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 2uy7_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 RcSVKKE 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 0.000 177.397 177.584 -0.311 0.000 1.274 1 A CA 0.000 51.739 52.037 -0.497 0.000 0.836 1 A CB 0.000 18.184 19.000 -1.360 0.000 0.831 2 V N 2.993 122.767 119.914 -0.233 0.000 2.614 2 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 2 V C 0.434 176.500 176.094 -0.047 0.000 1.049 2 V CA 0.683 62.928 62.300 -0.091 0.000 1.038 2 V CB 1.028 32.845 31.823 -0.010 0.000 0.980 2 V HN 0.928 nan 8.190 nan 0.000 0.481 3 S N 4.710 120.398 115.700 -0.021 0.000 2.618 3 S HA 0.750 5.220 4.470 -0.000 0.000 0.277 3 S C -0.984 173.632 174.600 0.026 0.000 1.138 3 S CA -0.858 57.341 58.200 -0.001 0.000 0.844 3 S CB 1.766 64.959 63.200 -0.013 0.000 1.127 3 S HN 0.506 nan 8.310 nan 0.000 0.474 4 L N 0.907 122.154 121.223 0.041 0.000 2.365 4 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 4 L C 0.396 177.287 176.870 0.034 0.000 1.033 4 L CA -0.617 54.260 54.840 0.061 0.000 0.802 4 L CB 1.557 43.676 42.059 0.101 0.000 1.267 4 L HN 1.060 nan 8.230 nan 0.000 0.457 5 D N -0.006 120.407 120.400 0.022 0.000 2.367 5 D HA 0.011 4.651 4.640 -0.000 0.000 0.207 5 D C 0.235 176.547 176.300 0.019 0.000 1.034 5 D CA 0.066 54.074 54.000 0.013 0.000 0.861 5 D CB 0.393 41.193 40.800 0.001 0.000 0.943 5 D HN 0.355 nan 8.370 nan 0.000 0.515 6 R N -0.628 119.886 120.500 0.023 0.000 2.764 6 R HA 0.366 4.706 4.340 -0.000 0.000 0.270 6 R C 0.235 176.563 176.300 0.047 0.000 1.014 6 R CA -0.338 55.782 56.100 0.034 0.000 0.904 6 R CB 0.028 30.344 30.300 0.026 0.000 1.236 6 R HN -0.103 nan 8.270 nan 0.000 0.466 7 T N -2.018 112.571 114.554 0.058 0.000 3.081 7 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 7 T C 0.559 175.302 174.700 0.071 0.000 1.100 7 T CA 0.008 62.148 62.100 0.067 0.000 1.038 7 T CB -0.154 68.757 68.868 0.072 0.000 0.962 7 T HN 0.728 nan 8.240 nan 0.000 0.516 8 R N -0.445 120.095 120.500 0.067 0.000 2.663 8 R HA 0.734 5.074 4.340 -0.000 0.000 0.267 8 R C -2.183 174.147 176.300 0.049 0.000 1.038 8 R CA -1.036 55.101 56.100 0.062 0.000 0.886 8 R CB 1.093 31.503 30.300 0.184 0.000 1.249 8 R HN 0.074 nan 8.270 nan 0.000 0.463 9 A N 1.992 124.819 122.820 0.013 0.000 2.371 9 A HA 0.639 4.958 4.320 -0.000 0.000 0.311 9 A C -1.063 176.595 177.584 0.123 0.000 1.068 9 A CA -0.789 51.260 52.037 0.019 0.000 0.744 9 A CB 2.155 21.113 19.000 -0.070 0.000 1.239 9 A HN 0.381 nan 8.150 nan 0.000 0.435 10 V N 2.467 122.458 119.914 0.129 0.000 2.384 10 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 10 V C -0.797 175.375 176.094 0.131 0.000 1.020 10 V CA -0.209 62.205 62.300 0.190 0.000 0.850 10 V CB 1.044 32.935 31.823 0.113 0.000 0.987 10 V HN 0.777 nan 8.190 nan 0.000 0.436 11 F N 4.557 124.533 119.950 0.044 0.000 2.350 11 F HA 0.396 4.923 4.527 -0.000 0.000 0.365 11 F C 0.523 176.279 175.800 -0.073 0.000 1.122 11 F CA -0.639 57.365 58.000 0.006 0.000 1.139 11 F CB 0.761 39.804 39.000 0.072 0.000 1.220 11 F HN 0.579 nan 8.300 nan 0.000 0.499 12 D N 4.613 124.906 120.400 -0.178 0.000 2.363 12 D HA 0.078 4.718 4.640 -0.000 0.000 0.263 12 D C 1.297 177.596 176.300 -0.001 0.000 1.258 12 D CA 0.259 54.193 54.000 -0.111 0.000 0.907 12 D CB 1.596 42.305 40.800 -0.153 0.000 1.107 12 D HN 0.778 nan 8.370 nan 0.000 0.495 13 G N 2.491 111.275 108.800 -0.027 0.000 2.559 13 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 13 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 13 G C 1.346 176.320 174.900 0.124 0.000 1.126 13 G CA 0.829 45.961 45.100 0.054 0.000 0.778 13 G HN 0.549 nan 8.290 nan 0.000 0.543 14 S N -0.664 115.060 115.700 0.041 0.000 2.561 14 S HA 0.154 4.624 4.470 -0.000 0.000 0.225 14 S C 0.668 175.294 174.600 0.042 0.000 0.977 14 S CA 0.146 58.370 58.200 0.039 0.000 0.926 14 S CB 0.293 63.497 63.200 0.007 0.000 0.769 14 S HN 0.234 nan 8.310 nan 0.000 0.533 15 E N 0.806 121.027 120.200 0.036 0.000 2.243 15 E HA 0.434 4.784 4.350 -0.000 0.000 0.260 15 E C 0.198 176.879 176.600 0.135 0.000 0.985 15 E CA -0.701 55.703 56.400 0.006 0.000 0.858 15 E CB 1.059 30.671 29.700 -0.146 0.000 1.210 15 E HN 0.043 nan 8.360 nan 0.000 0.411 16 K N -0.117 120.351 120.400 0.112 0.000 2.354 16 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 16 K C 0.469 177.233 176.600 0.272 0.000 1.038 16 K CA 0.237 56.644 56.287 0.199 0.000 1.052 16 K CB 0.524 33.089 32.500 0.110 0.000 0.861 16 K HN 0.531 nan 8.250 nan 0.000 0.535 17 S N -0.108 115.661 115.700 0.115 0.000 2.615 17 S HA 0.637 5.107 4.470 -0.000 0.000 0.268 17 S C -0.861 173.638 174.600 -0.169 0.000 1.146 17 S CA -1.102 57.150 58.200 0.087 0.000 0.818 17 S CB 1.633 64.887 63.200 0.090 0.000 1.111 17 S HN 0.161 nan 8.310 nan 0.000 0.465 18 M N -0.215 119.306 119.600 -0.131 0.000 2.682 18 M HA 0.759 5.239 4.480 -0.000 0.000 0.272 18 M C -1.367 174.876 176.300 -0.094 0.000 1.232 18 M CA -0.652 54.538 55.300 -0.183 0.000 0.849 18 M CB 1.676 34.072 32.600 -0.339 0.000 1.695 18 M HN 0.928 nan 8.290 nan 0.000 0.481 19 T N 0.023 114.519 114.554 -0.096 0.000 2.924 19 T HA 0.821 5.171 4.350 -0.000 0.000 0.291 19 T C -1.154 173.480 174.700 -0.111 0.000 1.045 19 T CA -0.808 61.245 62.100 -0.080 0.000 1.015 19 T CB 1.843 70.683 68.868 -0.047 0.000 1.103 19 T HN 0.531 nan 8.240 nan 0.000 0.496 20 L N 1.965 123.111 121.223 -0.129 0.000 2.362 20 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 20 L C -0.537 176.290 176.870 -0.073 0.000 0.998 20 L CA -0.526 54.222 54.840 -0.154 0.000 0.820 20 L CB 1.727 43.585 42.059 -0.334 0.000 1.270 20 L HN 0.745 nan 8.230 nan 0.000 0.415 21 D N 3.892 124.265 120.400 -0.045 0.000 2.264 21 D HA 0.482 5.122 4.640 -0.000 0.000 0.250 21 D C 0.030 176.335 176.300 0.008 0.000 1.113 21 D CA 0.116 54.108 54.000 -0.013 0.000 0.871 21 D CB 1.612 42.406 40.800 -0.010 0.000 1.167 21 D HN 0.464 nan 8.370 nan 0.000 0.447 22 I N -1.643 118.942 120.570 0.025 0.000 2.957 22 I HA 0.713 4.883 4.170 -0.000 0.000 0.310 22 I C -0.439 175.692 176.117 0.024 0.000 1.063 22 I CA -0.770 60.553 61.300 0.039 0.000 1.033 22 I CB 2.359 40.400 38.000 0.068 0.000 1.230 22 I HN 0.163 nan 8.210 nan 0.000 0.447 23 S N 2.278 117.987 115.700 0.016 0.000 2.541 23 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 23 S C -1.487 173.103 174.600 -0.017 0.000 1.133 23 S CA -0.730 57.471 58.200 0.002 0.000 0.876 23 S CB 1.708 64.906 63.200 -0.005 0.000 1.105 23 S HN 0.822 nan 8.310 nan 0.000 0.470 24 N N 2.364 121.052 118.700 -0.020 0.000 2.546 24 N HA 0.295 5.035 4.740 -0.000 0.000 0.238 24 N C -0.401 175.069 175.510 -0.067 0.000 0.984 24 N CA -0.394 52.622 53.050 -0.056 0.000 0.935 24 N CB 0.961 39.442 38.487 -0.009 0.000 1.122 24 N HN 0.599 nan 8.380 nan 0.000 0.510 25 D N 1.437 121.776 120.400 -0.101 0.000 2.349 25 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 25 D C -0.092 176.159 176.300 -0.083 0.000 1.029 25 D CA 0.364 54.318 54.000 -0.077 0.000 0.879 25 D CB -0.064 40.694 40.800 -0.071 0.000 0.906 25 D HN 0.554 nan 8.370 nan 0.000 0.528 26 N N 1.018 119.648 118.700 -0.117 0.000 2.455 26 N HA 0.048 4.788 4.740 -0.000 0.000 0.280 26 N C 0.979 176.487 175.510 -0.002 0.000 1.055 26 N CA -0.357 52.650 53.050 -0.071 0.000 0.961 26 N CB 0.818 39.237 38.487 -0.114 0.000 1.121 26 N HN -0.107 nan 8.380 nan 0.000 0.476 27 K N 1.755 122.164 120.400 0.015 0.000 2.358 27 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 27 K C 0.441 177.065 176.600 0.040 0.000 1.025 27 K CA 0.374 56.676 