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 2x8r_1_C DATA FIRST_RESID 9 DATA SEQUENCE ATTVQGFDIS NHQKSVNFEA AKKDGAQFVM IKATEGTTYK DTVFNSHYTG DATA SEQUENCE ATKAGLLRGG YHFARPDKST GSTQAKFFLK NGGGWSDDNR TLPGMLDIEY DATA SEQUENCE NPYGATcYGL SHSQMVAWIH DFVNEYHHAT SRWPMIYTTA DWWNRcTGNA DATA SEQUENCE KGFGDKCPLV LAAYSSSPPK TIPGDWKTWT IWQNSDKYKH GGDSDKFNGP DATA SEQUENCE MTQLRKLASG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.628 177.584 0.074 0.000 1.274 9 A CA 0.000 52.059 52.037 0.037 0.000 0.836 9 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 10 T N 0.325 114.921 114.554 0.071 0.000 2.897 10 T HA 0.685 5.035 4.350 -0.000 0.000 0.294 10 T C 0.433 175.217 174.700 0.141 0.000 1.004 10 T CA 0.348 62.514 62.100 0.109 0.000 1.106 10 T CB 1.004 69.935 68.868 0.104 0.000 0.949 10 T HN 1.741 nan 8.240 nan 0.000 0.520 11 T N -1.085 113.589 114.554 0.201 0.000 2.926 11 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 11 T C -0.626 174.263 174.700 0.316 0.000 1.054 11 T CA -0.888 61.380 62.100 0.280 0.000 1.015 11 T CB 1.422 70.493 68.868 0.337 0.000 1.167 11 T HN 0.560 nan 8.240 nan 0.000 0.526 12 V N 1.584 121.762 119.914 0.439 0.000 2.555 12 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 12 V C -0.187 176.184 176.094 0.461 0.000 1.038 12 V CA -0.870 61.680 62.300 0.417 0.000 0.887 12 V CB 1.646 33.738 31.823 0.447 0.000 0.991 12 V HN 1.029 nan 8.190 nan 0.000 0.434 13 Q N 2.449 122.411 119.800 0.270 0.000 2.314 13 Q HA 0.627 4.967 4.340 -0.000 0.000 0.258 13 Q C 0.077 175.990 176.000 -0.146 0.000 0.954 13 Q CA 0.724 56.586 55.803 0.097 0.000 0.890 13 Q CB 1.320 30.082 28.738 0.040 0.000 1.210 13 Q HN 0.989 nan 8.270 nan 0.000 0.410 14 G N 2.215 110.662 108.800 -0.588 0.000 2.815 14 G HA2 0.736 4.696 3.960 -0.000 0.000 0.305 14 G HA3 0.736 4.696 3.960 -0.000 0.000 0.305 14 G C -1.596 172.869 174.900 -0.725 0.000 1.277 14 G CA -0.375 43.914 45.100 -1.350 0.000 0.795 14 G HN 0.854 nan 8.290 nan 0.000 0.528 15 F N -1.318 118.089 119.950 -0.905 0.000 2.858 15 F HA 0.713 5.240 4.527 -0.000 0.000 0.319 15 F C -2.059 173.592 175.800 -0.247 0.000 1.166 15 F CA -1.182 56.468 58.000 -0.583 0.000 0.899 15 F CB 1.654 40.180 39.000 -0.789 0.000 1.332 15 F HN 0.729 nan 8.300 nan 0.000 0.461 16 D N 1.025 121.338 120.400 -0.145 0.000 2.756 16 D HA 0.700 5.340 4.640 -0.000 0.000 0.226 16 D C -1.026 175.273 176.300 -0.001 0.000 1.186 16 D CA -0.619 53.305 54.000 -0.127 0.000 0.845 16 D CB 2.889 43.635 40.800 -0.089 0.000 1.610 16 D HN 0.972 nan 8.370 nan 0.000 0.465 17 I N -1.899 118.697 120.570 0.043 0.000 3.279 17 I HA 0.891 5.061 4.170 -0.000 0.000 0.315 17 I C -0.910 175.301 176.117 0.158 0.000 1.187 17 I CA -0.922 60.412 61.300 0.057 0.000 0.953 17 I CB 2.155 40.056 38.000 -0.166 0.000 1.279 17 I HN 0.688 nan 8.210 nan 0.000 0.465 18 S N -0.112 115.696 115.700 0.179 0.000 2.800 18 S HA 0.290 4.760 4.470 -0.000 0.000 0.293 18 S C 0.202 174.992 174.600 0.317 0.000 1.209 18 S CA -0.157 58.158 58.200 0.191 0.000 0.884 18 S CB 0.757 63.969 63.200 0.019 0.000 1.244 18 S HN 0.884 nan 8.310 nan 0.000 0.540 19 N N 0.481 119.313 118.700 0.220 0.000 2.519 19 N HA -0.154 4.585 4.740 -0.000 0.000 0.186 19 N C 1.030 176.730 175.510 0.317 0.000 1.062 19 N CA 1.567 54.765 53.050 0.247 0.000 0.910 19 N CB -1.295 37.333 38.487 0.235 0.000 0.958 19 N HN 0.793 nan 8.380 nan 0.000 0.445 20 H N -1.043 118.125 119.070 0.164 0.000 2.491 20 H HA 0.052 4.608 4.556 -0.000 0.000 0.290 20 H C 0.089 175.493 175.328 0.126 0.000 1.050 20 H CA 0.382 56.501 56.048 0.118 0.000 1.309 20 H CB 0.308 30.128 29.762 0.097 0.000 1.392 20 H HN 0.288 nan 8.280 nan 0.000 0.554 21 Q N 0.632 120.620 119.800 0.313 0.000 2.400 21 Q HA 0.138 4.478 4.340 -0.000 0.000 0.255 21 Q C 0.453 176.642 176.000 0.315 0.000 1.008 21 Q CA -0.152 55.809 55.803 0.263 0.000 0.841 21 Q CB 1.423 30.288 28.738 0.211 0.000 1.220 21 Q HN 0.140 nan 8.270 nan 0.000 0.474 22 K N 0.347 120.861 120.400 0.190 0.000 2.288 22 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 22 K C 0.307 176.991 176.600 0.140 0.000 1.048 22 K CA 0.528 56.893 56.287 0.131 0.000 0.956 22 K CB 0.438 32.987 32.500 0.082 0.000 0.746 22 K HN 0.376 nan 8.250 nan 0.000 0.461 23 S N 0.086 115.892 115.700 0.177 0.000 2.543 23 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 23 S C -1.508 173.144 174.600 0.087 0.000 1.148 23 S CA -0.842 57.444 58.200 0.145 0.000 0.914 23 S CB 1.570 64.816 63.200 0.077 0.000 1.096 23 S HN -0.140 nan 8.310 nan 0.000 0.471 24 V N 4.573 124.480 119.914 -0.012 0.000 2.709 24 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 24 V C 0.050 175.896 176.094 -0.414 0.000 1.062 24 V CA -0.966 61.131 62.300 -0.339 0.000 0.901 24 V CB 1.911 33.231 31.823 -0.838 0.000 1.003 24 V HN 0.941 nan 8.190 nan 0.000 0.425 25 N N 2.942 121.463 118.700 -0.298 0.000 2.807 25 N HA 0.220 4.960 4.740 -0.000 0.000 0.259 25 N C 0.531 175.903 175.510 -0.229 0.000 1.149 25 N CA -0.240 52.700 53.050 -0.183 0.000 1.042 25 N CB 0.132 38.548 38.487 -0.119 0.000 1.367 25 N HN 0.593 nan 8.380 nan 0.000 0.516 26 F N 1.051 121.018 119.950 0.027 0.000 2.161 26 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 26 F C 2.419 178.194 175.800 -0.042 0.000 1.089 26 F CA 1.006 59.035 58.000 0.049 0.000 1.282 26 F CB -0.240 38.804 39.000 0.073 0.000 1.010 26 F HN 0.539 nan 8.300 nan 0.000 0.485 27 E N 0.434 120.702 120.200 0.113 0.000 2.051 27 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 27 E C 2.352 178.903 176.600 -0.082 0.000 0.991 27 E CA 1.164 57.577 56.400 0.023 0.000 0.799 27 E CB -0.219 29.493 29.700 0.020 0.000 0.748 27 E HN 0.309 nan 8.360 nan 0.000 0.449 28 A N 1.095 123.804 122.820 -0.185 0.000 1.933 28 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 28 A C 2.382 179.598 177.584 -0.612 0.000 1.175 28 A CA 1.747 53.579 52.037 -0.342 0.000 0.628 28 A CB -0.745 18.036 19.000 -0.365 0.000 0.814 28 A HN 0.432 nan 8.150 nan 0.000 0.444 29 A N -0.033 122.363 122.820 -0.706 0.000 1.877 29 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 29 A C 2.091 179.576 177.584 -0.165 0.000 1.186 29 A CA 2.268 53.961 52.037 -0.573 0.000 0.620 29 A CB -0.485 18.264 19.000 -0.418 0.000 0.822 29 A HN 0.491 nan 8.150 nan 0.000 0.443 30 K N 0.109 120.477 120.400 -0.054 0.000 2.063 30 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 30 K C 1.919 178.512 176.600 -0.011 0.000 1.048 30 K CA 1.961 58.256 56.287 0.013 0.000 0.928 30 K CB -0.196 32.327 32.500 0.039 0.000 0.713 30 K HN 0.464 nan 8.250 nan 0.000 0.442 31 K N -0.018 120.354 120.400 -0.047 0.000 2.209 31 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 31 K C 0.740 177.333 176.600 -0.012 0.000 1.048 31 K CA 1.341 57.610 56.287 -0.029 0.000 0.940 31 K CB 0.057 32.532 32.500 -0.041 0.000 0.729 31 K HN 0.181 nan 8.250 nan 0.000 0.451 32 D N -0.886 119.504 120.400 -0.017 0.000 2.328 32 D HA 0.083 4.723 4.640 -0.000 0.000 0.221 32 D C 0.778 177.114 176.300 0.060 0.000 1.072 32 D CA 0.467 54.490 54.000 0.039 0.000 0.850 32 D CB 0.812 41.681 40.800 0.116 0.000 0.922 32 D HN 0.351 nan 8.370 nan 0.000 0.516 33 G N 0.117 108.946 108.800 0.048 0.000 2.175 33 