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 2dsa_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLYYSPGAC SLSPHIALRE AGLNFELVQV DLASKKTASG QDYLEVNPAG DATA SEQUENCE YVPCLQLDDG RTLTEGPAIV QYVADQVPGK QLAPANGSFE RYHLQQWLNF DATA SEQUENCE ISSELHKSFS PLFNPASSDE WKNAVRQSLN TRLGQVARQL EHAPYLLGDQ DATA SEQUENCE LSVADIYLFV VLGWSAYVNI DLSPWPSLQA FQGRVGGREA VQSALRAEGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 K N 3.428 123.860 120.400 0.054 0.000 2.397 2 K HA 0.680 4.977 4.320 -0.038 0.000 0.253 2 K C -1.664 174.913 176.600 -0.038 0.000 0.932 2 K CA -0.904 55.361 56.287 -0.036 0.000 0.795 2 K CB 2.707 35.094 32.500 -0.188 0.000 1.159 2 K HN 0.569 nan 8.250 nan 0.000 0.424 3 L N 3.711 124.912 121.223 -0.037 0.000 2.280 3 L HA 0.370 4.687 4.340 -0.038 0.000 0.287 3 L C -1.468 175.392 176.870 -0.018 0.000 1.023 3 L CA -0.328 54.512 54.840 0.000 0.000 0.819 3 L CB 0.300 42.331 42.059 -0.047 0.000 1.212 3 L HN 0.436 nan 8.230 nan 0.000 0.420 4 Y N 6.174 126.567 120.300 0.155 0.000 2.393 4 Y HA 0.419 4.941 4.550 -0.047 0.000 0.338 4 Y C -0.167 175.816 175.900 0.138 0.000 1.029 4 Y CA 0.267 58.441 58.100 0.124 0.000 1.239 4 Y CB 0.319 38.850 38.460 0.118 0.000 1.170 4 Y HN 0.637 nan 8.280 nan 0.000 0.515 5 Y N -0.491 119.822 120.300 0.021 0.000 2.655 5 Y HA 0.779 5.322 4.550 -0.012 0.000 0.336 5 Y C -1.210 174.674 175.900 -0.027 0.000 1.154 5 Y CA -1.281 56.822 58.100 0.005 0.000 1.055 5 Y CB 1.820 40.269 38.460 -0.018 0.000 1.295 5 Y HN 0.378 nan 8.280 nan 0.000 0.465 6 S N 2.462 118.037 115.700 -0.210 0.000 2.619 6 S HA 0.573 5.020 4.470 -0.038 0.000 0.280 6 S C -3.145 171.447 174.600 -0.013 0.000 1.150 6 S CA -1.661 56.342 58.200 -0.328 0.000 0.978 6 S CB 1.273 64.345 63.200 -0.212 0.000 1.041 6 S HN 0.497 nan 8.310 nan 0.000 0.485 7 P HA 0.186 nan 4.420 nan 0.000 0.261 7 P C 1.007 178.346 177.300 0.064 0.000 1.173 7 P CA 1.554 64.755 63.100 0.168 0.000 0.760 7 P CB 0.258 32.030 31.700 0.120 0.000 0.783 8 G N 1.897 110.765 108.800 0.114 0.000 2.267 8 G HA2 -0.271 3.666 3.960 -0.038 0.000 0.257 8 G HA3 -0.271 3.666 3.960 -0.038 0.000 0.257 8 G C 0.609 175.577 174.900 0.114 0.000 0.998 8 G CA 0.209 45.346 45.100 0.062 0.000 0.620 8 G HN 0.857 nan 8.290 nan 0.000 0.529 9 A N -0.215 122.647 122.820 0.070 0.000 2.292 9 A HA 0.494 4.791 4.320 -0.038 0.000 0.265 9 A C 2.252 180.019 177.584 0.306 0.000 1.133 9 A CA 1.055 53.142 52.037 0.083 0.000 0.807 9 A CB -0.282 18.718 19.000 -0.000 0.000 1.102 9 A HN 1.776 nan 8.150 nan 0.000 0.502 10 C N -0.902 118.632 119.300 0.390 0.000 2.422 10 C HA -0.035 4.403 4.460 -0.038 0.000 0.286 10 C C 2.439 177.532 174.990 0.171 0.000 1.412 10 C CA 0.800 60.005 59.018 0.313 0.000 1.786 10 C CB -2.189 25.746 27.740 0.326 0.000 1.835 10 C HN 0.904 nan 8.230 nan 0.000 0.533 11 S N 1.422 117.233 115.700 0.185 0.000 2.500 11 S HA -0.143 4.304 4.470 -0.038 0.000 0.239 11 S C 1.519 176.233 174.600 0.190 0.000 0.989 11 S CA 1.238 59.544 58.200 0.177 0.000 0.951 11 S CB -0.753 62.585 63.200 0.230 0.000 0.759 11 S HN 0.659 nan 8.310 nan 0.000 0.523 12 L N 1.963 123.307 121.223 0.201 0.000 2.201 12 L HA 0.043 4.360 4.340 -0.038 0.000 0.212 12 L C 2.473 179.413 176.870 0.116 0.000 1.105 12 L CA 1.557 56.513 54.840 0.192 0.000 0.775 12 L CB -1.015 41.146 42.059 0.170 0.000 0.913 12 L HN 0.409 nan 8.230 nan 0.000 0.440 13 S N -0.076 115.671 115.700 0.078 0.000 2.343 13 S HA -0.052 4.396 4.470 -0.038 0.000 0.219 13 S C -0.223 174.376 174.600 -0.000 0.000 1.033 13 S CA 1.630 59.851 58.200 0.035 0.000 1.014 13 S CB -1.168 62.018 63.200 -0.023 0.000 0.915 13 S HN 0.357 nan 8.310 nan 0.000 0.435 14 P HA -0.093 nan 4.420 nan 0.000 0.218 14 P C 1.250 178.519 177.300 -0.052 0.000 1.148 14 P CA 1.310 64.386 63.100 -0.041 0.000 0.822 14 P CB -0.283 31.398 31.700 -0.032 0.000 0.784 15 H N -0.279 118.717 119.070 -0.124 0.000 2.293 15 H HA -0.091 4.443 4.556 -0.037 0.000 0.300 15 H C 1.905 177.162 175.328 -0.119 0.000 1.082 15 H CA 1.190 57.143 56.048 -0.158 0.000 1.308 15 H CB -0.345 29.375 29.762 -0.070 0.000 1.375 15 H HN -0.012 nan 8.280 nan 0.000 0.495 16 I N 0.920 121.445 120.570 -0.075 0.000 2.208 16 I HA -0.292 3.856 4.170 -0.038 0.000 0.245 16 I C 2.968 179.031 176.117 -0.090 0.000 1.097 16 I CA 0.988 62.214 61.300 -0.124 0.000 1.363 16 I CB -0.469 37.479 38.000 -0.086 0.000 1.051 16 I HN 0.390 nan 8.210 nan 0.000 0.413 17 A N 1.095 123.870 122.820 -0.075 0.000 1.883 17 A HA -0.200 4.098 4.320 -0.038 0.000 0.217 17 A C 2.302 179.826 177.584 -0.101 0.000 1.186 17 A CA 1.586 53.575 52.037 -0.081 0.000 0.624 17 A CB -0.957 18.003 19.000 -0.066 0.000 0.822 17 A HN 0.378 nan 8.150 nan 0.000 0.444 18 L N -0.874 120.247 121.223 -0.169 0.000 2.012 18 L HA -0.256 4.061 4.340 -0.038 0.000 0.210 18 L C 2.919 179.757 176.870 -0.053 0.000 1.073 18 L CA 1.827 56.521 54.840 -0.244 0.000 0.748 18 L CB -0.502 41.080 42.059 -0.794 0.000 0.891 18 L HN 0.371 nan 8.230 nan 0.000 0.431 19 R N -0.395 120.116 120.500 0.019 0.000 2.073 19 R HA -0.146 4.171 4.340 -0.038 0.000 0.234 19 R C 2.176 178.480 176.300 0.006 0.000 1.134 19 R CA 1.169 57.316 56.100 0.080 0.000 0.952 19 R CB -0.428 29.904 30.300 0.053 0.000 0.850 19 R HN 0.384 nan 8.270 nan 0.000 0.433 20 E N 0.724 120.899 120.200 -0.042 0.000 2.153 20 E HA -0.141 4.186 4.350 -0.038 0.000 0.194 20 E C 1.861 178.431 176.600 -0.050 0.000 0.988 20 E CA 1.237 57.600 56.400 -0.062 0.000 0.811 20 E CB -0.076 29.570 29.700 -0.090 0.000 0.746 20 E HN 0.341 nan 8.360 nan 0.000 0.466 21 A N 0.080 122.875 122.820 -0.042 0.000 2.119 21 A HA 0.146 4.443 4.320 -0.038 0.000 0.216 21 A C 1.807 179.384 177.584 -0.011 0.000 1.152 21 A CA 1.229 53.244 52.037 -0.036 0.000 0.708 21 A CB -0.318 18.655 19.000 -0.045 0.000 0.805 21 A HN 0.300 nan 8.150 nan 0.000 0.460 22 G N -1.309 107.499 108.800 0.013 0.000 2.160 22 G HA2 -0.227 3.710 3.960 -0.038 0.000 0.251 22 G HA3 -0.227 3.710 3.960 -0.038 0.000 0.251 22 G C 0.074 175.009 174.900 0.058 0.000 1.008 22 G CA 0.460 45.579 45.100 0.032 0.000 0.724 22 G HN 0.457 nan 8.290 nan 0.000 0.514 23 L N 0.782 122.059 121.223 0.089 0.000 2.439 23 L HA 0.421 4.738 4.340 -0.038 0.000 0.261 23 L C 0.899 177.913 176.870 0.241 0.000 1.153 23 L CA -0.813 54.102 54.840 0.125 0.000 0.808 23 L CB 0.731 42.850 42.059 0.099 0.000 1.126 23 L HN 0.474 nan 8.230 nan 0.000 0.460 24 N N 1.333 120.149 118.700 0.194 0.000 2.405 24 N HA 0.666 5.384 4.740 -0.038 0.000 0.299 24 N C -1.188 174.463 175.510 0.236 0.000 1.075 24 N CA -0.484 52.663 53.050 0.162 0.000 0.884 24 N CB 2.389 40.883 38.487 0.012 0.000 1.194 24 N HN 0.453 nan 8.380 nan 0.000 0.491 25 F N -2.015 117.919 119.950 -0.026 0.000 2.741 25 F HA 0.497 4.999 4.527 -0.042 0.000 0.311 25 F C -1.562 174.194 175.800 -0.074 0.000 1.149 25 F CA -1.187 56.788 58.000 -0.041 0.000 0.930 25 F CB 1.090 40.067 39.000 -0.039 0.000 1.312 25 F HN 0.169 nan 8.300 nan 0.000 0.450 26 E N 2.548 122.723 120.200 -0.042 0.000 2.166 26 E HA 0.433 4.761 4.350 -0.038 0.000 0.275 26 E C -0.846 175.713 176.600 -0.069 0.000 0.941 26 E CA -0.608 55.699 56.400 -0.156 0.000 0.784 26 E CB 2.417 32.055 29.700 -0.104 0.000 1.115 26 E HN 0.688 nan 8.360 nan 0.000 0.399 27 L N 2.071 123.196 121.223 -0.163 0.000 2.367 27 L HA 0.244 4.561 4.340 -0.038 0.000 0.275 27 L C -0.199 176.671 176.870 0.001 0.000 1.129 27 L CA -0.579 54.188 54.840 -0.121 0.000 0.839 27 L CB 0.654 42.488 42.059 -0.376 0.000 1.133 27 L HN 0.149 nan 8.230 nan 0.000 0.453 28 V N 3.585 123.527 119.914 0.048 0.000 2.443 28 V HA 0.255 4.352 4.120 -0.038 0.000 0.293 28 V C -0.074 176.052 176.094 0.053 0.000 1.021 28 V CA -0.651 61.633 62.300 -0.027 0.000 0.848 28 V CB 1.512 33.120 31.823 -0.358 0.000 0.998 28 V HN 0.766 nan 8.190 nan 0.000 0.424 29 Q N 3.204 122.970 119.800 -0.057 0.000 2.306 29 Q HA 0.647 4.964 4.340 -0.038 0.000 0.241 29 Q C -1.285 174.559 176.000 -0.259 0.000 0.948 29 Q CA -0.324 55.235 55.803 -0.407 0.000 0.886 29 Q CB 1.799 30.299 28.738 -0.398 0.000 1.227 29 Q HN 0.600 nan 8.270 nan 0.000 0.457 30 V N 2.992 122.696 119.914 -0.350 0.000 2.588 30 V HA 0.154 4.251 4.120 -0.038 0.000 0.304 30 V C -0.883 175.064 176.094 -0.244 0.000 1.042 30 V CA -0.910 61.199 62.300 -0.319 0.000 0.877 30 V CB 1.734 33.209 31.823 -0.579 0.000 0.996 30 V HN 0.877 nan 8.190 nan 0.000 0.425 31 D N 3.717 124.020 120.400 -0.161 0.000 2.352 31 D HA 0.217 4.834 4.640 -0.038 0.000 0.245 31 D C 0.915 177.162 176.300 -0.088 0.000 1.224 31 D CA -0.016 53.918 54.000 -0.109 0.000 0.879 31 D CB 0.887 41.647 40.800 -0.066 0.000 1.057 31 D HN 0.480 nan 8.370 nan 0.000 0.491 32 L N 2.857 124.027 121.223 -0.089 0.000 2.633 32 L HA 0.038 4.355 4.340 -0.038 0.000 0.235 32 L C 1.769 178.631 176.870 -0.013 0.000 1.163 32 L CA 0.505 55.316 54.840 -0.048 0.000 0.859 32 L CB -0.355 41.671 42.059 -0.055 0.000 0.973 32 L HN 0.483 nan 8.230 nan 0.000 0.451 33 A N -0.277 122.531 122.820 -0.020 0.000 1.983 33 A HA -0.023 4.275 4.320 -0.038 0.000 0.207 33 A C 2.286 179.871 177.584 0.001 0.000 1.412 33 A CA 0.762 52.794 52.037 -0.009 0.000 0.750 33 A CB -0.360 18.630 19.000 -0.018 0.000 1.047 33 A HN 0.334 nan 8.150 nan 0.000 0.504 34 S N -0.684 115.015 115.700 -0.002 0.000 2.558 34 S HA 0.073 4.520 4.470 -0.038 0.000 0.217 34 S C 0.136 174.748 174.600 0.019 0.000 0.975 34 S CA 0.589 58.792 58.200 0.005 0.000 0.912 34 S CB -0.090 63.110 63.200 -0.000 0.000 0.776 34 S HN 0.334 nan 8.310 nan 0.000 0.526 35 K N 1.015 121.433 120.400 0.031 0.000 3.619 35 K HA -0.119 4.178 4.320 -0.038 0.000 0.275 35 K C -0.926 175.730 176.600 0.093 0.000 0.993 35 K CA 0.989 57.327 56.287 0.085 0.000 0.787 35 K CB -2.173 30.384 32.500 0.095 0.000 1.431 35 K HN 0.618 nan 8.250 nan 0.000 0.451 36 K N 0.212 120.640 120.400 0.046 0.000 2.468 36 K HA 0.313 4.610 4.320 -0.038 0.000 0.252 36 K C 0.457 177.063 176.600 0.010 0.000 0.932 36 K CA -0.592 55.721 56.287 0.044 0.000 0.794 36 K CB 2.017 34.530 32.500 0.022 0.000 1.241 36 K HN 0.332 nan 8.250 nan 0.000 0.428 37 T N -1.352 113.231 114.554 0.049 0.000 2.726 37 T HA 0.184 4.511 4.350 -0.038 0.000 0.294 37 T C 1.472 176.178 174.700 0.010 0.000 1.013 37 T CA -0.044 62.082 62.100 0.043 0.000 0.996 37 T CB 1.007 69.968 68.868 0.154 0.000 1.016 37 T HN 0.603 nan 8.240 nan 0.000 0.529 38 A N 1.084 123.902 122.820 -0.003 0.000 1.908 38 A HA -0.056 4.241 4.320 -0.038 0.000 0.218 38 A C 2.370 179.958 177.584 0.007 0.000 1.181 38 A CA 1.833 53.864 52.037 -0.011 0.000 0.627 38 A CB -1.429 17.562 19.000 -0.015 0.000 0.818 38 A HN 1.058 nan 8.150 nan 0.000 0.445 39 S N -1.072 114.643 115.700 0.025 0.000 2.720 39 S HA 0.359 4.806 4.470 -0.038 0.000 0.222 39 S C 1.334 175.952 174.600 0.029 0.000 0.958 39 S CA 0.762 58.978 58.200 0.028 0.000 0.943 39 S CB -0.638 62.584 63.200 0.037 0.000 0.779 39 S HN 1.848 nan 8.310 nan 0.000 0.526 40 G N 0.952 109.768 108.800 0.027 0.000 2.153 40 G HA2 -0.246 3.691 3.960 -0.038 0.000 0.252 40 G HA3 -0.246 3.691 3.960 -0.038 0.000 0.252 40 G C -0.071 174.849 174.900 0.033 0.000 0.994 40 G CA 0.016 45.131 45.100 0.024 0.000 0.698 40 G HN 0.522 nan 8.290 nan 0.000 0.521 41 Q N 0.223 120.054 119.800 0.053 0.000 2.260 41 Q HA 0.434 4.751 4.340 -0.038 0.000 0.238 41 Q C -0.270 175.769 176.000 0.065 0.000 0.948 41 Q CA -0.641 55.197 55.803 0.059 0.000 0.895 41 Q CB 0.932 29.718 28.738 0.082 0.000 1.218 41 Q HN 0.324 nan 8.270 nan 0.000 0.470 42 D N 0.462 120.889 120.400 0.046 0.000 2.336 42 D HA -0.020 4.597 4.640 -0.038 0.000 0.249 42 D C 0.242 176.572 176.300 0.049 0.000 1.213 42 D CA -0.099 53.925 54.000 0.040 0.000 0.870 42 D CB 0.159 40.962 40.800 0.005 0.000 1.076 42 D HN 0.439 nan 8.370 nan 0.000 0.483 43 Y N 4.103 124.360 120.300 -0.072 0.000 2.352 43 Y HA -0.053 4.482 4.550 -0.025 0.000 0.292 43 Y C 1.557 177.365 175.900 -0.154 0.000 1.136 43 Y CA 1.282 59.302 58.100 -0.132 0.000 1.227 43 Y CB -0.011 38.382 38.460 -0.111 0.000 0.991 43 Y HN 0.525 nan 8.280 nan 0.000 0.545 44 L N -0.159 120.958 121.223 -0.176 0.000 2.456 44 L HA -0.122 4.195 4.340 -0.038 0.000 0.224 44 L C 2.031 178.755 176.870 -0.243 0.000 1.148 44 L CA 1.017 55.710 54.840 -0.245 0.000 0.825 44 L CB -0.322 41.661 42.059 -0.127 0.000 0.937 44 L HN 0.099 nan 8.230 nan 0.000 0.450 45 E N -0.156 119.924 120.200 -0.201 0.000 2.216 45 E HA -0.101 4.226 4.350 -0.038 0.000 0.192 45 E C 1.991 178.449 176.600 -0.236 0.000 0.988 45 E CA 0.683 56.982 56.400 -0.169 0.000 0.834 45 E CB 0.220 29.861 29.700 -0.099 0.000 0.772 45 E HN 0.205 nan 8.360 nan 0.000 0.479 46 V N 0.363 120.049 119.914 -0.380 0.000 2.326 46 V HA 0.012 4.109 4.120 -0.038 0.000 0.238 46 V C 0.827 176.587 176.094 -0.558 0.000 1.038 46 V CA 1.099 63.110 62.300 -0.481 0.000 1.032 46 V CB -0.337 31.094 31.823 -0.654 0.000 0.675 46 V HN 0.194 nan 8.190 nan 0.000 0.467 47 N N 0.482 118.652 118.700 -0.882 0.000 2.518 47 N HA 0.302 5.019 4.740 -0.038 0.000 0.254 47 N C -2.116 173.056 175.510 -0.564 0.000 0.979 47 N CA -2.219 50.422 53.050 -0.681 0.000 0.930 47 N CB 2.014 40.073 38.487 -0.713 0.000 1.152 47 N HN -0.065 nan 8.380 nan 0.000 0.505 48 P HA -0.107 nan 4.420 nan 0.000 0.217 48 P C 0.665 177.795 177.300 -0.282 0.000 1.148 48 P CA 1.117 64.052 63.100 -0.275 0.000 0.828 48 P CB 0.218 31.799 31.700 -0.199 0.000 0.783 49 A N -0.959 121.624 122.820 -0.395 0.000 2.168 49 A HA 0.303 4.600 4.320 -0.038 0.000 0.215 49 A C 1.842 179.156 177.584 -0.449 0.000 1.152 49 A CA 1.079 52.832 52.037 -0.474 0.000 0.716 49 A CB -1.441 17.067 19.000 -0.819 0.000 0.794 49 A HN 0.264 nan 8.150 nan 0.000 0.465 50 G N -1.971 106.603 108.800 -0.377 0.000 2.168 50 G HA2 -0.328 3.610 3.960 -0.038 0.000 0.263 50 G HA3 -0.328 3.610 3.960 -0.038 0.000 0.263 50 G C 0.062 175.057 174.900 0.158 0.000 0.977 50 G CA 0.797 45.844 45.100 -0.087 0.000 0.659 50 G HN 1.272 nan 8.290 nan 0.000 0.533 51 Y N -0.690 119.725 120.300 0.191 0.000 2.568 51 Y