56.287 0.024 0.000 1.104 27 K CB 0.454 32.963 32.500 0.014 0.000 0.855 27 K HN 0.579 nan 8.250 nan 0.000 0.531 28 Q N 0.423 120.260 119.800 0.060 0.000 2.471 28 Q HA 0.318 4.658 4.340 -0.000 0.000 0.241 28 Q C 0.085 176.135 176.000 0.082 0.000 0.886 28 Q CA 0.153 55.994 55.803 0.064 0.000 0.953 28 Q CB 0.788 29.563 28.738 0.060 0.000 1.108 28 Q HN 0.179 nan 8.270 nan 0.000 0.575 29 L N 1.777 123.084 121.223 0.139 0.000 2.371 29 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 29 L C -2.528 174.475 176.870 0.221 0.000 1.006 29 L CA -2.418 52.507 54.840 0.142 0.000 0.818 29 L CB 2.210 44.332 42.059 0.105 0.000 1.354 29 L HN -0.132 nan 8.230 nan 0.000 0.415 30 P HA 0.239 nan 4.420 nan 0.000 0.278 30 P C -1.758 175.641 177.300 0.165 0.000 1.238 30 P CA -0.158 63.031 63.100 0.148 0.000 0.794 30 P CB 0.926 32.662 31.700 0.061 0.000 0.955 31 Y N -0.007 120.306 120.300 0.021 0.000 2.524 31 Y HA 0.393 4.943 4.550 0.000 0.000 0.347 31 Y C 0.424 176.341 175.900 0.028 0.000 1.005 31 Y CA -0.857 57.257 58.100 0.023 0.000 1.025 31 Y CB 1.871 40.346 38.460 0.024 0.000 1.275 31 Y HN 0.145 nan 8.280 nan 0.000 0.460 32 L N 2.607 123.921 121.223 0.152 0.000 2.379 32 L HA 0.820 5.160 4.340 -0.000 0.000 0.269 32 L C -0.240 176.712 176.870 0.137 0.000 1.084 32 L CA -0.941 53.966 54.840 0.111 0.000 0.802 32 L CB 1.189 43.288 42.059 0.066 0.000 1.175 32 L HN 0.747 nan 8.230 nan 0.000 0.448 33 A N 2.780 125.668 122.820 0.114 0.000 2.353 33 A HA 0.587 4.907 4.320 -0.000 0.000 0.299 33 A C -0.971 176.682 177.584 0.115 0.000 1.089 33 A CA -0.583 51.521 52.037 0.112 0.000 0.736 33 A CB 1.197 20.256 19.000 0.098 0.000 1.195 33 A HN 0.725 nan 8.150 nan 0.000 0.447 34 Q N 0.704 120.588 119.800 0.141 0.000 2.245 34 Q HA 0.726 5.066 4.340 -0.000 0.000 0.256 34 Q C -0.375 175.725 176.000 0.166 0.000 0.942 34 Q CA -0.625 55.300 55.803 0.204 0.000 0.896 34 Q CB 2.382 31.302 28.738 0.303 0.000 1.272 34 Q HN 0.921 nan 8.270 nan 0.000 0.442 35 A N 2.240 125.171 122.820 0.184 0.000 2.449 35 A HA 0.840 5.160 4.320 -0.000 0.000 0.302 35 A C -1.867 175.812 177.584 0.160 0.000 1.048 35 A CA -0.541 51.471 52.037 -0.041 0.000 0.708 35 A CB 0.888 19.929 19.000 0.067 0.000 1.274 35 A HN 0.795 nan 8.150 nan 0.000 0.410 36 W N 1.367 122.539 121.300 -0.212 0.000 2.989 36 W HA 0.735 5.395 4.660 -0.000 0.000 0.344 36 W C -2.086 174.387 176.519 -0.077 0.000 1.233 36 W CA -0.907 56.386 57.345 -0.087 0.000 1.187 36 W CB 0.494 29.915 29.460 -0.064 0.000 1.443 36 W HN 0.463 nan 8.180 nan 0.000 0.573 37 I N 1.854 122.563 120.570 0.233 0.000 2.607 37 I HA 0.510 4.680 4.170 -0.000 0.000 0.305 37 I C -0.259 176.043 176.117 0.309 0.000 0.995 37 I CA -1.265 60.143 61.300 0.180 0.000 1.148 37 I CB 1.349 39.431 38.000 0.137 0.000 1.323 37 I HN 0.654 nan 8.210 nan 0.000 0.461 38 E N 2.678 123.055 120.200 0.295 0.000 2.343 38 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 38 E C -0.633 176.181 176.600 0.356 0.000 0.895 38 E CA -0.748 55.834 56.400 0.303 0.000 0.767 38 E CB 2.644 32.489 29.700 0.242 0.000 1.248 38 E HN 0.683 nan 8.360 nan 0.000 0.440 39 N N 0.488 119.336 118.700 0.247 0.000 2.322 39 N HA -0.021 4.719 4.740 -0.000 0.000 0.270 39 N C 0.805 176.364 175.510 0.081 0.000 1.286 39 N CA -0.301 52.820 53.050 0.120 0.000 0.948 39 N CB 0.585 39.107 38.487 0.057 0.000 1.164 39 N HN 0.626 nan 8.380 nan 0.000 0.551 40 E N -0.447 119.704 120.200 -0.082 0.000 2.331 40 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 40 E C 0.128 176.803 176.600 0.125 0.000 1.008 40 E CA 1.090 57.507 56.400 0.028 0.000 0.843 40 E CB -0.358 29.308 29.700 -0.056 0.000 0.761 40 E HN 0.488 nan 8.360 nan 0.000 0.507 41 N N 0.908 119.643 118.700 0.059 0.000 2.251 41 N HA 0.023 4.763 4.740 -0.000 0.000 0.217 41 N C -0.487 175.011 175.510 -0.019 0.000 1.124 41 N CA 0.138 53.203 53.050 0.025 0.000 0.843 41 N CB 0.687 39.184 38.487 0.017 0.000 1.024 41 N HN 0.227 nan 8.380 nan 0.000 0.501 42 Q N 0.049 119.828 119.800 -0.035 0.000 2.481 42 Q HA -0.191 4.149 4.340 -0.000 0.000 0.272 42 Q C -1.064 174.938 176.000 0.004 0.000 1.157 42 Q CA 0.884 56.624 55.803 -0.105 0.000 0.935 42 Q CB -1.468 27.108 28.738 -0.268 0.000 1.338 42 Q HN 0.511 nan 8.270 nan 0.000 0.494 43 E N 0.706 120.936 120.200 0.051 0.000 2.175 43 E HA 0.284 4.634 4.350 -0.000 0.000 0.278 43 E C -0.475 176.190 176.600 0.108 0.000 0.969 43 E CA -0.682 55.752 56.400 0.057 0.000 0.796 43 E CB 1.056 30.779 29.700 0.039 0.000 1.104 43 E HN 0.049 nan 8.360 nan 0.000 0.395 44 K N 2.031 122.489 120.400 0.098 0.000 2.524 44 K HA 0.055 4.375 4.320 -0.000 0.000 0.279 44 K C -0.447 176.217 176.600 0.107 0.000 0.993 44 K CA 0.352 56.714 56.287 0.125 0.000 1.030 44 K CB 0.326 32.807 32.500 -0.031 0.000 0.891 44 K HN 0.292 nan 8.250 nan 0.000 0.488 45 I N 4.648 125.311 120.570 0.154 0.000 2.410 45 I HA 0.078 4.248 4.170 -0.000 0.000 0.286 45 I C 0.525 176.698 176.117 0.094 0.000 1.009 45 I CA -0.181 61.190 61.300 0.119 0.000 1.111 45 I CB 1.478 39.576 38.000 0.164 0.000 1.262 45 I HN 0.573 nan 8.210 nan 0.000 0.443 46 I N 3.610 124.211 120.570 0.052 0.000 3.339 46 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 46 I C 1.425 177.558 176.117 0.027 0.000 1.201 46 I CA 0.755 62.077 61.300 0.036 0.000 1.434 46 I CB -1.060 36.946 38.000 0.010 0.000 1.152 46 I HN 0.611 nan 8.210 nan 0.000 0.443 47 T N -0.638 113.928 114.554 0.020 0.000 3.269 47 T HA 0.618 4.968 4.350 -0.000 0.000 0.269 47 T C 0.662 175.361 174.700 -0.001 0.000 0.993 47 T CA 0.032 62.137 62.100 0.009 0.000 0.909 47 T CB -0.085 68.786 68.868 0.006 0.000 1.115 47 T HN 0.578 nan 8.240 nan 0.000 0.543 48 G N 2.681 111.476 108.800 -0.008 0.000 2.498 48 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.651 48 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.651 48 G C -2.283 172.601 174.900 -0.027 0.000 1.284 48 G CA -0.375 44.699 45.100 -0.044 0.000 0.950 48 G HN 0.108 nan 8.290 nan 0.000 0.511 49 P HA 0.215 nan 4.420 nan 0.000 0.245 49 P C 0.327 177.445 177.300 -0.304 0.000 1.212 49 P CA 0.682 63.682 63.100 -0.166 0.000 0.774 49 P CB 0.321 31.920 31.700 -0.168 0.000 0.999 50 V N 1.125 120.814 119.914 -0.374 0.000 2.540 50 V HA 0.337 4.457 4.120 -0.000 0.000 0.302 50 V C -0.020 175.954 176.094 -0.199 0.000 1.035 50 V CA -0.714 61.323 62.300 -0.437 0.000 0.873 50 V CB 1.964 33.312 31.823 -0.792 0.000 0.992 50 V HN -0.217 nan 8.190 nan 0.000 0.428 51 I N 3.425 123.931 120.570 -0.108 0.000 2.569 51 I HA 0.788 4.958 4.170 -0.000 0.000 0.296 51 I C 0.227 176.377 176.117 0.056 0.000 1.028 51 I CA -0.430 60.868 61.300 -0.005 0.000 1.082 51 I CB 2.059 40.063 38.000 0.007 0.000 1.264 51 I HN 0.693 nan 8.210 nan 0.000 0.429 52 A N 3.222 126.110 122.820 0.112 0.000 2.303 52 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 52 A C -0.386 177.284 177.584 0.143 0.000 1.192 52 A CA -0.477 51.664 52.037 0.174 0.000 0.821 52 A CB 1.116 20.280 19.000 0.274 0.000 1.188 52 A HN 0.645 nan 8.150 nan 0.000 0.492 53 T N 3.895 118.524 114.554 0.125 0.000 2.921 53 T HA 0.719 5.069 4.350 -0.000 0.000 0.297 53 T C -3.179 171.579 174.700 0.096 0.000 1.013 53 T CA -1.743 60.416 62.100 0.098 0.000 0.990 53 T CB 1.855 70.766 68.868 0.071 0.000 1.023 53 T HN 0.454 nan 8.240 nan 0.000 0.447 54 P HA 0.372 nan 4.420 nan 0.000 0.282 54 P C -2.125 175.239 177.300 0.107 0.000 1.249 54 P CA -1.627 61.524 63.100 0.085 0.000 0.806 54 P CB 1.168 32.910 31.700 0.070 0.000 0.984 55 P HA -0.083 nan 4.420 nan 0.000 0.217 55 P C 0.526 177.901 177.300 0.124 0.000 1.150 55 P CA 1.211 