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 2feo_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QEKGFSVNFE RLLAEIKERD DRDRNMAVAP LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.560 177.584 -0.040 0.000 1.274 3 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 3 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 4 I N 0.271 120.809 120.570 -0.053 0.000 3.021 4 I HA 0.669 4.839 4.170 0.000 0.000 0.305 4 I C -0.016 176.042 176.117 -0.098 0.000 1.434 4 I CA -0.702 60.553 61.300 -0.075 0.000 0.969 4 I CB 2.280 40.233 38.000 -0.079 0.000 1.328 4 I HN 0.858 nan 8.210 nan 0.000 0.486 5 A N 4.108 126.844 122.820 -0.140 0.000 2.313 5 A HA 0.929 5.249 4.320 0.000 0.000 0.323 5 A C -2.600 174.849 177.584 -0.225 0.000 1.133 5 A CA -1.520 50.407 52.037 -0.184 0.000 0.847 5 A CB 0.892 19.752 19.000 -0.233 0.000 1.308 5 A HN 0.387 nan 8.150 nan 0.000 0.475 6 P HA 0.306 nan 4.420 nan 0.000 0.281 6 P C -0.116 177.069 177.300 -0.192 0.000 1.274 6 P CA 0.674 63.699 63.100 -0.125 0.000 0.794 6 P CB 0.201 31.937 31.700 0.059 0.000 1.201 7 V N -4.644 115.362 119.914 0.153 0.000 3.195 7 V HA 0.641 4.761 4.120 0.000 0.000 0.311 7 V C -0.531 175.857 176.094 0.489 0.000 1.669 7 V CA -0.847 61.621 62.300 0.281 0.000 0.971 7 V CB 0.802 32.542 31.823 -0.139 0.000 1.007 7 V HN 0.487 nan 8.190 nan 0.000 0.485 8 I N -0.626 120.154 120.570 0.350 0.000 2.809 8 I HA 0.529 4.699 4.170 0.000 0.000 0.301 8 I C -0.826 175.464 176.117 0.288 0.000 1.660 8 I CA 0.262 61.699 61.300 0.228 0.000 0.950 8 I CB 2.599 40.671 38.000 0.119 0.000 1.388 8 I HN 1.034 nan 8.210 nan 0.000 0.569 9 T N -0.174 114.510 114.554 0.216 0.000 3.748 9 T HA 0.454 4.804 4.350 0.000 0.000 0.281 9 T C -0.012 174.775 174.700 0.146 0.000 0.977 9 T CA -0.237 61.983 62.100 0.199 0.000 1.056 9 T CB -0.563 68.431 68.868 0.210 0.000 1.138 9 T HN 0.344 nan 8.240 nan 0.000 0.498 10 I N 3.224 123.860 120.570 0.109 0.000 3.115 10 I HA 0.029 4.199 4.170 0.000 0.000 0.298 10 I C 0.000 176.136 176.117 0.032 0.000 1.162 10 I CA 0.593 61.930 61.300 0.062 0.000 1.648 10 I CB -0.333 37.680 38.000 0.020 0.000 1.551 10 I HN 0.414 nan 8.210 nan 0.000 0.764 11 D N 4.031 124.476 120.400 0.076 0.000 2.588 11 D HA 0.842 5.482 4.640 0.000 0.000 0.268 11 D C 0.368 176.535 176.300 -0.221 0.000 1.176 11 D CA -0.188 53.846 54.000 0.057 0.000 1.080 11 D CB 1.929 42.897 40.800 0.280 0.000 1.186 11 D HN 0.542 nan 8.370 nan 0.000 0.619 12 G N -0.392 108.237 108.800 -0.285 0.000 2.369 12 G HA2 0.166 4.126 3.960 0.000 0.000 0.307 12 G HA3 0.166 4.126 3.960 0.000 0.000 0.307 12 G C -3.122 171.614 174.900 -0.273 0.000 1.327 12 G CA -0.909 43.742 45.100 -0.749 0.000 0.963 12 G HN 0.324 nan 8.290 nan 0.000 0.590 13 P HA 0.453 nan 4.420 nan 0.000 0.276 13 P C 0.492 177.725 177.300 -0.112 0.000 1.252 13 P CA -0.032 63.001 63.100 -0.111 0.000 0.802 13 P CB 1.574 33.229 31.700 -0.075 0.000 1.035 14 S N -0.000 115.651 115.700 -0.082 0.000 2.572 14 S HA 0.297 4.767 4.470 0.000 0.000 0.267 14 S C 1.597 176.158 174.600 -0.066 0.000 1.361 14 S CA 1.204 59.360 58.200 -0.073 0.000 1.009 14 S CB -1.303 61.859 63.200 -0.063 0.000 0.888 14 S HN 0.919 nan 8.310 nan 0.000 0.553 15 G N 2.045 110.810 108.800 -0.058 0.000 2.302 15 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 15 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 15 G C 1.106 175.973 174.900 -0.055 0.000 0.995 15 G CA 0.735 45.807 45.100 -0.047 0.000 0.622 15 G HN 1.569 nan 8.290 nan 0.000 0.538 16 A N 0.254 123.026 122.820 -0.080 0.000 2.178 16 A HA 0.433 4.754 4.320 0.000 0.000 0.218 16 A C 2.792 180.325 177.584 -0.084 0.000 1.157 16 A CA 2.056 54.034 52.037 -0.098 0.000 0.689 16 A CB -0.767 18.138 19.000 -0.158 0.000 0.787 16 A HN 2.585 nan 8.150 nan 0.000 0.465 17 G N -0.203 108.556 108.800 -0.069 0.000 2.147 17 G HA2 -0.340 3.621 3.960 0.000 0.000 0.244 17 G HA3 -0.340 3.621 3.960 0.000 0.000 0.244 17 G C 0.726 175.590 174.900 -0.060 0.000 1.005 17 G CA 0.747 45.814 45.100 -0.056 0.000 0.713 17 G HN 0.884 nan 8.290 nan 0.000 0.515 18 K N -0.301 120.055 120.400 -0.075 0.000 2.439 18 K HA 0.220 4.541 4.320 0.000 0.000 0.197 18 K C 2.274 178.845 176.600 -0.049 0.000 1.041 18 K CA 0.984 57.227 56.287 -0.072 0.000 0.970 18 K CB -0.097 32.345 32.500 -0.097 0.000 0.773 18 K HN 0.437 nan 8.250 nan 0.000 0.479 19 G N 2.500 111.274 108.800 -0.043 0.000 2.556 19 G HA2 -0.291 3.670 3.960 0.000 0.000 0.215 19 G HA3 -0.291 3.670 3.960 0.000 0.000 0.215 19 G C 1.693 176.582 174.900 -0.019 0.000 1.258 19 G CA 1.613 46.696 45.100 -0.028 0.000 0.811 19 G HN 0.435 nan 8.290 nan 0.000 0.557 20 T N -0.078 114.465 114.554 -0.018 0.000 2.822 20 T HA -0.105 4.245 4.350 0.000 0.000 0.270 20 T C 2.327 177.018 174.700 -0.016 0.000 1.064 20 T CA 1.312 63.404 62.100 -0.012 0.000 1.131 20 T CB -0.275 68.585 68.868 -0.014 0.000 0.858 20 T HN 0.154 nan 8.240 nan 0.000 0.483 21 L N 0.159 121.367 121.223 -0.024 0.000 2.046 21 L HA -0.087 4.253 4.340 0.000 0.000 0.208 21 L C 2.626 179.483 176.870 -0.023 0.000 1.077 21 L CA 1.666 56.490 54.840 -0.027 0.000 0.747 21 L CB -0.751 41.288 42.059 -0.034 0.000 0.896 21 L HN 0.423 nan 8.230 nan 0.000 0.432 22 C N -0.097 119.193 119.300 -0.017 0.000 2.425 22 C HA -0.163 4.297 4.460 0.000 0.000 0.277 22 C C 2.516 177.508 174.990 0.002 0.000 1.280 22 C CA 0.527 59.541 59.018 -0.007 0.000 1.744 22 C CB -0.895 26.843 27.740 -0.004 0.000 1.989 22 C HN 0.390 nan 8.230 nan 0.000 0.491 23 K N 0.422 120.824 120.400 0.004 0.000 2.574 23 K HA 0.012 4.333 4.320 0.000 0.000 0.193 23 K C 1.589 178.194 176.600 0.007 0.000 1.035 23 K CA 0.770 57.066 56.287 0.014 0.000 0.982 23 K CB -0.010 32.500 32.500 0.016 0.000 0.795 23 K HN 0.582 nan 8.250 nan 0.000 0.491 24 A N 0.231 123.045 122.820 -0.009 0.000 2.011 24 A HA 0.040 4.361 4.320 0.000 0.000 0.204 24 A C 1.878 179.433 177.584 -0.047 0.000 1.520 24 A CA -0.139 51.884 52.037 -0.023 0.000 0.819 24 A CB -0.136 18.846 19.000 -0.029 0.000 1.087 24 A HN 0.027 nan 8.150 nan 0.000 0.526 25 M N 0.625 120.186 119.600 -0.065 0.000 2.204 25 M HA -0.286 4.194 4.480 0.000 0.000 0.255 25 M C 2.379 178.606 176.300 -0.122 0.000 1.073 25 M CA 2.289 57.512 55.300 -0.128 0.000 1.084 25 M CB -1.463 31.073 32.600 -0.106 0.000 1.289 25 M HN 0.503 nan 8.290 nan 0.000 0.419 26 A N -1.130 121.681 122.820 -0.016 0.000 2.014 26 A HA -0.133 4.187 4.320 0.000 0.000 0.218 26 A C 2.116 179.740 177.584 0.066 0.000 1.163 26 A CA 1.608 53.690 52.037 0.074 0.000 0.652 26 A CB -0.560 18.509 19.000 0.116 0.000 0.808 26 A HN 0.621 nan 8.150 nan 0.000 0.449 27 E N -0.331 119.886 120.200 0.028 0.000 2.030 27 E HA 0.037 4.387 4.350 0.000 0.000 0.189 27 E C 2.229 178.838 176.600 0.014 0.000 0.974 27 E CA 0.661 57.079 56.400 0.031 0.000 0.807 27 E CB -0.166 29.546 29.700 0.021 0.000 0.771 27 E HN 0.489 nan 8.360 nan 0.000 0.451 28 A N 0.531 123.340 122.820 -0.018 0.000 2.024 28 A HA -0.154 4.166 4.320 0.000 0.000 0.220 28 A C 1.834 179.396 177.584 -0.037 0.000 1.164 28 A CA 1.153 53.171 52.037 -0.032 0.000 0.643 28 A CB -0.178 18.788 19.000 -0.056 0.000 0.806 28 A HN 0.228 nan 8.150 nan 0.000 0.451 29 L N -1.613 119.574 121.223 -0.061 0.000 2.556 29 L HA 0.140 4.480 4.340 0.000 0.000 0.226 29 L C 0.819 177.783 176.870 0.158 0.000 1.089 29 L CA 1.069 55.877 54.840 -0.053 0.000 0.864 29 L CB -0.552 41.254 42.059 -0.421 0.000 1.067 29 L HN 0.580 nan 8.230 nan 0.000 0.477 30 Q N -2.796 117.089 119.800 0.141 0.000 2.503 30 Q HA -0.251 4.089 4.340 0.000 0.000 0.267 30 Q C -0.829 175.317 176.000 0.243 0.000 1.030 30 Q CA 0.467 56.371 55.803 0.169 0.000 1.041 30 Q CB -2.099 26.718 28.738 0.131 0.000 1.406 30 Q HN 0.290 nan 8.270 nan 0.000 0.524 31 W