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 2wmp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.374 177.584 -0.350 0.000 1.274 1 A CA 0.000 51.781 52.037 -0.426 0.000 0.836 1 A CB 0.000 18.356 19.000 -1.074 0.000 0.831 2 V N 3.708 123.431 119.914 -0.318 0.000 2.368 2 V HA 0.531 4.652 4.120 0.002 0.000 0.266 2 V C 0.538 176.582 176.094 -0.083 0.000 1.045 2 V CA 0.309 62.509 62.300 -0.166 0.000 0.899 2 V CB 0.615 32.377 31.823 -0.102 0.000 1.006 2 V HN 0.713 nan 8.190 nan 0.000 0.470 3 S N 5.850 121.516 115.700 -0.058 0.000 2.690 3 S HA 0.844 5.314 4.470 0.002 0.000 0.291 3 S C -0.772 173.828 174.600 -0.000 0.000 1.138 3 S CA -0.767 57.416 58.200 -0.027 0.000 1.013 3 S CB 2.122 65.305 63.200 -0.029 0.000 1.053 3 S HN 0.413 nan 8.310 nan 0.000 0.539 4 L N 0.959 122.189 121.223 0.012 0.000 2.319 4 L HA 0.530 4.871 4.340 0.002 0.000 0.267 4 L C 0.343 177.218 176.870 0.008 0.000 1.011 4 L CA -0.374 54.480 54.840 0.024 0.000 0.818 4 L CB 1.703 43.796 42.059 0.056 0.000 1.316 4 L HN 0.931 nan 8.230 nan 0.000 0.432 5 D N 1.024 121.422 120.400 -0.003 0.000 2.340 5 D HA 0.038 4.679 4.640 0.002 0.000 0.220 5 D C 0.127 176.429 176.300 0.003 0.000 1.039 5 D CA 0.147 54.145 54.000 -0.004 0.000 0.866 5 D CB 0.264 41.057 40.800 -0.012 0.000 0.913 5 D HN 0.496 nan 8.370 nan 0.000 0.523 6 R N -1.474 119.029 120.500 0.005 0.000 2.747 6 R HA 0.344 4.685 4.340 0.002 0.000 0.272 6 R C 0.083 176.400 176.300 0.028 0.000 1.032 6 R CA -0.340 55.770 56.100 0.017 0.000 0.896 6 R CB -0.285 30.020 30.300 0.008 0.000 1.253 6 R HN -0.092 nan 8.270 nan 0.000 0.461 7 T N -2.531 112.048 114.554 0.041 0.000 3.022 7 T HA 0.224 4.575 4.350 0.002 0.000 0.250 7 T C 0.591 175.327 174.700 0.060 0.000 1.060 7 T CA -0.140 61.992 62.100 0.054 0.000 1.013 7 T CB 0.008 68.913 68.868 0.062 0.000 0.982 7 T HN 0.701 nan 8.240 nan 0.000 0.508 8 R N -0.114 120.419 120.500 0.054 0.000 2.734 8 R HA 0.784 5.125 4.340 0.002 0.000 0.271 8 R C -2.192 174.122 176.300 0.024 0.000 1.021 8 R CA -1.033 55.094 56.100 0.044 0.000 0.893 8 R CB 1.182 31.582 30.300 0.167 0.000 1.244 8 R HN 0.092 nan 8.270 nan 0.000 0.464 9 A N 1.429 124.244 122.820 -0.009 0.000 2.374 9 A HA 0.595 4.916 4.320 0.002 0.000 0.305 9 A C -1.153 176.496 177.584 0.109 0.000 1.053 9 A CA -0.756 51.285 52.037 0.006 0.000 0.726 9 A CB 2.124 21.086 19.000 -0.063 0.000 1.229 9 A HN 0.362 nan 8.150 nan 0.000 0.431 10 V N 2.546 122.534 119.914 0.124 0.000 2.370 10 V HA 0.350 4.471 4.120 0.002 0.000 0.283 10 V C -0.789 175.393 176.094 0.146 0.000 1.023 10 V CA -0.175 62.242 62.300 0.194 0.000 0.857 10 V CB 1.016 32.902 31.823 0.104 0.000 0.985 10 V HN 0.777 nan 8.190 nan 0.000 0.443 11 F N 4.566 124.568 119.950 0.087 0.000 2.313 11 F HA 0.374 4.905 4.527 0.007 0.000 0.369 11 F C 0.580 176.387 175.800 0.013 0.000 1.109 11 F CA -0.689 57.354 58.000 0.070 0.000 1.132 11 F CB 0.670 39.762 39.000 0.153 0.000 1.291 11 F HN 0.574 nan 8.300 nan 0.000 0.496 12 D N 4.535 124.910 120.400 -0.042 0.000 2.363 12 D HA 0.042 4.683 4.640 0.002 0.000 0.263 12 D C 1.391 177.770 176.300 0.132 0.000 1.258 12 D CA 0.348 54.345 54.000 -0.006 0.000 0.907 12 D CB 1.582 42.337 40.800 -0.075 0.000 1.107 12 D HN 0.780 nan 8.370 nan 0.000 0.495 13 G N 2.695 111.552 108.800 0.095 0.000 2.527 13 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 13 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 13 G C 1.421 176.439 174.900 0.196 0.000 1.117 13 G CA 0.960 46.170 45.100 0.183 0.000 0.759 13 G HN 0.558 nan 8.290 nan 0.000 0.556 14 S N -0.402 115.357 115.700 0.099 0.000 2.461 14 S HA 0.094 4.565 4.470 0.002 0.000 0.228 14 S C 0.827 175.475 174.600 0.081 0.000 1.005 14 S CA 0.230 58.475 58.200 0.074 0.000 0.942 14 S CB 0.186 63.406 63.200 0.033 0.000 0.776 14 S HN 0.294 nan 8.310 nan 0.000 0.514 15 E N 0.752 120.996 120.200 0.074 0.000 2.280 15 E HA 0.514 4.865 4.350 0.002 0.000 0.264 15 E C 1.067 177.768 176.600 0.168 0.000 1.064 15 E CA 0.047 56.467 56.400 0.033 0.000 0.900 15 E CB 0.948 30.567 29.700 -0.135 0.000 1.123 15 E HN 0.324 nan 8.360 nan 0.000 0.418 16 K N 0.204 120.680 120.400 0.128 0.000 2.242 16 K HA 0.064 4.385 4.320 0.002 0.000 0.200 16 K C 1.161 177.945 176.600 0.307 0.000 1.050 16 K CA 1.350 57.757 56.287 0.199 0.000 0.981 16 K CB 0.039 32.603 32.500 0.107 0.000 0.795 16 K HN 0.567 nan 8.250 nan 0.000 0.477 17 S N -1.500 114.283 115.700 0.139 0.000 2.643 17 S HA 0.746 5.217 4.470 0.002 0.000 0.270 17 S C -0.629 173.867 174.600 -0.173 0.000 1.166 17 S CA -0.199 58.072 58.200 0.119 0.000 0.815 17 S CB 0.971 64.241 63.200 0.116 0.000 1.139 17 S HN 0.891 nan 8.310 nan 0.000 0.472 18 M N -0.209 119.305 119.600 -0.143 0.000 2.721 18 M HA 0.772 5.253 4.480 0.002 0.000 0.271 18 M C -1.300 174.944 176.300 -0.093 0.000 1.259 18 M CA -0.666 54.518 55.300 -0.194 0.000 0.835 18 M CB 1.631 34.016 32.600 -0.358 0.000 1.689 18 M HN 0.930 nan 8.290 nan 0.000 0.470 19 T N -0.168 114.328 114.554 -0.097 0.000 2.916 19 T HA 0.834 5.185 4.350 0.002 0.000 0.292 19 T C -1.218 173.414 174.700 -0.113 0.000 1.055 19 T CA -0.777 61.273 62.100 -0.083 0.000 1.009 19 T CB 1.890 70.727 68.868 -0.052 0.000 1.118 19 T HN 0.549 nan 8.240 nan 0.000 0.497 20 L N 1.736 122.878 121.223 -0.134 0.000 2.386 20 L HA 0.536 4.877 4.340 0.002 0.000 0.271 20 L C -0.734 176.082 176.870 -0.090 0.000 0.993 20 L CA -0.543 54.203 54.840 -0.157 0.000 0.819 20 L CB 1.919 43.788 42.059 -0.318 0.000 1.294 20 L HN 0.702 nan 8.230 nan 0.000 0.414 21 D N 3.245 123.609 120.400 -0.059 0.000 2.256 21 D HA 0.590 5.231 4.640 0.002 0.000 0.250 21 D C -0.072 176.220 176.300 -0.014 0.000 1.093 21 D CA 0.055 54.039 54.000 -0.028 0.000 0.882 21 D CB 1.621 42.409 40.800 -0.019 0.000 1.185 21 D HN 0.472 nan 8.370 nan 0.000 0.437 22 I N -1.929 118.643 120.570 0.004 0.000 2.957 22 I HA 0.738 4.909 4.170 0.002 0.000 0.310 22 I C -0.511 175.611 176.117 0.008 0.000 1.063 22 I CA -0.830 60.480 61.300 0.016 0.000 1.033 22 I CB 2.392 40.419 38.000 0.044 0.000 1.230 22 I HN 0.168 nan 8.210 nan 0.000 0.447 23 S N 2.433 118.132 115.700 -0.002 0.000 2.546 23 S HA 0.384 4.855 4.470 0.002 0.000 0.272 23 S C -1.392 173.187 174.600 -0.034 0.000 1.140 23 S CA -0.704 57.489 58.200 -0.011 0.000 0.920 23 S CB 1.466 64.659 63.200 -0.013 0.000 1.083 23 S HN 0.795 nan 8.310 nan 0.000 0.476 24 N N 3.076 121.757 118.700 -0.030 0.000 2.469 24 N HA 0.244 4.985 4.740 0.002 0.000 0.239 24 N C 0.091 175.564 175.510 -0.062 0.000 1.053 24 N CA -0.251 52.758 53.050 -0.067 0.000 0.937 24 N CB 0.780 39.261 38.487 -0.010 0.000 1.163 24 N HN 0.620 nan 8.380 nan 0.000 0.509 25 D N 0.666 121.011 120.400 -0.092 0.000 2.363 25 D HA -0.087 4.554 4.640 0.002 0.000 0.220 25 D C 0.128 176.396 176.300 -0.052 0.000 0.994 25 D CA 0.404 54.368 54.000 -0.061 0.000 0.890 25 D CB 0.133 40.897 40.800 -0.060 0.000 0.906 25 D HN 0.499 nan 8.370 nan 0.000 0.530 26 N N 1.723 120.377 118.700 -0.077 0.000 2.497 26 N HA -0.040 4.701 4.740 0.002 0.000 0.268 26 N C 0.722 176.248 175.510 0.028 0.000 1.171 26 N CA 0.031 53.071 53.050 -0.016 0.000 0.948 26 N CB 0.891 39.387 38.487 0.016 0.000 1.069 26 N HN -0.211 nan 8.380 nan 0.000 0.460 27 K N 2.193 122.613 120.400 0.033 0.000 2.374 27 K HA 0.083 4.404 4.320 0.002 0.000 0.196 27 K C 0.798 177.425 176.600 0.045 0.000 1.023 27 K CA 0.505 56.813 56.287 0.034 0.000 1.103 27 K CB 0.521 33.034 32.500 0.022 0.000 