 0.000 1.244 98 Q HN 0.590 nan 8.270 nan 0.000 0.441 99 V N 4.866 124.760 119.914 -0.033 0.000 2.461 99 V HA 0.102 4.229 4.120 0.012 0.000 0.275 99 V C 0.802 176.867 176.094 -0.048 0.000 1.047 99 V CA 0.091 62.365 62.300 -0.042 0.000 0.955 99 V CB 0.847 32.663 31.823 -0.012 0.000 0.988 99 V HN 0.786 nan 8.190 nan 0.000 0.471 100 L N 3.416 124.598 121.223 -0.068 0.000 2.609 100 L HA 0.216 4.563 4.340 0.012 0.000 0.230 100 L C 1.003 177.832 176.870 -0.068 0.000 1.087 100 L CA 0.212 55.016 54.840 -0.061 0.000 0.874 100 L CB 0.285 42.308 42.059 -0.059 0.000 1.114 100 L HN 0.759 nan 8.230 nan 0.000 0.488 101 S N -1.111 114.537 115.700 -0.088 0.000 2.689 101 S HA 0.687 5.164 4.470 0.012 0.000 0.306 101 S C -2.702 171.869 174.600 -0.049 0.000 1.104 101 S CA -1.477 56.664 58.200 -0.098 0.000 0.973 101 S CB 1.254 64.344 63.200 -0.183 0.000 1.121 101 S HN -0.213 nan 8.310 nan 0.000 0.523 102 P HA 0.223 nan 4.420 nan 0.000 0.268 102 P C -0.852 176.487 177.300 0.066 0.000 1.205 102 P CA -0.227 62.877 63.100 0.007 0.000 0.771 102 P CB 0.223 31.924 31.700 0.001 0.000 0.858 103 Q N 2.799 122.662 119.800 0.105 0.000 2.678 103 Q HA 0.322 4.669 4.340 0.012 0.000 0.222 103 Q C -0.253 175.843 176.000 0.160 0.000 1.281 103 Q CA 0.341 56.280 55.803 0.226 0.000 0.994 103 Q CB -0.225 28.596 28.738 0.138 0.000 1.452 103 Q HN 0.482 nan 8.270 nan 0.000 0.570 104 I N 0.488 121.194 120.570 0.226 0.000 2.534 104 I HA 0.581 4.758 4.170 0.012 0.000 0.288 104 I C -0.402 175.833 176.117 0.196 0.000 1.077 104 I CA -1.060 60.315 61.300 0.124 0.000 1.051 104 I CB 2.021 40.063 38.000 0.070 0.000 1.234 104 I HN 0.233 nan 8.210 nan 0.000 0.425 105 A N 5.748 128.621 122.820 0.088 0.000 2.294 105 A HA 0.859 5.186 4.320 0.012 0.000 0.330 105 A C -0.692 176.860 177.584 -0.053 0.000 1.133 105 A CA -0.555 51.518 52.037 0.061 0.000 0.836 105 A CB 1.566 20.532 19.000 -0.058 0.000 1.190 105 A HN 0.439 nan 8.150 nan 0.000 0.492 106 V N 1.608 121.457 119.914 -0.107 0.000 2.384 106 V HA 0.439 4.566 4.120 0.012 0.000 0.287 106 V C -0.491 175.435 176.094 -0.281 0.000 1.020 106 V CA -0.399 61.793 62.300 -0.180 0.000 0.850 106 V CB 1.266 33.019 31.823 -0.116 0.000 0.987 106 V HN 0.612 nan 8.190 nan 0.000 0.436 107 V N 3.931 123.584 119.914 -0.435 0.000 2.459 107 V HA 0.533 4.660 4.120 0.012 0.000 0.295 107 V C 0.289 176.279 176.094 -0.174 0.000 1.029 107 V CA -0.295 61.763 62.300 -0.404 0.000 0.874 107 V CB 1.943 33.412 31.823 -0.590 0.000 0.985 107 V HN 0.886 nan 8.190 nan 0.000 0.438 108 T N 2.237 116.701 114.554 -0.151 0.000 2.925 108 T HA 0.321 4.678 4.350 0.012 0.000 0.285 108 T C 1.019 175.340 174.700 -0.632 0.000 1.021 108 T CA -0.114 61.841 62.100 -0.241 0.000 1.042 108 T CB 1.157 69.841 68.868 -0.307 0.000 1.037 108 T HN 1.011 nan 8.240 nan 0.000 0.481 109 H N 0.626 119.094 119.070 -1.003 0.000 2.491 109 H HA -0.020 4.541 4.556 0.010 0.000 0.290 109 H C 1.437 176.194 175.328 -0.952 0.000 1.050 109 H CA 1.547 56.405 56.048 -1.983 0.000 1.309 109 H CB -0.119 28.607 29.762 -1.727 0.000 1.392 109 H HN 0.526 nan 8.280 nan 0.000 0.554 110 D N 0.137 119.933 120.400 -1.007 0.000 2.363 110 D HA 0.035 4.682 4.640 0.012 0.000 0.226 110 D C 1.682 177.792 176.300 -0.315 0.000 1.020 110 D CA 0.636 54.329 54.000 -0.512 0.000 0.892 110 D CB -0.592 39.920 40.800 -0.480 0.000 0.900 110 D HN 0.674 nan 8.370 nan 0.000 0.531 111 G N -0.557 108.063 108.800 -0.299 0.000 2.176 111 G HA2 -0.269 3.698 3.960 0.012 0.000 0.253 111 G HA3 -0.269 3.698 3.960 0.012 0.000 0.253 111 G C 0.305 175.089 174.900 -0.193 0.000 0.979 111 G CA 0.196 45.205 45.100 -0.151 0.000 0.641 111 G HN 0.426 nan 8.290 nan 0.000 0.530 112 S N -0.217 115.325 115.700 -0.262 0.000 2.549 112 S HA 0.505 4.982 4.470 0.012 