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 1dsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 Q N -0.932 118.805 119.800 -0.105 0.000 2.250 2 Q HA 0.191 4.531 4.340 0.000 0.000 0.200 2 Q C -0.666 175.086 176.000 -0.413 0.000 0.941 2 Q CA 1.063 56.699 55.803 -0.280 0.000 0.872 2 Q CB 0.218 28.734 28.738 -0.370 0.000 0.965 2 Q HN 0.695 nan 8.270 nan 0.000 0.480 3 Y N 0.427 120.635 120.300 -0.152 0.000 2.350 3 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 3 Y C -0.212 175.760 175.900 0.120 0.000 0.961 3 Y CA -0.728 57.315 58.100 -0.094 0.000 1.100 3 Y CB 1.603 39.799 38.460 -0.440 0.000 1.179 3 Y HN -0.172 nan 8.280 nan 0.000 0.454 4 E N 1.331 121.697 120.200 0.277 0.000 2.266 4 E HA 0.168 4.518 4.350 0.000 0.000 0.268 4 E C -1.622 174.851 176.600 -0.212 0.000 0.879 4 E CA -1.229 55.242 56.400 0.119 0.000 0.762 4 E CB 2.143 31.859 29.700 0.027 0.000 1.199 4 E HN 0.503 nan 8.360 nan 0.000 0.422 5 D N 0.621 120.807 120.400 -0.357 0.000 2.450 5 D HA 0.159 4.799 4.640 0.000 0.000 0.247 5 D C 0.964 177.053 176.300 -0.353 0.000 1.162 5 D CA 1.859 55.448 54.000 -0.686 0.000 0.879 5 D CB 0.494 41.145 40.800 -0.248 0.000 1.163 5 D HN 0.651 nan 8.370 nan 0.000 0.472 6 G N 3.300 111.887 108.800 -0.355 0.000 2.213 6 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 6 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 6 G C 1.031 175.865 174.900 -0.111 0.000 0.991 6 G CA 0.800 45.805 45.100 -0.159 0.000 0.629 6 G HN 0.643 nan 8.290 nan 0.000 0.517 7 K N 0.360 120.678 120.400 -0.136 0.000 2.312 7 K HA 0.234 4.554 4.320 0.000 0.000 0.230 7 K C 2.362 178.975 176.600 0.021 0.000 1.048 7 K CA 1.353 57.618 56.287 -0.036 0.000 0.938 7 K CB -0.352 32.141 32.500 -0.010 0.000 1.139 7 K HN 0.220 nan 8.250 nan 0.000 0.461 8 Q N -0.166 119.696 119.800 0.103 0.000 2.360 8 Q HA 0.116 4.456 4.340 0.000 0.000 0.202 8 Q C -0.410 175.730 176.000 0.233 0.000 0.915 8 Q CA -0.038 55.870 55.803 0.175 0.000 0.943 8 Q CB 0.305 29.180 28.738 0.228 0.000 1.064 8 Q HN 0.482 nan 8.270 nan 0.000 0.511 9 Y N -1.628 118.695 120.300 0.038 0.000 2.713 9 Y HA 0.675 5.224 4.550 -0.002 0.000 0.335 9 Y C -1.096 174.851 175.900 0.079 0.000 1.222 9 Y CA -1.076 57.044 58.100 0.033 0.000 1.061 9 Y CB 0.699 39.166 38.460 0.012 0.000 1.314 9 Y HN -0.050 nan 8.280 nan 0.000 0.453 10 T N -1.110 113.516 114.554 0.121 0.000 2.906 10 T HA 0.719 5.069 4.350 0.000 0.000 0.295 10 T C -1.009 173.865 174.700 0.291 0.000 1.061 10 T CA -0.876 61.247 62.100 0.038 0.000 1.000 10 T CB 1.637 70.533 68.868 0.047 0.000 1.103 10 T HN 0.770 nan 8.240 nan 0.000 0.486 11 T N 2.906 117.592 114.554 0.220 0.000 2.771 11 T HA 0.475 4.825 4.350 0.000 0.000 0.281 11 T C 0.372 175.139 174.700 0.113 0.000 0.982 11 T CA -0.783 61.464 62.100 0.244 0.000 0.978 11 T CB 0.517 69.542 68.868 0.261 0.000 0.930 11 T HN 0.527 nan 8.240 nan 0.000 0.447 12 L N 3.743 125.009 121.223 0.072 0.000 2.499 12 L HA 0.086 4.426 4.340 0.000 0.000 0.273 12 L C 2.037 178.924 176.870 0.028 0.000 1.195 12 L CA -0.164 54.716 54.840 0.066 0.000 0.882 12 L CB 0.439 42.534 42.059 0.059 0.000 1.133 12 L HN 0.826 nan 8.230 nan 0.000 0.483 13 E N 2.815 123.035 120.200 0.033 0.000 2.268 13 E HA -0.116 4.234 4.350 0.000 0.000 0.195 13 E C -0.017 176.587 176.600 0.006 0.000 0.995 13 E CA 0.704 57.115 56.400 0.019 0.000 0.836 13 E CB -0.034 29.677 29.700 0.019 0.000 0.763 13 E HN 0.434 nan 8.360 nan 0.000 0.491 14 K N 1.467 121.868 120.400 0.002 0.000 2.626 14 K HA 0.346 4.666 4.320 0.000 0.000 0.223 14 K C -2.895 173.692 176.600 -0.021 0.000 0.992 14 K CA -2.374 53.908 56.287 -0.010 0.000 1.024 14 K CB 1.175 33.670 32.500 -0.010 0.000 1.225 14 K HN -0.211 nan 8.250 nan 0.000 0.498 15 P HA 0.024 nan 4.420 nan 0.000 0.269 15 P C -0.376 176.900 177.300 -0.040 0.000 1.217 15 P CA -0.403 62.666 63.100 -0.052 0.000 0.783 15 P CB 0.757 32.417 31.700 -0.067 0.000 0.898 16 V N 1.671 121.560 119.914 -0.043 0.000 2.334 16 V HA 0.390 4.510 4.120 0.000 0.000 0.281 16 V C 0.656 176.737 176.094 -0.021 0.000 1.016 16 V CA -0.856 61.424 62.300 -0.033 0.000 0.832 16 V CB 0.816 32.612 31.823 -0.044 0.000 0.999 16 V HN 0.767 nan 8.190 nan 0.000 0.439 17 A N 3.832 126.643 122.820 -0.014 0.000 2.488 17 A HA 0.551 4.871 4.320 0.000 0.000 0.249 17 A C 1.476 179.061 177.584 0.002 0.000 1.083 17 A CA 0.637 52.670 52.037 -0.007 0.000 0.768 17 A CB -0.133 18.864 19.000 -0.005 0.000 1.017 17 A HN 2.144 nan 8.150 nan 0.000 0.496 18 G N 0.719 109.521 108.800 0.005 0.000 2.155 18 G HA2 0.115 4.075 3.960 0.000 0.000 0.257 18 G HA3 0.115 4.075 3.960 0.000 0.000 0.257 18 G C 0.589 175.501 174.900 0.020 0.000 0.983 18 G CA 0.575 45.683 45.100 0.013 0.000 0.676 18 G HN 2.155 nan 8.290 nan 0.000 0.528 19 A N 0.324 123.154 122.820 0.017 0.000 2.407 19 A HA 0.670 4.990 4.320 0.000 0.000 0.248 19 A C -0.874 176.724 177.584 0.022 0.000 1.082 19 A CA -0.569 51.482 52.037 0.024 0.000 0.785 19 A CB 0.135 19.144 19.000 0.015 0.000 1.020 19 A HN 0.243 nan 8.150 nan 0.000 0.489 20 P HA 0.035 nan 4.420 nan 0.000 0.267 20 P C 0.539 177.845 177.300 0.010 0.000 1.201 20 P CA 0.025 63.123 63.100 -0.003 0.000 0.775 20 P CB 0.410 32.075 31.700 -0.057 0.000 0.854 21 Q N -0.023 119.781 119.800 0.006 0.000 2.002 21 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 21 Q C 0.010 176.029 176.000 0.031 0.000 0.988 21 Q CA 1.139 56.952 55.803 0.016 0.000 0.843 21 Q CB -0.111 28.629 28.738 0.005 0.000 0.908 21 Q HN 0.223 nan 8.270 nan 0.000 0.420 22 V N 1.320 121.244 119.914 0.016 0.000 2.376 22 V HA 0.325 4.445 4.120 0.000 0.000 0.287 22 V C -0.914 175.178 176.094 -0.002 0.000 1.015 22 V CA -0.390 61.929 62.300 0.032 0.000 0.834 22 V CB 1.661 33.497 31.823 0.023 0.000 1.001 22 V HN 0.205 nan 8.190 nan 0.000 0.428 23 L N 4.631 125.876 121.223 0.035 0.000 2.325 23 L HA 0.652 4.992 4.340 0.000 0.000 0.281 23 L C -0.264 176.594 176.870 -0.021 0.000 1.004 23 L CA -0.232 54.554 54.840 -0.091 0.000 0.823 23 L CB 1.877 43.875 42.059 -0.101 0.000 1.236 23 L HN 0.766 nan 8.230 nan 0.000 0.415 24 E N 3.941 124.056 120.200 -0.142 0.000 2.195 24 E HA 0.478 4.828 4.350 0.000 0.000 0.271 24 E C -1.800 174.741 176.600 -0.098 0.000 0.923 24 E CA -0.581 55.825 56.400 0.011 0.000 0.790 24 E CB 1.652 31.393 29.700 0.069 0.000 1.155 24 E HN 0.389 nan 8.360 nan 0.000 0.402 25 F N 4.162 124.280 119.950 0.280 0.000 2.532 25 F HA 0.546 5.073 4.527 -0.000 0.000 0.321 25 F C -0.306 175.628 175.800 0.222 0.000 1.089 25 F CA -0.621 57.532 58.000 0.255 0.000 0.926 25 F CB 1.260 40.410 39.000 0.251 