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 33 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 33 G C 0.601 175.545 174.900 0.073 0.000 0.982 33 G CA 0.011 45.150 45.100 0.065 0.000 0.641 33 G HN 0.569 nan 8.290 nan 0.000 0.527 34 A N -0.052 122.806 122.820 0.062 0.000 2.520 34 A HA 0.584 4.904 4.320 -0.000 0.000 0.245 34 A C 1.201 178.838 177.584 0.090 0.000 1.072 34 A CA 1.061 53.123 52.037 0.042 0.000 0.761 34 A CB 0.314 19.336 19.000 0.037 0.000 1.004 34 A HN 0.351 nan 8.150 nan 0.000 0.499 35 Q N 0.575 120.435 119.800 0.100 0.000 2.211 35 Q HA 0.228 4.568 4.340 -0.000 0.000 0.242 35 Q C -0.694 175.451 176.000 0.242 0.000 0.825 35 Q CA 0.485 56.392 55.803 0.173 0.000 0.951 35 Q CB 0.614 29.480 28.738 0.213 0.000 1.130 35 Q HN 0.856 nan 8.270 nan 0.000 0.496 36 F N -2.098 117.905 119.950 0.089 0.000 2.631 36 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 36 F C -1.222 174.565 175.800 -0.022 0.000 1.097 36 F CA -1.511 56.503 58.000 0.023 0.000 0.952 36 F CB 1.399 40.401 39.000 0.003 0.000 1.307 36 F HN -0.308 nan 8.300 nan 0.000 0.450 37 V N 4.119 124.015 119.914 -0.031 0.000 2.733 37 V HA 0.615 4.734 4.120 -0.000 0.000 0.306 37 V C -1.521 174.547 176.094 -0.043 0.000 1.084 37 V CA -0.687 61.414 62.300 -0.331 0.000 0.905 37 V CB 2.153 33.546 31.823 -0.716 0.000 1.010 37 V HN 0.840 nan 8.190 nan 0.000 0.424 38 M N 6.966 126.573 119.600 0.012 0.000 2.238 38 M HA 0.603 5.083 4.480 -0.000 0.000 0.350 38 M C -0.655 175.811 176.300 0.277 0.000 1.138 38 M CA -0.416 55.013 55.300 0.215 0.000 1.040 38 M CB 1.053 33.802 32.600 0.248 0.000 1.639 38 M HN 0.440 nan 8.290 nan 0.000 0.451 39 I N 2.275 123.061 120.570 0.360 0.000 2.436 39 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 39 I C 0.296 176.491 176.117 0.130 0.000 1.010 39 I CA -0.903 60.562 61.300 0.275 0.000 1.098 39 I CB 1.961 40.109 38.000 0.247 0.000 1.266 39 I HN 0.584 nan 8.210 nan 0.000 0.434 40 K N 4.494 124.691 120.400 -0.338 0.000 2.447 40 K HA 0.210 4.530 4.320 -0.000 0.000 0.281 40 K C 0.578 177.122 176.600 -0.094 0.000 1.031 40 K CA 0.308 56.114 56.287 -0.801 0.000 1.019 40 K CB 0.938 33.016 32.500 -0.703 0.000 0.918 40 K HN 0.841 nan 8.250 nan 0.000 0.476 41 A N 3.485 126.212 122.820 -0.156 0.000 1.944 41 A HA 0.114 4.434 4.320 -0.000 0.000 0.207 41 A C 0.291 177.733 177.584 -0.236 0.000 1.265 41 A CA 1.159 52.980 52.037 -0.360 0.000 0.712 41 A CB 0.125 18.879 19.000 -0.410 0.000 0.915 41 A HN 0.794 nan 8.150 nan 0.000 0.470 42 T N -2.386 112.160 114.554 -0.012 0.000 2.868 42 T HA 0.615 4.964 4.350 -0.000 0.000 0.306 42 T C -1.179 173.617 174.700 0.160 0.000 1.224 42 T CA -0.594 61.568 62.100 0.104 0.000 1.012 42 T CB 2.068 71.081 68.868 0.243 0.000 1.221 42 T HN 0.289 nan 8.240 nan 0.000 0.499 43 E N 0.190 120.575 120.200 0.309 0.000 2.256 43 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 43 E C 0.819 177.632 176.600 0.355 0.000 0.877 43 E CA -0.027 56.512 56.400 0.232 0.000 0.757 43 E CB 1.067 30.960 29.700 0.322 0.000 1.183 43 E HN 1.277 nan 8.360 nan 0.000 0.418 44 G N 2.756 111.719 108.800 0.272 0.000 2.614 44 G HA2 -0.414 3.545 3.960 -0.000 0.000 0.303 44 G HA3 -0.414 3.545 3.960 -0.000 0.000 0.303 44 G C 0.820 175.951 174.900 0.384 0.000 1.270 44 G CA 0.890 46.206 45.100 0.359 0.000 0.988 44 G HN 0.894 nan 8.290 nan 0.000 0.551 45 T N -3.377 111.217 114.554 0.066 0.000 3.001 45 T HA 0.289 4.638 4.350 -0.000 0.000 0.251 45 T C 2.071 176.397 174.700 -0.625 0.000 1.040 45 T CA 1.717 63.572 62.100 -0.410 0.000 0.985 45 T CB -0.003 68.725 68.868 -0.234 0.000 1.011 45 T HN 1.451 nan 8.240 nan 0.000 0.509 46 T N -1.813 112.677 114.554 -0.108 0.000 3.044 46 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 46 T C -0.161 174.695 174.700 0.261 0.000 1.081 46 T CA -0.196 61.919 62.100 0.025 0.000 1.040 46 T CB -0.332 68.569 68.868 0.055 0.000 0.962 46 T HN 0.459 nan 8.240 nan 0.000 0.506 47 Y N 1.254 121.716 120.300 0.270 0.000 2.442 47 Y HA 0.498 5.048 4.550 -0.000 0.000 0.330 47 Y C -1.699 174.423 175.900 0.370 0.000 1.100 47 Y CA -1.681 56.596 58.100 0.294 0.000 1.034 47 Y CB 1.534 40.092 38.460 0.164 0.000 1.285 47 Y HN -0.110 nan 8.280 nan 0.000 0.440 48 K N 4.717 124.866 120.400 -0.419 0.000 2.240 48 K HA 0.194 4.514 4.320 -0.000 0.000 0.271 48 K C -0.957 175.026 176.600 -1.028 0.000 1.018 48 K CA -0.903 55.057 56.287 -0.546 0.000 0.874 48 K CB 1.071 33.358 32.500 -0.356 0.000 1.098 48 K HN 0.590 nan 8.250 nan 0.000 0.458 49 D N 2.738 122.762 120.400 -0.627 0.000 2.382 49 D HA -0.052 4.588 4.640 -0.000 0.000 0.259 49 D C 0.648 176.869 176.300 -0.132 0.000 1.224 49 D CA 0.303 54.118 54.000 -0.310 0.000 0.894 49 D CB 1.055 41.858 40.800 0.004 0.000 1.127 49 D HN 0.669 nan 8.370 nan 0.000 0.487 50 T N 0.397 114.937 114.554 -0.022 0.000 3.160 50 T HA -0.003 4.347 4.350 -0.000 0.000 0.257 50 T C 1.557 176.281 174.700 0.040 0.000 1.147 50 T CA 0.090 62.204 62.100 0.023 0.000 1.064 50 T CB 0.155 69.078 68.868 0.091 0.000 0.949 50 T HN 0.225 nan 8.240 nan 0.000 0.526 51 V N 0.131 120.068 119.914 0.038 0.000 3.650 51 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 51 V C 1.728 177.759 176.094 -0.104 0.000 1.281 51 V CA -0.147 62.094 62.300 -0.098 0.000 1.120 51 V CB -0.920 30.771 31.823 -0.219 0.000 0.856 51 V HN 0.476 nan 8.190 nan 0.000 0.443 52 F N 2.526 122.436 119.950 -0.068 0.000 2.091 52 F HA -0.225 4.301 4.527 -0.000 0.000 0.299 52 F C 2.244 178.063 175.800 0.033 0.000 1.103 52 F CA 2.128 60.136 58.000 0.015 0.000 1.228 52 F CB -0.250 38.720 39.000 -0.049 0.000 0.984 52 F HN 0.180 nan 8.300 nan 0.000 0.477 53 N N 0.468 119.187 118.700 0.030 0.000 2.104 53 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 53 N C 2.219 177.673 175.510 -0.093 0.000 1.024 53 N CA 1.811 54.818 53.050 -0.073 0.000 0.853 53 N CB -0.802 37.706 38.487 0.034 0.000 1.008 53 N HN 0.533 nan 8.380 nan 0.000 0.424 54 S N 0.024 115.684 115.700 -0.068 0.000 2.368 54 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 54 S C 1.751 176.381 174.600 0.050 0.000 1.029 54 S CA 0.951 59.133 58.200 -0.028 0.000 0.988 54 S CB -0.734 62.442 63.200 -0.039 0.000 0.838 54 S HN 0.468 nan 8.310 nan 0.000 0.462 55 H N -1.181 117.908 119.070 0.033 0.000 2.353 55 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 55 H C 2.045 177.212 175.328 -0.267 0.000 1.090 55 H CA 1.671 57.774 56.048 0.092 0.000 1.327 55 H CB -0.238 29.616 29.762 0.154 0.000 1.383 55 H HN 0.475 nan 8.280 nan 0.000 0.508 56 Y N 1.280 121.347 120.300 -0.388 0.000 2.181 56 Y HA -0.254 4.295 4.550 -0.000 0.000 0.288 56 Y C 2.613 178.284 175.900 -0.381 0.000 1.146 56 Y CA 1.735 59.528 58.100 -0.511 0.000 1.164 56 Y CB -0.289 37.710 38.460 -0.769 0.000 0.982 56 Y HN 0.084 nan 8.280 nan 0.000 0.515 57 T N -0.697 113.791 114.554 -0.110 0.000 2.674 57 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 57 T C 2.050 176.614 174.700 -0.227 0.000 1.039 57 T CA 1.527 63.555 62.100 -0.120 0.000 1.150 57 T CB -1.091 67.750 68.868 -0.045 0.000 0.864 57 T HN 0.583 nan 8.240 nan 0.000 0.427 58 G N 1.177 109.819 108.800 -0.263 0.000 2.446 58 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 58 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 