0.848 27 K HN 0.655 nan 8.250 nan 0.000 0.528 28 Q N -0.217 119.620 119.800 0.062 0.000 2.471 28 Q HA 0.245 4.586 4.340 0.002 0.000 0.241 28 Q C 0.782 176.825 176.000 0.071 0.000 0.886 28 Q CA 0.238 56.075 55.803 0.057 0.000 0.953 28 Q CB 0.701 29.469 28.738 0.050 0.000 1.108 28 Q HN 0.125 nan 8.270 nan 0.000 0.575 29 L N 3.641 124.935 121.223 0.118 0.000 2.334 29 L HA 0.541 4.882 4.340 0.002 0.000 0.273 29 L C -2.438 174.543 176.870 0.186 0.000 1.013 29 L CA -2.175 52.736 54.840 0.118 0.000 0.816 29 L CB 1.743 43.862 42.059 0.099 0.000 1.278 29 L HN -0.139 nan 8.230 nan 0.000 0.431 30 P HA 0.313 nan 4.420 nan 0.000 0.286 30 P C -1.712 175.653 177.300 0.109 0.000 1.261 30 P CA -0.334 62.840 63.100 0.122 0.000 0.821 30 P CB 1.235 32.964 31.700 0.049 0.000 1.013 31 Y N 0.123 120.435 120.300 0.019 0.000 2.570 31 Y HA 0.434 4.984 4.550 0.001 0.000 0.345 31 Y C 0.428 176.344 175.900 0.026 0.000 1.014 31 Y CA -0.891 57.223 58.100 0.022 0.000 1.063 31 Y CB 1.901 40.375 38.460 0.023 0.000 1.272 31 Y HN 0.128 nan 8.280 nan 0.000 0.477 32 L N 2.070 123.397 121.223 0.173 0.000 2.344 32 L HA 0.847 5.188 4.340 0.002 0.000 0.272 32 L C -0.436 176.527 176.870 0.154 0.000 1.035 32 L CA -1.139 53.775 54.840 0.124 0.000 0.807 32 L CB 1.472 43.576 42.059 0.075 0.000 1.237 32 L HN 0.717 nan 8.230 nan 0.000 0.442 33 A N 2.514 125.407 122.820 0.122 0.000 2.332 33 A HA 0.547 4.868 4.320 0.002 0.000 0.300 33 A C -0.848 176.805 177.584 0.115 0.000 1.153 33 A CA -0.531 51.575 52.037 0.115 0.000 0.764 33 A CB 1.052 20.111 19.000 0.098 0.000 1.174 33 A HN 0.735 nan 8.150 nan 0.000 0.467 34 Q N 0.830 120.709 119.800 0.132 0.000 2.241 34 Q HA 0.653 4.994 4.340 0.002 0.000 0.254 34 Q C -0.279 175.800 176.000 0.133 0.000 0.917 34 Q CA -0.383 55.531 55.803 0.185 0.000 0.919 34 Q CB 2.142 31.055 28.738 0.291 0.000 1.237 34 Q HN 0.876 nan 8.270 nan 0.000 0.434 35 A N 2.893 125.804 122.820 0.152 0.000 2.393 35 A HA 0.820 5.141 4.320 0.002 0.000 0.306 35 A C -1.746 175.924 177.584 0.144 0.000 1.050 35 A CA -0.519 51.498 52.037 -0.033 0.000 0.724 35 A CB 0.775 19.848 19.000 0.123 0.000 1.248 35 A HN 0.794 nan 8.150 nan 0.000 0.424 36 W N 0.970 122.125 121.300 -0.241 0.000 3.005 36 W HA 0.760 5.420 4.660 0.000 0.000 0.343 36 W C -2.214 174.230 176.519 -0.125 0.000 1.243 36 W CA -0.917 56.356 57.345 -0.119 0.000 1.186 36 W CB 0.461 29.869 29.460 -0.085 0.000 1.453 36 W HN 0.554 nan 8.180 nan 0.000 0.575 37 I N 1.808 122.547 120.570 0.282 0.000 2.603 37 I HA 0.437 4.607 4.170 0.002 0.000 0.300 37 I C -0.313 176.010 176.117 0.343 0.000 1.017 37 I CA -1.089 60.336 61.300 0.208 0.000 1.098 37 I CB 2.075 40.153 38.000 0.130 0.000 1.279 37 I HN 0.514 nan 8.210 nan 0.000 0.437 38 E N 3.096 123.492 120.200 0.327 0.000 2.312 38 E HA 0.290 4.641 4.350 0.002 0.000 0.267 38 E C -1.164 175.667 176.600 0.385 0.000 0.894 38 E CA -0.930 55.674 56.400 0.340 0.000 0.773 38 E CB 1.840 31.728 29.700 0.313 0.000 1.241 38 E HN 0.604 nan 8.360 nan 0.000 0.432 39 N N 0.272 119.145 118.700 0.287 0.000 2.374 39 N HA -0.058 4.683 4.740 0.002 0.000 0.284 39 N C 0.793 176.362 175.510 0.099 0.000 1.280 39 N CA -0.289 52.859 53.050 0.163 0.000 0.963 39 N CB 0.270 38.811 38.487 0.089 0.000 1.141 39 N HN 0.637 nan 8.380 nan 0.000 0.565 40 E N -1.257 118.882 120.200 -0.102 0.000 2.273 40 E HA -0.185 4.166 4.350 0.002 0.000 0.198 40 E C -0.029 176.660 176.600 0.148 0.000 1.002 40 E CA 1.016 57.407 56.400 -0.015 0.000 0.828 40 E CB -0.111 29.527 29.700 -0.104 0.000 0.747 40 E HN 0.457 nan 8.360 nan 0.000 0.491 41 N N 0.724 119.482 118.700 0.097 0.000 2.251 41 N HA 0.018 4.759 4.740 0.002 0.000 0.217 41 N C -0.618 174.922 175.510 0.049 0.000 1.124 41 N CA 0.204 53.296 53.050 0.070 0.000 0.843 41 N CB 0.779 39.290 38.487 0.040 0.000 1.024 41 N HN 0.187 nan 8.380 nan 0.000 0.501 42 Q N -0.203 119.649 119.800 0.087 0.000 2.494 42 Q HA -0.193 4.148 4.340 0.002 0.000 0.272 42 Q C -1.079 174.960 176.000 0.064 0.000 1.145 42 Q CA 0.852 56.663 55.803 0.014 0.000 0.943 42 Q CB -1.935 26.700 28.738 -0.171 0.000 1.338 42 Q HN 0.540 nan 8.270 nan 0.000 0.492 43 E N 1.215 121.472 120.200 0.096 0.000 2.134 43 E HA 0.324 4.675 4.350 0.002 0.000 0.278 43 E C -0.257 176.415 176.600 0.120 0.000 0.959 43 E CA -0.669 55.778 56.400 0.079 0.000 0.783 43 E CB 1.382 31.114 29.700 0.055 0.000 1.095 43 E HN 0.078 nan 8.360 nan 0.000 0.399 44 K N 4.282 124.741 120.400 0.099 0.000 2.489 44 K HA 0.095 4.416 4.320 0.002 0.000 0.278 44 K C -0.349 176.297 176.600 0.077 0.000 1.000 44 K CA 0.111 56.464 56.287 0.110 0.000 1.012 44 K CB 0.259 32.704 32.500 -0.092 0.000 0.903 44 K HN 0.539 nan 8.250 nan 0.000 0.485 45 I N 3.176 123.818 120.570 0.119 0.000 2.545 45 I HA 0.319 4.490 4.170 0.002 0.000 0.292 45 I C 0.340 176.495 176.117 0.063 0.000 1.040 45 I CA -0.880 60.469 61.300 0.082 0.000 1.068 45 I CB 1.789 39.858 38.000 0.115 0.000 1.251 45 I HN 0.697 nan 8.210 nan 0.000 0.424 46 I N 0.634 121.221 120.570 0.027 0.000 4.240 46 I HA 0.236 4.407 4.170 0.002 0.000 0.331 46 I C 0.760 176.881 176.117 0.007 0.000 1.381 46 I CA 0.186 61.496 61.300 0.018 0.000 1.136 46 I CB 0.624 38.622 38.000 -0.003 0.000 1.137 46 I HN 0.737 nan 8.210 nan 0.000 0.411 47 T N -1.573 112.983 114.554 0.004 0.000 3.228 47 T HA 0.671 5.022 4.350 0.002 0.000 0.278 47 T C 0.723 175.410 174.700 -0.022 0.000 1.014 47 T CA 0.102 62.198 62.100 -0.007 0.000 0.904 47 T CB 0.167 69.033 68.868 -0.004 0.000 1.110 47 T HN 0.808 nan 8.240 nan 0.000 0.541 48 G N 2.809 111.587 108.800 -0.036 0.000 2.610 48 G HA2 -0.045 3.916 3.960 0.002 0.000 0.304 48 G HA3 -0.045 3.916 3.960 0.002 0.000 0.304 48 G C -2.203 172.658 174.900 -0.064 0.000 1.309 48 G CA -0.346 44.703 45.100 -0.085 0.000 0.906 48 G HN 0.122 nan 8.290 nan 0.000 0.521 49 P HA 0.206 nan 4.420 nan 0.000 0.242 49 P C 0.289 177.355 177.300 -0.390 0.000 1.197 49 P CA 0.874 63.840 63.100 -0.223 0.000 0.765 49 P CB 0.215 31.791 31.700 -0.205 0.000 0.936 50 V N 2.063 121.690 119.914 -0.477 0.000 2.656 50 V HA 0.451 4.572 4.120 0.002 0.000 0.307 50 V C 0.326 176.260 176.094 -0.268 0.000 1.051 50 V CA -0.956 61.033 62.300 -0.518 0.000 0.893 50 V CB 2.337 33.632 31.823 -0.880 0.000 0.999 50 V HN -0.018 nan 8.190 nan 0.000 0.426 51 I N 1.284 121.763 120.570 -0.152 0.000 3.042 51 I HA 1.049 5.219 4.170 0.002 0.000 0.310 51 I C -0.453 175.688 176.117 0.040 0.000 1.117 51 I CA -1.016 60.265 61.300 -0.032 0.000 1.003 51 I CB 2.467 40.459 38.000 -0.015 0.000 1.228 51 I HN 0.634 nan 8.210 nan 0.000 0.443 52 A N 2.261 125.143 122.820 0.103 0.000 2.355 52 A HA 0.885 5.206 4.320 0.002 0.000 0.317 52 A C -0.399 177.265 177.584 0.132 0.000 1.094 52 A CA -0.398 51.736 52.037 0.163 0.000 0.764 52 A CB 1.390 20.567 19.000 0.295 0.000 1.230 52 A HN 0.915 nan 8.150 nan 0.000 0.448 53 T N 0.600 115.224 114.554 0.117 0.000 2.933 53 T HA 0.804 5.155 4.350 0.002 0.000 0.305 53 T C -3.216 171.538 174.700 0.090 0.000 1.092 53 T CA -1.672 60.484 62.100 0.092 0.000 1.008 53 T CB 2.136 71.043 68.868 0.065 0.000 1.102 53 T HN 0.445 nan 8.240 nan 0.000 0.469 54 P HA 0.399 nan 4.420 nan 0.000 0.282 54 P C -2.226 175.135 177.300 0.100 0.000 1.259 54 P CA -1.777 61.370 63.100 0.079 0.000 0.826 54 P CB 1.005 32.744 31.700 0.064 0.000 1.064 55 P HA -0.056 nan 4.420 nan 0.000 0.218 55 P C -0.109 177.261 177.300 0.116 0.000 1.149 55 P CA 1.332 64.499 63.100 0.112 0.000 0.817 