N 1.829 123.096 121.300 -0.056 0.000 2.316 31 W HA 0.280 4.940 4.660 0.000 0.000 0.311 31 W C 0.776 177.265 176.519 -0.051 0.000 1.217 31 W CA -0.353 56.905 57.345 -0.145 0.000 1.199 31 W CB 0.274 29.666 29.460 -0.113 0.000 1.202 31 W HN 0.127 nan 8.180 nan 0.000 0.528 32 H N 3.190 122.353 119.070 0.155 0.000 3.214 32 H HA -0.053 4.503 4.556 0.000 0.000 0.291 32 H C 0.248 175.680 175.328 0.173 0.000 0.926 32 H CA -0.138 55.988 56.048 0.130 0.000 1.409 32 H CB 0.443 30.256 29.762 0.086 0.000 1.406 32 H HN 0.256 nan 8.280 nan 0.000 0.561 33 L N 6.089 127.452 121.223 0.233 0.000 2.255 33 L HA 0.265 4.605 4.340 0.000 0.000 0.289 33 L C -0.654 176.227 176.870 0.019 0.000 1.046 33 L CA -0.798 54.120 54.840 0.129 0.000 0.816 33 L CB 0.399 42.506 42.059 0.080 0.000 1.197 33 L HN 0.586 nan 8.230 nan 0.000 0.427 34 L N 5.430 126.639 121.223 -0.023 0.000 2.260 34 L HA 0.362 4.703 4.340 0.000 0.000 0.289 34 L C -0.740 175.914 176.870 -0.360 0.000 1.057 34 L CA -0.324 54.344 54.840 -0.286 0.000 0.811 34 L CB 1.005 42.882 42.059 -0.303 0.000 1.184 34 L HN 0.575 nan 8.230 nan 0.000 0.429 35 D N 3.402 123.460 120.400 -0.571 0.000 2.427 35 D HA 0.267 4.907 4.640 0.000 0.000 0.226 35 D C 0.293 176.406 176.300 -0.311 0.000 1.076 35 D CA -0.242 53.538 54.000 -0.367 0.000 0.849 35 D CB 1.822 42.452 40.800 -0.283 0.000 1.052 35 D HN 0.582 nan 8.370 nan 0.000 0.515 36 S N 2.491 118.088 115.700 -0.172 0.000 2.412 36 S HA 0.080 4.550 4.470 0.000 0.000 0.199 36 S C 2.025 176.705 174.600 0.134 0.000 1.099 36 S CA 0.816 58.998 58.200 -0.030 0.000 1.243 36 S CB -0.831 62.372 63.200 0.005 0.000 0.996 36 S HN 0.756 nan 8.310 nan 0.000 0.402 37 G N 2.082 110.939 108.800 0.095 0.000 3.081 37 G HA2 -0.420 3.540 3.960 0.000 0.000 0.282 37 G HA3 -0.420 3.540 3.960 0.000 0.000 0.282 37 G C 1.474 176.484 174.900 0.184 0.000 1.102 37 G CA 2.228 47.376 45.100 0.081 0.000 0.851 37 G HN 0.751 nan 8.290 nan 0.000 0.691 38 A N 0.797 123.728 122.820 0.185 0.000 1.852 38 A HA -0.136 4.184 4.320 0.000 0.000 0.217 38 A C 2.417 180.147 177.584 0.243 0.000 1.215 38 A CA 2.131 54.311 52.037 0.239 0.000 0.641 38 A CB -0.717 18.547 19.000 0.439 0.000 0.838 38 A HN 0.594 nan 8.150 nan 0.000 0.450 39 I N -1.789 118.970 120.570 0.314 0.000 2.203 39 I HA -0.441 3.730 4.170 0.000 0.000 0.237 39 I C 2.531 178.696 176.117 0.080 0.000 0.993 39 I CA 2.610 64.015 61.300 0.175 0.000 1.277 39 I CB -0.734 37.315 38.000 0.082 0.000 0.984 39 I HN 0.534 nan 8.210 nan 0.000 0.402 40 Y N 0.373 120.693 120.300 0.034 0.000 2.128 40 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 40 Y C 2.721 178.623 175.900 0.003 0.000 1.154 40 Y CA 1.541 59.649 58.100 0.013 0.000 1.149 40 Y CB -0.616 37.843 38.460 -0.001 0.000 0.976 40 Y HN 0.081 nan 8.280 nan 0.000 0.505 41 R N -0.137 120.474 120.500 0.184 0.000 2.170 41 R HA -0.154 4.186 4.340 0.000 0.000 0.242 41 R C 2.151 178.470 176.300 0.030 0.000 1.145 41 R CA 1.687 57.838 56.100 0.084 0.000 0.984 41 R CB -0.683 29.659 30.300 0.070 0.000 0.869 41 R HN 0.470 nan 8.270 nan 0.000 0.455 42 V N -1.919 118.009 119.914 0.022 0.000 2.599 42 V HA -0.047 4.073 4.120 0.000 0.000 0.245 42 V C 1.996 178.058 176.094 -0.053 0.000 1.046 42 V CA 0.740 63.021 62.300 -0.031 0.000 1.065 42 V CB -0.512 31.280 31.823 -0.051 0.000 0.703 42 V HN 0.076 nan 8.190 nan 0.000 0.464 43 L N 2.023 123.226 121.223 -0.032 0.000 2.012 43 L HA -0.012 4.329 4.340 0.000 0.000 0.210 43 L C 2.679 179.522 176.870 -0.044 0.000 1.073 43 L CA 2.593 57.403 54.840 -0.050 0.000 0.748 43 L CB -1.364 40.663 42.059 -0.053 0.000 0.891 43 L HN 0.385 nan 8.230 nan 0.000 0.431 44 A N -0.985 121.831 122.820 -0.006 0.000 1.902 44 A HA -0.189 4.131 4.320 0.000 0.000 0.217 44 A C 2.233 179.771 177.584 -0.077 0.000 1.181 44 A CA 1.786 53.818 52.037 -0.008 0.000 0.623 44 A CB -0.985 18.028 19.000 0.022 0.000 0.818 44 A HN 0.468 nan 8.150 nan 0.000 0.443 45 L N 0.032 121.188 121.223 -0.112 0.000 1.970 45 L HA -0.124 4.216 4.340 0.000 0.000 0.212 45 L C 2.700 179.390 176.870 -0.300 0.000 1.071 45 L CA 2.476 57.176 54.840 -0.232 0.000 0.751 45 L CB -1.023 40.929 42.059 -0.178 0.000 0.889 45 L HN 0.352 nan 8.230 nan 0.000 0.432 46 A N -0.688 121.998 122.820 -0.224 0.000 1.978 46 A HA -0.155 4.165 4.320 0.000 0.000 0.220 46 A C 2.416 179.808 177.584 -0.321 0.000 1.170 46 A CA 2.010 53.846 52.037 -0.334 0.000 0.636 46 A CB -1.154 17.643 19.000 -0.339 0.000 0.810 46 A HN 0.639 nan 8.150 nan 0.000 0.448 47 A N -0.562 122.165 122.820 -0.156 0.000 1.898 47 A HA 0.030 4.350 4.320 0.000 0.000 0.216 47 A C 2.181 179.783 177.584 0.030 0.000 1.181 47 A CA 1.337 53.348 52.037 -0.044 0.000 0.620 47 A CB -0.523 18.474 19.000 -0.006 0.000 0.819 47 A HN 0.466 nan 8.150 nan 0.000 0.442 48 L N -1.266 119.941 121.223 -0.026 0.000 1.989 48 L HA -0.237 4.103 4.340 0.000 0.000 0.211 48 L C 2.532 179.533 176.870 0.218 0.000 1.071 48 L CA 1.907 56.764 54.840 0.027 0.000 0.749 48 L CB -0.524 41.468 42.059 -0.112 0.000 0.890 48 L HN 0.577 nan 8.230 nan 0.000 0.431 49 H N -2.695 116.484 119.070 0.182 0.000 2.524 49 H HA -0.085 4.471 4.556 0.000 0.000 0.282 49 H C 0.880 176.371 175.328 0.271 0.000 1.016 49 H CA 0.286 56.471 56.048 0.228 0.000 1.270 49 H CB 0.235 30.114 29.762 0.195 0.000 1.394 49 H HN 0.353 nan 8.280 nan 0.000 0.568 50 H N -0.016 119.144 119.070 0.150 0.000 2.568 50 H HA 0.047 4.603 4.556 0.000 0.000 0.302 50 H C 0.026 175.430 175.328 0.126 0.000 1.065 50 H CA -0.377 55.707 56.048 0.059 0.000 1.140 50 H CB -0.499 29.291 29.762 0.047 0.000 1.474 50 H HN 0.304 nan 8.280 nan 0.000 0.545 51 H N -1.566 117.601 119.070 0.163 0.000 2.635 51 H HA -0.157 4.399 4.556 0.000 0.000 0.314 51 H C -0.133 175.242 175.328 0.078 0.000 1.071 51 H CA 0.414 56.520 56.048 0.096 0.000 1.144 51 H CB -2.188 27.612 29.762 0.063 0.000 1.405 51 H HN 0.140 nan 8.280 nan 0.000 0.398 52 V N 1.046 121.082 119.914 0.203 0.000 2.530 52 V HA 0.012 4.132 4.120 0.000 0.000 0.282 52 V C 1.073 177.213 176.094 0.076 0.000 1.048 52 V CA -0.465 61.907 62.300 0.119 0.000 0.997 52 V CB 1.509 33.394 31.823 0.102 0.000 0.987 52 V HN 0.315 nan 8.190 nan 0.000 0.477 53 D N 4.343 124.770 120.400 0.045 0.000 2.398 53 D HA -0.021 4.620 4.640 0.000 0.000 0.250 53 D C 0.950 177.259 176.300 0.016 0.000 1.287 53 D CA 0.140 54.154 54.000 0.024 0.000 0.992 53 D CB 1.055 41.857 40.800 0.004 0.000 1.071 53 D HN 0.327 nan 8.370 nan 0.000 0.514 54 V N 3.919 123.862 119.914 0.048 0.000 3.140 54 V HA -0.203 3.918 4.120 0.000 0.000 0.269 54 V C 1.708 177.881 176.094 0.132 0.000 1.149 54 V CA 2.247 64.601 62.300 0.090 0.000 1.162 54 V CB -0.547 31.339 31.823 0.105 0.000 0.756 54 V HN 0.607 nan 8.190 nan 0.000 0.523 55 A N -0.413 122.447 122.820 0.066 0.000 1.935 55 A HA 0.079 4.399 4.320 0.000 0.000 0.214 55 A C 1.786 179.301 177.584 -0.115 0.000 1.178 55 A CA 1.042 53.127 52.037 0.079 0.000 0.640 55 A CB -0.381 18.651 19.000 0.055 0.000 0.825 55 A HN 0.673 nan 8.150 nan 0.000 0.447 56 S N 0.428 116.034 115.700 -0.157 0.000 2.423 56 S HA 0.115 4.585 4.470 0.000 0.000 0.302 56 S C 0.823 175.176 174.600 -0.413 0.000 1.143 56 S CA 0.076 58.130 58.200 -0.243 0.000 1.080 56 S CB 0.350 63.477 63.200 -0.121 0.000 1.081 56 S HN 0.528 nan 8.310 nan 0.000 0.522 57 E N 3.153 122.932 120.200 -0.702 0.000 2.333 57 E HA -0.177 4.173 4.350 0.000 0.000 0.198 57 E C 0.660 177.091 176.600 -0.283 0.000 1.007 57 E CA 0.841 56.814 56.400 -0.712 0.000 0.845 57 E CB 0.042 29.323 29.700 -0.697 0.000 0.766 57 E HN 0.735 nan 8.360 nan 0.000 0.507 58 D N -0.823 119.451 120.400 -0.210 0.000 2.400 58 D HA 0.087 4.728 4.640 0.000 0.000 0.243 58 D C -0.043 176.211 176.300 -0.078 0.000 1.184 58 D CA 0.447 54.382 54.000 -0.107 0.000 0.853 58 D CB 0.653 41.404 40.800 -0.082 0.000 0.944 58 D HN 0.272 nan 8.370 nan 0.000 0.501 59 A N -0.287 122.480 122.820 -0.088 0.000 2.504 59 A HA 0.150 4.470 4.320 0.000 0.000 0.233 59 A C 0.893 178.462 177.584 -0.026 0.000 1.079 59 A CA -0.237 51.775 52.037 -0.042 0.000 1.080 59 A CB -0.076 18.904 19.000 -0.033 0.000 1.144 59 A HN 0.201 nan 8.150 nan 0.000 0.491 60 L N -0.864 120.333 121.223 -0.043 0.000 2.858 60 L HA 0.271 4.611 4.340 0.000 0.000 0.251 60 L C 1.639 178.523 176.870 0.022 0.000 1.149 60 L CA 0.259 55.100 54.840 0.002 0.000 0.955 60 L CB 1.135 43.209 42.059 0.025 0.000 1.289 60 L HN 0.199 nan 8.230 nan 0.000 0.542 61 V N 0.695 120.618 119.914 0.015 0.000 2.825 61 V HA 0.082 4.203 4.120 0.000 0.000 0.246 61 V C -0.718 175.408 176.094 0.053 0.000 1.068 61 V CA 0.889 63.208 62.300 0.031 0.000 1.088 61 V CB 0.072 31.911 31.823 0.026 0.000 0.733 61 V HN 0.229 nan 8.190 nan 0.000 0.468 62 P HA -0.087 nan 4.420 nan 0.000 0.215 62 P C 1.998 179.370 177.300 0.121 0.000 1.157 62 P CA 1.272 64.431 63.100 0.100 0.000 0.859 62 P CB 0.010 31.742 31.700 0.054 0.000 0.786 63 L N -1.161 120.103 121.223 0.069 0.000 2.129 63 L HA -0.250 4.090 4.340 0.000 0.000 0.212 63 L C 2.199 179.092 176.870 0.039 0.000 1.087 63 L CA 1.634 56.503 54.840 0.048 0.000 0.757 63 L CB -0.687 41.378 42.059 0.010 0.000 0.896 63 L HN -0.015 nan 8.230 nan 0.000 0.434 64 A N -0.654 122.185 122.820 0.033 0.000 1.850 64 A HA -0.138 4.183 4.320 0.000 0.000 0.212 64 A C 2.181 179.770 177.584 0.007 0.000 1.208 64 A CA 1.170 53.208 52.037 0.002 0.000 0.609 64 A CB -0.709 18.281 19.000 -0.017 0.000 0.860 64 A HN 0.474 nan 8.150 nan 0.000 0.448 65 S N -0.862 114.849 115.700 0.019 0.000 2.711 65 S HA -0.059 4.411 4.470 0.000 0.000 0.237 65 S C 0.376 174.801 174.600 -0.292 0.000 0.971 65 S CA 1.306 59.456 58.200 -0.084 0.000 0.964 65 S CB -0.646 62.514 63.200 -0.067 0.000 0.775 65 S HN 0.697 nan 8.310 nan 0.000 0.540 66 H N -1.258 117.815 119.070 0.006 0.000 3.234 66 H HA 0.381 4.937 4.556 0.000 0.000 0.253 66 H C -0.726 174.607 175.328 0.009 0.000 1.171 66 H CA -0.715 55.339 56.048 0.010 0.000 0.990 66 H CB 0.018 29.789 29.762 0.016 0.000 2.344 66 H HN 0.213 nan 8.280 nan 0.000 0.713 67 L N 1.860 123.125 121.223 0.070 0.000 2.455 67 L HA 0.090 4.430 4.340 0.000 0.000 0.272 67 L C 0.589 177.477 176.870 0.031 0.000 1.174 67 L CA 0.511 55.373 54.840 0.035 0.000 0.869 67 L CB 0.491 42.551 42.059 0.001 0.000 1.130 67 L HN 0.265 nan 8.230 nan 0.000 0.474 68 D N 4.090 124.505 120.400 0.025 0.000 3.168 68 D HA 0.118 4.758 4.640 0.000 0.000 0.255 68 D C -1.055 175.243 176.300 -0.004 0.000 1.314 68 D CA 0.003 54.014 54.000 0.018 0.000 0.900 68 D CB 0.082 40.898 40.800 0.026 0.000 1.072 68 D HN 0.198 nan 8.370 nan 0.000 0.487 69 V N 2.393 122.307 119.914 0.000 0.000 2.357 69 V HA 0.468 4.588 4.120 0.000 0.000 0.284 69 V C 0.468 176.564 176.094 0.003 0.000 1.018 69 V CA -0.629 61.651 62.300 -0.034 0.000 0.841 69 V CB 1.633 33.431 31.823 -0.041 0.000 0.991 69 V HN 0.119 nan 8.190 nan 0.000 0.437 70 R N 3.296 123.750 120.500 -0.077 0.000 2.912 70 R HA 0.728 5.068 4.340 0.000 0.000 0.262 70 R C -1.651 174.548 176.300 -0.168 0.000 1.057 70 R CA -0.745 55.365 56.100 0.017 0.000 0.981 70 R CB 2.284 32.596 30.300 0.020 0.000 1.201 70 R HN 0.474 nan 8.270 nan 0.000 0.484 71 F N 0.658 120.671 119.950 0.105 0.000 2.520 71 F HA 0.283 4.810 4.527 0.000 0.000 0.322 71 F C 0.763 176.606 175.800 0.072 0.000 1.103 71 F CA -0.921 57.141 58.000 0.103 0.000 0.926 71 F CB 1.601 40.695 39.000 0.156 0.000 1.154 71 F HN 0.257 nan 8.300 nan 0.000 0.453 72 V N -0.008 120.026 119.914 0.200 0.000 3.923 72 V HA 0.243 4.363 4.120 0.000 0.000 0.292 72 V C 0.683 176.864 176.094 0.145 0.000 1.070 72 V CA 0.033 62.412 62.300 0.132 0.000 1.103 72 V CB 0.316 32.199 31.823 0.100 0.000 1.175 72 V HN 0.838 nan 8.190 nan 0.000 0.471 73 S N -0.806 114.954 115.700 0.100 0.000 3.161 73 S HA 0.353 4.823 4.470 0.000 0.000 0.214 73 S C 0.484 175.140 174.600 0.093 0.000 1.105 73 S CA 0.224 58.479 58.200 0.091 0.000 1.369 73 S CB 0.643 63.880 63.200 0.062 0.000 0.959 73 S HN 1.017 nan 8.310 nan 0.000 0.572 74 T N 2.867 117.467 114.554 0.076 0.000 2.853 74 T HA 0.452 4.802 4.350 0.000 0.000 0.317 74 T C -0.026 174.709 174.700 0.058 0.000 1.059 74 T CA -0.741 61.401 62.100 0.072 0.000 0.954 74 T CB 0.061 68.970 68.868 0.069 0.000 0.994 74 T HN 0.644 nan 8.240 nan 0.000 0.479 75 N N 2.287 121.022 118.700 0.058 0.000 2.562 75 N HA 0.298 5.038 4.740 0.000 0.000 0.176 75 N C 1.717 177.254 175.510 0.046 0.000 1.694 75 N CA -0.254 52.825 53.050 0.048 0.000 1.152 75 N CB -0.282 38.234 38.487 0.048 0.000 1.865 75 N HN 0.413 nan 8.380 nan 0.000 0.301 76 G N -0.131 108.695 108.800 0.044 0.000 2.454 76 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 76 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 76 G C 0.893 175.821 174.900 0.046 0.000 1.217 76 G CA 1.038 46.163 45.100 0.040 0.000 0.799 76 G HN 0.547 nan 8.290 nan 0.000 0.538 77 N N -1.740 116.993 118.700 0.055 0.000 3.342 77 N HA 0.294 5.034 4.740 0.000 0.000 0.211 77 N C -1.192 174.369 175.510 0.084 0.000 1.380 77 N CA 0.006 53.093 53.050 0.063 0.000 1.192 77 N CB 1.006 39.528 38.487 0.058 0.000 1.060 77 N HN 0.143 nan 8.380 nan 0.000 0.743 78 L N 1.804 123.086 121.223 0.099 0.000 3.138 78 L HA 0.199 4.539 4.340 0.000 0.000 0.248 78 L C -1.600 175.358 176.870 0.147 0.000 0.954 78 L CA 0.058 54.986 54.840 0.146 0.000 1.147 78 L CB 1.174 43.339 42.059 0.176 0.000 1.648 78 L HN 0.163 nan 8.230 nan 0.000 0.567 79 E N 2.707 122.974 120.200 0.112 0.000 2.227 79 E HA 0.613 4.964 4.350 0.000 0.000 0.282 79 E C -0.709 175.890 176.600 -0.002 0.000 1.015 79 E CA -0.747 55.687 56.400 0.057 0.000 0.823 79 E CB 2.095 31.816 29.700 0.034 0.000 1.081 79 E HN 0.317 nan 8.360 nan 0.000 0.396 80 V N 4.418 124.276 119.914 -0.092 0.000 2.509 80 V HA 0.368 4.488 4.120 0.000 0.000 0.284 80 V C 0.333 176.289 176.094 -0.230 0.000 1.047 80 V CA -0.543 61.541 62.300 -0.360 0.000 0.952 80 V CB 0.779 32.354 31.823 -0.414 0.000 0.988 80 V HN 0.564 nan 8.190 nan 0.000 0.469 81 I N 4.457 124.871 120.570 -0.259 0.000 2.562 81 I HA 0.578 4.748 4.170 0.000 0.000 0.301 81 I C -0.914 175.129 176.117 -0.123 0.000 1.003 81 I CA -0.799 60.420 61.300 -0.134 0.000 1.127 81 I CB 2.029 39.978 38.000 -0.085 0.000 1.304 81 I HN 0.436 nan 8.210 nan 0.000 0.446 82 L N 4.329 125.515 121.223 -0.062 0.000 2.476 82 L HA 0.344 4.684 4.340 0.000 0.000 0.269 82 L C 0.233 177.104 176.870 0.000 0.000 0.965 82 L CA 0.082 54.899 54.840 -0.038 0.000 0.845 82 L CB 1.247 43.285 42.059 -0.035 0.000 1.259 82 L HN 0.718 nan 8.230 nan 0.000 0.403 83 E N 3.696 123.901 120.200 0.008 0.000 2.885 83 E HA -0.309 4.041 4.350 0.000 0.000 0.267 83 E C 0.922 177.537 176.600 0.025 0.000 1.100 83 E CA 0.952 57.371 56.400 0.032 0.000 0.779 83 E CB -1.222 28.520 29.700 0.070 0.000 1.383 83 E HN 1.256 nan 8.360 nan 0.000 0.443 84 G N -0.345 108.461 108.800 0.010 0.000 2.367 84 G HA2 -0.168 3.792 3.960 0.000 0.000 0.181 84 G HA3 -0.168 3.792 3.960 0.000 0.000 0.181 84 G C -0.068 174.834 174.900 0.004 0.000 1.000 84 G CA 0.049 45.153 45.100 0.007 0.000 0.693 84 G HN 0.210 nan 8.290 nan 0.000 0.480 85 E N 0.122 120.326 120.200 0.005 0.000 2.369 85 E HA 0.455 4.805 4.350 0.000 0.000 0.270 85 E C -1.534 175.065 176.600 -0.003 0.000 0.909 85 E CA -0.935 55.468 56.400 0.005 0.000 0.775 85 E CB 2.097 31.806 29.700 0.015 0.000 1.270 85 E HN 0.113 nan 8.360 nan 0.000 0.445 86 D N 0.413 120.812 120.400 -0.002 0.000 2.414 86 D HA 0.112 4.752 4.640 0.000 0.000 0.242 86 D C 0.169 176.471 176.300 0.004 0.000 1.129 86 D CA 0.070 54.066 54.000 -0.008 0.000 0.885 86 D CB 1.087 41.888 40.800 0.001 0.000 1.198 86 D HN 0.221 nan 8.370 nan 0.000 0.437 87 V N -0.102 119.809 119.914 -0.006 0.000 3.355 87 V HA 0.200 4.320 4.120 0.000 0.000 0.330 87 V C 1.331 177.430 176.094 0.009 0.000 1.479 87 V CA 0.075 62.383 62.300 0.012 0.000 1.150 87 V CB -0.188 31.642 31.823 0.011 0.000 1.044 87 V HN 0.427 nan 8.190 nan 0.000 0.501 88 S N 2.708 118.411 115.700 0.005 0.000 2.456 88 S HA -0.189 4.281 4.470 0.000 0.000 0.232 88 S C 2.083 176.702 174.600 0.031 0.000 1.046 88 S CA 2.776 60.986 58.200 0.018 0.000 1.175 88 S CB -1.119 62.098 63.200 0.028 0.000 1.129 88 S HN 1.048 nan 8.310 nan 0.000 0.420 89 G N 0.541 109.365 108.800 0.040 0.000 2.517 89 G HA2 -0.301 3.659 3.960 0.000 0.000 0.222 89 G HA3 -0.301 3.659 3.960 0.000 0.000 0.222 89 G C 1.206 176.138 174.900 0.054 0.000 1.109 89 G CA 1.348 46.478 45.100 0.051 0.000 0.746 89 G HN 0.652 nan 8.290 nan 0.000 0.576 90 E N 0.172 120.402 120.200 0.050 0.000 2.230 90 E HA -0.001 4.349 4.350 0.000 0.000 0.192 90 E C 2.478 179.098 176.600 0.033 0.000 0.987 90 E CA 0.556 56.990 56.400 0.056 0.000 0.841 90 E CB -0.135 29.610 29.700 0.075 0.000 0.783 90 E HN 0.674 nan 8.360 nan 0.000 0.481 91 I N -1.991 118.591 120.570 0.020 0.000 3.251 91 I HA 0.066 4.236 4.170 0.000 0.000 0.277 91 I C 1.083 177.204 176.117 0.008 0.000 1.268 91 I CA 0.228 61.534 61.300 0.009 0.000 1.449 91 I CB 0.194 38.202 38.000 0.013 0.000 1.083 91 I HN -0.151 nan 8.210 nan 0.000 0.464 92 R N 2.234 122.738 120.500 0.008 0.000 2.480 92 R HA 0.236 4.576 4.340 0.000 0.000 0.277 92 R C 0.373 176.648 176.300 -0.042 0.000 1.008 92 R CA 0.055 56.146 56.100 -0.015 0.000 1.090 92 R CB -1.039 29.257 30.300 -0.006 0.000 1.234 92 R HN 0.469 nan 8.270 nan 0.000 0.549 93 T N -1.208 113.336 114.554 -0.018 0.000 2.813 93 T HA 0.118 4.468 4.350 0.000 0.000 0.297 93 T C 0.979 175.646 174.700 -0.056 0.000 1.036 93 T CA -0.459 61.632 62.100 -0.015 0.000 1.044 93 T CB 1.407 70.289 68.868 0.025 0.000 0.993 93 T HN -0.031 nan 8.240 nan 0.000 0.535 94 Q N -0.087 119.679 119.800 -0.058 0.000 2.222 94 Q HA 0.120 4.460 4.340 0.000 0.000 0.206 94 Q C 1.264 177.252 176.000 -0.020 0.000 0.877 94 Q CA 0.213 55.974 55.803 -0.069 0.000 0.958 94 Q CB 0.380 29.061 28.738 -0.095 0.000 1.075 94 Q HN 0.985 nan 8.270 nan 0.000 0.483 95 E N -0.878 119.320 120.200 -0.003 0.000 2.520 95 E HA -0.017 4.333 4.350 0.000 0.000 0.201 95 E C 1.599 178.199 176.600 0.000 0.000 0.894 95 E CA 0.268 56.673 56.400 0.008 0.000 1.161 95 E CB 0.263 29.979 29.700 0.027 0.000 1.137 95 E HN -0.007 nan 8.360 nan 0.000 0.510 96 V N 2.152 122.064 119.914 -0.004 0.000 2.363 96 V HA -0.344 3.776 4.120 0.000 0.000 0.254 96 V C 2.527 178.617 176.094 -0.008 0.000 1.074 96 V CA 2.347 64.638 62.300 -0.014 0.000 1.069 96 V CB -0.753 31.059 31.823 -0.019 0.000 0.659 96 V HN 0.490 nan 8.190 nan 0.000 0.455 97 A N -0.642 122.170 122.820 -0.013 0.000 1.872 97 A HA -0.239 4.081 4.320 0.000 0.000 0.214 97 A C 2.040 179.615 177.584 -0.015 0.000 1.187 97 A CA 1.899 53.927 52.037 -0.016 0.000 0.614 97 A CB -0.828 18.154 19.000 -0.031 0.000 0.826 97 A HN 0.664 nan 8.150 nan 0.000 0.442 98 N N -0.090 118.602 118.700 -0.013 0.000 2.096 98 N HA -0.239 4.501 4.740 0.000 0.000 0.195 98 N C 1.867 177.377 175.510 -0.000 0.000 1.017 98 N CA 1.240 54.284 53.050 -0.009 0.000 0.870 98 N CB -0.185 38.301 38.487 -0.002 0.000 1.024 98 N HN 0.536 nan 8.380 nan 0.000 0.434 99 A N 0.703 123.528 122.820 0.009 0.000 1.898 99 A HA 0.200 4.521 4.320 0.000 0.000 0.214 99 A C 2.144 179.750 177.584 0.036 0.000 1.183 99 A CA 1.132 53.185 52.037 0.027 0.000 0.622 99 A CB -0.465 18.549 19.000 0.024 0.000 0.824 99 A HN 0.326 nan 8.150 nan 0.000 0.444 100 A N -0.752 122.084 122.820 0.026 0.000 2.248 100 A HA 0.052 4.372 4.320 0.000 0.000 0.210 100 A C 2.134 179.725 177.584 0.012 0.000 1.174 100 A CA 1.696 53.762 52.037 0.048 0.000 0.750 100 A CB -0.494 18.532 19.000 0.043 0.000 0.780 100 A HN 0.496 nan 8.150 nan 0.000 0.478 101 S N -1.632 114.057 115.700 -0.018 0.000 2.492 101 S HA 0.014 4.484 4.470 0.000 0.000 0.218 101 S C 1.884 176.437 174.600 -0.078 0.000 1.016 101 S CA 0.711 58.873 58.200 -0.063 0.000 0.916 101 S CB -0.105 63.060 63.200 -0.058 0.000 0.791 101 S HN 0.687 nan 8.310 nan 0.000 0.513 102 Q N 0.332 120.115 119.800 -0.028 0.000 2.107 102 Q HA 0.077 4.417 4.340 0.000 0.000 0.195 102 Q C 2.137 178.136 176.000 -0.000 0.000 0.964 102 Q CA 1.327 57.113 55.803 -0.029 0.000 0.833 102 Q CB -0.229 28.561 28.738 0.087 0.000 0.910 102 Q HN 0.364 nan 8.270 nan 0.000 0.465 103 V N 1.264 121.254 119.914 0.127 0.000 2.439 103 V HA -0.290 3.831 4.120 0.000 0.000 0.253 103 V C 1.810 178.036 176.094 0.221 0.000 1.074 103 V CA 1.891 64.324 62.300 0.221 0.000 1.076 103 V CB -0.708 31.222 31.823 0.179 0.000 0.664 103 V HN 0.385 nan 8.190 nan 0.000 0.461 104 A N -0.993 121.903 122.820 0.125 0.000 2.415 104 A HA 0.618 4.938 4.320 0.000 0.000 0.248 104 A C 1.360 178.890 177.584 -0.091 0.000 1.299 104 A CA 0.590 52.712 52.037 0.143 0.000 0.899 104 A CB -0.157 18.815 19.000 -0.047 0.000 0.997 104 A HN 0.523 nan 8.150 nan 0.000 0.506 105 A N -0.030 122.570 122.820 -0.366 0.000 3.106 105 A HA 0.680 5.000 4.320 0.000 0.000 0.306 105 A C -0.584 176.427 177.584 -0.954 0.000 1.192 105 A CA -0.244 51.435 52.037 -0.597 0.000 0.994 105 A CB -0.569 18.034 19.000 -0.662 0.000 1.107 105 A HN 0.321 nan 8.150 nan 0.000 0.585 106 F N -1.238 118.741 119.950 0.048 0.000 2.689 106 F HA 0.325 4.853 4.527 0.000 0.000 0.332 106 F C -2.030 173.795 175.800 0.042 0.000 1.209 106 F CA -1.687 56.336 58.000 0.039 0.000 1.028 106 F CB 2.036 41.058 39.000 0.037 0.000 1.291 106 F HN 0.042 nan 8.300 nan 0.000 0.500 107 P HA -0.257 nan 4.420 nan 0.000 0.221 107 P C 1.482 178.846 177.300 0.107 0.000 1.160 107 P CA 2.147 65.318 63.100 0.118 0.000 0.933 107 P CB 0.205 31.965 31.700 0.098 0.000 0.793 108 R N -0.910 119.657 120.500 0.111 0.000 2.092 108 R HA -0.071 4.269 4.340 0.000 0.000 0.231 108 R C 2.158 178.506 176.300 0.081 0.000 1.119 108 R CA 0.962 57.109 56.100 0.078 0.000 0.970 108 R CB -1.217 29.117 30.300 0.056 0.000 0.864 108 R HN 0.064 nan 8.270 nan 0.000 0.440 109 V N 1.435 121.424 119.914 0.124 0.000 2.215 109 V HA -0.402 3.718 4.120 0.000 0.000 0.249 109 V C 2.229 178.359 176.094 0.060 0.000 1.054 109 V CA 2.292 64.659 62.300 0.111 0.000 1.012 109 V CB -0.673 31.271 31.823 0.201 0.000 0.639 109 V HN 0.384 nan 8.190 nan 0.000 0.448 110 R N -0.178 120.378 120.500 0.094 0.000 2.162 110 R HA -0.258 4.082 4.340 0.000 0.000 0.245 110 R C 2.224 178.541 176.300 0.029 0.000 1.129 110 R CA 2.028 58.172 56.100 0.073 0.000 0.940 110 R CB -0.853 29.509 30.300 0.102 0.000 0.875 110 R HN 0.565 nan 8.270 nan 0.000 0.437 111 E N 0.711 120.934 120.200 0.038 0.000 2.082 111 E HA -0.274 4.077 4.350 0.000 0.000 0.215 111 E C 2.108 178.713 176.600 0.010 0.000 1.048 111 E CA 1.958 58.374 56.400 0.026 0.000 0.869 111 E CB -0.453 29.265 29.700 0.031 0.000 0.773 111 E HN 0.467 nan 8.360 nan 0.000 0.466 112 A N 0.596 123.419 122.820 0.004 0.000 2.024 112 A HA -0.149 4.171 4.320 0.000 0.000 0.220 112 A C 2.385 179.951 177.584 -0.030 0.000 1.164 112 A CA 1.244 53.273 52.037 -0.012 0.000 0.643 112 A CB -0.552 18.444 19.000 -0.006 0.000 0.806 112 A HN 0.196 nan 8.150 nan 0.000 0.451 113 L N -0.652 120.542 121.223 -0.049 0.000 2.270 113 L HA -0.043 4.297 4.340 0.000 0.000 0.210 113 L C 2.296 179.142 176.870 -0.040 0.000 1.104 113 L CA 0.082 54.867 54.840 -0.093 0.000 0.804 113 L CB -0.395 41.528 42.059 -0.227 0.000 0.937 113 L HN 0.357 nan 8.230 nan 0.000 0.450 114 L N -0.129 121.086 121.223 -0.013 0.000 1.929 114 L HA -0.339 4.001 4.340 