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 2c9j_1_E DATA FIRST_RESID 5 DATA SEQUENCE DNNLSVSVYM KGNVNNHEFE YDGIGGGDPN SGQFSLKTKL RGGKPLPFSY DATA SEQUENCE DIITMGFXXX FRAFTKYPEG IADYFKGSFP EAFQWNRRIE FEDGGVINMS DATA SEQUENCE SDITYKDKVL HGDVWALGVN FPPNGPVMKN EIVMEEPAEE TLTAKNGVLV DATA SEQUENCE GFCPKAYLLK DGSYYYGHMT TFYRSKKSGQ PLPGFHFIKH RLVKTKVEPG DATA SEQUENCE FKMVEQAEYA TAHVCDLPKP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.264 176.300 -0.060 0.000 2.045 5 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 5 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 6 N N -0.266 118.420 118.700 -0.024 0.000 2.573 6 N HA -0.035 4.705 4.740 -0.001 0.000 0.187 6 N C -0.514 175.020 175.510 0.040 0.000 1.107 6 N CA 0.514 53.563 53.050 -0.001 0.000 0.918 6 N CB -0.011 38.481 38.487 0.008 0.000 0.966 6 N HN 0.219 nan 8.380 nan 0.000 0.448 7 N N 1.043 119.771 118.700 0.047 0.000 2.448 7 N HA 0.269 5.009 4.740 -0.001 0.000 0.279 7 N C -1.718 173.857 175.510 0.109 0.000 1.025 7 N CA -0.472 52.633 53.050 0.091 0.000 0.898 7 N CB 2.495 41.029 38.487 0.079 0.000 1.303 7 N HN -0.054 nan 8.380 nan 0.000 0.495 8 L N 1.084 122.417 121.223 0.183 0.000 2.404 8 L HA 0.408 4.748 4.340 -0.001 0.000 0.272 8 L C -0.138 176.912 176.870 0.301 0.000 0.980 8 L CA -0.380 54.590 54.840 0.218 0.000 0.836 8 L CB 1.869 43.985 42.059 0.095 0.000 1.238 8 L HN 0.467 nan 8.230 nan 0.000 0.408 9 S N 3.309 119.152 115.700 0.238 0.000 2.580 9 S HA 0.748 5.218 4.470 -0.001 0.000 0.274 9 S C -0.574 174.145 174.600 0.199 0.000 1.329 9 S CA -0.338 57.980 58.200 0.196 0.000 1.036 9 S CB 0.591 63.886 63.200 0.158 0.000 0.919 9 S HN 0.493 nan 8.310 nan 0.000 0.515 10 V N 3.941 123.930 119.914 0.125 0.000 2.709 10 V HA 0.673 4.793 4.120 -0.001 0.000 0.308 10 V C -0.362 175.789 176.094 0.095 0.000 1.062 10 V CA -0.748 61.565 62.300 0.022 0.000 0.901 10 V CB 2.086 33.803 31.823 -0.178 0.000 1.003 10 V HN 0.999 nan 8.190 nan 0.000 0.425 11 S N 2.988 118.791 115.700 0.173 0.000 2.542 11 S HA 0.899 5.369 4.470 -0.001 0.000 0.293 11 S C -1.100 173.719 174.600 0.366 0.000 1.089 11 S CA -0.812 57.575 58.200 0.311 0.000 0.961 11 S CB 2.105 65.552 63.200 0.411 0.000 1.062 11 S HN 0.952 nan 8.310 nan 0.000 0.483 12 V N 2.607 122.753 119.914 0.387 0.000 2.808 12 V HA 0.711 4.831 4.120 -0.001 0.000 0.308 12 V C -2.260 174.100 176.094 0.444 0.000 1.099 12 V CA -0.687 61.831 62.300 0.363 0.000 0.920 12 V CB 2.080 34.260 31.823 0.595 0.000 1.014 12 V HN 1.044 nan 8.190 nan 0.000 0.425 13 Y N 6.794 127.229 120.300 0.224 0.000 2.376 13 Y HA 0.775 5.324 4.550 -0.000 0.000 0.340 13 Y C -0.578 175.430 175.900 0.180 0.000 0.965 13 Y CA -0.875 57.383 58.100 0.264 0.000 1.078 13 Y CB 2.004 40.623 38.460 0.266 0.000 1.193 13 Y HN 0.775 nan 8.280 nan 0.000 0.452 14 M N 8.028 127.341 119.600 -0.478 0.000 2.259 14 M HA 0.441 4.920 4.480 -0.001 0.000 0.304 14 M C -1.820 173.952 176.300 -0.880 0.000 1.019 14 M CA -0.701 54.291 55.300 -0.512 0.000 0.922 14 M CB 1.295 33.798 32.600 -0.161 0.000 1.600 14 M HN 0.778 nan 8.290 nan 0.000 0.433 15 K N 3.307 123.203 120.400 -0.840 0.000 2.207 15 K HA 0.927 5.247 4.320 -0.001 0.000 0.255 15 K C -0.632 175.545 176.600 -0.706 0.000 0.941 15 K CA -0.848 55.011 56.287 -0.715 0.000 0.825 15 K CB 2.076 34.262 32.500 -0.523 0.000 1.119 15 K HN 0.715 nan 8.250 nan 0.000 0.430 16 G N 0.958 109.135 108.800 -1.038 0.000 2.690 16 G HA2 0.364 4.323 3.960 -0.001 0.000 0.291 16 G HA3 0.364 4.323 3.960 -0.001 0.000 0.291 16 G C -1.777 172.745 174.900 -0.631 0.000 1.403 16 G CA -0.723 43.760 45.100 -1.029 0.000 0.864 16 G HN 0.593 nan 8.290 nan 0.000 0.480 17 N N 0.038 118.671 118.700 -0.111 0.000 2.572 17 N HA 0.406 5.146 4.740 -0.001 0.000 0.287 17 N C -1.751 173.836 175.510 0.129 0.000 1.136 17 N CA -0.239 52.857 53.050 0.076 0.000 0.900 17 N CB 2.163 40.657 38.487 0.012 0.000 1.484 17 N HN 0.286 nan 8.380 nan 0.000 0.526 18 V N 3.786 123.777 119.914 0.129 0.000 2.444 18 V HA 0.361 4.480 4.120 -0.001 0.000 0.294 18 V C 0.107 176.232 176.094 0.052 0.000 1.022 18 V CA -0.730 61.499 62.300 -0.118 0.000 0.850 18 V CB 1.165 32.419 31.823 -0.948 0.000 0.992 18 V HN 0.770 nan 8.190 nan 0.000 0.426 19 N N 4.968 123.741 118.700 0.123 0.000 2.714 19 N HA -0.219 4.521 4.740 -0.001 0.000 0.252 19 N C 0.649 176.217 175.510 0.097 0.000 1.014 19 N CA 1.138 54.285 53.050 0.161 0.000 0.735 19 N CB -0.950 37.669 38.487 0.221 0.000 0.924 19 N HN 0.881 nan 8.380 nan 0.000 0.540 20 N N -2.958 115.768 118.700 0.043 0.000 2.878 20 N HA -0.239 4.501 4.740 -0.001 0.000 0.247 20 N C -0.962 174.475 175.510 -0.122 0.000 1.021 20 N CA 1.008 54.029 53.050 -0.048 0.000 0.873 20 N CB -1.316 37.112 38.487 -0.098 0.000 1.128 20 N HN 0.656 nan 8.380 nan 0.000 0.571 21 H N 1.269 120.407 119.070 0.113 0.000 2.594 21 H HA 0.336 4.892 4.556 -0.001 0.000 0.304 21 H C 0.241 175.736 175.328 0.278 0.000 1.068 21 H CA -0.127 56.033 56.048 0.187 0.000 1.308 21 H CB 0.796 30.706 29.762 0.245 0.000 1.409 21 H HN 0.085 nan 8.280 nan 0.000 0.460 22 E N 3.507 123.878 120.200 0.285 0.000 2.313 22 E HA 0.377 4.726 4.350 -0.001 0.000 0.272 22 E C -0.734 176.064 176.600 0.331 0.000 1.038 22 E CA -0.574 55.946 56.400 0.200 0.000 0.863 22 E CB 1.286 31.019 29.700 0.054 0.000 1.060 22 E HN 0.495 nan 8.360 nan 0.000 0.402 23 F N -1.087 118.919 119.950 0.093 0.000 2.713 23 F HA 0.561 5.088 4.527 -0.000 0.000 0.311 23 F C -1.292 174.510 175.800 0.004 0.000 1.141 23 F CA -1.022 57.011 58.000 0.055 0.000 0.939 23 F CB 1.433 40.508 39.000 0.125 0.000 1.325 23 F HN 0.235 nan 8.300 nan 0.000 0.453 24 E N 0.773 120.997 120.200 0.041 0.000 2.308 24 E HA 0.433 4.783 4.350 -0.001 0.000 0.275 24 E C -2.166 174.444 176.600 0.018 0.000 0.890 24 E CA -0.844 55.523 56.400 -0.056 0.000 0.754 24 E CB 3.046 32.758 29.700 0.019 0.000 1.207 24 E HN 0.645 nan 8.360 nan 0.000 0.426 25 Y N 0.809 121.218 120.300 0.183 0.000 2.446 25 Y HA 0.308 4.858 4.550 -0.000 0.000 0.345 25 Y C -0.263 175.794 175.900 0.261 0.000 0.984 25 Y CA -0.711 57.565 58.100 0.295 0.000 1.058 25 Y CB 1.792 40.578 38.460 0.544 0.000 1.220 25 Y HN 0.382 nan 8.280 nan 0.000 0.455 26 D N 1.384 122.034 120.400 0.417 0.000 2.248 26 D HA 0.556 5.196 4.640 -0.001 0.000 0.246 26 D C -0.482 175.990 176.300 0.287 0.000 1.027 26 D CA -0.318 53.908 54.000 0.377 0.000 0.853 26 D CB 2.351 43.328 40.800 0.296 0.000 1.243 26 D HN 0.773 nan 8.370 nan 0.000 0.462 27 G N 0.690 109.656 108.800 0.277 0.000 2.620 27 G HA2 0.608 4.568 3.960 -0.001 0.000 0.301 27 G HA3 0.608 4.568 3.960 -0.001 0.000 0.301 27 G C -1.113 173.894 174.900 0.178 0.000 1.347 27 G CA -0.378 44.820 45.100 0.164 0.000 0.971 27 G HN 0.317 nan 8.290 nan 0.000 0.488 28 I N 0.683 121.318 120.570 0.108 0.000 2.686 28 I HA 0.811 4.981 4.170 -0.001 0.000 0.295 28 I C 0.541 176.695 176.117 0.062 0.000 1.114 28 I CA -0.247 61.114 61.300 0.103 0.000 1.038 28 I CB 1.480 39.534 38.000 0.091 0.000 1.238 28 I HN 0.938 nan 8.210 nan 0.000 0.420 29 G N 3.010 111.851 108.800 0.067 0.000 2.485 29 G HA2 0.682 4.642 3.960 -0.001 0.000 0.182 29 G HA3 0.682 4.642 3.960 -0.001 0.000 0.182 29 G C -0.675 174.269 174.900 0.074 0.000 1.172 29 G CA 0.286 45.415 45.100 0.047 0.000 0.996 29 G HN 1.195 nan 8.290 nan 0.000 0.496 30 G N -2.535 106.311 108.800 0.076 0.000 2.356 30 G HA2 0.745 4.705 3.960 -0.001 0.000 0.288 30 G HA3 0.745 4.705 3.960 -0.001 0.000 0.288 30 G C -0.103 174.872 174.900 0.125 0.000 1.302 30 G CA 1.130 46.296 45.100 0.110 0.000 0.887 30 G HN 