55 P CB 0.193 31.942 31.700 0.081 0.000 0.785 56 V N -1.186 118.782 119.914 0.090 0.000 3.012 56 V HA 0.404 4.525 4.120 0.002 0.000 0.307 56 V C -0.727 175.411 176.094 0.072 0.000 1.166 56 V CA -0.811 61.541 62.300 0.086 0.000 0.974 56 V CB 2.262 34.127 31.823 0.071 0.000 1.040 56 V HN 0.053 nan 8.190 nan 0.000 0.428 57 Q N 2.346 122.191 119.800 0.075 0.000 2.534 57 Q HA 0.682 5.023 4.340 0.002 0.000 0.290 57 Q C -1.336 174.705 176.000 0.068 0.000 0.991 57 Q CA -1.106 54.736 55.803 0.065 0.000 0.783 57 Q CB 2.948 31.725 28.738 0.065 0.000 1.470 57 Q HN 0.664 nan 8.270 nan 0.000 0.406 58 R N 1.437 121.972 120.500 0.059 0.000 2.460 58 R HA 0.630 4.971 4.340 0.002 0.000 0.303 58 R C -1.370 174.970 176.300 0.066 0.000 0.968 58 R CA -0.542 55.596 56.100 0.063 0.000 0.889 58 R CB 0.995 31.323 30.300 0.046 0.000 1.123 58 R HN 0.734 nan 8.270 nan 0.000 0.455 59 L N 3.875 125.150 121.223 0.086 0.000 2.376 59 L HA 0.375 4.716 4.340 0.002 0.000 0.275 59 L C -0.044 176.879 176.870 0.088 0.000 0.987 59 L CA -1.002 53.886 54.840 0.080 0.000 0.828 59 L CB 1.886 43.994 42.059 0.083 0.000 1.249 59 L HN 0.557 nan 8.230 nan 0.000 0.409 60 E N 3.033 123.271 120.200 0.064 0.000 2.392 60 E HA 0.214 4.565 4.350 0.002 0.000 0.256 60 E C -2.279 174.362 176.600 0.068 0.000 1.145 60 E CA -1.820 54.616 56.400 0.061 0.000 0.929 60 E CB 0.292 30.017 29.700 0.041 0.000 0.998 60 E HN 0.247 nan 8.360 nan 0.000 0.442 61 P HA -0.002 nan 4.420 nan 0.000 0.265 61 P C 0.596 177.920 177.300 0.039 0.000 1.193 61 P CA 1.224 64.363 63.100 0.066 0.000 0.765 61 P CB 0.344 32.081 31.700 0.061 0.000 0.823 62 G N 2.003 110.819 108.800 0.027 0.000 2.189 62 G HA2 -0.278 3.683 3.960 0.002 0.000 0.267 62 G HA3 -0.278 3.683 3.960 0.002 0.000 0.267 62 G C 0.533 175.441 174.900 0.014 0.000 0.975 62 G CA 0.151 45.260 45.100 0.014 0.000 0.644 62 G HN 0.861 nan 8.290 nan 0.000 0.537 63 A N -0.487 122.346 122.820 0.023 0.000 2.445 63 A HA 0.640 4.961 4.320 0.002 0.000 0.242 63 A C 0.424 178.018 177.584 0.016 0.000 1.075 63 A CA 1.024 53.074 52.037 0.022 0.000 0.777 63 A CB 0.433 19.452 19.000 0.032 0.000 1.013 63 A HN 0.447 nan 8.150 nan 0.000 0.493 64 K N 0.341 120.749 120.400 0.014 0.000 2.259 64 K HA 0.723 5.044 4.320 0.002 0.000 0.249 64 K C -0.087 176.522 176.600 0.015 0.000 0.942 64 K CA -0.073 56.220 56.287 0.011 0.000 0.816 64 K CB 1.829 34.333 32.500 0.006 0.000 1.155 64 K HN 0.832 nan 8.250 nan 0.000 0.428 65 S N 1.337 117.047 115.700 0.016 0.000 2.930 65 S HA 0.770 5.241 4.470 0.002 0.000 0.306 65 S C -1.925 172.684 174.600 0.016 0.000 1.238 65 S CA -0.695 57.516 58.200 0.020 0.000 1.000 65 S CB 0.450 63.669 63.200 0.031 0.000 1.342 65 S HN 0.614 nan 8.310 nan 0.000 0.575 66 M N 0.222 119.835 119.600 0.021 0.000 2.833 66 M HA 0.712 5.193 4.480 0.002 0.000 0.270 66 M C -2.031 174.286 176.300 0.029 0.000 1.209 66 M CA -0.900 54.408 55.300 0.012 0.000 0.826 66 M CB 1.497 34.093 32.600 -0.007 0.000 1.657 66 M HN 0.295 nan 8.290 nan 0.000 0.492 67 V N 1.093 121.016 119.914 0.014 0.000 2.604 67 V HA 0.640 4.761 4.120 0.002 0.000 0.305 67 V C -0.688 175.407 176.094 0.000 0.000 1.043 67 V CA -0.579 61.749 62.300 0.047 0.000 0.888 67 V CB 1.989 33.892 31.823 0.133 0.000 0.995 67 V HN 0.842 nan 8.190 nan 0.000 0.429 68 R N 3.916 124.438 120.500 0.037 0.000 2.346 68 R HA 0.687 5.028 4.340 0.002 0.000 0.311 68 R C -1.449 174.889 176.300 0.063 0.000 0.983 68 R CA -0.597 55.521 56.100 0.030 0.000 0.880 68 R CB 0.996 31.319 30.300 0.038 0.000 1.100 68 R HN 0.694 nan 8.270 nan 0.000 0.453 69 L N 3.260 124.530 121.223 0.077 0.000 2.287 69 L HA 0.450 4.791 4.340 0.002 0.000 0.287 69 L C -0.452 176.575 176.870 0.262 0.000 1.022 69 L CA -0.509 54.421 54.840 0.150 0.000 0.814 69 L CB 1.922 44.091 42.059 0.183 0.000 1.217 69 L HN 0.683 nan 8.230 nan 0.000 0.420 70 S N 0.324 116.108 115.700 0.140 0.000 2.632 70 S HA 0.721 5.192 4.470 0.002 0.000 0.289 70 S C -0.234 174.321 174.600 -0.076 0.000 1.115 70 S CA -0.750 57.524 58.200 0.123 0.000 0.889 70 S CB 2.347 65.593 63.200 0.077 0.000 1.116 70 S HN 0.691 nan 8.310 nan 0.000 0.486 71 T N -0.680 113.819 114.554 -0.092 0.000 2.950 71 T HA 0.796 5.147 4.350 0.002 0.000 0.288 71 T C -0.004 174.625 174.700 -0.118 0.000 1.035 71 T CA -0.712 61.254 62.100 -0.223 0.000 1.028 71 T CB 1.290 70.000 68.868 -0.264 0.000 1.109 71 T HN 0.690 nan 8.240 nan 0.000 0.514 72 T N -1.878 112.592 114.554 -0.140 0.000 2.949 72 T HA 0.547 4.898 4.350 0.002 0.000 0.287 72 T C -2.094 172.561 174.700 -0.074 0.000 1.034 72 T CA -2.090 59.961 62.100 -0.082 0.000 1.018 72 T CB 1.069 69.892 68.868 -0.075 0.000 1.135 72 T HN 0.277 nan 8.240 nan 0.000 0.532 73 P HA -0.057 nan 4.420 nan 0.000 0.217 73 P C 0.881 178.158 177.300 -0.037 0.000 1.148 73 P CA 0.893 63.976 63.100 -0.028 0.000 0.828 73 P CB -0.042 31.649 31.700 -0.014 0.000 0.783 74 D N -1.254 119.117 120.400 -0.049 0.000 2.351 74 D HA -0.112 4.529 4.640 0.002 0.000 0.216 74 D C 1.599 177.856 176.300 -0.071 0.000 0.968 74 D CA 0.455 54.427 54.000 -0.047 0.000 0.899 74 D CB -0.577 40.197 40.800 -0.042 0.000 0.907 74 D HN 0.115 nan 8.370 nan 0.000 0.514 75 I N 0.885 121.384 120.570 -0.117 0.000 2.657 75 I HA -0.245 3.926 4.170 0.002 0.000 0.261 75 I C 1.983 178.047 176.117 -0.088 0.000 1.212 75 I CA 0.947 62.129 61.300 -0.196 0.000 1.453 75 I CB -0.249 37.585 38.000 -0.278 0.000 1.092 75 I HN -0.071 nan 8.210 nan 0.000 0.452 76 S N -0.784 114.901 115.700 -0.026 0.000 2.522 76 S HA -0.044 4.427 4.470 0.002 0.000 0.227 76 S C 1.787 176.399 174.600 0.020 0.000 0.986 76 S CA 0.221 58.432 58.200 0.018 0.000 0.929 76 S CB -0.371 62.840 63.200 0.019 0.000 0.769 76 S HN 0.329 nan 8.310 nan 0.000 0.529 77 K N 1.137 121.539 120.400 0.004 0.000 2.366 77 K HA 0.265 4.586 4.320 0.002 0.000 0.198 77 K C 0.692 177.308 176.600 0.026 0.000 1.044 77 K CA 0.060 56.354 56.287 0.012 0.000 0.973 77 K CB -0.528 31.975 32.500 0.005 0.000 0.767 77 K HN 0.468 nan 8.250 nan 0.000 0.475 78 L N 3.461 124.706 121.223 0.036 0.000 2.452 78 L HA 0.112 4.453 4.340 0.002 0.000 0.267 78 L C -1.861 175.062 176.870 0.088 0.000 1.188 78 L CA -1.858 53.025 54.840 0.072 0.000 0.821 78 L CB 0.037 42.160 42.059 0.106 0.000 1.102 78 L HN -0.053 nan 8.230 nan 0.000 0.470 79 P HA -0.008 nan 4.420 nan 0.000 0.268 79 P C -0.712 176.628 177.300 0.067 0.000 1.205 79 P CA -0.205 62.924 63.100 0.048 0.000 0.771 79 P CB 0.855 32.567 31.700 0.020 0.000 0.858 80 Q N 1.387 121.208 119.800 0.035 0.000 2.319 80 Q HA 0.018 4.359 4.340 0.002 0.000 0.202 80 Q C 0.327 176.308 176.000 -0.032 0.000 0.896 80 Q CA 0.737 56.556 55.803 0.027 0.000 0.942 80 Q CB 0.044 28.800 28.738 0.030 0.000 1.083 80 Q HN 0.628 nan 8.270 nan 0.000 0.510 81 D N -0.235 120.130 120.400 -0.058 0.000 2.424 81 D HA 0.094 4.735 4.640 0.002 0.000 0.220 81 D C 0.181 176.371 176.300 -0.184 0.000 1.150 81 D CA -0.250 53.683 54.000 -0.111 0.000 0.831 81 D CB 0.236 40.982 40.800 -0.091 0.000 0.981 81 D HN 0.102 nan 8.370 nan 0.000 0.500 82 R N -1.801 118.597 120.500 -0.171 0.000 2.728 82 R HA 0.437 4.778 4.340 0.002 0.000 0.274 82 R C -1.214 175.007 176.300 -0.131 0.000 1.032 82 R CA -0.965 54.992 56.100 -0.240 0.000 0.866 82 R CB 0.927 31.099 30.300 -0.213 0.000 1.263 82 R HN -0.170 nan 8.270 nan 0.000 0.475 83 E N 0.828 120.951 120.200 -0.128 0.000 2.373 83 E HA 0.298 4.649 4.350 0.002 0.000 0.263 83 E C -0.621 176.157 176.600 