0.000 0.283 112 S C 0.428 174.805 174.600 -0.371 0.000 1.320 112 S CA 0.063 58.085 58.200 -0.297 0.000 1.058 112 S CB 1.896 64.933 63.200 -0.271 0.000 0.882 112 S HN 0.786 nan 8.310 nan 0.000 0.498 113 V N 4.338 123.900 119.914 -0.587 0.000 2.540 113 V HA 0.564 4.691 4.120 0.012 0.000 0.302 113 V C -0.349 175.292 176.094 -0.756 0.000 1.035 113 V CA -0.765 61.078 62.300 -0.762 0.000 0.873 113 V CB 1.561 32.657 31.823 -1.211 0.000 0.992 113 V HN 0.872 nan 8.190 nan 0.000 0.428 114 M N 6.318 125.646 119.600 -0.452 0.000 2.142 114 M HA 0.683 5.170 4.480 0.012 0.000 0.299 114 M C -1.951 174.302 176.300 -0.078 0.000 0.960 114 M CA -0.295 54.849 55.300 -0.261 0.000 0.920 114 M CB 1.439 33.934 32.600 -0.175 0.000 1.541 114 M HN 0.550 nan 8.290 nan 0.000 0.429 115 F N 6.757 126.612 119.950 -0.159 0.000 2.507 115 F HA 0.734 5.268 4.527 0.013 0.000 0.325 115 F C -1.569 174.223 175.800 -0.013 0.000 1.116 115 F CA -1.411 56.573 58.000 -0.027 0.000 0.930 115 F CB 1.300 40.389 39.000 0.149 0.000 1.146 115 F HN 0.583 nan 8.300 nan 0.000 0.447 116 I N 8.249 128.546 120.570 -0.455 0.000 2.750 116 I HA 0.249 4.426 4.170 0.012 0.000 0.279 116 I C -2.490 173.283 176.117 -0.574 0.000 1.206 116 I CA -1.632 59.406 61.300 -0.437 0.000 1.101 116 I CB 0.963 38.815 38.000 -0.247 0.000 1.431 116 I HN 0.337 nan 8.210 nan 0.000 0.551 117 P HA 0.229 nan 4.420 nan 0.000 0.282 117 P C -0.199 176.938 177.300 -0.272 0.000 1.262 117 P CA -0.107 62.682 63.100 -0.519 0.000 0.773 117 P CB 1.434 32.818 31.700 -0.526 0.000 0.879 118 A N 4.632 127.304 122.820 -0.247 0.000 2.409 118 A HA 0.295 4.623 4.320 0.012 0.000 0.267 118 A C 0.155 177.641 177.584 -0.162 0.000 1.127 118 A CA -0.093 51.866 52.037 -0.131 0.000 0.795 118 A CB -0.026 18.886 19.000 -0.147 0.000 1.061 118 A HN 0.584 nan 8.150 nan 0.000 0.502 119 Q N 1.054 120.678 119.800 -0.293 0.000 2.372 119 Q HA 0.470 4.817 4.340 0.012 0.000 0.273 119 Q C -0.752 174.974 176.000 -0.457 0.000 1.078 119 Q CA -0.720 54.856 55.803 -0.378 0.000 0.806 119 Q CB 2.883 31.360 28.738 -0.436 0.000 1.332 119 Q HN 0.779 nan 8.270 nan 0.000 0.435 120 R N 2.096 122.459 120.500 -0.229 0.000 2.265 120 R HA 0.477 4.825 4.340 0.012 0.000 0.328 120 R C -1.549 174.726 176.300 -0.043 0.000 0.969 120 R CA -0.538 55.482 56.100 -0.134 0.000 0.832 120 R CB 0.633 30.897 30.300 -0.060 0.000 1.139 120 R HN 0.516 nan 8.270 nan 0.000 0.457 121 L N 2.986 124.240 121.223 0.052 0.000 2.341 121 L HA 0.458 4.805 4.340 0.012 0.000 0.278 121 L C -1.088 175.918 176.870 0.226 0.000 1.005 121 L CA 0.045 54.993 54.840 0.179 0.000 0.818 121 L CB 2.312 44.581 42.059 0.350 0.000 1.259 121 L HN 0.510 nan 8.230 nan 0.000 0.418 122 S N 5.705 121.514 115.700 0.183 0.000 2.422 122 S HA 0.660 5.137 4.470 0.012 0.000 0.298 122 S C -0.687 174.058 174.600 0.242 0.000 1.118 122 S CA -0.361 57.945 58.200 0.177 0.000 1.083 122 S CB 0.062 63.308 63.200 0.077 0.000 0.971 122 S HN 0.506 nan 8.310 nan 0.000 0.478 123 F N 0.461 120.419 119.950 0.013 0.000 2.620 123 F HA 0.699 5.233 4.527 0.013 0.000 0.320 123 F C -0.593 175.209 175.800 0.004 0.000 1.069 123 F CA -1.703 56.296 58.000 -0.001 0.000 0.953 123 F CB 1.013 40.002 39.000 -0.018 0.000 1.322 123 F HN 0.226 nan 8.300 nan 0.000 0.479 124 M N 3.239 122.786 119.600 -0.088 0.000 2.292 124 M HA 0.302 4.789 4.480 0.012 0.000 0.342 124 M C -0.895 175.215 176.300 -0.317 0.000 1.538 124 M CA 0.122 55.326 55.300 -0.159 0.000 1.163 124 M CB 0.281 32.875 32.600 -0.010 0.000 1.823 124 M HN 0.698 nan 8.290 nan 0.000 0.462 125 c N 3.933 122.308 118.600 -0.375 0.000 2.832 125 c HA 0.310 4.887 4.570 0.012 0.000 0.383 125 c C -1.120 172.870 174.090 -0.166 0.000 1.046 125 c CA -0.965 55.172 56.329 -0.320 0.000 1.242 125 c CB 1.391 