58 G C 1.853 176.242 174.900 -0.851 0.000 1.168 58 G CA 1.048 45.935 45.100 -0.355 0.000 0.771 58 G HN 0.591 nan 8.290 nan 0.000 0.551 59 A N 0.180 122.134 122.820 -1.443 0.000 1.908 59 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 59 A C 2.544 179.821 177.584 -0.511 0.000 1.181 59 A CA 2.554 53.944 52.037 -1.078 0.000 0.627 59 A CB -1.018 17.437 19.000 -0.909 0.000 0.818 59 A HN 0.318 nan 8.150 nan 0.000 0.445 60 T N 0.103 114.380 114.554 -0.460 0.000 2.708 60 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 60 T C 1.881 176.467 174.700 -0.190 0.000 1.037 60 T CA 1.749 63.670 62.100 -0.299 0.000 1.146 60 T CB -0.232 68.482 68.868 -0.257 0.000 0.865 60 T HN 0.556 nan 8.240 nan 0.000 0.435 61 K N 1.119 121.416 120.400 -0.172 0.000 2.209 61 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 61 K C 2.320 178.883 176.600 -0.061 0.000 1.048 61 K CA 0.992 57.224 56.287 -0.093 0.000 0.940 61 K CB -0.119 32.344 32.500 -0.062 0.000 0.729 61 K HN 0.277 nan 8.250 nan 0.000 0.451 62 A N 0.593 123.368 122.820 -0.074 0.000 2.208 62 A HA 0.174 4.493 4.320 -0.000 0.000 0.209 62 A C 1.264 178.836 177.584 -0.021 0.000 1.161 62 A CA 0.692 52.722 52.037 -0.011 0.000 0.782 62 A CB -0.243 18.800 19.000 0.071 0.000 0.816 62 A HN 0.365 nan 8.150 nan 0.000 0.477 63 G N -0.604 108.160 108.800 -0.061 0.000 2.246 63 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.273 63 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.273 63 G C -0.094 174.786 174.900 -0.034 0.000 1.055 63 G CA 0.393 45.462 45.100 -0.050 0.000 0.851 63 G HN 0.452 nan 8.290 nan 0.000 0.500 64 L N -0.440 120.748 121.223 -0.058 0.000 2.357 64 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 64 L C 1.353 178.189 176.870 -0.056 0.000 1.080 64 L CA -1.139 53.690 54.840 -0.019 0.000 0.803 64 L CB 1.053 43.116 42.059 0.007 0.000 1.174 64 L HN 0.074 nan 8.230 nan 0.000 0.443 65 L N 3.749 124.981 121.223 0.014 0.000 2.461 65 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 65 L C 0.161 177.028 176.870 -0.005 0.000 1.197 65 L CA -0.120 54.726 54.840 0.009 0.000 0.836 65 L CB 0.225 42.324 42.059 0.068 0.000 1.105 65 L HN 0.674 nan 8.230 nan 0.000 0.477 66 R N 1.965 122.430 120.500 -0.058 0.000 2.680 66 R HA 0.820 5.160 4.340 -0.000 0.000 0.269 66 R C -1.110 175.222 176.300 0.054 0.000 1.026 66 R CA -0.634 55.414 56.100 -0.088 0.000 0.889 66 R CB 1.549 31.618 30.300 -0.384 0.000 1.241 66 R HN 0.647 nan 8.270 nan 0.000 0.463 67 G N -0.486 108.441 108.800 0.212 0.000 2.682 67 G HA2 0.623 4.583 3.960 -0.000 0.000 0.290 67 G HA3 0.623 4.583 3.960 -0.000 0.000 0.290 67 G C -1.207 174.011 174.900 0.530 0.000 1.425 67 G CA -0.413 44.928 45.100 0.402 0.000 0.807 67 G HN 0.676 nan 8.290 nan 0.000 0.482 68 G N -1.497 107.660 108.800 0.595 0.000 2.462 68 G HA2 0.683 4.643 3.960 -0.000 0.000 0.319 68 G HA3 0.683 4.643 3.960 -0.000 0.000 0.319 68 G C -1.011 174.353 174.900 0.774 0.000 1.171 68 G CA -0.495 45.004 45.100 0.665 0.000 0.920 68 G HN 1.240 nan 8.290 nan 0.000 0.499 69 Y N -1.006 119.619 120.300 0.540 0.000 2.545 69 Y HA 0.735 5.285 4.550 -0.000 0.000 0.348 69 Y C -0.953 174.933 175.900 -0.024 0.000 1.002 69 Y CA -1.731 56.495 58.100 0.211 0.000 1.039 69 Y CB 1.618 40.118 38.460 0.066 0.000 1.271 69 Y HN 0.691 nan 8.280 nan 0.000 0.467 70 H N 3.109 121.946 119.070 -0.388 0.000 2.505 70 H HA 0.412 4.968 4.556 -0.000 0.000 0.338 70 H C -2.004 173.305 175.328 -0.032 0.000 1.057 70 H CA -1.404 54.413 56.048 -0.384 0.000 1.202 70 H CB 1.065 30.329 29.762 -0.830 0.000 1.466 70 H HN 0.738 nan 8.280 nan 0.000 0.499 71 F N 4.936 124.576 119.950 -0.516 0.000 2.413 71 F HA 0.498 5.025 4.527 -0.000 0.000 0.359 71 F C 0.081 175.596 175.800 -0.474 0.000 1.122 71 F CA -0.552 57.271 58.000 -0.294 0.000 1.160 71 F CB 0.008 38.980 39.000 -0.047 0.000 1.146 71 F HN 0.772 nan 8.300 nan 0.000 0.514 72 A N 7.056 129.388 122.820 -0.813 0.000 2.477 72 A HA 0.391 4.711 4.320 -0.000 0.000 0.246 72 A C 0.093 177.376 177.584 -0.502 0.000 1.078 72 A CA -0.418 51.340 52.037 -0.464 0.000 0.770 72 A CB 0.232 18.880 19.000 -0.588 0.000 1.011 72 A HN 0.773 nan 8.150 nan 0.000 0.494 73 R N 3.020 123.377 120.500 -0.238 0.000 2.564 73 R HA 0.212 4.551 4.340 -0.000 0.000 0.282 73 R C -2.635 173.383 176.300 -0.471 0.000 1.573 73 R CA -1.432 54.499 56.100 -0.281 0.000 1.588 73 R CB 0.894 31.258 30.300 0.108 0.000 1.154 73 R HN 0.431 nan 8.270 nan 0.000 0.606 74 P HA -0.187 nan 4.420 nan 0.000 0.220 74 P C 0.780 177.777 177.300 -0.505 0.000 1.144 74 P CA 1.286 63.512 63.100 -1.456 0.000 0.800 74 P CB 0.241 30.944 31.700 -1.662 0.000 0.772 75 D N -1.320 118.956 120.400 -0.206 0.000 2.317 75 D HA -0.109 4.531 4.640 -0.000 0.000 0.211 75 D C 1.339 177.674 176.300 0.058 0.000 0.966 75 D CA 0.963 54.971 54.000 0.013 0.000 0.876 75 D CB -0.408 40.466 40.800 0.124 0.000 0.927 75 D HN 0.096 nan 8.370 nan 0.000 0.519 76 K N -0.077 120.363 120.400 0.067 0.000 2.352 76 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 76 K C 0.726 177.404 176.600 0.129 0.000 1.038 76 K CA 0.298 56.641 56.287 0.092 0.000 1.023 76 K CB 0.814 33.362 32.500 0.081 0.000 0.840 76 K HN 0.371 nan 8.250 nan 0.000 0.519 77 S N -0.991 114.839 115.700 0.218 0.000 2.643 77 S HA 0.161 4.631 4.470 -0.000 0.000 0.266 77 S C -0.350 174.502 174.600 0.420 0.000 1.130 77 S CA -0.674 57.671 58.200 0.241 0.000 0.817 77 S CB 0.858 64.172 63.200 0.191 0.000 1.107 77 S HN 0.131 nan 8.310 nan 0.000 0.471 78 T N -0.724 113.992 114.554 0.270 0.000 2.802 78 T HA 0.495 4.845 4.350 -0.000 0.000 0.305 78 T C 1.690 176.335 174.700 -0.091 0.000 1.053 78 T CA 0.172 62.375 62.100 0.172 0.000 1.058 78 T CB 0.007 68.900 68.868 0.041 0.000 0.988 78 T HN 1.470 nan 8.240 nan 0.000 0.539 79 G N 0.219 108.543 108.800 -0.793 0.000 2.418 79 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 79 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 79 G C 1.855 176.475 174.900 -0.466 0.000 1.158 79 G CA 0.981 45.333 45.100 -1.247 0.000 0.771 79 G HN 0.855 nan 8.290 nan 0.000 0.545 80 S N 0.002 115.533 115.700 -0.282 0.000 2.382 80 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 80 S C 2.457 176.972 174.600 -0.142 0.000 1.027 80 S CA 2.262 60.342 58.200 -0.201 0.000 0.991 80 S CB -0.689 62.432 63.200 -0.131 0.000 0.823 80 S HN 0.332 nan 8.310 nan 0.000 0.469 81 T N 1.961 116.476 114.554 -0.066 0.000 2.684 81 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 81 T C 1.966 176.706 174.700 0.067 0.000 1.036 81 T CA 1.798 63.904 62.100 0.011 0.000 1.148 81 T CB -0.395 68.500 68.868 0.045 0.000 0.863 81 T HN 0.552 nan 8.240 nan 0.000 0.436 82 Q N 0.063 119.927 119.800 0.108 0.000 2.123 82 Q HA 0.074 4.414 4.340 -0.000 0.000 0.199 82 Q C 2.704 178.715 176.000 0.018 0.000 0.966 82 Q CA 1.085 57.014 55.803 0.210 0.000 0.845 82 Q CB -0.238 28.776 28.738 0.460 0.000 0.907 82 Q HN 0.547 nan 8.270 nan 0.000 0.439 83 A N 1.502 124.104 122.820 -0.364 0.000 1.908 83 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 83 A C 1.886 179.368 177.584 -0.170 0.000 1.181 83 A CA 1.541 53.147 52.037 -0.718 0.000 0.627 83 A CB -0.294 18.121 19.000 -0.976 0.000 0.818 83 A HN 