0.297 0.000 1.073 83 E CA -0.262 56.212 56.400 0.123 0.000 0.894 83 E CB 1.392 31.256 29.700 0.274 0.000 1.008 83 E HN 0.414 nan 8.360 nan 0.000 0.420 84 S N 1.357 117.297 115.700 0.401 0.000 2.532 84 S HA 0.424 4.895 4.470 0.002 0.000 0.301 84 S C -1.059 173.650 174.600 0.181 0.000 1.083 84 S CA -0.733 57.638 58.200 0.284 0.000 1.025 84 S CB 1.122 64.481 63.200 0.265 0.000 1.056 84 S HN 0.298 nan 8.310 nan 0.000 0.494 85 L N 3.094 124.220 121.223 -0.161 0.000 2.307 85 L HA 0.743 5.084 4.340 0.002 0.000 0.284 85 L C -1.599 174.821 176.870 -0.750 0.000 1.023 85 L CA 0.018 54.589 54.840 -0.447 0.000 0.810 85 L CB 0.234 41.914 42.059 -0.631 0.000 1.231 85 L HN 0.610 nan 8.230 nan 0.000 0.423 86 F N 3.222 122.942 119.950 -0.383 0.000 2.691 86 F HA 0.600 5.124 4.527 -0.005 0.000 0.334 86 F C -1.093 174.360 175.800 -0.579 0.000 1.107 86 F CA -0.551 57.271 58.000 -0.297 0.000 0.991 86 F CB 1.572 40.498 39.000 -0.123 0.000 1.400 86 F HN 0.213 nan 8.300 nan 0.000 0.503 87 Y N 0.131 120.517 120.300 0.143 0.000 2.442 87 Y HA 0.456 5.006 4.550 -0.001 0.000 0.344 87 Y C -1.154 174.768 175.900 0.037 0.000 0.976 87 Y CA -1.021 57.092 58.100 0.022 0.000 1.040 87 Y CB 2.066 40.511 38.460 -0.026 0.000 1.228 87 Y HN 0.397 nan 8.280 nan 0.000 0.451 88 F N 4.215 124.171 119.950 0.009 0.000 2.436 88 F HA 0.532 5.060 4.527 0.000 0.000 0.340 88 F C -0.775 174.894 175.800 -0.218 0.000 1.113 88 F CA -0.630 57.311 58.000 -0.098 0.000 1.022 88 F CB 0.767 39.717 39.000 -0.084 0.000 1.128 88 F HN 0.452 nan 8.300 nan 0.000 0.466 89 N N 5.937 123.797 118.700 -1.401 0.000 2.284 89 N HA 0.517 5.258 4.740 0.002 0.000 0.300 89 N C -2.052 172.567 175.510 -1.486 0.000 1.047 89 N CA -0.585 51.633 53.050 -1.387 0.000 0.821 89 N CB 2.655 39.965 38.487 -1.963 0.000 1.337 89 N HN 0.574 nan 8.380 nan 0.000 0.482 90 L N 1.936 122.652 121.223 -0.846 0.000 2.441 90 L HA 0.444 4.785 4.340 0.002 0.000 0.270 90 L C -0.781 175.931 176.870 -0.262 0.000 0.973 90 L CA -0.430 54.140 54.840 -0.450 0.000 0.842 90 L CB 1.281 43.265 42.059 -0.126 0.000 1.239 90 L HN 0.528 nan 8.230 nan 0.000 0.406 91 R N 3.536 123.958 120.500 -0.131 0.000 2.534 91 R HA 0.559 4.900 4.340 0.002 0.000 0.301 91 R C -0.773 175.584 176.300 0.095 0.000 0.961 91 R CA -0.517 55.599 56.100 0.028 0.000 0.871 91 R CB 1.408 31.818 30.300 0.183 0.000 1.170 91 R HN 0.774 nan 8.270 nan 0.000 0.446 92 E N 4.602 124.867 120.200 0.108 0.000 2.314 92 E HA 0.303 4.654 4.350 0.002 0.000 0.262 92 E C -0.483 176.245 176.600 0.214 0.000 1.093 92 E CA -0.777 55.737 56.400 0.189 0.000 0.908 92 E CB 1.175 30.998 29.700 0.205 0.000 1.091 92 E HN 0.299 nan 8.360 nan 0.000 0.425 93 I N 2.343 123.059 120.570 0.243 0.000 2.517 93 I HA 0.240 4.411 4.170 0.002 0.000 0.280 93 I C -2.445 173.626 176.117 -0.076 0.000 1.061 93 I CA -2.336 59.021 61.300 0.095 0.000 1.091 93 I CB 1.092 39.125 38.000 0.055 0.000 1.205 93 I HN 0.489 nan 8.210 nan 0.000 0.459 94 P HA 0.296 nan 4.420 nan 0.000 0.274 94 P C -2.599 174.468 177.300 -0.388 0.000 1.237 94 P CA -1.246 61.432 63.100 -0.703 0.000 0.793 94 P CB 0.002 31.473 31.700 -0.382 0.000 0.977 95 P HA 0.154 nan 4.420 nan 0.000 0.271 95 P C 0.253 177.472 177.300 -0.136 0.000 1.218 95 P CA -0.177 62.800 63.100 -0.204 0.000 0.780 95 P CB 0.669 32.263 31.700 -0.177 0.000 0.901 96 R N 1.416 121.865 120.500 -0.086 0.000 2.619 96 R HA 0.022 4.363 4.340 0.002 0.000 0.268 96 R C 0.549 176.818 176.300 -0.051 0.000 0.990 96 R CA 0.313 56.379 56.100 -0.057 0.000 1.092 96 R CB 0.113 30.389 30.300 -0.040 0.000 0.935 96 R HN 0.504 nan 8.270 nan 0.000 0.415 97 S N 2.021 117.698 115.700 -0.037 0.000 2.549 97 S HA 0.049 4.520 4.470 0.002 0.000 0.286 97 S C 1.399 175.987 174.600 -0.021 0.000 1.314 97 S CA 0.514 58.698 58.200 -0.027 0.000 1.062 97 S CB 1.262 64.452 63.200 -0.016 0.000 0.865 97 S HN 0.705 nan 8.310 nan 0.000 0.498 98 E N 3.228 123.418 120.200 -0.017 0.000 2.371 98 E HA 0.159 4.510 4.350 0.002 0.000 0.194 98 E C 0.946 177.541 176.600 -0.008 0.000 1.012 98 E CA 1.184 57.577 56.400 -0.013 0.000 0.860 98 E CB -0.742 nan 29.700 nan 0.000 0.811 98 E HN 0.994 nan 8.360 nan 0.000 0.502 99 K N -0.230 120.167 120.400 -0.006 0.000 2.132 99 K HA 0.881 5.202 4.320 0.002 0.000 0.241 99 K C 0.334 176.931 176.600 -0.004 0.000 1.000 99 K CA -0.172 56.112 56.287 -0.003 0.000 0.911 99 K CB 1.135 33.634 32.500 -0.001 0.000 1.093 99 K HN 0.829 nan 8.250 nan 0.000 0.460 100 A N 0.969 123.788 122.820 -0.002 0.000 2.282 100 A HA 0.588 4.909 4.320 0.002 0.000 0.319 100 A C -0.216 177.368 177.584 -0.001 0.000 1.121 100 A CA -0.260 51.776 52.037 -0.003 0.000 0.836 100 A CB 0.059 19.058 19.000 -0.002 0.000 1.146 100 A HN 1.113 nan 8.150 nan 0.000 0.494 101 N N -0.932 117.767 118.700 -0.001 0.000 2.610 101 N HA -0.124 4.617 4.740 0.002 0.000 0.271 101 N C -1.049 174.461 175.510 0.001 0.000 1.146 101 N CA 0.989 54.038 53.050 -0.000 0.000 0.711 101 N CB -1.193 37.295 38.487 0.000 0.000 0.883 101 N HN 0.570 nan 8.380 nan 0.000 0.548 102 V N 1.468 121.383 119.914 0.000 0.000 2.808 102 V HA 0.454 4.575 4.120 0.002 0.000 0.308 102 V C 0.155 176.251 176.094 0.003 0.000 1.099 102 V CA -0.819 61.482 62.300 0.002 0.000 0.920 102 V CB 3.007 34.831 31.823 0.001 0.000 1.014 102 V HN 0.376 nan 8.190 nan 0.000 0.425 103 L N 4.262 125.488 121.223 0.006 0.000 2.276 103 L HA 0.540 4.881 4.340 0.002 0.000 0.286 103 L C -0.177 176.700 176.870 0.012 0.000 1.024 103 L CA -0.266 54.579 54.840 0.008 0.000 0.826 103 L CB 1.287 43.351 42.059 0.008 0.000 1.211 103 L HN 0.744 nan 8.230 nan 0.000 0.422 104 Q N 4.760 124.566 119.800 0.011 0.000 2.261 104 Q HA 0.434 4.775 4.340 0.002 0.000 0.252 104 Q C -0.879 175.137 176.000 0.027 0.000 0.915 104 Q CA -0.573 55.240 55.803 0.018 0.000 0.915 104 Q CB 2.571 31.314 28.738 0.009 0.000 1.204 104 Q HN 0.490 nan 8.270 nan 0.000 0.421 105 I N 2.029 122.623 120.570 0.040 0.000 2.382 105 I HA 0.409 4.580 4.170 0.002 0.000 0.286 105 I C -0.324 175.834 176.117 0.068 0.000 1.002 105 I CA -0.521 60.806 61.300 0.045 0.000 1.135 105 I CB 1.050 39.073 38.000 0.039 0.000 1.288 105 I HN 0.559 nan 8.210 nan 0.000 0.448 106 A N 7.780 130.642 122.820 0.070 0.000 2.292 106 A HA 0.759 5.080 4.320 0.002 0.000 0.319 106 A C -0.309 177.320 177.584 0.076 0.000 1.206 106 A CA -0.550 51.546 52.037 0.098 0.000 0.835 106 A CB 0.788 19.848 19.000 0.100 0.000 1.164 106 A HN 0.692 nan 8.150 nan 0.000 0.505 107 L N 1.737 123.002 121.223 0.071 0.000 2.371 107 L HA 0.469 4.810 4.340 0.002 0.000 0.272 107 L C 0.459 177.343 176.870 0.024 0.000 1.124 107 L CA -0.132 54.728 54.840 0.034 0.000 0.816 107 L CB 1.025 43.089 42.059 0.009 0.000 1.129 107 L HN 0.861 nan 8.230 nan 0.000 0.448 108 Q N 1.278 121.079 119.800 0.003 0.000 2.372 108 Q HA 0.514 4.855 4.340 0.002 0.000 0.273 108 Q C -1.601 174.361 176.000 -0.064 0.000 1.078 108 Q CA -0.593 55.189 55.803 -0.036 0.000 0.806 108 Q CB 2.591 31.322 28.738 -0.012 0.000 1.332 108 Q HN 0.627 nan 8.270 nan 0.000 0.435 109 T N 3.159 117.645 114.554 -0.114 0.000 2.848 109 T HA 0.430 4.781 4.350 0.002 0.000 0.285 109 T C -1.308 173.307 174.700 -0.142 0.000 0.995 109 T CA -0.675 61.374 62.100 -0.086 0.000 0.970 109 T CB 1.331 70.178 68.868 -0.034 0.000 0.976 109 T HN 0.449 nan 8.240 nan 0.000 0.441 110 K N 4.190 124.536 120.400 -0.091 0.000 2.376 110 K HA 0.716 5.037 4.320 0.002 0.000 0.257 110 K C -0.809 175.815 176.600 