64.386 63.100 0.125 0.000 0.832 55 P CB 0.399 32.155 31.700 0.093 0.000 0.787 56 V N -0.233 119.736 119.914 0.092 0.000 2.971 56 V HA 0.480 4.600 4.120 -0.000 0.000 0.309 56 V C -1.664 174.474 176.094 0.073 0.000 1.130 56 V CA -0.695 61.656 62.300 0.086 0.000 0.964 56 V CB 2.257 34.119 31.823 0.066 0.000 1.029 56 V HN 0.211 nan 8.190 nan 0.000 0.427 57 Q N 4.718 124.563 119.800 0.075 0.000 2.522 57 Q HA 0.572 4.912 4.340 -0.000 0.000 0.285 57 Q C -1.352 174.688 176.000 0.067 0.000 0.982 57 Q CA -0.986 54.856 55.803 0.065 0.000 0.805 57 Q CB 2.216 30.994 28.738 0.067 0.000 1.457 57 Q HN 0.745 nan 8.270 nan 0.000 0.394 58 R N 1.636 122.170 120.500 0.058 0.000 2.368 58 R HA 0.569 4.909 4.340 -0.000 0.000 0.302 58 R C -1.246 175.094 176.300 0.067 0.000 1.002 58 R CA -0.491 55.646 56.100 0.061 0.000 0.929 58 R CB 0.847 31.174 30.300 0.045 0.000 1.073 58 R HN 0.731 nan 8.270 nan 0.000 0.464 59 L N 4.614 125.888 121.223 0.086 0.000 2.342 59 L HA 0.329 4.669 4.340 -0.000 0.000 0.276 59 L C -0.034 176.889 176.870 0.088 0.000 0.997 59 L CA -0.935 53.953 54.840 0.080 0.000 0.838 59 L CB 1.676 43.784 42.059 0.082 0.000 1.224 59 L HN 0.585 nan 8.230 nan 0.000 0.416 60 E N 3.266 123.505 120.200 0.065 0.000 2.428 60 E HA 0.141 4.491 4.350 -0.000 0.000 0.257 60 E C -2.239 174.401 176.600 0.067 0.000 1.197 60 E CA -1.905 54.532 56.400 0.062 0.000 0.974 60 E CB -0.008 29.718 29.700 0.043 0.000 0.976 60 E HN 0.248 nan 8.360 nan 0.000 0.463 61 P HA -0.027 nan 4.420 nan 0.000 0.262 61 P C 0.674 177.995 177.300 0.035 0.000 1.182 61 P CA 1.446 64.582 63.100 0.060 0.000 0.761 61 P CB 0.250 31.984 31.700 0.057 0.000 0.795 62 G N 2.309 111.122 108.800 0.022 0.000 2.220 62 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.269 62 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.269 62 G C 0.549 175.456 174.900 0.012 0.000 0.977 62 G CA 0.144 45.251 45.100 0.010 0.000 0.634 62 G HN 0.865 nan 8.290 nan 0.000 0.539 63 A N 0.012 122.844 122.820 0.021 0.000 2.483 63 A HA 0.532 4.852 4.320 -0.000 0.000 0.238 63 A C 0.653 178.248 177.584 0.018 0.000 1.070 63 A CA 0.626 52.676 52.037 0.022 0.000 0.770 63 A CB 0.395 19.414 19.000 0.031 0.000 1.008 63 A HN 0.258 nan 8.150 nan 0.000 0.497 64 K N 0.685 121.095 120.400 0.016 0.000 2.208 64 K HA 0.750 5.070 4.320 -0.000 0.000 0.247 64 K C -0.139 176.473 176.600 0.020 0.000 0.953 64 K CA -0.342 55.954 56.287 0.014 0.000 0.837 64 K CB 1.768 34.273 32.500 0.009 0.000 1.131 64 K HN 0.760 nan 8.250 nan 0.000 0.431 65 S N 0.480 116.194 115.700 0.023 0.000 2.800 65 S HA 0.734 5.204 4.470 -0.000 0.000 0.293 65 S C -1.743 172.873 174.600 0.026 0.000 1.209 65 S CA -0.738 57.478 58.200 0.027 0.000 0.884 65 S CB 0.950 64.173 63.200 0.038 0.000 1.244 65 S HN 0.616 nan 8.310 nan 0.000 0.540 66 M N 0.605 120.224 119.600 0.032 0.000 2.622 66 M HA 0.799 5.279 4.480 -0.000 0.000 0.276 66 M C -2.038 174.290 176.300 0.046 0.000 1.265 66 M CA -0.793 54.523 55.300 0.027 0.000 0.850 66 M CB 1.698 34.303 32.600 0.009 0.000 1.720 66 M HN 0.314 nan 8.290 nan 0.000 0.465 67 V N 1.522 121.461 119.914 0.042 0.000 2.588 67 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 67 V C -0.613 175.497 176.094 0.026 0.000 1.042 67 V CA -0.594 61.753 62.300 0.078 0.000 0.877 67 V CB 1.981 33.915 31.823 0.186 0.000 0.996 67 V HN 0.894 nan 8.190 nan 0.000 0.425 68 R N 3.556 124.085 120.500 0.049 0.000 2.368 68 R HA 0.618 4.958 4.340 -0.000 0.000 0.302 68 R C -1.602 174.735 176.300 0.061 0.000 1.002 68 R CA -0.712 55.408 56.100 0.034 0.000 0.929 68 R CB 1.124 31.448 30.300 0.039 0.000 1.073 68 R HN 0.483 nan 8.270 nan 0.000 0.464 69 L N 3.502 124.763 121.223 0.064 0.000 2.287 69 L HA 0.407 4.747 4.340 -0.000 0.000 0.287 69 L C -0.604 176.414 176.870 0.247 0.000 1.022 69 L CA 0.225 55.146 54.840 0.136 0.000 0.814 69 L CB 1.479 43.632 42.059 0.157 0.000 1.217 69 L HN 0.837 nan 8.230 nan 0.000 0.420 70 S N 0.595 116.392 115.700 0.162 0.000 2.661 70 S HA 0.947 5.417 4.470 -0.000 0.000 0.285 70 S C -0.323 174.278 174.600 0.003 0.000 1.138 70 S CA -0.627 57.672 58.200 0.166 0.000 0.855 70 S CB 1.977 65.238 63.200 0.103 0.000 1.136 70 S HN 0.557 nan 8.310 nan 0.000 0.484 71 T N -1.222 113.332 114.554 0.001 0.000 2.924 71 T HA 0.794 5.144 4.350 -0.000 0.000 0.291 71 T C 0.143 174.811 174.700 -0.054 0.000 1.045 71 T CA -0.474 61.555 62.100 -0.119 0.000 1.015 71 T CB 1.200 69.966 68.868 -0.169 0.000 1.103 71 T HN 1.030 nan 8.240 nan 0.000 0.496 72 T N -1.128 113.378 114.554 -0.080 0.000 2.897 72 T HA 0.513 4.863 4.350 -0.000 0.000 0.278 72 T C -1.889 172.788 174.700 -0.038 0.000 0.981 72 T CA -1.911 60.164 62.100 -0.042 0.000 0.973 72 T CB 0.616 69.459 68.868 -0.043 0.000 1.092 72 T HN 0.321 nan 8.240 nan 0.000 0.543 73 P HA -0.043 nan 4.420 nan 0.000 0.218 73 P C 0.935 178.222 177.300 -0.021 0.000 1.148 73 P CA 0.851 63.945 63.100 -0.009 0.000 0.822 73 P CB -0.048 31.651 31.700 -0.001 0.000 0.784 74 D N -1.060 119.320 120.400 -0.033 0.000 2.384 74 D HA -0.105 4.535 4.640 -0.000 0.000 0.222 74 D C 1.620 177.880 176.300 -0.067 0.000 0.976 74 D CA 0.464 54.442 54.000 -0.038 0.000 0.915 74 D CB -0.477 40.304 40.800 -0.031 0.000 0.896 74 D HN 0.147 nan 8.370 nan 0.000 0.523 75 I N 1.031 121.537 120.570 -0.106 0.000 2.657 75 I HA -0.240 3.930 4.170 -0.000 0.000 0.261 75 I C 2.052 178.089 176.117 -0.133 0.000 1.212 75 I CA 0.936 62.113 61.300 -0.205 0.000 1.453 75 I CB -0.256 37.584 38.000 -0.267 0.000 1.092 75 I HN -0.092 nan 8.210 nan 0.000 0.452 76 S N -0.613 115.062 115.700 -0.042 0.000 2.481 76 S HA -0.069 4.400 4.470 -0.000 0.000 0.231 76 S C 1.865 176.468 174.600 0.005 0.000 0.996 76 S CA 0.283 58.488 58.200 0.009 0.000 0.942 76 S CB -0.413 62.800 63.200 0.021 0.000 0.768 76 S HN 0.362 nan 8.310 nan 0.000 0.520 77 K N 1.170 121.561 120.400 -0.016 0.000 2.217 77 K HA 0.219 4.539 4.320 -0.000 0.000 0.202 77 K C 0.862 177.463 176.600 0.000 0.000 1.051 77 K CA 0.102 56.385 56.287 -0.006 0.000 0.952 77 K CB -0.659 31.835 32.500 -0.010 0.000 0.736 77 K HN 0.468 nan 8.250 nan 0.000 0.453 78 L N 3.728 124.942 121.223 -0.016 0.000 2.483 78 L HA 0.023 4.363 4.340 -0.000 0.000 0.275 78 L C -1.808 175.096 176.870 0.057 0.000 1.220 78 L CA -1.514 53.332 54.840 0.010 0.000 0.833 78 L CB -0.267 41.771 42.059 -0.034 0.000 1.102 78 L HN 0.002 nan 8.230 nan 0.000 0.490 79 P HA -0.047 nan 4.420 nan 0.000 0.267 79 P C -0.690 176.665 177.300 0.092 0.000 1.200 79 P CA -0.107 63.026 63.100 0.054 0.000 0.772 79 P CB 0.684 32.402 31.700 0.030 0.000 0.855 80 Q N 1.155 120.991 119.800 0.060 0.000 2.219 80 Q HA 0.050 4.390 4.340 -0.000 0.000 0.209 80 Q C 0.167 176.170 176.000 0.005 0.000 0.854 80 Q CA 0.475 56.317 55.803 0.065 0.000 0.960 80 Q CB 0.183 28.956 28.738 0.058 0.000 1.116 80 Q HN 0.599 nan 8.270 nan 0.000 0.500 81 D N -0.397 119.987 120.400 -0.027 0.000 2.479 81 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 81 D C 0.212 176.422 176.300 -0.151 0.000 1.177 81 D CA -0.245 53.705 54.000 -0.083 0.000 0.830 81 D CB 0.358 41.117 40.800 -0.070 0.000 1.014 81 D HN 0.113 nan 8.370 nan 0.000 0.503 82 R N -1.488 118.936 120.500 -0.127 0.000 2.712 82 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 82 R C -1.143 175.118 176.300 -0.065 0.000 1.032 82 R CA -0.925 55.061 56.100 -0.190 0.000 0.874 82 R CB 1.019 31.219 30.300 -0.166 0.000 1.256 82 R HN -0.194 nan 8.270 nan 0.000 0.468 83 E N 0.864 121.030 120.200 -0.056 0.000 2.392 83 E HA 0.292 4.642 4.350 -0.000 0.000 0.259 83 E C -0.579 176.256 176.600 0.391 0.000 1.108 