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 2f6k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKIDFHTHYL PTSYVEALKR HVPGDPDGWP TPEWTPQLTL NFXRDNDISY DATA SEQUENCE SILSLSSPHV NFGDKAETIR LVEAANDDGK SLAQQYPDQL GYLASLPIPY DATA SEQUENCE ELDAVKTVQQ ALDQDGALGV TVPTNSRGLY FGSPVLERVY QELDARQAIV DATA SEQUENCE ALHPNEPAIL PKNVDIDLPV PLLGFFXDTT XTFINXLKYH FFEKYPNIKV DATA SEQUENCE IIPHAGAFLG IVDDRIAQYA QKVYQVDVYD VXHHVYFDVA GAVLPRQLPT DATA SEQUENCE LXSLAQPEHL LYGSDIPYTP LDGSRQLGHA LATTDLLTNE QKQAIFYDNA DATA SEQUENCE HRLLTE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 2 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 3 K N 0.889 121.309 120.400 0.035 0.000 2.221 3 K HA 0.735 5.055 4.320 -0.000 0.000 0.243 3 K C -1.041 175.774 176.600 0.359 0.000 0.968 3 K CA -0.714 55.687 56.287 0.190 0.000 0.846 3 K CB 1.509 33.958 32.500 -0.085 0.000 1.141 3 K HN 0.445 nan 8.250 nan 0.000 0.434 4 I N 1.221 122.058 120.570 0.445 0.000 2.389 4 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 4 I C -0.817 175.576 176.117 0.460 0.000 0.999 4 I CA -0.708 60.827 61.300 0.391 0.000 1.129 4 I CB 1.657 39.828 38.000 0.286 0.000 1.288 4 I HN 0.524 nan 8.210 nan 0.000 0.444 5 D N 5.760 126.361 120.400 0.335 0.000 2.347 5 D HA 0.181 4.821 4.640 -0.000 0.000 0.235 5 D C 0.010 176.352 176.300 0.070 0.000 1.149 5 D CA 0.057 54.223 54.000 0.278 0.000 0.850 5 D CB 0.822 41.765 40.800 0.239 0.000 1.061 5 D HN 0.349 nan 8.370 nan 0.000 0.487 6 F N 1.954 121.945 119.950 0.069 0.000 2.693 6 F HA 0.130 4.657 4.527 -0.000 0.000 0.303 6 F C 0.609 176.393 175.800 -0.027 0.000 1.097 6 F CA -0.068 57.940 58.000 0.014 0.000 1.330 6 F CB 0.352 39.363 39.000 0.017 0.000 1.067 6 F HN 0.478 nan 8.300 nan 0.000 0.565 7 H N -0.151 118.901 119.070 -0.030 0.000 2.852 7 H HA 0.285 4.841 4.556 -0.000 0.000 0.274 7 H C -0.970 174.185 175.328 -0.288 0.000 1.321 7 H CA -0.235 55.717 56.048 -0.160 0.000 1.582 7 H CB 0.645 30.308 29.762 -0.166 0.000 1.699 7 H HN -0.030 nan 8.280 nan 0.000 0.546 8 T N 3.057 117.494 114.554 -0.196 0.000 2.923 8 T HA 0.329 4.679 4.350 -0.000 0.000 0.311 8 T C -1.464 173.040 174.700 -0.327 0.000 1.183 8 T CA -0.671 61.303 62.100 -0.210 0.000 1.020 8 T CB 1.215 70.063 68.868 -0.033 0.000 1.165 8 T HN 0.583 nan 8.240 nan 0.000 0.482 9 H N 1.842 120.978 119.070 0.111 0.000 2.797 9 H HA 0.590 5.146 4.556 -0.000 0.000 0.362 9 H C -0.948 174.234 175.328 -0.244 0.000 1.183 9 H CA -0.402 55.657 56.048 0.018 0.000 1.197 9 H CB 1.637 31.443 29.762 0.074 0.000 1.835 9 H HN 0.818 nan 8.280 nan 0.000 0.567 10 Y N -0.759 119.207 120.300 -0.556 0.000 2.581 10 Y HA 0.628 5.178 4.550 -0.000 0.000 0.345 10 Y C -1.785 173.569 175.900 -0.911 0.000 1.036 10 Y CA -1.358 55.839 58.100 -1.506 0.000 1.042 10 Y CB 1.287 38.980 38.460 -1.278 0.000 1.289 10 Y HN 0.212 nan 8.280 nan 0.000 0.471 11 L N 3.590 124.269 121.223 -0.907 0.000 2.427 11 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 11 L C -2.640 174.255 176.870 0.042 0.000 0.989 11 L CA -1.610 53.073 54.840 -0.261 0.000 0.865 11 L CB 1.484 43.588 42.059 0.074 0.000 1.209 11 L HN 0.503 nan 8.230 nan 0.000 0.430 12 P HA 0.114 nan 4.420 nan 0.000 0.267 12 P C 0.972 178.387 177.300 0.192 0.000 1.200 12 P CA -0.112 63.075 63.100 0.146 0.000 0.772 12 P CB 0.629 32.377 31.700 0.079 0.000 0.855 13 T N -1.589 113.070 114.554 0.175 0.000 2.788 13 T HA -0.193 4.156 4.350 -0.000 0.000 0.268 13 T C 1.735 176.498 174.700 0.106 0.000 1.044 13 T CA 1.722 63.902 62.100 0.134 0.000 1.139 13 T CB -1.202 67.729 68.868 0.106 0.000 0.867 13 T HN 0.451 nan 8.240 nan 0.000 0.454 14 S N 0.693 116.461 115.700 0.112 0.000 2.399 14 S HA -0.142 4.327 4.470 -0.000 0.000 0.231 14 S C 1.916 176.593 174.600 0.128 0.000 1.022 14 S CA 0.817 59.075 58.200 0.097 0.000 0.983 14 S CB -1.033 62.226 63.200 0.098 0.000 0.803 14 S HN 0.610 nan 8.310 nan 0.000 0.480 15 Y N 2.525 122.841 120.300 0.026 0.000 2.200 15 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 15 Y C 2.296 178.217 175.900 0.035 0.000 1.137 15 Y CA 1.105 59.223 58.100 0.030 0.000 1.163 15 Y CB -0.609 37.828 38.460 -0.038 0.000 0.988 15 Y HN 0.126 nan 8.280 nan 0.000 0.518 16 V N 0.959 120.872 119.914 -0.001 0.000 2.343 16 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 16 V C 2.114 178.135 176.094 -0.121 0.000 1.051 16 V CA 2.374 64.623 62.300 -0.085 0.000 1.036 16 V CB -0.596 31.247 31.823 0.034 0.000 0.654 16 V HN 0.448 nan 8.190 nan 0.000 0.451 17 E N 0.423 120.580 120.200 -0.072 0.000 2.150 17 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 17 E C 2.287 178.781 176.600 -0.177 0.000 0.985 17 E CA 1.191 57.532 56.400 -0.099 0.000 0.814 17 E CB -0.291 29.376 29.700 -0.056 0.000 0.752 17 E HN 0.612 nan 8.360 nan 0.000 0.466 18 A N 1.347 124.066 122.820 -0.169 0.000 1.930 18 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 18 A C 2.193 179.521 177.584 -0.426 0.000 1.175 18 A CA 0.784 52.673 52.037 -0.246 0.000 0.627 18 A CB -0.457 18.544 19.000 0.002 0.000 0.815 18 A HN 0.107 nan 8.150 nan 0.000 0.443 19 L N -0.712 120.296 121.223 -0.358 0.000 2.027 19 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 19 L C 2.568 179.293 176.870 -0.241 0.000 1.074 19 L CA 1.630 56.286 54.840 -0.306 0.000 0.745 19 L CB -0.431 41.453 42.059 -0.292 0.000 0.898 19 L HN 0.346 nan 8.230 nan 0.000 0.433 20 K N -0.218 120.056 120.400 -0.211 0.000 2.057 20 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 20 K C 2.247 178.715 176.600 -0.220 0.000 1.049 20 K CA 1.238 57.425 56.287 -0.168 0.000 0.931 20 K CB -0.162 32.260 32.500 -0.130 0.000 0.714 20 K HN 0.166 nan 8.250 nan 0.000 0.440 21 R N 0.125 120.425 120.500 -0.333 0.000 2.090 21 R HA -0.106 4.234 4.340 -0.000 0.000 0.228 21 R C 1.656 177.625 176.300 -0.551 0.000 1.110 21 R CA 1.304 57.127 56.100 -0.460 0.000 0.973 21 R CB 0.119 30.053 30.300 -0.610 0.000 0.869 21 R HN 0.320 nan 8.270 nan 0.000 0.440 22 H N -1.634 117.215 119.070 -0.367 0.000 2.729 22 H HA 0.230 4.786 4.556 -0.000 0.000 0.263 22 H C -0.258 174.940 175.328 -0.217 0.000 0.961 22 H CA 0.184 56.008 56.048 -0.374 0.000 1.217 22 H CB 0.870 30.152 29.762 -0.799 0.000 1.447 22 H HN -0.062 nan 8.280 nan 0.000 0.496 23 V N 5.569 125.429 119.914 -0.089 0.000 2.357 23 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 23 V C -2.037 174.046 176.094 -0.018 0.000 1.018 23 V CA -1.593 60.702 62.300 -0.008 0.000 0.841 23 V CB 2.075 33.914 31.823 0.026 0.000 0.991 23 V HN 0.091 nan 8.190 nan 0.000 0.437 24 P HA 0.423 nan 4.420 nan 0.000 0.280 24 P C 0.454 177.758 177.300 0.007 0.000 1.244 24 P CA 0.838 63.935 63.100 -0.004 0.000 0.784 24 P CB 1.413 33.116 31.700 0.005 0.000 0.913 25 G N 3.869 112.668 108.800 -0.002 0.000 2.562 25 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.250 25 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.250 25 G C -1.036 173.873 174.900 0.015 0.000 1.269 25 G CA -0.460 44.643 45.100 0.005 0.000 0.919 25 G HN 0.584 nan 8.290 nan 0.000 0.574 26 D N 2.408 122.826 120.400 0.029 0.000 2.295 26 D HA 0.490 5.130 4.640 -0.000 0.000 0.248 26 D C -2.121 174.237 176.300 0.098 0.000 1.154 26 D CA -0.766 53.267 54.000 0.056 0.000 0.857 26 D CB 1.044 41.871 40.800 0.046 0.000 1.117 26 D HN 0.138 nan 8.370 nan 0.000 0.468 27 P HA -0.023 nan 4.420 nan 0.000 0.262 27 P C -0.005 177.410 177.300 0.191 0.000 1.182 27 P CA 0.268 63.459 63.100 0.151 0.000 0.761 27 P CB 0.426 32.223 31.700 0.162 0.000 0.795 28 D N 2.476 122.970 120.400 0.157 0.000 2.983 28 D HA -0.191 4.449 4.640 -0.000 0.000 0.225 28 D C 1.050 177.424 176.300 0.123 0.000 1.174 28 D CA 1.860 55.935 54.000 0.125 0.000 0.831 28 D CB -1.661 39.207 40.800 0.114 0.000 1.104 28 D HN 0.817 nan 8.370 nan 0.000 0.421 29 G N -0.450 108.429 108.800 0.132 0.000 2.179 29 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 29 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 29 G C -0.153 174.862 174.900 0.192 0.000 1.010 29 G CA 0.554 45.725 45.100 0.118 0.000 0.736 29 G HN 0.441 nan 8.290 nan 0.000 0.513 30 W N 1.549 122.856 121.300 0.012 0.000 2.715 30 W HA 0.492 5.152 4.660 -0.000 0.000 0.331 30 W C -2.470 174.086 176.519 0.062 0.000 1.031 30 W CA -2.411 54.954 57.345 0.034 0.000 1.237 30 W CB 2.126 31.616 29.460 0.050 0.000 1.378 30 W HN 0.065 nan 8.180 nan 0.000 0.454 31 P HA -0.040 nan 4.420 nan 0.000 0.263 31 P C 0.168 177.531 177.300 0.104 0.000 1.195 31 P CA 0.652 63.751 63.100 -0.002 0.000 0.762 31 P CB 0.727 32.353 31.700 -0.123 0.000 0.799 32 T N 7.065 121.685 114.554 0.110 0.000 2.871 32 T HA 0.131 4.480 4.350 -0.000 0.000 0.296 32 T C -1.437 173.265 174.700 0.003 0.000 0.998 32 T CA -0.271 61.885 62.100 0.093 0.000 1.162 32 T CB -0.607 68.300 68.868 0.065 0.000 0.947 32 T HN 0.452 nan 8.240 nan 0.000 0.536 33 P HA 0.301 nan 4.420 nan 0.000 0.281 33 P C -0.327 176.964 177.300 -0.015 0.000 1.249 33 P CA -0.645 62.399 63.100 -0.093 0.000 0.810 33 P CB 1.071 32.638 31.700 -0.223 0.000 1.008 34 E N 0.713 120.935 120.200 0.037 0.000 2.343 34 E HA 0.351 4.701 4.350 -0.000 0.000 0.269 34 E C -0.968 175.749 176.600 0.196 0.000 1.047 34 E CA -0.078 56.377 56.400 0.091 0.000 0.874 34 E CB 0.929 30.657 29.700 0.048 0.000 1.033 34 E HN 0.481 nan 8.360 nan 0.000 0.409 35 W N 1.250 122.549 121.300 -0.003 0.000 3.419 35 W HA 0.282 4.942 4.660 -0.000 0.000 0.298 35 W C -1.498 175.043 176.519 0.035 0.000 1.260 35 W CA -0.254 57.100 57.345 0.016 0.000 1.199 35 W CB 1.398 30.876 29.460 0.031 0.000 1.349 35 W HN 0.583 nan 8.180 nan 0.000 0.557 36 T N 1.298 115.121 114.554 -1.217 0.000 2.843 36 T HA 0.478 4.828 4.350 -0.000 0.000 0.302 36 T C -2.755 170.810 174.700 -1.891 0.000 1.232 36 T CA -1.576 59.783 62.100 -1.235 0.000 1.009 36 T CB 2.352 70.909 68.868 -0.518 0.000 1.254 36 T HN 0.124 nan 8.240 nan 0.000 0.504 37 P HA -0.059 nan 4.420 nan 0.000 0.218 37 P C 1.677 178.694 177.300 -0.471 0.000 1.149 37 P CA 0.913 63.607 63.100 -0.676 0.000 0.817 37 P CB 0.097 31.615 31.700 -0.303 0.000 0.785 38 Q N -0.947 118.611 119.800 -0.403 0.000 2.170 38 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 38 Q C 2.078 177.961 176.000 -0.196 0.000 0.976 38 Q CA 1.003 56.656 55.803 -0.249 0.000 0.858 38 Q CB -1.181 27.454 28.738 -0.171 0.000 0.907 38 Q HN 0.271 nan 8.270 nan 0.000 0.433 39 L N 0.422 121.479 121.223 -0.277 0.000 2.027 39 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 39 L C 2.081 178.953 176.870 0.002 0.000 1.074 39 L CA 1.866 56.625 54.840 -0.135 0.000 0.745 39 L CB -0.859 41.090 42.059 -0.184 0.000 0.898 39 L HN 0.104 nan 8.230 nan 0.000 0.433 40 T N -0.154 114.404 114.554 0.006 0.000 2.708 40 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 40 T C 1.957 176.742 174.700 0.141 0.000 1.037 40 T CA 1.871 64.079 62.100 0.180 0.000 1.146 40 T CB -0.366 68.679 68.868 0.295 0.000 0.865 40 T HN 0.266 nan 8.240 nan 0.000 0.435 41 L N 1.031 122.250 121.223 -0.008 0.000 2.042 41 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 41 L C 2.582 179.464 176.870 0.021 0.000 1.076 41 L CA 1.378 56.193 54.840 -0.041 0.000 0.749 41 L CB -0.557 41.392 42.059 -0.182 0.000 0.893 41 L HN 0.271 nan 8.230 nan 0.000 0.432 42 N N -0.467 118.250 118.700 0.028 0.000 2.244 42 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 42 N C 0.741 176.309 175.510 0.098 0.000 1.016 42 N CA 0.351 53.428 53.050 0.044 0.000 0.866 42 N CB -0.046 38.461 38.487 0.033 0.000 0.980 42 N HN 0.120 nan 8.380 nan 0.000 0.430 46 D N 1.296 121.621 120.400 -0.125 0.000 2.348 46 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 46 D C 0.418 176.577 176.300 -0.234 0.000 0.970 46 D CA 0.941 54.851 54.000 -0.150 0.000 0.889 46 D CB 0.041 40.770 40.800 -0.119 0.000 0.912 46 D HN 0.222 nan 8.370 nan 0.000 0.524 47 N N 0.654 119.155 118.700 -0.332 0.000 2.299 47 N HA -0.026 4.714 4.740 -0.000 0.000 0.246 47 N C -0.596 174.760 175.510 -0.257 0.000 1.254 47 N CA -0.070 52.768 53.050 -0.352 0.000 0.879 47 N CB 1.281 39.382 38.487 -0.642 0.000 1.214 47 N HN -0.116 nan 8.380 nan 0.000 0.510 48 D N 1.198 121.485 120.400 -0.188 0.000 2.689 48 D HA -0.180 4.460 4.640 -0.000 0.000 0.237 48 D C -0.845 175.380 176.300 -0.125 0.000 1.148 48 D CA 0.653 54.559 54.000 -0.156 0.000 0.656 48 D CB -1.295 39.386 40.800 -0.197 0.000 1.050 48 D HN 0.412 nan 8.370 nan 0.000 0.426 49 I N 0.681 121.215 120.570 -0.060 0.000 2.330 49 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 49 I C 1.529 177.700 176.117 0.091 0.000 1.001 49 I CA -0.191 61.139 61.300 0.048 0.000 1.193 49 I CB 1.635 39.707 38.000 0.120 0.000 1.345 49 I HN 0.130 nan 8.210 nan 0.000 0.461 50 S N 5.458 121.248 115.700 0.149 0.000 2.503 50 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 50 S C 0.001 174.779 174.600 0.297 0.000 0.999 50 S CA 0.220 58.529 58.200 0.181 0.000 0.914 50 S CB 0.148 63.452 63.200 0.172 0.000 0.782 50 S HN 0.585 nan 8.310 nan 0.000 0.520 51 Y N 1.019 121.392 120.300 0.122 0.000 2.442 51 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 51 Y C -1.443 174.497 175.900 0.066 0.000 1.100 51 Y CA -0.946 57.206 58.100 0.087 0.000 1.034 51 Y CB 1.907 40.414 38.460 0.079 0.000 1.285 51 Y HN 0.055 nan 8.280 nan 0.000 0.440 52 S N 5.833 121.281 115.700 -0.421 0.000 2.502 52 S HA 0.574 5.044 4.470 -0.000 0.000 0.304 52 S C -1.225 173.046 174.600 -0.547 0.000 1.097 52 S CA -0.524 57.489 58.200 -0.312 0.000 1.045 52 S CB 1.083 64.213 63.200 -0.117 0.000 1.019 52 S HN 0.448 nan 8.310 nan 0.000 0.481 53 I N 3.502 123.801 120.570 -0.452 0.000 2.282 53 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 53 I C -0.111 175.862 176.117 -0.240 0.000 1.090 53 I CA -0.025 61.011 61.300 -0.440 0.000 1.231 53 I CB 0.021 37.605 38.000 -0.693 0.000 1.434 53 I HN 0.475 nan 8.210 nan 0.000 0.487 54 L N 5.407 126.525 121.223 -0.176 0.000 2.461 54 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 54 L C 0.601 177.504 176.870 0.054 0.000 1.197 54 L CA 0.160 54.948 54.840 -0.087 0.000 0.836 54 L CB 0.491 42.396 42.059 -0.256 0.000 1.105 54 L HN 0.758 nan 8.230 nan 0.000 0.477 55 S N 2.271 118.112 115.700 0.235 0.000 2.550 55 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 55 S C -1.087 173.658 174.600 0.242 0.000 1.145 55 S CA -0.994 57.371 58.200 0.276 0.000 0.852 55 S CB 1.619 64.870 63.200 0.084 0.000 1.119 55 S HN 0.396 nan 8.310 nan 0.000 0.465 56 L N 2.514 123.686 121.223 -0.086 0.000 2.331 56 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 56 L C 0.645 177.127 176.870 -0.646 0.000 1.106 56 L CA 0.572 55.077 54.840 -0.559 0.000 0.824 56 L CB 1.284 42.975 42.059 -0.614 0.000 1.142 56 L HN 0.972 nan 8.230 nan 0.000 0.443 57 S N 2.294 117.413 115.700 -0.968 0.000 2.632 57 S HA 0.579 5.049 4.470 -0.000 0.000 0.267 57 S C 0.098 174.187 174.600 -0.852 0.000 1.193 57 S CA -0.123 57.211 58.200 -1.442 0.000 1.003 57 S CB 0.610 62.657 63.200 -1.922 0.000 1.073 57 S HN 0.893 nan 8.310 nan 0.000 0.553 58 S N 0.995 116.238 115.700 -0.763 0.000 2.687 58 S HA 0.638 5.107 4.470 -0.000 0.000 0.283 58 S C -2.940 171.649 174.600 -0.017 0.000 1.170 58 S CA -1.277 56.765 58.200 -0.263 0.000 1.008 58 S CB 0.536 63.629 63.200 -0.178 0.000 1.026 58 S HN 0.532 nan 8.310 nan 0.000 0.541 59 P HA 0.156 nan 4.420 nan 0.000 0.271 59 P C -0.145 177.213 177.300 0.096 0.000 1.218 59 P CA -0.163 63.009 63.100 0.121 0.000 0.780 59 P CB 0.182 31.990 31.700 0.179 0.000 0.901 60 H N 1.510 120.512 119.070 -0.114 0.000 2.757 60 H HA 0.066 4.622 4.556 -0.000 0.000 0.370 60 H C 0.302 175.467 175.328 -0.273 0.000 1.172 60 H CA -0.376 55.561 56.048 -0.184 0.000 1.426 60 H CB 0.910 30.542 29.762 -0.216 0.000 1.438 60 H HN 0.176 nan 8.280 nan 0.000 0.612 61 V N 2.343 121.729 119.914 -0.879 0.000 3.099 61 V HA 0.121 4.241 4.120 -0.000 0.000 0.387 61 V C 0.327 175.851 176.094 -0.949 0.000 1.358 61 V CA -0.044 61.770 62.300 -0.810 0.000 1.528 61 V CB -1.337 30.294 31.823 -0.320 0.000 1.342 61 V HN 0.585 nan 8.190 nan 0.000 0.513 62 N N 0.675 118.805 118.700 -0.951 0.000 2.621 62 N HA 0.415 5.155 4.740 -0.000 0.000 0.237 62 N C -0.420 174.727 175.510 -0.606 0.000 0.997 62 N CA -0.688 52.043 53.050 -0.532 0.000 0.918 62 N CB 0.768 39.129 38.487 -0.209 0.000 1.122 62 N HN 0.380 nan 8.380 nan 0.000 0.510 63 F N 1.706 121.585 119.950 -0.118 0.000 2.639 63 F HA 0.402 4.929 4.527 -0.000 0.000 0.302 63 F C 1.775 177.465 175.800 -0.183 0.000 1.097 63 F CA -0.051 57.815 58.000 -0.224 0.000 1.294 63 F CB 0.818 39.489 39.000 -0.549 0.000 1.027 63 F HN 0.686 nan 8.300 nan 0.000 0.550 64 G N -0.211 108.606 108.800 0.029 0.000 2.195 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 64 G C -0.236 174.708 174.900 0.073 0.000 0.990 64 G CA -0.030 45.099 45.100 0.050 0.000 0.639 64 G HN 0.314 nan 8.290 nan 0.000 0.514 65 D N 0.451 120.895 120.400 0.073 0.000 2.441 65 D HA 0.397 5.037 4.640 -0.000 0.000 0.231 65 D C 1.237 177.573 176.300 0.060 0.000 1.073 65 D CA -0.465 53.573 54.000 0.062 0.000 0.850 65 D CB 1.257 42.092 40.800 0.059 0.000 1.062 65 D HN 0.194 nan 8.370 nan 0.000 0.524 66 K N 2.902 123.297 120.400 -0.007 0.000 2.009 66 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 66 K C 1.710 178.186 176.600 -0.206 0.000 1.049 66 K CA 1.595 57.721 56.287 -0.269 0.000 0.929 66 K CB 0.015 32.146 32.500 -0.615 0.000 0.714 66 K HN 0.412 nan 8.250 nan 0.000 0.440 67 A N 1.319 124.061 122.820 -0.130 0.000 1.908 67 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 67 A C 2.059 179.631 177.584 -0.020 0.000 1.181 67 A CA 2.020 54.011 52.037 -0.077 0.000 0.627 67 A CB -0.673 18.300 19.000 -0.046 0.000 0.818 67 A HN 0.649 nan 8.150 nan 0.000 0.445 68 E N -0.893 119.320 120.200 0.021 0.000 2.072 68 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 68 E C 1.965 178.611 176.600 0.078 0.000 0.985 68 E CA 1.579 58.023 56.400 0.075 0.000 0.801 68 E CB -0.165 29.615 29.700 0.133 0.000 0.750 68 E HN 0.554 nan 8.360 nan 0.000 0.452 69 T N 1.360 115.950 114.554 0.060 0.000 2.708 69 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 69 T C 1.886 176.604 174.700 0.030 0.000 1.037 69 T CA 1.323 63.446 62.100 0.039 0.000 1.146 69 T CB -0.162 68.782 68.868 0.126 0.000 0.865 69 T HN 0.203 nan 8.240 nan 0.000 0.435 70 I N 0.411 120.990 120.570 0.015 0.000 2.394 70 I HA -0.123 4.047 4.170 -0.000 0.000 0.251 70 I C 2.787 178.914 176.117 0.017 0.000 1.136 70 I CA 1.072 62.377 61.300 0.009 0.000 1.425 70 I CB -0.300 37.678 38.000 -0.038 0.000 1.079 70 I HN 0.133 nan 8.210 nan 0.000 0.425 71 R N 1.130 121.643 120.500 0.022 0.000 2.073 71 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 71 R C 2.337 178.666 176.300 0.048 0.000 1.120 71 R CA 1.060 57.180 56.100 0.033 0.000 0.967 71 R CB -0.022 30.300 30.300 0.038 0.000 0.862 71 R HN 0.286 nan 8.270 nan 0.000 0.436 72 L N 0.097 121.357 121.223 0.061 0.000 2.056 72 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 72 L C 2.377 179.270 176.870 0.037 0.000 1.078 72 L CA 0.858 55.744 54.840 0.077 0.000 0.749 72 L CB -0.316 41.817 42.059 0.123 0.000 0.901 72 L HN 0.079 nan 8.230 nan 0.000 0.433 73 V N -0.020 119.902 119.914 0.014 0.000 2.295 73 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 73 V C 2.369 178.485 176.094 0.038 0.000 1.049 73 V CA 1.835 64.141 62.300 0.010 0.000 1.024 73 V CB -0.468 31.368 31.823 0.022 0.000 0.648 73 V HN 0.471 nan 8.190 nan 0.000 0.447 74 E N 0.258 120.483 120.200 0.041 0.000 2.110 74 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 74 E C 2.286 178.914 176.600 0.047 0.000 0.988 74 E CA 1.268 57.695 56.400 0.045 0.000 0.804 74 E CB -0.309 29.412 29.700 0.036 0.000 0.745 74 E HN 0.611 nan 8.360 nan 0.000 0.458 75 A N 1.370 124.219 122.820 0.048 0.000 1.969 75 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 75 A C 2.340 179.963 177.584 0.065 0.000 1.169 75 A CA 1.424 53.494 52.037 0.055 0.000 0.635 75 A CB -0.370 18.669 19.000 0.065 0.000 0.810 75 A HN 0.276 nan 8.150 nan 0.000 0.445 76 A N 0.200 123.053 122.820 0.055 0.000 1.929 76 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 76 A C 1.866 179.538 177.584 0.146 0.000 1.176 76 A CA 1.539 53.620 52.037 0.074 0.000 0.628 76 A CB -0.461 18.506 19.000 -0.055 0.000 0.816 76 A HN 0.504 nan 8.150 nan 0.000 0.444 77 N N 0.666 119.430 118.700 0.108 0.000 2.270 77 N HA -0.092 4.647 4.740 -0.000 0.000 0.181 77 N C 0.956 176.438 175.510 -0.046 0.000 1.016 77 N CA 