0.000 1.168 25 F HN 0.458 nan 8.300 nan 0.000 0.459 26 F N -0.207 119.742 119.950 -0.001 0.000 2.789 26 F HA 0.827 5.354 4.527 -0.000 0.000 0.319 26 F C -1.188 174.320 175.800 -0.487 0.000 1.168 26 F CA -1.490 56.397 58.000 -0.188 0.000 0.934 26 F CB 1.474 40.345 39.000 -0.214 0.000 1.375 26 F HN 0.350 nan 8.300 nan 0.000 0.480 27 S N -0.132 115.158 115.700 -0.683 0.000 2.536 27 S HA 0.526 4.996 4.470 0.000 0.000 0.271 27 S C -0.536 173.860 174.600 -0.340 0.000 1.134 27 S CA -0.574 57.076 58.200 -0.917 0.000 0.897 27 S CB 0.735 63.635 63.200 -0.501 0.000 1.094 27 S HN 0.591 nan 8.310 nan 0.000 0.473 28 F N 2.297 122.183 119.950 -0.106 0.000 2.641 28 F HA 0.230 4.757 4.527 0.000 0.000 0.298 28 F C 1.100 176.831 175.800 -0.114 0.000 1.146 28 F CA 0.549 58.388 58.000 -0.268 0.000 1.464 28 F CB -0.192 38.585 39.000 -0.371 0.000 1.101 28 F HN 0.587 nan 8.300 nan 0.000 0.585 29 F N -1.312 118.751 119.950 0.188 0.000 2.746 29 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 29 F C 1.390 177.261 175.800 0.117 0.000 1.113 29 F CA -0.554 57.533 58.000 0.146 0.000 1.367 29 F CB -0.232 38.809 39.000 0.069 0.000 1.111 29 F HN -0.157 nan 8.300 nan 0.000 0.590 30 C N 3.331 122.790 119.300 0.265 0.000 2.464 30 C HA 0.261 4.721 4.460 0.000 0.000 0.370 30 C C -0.948 174.149 174.990 0.179 0.000 1.267 30 C CA -1.911 57.206 59.018 0.166 0.000 1.781 30 C CB 0.407 28.208 27.740 0.101 0.000 2.431 30 C HN 0.144 nan 8.230 nan 0.000 0.556 31 P HA -0.103 nan 4.420 nan 0.000 0.215 31 P C 0.929 178.215 177.300 -0.023 0.000 1.157 31 P CA 1.771 64.851 63.100 -0.034 0.000 0.863 31 P CB -0.102 31.487 31.700 -0.185 0.000 0.787 32 H N -2.032 117.041 119.070 0.005 0.000 2.491 32 H HA -0.055 4.501 4.556 0.001 0.000 0.290 32 H C 1.725 176.974 175.328 -0.133 0.000 1.050 32 H CA 0.581 56.583 56.048 -0.077 0.000 1.309 32 H CB -0.543 29.091 29.762 -0.213 0.000 1.392 32 H HN 0.168 nan 8.280 nan 0.000 0.554 33 C N -0.167 119.157 119.300 0.040 0.000 2.450 33 C HA -0.127 4.333 4.460 0.000 0.000 0.279 33 C C 2.433 177.374 174.990 -0.082 0.000 1.335 33 C CA 0.412 59.480 59.018 0.083 0.000 1.749 33 C CB -0.890 27.039 27.740 0.316 0.000 1.963 33 C HN 0.614 nan 8.230 nan 0.000 0.501 34 Y N 1.861 122.001 120.300 -0.267 0.000 2.163 34 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 34 Y C 2.619 178.279 175.900 -0.401 0.000 1.136 34 Y CA 1.665 59.347 58.100 -0.696 0.000 1.147 34 Y CB -0.468 37.830 38.460 -0.270 0.000 0.987 34 Y HN 0.268 nan 8.280 nan 0.000 0.509 35 Q N -0.493 119.386 119.800 0.132 0.000 2.030 35 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 35 Q C 2.236 178.295 176.000 0.098 0.000 0.986 35 Q CA 1.685 57.576 55.803 0.147 0.000 0.843 35 Q CB -1.097 27.784 28.738 0.237 0.000 0.904 35 Q HN 0.473 nan 8.270 nan 0.000 0.420 36 F N 1.539 121.423 119.950 -0.110 0.000 2.120 36 F HA -0.205 4.322 4.527 0.000 0.000 0.300 36 F C 2.417 178.056 175.800 -0.268 0.000 1.095 36 F CA 1.226 59.140 58.000 -0.145 0.000 1.249 36 F CB -0.232 38.709 39.000 -0.100 0.000 0.995 36 F HN 0.148 nan 8.300 nan 0.000 0.480 37 E N -0.195 119.875 120.200 -0.218 0.000 2.045 37 E HA -0.097 4.253 4.350 0.000 0.000 0.190 37 E C 2.093 178.313 176.600 -0.634 0.000 0.968 37 E CA 0.863 57.015 56.400 -0.414 0.000 0.813 37 E CB -0.041 29.340 29.700 -0.533 0.000 0.780 37 E HN 0.200 nan 8.360 nan 0.000 0.455 38 E N -0.281 119.493 120.200 -0.710 0.000 2.299 38 E HA -0.017 4.333 4.350 0.000 0.000 0.193 38 E C 1.843 178.114 176.600 -0.549 0.000 0.998 38 E CA 0.297 56.297 56.400 -0.666 0.000 0.851 38 E CB 0.417 29.667 29.700 -0.751 0.000 0.795 38 E HN 0.043 nan 8.360 nan 0.000 0.492 39 V N -0.662 119.023 119.914 -0.382 0.000 3.013 39 V HA 0.017 4.137 4.120 0.000 0.000 0.238 39 V C 1.455 177.539 176.094 -0.017 0.000 1.161 39 V CA 0.369 62.602 62.300 -0.111 0.000 1.170 39 V CB 0.031 31.856 31.823 0.003 0.000 0.917 39 V HN 0.120 nan 8.190 nan 0.000 0.478 40 L N -0.516 120.646 121.223 -0.103 0.000 2.307 40 L HA 0.274 4.614 4.340 0.000 0.000 0.211 40 L C 1.023 177.914 176.870 0.035 0.000 1.099 40 L CA 0.861 55.693 54.840 -0.014 0.000 0.816 40 L CB -0.991 41.008 42.059 -0.100 0.000 0.952 40 L HN 0.472 nan 8.230 nan 0.000 0.455 41 H N -1.380 117.613 119.070 -0.128 0.000 2.692 41 H HA -0.190 4.366 4.556 -0.000 0.000 0.316 41 H C 1.542 176.770 175.328 -0.166 0.000 1.176 41 H CA 0.402 56.374 56.048 -0.127 0.000 1.142 41 H CB -1.291 28.417 29.762 -0.090 0.000 1.475 41 H HN 0.218 nan 8.280 nan 0.000 0.423 42 I N 0.259 120.710 120.570 -0.198 0.000 2.118 42 I HA -0.283 3.887 4.170 0.000 0.000 0.241 42 I C 2.312 178.330 176.117 -0.166 0.000 1.070 42 I CA 1.782 62.886 61.300 -0.327 0.000 1.327 42 I CB -0.834 36.775 38.000 -0.652 0.000 1.034 42 I HN 0.274 nan 8.210 nan 0.000 0.405 43 S N 0.683 116.325 115.700 -0.096 0.000 2.359 43 S HA -0.202 4.268 4.470 0.000 0.000 0.224 43 S C 1.602 176.195 174.600 -0.012 0.000 1.035 43 S CA 1.569 59.749 58.200 -0.034 0.000 1.018 43 S CB -0.352 62.834 63.200 -0.024 0.000 0.876 43 S HN 0.447 nan 8.310 nan 0.000 0.448 44 D N 1.393 121.794 120.400 0.000 0.000 2.117 44 D HA -0.055 4.585 4.640 0.000 0.000 0.197 44 D C 1.835 178.130 176.300 -0.008 0.000 0.987 44 D CA 0.808 54.813 54.000 0.009 0.000 0.829 44 D CB -0.518 40.298 40.800 0.027 0.000 0.961 44 D HN 0.315 nan 8.370 nan 0.000 0.460 45 N N 0.352 119.040 118.700 -0.021 0.000 2.188 45 N HA -0.089 4.651 4.740 0.000 0.000 0.184 45 N C 2.021 177.519 175.510 -0.020 0.000 1.018 45 N CA 0.442 53.473 53.050 -0.032 0.000 0.858 45 N CB 0.038 38.493 38.487 -0.053 0.000 0.989 45 N HN 0.050 nan 8.380 nan 0.000 0.426 46 V N 1.833 121.740 119.914 -0.012 0.000 2.343 46 V HA -0.200 3.920 4.120 0.000 0.000 0.247 46 V C 2.500 178.600 176.094 0.010 0.000 1.051 46 V CA 1.432 63.745 62.300 0.020 0.000 1.036 46 V CB -0.387 31.473 31.823 0.063 0.000 0.654 46 V HN 0.300 nan 8.190 nan 0.000 0.451 47 K N 0.226 120.629 120.400 0.005 0.000 2.063 47 K HA -0.237 4.083 4.320 0.000 0.000 0.208 47 K C 2.133 178.732 176.600 -0.001 0.000 1.048 47 K CA 1.672 57.962 56.287 0.004 0.000 0.928 47 K CB -0.121 32.383 32.500 0.006 0.000 0.713 47 K HN 0.331 nan 8.250 nan 0.000 0.442 48 K N 0.130 120.526 120.400 -0.006 0.000 2.360 48 K HA -0.107 4.213 4.320 0.000 0.000 0.201 48 K C 1.473 178.067 176.600 -0.009 0.000 1.046 48 K CA 1.088 57.370 56.287 -0.009 0.000 0.945 48 K CB 0.145 32.636 32.500 -0.015 0.000 0.750 48 K HN 0.040 nan 8.250 nan 0.000 0.464 49 K N -0.139 120.257 120.400 -0.008 0.000 2.374 49 K HA 0.204 4.524 4.320 0.000 0.000 0.202 49 K C -0.308 176.286 