2.509 nan 8.290 nan 0.000 0.521 31 G N -1.201 107.740 108.800 0.235 0.000 2.360 31 G HA2 0.494 4.454 3.960 -0.001 0.000 0.276 31 G HA3 0.494 4.454 3.960 -0.001 0.000 0.276 31 G C -2.094 173.050 174.900 0.406 0.000 1.256 31 G CA 0.437 45.704 45.100 0.279 0.000 0.890 31 G HN 1.008 nan 8.290 nan 0.000 0.486 32 D N 1.146 121.758 120.400 0.353 0.000 2.427 32 D HA 0.469 5.109 4.640 -0.001 0.000 0.226 32 D C -1.140 175.320 176.300 0.266 0.000 1.076 32 D CA -2.128 52.015 54.000 0.237 0.000 0.849 32 D CB 2.137 43.012 40.800 0.125 0.000 1.052 32 D HN 0.005 nan 8.370 nan 0.000 0.515 33 P HA -0.084 nan 4.420 nan 0.000 0.221 33 P C 0.778 178.012 177.300 -0.110 0.000 1.150 33 P CA 0.619 63.538 63.100 -0.302 0.000 0.800 33 P CB 0.594 31.799 31.700 -0.826 0.000 0.787 34 N N 0.128 118.785 118.700 -0.072 0.000 2.331 34 N HA -0.069 4.671 4.740 -0.001 0.000 0.180 34 N C 1.775 177.293 175.510 0.013 0.000 1.019 34 N CA 1.483 54.513 53.050 -0.034 0.000 0.881 34 N CB -0.487 37.972 38.487 -0.046 0.000 0.972 34 N HN 0.291 nan 8.380 nan 0.000 0.435 35 S N -0.589 115.132 115.700 0.035 0.000 2.528 35 S HA 0.187 4.657 4.470 -0.001 0.000 0.219 35 S C 1.340 175.971 174.600 0.053 0.000 0.985 35 S CA 0.442 58.658 58.200 0.026 0.000 0.914 35 S CB -0.006 63.200 63.200 0.010 0.000 0.776 35 S HN 0.342 nan 8.310 nan 0.000 0.526 36 G N 1.123 110.001 108.800 0.130 0.000 2.273 36 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.280 36 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.280 36 G C -0.387 174.689 174.900 0.293 0.000 1.047 36 G CA 0.201 45.427 45.100 0.210 0.000 0.869 36 G HN 0.652 nan 8.290 nan 0.000 0.502 37 Q N -0.967 119.028 119.800 0.325 0.000 2.304 37 Q HA 0.711 5.051 4.340 -0.001 0.000 0.270 37 Q C -0.249 176.044 176.000 0.489 0.000 1.035 37 Q CA -0.849 55.179 55.803 0.376 0.000 0.781 37 Q CB 2.095 30.831 28.738 -0.002 0.000 1.261 37 Q HN 0.768 nan 8.270 nan 0.000 0.444 38 F N -1.019 119.003 119.950 0.120 0.000 2.686 38 F HA 0.819 5.346 4.527 -0.001 0.000 0.311 38 F C -1.104 174.663 175.800 -0.054 0.000 1.128 38 F CA -1.006 56.925 58.000 -0.115 0.000 0.946 38 F CB 1.510 40.064 39.000 -0.743 0.000 1.336 38 F HN 0.447 nan 8.300 nan 0.000 0.457 39 S N 1.690 117.249 115.700 -0.234 0.000 2.569 39 S HA 0.879 5.349 4.470 -0.001 0.000 0.280 39 S C -1.634 172.820 174.600 -0.244 0.000 1.111 39 S CA -0.813 57.212 58.200 -0.292 0.000 0.887 39 S CB 2.164 65.300 63.200 -0.106 0.000 1.095 39 S HN 0.888 nan 8.310 nan 0.000 0.476 40 L N 0.962 122.050 121.223 -0.225 0.000 2.409 40 L HA 0.624 4.964 4.340 -0.001 0.000 0.262 40 L C -0.694 176.110 176.870 -0.110 0.000 0.992 40 L CA -0.737 54.029 54.840 -0.123 0.000 0.817 40 L CB 2.520 44.524 42.059 -0.092 0.000 1.350 40 L HN 0.753 nan 8.230 nan 0.000 0.411 41 K N 1.571 121.929 120.400 -0.070 0.000 2.274 41 K HA 0.566 4.886 4.320 -0.001 0.000 0.262 41 K C -0.794 175.757 176.600 -0.081 0.000 0.961 41 K CA -0.335 55.906 56.287 -0.077 0.000 0.833 41 K CB 1.637 34.115 32.500 -0.036 0.000 1.102 41 K HN 0.718 nan 8.250 nan 0.000 0.436 42 T N 0.765 115.232 114.554 -0.145 0.000 2.888 42 T HA 0.432 4.781 4.350 -0.001 0.000 0.284 42 T C -0.682 174.063 174.700 0.076 0.000 1.017 42 T CA -0.909 61.114 62.100 -0.129 0.000 1.022 42 T CB 1.664 70.198 68.868 -0.556 0.000 1.013 42 T HN 0.547 nan 8.240 nan 0.000 0.465 43 K N 2.229 122.774 120.400 0.242 0.000 2.541 43 K HA 0.479 4.799 4.320 -0.001 0.000 0.250 43 K C -1.313 175.395 176.600 0.181 0.000 0.950 43 K CA -1.012 55.394 56.287 0.198 0.000 0.805 43 K CB 1.704 34.269 32.500 0.107 0.000 1.166 43 K HN 0.580 nan 8.250 nan 0.000 0.430 44 L N 4.604 125.818 121.223 -0.014 0.000 2.367 44 L HA 0.270 4.609 4.340 -0.001 0.000 0.275 44 L C -0.107 176.663 176.870 -0.167 0.000 1.129 44 L CA 0.389 54.962 54.840 -0.445 0.000 0.839 44 L CB 0.443 42.249 42.059 -0.420 0.000 1.133 44 L HN 0.593 nan 8.230 nan 0.000 0.453 45 R N 3.776 124.195 120.500 -0.135 0.000 2.641 45 R HA 0.580 4.920 4.340 -0.001 0.000 0.269 45 R C 0.345 176.628 176.300 -0.028 0.000 1.074 45 R CA 0.241 56.324 56.100 -0.027 0.000 1.133 45 R CB 0.389 30.706 30.300 0.029 0.000 1.029 45 R HN 1.029 nan 8.270 nan 0.000 0.488 46 G N 0.227 109.024 108.800 -0.005 0.000 2.757 46 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.638 46 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.638 46 G C 0.453 175.347 174.900 -0.010 0.000 1.344 46 G CA -0.430 44.670 45.100 -0.001 0.000 0.855 46 G HN 0.729 nan 8.290 nan 0.000 0.537 47 G N -0.656 108.141 108.800 -0.005 0.000 2.887 47 G HA2 0.359 4.319 3.960 -0.001 0.000 0.211 47 G HA3 0.359 4.319 3.960 -0.001 0.000 0.211 47 G C 0.704 175.595 174.900 -0.015 0.000 1.152 47 G CA 0.956 46.049 45.100 -0.010 0.000 0.769 47 G HN 0.691 nan 8.290 nan 0.000 0.541 48 K N 0.892 121.286 120.400 -0.010 0.000 2.087 48 K HA 0.402 4.722 4.320 -0.001 0.000 0.255 48 K C -2.521 174.064 176.600 -0.026 0.000 0.988 48 K CA -1.769 54.512 56.287 -0.010 0.000 0.915 48 K CB 1.184 33.691 32.500 0.012 0.000 1.043 48 K HN -0.069 nan 8.250 nan 0.000 0.457 49 P HA 0.048 nan 4.420 nan 0.000 0.274 49 P C -0.798 176.469 177.300 -0.055 0.000 1.237 49 P CA -0.648 62.420 63.100 -0.053 0.000 0.793 49 P CB 0.414 32.069 31.700 -0.074 0.000 0.977 50 L N 4.255 125.443 121.223 -0.058 0.000 2.477 50 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 50 L C -1.576 175.159 176.870 -0.225 0.000 1.157 50 L CA -1.104 53.622 54.840 -0.189 0.000 0.889 50 L CB -0.106 41.810 42.059 -0.239 0.000 1.158 50 L HN 0.337 nan 8.230 nan 0.000 0.473 51 P HA 0.102 nan 4.420 nan 0.000 0.255 51 P C -0.982 176.214 177.300 -0.172 0.000 1.427 51 P CA 0.212 63.181 63.100 -0.218 0.000 0.863 51 P CB -0.467 31.030 31.700 -0.338 0.000 1.444 52 F N -3.949 115.863 119.950 -0.229 0.000 2.779 52 F HA 0.562 5.089 4.527 -0.001 0.000 0.316 52 F C -0.545 175.124 175.800 -0.219 0.000 1.164 52 F CA -1.756 56.082 58.000 -0.270 0.000 0.924 52 F CB 0.425 39.198 39.000 -0.378 0.000 1.348 52 F HN -0.384 nan 8.300 nan 0.000 0.467 53 S N 1.037 116.675 115.700 -0.103 0.000 2.481 53 S HA 0.043 4.512 4.470 -0.001 0.000 0.282 53 S C 0.654 174.979 174.600 -0.457 0.000 1.243 53 S CA -0.243 57.808 58.200 -0.249 0.000 1.078 53 S CB -0.410 62.669 63.200 -0.201 0.000 0.916 53 S HN 0.764 nan 8.310 nan 0.000 0.495 54 Y N 4.468 124.030 120.300 -1.230 0.000 2.384 54 Y HA -0.164 4.386 4.550 -0.001 0.000 0.289 54 Y C 1.335 176.935 175.900 -0.499 0.000 1.152 54 Y CA 2.143 59.605 58.100 -1.064 0.000 1.258 54 Y CB -0.169 37.231 38.460 -1.767 0.000 0.979 54 Y HN 0.763 nan 8.280 nan 0.000 0.549 55 D N 0.510 120.757 120.400 -0.255 0.000 2.265 55 D HA -0.196 4.444 4.640 -0.001 0.000 0.208 55 D C 1.924 178.230 176.300 0.011 0.000 0.977 55 D CA 1.736 55.726 54.000 -0.016 0.000 0.871 55 D CB -0.332 40.532 40.800 0.108 0.000 0.925 55 D HN 0.715 nan 8.370 nan 0.000 0.485 56 I N -1.503 118.997 120.570 -0.116 0.000 3.428 56 I HA 0.082 4.251 4.170 -0.001 0.000 0.286 56 I C 1.415 177.550 176.117 0.030 0.000 1.287 56 I CA 0.441 61.739 61.300 -0.003 0.000 1.396 56 I CB -0.218 37.701 38.000 -0.136 0.000 1.062 56 I HN 0.008 nan 8.210 nan 0.000 0.471 57 I N -1.467 119.025 120.570 -0.131 0.000 4.082 57 I HA 0.211 4.380 4.170 -0.001 0.000 0.337 57 I C 1.936 177.882 176.117 -0.285 0.000 1.352 57 I CA 0.360 61.539 61.300 -0.200 0.000 1.097 57 I CB -0.330 37.542 38.000 -0.213 0.000 1.048 57 I HN 0.079 nan 8.210 nan 0.000 0.393 58 T N -0.507 113.936 114.554 -0.185 0.000 2.803 58 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 58 T C 