1.269 54.391 53.050 0.120 0.000 0.870 77 N CB -0.346 38.253 38.487 0.187 0.000 0.979 77 N HN 0.427 nan 8.380 nan 0.000 0.431 78 D N 1.009 121.402 120.400 -0.011 0.000 2.117 78 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 78 D C 1.086 177.326 176.300 -0.099 0.000 0.982 78 D CA 0.970 54.945 54.000 -0.043 0.000 0.828 78 D CB -0.209 40.594 40.800 0.005 0.000 0.967 78 D HN 0.195 nan 8.370 nan 0.000 0.464 79 D N 0.121 120.496 120.400 -0.043 0.000 2.097 79 D HA -0.084 4.555 4.640 -0.000 0.000 0.195 79 D C 2.157 178.312 176.300 -0.243 0.000 0.989 79 D CA 1.395 55.381 54.000 -0.023 0.000 0.827 79 D CB -0.619 40.280 40.800 0.164 0.000 0.966 79 D HN 0.237 nan 8.370 nan 0.000 0.456 80 G N 0.591 109.110 108.800 -0.468 0.000 2.418 80 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.217 80 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.217 80 G C 1.499 175.645 174.900 -1.256 0.000 1.158 80 G CA 1.039 45.532 45.100 -1.012 0.000 0.771 80 G HN 0.278 nan 8.290 nan 0.000 0.545 81 K N 0.381 120.071 120.400 -1.183 0.000 2.026 81 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 81 K C 2.633 179.090 176.600 -0.238 0.000 1.048 81 K CA 1.634 57.574 56.287 -0.578 0.000 0.929 81 K CB -0.405 31.963 32.500 -0.219 0.000 0.713 81 K HN 0.250 nan 8.250 nan 0.000 0.439 82 S N 0.518 116.105 115.700 -0.187 0.000 2.399 82 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 82 S C 1.892 176.472 174.600 -0.033 0.000 1.022 82 S CA 0.972 59.128 58.200 -0.075 0.000 0.983 82 S CB -0.184 62.994 63.200 -0.038 0.000 0.803 82 S HN 0.363 nan 8.310 nan 0.000 0.480 83 L N 0.669 121.855 121.223 -0.062 0.000 2.131 83 L HA 0.073 4.413 4.340 -0.000 0.000 0.206 83 L C 2.901 179.830 176.870 0.098 0.000 1.087 83 L CA 1.024 55.901 54.840 0.061 0.000 0.767 83 L CB -0.579 41.468 42.059 -0.019 0.000 0.917 83 L HN 0.394 nan 8.230 nan 0.000 0.441 84 A N -0.543 122.283 122.820 0.010 0.000 1.969 84 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 84 A C 2.183 179.817 177.584 0.084 0.000 1.169 84 A CA 1.308 53.399 52.037 0.090 0.000 0.635 84 A CB -0.309 18.783 19.000 0.153 0.000 0.810 84 A HN 0.468 nan 8.150 nan 0.000 0.445 85 Q N -1.284 118.537 119.800 0.034 0.000 2.245 85 Q HA -0.117 4.222 4.340 -0.000 0.000 0.201 85 Q C 2.183 178.157 176.000 -0.042 0.000 0.955 85 Q CA 1.278 57.086 55.803 0.009 0.000 0.870 85 Q CB -0.034 28.701 28.738 -0.005 0.000 0.945 85 Q HN 0.836 nan 8.270 nan 0.000 0.461 86 Q N -0.402 119.357 119.800 -0.069 0.000 2.212 86 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 86 Q C -0.280 175.381 176.000 -0.564 0.000 0.950 86 Q CA 0.766 56.391 55.803 -0.296 0.000 0.863 86 Q CB 0.547 29.121 28.738 -0.274 0.000 0.944 86 Q HN 0.349 nan 8.270 nan 0.000 0.465 87 Y N -1.165 119.148 120.300 0.023 0.000 2.470 87 Y HA 0.319 4.869 4.550 -0.000 0.000 0.352 87 Y C -2.094 173.850 175.900 0.075 0.000 0.967 87 Y CA -2.197 55.928 58.100 0.041 0.000 1.121 87 Y CB 1.094 39.572 38.460 0.030 0.000 1.149 87 Y HN 0.172 nan 8.280 nan 0.000 0.641 88 P HA -0.193 nan 4.420 nan 0.000 0.217 88 P C 0.832 178.278 177.300 0.244 0.000 1.151 88 P CA 1.829 65.029 63.100 0.167 0.000 0.849 88 P CB 0.438 32.193 31.700 0.093 0.000 0.787 89 D N -1.959 118.577 120.400 0.225 0.000 2.354 89 D HA -0.012 4.628 4.640 -0.000 0.000 0.209 89 D C 1.679 178.202 176.300 0.372 0.000 1.015 89 D CA 0.737 54.886 54.000 0.248 0.000 0.867 89 D CB 0.218 41.111 40.800 0.156 0.000 0.933 89 D HN 0.223 nan 8.370 nan 0.000 0.520 90 Q N -0.400 119.592 119.800 0.320 0.000 2.471 90 Q HA 0.302 4.641 4.340 -0.000 0.000 0.241 90 Q C 0.241 176.212 176.000 -0.048 0.000 0.886 90 Q CA 0.494 56.421 55.803 0.207 0.000 0.953 90 Q CB 1.136 29.950 28.738 0.126 0.000 1.108 90 Q HN 0.111 nan 8.270 nan 0.000 0.575 91 L N -0.055 121.152 121.223 -0.027 0.000 2.365 91 L HA 0.813 5.153 4.340 -0.000 0.000 0.273 91 L C 0.027 176.793 176.870 -0.174 0.000 1.000 91 L CA -1.014 53.694 54.840 -0.220 0.000 0.819 91 L CB 2.045 44.057 42.059 -0.077 0.000 1.284 91 L HN 0.064 nan 8.230 nan 0.000 0.418 92 G N 0.912 109.506 108.800 -0.344 0.000 3.015 92 G HA2 0.766 4.726 3.960 -0.000 0.000 0.281 92 G HA3 0.766 4.726 3.960 -0.000 0.000 0.281 92 G C -2.025 172.881 174.900 0.010 0.000 1.386 92 G CA -0.410 44.660 45.100 -0.050 0.000 0.959 92 G HN 0.571 nan 8.290 nan 0.000 0.522 93 Y N -1.900 118.312 120.300 -0.146 0.000 2.624 93 Y HA 0.728 5.278 4.550 -0.000 0.000 0.334 93 Y C -1.891 173.963 175.900 -0.078 0.000 1.155 93 Y CA -1.745 56.261 58.100 -0.157 0.000 1.046 93 Y CB 0.979 39.314 38.460 -0.208 0.000 1.316 93 Y HN 0.497 nan 8.280 nan 0.000 0.457 94 L N 3.428 124.574 121.223 -0.129 0.000 2.307 94 L HA 0.865 5.205 4.340 -0.000 0.000 0.284 94 L C 0.208 177.041 176.870 -0.061 0.000 1.023 94 L CA -1.240 53.490 54.840 -0.183 0.000 0.810 94 L CB 1.764 43.785 42.059 -0.063 0.000 1.231 94 L HN 0.974 nan 8.230 nan 0.000 0.423 95 A N 2.725 125.460 122.820 -0.141 0.000 2.371 95 A HA 0.570 4.890 4.320 -0.000 0.000 0.257 95 A C 0.171 177.777 177.584 0.037 0.000 1.089 95 A CA -0.190 51.877 52.037 0.049 0.000 0.794 95 A CB 0.571 19.583 19.000 0.021 0.000 1.029 95 A HN 0.683 nan 8.150 nan 0.000 0.488 96 S N 0.112 115.854 115.700 0.070 0.000 2.672 96 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 96 S C -0.326 174.306 174.600 0.053 0.000 1.207 96 S CA -0.371 57.848 58.200 0.032 0.000 1.002 96 S CB 0.611 63.816 63.200 0.009 0.000 0.998 96 S HN 0.519 nan 8.310 nan 0.000 0.542 97 L N 2.684 123.953 121.223 0.077 0.000 2.362 97 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 97 L C -2.036 174.927 176.870 0.156 0.000 1.002 97 L CA -2.212 52.679 54.840 0.085 0.000 0.818 97 L CB 2.027 44.114 42.059 0.047 0.000 1.298 97 L HN 0.437 nan 8.230 nan 0.000 0.420 98 P HA 0.071 nan 4.420 nan 0.000 0.261 98 P C 0.193 177.610 177.300 0.195 0.000 1.650 98 P CA 0.164 63.370 63.100 0.176 0.000 0.846 98 P CB -0.280 31.520 31.700 0.167 0.000 1.758 99 I N 2.702 123.360 120.570 0.146 0.000 2.813 99 I HA 0.001 4.171 4.170 -0.000 0.000 0.287 99 I C -0.779 175.267 176.117 -0.118 0.000 1.196 99 I CA -1.685 59.607 61.300 -0.013 0.000 1.421 99 I CB 0.620 38.568 38.000 -0.086 0.000 1.365 99 I HN -0.030 nan 8.210 nan 0.000 0.591 100 P HA -0.004 nan 4.420 nan 0.000 0.253 100 P C -0.763 176.262 177.300 -0.458 0.000 1.459 100 P CA 0.231 63.080 63.100 -0.418 0.000 0.908 100 P CB -0.196 31.266 31.700 -0.397 0.000 1.470 101 Y N 0.579 120.867 120.300 -0.021 0.000 2.691 101 Y HA 0.179 4.728 4.550 -0.000 0.000 0.338 101 Y C 1.931 177.803 175.900 -0.046 0.000 1.148 101 Y CA -0.656 57.426 58.100 -0.030 0.000 1.430 101 Y CB -0.252 38.196 38.460 -0.020 0.000 1.303 101 Y HN 0.074 nan 8.280 nan 0.000 0.499 102 E N 1.595 121.802 120.200 0.011 0.000 2.068 102 E HA -0.294 4.056 4.350 -0.000 0.000 0.207 102 E C 1.689 178.275 176.600 -0.023 0.000 1.032 102 E CA 1.821 58.191 56.400 -0.050 0.000 0.839 102 E CB 0.054 29.697 29.700 -0.096 0.000 0.758 102 E HN 0.651 nan 8.360 nan 0.000 0.457 103 L N 1.581 122.805 121.223 0.002 0.000 2.083 103 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 103 L C 1.830 178.706 176.870 0.010 0.000 1.083 103 L CA 1.937 56.775 54.840 -0.004 0.000 0.752 103 L CB -0.435 41.623 42.059 -0.001 0.000 0.899 103 L HN 0.223 nan 8.230 nan 0.000 0.433 104 D N -0.787 119.639 120.400 0.042 0.000 2.144 104 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 104 D C 2.062 178.388 176.300 0.044 0.000 0.978 104 D CA 1.363 55.389 54.000 0.043 0.000 0.833 104 D CB 0.131 40.969 40.800 0.064 0.000 0.961 104 D HN 0.458 nan 8.370 nan 0.000 0.470 105 A N 1.068 123.918 122.820 0.050 0.000 1.898 105 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 105 A C 2.556 180.144 177.584 0.006 0.000 1.181 105 A CA 0.807 52.863 52.037 0.033 0.000 0.620 105 A CB -0.740 18.271 19.000 0.017 0.000 0.819 105 A HN 0.096 nan 8.150 nan 0.000 0.442 106 V N 0.717 120.622 119.914 -0.015 0.000 2.332 106 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 106 V C 2.641 178.729 176.094 -0.009 0.000 1.055 106 V CA 2.382 64.666 62.300 -0.027 0.000 1.038 106 V CB -0.573 31.226 31.823 -0.040 0.000 0.651 106 V HN 0.642 nan 8.190 nan 0.000 0.450 107 K N -0.201 120.199 120.400 -0.000 0.000 2.057 107 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 107 K C 2.104 178.711 176.600 0.013 0.000 1.050 107 K CA 2.016 58.306 56.287 0.005 0.000 0.935 107 K CB -0.355 32.149 32.500 0.006 0.000 0.715 107 K HN 0.502 nan 8.250 nan 0.000 0.439 108 T N 1.084 115.650 114.554 0.021 0.000 2.821 108 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 108 T C 1.943 176.657 174.700 0.023 0.000 1.046 108 T CA 1.179 63.296 62.100 0.030 0.000 1.139 108 T CB -0.064 68.829 68.868 0.041 0.000 0.871 108 T HN -0.015 nan 8.240 nan 0.000 0.454 109 V N 1.726 121.648 119.914 0.014 0.000 2.261 109 V HA -0.241 3.878 4.120 -0.000 0.000 0.246 109 V C 2.614 178.709 176.094 0.003 0.000 1.047 109 V CA 1.717 64.020 62.300 0.006 0.000 1.015 109 V CB -0.749 31.076 31.823 0.002 0.000 0.642 109 V HN 0.520 nan 8.190 nan 0.000 0.446 110 Q N -0.333 119.469 119.800 0.003 0.000 2.030 110 Q HA -0.312 4.028 4.340 -0.000 0.000 0.204 110 Q C 2.381 178.387 176.000 0.009 0.000 0.986 110 Q CA 2.162 57.967 55.803 0.003 0.000 0.843 110 Q CB -0.308 28.431 28.738 0.002 0.000 0.904 110 Q HN 0.685 nan 8.270 nan 0.000 0.420 111 Q N 0.305 120.114 119.800 0.016 0.000 2.020 111 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 111 Q C 2.128 178.148 176.000 0.033 0.000 0.982 111 Q CA 1.394 57.212 55.803 0.025 0.000 0.838 111 Q CB -0.179 28.576 28.738 0.029 0.000 0.899 111 Q HN 0.386 nan 8.270 nan 0.000 0.423 112 A N 0.861 123.702 122.820 0.034 0.000 1.883 112 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 112 A C 2.055 179.638 177.584 -0.001 0.000 1.186 112 A CA 1.528 53.588 52.037 0.038 0.000 0.624 112 A CB -0.730 18.283 19.000 0.021 0.000 0.822 112 A HN 0.452 nan 8.150 nan 0.000 0.444 113 L N -1.020 120.194 121.223 -0.016 0.000 2.127 113 L HA -0.068 4.272 4.340 -0.000 0.000 0.203 113 L C 1.696 178.561 176.870 -0.009 0.000 1.080 113 L CA 1.110 55.934 54.840 -0.028 0.000 0.768 113 L CB -0.601 41.441 42.059 -0.028 0.000 0.924 113 L HN 