43.527 42.510 -0.623 0.000 1.693 125 c HN 0.833 nan 8.230 nan 0.000 0.497 126 D N 6.748 127.093 120.400 -0.091 0.000 2.393 126 D HA 0.337 4.984 4.640 0.012 0.000 0.232 126 D C -1.301 174.958 176.300 -0.069 0.000 1.192 126 D CA -1.671 52.290 54.000 -0.066 0.000 0.882 126 D CB 1.434 42.204 40.800 -0.049 0.000 1.038 126 D HN 0.541 nan 8.370 nan 0.000 0.499 127 P HA 0.035 nan 4.420 nan 0.000 0.255 127 P C -0.073 177.175 177.300 -0.086 0.000 1.301 127 P CA -0.182 62.873 63.100 -0.076 0.000 0.817 127 P CB -0.102 31.587 31.700 -0.019 0.000 1.259 128 T N 1.086 115.599 114.554 -0.068 0.000 2.792 128 T HA 0.313 4.670 4.350 0.012 0.000 0.286 128 T C 1.434 176.089 174.700 -0.075 0.000 0.970 128 T CA 1.461 63.529 62.100 -0.054 0.000 1.187 128 T CB -0.335 68.508 68.868 -0.041 0.000 0.915 128 T HN 0.381 nan 8.240 nan 0.000 0.529 129 G N 2.364 111.128 108.800 -0.060 0.000 2.159 129 G HA2 -0.263 3.705 3.960 0.012 0.000 0.227 129 G HA3 -0.263 3.705 3.960 0.012 0.000 0.227 129 G C 1.001 175.846 174.900 -0.092 0.000 0.986 129 G CA 0.112 45.171 45.100 -0.067 0.000 0.651 129 G HN 0.690 nan 8.290 nan 0.000 0.523 130 V N 1.414 121.270 119.914 -0.096 0.000 2.515 130 V HA -0.030 4.097 4.120 0.012 0.000 0.250 130 V C 2.427 178.535 176.094 0.024 0.000 1.058 130 V CA 3.274 65.518 62.300 -0.094 0.000 1.064 130 V CB -0.186 31.619 31.823 -0.030 0.000 0.675 130 V HN 0.696 nan 8.190 nan 0.000 0.461 131 D N 0.320 120.740 120.400 0.034 0.000 2.363 131 D HA -0.014 4.633 4.640 0.012 0.000 0.220 131 D C 1.188 177.496 176.300 0.014 0.000 0.994 131 D CA 0.759 54.784 54.000 0.041 0.000 0.890 131 D CB -0.381 40.440 40.800 0.035 0.000 0.906 131 D HN 0.619 nan 8.370 nan 0.000 0.530 132 S N -0.776 114.920 115.700 -0.007 0.000 2.645 132 S HA 0.110 4.588 4.470 0.012 0.000 0.266 132 S C 1.172 175.765 174.600 -0.011 0.000 1.258 132 S CA -0.589 57.603 58.200 -0.014 0.000 0.990 132 S CB 1.664 64.847 63.200 -0.027 0.000 0.967 132 S HN 0.217 nan 8.310 nan 0.000 0.556 133 E N 0.679 120.873 120.200 -0.011 0.000 2.106 133 E HA -0.182 4.175 4.350 0.012 0.000 0.192 133 E C 1.809 178.400 176.600 -0.015 0.000 0.984 133 E CA 1.339 57.734 56.400 -0.008 0.000 0.806 133 E CB -0.174 29.522 29.700 -0.007 0.000 0.750 133 E HN 0.814 nan 8.360 nan 0.000 0.458 134 E N 0.426 120.611 120.200 -0.025 0.000 2.285 134 E HA 0.008 4.365 4.350 0.012 0.000 0.194 134 E C 1.273 177.838 176.600 -0.059 0.000 0.997 134 E CA 0.758 57.137 56.400 -0.035 0.000 0.845 134 E CB -0.300 29.379 29.700 -0.035 0.000 0.782 134 E HN 0.285 nan 8.360 nan 0.000 0.491 135 G N 0.627 109.380 108.800 -0.078 0.000 2.645 135 G HA2 -0.261 3.706 3.960 0.012 0.000 0.246 135 G HA3 -0.261 3.706 3.960 0.012 0.000 0.246 135 G C -0.139 174.630 174.900 -0.219 0.000 1.322 135 G CA 0.417 45.427 45.100 -0.149 0.000 0.898 135 G HN 0.434 nan 8.290 nan 0.000 0.573 136 V N -1.984 117.689 119.914 -0.401 0.000 2.962 136 V HA 0.838 4.966 4.120 0.012 0.000 0.313 136 V C 0.170 176.069 176.094 -0.325 0.000 1.099 136 V CA -0.324 61.736 62.300 -0.399 0.000 0.971 136 V CB 1.969 33.447 31.823 -0.575 0.000 1.028 136 V HN 1.148 nan 8.190 nan 0.000 0.430 137 T N 1.549 116.016 114.554 -0.145 0.000 2.807 137 T HA 0.605 4.962 4.350 0.012 0.000 0.279 137 T C -0.646 174.090 174.700 0.059 0.000 0.993 137 T CA -0.164 61.927 62.100 -0.014 0.000 0.970 137 T CB 1.092 69.961 68.868 0.001 0.000 0.950 137 T HN 0.861 nan 8.240 nan 0.000 0.441 138 c N 2.387 121.103 118.600 0.194 0.000 2.889 138 c HA 0.988 5.565 4.570 0.012 0.000 0.307 138 c C -0.267 173.978 174.090 0.258 0.000 1.251 138 c CA -0.570 55.915 56.329 0.261 0.000 1.593 138 c CB 1.361 44.107 42.510 0.394 0.000 2.104 138 c HN 1.042 nan 8.230 nan 0.000 0.476 139 A N 0.995 123.978 122.820 0.272 0.000 2.455 