HA 0.802 5.326 4.550 -0.043 0.000 0.327 51 Y C 0.424 176.494 175.900 0.283 0.000 1.163 51 Y CA -2.125 56.094 58.100 0.199 0.000 1.219 51 Y CB 0.809 39.337 38.460 0.113 0.000 1.308 51 Y HN 0.709 nan 8.280 nan 0.000 0.503 52 V N -0.935 119.240 119.914 0.435 0.000 2.850 52 V HA 0.771 4.868 4.120 -0.038 0.000 0.315 52 V C -2.584 173.683 176.094 0.288 0.000 1.064 52 V CA -2.416 60.081 62.300 0.328 0.000 0.979 52 V CB 1.129 33.042 31.823 0.150 0.000 1.039 52 V HN 0.835 nan 8.190 nan 0.000 0.452 53 P HA 0.448 nan 4.420 nan 0.000 0.278 53 P C -1.065 176.410 177.300 0.292 0.000 1.266 53 P CA -0.430 62.819 63.100 0.247 0.000 0.807 53 P CB 1.521 33.317 31.700 0.160 0.000 1.094 54 C N 2.052 121.549 119.300 0.328 0.000 2.608 54 C HA 0.612 5.049 4.460 -0.038 0.000 0.325 54 C C -1.069 174.115 174.990 0.322 0.000 1.147 54 C CA -0.600 58.591 59.018 0.288 0.000 1.359 54 C CB 0.200 28.094 27.740 0.257 0.000 1.912 54 C HN 0.566 nan 8.230 nan 0.000 0.466 55 L N 5.073 126.399 121.223 0.171 0.000 2.296 55 L HA 0.571 4.888 4.340 -0.038 0.000 0.286 55 L C -0.114 176.817 176.870 0.102 0.000 1.023 55 L CA 0.488 55.394 54.840 0.111 0.000 0.812 55 L CB 1.324 43.380 42.059 -0.005 0.000 1.223 55 L HN 0.835 nan 8.230 nan 0.000 0.421 56 Q N 4.516 124.411 119.800 0.160 0.000 2.293 56 Q HA 0.520 4.837 4.340 -0.038 0.000 0.261 56 Q C -1.280 174.749 176.000 0.047 0.000 0.960 56 Q CA -0.706 55.173 55.803 0.127 0.000 0.882 56 Q CB 1.329 30.229 28.738 0.269 0.000 1.275 56 Q HN 0.710 nan 8.270 nan 0.000 0.445 57 L N 2.891 124.113 121.223 -0.003 0.000 2.456 57 L HA 0.161 4.478 4.340 -0.038 0.000 0.257 57 L C 0.715 177.607 176.870 0.037 0.000 1.162 57 L CA -0.474 54.367 54.840 0.002 0.000 0.808 57 L CB 0.467 42.506 42.059 -0.034 0.000 1.136 57 L HN 0.786 nan 8.230 nan 0.000 0.466 58 D N 0.135 120.565 120.400 0.049 0.000 2.149 58 D HA -0.218 4.399 4.640 -0.038 0.000 0.194 58 D C 1.356 177.677 176.300 0.036 0.000 1.001 58 D CA 1.727 55.755 54.000 0.045 0.000 0.849 58 D CB -0.131 40.698 40.800 0.048 0.000 0.939 58 D HN 0.600 nan 8.370 nan 0.000 0.449 59 D N -0.654 119.765 120.400 0.032 0.000 2.191 59 D HA -0.114 4.503 4.640 -0.038 0.000 0.195 59 D C 1.902 178.214 176.300 0.019 0.000 1.003 59 D CA 2.014 56.028 54.000 0.023 0.000 0.867 59 D CB -0.410 40.401 40.800 0.017 0.000 0.926 59 D HN 0.410 nan 8.370 nan 0.000 0.450 60 G N -0.665 108.149 108.800 0.023 0.000 2.234 60 G HA2 -0.335 3.602 3.960 -0.038 0.000 0.235 60 G HA3 -0.335 3.602 3.960 -0.038 0.000 0.235 60 G C 0.382 175.286 174.900 0.008 0.000 0.997 60 G CA -0.013 45.101 45.100 0.024 0.000 0.623 60 G HN 0.336 nan 8.290 nan 0.000 0.514 61 R N 1.564 122.060 120.500 -0.007 0.000 2.679 61 R HA 0.514 4.831 4.340 -0.038 0.000 0.268 61 R C 0.859 177.132 176.300 -0.044 0.000 1.044 61 R CA 1.169 57.251 56.100 -0.031 0.000 1.105 61 R CB 0.530 30.805 30.300 -0.042 0.000 0.989 61 R HN 0.466 nan 8.270 nan 0.000 0.447 62 T N -0.541 113.980 114.554 -0.054 0.000 2.916 62 T HA 0.663 4.990 4.350 -0.038 0.000 0.292 62 T C -1.078 173.577 174.700 -0.076 0.000 1.064 62 T CA -0.942 61.126 62.100 -0.054 0.000 1.011 62 T CB 1.419 70.261 68.868 -0.043 0.000 1.152 62 T HN 0.124 nan 8.240 nan 0.000 0.510 63 L N 1.963 123.146 121.223 -0.066 0.000 2.431 63 L HA 0.763 5.080 4.340 -0.038 0.000 0.266 63 L C 0.252 177.122 176.870 0.000 0.000 0.978 63 L CA -0.101 54.706 54.840 -0.056 0.000 0.822 63 L CB 2.237 44.229 42.059 -0.112 0.000 1.310 63 L HN 1.254 nan 8.230 nan 0.000 0.409 64 T N -0.387 114.181 114.554 0.023 0.000 2.883 64 T HA 0.824 5.151 4.350 -0.038 0.000 0.284 64 T C -1.175 173.583 174.700 0.097 0.000 1.041 64 T CA -0.766 61.386 62.100 0.086 0.000 1.007 64 T CB 1.806 70.733 68.868 0.098 0.000 1.220 64 T HN 0.486 nan 8.240 nan 0.000 0.552 65 E N -0.724 119.564 120.200 0.147 0.000 7.473 65 E HA -0.133 4.194 4.350 -0.038 0.000 0.374 65 E C 0.944 177.557 176.600 0.022 0.000 0.644 65 E CA 0.649 57.100 56.400 0.085 0.000 1.131 65 E CB -1.449 28.298 29.700 0.078 0.000 0.938 65 E HN 1.115 nan 8.360 nan 0.000 0.266 66 G N 3.972 112.746 108.800 -0.043 0.000 2.599 66 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.219 66 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.219 66 G C -0.755 174.055 174.900 -0.150 0.000 1.193 66 G CA 1.385 46.381 45.100 -0.173 0.000 0.778 66 G HN 0.420 nan 8.290 nan 0.000 0.589 67 P HA -0.089 nan 4.420 nan 0.000 0.216 67 P C 2.128 179.446 177.300 0.031 0.000 1.150 67 P CA 2.097 65.204 63.100 0.013 0.000 0.843 67 P CB -0.145 31.615 31.700 0.100 0.000 0.787 68 A N -0.992 121.848 122.820 0.033 0.000 1.872 68 A HA -0.137 4.160 4.320 -0.038 0.000 0.214 68 A C 2.192 179.812 177.584 0.061 0.000 1.187 68 A CA 1.251 53.318 52.037 0.049 0.000 0.614 68 A CB -1.489 17.539 19.000 0.046 0.000 0.826 68 A HN 0.082 nan 8.150 nan 0.000 0.442 69 I N 0.509 121.101 120.570 0.037 0.000 2.163 69 I HA -0.246 3.901 4.170 -0.038 0.000 0.243 69 I C 2.517 178.675 176.117 0.067 0.000 1.085 69 I CA 1.749 63.076 61.300 0.046 0.000 1.347 69 I CB -0.357 37.652 38.000 0.016 0.000 1.044 69 I HN 0.342 nan 8.210 nan 0.000 0.408 70 V N -1.691 118.231 119.914 0.014 0.000 2.626 70 V HA -0.237 3.861 4.120 -0.038 0.000 0.252 70 V C 2.116 178.221 176.094 0.019 0.000 1.067 70 V CA 1.362 63.663 62.300 0.002 0.000 1.081 70 V CB -0.983 30.821 31.823 -0.031 0.000 0.686 70 V HN 0.455 nan 8.190 nan 0.000 0.468 71 Q N -0.723 119.100 119.800 0.039 0.000 2.083 71 Q HA -0.136 4.181 4.340 -0.038 0.000 0.198 71 Q C 2.154 178.178 176.000 0.040 0.000 0.969 71 Q CA 1.997 57.817 55.803 0.029 0.000 0.838 71 Q CB -0.384 28.374 28.738 0.034 0.000 0.900 71 Q HN 0.817 nan 8.270 nan 0.000 0.436 72 Y N 0.998 121.285 120.300 -0.021 0.000 2.128 72 Y HA -0.305 4.223 4.550 -0.037 0.000 0.284 72 Y C 2.078 177.961 175.900 -0.028 0.000 1.154 72 Y CA 1.499 59.587 58.100 -0.019 0.000 1.149 72 Y CB -0.314 38.139 38.460 -0.011 0.000 0.976 72 Y HN -0.153 nan 8.280 nan 0.000 0.505 73 V N 0.631 120.591 119.914 0.077 0.000 2.255 73 V HA -0.397 3.700 4.120 -0.038 0.000 0.247 73 V C 2.720 178.746 176.094 -0.113 0.000 1.051 73 V CA 2.104 64.388 62.300 -0.026 0.000 1.018 73 V CB -1.713 30.111 31.823 0.002 0.000 0.641 73 V HN 0.606 nan 8.190 nan 0.000 0.445 74 A N -0.212 122.557 122.820 -0.085 0.000 1.917 74 A HA -0.282 4.015 4.320 -0.038 0.000 0.219 74 A C 1.905 179.416 177.584 -0.120 0.000 1.182 74 A CA 2.208 54.190 52.037 -0.091 0.000 0.633 74 A CB -0.663 18.296 19.000 -0.068 0.000 0.819 74 A HN 0.572 nan 8.150 nan 0.000 0.448 75 D N -0.747 119.557 120.400 -0.159 0.000 2.371 75 D HA -0.043 4.574 4.640 -0.038 0.000 0.221 75 D C 1.849 178.018 176.300 -0.219 0.000 0.986 75 D CA 0.540 54.436 54.000 -0.174 0.000 0.899 75 D CB -0.061 40.636 40.800 -0.171 0.000 0.902 75 D HN 0.378 nan 8.370 nan 0.000 0.530 76 Q N -0.280 119.358 119.800 -0.271 0.000 2.187 76 Q HA 0.049 4.366 4.340 -0.038 0.000 0.199 76 Q C 0.574 176.496 176.000 -0.130 0.000 0.957 76 Q CA 0.517 56.179 