0.263 nan 8.230 nan 0.000 0.444 114 D N -0.308 120.094 120.400 0.002 0.000 2.277 114 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 114 D C 1.785 178.094 176.300 0.015 0.000 0.962 114 D CA 0.878 54.882 54.000 0.007 0.000 0.865 114 D CB 0.255 41.060 40.800 0.007 0.000 0.939 114 D HN 0.581 nan 8.370 nan 0.000 0.510 115 Q N -1.365 118.450 119.800 0.024 0.000 1.985 115 Q HA 0.097 4.437 4.340 -0.000 0.000 0.221 115 Q C 0.059 176.090 176.000 0.052 0.000 0.728 115 Q CA -0.112 55.710 55.803 0.033 0.000 0.882 115 Q CB 0.360 29.115 28.738 0.028 0.000 1.203 115 Q HN -0.075 nan 8.270 nan 0.000 0.441 116 D N 1.532 121.975 120.400 0.071 0.000 2.340 116 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 116 D C 0.865 177.274 176.300 0.182 0.000 1.081 116 D CA 0.963 55.037 54.000 0.124 0.000 0.842 116 D CB 0.833 41.728 40.800 0.158 0.000 0.934 116 D HN 0.518 nan 8.370 nan 0.000 0.511 117 G N 1.066 109.930 108.800 0.106 0.000 2.176 117 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 117 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 117 G C 0.526 175.433 174.900 0.011 0.000 1.024 117 G CA 0.236 45.395 45.100 0.100 0.000 0.755 117 G HN 0.570 nan 8.290 nan 0.000 0.507 118 A N -0.646 122.061 122.820 -0.188 0.000 2.388 118 A HA 0.709 5.029 4.320 -0.000 0.000 0.257 118 A C 1.398 178.781 177.584 -0.335 0.000 1.095 118 A CA 0.143 51.789 52.037 -0.652 0.000 0.791 118 A CB 0.398 19.043 19.000 -0.592 0.000 1.029 118 A HN 0.759 nan 8.150 nan 0.000 0.489 119 L N 1.722 122.744 121.223 -0.335 0.000 2.554 119 L HA 0.299 4.639 4.340 -0.000 0.000 0.226 119 L C 1.276 178.077 176.870 -0.114 0.000 1.137 119 L CA 0.818 55.573 54.840 -0.142 0.000 0.863 119 L CB -0.667 41.347 42.059 -0.076 0.000 0.985 119 L HN 1.004 nan 8.230 nan 0.000 0.451 120 G N -0.427 108.270 108.800 -0.172 0.000 2.368 120 G HA2 0.292 4.252 3.960 -0.000 0.000 0.269 120 G HA3 0.292 4.252 3.960 -0.000 0.000 0.269 120 G C -1.553 173.267 174.900 -0.134 0.000 1.291 120 G CA -0.071 44.960 45.100 -0.115 0.000 0.903 120 G HN -0.109 nan 8.290 nan 0.000 0.483 121 V N -2.807 117.050 119.914 -0.095 0.000 3.001 121 V HA 0.949 5.069 4.120 -0.000 0.000 0.314 121 V C -0.242 175.784 176.094 -0.114 0.000 1.099 121 V CA 0.074 62.318 62.300 -0.092 0.000 0.989 121 V CB 1.589 33.375 31.823 -0.062 0.000 1.040 121 V HN 1.594 nan 8.190 nan 0.000 0.434 122 T N 1.795 116.278 114.554 -0.118 0.000 2.841 122 T HA 0.766 5.116 4.350 -0.000 0.000 0.283 122 T C -0.800 173.764 174.700 -0.227 0.000 1.000 122 T CA 0.049 62.051 62.100 -0.164 0.000 0.977 122 T CB 1.180 69.977 68.868 -0.117 0.000 0.979 122 T HN 2.042 nan 8.240 nan 0.000 0.446 123 V N 3.052 122.752 119.914 -0.356 0.000 2.876 123 V HA 0.896 5.015 4.120 -0.000 0.000 0.312 123 V C -2.933 172.882 176.094 -0.466 0.000 1.085 123 V CA -2.763 59.255 62.300 -0.470 0.000 0.945 123 V CB 2.031 33.380 31.823 -0.789 0.000 1.017 123 V HN 0.750 nan 8.190 nan 0.000 0.428 124 P HA 0.232 nan 4.420 nan 0.000 0.279 124 P C 0.940 178.041 177.300 -0.331 0.000 1.239 124 P CA 0.271 63.138 63.100 -0.388 0.000 0.789 124 P CB 1.570 32.983 31.700 -0.478 0.000 0.933 125 T N 0.268 114.669 114.554 -0.254 0.000 2.737 125 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 125 T C 0.695 175.250 174.700 -0.242 0.000 1.040 125 T CA 1.278 63.289 62.100 -0.149 0.000 1.142 125 T CB -0.818 68.010 68.868 -0.067 0.000 0.861 125 T HN 0.718 nan 8.240 nan 0.000 0.456 126 N N -0.761 117.682 118.700 -0.429 0.000 2.371 126 N HA 0.365 5.105 4.740 -0.000 0.000 0.280 126 N C -1.841 173.420 175.510 -0.416 0.000 1.084 126 N CA -0.681 51.957 53.050 -0.687 0.000 0.892 126 N CB 2.102 39.614 38.487 -1.626 0.000 1.653 126 N HN 0.022 nan 8.380 nan 0.000 0.480 127 S N 2.098 117.601 115.700 -0.328 0.000 2.594 127 S HA 0.370 4.840 4.470 -0.000 0.000 0.322 127 S C -0.000 174.511 174.600 -0.148 0.000 1.085 127 S CA -0.544 57.538 58.200 -0.197 0.000 1.116 127 S CB -0.259 62.833 63.200 -0.180 0.000 0.979 127 S HN 0.715 nan 8.310 nan 0.000 0.465 128 R N 3.079 123.514 120.500 -0.108 0.000 3.502 128 R HA -0.256 4.084 4.340 -0.000 0.000 0.266 128 R C 1.114 177.385 176.300 -0.049 0.000 1.077 128 R CA 0.897 56.960 56.100 -0.061 0.000 0.718 128 R CB -1.957 28.313 30.300 -0.050 0.000 1.120 128 R HN 1.252 nan 8.270 nan 0.000 0.457 129 G N -0.661 108.087 108.800 -0.086 0.000 2.253 129 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.209 129 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.209 129 G C 0.003 174.927 174.900 0.040 0.000 0.997 129 G CA -0.051 45.063 45.100 0.023 0.000 0.640 129 G HN 0.288 nan 8.290 nan 0.000 0.496 130 L N 2.221 123.397 121.223 -0.078 0.000 2.282 130 L HA 0.653 4.992 4.340 -0.000 0.000 0.287 130 L C -0.073 176.741 176.870 -0.094 0.000 1.075 130 L CA -1.127 53.691 54.840 -0.035 0.000 0.839 130 L CB 0.031 42.039 42.059 -0.085 0.000 1.219 130 L HN 0.168 nan 8.230 nan 0.000 0.434 131 Y N 3.834 124.145 120.300 0.019 0.000 2.309 131 Y HA 0.120 4.670 4.550 -0.000 0.000 0.327 131 Y C 0.325 176.274 175.900 0.081 0.000 1.172 131 Y CA 0.144 58.275 58.100 0.052 0.000 1.280 131 Y CB 0.689 39.187 38.460 0.062 0.000 1.234 131 Y HN 0.430 nan 8.280 nan 0.000 0.512 132 F N 1.886 121.843 119.950 0.012 0.000 2.595 132 F HA 0.325 4.852 4.527 -0.000 0.000 0.359 132 F C 1.257 177.057 175.800 0.000 0.000 1.147 132 F CA 1.522 59.510 58.000 -0.020 0.000 1.341 132 F CB 0.447 39.372 39.000 -0.125 0.000 1.104 132 F HN 0.723 nan 8.300 nan 0.000 0.603 133 G N 2.168 110.654 108.800 -0.523 0.000 2.232 133 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 133 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 133 G C 0.414 175.239 174.900 -0.125 0.000 0.996 133 G CA 0.082 44.986 45.100 -0.328 0.000 0.626 133 G HN 0.943 nan 8.290 nan 0.000 0.509 134 S N 2.375 118.014 115.700 -0.103 0.000 2.537 134 S HA 0.418 4.888 4.470 -0.000 0.000 0.286 134 S C -0.081 174.360 174.600 -0.265 0.000 1.299 134 S CA -0.092 57.958 58.200 -0.250 0.000 1.067 134 S CB 1.152 64.295 63.200 -0.096 0.000 0.864 134 S HN 0.249 nan 8.310 nan 0.000 0.494 135 P HA -0.042 nan 4.420 nan 0.000 0.236 135 P C 1.228 178.395 177.300 -0.222 0.000 1.172 135 P CA 0.452 63.387 63.100 -0.274 0.000 0.759 135 P CB -0.035 31.483 31.700 -0.303 0.000 0.843 136 V N -0.663 119.121 119.914 -0.216 0.000 2.913 136 V HA -0.135 3.985 4.120 -0.000 0.000 0.260 136 V C 1.811 177.751 176.094 -0.257 0.000 1.098 136 V CA 1.394 63.582 62.300 -0.186 0.000 1.121 136 V CB -0.709 31.028 31.823 -0.142 0.000 0.714 136 V HN 0.059 nan 8.190 nan 0.000 0.487 137 L N -0.773 120.204 121.223 -0.409 0.000 2.965 137 L HA 0.276 4.616 4.340 -0.000 0.000 0.254 137 L C 1.738 177.925 176.870 -1.138 0.000 1.220 137 L CA 0.353 54.789 54.840 -0.673 0.000 1.023 137 L CB -0.150 41.491 42.059 -0.698 0.000 1.355 137 L HN 0.257 nan 8.230 nan 0.000 0.545 138 E N 0.162 119.946 120.200 -0.694 0.000 2.049 138 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 138 E C 1.784 178.136 176.600 -0.415 0.000 1.007 138 E CA 1.482 57.599 56.400 -0.471 0.000 0.809 138 E CB -0.009 29.622 29.700 -0.115 0.000 0.749 138 E HN 0.452 nan 8.360 nan 0.000 0.450 139 R N 0.382 120.703 120.500 -0.298 0.000 2.159 139 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 139 R C 2.389 178.551 176.300 -0.230 0.000 1.131 139 R CA 1.031 57.013 56.100 -0.197 0.000 0.982 139 R CB -0.267 29.951 30.300 -0.137 0.000 0.868 139 R HN 0.082 nan 8.270 nan 0.000 0.453 140 V N 0.075 119.770 119.914 -0.365 0.000 2.379 140 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 140 V C 1.799 177.767 176.094 -0.211 0.000 1.044 140 V CA 1.522 63.659 62.300 -0.270 0.000 1.036 140 V CB -0.567 31.086 31.823 -0.283 0.000 0.664 140 V HN 0.193 nan 8.190 nan 0.000 0.453 141 Y N 1.106 121.195 120.300 -0.352 0.000 2.181 141 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 141 Y C 2.662 178.211 175.900 -0.585 0.000 1.146 141 Y CA 0.929 58.617 58.100 -0.687 0.000 1.164 141 Y CB -1.316 36.215 38.460 -1.548 0.000 0.982 141 Y HN 0.327 nan 8.280 nan 0.000 0.515 142 Q N 0.001 119.667 119.800 -0.224 0.000 2.061 142 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 142 Q C 2.023 178.009 176.000 -0.022 0.000 0.984 142 Q CA 1.544 57.332 55.803 -0.024 0.000 0.846 142 Q CB -0.200 28.550 28.738 0.020 0.000 0.902 142 Q HN 0.422 nan 8.270 nan 0.000 0.421 143 E N 0.627 120.799 120.200 -0.047 0.000 2.153 143 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 143 E C 2.018 178.613 176.600 -0.009 0.000 0.988 143 E CA 0.817 57.203 56.400 -0.023 0.000 0.811 143 E CB -0.032 29.650 29.700 -0.030 0.000 0.746 143 E HN 0.396 nan 8.360 nan 0.000 0.466 144 L N 0.256 121.473 121.223 -0.011 0.000 2.131 144 L HA -0.124 4.215 4.340 -0.000 0.000 0.206 144 L C 2.199 179.084 176.870 0.024 0.000 1.087 144 L CA 1.021 55.872 54.840 0.017 0.000 0.767 144 L CB -0.140 41.956 42.059 0.062 0.000 0.917 144 L HN 0.021 nan 8.230 nan 0.000 0.441 145 D N 0.002 120.412 120.400 0.018 0.000 2.178 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 145 D C 2.154 178.489 176.300 0.058 0.000 0.974 145 D CA 1.060 55.102 54.000 0.070 0.000 0.841 145 D CB 0.205 41.102 40.800 0.162 0.000 0.953 145 D HN 0.236 nan 8.370 nan 0.000 0.478 146 A N -0.038 122.806 122.820 0.041 0.000 2.070 146 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 146 A C 1.938 179.535 177.584 0.022 0.000 1.159 146 A CA 0.926 52.982 52.037 0.030 0.000 0.656 146 A CB -0.232 18.781 19.000 0.021 0.000 0.800 146 A HN 0.205 nan 8.150 nan 0.000 0.453 147 R N -1.440 119.072 120.500 0.019 0.000 2.432 147 R HA 0.205 4.545 4.340 -0.000 0.000 0.260 147 R C -0.264 176.042 176.300 0.010 0.000 0.935 147 R CA 0.062 56.168 56.100 0.010 0.000 1.080 147 R CB 0.147 30.448 30.300 0.002 0.000 1.155 147 R HN 0.565 nan 8.270 nan 0.000 0.531 148 Q N 0.010 119.825 119.800 0.024 0.000 2.434 148 Q HA -0.209 4.131 4.340 -0.000 0.000 0.299 148 Q C -0.508 175.492 176.000 0.001 0.000 1.286 148 Q CA 0.462 56.280 55.803 0.025 0.000 0.872 148 Q CB -1.354 27.396 28.738 0.020 0.000 1.193 148 Q HN 0.479 nan 8.270 nan 0.000 0.466 149 A N 0.233 123.056 122.820 0.005 0.000 2.386 149 A HA 0.471 4.791 4.320 -0.000 0.000 0.248 149 A C 0.280 