139 A HA 0.821 5.148 4.320 0.012 0.000 0.300 139 A C -1.513 176.149 177.584 0.130 0.000 1.040 139 A CA -0.416 51.705 52.037 0.139 0.000 0.697 139 A CB 1.544 20.598 19.000 0.090 0.000 1.265 139 A HN 1.269 nan 8.150 nan 0.000 0.407 140 V N 2.497 122.362 119.914 -0.081 0.000 2.686 140 V HA 0.546 4.673 4.120 0.012 0.000 0.306 140 V C -0.846 175.131 176.094 -0.196 0.000 1.065 140 V CA -0.720 61.470 62.300 -0.184 0.000 0.894 140 V CB 1.912 33.431 31.823 -0.507 0.000 1.004 140 V HN 0.906 nan 8.190 nan 0.000 0.424 141 K N 5.490 125.804 120.400 -0.143 0.000 2.174 141 K HA 0.568 4.895 4.320 0.012 0.000 0.275 141 K C -1.431 174.904 176.600 -0.441 0.000 1.015 141 K CA -0.071 56.184 56.287 -0.054 0.000 0.933 141 K CB 1.372 34.007 32.500 0.225 0.000 1.025 141 K HN 0.559 nan 8.250 nan 0.000 0.463 142 F N 0.253 120.060 119.950 -0.238 0.000 2.532 142 F HA 0.603 5.137 4.527 0.011 0.000 0.321 142 F C 0.747 176.325 175.800 -0.370 0.000 1.089 142 F CA -0.295 57.504 58.000 -0.335 0.000 0.926 142 F CB 2.463 41.447 39.000 -0.028 0.000 1.168 142 F HN 0.657 nan 8.300 nan 0.000 0.459 143 G N 0.328 108.914 108.800 -0.358 0.000 2.488 143 G HA2 0.378 4.345 3.960 0.012 0.000 0.301 143 G HA3 0.378 4.345 3.960 0.012 0.000 0.301 143 G C -1.653 173.351 174.900 0.173 0.000 1.339 143 G CA -0.838 44.274 45.100 0.019 0.000 0.803 143 G HN 0.602 nan 8.290 nan 0.000 0.482 144 S N -0.777 115.115 115.700 0.321 0.000 2.576 144 S HA 0.201 4.678 4.470 0.012 0.000 0.276 144 S C 0.834 175.723 174.600 0.483 0.000 1.339 144 S CA -0.173 58.252 58.200 0.375 0.000 1.039 144 S CB 0.432 63.864 63.200 0.387 0.000 0.902 144 S HN 0.564 nan 8.310 nan 0.000 0.516 145 W N 3.896 125.342 121.300 0.242 0.000 2.523 145 W HA 0.038 4.704 4.660 0.011 0.000 0.278 145 W C 1.238 177.817 176.519 0.101 0.000 1.236 145 W CA 1.267 58.731 57.345 0.198 0.000 1.306 145 W CB 0.195 29.734 29.460 0.130 0.000 1.101 145 W HN 0.717 nan 8.180 nan 0.000 0.577 146 V N -3.647 116.312 119.914 0.075 0.000 3.562 146 V HA 0.265 4.392 4.120 0.012 0.000 0.270 146 V C -0.522 175.469 176.094 -0.172 0.000 1.418 146 V CA -0.086 62.131 62.300 -0.138 0.000 1.033 146 V CB -0.667 31.009 31.823 -0.246 0.000 0.820 146 V HN -0.077 nan 8.190 nan 0.000 0.441 147 Y N 2.803 123.190 120.300 0.144 0.000 2.328 147 Y HA 0.716 5.274 4.550 0.014 0.000 0.337 147 Y C 1.101 177.065 175.900 0.105 0.000 1.008 147 Y CA -0.184 57.991 58.100 0.125 0.000 1.129 147 Y CB 1.576 40.118 38.460 0.137 0.000 1.185 147 Y HN 0.300 nan 8.280 nan 0.000 0.476 148 S N 1.068 116.883 115.700 0.191 0.000 2.617 148 S HA 0.210 4.687 4.470 0.012 0.000 0.259 148 S C 1.524 176.072 174.600 -0.087 0.000 1.301 148 S CA -0.174 57.963 58.200 -0.105 0.000 0.984 148 S CB 0.873 63.874 63.200 -0.332 0.000 0.954 148 S HN 0.938 nan 8.310 nan 0.000 0.572 149 G N -0.330 108.282 108.800 -0.313 0.000 2.559 149 G HA2 -0.006 3.961 3.960 0.012 0.000 0.216 149 G HA3 -0.006 3.961 3.960 0.012 0.000 0.216 149 G C 0.651 175.568 174.900 0.028 0.000 1.126 149 G CA 0.088 45.092 45.100 -0.161 0.000 0.778 149 G HN 0.624 nan 8.290 nan 0.000 0.543 150 F N 0.540 120.429 119.950 -0.102 0.000 2.748 150 F HA 0.248 4.785 4.527 0.017 0.000 0.299 150 F C 2.145 177.935 175.800 -0.016 0.000 1.154 150 F CA 0.013 57.985 58.000 -0.046 0.000 1.446 150 F CB 0.224 39.201 39.000 -0.039 0.000 1.112 150 F HN 0.271 nan 8.300 nan 0.000 0.584 151 E N -0.764 119.538 120.200 0.171 0.000 2.378 151 E HA 0.269 4.626 4.350 0.012 0.000 0.200 151 E C 0.160 176.749 176.600 -0.018 0.000 0.882 151 E CA 0.259 56.709 56.400 0.084 0.000 1.061 151 E CB 0.788 30.605 29.700 0.196 0.000 1.049 151 E HN 0.037 nan 8.360 nan 0.000 0.494 152 I N 2.201 122.790 120.570 0.031 0.000 2.382 152 I HA 0.203 4.380 4.170 0.012 0.000 0.285 