0.177 nan 8.150 nan 0.000 0.445 84 K N -1.770 118.577 120.400 -0.088 0.000 2.097 84 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 84 K C 1.761 178.412 176.600 0.085 0.000 1.049 84 K CA 1.451 57.728 56.287 -0.016 0.000 0.933 84 K CB -0.289 32.208 32.500 -0.005 0.000 0.717 84 K HN 0.507 nan 8.250 nan 0.000 0.442 85 F N 0.956 120.910 119.950 0.006 0.000 2.146 85 F HA -0.163 4.363 4.527 -0.000 0.000 0.298 85 F C 1.956 177.821 175.800 0.108 0.000 1.096 85 F CA 0.894 58.929 58.000 0.059 0.000 1.275 85 F CB -0.400 38.671 39.000 0.118 0.000 1.008 85 F HN -0.062 nan 8.300 nan 0.000 0.480 86 F N 0.923 120.850 119.950 -0.039 0.000 2.075 86 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 86 F C 2.002 177.740 175.800 -0.102 0.000 1.113 86 F CA 1.815 59.775 58.000 -0.067 0.000 1.218 86 F CB -1.027 38.026 39.000 0.087 0.000 0.984 86 F HN -0.024 nan 8.300 nan 0.000 0.472 87 L N 0.112 121.216 121.223 -0.198 0.000 2.127 87 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 87 L C 2.324 179.020 176.870 -0.290 0.000 1.089 87 L CA 1.635 56.284 54.840 -0.319 0.000 0.757 87 L CB -0.588 41.338 42.059 -0.222 0.000 0.899 87 L HN 0.107 nan 8.230 nan 0.000 0.434 88 K N -0.615 119.648 120.400 -0.230 0.000 2.400 88 K HA 0.064 4.383 4.320 -0.000 0.000 0.194 88 K C 0.484 176.918 176.600 -0.276 0.000 1.033 88 K CA 0.293 56.457 56.287 -0.204 0.000 1.021 88 K CB 0.229 32.657 32.500 -0.121 0.000 0.808 88 K HN 0.307 nan 8.250 nan 0.000 0.505 89 N N -0.185 118.276 118.700 -0.398 0.000 2.433 89 N HA 0.093 4.833 4.740 -0.000 0.000 0.270 89 N C 0.245 175.347 175.510 -0.680 0.000 1.354 89 N CA 0.327 53.082 53.050 -0.491 0.000 0.889 89 N CB 1.869 39.986 38.487 -0.617 0.000 1.285 89 N HN 0.289 nan 8.380 nan 0.000 0.503 90 G N -0.341 108.074 108.800 -0.642 0.000 2.367 90 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.181 90 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.181 90 G C 0.875 175.446 174.900 -0.548 0.000 1.000 90 G CA -0.101 44.505 45.100 -0.824 0.000 0.693 90 G HN 0.375 nan 8.290 nan 0.000 0.480 91 G N 0.777 109.083 108.800 -0.824 0.000 3.042 91 G HA2 0.493 4.453 3.960 -0.000 0.000 0.212 91 G HA3 0.493 4.453 3.960 -0.000 0.000 0.212 91 G C 1.029 175.680 174.900 -0.414 0.000 1.166 91 G CA 1.137 45.484 45.100 -1.253 0.000 0.767 91 G HN 1.103 nan 8.290 nan 0.000 0.546 92 G N -0.746 107.900 108.800 -0.256 0.000 2.664 92 G HA2 0.323 4.283 3.960 -0.000 0.000 0.242 92 G HA3 0.323 4.283 3.960 -0.000 0.000 0.242 92 G C -1.033 173.962 174.900 0.157 0.000 1.225 92 G CA -0.466 44.585 45.100 -0.081 0.000 0.849 92 G HN 0.288 nan 8.290 nan 0.000 0.581 93 W N 0.620 121.891 121.300 -0.050 0.000 3.217 93 W HA 0.566 5.226 4.660 -0.000 0.000 0.323 93 W C -0.377 176.126 176.519 -0.026 0.000 1.216 93 W CA -0.530 56.830 57.345 0.025 0.000 1.194 93 W CB 1.865 31.384 29.460 0.098 0.000 1.397 93 W HN 0.918 nan 8.180 nan 0.000 0.537 94 S N 2.813 117.827 115.700 -1.142 0.000 2.556 94 S HA 0.298 4.768 4.470 -0.000 0.000 0.271 94 S C -1.447 172.095 174.600 -1.763 0.000 1.135 94 S CA -0.851 56.569 58.200 -1.301 0.000 0.858 94 S CB 1.764 64.635 63.200 -0.549 0.000 1.114 94 S HN 0.481 nan 8.310 nan 0.000 0.468 95 D N 1.297 120.923 120.400 -1.290 0.000 2.508 95 D HA 0.264 4.904 4.640 -0.000 0.000 0.224 95 D C 0.036 176.131 176.300 -0.342 0.000 1.171 95 D CA -0.234 53.387 54.000 -0.632 0.000 1.006 95 D CB 0.047 40.722 40.800 -0.208 0.000 1.073 95 D HN 0.595 nan 8.370 nan 0.000 0.513 96 D N 1.463 121.672 120.400 -0.317 0.000 2.535 96 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 96 D C 0.070 176.297 176.300 -0.123 0.000 1.238 96 D CA -0.392 53.491 54.000 -0.196 0.000 0.824 96 D CB -0.271 40.407 40.800 -0.203 0.000 1.045 96 D HN 0.153 nan 8.370 nan 0.000 0.500 97 N N 0.572 119.216 118.700 -0.092 0.000 2.863 97 N HA -0.207 4.533 4.740 -0.000 0.000 0.245 97 N C 0.580 176.061 175.510 -0.048 0.000 1.001 97 N CA 1.079 54.100 53.050 -0.049 0.000 0.901 97 N CB -0.887 37.575 38.487 -0.041 0.000 1.124 97 N HN 0.512 nan 8.380 nan 0.000 0.582 98 R N -1.090 119.368 120.500 -0.070 0.000 2.513 98 R HA 0.157 4.497 4.340 -0.000 0.000 0.245 98 R C -0.262 176.008 176.300 -0.049 0.000 0.908 98 R CA 0.314 56.370 56.100 -0.073 0.000 1.023 98 R CB 0.771 31.008 30.300 -0.106 0.000 1.338 98 R HN -0.005 nan 8.270 nan 0.000 0.575 99 T N 2.076 116.621 114.554 -0.015 0.000 2.779 99 T HA 0.439 4.789 4.350 -0.000 0.000 0.280 99 T C -0.067 174.809 174.700 0.293 0.000 0.987 99 T CA -0.553 61.599 62.100 0.086 0.000 0.966 99 T CB 1.969 70.832 68.868 -0.009 0.000 0.933 99 T HN -0.037 nan 8.240 nan 0.000 0.442 100 L N 4.751 126.148 121.223 0.290 0.000 2.418 100 L HA 0.374 4.714 4.340 -0.000 0.000 0.265 100 L C -1.830 175.305 176.870 0.442 0.000 1.143 100 L CA -2.276 52.747 54.840 0.304 0.000 0.809 100 L CB 0.331 42.514 42.059 0.207 0.000 1.124 100 L HN 0.329 nan 8.230 nan 0.000 0.456 101 P HA 0.022 nan 4.420 nan 0.000 0.269 101 P C -0.051 177.410 177.300 0.267 0.000 1.209 101 P CA -0.233 62.977 63.100 0.183 0.000 0.776 101 P CB 0.382 32.077 31.700 -0.008 0.000 0.876 102 G N 2.438 111.430 108.800 0.320 0.000 2.474 102 G HA2 0.224 4.184 3.960 -0.000 0.000 0.233 102 G HA3 0.224 4.184 3.960 -0.000 0.000 0.233 102 G C -0.341 174.697 174.900 0.231 0.000 1.278 102 G CA -0.365 44.971 45.100 0.395 0.000 0.861 102 G HN 0.573 nan 8.290 nan 0.000 0.567 103 M N 2.293 122.102 119.600 0.349 0.000 2.294 103 M HA 0.503 4.983 4.480 -0.000 0.000 0.335 103 M C -0.957 175.332 176.300 -0.017 0.000 1.079 103 M CA -1.072 54.312 55.300 0.140 0.000 0.982 103 M CB 1.605 34.291 32.600 0.143 0.000 1.651 103 M HN 0.394 nan 8.290 nan 0.000 0.437 104 L N 5.539 126.704 121.223 -0.097 0.000 2.261 104 L HA 0.369 4.708 4.340 -0.000 0.000 0.289 104 L C -0.821 175.926 176.870 -0.205 0.000 1.059 104 L CA 0.242 54.908 54.840 -0.291 0.000 0.816 104 L CB 0.636 42.440 42.059 -0.426 0.000 1.191 104 L HN 0.610 nan 8.230 nan 0.000 0.431 105 D N 5.587 125.858 120.400 -0.215 0.000 2.411 105 D HA 0.164 4.804 4.640 -0.000 0.000 0.225 105 D C -0.885 175.133 176.300 -0.470 0.000 1.156 105 D CA -0.104 53.796 54.000 -0.167 0.000 0.874 105 D CB 0.545 41.279 40.800 -0.110 0.000 1.034 105 D HN 0.490 nan 8.370 nan 0.000 0.502 106 I N 3.843 124.126 120.570 -0.477 0.000 2.495 106 I HA 0.312 4.482 4.170 -0.000 0.000 0.277 106 I C -0.951 174.416 176.117 -1.248 0.000 1.045 106 I CA -0.203 60.636 61.300 -0.770 0.000 1.135 106 I CB 0.651 38.347 38.000 -0.507 0.000 1.241 106 I HN 0.397 nan 8.210 nan 0.000 0.469 107 E N 4.049 123.411 120.200 -1.396 0.000 2.049 107 E HA 0.387 4.737 4.350 -0.000 0.000 0.196 107 E C -1.233 174.750 176.600 -1.028 0.000 1.255 107 E CA -0.836 54.421 56.400 -1.905 0.000 0.906 107 E CB 0.068 29.125 29.700 -1.071 0.000 1.970 107 E HN 0.106 nan 8.360 nan 0.000 0.509 108 Y N 1.311 121.437 120.300 -0.290 0.000 2.895 108 Y HA 0.105 4.655 4.550 -0.000 0.000 0.334 108 Y C 0.724 176.694 175.900 0.116 0.000 1.261 108 Y CA 0.298 58.469 58.100 0.118 0.000 1.560 108 Y CB -0.120 38.415 38.460 0.125 0.000 1.253 108 Y HN 0.401 nan 8.280 nan 0.000 0.582 109 N N 5.188 123.916 118.700 0.047 0.000 2.405 109 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 