1.654 176.391 174.700 0.062 0.000 1.052 58 T CA 1.592 63.693 62.100 0.000 0.000 1.136 58 T CB -0.465 68.449 68.868 0.076 0.000 0.864 58 T HN 0.423 nan 8.240 nan 0.000 0.467 59 M N 0.916 120.512 119.600 -0.006 0.000 2.558 59 M HA 0.233 4.713 4.480 -0.001 0.000 0.255 59 M C 2.618 178.883 176.300 -0.059 0.000 1.113 59 M CA 0.754 56.027 55.300 -0.046 0.000 1.097 59 M CB -0.273 32.256 32.600 -0.119 0.000 1.426 59 M HN 0.488 nan 8.290 nan 0.000 0.488 60 G N 0.767 109.526 108.800 -0.068 0.000 2.408 60 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.217 60 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.217 60 G C 0.553 175.416 174.900 -0.063 0.000 1.150 60 G CA 0.164 45.265 45.100 0.002 0.000 0.776 60 G HN 0.261 nan 8.290 nan 0.000 0.542 66 R N 0.995 121.727 120.500 0.387 0.000 2.328 66 R HA 0.030 4.370 4.340 -0.001 0.000 0.207 66 R C 1.905 178.105 176.300 -0.167 0.000 1.056 66 R CA 0.858 56.780 56.100 -0.296 0.000 1.016 66 R CB -0.153 29.131 30.300 -1.693 0.000 0.872 66 R HN 0.686 nan 8.270 nan 0.000 0.471 67 A N 0.467 123.456 122.820 0.283 0.000 1.986 67 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 67 A C 0.768 178.221 177.584 -0.218 0.000 1.171 67 A CA 0.955 53.065 52.037 0.122 0.000 0.640 67 A CB -0.397 18.718 19.000 0.190 0.000 0.811 67 A HN 0.174 nan 8.150 nan 0.000 0.451 68 F N 1.317 121.231 119.950 -0.059 0.000 2.541 68 F HA 0.344 4.871 4.527 -0.001 0.000 0.351 68 F C 0.101 175.924 175.800 0.038 0.000 1.209 68 F CA 0.306 58.236 58.000 -0.115 0.000 1.277 68 F CB 0.205 38.907 39.000 -0.497 0.000 1.632 68 F HN -0.153 nan 8.300 nan 0.000 0.619 69 T N 0.929 115.583 114.554 0.167 0.000 2.991 69 T HA 0.173 4.523 4.350 -0.001 0.000 0.303 69 T C -0.581 174.210 174.700 0.153 0.000 1.015 69 T CA -1.080 61.115 62.100 0.158 0.000 1.007 69 T CB 1.784 70.772 68.868 0.201 0.000 1.034 69 T HN 0.241 nan 8.240 nan 0.000 0.446 70 K N 3.023 123.454 120.400 0.053 0.000 2.363 70 K HA 0.215 4.535 4.320 -0.001 0.000 0.289 70 K C -1.262 175.310 176.600 -0.047 0.000 1.063 70 K CA -0.121 56.184 56.287 0.029 0.000 0.967 70 K CB 0.194 32.693 32.500 -0.002 0.000 0.987 70 K HN 0.557 nan 8.250 nan 0.000 0.473 71 Y N 5.787 126.081 120.300 -0.010 0.000 2.331 71 Y HA 0.268 4.818 4.550 -0.001 0.000 0.338 71 Y C -1.622 174.258 175.900 -0.032 0.000 0.976 71 Y CA -1.954 56.130 58.100 -0.027 0.000 1.137 71 Y CB 1.140 39.569 38.460 -0.051 0.000 1.172 71 Y HN 0.643 nan 8.280 nan 0.000 0.478 72 P HA 0.114 nan 4.420 nan 0.000 0.274 72 P C -0.060 177.275 177.300 0.059 0.000 1.246 72 P CA -0.235 62.892 63.100 0.046 0.000 0.795 72 P CB 1.168 32.882 31.700 0.024 0.000 1.006 73 E N 0.482 120.700 120.200 0.031 0.000 2.265 73 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 73 E C 1.950 178.558 176.600 0.013 0.000 0.996 73 E CA 1.114 57.524 56.400 0.017 0.000 0.832 73 E CB -0.496 29.208 29.700 0.007 0.000 0.756 73 E HN 0.696 nan 8.360 nan 0.000 0.491 74 G N 0.835 109.647 108.800 0.020 0.000 2.534 74 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.217 74 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.217 74 G C 0.740 175.644 174.900 0.008 0.000 1.128 74 G CA 0.200 45.310 45.100 0.017 0.000 0.784 74 G HN 0.058 nan 8.290 nan 0.000 0.542 75 I N 0.675 121.253 120.570 0.013 0.000 2.436 75 I HA 0.502 4.671 4.170 -0.001 0.000 0.289 75 I C 0.263 176.355 176.117 -0.041 0.000 1.010 75 I CA -1.184 60.100 61.300 -0.026 0.000 1.098 75 I CB 2.146 40.105 38.000 -0.070 0.000 1.266 75 I HN -0.021 nan 8.210 nan 0.000 0.434 76 A N 3.931 126.672 122.820 -0.133 0.000 2.511 76 A HA 0.101 4.420 4.320 -0.001 0.000 0.242 76 A C -0.121 177.195 177.584 -0.447 0.000 1.069 76 A CA 0.064 51.978 52.037 -0.206 0.000 0.763 76 A CB 0.074 18.983 19.000 -0.152 0.000 1.001 76 A HN 0.731 nan 8.150 nan 0.000 0.498 77 D N 1.971 122.030 120.400 -0.569 0.000 2.456 77 D HA 0.140 4.779 4.640 -0.001 0.000 0.219 77 D C 0.543 176.489 176.300 -0.590 0.000 1.126 77 D CA -0.268 53.131 54.000 -1.001 0.000 0.890 77 D CB 0.105 40.439 40.800 -0.777 0.000 1.025 77 D HN 0.539 nan 8.370 nan 0.000 0.511 78 Y N 4.041 123.841 120.300 -0.833 0.000 2.224 78 Y HA -0.172 4.377 4.550 -0.001 0.000 0.289 78 Y C 1.169 176.645 175.900 -0.706 0.000 1.146 78 Y CA 1.601 59.243 58.100 -0.764 0.000 1.182 78 Y CB -0.195 37.662 38.460 -1.004 0.000 0.983 78 Y HN 0.373 nan 8.280 nan 0.000 0.524 79 F N -0.090 119.625 119.950 -0.391 0.000 2.128 79 F HA -0.081 4.446 4.527 -0.001 0.000 0.295 79 F C 2.305 178.060 175.800 -0.076 0.000 1.100 79 F CA 1.353 59.072 58.000 -0.470 0.000 1.260 79 F CB -0.463 38.244 39.000 -0.489 0.000 1.009 79 F HN -0.220 nan 8.300 nan 0.000 0.476 80 K N 0.305 120.709 120.400 0.007 0.000 2.148 80 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 80 K C 2.351 178.945 176.600 -0.009 0.000 1.050 80 K CA 1.027 57.264 56.287 -0.084 0.000 0.942 80 K CB -0.742 31.610 32.500 -0.247 0.000 0.724 80 K HN 0.352 nan 8.250 nan 0.000 0.446 81 G N 1.309 110.041 108.800 -0.114 0.000 2.498 81 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 81 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 81 G C 1.475 176.333 174.900 -0.070 0.000 1.119 81 G CA 1.055 46.089 45.100 -0.111 0.000 0.766 81 G HN 0.398 nan 8.290 nan 0.000 0.552 82 S N -0.431 115.237 115.700 -0.054 0.000 2.522 82 S HA 0.232 4.702 4.470 -0.001 0.000 0.227 82 S C 0.527 175.155 174.600 0.046 0.000 0.986 82 S CA -0.460 57.698 58.200 -0.070 0.000 0.929 82 S CB -0.241 62.885 63.200 -0.122 0.000 0.769 82 S HN 0.025 nan 8.310 nan 0.000 0.529 83 F N 3.426 123.354 119.950 -0.037 0.000 2.472 83 F HA 0.399 4.926 4.527 -0.000 0.000 0.364 83 F C -1.432 174.376 175.800 0.015 0.000 1.090 83 F CA -1.799 56.198 58.000 -0.005 0.000 1.188 83 F CB 1.378 40.328 39.000 -0.082 0.000 1.105 83 F HN 0.119 nan 8.300 nan 0.000 0.536 84 P HA 0.134 nan 4.420 nan 0.000 0.286 84 P C 0.666 177.985 177.300 0.031 0.000 1.269 84 P CA 0.285 63.508 63.100 0.205 0.000 0.908 84 P CB 0.602 32.423 31.700 0.203 0.000 1.395 85 E N 0.730 120.919 120.200 -0.017 0.000 2.204 85 E HA 0.183 4.533 4.350 -0.001 0.000 0.194 85 E C 1.150 177.679 176.600 -0.118 0.000 0.989 85 E CA 1.055 57.430 56.400 -0.041 0.000 0.824 85 E CB -0.566 29.124 29.700 -0.017 0.000 0.756 85 E HN 0.268 nan 8.360 nan 0.000 0.477 86 A N -0.751 121.920 122.820 -0.249 0.000 6.086 86 A HA -0.106 4.213 4.320 -0.001 0.000 0.252 86 A C -0.119 177.503 177.584 0.064 0.000 2.197 86 A CA 0.913 52.775 52.037 -0.292 0.000 0.706 86 A CB -1.550 17.192 19.000 -0.429 0.000 1.023 86 A HN 0.454 nan 8.150 nan 0.000 0.358 87 F N -2.268 117.647 119.950 -0.059 0.000 2.640 87 F HA 0.819 5.346 4.527 -0.000 0.000 0.324 87 F C -0.160 175.690 175.800 0.082 0.000 1.077 87 F CA -0.697 57.339 58.000 0.060 0.000 0.965 87 F CB 0.962 40.072 39.000 0.183 0.000 1.351 87 F HN 0.850 nan 8.300 nan 0.000 0.487 88 Q N 1.213 121.121 119.800 0.180 0.000 2.240 88 Q HA 0.574 4.913 4.340 -0.001 0.000 0.260 88 Q C -1.379 174.860 176.000 0.398 0.000 1.018 88 Q CA -0.888 54.962 55.803 0.078 0.000 0.898 88 Q CB 2.657 31.380 28.738 -0.025 0.000 1.301 88 Q HN 0.826 nan 8.270 nan 0.000 0.469 89 W N 0.211 121.594 121.300 0.137 0.000 3.107 89 W HA 0.624 5.284 4.660 0.000 0.000 0.331 89 W C -1.630 174.866 176.519 -0.037 0.000 1.204 89 W CA -0.876 56.524 57.345 0.092 0.000 1.184 89 W CB 0.949 30.472 29.460 0.105 0.000 1.421 89 W HN 0.838 nan 8.180 nan 0.000 0.544 90 N N 1.414 120.302 118.700 0.313 0.000 2.242 90 N HA 0.730 5.469 4.740 -0.001 0.000 0.292 90 N C -1.516 174.076 175.510 0.137 0.000 