83 E CA -0.255 56.273 56.400 0.213 0.000 0.916 83 E CB 1.298 31.216 29.700 0.364 0.000 0.989 83 E HN 0.414 nan 8.360 nan 0.000 0.432 84 S N 1.026 117.006 115.700 0.467 0.000 2.536 84 S HA 0.414 4.884 4.470 -0.000 0.000 0.298 84 S C -1.103 173.582 174.600 0.142 0.000 1.083 84 S CA -0.738 57.650 58.200 0.312 0.000 0.995 84 S CB 1.170 64.513 63.200 0.238 0.000 1.058 84 S HN 0.313 nan 8.310 nan 0.000 0.488 85 L N 2.997 124.094 121.223 -0.209 0.000 2.309 85 L HA 0.768 5.108 4.340 -0.000 0.000 0.282 85 L C -1.624 174.807 176.870 -0.732 0.000 1.036 85 L CA 0.103 54.636 54.840 -0.513 0.000 0.806 85 L CB 0.219 41.909 42.059 -0.615 0.000 1.220 85 L HN 0.617 nan 8.230 nan 0.000 0.429 86 F N 3.156 122.900 119.950 -0.344 0.000 2.675 86 F HA 0.576 5.103 4.527 -0.000 0.000 0.324 86 F C -1.183 174.372 175.800 -0.408 0.000 1.106 86 F CA -0.529 57.353 58.000 -0.196 0.000 0.970 86 F CB 1.683 40.627 39.000 -0.093 0.000 1.385 86 F HN 0.217 nan 8.300 nan 0.000 0.489 87 Y N 0.458 120.835 120.300 0.129 0.000 2.442 87 Y HA 0.470 5.020 4.550 -0.000 0.000 0.344 87 Y C -1.105 174.815 175.900 0.035 0.000 0.976 87 Y CA -1.053 57.057 58.100 0.017 0.000 1.040 87 Y CB 2.032 40.474 38.460 -0.031 0.000 1.228 87 Y HN 0.411 nan 8.280 nan 0.000 0.451 88 F N 3.351 123.295 119.950 -0.010 0.000 2.420 88 F HA 0.573 5.100 4.527 -0.000 0.000 0.342 88 F C -0.996 174.653 175.800 -0.252 0.000 1.113 88 F CA -0.837 57.089 58.000 -0.124 0.000 1.059 88 F CB 0.758 39.699 39.000 -0.099 0.000 1.128 88 F HN 0.508 nan 8.300 nan 0.000 0.475 89 N N 5.028 122.859 118.700 -1.449 0.000 2.284 89 N HA 0.607 5.347 4.740 -0.000 0.000 0.300 89 N C -2.013 172.581 175.510 -1.526 0.000 1.047 89 N CA -0.628 51.540 53.050 -1.470 0.000 0.821 89 N CB 2.091 39.324 38.487 -2.091 0.000 1.337 89 N HN 0.552 nan 8.380 nan 0.000 0.482 90 L N 1.632 122.333 121.223 -0.869 0.000 2.415 90 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 90 L C -1.023 175.711 176.870 -0.227 0.000 0.984 90 L CA -0.393 54.174 54.840 -0.456 0.000 0.853 90 L CB 0.717 42.672 42.059 -0.172 0.000 1.215 90 L HN 0.529 nan 8.230 nan 0.000 0.419 91 R N 4.046 124.495 120.500 -0.086 0.000 2.494 91 R HA 0.500 4.840 4.340 -0.000 0.000 0.305 91 R C -0.749 175.621 176.300 0.116 0.000 0.959 91 R CA -0.493 55.653 56.100 0.077 0.000 0.864 91 R CB 1.457 31.915 30.300 0.263 0.000 1.159 91 R HN 0.790 nan 8.270 nan 0.000 0.446 92 E N 4.993 125.261 120.200 0.112 0.000 2.283 92 E HA 0.299 4.649 4.350 -0.000 0.000 0.271 92 E C -0.701 175.995 176.600 0.161 0.000 1.031 92 E CA -0.668 55.826 56.400 0.157 0.000 0.868 92 E CB 1.346 31.159 29.700 0.188 0.000 1.094 92 E HN 0.486 nan 8.360 nan 0.000 0.401 93 I N 2.950 123.615 120.570 0.158 0.000 2.466 93 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 93 I C -2.222 173.897 176.117 0.002 0.000 1.033 93 I CA -2.553 58.794 61.300 0.078 0.000 1.123 93 I CB 1.629 39.656 38.000 0.045 0.000 1.237 93 I HN 0.413 nan 8.210 nan 0.000 0.460 94 P HA 0.184 nan 4.420 nan 0.000 0.272 94 P C -2.497 174.583 177.300 -0.366 0.000 1.223 94 P CA -1.092 61.760 63.100 -0.413 0.000 0.784 94 P CB -0.193 31.420 31.700 -0.144 0.000 0.923 95 P HA 0.101 nan 4.420 nan 0.000 0.272 95 P C 0.134 177.335 177.300 -0.165 0.000 1.223 95 P CA 0.006 62.943 63.100 -0.272 0.000 0.784 95 P CB 0.215 31.751 31.700 -0.274 0.000 0.923 96 R N 1.706 122.144 120.500 -0.103 0.000 2.585 96 R HA 0.155 4.495 4.340 -0.000 0.000 0.275 96 R C 0.753 177.019 176.300 -0.058 0.000 1.018 96 R CA 0.025 56.086 56.100 -0.066 0.000 1.072 96 R CB -1.269 29.003 30.300 -0.046 0.000 0.953 96 R HN 0.635 nan 8.270 nan 0.000 0.419 97 S N 0.213 115.888 115.700 -0.042 0.000 2.564 97 S HA 0.106 4.576 4.470 -0.000 0.000 0.278 97 S C 1.048 175.636 174.600 -0.021 0.000 1.333 97 S CA -0.136 58.047 58.200 -0.029 0.000 1.048 97 S CB 1.039 64.229 63.200 -0.017 0.000 0.900 97 S HN 0.805 nan 8.310 nan 0.000 0.505 98 E N 3.049 123.239 120.200 -0.015 0.000 2.107 98 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 98 E C 1.067 177.663 176.600 -0.007 0.000 0.982 98 E CA 1.299 57.693 56.400 -0.011 0.000 0.809 98 E CB -0.258 29.438 29.700 -0.007 0.000 0.756 98 E HN 0.743 nan 8.360 nan 0.000 0.459 99 K N 0.085 120.482 120.400 -0.004 0.000 2.276 99 K HA 0.485 4.805 4.320 -0.000 0.000 0.259 99 K C 0.989 177.588 176.600 -0.003 0.000 1.001 99 K CA 0.380 56.666 56.287 -0.002 0.000 0.927 99 K CB 0.066 32.566 32.500 0.001 0.000 0.969 99 K HN 0.188 nan 8.250 nan 0.000 0.490 100 A N 1.486 124.305 122.820 -0.002 0.000 1.838 100 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 100 A C 0.697 178.280 177.584 -0.002 0.000 1.273 100 A CA 0.828 52.863 52.037 -0.002 0.000 0.602 100 A CB -0.193 18.806 19.000 -0.002 0.000 0.934 100 A HN 0.816 nan 8.150 nan 0.000 0.461 101 N N 0.034 118.734 118.700 -0.000 0.000 2.439 101 N HA 0.415 5.155 4.740 -0.000 0.000 0.243 101 N C -1.000 174.511 175.510 0.002 0.000 1.088 101 N CA 0.254 53.305 53.050 0.000 0.000 0.940 101 N CB 1.401 39.888 38.487 0.001 0.000 1.180 101 N HN 0.218 nan 8.380 nan 0.000 0.505 102 V N 2.632 122.547 119.914 0.002 0.000 3.188 102 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 102 V C -1.514 174.583 176.094 0.005 0.000 1.232 102 V CA -0.981 61.322 62.300 0.004 0.000 1.043 102 V CB 3.141 34.966 31.823 0.003 0.000 1.068 102 V HN 0.484 nan 8.190 nan 0.000 0.439 103 L N 3.936 125.164 121.223 0.008 0.000 2.356 103 L HA 0.645 4.985 4.340 -0.000 0.000 0.277 103 L C -0.853 176.027 176.870 0.016 0.000 0.996 103 L CA -0.332 54.514 54.840 0.011 0.000 0.822 103 L CB 1.746 43.812 42.059 0.012 0.000 1.256 103 L HN 0.813 nan 8.230 nan 0.000 0.413 104 Q N 4.436 124.246 119.800 0.017 0.000 2.306 104 Q HA 0.546 4.886 4.340 -0.000 0.000 0.265 104 Q C -1.080 174.941 176.000 0.036 0.000 1.022 104 Q CA -0.952 54.867 55.803 0.027 0.000 0.853 104 Q CB 3.299 32.048 28.738 0.019 0.000 1.327 104 Q HN 0.477 nan 8.270 nan 0.000 0.449 105 I N 1.385 121.986 120.570 0.051 0.000 2.412 105 I HA 0.555 4.725 4.170 -0.000 0.000 0.296 105 I C -0.453 175.713 176.117 0.081 0.000 0.987 105 I CA -0.554 60.780 61.300 0.056 0.000 1.180 105 I CB 1.380 39.410 38.000 0.050 0.000 1.340 105 I HN 0.636 nan 8.210 nan 0.000 0.455 106 A N 7.240 130.105 122.820 0.075 0.000 2.332 106 A HA 0.539 4.859 4.320 -0.000 0.000 0.300 106 A C -0.741 176.889 177.584 0.076 0.000 1.153 106 A CA -0.524 51.571 52.037 0.097 0.000 0.764 106 A CB 1.298 20.352 19.000 0.089 0.000 1.174 106 A HN 0.648 nan 8.150 nan 0.000 0.467 107 L N 1.968 123.233 121.223 0.071 0.000 2.417 107 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 107 L C -0.114 176.781 176.870 0.041 0.000 1.158 107 L CA 0.349 55.215 54.840 0.043 0.000 0.819 107 L CB 1.317 43.389 42.059 0.021 0.000 1.112 107 L HN 0.919 nan 8.230 nan 0.000 0.458 108 Q N 2.728 122.543 119.800 0.025 0.000 2.274 108 Q HA 0.378 4.718 4.340 -0.000 0.000 0.268 108 Q C -1.529 174.453 176.000 -0.031 0.000 1.015 108 Q CA -0.528 55.276 55.803 0.002 0.000 0.775 108 Q CB 1.712 30.473 28.738 0.039 0.000 1.256 108 Q HN 0.746 nan 8.270 nan 0.000 0.442 109 T N 3.986 118.497 114.554 -0.072 0.000 2.794 109 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 109 T C -0.919 173.711 174.700 -0.116 0.000 0.987 109 T CA -0.512 61.555 62.100 -0.056 0.000 0.993 109 T CB 1.075 69.933 68.868 -0.017 0.000 0.939 109 T HN 0.382 nan 8.240 nan 0.000 0.449 110 K N 4.370 124.736 120.400 -0.057 0.000 2.463 110 K HA 0.603 4.923 4.320 -0.000 0.000 0.255 110 K C -0.856 175.782 176.600 0.064 0.000 0.942 110 K CA -0.725 55.531 56.287 -0.052 