176.600 -0.010 0.000 1.040 49 K CA -0.190 56.092 56.287 -0.008 0.000 1.085 49 K CB 0.551 33.047 32.500 -0.008 0.000 0.873 49 K HN -0.018 nan 8.250 nan 0.000 0.539 50 L N 2.093 123.311 121.223 -0.009 0.000 2.436 50 L HA 0.223 4.563 4.340 0.000 0.000 0.265 50 L C -1.920 174.942 176.870 -0.013 0.000 1.168 50 L CA -1.947 52.885 54.840 -0.013 0.000 0.815 50 L CB 0.119 42.173 42.059 -0.009 0.000 1.109 50 L HN -0.073 nan 8.230 nan 0.000 0.462 51 P HA 0.059 nan 4.420 nan 0.000 0.275 51 P C -0.833 176.460 177.300 -0.010 0.000 1.270 51 P CA -0.470 62.621 63.100 -0.014 0.000 0.791 51 P CB 0.446 32.135 31.700 -0.019 0.000 1.089 52 E N -0.607 119.587 120.200 -0.009 0.000 2.313 52 E HA 0.431 4.781 4.350 0.000 0.000 0.272 52 E C 0.954 177.551 176.600 -0.006 0.000 1.038 52 E CA 0.654 57.050 56.400 -0.006 0.000 0.863 52 E CB -0.167 29.530 29.700 -0.005 0.000 1.060 52 E HN 0.635 nan 8.360 nan 0.000 0.402 53 G N 2.221 111.019 108.800 -0.004 0.000 2.162 53 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 53 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 53 G C -0.186 174.711 174.900 -0.004 0.000 0.976 53 G CA 0.299 45.397 45.100 -0.003 0.000 0.655 53 G HN 0.469 nan 8.290 nan 0.000 0.533 54 V N 1.824 121.735 119.914 -0.005 0.000 2.333 54 V HA 0.490 4.610 4.120 0.000 0.000 0.274 54 V C 0.628 176.720 176.094 -0.004 0.000 1.028 54 V CA -0.674 61.622 62.300 -0.006 0.000 0.851 54 V CB 1.573 33.389 31.823 -0.011 0.000 1.000 54 V HN 0.342 nan 8.190 nan 0.000 0.456 55 K N 5.373 125.771 120.400 -0.003 0.000 2.110 55 K HA 0.652 4.972 4.320 0.000 0.000 0.263 55 K C -0.862 175.733 176.600 -0.009 0.000 0.975 55 K CA -0.647 55.638 56.287 -0.003 0.000 0.895 55 K CB 1.359 33.859 32.500 -0.002 0.000 1.060 55 K HN 0.592 nan 8.250 nan 0.000 0.448 56 M N 1.955 121.549 119.600 -0.009 0.000 2.336 56 M HA 0.240 4.720 4.480 0.000 0.000 0.342 56 M C -0.616 175.660 176.300 -0.040 0.000 1.128 56 M CA -0.516 54.773 55.300 -0.019 0.000 1.016 56 M CB 2.217 34.817 32.600 0.001 0.000 1.665 56 M HN 0.481 nan 8.290 nan 0.000 0.445 57 T N 2.928 117.417 114.554 -0.108 0.000 2.824 57 T HA 0.388 4.738 4.350 0.000 0.000 0.282 57 T C -0.926 173.618 174.700 -0.259 0.000 0.993 57 T CA -0.717 61.258 62.100 -0.208 0.000 0.967 57 T CB 1.537 70.179 68.868 -0.376 0.000 0.960 57 T HN 0.507 nan 8.240 nan 0.000 0.441 58 K N 3.074 123.437 120.400 -0.062 0.000 2.323 58 K HA 0.539 4.859 4.320 0.000 0.000 0.259 58 K C -1.588 175.264 176.600 0.419 0.000 0.947 58 K CA -0.642 55.702 56.287 0.095 0.000 0.819 58 K CB 0.843 33.472 32.500 0.215 0.000 1.109 58 K HN 0.429 nan 8.250 nan 0.000 0.429 59 Y N 1.505 121.923 120.300 0.196 0.000 2.485 59 Y HA 0.271 4.822 4.550 0.000 0.000 0.345 59 Y C 0.289 176.233 175.900 0.074 0.000 0.998 59 Y CA -1.206 57.040 58.100 0.243 0.000 1.059 59 Y CB 1.222 39.742 38.460 0.099 0.000 1.234 59 Y HN 0.549 nan 8.280 nan 0.000 0.461 60 H N 1.958 121.001 119.070 -0.045 0.000 2.505 60 H HA 0.612 5.168 4.556 0.000 0.000 0.351 60 H C -0.819 174.399 175.328 -0.184 0.000 1.151 60 H CA -0.368 55.347 56.048 -0.555 0.000 1.339 60 H CB 1.756 31.189 29.762 -0.547 0.000 1.483 60 H HN 0.560 nan 8.280 nan 0.000 0.558 61 V N 1.682 121.188 119.914 -0.680 0.000 2.919 61 V HA 0.302 4.422 4.120 0.000 0.000 0.316 61 V C 0.318 176.179 176.094 -0.389 0.000 1.077 61 V CA -0.964 61.057 62.300 -0.466 0.000 0.977 61 V CB 1.941 33.271 31.823 -0.822 0.000 1.039 61 V HN 0.720 nan 8.190 nan 0.000 0.441 62 N N 1.228 119.801 118.700 -0.211 0.000 2.409 62 N HA 0.072 4.812 4.740 0.000 0.000 0.174 62 N C 1.193 176.659 175.510 -0.073 0.000 1.037 62 N CA 1.292 54.303 53.050 -0.064 0.000 0.898 62 N CB -0.315 38.192 38.487 0.033 0.000 1.010 62 N HN 0.944 nan 8.380 nan 0.000 0.445 63 F N -0.099 119.814 119.950 -0.062 0.000 2.788 63 F HA 0.290 4.817 4.527 -0.000 0.000 0.300 63 F C 0.216 175.965 175.800 -0.085 0.000 1.229 63 F CA -0.001 57.957 58.000 -0.070 0.000 1.446 63 F CB -0.684 38.275 39.000 -0.069 0.000 1.118 63 F HN -0.200 nan 8.300 nan 0.000 0.579 64 M N 0.092 119.611 119.600 -0.136 0.000 2.446 64 M HA 0.509 4.989 4.480 0.000 0.000 0.294 64 M C 0.778 176.855 176.300 -0.371 0.000 1.158 64 M CA -0.273 54.934 55.300 -0.154 0.000 0.899 64 M CB 2.323 34.858 32.600 -0.109 0.000 1.687 64 M HN 0.133 nan 8.290 nan 0.000 0.455 65 G N 1.177 109.592 108.800 -0.642 0.000 2.159 65 G HA2 -0.121 3.839 3.960 0.000 0.000 0.256 65 G HA3 -0.121 3.839 3.960 0.000 0.000 0.256 65 G C 0.637 175.242 174.900 -0.491 0.000 0.977 65 G CA 0.447 44.848 45.100 -1.165 0.000 0.652 65 G HN 1.521 nan 8.290 nan 0.000 0.531 66 G N 0.219 108.871 108.800 -0.247 0.000 2.665 66 G HA2 -0.471 3.489 3.960 0.000 0.000 0.326 66 G HA3 -0.471 3.489 3.960 0.000 0.000 0.326 66 G C 1.037 175.908 174.900 -0.049 0.000 1.231 66 G CA 1.323 46.357 45.100 -0.110 0.000 0.992 66 G HN 0.685 nan 8.290 nan 0.000 0.549 67 D N 0.071 120.459 120.400 -0.020 0.000 2.078 67 D HA -0.032 4.608 4.640 0.000 0.000 0.193 67 D C 2.767 179.111 176.300 0.074 0.000 0.990 67 D CA 1.424 55.442 54.000 0.029 0.000 0.827 67 D CB -0.215 40.607 40.800 0.035 0.000 0.975 67 D HN 0.289 nan 8.370 nan 0.000 0.451 68 L N 0.731 122.011 121.223 0.095 0.000 2.081 68 L HA -0.169 4.171 4.340 0.000 0.000 0.212 68 L C 2.514 179.549 176.870 0.276 0.000 1.080 68 L CA 1.505 56.471 54.840 0.209 0.000 0.754 68 L CB -0.709 41.552 42.059 0.336 0.000 0.893 68 L HN 0.107 nan 8.230 nan 0.000 0.433 69 G N -0.149 108.756 108.800 0.176 0.000 2.476 69 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 69 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 69 G C 1.651 176.674 174.900 0.205 0.000 1.164 69 G CA 0.726 45.957 45.100 0.217 0.000 0.768 69 G HN 0.342 nan 8.290 nan 0.000 0.560 70 K N 0.173 120.645 120.400 0.120 0.000 2.097 70 K HA -0.041 4.280 4.320 0.000 0.000 0.205 70 K C 2.092 178.757 176.600 0.109 0.000 1.050 70 K CA 1.042 57.386 56.287 0.095 0.000 0.938 70 K CB -0.156 32.375 32.500 0.053 0.000 0.718 70 K HN 0.140 nan 8.250 nan 0.000 0.442 71 D N 1.395 121.892 120.400 0.162 0.000 2.123 71 D HA -0.137 4.503 4.640 0.000 0.000 0.196 71 D C 1.954 178.401 176.300 0.245 0.000 0.992 71 D CA 1.029 55.187 54.000 0.262 0.000 0.833 71 D CB -0.095 40.871 40.800 0.277 0.000 0.954 71 D HN 0.121 nan 8.370 nan 0.000 0.455 72 L N 0.431 121.746 121.223 0.154 0.000 2.141 72 L HA -0.122 4.218 4.340 0.000 0.000 0.209 72 L C 2.470 179.244 176.870 -0.160 0.000 1.094 72 L CA 0.944 55.782 54.840 -0.003 0.000 0.763 72 L CB -0.370 41.654 42.059 -0.058 0.000 0.908 72 L HN -0.008 nan 8.230 nan 0.000 0.437 73 T