109 N C -2.108 173.344 175.510 -0.098 0.000 1.152 109 N CA -2.081 50.830 53.050 -0.231 0.000 0.948 109 N CB 0.946 38.934 38.487 -0.832 0.000 1.111 109 N HN 0.247 nan 8.380 nan 0.000 0.485 110 P HA 0.004 nan 4.420 nan 0.000 0.234 110 P C -0.248 176.673 177.300 -0.630 0.000 1.167 110 P CA 0.941 63.730 63.100 -0.518 0.000 0.763 110 P CB 0.009 31.186 31.700 -0.871 0.000 0.835 111 Y N -1.494 118.820 120.300 0.025 0.000 2.485 111 Y HA 0.457 5.007 4.550 -0.000 0.000 0.260 111 Y C 1.700 177.600 175.900 -0.001 0.000 1.173 111 Y CA 0.006 58.119 58.100 0.022 0.000 1.252 111 Y CB -0.383 38.112 38.460 0.057 0.000 1.123 111 Y HN -0.026 nan 8.280 nan 0.000 0.524 112 G N 0.322 109.132 108.800 0.016 0.000 2.132 112 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.228 112 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.228 112 G C -0.092 174.808 174.900 -0.000 0.000 1.000 112 G CA -0.044 45.055 45.100 -0.001 0.000 0.693 112 G HN 0.653 nan 8.290 nan 0.000 0.515 113 A N 0.642 123.450 122.820 -0.020 0.000 2.332 113 A HA 0.844 5.164 4.320 -0.000 0.000 0.300 113 A C 0.458 178.002 177.584 -0.066 0.000 1.153 113 A CA 0.500 52.525 52.037 -0.021 0.000 0.764 113 A CB 0.689 19.697 19.000 0.012 0.000 1.174 113 A HN 1.734 nan 8.150 nan 0.000 0.467 114 T N -0.806 113.726 114.554 -0.038 0.000 2.902 114 T HA 0.290 4.640 4.350 -0.000 0.000 0.301 114 T C 0.851 175.527 174.700 -0.040 0.000 1.012 114 T CA 0.483 62.561 62.100 -0.036 0.000 1.151 114 T CB -0.388 68.465 68.868 -0.024 0.000 0.946 114 T HN 1.572 nan 8.240 nan 0.000 0.542 115 c N 2.440 121.022 118.600 -0.030 0.000 4.331 115 c HA -0.201 4.369 4.570 -0.000 0.000 0.293 115 c C 0.897 175.131 174.090 0.241 0.000 1.436 115 c CA 0.727 57.096 56.329 0.067 0.000 1.993 115 c CB -3.426 39.036 42.510 -0.080 0.000 1.266 115 c HN 1.177 nan 8.230 nan 0.000 0.795 116 Y N -2.716 117.638 120.300 0.090 0.000 4.538 116 Y HA -0.228 4.322 4.550 -0.000 0.000 0.225 116 Y C 1.506 177.419 175.900 0.022 0.000 1.074 116 Y CA 1.733 59.865 58.100 0.055 0.000 1.942 116 Y CB -1.773 36.687 38.460 0.000 0.000 1.618 116 Y HN 1.543 nan 8.280 nan 0.000 0.642 117 G N -0.790 108.071 108.800 0.101 0.000 2.184 117 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 117 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 117 G C 0.145 175.078 174.900 0.055 0.000 0.975 117 G CA 0.233 45.370 45.100 0.062 0.000 0.642 117 G HN 0.459 nan 8.290 nan 0.000 0.536 118 L N 1.689 122.954 121.223 0.070 0.000 2.375 118 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 118 L C 1.494 178.380 176.870 0.027 0.000 1.107 118 L CA -0.094 54.777 54.840 0.050 0.000 0.806 118 L CB 1.312 43.400 42.059 0.049 0.000 1.146 118 L HN 0.426 nan 8.230 nan 0.000 0.447 119 S N -0.210 115.501 115.700 0.020 0.000 2.608 119 S HA 0.079 4.549 4.470 -0.000 0.000 0.261 119 S C 1.065 175.700 174.600 0.060 0.000 1.314 119 S CA -0.361 57.833 58.200 -0.011 0.000 0.992 119 S CB 0.476 63.664 63.200 -0.019 0.000 0.935 119 S HN 0.641 nan 8.310 nan 0.000 0.564 120 H N 0.724 119.748 119.070 -0.076 0.000 2.352 120 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 120 H C 2.570 177.871 175.328 -0.045 0.000 1.097 120 H CA 1.503 57.488 56.048 -0.105 0.000 1.311 120 H CB -0.105 29.591 29.762 -0.110 0.000 1.377 120 H HN 0.824 nan 8.280 nan 0.000 0.504 121 S N 0.739 116.514 115.700 0.124 0.000 2.383 121 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 121 S C 1.953 176.625 174.600 0.119 0.000 1.026 121 S CA 0.952 59.215 58.200 0.104 0.000 0.981 121 S CB -0.197 63.049 63.200 0.076 0.000 0.818 121 S HN 0.464 nan 8.310 nan 0.000 0.472 122 Q N 0.011 119.876 119.800 0.108 0.000 2.119 122 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 122 Q C 2.188 178.298 176.000 0.182 0.000 0.972 122 Q CA 1.543 57.429 55.803 0.138 0.000 0.847 122 Q CB -0.310 28.493 28.738 0.108 0.000 0.903 122 Q HN 0.573 nan 8.270 nan 0.000 0.433 123 M N -0.042 119.634 119.600 0.125 0.000 2.099 123 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 123 M C 1.907 178.305 176.300 0.163 0.000 1.067 123 M CA 1.315 56.683 55.300 0.114 0.000 1.124 123 M CB -0.138 32.455 32.600 -0.011 0.000 1.353 123 M HN -0.017 nan 8.290 nan 0.000 0.410 124 V N 0.689 120.672 119.914 0.116 0.000 2.287 124 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 124 V C 2.599 178.914 176.094 0.369 0.000 1.053 124 V CA 1.958 64.382 62.300 0.206 0.000 1.027 124 V CB -1.780 30.164 31.823 0.203 0.000 0.646 124 V HN 0.648 nan 8.190 nan 0.000 0.447 125 A N -1.174 121.840 122.820 0.323 0.000 1.908 125 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 125 A C 1.970 179.762 177.584 0.346 0.000 1.181 125 A CA 2.123 54.353 52.037 0.322 0.000 0.627 125 A CB -0.974 18.162 19.000 0.227 0.000 0.818 125 A HN 0.730 nan 8.150 nan 0.000 0.445 126 W N 0.549 121.951 121.300 0.171 0.000 2.333 126 W HA -0.195 4.465 4.660 -0.000 0.000 0.316 126 W C 1.893 178.538 176.519 0.211 0.000 1.215 126 W CA 2.164 59.606 57.345 0.162 0.000 1.278 126 W CB -0.197 29.322 29.460 0.099 0.000 1.154 126 W HN 0.318 nan 8.180 nan 0.000 0.486 127 I N -0.604 120.296 120.570 0.551 0.000 2.226 127 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 127 I C 2.539 178.892 176.117 0.393 0.000 1.100 127 I CA 1.355 62.889 61.300 0.389 0.000 1.374 127 I CB -1.038 37.053 38.000 0.152 0.000 1.057 127 I HN 0.055 nan 8.210 nan 0.000 0.413 128 H N 1.038 120.437 119.070 0.549 0.000 2.319 128 H HA -0.200 4.356 4.556 -0.000 0.000 0.297 128 H C 1.902 177.386 175.328 0.259 0.000 1.097 128 H CA 1.893 58.199 56.048 0.430 0.000 1.285 128 H CB -0.430 29.479 29.762 0.244 0.000 1.368 128 H HN 0.346 nan 8.280 nan 0.000 0.495 129 D N 0.050 120.598 120.400 0.247 0.000 2.123 129 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 129 D C 2.138 178.444 176.300 0.010 0.000 0.992 129 D CA 0.703 54.740 54.000 0.062 0.000 0.833 129 D CB -0.728 40.024 40.800 -0.080 0.000 0.954 129 D HN 0.224 nan 8.370 nan 0.000 0.455 130 F N 1.104 120.921 119.950 -0.222 0.000 2.075 130 F HA -0.184 4.343 4.527 0.000 0.000 0.297 130 F C 2.246 178.110 175.800 0.107 0.000 1.113 130 F CA 1.037 58.915 58.000 -0.204 0.000 1.218 130 F CB -0.356 38.394 39.000 -0.417 0.000 0.984 130 F HN -0.208 nan 8.300 nan 0.000 0.472 131 V N 0.828 121.075 119.914 0.555 0.000 2.427 131 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 131 V C 2.141 178.578 176.094 0.572 0.000 1.051 131 V CA 1.991 64.675 62.300 0.641 0.000 1.048 131 V CB -0.788 31.450 31.823 0.693 0.000 0.666 131 V HN 0.362 nan 8.190 nan 0.000 0.456 132 N N 0.146 119.121 118.700 0.459 0.000 2.142 132 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 132 N C 1.915 177.551 175.510 0.210 0.000 1.023 132 N CA 1.422 54.697 53.050 0.374 0.000 0.852 132 N CB -0.300 38.357 38.487 0.283 0.000 0.998 132 N HN 0.530 nan 8.380 nan 0.000 0.424 133 E N 0.371 120.626 120.200 0.091 0.000 2.077 133 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 133 E C 1.891 178.485 176.600 -0.010 0.000 0.989 133 E CA 1.022 57.411 56.400 -0.019 0.000 0.800 133 E CB -0.495 29.120 29.700 -0.143 0.000 0.746 133 E HN 0.461 nan 8.360 nan 0.000 0.452 134 Y N -0.246 120.002 120.300 -0.088 0.000 2.145 134 