152 I C -0.981 175.177 176.117 0.068 0.000 1.007 152 I CA -0.772 60.547 61.300 0.033 0.000 1.142 152 I CB 1.384 39.420 38.000 0.060 0.000 1.289 152 I HN 0.003 nan 8.210 nan 0.000 0.453 153 D N 7.326 127.764 120.400 0.064 0.000 2.264 153 D HA 0.361 5.008 4.640 0.012 0.000 0.250 153 D C -0.806 175.537 176.300 0.072 0.000 1.113 153 D CA -0.024 54.013 54.000 0.062 0.000 0.871 153 D CB 1.145 41.984 40.800 0.065 0.000 1.167 153 D HN 0.334 nan 8.370 nan 0.000 0.447 154 L N 4.219 125.484 121.223 0.070 0.000 2.272 154 L HA 0.404 4.751 4.340 0.012 0.000 0.289 154 L C 0.490 177.399 176.870 0.065 0.000 1.032 154 L CA -0.560 54.328 54.840 0.079 0.000 0.810 154 L CB 0.993 43.108 42.059 0.093 0.000 1.205 154 L HN 0.342 nan 8.230 nan 0.000 0.422 155 K N 1.391 121.827 120.400 0.061 0.000 2.313 155 K HA 0.718 5.045 4.320 0.012 0.000 0.235 155 K C -0.447 176.175 176.600 0.036 0.000 1.035 155 K CA -0.733 55.582 56.287 0.047 0.000 0.868 155 K CB 2.371 34.896 32.500 0.042 0.000 1.232 155 K HN 0.592 nan 8.250 nan 0.000 0.459 156 T N -2.844 111.727 114.554 0.028 0.000 2.901 156 T HA 0.301 4.658 4.350 0.012 0.000 0.293 156 T C -0.211 174.495 174.700 0.011 0.000 1.084 156 T CA -0.752 61.357 62.100 0.015 0.000 1.008 156 T CB 1.472 70.355 68.868 0.026 0.000 1.170 156 T HN 0.332 nan 8.240 nan 0.000 0.509 157 D N 0.192 120.593 120.400 0.001 0.000 2.367 157 D HA 0.245 4.892 4.640 0.012 0.000 0.207 157 D C 0.558 176.860 176.300 0.004 0.000 1.034 157 D CA 0.738 54.738 54.000 0.000 0.000 0.861 157 D CB 0.809 41.605 40.800 -0.008 0.000 0.943 157 D HN 0.719 nan 8.370 nan 0.000 0.515 158 T N -0.558 114.001 114.554 0.009 0.000 2.786 158 T HA 0.133 4.490 4.350 0.012 0.000 0.316 158 T C -1.030 173.682 174.700 0.021 0.000 1.503 158 T CA -0.640 61.467 62.100 0.013 0.000 1.019 158 T CB 1.555 70.429 68.868 0.010 0.000 1.415 158 T HN -0.135 nan 8.240 nan 0.000 0.496 159 D N 1.125 121.537 120.400 0.020 0.000 2.349 159 D HA 0.067 4.715 4.640 0.012 0.000 0.214 159 D C 0.029 176.341 176.300 0.019 0.000 1.063 159 D CA 0.048 54.062 54.000 0.024 0.000 0.847 159 D CB 0.347 41.160 40.800 0.021 0.000 0.933 159 D HN 0.347 nan 8.370 nan 0.000 0.513 160 Q N 1.320 121.129 119.800 0.016 0.000 2.322 160 Q HA 0.282 4.629 4.340 0.012 0.000 0.256 160 Q C -0.095 175.916 176.000 0.018 0.000 0.960 160 Q CA -0.628 55.182 55.803 0.012 0.000 0.934 160 Q CB 2.348 31.091 28.738 0.008 0.000 1.200 160 Q HN 0.015 nan 8.270 nan 0.000 0.435 161 V N 2.642 122.566 119.914 0.017 0.000 2.673 161 V HA -0.114 4.013 4.120 0.012 0.000 0.303 161 V C 0.547 176.655 176.094 0.023 0.000 1.046 161 V CA 0.088 62.405 62.300 0.029 0.000 1.126 161 V CB 0.570 32.393 31.823 0.000 0.000 0.934 161 V HN 0.642 nan 8.190 nan 0.000 0.487 162 D N 4.271 124.692 120.400 0.034 0.000 2.338 162 D HA 0.189 4.836 4.640 0.012 0.000 0.255 162 D C 0.484 176.805 176.300 0.035 0.000 1.237 162 D CA 0.142 54.158 54.000 0.028 0.000 0.883 162 D CB 0.719 41.534 40.800 0.025 0.000 1.087 162 D HN 0.444 nan 8.370 nan 0.000 0.485 163 L N 2.899 124.143 121.223 0.035 0.000 2.693 163 L HA 0.051 4.398 4.340 0.012 0.000 0.235 163 L C 2.140 179.061 176.870 0.085 0.000 1.127 163 L CA -0.011 54.868 54.840 0.065 0.000 0.914 163 L CB -0.055 42.012 42.059 0.013 0.000 1.193 163 L HN 0.397 nan 8.230 nan 0.000 0.502 164 S N -1.423 114.308 115.700 0.051 0.000 2.440 164 S HA -0.133 4.344 4.470 0.012 0.000 0.238 164 S C 1.636 176.266 174.600 0.050 0.000 1.010 164 S CA 1.428 59.656 58.200 0.046 0.000 0.972 164 S CB -0.154 63.065 63.200 0.031 0.000 0.774 164 S HN 0.326 nan 8.310 nan 0.000 0.501 165 S N -0.373 115.350 115.700 0.039 0.000 2.559 165 S HA 0.319 4.796 4.470 0.012 0.000 0.226 165 S C -0.108 174.509 174.600 0.028 0.000 1.000 165 S CA -0.738 57.467 