N -1.300 113.224 114.554 -0.050 0.000 2.821 73 T HA -0.253 4.097 4.350 0.000 0.000 0.267 73 T C 1.824 176.578 174.700 0.090 0.000 1.046 73 T CA 1.261 63.412 62.100 0.086 0.000 1.139 73 T CB -0.058 68.920 68.868 0.185 0.000 0.871 73 T HN 0.344 nan 8.240 nan 0.000 0.454 74 Q N 0.457 120.258 119.800 0.003 0.000 2.083 74 Q HA -0.007 4.333 4.340 0.000 0.000 0.198 74 Q C 2.528 178.509 176.000 -0.033 0.000 0.969 74 Q CA 1.233 56.932 55.803 -0.172 0.000 0.838 74 Q CB -0.269 28.148 28.738 -0.534 0.000 0.900 74 Q HN 0.523 nan 8.270 nan 0.000 0.436 75 A N 0.880 123.837 122.820 0.230 0.000 1.908 75 A HA -0.226 4.094 4.320 0.000 0.000 0.218 75 A C 1.852 179.671 177.584 0.392 0.000 1.181 75 A CA 1.308 53.551 52.037 0.343 0.000 0.627 75 A CB -1.433 17.808 19.000 0.402 0.000 0.818 75 A HN 0.818 nan 8.150 nan 0.000 0.445 76 W N 0.550 121.967 121.300 0.194 0.000 2.358 76 W HA -0.186 4.473 4.660 -0.000 0.000 0.303 76 W C 2.363 179.001 176.519 0.198 0.000 1.208 76 W CA 1.723 59.227 57.345 0.266 0.000 1.274 76 W CB -0.160 29.446 29.460 0.242 0.000 1.138 76 W HN 0.444 nan 8.180 nan 0.000 0.515 77 A N 0.174 123.067 122.820 0.123 0.000 1.940 77 A HA -0.191 4.129 4.320 0.000 0.000 0.219 77 A C 2.011 179.543 177.584 -0.087 0.000 1.176 77 A CA 2.106 54.123 52.037 -0.033 0.000 0.631 77 A CB -1.123 17.840 19.000 -0.063 0.000 0.814 77 A HN 0.148 nan 8.150 nan 0.000 0.446 78 V N -0.304 119.574 119.914 -0.061 0.000 2.358 78 V HA -0.228 3.892 4.120 0.000 0.000 0.246 78 V C 3.042 179.149 176.094 0.023 0.000 1.047 78 V CA 1.876 64.126 62.300 -0.084 0.000 1.035 78 V CB -1.128 30.566 31.823 -0.214 0.000 0.658 78 V HN 0.621 nan 8.190 nan 0.000 0.452 79 A N -0.680 122.204 122.820 0.107 0.000 1.902 79 A HA -0.217 4.103 4.320 0.000 0.000 0.217 79 A C 2.246 179.725 177.584 -0.175 0.000 1.181 79 A CA 2.101 54.177 52.037 0.065 0.000 0.623 79 A CB -0.439 18.536 19.000 -0.042 0.000 0.818 79 A HN 0.484 nan 8.150 nan 0.000 0.443 80 M N -0.700 118.708 119.600 -0.320 0.000 2.132 80 M HA -0.127 4.353 4.480 0.000 0.000 0.263 80 M C 2.557 178.792 176.300 -0.107 0.000 1.065 80 M CA 1.438 56.586 55.300 -0.253 0.000 1.122 80 M CB -0.427 32.029 32.600 -0.240 0.000 1.365 80 M HN 0.482 nan 8.290 nan 0.000 0.411 81 A N 0.267 123.040 122.820 -0.079 0.000 1.930 81 A HA -0.081 4.239 4.320 0.000 0.000 0.217 81 A C 1.997 179.568 177.584 -0.022 0.000 1.175 81 A CA 1.259 53.269 52.037 -0.044 0.000 0.627 81 A CB -0.742 18.226 19.000 -0.053 0.000 0.815 81 A HN 0.481 nan 8.150 nan 0.000 0.443 82 L N -1.428 119.791 121.223 -0.007 0.000 2.509 82 L HA 0.173 4.513 4.340 0.000 0.000 0.222 82 L C 1.597 178.476 176.870 0.015 0.000 1.123 82 L CA 0.505 55.359 54.840 0.025 0.000 0.856 82 L CB -0.364 41.743 42.059 0.081 0.000 0.985 82 L HN 0.572 nan 8.230 nan 0.000 0.456 83 G N 0.994 109.785 108.800 -0.015 0.000 2.198 83 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 83 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 83 G C 0.535 175.426 174.900 -0.014 0.000 1.042 83 G CA 0.373 45.459 45.100 -0.024 0.000 0.791 83 G HN 0.332 nan 8.290 nan 0.000 0.502 84 V N -3.322 116.584 119.914 -0.012 0.000 3.121 84 V HA 0.482 4.602 4.120 0.000 0.000 0.344 84 V C 1.663 177.732 176.094 -0.043 0.000 1.390 84 V CA 0.827 63.123 62.300 -0.007 0.000 1.177 84 V CB 0.309 32.154 31.823 0.037 0.000 1.163 84 V HN 0.250 nan 8.190 nan 0.000 0.484 85 E N 1.341 121.493 120.200 -0.079 0.000 2.086 85 E HA -0.229 4.121 4.350 0.000 0.000 0.200 85 E C 1.594 178.247 176.600 0.088 0.000 1.012 85 E CA 2.216 58.585 56.400 -0.053 0.000 0.812 85 E CB -0.232 29.425 29.700 -0.071 0.000 0.743 85 E HN 0.633 nan 8.360 nan 0.000 0.453 86 D N -0.006 120.428 120.400 0.056 0.000 2.310 86 D HA -0.089 4.551 4.640 0.000 0.000 0.212 86 D C 1.393 177.715 176.300 0.035 0.000 0.965 86 D CA 0.783 54.821 54.000 0.063 0.000 0.879 86 D CB -0.001 40.825 40.800 0.043 0.000 0.921 86 D HN 0.205 nan 8.370 nan 0.000 0.510 87 K N 0.223 120.621 120.400 -0.003 0.000 2.211 87 K HA 0.000 4.320 4.320 0.000 0.000 0.201 87 K C 1.968 178.516 176.600 -0.087 0.000 1.052 87 K CA 0.567 56.829 56.287 -0.042 0.000 0.973 87 K CB 0.618 33.081 32.500 -0.062 0.000 0.766 87 K HN 0.126 nan 8.250 nan 0.000 0.466 88 V N -2.805 117.041 119.914 -0.113 0.000 3.661 88 V HA 0.067 4.187 4.120 0.000 0.000 0.271 88 V C 1.696 177.797 176.094 0.013 0.000 1.315 88 V CA 0.356 62.537 62.300 -0.199 0.000 1.072 88 V CB 0.170 31.601 31.823 -0.653 0.000 0.830 88 V HN -0.011 nan 8.190 nan 0.000 0.443 89 T N 1.849 116.533 114.554 0.217 0.000 2.652 89 T HA -0.181 4.169 4.350 0.000 0.000 0.267 89 T C 1.962 176.869 174.700 0.345 0.000 1.039 89 T CA 2.337 64.681 62.100 0.407 0.000 1.153 89 T CB -0.360 68.744 68.868 0.393 0.000 0.863 89 T HN 0.380 nan 8.240 nan 0.000 0.428 90 V N 2.784 122.816 119.914 0.197 0.000 2.261 90 V HA -0.116 4.004 4.120 0.000 0.000 0.246 90 V C -0.332 175.828 176.094 0.110 0.000 1.047 90 V CA 1.776 64.162 62.300 0.143 0.000 1.015 90 V CB -1.633 30.226 31.823 0.060 0.000 0.642 90 V HN 0.425 nan 8.190 nan 0.000 0.446 91 P HA -0.110 nan 4.420 nan 0.000 0.220 91 P C 1.857 179.128 177.300 -0.048 0.000 1.148 91 P CA 1.341 64.436 63.100 -0.009 0.000 0.803 91 P CB 0.027 31.691 31.700 -0.060 0.000 0.782 92 L N -2.207 118.935 121.223 -0.135 0.000 2.044 92 L HA -0.099 4.241 4.340 0.000 0.000 0.205 92 L C 2.641 179.390 176.870 -0.202 0.000 1.075 92 L CA 1.242 55.843 54.840 -0.398 0.000 0.747 92 L CB -0.965 40.466 42.059 -1.047 0.000 0.903 92 L HN -0.155 nan 8.230 nan 0.000 0.435 93 F N 0.813 120.818 119.950 0.092 0.000 2.126 93 F HA -0.217 4.310 4.527 0.000 0.000 0.299 93 F C 2.609 178.574 175.800 0.274 0.000 1.096 93 F CA 1.475 59.642 58.000 0.279 0.000 1.255 93 F CB -0.331 38.732 39.000 0.105 0.000 0.997 93 F HN 0.116 nan 8.300 nan 0.000 0.479 94 E N -0.703 119.721 120.200 0.373 0.000 2.072 94 E HA -0.107 4.243 4.350 0.000 0.000 0.190 94 E C 2.600 179.289 176.600 0.149 0.000 0.982 94 E CA 0.906 57.482 56.400 0.293 0.000 0.803 94 E CB -0.695 29.115 29.700 0.183 0.000 0.755 94 E HN 0.462 nan 8.360 nan 0.000 0.453 95 G N 1.391 110.230 108.800 0.064 0.000 2.446 95 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 95 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 95 G C 1.777 176.667 174.900 -0.016 0.000 1.168 95 G CA 0.905 46.004 45.100 -0.002 0.000 0.771 95 G HN 0.116 nan 8.290 nan 0.000 0.551 96 V N 0.217 120.105 119.914 -0.045 0.000 2.323 96 V HA -0.144 3.976 4.120 0.000 0.000 0.244 96 V C 2.757 178.835 176.094 -0.028 0.000 1.041 96 V CA 2.156 64.382 62.300 -0.123 0.000 