1.125 90 N CA -0.959 52.183 53.050 0.153 0.000 0.783 90 N CB 2.982 41.434 38.487 -0.058 0.000 1.558 90 N HN 0.662 nan 8.380 nan 0.000 0.472 91 R N 0.379 120.954 120.500 0.125 0.000 2.629 91 R HA 0.486 4.825 4.340 -0.001 0.000 0.266 91 R C -1.564 174.747 176.300 0.019 0.000 1.051 91 R CA -0.851 55.281 56.100 0.054 0.000 0.895 91 R CB 1.555 31.916 30.300 0.103 0.000 1.246 91 R HN 0.950 nan 8.270 nan 0.000 0.459 92 R N 4.042 124.524 120.500 -0.030 0.000 2.686 92 R HA 0.544 4.883 4.340 -0.001 0.000 0.283 92 R C -1.203 175.072 176.300 -0.043 0.000 0.978 92 R CA -0.833 55.256 56.100 -0.019 0.000 0.897 92 R CB 1.512 31.787 30.300 -0.043 0.000 1.192 92 R HN 0.426 nan 8.270 nan 0.000 0.457 93 I N 1.964 122.496 120.570 -0.064 0.000 2.382 93 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 93 I C -0.284 175.617 176.117 -0.359 0.000 1.002 93 I CA -0.682 60.464 61.300 -0.256 0.000 1.135 93 I CB 2.066 39.834 38.000 -0.386 0.000 1.288 93 I HN 0.546 nan 8.210 nan 0.000 0.448 94 E N 6.234 126.258 120.200 -0.294 0.000 2.081 94 E HA 0.389 4.738 4.350 -0.001 0.000 0.281 94 E C -1.087 175.363 176.600 -0.250 0.000 0.986 94 E CA -0.466 55.824 56.400 -0.184 0.000 0.796 94 E CB 1.292 30.956 29.700 -0.059 0.000 1.085 94 E HN 0.315 nan 8.360 nan 0.000 0.398 95 F N 1.256 121.180 119.950 -0.043 0.000 2.378 95 F HA 0.072 4.598 4.527 -0.001 0.000 0.325 95 F C 2.028 177.691 175.800 -0.228 0.000 1.097 95 F CA -0.461 57.439 58.000 -0.167 0.000 1.079 95 F CB 0.791 39.716 39.000 -0.125 0.000 1.240 95 F HN 0.509 nan 8.300 nan 0.000 0.519 96 E N -0.114 119.891 120.200 -0.325 0.000 2.209 96 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 96 E C 0.423 176.949 176.600 -0.124 0.000 0.993 96 E CA 1.728 57.850 56.400 -0.464 0.000 0.819 96 E CB -0.443 28.510 29.700 -1.246 0.000 0.745 96 E HN 0.691 nan 8.360 nan 0.000 0.477 97 D N -0.885 119.522 120.400 0.011 0.000 2.424 97 D HA 0.159 4.799 4.640 -0.001 0.000 0.220 97 D C 1.231 177.550 176.300 0.032 0.000 1.150 97 D CA 0.236 54.280 54.000 0.073 0.000 0.831 97 D CB 0.580 41.481 40.800 0.169 0.000 0.981 97 D HN 0.341 nan 8.370 nan 0.000 0.500 98 G N -0.499 108.302 108.800 0.002 0.000 2.217 98 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.246 98 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.246 98 G C 0.726 175.526 174.900 -0.167 0.000 0.990 98 G CA -0.108 44.959 45.100 -0.054 0.000 0.627 98 G HN 0.780 nan 8.290 nan 0.000 0.522 99 G N -0.518 108.115 108.800 -0.279 0.000 2.432 99 G HA2 0.556 4.516 3.960 -0.001 0.000 0.239 99 G HA3 0.556 4.516 3.960 -0.001 0.000 0.239 99 G C -0.286 174.286 174.900 -0.546 0.000 1.291 99 G CA 0.640 45.146 45.100 -0.989 0.000 0.863 99 G HN 1.136 nan 8.290 nan 0.000 0.560 100 V N 3.513 123.073 119.914 -0.589 0.000 2.686 100 V HA 0.412 4.532 4.120 -0.001 0.000 0.306 100 V C -0.252 175.922 176.094 0.133 0.000 1.065 100 V CA -0.709 61.550 62.300 -0.069 0.000 0.894 100 V CB 1.848 33.629 31.823 -0.070 0.000 1.004 100 V HN 0.770 nan 8.190 nan 0.000 0.424 101 I N 4.171 124.970 120.570 0.382 0.000 2.378 101 I HA 0.554 4.724 4.170 -0.001 0.000 0.291 101 I C -0.607 175.620 176.117 0.183 0.000 0.992 101 I CA -0.328 61.182 61.300 0.350 0.000 1.154 101 I CB 1.391 39.658 38.000 0.445 0.000 1.315 101 I HN 0.598 nan 8.210 nan 0.000 0.448 102 N N 8.278 127.057 118.700 0.132 0.000 2.473 102 N HA 0.622 5.362 4.740 -0.001 0.000 0.291 102 N C -1.103 174.480 175.510 0.121 0.000 1.083 102 N CA -0.216 52.886 53.050 0.087 0.000 0.951 102 N CB 1.824 40.332 38.487 0.035 0.000 1.164 102 N HN 0.562 nan 8.380 nan 0.000 0.480 103 M N 0.387 120.077 119.600 0.150 0.000 2.484 103 M HA 0.427 4.906 4.480 -0.001 0.000 0.289 103 M C -0.995 175.378 176.300 0.121 0.000 1.206 103 M CA -0.571 54.843 55.300 0.189 0.000 0.892 103 M CB 2.220 35.022 32.600 0.336 0.000 1.712 103 M HN 0.287 nan 8.290 nan 0.000 0.462 104 S N 0.594 116.191 115.700 -0.171 0.000 2.546 104 S HA 0.701 5.170 4.470 -0.001 0.000 0.274 104 S C -1.359 172.716 174.600 -0.874 0.000 1.121 104 S CA -0.752 57.136 58.200 -0.519 0.000 0.887 104 S CB 2.304 65.279 63.200 -0.376 0.000 1.094 104 S HN 0.642 nan 8.310 nan 0.000 0.474 105 S N 0.973 115.833 115.700 -1.400 0.000 2.547 105 S HA 0.543 5.013 4.470 -0.001 0.000 0.281 105 S C -2.030 172.127 174.600 -0.739 0.000 1.118 105 S CA -0.653 56.868 58.200 -1.133 0.000 0.947 105 S CB 1.400 63.630 63.200 -1.617 0.000 1.053 105 S HN 0.697 nan 8.310 nan 0.000 0.482 106 D N 3.491 123.653 120.400 -0.396 0.000 2.349 106 D HA 0.465 5.104 4.640 -0.001 0.000 0.232 106 D C -0.726 175.450 176.300 -0.206 0.000 1.071 106 D CA -0.251 53.601 54.000 -0.246 0.000 0.832 106 D CB 0.592 41.332 40.800 -0.100 0.000 1.086 106 D HN 0.501 nan 8.370 nan 0.000 0.504 107 I N 3.303 123.714 120.570 -0.266 0.000 2.359 107 I HA 0.338 4.508 4.170 -0.001 0.000 0.294 107 I C 0.343 176.411 176.117 -0.082 0.000 0.987 107 I CA -0.396 60.794 61.300 -0.183 0.000 1.225 107 I CB 1.719 39.462 38.000 -0.429 0.000 1.366 107 I HN 0.394 nan 8.210 nan 0.000 0.466 108 T N 2.274 116.874 114.554 0.076 0.000 2.907 108 T HA 0.476 4.825 4.350 -0.001 0.000 0.292 108 T C -1.109 173.710 174.700 0.197 0.000 1.043 108 T CA -0.775 61.379 62.100 0.091 0.000 1.003 108 T CB 1.879 70.817 68.868 0.116 0.000 1.084 108 T HN 0.325 nan 8.240 nan 0.000 0.483 109 Y N 1.429 121.723 120.300 -0.010 0.000 2.326 109 Y HA 0.703 5.253 4.550 -0.000 0.000 0.331 109 Y C -0.394 175.548 175.900 0.070 0.000 0.962 109 Y CA -1.195 56.941 58.100 0.061 0.000 1.167 109 Y CB 1.003 39.494 38.460 0.052 0.000 1.148 109 Y HN 0.865 nan 8.280 nan 0.000 0.463 110 K N 4.723 124.969 120.400 -0.257 0.000 2.546 110 K HA 0.292 4.611 4.320 -0.001 0.000 0.264 110 K C -0.600 175.847 176.600 -0.256 0.000 0.937 110 K CA -0.221 55.921 56.287 -0.243 0.000 0.833 110 K CB 1.740 34.189 32.500 -0.085 0.000 1.378 110 K HN 0.795 nan 8.250 nan 0.000 0.432 111 D N 1.531 121.803 120.400 -0.213 0.000 4.271 111 D HA -0.252 4.387 4.640 -0.001 0.000 0.214 111 D C 0.241 176.447 176.300 -0.156 0.000 1.148 111 D CA 2.180 56.097 54.000 -0.138 0.000 2.322 111 D CB -0.315 40.442 40.800 -0.072 0.000 1.183 111 D HN 0.679 nan 8.370 nan 0.000 0.405 112 K N -0.405 119.902 120.400 -0.156 0.000 2.829 112 K HA 0.289 4.609 4.320 -0.001 0.000 0.136 112 K C -1.560 175.100 176.600 0.101 0.000 1.130 112 K CA 0.121 56.374 56.287 -0.057 0.000 1.121 112 K CB 0.766 33.285 32.500 0.031 0.000 0.891 112 K HN 0.099 nan 8.250 nan 0.000 0.398 113 V N 1.463 121.415 119.914 0.064 0.000 2.638 113 V HA 0.553 4.673 4.120 -0.001 0.000 0.306 113 V C -1.389 174.915 176.094 0.350 0.000 1.052 113 V CA -1.025 61.404 62.300 0.215 0.000 0.885 113 V CB 1.629 33.542 31.823 0.149 0.000 0.999 113 V HN 0.196 nan 8.190 nan 0.000 0.424 114 L N 7.137 128.616 121.223 0.426 0.000 2.278 114 L HA 0.487 4.827 4.340 -0.001 0.000 0.287 114 L C -0.164 176.904 176.870 0.330 0.000 1.072 114 L CA 0.446 55.542 54.840 0.426 0.000 0.819 114 L CB 0.459 42.723 42.059 0.341 0.000 1.176 114 L HN 0.820 nan 8.230 nan 0.000 0.435 115 H N 3.786 123.032 119.070 0.294 0.000 2.469 115 H HA 0.606 5.162 4.556 -0.000 0.000 0.342 115 H C -0.709 174.889 175.328 0.449 0.000 1.115 115 H CA -0.534 55.705 56.048 0.319 0.000 1.204 115 H CB 1.778 31.665 29.762 0.209 0.000 1.492 115 H HN 0.741 nan 8.280 nan 0.000 0.499 116 G N 3.069 111.841 108.800 -0.046 0.000 2.422 116 G HA2 0.174 4.134 3.960 -0.001 0.000 0.317 116 G HA3 0.174 4.134 3.960 -0.001 0.000 0.317 116 G C -1.097 173.569 174.900 -0.391 0.000 1.210 116 G CA -0.575 44.466 