0.000 0.814 110 K CB 0.850 33.314 32.500 -0.060 0.000 1.122 110 K HN 0.742 nan 8.250 nan 0.000 0.425 111 I N -0.431 120.206 120.570 0.111 0.000 3.108 111 I HA 0.533 4.703 4.170 -0.000 0.000 0.312 111 I C -0.910 175.229 176.117 0.038 0.000 1.095 111 I CA -1.294 60.069 61.300 0.105 0.000 1.000 111 I CB 1.846 39.900 38.000 0.090 0.000 1.229 111 I HN 0.329 nan 8.210 nan 0.000 0.454 112 K N 2.060 122.357 120.400 -0.171 0.000 2.249 112 K HA 0.484 4.804 4.320 -0.000 0.000 0.280 112 K C -1.107 175.116 176.600 -0.628 0.000 1.033 112 K CA -0.526 55.375 56.287 -0.643 0.000 0.946 112 K CB 1.446 33.431 32.500 -0.859 0.000 1.005 112 K HN 0.442 nan 8.250 nan 0.000 0.469 113 L N 4.812 125.655 121.223 -0.633 0.000 2.318 113 L HA 0.400 4.740 4.340 -0.000 0.000 0.277 113 L C -1.601 175.084 176.870 -0.309 0.000 1.008 113 L CA -0.216 54.440 54.840 -0.306 0.000 0.846 113 L CB 0.264 42.310 42.059 -0.022 0.000 1.220 113 L HN 0.418 nan 8.230 nan 0.000 0.423 114 F N 4.856 124.837 119.950 0.053 0.000 2.411 114 F HA 0.273 4.801 4.527 0.000 0.000 0.355 114 F C -0.311 175.622 175.800 0.221 0.000 1.117 114 F CA -0.336 57.716 58.000 0.087 0.000 1.139 114 F CB 0.690 39.728 39.000 0.062 0.000 1.120 114 F HN 0.441 nan 8.300 nan 0.000 0.493 115 Y N 5.066 125.581 120.300 0.358 0.000 2.504 115 Y HA 0.328 4.878 4.550 -0.000 0.000 0.351 115 Y C 0.019 176.082 175.900 0.272 0.000 0.988 115 Y CA -0.812 57.462 58.100 0.291 0.000 1.239 115 Y CB 0.258 38.878 38.460 0.267 0.000 1.128 115 Y HN 0.487 nan 8.280 nan 0.000 0.525 116 R N 8.747 129.102 120.500 -0.240 0.000 2.233 116 R HA 0.352 4.692 4.340 -0.000 0.000 0.334 116 R C -2.691 173.373 176.300 -0.394 0.000 1.037 116 R CA -2.055 53.933 56.100 -0.187 0.000 0.920 116 R CB 0.583 30.869 30.300 -0.023 0.000 1.137 116 R HN 0.497 nan 8.270 nan 0.000 0.492 117 P HA -0.089 nan 4.420 nan 0.000 0.266 117 P C 0.123 177.362 177.300 -0.101 0.000 1.193 117 P CA 0.328 63.309 63.100 -0.199 0.000 0.770 117 P CB 0.822 32.516 31.700 -0.009 0.000 0.836 118 A N 3.896 126.693 122.820 -0.040 0.000 1.917 118 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 118 A C 2.139 179.716 177.584 -0.012 0.000 1.182 118 A CA 2.369 54.398 52.037 -0.013 0.000 0.633 118 A CB -1.776 17.235 19.000 0.018 0.000 0.819 118 A HN 0.574 nan 8.150 nan 0.000 0.448 119 A N -0.043 122.770 122.820 -0.011 0.000 2.076 119 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 119 A C 1.679 179.245 177.584 -0.030 0.000 1.160 119 A CA 1.433 53.460 52.037 -0.017 0.000 0.653 119 A CB -0.760 18.229 19.000 -0.018 0.000 0.801 119 A HN 1.142 nan 8.150 nan 0.000 0.455 120 I N -4.332 116.212 120.570 -0.043 0.000 3.707 120 I HA 0.338 4.508 4.170 -0.000 0.000 0.330 120 I C 0.219 176.363 176.117 0.046 0.000 1.572 120 I CA -0.664 60.617 61.300 -0.033 0.000 1.104 120 I CB -0.069 37.820 38.000 -0.185 0.000 1.240 120 I HN -0.034 nan 8.210 nan 0.000 0.475 121 K N 1.910 122.319 120.400 0.014 0.000 2.518 121 K HA 0.060 4.380 4.320 -0.000 0.000 0.276 121 K C 0.036 176.651 176.600 0.025 0.000 0.974 121 K CA 0.591 56.884 56.287 0.010 0.000 0.986 121 K CB 0.639 33.139 32.500 0.000 0.000 0.901 121 K HN 0.326 nan 8.250 nan 0.000 0.497 122 T N 2.771 117.329 114.554 0.006 0.000 2.912 122 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 122 T C -0.651 174.078 174.700 0.048 0.000 1.030 122 T CA -0.808 61.304 62.100 0.020 0.000 1.020 122 T CB 0.766 69.608 68.868 -0.043 0.000 1.056 122 T HN 0.596 nan 8.240 nan 0.000 0.480 123 R N 3.332 123.873 120.500 0.069 0.000 2.582 123 R HA 0.248 4.587 4.340 -0.000 0.000 0.271 123 R C -1.545 174.806 176.300 0.085 0.000 1.078 123 R CA -1.537 54.601 56.100 0.063 0.000 1.127 123 R CB 0.193 30.526 30.300 0.054 0.000 1.038 123 R HN 0.464 nan 8.270 nan 0.000 0.500 124 P HA -0.242 nan 4.420 nan 0.000 0.220 124 P C 0.070 177.465 177.300 0.159 0.000 1.155 124 P CA 1.575 64.745 63.100 0.118 0.000 0.880 124 P CB 0.195 31.933 31.700 0.064 0.000 0.790 125 N N -1.538 117.217 118.700 0.092 0.000 2.365 125 N HA 0.044 4.783 4.740 -0.000 0.000 0.257 125 N C -0.197 175.333 175.510 0.034 0.000 1.287 125 N CA -0.090 53.008 53.050 0.080 0.000 0.882 125 N CB 0.282 38.779 38.487 0.017 0.000 1.250 125 N HN 0.310 nan 8.380 nan 0.000 0.507 126 E N 1.018 121.249 120.200 0.052 0.000 2.414 126 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 126 E C -0.718 175.837 176.600 -0.075 0.000 1.000 126 E CA 0.113 56.539 56.400 0.044 0.000 0.914 126 E CB 0.803 30.581 29.700 0.131 0.000 0.948 126 E HN -0.173 nan 8.360 nan 0.000 0.444 127 V N 6.714 126.567 119.914 -0.102 0.000 2.407 127 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 127 V C -0.142 175.844 176.094 -0.180 0.000 1.018 127 V CA -0.542 61.581 62.300 -0.295 0.000 0.842 127 V CB 0.726 32.437 31.823 -0.186 0.000 0.996 127 V HN 0.924 nan 8.190 nan 0.000 0.426 128 W N 2.629 123.835 121.300 -0.157 0.000 2.993 128 W HA 0.289 4.949 4.660 -0.000 0.000 0.290 128 W C 1.226 177.655 176.519 -0.149 0.000 1.203 128 W CA -0.238 57.037 57.345 -0.117 0.000 1.582 128 W CB -0.242 29.167 29.460 -0.084 0.000 1.033 128 W HN 0.456 nan 8.180 nan 0.000 0.594 129 Q N 1.888 121.329 119.800 -0.599 0.000 2.364 129 Q HA -0.161 4.179 4.340 -0.000 0.000 0.209 129 Q C 1.541 177.372 176.000 -0.283 0.000 0.977 129 Q CA 1.876 57.348 55.803 -0.553 0.000 0.885 129 Q CB -0.568 27.320 28.738 -1.417 0.000 0.941 129 Q HN 0.461 nan 8.270 nan 0.000 0.464 130 D N -0.407 119.866 120.400 -0.212 0.000 2.371 130 D HA -0.153 4.487 4.640 -0.000 0.000 0.234 130 D C 0.982 177.224 176.300 -0.096 0.000 1.049 130 D CA 0.445 54.348 54.000 -0.161 0.000 0.907 130 D CB -0.013 40.703 40.800 -0.139 0.000 0.891 130 D HN 0.306 nan 8.370 nan 0.000 0.531 131 Q N -0.257 119.528 119.800 -0.025 0.000 2.356 131 Q HA 0.215 4.555 4.340 -0.000 0.000 0.205 131 Q C 0.619 176.663 176.000 0.072 0.000 0.901 131 Q CA -0.256 55.568 55.803 0.034 0.000 0.938 131 Q CB 0.611 29.398 28.738 0.082 0.000 1.081 131 Q HN 0.344 nan 8.270 nan 0.000 0.517 132 L N 1.288 122.565 121.223 0.090 0.000 2.506 132 L HA 0.077 4.416 4.340 -0.000 0.000 0.281 132 L C 0.055 177.091 176.870 0.278 0.000 1.228 132 L CA 0.578 55.521 54.840 0.172 0.000 0.850 132 L CB 0.315 42.508 42.059 0.224 0.000 1.110 132 L HN 0.092 nan 8.230 nan 0.000 0.496 133 I N 2.798 123.489 120.570 0.201 0.000 2.608 133 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 133 I C -0.961 175.194 176.117 0.064 0.000 1.049 133 I CA -0.821 60.590 61.300 0.186 0.000 1.063 133 I CB 2.326 40.398 38.000 0.120 0.000 1.248 133 I HN 0.252 nan 8.210 nan 0.000 0.424 134 L N 5.238 126.450 121.223 -0.018 0.000 2.307 134 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 134 L C -0.506 176.411 176.870 0.078 0.000 1.023 134 L CA -0.378 54.414 54.840 -0.080 0.000 0.810 134 L CB 1.060 42.876 42.059 -0.406 0.000 1.231 134 L HN 0.488 nan 8.230 nan 0.000 0.423 135 N N 2.422 121.201 118.700 0.132 0.000 2.399 135 N HA 0.264 5.004 4.740 -0.000 0.000 0.280 135 N C -0.693 174.864 175.510 0.078 0.000 1.008 135 N CA -0.859 52.250 53.050 0.098 0.000 0.894 135 N CB 1.570 40.090 38.487 0.055 0.000 1.273 135 N HN 0.258 nan 8.380 nan 0.000 0.486 136 K N 2.364 122.761 120.400 -0.005 0.000 2.412 136 K HA 0.197 4.517 4.320 -0.000 0.000 0.281 136 K C -0.508 175.994 176.600 -0.164 0.000 1.027 136 K CA 0.043 56.196 56.287 -0.222 0.000 0.989 136 K CB 0.505 32.885 32.500 -0.200 0.000 0.935 136 K HN 0.439 nan 8.250 nan 0.000 0.475 137 V N -0.561 119.223 119.914 -0.218 0.000 3.130 137 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 137 V