55.803 -0.236 0.000 0.857 76 Q CB 0.580 29.166 28.738 -0.254 0.000 0.929 76 Q HN 0.118 nan 8.270 nan 0.000 0.453 77 V N 2.856 122.704 119.914 -0.110 0.000 2.320 77 V HA 0.130 4.227 4.120 -0.038 0.000 0.257 77 V C -1.794 174.257 176.094 -0.071 0.000 0.996 77 V CA -0.886 61.369 62.300 -0.076 0.000 0.928 77 V CB 1.221 33.009 31.823 -0.059 0.000 1.169 77 V HN 0.042 nan 8.190 nan 0.000 0.475 78 P HA -0.136 nan 4.420 nan 0.000 0.216 78 P C 1.844 179.113 177.300 -0.051 0.000 1.150 78 P CA 1.677 64.740 63.100 -0.061 0.000 0.837 78 P CB 0.286 31.953 31.700 -0.055 0.000 0.786 79 G N 0.856 109.629 108.800 -0.045 0.000 2.517 79 G HA2 -0.255 3.683 3.960 -0.038 0.000 0.222 79 G HA3 -0.255 3.683 3.960 -0.038 0.000 0.222 79 G C 1.609 176.483 174.900 -0.045 0.000 1.109 79 G CA 0.730 45.806 45.100 -0.039 0.000 0.746 79 G HN 0.229 nan 8.290 nan 0.000 0.576 80 K N -0.108 120.261 120.400 -0.053 0.000 2.366 80 K HA 0.052 4.349 4.320 -0.038 0.000 0.198 80 K C 1.071 177.629 176.600 -0.071 0.000 1.044 80 K CA 0.171 56.421 56.287 -0.061 0.000 0.973 80 K CB 0.041 32.503 32.500 -0.064 0.000 0.767 80 K HN 0.490 nan 8.250 nan 0.000 0.475 81 Q N -0.040 119.721 119.800 -0.066 0.000 2.463 81 Q HA -0.173 4.144 4.340 -0.038 0.000 0.299 81 Q C 0.299 176.248 176.000 -0.085 0.000 1.353 81 Q CA 0.087 55.849 55.803 -0.068 0.000 0.828 81 Q CB -1.794 26.907 28.738 -0.061 0.000 1.157 81 Q HN 0.243 nan 8.270 nan 0.000 0.436 82 L N -1.296 119.877 121.223 -0.084 0.000 2.567 82 L HA 0.360 4.677 4.340 -0.038 0.000 0.225 82 L C 0.703 177.528 176.870 -0.075 0.000 1.119 82 L CA 0.602 55.387 54.840 -0.090 0.000 0.871 82 L CB 0.447 42.455 42.059 -0.085 0.000 1.036 82 L HN 0.366 nan 8.230 nan 0.000 0.459 83 A N -0.833 121.946 122.820 -0.068 0.000 2.574 83 A HA 0.673 4.970 4.320 -0.038 0.000 0.297 83 A C -2.675 174.873 177.584 -0.059 0.000 1.062 83 A CA -1.080 50.922 52.037 -0.059 0.000 0.686 83 A CB 0.738 19.704 19.000 -0.056 0.000 1.285 83 A HN -0.194 nan 8.150 nan 0.000 0.403 84 P HA 0.354 nan 4.420 nan 0.000 0.268 84 P C 0.190 177.451 177.300 -0.064 0.000 1.208 84 P CA 0.287 63.358 63.100 -0.049 0.000 0.777 84 P CB 0.571 32.245 31.700 -0.043 0.000 0.875 85 A N 2.991 125.782 122.820 -0.049 0.000 2.565 85 A HA 0.005 4.302 4.320 -0.038 0.000 0.237 85 A C 0.621 178.156 177.584 -0.081 0.000 1.053 85 A CA 0.022 52.027 52.037 -0.053 0.000 0.755 85 A CB -0.481 18.501 19.000 -0.029 0.000 0.980 85 A HN 0.532 nan 8.150 nan 0.000 0.506 86 N N 0.486 119.133 118.700 -0.089 0.000 2.395 86 N HA 0.250 4.967 4.740 -0.038 0.000 0.246 86 N C 1.416 176.867 175.510 -0.098 0.000 1.246 86 N CA 1.647 54.622 53.050 -0.126 0.000 0.879 86 N CB 0.786 39.222 38.487 -0.084 0.000 1.098 86 N HN 1.257 nan 8.380 nan 0.000 0.444 87 G N 0.021 108.735 108.800 -0.144 0.000 2.234 87 G HA2 -0.317 3.620 3.960 -0.038 0.000 0.260 87 G HA3 -0.317 3.620 3.960 -0.038 0.000 0.260 87 G C 0.262 175.196 174.900 0.057 0.000 0.987 87 G CA 0.752 45.855 45.100 0.005 0.000 0.625 87 G HN 0.883 nan 8.290 nan 0.000 0.532 88 S N -0.326 115.366 115.700 -0.014 0.000 2.584 88 S HA 0.606 5.054 4.470 -0.038 0.000 0.273 88 S C 0.999 175.667 174.600 0.114 0.000 1.311 88 S CA 0.320 58.562 58.200 0.071 0.000 1.034 88 S CB 1.472 64.699 63.200 0.046 0.000 0.939 88 S HN 1.006 nan 8.310 nan 0.000 0.513 89 F N 1.956 121.994 119.950 0.146 0.000 2.161 89 F HA -0.047 4.457 4.527 -0.037 0.000 0.300 89 F C 2.191 178.120 175.800 0.216 0.000 1.089 89 F CA 1.770 59.927 58.000 0.262 0.000 1.282 89 F CB -0.268 38.834 39.000 0.171 0.000 1.010 89 F HN 0.654 nan 8.300 nan 0.000 0.485 90 E N 0.254 120.525 120.200 0.118 0.000 2.204 90 E HA -0.218 4.109 4.350 -0.038 0.000 0.195 90 E C 2.187 178.754 176.600 -0.055 0.000 0.990 90 E CA 0.659 57.099 56.400 0.068 0.000 0.821 90 E CB -0.389 29.394 29.700 0.139 0.000 0.750 90 E HN 0.285 nan 8.360 nan 0.000 0.477 91 R N 0.365 120.764 120.500 -0.168 0.000 2.081 91 R HA -0.136 4.182 4.340 -0.038 0.000 0.235 91 R C 1.957 178.064 176.300 -0.322 0.000 1.131 91 R CA 1.358 57.298 56.100 -0.267 0.000 0.960 91 R CB -0.847 29.232 30.300 -0.370 0.000 0.856 91 R HN 0.266 nan 8.270 nan 0.000 0.436 92 Y N -1.248 118.950 120.300 -0.170 0.000 2.224 92 Y HA -0.208 4.319 4.550 -0.038 0.000 0.289 92 Y C 2.492 178.288 175.900 -0.173 0.000 1.146 92 Y CA 1.867 59.843 58.100 -0.206 0.000 1.182 92 Y CB -0.527 37.745 38.460 -0.313 0.000 0.983 92 Y HN 0.365 nan 8.280 nan 0.000 0.524 93 H N -0.300 118.620 119.070 -0.249 0.000 2.389 93 H HA -0.180 4.353 4.556 -0.038 0.000 0.299 93 H C 2.203 177.563 175.328 0.054 0.000 1.081 93 H CA 1.024 56.990 56.048 -0.137 0.000 1.345 93 H CB -0.054 29.643 29.762 -0.108 0.000 1.393 93 H HN 0.331 nan 8.280 nan 0.000 0.520 94 L N 1.173 122.443 121.223 0.077 0.000 1.989 94 L HA -0.241 4.076 4.340 -0.038 0.000 0.211 94 L C 2.391 179.334 176.870 0.121 0.000 1.071 94 L CA 1.759 56.645 54.840 0.076 0.000 0.749 94 L CB -0.440 41.624 42.059 0.008 0.000 0.890 94 L HN 0.340 nan 8.230 nan 0.000 0.431 95 Q N -0.964 118.880 119.800 0.073 0.000 2.096 95 Q HA -0.297 4.020 4.340 -0.038 0.000 0.204 95 Q C 2.245 178.308 176.000 0.106 0.000 0.982 95 Q CA 1.998 57.856 55.803 0.091 0.000 0.850 95 Q CB -0.357 28.427 28.738 0.077 0.000 0.901 95 Q HN 0.682 nan 8.270 nan 0.000 0.422 96 Q N 0.087 119.928 119.800 0.068 0.000 2.030 96 Q HA -0.226 4.091 4.340 -0.038 0.000 0.204 96 Q C 1.623 177.608 176.000 -0.025 0.000 0.986 96 Q CA 1.729 57.521 55.803 -0.018 0.000 0.843 96 Q CB -0.227 28.446 28.738 -0.109 0.000 0.904 96 Q HN 0.496 nan 8.270 nan 0.000 0.420 97 W N 0.733 122.077 121.300 0.074 0.000 2.363 97 W HA -0.116 4.521 4.660 -0.039 0.000 0.296 97 W C 2.203 178.804 176.519 0.137 0.000 1.212 97 W CA 0.576 57.955 57.345 0.055 0.000 1.260 97 W CB -0.151 29.274 29.460 -0.059 0.000 1.131 97 W HN 0.195 nan 8.180 nan 0.000 0.530 98 L N -0.110 121.324 121.223 0.351 0.000 2.042 98 L HA -0.274 4.043 4.340 -0.038 0.000 0.210 98 L C 2.127 179.190 176.870 0.321 0.000 1.076 98 L CA 1.675 56.724 54.840 0.348 0.000 0.749 98 L CB -0.923 41.296 42.059 0.266 0.000 0.893 98 L HN 0.052 nan 8.230 nan 0.000 0.432 99 N N -0.376 118.461 118.700 0.230 0.000 2.244 99 N HA -0.210 4.507 4.740 -0.038 0.000 0.183 99 N C 1.699 177.309 175.510 0.166 0.000 1.016 99 N CA 0.848 54.002 53.050 0.174 0.000 0.866 99 N CB -0.100 38.456 38.487 0.114 0.000 0.980 99 N HN 0.221 nan 8.380 nan 0.000 0.430 100 F N 0.785 120.754 119.950 0.032 0.000 2.102 100 F HA -0.030 4.475 4.527 -0.038 0.000 0.298 100 F C 1.796 177.623 175.800 0.045 0.000 1.105 100 F CA 1.250 59.253 58.000 0.005 0.000 1.239 100 F CB -0.201 38.749 39.000 -0.084 0.000 0.991 100 F HN 0.023 nan 8.300 nan 0.000 0.474 101 I N -0.357 120.374 120.570 0.268 0.000 2.163 101 I HA -0.353 3.795 4.170 -0.038 0.000 0.243 101 I C 2.775 178.802 176.117 -0.150 0.000 1.085 101 I CA 1.669 62.938 61.300 -0.052 0.000 1.347 101 I CB -0.878 36.919 38.000 -0.339 0.000 1.044 101 I HN 0.283 nan 8.210 nan 0.000 0.408 