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 134 Y C 2.465 178.337 175.900 -0.047 0.000 1.145 134 Y CA 2.481 60.549 58.100 -0.052 0.000 1.148 134 Y CB -0.487 38.005 38.460 0.054 0.000 0.981 134 Y HN 0.343 nan 8.280 nan 0.000 0.507 135 H N -1.696 117.361 119.070 -0.022 0.000 2.357 135 H HA -0.177 4.379 4.556 -0.000 0.000 0.301 135 H C 2.207 177.349 175.328 -0.310 0.000 1.082 135 H CA 2.191 58.015 56.048 -0.373 0.000 1.342 135 H CB -0.449 28.730 29.762 -0.972 0.000 1.389 135 H HN 0.529 nan 8.280 nan 0.000 0.511 136 H N -0.485 118.463 119.070 -0.204 0.000 2.387 136 H HA -0.088 4.467 4.556 -0.000 0.000 0.299 136 H C 2.101 177.272 175.328 -0.261 0.000 1.099 136 H CA 1.928 57.858 56.048 -0.197 0.000 1.315 136 H CB -0.202 29.506 29.762 -0.090 0.000 1.380 136 H HN 0.467 nan 8.280 nan 0.000 0.513 137 A N -0.935 121.761 122.820 -0.206 0.000 1.935 137 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 137 A C 2.367 179.758 177.584 -0.321 0.000 1.178 137 A CA 1.571 53.458 52.037 -0.250 0.000 0.640 137 A CB -0.487 18.361 19.000 -0.254 0.000 0.825 137 A HN 0.638 nan 8.150 nan 0.000 0.447 138 T N -4.758 109.546 114.554 -0.417 0.000 2.971 138 T HA 0.214 4.564 4.350 -0.000 0.000 0.252 138 T C 0.984 175.531 174.700 -0.254 0.000 1.022 138 T CA 1.348 63.281 62.100 -0.279 0.000 0.980 138 T CB 0.059 68.729 68.868 -0.329 0.000 1.044 138 T HN 1.642 nan 8.240 nan 0.000 0.501 139 S N 0.110 115.493 115.700 -0.527 0.000 2.765 139 S HA -0.160 4.310 4.470 -0.000 0.000 0.266 139 S C 0.076 174.245 174.600 -0.718 0.000 1.302 139 S CA 0.253 58.051 58.200 -0.670 0.000 1.274 139 S CB -1.684 61.336 63.200 -0.301 0.000 1.559 139 S HN 0.668 nan 8.310 nan 0.000 0.658 140 R N 0.043 120.184 120.500 -0.599 0.000 2.711 140 R HA 0.570 4.909 4.340 -0.000 0.000 0.284 140 R C -0.644 175.621 176.300 -0.059 0.000 0.968 140 R CA -0.586 55.276 56.100 -0.396 0.000 0.924 140 R CB 0.561 30.517 30.300 -0.574 0.000 1.162 140 R HN 0.447 nan 8.270 nan 0.000 0.465 141 W N 4.136 125.600 121.300 0.272 0.000 2.287 141 W HA 0.265 4.925 4.660 0.000 0.000 0.313 141 W C -1.511 175.122 176.519 0.191 0.000 1.267 141 W CA -1.407 56.112 57.345 0.290 0.000 1.201 141 W CB 0.447 30.020 29.460 0.188 0.000 1.196 141 W HN 0.314 nan 8.180 nan 0.000 0.536 142 P HA 0.063 nan 4.420 nan 0.000 0.272 142 P C -0.359 177.048 177.300 0.177 0.000 1.230 142 P CA 0.009 63.136 63.100 0.045 0.000 0.788 142 P CB 0.771 32.397 31.700 -0.123 0.000 0.949 143 M N 1.397 121.064 119.600 0.111 0.000 2.242 143 M HA 0.288 4.768 4.480 -0.000 0.000 0.344 143 M C 0.443 176.787 176.300 0.073 0.000 1.140 143 M CA 0.197 55.567 55.300 0.117 0.000 1.160 143 M CB 0.054 32.717 32.600 0.105 0.000 1.491 143 M HN 0.188 nan 8.290 nan 0.000 0.459 144 I N 2.342 122.927 120.570 0.025 0.000 2.355 144 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 144 I C -1.109 174.900 176.117 -0.180 0.000 0.999 144 I CA -0.666 60.586 61.300 -0.080 0.000 1.163 144 I CB 1.037 38.984 38.000 -0.088 0.000 1.316 144 I HN 0.568 nan 8.210 nan 0.000 0.454 145 Y N 7.091 127.232 120.300 -0.264 0.000 2.335 145 Y HA 0.591 5.141 4.550 0.000 0.000 0.339 145 Y C -0.074 175.633 175.900 -0.322 0.000 0.987 145 Y CA 0.196 58.129 58.100 -0.279 0.000 1.140 145 Y CB 1.341 39.648 38.460 -0.256 0.000 1.173 145 Y HN 0.597 nan 8.280 nan 0.000 0.486 146 T N 3.111 117.129 114.554 -0.893 0.000 2.693 146 T HA 0.451 4.801 4.350 -0.000 0.000 0.304 146 T C -1.076 173.250 174.700 -0.622 0.000 1.471 146 T CA -0.233 61.432 62.100 -0.724 0.000 0.993 146 T CB 0.962 69.640 68.868 -0.317 0.000 1.554 146 T HN 0.735 nan 8.240 nan 0.000 0.496 147 T N -0.177 114.170 114.554 -0.346 0.000 2.940 147 T HA 0.739 5.089 4.350 -0.000 0.000 0.288 147 T C 1.537 176.223 174.700 -0.023 0.000 1.033 147 T CA -0.033 61.962 62.100 -0.175 0.000 1.033 147 T CB 1.333 70.179 68.868 -0.037 0.000 1.079 147 T HN 0.792 nan 8.240 nan 0.000 0.496 148 A N 1.005 123.810 122.820 -0.025 0.000 1.902 148 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 148 A C 1.930 179.591 177.584 0.129 0.000 1.181 148 A CA 2.197 54.263 52.037 0.048 0.000 0.623 148 A CB -1.332 17.676 19.000 0.012 0.000 0.818 148 A HN 1.058 nan 8.150 nan 0.000 0.443 149 D N -1.961 118.508 120.400 0.115 0.000 2.104 149 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 149 D C 1.676 178.056 176.300 0.134 0.000 0.994 149 D CA 1.659 55.738 54.000 0.132 0.000 0.830 149 D CB -0.299 40.607 40.800 0.177 0.000 0.959 149 D HN 0.628 nan 8.370 nan 0.000 0.452 150 W N 0.082 121.352 121.300 -0.049 0.000 2.381 150 W HA -0.050 4.610 4.660 -0.000 0.000 0.301 150 W C 2.132 178.614 176.519 -0.061 0.000 1.205 150 W CA 1.053 58.286 57.345 -0.186 0.000 1.285 150 W CB -0.493 28.625 29.460 -0.569 0.000 1.133 150 W HN 0.145 nan 8.180 nan 0.000 0.521 151 W N 1.482 122.867 121.300 0.141 0.000 2.363 151 W HA -0.277 4.383 4.660 -0.001 0.000 0.296 151 W C 1.949 178.380 176.519 -0.147 0.000 1.212 151 W CA 1.989 59.372 57.345 0.063 0.000 1.260 151 W CB -0.883 28.652 29.460 0.125 0.000 1.131 151 W HN -0.007 nan 8.180 nan 0.000 0.530 152 N N 0.715 119.454 118.700 0.065 0.000 2.106 152 N HA -0.229 4.510 4.740 -0.000 0.000 0.188 152 N C 2.023 177.385 175.510 -0.246 0.000 1.029 152 N CA 2.215 55.229 53.050 -0.059 0.000 0.848 152 N CB -0.702 37.802 38.487 0.028 0.000 1.007 152 N HN 0.080 nan 8.380 nan 0.000 0.423 153 R N -0.823 119.516 120.500 -0.269 0.000 2.075 153 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 153 R C 1.217 177.273 176.300 -0.407 0.000 1.126 153 R CA 1.663 57.602 56.100 -0.270 0.000 0.963 153 R CB -0.415 29.741 30.300 -0.240 0.000 0.858 153 R HN 0.338 nan 8.270 nan 0.000 0.435 154 c N -0.759 117.338 118.600 -0.838 0.000 2.912 154 c HA 0.211 4.781 4.570 -0.000 0.000 0.274 154 c C 1.905 175.458 174.090 -0.896 0.000 1.248 154 c CA 0.449 56.208 56.329 -0.950 0.000 1.694 154 c CB 0.474 41.877 42.510 -1.845 0.000 2.024 154 c HN 0.717 nan 8.230 nan 0.000 0.605 155 T N -3.642 110.266 114.554 -1.076 0.000 3.043 155 T HA 0.356 4.706 4.350 -0.000 0.000 0.272 155 T C 1.277 175.410 174.700 -0.945 0.000 0.990 155 T CA 1.012 62.528 62.100 -0.972 0.000 0.897 155 T CB 0.153 68.274 68.868 -1.244 0.000 1.111 155 T HN 0.764 nan 8.240 nan 0.000 0.529 156 G N 2.389 110.461 108.800 -1.215 0.000 2.198 156 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 156 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 156 G C 0.257 174.992 174.900 -0.274 0.000 1.042 156 G CA 0.261 44.979 45.100 -0.638 0.000 0.791 156 G HN 1.030 nan 8.290 nan 0.000 0.502 157 N N -2.154 116.383 118.700 -0.273 0.000 2.738 157 N HA -0.055 4.685 4.740 -0.000 0.000 0.249 157 N C 0.737 176.349 175.510 0.171 0.000 1.047 157 N CA 1.952 55.041 53.050 0.065 0.000 0.707 157 N CB -1.211 37.350 38.487 0.124 0.000 0.937 157 N HN 1.971 nan 8.380 nan 0.000 0.545 158 A N 0.561 123.390 122.820 0.014 0.000 2.498 158 A HA 0.262 4.582 4.320 -0.000 0.000 0.239 158 A C 0.845 178.689 177.584 0.434 0.000 1.068 158 A CA 0.314 52.459 52.037 0.179 0.000 0.766 158 A CB 0.401 19.453 19.000 0.087 0.000 1.003 158 A HN 0.431 nan 8.150 nan 0.000 0.497 159 K N 0.424 120.956 120.400 0.219 0.000 2.362 159 K HA 0.608 4.928 4.320 -0.000 0.000 0.245 159 