58.200 0.008 0.000 0.948 165 S CB -0.230 62.920 63.200 -0.083 0.000 0.870 165 S HN 0.632 nan 8.310 nan 0.000 0.497 166 Y N 2.873 123.170 120.300 -0.006 0.000 2.810 166 Y HA -0.005 4.552 4.550 0.012 0.000 0.332 166 Y C 0.146 176.103 175.900 0.095 0.000 1.243 166 Y CA -0.499 57.620 58.100 0.032 0.000 1.537 166 Y CB 0.083 38.559 38.460 0.027 0.000 1.265 166 Y HN 0.269 nan 8.280 nan 0.000 0.572 167 Y N 6.420 126.340 120.300 -0.633 0.000 2.677 167 Y HA 0.189 4.746 4.550 0.012 0.000 0.335 167 Y C 0.917 176.718 175.900 -0.164 0.000 1.162 167 Y CA -0.530 57.354 58.100 -0.359 0.000 1.483 167 Y CB 0.387 38.609 38.460 -0.396 0.000 1.209 167 Y HN 0.763 nan 8.280 nan 0.000 0.528 168 A N 3.608 126.323 122.820 -0.176 0.000 2.121 168 A HA -0.059 4.268 4.320 0.012 0.000 0.218 168 A C 1.772 179.100 177.584 -0.428 0.000 1.154 168 A CA 1.487 53.410 52.037 -0.190 0.000 0.679 168 A CB -0.249 18.706 19.000 -0.074 0.000 0.795 168 A HN 0.634 nan 8.150 nan 0.000 0.458 169 S N -0.281 114.787 115.700 -1.055 0.000 2.575 169 S HA 0.190 4.668 4.470 0.012 0.000 0.237 169 S C 0.642 174.729 174.600 -0.854 0.000 0.975 169 S CA 0.030 57.718 58.200 -0.854 0.000 0.960 169 S CB -0.126 62.725 63.200 -0.581 0.000 0.822 169 S HN 0.526 nan 8.310 nan 0.000 0.472 170 S N 1.961 117.181 115.700 -0.799 0.000 2.558 170 S HA 0.028 4.506 4.470 0.012 0.000 0.287 170 S C 1.429 175.976 174.600 -0.088 0.000 1.321 170 S CA -0.107 58.017 58.200 -0.126 0.000 1.048 170 S CB 0.396 63.642 63.200 0.078 0.000 0.844 170 S HN 0.226 nan 8.310 nan 0.000 0.512 171 K N 2.371 122.718 120.400 -0.088 0.000 2.281 171 K HA -0.070 4.257 4.320 0.012 0.000 0.203 171 K C -0.348 175.888 176.600 -0.606 0.000 1.046 171 K CA 1.239 57.304 56.287 -0.370 0.000 0.938 171 K CB -0.249 31.936 32.500 -0.526 0.000 0.737 171 K HN 0.671 nan 8.250 nan 0.000 0.458 172 Y N 1.068 121.465 120.300 0.161 0.000 2.409 172 Y HA 0.194 4.752 4.550 0.012 0.000 0.343 172 Y C 0.093 176.132 175.900 0.231 0.000 0.973 172 Y CA -1.478 56.751 58.100 0.216 0.000 1.064 172 Y CB 1.374 39.999 38.460 0.276 0.000 1.207 172 Y HN -0.020 nan 8.280 nan 0.000 0.452 173 E N 2.380 122.748 120.200 0.281 0.000 2.214 173 E HA 0.562 4.920 4.350 0.012 0.000 0.274 173 E C -1.065 175.590 176.600 0.092 0.000 0.977 173 E CA -0.893 55.601 56.400 0.156 0.000 0.827 173 E CB 1.588 31.342 29.700 0.090 0.000 1.130 173 E HN 0.319 nan 8.360 nan 0.000 0.394 174 I N 3.480 123.977 120.570 -0.122 0.000 2.325 174 I HA 0.045 4.222 4.170 0.012 0.000 0.291 174 I C 0.945 177.034 176.117 -0.047 0.000 1.019 174 I CA -0.289 60.929 61.300 -0.136 0.000 1.302 174 I CB 0.603 38.357 38.000 -0.410 0.000 1.401 174 I HN 0.791 nan 8.210 nan 0.000 0.485 175 L N 4.351 125.583 121.223 0.016 0.000 2.168 175 L HA 0.036 4.383 4.340 0.012 0.000 0.203 175 L C 0.766 177.633 176.870 -0.005 0.000 1.078 175 L CA 0.714 55.559 54.840 0.007 0.000 0.780 175 L CB -0.136 41.933 42.059 0.016 0.000 0.939 175 L HN 0.810 nan 8.230 nan 0.000 0.451 176 S N -1.417 114.283 115.700 0.000 0.000 2.567 176 S HA 0.772 5.249 4.470 0.012 0.000 0.270 176 S C -1.081 173.512 174.600 -0.012 0.000 1.152 176 S CA -0.462 57.731 58.200 -0.011 0.000 0.835 176 S CB 2.347 65.546 63.200 -0.002 0.000 1.115 176 S HN 0.080 nan 8.310 nan 0.000 0.459 177 A N 1.505 124.309 122.820 -0.026 0.000 2.442 177 A HA 0.820 5.147 4.320 0.012 0.000 0.284 177 A C -0.202 177.366 177.584 -0.028 0.000 1.058 177 A CA -0.304 51.711 52.037 -0.036 0.000 0.738 177 A CB 0.946 19.908 19.000 -0.063 0.000 1.242 177 A HN 1.681 nan 8.150 nan 0.000 0.421 178 T N -0.150 114.388 114.554 -0.027 0.000 2.924 178 T HA 0.749 5.106 4.350 0.012 0.000 0.291 178 T C -0.684 174.001 174.700 -0.025 0.000 1.045 178 T CA -0.669 61.423 62.100 -0.014 0.000 1.015 178 T