C -0.062 175.941 176.094 -0.152 0.000 1.158 137 V CA -1.153 61.069 62.300 -0.130 0.000 1.029 137 V CB 1.701 33.479 31.823 -0.076 0.000 1.057 137 V HN 0.700 nan 8.190 nan 0.000 0.436 138 S N 1.649 117.288 115.700 -0.101 0.000 2.546 138 S HA 0.428 4.898 4.470 -0.000 0.000 0.290 138 S C 1.449 175.992 174.600 -0.095 0.000 1.262 138 S CA 1.233 59.377 58.200 -0.093 0.000 1.083 138 S CB -0.565 62.598 63.200 -0.062 0.000 0.859 138 S HN 2.921 nan 8.310 nan 0.000 0.495 139 G N 3.022 111.755 108.800 -0.111 0.000 2.179 139 G HA2 0.018 3.978 3.960 -0.000 0.000 0.260 139 G HA3 0.018 3.978 3.960 -0.000 0.000 0.260 139 G C 0.860 175.698 174.900 -0.104 0.000 0.977 139 G CA 0.253 45.298 45.100 -0.092 0.000 0.641 139 G HN 1.854 nan 8.290 nan 0.000 0.533 140 G N -1.639 107.053 108.800 -0.180 0.000 2.512 140 G HA2 0.556 4.516 3.960 -0.000 0.000 0.181 140 G HA3 0.556 4.516 3.960 -0.000 0.000 0.181 140 G C -1.355 173.325 174.900 -0.367 0.000 1.173 140 G CA -0.014 44.981 45.100 -0.174 0.000 0.988 140 G HN 0.819 nan 8.290 nan 0.000 0.485 141 Y N -0.341 119.958 120.300 -0.001 0.000 2.545 141 Y HA 0.781 5.331 4.550 -0.000 0.000 0.348 141 Y C 0.255 176.158 175.900 0.005 0.000 1.002 141 Y CA -0.756 57.340 58.100 -0.007 0.000 1.039 141 Y CB 2.406 40.858 38.460 -0.013 0.000 1.271 141 Y HN 0.607 nan 8.280 nan 0.000 0.467 142 R N 2.681 123.279 120.500 0.163 0.000 2.246 142 R HA 0.597 4.937 4.340 -0.000 0.000 0.332 142 R C -1.711 174.651 176.300 0.104 0.000 0.974 142 R CA -0.224 55.938 56.100 0.102 0.000 0.837 142 R CB 0.242 30.577 30.300 0.058 0.000 1.145 142 R HN 0.707 nan 8.270 nan 0.000 0.467 143 I N 3.883 124.511 120.570 0.097 0.000 2.337 143 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 143 I C 0.189 176.346 176.117 0.067 0.000 1.046 143 I CA -0.113 61.228 61.300 0.069 0.000 1.324 143 I CB 1.301 39.353 38.000 0.086 0.000 1.409 143 I HN 0.523 nan 8.210 nan 0.000 0.494 144 E N 5.089 125.325 120.200 0.060 0.000 2.197 144 E HA 0.188 4.538 4.350 -0.000 0.000 0.281 144 E C -0.526 176.112 176.600 0.064 0.000 0.995 144 E CA -0.572 55.862 56.400 0.056 0.000 0.808 144 E CB 1.391 31.123 29.700 0.053 0.000 1.093 144 E HN 0.376 nan 8.360 nan 0.000 0.394 145 N N 4.343 123.072 118.700 0.048 0.000 2.706 145 N HA 0.173 4.913 4.740 -0.000 0.000 0.240 145 N C -2.240 173.282 175.510 0.020 0.000 1.039 145 N CA -2.248 50.831 53.050 0.049 0.000 0.888 145 N CB 1.033 39.546 38.487 0.044 0.000 1.128 145 N HN 0.196 nan 8.380 nan 0.000 0.512 146 P HA 0.050 nan 4.420 nan 0.000 0.253 146 P C 0.055 177.346 177.300 -0.015 0.000 1.260 146 P CA 0.176 63.279 63.100 0.005 0.000 0.800 146 P CB -0.116 31.596 31.700 0.021 0.000 1.162 147 T N -2.862 111.690 114.554 -0.004 0.000 2.862 147 T HA 0.402 4.752 4.350 -0.000 0.000 0.276 147 T C -2.158 172.404 174.700 -0.229 0.000 0.974 147 T CA -1.952 60.119 62.100 -0.049 0.000 0.966 147 T CB 1.183 70.118 68.868 0.111 0.000 1.072 147 T HN -0.252 nan 8.240 nan 0.000 0.538 148 P HA 0.223 nan 4.420 nan 0.000 0.255 148 P C -0.854 175.916 177.300 -0.884 0.000 1.248 148 P CA 0.129 62.820 63.100 -0.682 0.000 0.807 148 P CB -0.260 30.969 31.700 -0.786 0.000 1.150 149 Y N -2.058 118.004 120.300 -0.397 0.000 2.567 149 Y HA 0.451 5.001 4.550 -0.000 0.000 0.333 149 Y C 0.520 176.286 175.900 -0.223 0.000 1.106 149 Y CA -1.374 56.489 58.100 -0.395 0.000 1.157 149 Y CB 0.374 38.344 38.460 -0.817 0.000 1.277 149 Y HN -0.238 nan 8.280 nan 0.000 0.490 150 Y N 0.462 120.743 120.300 -0.031 0.000 2.335 150 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 150 Y C -0.253 175.674 175.900 0.044 0.000 1.094 150 Y CA -0.436 57.675 58.100 0.018 0.000 1.253 150 Y CB 0.804 39.316 38.460 0.087 0.000 1.203 150 Y HN 0.167 nan 8.280 nan 0.000 0.508 151 V N 3.303 123.359 119.914 0.236 0.000 2.487 151 V HA 0.309 4.429 4.120 -0.000 0.000 0.298 151 V C -0.340 175.888 176.094 0.224 0.000 1.028 151 V CA -0.923 61.496 62.300 0.199 0.000 0.860 151 V CB 1.871 33.776 31.823 0.136 0.000 0.991 151 V HN 0.755 nan 8.190 nan 0.000 0.427 152 T N 4.646 119.344 114.554 0.241 0.000 2.753 152 T HA 0.420 4.770 4.350 -0.000 0.000 0.297 152 T C -0.130 174.726 174.700 0.259 0.000 0.981 152 T CA -0.212 62.044 62.100 0.260 0.000 0.956 152 T CB 1.045 70.074 68.868 0.269 0.000 0.936 152 T HN 0.347 nan 8.240 nan 0.000 0.463 153 V N 6.018 126.085 119.914 0.255 0.000 2.432 153 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 153 V C 1.162 177.411 176.094 0.258 0.000 1.043 153 V CA -0.344 62.095 62.300 0.231 0.000 0.925 153 V CB 0.830 32.794 31.823 0.235 0.000 0.985 153 V HN 0.920 nan 8.190 nan 0.000 0.466 154 I N 1.596 122.218 120.570 0.086 0.000 4.154 154 I HA 0.734 4.904 4.170 -0.000 0.000 0.334 154 I C 0.623 176.611 176.117 -0.215 0.000 1.371 154 I CA -0.027 61.336 61.300 0.105 0.000 1.110 154 I CB 0.789 38.842 38.000 0.087 0.000 1.085 154 I HN 0.608 nan 8.210 nan 0.000 0.398 155 G N 1.802 110.155 108.800 -0.745 0.000 2.702 155 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 155 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 155 G C -2.354 172.020 174.900 -0.878 0.000 1.463 155 G CA -0.524 44.023 45.100 -0.922 0.000 0.890 155 G HN 0.065 nan 8.290 nan 0.000 0.534 156 L N 1.318 122.111 121.223 -0.718 0.000 2.516 156 L HA 0.889 5.229 4.340 -0.000 0.000 0.267 156 L C 0.038 176.856 176.870 -0.087 0.000 0.957 156 L CA 0.382 55.045 54.840 -0.296 0.000 0.860 156 L CB 1.719 43.691 42.059 -0.145 0.000 1.265 156 L HN 1.322 nan 8.230 nan 0.000 0.403 157 G N 1.666 110.348 108.800 -0.196 0.000 2.721 157 G HA2 0.475 4.435 3.960 -0.000 0.000 0.296 157 G HA3 0.475 4.435 3.960 -0.000 0.000 0.296 157 G C 0.080 174.439 174.900 -0.901 0.000 1.383 157 G CA -0.130 44.654 45.100 -0.527 0.000 0.788 157 G HN 0.779 nan 8.290 nan 0.000 0.500 158 G N -0.799 107.238 108.800 -1.273 0.000 2.623 158 G HA2 0.376 4.336 3.960 -0.000 0.000 0.214 158 G HA3 0.376 4.336 3.960 -0.000 0.000 0.214 158 G C 0.774 175.663 174.900 -0.019 0.000 1.138 158 G CA 1.462 46.169 45.100 -0.655 0.000 0.794 158 G HN 1.499 nan 8.290 nan 0.000 0.535 159 S N -1.519 114.115 115.700 -0.110 0.000 2.569 159 S HA 0.408 4.878 4.470 -0.000 0.000 0.280 159 S C 0.572 174.835 174.600 -0.561 0.000 1.111 159 S CA -0.163 57.865 58.200 -0.287 0.000 0.887 159 S CB 2.404 65.475 63.200 -0.216 0.000 1.095 159 S HN 0.111 nan 8.310 nan 0.000 0.476 160 E N 1.448 120.990 120.200 -1.097 0.000 2.097 160 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 160 E C 1.770 178.167 176.600 -0.340 0.000 1.000 160 E CA 1.663 57.628 56.400 -0.725 0.000 0.804 160 E CB -0.159 29.151 29.700 -0.651 0.000 0.740 160 E HN 0.722 nan 8.360 nan 0.000 0.454 161 K N 0.386 120.616 120.400 -0.283 0.000 2.057 161 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 161 K C 2.332 178.850 176.600 -0.136 0.000 1.049 161 K CA 1.730 57.913 56.287 -0.172 0.000 0.931 161 K CB -0.121 32.298 32.500 -0.135 0.000 0.714 161 K HN 0.171 nan 8.250 nan 0.000 0.440 162 Q N -0.168 119.543 119.800 -0.148 0.000 2.119 162 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 162 Q C 1.876 177.814 176.000 -0.104 0.000 0.972 162 Q CA 1.310 57.048 55.803 -0.108 0.000 0.847 162 Q CB -0.119 28.539 28.738 -0.134 0.000 0.903 162 Q HN 0.448 nan 8.270 nan 0.000 0.433 163 A N 0.825 123.564 122.820 -0.136 0.000 1.902 163 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 163 A C 1.765 179.275 177.584 -0.123 0.000 1.181 163 A CA 1.676 53.633 52.037 -0.133 0.000 0.623 163 A CB -0.437 18.510 19.000 -0.088 0.000 0.818 163 A HN 0.500 nan 8.150 nan 0.000 0.443 164 E