K C 1.051 177.667 176.600 0.026 0.000 1.040 159 K CA 0.056 56.403 56.287 0.099 0.000 0.961 159 K CB 0.511 33.017 32.500 0.010 0.000 1.252 159 K HN 1.410 nan 8.250 nan 0.000 0.503 160 G N -0.107 108.586 108.800 -0.179 0.000 2.176 160 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 160 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 160 G C 0.344 174.846 174.900 -0.664 0.000 0.986 160 G CA -0.109 44.777 45.100 -0.356 0.000 0.643 160 G HN 0.477 nan 8.290 nan 0.000 0.522 161 F N 0.328 120.035 119.950 -0.405 0.000 2.752 161 F HA 0.368 4.895 4.527 -0.000 0.000 0.310 161 F C 2.388 177.643 175.800 -0.908 0.000 1.097 161 F CA 0.705 58.376 58.000 -0.548 0.000 1.238 161 F CB 0.214 38.963 39.000 -0.419 0.000 1.061 161 F HN 0.171 nan 8.300 nan 0.000 0.591 162 G N -0.189 107.972 108.800 -1.065 0.000 2.448 162 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 162 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 162 G C 1.168 175.744 174.900 -0.539 0.000 1.135 162 G CA 0.778 45.064 45.100 -1.357 0.000 0.784 162 G HN 0.134 nan 8.290 nan 0.000 0.543 163 D N 0.749 120.912 120.400 -0.395 0.000 2.183 163 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 163 D C 2.518 178.686 176.300 -0.219 0.000 0.969 163 D CA 1.090 54.942 54.000 -0.247 0.000 0.842 163 D CB 0.064 40.721 40.800 -0.238 0.000 0.957 163 D HN 0.585 nan 8.370 nan 0.000 0.484 164 K N -1.091 119.104 120.400 -0.342 0.000 2.329 164 K HA 0.202 4.522 4.320 -0.000 0.000 0.198 164 K C 0.417 176.937 176.600 -0.132 0.000 1.085 164 K CA 0.083 56.106 56.287 -0.440 0.000 0.961 164 K CB 0.240 31.996 32.500 -1.240 0.000 0.971 164 K HN -0.082 nan 8.250 nan 0.000 0.502 165 C N 3.813 123.120 119.300 0.013 0.000 2.285 165 C HA 0.442 4.902 4.460 -0.000 0.000 0.335 165 C C -2.482 172.754 174.990 0.410 0.000 1.267 165 C CA -1.709 57.481 59.018 0.286 0.000 1.762 165 C CB 0.557 28.525 27.740 0.381 0.000 2.365 165 C HN 0.278 nan 8.230 nan 0.000 0.527 166 P HA 0.156 nan 4.420 nan 0.000 0.268 166 P C -0.540 176.822 177.300 0.103 0.000 1.204 166 P CA -0.170 63.064 63.100 0.222 0.000 0.768 166 P CB 0.428 32.232 31.700 0.174 0.000 0.842 167 L N 5.351 126.512 121.223 -0.103 0.000 2.289 167 L HA 0.365 4.705 4.340 -0.000 0.000 0.285 167 L C -0.915 175.832 176.870 -0.204 0.000 1.049 167 L CA -0.246 54.279 54.840 -0.525 0.000 0.804 167 L CB 1.177 42.472 42.059 -1.275 0.000 1.195 167 L HN 0.054 nan 8.230 nan 0.000 0.428 168 V N 7.023 126.824 119.914 -0.188 0.000 2.313 168 V HA 0.356 4.475 4.120 -0.000 0.000 0.278 168 V C -0.030 175.991 176.094 -0.122 0.000 1.017 168 V CA -0.486 61.814 62.300 -0.001 0.000 0.823 168 V CB 1.063 32.979 31.823 0.156 0.000 1.010 168 V HN 0.632 nan 8.190 nan 0.000 0.443 169 L N 4.573 125.741 121.223 -0.092 0.000 2.287 169 L HA 0.757 5.097 4.340 -0.000 0.000 0.287 169 L C 0.461 177.288 176.870 -0.071 0.000 1.022 169 L CA -0.464 54.257 54.840 -0.197 0.000 0.814 169 L CB 1.520 43.456 42.059 -0.205 0.000 1.217 169 L HN 0.721 nan 8.230 nan 0.000 0.420 170 A N 4.595 127.300 122.820 -0.193 0.000 2.276 170 A HA 0.759 5.079 4.320 -0.000 0.000 0.300 170 A C -0.260 177.255 177.584 -0.116 0.000 1.235 170 A CA -0.155 51.835 52.037 -0.078 0.000 0.867 170 A CB 0.677 19.566 19.000 -0.186 0.000 1.137 170 A HN 0.838 nan 8.150 nan 0.000 0.527 171 A N 2.983 125.842 122.820 0.064 0.000 2.579 171 A HA 0.544 4.864 4.320 -0.000 0.000 0.288 171 A C -1.567 176.233 177.584 0.361 0.000 1.079 171 A CA -0.516 51.563 52.037 0.071 0.000 0.889 171 A CB 0.382 19.406 19.000 0.040 0.000 1.439 171 A HN 0.634 nan 8.150 nan 0.000 0.399 172 Y N 1.204 121.590 120.300 0.143 0.000 2.452 172 Y HA 0.737 5.287 4.550 -0.000 0.000 0.348 172 Y C 0.960 176.934 175.900 0.123 0.000 0.985 172 Y CA -0.591 57.568 58.100 0.098 0.000 1.214 172 Y CB 1.193 39.674 38.460 0.035 0.000 1.136 172 Y HN 0.777 nan 8.280 nan 0.000 0.523 173 S N 0.451 116.354 115.700 0.339 0.000 2.645 173 S HA 0.275 4.745 4.470 -0.000 0.000 0.268 173 S C 0.342 175.132 174.600 0.316 0.000 1.110 173 S CA -0.092 58.276 58.200 0.279 0.000 0.823 173 S CB 0.286 63.643 63.200 0.262 0.000 1.091 173 S HN 0.530 nan 8.310 nan 0.000 0.466 174 S N 0.898 116.734 115.700 0.227 0.000 2.558 174 S HA 0.283 4.753 4.470 -0.000 0.000 0.217 174 S C 0.529 175.301 174.600 0.286 0.000 0.975 174 S CA 0.513 58.845 58.200 0.221 0.000 0.912 174 S CB -0.438 62.835 63.200 0.121 0.000 0.776 174 S HN 1.158 nan 8.310 nan 0.000 0.526 175 S N 1.352 117.194 115.700 0.235 0.000 2.568 175 S HA 0.755 5.225 4.470 -0.000 0.000 0.302 175 S C -3.265 171.190 174.600 -0.242 0.000 1.082 175 S CA -1.829 56.418 58.200 0.078 0.000 1.009 175 S CB 1.301 64.511 63.200 0.017 0.000 1.069 175 S HN 0.026 nan 8.310 nan 0.000 0.500 176 P HA 0.339 nan 4.420 nan 0.000 0.272 176 P C -2.592 174.230 177.300 -0.796 0.000 1.240 176 P CA -1.178 61.081 63.100 -1.402 0.000 0.791 176 P CB -0.722 30.562 31.700 -0.693 0.000 0.978 177 P HA 0.118 nan 4.420 nan 0.000 0.268 177 P C 0.430 177.612 177.300 -0.196 0.000 1.205 177 P CA 0.233 63.062 63.100 -0.452 0.000 0.771 177 P CB 0.298 31.708 31.700 -0.483 0.000 0.858 178 K N 0.896 121.225 120.400 -0.120 0.000 2.276 178 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 178 K C 1.067 177.651 176.600 -0.026 0.000 1.052 178 K CA 1.227 57.481 56.287 -0.056 0.000 0.984 178 K CB -0.609 31.865 32.500 -0.043 0.000 0.836 178 K HN 0.620 nan 8.250 nan 0.000 0.490 179 T N 1.231 115.766 114.554 -0.032 0.000 2.749 179 T HA 0.567 4.916 4.350 -0.000 0.000 0.287 179 T C -0.671 174.026 174.700 -0.004 0.000 0.970 179 T CA -0.664 61.433 62.100 -0.006 0.000 0.980 179 T CB 0.148 69.018 68.868 0.004 0.000 0.924 179 T HN 0.109 nan 8.240 nan 0.000 0.456 180 I N 7.553 128.138 120.570 0.026 0.000 2.378 180 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 180 I C -1.829 174.335 176.117 0.078 0.000 0.992 180 I CA -2.870 58.454 61.300 0.040 0.000 1.154 180 I CB 1.292 39.338 38.000 0.076 0.000 1.315 180 I HN 0.588 nan 8.210 nan 0.000 0.448 181 P HA 0.351 nan 4.420 nan 0.000 0.278 181 P C 0.443 177.932 177.300 0.315 0.000 1.266 181 P CA 0.254 63.444 63.100 0.150 0.000 0.807 181 P CB 1.135 32.829 31.700 -0.010 0.000 1.094 182 G N 2.010 111.034 108.800 0.374 0.000 2.634 182 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.309 182 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.309 182 G C 0.184 175.179 174.900 0.159 0.000 1.265 182 G CA 0.872 46.186 45.100 0.357 0.000 0.998 182 G HN 0.750 nan 8.290 nan 0.000 0.551 183 D N -0.778 119.607 120.400 -0.024 0.000 2.462 183 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 183 D C 0.385 176.612 176.300 -0.121 0.000 1.173 183 D CA -0.495 53.458 54.000 -0.078 0.000 0.831 183 D CB -0.309 40.414 40.800 -0.128 0.000 1.001 183 D HN 0.495 nan 8.370 nan 0.000 0.499 184 W N 1.485 122.756 121.300 -0.049 0.000 2.223 184 W HA 0.075 4.734 4.660 -0.000 0.000 0.334 184 W C 1.173 177.656 176.519 -0.060 0.000 1.334 184 W CA -0.365 56.938 57.345 -0.070 0.000 1.246 184 W CB 0.917 30.315 29.460 -0.103 0.000 1.184 184 W HN -0.076 nan 8.180 nan 0.000 0.563 185 K N 0.915 121.399 120.400 0.139 0.000 2.062 185 K HA -0.043 4.276 4.320 -0.000 0.000 0.205 185 K C 0.995 177.611 176.600 