CB 1.650 70.517 68.868 -0.001 0.000 1.103 178 T HN 0.916 nan 8.240 nan 0.000 0.496 179 Q N 0.706 120.510 119.800 0.006 0.000 2.397 179 Q HA 0.537 4.884 4.340 0.012 0.000 0.260 179 Q C -1.526 174.502 176.000 0.047 0.000 1.002 179 Q CA -0.822 54.999 55.803 0.031 0.000 0.716 179 Q CB 1.356 30.158 28.738 0.108 0.000 1.258 179 Q HN 0.608 nan 8.270 nan 0.000 0.477 180 T N 2.211 116.792 114.554 0.045 0.000 2.812 180 T HA 0.361 4.718 4.350 0.012 0.000 0.282 180 T C -0.539 174.196 174.700 0.060 0.000 0.990 180 T CA -0.687 61.440 62.100 0.045 0.000 0.960 180 T CB 1.503 70.391 68.868 0.034 0.000 0.948 180 T HN 0.509 nan 8.240 nan 0.000 0.438 181 R N 2.827 123.361 120.500 0.057 0.000 2.449 181 R HA 0.147 4.494 4.340 0.012 0.000 0.296 181 R C -0.399 175.932 176.300 0.050 0.000 1.047 181 R CA 0.194 56.330 56.100 0.059 0.000 1.018 181 R CB 0.334 30.664 30.300 0.049 0.000 0.962 181 R HN 0.625 nan 8.270 nan 0.000 0.428 182 Q N 2.793 122.626 119.800 0.056 0.000 2.337 182 Q HA 0.387 4.735 4.340 0.012 0.000 0.266 182 Q C -1.199 174.810 176.000 0.015 0.000 1.023 182 Q CA -0.988 54.839 55.803 0.040 0.000 0.829 182 Q CB 2.983 31.753 28.738 0.053 0.000 1.306 182 Q HN 0.334 nan 8.270 nan 0.000 0.449 183 V N 2.339 122.245 119.914 -0.013 0.000 2.384 183 V HA 0.311 4.438 4.120 0.012 0.000 0.287 183 V C -0.454 175.566 176.094 -0.124 0.000 1.020 183 V CA -0.639 61.610 62.300 -0.084 0.000 0.850 183 V CB 1.388 33.169 31.823 -0.069 0.000 0.987 183 V HN 0.714 nan 8.190 nan 0.000 0.436 184 Q N 2.644 122.309 119.800 -0.225 0.000 2.306 184 Q HA 0.588 4.935 4.340 0.012 0.000 0.265 184 Q C -1.437 174.226 176.000 -0.561 0.000 1.022 184 Q CA -0.699 54.931 55.803 -0.290 0.000 0.853 184 Q CB 1.800 30.374 28.738 -0.273 0.000 1.327 184 Q HN 0.863 nan 8.270 nan 0.000 0.449 185 H N 0.975 119.846 119.070 -0.332 0.000 2.637 185 H HA 0.408 4.971 4.556 0.011 0.000 0.363 185 H C -1.468 173.659 175.328 -0.334 0.000 1.131 185 H CA -0.423 55.443 56.048 -0.305 0.000 1.183 185 H CB 1.071 30.754 29.762 -0.132 0.000 1.637 185 H HN 0.466 nan 8.280 nan 0.000 0.531 186 Y N 0.162 120.559 120.300 0.163 0.000 2.420 186 Y HA 0.147 4.703 4.550 0.012 0.000 0.334 186 Y C 1.576 177.520 175.900 0.073 0.000 1.094 186 Y CA -0.967 57.171 58.100 0.063 0.000 1.126 186 Y CB 1.736 40.184 38.460 -0.019 0.000 1.217 186 Y HN 0.753 nan 8.280 nan 0.000 0.462 187 S N -0.490 115.329 115.700 0.199 0.000 2.382 187 S HA -0.248 4.230 4.470 0.012 0.000 0.228 187 S C 2.033 176.693 174.600 0.101 0.000 1.027 187 S CA 1.211 59.478 58.200 0.112 0.000 0.991 187 S CB -1.300 61.943 63.200 0.071 0.000 0.823 187 S HN 0.935 nan 8.310 nan 0.000 0.469 188 C N 1.093 120.457 119.300 0.106 0.000 2.396 188 C HA 0.083 4.550 4.460 0.012 0.000 0.277 188 C C 1.228 176.282 174.990 0.107 0.000 1.231 188 C CA -0.846 58.223 59.018 0.084 0.000 1.775 188 C CB -2.123 25.653 27.740 0.059 0.000 2.036 188 C HN 0.643 nan 8.230 nan 0.000 0.484 189 C N 1.027 120.419 119.300 0.154 0.000 2.609 189 C HA 0.501 4.968 4.460 0.012 0.000 0.313 189 C C -0.815 174.266 174.990 0.151 0.000 1.175 189 C CA -0.621 58.498 59.018 0.168 0.000 1.434 189 C CB 1.655 29.543 27.740 0.248 0.000 2.005 189 C HN 0.389 nan 8.230 nan 0.000 0.471 190 P HA -0.063 nan 4.420 nan 0.000 0.225 190 P C 0.276 177.556 177.300 -0.034 0.000 1.156 190 P CA 1.209 64.383 63.100 0.124 0.000 0.787 190 P CB 0.201 32.032 31.700 0.218 0.000 0.802 191 E N 2.369 122.423 120.200 -0.244 0.000 2.354 191 E HA 0.224 4.581 4.350 0.012 0.000 0.269 191 E C -2.511 173.619 176.600 -0.784 0.000 1.036 191 E CA -2.428 53.374 56.400 -0.997 0.000 0.876 191 E CB 0.354 29.556 29.700 -0.830 0.000 1.009 191 E HN 0.161 nan 8.360 nan 0.000 0.416 192 P HA 0.218 nan 4.420 nan 0.000 0.279 192 P C -1.292 175.396 