0.000 0.000 0.229 114 L C 2.716 179.610 176.870 0.040 0.000 1.086 114 L CA 1.782 56.630 54.840 0.013 0.000 0.798 114 L CB -0.817 41.256 42.059 0.023 0.000 0.898 114 L HN 0.272 nan 8.230 nan 0.000 0.436 115 R N -0.181 120.343 120.500 0.040 0.000 2.153 115 R HA -0.234 4.106 4.340 0.000 0.000 0.252 115 R C 2.371 178.721 176.300 0.085 0.000 1.158 115 R CA 1.754 57.887 56.100 0.055 0.000 0.975 115 R CB -0.231 30.085 30.300 0.027 0.000 0.871 115 R HN 0.244 nan 8.270 nan 0.000 0.450 116 R N -0.080 120.464 120.500 0.073 0.000 2.303 116 R HA -0.175 4.166 4.340 0.000 0.000 0.225 116 R C 1.690 178.166 176.300 0.294 0.000 1.114 116 R CA 1.622 57.798 56.100 0.127 0.000 1.007 116 R CB 0.141 30.490 30.300 0.081 0.000 0.861 116 R HN 0.465 nan 8.270 nan 0.000 0.471 117 Q N -1.491 118.447 119.800 0.228 0.000 2.499 117 Q HA 0.082 4.422 4.340 0.000 0.000 0.213 117 Q C 1.729 177.953 176.000 0.373 0.000 0.929 117 Q CA -0.074 55.881 55.803 0.253 0.000 0.904 117 Q CB 0.129 28.844 28.738 -0.039 0.000 1.052 117 Q HN 0.142 nan 8.270 nan 0.000 0.589 118 R N 1.149 121.796 120.500 0.245 0.000 2.226 118 R HA -0.105 4.235 4.340 0.000 0.000 0.246 118 R C 1.644 178.118 176.300 0.290 0.000 1.161 118 R CA 1.148 57.435 56.100 0.311 0.000 0.997 118 R CB -0.319 30.107 30.300 0.209 0.000 0.870 118 R HN 0.159 nan 8.270 nan 0.000 0.465 119 A N -0.350 122.618 122.820 0.247 0.000 2.276 119 A HA 0.041 4.361 4.320 0.000 0.000 0.212 119 A C 1.101 178.729 177.584 0.074 0.000 1.230 119 A CA 0.212 52.317 52.037 0.114 0.000 0.844 119 A CB -0.263 18.750 19.000 0.021 0.000 0.860 119 A HN 0.174 nan 8.150 nan 0.000 0.486 120 F N -0.028 119.985 119.950 0.106 0.000 2.664 120 F HA 0.181 4.708 4.527 0.000 0.000 0.296 120 F C 1.414 177.284 175.800 0.117 0.000 1.125 120 F CA 0.231 58.291 58.000 0.101 0.000 1.444 120 F CB 0.092 39.168 39.000 0.126 0.000 1.114 120 F HN 0.126 nan 8.300 nan 0.000 0.576 121 R N 1.968 122.631 120.500 0.272 0.000 2.623 121 R HA 0.133 4.474 4.340 0.000 0.000 0.271 121 R C -0.270 176.062 176.300 0.054 0.000 1.043 121 R CA 0.591 56.754 56.100 0.104 0.000 1.083 121 R CB 0.382 30.655 30.300 -0.044 0.000 0.974 121 R HN 0.288 nan 8.270 nan 0.000 0.436 122 E N 3.960 124.196 120.200 0.060 0.000 2.419 122 E HA 0.067 4.417 4.350 0.000 0.000 0.285 122 E C -1.163 175.498 176.600 0.101 0.000 1.079 122 E CA -0.668 55.782 56.400 0.084 0.000 0.864 122 E CB 0.764 30.489 29.700 0.041 0.000 1.216 122 E HN 0.485 nan 8.360 nan 0.000 0.428 123 L N 4.262 125.483 121.223 -0.004 0.000 2.525 123 L HA 0.132 4.472 4.340 0.000 0.000 0.278 123 L C -1.261 175.535 176.870 -0.122 0.000 1.218 123 L CA -0.920 53.847 54.840 -0.122 0.000 0.878 123 L CB -0.050 41.964 42.059 -0.075 0.000 1.127 123 L HN 0.577 nan 8.230 nan 0.000 0.492 124 P HA 0.016 nan 4.420 nan 0.000 0.213 124 P C 0.507 177.235 177.300 -0.952 0.000 1.169 124 P CA 0.836 63.641 63.100 -0.492 0.000 0.885 124 P CB 0.426 31.920 31.700 -0.342 0.000 0.779 125 G N -0.539 107.165 108.800 -1.828 0.000 2.725 125 G HA2 0.570 4.530 3.960 0.000 0.000 0.288 125 G HA3 0.570 4.530 3.960 0.000 0.000 0.288 125 G C -2.158 171.910 174.900 -1.388 0.000 1.399 125 G CA -0.332 43.324 45.100 -2.406 0.000 0.859 125 G HN 0.235 nan 8.290 nan 0.000 0.479 126 L N 1.630 122.520 121.223 -0.555 0.000 2.406 126 L HA 0.468 4.808 4.340 0.000 0.000 0.270 126 L C -0.885 176.253 176.870 0.448 0.000 0.982 126 L CA -0.667 54.247 54.840 0.125 0.000 0.843 126 L CB 1.173 43.359 42.059 0.211 0.000 1.225 126 L HN 0.319 nan 8.230 nan 0.000 0.412 127 I N 3.815 124.672 120.570 0.480 0.000 2.638 127 I HA 0.328 4.498 4.170 0.000 0.000 0.286 127 I C 0.761 177.018 176.117 0.233 0.000 1.088 127 I CA -0.183 61.321 61.300 0.339 0.000 1.397 127 I CB 1.249 39.372 38.000 0.204 0.000 1.414 127 I HN 0.717 nan 8.210 nan 0.000 0.566 128 A N 4.986 127.915 122.820 0.180 0.000 2.522 128 A HA 0.349 4.669 4.320 0.000 0.000 0.285 128 A C -0.435 177.139 177.584 -0.017 0.000 1.198 128 A CA -0.691 51.372 52.037 0.044 0.000 0.742 128 A CB 0.481 19.475 19.000 -0.010 0.000 1.176 128 A HN 0.663 nan 8.150 nan 0.000 0.444 129 D N 1.725 122.093 120.400 -0.054 0.000 2.382 129 D HA 0.598 5.238 4.640 0.000 0.000 0.245 129 D C 0.663 176.917 176.300 -0.077 0.000 1.120 129 D CA 1.678 55.644 54.000 -0.056 0.000 0.890 129 D CB 1.370 42.131 40.800 -0.066 0.000 1.201 129 D HN 0.971 nan 8.370 nan 0.000 0.433 130 G N 2.253 111.018 108.800 -0.060 0.000 2.333 130 G HA2 0.164 4.124 3.960 0.000 0.000 0.288 130 G HA3 0.164 4.124 3.960 0.000 0.000 0.288 130 G C -0.685 174.195 174.900 -0.033 0.000 1.286 130 G CA -0.691 44.370 45.100 -0.064 0.000 0.865 130 G HN 0.366 nan 8.290 nan 0.000 0.506 131 R N 0.670 121.152 120.500 -0.031 0.000 2.629 131 R HA 0.293 4.634 4.340 0.000 0.000 0.408 131 R C -0.097 176.226 176.300 0.039 0.000 1.057 131 R CA 0.645 56.763 56.100 0.029 0.000 1.119 131 R CB 0.755 31.034 30.300 -0.035 0.000 1.403 131 R HN 0.793 nan 8.270 nan 0.000 0.576 132 D N -1.415 118.995 120.400 0.018 0.000 2.811 132 D HA -0.054 4.586 4.640 0.000 0.000 0.370 132 D C 0.625 176.910 176.300 -0.026 0.000 1.412 132 D CA -0.238 53.761 54.000 -0.002 0.000 0.964 132 D CB -0.286 40.504 40.800 -0.017 0.000 1.637 132 D HN -0.174 nan 8.370 nan 0.000 0.377 133 M N 1.333 120.908 119.600 -0.042 0.000 2.800 133 M HA 0.247 4.727 4.480 0.000 0.000 0.235 133 M C 1.457 177.770 176.300 0.023 0.000 1.057 133 M CA 1.124 56.357 55.300 -0.112 0.000 1.066 133 M CB -0.873 31.650 32.600 -0.128 0.000 1.558 133 M HN 0.417 nan 8.290 nan 0.000 0.551 134 G N -0.773 108.055 108.800 0.046 0.000 2.570 134 G HA2 -0.068 3.893 3.960 0.000 0.000 0.213 134 G HA3 -0.068 3.893 3.960 0.000 0.000 0.213 134 G C 1.097 176.022 174.900 0.042 0.000 1.391 134 G CA 0.587 45.736 45.100 0.082 0.000 0.533 134 G HN 0.369 nan 8.290 nan 0.000 1.072 135 T N -0.055 114.502 114.554 0.005 0.000 2.996 135 T HA 0.017 4.367 4.350 0.000 0.000 0.271 135 T C 1.576 176.280 174.700 0.006 0.000 1.126 135 T CA 2.505 64.598 62.100 -0.011 0.000 1.103 135 T CB 0.000 68.846 68.868 -0.038 0.000 0.870 135 T HN 0.214 nan 8.240 nan 0.000 0.528 136 V N -0.343 119.579 119.914 0.015 0.000 4.290 136 V HA 0.118 4.238 4.120 0.000 0.000 0.159 136 V C 2.391 178.508 176.094 0.038 0.000 1.350 136 V CA 0.305 62.618 62.300 0.022 0.000 1.154 136 V CB 0.084 31.913 31.823 0.011 0.000 1.236 136 V HN 0.330 nan 8.190 nan 0.000 0.608 137 V N -1.621 118.290 119.914 -0.004 0.000 2.261 137 V HA -0.025 4.095 4.120 0.000 0.000 0.246 137 V C 1.379 177.594 176.094 0.201 0.000 1.047 137 V CA 1.870 64.158 62.300 -0.021 0.000 1.015 137 V CB -0.601 31.060 31.823 -0.269 0.000 0.642 137 V HN 0.455 nan 8.190 nan 0.000 0.446 138 F N 2.819 122.794 119.950 0.041 0.000 2.848 138 F HA 0.436 4.963 4.527 0.000 0.000 0.321 138 F C -1.959 173.865 175.800 0.040 0.000 1.281 138 F CA -1.856 56.171 58.000 0.044 0.000 1.209 138 F CB 0.903 39.936 39.000 0.055 0.000 1.152 138 F HN 0.239 nan 8.300 nan 0.000 0.521 139 P HA 0.044 nan 4.420 nan 0.000 0.225 139 P C -0.726 176.631 177.300 0.095 0.000 1.768 139 P CA 0.592 63.765 63.100 0.122 0.000 0.943 139 P CB -0.400 31.351 31.700 0.085 0.000 1.936 140 D N -2.127 118.332 120.400 0.098 0.000 2.715 140 D HA 0.081 4.721 4.640 0.000 0.000 0.418 140 D C 0.077 176.392 176.300 0.026 0.000 1.290 140 D CA -0.432 53.596 54.000 0.047 0.000 1.005 140 D CB -0.725 40.089 40.800 0.024 0.000 1.631 140 D HN 0.064 nan 8.370 nan 0.000 0.375 141 A N 2.085 124.945 122.820 0.066 0.000 2.491 141 A HA 0.416 4.736 4.320 0.000 0.000 0.261 141 A C -0.802 176.813 177.584 0.052 0.000 1.101 141 A CA -0.771 51.297 52.037 0.052 0.000 0.772 141 A CB 0.403 19.501 19.000 0.164 0.000 1.043 141 A HN 0.128 nan 8.150 nan 0.000 0.501 142 P HA -0.125 