0.039 0.000 0.939 110 K CA -0.854 55.383 56.287 -0.083 0.000 0.809 110 K CB 0.898 33.328 32.500 -0.116 0.000 1.121 110 K HN 0.743 nan 8.250 nan 0.000 0.425 111 I N -0.291 120.346 120.570 0.111 0.000 2.892 111 I HA 0.496 4.667 4.170 0.002 0.000 0.306 111 I C -0.964 175.206 176.117 0.089 0.000 1.078 111 I CA -1.343 60.025 61.300 0.114 0.000 1.032 111 I CB 2.013 40.067 38.000 0.091 0.000 1.229 111 I HN 0.400 nan 8.210 nan 0.000 0.435 112 K N 3.504 123.849 120.400 -0.092 0.000 2.368 112 K HA 0.409 4.730 4.320 0.002 0.000 0.282 112 K C -0.858 175.342 176.600 -0.667 0.000 1.035 112 K CA -0.227 55.733 56.287 -0.545 0.000 0.973 112 K CB 1.229 33.293 32.500 -0.726 0.000 0.957 112 K HN 0.494 nan 8.250 nan 0.000 0.474 113 L N 5.325 126.157 121.223 -0.652 0.000 2.318 113 L HA 0.384 4.725 4.340 0.002 0.000 0.277 113 L C -1.399 175.276 176.870 -0.324 0.000 1.008 113 L CA -0.757 53.884 54.840 -0.332 0.000 0.846 113 L CB 0.312 42.353 42.059 -0.030 0.000 1.220 113 L HN 0.530 nan 8.230 nan 0.000 0.423 114 F N 4.384 124.381 119.950 0.077 0.000 2.404 114 F HA 0.191 4.719 4.527 0.001 0.000 0.358 114 F C -0.102 175.842 175.800 0.240 0.000 1.120 114 F CA -0.524 57.547 58.000 0.118 0.000 1.144 114 F CB 0.493 39.550 39.000 0.095 0.000 1.133 114 F HN 0.397 nan 8.300 nan 0.000 0.495 115 Y N 5.141 125.653 120.300 0.354 0.000 2.404 115 Y HA 0.338 4.892 4.550 0.007 0.000 0.344 115 Y C -0.040 176.015 175.900 0.257 0.000 0.995 115 Y CA -1.051 57.216 58.100 0.279 0.000 1.201 115 Y CB 0.384 38.991 38.460 0.245 0.000 1.151 115 Y HN 0.532 nan 8.280 nan 0.000 0.517 116 R N 8.784 129.088 120.500 -0.326 0.000 2.287 116 R HA 0.426 4.767 4.340 0.002 0.000 0.316 116 R C -2.869 173.147 176.300 -0.473 0.000 1.050 116 R CA -2.146 53.789 56.100 -0.275 0.000 0.983 116 R CB 0.646 30.922 30.300 -0.040 0.000 1.140 116 R HN 0.459 nan 8.270 nan 0.000 0.528 117 P HA -0.069 nan 4.420 nan 0.000 0.266 117 P C 0.094 177.317 177.300 -0.128 0.000 1.193 117 P CA 0.345 63.268 63.100 -0.294 0.000 0.770 117 P CB 0.889 32.527 31.700 -0.104 0.000 0.836 118 A N 3.766 126.558 122.820 -0.048 0.000 1.978 118 A HA -0.207 4.114 4.320 0.002 0.000 0.220 118 A C 2.117 179.694 177.584 -0.012 0.000 1.170 118 A CA 2.115 54.146 52.037 -0.010 0.000 0.636 118 A CB -1.577 17.437 19.000 0.023 0.000 0.810 118 A HN 0.573 nan 8.150 nan 0.000 0.448 119 A N 0.225 123.034 122.820 -0.019 0.000 2.019 119 A HA -0.004 4.317 4.320 0.002 0.000 0.219 119 A C 1.762 179.324 177.584 -0.037 0.000 1.164 119 A CA 1.413 53.437 52.037 -0.022 0.000 0.644 119 A CB -0.653 18.332 19.000 -0.024 0.000 0.805 119 A HN 1.115 nan 8.150 nan 0.000 0.449 120 I N -3.885 116.651 120.570 -0.057 0.000 3.856 120 I HA 0.333 4.504 4.170 0.002 0.000 0.330 120 I C 0.277 176.416 176.117 0.037 0.000 1.546 120 I CA -0.593 60.672 61.300 -0.057 0.000 1.132 120 I CB -0.035 37.834 38.000 -0.218 0.000 1.157 120 I HN 0.002 nan 8.210 nan 0.000 0.440 121 K N 2.936 123.348 120.400 0.019 0.000 2.485 121 K HA 0.130 4.451 4.320 0.002 0.000 0.277 121 K C 0.329 176.963 176.600 0.057 0.000 0.990 121 K CA 0.465 56.771 56.287 0.032 0.000 0.994 121 K CB 0.634 33.144 32.500 0.017 0.000 0.906 121 K HN 0.490 nan 8.250 nan 0.000 0.488 122 T N -0.013 114.571 114.554 0.051 0.000 2.936 122 T HA 0.526 4.877 4.350 0.002 0.000 0.282 122 T C -0.008 174.741 174.700 0.081 0.000 1.003 122 T CA -1.061 61.082 62.100 0.072 0.000 1.005 122 T CB 1.287 70.193 68.868 0.063 0.000 1.097 122 T HN 0.643 nan 8.240 nan 0.000 0.532 123 R N 0.955 121.509 120.500 0.090 0.000 2.202 123 R HA 0.531 4.871 4.340 0.002 0.000 0.334 123 R C -2.002 174.349 176.300 0.085 0.000 1.036 123 R CA -1.974 54.169 56.100 0.071 0.000 0.878 123 R CB -1.099 29.234 30.300 0.055 0.000 1.067 123 R HN 0.717 nan 8.270 nan 0.000 0.457 124 P HA -0.245 nan 4.420 nan 0.000 0.221 124 P C -0.211 177.119 177.300 0.051 0.000 1.140 124 P CA 1.966 65.121 63.100 0.092 0.000 0.797 124 P CB 0.173 31.912 31.700 0.064 0.000 0.756 125 N N -1.946 116.774 118.700 0.034 0.000 2.338 125 N HA 0.084 4.825 4.740 0.002 0.000 0.251 125 N C -0.297 175.217 175.510 0.007 0.000 1.199 125 N CA -0.376 52.676 53.050 0.004 0.000 0.879 125 N CB -0.033 38.451 38.487 -0.005 0.000 1.159 125 N HN 0.090 nan 8.380 nan 0.000 0.514 126 E N 0.454 120.674 120.200 0.032 0.000 2.195 126 E HA 0.468 4.819 4.350 0.002 0.000 0.271 126 E C -1.335 175.243 176.600 -0.037 0.000 0.923 126 E CA -0.930 55.494 56.400 0.040 0.000 0.790 126 E CB 1.618 31.389 29.700 0.117 0.000 1.155 126 E HN -0.018 nan 8.360 nan 0.000 0.402 127 V N 6.206 126.065 119.914 -0.091 0.000 2.320 127 V HA 0.096 4.217 4.120 0.002 0.000 0.268 127 V C 0.158 176.106 176.094 -0.244 0.000 1.021 127 V CA -0.714 61.405 62.300 -0.300 0.000 0.813 127 V CB -0.020 31.666 31.823 -0.227 0.000 1.054 127 V HN 0.874 nan 8.190 nan 0.000 0.444 128 W N 2.604 123.826 121.300 -0.129 0.000 2.525 128 W HA -0.046 4.616 4.660 0.004 0.000 0.259 128 W C 1.296 177.743 176.519 -0.120 0.000 1.253 128 W CA 0.548 57.838 57.345 -0.093 0.000 1.262 128 W CB -0.522 28.899 29.460 -0.065 0.000 1.122 128 W HN 0.454 nan 8.180 nan 0.000 0.607 129 Q N 1.428 120.875 119.800 -0.588 0.000 2.291 129 Q HA -0.167 4.174 4.340 0.002 0.000 0.206 129 Q C 1.336 177.163 176.000 -0.289 0.000 0.976 129 Q CA 1.960 57.449 55.803 -0.523 0.000 0.875 129 Q CB -0.621 27.429 28.738 -1.146 0.000 0.927 129 Q HN 0.570 nan 8.270 nan 0.000 0.450 130 D N -0.911 119.352 120.400 -0.228 0.000 2.338 130 D HA -0.107 4.534 4.640 0.002 0.000 0.239 130 D C 0.837 177.070 176.300 -0.113 0.000 1.095 130 D CA 0.302 54.186 54.000 -0.193 0.000 0.888 130 D CB -0.064 40.624 40.800 -0.185 0.000 0.899 130 D HN 0.270 nan 8.370 nan 0.000 0.525 131 Q N -0.555 119.224 119.800 -0.034 0.000 2.384 131 Q HA 0.158 4.499 4.340 0.002 0.000 0.207 131 Q C 0.107 176.140 176.000 0.055 0.000 0.904 131 Q CA -0.510 55.306 55.803 0.021 0.000 0.933 131 Q CB 0.494 29.273 28.738 0.069 0.000 1.077 131 Q HN 0.219 nan 8.270 nan 0.000 0.522 132 L N 1.333 122.598 121.223 0.070 0.000 2.529 132 L HA -0.052 4.289 4.340 0.002 0.000 0.287 132 L C -0.215 176.790 176.870 0.225 0.000 1.241 132 L CA 1.095 56.019 54.840 0.140 0.000 0.857 132 L CB 0.353 42.516 42.059 0.173 0.000 1.113 132 L HN 0.059 nan 8.230 nan 0.000 0.504 133 I N 4.472 125.144 120.570 0.170 0.000 2.498 133 I HA 0.282 4.453 4.170 0.002 0.000 0.290 133 I C -0.813 175.355 176.117 0.086 0.000 1.032 133 I CA -0.694 60.705 61.300 0.165 0.000 1.073 133 I CB 1.719 39.783 38.000 0.108 0.000 1.251 133 I HN 0.251 nan 8.210 nan 0.000 0.426 134 L N 6.698 127.945 121.223 0.040 0.000 2.298 134 L HA 0.424 4.765 4.340 0.002 0.000 0.284 134 L C -0.018 176.941 176.870 0.147 0.000 1.013 134 L CA -0.260 54.575 54.840 -0.007 0.000 0.824 134 L CB 0.632 42.484 42.059 -0.344 0.000 1.221 134 L HN 0.390 nan 8.230 nan 0.000 0.418 135 N N 3.208 122.008 118.700 0.166 0.000 2.444 135 N HA 0.202 4.943 4.740 0.002 0.000 0.262 135 N C -0.340 175.211 175.510 0.069 0.000 0.974 135 N CA -0.732 52.387 53.050 0.114 0.000 0.933 135 N CB 2.007 40.531 38.487 0.061 0.000 1.137 135 N HN 0.252 nan 8.380 nan 0.000 0.498 136 K N 2.357 122.739 120.400 -0.029 0.000 2.416 136 K HA 0.169 4.490 4.320 0.002 0.000 0.283 136 K C -0.199 176.273 176.600 -0.213 0.000 1.037 136 K CA 0.038 56.127 56.287 -0.330 0.000 0.995 136 K CB 0.204 32.523 32.500 -0.302 0.000 0.938 136 K HN 0.471 nan 8.250 nan 0.000 0.475 137 V N -0.432 119.332 