177.300 -1.020 0.000 1.252 192 P CA -0.495 62.053 63.100 -0.920 0.000 0.811 192 P CB 0.312 31.608 31.700 -0.674 0.000 1.035 193 Y N 0.789 120.812 120.300 -0.462 0.000 2.328 193 Y HA 0.481 5.039 4.550 0.014 0.000 0.333 193 Y C 0.399 176.192 175.900 -0.178 0.000 0.958 193 Y CA -0.432 57.514 58.100 -0.257 0.000 1.167 193 Y CB 1.117 39.423 38.460 -0.257 0.000 1.151 193 Y HN 0.105 nan 8.280 nan 0.000 0.470 194 I N 4.058 124.629 120.570 0.002 0.000 2.474 194 I HA 0.446 4.623 4.170 0.012 0.000 0.294 194 I C -0.984 175.220 176.117 0.145 0.000 1.005 194 I CA -0.621 60.700 61.300 0.036 0.000 1.113 194 I CB 1.832 39.837 38.000 0.009 0.000 1.289 194 I HN 0.614 nan 8.210 nan 0.000 0.436 195 D N 4.170 124.661 120.400 0.152 0.000 2.559 195 D HA 0.593 5.241 4.640 0.012 0.000 0.250 195 D C -1.346 175.048 176.300 0.158 0.000 1.135 195 D CA -0.660 53.464 54.000 0.207 0.000 0.955 195 D CB 1.939 42.934 40.800 0.326 0.000 1.442 195 D HN 0.129 nan 8.370 nan 0.000 0.471 196 V N 1.208 121.230 119.914 0.180 0.000 2.357 196 V HA 0.409 4.536 4.120 0.012 0.000 0.284 196 V C -0.514 175.690 176.094 0.183 0.000 1.018 196 V CA -0.835 61.569 62.300 0.175 0.000 0.841 196 V CB 0.930 32.875 31.823 0.203 0.000 0.991 196 V HN 0.593 nan 8.190 nan 0.000 0.437 197 N N 4.054 122.822 118.700 0.113 0.000 2.420 197 N HA 0.312 5.059 4.740 0.012 0.000 0.249 197 N C -0.786 174.728 175.510 0.005 0.000 1.033 197 N CA -0.390 52.702 53.050 0.070 0.000 0.944 197 N CB 1.168 39.691 38.487 0.059 0.000 1.113 197 N HN 0.574 nan 8.380 nan 0.000 0.502 198 L N 5.654 126.840 121.223 -0.061 0.000 2.282 198 L HA 0.430 4.777 4.340 0.012 0.000 0.287 198 L C -1.226 175.564 176.870 -0.133 0.000 1.075 198 L CA -0.414 54.297 54.840 -0.214 0.000 0.839 198 L CB 0.481 42.254 42.059 -0.477 0.000 1.219 198 L HN 0.245 nan 8.230 nan 0.000 0.434 199 V N 6.156 126.026 119.914 -0.073 0.000 2.347 199 V HA 0.506 4.633 4.120 0.012 0.000 0.280 199 V C -0.263 175.831 176.094 0.000 0.000 1.021 199 V CA -0.605 61.688 62.300 -0.011 0.000 0.847 199 V CB 1.609 33.440 31.823 0.013 0.000 0.990 199 V HN 0.465 nan 8.190 nan 0.000 0.444 200 V N 4.885 124.834 119.914 0.059 0.000 2.487 200 V HA 0.505 4.632 4.120 0.012 0.000 0.298 200 V C -0.141 176.098 176.094 0.241 0.000 1.028 200 V CA -0.923 61.442 62.300 0.108 0.000 0.860 200 V CB 1.859 33.728 31.823 0.077 0.000 0.991 200 V HN 0.818 nan 8.190 nan 0.000 0.427 201 K N 5.295 125.803 120.400 0.180 0.000 2.307 201 K HA 0.727 5.054 4.320 0.012 0.000 0.263 201 K C -1.398 175.325 176.600 0.206 0.000 0.973 201 K CA -0.416 55.951 56.287 0.134 0.000 0.846 201 K CB 1.299 33.822 32.500 0.038 0.000 1.100 201 K HN 0.665 nan 8.250 nan 0.000 0.438 202 F N 1.264 121.211 119.950 -0.004 0.000 2.662 202 F HA 0.632 5.166 4.527 0.012 0.000 0.312 202 F C -1.292 174.540 175.800 0.053 0.000 1.113 202 F CA -1.237 56.773 58.000 0.016 0.000 0.951 202 F CB 1.130 40.144 39.000 0.023 0.000 1.344 202 F HN 0.485 nan 8.300 nan 0.000 0.462 203 R N 0.048 120.679 120.500 0.218 0.000 2.764 203 R HA 0.496 4.843 4.340 0.012 0.000 0.270 203 R C -1.552 174.972 176.300 0.374 0.000 1.014 203 R CA -1.099 55.101 56.100 0.167 0.000 0.904 203 R CB 1.659 31.995 30.300 0.059 0.000 1.236 203 R HN 0.756 nan 8.270 nan 0.000 0.466 204 E N 1.701 122.096 120.200 0.325 0.000 2.481 204 E HA -0.049 4.309 4.350 0.012 0.000 0.263 204 E C 0.107 176.740 176.600 0.056 0.000 0.992 204 E CA -0.124 56.363 56.400 0.145 0.000 0.938 204 E CB 0.506 30.247 29.700 0.068 0.000 0.933 204 E HN 0.213 nan 8.360 nan 0.000 0.453 205 R N 0.000 120.483 120.500 -0.029 0.000 2.786 205 R HA 0.000 4.347 4.340 0.012 0.000 0.208 205 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 205 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535