45.100 -0.098 0.000 0.930 116 G HN 0.634 nan 8.290 nan 0.000 0.468 117 D N 1.828 122.126 120.400 -0.169 0.000 2.392 117 D HA 0.461 5.101 4.640 -0.001 0.000 0.228 117 D C -0.318 175.984 176.300 0.002 0.000 1.074 117 D CA -0.136 53.903 54.000 0.065 0.000 0.838 117 D CB 1.529 42.461 40.800 0.221 0.000 1.067 117 D HN 0.150 nan 8.370 nan 0.000 0.511 118 V N 3.843 123.753 119.914 -0.008 0.000 2.604 118 V HA 0.523 4.642 4.120 -0.001 0.000 0.305 118 V C -0.601 175.484 176.094 -0.014 0.000 1.043 118 V CA -0.901 61.339 62.300 -0.100 0.000 0.888 118 V CB 1.454 33.158 31.823 -0.198 0.000 0.995 118 V HN 0.490 nan 8.190 nan 0.000 0.429 119 W N 2.189 123.347 121.300 -0.237 0.000 2.551 119 W HA 0.805 5.465 4.660 -0.001 0.000 0.330 119 W C 0.030 176.456 176.519 -0.155 0.000 1.063 119 W CA -0.592 56.643 57.345 -0.183 0.000 1.222 119 W CB 1.891 31.266 29.460 -0.142 0.000 1.349 119 W HN 0.689 nan 8.180 nan 0.000 0.536 120 A N 4.008 126.870 122.820 0.069 0.000 2.359 120 A HA 0.823 5.143 4.320 -0.001 0.000 0.303 120 A C -1.919 175.724 177.584 0.098 0.000 1.066 120 A CA -0.709 51.384 52.037 0.094 0.000 0.730 120 A CB 1.205 20.278 19.000 0.122 0.000 1.211 120 A HN 0.714 nan 8.150 nan 0.000 0.439 121 L N 3.090 124.392 121.223 0.132 0.000 2.457 121 L HA 0.617 4.956 4.340 -0.001 0.000 0.266 121 L C 0.060 177.014 176.870 0.139 0.000 0.979 121 L CA -0.383 54.530 54.840 0.121 0.000 0.857 121 L CB 1.645 43.782 42.059 0.129 0.000 1.213 121 L HN 0.916 nan 8.230 nan 0.000 0.418 122 G N 3.629 112.520 108.800 0.151 0.000 2.372 122 G HA2 0.610 4.569 3.960 -0.001 0.000 0.323 122 G HA3 0.610 4.569 3.960 -0.001 0.000 0.323 122 G C -0.872 174.191 174.900 0.271 0.000 1.152 122 G CA -0.387 44.894 45.100 0.301 0.000 0.906 122 G HN 0.439 nan 8.290 nan 0.000 0.460 123 V N -0.048 119.972 119.914 0.177 0.000 3.078 123 V HA 0.649 4.768 4.120 -0.001 0.000 0.311 123 V C 0.355 176.359 176.094 -0.150 0.000 1.138 123 V CA -1.108 61.224 62.300 0.053 0.000 1.007 123 V CB 1.382 33.212 31.823 0.011 0.000 1.045 123 V HN 0.981 nan 8.190 nan 0.000 0.432 124 N N -0.364 118.294 118.700 -0.069 0.000 2.741 124 N HA -0.184 4.555 4.740 -0.001 0.000 0.250 124 N C -0.892 174.498 175.510 -0.200 0.000 1.115 124 N CA 0.725 53.703 53.050 -0.120 0.000 0.724 124 N CB -1.281 37.118 38.487 -0.147 0.000 1.090 124 N HN 0.654 nan 8.380 nan 0.000 0.558 125 F N 1.236 121.184 119.950 -0.004 0.000 2.467 125 F HA 0.243 4.770 4.527 -0.001 0.000 0.362 125 F C -1.591 174.198 175.800 -0.019 0.000 1.090 125 F CA -1.852 56.132 58.000 -0.027 0.000 1.202 125 F CB 0.314 39.261 39.000 -0.090 0.000 1.113 125 F HN -0.169 nan 8.300 nan 0.000 0.541 126 P HA -0.006 nan 4.420 nan 0.000 0.261 126 P C -2.043 175.303 177.300 0.076 0.000 1.183 126 P CA -0.758 62.389 63.100 0.078 0.000 0.761 126 P CB 0.358 32.092 31.700 0.057 0.000 0.785 127 P HA -0.169 nan 4.420 nan 0.000 0.219 127 P C 0.698 178.011 177.300 0.022 0.000 1.146 127 P CA 1.451 64.583 63.100 0.053 0.000 0.808 127 P CB -0.181 31.551 31.700 0.053 0.000 0.779 128 N N -1.400 117.308 118.700 0.013 0.000 2.268 128 N HA 0.093 4.832 4.740 -0.001 0.000 0.204 128 N C 0.756 176.248 175.510 -0.029 0.000 1.124 128 N CA -0.033 53.013 53.050 -0.007 0.000 0.838 128 N CB -0.646 37.841 38.487 0.000 0.000 0.994 128 N HN -0.070 nan 8.380 nan 0.000 0.489 129 G N 1.180 109.960 108.800 -0.034 0.000 2.562 129 G HA2 0.296 4.256 3.960 -0.001 0.000 0.275 129 G HA3 0.296 4.256 3.960 -0.001 0.000 0.275 129 G C -1.406 173.379 174.900 -0.192 0.000 1.196 129 G CA -1.195 43.852 45.100 -0.088 0.000 0.908 129 G HN -0.023 nan 8.290 nan 0.000 0.524 130 P HA -0.084 nan 4.420 nan 0.000 0.222 130 P C 1.842 178.886 177.300 -0.427 0.000 1.147 130 P CA 0.481 63.330 63.100 -0.418 0.000 0.790 130 P CB 0.196 31.510 31.700 -0.643 0.000 0.780 131 V N -0.055 119.559 119.914 -0.500 0.000 2.283 131 V HA -0.179 3.941 4.120 -0.001 0.000 0.243 131 V C 2.613 178.540 176.094 -0.279 0.000 1.039 131 V CA 1.707 63.723 62.300 -0.473 0.000 1.016 131 V CB -1.044 30.324 31.823 -0.759 0.000 0.650 131 V HN 0.017 nan 8.190 nan 0.000 0.449 132 M N -0.516 118.959 119.600 -0.208 0.000 2.319 132 M HA -0.006 4.473 4.480 -0.001 0.000 0.265 132 M C 1.679 177.928 176.300 -0.086 0.000 1.068 132 M CA 1.274 56.510 55.300 -0.107 0.000 1.118 132 M CB -0.940 31.637 32.600 -0.038 0.000 1.395 132 M HN 0.190 nan 8.290 nan 0.000 0.435 133 K N 0.137 120.476 120.400 -0.103 0.000 2.417 133 K HA 0.089 4.409 4.320 -0.001 0.000 0.196 133 K C 0.201 176.753 176.600 -0.081 0.000 1.023 133 K CA -0.112 56.126 56.287 -0.082 0.000 1.122 133 K CB -0.541 31.912 32.500 -0.078 0.000 0.850 133 K HN 0.287 nan 8.250 nan 0.000 0.521 134 N N 2.293 120.941 118.700 -0.087 0.000 2.696 134 N HA -0.177 4.563 4.740 -0.001 0.000 0.256 134 N C -0.580 174.905 175.510 -0.042 0.000 1.031 134 N CA 0.561 53.589 53.050 -0.036 0.000 0.730 134 N CB -0.912 37.583 38.487 0.014 0.000 0.894 134 N HN 0.402 nan 8.380 nan 0.000 0.544 135 E N -0.280 119.862 120.200 -0.097 0.000 2.538 135 E HA 0.228 4.577 4.350 -0.001 0.000 0.207 135 E C 0.257 176.812 176.600 -0.076 0.000 1.002 135 E CA -0.180 56.167 56.400 -0.089 0.000 0.952 135 E CB 0.543 30.172 29.700 -0.118 0.000 1.031 135 E HN 0.468 nan 8.360 nan 0.000 0.476 136 I N 1.246 121.782 120.570 -0.058 0.000 2.395 136 I HA 0.022 4.191 4.170 -0.001 0.000 0.289 136 I C 1.272 177.427 176.117 0.063 0.000 1.023 136 I CA -0.307 60.996 61.300 0.005 0.000 1.350 136 I CB 1.589 39.591 38.000 0.003 0.000 1.409 136 I HN -0.117 nan 8.210 nan 0.000 0.507 137 V N 6.098 126.045 119.914 0.055 0.000 2.331 137 V HA 0.037 4.157 4.120 -0.001 0.000 0.242 137 V C 0.366 176.518 176.094 0.096 0.000 1.034 137 V CA 1.306 63.639 62.300 0.055 0.000 1.027 137 V CB -0.339 31.487 31.823 0.006 0.000 0.667 137 V HN 0.906 nan 8.190 nan 0.000 0.457 138 M N -1.099 118.572 119.600 0.119 0.000 2.790 138 M HA 0.513 4.993 4.480 -0.001 0.000 0.272 138 M C -1.296 175.107 176.300 0.170 0.000 1.168 138 M CA -0.759 54.620 55.300 0.132 0.000 0.829 138 M CB 1.649 34.292 32.600 0.072 0.000 1.675 138 M HN 0.136 nan 8.290 nan 0.000 0.505 139 E N 0.149 120.418 120.200 0.114 0.000 2.204 139 E HA 0.503 4.853 4.350 -0.001 0.000 0.276 139 E C -1.186 175.395 176.600 -0.031 0.000 0.974 139 E CA -0.820 55.545 56.400 -0.060 0.000 0.815 139 E CB 1.579 31.153 29.700 -0.210 0.000 1.119 139 E HN 0.606 nan 8.360 nan 0.000 0.393 140 E N 2.229 122.407 120.200 -0.036 0.000 2.371 140 E HA 0.235 4.584 4.350 -0.001 0.000 0.257 140 E C -2.057 174.534 176.600 -0.015 0.000 1.134 140 E CA -1.866 54.545 56.400 0.019 0.000 0.919 140 E CB 0.099 29.835 29.700 0.059 0.000 1.025 140 E HN 0.443 nan 8.360 nan 0.000 0.438 141 P HA 0.097 nan 4.420 nan 0.000 0.269 141 P C -1.202 176.113 177.300 0.027 0.000 1.217 141 P CA 0.238 63.357 63.100 0.032 0.000 0.783 141 P CB 0.543 32.265 31.700 0.037 0.000 0.898 142 A N 0.702 123.570 122.820 0.079 0.000 2.572 142 A HA 0.542 4.862 4.320 -0.001 0.000 0.295 142 A C -1.143 176.546 177.584 0.175 0.000 1.072 142 A CA -0.535 51.551 52.037 0.082 0.000 0.691 142 A CB 1.398 20.413 19.000 0.025 0.000 1.291 142 A HN 0.404 nan 8.150 nan 0.000 0.404 143 E N 1.193 121.482 120.200 0.149 0.000 2.151 143 E HA 0.322 4.672 4.350 -0.001 0.000 0.275 143 E C -1.020 175.719 176.600 0.231 0.000 0.936 143 E CA -0.258 56.264 56.400 0.203 0.000 0.777 143 E CB 2.182 31.972 29.700 0.150 0.000 1.108 143 E HN 0.687 nan 8.360 nan 0.000 0.401 144 E N 1.939 122.303 120.200 0.273 0.000 2.166 144 E HA 0.284 4.634 4.350 -0.001 0.000 0.275 144 E C -1.023 