1.025 96 V CB -0.383 31.238 31.823 -0.336 0.000 0.656 96 V HN 0.423 nan 8.190 nan 0.000 0.451 97 Q N -0.868 118.988 119.800 0.092 0.000 2.349 97 Q HA 0.022 4.362 4.340 0.000 0.000 0.209 97 Q C 2.142 178.121 176.000 -0.034 0.000 0.920 97 Q CA 0.475 56.300 55.803 0.037 0.000 0.901 97 Q CB 0.324 29.083 28.738 0.035 0.000 1.021 97 Q HN 0.533 nan 8.270 nan 0.000 0.519 98 K N 0.702 121.123 120.400 0.035 0.000 2.102 98 K HA -0.043 4.277 4.320 0.000 0.000 0.206 98 K C 2.159 178.770 176.600 0.017 0.000 1.031 98 K CA 1.622 57.914 56.287 0.009 0.000 0.962 98 K CB 0.154 32.708 32.500 0.090 0.000 0.811 98 K HN 0.160 nan 8.250 nan 0.000 0.453 99 T N -1.285 113.290 114.554 0.035 0.000 2.978 99 T HA -0.003 4.347 4.350 0.000 0.000 0.262 99 T C 0.374 175.083 174.700 0.015 0.000 1.063 99 T CA 0.317 62.430 62.100 0.022 0.000 1.140 99 T CB -0.079 68.802 68.868 0.022 0.000 0.886 99 T HN 0.388 nan 8.240 nan 0.000 0.470 100 Q N 1.039 120.848 119.800 0.016 0.000 2.468 100 Q HA -0.157 4.183 4.340 0.000 0.000 0.289 100 Q C 0.466 176.473 176.000 0.013 0.000 1.299 100 Q CA 0.893 56.705 55.803 0.015 0.000 0.838 100 Q CB -2.549 26.203 28.738 0.022 0.000 1.195 100 Q HN 0.883 nan 8.270 nan 0.000 0.456 101 T N -3.509 111.047 114.554 0.003 0.000 3.069 101 T HA 0.357 4.707 4.350 0.000 0.000 0.252 101 T C 0.676 175.370 174.700 -0.009 0.000 1.053 101 T CA -0.203 61.895 62.100 -0.002 0.000 0.964 101 T CB 0.354 69.219 68.868 -0.006 0.000 1.005 101 T HN 0.316 nan 8.240 nan 0.000 0.532 102 I N 2.362 122.923 120.570 -0.015 0.000 2.291 102 I HA 0.404 4.574 4.170 0.000 0.000 0.290 102 I C 0.985 177.113 176.117 0.018 0.000 1.050 102 I CA -0.615 60.672 61.300 -0.022 0.000 1.245 102 I CB 0.959 38.919 38.000 -0.066 0.000 1.405 102 I HN 0.091 nan 8.210 nan 0.000 0.478 103 R N 2.930 123.445 120.500 0.025 0.000 2.453 103 R HA 0.188 4.528 4.340 0.000 0.000 0.233 103 R C 0.169 176.499 176.300 0.051 0.000 0.895 103 R CA 0.023 56.154 56.100 0.051 0.000 1.028 103 R CB 0.781 31.103 30.300 0.036 0.000 1.255 103 R HN 0.675 nan 8.270 nan 0.000 0.571 104 S N -1.584 114.131 115.700 0.025 0.000 2.671 104 S HA 0.564 5.034 4.470 0.000 0.000 0.277 104 S C 0.576 175.171 174.600 -0.008 0.000 1.165 104 S CA -0.418 57.793 58.200 0.018 0.000 0.822 104 S CB 1.561 64.760 63.200 -0.002 0.000 1.150 104 S HN -0.022 nan 8.310 nan 0.000 0.479 105 A N 1.217 124.024 122.820 -0.021 0.000 2.019 105 A HA 0.019 4.339 4.320 0.000 0.000 0.219 105 A C 2.171 179.638 177.584 -0.194 0.000 1.164 105 A CA 2.024 54.004 52.037 -0.096 0.000 0.644 105 A CB -1.456 17.482 19.000 -0.103 0.000 0.805 105 A HN 1.396 nan 8.150 nan 0.000 0.449 106 S N 0.031 115.643 115.700 -0.147 0.000 2.406 106 S HA -0.123 4.347 4.470 0.000 0.000 0.228 106 S C 1.303 175.814 174.600 -0.148 0.000 1.020 106 S CA 1.068 59.168 58.200 -0.167 0.000 0.965 106 S CB -0.345 62.784 63.200 -0.117 0.000 0.798 106 S HN 0.507 nan 8.310 nan 0.000 0.488 107 D N 2.035 122.375 120.400 -0.099 0.000 2.144 107 D HA 0.048 4.688 4.640 0.000 0.000 0.200 107 D C 1.886 178.135 176.300 -0.086 0.000 0.978 107 D CA 0.921 54.874 54.000 -0.078 0.000 0.833 107 D CB -0.335 40.438 40.800 -0.045 0.000 0.961 107 D HN 0.441 nan 8.370 nan 0.000 0.470 108 I N 0.567 121.085 120.570 -0.086 0.000 2.252 108 I HA -0.212 3.958 4.170 0.000 0.000 0.245 108 I C 2.627 178.693 176.117 -0.085 0.000 1.102 108 I CA 0.757 62.036 61.300 -0.035 0.000 1.385 108 I CB -0.174 37.827 38.000 0.002 0.000 1.064 108 I HN -0.087 nan 8.210 nan 0.000 0.414 109 R N 1.076 121.377 120.500 -0.332 0.000 2.081 109 R HA -0.203 4.137 4.340 0.000 0.000 0.235 109 R C 1.829 177.883 176.300 -0.410 0.000 1.131 109 R CA 1.920 57.587 56.100 -0.721 0.000 0.960 109 R CB -0.180 29.722 30.300 -0.664 0.000 0.856 109 R HN 0.282 nan 8.270 nan 0.000 0.436 110 D N -0.066 120.200 120.400 -0.224 0.000 2.149 110 D HA -0.144 4.496 4.640 0.000 0.000 0.198 110 D C 1.889 178.136 176.300 -0.089 0.000 0.990 110 D CA 1.164 55.081 54.000 -0.138 0.000 0.839 110 D CB -0.117 40.624 40.800 -0.099 0.000 0.948 110 D HN 0.106 nan 8.370 nan 0.000 0.460 111 V N 0.468 120.349 119.914 -0.056 0.000 2.343 111 V HA -0.229 3.891 4.120 0.000 0.000 0.247 111 V C 2.125 178.177 176.094 -0.070 0.000 1.051 111 V CA 1.265 63.529 62.300 -0.060 0.000 1.036 111 V CB -0.515 31.262 31.823 -0.077 0.000 0.654 111 V HN 0.062 nan 8.190 nan 0.000 0.451 112 F N -0.245 119.581 119.950 -0.207 0.000 2.113 112 F HA -0.088 4.439 4.527 0.000 0.000 0.297 112 F C 2.205 177.926 175.800 -0.133 0.000 1.103 112 F CA 1.504 59.411 58.000 -0.155 0.000 1.248 112 F CB -0.575 38.298 39.000 -0.211 0.000 0.999 112 F HN 0.044 nan 8.300 nan 0.000 0.475 113 I N -0.187 120.379 120.570 -0.006 0.000 2.286 113 I HA -0.329 3.841 4.170 0.000 0.000 0.248 113 I C 2.402 178.506 176.117 -0.022 0.000 1.115 113 I CA 1.425 62.709 61.300 -0.027 0.000 1.392 113 I CB -0.561 37.390 38.000 -0.081 0.000 1.065 113 I HN 0.281 nan 8.210 nan 0.000 0.418 114 N N 1.295 119.973 118.700 -0.038 0.000 2.244 114 N HA -0.118 4.622 4.740 0.000 0.000 0.183 114 N C 1.732 177.222 175.510 -0.034 0.000 1.016 114 N CA 1.165 54.193 53.050 -0.037 0.000 0.866 114 N CB 0.161 38.621 38.487 -0.045 0.000 0.980 114 N HN 0.306 nan 8.380 nan 0.000 0.430 115 A N -0.145 122.647 122.820 -0.046 0.000 2.235 115 A HA 0.276 4.596 4.320 0.000 0.000 0.208 115 A C 1.423 178.996 177.584 -0.019 0.000 1.172 115 A CA 1.023 53.027 52.037 -0.054 0.000 0.786 115 A CB -0.290 18.637 19.000 -0.121 0.000 0.804 115 A HN 0.465 nan 8.150 nan 0.000 0.479 116 G N -1.664 107.137 108.800 0.002 0.000 2.201 116 G HA2 -0.163 3.797 3.960 0.000 0.000 0.212 116 G HA3 -0.163 3.797 3.960 0.000 0.000 0.212 116 G C -0.048 174.880 174.900 0.045 0.000 0.994 116 G CA -0.012 45.099 45.100 0.018 0.000 0.644 116 G HN 0.305 nan 8.290 nan 0.000 0.508 117 I N 2.177 122.795 120.570 0.080 0.000 2.441 117 I HA 0.314 4.484 4.170 0.000 0.000 0.287 117 I C 0.906 177.084 176.117 0.101 0.000 1.049 117 I CA -0.229 61.149 61.300 0.131 0.000 1.381 117 I CB 1.064 39.224 38.000 0.267 0.000 1.409 117 I HN 0.034 nan 8.210 nan 0.000 0.523 118 K N 4.388 124.842 120.400 0.089 0.000 2.350 118 K HA 0.162 4.482 4.320 0.000 0.000 0.279 118 K C 1.319 177.971 176.600 0.086 0.000 1.027 118 K CA 0.259 56.586 56.287 0.066 0.000 0.969 118 K CB 0.589 33.121 32.500 0.053 0.000 0.954 118 K HN 0.864 nan 8.250 nan 0.000 0.474 119 G N 3.059 111.890 108.800 0.052 0.000 2.513 119 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 119 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 119 G C 1.229 176.182 174.900 0.088 