102 S N 0.398 116.123 115.700 0.042 0.000 2.348 102 S HA -0.195 4.252 4.470 -0.038 0.000 0.221 102 S C 2.212 176.845 174.600 0.055 0.000 1.033 102 S CA 2.049 60.364 58.200 0.192 0.000 1.010 102 S CB -0.396 62.993 63.200 0.316 0.000 0.891 102 S HN 0.573 nan 8.310 nan 0.000 0.442 103 S N -0.028 115.669 115.700 -0.005 0.000 2.458 103 S HA 0.202 4.650 4.470 -0.038 0.000 0.223 103 S C 1.520 176.053 174.600 -0.111 0.000 1.019 103 S CA 0.274 58.447 58.200 -0.046 0.000 0.937 103 S CB -0.220 62.959 63.200 -0.035 0.000 0.788 103 S HN 0.529 nan 8.310 nan 0.000 0.511 104 E N 0.649 120.692 120.200 -0.263 0.000 2.413 104 E HA 0.371 4.698 4.350 -0.038 0.000 0.203 104 E C 1.597 178.036 176.600 -0.270 0.000 0.957 104 E CA 0.175 56.333 56.400 -0.403 0.000 0.950 104 E CB 0.184 29.303 29.700 -0.968 0.000 0.957 104 E HN 0.486 nan 8.360 nan 0.000 0.497 105 L N -0.764 120.369 121.223 -0.151 0.000 2.783 105 L HA 0.158 4.475 4.340 -0.038 0.000 0.174 105 L C 2.510 179.586 176.870 0.344 0.000 1.235 105 L CA 0.114 55.000 54.840 0.077 0.000 0.862 105 L CB -0.775 41.296 42.059 0.020 0.000 1.249 105 L HN 0.100 nan 8.230 nan 0.000 0.518 106 H N 1.154 120.297 119.070 0.122 0.000 2.272 106 H HA -0.240 4.292 4.556 -0.040 0.000 0.289 106 H C 1.811 177.360 175.328 0.367 0.000 1.100 106 H CA 1.847 58.073 56.048 0.297 0.000 1.209 106 H CB 0.369 30.258 29.762 0.212 0.000 1.348 106 H HN 0.013 nan 8.280 nan 0.000 0.481 107 K N 0.329 120.916 120.400 0.310 0.000 2.280 107 K HA -0.025 4.272 4.320 -0.038 0.000 0.202 107 K C 2.309 179.039 176.600 0.216 0.000 1.047 107 K CA 0.858 57.256 56.287 0.184 0.000 0.942 107 K CB -0.128 32.404 32.500 0.053 0.000 0.739 107 K HN 0.243 nan 8.250 nan 0.000 0.457 108 S N 0.221 116.055 115.700 0.223 0.000 2.414 108 S HA 0.073 4.520 4.470 -0.038 0.000 0.227 108 S C 1.635 176.292 174.600 0.095 0.000 1.022 108 S CA 0.342 58.618 58.200 0.128 0.000 0.958 108 S CB -0.201 63.024 63.200 0.041 0.000 0.797 108 S HN 0.211 nan 8.310 nan 0.000 0.493 109 F N 2.191 122.227 119.950 0.143 0.000 2.216 109 F HA -0.097 4.406 4.527 -0.039 0.000 0.300 109 F C 2.641 178.462 175.800 0.036 0.000 1.085 109 F CA 0.782 58.834 58.000 0.088 0.000 1.326 109 F CB -0.442 38.790 39.000 0.386 0.000 1.027 109 F HN 0.103 nan 8.300 nan 0.000 0.497 110 S N 0.569 116.486 115.700 0.361 0.000 2.359 110 S HA -0.169 4.278 4.470 -0.038 0.000 0.223 110 S C -0.489 174.163 174.600 0.087 0.000 1.039 110 S CA 1.844 60.212 58.200 0.279 0.000 1.042 110 S CB -1.483 61.854 63.200 0.228 0.000 0.915 110 S HN 0.268 nan 8.310 nan 0.000 0.439 111 P HA 0.136 nan 4.420 nan 0.000 0.245 111 P C 0.934 177.987 177.300 -0.412 0.000 1.212 111 P CA 0.522 63.391 63.100 -0.385 0.000 0.774 111 P CB -0.147 31.111 31.700 -0.737 0.000 0.999 112 L N -2.212 118.821 121.223 -0.316 0.000 2.240 112 L HA 0.041 4.358 4.340 -0.038 0.000 0.211 112 L C 2.225 178.905 176.870 -0.316 0.000 1.106 112 L CA 1.015 55.637 54.840 -0.362 0.000 0.793 112 L CB -0.790 40.999 42.059 -0.451 0.000 0.927 112 L HN -0.123 nan 8.230 nan 0.000 0.446 113 F N -0.487 119.392 119.950 -0.118 0.000 2.558 113 F HA -0.039 4.471 4.527 -0.029 0.000 0.298 113 F C 1.344 177.067 175.800 -0.127 0.000 1.119 113 F CA 0.054 57.984 58.000 -0.116 0.000 1.451 113 F CB -0.044 38.860 39.000 -0.160 0.000 1.091 113 F HN 0.083 nan 8.300 nan 0.000 0.563 114 N N 1.951 120.643 118.700 -0.014 0.000 2.408 114 N HA 0.074 4.791 4.740 -0.038 0.000 0.257 114 N C -1.607 173.846 175.510 -0.096 0.000 1.064 114 N CA -1.984 51.021 53.050 -0.074 0.000 0.952 114 N CB 1.089 39.473 38.487 -0.171 0.000 1.093 114 N HN -0.087 nan 8.380 nan 0.000 0.490 115 P HA -0.068 nan 4.420 nan 0.000 0.221 115 P C 0.712 177.990 177.300 -0.036 0.000 1.150 115 P CA 0.758 63.837 63.100 -0.034 0.000 0.800 115 P CB 0.301 31.994 31.700 -0.011 0.000 0.787 116 A N 0.725 123.526 122.820 -0.032 0.000 1.968 116 A HA -0.021 4.276 4.320 -0.038 0.000 0.217 116 A C 1.403 178.990 177.584 0.005 0.000 1.169 116 A CA 0.820 52.858 52.037 0.001 0.000 0.638 116 A CB -1.387 17.630 19.000 0.028 0.000 0.812 116 A HN 0.397 nan 8.150 nan 0.000 0.446 117 S N 1.400 117.045 115.700 -0.091 0.000 2.552 117 S HA 0.311 4.759 4.470 -0.038 0.000 0.289 117 S C 0.495 175.086 174.600 -0.015 0.000 1.304 117 S CA -0.087 58.031 58.200 -0.137 0.000 1.063 117 S CB 0.186 62.938 63.200 -0.747 0.000 0.848 117 S HN 0.783 nan 8.310 nan 0.000 0.499 118 S N 1.869 117.671 115.700 0.169 0.000 2.596 118 S HA 0.139 4.586 4.470 -0.038 0.000 0.260 118 S C 0.322 174.979 174.600 0.095 0.000 1.336 118 S CA -0.451 57.832 58.200 0.138 0.000 0.993 118 S CB 0.233 63.545 63.200 0.185 0.000 0.923 118 S HN 0.746 nan 8.310 nan 0.000 0.567 119 D N 0.108 120.548 120.400 0.066 0.000 2.277 119 D HA 0.004 4.621 4.640 -0.038 0.000 0.208 119 D C 1.725 178.068 176.300 0.071 0.000 0.962 119 D CA 0.752 54.778 54.000 0.042 0.000 0.865 119 D CB -0.148 40.666 40.800 0.024 0.000 0.939 119 D HN 0.803 nan 8.370 nan 0.000 0.510 120 E N -0.819 119.443 120.200 0.103 0.000 2.152 120 E HA -0.132 4.195 4.350 -0.038 0.000 0.192 120 E C 1.644 178.350 176.600 0.177 0.000 0.983 120 E CA 0.398 56.861 56.400 0.105 0.000 0.818 120 E CB 0.092 29.840 29.700 0.080 0.000 0.758 120 E HN 0.239 nan 8.360 nan 0.000 0.467 121 W N 2.076 123.370 121.300 -0.010 0.000 2.380 121 W HA -0.097 4.541 4.660 -0.036 0.000 0.317 121 W C 1.672 178.179 176.519 -0.020 0.000 1.196 121 W CA 1.278 58.617 57.345 -0.011 0.000 1.307 121 W CB -0.580 28.876 29.460 -0.007 0.000 1.157 121 W HN -0.127 nan 8.180 nan 0.000 0.483 122 K N -0.024 120.439 120.400 0.104 0.000 2.074 122 K HA -0.241 4.056 4.320 -0.038 0.000 0.209 122 K C 1.620 178.219 176.600 -0.002 0.000 1.048 122 K CA 1.905 58.150 56.287 -0.072 0.000 0.926 122 K CB -0.519 31.902 32.500 -0.131 0.000 0.713 122 K HN 0.122 nan 8.250 nan 0.000 0.444 123 N N 0.584 119.306 118.700 0.036 0.000 2.244 123 N HA -0.093 4.624 4.740 -0.038 0.000 0.183 123 N C 1.570 177.106 175.510 0.043 0.000 1.016 123 N CA 1.135 54.201 53.050 0.026 0.000 0.866 123 N CB -0.238 38.267 38.487 0.029 0.000 0.980 123 N HN 0.200 nan 8.380 nan 0.000 0.430 124 A N 0.328 123.198 122.820 0.083 0.000 1.898 124 A HA -0.051 4.246 4.320 -0.038 0.000 0.216 124 A C 2.383 180.011 177.584 0.073 0.000 1.181 124 A CA 1.179 53.264 52.037 0.080 0.000 0.620 124 A CB -0.723 18.336 19.000 0.098 0.000 0.819 124 A HN 0.089 nan 8.150 nan 0.000 0.442 125 V N 0.033 120.008 119.914 0.102 0.000 2.358 125 V HA -0.249 3.848 4.120 -0.038 0.000 0.246 125 V C 2.606 178.687 176.094 -0.021 0.000 1.047 125 V CA 2.158 64.493 62.300 0.058 0.000 1.035 125 V CB -0.833 31.033 31.823 0.072 0.000 0.658 125 V HN 0.507 nan 8.190 nan 0.000 0.452 126 R N -0.418 120.059 120.500 -0.039 0.000 2.096 126 R HA -0.215 4.102 4.340 -0.038 0.000 0.235 126 R C 2.421 178.715 176.300 -0.011 0.000 1.127 126 R CA 1.719 57.784 56.100 -0.059 0.000 0.968 126 R CB -0.281 29.986 30.300 -0.055 0.000 0.861 126 R HN 0.596 nan 8.270 nan 0.000 