119.914 -0.250 0.000 3.156 137 V HA 0.442 4.563 4.120 0.002 0.000 0.310 137 V C -0.009 175.995 176.094 -0.150 0.000 1.234 137 V CA -1.198 61.017 62.300 -0.142 0.000 1.065 137 V CB 1.474 33.251 31.823 -0.076 0.000 1.088 137 V HN 0.661 nan 8.190 nan 0.000 0.451 138 S N 0.799 116.441 115.700 -0.095 0.000 2.629 138 S HA 0.406 4.877 4.470 0.002 0.000 0.302 138 S C 1.440 175.992 174.600 -0.080 0.000 1.244 138 S CA 1.328 59.479 58.200 -0.082 0.000 1.098 138 S CB -0.758 62.410 63.200 -0.052 0.000 0.858 138 S HN 2.844 nan 8.310 nan 0.000 0.502 139 G N 3.149 111.893 108.800 -0.092 0.000 2.199 139 G HA2 -0.057 3.904 3.960 0.002 0.000 0.254 139 G HA3 -0.057 3.904 3.960 0.002 0.000 0.254 139 G C 0.826 175.682 174.900 -0.073 0.000 0.982 139 G CA 0.271 45.330 45.100 -0.069 0.000 0.632 139 G HN 1.766 nan 8.290 nan 0.000 0.529 140 G N -1.534 107.182 108.800 -0.140 0.000 2.600 140 G HA2 0.543 4.504 3.960 0.002 0.000 0.103 140 G HA3 0.543 4.504 3.960 0.002 0.000 0.103 140 G C -1.432 173.288 174.900 -0.300 0.000 1.090 140 G CA 0.056 45.085 45.100 -0.119 0.000 1.090 140 G HN 0.826 nan 8.290 nan 0.000 0.500 141 Y N 0.080 120.380 120.300 -0.000 0.000 2.477 141 Y HA 0.742 5.293 4.550 0.001 0.000 0.347 141 Y C 0.318 176.222 175.900 0.007 0.000 0.981 141 Y CA -0.757 57.338 58.100 -0.008 0.000 1.033 141 Y CB 2.277 40.722 38.460 -0.025 0.000 1.245 141 Y HN 0.524 nan 8.280 nan 0.000 0.455 142 R N 3.824 124.412 120.500 0.148 0.000 2.204 142 R HA 0.537 4.878 4.340 0.002 0.000 0.341 142 R C -1.379 174.982 176.300 0.102 0.000 1.035 142 R CA -0.234 55.923 56.100 0.096 0.000 0.887 142 R CB 0.085 30.418 30.300 0.055 0.000 1.114 142 R HN 0.729 nan 8.270 nan 0.000 0.473 143 I N 4.324 124.950 120.570 0.094 0.000 2.325 143 I HA 0.147 4.318 4.170 0.002 0.000 0.291 143 I C 0.123 176.278 176.117 0.064 0.000 1.019 143 I CA -0.202 61.140 61.300 0.070 0.000 1.302 143 I CB 1.421 39.463 38.000 0.071 0.000 1.401 143 I HN 0.487 nan 8.210 nan 0.000 0.485 144 E N 5.045 125.282 120.200 0.061 0.000 2.191 144 E HA 0.232 4.583 4.350 0.002 0.000 0.278 144 E C -0.558 176.078 176.600 0.059 0.000 0.972 144 E CA -0.625 55.808 56.400 0.054 0.000 0.804 144 E CB 1.487 31.218 29.700 0.052 0.000 1.110 144 E HN 0.372 nan 8.360 nan 0.000 0.394 145 N N 3.661 122.388 118.700 0.044 0.000 2.776 145 N HA 0.171 4.912 4.740 0.002 0.000 0.245 145 N C -2.232 173.289 175.510 0.017 0.000 1.121 145 N CA -2.227 50.851 53.050 0.046 0.000 0.852 145 N CB 0.995 39.508 38.487 0.043 0.000 1.142 145 N HN 0.196 nan 8.380 nan 0.000 0.514 146 P HA 0.021 nan 4.420 nan 0.000 0.245 146 P C 0.148 177.438 177.300 -0.017 0.000 1.212 146 P CA 0.293 63.395 63.100 0.002 0.000 0.774 146 P CB -0.069 31.642 31.700 0.018 0.000 0.999 147 T N -2.532 112.025 114.554 0.004 0.000 2.874 147 T HA 0.339 4.690 4.350 0.002 0.000 0.281 147 T C -2.110 172.451 174.700 -0.232 0.000 0.994 147 T CA -1.838 60.243 62.100 -0.032 0.000 1.015 147 T CB 1.076 70.044 68.868 0.168 0.000 1.028 147 T HN -0.217 nan 8.240 nan 0.000 0.523 148 P HA 0.208 nan 4.420 nan 0.000 0.253 148 P C -0.899 175.857 177.300 -0.906 0.000 1.260 148 P CA 0.127 62.794 63.100 -0.721 0.000 0.800 148 P CB -0.299 30.894 31.700 -0.844 0.000 1.162 149 Y N -1.950 118.092 120.300 -0.431 0.000 2.487 149 Y HA 0.439 4.990 4.550 0.002 0.000 0.337 149 Y C 0.627 176.368 175.900 -0.266 0.000 1.076 149 Y CA -1.488 56.338 58.100 -0.457 0.000 1.115 149 Y CB 0.476 38.382 38.460 -0.924 0.000 1.235 149 Y HN -0.208 nan 8.280 nan 0.000 0.468 150 Y N 0.592 120.857 120.300 -0.059 0.000 2.411 150 Y HA 0.423 4.973 4.550 -0.001 0.000 0.333 150 Y C -0.121 175.801 175.900 0.037 0.000 1.186 150 Y CA -0.252 57.842 58.100 -0.011 0.000 1.381 150 Y CB 0.706 39.172 38.460 0.010 0.000 1.273 150 Y HN 0.213 nan 8.280 nan 0.000 0.546 151 V N 2.666 122.734 119.914 0.257 0.000 2.525 151 V HA 0.257 4.378 4.120 0.002 0.000 0.299 151 V C -0.499 175.737 176.094 0.236 0.000 1.034 151 V CA -0.984 61.451 62.300 0.224 0.000 0.863 151 V CB 1.934 33.857 31.823 0.166 0.000 0.999 151 V HN 0.767 nan 8.190 nan 0.000 0.423 152 T N 4.618 119.325 114.554 0.254 0.000 2.762 152 T HA 0.402 4.753 4.350 0.002 0.000 0.303 152 T C -0.088 174.776 174.700 0.274 0.000 0.977 152 T CA -0.201 62.058 62.100 0.266 0.000 0.961 152 T CB 0.914 69.946 68.868 0.273 0.000 0.944 152 T HN 0.357 nan 8.240 nan 0.000 0.481 153 V N 6.168 126.244 119.914 0.270 0.000 2.406 153 V HA 0.299 4.420 4.120 0.002 0.000 0.272 153 V C 1.258 177.564 176.094 0.353 0.000 1.043 153 V CA -0.330 62.142 62.300 0.287 0.000 0.915 153 V CB 0.644 32.637 31.823 0.284 0.000 0.988 153 V HN 0.909 nan 8.190 nan 0.000 0.466 154 I N 1.586 122.308 120.570 0.253 0.000 4.181 154 I HA 0.674 4.845 4.170 0.002 0.000 0.331 154 I C 0.768 176.993 176.117 0.179 0.000 1.312 154 I CA 0.119 61.583 61.300 0.275 0.000 1.146 154 I CB 0.740 38.839 38.000 0.165 0.000 1.074 154 I HN 0.599 nan 8.210 nan 0.000 0.402 155 G N 1.838 110.525 108.800 -0.187 0.000 2.718 155 G HA2 0.640 4.601 3.960 0.002 0.000 0.295 155 G HA3 0.640 4.601 3.960 0.002 0.000 0.295 155 G C -2.198 172.246 174.900 -0.760 0.000 1.421 155 G CA -0.502 44.309 45.100 -0.482 0.000 0.902 155 G HN 0.058 nan 8.290 nan 0.000 0.501 156 L N 1.254 121.977 121.223 -0.834 0.000 2.661 156 L HA 0.785 5.126 4.340 0.002 0.000 0.263 156 L C -0.019 176.672 176.870 -0.300 0.000 0.956 156 L CA 0.250 54.760 54.840 -0.549 0.000 0.918 156 L CB 1.423 43.096 42.059 -0.643 0.000 1.280 156 L HN 1.185 nan 8.230 nan 0.000 0.416 157 G N 1.522 110.103 108.800 -0.365 0.000 2.788 157 G HA2 0.502 4.463 3.960 0.002 0.000 0.293 157 G HA3 0.502 4.463 3.960 0.002 0.000 0.293 157 G C 0.208 174.396 174.900 -1.187 0.000 1.392 157 G CA -0.144 44.514 45.100 -0.736 0.000 0.810 157 G HN 0.731 nan 8.290 nan 0.000 0.508 158 G N -0.822 107.151 108.800 -1.379 0.000 2.623 158 G HA2 0.367 4.328 3.960 0.002 0.000 0.214 158 G HA3 0.367 4.328 3.960 0.002 0.000 0.214 158 G C 0.807 175.589 174.900 -0.196 0.000 1.138 158 G CA 1.526 46.216 45.100 -0.683 0.000 0.794 158 G HN 1.398 nan 8.290 nan 0.000 0.535 159 S N -1.946 113.540 115.700 -0.355 0.000 2.697 159 S HA 0.457 4.928 4.470 0.002 0.000 0.289 159 S C 0.503 174.642 174.600 -0.769 0.000 1.149 159 S CA -0.527 57.295 58.200 -0.630 0.000 0.850 159 S CB 2.060 65.027 63.200 -0.388 0.000 1.151 159 S HN -0.038 nan 8.310 nan 0.000 0.491 160 E N 0.815 120.401 120.200 -1.022 0.000 2.038 160 E HA -0.196 4.155 4.350 0.002 0.000 0.195 160 E C 2.504 178.934 176.600 -0.283 0.000 1.000 160 E CA 1.934 58.000 56.400 -0.557 0.000 0.803 160 E CB -0.520 28.937 29.700 -0.406 0.000 0.750 160 E HN 0.788 nan 8.360 nan 0.000 0.448 161 K N 1.145 121.394 120.400 -0.252 0.000 2.097 161 K HA -0.199 4.122 4.320 0.002 0.000 0.206 161 K C 1.783 178.298 176.600 -0.142 0.000 1.049 161 K CA 1.781 57.973 56.287 -0.158 0.000 0.933 161 K CB -0.808 31.614 32.500 -0.130 0.000 0.717 161 K HN 0.209 nan 8.250 nan 0.000 0.442 162 Q N -0.865 118.825 119.800 -0.183 0.000 2.119 162 Q HA -0.009 4.332 4.340 0.002 0.000 0.201 162 Q C 2.380 178.290 176.000 -0.150 0.000 0.972 162 Q CA 1.217 56.926 55.803 -0.157 0.000 0.847 162 Q CB -0.236 28.373 28.738 -0.215 0.000 0.903 162 Q HN 0.614 nan 8.270 nan 0.000 0.433 163 A N 1.316 124.031 122.820 -0.175 0.000 1.969 163 A HA -0.196 4.125 4.320 0.002 0.000 0.218 163 A C 1.678 179.198 177.584 -0.107 0.000 1.169 163 A CA 1.594 53.541 52.037 -0.150 0.000 0.635 163 A