nan 4.420 nan 0.000 0.216 142 P C 0.435 177.725 177.300 -0.015 0.000 1.153 142 P CA 1.435 64.536 63.100 0.002 0.000 0.858 142 P CB -0.378 31.315 31.700 -0.011 0.000 0.789 143 V N 0.026 119.934 119.914 -0.008 0.000 2.539 143 V HA 0.404 4.524 4.120 0.000 0.000 0.292 143 V C 0.410 176.585 176.094 0.135 0.000 1.045 143 V CA -0.404 61.871 62.300 -0.041 0.000 0.945 143 V CB 1.356 33.124 31.823 -0.091 0.000 0.993 143 V HN -0.038 nan 8.190 nan 0.000 0.464 144 K N 4.822 125.401 120.400 0.297 0.000 2.865 144 K HA 0.505 4.825 4.320 0.000 0.000 0.215 144 K C -1.205 175.592 176.600 0.327 0.000 1.120 144 K CA -0.108 56.353 56.287 0.290 0.000 1.037 144 K CB 1.845 34.476 32.500 0.218 0.000 1.233 144 K HN 0.614 nan 8.250 nan 0.000 0.577 145 I N 1.633 122.369 120.570 0.276 0.000 2.396 145 I HA 0.326 4.496 4.170 0.000 0.000 0.292 145 I C -0.297 175.943 176.117 0.204 0.000 0.999 145 I CA -0.816 60.600 61.300 0.194 0.000 1.310 145 I CB 0.718 38.812 38.000 0.156 0.000 1.404 145 I HN 0.309 nan 8.210 nan 0.000 0.496 146 F N 7.507 127.450 119.950 -0.012 0.000 2.564 146 F HA 0.476 5.004 4.527 0.000 0.000 0.361 146 F C 0.057 175.840 175.800 -0.029 0.000 1.161 146 F CA -0.571 57.418 58.000 -0.018 0.000 1.198 146 F CB 0.608 39.594 39.000 -0.023 0.000 1.424 146 F HN 0.256 nan 8.300 nan 0.000 0.517 147 L N 2.407 123.426 121.223 -0.339 0.000 2.483 147 L HA 0.565 4.905 4.340 0.000 0.000 0.276 147 L C -0.227 176.344 176.870 -0.497 0.000 1.213 147 L CA 0.367 55.025 54.840 -0.304 0.000 0.843 147 L CB 0.294 42.230 42.059 -0.205 0.000 1.107 147 L HN 0.618 nan 8.230 nan 0.000 0.487 148 D N 0.237 120.462 120.400 -0.292 0.000 2.609 148 D HA 0.844 5.484 4.640 0.000 0.000 0.239 148 D C -1.172 175.054 176.300 -0.123 0.000 1.229 148 D CA 0.552 54.402 54.000 -0.250 0.000 0.808 148 D CB 2.306 43.008 40.800 -0.165 0.000 1.448 148 D HN 1.296 nan 8.370 nan 0.000 0.433 149 A N 1.016 123.785 122.820 -0.086 0.000 2.540 149 A HA 0.568 4.888 4.320 0.000 0.000 0.297 149 A C 0.141 177.715 177.584 -0.016 0.000 1.056 149 A CA -0.112 51.899 52.037 -0.043 0.000 0.700 149 A CB 0.902 19.877 19.000 -0.042 0.000 1.280 149 A HN 0.660 nan 8.150 nan 0.000 0.398 150 S N 1.079 116.782 115.700 0.005 0.000 2.737 150 S HA 0.144 4.614 4.470 0.000 0.000 0.249 150 S C 1.453 176.070 174.600 0.028 0.000 1.415 150 S CA 0.810 59.022 58.200 0.020 0.000 0.967 150 S CB 0.265 63.485 63.200 0.035 0.000 0.937 150 S HN 1.919 nan 8.310 nan 0.000 0.574 151 S N 0.603 116.323 115.700 0.033 0.000 2.327 151 S HA -0.089 4.381 4.470 0.000 0.000 0.213 151 S C 1.865 176.516 174.600 0.084 0.000 1.032 151 S CA 0.906 59.127 58.200 0.034 0.000 0.960 151 S CB -1.088 62.118 63.200 0.009 0.000 0.900 151 S HN 0.741 nan 8.310 nan 0.000 0.469 152 E N 1.236 121.500 120.200 0.107 0.000 2.114 152 E HA -0.228 4.122 4.350 0.000 0.000 0.199 152 E C 1.970 178.777 176.600 0.344 0.000 1.008 152 E CA 1.705 58.255 56.400 0.249 0.000 0.810 152 E CB -0.652 29.198 29.700 0.251 0.000 0.739 152 E HN 0.674 nan 8.360 nan 0.000 0.456 153 E N 1.523 121.855 120.200 0.220 0.000 2.005 153 E HA -0.099 4.251 4.350 0.000 0.000 0.191 153 E C 2.154 178.827 176.600 0.121 0.000 0.987 153 E CA 1.178 57.690 56.400 0.186 0.000 0.814 153 E CB -0.287 29.471 29.700 0.097 0.000 0.772 153 E HN 0.086 nan 8.360 nan 0.000 0.453 154 R N 0.004 120.544 120.500 0.066 0.000 2.204 154 R HA -0.228 4.112 4.340 0.000 0.000 0.253 154 R C 2.215 178.537 176.300 0.038 0.000 1.172 154 R CA 1.325 57.443 56.100 0.029 0.000 0.994 154 R CB -0.516 29.786 30.300 0.004 0.000 0.874 154 R HN 0.322 nan 8.270 nan 0.000 0.462 155 A N 0.397 123.265 122.820 0.080 0.000 1.835 155 A HA -0.205 4.115 4.320 0.000 0.000 0.215 155 A C 1.774 179.330 177.584 -0.046 0.000 1.199 155 A CA 1.469 53.554 52.037 0.081 0.000 0.615 155 A CB -0.817 18.363 19.000 0.299 0.000 0.838 155 A HN 0.319 nan 8.150 nan 0.000 0.444 156 H N -0.108 118.887 119.070 -0.125 0.000 2.289 156 H HA -0.103 4.453 4.556 0.000 0.000 0.294 156 H C 0.948 176.192 175.328 -0.140 0.000 1.095 156 H CA 1.707 57.588 56.048 -0.278 0.000 1.256 156 H CB -0.309 29.279 29.762 -0.290 0.000 1.359 156 H HN 0.352 nan 8.280 nan 0.000 0.487 157 R N 1.037 121.567 120.500 0.050 0.000 4.330 157 R HA -0.012 4.328 4.340 0.000 0.000 0.161 157 R C 0.998 177.290 176.300 -0.014 0.000 1.942 157 R CA 0.392 56.495 56.100 0.006 0.000 1.438 157 R CB 0.081 30.380 30.300 -0.002 0.000 1.348 157 R HN 0.338 nan 8.270 nan 0.000 0.793 158 R N -1.417 119.069 120.500 -0.024 0.000 2.961 158 R HA -0.096 4.244 4.340 0.000 0.000 0.028 158 R C 1.181 177.457 176.300 -0.040 0.000 0.822 158 R CA -0.080 55.998 56.100 -0.035 0.000 3.216 158 R CB -0.872 29.408 30.300 -0.034 0.000 0.845 158 R HN 0.253 nan 8.270 nan 0.000 0.550 159 M N 1.999 121.573 119.600 -0.045 0.000 2.617 159 M HA -0.076 4.405 4.480 0.000 0.000 0.258 159 M C 0.957 177.234 176.300 -0.039 0.000 1.067 159 M CA 1.677 56.953 55.300 -0.040 0.000 1.057 159 M CB -0.224 32.350 32.600 -0.043 0.000 1.397 159 M HN 0.417 nan 8.290 nan 0.000 0.499 160 L N -1.052 120.149 121.223 -0.037 0.000 2.526 160 L HA 0.013 4.353 4.340 0.000 0.000 0.210 160 L C 2.377 179.242 176.870 -0.008 0.000 1.048 160 L CA 0.195 55.025 54.840 -0.017 0.000 0.852 160 L CB -0.403 41.650 42.059 -0.010 0.000 1.128 160 L HN 0.174 nan 8.230 nan 0.000 0.482 161 Q N 0.488 120.279 119.800 -0.015 0.000 2.248 161 Q HA -0.204 4.136 4.340 0.000 0.000 0.208 161 Q C 1.659 177.657 176.000 -0.004 0.000 0.984 161 Q CA 1.680 57.475 55.803 -0.013 0.000 0.875 161 Q CB 0.018 28.742 28.738 -0.023 0.000 0.910 161 Q HN 0.526 nan 8.270 nan 0.000 0.433 162 L N 0.104 121.323 121.223 -0.008 0.000 2.640 162 L HA 0.053 4.393 4.340 0.000 0.000 0.230 162 L C 2.136 179.055 176.870 0.083 0.000 1.123 162 L CA -0.071 54.775 54.840 0.010 0.000 0.900 162 L CB 0.105 42.118 42.059 -0.077 0.000 1.146 162 L HN 0.079 nan 8.230 nan 0.000 0.484 163 Q N 0.556 120.389 119.800 0.054 0.000 2.172 163 Q HA -0.109 4.232 4.340 0.000 0.000 0.200 163 Q C 1.201 177.242 176.000 0.067 0.000 0.964 163 Q CA 1.576 57.417 55.803 0.063 0.000 0.855 163 Q CB 0.194 28.951 28.738 0.032 0.000 0.918 163 Q HN 0.626 nan 8.270 nan 0.000 0.444 164 E N 1.087 121.322 120.200 0.058 0.000 2.830 164 E HA 0.168 4.519 4.350 0.000 0.000 0.225 164 E C 0.400 177.043 176.600 0.072 0.000 1.109 164 E CA -0.187 56.244 56.400 0.052 0.000 1.392 164 E CB 0.119 29.837 29.700 0.030 0.000 1.349 164 E HN 0.140 nan 8.360 nan 0.000 0.433 165 K N -0.857 119.618 120.400 0.124 0.000 2.562 165 K HA 0.334 4.654 4.320 0.000 0.000 0.201 165 K C 0.829 177.582 176.600 0.255 0.000 1.131 165 K CA 0.155 56.551 56.287 0.181 0.000 1.059 165 K CB 1.273 33.887 32.500 0.190 0.000 0.913 165 K HN 0.602 nan 8.250 nan 0.000 0.563 166 G N 1.580 110.464 108.800 0.141 0.000 2.182 166 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 166 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 166 G C -0.314 174.492 174.900 -0.157 0.000 1.042 166 G CA 0.042 45.126 45.100 -0.026 0.000 0.775 166 G HN 0.171 nan 8.290 nan 0.000 0.501 167 F N 0.189 120.143 119.950 0.007 0.000 2.631 167 F HA 0.778 5.305 4.527 0.000 0.000 0.328 167 F C 0.650 176.455 175.800 0.008 0.000 1.067 167 F CA -0.469 57.535 58.000 0.008 0.000 0.969 167 F CB 2.059 41.064 39.000 0.009 0.000 1.332 167 F HN 0.309 nan 8.300 nan 0.000 0.490 168 S N 1.134 116.980 115.700 0.243 0.000 2.454 168 S HA 0.935 5.405 4.470 0.000 0.000 0.306 168 S C -1.100 173.573 174.600 0.121 0.000 1.100 168 S CA -0.559 57.721 58.200 0.133 0.000 1.087 168 S CB 1.297 64.550 63.200 0.088 0.000 1.019 168 S HN 0.987 nan 8.310 nan 0.000 0.480 169 V N -0.369 119.594 119.914 0.083 0.000 3.177 169 V HA 0.623 4.743 4.120 0.000 0.000 0.287 169 V C -1.616 