0.440 127 Q N 0.199 120.007 119.800 0.013 0.000 2.046 127 Q HA -0.122 4.196 4.340 -0.038 0.000 0.200 127 Q C 1.901 177.922 176.000 0.035 0.000 0.975 127 Q CA 1.825 57.648 55.803 0.034 0.000 0.836 127 Q CB 0.141 28.900 28.738 0.034 0.000 0.896 127 Q HN 0.207 nan 8.270 nan 0.000 0.428 128 S N 0.904 116.617 115.700 0.022 0.000 2.370 128 S HA -0.163 4.284 4.470 -0.038 0.000 0.226 128 S C 1.881 176.481 174.600 0.000 0.000 1.033 128 S CA 1.062 59.271 58.200 0.015 0.000 1.011 128 S CB -0.314 62.892 63.200 0.011 0.000 0.852 128 S HN 0.358 nan 8.310 nan 0.000 0.457 129 L N 1.628 122.834 121.223 -0.028 0.000 2.017 129 L HA -0.171 4.146 4.340 -0.038 0.000 0.208 129 L C 2.237 179.087 176.870 -0.034 0.000 1.073 129 L CA 1.091 55.894 54.840 -0.061 0.000 0.745 129 L CB -0.604 41.362 42.059 -0.155 0.000 0.894 129 L HN 0.267 nan 8.230 nan 0.000 0.432 130 N N -0.635 118.087 118.700 0.038 0.000 2.094 130 N HA -0.181 4.536 4.740 -0.038 0.000 0.191 130 N C 1.731 177.323 175.510 0.136 0.000 1.023 130 N CA 2.011 55.158 53.050 0.162 0.000 0.857 130 N CB -0.596 38.029 38.487 0.231 0.000 1.013 130 N HN 0.310 nan 8.380 nan 0.000 0.426 131 T N 1.523 116.134 114.554 0.095 0.000 2.737 131 T HA -0.020 4.308 4.350 -0.038 0.000 0.265 131 T C 1.888 176.635 174.700 0.078 0.000 1.038 131 T CA 0.828 62.986 62.100 0.096 0.000 1.144 131 T CB 0.061 68.976 68.868 0.079 0.000 0.866 131 T HN 0.196 nan 8.240 nan 0.000 0.434 132 R N 1.001 121.536 120.500 0.059 0.000 2.092 132 R HA 0.113 4.430 4.340 -0.038 0.000 0.231 132 R C 2.467 178.824 176.300 0.096 0.000 1.119 132 R CA 0.763 56.944 56.100 0.134 0.000 0.970 132 R CB -1.046 29.274 30.300 0.034 0.000 0.864 132 R HN 0.413 nan 8.270 nan 0.000 0.440 133 L N -0.258 120.889 121.223 -0.127 0.000 2.046 133 L HA -0.076 4.241 4.340 -0.038 0.000 0.208 133 L C 2.588 179.100 176.870 -0.598 0.000 1.077 133 L CA 1.485 56.057 54.840 -0.447 0.000 0.747 133 L CB -1.020 40.514 42.059 -0.875 0.000 0.896 133 L HN 0.273 nan 8.230 nan 0.000 0.432 134 G N -0.755 107.821 108.800 -0.372 0.000 2.476 134 G HA2 -0.365 3.573 3.960 -0.038 0.000 0.218 134 G HA3 -0.365 3.573 3.960 -0.038 0.000 0.218 134 G C 1.497 176.395 174.900 -0.002 0.000 1.164 134 G CA 0.933 45.998 45.100 -0.059 0.000 0.768 134 G HN 0.403 nan 8.290 nan 0.000 0.560 135 Q N -0.138 119.688 119.800 0.043 0.000 2.061 135 Q HA -0.114 4.203 4.340 -0.038 0.000 0.204 135 Q C 2.750 178.779 176.000 0.048 0.000 0.984 135 Q CA 1.895 57.745 55.803 0.077 0.000 0.846 135 Q CB -0.167 28.648 28.738 0.128 0.000 0.902 135 Q HN 0.359 nan 8.270 nan 0.000 0.421 136 V N 1.047 120.971 119.914 0.015 0.000 2.343 136 V HA -0.260 3.838 4.120 -0.038 0.000 0.247 136 V C 2.441 178.432 176.094 -0.172 0.000 1.051 136 V CA 1.665 63.913 62.300 -0.087 0.000 1.036 136 V CB -1.281 30.487 31.823 -0.093 0.000 0.654 136 V HN 0.511 nan 8.190 nan 0.000 0.451 137 A N 0.350 123.068 122.820 -0.171 0.000 1.892 137 A HA -0.252 4.045 4.320 -0.038 0.000 0.218 137 A C 2.379 179.970 177.584 0.013 0.000 1.188 137 A CA 1.910 53.896 52.037 -0.085 0.000 0.631 137 A CB -0.495 18.473 19.000 -0.053 0.000 0.822 137 A HN 0.440 nan 8.150 nan 0.000 0.447 138 R N -0.880 119.653 120.500 0.055 0.000 2.081 138 R HA -0.155 4.162 4.340 -0.038 0.000 0.235 138 R C 2.324 178.727 176.300 0.173 0.000 1.131 138 R CA 1.686 57.856 56.100 0.117 0.000 0.960 138 R CB -0.826 29.557 30.300 0.137 0.000 0.856 138 R HN 0.728 nan 8.270 nan 0.000 0.436 139 Q N 1.189 121.044 119.800 0.092 0.000 2.112 139 Q HA -0.085 4.232 4.340 -0.038 0.000 0.206 139 Q C 1.740 177.751 176.000 0.019 0.000 0.987 139 Q CA 1.488 57.319 55.803 0.047 0.000 0.858 139 Q CB -0.282 28.401 28.738 -0.092 0.000 0.905 139 Q HN 0.342 nan 8.270 nan 0.000 0.420 140 L N 0.422 121.593 121.223 -0.087 0.000 2.645 140 L HA 0.054 4.371 4.340 -0.038 0.000 0.235 140 L C 1.506 178.367 176.870 -0.015 0.000 1.150 140 L CA 0.234 55.012 54.840 -0.103 0.000 0.911 140 L CB -0.166 41.763 42.059 -0.217 0.000 1.077 140 L HN 0.261 nan 8.230 nan 0.000 0.438 141 E N -0.867 119.355 120.200 0.037 0.000 2.230 141 E HA -0.118 4.209 4.350 -0.038 0.000 0.192 141 E C 1.613 178.181 176.600 -0.053 0.000 0.987 141 E CA 0.518 56.910 56.400 -0.014 0.000 0.841 141 E CB 0.154 29.825 29.700 -0.047 0.000 0.783 141 E HN 0.563 nan 8.360 nan 0.000 0.481 142 H N 0.101 119.163 119.070 -0.013 0.000 2.428 142 H HA 0.176 4.709 4.556 -0.038 0.000 0.296 142 H C 0.166 175.491 175.328 -0.006 0.000 1.062 142 H CA 0.975 57.024 56.048 0.002 0.000 1.350 142 H CB 0.423 30.197 29.762 0.020 0.000 1.403 142 H HN 0.081 nan 8.280 nan 0.000 0.533 143 A N -0.713 122.159 122.820 0.087 0.000 2.608 143 A HA 0.312 4.610 4.320 -0.038 0.000 0.292 143 A C -2.027 175.523 177.584 -0.057 0.000 1.066 143 A CA -1.067 50.986 52.037 0.026 0.000 0.676 143 A CB 0.625 19.661 19.000 0.060 0.000 1.277 143 A HN -0.071 nan 8.150 nan 0.000 0.413 144 P HA -0.017 nan 4.420 nan 0.000 0.222 144 P C -0.174 176.799 177.300 -0.544 0.000 1.147 144 P CA 1.501 64.374 63.100 -0.379 0.000 0.790 144 P CB -0.065 31.301 31.700 -0.557 0.000 0.780 145 Y N -2.621 117.705 120.300 0.044 0.000 2.602 145 Y HA 0.242 4.769 4.550 -0.039 0.000 0.342 145 Y C 1.526 177.337 175.900 -0.149 0.000 1.029 145 Y CA -1.373 56.742 58.100 0.024 0.000 1.080 145 Y CB 0.382 38.856 38.460 0.024 0.000 1.284 145 Y HN -0.408 nan 8.280 nan 0.000 0.485 146 L N 0.873 122.018 121.223 -0.130 0.000 2.079 146 L HA -0.147 4.170 4.340 -0.038 0.000 0.210 146 L C 1.326 177.954 176.870 -0.404 0.000 1.081 146 L CA 1.946 56.465 54.840 -0.535 0.000 0.752 146 L CB -0.768 40.795 42.059 -0.827 0.000 0.896 146 L HN 0.667 nan 8.230 nan 0.000 0.433 147 L N -2.317 118.784 121.223 -0.203 0.000 2.728 147 L HA 0.396 4.713 4.340 -0.038 0.000 0.238 147 L C 1.009 177.883 176.870 0.007 0.000 1.143 147 L CA 0.295 55.055 54.840 -0.132 0.000 0.937 147 L CB -0.027 41.954 42.059 -0.129 0.000 1.225 147 L HN 0.401 nan 8.230 nan 0.000 0.507 148 G N 0.114 108.945 108.800 0.052 0.000 2.204 148 G HA2 -0.191 3.746 3.960 -0.038 0.000 0.153 148 G HA3 -0.191 3.746 3.960 -0.038 0.000 0.153 148 G C -0.577 174.427 174.900 0.172 0.000 1.295 148 G CA -0.072 45.086 45.100 0.097 0.000 1.257 148 G HN 0.018 nan 8.290 nan 0.000 0.495 149 D N 0.852 121.347 120.400 0.159 0.000 2.354 149 D HA 0.203 4.820 4.640 -0.038 0.000 0.209 149 D C 1.073 177.519 176.300 0.245 0.000 1.015 149 D CA 0.932 55.061 54.000 0.216 0.000 0.867 149 D CB 0.737 41.607 40.800 0.118 0.000 0.933 149 D HN 0.439 nan 8.370 nan 0.000 0.520 150 Q N 1.077 120.926 119.800 0.081 0.000 2.293 150 Q HA 0.354 4.671 4.340 -0.038 0.000 0.261 150 Q C -0.898 174.849 176.000 -0.421 0.000 0.960 150 Q CA -0.779 54.938 55.803 -0.143 0.000 0.882 150 Q CB 1.643 30.325 28.738 -0.093 0.000 1.275 150 Q HN 0.015 nan 8.270 nan 0.000 0.445 151 L N 3.527 124.246 121.223 -0.841 0.000 2.499 151 L HA 0.329 4.646 4.340 -0.038 0.000 0.273 151 L C -0.527 176.131 176.870 -0.354 0.000 1.195 151 L CA 0.698 55.028 