CB -0.374 18.576 19.000 -0.083 0.000 0.810 163 A HN 0.673 nan 8.150 nan 0.000 0.445 164 E N -1.065 119.083 120.200 -0.087 0.000 2.415 164 E HA 0.056 4.407 4.350 0.002 0.000 0.197 164 E C 1.171 177.750 176.600 -0.034 0.000 1.007 164 E CA 0.606 56.973 56.400 -0.056 0.000 0.890 164 E CB -0.027 29.637 29.700 -0.060 0.000 0.891 164 E HN 0.708 nan 8.360 nan 0.000 0.496 165 E N 1.349 121.526 120.200 -0.038 0.000 2.332 165 E HA 0.127 4.478 4.350 0.002 0.000 0.202 165 E C 1.009 177.614 176.600 0.008 0.000 0.877 165 E CA 0.143 56.534 56.400 -0.016 0.000 0.979 165 E CB 0.362 30.046 29.700 -0.027 0.000 0.969 165 E HN 0.207 nan 8.360 nan 0.000 0.495 166 G N 2.045 110.846 108.800 0.001 0.000 2.368 166 G HA2 -0.127 3.834 3.960 0.002 0.000 0.233 166 G HA3 -0.127 3.834 3.960 0.002 0.000 0.233 166 G C -0.107 174.853 174.900 0.100 0.000 1.267 166 G CA -0.104 45.020 45.100 0.041 0.000 0.873 166 G HN 0.025 nan 8.290 nan 0.000 0.539 167 E N 0.316 120.586 120.200 0.116 0.000 2.366 167 E HA 0.258 4.609 4.350 0.002 0.000 0.266 167 E C -1.155 175.592 176.600 0.247 0.000 1.015 167 E CA 0.221 56.706 56.400 0.141 0.000 0.906 167 E CB 0.629 30.387 29.700 0.097 0.000 0.979 167 E HN 0.278 nan 8.360 nan 0.000 0.443 168 F N 2.655 122.633 119.950 0.047 0.000 2.615 168 F HA 0.142 4.670 4.527 0.002 0.000 0.312 168 F C -1.033 174.799 175.800 0.054 0.000 1.119 168 F CA -0.979 57.055 58.000 0.057 0.000 0.979 168 F CB 1.350 40.385 39.000 0.059 0.000 1.266 168 F HN 0.331 nan 8.300 nan 0.000 0.444 169 E N 3.551 123.374 120.200 -0.628 0.000 2.194 169 E HA 0.332 4.683 4.350 0.002 0.000 0.284 169 E C -0.834 175.443 176.600 -0.538 0.000 1.035 169 E CA -0.565 55.580 56.400 -0.425 0.000 0.836 169 E CB 0.996 30.503 29.700 -0.321 0.000 1.070 169 E HN 0.529 nan 8.360 nan 0.000 0.401 170 T N 3.093 117.579 114.554 -0.113 0.000 2.916 170 T HA 0.266 4.617 4.350 0.002 0.000 0.303 170 T C -0.036 174.689 174.700 0.042 0.000 1.025 170 T CA -0.345 61.799 62.100 0.073 0.000 1.142 170 T CB 0.665 69.620 68.868 0.145 0.000 0.947 170 T HN 0.495 nan 8.240 nan 0.000 0.544 171 V N 1.827 121.821 119.914 0.135 0.000 2.789 171 V HA 0.731 4.852 4.120 0.002 0.000 0.311 171 V C -0.608 175.599 176.094 0.188 0.000 1.073 171 V CA -1.297 61.078 62.300 0.126 0.000 0.921 171 V CB 2.039 33.921 31.823 0.100 0.000 1.009 171 V HN 0.907 nan 8.190 nan 0.000 0.426 172 M N 5.132 124.844 119.600 0.187 0.000 2.167 172 M HA 0.555 5.036 4.480 0.002 0.000 0.333 172 M C -1.602 174.838 176.300 0.232 0.000 1.030 172 M CA -0.676 54.765 55.300 0.236 0.000 0.963 172 M CB 1.343 34.105 32.600 0.270 0.000 1.589 172 M HN 0.683 nan 8.290 nan 0.000 0.431 173 L N 3.972 125.323 121.223 0.214 0.000 2.281 173 L HA 0.360 4.701 4.340 0.002 0.000 0.285 173 L C 0.342 177.283 176.870 0.119 0.000 1.074 173 L CA -0.133 54.798 54.840 0.151 0.000 0.817 173 L CB 1.203 43.329 42.059 0.111 0.000 1.168 173 L HN 0.805 nan 8.230 nan 0.000 0.434 174 S N 4.646 120.372 115.700 0.044 0.000 2.584 174 S HA 0.209 4.680 4.470 0.002 0.000 0.270 174 S C -2.112 172.284 174.600 -0.340 0.000 1.346 174 S CA -0.781 57.271 58.200 -0.247 0.000 1.018 174 S CB 0.536 63.661 63.200 -0.125 0.000 0.899 174 S HN 0.455 nan 8.310 nan 0.000 0.542 175 P HA 0.144 nan 4.420 nan 0.000 0.268 175 P C -0.319 176.848 177.300 -0.222 0.000 1.208 175 P CA 0.071 62.944 63.100 -0.379 0.000 0.777 175 P CB 0.200 31.623 31.700 -0.462 0.000 0.875 176 R N -0.501 119.904 120.500 -0.157 0.000 3.109 176 R HA -0.141 4.200 4.340 0.002 0.000 0.241 176 R C -0.007 176.252 176.300 -0.070 0.000 0.882 176 R CA 1.076 57.117 56.100 -0.099 0.000 0.604 176 R CB -2.006 28.230 30.300 -0.106 0.000 1.040 176 R HN 0.712 nan 8.270 nan 0.000 0.480 177 S N -1.463 114.208 115.700 -0.049 0.000 2.720 177 S HA 0.725 5.196 4.470 0.002 0.000 0.287 177 S C -0.865 173.738 174.600 0.005 0.000 1.168 177 S CA -0.813 57.373 58.200 -0.023 0.000 0.832 177 S CB 2.479 65.662 63.200 -0.027 0.000 1.166 177 S HN 0.342 nan 8.310 nan 0.000 0.493 178 E N -0.220 119.990 120.200 0.018 0.000 2.383 178 E HA 0.679 5.030 4.350 0.002 0.000 0.275 178 E C -1.394 175.232 176.600 0.042 0.000 0.918 178 E CA -0.903 55.517 56.400 0.034 0.000 0.764 178 E CB 1.904 31.622 29.700 0.030 0.000 1.252 178 E HN 0.707 nan 8.360 nan 0.000 0.449 179 Q N 0.624 120.458 119.800 0.057 0.000 2.418 179 Q HA 0.381 4.722 4.340 0.002 0.000 0.282 179 Q C -1.586 174.457 176.000 0.072 0.000 1.044 179 Q CA -0.688 55.153 55.803 0.062 0.000 0.813 179 Q CB 2.851 31.634 28.738 0.074 0.000 1.428 179 Q HN 0.676 nan 8.270 nan 0.000 0.402 180 T N 1.526 116.118 114.554 0.063 0.000 2.797 180 T HA 0.603 4.954 4.350 0.002 0.000 0.279 180 T C -0.921 173.826 174.700 0.077 0.000 0.991 180 T CA -0.426 61.717 62.100 0.071 0.000 0.979 180 T CB 1.228 70.123 68.868 0.045 0.000 0.943 180 T HN 0.310 nan 8.240 nan 0.000 0.444 181 V N 1.990 121.974 119.914 0.117 0.000 2.769 181 V HA 0.818 4.939 4.120 0.002 0.000 0.312 181 V C 0.361 176.534 176.094 0.132 0.000 1.061 181 V CA -1.215 61.158 62.300 0.121 0.000 0.931 181 V CB 1.761 33.705 31.823 0.201 0.000 1.010 181 V HN 1.015 nan 8.190 nan 0.000 0.433 182 K N 1.218 121.672 120.400 0.091 0.000 2.174 182 K HA 0.836 5.157 4.320 0.002 0.000 0.275 182 K C 0.029 176.714 176.600 0.143 0.000 1.015 182 K CA 0.197 56.531 56.287 0.079 0.000 0.933 182 K CB 1.206 33.728 32.500 0.037 0.000 1.025 182 K HN 1.608 nan 8.250 nan 0.000 0.463 183 S N -1.183 114.586 115.700 0.115 0.000 2.683 183 S HA 0.627 5.098 4.470 0.002 0.000 0.278 183 S C -0.219 174.369 174.600 -0.020 0.000 1.059 183 S CA -0.346 57.937 58.200 0.139 0.000 0.847 183 S CB 0.179 63.561 63.200 0.304 0.000 1.078 183 S HN 2.003 nan 8.310 nan 0.000 0.456 184 A N 1.689 124.435 122.820 -0.123 0.000 2.346 184 A HA 0.499 4.820 4.320 0.002 0.000 0.255 184 A C 0.510 177.738 177.584 -0.594 0.000 1.113 184 A CA -0.277 51.583 52.037 -0.294 0.000 0.798 184 A CB -0.144 18.727 19.000 -0.214 0.000 1.073 184 A HN 0.878 nan 8.150 nan 0.000 0.502 185 N N -0.365 118.072 118.700 -0.438 0.000 2.455 185 N HA 0.349 5.090 4.740 0.002 0.000 0.280 185 N C -1.780 173.540 175.510 -0.318 0.000 1.055 185 N CA 0.131 52.982 53.050 -0.332 0.000 0.961 185 N CB 0.424 38.808 38.487 -0.172 0.000 1.121 185 N HN 0.508 nan 8.380 nan 0.000 0.476 186 Y N 2.181 122.622 120.300 0.236 0.000 2.376 186 Y HA 0.158 4.709 4.550 0.001 0.000 0.340 186 Y C 1.186 177.173 175.900 0.146 0.000 0.965 186 Y CA -1.015 57.184 58.100 0.164 0.000 1.078 186 Y CB 1.571 40.112 38.460 0.136 0.000 1.193 186 Y HN 0.583 nan 8.280 nan 0.000 0.452 187 N N 1.395 120.255 118.700 0.266 0.000 2.084 187 N HA -0.140 4.601 4.740 0.002 0.000 0.190 187 N C 0.387 176.000 175.510 0.172 0.000 1.030 187 N CA 1.704 54.861 53.050 0.177 0.000 0.849 187 N CB 0.131 38.700 38.487 0.137 0.000 1.012 187 N HN 0.670 nan 8.380 nan 0.000 0.423 188 T N -1.456 113.214 114.554 0.193 0.000 3.155 188 T HA 0.512 4.863 4.350 0.002 0.000 0.384 188 T C -2.926 171.843 174.700 0.116 0.000 1.351 188 T CA -2.162 60.014 62.100 0.128 0.000 1.198 188 T CB 1.594 70.545 68.868 0.137 0.000 1.106 188 T HN -0.091 nan 8.240 nan 0.000 0.564 189 P HA 0.254 nan 4.420 nan 0.000 0.268 189 P C -1.147 176.081 177.300 -0.119 0.000 1.205 189 P CA -0.176 62.910 63.100 -0.025 0.000 0.771 189 P CB 0.156 31.712 31.700 -0.240 0.000 0.858 190 Y N 1.864 122.108 120.300 -0.093 0.000 2.361 190 Y HA 0.550 5.101 4.550 0.002 0.000 0.337 190 Y C 0.016 175.868 