177.841 177.584 -0.038 0.000 1.082 149 A CA -0.251 51.776 52.037 -0.017 0.000 0.789 149 A CB 0.465 19.462 19.000 -0.005 0.000 1.025 149 A HN 0.414 nan 8.150 nan 0.000 0.490 150 I N 1.637 122.162 120.570 -0.076 0.000 2.371 150 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 150 I C -0.616 175.443 176.117 -0.098 0.000 1.028 150 I CA -0.068 61.154 61.300 -0.131 0.000 1.345 150 I CB 1.301 39.219 38.000 -0.136 0.000 1.407 150 I HN 0.234 nan 8.210 nan 0.000 0.501 151 V N 6.681 126.530 119.914 -0.107 0.000 2.376 151 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 151 V C 0.168 176.144 176.094 -0.196 0.000 1.015 151 V CA -0.570 61.659 62.300 -0.118 0.000 0.834 151 V CB 1.470 33.275 31.823 -0.030 0.000 1.001 151 V HN 0.811 nan 8.190 nan 0.000 0.428 152 A N 6.692 129.385 122.820 -0.212 0.000 2.249 152 A HA 0.769 5.089 4.320 -0.000 0.000 0.314 152 A C -0.343 177.065 177.584 -0.293 0.000 1.290 152 A CA -0.442 51.456 52.037 -0.232 0.000 0.893 152 A CB 0.315 19.218 19.000 -0.163 0.000 1.165 152 A HN 0.816 nan 8.150 nan 0.000 0.530 153 L N 3.171 124.204 121.223 -0.316 0.000 2.397 153 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 153 L C 0.304 176.998 176.870 -0.293 0.000 1.148 153 L CA -0.205 54.427 54.840 -0.346 0.000 0.825 153 L CB 0.561 42.449 42.059 -0.285 0.000 1.117 153 L HN 0.728 nan 8.230 nan 0.000 0.456 154 H N 4.294 123.146 119.070 -0.363 0.000 2.689 154 H HA 0.360 4.916 4.556 -0.000 0.000 0.346 154 H C -2.611 172.473 175.328 -0.407 0.000 1.037 154 H CA -1.878 53.946 56.048 -0.374 0.000 1.234 154 H CB 2.658 32.189 29.762 -0.386 0.000 1.572 154 H HN 0.292 nan 8.280 nan 0.000 0.524 155 P HA 0.044 nan 4.420 nan 0.000 0.268 155 P C -0.486 176.397 177.300 -0.695 0.000 1.205 155 P CA 0.072 62.852 63.100 -0.533 0.000 0.771 155 P CB 1.588 32.945 31.700 -0.571 0.000 0.858 156 N N 0.504 119.024 118.700 -0.300 0.000 2.380 156 N HA 0.141 4.881 4.740 -0.000 0.000 0.290 156 N C -0.582 175.073 175.510 0.241 0.000 1.236 156 N CA -0.698 52.323 53.050 -0.047 0.000 0.780 156 N CB 2.030 40.474 38.487 -0.070 0.000 1.438 156 N HN 0.500 nan 8.380 nan 0.000 0.491 157 E N 1.575 121.978 120.200 0.339 0.000 2.465 157 E HA 0.088 4.438 4.350 -0.000 0.000 0.260 157 E C -2.290 174.426 176.600 0.194 0.000 0.980 157 E CA -1.075 55.492 56.400 0.277 0.000 0.927 157 E CB 0.373 30.190 29.700 0.194 0.000 0.934 157 E HN 0.136 nan 8.360 nan 0.000 0.459 158 P HA -0.087 nan 4.420 nan 0.000 0.265 158 P C -0.090 177.334 177.300 0.206 0.000 1.187 158 P CA 0.457 63.708 63.100 0.252 0.000 0.766 158 P CB 0.869 32.706 31.700 0.228 0.000 0.820 159 A N 4.685 127.662 122.820 0.261 0.000 1.915 159 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 159 A C 1.082 178.751 177.584 0.141 0.000 1.198 159 A CA 2.127 54.274 52.037 0.183 0.000 0.647 159 A CB -1.233 17.925 19.000 0.263 0.000 0.825 159 A HN 0.692 nan 8.150 nan 0.000 0.456 160 I N -5.461 115.195 120.570 0.143 0.000 2.827 160 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 160 I C -1.257 174.918 176.117 0.096 0.000 1.235 160 I CA -1.076 60.286 61.300 0.103 0.000 1.021 160 I CB 1.971 40.021 38.000 0.084 0.000 1.259 160 I HN 0.077 nan 8.210 nan 0.000 0.427 161 L N 2.480 123.751 121.223 0.079 0.000 2.409 161 L HA 0.650 4.990 4.340 -0.000 0.000 0.255 161 L C -2.442 174.460 176.870 0.054 0.000 1.027 161 L CA -1.737 53.145 54.840 0.071 0.000 0.834 161 L CB 2.168 44.274 42.059 0.078 0.000 1.426 161 L HN 0.488 nan 8.230 nan 0.000 0.411 162 P HA 0.063 nan 4.420 nan 0.000 0.265 162 P C 0.011 177.333 177.300 0.035 0.000 1.193 162 P CA -0.102 63.020 63.100 0.036 0.000 0.765 162 P CB 0.790 32.509 31.700 0.032 0.000 0.823 163 K N 2.541 122.960 120.400 0.031 0.000 2.103 163 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 163 K C 0.345 176.959 176.600 0.025 0.000 1.052 163 K CA 0.872 57.177 56.287 0.029 0.000 0.945 163 K CB 0.116 32.632 32.500 0.027 0.000 0.722 163 K HN 0.352 nan 8.250 nan 0.000 0.443 164 N N 1.288 120.001 118.700 0.021 0.000 2.920 164 N HA 0.076 4.815 4.740 -0.000 0.000 0.310 164 N C -1.428 174.093 175.510 0.017 0.000 1.384 164 N CA 0.067 53.128 53.050 0.018 0.000 1.083 164 N CB 1.243 39.739 38.487 0.015 0.000 1.389 164 N HN -0.036 nan 8.380 nan 0.000 0.521 165 V N 0.260 120.186 119.914 0.020 0.000 3.000 165 V HA 0.155 4.275 4.120 -0.000 0.000 0.300 165 V C -1.096 175.011 176.094 0.021 0.000 1.251 165 V CA -0.611 61.700 62.300 0.019 0.000 0.972 165 V CB 1.848 33.683 31.823 0.020 0.000 1.065 165 V HN 0.341 nan 8.190 nan 0.000 0.431 166 D N 3.318 123.728 120.400 0.018 0.000 2.811 166 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 166 D C 0.433 176.744 176.300 0.018 0.000 1.157 166 D CA 1.249 55.260 54.000 0.017 0.000 0.716 166 D CB -0.888 39.925 40.800 0.022 0.000 1.077 166 D HN 0.595 nan 8.370 nan 0.000 0.428 167 I N 1.215 121.795 120.570 0.016 0.000 3.015 167 I HA -0.204 3.966 4.170 -0.000 0.000 0.309 167 I C 1.049 177.174 176.117 0.014 0.000 1.229 167 I CA 0.987 62.297 61.300 0.016 0.000 1.430 167 I CB 0.172 38.180 38.000 0.013 0.000 1.347 167 I HN 0.086 nan 8.210 nan 0.000 0.544 168 D N 3.221 123.631 120.400 0.017 0.000 3.028 168 D HA -0.194 4.446 4.640 -0.000 0.000 0.207 168 D C -0.138 176.171 176.300 0.016 0.000 1.100 168 D CA 0.584 54.593 54.000 0.015 0.000 0.995 168 D CB -0.899 39.906 40.800 0.008 0.000 1.108 168 D HN 0.322 nan 8.370 nan 0.000 0.421 169 L N 1.809 123.042 121.223 0.017 0.000 2.418 169 L HA 0.303 4.643 4.340 -0.000 0.000 0.274 169 L C -1.949 174.934 176.870 0.022 0.000 1.135 169 L CA -0.692 54.158 54.840 0.017 0.000 0.870 169 L CB 0.352 42.419 42.059 0.012 0.000 1.154 169 L HN -0.293 nan 8.230 nan 0.000 0.462 170 P HA -0.057 nan 4.420 nan 0.000 0.263 170 P C 0.936 178.219 177.300 -0.029 0.000 1.175 170 P CA -0.125 63.024 63.100 0.080 0.000 0.761 170 P CB 0.564 32.409 31.700 0.241 0.000 0.794 171 V N 5.953 125.808 119.914 -0.097 0.000 2.332 171 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 171 V C -0.781 174.951 176.094 -0.604 0.000 1.055 171 V CA 2.210 64.361 62.300 -0.250 0.000 1.038 171 V CB -2.023 29.674 31.823 -0.211 0.000 0.651 171 V HN 0.669 nan 8.190 nan 0.000 0.450 172 P HA -0.093 nan 4.420 nan 0.000 0.222 172 P C 1.791 178.742 177.300 -0.582 0.000 1.147 172 P CA 1.178 63.529 63.100 -1.248 0.000 0.790 172 P CB -0.043 30.931 31.700 -1.210 0.000 0.780 173 L N -2.096 118.914 121.223 -0.356 0.000 2.109 173 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 173 L C 2.034 178.731 176.870 -0.289 0.000 1.086 173 L CA 1.280 55.960 54.840 -0.266 0.000 0.760 173 L CB -0.386 41.614 42.059 -0.100 0.000 0.910 173 L HN 0.063 nan 8.230 nan 0.000 0.437 174 L N -2.124 118.998 121.223 -0.168 0.000 2.815 174 L HA 0.353 4.693 4.340 -0.000 0.000 0.241 174 L C 2.038 178.950 176.870 0.070 0.000 1.047 174 L CA 1.007 55.827 54.840 -0.033 0.000 0.939 174 L CB -0.411 41.676 42.059 0.047 0.000 1.490 174 L HN -0.051 nan 8.230 nan 0.000 0.510 175 G N 0.107 108.928 108.800 0.036 0.000 2.446 175 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 175 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 175 G C 1.412 176.480 174.900 0.280 0.000 1.168 175 G CA 1.118 46.297 45.100 0.131 0.000 0.771 175 G HN 0.299 nan 8.290 nan 0.000 0.551 176 F N 0.810 120.788 119.950 0.048 0.000 2.091 176 F HA 0.137 4.664 4.527 -0.000 0.000 0.299 176 F C 1.750 177.635 175.800 0.142 0.000 1.103 176 F CA -0.509 57.538 58.000 0.079 0.000 1.228 176 F CB -1.205 37.815 39.000 0.034 0.000 0.984 176 F HN 0.008 nan 8.300 nan 0.000 0.477 180 T N 0.381 114.977 114.554 0.070 0.000 2.746 180 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 180 T C 0.913 175.652 174.700 0.064 0.000 1.039 180 T CA 1.586 63.690 62.100 0.007 0.000 1.142 180 T CB -0.309 68.483 68.868 -0.127 0.000 0.866 180 T HN 0.180 nan 8.240 nan 0.000 0.444 184 F N 2.970 122.966 119.950 0.076 0.000 2.095 184 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 184 F C 1.818 177.686 175.800 0.113 0.000 1.104 184 F CA 1.513 59.576 58.000 0.105 0.000 1.232 184 F CB -0.398 38.659 39.000 0.095 0.000 0.987 184 F HN 0.187 nan 8.300 nan 0.000 0.475 185 I N -0.153 120.486 120.570 0.116 0.000 2.315 185 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 185 I C 1.634 177.683 176.117 -0.114 0.000 1.117 185 I CA 0.734 62.035 61.300 0.002 0.000 1.404 185 I CB -0.865 37.214 38.000 0.131 0.000 1.071 185 I HN 0.201 nan 8.210 nan 0.000 0.419 189 K N 0.869 120.594 120.400 -1.126 0.000 2.089 189 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 189 K C 1.345 177.198 176.600 -1.244 0.000 1.048 189 K CA 2.154 57.379 56.287 -1.770 0.000 0.926 189 K CB -0.097 31.604 32.500 -1.332 0.000 0.714 189 K HN 0.281 nan 8.250 nan 0.000 0.448 190 Y N 0.402 120.367 120.300 -0.559 0.000 2.470 190 Y HA 0.094 4.644 4.550 -0.000 0.000 0.284 190 Y C -0.363 175.434 175.900 -0.171 0.000 1.188 190 Y CA 0.300 58.230 58.100 -0.284 0.000 1.269 190 Y CB -0.458 37.929 38.460 -0.122 0.000 1.094 190 Y HN 0.250 nan 8.280 nan 0.000 0.518 191 H N -3.741 115.272 119.070 -0.094 0.000 2.741 191 H HA -0.280 4.276 4.556 -0.000 0.000 0.305 191 H C 1.234 176.491 175.328 -0.120 0.000 1.169 191 H CA 0.673 56.671 56.048 -0.084 0.000 1.144 191 H CB -2.209 27.497 29.762 -0.094 0.000 1.397 191 H HN 0.422 nan 8.280 nan 0.000 0.409 192 F N 0.395 120.185 119.950 -0.268 0.000 2.069 192 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 192 F C 1.896 177.481 175.800 -0.358 0.000 1.113 192 F CA 1.899 59.662 58.000 -0.396 0.000 1.214 192 F CB -0.329 38.209 39.000 -0.769 0.000 0.978 192 F HN 0.182 nan 8.300 nan 0.000 0.474 193 F N 0.386 120.504 119.950 0.280 0.000 2.293 193 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 193 F C 2.465 178.244 175.800 -0.036 0.000 1.086 193 F CA 1.345 59.462 58.000 0.195 0.000 1.375 193 F CB -1.038 38.075 39.000 0.189 0.000 1.045 193 F HN 0.121 nan 8.300 nan 0.000 0.516 194 E N 0.758 120.995 120.200 0.060 0.000 2.076 194 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 194 E C 1.942 178.429 176.600 -0.189 0.000 0.979 194 E CA 0.871 57.248 56.400 -0.040 0.000 0.807 194 E CB 0.078 29.786 29.700 0.014 0.000 0.761 194 E HN 0.324 nan 8.360 nan 