54.840 -0.851 0.000 0.882 151 L CB 0.420 42.004 42.059 -0.791 0.000 1.133 151 L HN 0.905 nan 8.230 nan 0.000 0.483 152 S N 2.818 118.389 115.700 -0.216 0.000 2.715 152 S HA 0.413 4.861 4.470 -0.038 0.000 0.307 152 S C 0.994 175.560 174.600 -0.057 0.000 1.119 152 S CA -0.296 57.836 58.200 -0.114 0.000 0.937 152 S CB 1.333 64.486 63.200 -0.078 0.000 1.150 152 S HN 0.777 nan 8.310 nan 0.000 0.521 153 V N -1.360 118.537 119.914 -0.028 0.000 2.867 153 V HA 0.058 4.155 4.120 -0.038 0.000 0.260 153 V C 2.326 178.473 176.094 0.088 0.000 1.099 153 V CA 1.756 64.065 62.300 0.014 0.000 1.122 153 V CB -1.993 29.834 31.823 0.006 0.000 0.708 153 V HN 0.981 nan 8.190 nan 0.000 0.490 154 A N 0.644 123.515 122.820 0.086 0.000 1.929 154 A HA -0.135 4.162 4.320 -0.038 0.000 0.216 154 A C 2.009 179.673 177.584 0.134 0.000 1.176 154 A CA 1.577 53.698 52.037 0.140 0.000 0.628 154 A CB -0.588 18.471 19.000 0.098 0.000 0.816 154 A HN 0.582 nan 8.150 nan 0.000 0.444 155 D N 0.222 120.698 120.400 0.127 0.000 2.117 155 D HA -0.121 4.496 4.640 -0.038 0.000 0.197 155 D C 1.909 178.417 176.300 0.347 0.000 0.987 155 D CA 1.270 55.465 54.000 0.325 0.000 0.829 155 D CB -0.271 40.747 40.800 0.362 0.000 0.961 155 D HN 0.514 nan 8.370 nan 0.000 0.460 156 I N 0.569 121.243 120.570 0.175 0.000 2.127 156 I HA -0.317 3.831 4.170 -0.038 0.000 0.241 156 I C 2.523 178.794 176.117 0.257 0.000 1.075 156 I CA 1.016 62.407 61.300 0.151 0.000 1.334 156 I CB -0.341 37.688 38.000 0.047 0.000 1.040 156 I HN -0.013 nan 8.210 nan 0.000 0.405 157 Y N 1.437 121.779 120.300 0.070 0.000 2.128 157 Y HA -0.279 4.248 4.550 -0.039 0.000 0.284 157 Y C 2.345 178.233 175.900 -0.019 0.000 1.154 157 Y CA 1.490 59.602 58.100 0.020 0.000 1.149 157 Y CB -0.740 37.745 38.460 0.042 0.000 0.976 157 Y HN 0.099 nan 8.280 nan 0.000 0.505 158 L N -0.266 121.011 121.223 0.089 0.000 2.042 158 L HA -0.205 4.112 4.340 -0.038 0.000 0.210 158 L C 2.335 179.257 176.870 0.086 0.000 1.076 158 L CA 1.936 56.754 54.840 -0.035 0.000 0.749 158 L CB -1.435 40.579 42.059 -0.075 0.000 0.893 158 L HN 0.232 nan 8.230 nan 0.000 0.432 159 F N -0.738 119.321 119.950 0.182 0.000 2.120 159 F HA -0.243 4.261 4.527 -0.039 0.000 0.300 159 F C 2.120 177.856 175.800 -0.107 0.000 1.095 159 F CA 2.096 60.153 58.000 0.095 0.000 1.249 159 F CB -0.512 38.483 39.000 -0.009 0.000 0.995 159 F HN -0.044 nan 8.300 nan 0.000 0.480 160 V N -0.417 119.396 119.914 -0.168 0.000 2.307 160 V HA -0.288 3.809 4.120 -0.038 0.000 0.245 160 V C 2.393 177.868 176.094 -1.031 0.000 1.045 160 V CA 1.698 63.725 62.300 -0.454 0.000 1.024 160 V CB -0.814 30.887 31.823 -0.204 0.000 0.651 160 V HN 0.273 nan 8.190 nan 0.000 0.449 161 V N -0.141 119.134 119.914 -1.066 0.000 2.343 161 V HA -0.255 3.842 4.120 -0.038 0.000 0.247 161 V C 2.317 177.770 176.094 -1.069 0.000 1.051 161 V CA 1.897 63.291 62.300 -1.509 0.000 1.036 161 V CB -0.599 30.621 31.823 -1.004 0.000 0.654 161 V HN 0.444 nan 8.190 nan 0.000 0.451 162 L N 0.529 121.412 121.223 -0.567 0.000 2.191 162 L HA -0.076 4.241 4.340 -0.038 0.000 0.212 162 L C 2.515 179.258 176.870 -0.212 0.000 1.103 162 L CA 1.497 56.184 54.840 -0.255 0.000 0.769 162 L CB -0.997 41.012 42.059 -0.084 0.000 0.908 162 L HN 0.501 nan 8.230 nan 0.000 0.438 163 G N -1.238 107.316 108.800 -0.411 0.000 2.559 163 G HA2 -0.212 3.725 3.960 -0.038 0.000 0.216 163 G HA3 -0.212 3.725 3.960 -0.038 0.000 0.216 163 G C 0.995 175.999 174.900 0.173 0.000 1.126 163 G CA -0.144 44.813 45.100 -0.239 0.000 0.778 163 G HN 0.336 nan 8.290 nan 0.000 0.543 164 W N 1.145 122.449 121.300 0.006 0.000 2.905 164 W HA 0.202 4.842 4.660 -0.034 0.000 0.251 164 W C 2.247 179.040 176.519 0.458 0.000 1.305 164 W CA -0.028 57.478 57.345 0.268 0.000 1.465 164 W CB -0.873 28.633 29.460 0.076 0.000 1.122 164 W HN 0.143 nan 8.180 nan 0.000 0.659 165 S N 1.017 117.043 115.700 0.544 0.000 2.383 165 S HA -0.180 4.267 4.470 -0.038 0.000 0.229 165 S C 2.129 176.896 174.600 0.279 0.000 1.030 165 S CA 1.690 60.169 58.200 0.465 0.000 1.002 165 S CB -0.537 62.861 63.200 0.329 0.000 0.829 165 S HN 0.235 nan 8.310 nan 0.000 0.467 166 A N 0.157 123.095 122.820 0.198 0.000 2.019 166 A HA -0.090 4.207 4.320 -0.038 0.000 0.219 166 A C 1.641 179.155 177.584 -0.116 0.000 1.164 166 A CA 1.272 53.288 52.037 -0.036 0.000 0.644 166 A CB -0.675 18.192 19.000 -0.221 0.000 0.805 166 A HN 0.630 nan 8.150 nan 0.000 0.449 167 Y N -1.063 119.353 120.300 0.195 0.000 2.500 167 Y HA 0.160 4.689 4.550 -0.034 0.000 0.270 167 Y C 1.686 177.641 175.900 0.091 0.000 1.134 167 Y CA 0.746 58.961 58.100 0.192 0.000 1.293 167 Y CB 0.399 39.069 38.460 0.350 0.000 1.063 167 Y HN 0.210 nan 8.280 nan 0.000 0.534 168 V N -3.637 116.367 119.914 0.149 0.000 3.276 168 V HA 0.280 4.377 4.120 -0.038 0.000 0.319 168 V C 0.627 176.703 176.094 -0.030 0.000 1.427 168 V CA -0.229 62.041 62.300 -0.048 0.000 1.102 168 V CB -0.251 31.409 31.823 -0.272 0.000 1.020 168 V HN 0.532 nan 8.190 nan 0.000 0.456 169 N N 1.023 119.735 118.700 0.020 0.000 2.780 169 N HA -0.161 4.556 4.740 -0.038 0.000 0.248 169 N C -0.342 175.179 175.510 0.019 0.000 1.102 169 N CA 0.712 53.767 53.050 0.009 0.000 0.697 169 N CB -0.690 37.791 38.487 -0.010 0.000 1.028 169 N HN 0.693 nan 8.380 nan 0.000 0.554 170 I N 1.151 121.755 120.570 0.056 0.000 2.304 170 I HA 0.113 4.260 4.170 -0.038 0.000 0.291 170 I C 0.318 176.512 176.117 0.128 0.000 1.018 170 I CA -0.603 60.753 61.300 0.094 0.000 1.260 170 I CB 1.123 39.192 38.000 0.115 0.000 1.390 170 I HN 0.028 nan 8.210 nan 0.000 0.475 171 D N 6.135 126.600 120.400 0.108 0.000 2.277 171 D HA 0.175 4.792 4.640 -0.038 0.000 0.249 171 D C 0.388 176.797 176.300 0.181 0.000 1.134 171 D CA -0.246 53.812 54.000 0.097 0.000 0.863 171 D CB 1.368 42.184 40.800 0.028 0.000 1.143 171 D HN 0.241 nan 8.370 nan 0.000 0.458 172 L N 3.058 124.411 121.223 0.217 0.000 2.591 172 L HA 0.117 4.434 4.340 -0.038 0.000 0.228 172 L C 2.159 179.176 176.870 0.244 0.000 1.133 172 L CA 0.583 55.643 54.840 0.366 0.000 0.880 172 L CB -0.934 41.305 42.059 0.301 0.000 1.033 172 L HN 0.413 nan 8.230 nan 0.000 0.450 173 S N 0.881 116.622 115.700 0.069 0.000 2.387 173 S HA -0.123 4.324 4.470 -0.038 0.000 0.230 173 S C -0.371 174.151 174.600 -0.131 0.000 1.035 173 S CA 1.486 59.677 58.200 -0.014 0.000 1.014 173 S CB -0.663 62.513 63.200 -0.041 0.000 0.836 173 S HN 0.352 nan 8.310 nan 0.000 0.466 174 P HA -0.048 nan 4.420 nan 0.000 0.228 174 P C -0.328 176.544 177.300 -0.713 0.000 1.151 174 P CA 0.769 63.457 63.100 -0.687 0.000 0.770 174 P CB 0.089 31.052 31.700 -1.228 0.000 0.786 175 W N -1.136 120.180 121.300 0.027 0.000 2.483 175 W HA 0.282 4.919 4.660 -0.038 0.000 0.291 175 W C -2.230 174.305 176.519 0.028 0.000 0.997 175 W CA -2.031 55.330 57.345 0.027 0.000 1.591 175 W CB 0.966 30.445 29.460 0.032 0.000 1.434 175 W HN 0.060 nan 8.180 nan 0.000 0.420 176 P HA -0.269 nan 4.420 nan 0.000 0.217 176 P C 1.947 179.321 