175.648 176.600 0.119 0.000 0.941 144 E CA -0.437 56.089 56.400 0.210 0.000 0.784 144 E CB 1.096 30.963 29.700 0.278 0.000 1.115 144 E HN 0.158 nan 8.360 nan 0.000 0.399 145 T N 4.967 119.572 114.554 0.086 0.000 2.749 145 T HA 0.409 4.759 4.350 -0.001 0.000 0.287 145 T C -0.640 173.899 174.700 -0.268 0.000 0.970 145 T CA -0.481 61.511 62.100 -0.181 0.000 0.980 145 T CB 0.287 69.218 68.868 0.106 0.000 0.924 145 T HN 0.298 nan 8.240 nan 0.000 0.456 146 L N 2.922 123.740 121.223 -0.675 0.000 2.341 146 L HA 0.771 5.111 4.340 -0.001 0.000 0.278 146 L C 0.355 176.927 176.870 -0.498 0.000 1.005 146 L CA -0.406 54.107 54.840 -0.545 0.000 0.818 146 L CB 2.213 43.856 42.059 -0.693 0.000 1.259 146 L HN 0.595 nan 8.230 nan 0.000 0.418 147 T N 1.459 115.894 114.554 -0.198 0.000 2.923 147 T HA 0.791 5.141 4.350 -0.001 0.000 0.311 147 T C -0.877 173.767 174.700 -0.094 0.000 1.183 147 T CA -0.429 61.655 62.100 -0.028 0.000 1.020 147 T CB 1.381 70.373 68.868 0.206 0.000 1.165 147 T HN 0.745 nan 8.240 nan 0.000 0.482 148 A N 3.816 126.584 122.820 -0.087 0.000 2.477 148 A HA 0.638 4.957 4.320 -0.001 0.000 0.246 148 A C 0.121 177.645 177.584 -0.100 0.000 1.078 148 A CA 0.043 51.997 52.037 -0.138 0.000 0.770 148 A CB 0.172 19.101 19.000 -0.119 0.000 1.011 148 A HN 0.591 nan 8.150 nan 0.000 0.494 149 K N 1.878 122.183 120.400 -0.158 0.000 2.616 149 K HA 0.181 4.501 4.320 -0.001 0.000 0.255 149 K C -0.568 175.931 176.600 -0.169 0.000 0.995 149 K CA -0.379 55.831 56.287 -0.128 0.000 0.860 149 K CB 0.767 33.203 32.500 -0.107 0.000 1.264 149 K HN 0.885 nan 8.250 nan 0.000 0.451 150 N N 1.960 120.605 118.700 -0.092 0.000 2.716 150 N HA -0.288 4.451 4.740 -0.001 0.000 0.250 150 N C 0.576 176.038 175.510 -0.081 0.000 1.033 150 N CA 1.016 54.026 53.050 -0.067 0.000 0.727 150 N CB -0.800 37.666 38.487 -0.036 0.000 0.950 150 N HN 1.032 nan 8.380 nan 0.000 0.541 151 G N -2.559 106.186 108.800 -0.091 0.000 2.179 151 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.260 151 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.260 151 G C 0.163 175.007 174.900 -0.093 0.000 0.977 151 G CA 0.480 45.537 45.100 -0.071 0.000 0.641 151 G HN 1.183 nan 8.290 nan 0.000 0.533 152 V N -2.434 117.369 119.914 -0.184 0.000 3.046 152 V HA 0.909 5.028 4.120 -0.001 0.000 0.316 152 V C 0.174 176.081 176.094 -0.312 0.000 1.104 152 V CA -1.537 60.635 62.300 -0.213 0.000 1.006 152 V CB 2.080 33.747 31.823 -0.259 0.000 1.058 152 V HN 0.806 nan 8.190 nan 0.000 0.440 153 L N 2.693 123.747 121.223 -0.282 0.000 2.265 153 L HA 0.682 5.021 4.340 -0.001 0.000 0.288 153 L C -0.382 176.416 176.870 -0.120 0.000 1.058 153 L CA 0.231 54.909 54.840 -0.271 0.000 0.809 153 L CB 1.090 42.902 42.059 -0.411 0.000 1.179 153 L HN 0.645 nan 8.230 nan 0.000 0.429 154 V N 4.836 124.609 119.914 -0.234 0.000 2.417 154 V HA 0.757 4.877 4.120 -0.001 0.000 0.291 154 V C 0.546 176.403 176.094 -0.395 0.000 1.024 154 V CA -0.405 61.693 62.300 -0.337 0.000 0.861 154 V CB 1.296 32.830 31.823 -0.483 0.000 0.985 154 V HN 0.902 nan 8.190 nan 0.000 0.436 155 G N 3.345 111.953 108.800 -0.321 0.000 2.415 155 G HA2 0.725 4.685 3.960 -0.001 0.000 0.327 155 G HA3 0.725 4.685 3.960 -0.001 0.000 0.327 155 G C -1.306 173.290 174.900 -0.507 0.000 1.182 155 G CA -0.377 44.566 45.100 -0.262 0.000 0.924 155 G HN 0.432 nan 8.290 nan 0.000 0.470 156 F N 0.760 120.746 119.950 0.061 0.000 2.482 156 F HA 0.568 5.095 4.527 -0.000 0.000 0.331 156 F C 0.164 176.001 175.800 0.061 0.000 1.115 156 F CA -0.885 57.155 58.000 0.066 0.000 0.955 156 F CB 2.439 41.484 39.000 0.075 0.000 1.136 156 F HN 0.519 nan 8.300 nan 0.000 0.452 157 C N 5.667 125.089 119.300 0.203 0.000 2.679 157 C HA 0.513 4.972 4.460 -0.001 0.000 0.354 157 C C -2.822 172.187 174.990 0.031 0.000 1.067 157 C CA -2.020 57.060 59.018 0.104 0.000 1.317 157 C CB 0.641 28.403 27.740 0.036 0.000 1.843 157 C HN 0.531 nan 8.230 nan 0.000 0.459 158 P HA 0.239 nan 4.420 nan 0.000 0.268 158 P C -0.955 176.276 177.300 -0.115 0.000 1.204 158 P CA 0.388 63.403 63.100 -0.142 0.000 0.768 158 P CB 0.451 32.053 31.700 -0.163 0.000 0.842 159 K N 2.123 122.449 120.400 -0.124 0.000 2.323 159 K HA 0.693 5.013 4.320 -0.001 0.000 0.259 159 K C -0.703 175.826 176.600 -0.118 0.000 0.947 159 K CA -0.672 55.523 56.287 -0.153 0.000 0.819 159 K CB 2.385 34.832 32.500 -0.088 0.000 1.109 159 K HN 0.383 nan 8.250 nan 0.000 0.429 160 A N 3.917 126.621 122.820 -0.194 0.000 2.304 160 A HA 0.628 4.947 4.320 -0.001 0.000 0.314 160 A C -1.401 176.166 177.584 -0.028 0.000 1.187 160 A CA -0.630 51.427 52.037 0.033 0.000 0.810 160 A CB 0.336 19.364 19.000 0.047 0.000 1.183 160 A HN 0.593 nan 8.150 nan 0.000 0.487 161 Y N 2.022 122.555 120.300 0.387 0.000 2.331 161 Y HA 0.460 5.010 4.550 -0.001 0.000 0.338 161 Y C 0.091 176.089 175.900 0.163 0.000 0.976 161 Y CA -0.747 57.531 58.100 0.296 0.000 1.137 161 Y CB 1.673 40.343 38.460 0.350 0.000 1.172 161 Y HN 0.652 nan 8.280 nan 0.000 0.478 162 L N 4.979 126.234 121.223 0.053 0.000 2.367 162 L HA 0.362 4.701 4.340 -0.001 0.000 0.275 162 L C -0.856 175.942 176.870 -0.120 0.000 1.129 162 L CA 0.121 54.741 54.840 -0.367 0.000 0.839 162 L CB 0.071 41.922 42.059 -0.345 0.000 1.133 162 L HN 0.558 nan 8.230 nan 0.000 0.453 163 L N 4.939 126.066 121.223 -0.159 0.000 2.387 163 L HA 0.378 4.718 4.340 -0.001 0.000 0.266 163 L C 1.321 178.145 176.870 -0.077 0.000 1.059 163 L CA -0.804 53.992 54.840 -0.073 0.000 0.801 163 L CB 0.806 42.834 42.059 -0.051 0.000 1.223 163 L HN 0.648 nan 8.230 nan 0.000 0.456 164 K N 0.495 120.863 120.400 -0.054 0.000 2.280 164 K HA -0.151 4.169 4.320 -0.001 0.000 0.202 164 K C 0.915 177.490 176.600 -0.042 0.000 1.047 164 K CA 1.337 57.597 56.287 -0.045 0.000 0.942 164 K CB -0.080 32.396 32.500 -0.040 0.000 0.739 164 K HN 0.659 nan 8.250 nan 0.000 0.457 165 D N -1.017 119.359 120.400 -0.040 0.000 2.340 165 D HA 0.019 4.659 4.640 -0.001 0.000 0.220 165 D C 1.087 177.373 176.300 -0.024 0.000 1.039 165 D CA 0.719 54.704 54.000 -0.026 0.000 0.866 165 D CB 0.302 41.093 40.800 -0.016 0.000 0.913 165 D HN 0.220 nan 8.370 nan 0.000 0.523 166 G N -0.033 108.735 108.800 -0.052 0.000 2.195 166 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.246 166 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.246 166 G C 0.472 175.328 174.900 -0.074 0.000 0.984 166 G CA 0.450 45.513 45.100 -0.062 0.000 0.633 166 G HN 0.826 nan 8.290 nan 0.000 0.525 167 S N -0.699 114.975 115.700 -0.044 0.000 2.681 167 S HA 0.789 5.258 4.470 -0.001 0.000 0.270 167 S C -0.217 174.354 174.600 -0.048 0.000 1.209 167 S CA -0.654 57.573 58.200 0.045 0.000 0.988 167 S CB 1.492 64.752 63.200 0.100 0.000 1.006 167 S HN 0.432 nan 8.310 nan 0.000 0.558 168 Y N -0.455 119.946 120.300 0.169 0.000 2.446 168 Y HA 0.581 5.130 4.550 -0.001 0.000 0.338 168 Y C -0.673 175.427 175.900 0.334 0.000 1.055 168 Y CA -0.754 57.487 58.100 0.235 0.000 1.101 168 Y CB 1.535 40.115 38.460 0.200 0.000 1.221 168 Y HN 0.784 nan 8.280 nan 0.000 0.460 169 Y N 4.136 124.669 120.300 0.388 0.000 2.361 169 Y HA 0.484 5.034 4.550 -0.001 0.000 0.337 169 Y C -1.564 174.628 175.900 0.486 0.000 0.965 169 Y CA -1.657 56.625 58.100 0.304 0.000 1.091 169 Y CB 0.754 39.329 38.460 0.190 0.000 1.182 169 Y HN 0.536 nan 8.280 nan 0.000 0.450 170 Y N 3.014 123.303 120.300 -0.018 0.000 2.549 170 Y HA 1.019 5.569 4.550 -0.001 0.000 0.339 170 Y C -0.425 175.437 175.900 -0.064 0.000 1.053 170 Y CA -1.514 56.603 58.100 0.028 0.000 1.105 170 Y CB 1.719 40.172 