0.000 0.454 195 K N -0.604 119.567 120.400 -0.381 0.000 2.243 195 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 195 K C 0.072 176.091 176.600 -0.967 0.000 1.051 195 K CA 0.652 56.499 56.287 -0.735 0.000 0.970 195 K CB 0.305 32.178 32.500 -1.044 0.000 0.755 195 K HN 0.217 nan 8.250 nan 0.000 0.465 196 Y N 0.704 120.818 120.300 -0.311 0.000 2.495 196 Y HA 0.180 4.730 4.550 -0.000 0.000 0.362 196 Y C -1.860 174.002 175.900 -0.064 0.000 0.956 196 Y CA -1.978 55.949 58.100 -0.288 0.000 1.127 196 Y CB 0.771 38.848 38.460 -0.639 0.000 1.173 196 Y HN 0.003 nan 8.280 nan 0.000 0.639 197 P HA -0.171 nan 4.420 nan 0.000 0.219 197 P C 0.427 177.911 177.300 0.307 0.000 1.146 197 P CA 1.467 64.687 63.100 0.201 0.000 0.808 197 P CB 0.527 32.263 31.700 0.060 0.000 0.779 198 N N -0.089 118.728 118.700 0.195 0.000 2.457 198 N HA 0.043 4.782 4.740 -0.000 0.000 0.180 198 N C 1.085 176.682 175.510 0.145 0.000 1.050 198 N CA 0.344 53.488 53.050 0.157 0.000 0.906 198 N CB -0.010 38.538 38.487 0.101 0.000 0.968 198 N HN 0.306 nan 8.380 nan 0.000 0.445 199 I N 1.534 122.217 120.570 0.188 0.000 2.575 199 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 199 I C 0.235 176.435 176.117 0.138 0.000 1.085 199 I CA 0.018 61.418 61.300 0.166 0.000 1.403 199 I CB 0.590 38.742 38.000 0.253 0.000 1.409 199 I HN -0.296 nan 8.210 nan 0.000 0.557 200 K N 5.502 125.907 120.400 0.009 0.000 2.347 200 K HA 0.410 4.730 4.320 -0.000 0.000 0.262 200 K C -1.086 175.434 176.600 -0.133 0.000 1.052 200 K CA -0.466 55.746 56.287 -0.124 0.000 0.946 200 K CB 1.425 33.723 32.500 -0.338 0.000 1.220 200 K HN 0.300 nan 8.250 nan 0.000 0.450 201 V N 5.332 125.241 119.914 -0.007 0.000 2.432 201 V HA 0.244 4.364 4.120 -0.000 0.000 0.271 201 V C 0.215 176.223 176.094 -0.144 0.000 1.046 201 V CA -0.532 61.758 62.300 -0.018 0.000 0.945 201 V CB 0.547 32.484 31.823 0.191 0.000 0.992 201 V HN 0.637 nan 8.190 nan 0.000 0.471 202 I N 6.394 126.826 120.570 -0.231 0.000 2.304 202 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 202 I C -0.164 175.799 176.117 -0.257 0.000 1.018 202 I CA -0.149 60.983 61.300 -0.281 0.000 1.260 202 I CB 1.096 38.894 38.000 -0.337 0.000 1.390 202 I HN 0.436 nan 8.210 nan 0.000 0.475 203 I N 9.236 129.623 120.570 -0.305 0.000 2.304 203 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 203 I C -1.909 174.132 176.117 -0.126 0.000 1.018 203 I CA -1.921 59.255 61.300 -0.207 0.000 1.260 203 I CB 1.254 39.135 38.000 -0.199 0.000 1.390 203 I HN 0.303 nan 8.210 nan 0.000 0.475 204 P HA 0.034 nan 4.420 nan 0.000 0.272 204 P C -0.592 176.548 177.300 -0.266 0.000 1.240 204 P CA 0.142 63.061 63.100 -0.301 0.000 0.791 204 P CB 0.248 31.622 31.700 -0.542 0.000 0.978 205 H N 0.314 119.347 119.070 -0.061 0.000 2.692 205 H HA -0.100 4.456 4.556 -0.000 0.000 0.316 205 H C 0.866 176.094 175.328 -0.167 0.000 1.176 205 H CA 0.404 56.390 56.048 -0.103 0.000 1.142 205 H CB -2.458 27.227 29.762 -0.128 0.000 1.475 205 H HN 0.682 nan 8.280 nan 0.000 0.423 206 A N -0.789 122.024 122.820 -0.012 0.000 2.799 206 A HA -0.085 4.235 4.320 -0.000 0.000 0.287 206 A C 2.129 179.572 177.584 -0.236 0.000 1.484 206 A CA 1.776 53.755 52.037 -0.097 0.000 0.813 206 A CB -1.874 17.081 19.000 -0.074 0.000 1.009 206 A HN 2.333 nan 8.150 nan 0.000 0.545 207 G N -3.071 105.653 108.800 -0.127 0.000 2.143 207 G HA2 0.260 4.219 3.960 -0.000 0.000 0.249 207 G HA3 0.260 4.219 3.960 -0.000 0.000 0.249 207 G C 1.029 175.711 174.900 -0.363 0.000 0.981 207 G CA 1.153 46.142 45.100 -0.185 0.000 0.665 207 G HN 2.822 nan 8.290 nan 0.000 0.528 208 A N -0.823 121.613 122.820 -0.639 0.000 5.195 208 A HA -0.291 4.029 4.320 -0.000 0.000 0.339 208 A C 1.329 178.599 177.584 -0.523 0.000 1.740 208 A CA 2.556 53.862 52.037 -1.218 0.000 0.704 208 A CB -1.338 17.000 19.000 -1.103 0.000 1.441 208 A HN 1.270 nan 8.150 nan 0.000 0.397 209 F N 0.655 120.498 119.950 -0.178 0.000 2.727 209 F HA 0.265 4.792 4.527 -0.000 0.000 0.302 209 F C 1.873 177.628 175.800 -0.076 0.000 1.097 209 F CA 0.209 58.186 58.000 -0.039 0.000 1.330 209 F CB -0.015 39.011 39.000 0.044 0.000 1.084 209 F HN 0.304 nan 8.300 nan 0.000 0.578 210 L N 0.066 121.281 121.223 -0.015 0.000 2.081 210 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 210 L C 2.742 179.572 176.870 -0.066 0.000 1.080 210 L CA 1.514 56.297 54.840 -0.096 0.000 0.754 210 L CB -1.346 40.518 42.059 -0.324 0.000 0.893 210 L HN 0.298 nan 8.230 nan 0.000 0.433 211 G N 0.110 108.863 108.800 -0.078 0.000 2.485 211 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 211 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 211 G C 1.545 176.446 174.900 0.002 0.000 1.115 211 G CA 0.873 45.938 45.100 -0.058 0.000 0.751 211 G HN 0.385 nan 8.290 nan 0.000 0.567 212 I N 0.152 120.744 120.570 0.036 0.000 3.445 212 I HA 0.013 4.183 4.170 -0.000 0.000 0.288 212 I C 2.594 178.727 176.117 0.028 0.000 1.198 212 I CA 0.363 61.680 61.300 0.028 0.000 1.417 212 I CB 0.323 38.329 38.000 0.011 0.000 1.205 212 I HN 0.108 nan 8.210 nan 0.000 0.448 213 V N -1.961 117.981 119.914 0.046 0.000 2.591 213 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 213 V C 1.845 177.964 176.094 0.042 0.000 1.053 213 V CA 1.324 63.652 62.300 0.046 0.000 1.068 213 V CB -0.813 31.058 31.823 0.081 0.000 0.689 213 V HN 0.204 nan 8.190 nan 0.000 0.462 214 D N 1.578 121.999 120.400 0.034 0.000 2.154 214 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 214 D C 1.892 178.181 176.300 -0.019 0.000 1.003 214 D CA 2.136 56.129 54.000 -0.012 0.000 0.849 214 D CB -0.465 40.310 40.800 -0.042 0.000 0.942 214 D HN 0.496 nan 8.370 nan 0.000 0.446 215 D N -0.364 120.079 120.400 0.072 0.000 2.263 215 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 215 D C 2.016 178.360 176.300 0.074 0.000 0.971 215 D CA 0.421 54.500 54.000 0.133 0.000 0.867 215 D CB -0.039 40.840 40.800 0.131 0.000 0.929 215 D HN 0.237 nan 8.370 nan 0.000 0.492 216 R N 0.668 121.191 120.500 0.038 0.000 2.100 216 R HA 0.025 4.365 4.340 -0.000 0.000 0.220 216 R C 2.326 178.633 176.300 0.011 0.000 1.091 216 R CA 0.493 56.604 56.100 0.019 0.000 0.986 216 R CB 0.084 30.385 30.300 0.002 0.000 0.888 216 R HN 0.260 nan 8.270 nan 0.000 0.444 217 I N -3.099 117.479 120.570 0.012 0.000 3.783 217 I HA 0.302 4.472 4.170 -0.000 0.000 0.310 217 I C 1.909 178.038 176.117 0.021 0.000 1.274 217 I CA 0.505 61.817 61.300 0.020 0.000 1.294 217 I CB 0.037 38.061 38.000 0.040 0.000 1.051 217 I HN -0.049 nan 8.210 nan 0.000 0.435 218 A N 1.700 124.507 122.820 -0.021 0.000 1.896 218 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 218 A C 2.390 179.975 177.584 0.001 0.000 1.206 218 A CA 2.650 54.647 52.037 -0.065 0.000 0.647 218 A CB -0.975 18.015 19.000 -0.018 0.000 0.828 218 A HN 0.657 nan 8.150 nan 0.000 0.455 219 Q N -2.448 117.375 119.800 0.037 0.000 2.020 219 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 219 Q C 2.076 178.080 176.000 0.007 0.000 0.982 219 Q CA 2.048 57.870 55.803 0.033 0.000 0.838 219 Q CB -0.329 28.436 28.738 0.044 0.000 0.899 219 Q HN 0.818 nan 8.270 nan 0.000 0.423 220 Y N 0.294 120.521 120.300 -0.121 0.000 2.128 220 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 220 Y C 2.047 177.758 175.900 -0.315 0.000 1.154 220 Y CA 1.606 59.581 58.100 -0.209 0.000 1.149 220 Y CB -0.424 37.897 38.460 -0.233 0.000 0.976 220 Y HN 0.163 nan 8.280 nan 0.000 0.505 221 A N -0.332 122.393 122.820 -0.158 0.000 1.933 221 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 221 A C 2.110 179.619 177.584 -0.125 0.000 1.175 221 A CA 1.913 53.834 52.037 -0.194 0.000 0.628 221 A CB -0.777 18.241 19.000 0.031 0.000 0.814 221 A HN 0.573 nan 8.150 nan 0.000 0.444 222 Q N 0.121 119.866 119.800 -0.091 0.000 2.049 222 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 222 Q C 2.056 178.004 176.000 -0.087 0.000 0.971 222 Q CA 2.328 58.103 55.803 -0.047 0.000 0.833 222 Q CB -0.246 28.485 28.738 -0.012 0.000 0.896 222 Q HN 0.590 nan 8.270 nan 0.000 0.434 223 K N -1.106 119.204 120.400 -0.150 0.000 2.031 223 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 223 K C 1.671 178.125 176.600 -0.245 0.000 1.049 223 K CA 1.718 57.904 56.287 -0.169 0.000 0.939 223 K CB -0.285 32.119 32.500 -0.160 0.000 0.717 223 K HN 0.139 nan 8.250 nan 0.000 0.438 224 V N -0.118 119.501 119.914 -0.491 0.000 2.825 224 V HA -0.040 4.080 4.120 -0.000 0.000 0.246 224 V C 1.399 177.376 176.094 -0.195 0.000 1.068 224 V CA 0.914 62.897 62.300 -0.527 0.000 1.088 224 V CB -0.466 30.654 31.823 -1.171 0.000 0.733 224 V HN 0.238 nan 8.190 nan 0.000 0.468 225 Y N -0.421 119.735 120.300 -0.240 0.000 2.462 225 Y HA 0.299 4.849 4.550 -0.000 0.000 0.261 225 Y C 1.298 177.210 175.900 0.020 0.000 1.146 225 Y CA -1.007 57.012 58.100 -0.135 0.000 1.283 225 Y CB -0.258 38.072 38.460 -0.216 0.000 1.090 225 Y HN 0.232 nan 8.280 nan 0.000 0.526 226 Q N -0.257 119.614 119.800 0.117 0.000 2.475 226 Q HA -0.141 4.199 4.340 -0.000 0.000 0.280 226 Q C -0.876 175.191 176.000 0.112 0.000 1.234 226 Q CA 0.528 56.386 55.803 0.091 0.000 0.873 226 Q CB -2.203 26.592 28.738 0.095 0.000 1.256 226 Q HN 0.191 nan 8.270 nan 0.000 0.475 227 V N 0.443 120.419 119.914 0.103 0.000 2.735 227 V HA 0.385 4.505 4.120 -0.000 0.000 0.310 227 V C 0.102 176.225 176.094 0.047 0.000 1.061 227 V CA -0.863 61.490 62.300 0.089 0.000 0.913 227 V CB 2.286 34.169 31.823 0.101 0.000 1.005 227 V HN 0.095 nan 8.190 nan 0.000 0.428 228 D N 2.947 123.371 120.400 0.041 0.000 2.428 228 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 228 D C 0.821 177.109 176.300 -0.021 0.000 1.123 228 D CA -0.022 53.998 54.000 0.032 0.000 0.869 228 D CB 1.933 42.781 40.800 0.080 0.000 1.032 228 D HN 0.316 nan 8.370 nan 0.000 0.506 229 V N 5.622 125.456 119.914 -0.135 0.000 2.380 229 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 229 V C 1.214 177.186 176.094 -0.203 0.000 1.063 229 V CA 1.760 63.952 62.300 -0.180 0.000 1.055 229 V CB -0.591 31.074 31.823 -0.263 0.000 0.657 229 V HN 0.563 nan 8.190 nan 0.000 0.455 230 Y N 0.394 120.689 120.300 -0.009 0.000 2.293 230 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 230 Y C 2.493 178.282 