177.300 0.123 0.000 1.151 176 P CA 2.684 65.849 63.100 0.109 0.000 0.849 176 P CB 0.136 31.872 31.700 0.061 0.000 0.787 177 S N -1.267 114.513 115.700 0.134 0.000 2.423 177 S HA -0.074 4.373 4.470 -0.038 0.000 0.231 177 S C 1.899 176.574 174.600 0.125 0.000 1.014 177 S CA 0.889 59.149 58.200 0.100 0.000 0.965 177 S CB -1.486 61.752 63.200 0.063 0.000 0.785 177 S HN 0.095 nan 8.310 nan 0.000 0.495 178 L N 0.729 122.049 121.223 0.162 0.000 2.156 178 L HA -0.029 4.288 4.340 -0.038 0.000 0.208 178 L C 3.028 180.040 176.870 0.236 0.000 1.095 178 L CA 1.100 56.043 54.840 0.172 0.000 0.770 178 L CB -0.594 41.549 42.059 0.140 0.000 0.914 178 L HN 0.406 nan 8.230 nan 0.000 0.439 179 Q N -0.054 119.866 119.800 0.199 0.000 2.083 179 Q HA -0.111 4.206 4.340 -0.038 0.000 0.198 179 Q C 2.486 178.565 176.000 0.132 0.000 0.969 179 Q CA 1.357 57.255 55.803 0.158 0.000 0.838 179 Q CB -0.138 28.673 28.738 0.122 0.000 0.900 179 Q HN 0.521 nan 8.270 nan 0.000 0.436 180 A N 0.849 123.740 122.820 0.118 0.000 1.902 180 A HA -0.209 4.089 4.320 -0.038 0.000 0.217 180 A C 1.866 179.499 177.584 0.081 0.000 1.181 180 A CA 1.211 53.293 52.037 0.075 0.000 0.623 180 A CB -0.788 18.243 19.000 0.051 0.000 0.818 180 A HN 0.432 nan 8.150 nan 0.000 0.443 181 F N 0.466 120.407 119.950 -0.015 0.000 2.075 181 F HA -0.224 4.280 4.527 -0.039 0.000 0.297 181 F C 2.519 178.364 175.800 0.074 0.000 1.113 181 F CA 2.273 60.261 58.000 -0.020 0.000 1.218 181 F CB -0.337 38.649 39.000 -0.023 0.000 0.984 181 F HN 0.168 nan 8.300 nan 0.000 0.472 182 Q N 0.693 120.595 119.800 0.170 0.000 2.062 182 Q HA -0.196 4.121 4.340 -0.038 0.000 0.209 182 Q C 2.542 178.606 176.000 0.107 0.000 0.996 182 Q CA 1.846 57.765 55.803 0.193 0.000 0.859 182 Q CB -1.609 27.253 28.738 0.205 0.000 0.920 182 Q HN 0.601 nan 8.270 nan 0.000 0.415 183 G N 0.323 109.153 108.800 0.049 0.000 2.446 183 G HA2 -0.313 3.625 3.960 -0.038 0.000 0.217 183 G HA3 -0.313 3.625 3.960 -0.038 0.000 0.217 183 G C 1.603 176.463 174.900 -0.067 0.000 1.168 183 G CA 0.945 46.051 45.100 0.011 0.000 0.771 183 G HN 0.330 nan 8.290 nan 0.000 0.551 184 R N -0.388 120.038 120.500 -0.123 0.000 2.096 184 R HA -0.025 4.292 4.340 -0.038 0.000 0.235 184 R C 2.512 178.678 176.300 -0.223 0.000 1.127 184 R CA 1.459 57.463 56.100 -0.160 0.000 0.968 184 R CB -0.195 29.985 30.300 -0.200 0.000 0.861 184 R HN 0.300 nan 8.270 nan 0.000 0.440 185 V N -0.657 119.014 119.914 -0.405 0.000 2.725 185 V HA 0.038 4.135 4.120 -0.038 0.000 0.247 185 V C 2.223 177.873 176.094 -0.739 0.000 1.058 185 V CA 1.493 63.430 62.300 -0.606 0.000 1.080 185 V CB -0.069 31.206 31.823 -0.913 0.000 0.713 185 V HN 0.585 nan 8.190 nan 0.000 0.465 186 G N 0.597 109.097 108.800 -0.500 0.000 2.432 186 G HA2 -0.132 3.805 3.960 -0.038 0.000 0.219 186 G HA3 -0.132 3.805 3.960 -0.038 0.000 0.219 186 G C 1.400 176.205 174.900 -0.159 0.000 1.135 186 G CA 0.937 45.896 45.100 -0.234 0.000 0.767 186 G HN 0.606 nan 8.290 nan 0.000 0.550 187 G N -0.282 108.429 108.800 -0.148 0.000 3.189 187 G HA2 0.230 4.167 3.960 -0.038 0.000 0.225 187 G HA3 0.230 4.167 3.960 -0.038 0.000 0.225 187 G C 0.762 175.597 174.900 -0.108 0.000 1.159 187 G CA -0.659 44.385 45.100 -0.094 0.000 0.763 187 G HN 0.325 nan 8.290 nan 0.000 0.549 188 R N 0.605 121.008 120.500 -0.163 0.000 2.594 188 R HA 0.216 4.533 4.340 -0.038 0.000 0.272 188 R C 1.543 177.772 176.300 -0.118 0.000 1.074 188 R CA 0.346 56.360 56.100 -0.144 0.000 1.105 188 R CB 0.802 30.988 30.300 -0.189 0.000 1.008 188 R HN 0.522 nan 8.270 nan 0.000 0.472 189 E N 2.586 122.733 120.200 -0.088 0.000 2.051 189 E HA -0.237 4.091 4.350 -0.038 0.000 0.192 189 E C 1.704 178.260 176.600 -0.074 0.000 0.991 189 E CA 1.365 57.724 56.400 -0.067 0.000 0.799 189 E CB -0.252 29.419 29.700 -0.049 0.000 0.748 189 E HN 0.645 nan 8.360 nan 0.000 0.449 190 A N 1.377 124.147 122.820 -0.083 0.000 1.948 190 A HA -0.182 4.116 4.320 -0.038 0.000 0.220 190 A C 2.552 180.065 177.584 -0.117 0.000 1.177 190 A CA 1.912 53.899 52.037 -0.084 0.000 0.636 190 A CB -0.967 17.982 19.000 -0.085 0.000 0.815 190 A HN 0.222 nan 8.150 nan 0.000 0.449 191 V N -0.264 119.560 119.914 -0.150 0.000 2.307 191 V HA -0.247 3.850 4.120 -0.038 0.000 0.245 191 V C 2.730 178.763 176.094 -0.103 0.000 1.045 191 V CA 1.946 64.142 62.300 -0.172 0.000 1.024 191 V CB -0.805 30.833 31.823 -0.309 0.000 0.651 191 V HN 0.536 nan 8.190 nan 0.000 0.449 192 Q N 0.245 119.996 119.800 -0.082 0.000 2.061 192 Q HA -0.181 4.136 4.340 -0.038 0.000 0.204 192 Q C 2.540 178.518 176.000 -0.035 0.000 0.984 192 Q CA 2.136 57.917 55.803 -0.037 0.000 0.846 192 Q CB -0.796 27.922 28.738 -0.033 0.000 0.902 192 Q HN 0.627 nan 8.270 nan 0.000 0.421 193 S N 0.971 116.642 115.700 -0.049 0.000 2.400 193 S HA -0.160 4.287 4.470 -0.038 0.000 0.232 193 S C 1.939 176.503 174.600 -0.060 0.000 1.025 193 S CA 1.135 59.313 58.200 -0.037 0.000 0.993 193 S CB -0.205 62.978 63.200 -0.028 0.000 0.808 193 S HN 0.521 nan 8.310 nan 0.000 0.478 194 A N 1.312 124.038 122.820 -0.156 0.000 1.897 194 A HA 0.063 4.360 4.320 -0.038 0.000 0.215 194 A C 1.949 179.436 177.584 -0.162 0.000 1.181 194 A CA 0.894 52.698 52.037 -0.387 0.000 0.620 194 A CB -0.488 18.163 19.000 -0.582 0.000 0.821 194 A HN 0.353 nan 8.150 nan 0.000 0.443 195 L N 0.030 121.223 121.223 -0.050 0.000 2.017 195 L HA -0.107 4.210 4.340 -0.038 0.000 0.208 195 L C 2.561 179.464 176.870 0.055 0.000 1.073 195 L CA 1.701 56.565 54.840 0.040 0.000 0.745 195 L CB -1.494 40.608 42.059 0.071 0.000 0.894 195 L HN 0.391 nan 8.230 nan 0.000 0.432 196 R N -0.446 120.075 120.500 0.034 0.000 2.080 196 R HA -0.160 4.157 4.340 -0.038 0.000 0.236 196 R C 2.149 178.484 176.300 0.058 0.000 1.137 196 R CA 1.569 57.694 56.100 0.041 0.000 0.943 196 R CB -0.575 29.738 30.300 0.022 0.000 0.846 196 R HN 0.364 nan 8.270 nan 0.000 0.431 197 A N 1.039 123.899 122.820 0.068 0.000 2.125 197 A HA -0.160 4.138 4.320 -0.038 0.000 0.219 197 A C 1.457 179.122 177.584 0.136 0.000 1.156 197 A CA 1.313 53.409 52.037 0.098 0.000 0.671 197 A CB -0.179 18.910 19.000 0.148 0.000 0.794 197 A HN 0.363 nan 8.150 nan 0.000 0.459 198 E N -1.525 118.771 120.200 0.160 0.000 2.481 198 E HA 0.272 4.599 4.350 -0.038 0.000 0.198 198 E C 0.754 177.446 176.600 0.152 0.000 1.027 198 E CA 0.200 56.722 56.400 0.204 0.000 0.900 198 E CB 0.118 29.964 29.700 0.243 0.000 0.993 198 E HN 0.680 nan 8.360 nan 0.000 0.482 199 G N 2.062 110.928 108.800 0.111 0.000 2.289 199 G HA2 -0.259 3.678 3.960 -0.038 0.000 0.280 199 G HA3 -0.259 3.678 3.960 -0.038 0.000 0.280 199 G C -0.104 174.851 174.900 0.091 0.000 1.089 199 G CA 0.395 45.548 45.100 0.088 0.000 0.939 199 G HN 0.127 nan 8.290 nan 0.000 0.499 200 L N 0.000 121.280 121.223 0.095 0.000 2.949 200 L HA 0.000 4.317 4.340 -0.038 0.000 0.249 200 L CA 0.000 54.905 54.840 0.108 0.000 0.813 200 L CB 0.000 42.137 42.059 0.130 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502