0.000 1.160 119 G CA 1.166 46.299 45.100 0.055 0.000 0.767 119 G HN 0.890 nan 8.290 nan 0.000 0.571 120 E N 0.490 120.726 120.200 0.060 0.000 2.118 120 E HA -0.195 4.155 4.350 0.000 0.000 0.195 120 E C 2.131 178.768 176.600 0.062 0.000 0.992 120 E CA 1.432 57.863 56.400 0.052 0.000 0.804 120 E CB -0.465 29.256 29.700 0.035 0.000 0.741 120 E HN 0.648 nan 8.360 nan 0.000 0.458 121 E N -0.026 120.220 120.200 0.076 0.000 2.107 121 E HA -0.191 4.159 4.350 0.000 0.000 0.191 121 E C 1.943 178.592 176.600 0.082 0.000 0.982 121 E CA 0.753 57.197 56.400 0.073 0.000 0.809 121 E CB -0.178 29.571 29.700 0.082 0.000 0.756 121 E HN 0.411 nan 8.360 nan 0.000 0.459 122 Y N 1.721 122.021 120.300 -0.001 0.000 2.184 122 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 122 Y C 1.797 177.688 175.900 -0.015 0.000 1.129 122 Y CA 1.969 60.047 58.100 -0.036 0.000 1.144 122 Y CB -0.043 38.364 38.460 -0.087 0.000 0.995 122 Y HN 0.039 nan 8.280 nan 0.000 0.513 123 D N 0.349 120.800 120.400 0.085 0.000 2.144 123 D HA -0.186 4.454 4.640 0.000 0.000 0.199 123 D C 2.256 178.568 176.300 0.020 0.000 0.984 123 D CA 1.421 55.446 54.000 0.041 0.000 0.834 123 D CB -0.593 40.246 40.800 0.064 0.000 0.955 123 D HN 0.501 nan 8.370 nan 0.000 0.465 124 A N 1.190 124.013 122.820 0.006 0.000 1.877 124 A HA -0.050 4.270 4.320 0.000 0.000 0.216 124 A C 2.346 179.906 177.584 -0.040 0.000 1.186 124 A CA 2.313 54.349 52.037 -0.003 0.000 0.620 124 A CB -0.747 18.257 19.000 0.007 0.000 0.822 124 A HN 0.244 nan 8.150 nan 0.000 0.443 125 A N -1.387 121.385 122.820 -0.080 0.000 1.898 125 A HA -0.176 4.144 4.320 0.000 0.000 0.216 125 A C 2.113 179.594 177.584 -0.171 0.000 1.181 125 A CA 1.329 53.290 52.037 -0.126 0.000 0.620 125 A CB -0.974 17.936 19.000 -0.149 0.000 0.819 125 A HN 0.857 nan 8.150 nan 0.000 0.442 126 W N 1.207 122.240 121.300 -0.445 0.000 2.325 126 W HA -0.177 4.483 4.660 -0.000 0.000 0.299 126 W C 1.011 177.358 176.519 -0.286 0.000 1.215 126 W CA 1.937 59.017 57.345 -0.443 0.000 1.244 126 W CB -0.208 28.943 29.460 -0.515 0.000 1.140 126 W HN 0.406 nan 8.180 nan 0.000 0.523 127 N N 0.677 119.316 118.700 -0.101 0.000 2.373 127 N HA -0.073 4.667 4.740 0.000 0.000 0.181 127 N C 0.837 176.173 175.510 -0.290 0.000 1.082 127 N CA 0.819 53.756 53.050 -0.188 0.000 0.885 127 N CB 0.008 38.476 38.487 -0.032 0.000 0.977 127 N HN -0.030 nan 8.380 nan 0.000 0.462 128 S N -0.164 115.401 115.700 -0.224 0.000 2.576 128 S HA 0.111 4.581 4.470 0.000 0.000 0.272 128 S C 0.998 175.414 174.600 -0.307 0.000 1.352 128 S CA -0.343 57.752 58.200 -0.175 0.000 1.021 128 S CB 0.323 63.474 63.200 -0.082 0.000 0.887 128 S HN 0.043 nan 8.310 nan 0.000 0.542 129 F N 0.902 120.803 119.950 -0.081 0.000 2.512 129 F HA 0.082 4.609 4.527 -0.000 0.000 0.296 129 F C 2.357 178.111 175.800 -0.076 0.000 1.110 129 F CA 0.387 58.340 58.000 -0.078 0.000 1.446 129 F CB -0.390 38.576 39.000 -0.055 0.000 1.092 129 F HN 0.426 nan 8.300 nan 0.000 0.554 130 V N -0.790 119.162 119.914 0.063 0.000 2.295 130 V HA -0.262 3.858 4.120 0.000 0.000 0.246 130 V C 2.267 178.331 176.094 -0.050 0.000 1.049 130 V CA 1.591 63.898 62.300 0.013 0.000 1.024 130 V CB -0.547 31.278 31.823 0.004 0.000 0.648 130 V HN 0.124 nan 8.190 nan 0.000 0.447 131 V N -0.627 119.218 119.914 -0.114 0.000 2.515 131 V HA -0.261 3.859 4.120 0.000 0.000 0.250 131 V C 2.404 178.383 176.094 -0.192 0.000 1.058 131 V CA 1.962 64.159 62.300 -0.172 0.000 1.064 131 V CB -0.579 31.090 31.823 -0.255 0.000 0.675 131 V HN 0.521 nan 8.190 nan 0.000 0.461 132 K N 0.558 120.833 120.400 -0.209 0.000 2.057 132 K HA -0.158 4.162 4.320 0.000 0.000 0.207 132 K C 2.364 178.911 176.600 -0.089 0.000 1.049 132 K CA 1.762 57.935 56.287 -0.189 0.000 0.931 132 K CB -0.283 32.086 32.500 -0.218 0.000 0.714 132 K HN 0.656 nan 8.250 nan 0.000 0.440 133 S N 0.635 116.313 115.700 -0.036 0.000 2.402 133 S HA -0.097 4.373 4.470 0.000 0.000 0.229 133 S C 1.848 176.423 174.600 -0.040 0.000 1.021 133 S CA 0.665 58.856 58.200 -0.015 0.000 0.974 133 S CB -0.261 62.948 63.200 0.015 0.000 0.800 133 S HN 0.040 nan 8.310 nan 0.000 0.484 134 L N 1.654 122.843 121.223 -0.057 0.000 2.093 134 L HA 0.084 4.424 4.340 0.000 0.000 0.208 134 L C 2.617 179.426 176.870 -0.100 0.000 1.085 134 L CA 0.939 55.739 54.840 -0.067 0.000 0.755 134 L CB -1.053 40.970 42.059 -0.061 0.000 0.904 134 L HN 0.227 nan 8.230 nan 0.000 0.435 135 V N -0.600 119.252 119.914 -0.103 0.000 2.358 135 V HA -0.250 3.870 4.120 0.000 0.000 0.246 135 V C 2.679 178.720 176.094 -0.088 0.000 1.047 135 V CA 1.450 63.691 62.300 -0.098 0.000 1.035 135 V CB -0.973 30.775 31.823 -0.125 0.000 0.658 135 V HN 0.492 nan 8.190 nan 0.000 0.452 136 A N -0.813 121.963 122.820 -0.073 0.000 1.902 136 A HA -0.322 3.998 4.320 0.000 0.000 0.217 136 A C 2.240 179.790 177.584 -0.056 0.000 1.181 136 A CA 2.192 54.199 52.037 -0.049 0.000 0.623 136 A CB -0.574 18.409 19.000 -0.029 0.000 0.818 136 A HN 0.605 nan 8.150 nan 0.000 0.443 137 Q N -0.624 119.129 119.800 -0.079 0.000 2.061 137 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 137 Q C 2.238 178.104 176.000 -0.223 0.000 0.984 137 Q CA 1.987 57.734 55.803 -0.093 0.000 0.846 137 Q CB -0.180 28.509 28.738 -0.082 0.000 0.902 137 Q HN 0.805 nan 8.270 nan 0.000 0.421 138 Q N -0.066 119.496 119.800 -0.396 0.000 2.084 138 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 138 Q C 1.957 177.921 176.000 -0.059 0.000 0.978 138 Q CA 1.534 57.029 55.803 -0.514 0.000 0.844 138 Q CB 0.024 28.552 28.738 -0.349 0.000 0.898 138 Q HN 0.473 nan 8.270 nan 0.000 0.426 139 E N 0.661 120.841 120.200 -0.034 0.000 2.072 139 E HA -0.164 4.186 4.350 0.000 0.000 0.191 139 E C 1.993 178.616 176.600 0.039 0.000 0.985 139 E CA 0.641 57.054 56.400 0.021 0.000 0.801 139 E CB 0.019 29.720 29.700 0.002 0.000 0.750 139 E HN 0.138 nan 8.360 nan 0.000 0.452 140 K N 0.773 121.189 120.400 0.027 0.000 2.057 140 K HA -0.142 4.178 4.320 0.000 0.000 0.207 140 K C 2.136 178.788 176.600 0.085 0.000 1.049 140 K CA 1.120 57.431 56.287 0.041 0.000 0.931 140 K CB -0.112 32.407 32.500 0.032 0.000 0.714 140 K HN 0.061 nan 8.250 nan 0.000 0.440 141 A N 1.123 124.042 122.820 0.165 0.000 1.908 141 A HA -0.138 4.182 4.320 0.000 0.000 0.218 141 A C 2.332 180.095 177.584 0.299 0.000 1.181 141 A CA 2.100 54.325 52.037 0.313 0.000 0.627 141 A CB -0.704 18.643 19.000 0.577 0.000 0.818 141 A HN 0.451 nan 8.150 nan 0.000 0.445 142 A N -0.370 122.580 122.820 0.217 0.000 1.933 142 A HA 0.185 4.505 4.320 0.000 0.000 0.218 142 A C 2.457 179.973 177.584 -0.114 0.000 1.175 142 A CA 2.014 53.956 52.037 -0.158 0.000 0.628 142 A CB -0.861 18.068 19.000 -0.118 0.000 0.814 142 A HN 1.024 nan 8.150 nan 0.000 0.444 143 A N -0.013 122.791 122.820 -0.028 0.000 1.897 143 A HA -0.124 4.196 4.320 0.000 0.000 0.215 143 A C 1.743 179.299 177.584 -0.046 0.000 1.181 143 A CA 1.665 53.680 52.037 -0.036 0.000 0.620 143 A CB -0.529 18.464 19.000 -0.012 0.000 0.821 143 A HN 0.422 nan 8.150 nan 0.000 0.443 144 D N -0.147 120.236 120.400 -0.029 0.000 2.158 144 D HA -0.138 4.502 4.640 0.000 0.000 0.197 144 D C 1.887 178.132 176.300 -0.091 0.000 0.995 144 D CA 1.996 55.972 54.000 -0.040 0.000 0.846 144 D CB -0.270 40.521 40.800 -0.015 0.000 0.941 144 D HN 0.493 nan 8.370 nan 0.000 0.456 145 V N -2.733 117.084 119.914 -0.161 0.000 3.647 145 V HA 0.160 4.280 4.120 0.000 0.000 0.279 145 V C 0.364 176.374 176.094 -0.139 0.000 1.314 145 V CA -0.130 62.022 62.300 -0.247 0.000 1.125 145 V CB -0.525 30.892 31.823 -0.678 0.000 0.907 145 V HN 0.081 nan 8.190 nan 0.000 0.434 146 Q N -0.216 119.518 119.800 -0.111 0.000 2.453 146 Q HA -0.215 4.125 4.340 0.000 0.000 0.294 146 Q C -0.043 175.900 176.000 -0.095 0.000 1.295 146 Q CA 0.688 56.440 55.803 -0.086 0.000 0.853 146 Q CB -1.433 27.274 28.738 -0.051 0.000 1.193 146 Q HN 0.690 nan 8.270 nan 0.000 0.461 147 L N 0.784 121.923 121.223 -0.140 0.000 2.534 147 L HA -0.035 4.305 4.340 0.000 0.000 0.271 147 L C 1.081 177.800 176.870 -0.252 0.000 1.178 147 L CA 1.005 55.767 54.840 -0.129 0.000 0.907 147 L CB 0.426 42.338 42.059 -0.245 0.000 1.164 147 L HN 0.138 nan 8.230 nan 0.000 0.482 148 R N 3.831 124.181 120.500 -0.251 0.000 2.446 148 R HA 0.449 4.789 4.340 0.000 0.000 0.254 148 R C 0.258 176.295 176.300 -0.438 0.000 0.918 148 R CA 0.388 56.201 56.100 -0.478 0.000 1.069 148 R CB 0.832 30.981 30.300 -0.252 0.000 1.194 148 R HN 0.727 nan 8.270 nan 0.000 0.534 149 G N 0.457 109.234 108.800 -0.039 0.000 2.698 149 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 149 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 149 G C -1.211 173.872 174.900 0.305 0.000 1.437 149 G CA -0.409 44.815 45.100 0.206 0.000 0.852 149 G HN -0.032 nan 8.290 nan 0.000 0.499 150 V N -1.729 118.342 119.914 0.262 0.000 3.040 150 V HA 0.907 5.027 4.120 0.000 0.000 0.312 150 V C -2.444 173.696 176.094 0.077 0.000 1.115 150 V CA -2.236 60.160 62.300 0.161 0.000 0.998 150 V CB 1.929 33.800 31.823 0.081 0.000 1.042 150 V HN 0.761 nan 8.190 nan 0.000 0.433 151 P HA 0.665 nan 4.420 nan 0.000 0.274 151 P C -0.676 176.690 177.300 0.110 0.000 1.231 151 P CA -0.047 63.054 63.100 0.002 0.000 0.790 151 P CB 1.610 33.125 31.700 -0.308 0.000 0.951 152 A N 2.152 125.118 122.820 0.243 0.000 2.549 152 A HA 0.738 5.058 4.320 0.000 0.000 0.297 152 A C -1.145 176.587 177.584 0.247 0.000 1.061 152 A CA -0.721 51.444 52.037 0.215 0.000 0.690 152 A CB 1.792 20.955 19.000 0.272 0.000 1.287 152 A HN 0.615 nan 8.150 nan 0.000 0.402 153 M N 1.751 121.359 119.600 0.014 0.000 2.326 153 M HA 0.746 5.226 4.480 0.000 0.000 0.292 153 M C -2.244 173.916 176.300 -0.234 0.000 1.081 153 M CA -0.356 54.984 55.300 0.067 0.000 0.919 153 M CB 1.334 34.064 32.600 0.217 0.000 1.634 153 M HN 0.627 nan 8.290 nan 0.000 0.451 154 F N 3.272 123.332 119.950 0.182 0.000 2.532 154 F HA 0.723 5.250 4.527 0.000 0.000 0.321 154 F C -0.566 175.296 175.800 0.103 0.000 1.089 154 F CA -0.812 57.283 58.000 0.158 0.000 0.926 154 F CB 2.097 41.205 39.000 0.181 0.000 1.168 154 F HN 0.171 nan 8.300 nan 0.000 0.459 155 V N 2.795 122.875 119.914 0.276 0.000 2.448 155 V HA 0.309 4.429 4.120 0.000 0.000 0.295 155 V C -0.299 175.905 176.094 0.182 0.000 1.025 155 V CA -1.231 61.180 62.300 0.185 0.000 0.859 155 V CB 1.451 33.343 31.823 0.115 0.000 0.988 155 V HN 0.847 nan 8.190 nan 0.000 0.431 156 N N 3.519 122.283 118.700 0.106 0.000 2.708 156 N HA -0.216 4.524 4.740 0.000 0.000 0.249 156 N C 1.306 176.828 175.510 0.020 0.000 1.097 156 N CA 1.430 54.514 53.050 0.057 0.000 0.710 156 N CB -1.127 37.401 38.487 0.070 0.000 1.032 156 N HN 1.551 nan 8.380 nan 0.000 0.551 157 G N -0.888 107.946 108.800 0.056 0.000 2.225 157 G HA2 -0.413 3.547 3.960 0.000 0.000 0.272 157 G HA3 -0.413 3.547 3.960 0.000 0.000 0.272 157 G C 0.973 175.854 174.900 -0.032 0.000 0.996 157 G CA 1.482 46.597 45.100 0.025 0.000 0.710 157 G HN 0.620 nan 8.290 nan 0.000 0.522 158 K N -1.870 118.453 120.400 -0.128 0.000 2.424 158 K HA 0.284 4.604 4.320 0.000 0.000 0.198 158 K C 0.150 176.468 176.600 -0.470 0.000 1.190 158 K CA 0.389 56.418 56.287 -0.430 0.000 0.935 158 K CB 0.757 32.716 32.500 -0.902 0.000 1.087 158 K HN 0.431 nan 8.250 nan 0.000 0.524 159 Y N 0.950 121.354 120.300 0.173 0.000 2.536 159 Y HA 0.390 4.940 4.550 0.001 0.000 0.347 159 Y C -0.502 175.498 175.900 0.166 0.000 1.000 159 Y CA -1.239 56.978 58.100 0.193 0.000 1.051 159 Y CB 1.631 40.154 38.460 0.106 0.000 1.259 159 Y HN -0.179 nan 8.280 nan 0.000 0.468 160 Q N 2.662 122.623 119.800 0.268 0.000 2.330 160 Q HA 0.413 4.753 4.340 0.000 0.000 0.269 160 Q C -1.458 174.549 176.000 0.012 0.000 1.022 160 Q CA -0.814 54.949 55.803 -0.067 0.000 0.796 160 Q CB 1.214 29.838 28.738 -0.190 0.000 1.271 160 Q HN 0.658 nan 8.270 nan 0.000 0.450 161 L N 3.346 124.520 121.223 -0.082 0.000 2.483 161 L HA 0.104 4.444 4.340 0.000 0.000 0.276 161 L C 0.108 176.982 176.870 0.006 0.000 1.213 161 L CA 0.682 55.476 54.840 -0.077 0.000 0.843 161 L CB 0.244 42.132 42.059 -0.286 0.000 1.107 161 L HN 0.770 nan 8.230 nan 0.000 0.487 162 N N 4.662 123.390 118.700 0.046 0.000 2.716 162 N HA 0.264 5.004 4.740 0.000 0.000 0.253 162 N C -1.859 173.740 175.510 0.147 0.000 1.170 162 N CA -1.693 51.413 53.050 0.093 0.000 0.807 162 N CB 1.280 39.808 38.487 0.069 0.000 1.183 162 N HN 0.220 nan 8.380 nan 0.000 0.524 163 P HA -0.094 nan 4.420 nan 0.000 0.239 163 P C 0.494 177.995 177.300 0.335 0.000 1.184 163 P CA 0.810 64.173 63.100 0.439 0.000 0.760 163 P CB 0.516 32.672 31.700 0.759 0.000 0.884 164 Q N -0.124 119.791 119.800 0.192 0.000 2.224 164 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 164 Q C 1.762 177.828 176.000 0.110 0.000 0.970 164 Q CA 1.136 57.009 55.803 0.117 0.000 0.865 164 Q CB -0.434 28.349 28.738 0.074 0.000 0.922 164 Q HN 0.249 nan 8.270 nan 0.000 0.445 165 G N 0.642 109.515 108.800 0.122 0.000 3.717 165 G HA2 0.442 4.402 3.960 0.000 0.000 0.258 165 G HA3 0.442 4.402 3.960 0.000 0.000 0.258 165 G C -0.506 174.471 174.900 0.128 0.000 1.088 165 G CA -0.162 44.996 45.100 0.097 0.000 1.737 165 G HN 0.013 nan 8.290 nan 0.000 