175.900 -0.186 0.000 1.137 230 Y CA 1.473 59.502 58.100 -0.118 0.000 1.202 230 Y CB -0.660 37.742 38.460 -0.096 0.000 0.990 230 Y HN 0.349 nan 8.280 nan 0.000 0.537 231 D N -0.238 120.215 120.400 0.088 0.000 2.149 231 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 231 D C 1.147 177.496 176.300 0.082 0.000 0.972 231 D CA 0.627 54.697 54.000 0.116 0.000 0.835 231 D CB -0.334 40.530 40.800 0.107 0.000 0.966 231 D HN 0.024 nan 8.370 nan 0.000 0.476 235 H N 1.717 120.870 119.070 0.138 0.000 2.403 235 H HA 0.045 4.601 4.556 -0.000 0.000 0.298 235 H C 0.984 176.361 175.328 0.081 0.000 1.059 235 H CA 1.477 57.599 56.048 0.124 0.000 1.363 235 H CB 0.563 30.363 29.762 0.064 0.000 1.410 235 H HN 0.139 nan 8.280 nan 0.000 0.528 236 V N -1.374 118.472 119.914 -0.112 0.000 3.556 236 V HA 0.264 4.384 4.120 -0.000 0.000 0.292 236 V C -0.448 175.375 176.094 -0.451 0.000 1.030 236 V CA -0.742 61.392 62.300 -0.278 0.000 1.009 236 V CB 0.815 32.427 31.823 -0.352 0.000 1.242 236 V HN 0.062 nan 8.190 nan 0.000 0.431 237 Y N -0.453 119.457 120.300 -0.651 0.000 2.621 237 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 237 Y C -0.539 174.823 175.900 -0.897 0.000 1.074 237 Y CA -1.042 56.705 58.100 -0.588 0.000 1.149 237 Y CB 1.984 40.147 38.460 -0.496 0.000 1.302 237 Y HN 0.605 nan 8.280 nan 0.000 0.501 238 F N 0.457 120.421 119.950 0.023 0.000 2.574 238 F HA 0.298 4.825 4.527 -0.000 0.000 0.313 238 F C -0.676 175.096 175.800 -0.047 0.000 1.130 238 F CA -1.343 56.625 58.000 -0.054 0.000 0.936 238 F CB 1.467 40.423 39.000 -0.074 0.000 1.219 238 F HN 0.455 nan 8.300 nan 0.000 0.445 239 D N 0.461 120.914 120.400 0.089 0.000 2.388 239 D HA 0.476 5.116 4.640 -0.000 0.000 0.254 239 D C -0.070 176.263 176.300 0.056 0.000 1.111 239 D CA -0.601 53.433 54.000 0.056 0.000 0.993 239 D CB 1.719 42.540 40.800 0.036 0.000 1.118 239 D HN 0.350 nan 8.370 nan 0.000 0.502 240 V N -2.801 117.133 119.914 0.034 0.000 2.778 240 V HA 0.727 4.846 4.120 -0.000 0.000 0.356 240 V C 0.323 176.429 176.094 0.021 0.000 1.283 240 V CA -0.489 61.833 62.300 0.037 0.000 1.247 240 V CB -0.442 31.416 31.823 0.057 0.000 1.408 240 V HN 0.762 nan 8.190 nan 0.000 0.620 241 A N 0.689 123.481 122.820 -0.047 0.000 2.332 241 A HA 0.862 5.182 4.320 -0.000 0.000 0.258 241 A C 1.065 178.725 177.584 0.126 0.000 1.087 241 A CA 0.725 52.722 52.037 -0.067 0.000 0.802 241 A CB 0.031 18.810 19.000 -0.369 0.000 1.042 241 A HN 2.391 nan 8.150 nan 0.000 0.489 242 G N -0.927 107.941 108.800 0.113 0.000 2.610 242 G HA2 0.375 4.335 3.960 -0.000 0.000 0.304 242 G HA3 0.375 4.335 3.960 -0.000 0.000 0.304 242 G C 0.279 175.251 174.900 0.119 0.000 1.309 242 G CA -0.153 45.023 45.100 0.126 0.000 0.906 242 G HN 2.197 nan 8.290 nan 0.000 0.521 243 A N 0.176 123.057 122.820 0.101 0.000 3.077 243 A HA 0.553 4.873 4.320 -0.000 0.000 0.255 243 A C 1.911 179.559 177.584 0.107 0.000 1.728 243 A CA 1.158 53.251 52.037 0.094 0.000 1.383 243 A CB -0.832 18.205 19.000 0.062 0.000 1.097 243 A HN 2.306 nan 8.150 nan 0.000 0.634 244 V N -1.109 118.870 119.914 0.109 0.000 2.970 244 V HA 0.134 4.254 4.120 -0.000 0.000 0.260 244 V C 0.607 176.742 176.094 0.068 0.000 1.100 244 V CA 0.920 63.274 62.300 0.090 0.000 1.122 244 V CB -1.047 30.819 31.823 0.073 0.000 0.721 244 V HN 0.477 nan 8.190 nan 0.000 0.483 245 L N 0.841 122.108 121.223 0.072 0.000 2.330 245 L HA 0.520 4.859 4.340 -0.000 0.000 0.271 245 L C -1.368 175.538 176.870 0.060 0.000 1.013 245 L CA -1.532 53.344 54.840 0.060 0.000 0.816 245 L CB 1.997 44.095 42.059 0.064 0.000 1.287 245 L HN -0.006 nan 8.230 nan 0.000 0.435 246 P HA 0.231 nan 4.420 nan 0.000 0.268 246 P C 0.662 177.981 177.300 0.032 0.000 1.329 246 P CA 0.176 63.299 63.100 0.039 0.000 0.899 246 P CB 0.697 32.418 31.700 0.036 0.000 1.378 247 R N -0.514 120.009 120.500 0.038 0.000 2.119 247 R HA 0.130 4.470 4.340 -0.000 0.000 0.202 247 R C 2.475 178.793 176.300 0.030 0.000 1.114 247 R CA 0.359 56.479 56.100 0.033 0.000 1.089 247 R CB -0.427 29.898 30.300 0.041 0.000 1.000 247 R HN 0.047 nan 8.270 nan 0.000 0.487 248 Q N 0.944 120.773 119.800 0.049 0.000 1.985 248 Q HA -0.230 4.110 4.340 -0.000 0.000 0.207 248 Q C 2.052 178.044 176.000 -0.013 0.000 0.996 248 Q CA 1.897 57.724 55.803 0.040 0.000 0.851 248 Q CB -0.154 28.635 28.738 0.085 0.000 0.921 248 Q HN 0.124 nan 8.270 nan 0.000 0.418 249 L N 0.970 122.187 121.223 -0.010 0.000 2.013 249 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 249 L C -0.946 175.892 176.870 -0.052 0.000 1.073 249 L CA 2.066 56.881 54.840 -0.042 0.000 0.753 249 L CB -1.463 40.586 42.059 -0.017 0.000 0.890 249 L HN 0.162 nan 8.230 nan 0.000 0.432 250 P HA -0.123 nan 4.420 nan 0.000 0.216 250 P C 1.629 178.906 177.300 -0.039 0.000 1.150 250 P CA 1.924 65.008 63.100 -0.027 0.000 0.837 250 P CB -0.130 31.564 31.700 -0.009 0.000 0.786 251 T N -0.077 114.453 114.554 -0.040 0.000 2.737 251 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 251 T C 1.024 175.671 174.700 -0.087 0.000 1.038 251 T CA 0.426 62.498 62.100 -0.046 0.000 1.144 251 T CB -0.824 68.026 68.868 -0.030 0.000 0.866 251 T HN -0.037 nan 8.240 nan 0.000 0.434 255 L N 1.121 122.324 121.223 -0.033 0.000 2.694 255 L HA 0.717 5.057 4.340 -0.000 0.000 0.228 255 L C 1.204 178.064 176.870 -0.017 0.000 1.048 255 L CA 0.534 55.349 54.840 -0.042 0.000 0.887 255 L CB 0.165 42.186 42.059 -0.063 0.000 1.265 255 L HN 0.423 nan 8.230 nan 0.000 0.492 256 A N 0.178 122.991 122.820 -0.012 0.000 2.286 256 A HA 0.372 4.691 4.320 -0.000 0.000 0.286 256 A C -0.256 177.410 177.584 0.136 0.000 1.097 256 A CA -0.139 51.965 52.037 0.112 0.000 0.821 256 A CB 0.495 19.499 19.000 0.006 0.000 1.076 256 A HN 0.203 nan 8.150 nan 0.000 0.490 257 Q N 0.645 120.499 119.800 0.089 0.000 2.288 257 Q HA 0.203 4.542 4.340 -0.000 0.000 0.254 257 Q C -1.702 174.238 176.000 -0.100 0.000 0.932 257 Q CA -1.803 53.927 55.803 -0.122 0.000 0.902 257 Q CB 0.971 29.408 28.738 -0.501 0.000 1.203 257 Q HN 0.442 nan 8.270 nan 0.000 0.415 258 P HA -0.195 nan 4.420 nan 0.000 0.216 258 P C -0.135 177.161 177.300 -0.008 0.000 1.150 258 P CA 1.339 64.418 63.100 -0.035 0.000 0.843 258 P CB 0.359 32.037 31.700 -0.036 0.000 0.787 259 E N -2.416 117.757 120.200 -0.045 0.000 2.481 259 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 259 E C 0.910 177.615 176.600 0.175 0.000 1.047 259 E CA 0.591 57.023 56.400 0.053 0.000 0.867 259 E CB -0.852 28.876 29.700 0.046 0.000 0.858 259 E HN 0.551 nan 8.360 nan 0.000 0.513 260 H N -0.371 118.618 119.070 -0.134 0.000 2.505 260 H HA 0.256 4.812 4.556 -0.000 0.000 0.289 260 H C -0.299 175.028 175.328 -0.002 0.000 1.052 260 H CA -0.417 55.444 56.048 -0.311 0.000 1.156 260 H CB 0.388 29.718 29.762 -0.720 0.000 1.507 260 H HN -0.009 nan 8.280 nan 0.000 0.548 261 L N 2.356 123.687 121.223 0.180 0.000 2.272 261 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 261 L C -0.679 176.286 176.870 0.159 0.000 1.032 261 L CA -0.402 54.539 54.840 0.169 0.000 0.810 261 L CB 1.568 43.688 42.059 0.101 0.000 1.205 261 L HN 0.076 nan 8.230 nan 0.000 0.422 262 L N 3.074 124.389 121.223 0.153 0.000 2.346 262 L HA 0.439 4.779 4.340 -0.000 0.000 0.274 262 L C -0.505 176.494 176.870 0.215 0.000 1.007 262 L CA -0.899 54.046 54.840 0.176 0.000 0.818 262 L CB 1.752 43.848 42.059 0.063 0.000 1.284 262 L HN 0.369 nan 8.230 nan 0.000 0.424 263 Y N 1.402 121.810 120.300 0.181 0.000 2.379 263 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 263 Y C 0.291 176.337 175.900 0.243 0.000 1.238 263 Y CA -0.293 57.922 58.100 0.191 0.000 1.405 263 Y CB 1.320 39.972 38.460 0.319 0.000 1.310 263 Y HN 0.541 nan 8.280 nan 0.000 0.569 264 G N 1.926 110.218 108.800 -0.847 0.000 2.746 264 G HA2 0.397 4.357 3.960 -0.000 0.000 0.297 264 G HA3 0.397 4.357 3.960 -0.000 0.000 0.297 264 G C -0.582 173.846 174.900 -0.787 0.000 1.426 264 G CA -0.252 44.474 45.100 -0.624 0.000 0.989 264 G HN 0.868 nan 8.290 nan 0.000 0.520 265 S N 0.358 115.798 115.700 -0.434 0.000 2.527 265 S HA 0.166 4.636 4.470 -0.000 0.000 0.227 265 S C 0.894 175.439 174.600 -0.091 0.000 1.059 265 S CA 1.208 59.338 58.200 -0.117 0.000 0.919 265 S CB 0.239 63.553 63.200 0.190 0.000 0.805 265 S HN 0.796 nan 8.310 nan 0.000 0.500 266 D N 1.182 121.494 120.400 -0.147 0.000 2.981 266 D HA -0.139 4.501 4.640 -0.000 0.000 0.223 266 D C 0.003 176.374 176.300 0.118 0.000 1.151 266 D CA 0.938 54.899 54.000 -0.064 0.000 0.827 266 D CB -2.101 38.611 40.800 -0.146 0.000 1.101 266 D HN 0.843 nan 8.370 nan 0.000 0.426 267 I N -2.880 117.696 120.570 0.010 0.000 2.720 267 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 267 I C -1.415 174.812 176.117 0.184 0.000 1.090 267 I CA -1.393 59.903 61.300 -0.007 0.000 1.384 267 I CB 1.070 38.855 38.000 -0.357 0.000 1.420 267 I HN -0.251 nan 8.210 nan 0.000 0.575 268 P HA 0.087 nan 4.420 nan 0.000 0.266 268 P C 0.732 178.087 177.300 0.091 0.000 1.381 268 P CA 0.378 63.532 63.100 0.089 0.000 0.940 268 P CB 0.008 31.780 31.700 0.120 0.000 1.435 269 Y N 0.620 121.060 120.300 0.235 0.000 2.242 269 Y HA -0.056 4.493 4.550 -0.000 0.000 0.291 269 Y C 1.343 177.473 175.900 0.384 0.000 1.137 269 Y CA 1.130 59.419 58.100 0.316 0.000 1.181 269 Y CB -0.987 37.600 38.460 0.213 0.000 0.989 269 Y HN -0.117 nan 8.280 nan 0.000 0.527 270 T N 2.951 117.730 114.554 0.375 0.000 2.771 270 T HA 0.215 4.565 4.350 -0.000 0.000 0.291 270 T C -2.465 172.363 174.700 0.213 0.000 0.954 270 T CA -1.503 60.782 62.100 0.308 0.000 1.045 270 T CB 1.063 70.046 68.868 0.191 0.000 0.917 270 T HN -0.187 nan 8.240 nan 0.000 0.484 271 P HA 0.016 nan 4.420 nan 0.000 0.263 271 P C 0.752 178.112 177.300 0.100 0.000 1.175 271 P CA -0.195 62.982 63.100 0.129 0.000 0.761 271 P CB 0.435 32.204 31.700 0.115 0.000 0.794 272 L N 2.790 124.052 121.223 0.066 0.000 2.043 272 L HA -0.227 4.112 4.340 -0.000 0.000 0.212 272 L C 1.859 178.876 176.870 0.245 0.000 1.075 272 L CA 1.995 56.888 54.840 0.089 0.000 0.752 272 L CB -0.957 41.181 42.059 0.131 0.000 0.891 272 L HN 0.449 nan 8.230 nan 0.000 0.432 273 D N -0.952 119.555 120.400 0.179 0.000 2.144 273 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 273 