174.513 176.094 0.059 0.000 1.465 169 V CA -1.197 61.141 62.300 0.062 0.000 1.020 169 V CB 1.524 33.374 31.823 0.045 0.000 1.152 169 V HN 1.071 nan 8.190 nan 0.000 0.448 170 N N 1.847 120.583 118.700 0.060 0.000 2.314 170 N HA 0.379 5.119 4.740 0.000 0.000 0.304 170 N C 0.525 176.111 175.510 0.128 0.000 1.073 170 N CA -0.797 52.302 53.050 0.082 0.000 0.822 170 N CB 2.740 41.263 38.487 0.061 0.000 1.280 170 N HN 0.845 nan 8.380 nan 0.000 0.489 171 F N 1.459 121.373 119.950 -0.061 0.000 2.091 171 F HA -0.308 4.219 4.527 0.000 0.000 0.299 171 F C 1.514 177.259 175.800 -0.091 0.000 1.103 171 F CA 1.584 59.514 58.000 -0.116 0.000 1.228 171 F CB 0.412 39.323 39.000 -0.148 0.000 0.984 171 F HN 0.576 nan 8.300 nan 0.000 0.477 172 E N 0.341 120.526 120.200 -0.024 0.000 2.033 172 E HA -0.279 4.071 4.350 0.000 0.000 0.199 172 E C 2.019 178.572 176.600 -0.079 0.000 1.011 172 E CA 1.671 57.991 56.400 -0.133 0.000 0.815 172 E CB -0.466 29.186 29.700 -0.079 0.000 0.755 172 E HN 0.386 nan 8.360 nan 0.000 0.451 173 R N 0.538 121.026 120.500 -0.020 0.000 2.126 173 R HA -0.183 4.157 4.340 0.000 0.000 0.224 173 R C 2.109 178.403 176.300 -0.010 0.000 1.128 173 R CA 1.651 57.744 56.100 -0.012 0.000 0.895 173 R CB -0.640 29.664 30.300 0.006 0.000 0.817 173 R HN 0.093 nan 8.270 nan 0.000 0.435 174 L N 1.341 122.574 121.223 0.016 0.000 2.211 174 L HA -0.227 4.113 4.340 0.000 0.000 0.216 174 L C 2.315 179.193 176.870 0.014 0.000 1.092 174 L CA 1.275 56.127 54.840 0.019 0.000 0.767 174 L CB -1.017 41.065 42.059 0.039 0.000 0.894 174 L HN 0.413 nan 8.230 nan 0.000 0.437 175 L N 0.062 121.284 121.223 -0.002 0.000 1.943 175 L HA -0.163 4.177 4.340 0.000 0.000 0.215 175 L C 2.605 179.445 176.870 -0.051 0.000 1.074 175 L CA 2.232 57.041 54.840 -0.052 0.000 0.759 175 L CB -1.267 40.668 42.059 -0.206 0.000 0.888 175 L HN 0.135 nan 8.230 nan 0.000 0.433 176 A N -0.909 121.872 122.820 -0.064 0.000 1.927 176 A HA -0.309 4.011 4.320 0.000 0.000 0.220 176 A C 2.170 179.734 177.584 -0.034 0.000 1.185 176 A CA 2.127 54.134 52.037 -0.050 0.000 0.639 176 A CB -0.940 18.032 19.000 -0.048 0.000 0.820 176 A HN 0.647 nan 8.150 nan 0.000 0.451 177 E N -0.322 119.862 120.200 -0.027 0.000 2.058 177 E HA -0.202 4.148 4.350 0.000 0.000 0.194 177 E C 1.855 178.440 176.600 -0.025 0.000 0.997 177 E CA 1.790 58.176 56.400 -0.023 0.000 0.801 177 E CB -0.427 29.262 29.700 -0.018 0.000 0.746 177 E HN 0.865 nan 8.360 nan 0.000 0.450 178 I N -1.293 119.264 120.570 -0.022 0.000 2.406 178 I HA -0.098 4.072 4.170 0.000 0.000 0.249 178 I C 1.736 177.839 176.117 -0.024 0.000 1.122 178 I CA 1.290 62.577 61.300 -0.023 0.000 1.431 178 I CB -0.180 37.812 38.000 -0.013 0.000 1.087 178 I HN -0.157 nan 8.210 nan 0.000 0.424 179 K N 1.216 121.600 120.400 -0.026 0.000 2.103 179 K HA -0.201 4.119 4.320 0.000 0.000 0.207 179 K C 2.015 178.599 176.600 -0.027 0.000 1.048 179 K CA 2.014 58.285 56.287 -0.027 0.000 0.930 179 K CB -0.255 32.224 32.500 -0.036 0.000 0.716 179 K HN 0.600 nan 8.250 nan 0.000 0.444 180 E N 0.426 120.609 120.200 -0.029 0.000 2.012 180 E HA -0.184 4.166 4.350 0.000 0.000 0.197 180 E C 2.103 178.683 176.600 -0.032 0.000 1.007 180 E CA 1.261 57.643 56.400 -0.029 0.000 0.816 180 E CB -0.109 29.574 29.700 -0.028 0.000 0.762 180 E HN 0.234 nan 8.360 nan 0.000 0.451 181 R N 0.856 121.335 120.500 -0.036 0.000 2.170 181 R HA -0.166 4.174 4.340 0.000 0.000 0.242 181 R C 1.828 178.105 176.300 -0.038 0.000 1.145 181 R CA 1.359 57.432 56.100 -0.044 0.000 0.984 181 R CB -0.195 30.075 30.300 -0.049 0.000 0.869 181 R HN 0.229 nan 8.270 nan 0.000 0.455 182 D N 0.741 121.123 120.400 -0.029 0.000 2.077 182 D HA -0.130 4.511 4.640 0.000 0.000 0.196 182 D C 1.318 177.606 176.300 -0.020 0.000 0.986 182 D CA 1.162 55.151 54.000 -0.020 0.000 0.829 182 D CB -0.388 40.405 40.800 -0.013 0.000 0.983 182 D HN 0.169 nan 8.370 nan 0.000 0.453 183 D N 0.275 120.662 120.400 -0.021 0.000 2.384 183 D HA -0.109 4.531 4.640 0.000 0.000 0.222 183 D C 1.885 178.170 176.300 -0.026 0.000 0.976 183 D CA 0.347 54.335 54.000 -0.021 0.000 0.915 183 D CB 0.453 41.241 40.800 -0.020 0.000 0.896 183 D HN 0.228 nan 8.370 nan 0.000 0.523 184 R N 0.833 121.314 120.500 -0.032 0.000 2.024 184 R HA -0.067 4.273 4.340 0.000 0.000 0.216 184 R C 1.353 177.626 176.300 -0.045 0.000 1.259 184 R CA 0.597 56.671 56.100 -0.043 0.000 1.001 184 R CB 0.025 30.293 30.300 -0.053 0.000 0.881 184 R HN -0.206 nan 8.270 nan 0.000 0.459 185 D N 0.441 120.812 120.400 -0.048 0.000 2.220 185 D HA -0.206 4.434 4.640 0.000 0.000 0.198 185 D C 1.927 178.208 176.300 -0.031 0.000 1.001 185 D CA 1.196 55.169 54.000 -0.046 0.000 0.875 185 D CB 0.099 40.876 40.800 -0.038 0.000 0.921 185 D HN 0.124 nan 8.370 nan 0.000 0.454 186 R N 0.100 120.586 120.500 -0.024 0.000 2.056 186 R HA 0.060 4.400 4.340 0.000 0.000 0.220 186 R C 1.807 178.093 176.300 -0.023 0.000 1.187 186 R CA 0.759 56.848 56.100 -0.018 0.000 0.932 186 R CB -1.245 29.047 30.300 -0.013 0.000 0.821 186 R HN 0.137 nan 8.270 nan 0.000 0.449 187 N N 1.193 119.879 118.700 -0.022 0.000 2.586 187 N HA -0.099 4.641 4.740 0.000 0.000 0.191 187 N C 1.456 176.951 175.510 -0.024 0.000 1.085 187 N CA 0.568 53.605 53.050 -0.021 0.000 0.921 187 N CB -0.270 38.206 38.487 -0.019 0.000 0.954 187 N HN 0.222 nan 8.380 nan 0.000 0.448 188 M N -0.479 119.102 119.600 -0.032 0.000 2.610 188 M HA -0.280 4.200 4.480 0.000 0.000 0.257 188 M C 1.368 177.650 176.300 -0.030 0.000 1.070 188 M CA 0.975 56.251 55.300 -0.039 0.000 1.047 188 M CB -0.409 32.160 32.600 -0.052 0.000 1.386 188 M HN 0.367 nan 8.290 nan 0.000 0.493 189 A N -1.702 121.105 122.820 -0.021 0.000 4.284 189 A HA -0.246 4.074 4.320 0.000 0.000 0.318 189 A C 0.450 178.026 177.584 -0.013 0.000 1.954 189 A CA 1.405 53.434 52.037 -0.013 0.000 0.810 189 A CB -1.418 17.579 19.000 -0.005 0.000 1.361 189 A HN 0.262 nan 8.150 nan 0.000 0.492 190 V N 0.081 119.989 119.914 -0.010 0.000 2.617 190 V HA 0.603 4.723 4.120 0.000 0.000 0.298 190 V C 1.243 177.327 176.094 -0.018 0.000 1.048 190 V CA 0.736 63.032 62.300 -0.006 0.000 0.964 190 V CB 0.774 32.603 31.823 0.009 0.000 1.004 190 V HN 2.641 nan 8.190 nan 0.000 0.466 191 A N 4.430 127.239 122.820 -0.017 0.000 2.914 191 A HA -0.097 4.224 4.320 0.000 0.000 0.280 191 A C -0.783 176.778 177.584 -0.038 0.000 1.447 191 A CA 0.532 52.552 52.037 -0.028 0.000 0.759 191 A CB -2.028 16.951 19.000 -0.035 0.000 1.034 191 A HN 0.723 nan 8.150 nan 0.000 0.529 192 P HA 0.067 nan 4.420 nan 0.000 0.203 192 P C 0.877 178.162 177.300 -0.025 0.000 0.968 192 P CA 1.906 64.984 63.100 -0.036 0.000 0.904 192 P CB 0.124 31.797 31.700 -0.044 0.000 0.646 193 L N -5.264 115.941 121.223 -0.030 0.000 1.033 193 L HA 0.067 4.407 4.340 0.000 0.000 0.503 193 L C -0.720 176.105 176.870 -0.075 0.000 0.795 193 L CA 0.120 54.977 54.840 0.028 0.000 1.853 193 L CB -1.002 41.107 42.059 0.082 0.000 1.323 193 L HN -0.238 nan 8.230 nan 0.000 0.377 194 V N 3.569 123.373 119.914 -0.183 0.000 2.614 194 V HA 0.388 4.508 4.120 0.000 0.000 0.291 194 V C -1.476 174.263 176.094 -0.591 0.000 1.049 194 V CA -0.826 61.286 62.300 -0.312 0.000 1.038 194 V CB 0.571 32.288 31.823 -0.177 0.000 0.980 194 V HN 0.267 nan 8.190 nan 0.000 0.481 195 P HA 0.154 nan 4.420 nan 0.000 0.269 195 P C -0.434 176.639 177.300 -0.378 0.000 1.215 195 P CA -0.205 62.342 63.100 -0.921 0.000 0.780 195 P CB 0.663 31.900 31.700 -0.772 0.000 0.898 196 A N 2.592 125.271 122.820 -0.235 0.000 2.546 196 A HA 0.295 4.616 4.320 0.000 0.000 0.243 196 A C 1.772 179.312 177.584 -0.073 0.000 1.063 196 A CA 0.307 52.285 52.037 -0.098 0.000 0.757 196 A CB -0.557 18.433 19.000 -0.016 0.000 0.991 196 A HN 0.631 nan 8.150 