0.648 166 M N 0.238 119.945 119.600 0.179 0.000 2.414 166 M HA 0.197 4.677 4.480 0.000 0.000 0.287 166 M C -1.781 174.652 176.300 0.222 0.000 1.181 166 M CA -0.978 54.467 55.300 0.241 0.000 0.933 166 M CB 2.540 35.387 32.600 0.411 0.000 1.732 166 M HN 0.023 nan 8.290 nan 0.000 0.486 167 D N 1.577 122.083 120.400 0.175 0.000 2.389 167 D HA 0.208 4.848 4.640 0.000 0.000 0.247 167 D C 0.537 176.901 176.300 0.106 0.000 1.128 167 D CA 0.520 54.583 54.000 0.105 0.000 0.884 167 D CB 1.193 42.038 40.800 0.074 0.000 1.194 167 D HN 0.728 nan 8.370 nan 0.000 0.441 168 T N -0.807 113.736 114.554 -0.018 0.000 3.228 168 T HA 0.097 4.447 4.350 0.000 0.000 0.278 168 T C 1.335 176.006 174.700 -0.048 0.000 1.014 168 T CA 0.112 62.145 62.100 -0.112 0.000 0.904 168 T CB -0.297 68.412 68.868 -0.264 0.000 1.110 168 T HN 0.226 nan 8.240 nan 0.000 0.541 169 S N 1.057 116.756 115.700 -0.003 0.000 2.406 169 S HA 0.054 4.524 4.470 0.000 0.000 0.228 169 S C 0.859 175.467 174.600 0.014 0.000 1.020 169 S CA -0.011 58.190 58.200 0.002 0.000 0.965 169 S CB -0.325 62.881 63.200 0.009 0.000 0.798 169 S HN 0.551 nan 8.310 nan 0.000 0.488 170 N N 0.187 118.909 118.700 0.036 0.000 2.399 170 N HA 0.377 5.117 4.740 0.000 0.000 0.284 170 N C 0.406 175.967 175.510 0.084 0.000 1.025 170 N CA -0.304 52.774 53.050 0.047 0.000 0.885 170 N CB 1.575 40.088 38.487 0.044 0.000 1.339 170 N HN 0.172 nan 8.380 nan 0.000 0.487 171 M N 1.162 120.806 119.600 0.073 0.000 2.132 171 M HA -0.093 4.387 4.480 0.000 0.000 0.263 171 M C 0.673 177.050 176.300 0.128 0.000 1.065 171 M CA 1.254 56.621 55.300 0.111 0.000 1.122 171 M CB -0.118 32.523 32.600 0.069 0.000 1.365 171 M HN 0.407 nan 8.290 nan 0.000 0.411 172 D N 0.605 121.048 120.400 0.072 0.000 2.117 172 D HA -0.113 4.527 4.640 0.000 0.000 0.197 172 D C 2.213 178.538 176.300 0.041 0.000 0.987 172 D CA 1.283 55.308 54.000 0.042 0.000 0.829 172 D CB -0.409 40.404 40.800 0.022 0.000 0.961 172 D HN 0.174 nan 8.370 nan 0.000 0.460 173 V N 1.015 120.966 119.914 0.061 0.000 2.427 173 V HA -0.210 3.910 4.120 0.000 0.000 0.248 173 V C 2.149 178.285 176.094 0.071 0.000 1.051 173 V CA 1.090 63.421 62.300 0.053 0.000 1.048 173 V CB -0.561 31.296 31.823 0.056 0.000 0.666 173 V HN 0.063 nan 8.190 nan 0.000 0.456 174 F N 0.999 120.948 119.950 -0.002 0.000 2.095 174 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 174 F C 2.237 178.043 175.800 0.009 0.000 1.104 174 F CA 1.906 59.911 58.000 0.007 0.000 1.232 174 F CB -0.550 38.443 39.000 -0.012 0.000 0.987 174 F HN -0.027 nan 8.300 nan 0.000 0.475 175 V N 0.419 120.232 119.914 -0.170 0.000 2.332 175 V HA -0.311 3.809 4.120 0.000 0.000 0.248 175 V C 2.446 178.432 176.094 -0.180 0.000 1.055 175 V CA 2.049 64.196 62.300 -0.255 0.000 1.038 175 V CB -0.759 31.002 31.823 -0.104 0.000 0.651 175 V HN 0.360 nan 8.190 nan 0.000 0.450 176 Q N -0.634 119.107 119.800 -0.099 0.000 2.172 176 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 176 Q C 2.174 178.140 176.000 -0.057 0.000 0.964 176 Q CA 1.339 57.107 55.803 -0.058 0.000 0.855 176 Q CB -0.340 28.380 28.738 -0.030 0.000 0.918 176 Q HN 0.722 nan 8.270 nan 0.000 0.444 177 Q N -0.856 118.891 119.800 -0.088 0.000 2.079 177 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 177 Q C 1.762 177.712 176.000 -0.084 0.000 0.974 177 Q CA 1.141 56.903 55.803 -0.068 0.000 0.840 177 Q CB -0.089 28.609 28.738 -0.066 0.000 0.898 177 Q HN 0.357 nan 8.270 nan 0.000 0.430 178 Y N 0.165 120.249 120.300 -0.359 0.000 2.114 178 Y HA -0.249 4.302 4.550 0.001 0.000 0.284 178 Y C 2.072 177.858 175.900 -0.191 0.000 1.143 178 Y CA 1.713 59.606 58.100 -0.345 0.000 1.135 178 Y CB -0.507 37.591 38.460 -0.604 0.000 0.980 178 Y HN 0.197 nan 8.280 nan 0.000 0.499 179 A N -0.090 122.776 122.820 0.076 0.000 1.933 179 A HA -0.203 4.117 4.320 0.000 0.000 0.218 179 A C 1.893 179.472 177.584 -0.008 0.000 1.175 179 A CA 2.073 54.136 52.037 0.043 0.000 0.628 179 A CB -0.813 18.192 19.000 0.007 0.000 0.814 179 A HN 0.533 nan 8.150 nan 0.000 0.444 180 D N -0.629 119.767 120.400 -0.007 0.000 2.144 180 D HA -0.071 4.569 4.640 0.000 0.000 0.200 180 D C 2.029 178.316 176.300 -0.020 0.000 0.978 180 D CA 1.753 55.762 54.000 0.015 0.000 0.833 180 D CB -0.623 40.215 40.800 0.062 0.000 0.961 180 D HN 0.421 nan 8.370 nan 0.000 0.470 181 T N 0.437 114.961 114.554 -0.050 0.000 2.746 181 T HA -0.087 4.263 4.350 0.000 0.000 0.267 181 T C 2.274 176.844 174.700 -0.216 0.000 1.039 181 T CA 0.752 62.751 62.100 -0.169 0.000 1.142 181 T CB -0.346 68.450 68.868 -0.120 0.000 0.866 181 T HN -0.023 nan 8.240 nan 0.000 0.444 182 V N 1.827 121.629 119.914 -0.186 0.000 2.287 182 V HA -0.227 3.893 4.120 0.000 0.000 0.248 182 V C 2.517 178.527 176.094 -0.141 0.000 1.053 182 V CA 1.959 64.165 62.300 -0.157 0.000 1.027 182 V CB -0.624 31.158 31.823 -0.069 0.000 0.646 182 V HN 0.462 nan 8.190 nan 0.000 0.447 183 K N -0.446 119.897 120.400 -0.096 0.000 2.009 183 K HA -0.283 4.037 4.320 0.000 0.000 0.210 183 K C 2.301 178.829 176.600 -0.119 0.000 1.049 183 K CA 2.256 58.496 56.287 -0.079 0.000 0.929 183 K CB -0.540 31.938 32.500 -0.037 0.000 0.714 183 K HN 0.502 nan 8.250 nan 0.000 0.440 184 Y N 1.525 121.638 120.300 -0.311 0.000 2.081 184 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 184 Y C 1.687 177.317 175.900 -0.450 0.000 1.163 184 Y CA 1.936 59.774 58.100 -0.436 0.000 1.135 184 Y CB -0.444 37.511 38.460 -0.841 0.000 0.970 184 Y HN 0.061 nan 8.280 nan 0.000 0.498 185 L N 0.131 120.910 121.223 -0.739 0.000 2.083 185 L HA -0.198 4.142 4.340 0.000 0.000 0.209 185 L C 2.776 179.367 176.870 -0.464 0.000 1.083 185 L CA 1.554 55.876 54.840 -0.863 0.000 0.752 185 L CB -0.881 40.754 42.059 -0.707 0.000 0.899 185 L HN 0.435 nan 8.230 nan 0.000 0.433 186 S N 0.028 115.561 115.700 -0.279 0.000 2.423 186 S HA -0.195 4.275 4.470 0.000 0.000 0.231 186 S C 1.572 176.085 174.600 -0.146 0.000 1.014 186 S CA 1.173 59.285 58.200 -0.147 0.000 0.965 186 S CB -0.339 62.805 63.200 -0.094 0.000 0.785 186 S HN 0.704 nan 8.310 nan 0.000 0.495 187 E N 0.665 120.744 120.200 -0.202 0.000 2.481 187 E HA 0.267 4.617 4.350 0.000 0.000 0.198 187 E C 0.775 177.255 176.600 -0.200 0.000 1.027 187 E CA -0.429 55.879 56.400 -0.154 0.000 0.900 187 E CB 0.023 29.659 29.700 -0.106 0.000 0.993 187 E HN 0.525 nan 8.360 nan 0.000 0.482 188 K N 0.000 120.189 120.400 -0.352 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.049 56.287 -0.396 0.000 0.838 188 K CB 0.000 32.027 32.500 -0.788 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543