D C 2.100 178.500 176.300 0.167 0.000 0.978 273 D CA 1.457 55.557 54.000 0.166 0.000 0.833 273 D CB -0.147 40.717 40.800 0.106 0.000 0.961 273 D HN 0.451 nan 8.370 nan 0.000 0.470 274 G N 0.165 109.058 108.800 0.155 0.000 2.421 274 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 274 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 274 G C 1.723 176.741 174.900 0.196 0.000 1.143 274 G CA 0.794 45.988 45.100 0.155 0.000 0.784 274 G HN 0.242 nan 8.290 nan 0.000 0.541 275 S N -0.095 115.742 115.700 0.228 0.000 2.387 275 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 275 S C 2.351 177.200 174.600 0.415 0.000 1.026 275 S CA 1.250 59.626 58.200 0.294 0.000 0.972 275 S CB -0.243 63.089 63.200 0.220 0.000 0.814 275 S HN 0.458 nan 8.310 nan 0.000 0.477 276 R N 0.716 121.477 120.500 0.434 0.000 2.096 276 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 276 R C 2.499 178.948 176.300 0.249 0.000 1.127 276 R CA 1.760 58.054 56.100 0.323 0.000 0.968 276 R CB -0.406 30.035 30.300 0.235 0.000 0.861 276 R HN 0.553 nan 8.270 nan 0.000 0.440 277 Q N 0.434 120.360 119.800 0.210 0.000 2.123 277 Q HA -0.115 4.225 4.340 -0.000 0.000 0.199 277 Q C 2.149 178.287 176.000 0.230 0.000 0.966 277 Q CA 1.144 57.049 55.803 0.170 0.000 0.845 277 Q CB 0.038 28.844 28.738 0.114 0.000 0.907 277 Q HN 0.453 nan 8.270 nan 0.000 0.439 278 L N -0.236 121.134 121.223 0.245 0.000 2.093 278 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 278 L C 2.397 179.462 176.870 0.325 0.000 1.085 278 L CA 1.059 56.052 54.840 0.255 0.000 0.755 278 L CB -0.592 41.610 42.059 0.238 0.000 0.904 278 L HN 0.375 nan 8.230 nan 0.000 0.435 279 G N -1.532 107.501 108.800 0.388 0.000 2.408 279 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 279 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 279 G C 1.536 176.633 174.900 0.329 0.000 1.150 279 G CA 0.428 45.787 45.100 0.431 0.000 0.776 279 G HN 0.390 nan 8.290 nan 0.000 0.542 280 H N 1.365 120.537 119.070 0.170 0.000 2.389 280 H HA 0.071 4.626 4.556 -0.000 0.000 0.299 280 H C 2.624 178.032 175.328 0.133 0.000 1.081 280 H CA 1.446 57.561 56.048 0.113 0.000 1.345 280 H CB -0.161 29.647 29.762 0.078 0.000 1.393 280 H HN 0.289 nan 8.280 nan 0.000 0.520 281 A N 1.117 124.114 122.820 0.295 0.000 1.930 281 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 281 A C 2.817 180.483 177.584 0.137 0.000 1.175 281 A CA 0.980 53.145 52.037 0.213 0.000 0.627 281 A CB -0.782 18.337 19.000 0.199 0.000 0.815 281 A HN 0.425 nan 8.150 nan 0.000 0.443 282 L N -0.929 120.400 121.223 0.178 0.000 2.141 282 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 282 L C 2.995 179.949 176.870 0.140 0.000 1.094 282 L CA 0.891 55.802 54.840 0.119 0.000 0.763 282 L CB -0.335 41.773 42.059 0.081 0.000 0.908 282 L HN 0.447 nan 8.230 nan 0.000 0.437 283 A N -0.504 122.444 122.820 0.214 0.000 1.929 283 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 283 A C 2.262 179.846 177.584 -0.001 0.000 1.176 283 A CA 1.913 54.044 52.037 0.157 0.000 0.628 283 A CB -0.585 18.413 19.000 -0.003 0.000 0.816 283 A HN 0.470 nan 8.150 nan 0.000 0.444 284 T N -4.305 110.205 114.554 -0.072 0.000 3.069 284 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 284 T C 0.818 175.521 174.700 0.006 0.000 1.053 284 T CA 0.694 62.757 62.100 -0.062 0.000 0.964 284 T CB -0.568 68.231 68.868 -0.116 0.000 1.005 284 T HN 0.240 nan 8.240 nan 0.000 0.532 285 T N 1.597 116.167 114.554 0.027 0.000 2.932 285 T HA 0.089 4.439 4.350 -0.000 0.000 0.312 285 T C 0.452 175.166 174.700 0.024 0.000 1.071 285 T CA -0.101 62.019 62.100 0.034 0.000 1.128 285 T CB 0.258 69.149 68.868 0.038 0.000 0.984 285 T HN 0.103 nan 8.240 nan 0.000 0.549 286 D N 3.025 123.439 120.400 0.024 0.000 2.339 286 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 286 D C 1.611 177.919 176.300 0.014 0.000 1.050 286 D CA 0.338 54.349 54.000 0.018 0.000 0.856 286 D CB 0.130 40.941 40.800 0.018 0.000 0.922 286 D HN 0.492 nan 8.370 nan 0.000 0.518 287 L N -0.350 120.882 121.223 0.014 0.000 2.591 287 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 287 L C 0.369 177.240 176.870 0.002 0.000 1.133 287 L CA 0.407 55.253 54.840 0.009 0.000 0.880 287 L CB 0.209 42.275 42.059 0.011 0.000 1.033 287 L HN -0.144 nan 8.230 nan 0.000 0.450 288 L N -0.608 120.617 121.223 0.003 0.000 2.408 288 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 288 L C 0.268 177.141 176.870 0.005 0.000 0.986 288 L CA -0.629 54.209 54.840 -0.003 0.000 0.820 288 L CB 2.191 44.242 42.059 -0.015 0.000 1.303 288 L HN -0.025 nan 8.230 nan 0.000 0.411 289 T N -2.517 112.040 114.554 0.005 0.000 2.828 289 T HA 0.149 4.499 4.350 -0.000 0.000 0.290 289 T C 0.965 175.676 174.700 0.019 0.000 1.019 289 T CA -0.622 61.484 62.100 0.011 0.000 1.031 289 T CB 0.858 69.732 68.868 0.009 0.000 1.001 289 T HN 0.518 nan 8.240 nan 0.000 0.531 290 N N 0.549 119.263 118.700 0.023 0.000 2.205 290 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 290 N C 1.687 177.224 175.510 0.044 0.000 1.015 290 N CA 1.326 54.397 53.050 0.035 0.000 0.862 290 N CB -0.349 38.155 38.487 0.028 0.000 0.986 290 N HN 0.877 nan 8.380 nan 0.000 0.429 291 E N 1.128 121.348 120.200 0.034 0.000 2.072 291 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 291 E C 1.653 178.279 176.600 0.045 0.000 0.985 291 E CA 0.926 57.350 56.400 0.041 0.000 0.801 291 E CB 0.127 29.845 29.700 0.030 0.000 0.750 291 E HN 0.419 nan 8.360 nan 0.000 0.452 292 Q N 0.215 120.032 119.800 0.027 0.000 2.119 292 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 292 Q C 2.149 178.149 176.000 0.000 0.000 0.972 292 Q CA 1.293 57.104 55.803 0.013 0.000 0.847 292 Q CB -0.021 28.715 28.738 -0.004 0.000 0.903 292 Q HN 0.169 nan 8.270 nan 0.000 0.433 293 K N 0.489 120.895 120.400 0.010 0.000 2.097 293 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 293 K C 2.151 178.829 176.600 0.130 0.000 1.049 293 K CA 1.254 57.544 56.287 0.004 0.000 0.933 293 K CB -0.044 32.517 32.500 0.102 0.000 0.717 293 K HN 0.030 nan 8.250 nan 0.000 0.442 294 Q N 0.910 120.801 119.800 0.152 0.000 2.119 294 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 294 Q C 1.850 177.978 176.000 0.212 0.000 0.972 294 Q CA 1.733 57.654 55.803 0.197 0.000 0.847 294 Q CB -0.191 28.625 28.738 0.131 0.000 0.903 294 Q HN 0.302 nan 8.270 nan 0.000 0.433 295 A N 0.113 123.018 122.820 0.141 0.000 1.873 295 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 295 A C 2.124 179.797 177.584 0.147 0.000 1.186 295 A CA 1.414 53.535 52.037 0.140 0.000 0.616 295 A CB -0.708 18.348 19.000 0.092 0.000 0.823 295 A HN 0.447 nan 8.150 nan 0.000 0.442 296 I N -1.824 118.788 120.570 0.070 0.000 2.226 296 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 296 I C 2.286 178.477 176.117 0.123 0.000 1.100 296 I CA 1.419 62.737 61.300 0.030 0.000 1.374 296 I CB -0.355 37.555 38.000 -0.151 0.000 1.057 296 I HN 0.346 nan 8.210 nan 0.000 0.413 297 F N -1.500 118.551 119.950 0.168 0.000 2.293 297 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 297 F C 2.099 178.061 175.800 0.269 0.000 1.089 297 F CA 1.012 59.096 58.000 0.140 0.000 1.377 297 F CB 0.163 39.170 39.000 0.011 0.000 1.051 297 F HN 0.059 nan 8.300 nan 0.000 0.511 298 Y N -0.708 119.775 120.300 0.305 0.000 3.260 298 Y HA 0.014 4.564 4.550 -0.000 0.000 0.202 298 Y C 1.727 177.765 175.900 0.230 0.000 0.962 298 Y CA -0.076 58.166 58.100 0.237 0.000 1.582 298 Y CB -0.563 37.985 38.460 0.146 0.000 1.478 298 Y HN -0.267 nan 8.280 nan 0.000 0.384 299 D N 1.044 121.635 120.400 0.318 0.000 2.126 299 D HA -0.227 4.413 4.640 -0.000 0.000 0.190 299 D C 1.367 177.764 176.300 0.161 0.000 1.001 299 D CA 1.998 56.134 54.000 0.227 0.000 0.841 299 D CB -0.428 40.507 40.800 0.225 0.000 0.949 299 D HN 0.394 nan 8.370 nan 0.000 0.446 300 N N 0.794 119.596 118.700 0.170 0.000 2.069 300 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 300 N C 1.808 177.413 175.510 0.159 0.000 1.031 300 N CA 1.490 54.645 53.050 0.175 0.000 0.852 300 N CB -0.586 38.015 38.487 0.190 0.000 1.018 300 N HN 0.196 nan 8.380 nan 0.000 0.423 301 A N 0.686 123.611 122.820 0.174 0.000 1.865 301 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 301 A C 2.134 179.792 177.584 0.123 0.000 1.191 301 A CA 2.024 54.207 52.037 0.243 0.000 0.623 301 A CB -1.183 18.034 19.000 0.361 0.000 0.826 301 A HN 0.470 nan 8.150 nan 0.000 0.444 302 H N -0.255 118.727 119.070 -0.147 0.000 2.353 302 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 302 H C 2.203 177.491 175.328 -0.067 0.000 1.103 302 H CA 2.302 58.217 56.048 -0.222 0.000 1.293 302 H CB -0.179 29.312 29.762 -0.450 0.000 1.372 302 H HN 0.469 nan 8.280 nan 0.000 0.501 303 R N -0.472 119.996 120.500 -0.054 0.000 2.081 303 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 303 R C 2.216 178.475 176.300 -0.067 0.000 1.131 303 R CA 1.468 57.532 56.100 -0.060 0.000 0.960 303 R CB -0.337 30.002 30.300 0.066 0.000 0.856 303 R HN 0.416 nan 8.270 nan 0.000 0.436 304 L N 0.868 122.075 121.223 -0.025 0.000 2.141 304 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 304 L C 1.907 178.736 176.870 -0.069 0.000 1.094 304 L CA 1.495 56.294 54.840 -0.068 0.000 0.763 304 L CB -0.140 41.825 42.059 -0.157 0.000 0.908 304 L HN 0.224 nan 8.230 nan 0.000 0.437 305 L N -1.111 120.080 121.223 -0.054 0.000 2.131 305 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 305 L C 2.385 179.176 176.870 -0.131 0.000 1.087 305 L CA 1.466 56.270 54.840 -0.060 0.000 0.767 305 L CB -0.914 41.109 42.059 -0.059 0.000 0.917 305 L HN 0.453 nan 8.230 nan 0.000 0.441 306 T N -3.399 111.017 114.554 -0.230 0.000 3.055 306 T HA -0.100 4.249 4.350 -0.000 0.000 0.265 306 T C 0.885 175.516 174.700 -0.114 0.000 1.111 306 T CA 0.101 62.075 62.100 -0.209 0.000 1.118 306 T CB -0.036 68.635 68.868 -0.328 0.000 0.909 306 T HN 0.297 nan 8.240 nan 0.000 0.501 307 E N 0.000 120.144 120.200 -0.093 0.000 2.725 307 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 307 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 307 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 307 E HN 0.000 nan 8.360 nan 0.000 0.440