nan 0.000 0.503 197 A N 2.134 124.922 122.820 -0.053 0.000 2.266 197 A HA -0.141 4.179 4.320 0.000 0.000 0.219 197 A C 1.065 178.641 177.584 -0.013 0.000 1.178 197 A CA 1.928 53.944 52.037 -0.036 0.000 0.678 197 A CB -0.396 18.590 19.000 -0.023 0.000 0.789 197 A HN 0.948 nan 8.150 nan 0.000 0.486 198 D N -2.200 118.203 120.400 0.005 0.000 2.692 198 D HA 0.410 5.050 4.640 0.000 0.000 0.290 198 D C 0.003 176.341 176.300 0.062 0.000 1.455 198 D CA 0.371 54.393 54.000 0.037 0.000 0.796 198 D CB -0.455 40.380 40.800 0.058 0.000 1.131 198 D HN 0.257 nan 8.370 nan 0.000 0.467 199 A N 0.919 123.752 122.820 0.022 0.000 2.327 199 A HA 0.471 4.791 4.320 0.000 0.000 0.283 199 A C 0.013 177.586 177.584 -0.018 0.000 1.127 199 A CA -0.677 51.385 52.037 0.042 0.000 0.810 199 A CB 0.815 19.819 19.000 0.006 0.000 1.066 199 A HN 0.449 nan 8.150 nan 0.000 0.492 200 L N 4.344 125.509 121.223 -0.097 0.000 2.385 200 L HA 0.240 4.581 4.340 0.000 0.000 0.285 200 L C -0.512 176.302 176.870 -0.093 0.000 1.125 200 L CA -0.488 54.180 54.840 -0.288 0.000 0.890 200 L CB 0.154 41.706 42.059 -0.845 0.000 1.251 200 L HN 0.508 nan 8.230 nan 0.000 0.445 201 V N 6.686 126.588 119.914 -0.022 0.000 2.540 201 V HA -0.014 4.107 4.120 0.000 0.000 0.297 201 V C 0.280 176.379 176.094 0.008 0.000 1.024 201 V CA 0.352 62.702 62.300 0.082 0.000 1.105 201 V CB 0.978 32.842 31.823 0.069 0.000 0.938 201 V HN 0.588 nan 8.190 nan 0.000 0.482 202 L N 4.962 126.193 121.223 0.013 0.000 2.446 202 L HA 0.513 4.853 4.340 0.000 0.000 0.268 202 L C -0.251 176.589 176.870 -0.051 0.000 0.975 202 L CA -0.371 54.446 54.840 -0.039 0.000 0.848 202 L CB 1.492 43.516 42.059 -0.058 0.000 1.225 202 L HN 0.636 nan 8.230 nan 0.000 0.410 203 D N 1.451 121.828 120.400 -0.039 0.000 2.398 203 D HA 0.330 4.970 4.640 0.000 0.000 0.247 203 D C 0.305 176.575 176.300 -0.050 0.000 1.227 203 D CA 0.561 54.535 54.000 -0.044 0.000 0.980 203 D CB 1.811 42.597 40.800 -0.024 0.000 1.106 203 D HN 0.588 nan 8.370 nan 0.000 0.493 204 S N -1.791 113.881 115.700 -0.048 0.000 3.004 204 S HA 0.019 4.489 4.470 0.000 0.000 0.244 204 S C 1.063 175.643 174.600 -0.034 0.000 0.870 204 S CA 0.164 58.338 58.200 -0.044 0.000 1.267 204 S CB -0.417 62.750 63.200 -0.055 0.000 1.208 204 S HN 0.438 nan 8.310 nan 0.000 0.624 205 T N 2.210 116.749 114.554 -0.025 0.000 2.569 205 T HA -0.126 4.224 4.350 0.000 0.000 0.263 205 T C 1.952 176.642 174.700 -0.017 0.000 1.074 205 T CA 2.320 64.412 62.100 -0.013 0.000 1.176 205 T CB -1.564 67.304 68.868 -0.001 0.000 0.863 205 T HN 0.699 nan 8.240 nan 0.000 0.410 206 T N -0.108 114.436 114.554 -0.016 0.000 3.169 206 T HA 0.382 4.732 4.350 0.000 0.000 0.250 206 T C 0.560 175.246 174.700 -0.023 0.000 1.111 206 T CA -0.243 61.845 62.100 -0.020 0.000 1.010 206 T CB -0.645 68.214 68.868 -0.015 0.000 0.984 206 T HN 0.205 nan 8.240 nan 0.000 0.537 207 L N 2.475 123.683 121.223 -0.025 0.000 2.399 207 L HA 0.476 4.817 4.340 0.000 0.000 0.266 207 L C 0.829 177.682 176.870 -0.029 0.000 1.114 207 L CA -0.855 53.969 54.840 -0.026 0.000 0.804 207 L CB 1.350 43.392 42.059 -0.029 0.000 1.146 207 L HN 0.352 nan 8.230 nan 0.000 0.451 208 S N 0.839 116.523 115.700 -0.027 0.000 2.646 208 S HA 0.286 4.756 4.470 0.000 0.000 0.276 208 S C 0.876 175.460 174.600 -0.027 0.000 1.222 208 S CA -0.763 57.421 58.200 -0.027 0.000 1.014 208 S CB 1.222 64.407 63.200 -0.024 0.000 0.991 208 S HN 0.411 nan 8.310 nan 0.000 0.533 209 I N 0.795 121.349 120.570 -0.027 0.000 2.394 209 I HA -0.030 4.141 4.170 0.000 0.000 0.251 209 I C 2.249 178.352 176.117 -0.024 0.000 1.136 209 I CA 0.999 62.283 61.300 -0.027 0.000 1.425 209 I CB -1.041 36.944 38.000 -0.025 0.000 1.079 209 I HN 0.619 nan 8.210 nan 0.000 0.425 210 E N 1.203 121.390 120.200 -0.021 0.000 2.204 210 E HA -0.198 4.153 4.350 0.000 0.000 0.194 210 E C 2.045 178.634 176.600 -0.019 0.000 0.989 210 E CA 1.024 57.413 56.400 -0.019 0.000 0.824 210 E CB -0.308 29.382 29.700 -0.017 0.000 0.756 210 E HN 0.702 nan 8.360 nan 0.000 0.477 211 Q N 0.232 120.020 119.800 -0.020 0.000 2.250 211 Q HA 0.005 4.346 4.340 0.000 0.000 0.200 211 Q C 2.397 178.385 176.000 -0.021 0.000 0.941 211 Q CA 0.460 56.252 55.803 -0.019 0.000 0.872 211 Q CB 0.271 28.997 28.738 -0.020 0.000 0.965 211 Q HN 0.072 nan 8.270 nan 0.000 0.480 212 V N 1.408 121.307 119.914 -0.025 0.000 2.295 212 V HA -0.278 3.843 4.120 0.000 0.000 0.246 212 V C 2.171 178.251 176.094 -0.023 0.000 1.049 212 V CA 1.590 63.873 62.300 -0.027 0.000 1.024 212 V CB -0.470 31.332 31.823 -0.035 0.000 0.648 212 V HN 0.319 nan 8.190 nan 0.000 0.447 213 I N -0.024 120.531 120.570 -0.024 0.000 2.052 213 I HA -0.326 3.844 4.170 0.000 0.000 0.235 213 I C 2.572 178.677 176.117 -0.021 0.000 1.046 213 I CA 2.216 63.501 61.300 -0.025 0.000 1.308 213 I CB -0.510 37.475 38.000 -0.025 0.000 1.031 213 I HN 0.386 nan 8.210 nan 0.000 0.395 214 E N 1.598 121.787 120.200 -0.019 0.000 2.063 214 E HA -0.314 4.037 4.350 0.000 0.000 0.221 214 E C 1.975 178.570 176.600 -0.008 0.000 1.052 214 E CA 2.258 58.650 56.400 -0.015 0.000 0.891 214 E CB -0.148 29.543 29.700 -0.014 0.000 0.792 214 E HN 0.216 nan 8.360 nan 0.000 0.482 215 K N -0.055 120.341 120.400 -0.007 0.000 1.974 215 K HA -0.332 3.988 4.320 0.000 0.000 0.232 215 K C 2.066 178.679 176.600 0.021 0.000 1.027 215 K CA 1.536 57.824 56.287 0.002 0.000 1.049 215 K CB -0.820 31.674 32.500 -0.011 0.000 0.732 215 K HN 0.332 nan 8.250 nan 0.000 0.452 216 A N 1.409 124.240 122.820 0.019 0.000 1.900 216 A HA -0.328 3.992 4.320 0.000 0.000 0.250 216 A C 2.195 179.811 177.584 0.054 0.000 2.132 216 A CA 2.724 54.789 52.037 0.046 0.000 0.861 216 A CB -1.497 17.509 19.000 0.010 0.000 0.830 216 A HN 0.412 nan 8.150 nan 0.000 0.499 217 L N -0.938 120.282 121.223 -0.005 0.000 2.064 217 L HA -0.388 3.952 4.340 0.000 0.000 0.216 217 L C 3.005 179.865 176.870 -0.017 0.000 1.077 217 L CA 2.262 57.078 54.840 -0.041 0.000 0.766 217 L CB -0.713 41.313 42.059 -0.054 0.000 0.890 217 L HN 0.621 nan 8.230 nan 0.000 0.435 218 Q N -1.210 118.601 119.800 0.018 0.000 2.062 218 Q HA -0.312 4.029 4.340 0.000 0.000 0.209 218 Q C 2.127 178.172 176.000 0.075 0.000 0.996 218 Q CA 2.475 58.298 55.803 0.035 0.000 0.859 218 Q CB -0.513 28.251 28.738 0.044 0.000 0.920 218 Q HN 0.588 nan 8.270 nan 0.000 0.415 219 Y N 0.940 121.220 120.300 -0.034 0.000 2.274 219 Y HA -0.256 4.295 4.550 0.000 0.000 0.290 219 Y C 2.014 177.891 175.900 -0.038 0.000 1.145 219 Y CA 0.581 58.664 58.100 -0.027 0.000 1.203 219 Y CB -0.121 38.328 38.460 -0.018 0.000 0.984 219 Y HN 0.178 nan 8.280 nan 0.000 0.533 220 A N 1.864 124.611 122.820 -0.122 0.000 2.546 220 A HA -0.285 4.035 4.320 0.000 0.000 0.190 220 A C 2.163 179.603 177.584 -0.239 0.000 1.102 220 A CA 2.155 54.051 52.037 -0.236 0.000 0.909 220 A CB -1.039 17.844 19.000 -0.194 0.000 0.818 220 A HN 0.553 nan 8.150 nan 0.000 0.557 221 R N -0.704 119.691 120.500 -0.174 0.000 2.204 221 R HA -0.238 4.102 4.340 0.000 0.000 0.253 221 R C 1.908 178.143 176.300 -0.108 0.000 1.172 221 R CA 1.595 57.618 56.100 -0.127 0.000 0.994 221 R CB -0.955 29.290 30.300 -0.092 0.000 0.874 221 R HN 0.644 nan 8.270 nan 0.000 0.462 222 Q N 1.347 121.080 119.800 -0.112 0.000 1.935 222 Q HA -0.071 4.269 4.340 0.000 0.000 0.212 222 Q C 1.052 176.989 176.000 -0.105 0.000 1.008 222 Q CA 1.543 57.298 55.803 -0.080 0.000 0.868 222 Q CB -0.157 28.555 28.738 -0.042 0.000 0.946 222 Q HN 0.356 nan 8.270 nan 0.000 0.418 223 K N 0.000 120.280 120.400 -0.200 0.000 2.780 223 K HA 0.000 4.320 4.320 0.000 0.000 0.191 223 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 223 K CB 0.000 32.340 32.500 -0.267 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543