N -1.175 118.959 120.200 -0.110 0.000 2.046 164 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 164 E C 2.065 178.633 176.600 -0.053 0.000 0.982 164 E CA 1.317 57.664 56.400 -0.088 0.000 0.800 164 E CB -0.049 29.594 29.700 -0.095 0.000 0.756 164 E HN 0.738 nan 8.360 nan 0.000 0.449 165 E N 0.995 121.169 120.200 -0.043 0.000 2.526 165 E HA 0.215 4.565 4.350 -0.000 0.000 0.208 165 E C 0.656 177.264 176.600 0.014 0.000 0.997 165 E CA 0.348 56.740 56.400 -0.013 0.000 0.961 165 E CB 0.538 30.227 29.700 -0.019 0.000 1.030 165 E HN 0.232 nan 8.360 nan 0.000 0.483 166 G N 0.751 109.562 108.800 0.018 0.000 2.467 166 G HA2 0.347 4.307 3.960 -0.000 0.000 0.257 166 G HA3 0.347 4.307 3.960 -0.000 0.000 0.257 166 G C -0.007 174.967 174.900 0.124 0.000 1.227 166 G CA -0.416 44.722 45.100 0.063 0.000 0.835 166 G HN 0.137 nan 8.290 nan 0.000 0.556 167 E N -0.186 120.092 120.200 0.130 0.000 2.529 167 E HA 0.118 4.468 4.350 -0.000 0.000 0.259 167 E C -1.085 175.671 176.600 0.261 0.000 0.966 167 E CA 0.841 57.331 56.400 0.150 0.000 0.937 167 E CB 0.779 30.543 29.700 0.105 0.000 0.923 167 E HN 0.299 nan 8.360 nan 0.000 0.468 168 F N 1.298 121.279 119.950 0.051 0.000 2.669 168 F HA 0.094 4.621 4.527 -0.000 0.000 0.315 168 F C -0.714 175.121 175.800 0.058 0.000 1.109 168 F CA -0.669 57.367 58.000 0.060 0.000 1.028 168 F CB 1.305 40.342 39.000 0.062 0.000 1.287 168 F HN 0.303 nan 8.300 nan 0.000 0.452 169 E N 4.343 124.226 120.200 -0.529 0.000 2.052 169 E HA 0.255 4.605 4.350 -0.000 0.000 0.283 169 E C -0.572 175.890 176.600 -0.230 0.000 1.071 169 E CA -0.332 55.899 56.400 -0.281 0.000 0.851 169 E CB 0.884 30.428 29.700 -0.260 0.000 1.066 169 E HN 0.644 nan 8.360 nan 0.000 0.396 170 T N 3.079 117.700 114.554 0.113 0.000 2.905 170 T HA 0.039 4.389 4.350 -0.000 0.000 0.299 170 T C -0.393 174.410 174.700 0.171 0.000 1.024 170 T CA 0.104 62.358 62.100 0.255 0.000 1.151 170 T CB 0.710 69.706 68.868 0.213 0.000 0.987 170 T HN 0.324 nan 8.240 nan 0.000 0.535 171 V N 5.549 125.611 119.914 0.247 0.000 2.841 171 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 171 V C -0.852 175.376 176.094 0.224 0.000 1.090 171 V CA -1.194 61.219 62.300 0.188 0.000 0.930 171 V CB 2.092 34.004 31.823 0.147 0.000 1.014 171 V HN 0.946 nan 8.190 nan 0.000 0.425 172 M N 7.152 126.879 119.600 0.212 0.000 2.167 172 M HA 0.578 5.058 4.480 -0.000 0.000 0.333 172 M C -1.793 174.645 176.300 0.230 0.000 1.030 172 M CA -0.615 54.836 55.300 0.251 0.000 0.963 172 M CB 1.273 34.053 32.600 0.299 0.000 1.589 172 M HN 0.645 nan 8.290 nan 0.000 0.431 173 L N 3.846 125.190 121.223 0.201 0.000 2.276 173 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 173 L C 0.405 177.312 176.870 0.062 0.000 1.061 173 L CA -0.600 54.317 54.840 0.127 0.000 0.807 173 L CB 1.479 43.595 42.059 0.096 0.000 1.177 173 L HN 0.744 nan 8.230 nan 0.000 0.429 174 S N 3.400 119.082 115.700 -0.030 0.000 2.589 174 S HA 0.209 4.679 4.470 -0.000 0.000 0.265 174 S C -2.199 172.185 174.600 -0.361 0.000 1.342 174 S CA -0.804 57.186 58.200 -0.349 0.000 1.005 174 S CB 0.513 63.586 63.200 -0.211 0.000 0.909 174 S HN 0.426 nan 8.310 nan 0.000 0.555 175 P HA 0.112 nan 4.420 nan 0.000 0.266 175 P C -0.419 176.757 177.300 -0.208 0.000 1.195 175 P CA 0.146 63.038 63.100 -0.347 0.000 0.768 175 P CB 0.143 31.604 31.700 -0.398 0.000 0.838 176 R N -0.594 119.820 120.500 -0.143 0.000 3.251 176 R HA -0.131 4.209 4.340 -0.000 0.000 0.249 176 R C 0.147 176.407 176.300 -0.066 0.000 0.949 176 R CA 0.820 56.866 56.100 -0.091 0.000 0.645 176 R CB -2.420 27.823 30.300 -0.096 0.000 1.065 176 R HN 0.749 nan 8.270 nan 0.000 0.452 177 S N -1.024 114.645 115.700 -0.052 0.000 2.794 177 S HA 0.734 5.204 4.470 -0.000 0.000 0.299 177 S C -0.841 173.761 174.600 0.003 0.000 1.179 177 S CA -0.862 57.322 58.200 -0.026 0.000 0.838 177 S CB 2.777 65.956 63.200 -0.035 0.000 1.206 177 S HN 0.351 nan 8.310 nan 0.000 0.523 178 E N -0.497 119.714 120.200 0.018 0.000 2.430 178 E HA 0.705 5.055 4.350 -0.000 0.000 0.279 178 E C -1.457 175.171 176.600 0.047 0.000 1.003 178 E CA -0.933 55.489 56.400 0.037 0.000 0.801 178 E CB 1.519 31.239 29.700 0.034 0.000 1.313 178 E HN 0.701 nan 8.360 nan 0.000 0.459 179 Q N 0.149 119.987 119.800 0.063 0.000 2.353 179 Q HA 0.407 4.747 4.340 -0.000 0.000 0.275 179 Q C -1.523 174.522 176.000 0.074 0.000 1.029 179 Q CA -0.663 55.180 55.803 0.066 0.000 0.848 179 Q CB 2.673 31.459 28.738 0.080 0.000 1.390 179 Q HN 0.668 nan 8.270 nan 0.000 0.401 180 T N 1.801 116.391 114.554 0.059 0.000 2.845 180 T HA 0.573 4.923 4.350 -0.000 0.000 0.288 180 T C -0.704 174.033 174.700 0.061 0.000 0.980 180 T CA -0.494 61.642 62.100 0.061 0.000 1.071 180 T CB 0.863 69.752 68.868 0.034 0.000 0.941 180 T HN 0.425 nan 8.240 nan 0.000 0.487 181 V N 0.714 120.683 119.914 0.092 0.000 2.789 181 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 181 V C -0.530 175.615 176.094 0.085 0.000 1.073 181 V CA -1.370 60.974 62.300 0.074 0.000 0.921 181 V CB 1.663 33.566 31.823 0.134 0.000 1.009 181 V HN 0.704 nan 8.190 nan 0.000 0.426 182 K N 2.392 122.811 120.400 0.032 0.000 2.368 182 K HA 0.645 4.965 4.320 -0.000 0.000 0.282 182 K C -0.025 176.629 176.600 0.090 0.000 1.035 182 K CA 0.322 56.628 56.287 0.031 0.000 0.973 182 K CB 1.123 33.624 32.500 0.000 0.000 0.957 182 K HN 1.003 nan 8.250 nan 0.000 0.474 183 S N 0.974 116.723 115.700 0.082 0.000 2.611 183 S HA 0.550 5.020 4.470 -0.000 0.000 0.270 183 S C -1.672 172.906 174.600 -0.036 0.000 1.131 183 S CA -0.717 57.561 58.200 0.130 0.000 0.826 183 S CB 1.048 64.460 63.200 0.354 0.000 1.095 183 S HN 0.639 nan 8.310 nan 0.000 0.461 184 A N 2.346 125.057 122.820 -0.180 0.000 2.271 184 A HA 0.624 4.944 4.320 -0.000 0.000 0.288 184 A C 0.134 177.352 177.584 -0.610 0.000 1.094 184 A CA -0.497 51.314 52.037 -0.376 0.000 0.828 184 A CB 0.124 18.903 19.000 -0.368 0.000 1.091 184 A HN 0.767 nan 8.150 nan 0.000 0.493 185 N N 0.120 118.569 118.700 -0.418 0.000 2.470 185 N HA 0.244 4.984 4.740 -0.000 0.000 0.268 185 N C -1.704 173.660 175.510 -0.244 0.000 1.136 185 N CA 0.603 53.492 53.050 -0.270 0.000 0.961 185 N CB -0.035 38.362 38.487 -0.151 0.000 1.067 185 N HN 0.477 nan 8.380 nan 0.000 0.468 186 Y N 2.151 122.588 120.300 0.230 0.000 2.350 186 Y HA 0.199 4.749 4.550 -0.000 0.000 0.338 186 Y C 1.168 177.142 175.900 0.124 0.000 0.961 186 Y CA -0.998 57.194 58.100 0.153 0.000 1.100 186 Y CB 1.554 40.091 38.460 0.128 0.000 1.179 186 Y HN 0.496 nan 8.280 nan 0.000 0.454 187 N N 0.760 119.605 118.700 0.242 0.000 2.396 187 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 187 N C -0.216 175.365 175.510 0.118 0.000 1.028 187 N CA 0.905 54.045 53.050 0.150 0.000 0.893 187 N CB 0.354 38.907 38.487 0.109 0.000 0.967 187 N HN 0.549 nan 8.380 nan 0.000 0.440 188 T N 2.001 116.627 114.554 0.119 0.000 3.141 188 T HA 0.358 4.708 4.350 -0.000 0.000 0.377 188 T C -2.807 171.837 174.700 -0.093 0.000 1.258 188 T CA -1.226 60.873 62.100 -0.002 0.000 1.263 188 T CB 1.840 70.720 68.868 0.019 0.000 1.066 188 T HN -0.014 nan 8.240 nan 0.000 0.546 189 P HA 0.348 nan 4.420 nan 0.000 0.275 189 P C -1.097 176.057 177.300 -0.243 0.000 1.227 189 P CA -0.331 62.677 63.100 -0.153 0.000 0.781 189 P CB 0.434 31.957 31.700 -0.295 0.000 0.906 190 Y N 1.796 122.072 120.300 -0.039 0.000 2.376 190 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 190 Y C 0.065 175.952 175.900 -0.022 0.000 0.965 190 Y CA -0.782 57.334 58.100 0.026 0.000 1.078 190 Y CB 1.820 40.240 38.460 -0.067 0.000 1.193 190 Y HN 