38.460 -0.010 0.000 1.258 170 Y HN 0.810 nan 8.280 nan 0.000 0.478 171 G N 0.524 109.417 108.800 0.156 0.000 2.660 171 G HA2 0.420 4.380 3.960 -0.001 0.000 0.294 171 G HA3 0.420 4.380 3.960 -0.001 0.000 0.294 171 G C -2.201 172.627 174.900 -0.119 0.000 1.369 171 G CA -1.076 43.946 45.100 -0.131 0.000 0.912 171 G HN 0.812 nan 8.290 nan 0.000 0.479 172 H N 0.842 119.858 119.070 -0.090 0.000 2.504 172 H HA 0.369 4.924 4.556 -0.001 0.000 0.322 172 H C -0.413 174.872 175.328 -0.071 0.000 1.055 172 H CA -0.313 55.719 56.048 -0.026 0.000 1.231 172 H CB 2.046 31.818 29.762 0.018 0.000 1.417 172 H HN 0.422 nan 8.280 nan 0.000 0.472 173 M N 2.975 122.606 119.600 0.052 0.000 2.300 173 M HA 0.279 4.758 4.480 -0.001 0.000 0.348 173 M C -0.965 175.377 176.300 0.071 0.000 1.151 173 M CA -0.200 55.103 55.300 0.006 0.000 1.046 173 M CB 0.910 33.480 32.600 -0.049 0.000 1.647 173 M HN 0.374 nan 8.290 nan 0.000 0.451 174 T N 3.295 117.867 114.554 0.029 0.000 2.841 174 T HA 0.543 4.893 4.350 -0.001 0.000 0.285 174 T C -0.996 173.653 174.700 -0.085 0.000 0.991 174 T CA -0.561 61.542 62.100 0.005 0.000 0.966 174 T CB 1.647 70.582 68.868 0.111 0.000 0.962 174 T HN 0.686 nan 8.240 nan 0.000 0.438 175 T N 3.101 117.560 114.554 -0.159 0.000 2.861 175 T HA 0.586 4.935 4.350 -0.001 0.000 0.287 175 T C -1.042 173.592 174.700 -0.111 0.000 1.003 175 T CA -0.574 61.373 62.100 -0.253 0.000 0.977 175 T CB 0.702 69.212 68.868 -0.596 0.000 0.996 175 T HN 0.280 nan 8.240 nan 0.000 0.448 176 F N 2.721 122.476 119.950 -0.325 0.000 2.410 176 F HA 0.510 5.036 4.527 -0.001 0.000 0.349 176 F C -0.354 175.342 175.800 -0.173 0.000 1.117 176 F CA -1.766 56.124 58.000 -0.183 0.000 1.104 176 F CB 0.558 39.527 39.000 -0.052 0.000 1.122 176 F HN 0.496 nan 8.300 nan 0.000 0.483 177 Y N 2.731 123.233 120.300 0.337 0.000 2.352 177 Y HA 0.592 5.142 4.550 -0.001 0.000 0.339 177 Y C 0.223 176.377 175.900 0.424 0.000 0.992 177 Y CA -0.886 57.508 58.100 0.490 0.000 1.100 177 Y CB 1.641 40.446 38.460 0.575 0.000 1.192 177 Y HN 0.422 nan 8.280 nan 0.000 0.458 178 R N 2.125 122.993 120.500 0.613 0.000 2.502 178 R HA 0.389 4.729 4.340 -0.001 0.000 0.298 178 R C -0.828 175.696 176.300 0.374 0.000 1.018 178 R CA -0.448 55.918 56.100 0.443 0.000 0.899 178 R CB 1.511 31.980 30.300 0.283 0.000 1.181 178 R HN 0.764 nan 8.270 nan 0.000 0.444 179 S N 2.458 118.291 115.700 0.223 0.000 2.562 179 S HA 0.073 4.542 4.470 -0.001 0.000 0.281 179 S C 0.687 175.324 174.600 0.062 0.000 1.333 179 S CA 0.083 58.272 58.200 -0.019 0.000 1.052 179 S CB 0.776 63.746 63.200 -0.383 0.000 0.884 179 S HN 0.688 nan 8.310 nan 0.000 0.506 180 K N 2.051 122.479 120.400 0.047 0.000 2.404 180 K HA 0.090 4.409 4.320 -0.001 0.000 0.194 180 K C 0.134 176.738 176.600 0.007 0.000 1.023 180 K CA 0.063 56.368 56.287 0.030 0.000 1.094 180 K CB 0.150 32.661 32.500 0.019 0.000 0.841 180 K HN 0.441 nan 8.250 nan 0.000 0.523 181 K N 1.858 122.249 120.400 -0.015 0.000 2.250 181 K HA 0.107 4.427 4.320 -0.001 0.000 0.285 181 K C -0.701 175.898 176.600 -0.002 0.000 1.097 181 K CA -0.109 56.169 56.287 -0.015 0.000 0.913 181 K CB 0.662 33.141 32.500 -0.035 0.000 1.179 181 K HN -0.180 nan 8.250 nan 0.000 0.462 182 S N 2.865 118.571 115.700 0.010 0.000 2.563 182 S HA 0.153 4.623 4.470 -0.001 0.000 0.294 182 S C 1.193 175.804 174.600 0.018 0.000 1.279 182 S CA 0.915 59.126 58.200 0.018 0.000 1.069 182 S CB 0.570 63.780 63.200 0.016 0.000 0.828 182 S HN 0.958 nan 8.310 nan 0.000 0.497 183 G N 2.312 111.128 108.800 0.027 0.000 2.184 183 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.264 183 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.264 183 G C 0.106 175.024 174.900 0.031 0.000 0.975 183 G CA 0.411 45.526 45.100 0.025 0.000 0.642 183 G HN 0.755 nan 8.290 nan 0.000 0.536 184 Q N 1.394 121.216 119.800 0.036 0.000 2.263 184 Q HA 0.326 4.666 4.340 -0.001 0.000 0.289 184 Q C -1.838 174.225 176.000 0.105 0.000 1.061 184 Q CA -0.974 54.855 55.803 0.043 0.000 0.927 184 Q CB 0.418 29.149 28.738 -0.012 0.000 1.154 184 Q HN 0.300 nan 8.270 nan 0.000 0.378 185 P HA 0.020 nan 4.420 nan 0.000 0.269 185 P C -0.879 176.457 177.300 0.060 0.000 1.209 185 P CA 0.094 63.218 63.100 0.041 0.000 0.776 185 P CB 0.503 32.206 31.700 0.006 0.000 0.876 186 L N 4.146 125.329 121.223 -0.067 0.000 2.395 186 L HA 0.386 4.725 4.340 -0.001 0.000 0.269 186 L C -1.477 175.278 176.870 -0.192 0.000 1.133 186 L CA -1.793 52.883 54.840 -0.275 0.000 0.812 186 L CB 0.094 41.968 42.059 -0.307 0.000 1.125 186 L HN 0.350 nan 8.230 nan 0.000 0.452 187 P HA 0.164 nan 4.420 nan 0.000 0.276 187 P C -0.198 177.070 177.300 -0.053 0.000 1.261 187 P CA -0.407 62.615 63.100 -0.131 0.000 0.800 187 P CB 0.565 32.180 31.700 -0.142 0.000 1.066 188 G N -0.226 108.576 108.800 0.004 0.000 2.634 188 G HA2 0.223 4.182 3.960 -0.001 0.000 0.255 188 G HA3 0.223 4.182 3.960 -0.001 0.000 0.255 188 G C -0.745 174.259 174.900 0.174 0.000 1.205 188 G CA -0.634 44.511 45.100 0.073 0.000 0.884 188 G HN 0.466 nan 8.290 nan 0.000 0.549 189 F N 2.870 122.821 119.950 0.001 0.000 2.612 189 F HA 0.259 4.786 4.527 -0.001 0.000 0.389 189 F C 0.963 176.745 175.800 -0.030 0.000 1.055 189 F CA 0.617 58.572 58.000 -0.074 0.000 1.232 189 F CB 0.191 39.130 39.000 -0.102 0.000 1.044 189 F HN 0.727 nan 8.300 nan 0.000 0.560 190 H N 3.669 122.144 119.070 -0.992 0.000 2.883 190 H HA 0.442 4.997 4.556 -0.001 0.000 0.277 190 H C -1.969 172.644 175.328 -1.191 0.000 1.451 190 H CA -1.236 54.306 56.048 -0.842 0.000 1.157 190 H CB 0.616 30.196 29.762 -0.303 0.000 1.851 190 H HN 0.481 nan 8.280 nan 0.000 0.566 191 F N -0.177 119.441 119.950 -0.554 0.000 2.593 191 F HA 0.650 5.176 4.527 -0.001 0.000 0.320 191 F C -0.051 175.473 175.800 -0.460 0.000 1.060 191 F CA -0.869 56.764 58.000 -0.612 0.000 0.940 191 F CB 2.233 40.739 39.000 -0.822 0.000 1.268 191 F HN 0.300 nan 8.300 nan 0.000 0.475 192 I N 2.200 122.709 120.570 -0.102 0.000 2.466 192 I HA 0.313 4.483 4.170 -0.001 0.000 0.289 192 I C -0.918 175.147 176.117 -0.087 0.000 1.026 192 I CA -0.953 60.264 61.300 -0.139 0.000 1.078 192 I CB 2.076 39.934 38.000 -0.236 0.000 1.249 192 I HN 0.557 nan 8.210 nan 0.000 0.429 193 K N 5.507 125.908 120.400 0.002 0.000 2.172 193 K HA 0.549 4.869 4.320 -0.001 0.000 0.276 193 K C -0.918 175.584 176.600 -0.163 0.000 1.013 193 K CA -0.571 55.731 56.287 0.025 0.000 0.913 193 K CB 1.293 33.835 32.500 0.070 0.000 1.055 193 K HN 0.539 nan 8.250 nan 0.000 0.461 194 H N 1.799 120.921 119.070 0.087 0.000 2.690 194 H HA 0.370 4.926 4.556 -0.001 0.000 0.368 194 H C -0.968 174.396 175.328 0.059 0.000 1.150 194 H CA -0.927 55.170 56.048 0.083 0.000 1.174 194 H CB 2.467 32.264 29.762 0.059 0.000 1.684 194 H HN 0.560 nan 8.280 nan 0.000 0.538 195 R N 2.942 123.554 120.500 0.187 0.000 2.500 195 R HA 0.327 4.667 4.340 -0.001 0.000 0.299 195 R C -1.743 174.547 176.300 -0.016 0.000 1.038 195 R CA -0.635 55.504 56.100 0.066 0.000 0.903 195 R CB 1.275 31.594 30.300 0.032 0.000 1.177 195 R HN 0.549 nan 8.270 nan 0.000 0.455 196 L N 5.352 126.564 121.223 -0.018 0.000 2.313 196 L HA 0.603 4.943 4.340 -0.001 0.000 0.283 196 L C -1.409 175.421 176.870 -0.066 0.000 1.013 196 L CA -0.762 54.045 54.840 -0.054 0.000 0.816 196 L CB 1.826 43.882 42.059 -0.006 0.000 1.236 196 L HN 0.365 nan 8.230 nan 0.000 0.419 197 V N 4.563 124.409 119.914 -0.114 0.000 2.588 197 V HA 0.343 4.463 4.120 -0.001 0.000 0.304 197 V C -0.509 175.547 176.094 -0.064 0.000 1.042 197 V CA -0.920 61.330 62.300 -0.083 