175.900 -0.080 0.000 0.965 190 Y CA -0.687 57.407 58.100 -0.011 0.000 1.091 190 Y CB 1.667 40.078 38.460 -0.081 0.000 1.182 190 Y HN 0.203 nan 8.280 nan 0.000 0.450 191 L N 2.463 123.789 121.223 0.173 0.000 2.365 191 L HA 0.779 5.120 4.340 0.002 0.000 0.273 191 L C -0.652 176.302 176.870 0.139 0.000 1.000 191 L CA -0.379 54.501 54.840 0.067 0.000 0.819 191 L CB 1.822 43.927 42.059 0.076 0.000 1.284 191 L HN 0.602 nan 8.230 nan 0.000 0.418 192 S N 2.695 118.424 115.700 0.048 0.000 2.532 192 S HA 0.753 5.224 4.470 0.002 0.000 0.301 192 S C -1.219 173.475 174.600 0.156 0.000 1.083 192 S CA -0.364 57.874 58.200 0.063 0.000 1.025 192 S CB 1.096 64.277 63.200 -0.032 0.000 1.056 192 S HN 0.579 nan 8.310 nan 0.000 0.494 193 Y N 1.079 121.384 120.300 0.007 0.000 2.689 193 Y HA 0.755 5.306 4.550 0.002 0.000 0.333 193 Y C -1.398 174.518 175.900 0.027 0.000 1.190 193 Y CA -1.413 56.706 58.100 0.031 0.000 1.063 193 Y CB 0.835 39.310 38.460 0.024 0.000 1.294 193 Y HN 0.440 nan 8.280 nan 0.000 0.466 194 I N 3.474 124.122 120.570 0.130 0.000 2.362 194 I HA 0.293 4.464 4.170 0.002 0.000 0.289 194 I C -0.703 175.512 176.117 0.164 0.000 0.994 194 I CA -0.747 60.580 61.300 0.046 0.000 1.158 194 I CB 1.289 39.356 38.000 0.112 0.000 1.315 194 I HN 0.786 nan 8.210 nan 0.000 0.451 195 N N 3.691 122.431 118.700 0.066 0.000 2.443 195 N HA 0.128 4.869 4.740 0.002 0.000 0.294 195 N C 0.458 176.016 175.510 0.079 0.000 1.289 195 N CA -0.349 52.781 53.050 0.134 0.000 0.966 195 N CB 0.322 38.872 38.487 0.105 0.000 1.122 195 N HN 0.342 nan 8.380 nan 0.000 0.569 196 D N -1.534 118.855 120.400 -0.020 0.000 2.190 196 D HA -0.166 4.475 4.640 0.002 0.000 0.200 196 D C 0.713 176.784 176.300 -0.382 0.000 0.992 196 D CA 1.677 55.522 54.000 -0.258 0.000 0.854 196 D CB -0.331 40.106 40.800 -0.605 0.000 0.936 196 D HN 0.591 nan 8.370 nan 0.000 0.462 197 Y N -1.510 118.823 120.300 0.054 0.000 2.458 197 Y HA 0.390 4.942 4.550 0.003 0.000 0.256 197 Y C 1.850 177.764 175.900 0.023 0.000 1.159 197 Y CA 0.158 58.277 58.100 0.032 0.000 1.261 197 Y CB 0.567 39.030 38.460 0.005 0.000 1.119 197 Y HN 0.002 nan 8.280 nan 0.000 0.524 198 G N -0.225 108.653 108.800 0.130 0.000 2.176 198 G HA2 -0.210 3.751 3.960 0.002 0.000 0.232 198 G HA3 -0.210 3.751 3.960 0.002 0.000 0.232 198 G C 0.659 175.586 174.900 0.043 0.000 0.986 198 G CA -0.282 44.867 45.100 0.083 0.000 0.643 198 G HN 0.720 nan 8.290 nan 0.000 0.522 199 G N -0.362 108.465 108.800 0.045 0.000 2.483 199 G HA2 0.510 4.471 3.960 0.002 0.000 0.248 199 G HA3 0.510 4.471 3.960 0.002 0.000 0.248 199 G C 0.207 175.026 174.900 -0.134 0.000 1.248 199 G CA -0.519 44.560 45.100 -0.036 0.000 0.838 199 G HN 0.460 nan 8.290 nan 0.000 0.566 200 R N 2.363 122.762 120.500 -0.167 0.000 2.860 200 R HA 0.238 4.579 4.340 0.002 0.000 0.282 200 R C -2.409 173.707 176.300 -0.307 0.000 1.408 200 R CA -1.144 54.813 56.100 -0.238 0.000 1.636 200 R CB 1.142 31.368 30.300 -0.123 0.000 1.187 200 R HN 0.379 nan 8.270 nan 0.000 0.611 201 P HA 0.109 nan 4.420 nan 0.000 0.272 201 P C -0.576 176.563 177.300 -0.269 0.000 1.240 201 P CA -0.415 62.457 63.100 -0.380 0.000 0.791 201 P CB 0.909 32.360 31.700 -0.415 0.000 0.978 202 V N 1.949 121.819 119.914 -0.074 0.000 2.540 202 V HA 0.356 4.477 4.120 0.002 0.000 0.302 202 V C -0.096 176.059 176.094 0.101 0.000 1.035 202 V CA -0.565 61.760 62.300 0.041 0.000 0.873 202 V CB 1.454 33.306 31.823 0.048 0.000 0.992 202 V HN 0.344 nan 8.190 nan 0.000 0.428 203 L N 3.236 124.550 121.223 0.152 0.000 2.317 203 L HA 0.591 4.932 4.340 0.002 0.000 0.281 203 L C 0.312 177.164 176.870 -0.030 0.000 1.024 203 L CA -0.212 54.647 54.840 0.031 0.000 0.810 203 L CB 1.995 44.047 42.059 -0.012 0.000 1.240 203 L HN 0.679 nan 8.230 nan 0.000 0.427 204 S N 2.443 117.997 115.700 -0.245 0.000 2.480 204 S HA 0.642 5.113 4.470 0.002 0.000 0.286 204 S C -0.758 173.576 174.600 -0.443 0.000 1.180 204 S CA -0.421 57.474 58.200 -0.508 0.000 1.075 204 S CB 0.298 63.244 63.200 -0.423 0.000 0.996 204 S HN 0.281 nan 8.310 nan 0.000 0.487 205 F N 3.081 122.774 119.950 -0.429 0.000 2.470 205 F HA 0.602 5.129 4.527 0.001 0.000 0.329 205 F C 0.476 176.170 175.800 -0.176 0.000 1.072 205 F CA -0.925 56.935 58.000 -0.234 0.000 0.989 205 F CB 1.968 40.859 39.000 -0.181 0.000 1.193 205 F HN 0.521 nan 8.300 nan 0.000 0.481 206 I N -1.086 119.528 120.570 0.073 0.000 2.465 206 I HA 0.697 4.868 4.170 0.002 0.000 0.291 206 I C -0.823 175.350 176.117 0.094 0.000 1.014 206 I CA -1.197 60.131 61.300 0.047 0.000 1.093 206 I CB 0.376 38.376 38.000 -0.001 0.000 1.267 206 I HN 0.675 nan 8.210 nan 0.000 0.431 207 c N 4.565 123.218 118.600 0.088 0.000 2.355 207 c HA 0.662 5.233 4.570 0.002 0.000 0.332 207 c C 0.534 174.663 174.090 0.065 0.000 1.255 207 c CA -0.269 56.116 56.329 0.094 0.000 1.792 207 c CB 0.530 43.106 42.510 0.109 0.000 2.300 207 c HN 0.992 nan 8.230 nan 0.000 0.515 208 N N 1.223 119.959 118.700 0.061 0.000 2.816 208 N HA 0.492 5.233 4.740 0.002 0.000 0.236 208 N C 0.611 176.146 175.510 0.041 0.000 1.076 208 N CA 1.206 54.282 53.050 0.043 0.000 0.902 208 N CB 0.091 38.600 38.487 0.037 0.000 1.149 208 N HN 1.108 nan 8.380 nan 0.000 0.506 209 G N 1.605 110.428 108.800 0.037 0.000 2.523 209 G HA2 -0.301 3.660 3.960 0.002 0.000 0.271 209 G HA3 -0.301 3.660 3.960 0.002 0.000 0.271 209 G C 0.620 175.541 174.900 0.035 0.000 1.146 209 G CA 0.250 45.368 45.100 0.029 0.000 0.961 209 G HN 0.462 nan 8.290 nan 0.000 0.549 210 S N 1.075 116.790 115.700 0.026 0.000 2.593 210 S HA 0.240 4.711 4.470 0.002 0.000 0.217 210 S C 1.062 175.696 174.600 0.056 0.000 0.966 210 S CA 0.257 58.471 58.200 0.023 0.000 0.914 210 S CB 0.039 63.233 63.200 -0.010 0.000 0.776 210 S HN 0.528 nan 8.310 nan 0.000 0.523 211 R N 1.302 121.839 120.500 0.063 0.000 2.255 211 R HA 0.419 4.760 4.340 0.002 0.000 0.326 211 R C -1.411 174.952 176.300 0.104 0.000 0.986 211 R CA -0.185 55.962 56.100 0.079 0.000 0.847 211 R CB 0.601 30.937 30.300 0.059 0.000 1.111 211 R HN 0.211 nan 8.270 nan 0.000 0.452 212 c N 2.508 121.190 118.600 0.136 0.000 2.417 212 c HA 0.639 5.210 4.570 0.002 0.000 0.324 212 c C 0.158 174.430 174.090 0.304 0.000 1.240 212 c CA -0.754 55.688 56.329 0.188 0.000 1.632 212 c CB 1.249 43.854 42.510 0.158 0.000 2.241 212 c HN 0.895 nan 8.230 nan 0.000 0.499 213 S N 0.936 116.807 115.700 0.285 0.000 2.667 213 S HA 0.769 5.240 4.470 0.002 0.000 0.292 213 S C -0.891 173.635 174.600 -0.123 0.000 1.126 213 S CA -0.668 57.642 58.200 0.182 0.000 0.881 213 S CB 0.687 63.922 63.200 0.058 0.000 1.132 213 S HN 0.550 nan 8.310 nan 0.000 0.492 214 V N 1.801 121.444 119.914 -0.451 0.000 2.585 214 V HA 0.486 4.606 4.120 0.002 0.000 0.296 214 V C 1.170 177.073 176.094 -0.318 0.000 1.035 214 V CA 0.154 62.065 62.300 -0.648 0.000 1.084 214 V CB -0.554 30.926 31.823 -0.572 0.000 0.953 214 V HN 1.173 nan 8.190 nan 0.000 0.483 215 K N 2.914 123.142 120.400 -0.288 0.000 2.448 215 K HA 0.607 4.928 4.320 0.002 0.000 0.278 215 K C 0.106 176.626 176.600 -0.134 0.000 1.009 215 K CA 0.500 56.688 56.287 -0.165 0.000 0.995 215 K CB 0.104 32.518 32.500 -0.143 0.000 0.917 215 K HN 1.376 nan 8.250 nan 0.000 0.481 216 K N 0.000 120.344 120.400 -0.093 0.000 2.780 216 K HA 0.000 4.321 4.320 0.002 0.000 0.191 216 K CA 0.000 nan 56.287 nan 0.000 0.838 216 K CB 0.000 nan 32.500 nan 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543