0.200 nan 8.280 nan 0.000 0.452 191 L N 2.235 123.604 121.223 0.242 0.000 2.362 191 L HA 0.787 5.127 4.340 -0.000 0.000 0.271 191 L C -0.862 176.065 176.870 0.094 0.000 1.002 191 L CA -0.389 54.520 54.840 0.115 0.000 0.818 191 L CB 1.946 44.147 42.059 0.237 0.000 1.298 191 L HN 0.597 nan 8.230 nan 0.000 0.420 192 S N 2.363 118.044 115.700 -0.032 0.000 2.500 192 S HA 0.714 5.184 4.470 -0.000 0.000 0.301 192 S C -1.259 173.336 174.600 -0.009 0.000 1.092 192 S CA -0.412 57.742 58.200 -0.076 0.000 1.030 192 S CB 1.036 64.151 63.200 -0.142 0.000 1.031 192 S HN 0.562 nan 8.310 nan 0.000 0.483 193 Y N 1.748 122.026 120.300 -0.037 0.000 2.665 193 Y HA 0.781 5.331 4.550 -0.000 0.000 0.336 193 Y C -1.046 174.848 175.900 -0.010 0.000 1.085 193 Y CA -1.467 56.627 58.100 -0.010 0.000 1.096 193 Y CB 0.722 39.176 38.460 -0.011 0.000 1.301 193 Y HN 0.428 nan 8.280 nan 0.000 0.493 194 I N 3.470 124.160 120.570 0.200 0.000 2.321 194 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 194 I C -0.711 175.537 176.117 0.218 0.000 0.998 194 I CA -0.777 60.592 61.300 0.114 0.000 1.227 194 I CB 1.188 39.271 38.000 0.139 0.000 1.368 194 I HN 0.768 nan 8.210 nan 0.000 0.466 195 N N 3.947 122.715 118.700 0.112 0.000 2.418 195 N HA 0.131 4.871 4.740 -0.000 0.000 0.283 195 N C 0.354 175.865 175.510 0.001 0.000 1.267 195 N CA -0.510 52.590 53.050 0.083 0.000 0.975 195 N CB 0.410 38.932 38.487 0.057 0.000 1.167 195 N HN 0.343 nan 8.380 nan 0.000 0.581 196 D N -1.209 119.098 120.400 -0.154 0.000 2.228 196 D HA -0.171 4.469 4.640 -0.000 0.000 0.203 196 D C 0.790 176.895 176.300 -0.326 0.000 0.988 196 D CA 1.590 55.425 54.000 -0.274 0.000 0.864 196 D CB -0.340 40.151 40.800 -0.515 0.000 0.928 196 D HN 0.604 nan 8.370 nan 0.000 0.469 197 Y N -0.990 119.333 120.300 0.039 0.000 2.466 197 Y HA 0.310 4.860 4.550 -0.000 0.000 0.272 197 Y C 1.913 177.826 175.900 0.023 0.000 1.169 197 Y CA 0.158 58.272 58.100 0.023 0.000 1.285 197 Y CB 0.557 39.015 38.460 -0.004 0.000 1.078 197 Y HN 0.013 nan 8.280 nan 0.000 0.523 198 G N -0.040 108.835 108.800 0.125 0.000 2.157 198 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 198 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 198 G C 0.649 175.585 174.900 0.059 0.000 0.982 198 G CA -0.208 44.947 45.100 0.092 0.000 0.650 198 G HN 0.698 nan 8.290 nan 0.000 0.527 199 G N -0.663 108.175 108.800 0.063 0.000 2.572 199 G HA2 0.554 4.514 3.960 -0.000 0.000 0.261 199 G HA3 0.554 4.514 3.960 -0.000 0.000 0.261 199 G C 0.108 174.954 174.900 -0.090 0.000 1.197 199 G CA -0.635 44.461 45.100 -0.006 0.000 0.870 199 G HN 0.454 nan 8.290 nan 0.000 0.548 200 R N 1.558 121.970 120.500 -0.146 0.000 2.651 200 R HA 0.262 4.602 4.340 -0.000 0.000 0.282 200 R C -2.424 173.682 176.300 -0.323 0.000 1.565 200 R CA -1.051 54.907 56.100 -0.236 0.000 1.661 200 R CB 1.394 31.612 30.300 -0.137 0.000 1.189 200 R HN 0.364 nan 8.270 nan 0.000 0.621 201 P HA 0.118 nan 4.420 nan 0.000 0.274 201 P C -0.654 176.404 177.300 -0.403 0.000 1.260 201 P CA -0.432 62.406 63.100 -0.437 0.000 0.793 201 P CB 0.794 32.202 31.700 -0.486 0.000 1.048 202 V N 1.032 120.828 119.914 -0.197 0.000 2.623 202 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 202 V C -0.506 175.607 176.094 0.032 0.000 1.054 202 V CA -0.617 61.643 62.300 -0.067 0.000 0.882 202 V CB 1.710 33.506 31.823 -0.045 0.000 1.002 202 V HN 0.280 nan 8.190 nan 0.000 0.424 203 L N 3.048 124.331 121.223 0.100 0.000 2.334 203 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 203 L C 0.396 177.266 176.870 0.000 0.000 1.036 203 L CA 0.243 55.081 54.840 -0.002 0.000 0.807 203 L CB 1.734 43.734 42.059 -0.098 0.000 1.231 203 L HN 0.705 nan 8.230 nan 0.000 0.438 204 S N 2.080 117.668 115.700 -0.187 0.000 2.456 204 S HA 0.704 5.174 4.470 -0.000 0.000 0.316 204 S C -0.739 173.611 174.600 -0.416 0.000 1.089 204 S CA -0.419 57.592 58.200 -0.314 0.000 1.101 204 S CB 0.064 63.181 63.200 -0.137 0.000 0.995 204 S HN 0.228 nan 8.310 nan 0.000 0.468 205 F N 2.655 122.390 119.950 -0.359 0.000 2.440 205 F HA 0.765 5.292 4.527 -0.000 0.000 0.328 205 F C 0.913 176.602 175.800 -0.184 0.000 1.070 205 F CA -0.678 57.196 58.000 -0.211 0.000 1.011 205 F CB 1.403 40.300 39.000 -0.171 0.000 1.226 205 F HN 0.540 nan 8.300 nan 0.000 0.491 206 I N 0.848 121.479 120.570 0.102 0.000 2.468 206 I HA 0.531 4.701 4.170 -0.000 0.000 0.284 206 I C -0.760 175.411 176.117 0.089 0.000 1.038 206 I CA -1.157 60.173 61.300 0.051 0.000 1.083 206 I CB 0.483 38.490 38.000 0.011 0.000 1.223 206 I HN 0.739 nan 8.210 nan 0.000 0.443 207 c N 4.421 123.071 118.600 0.082 0.000 2.463 207 c HA 0.691 5.261 4.570 -0.000 0.000 0.380 207 c C 0.624 174.751 174.090 0.062 0.000 1.264 207 c CA -0.550 55.830 56.329 0.086 0.000 2.161 207 c CB 0.600 43.168 42.510 0.097 0.000 2.515 207 c HN 0.888 nan 8.230 nan 0.000 0.565 208 N N 0.807 119.542 118.700 0.058 0.000 2.617 208 N HA 0.455 5.195 4.740 -0.000 0.000 0.263 208 N C 0.292 175.824 175.510 0.038 0.000 1.074 208 N CA 1.105 54.180 53.050 0.042 0.000 0.841 208 N CB 1.258 39.767 38.487 0.037 0.000 1.221 208 N HN 1.112 nan 8.380 nan 0.000 0.529 209 G N 2.460 111.279 108.800 0.032 0.000 2.554 209 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 209 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 209 G C 0.445 175.360 174.900 0.025 0.000 1.172 209 G CA 0.475 45.589 45.100 0.023 0.000 0.950 209 G HN 0.972 nan 8.290 nan 0.000 0.557 210 S N 0.502 116.215 115.700 0.022 0.000 2.554 210 S HA 0.448 4.917 4.470 -0.000 0.000 0.226 210 S C 0.739 175.365 174.600 0.044 0.000 0.980 210 S CA 0.229 58.440 58.200 0.018 0.000 0.939 210 S CB 0.296 63.492 63.200 -0.006 0.000 0.832 210 S HN 0.696 nan 8.310 nan 0.000 0.486 211 R N 0.842 121.373 120.500 0.052 0.000 2.407 211 R HA 0.611 4.951 4.340 -0.000 0.000 0.303 211 R C -1.082 175.270 176.300 0.087 0.000 0.981 211 R CA -0.366 55.773 56.100 0.066 0.000 0.905 211 R CB 1.141 31.473 30.300 0.054 0.000 1.099 211 R HN 0.290 nan 8.270 nan 0.000 0.459 212 c N 1.184 119.847 118.600 0.104 0.000 2.547 212 c HA 0.651 5.221 4.570 -0.000 0.000 0.313 212 c C 0.186 174.442 174.090 0.276 0.000 1.191 212 c CA -0.827 55.592 56.329 0.149 0.000 1.474 212 c CB 1.594 44.146 42.510 0.070 0.000 2.081 212 c HN 0.942 nan 8.230 nan 0.000 0.476 213 S N 0.788 116.686 115.700 0.330 0.000 2.632 213 S HA 0.799 5.268 4.470 -0.000 0.000 0.289 213 S C -0.880 173.747 174.600 0.045 0.000 1.115 213 S CA -0.672 57.697 58.200 0.283 0.000 0.889 213 S CB 0.760 64.024 63.200 0.107 0.000 1.116 213 S HN 0.571 nan 8.310 nan 0.000 0.486 214 V N 2.479 122.189 119.914 -0.340 0.000 2.715 214 V HA 0.204 4.324 4.120 -0.000 0.000 0.299 214 V C 0.696 176.631 176.094 -0.266 0.000 1.054 214 V CA -0.385 61.551 62.300 -0.607 0.000 1.077 214 V CB 0.248 31.713 31.823 -0.597 0.000 0.972 214 V HN 0.972 nan 8.190 nan 0.000 0.484 215 K N 3.605 123.866 120.400 -0.232 0.000 2.322 215 K HA 0.473 4.793 4.320 -0.000 0.000 0.283 215 K C 0.956 177.495 176.600 -0.102 0.000 1.042 215 K CA -0.086 56.128 56.287 -0.123 0.000 0.958 215 K CB 0.895 33.340 32.500 -0.093 0.000 0.984 215 K HN 0.532 nan 8.250 nan 0.000 0.473 216 K N 2.137 122.497 120.400 -0.068 0.000 2.002 216 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 216 K C 1.125 177.699 176.600 -0.044 0.000 1.048 216 K CA 2.378 58.634 56.287 -0.052 0.000 0.930 216 K CB -0.999 31.481 32.500 -0.034 0.000 0.714 216 K HN 0.999 nan 8.250 nan 0.000 0.438 217 E N 0.000 120.179 120.200 -0.035 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440