0.000 0.877 197 V CB 2.026 33.775 31.823 -0.123 0.000 0.996 197 V HN 0.635 nan 8.190 nan 0.000 0.425 198 K N 2.534 122.925 120.400 -0.015 0.000 2.262 198 K HA 0.211 4.531 4.320 -0.001 0.000 0.288 198 K C 1.127 177.703 176.600 -0.040 0.000 1.090 198 K CA 0.088 56.365 56.287 -0.017 0.000 0.918 198 K CB 0.744 33.260 32.500 0.026 0.000 1.139 198 K HN 0.915 nan 8.250 nan 0.000 0.462 199 T N 0.075 114.592 114.554 -0.062 0.000 3.023 199 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 199 T C 0.551 175.220 174.700 -0.052 0.000 1.093 199 T CA 0.461 62.528 62.100 -0.056 0.000 1.129 199 T CB -0.082 68.750 68.868 -0.060 0.000 0.899 199 T HN 0.548 nan 8.240 nan 0.000 0.491 200 K N 0.152 120.513 120.400 -0.064 0.000 2.550 200 K HA 0.576 4.896 4.320 -0.001 0.000 0.252 200 K C -2.285 174.260 176.600 -0.092 0.000 0.943 200 K CA -0.924 55.322 56.287 -0.069 0.000 0.806 200 K CB 2.575 35.038 32.500 -0.063 0.000 1.289 200 K HN -0.032 nan 8.250 nan 0.000 0.435 201 V N 3.109 122.965 119.914 -0.097 0.000 2.525 201 V HA 0.304 4.424 4.120 -0.001 0.000 0.299 201 V C -0.535 175.464 176.094 -0.158 0.000 1.034 201 V CA -0.844 61.378 62.300 -0.130 0.000 0.863 201 V CB 1.602 33.360 31.823 -0.108 0.000 0.999 201 V HN 0.808 nan 8.190 nan 0.000 0.423 202 E N 4.550 124.652 120.200 -0.163 0.000 2.343 202 E HA 0.347 4.696 4.350 -0.001 0.000 0.269 202 E C -2.469 173.984 176.600 -0.245 0.000 1.047 202 E CA -1.855 54.449 56.400 -0.161 0.000 0.874 202 E CB 1.138 30.770 29.700 -0.113 0.000 1.033 202 E HN 0.383 nan 8.360 nan 0.000 0.409 203 P HA -0.023 nan 4.420 nan 0.000 0.265 203 P C 0.619 177.744 177.300 -0.291 0.000 1.187 203 P CA 0.912 63.844 63.100 -0.281 0.000 0.766 203 P CB 0.336 31.924 31.700 -0.187 0.000 0.820 204 G N 2.198 110.758 108.800 -0.401 0.000 2.162 204 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 204 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 204 G C 0.515 175.306 174.900 -0.181 0.000 0.976 204 G CA 0.020 44.949 45.100 -0.284 0.000 0.655 204 G HN 0.517 nan 8.290 nan 0.000 0.533 205 F N -1.080 118.778 119.950 -0.152 0.000 3.100 205 F HA -0.287 4.240 4.527 -0.001 0.000 0.283 205 F C 1.865 177.628 175.800 -0.062 0.000 0.900 205 F CA 1.557 59.444 58.000 -0.189 0.000 1.010 205 F CB -1.595 37.292 39.000 -0.189 0.000 1.029 205 F HN 0.418 nan 8.300 nan 0.000 0.637 206 K N -0.554 119.858 120.400 0.021 0.000 2.148 206 K HA 0.069 4.389 4.320 -0.001 0.000 0.204 206 K C 0.725 177.357 176.600 0.054 0.000 1.050 206 K CA 1.138 57.438 56.287 0.022 0.000 0.942 206 K CB 0.119 32.598 32.500 -0.035 0.000 0.724 206 K HN 0.380 nan 8.250 nan 0.000 0.446 207 M N 0.386 119.989 119.600 0.004 0.000 2.433 207 M HA 0.279 4.758 4.480 -0.001 0.000 0.290 207 M C -1.691 174.541 176.300 -0.113 0.000 1.173 207 M CA -0.708 54.583 55.300 -0.016 0.000 0.905 207 M CB 3.085 35.667 32.600 -0.029 0.000 1.692 207 M HN -0.315 nan 8.290 nan 0.000 0.462 208 V N 1.788 121.590 119.914 -0.186 0.000 2.760 208 V HA 0.466 4.585 4.120 -0.001 0.000 0.309 208 V C -0.973 175.000 176.094 -0.200 0.000 1.077 208 V CA -0.832 61.294 62.300 -0.289 0.000 0.910 208 V CB 2.381 33.784 31.823 -0.700 0.000 1.008 208 V HN 0.788 nan 8.190 nan 0.000 0.424 209 E N 3.569 123.679 120.200 -0.150 0.000 2.158 209 E HA 0.606 4.955 4.350 -0.001 0.000 0.271 209 E C -0.989 175.544 176.600 -0.112 0.000 0.911 209 E CA -0.583 55.746 56.400 -0.118 0.000 0.767 209 E CB 2.029 31.678 29.700 -0.085 0.000 1.120 209 E HN 0.781 nan 8.360 nan 0.000 0.405 210 Q N 0.836 120.563 119.800 -0.121 0.000 2.389 210 Q HA 0.809 5.149 4.340 -0.001 0.000 0.277 210 Q C -1.540 174.345 176.000 -0.192 0.000 1.082 210 Q CA -1.235 54.499 55.803 -0.115 0.000 0.810 210 Q CB 2.136 30.849 28.738 -0.042 0.000 1.374 210 Q HN 0.415 nan 8.270 nan 0.000 0.422 211 A N 1.453 124.147 122.820 -0.209 0.000 2.365 211 A HA 0.655 4.974 4.320 -0.001 0.000 0.318 211 A C -1.274 176.131 177.584 -0.298 0.000 1.091 211 A CA -0.610 51.260 52.037 -0.278 0.000 0.763 211 A CB 1.948 20.794 19.000 -0.255 0.000 1.248 211 A HN 0.759 nan 8.150 nan 0.000 0.442 212 E N 1.394 121.437 120.200 -0.262 0.000 2.234 212 E HA 0.517 4.867 4.350 -0.001 0.000 0.266 212 E C -1.831 174.938 176.600 0.281 0.000 0.877 212 E CA -0.441 55.935 56.400 -0.040 0.000 0.758 212 E CB 1.224 30.978 29.700 0.089 0.000 1.170 212 E HN 0.566 nan 8.360 nan 0.000 0.415 213 Y N 0.678 121.062 120.300 0.139 0.000 2.377 213 Y HA 0.675 5.225 4.550 -0.001 0.000 0.339 213 Y C 0.108 176.086 175.900 0.129 0.000 1.011 213 Y CA -1.475 56.710 58.100 0.141 0.000 1.093 213 Y CB 2.020 40.531 38.460 0.085 0.000 1.201 213 Y HN 0.526 nan 8.280 nan 0.000 0.455 214 A N 1.841 124.817 122.820 0.260 0.000 2.459 214 A HA 0.818 5.138 4.320 -0.001 0.000 0.296 214 A C -0.964 176.615 177.584 -0.008 0.000 1.039 214 A CA -0.621 51.444 52.037 0.047 0.000 0.698 214 A CB 1.280 20.300 19.000 0.034 0.000 1.261 214 A HN 0.600 nan 8.150 nan 0.000 0.405 215 T N 1.585 116.088 114.554 -0.085 0.000 2.928 215 T HA 0.655 5.005 4.350 -0.001 0.000 0.296 215 T C 0.032 174.658 174.700 -0.124 0.000 1.000 215 T CA 0.120 62.167 62.100 -0.090 0.000 0.989 215 T CB 1.591 70.440 68.868 -0.033 0.000 1.005 215 T HN 1.408 nan 8.240 nan 0.000 0.442 216 A N 3.227 125.851 122.820 -0.327 0.000 2.354 216 A HA 0.737 5.056 4.320 -0.001 0.000 0.269 216 A C -0.155 177.383 177.584 -0.077 0.000 1.109 216 A CA -0.146 51.668 52.037 -0.371 0.000 0.800 216 A CB -0.167 18.149 19.000 -1.140 0.000 1.045 216 A HN 1.119 nan 8.150 nan 0.000 0.489 217 H N -1.791 117.270 119.070 -0.015 0.000 3.017 217 H HA 0.673 5.228 4.556 -0.001 0.000 0.346 217 H C -0.575 174.872 175.328 0.198 0.000 1.286 217 H CA -0.524 55.551 56.048 0.044 0.000 1.120 217 H CB 0.740 30.508 29.762 0.010 0.000 1.860 217 H HN 0.762 nan 8.280 nan 0.000 0.542 218 V N -1.978 118.091 119.914 0.257 0.000 3.369 218 V HA 0.468 4.588 4.120 -0.001 0.000 0.301 218 V C 0.320 176.631 176.094 0.362 0.000 1.184 218 V CA -0.918 61.573 62.300 0.319 0.000 1.013 218 V CB 1.417 33.379 31.823 0.232 0.000 1.230 218 V HN 1.046 nan 8.190 nan 0.000 0.464 219 C N 2.076 121.576 119.300 0.332 0.000 2.576 219 C HA 0.454 4.914 4.460 -0.001 0.000 0.401 219 C C 1.264 176.329 174.990 0.126 0.000 1.314 219 C CA 0.437 59.571 59.018 0.193 0.000 1.855 219 C CB -1.001 26.868 27.740 0.215 0.000 2.537 219 C HN 1.089 nan 8.230 nan 0.000 0.578 220 D N 4.224 124.665 120.400 0.069 0.000 2.349 220 D HA 0.049 4.689 4.640 -0.001 0.000 0.214 220 D C 0.394 176.707 176.300 0.022 0.000 1.063 220 D CA -0.204 53.820 54.000 0.039 0.000 0.847 220 D CB -0.207 40.599 40.800 0.011 0.000 0.933 220 D HN 0.345 nan 8.370 nan 0.000 0.513 221 L N 2.579 123.814 121.223 0.021 0.000 2.485 221 L HA 0.239 4.579 4.340 -0.001 0.000 0.275 221 L C -1.491 175.393 176.870 0.023 0.000 1.207 221 L CA -1.390 53.458 54.840 0.014 0.000 0.855 221 L CB -0.343 41.724 42.059 0.013 0.000 1.114 221 L HN 0.028 nan 8.230 nan 0.000 0.485 222 P HA 0.182 nan 4.420 nan 0.000 0.273 222 P C -1.190 176.120 177.300 0.018 0.000 1.250 222 P CA -0.438 62.671 63.100 0.015 0.000 0.793 222 P CB 0.666 32.371 31.700 0.009 0.000 1.011 223 K N 0.560 120.970 120.400 0.016 0.000 2.259 223 K HA 0.538 4.858 4.320 -0.001 0.000 0.249 223 K C -1.607 174.998 176.600 0.009 0.000 0.942 223 K CA -1.412 54.884 56.287 0.015 0.000 0.816 223 K CB 0.404 32.915 32.500 0.017 0.000 1.155 223 K HN 0.491 nan 8.250 nan 0.000 0.428 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.102 63.100 0.003 0.000 0.800 224 P CB 0.000 31.701 31.700 0.001 0.000 0.726