0.025 0.000 1.051 185 K CA 1.114 57.430 56.287 0.049 0.000 0.941 185 K CB -0.062 32.437 32.500 -0.002 0.000 0.719 185 K HN 0.402 nan 8.250 nan 0.000 0.440 186 T N -1.788 112.778 114.554 0.020 0.000 2.693 186 T HA 0.300 4.650 4.350 -0.000 0.000 0.304 186 T C -1.708 172.938 174.700 -0.089 0.000 1.471 186 T CA -1.027 61.015 62.100 -0.096 0.000 0.993 186 T CB 0.126 68.793 68.868 -0.335 0.000 1.554 186 T HN 0.225 nan 8.240 nan 0.000 0.496 187 W N 1.192 122.412 121.300 -0.133 0.000 2.237 187 W HA 0.480 5.140 4.660 -0.000 0.000 0.335 187 W C 0.091 176.528 176.519 -0.136 0.000 1.230 187 W CA -0.578 56.661 57.345 -0.176 0.000 1.253 187 W CB -0.593 28.775 29.460 -0.154 0.000 1.129 187 W HN 0.618 nan 8.180 nan 0.000 0.590 188 T N 1.889 116.512 114.554 0.115 0.000 3.010 188 T HA 0.195 4.545 4.350 -0.000 0.000 0.252 188 T C 0.644 175.481 174.700 0.229 0.000 1.047 188 T CA 0.703 62.820 62.100 0.028 0.000 1.140 188 T CB 0.114 69.036 68.868 0.090 0.000 0.885 188 T HN 0.254 nan 8.240 nan 0.000 0.464 189 I N 0.345 121.174 120.570 0.431 0.000 2.619 189 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 189 I C -1.706 174.645 176.117 0.389 0.000 1.100 189 I CA -1.104 60.481 61.300 0.475 0.000 1.043 189 I CB 2.740 40.939 38.000 0.332 0.000 1.239 189 I HN 0.217 nan 8.210 nan 0.000 0.420 190 W N 6.926 128.162 121.300 -0.107 0.000 2.361 190 W HA 0.399 5.059 4.660 -0.000 0.000 0.314 190 W C -0.686 175.729 176.519 -0.173 0.000 1.041 190 W CA -0.991 56.033 57.345 -0.534 0.000 1.241 190 W CB 1.082 29.690 29.460 -1.420 0.000 1.279 190 W HN 0.447 nan 8.180 nan 0.000 0.436 191 Q N 5.991 125.772 119.800 -0.031 0.000 2.389 191 Q HA 0.051 4.391 4.340 -0.000 0.000 0.244 191 Q C 1.030 176.873 176.000 -0.261 0.000 1.056 191 Q CA 0.128 55.886 55.803 -0.076 0.000 0.908 191 Q CB 0.480 29.362 28.738 0.241 0.000 1.273 191 Q HN 0.706 nan 8.270 nan 0.000 0.471 192 N N 1.433 119.683 118.700 -0.750 0.000 2.325 192 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 192 N C -0.176 175.085 175.510 -0.416 0.000 1.088 192 N CA 0.233 52.671 53.050 -1.020 0.000 0.879 192 N CB 0.625 38.001 38.487 -1.851 0.000 0.983 192 N HN 0.377 nan 8.380 nan 0.000 0.471 193 S N 0.130 115.510 115.700 -0.533 0.000 2.565 193 S HA 0.259 4.729 4.470 -0.000 0.000 0.269 193 S C -1.398 172.673 174.600 -0.882 0.000 1.153 193 S CA -0.573 57.158 58.200 -0.781 0.000 0.835 193 S CB 1.456 64.418 63.200 -0.397 0.000 1.122 193 S HN 0.089 nan 8.310 nan 0.000 0.462 194 D N -0.013 119.840 120.400 -0.912 0.000 2.388 194 D HA 0.248 4.887 4.640 -0.000 0.000 0.221 194 D C -0.068 176.118 176.300 -0.190 0.000 1.133 194 D CA -0.260 53.480 54.000 -0.434 0.000 0.831 194 D CB -0.123 40.530 40.800 -0.246 0.000 0.962 194 D HN 0.555 nan 8.370 nan 0.000 0.502 195 K N 0.484 120.771 120.400 -0.190 0.000 3.253 195 K HA 0.106 4.426 4.320 -0.000 0.000 0.174 195 K C -1.110 175.442 176.600 -0.079 0.000 1.071 195 K CA -0.825 55.395 56.287 -0.112 0.000 0.836 195 K CB 0.499 32.923 32.500 -0.126 0.000 0.922 195 K HN 0.011 nan 8.250 nan 0.000 0.565 196 Y N 2.750 122.947 120.300 -0.172 0.000 2.511 196 Y HA -0.090 4.460 4.550 -0.000 0.000 0.332 196 Y C 1.397 177.146 175.900 -0.252 0.000 1.177 196 Y CA -0.122 57.858 58.100 -0.201 0.000 1.422 196 Y CB 0.868 39.234 38.460 -0.157 0.000 1.271 196 Y HN 0.286 nan 8.280 nan 0.000 0.550 197 K N 2.122 121.913 120.400 -1.015 0.000 2.211 197 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 197 K C 0.275 176.224 176.600 -1.084 0.000 1.047 197 K CA 2.272 57.978 56.287 -0.968 0.000 0.935 197 K CB -0.332 31.593 32.500 -0.958 0.000 0.728 197 K HN 0.819 nan 8.250 nan 0.000 0.452 198 H N 0.253 118.686 119.070 -1.062 0.000 2.487 198 H HA 0.333 4.889 4.556 -0.000 0.000 0.290 198 H C -0.127 175.023 175.328 -0.297 0.000 1.081 198 H CA 0.061 55.742 56.048 -0.612 0.000 1.116 198 H CB 1.082 30.449 29.762 -0.659 0.000 1.560 198 H HN 0.504 nan 8.280 nan 0.000 0.548 199 G N -0.684 108.062 108.800 -0.090 0.000 2.697 199 G HA2 0.316 4.275 3.960 -0.000 0.000 0.684 199 G HA3 0.316 4.275 3.960 -0.000 0.000 0.684 199 G C 0.284 175.333 174.900 0.248 0.000 1.274 199 G CA -0.609 44.540 45.100 0.082 0.000 0.806 199 G HN 0.789 nan 8.290 nan 0.000 0.644 200 G N 1.469 110.371 108.800 0.170 0.000 2.552 200 G HA2 0.046 4.006 3.960 -0.000 0.000 0.265 200 G HA3 0.046 4.006 3.960 -0.000 0.000 0.265 200 G C -0.159 174.827 174.900 0.142 0.000 1.234 200 G CA 0.684 45.887 45.100 0.172 0.000 0.944 200 G HN 1.472 nan 8.290 nan 0.000 0.568 201 D N 0.062 120.523 120.400 0.102 0.000 2.217 201 D HA 0.555 5.195 4.640 -0.000 0.000 0.248 201 D C 0.017 176.300 176.300 -0.028 0.000 1.008 201 D CA 0.148 54.150 54.000 0.003 0.000 0.914 201 D CB 1.685 42.468 40.800 -0.029 0.000 1.182 201 D HN 0.469 nan 8.370 nan 0.000 0.451 202 S N 0.554 116.180 115.700 -0.125 0.000 2.525 202 S HA 0.270 4.740 4.470 -0.000 0.000 0.278 202 S C -0.863 173.583 174.600 -0.257 0.000 1.234 202 S CA -0.590 57.464 58.200 -0.245 0.000 1.058 202 S CB 0.498 63.590 63.200 -0.181 0.000 0.983 202 S HN 0.241 nan 8.310 nan 0.000 0.495 203 D N 2.918 123.164 120.400 -0.256 0.000 2.671 203 D HA 0.403 5.043 4.640 -0.000 0.000 0.232 203 D C -0.940 175.385 176.300 0.043 0.000 1.114 203 D CA -0.687 53.264 54.000 -0.081 0.000 0.858 203 D CB 1.686 42.548 40.800 0.103 0.000 1.544 203 D HN 0.383 nan 8.370 nan 0.000 0.471 204 K N 1.568 122.070 120.400 0.171 0.000 2.463 204 K HA 0.304 4.624 4.320 -0.000 0.000 0.255 204 K C -0.737 176.217 176.600 0.591 0.000 0.942 204 K CA -0.740 55.758 56.287 0.351 0.000 0.814 204 K CB 2.023 34.668 32.500 0.241 0.000 1.122 204 K HN 0.380 nan 8.250 nan 0.000 0.425 205 F N 2.826 123.071 119.950 0.491 0.000 2.412 205 F HA 0.201 4.728 4.527 0.000 0.000 0.348 205 F C 0.696 176.704 175.800 0.346 0.000 1.102 205 F CA -0.514 57.667 58.000 0.303 0.000 1.196 205 F CB 0.705 39.685 39.000 -0.032 0.000 1.144 205 F HN 0.390 nan 8.300 nan 0.000 0.541 206 N N 4.396 122.662 118.700 -0.724 0.000 2.549 206 N HA 0.430 5.170 4.740 -0.000 0.000 0.267 206 N C -0.135 174.829 175.510 -0.910 0.000 1.182 206 N CA 0.914 53.502 53.050 -0.771 0.000 1.019 206 N CB -0.223 37.591 38.487 -1.122 0.000 1.380 206 N HN 1.036 nan 8.380 nan 0.000 0.505 207 G N 2.496 111.098 108.800 -0.330 0.000 2.359 207 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.303 207 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.303 207 G C -3.323 171.765 174.900 0.313 0.000 1.293 207 G CA -0.929 44.164 45.100 -0.011 0.000 0.964 207 G HN 0.281 nan 8.290 nan 0.000 0.531 208 P HA 0.379 nan 4.420 nan 0.000 0.279 208 P C 1.018 178.454 177.300 0.228 0.000 1.276 208 P CA -0.416 62.822 63.100 0.231 0.000 0.801 208 P CB 0.929 32.714 31.700 0.141 0.000 1.127 209 M N 1.177 120.858 119.600 0.136 0.000 2.149 209 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 209 M C 1.902 178.211 176.300 0.015 0.000 1.064 209 M CA 2.706 58.041 55.300 0.057 0.000 1.102 209 M CB -1.900 30.737 32.600 0.062 0.000 1.369 209 M HN 0.531 nan 8.290 nan 0.000 0.408 210 T N -2.544 112.040 114.554 0.050 0.000 2.759 210 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 210 T C 1.831 176.555 174.700 0.039 0.000 1.042 210 T CA 1.340 63.464 62.100 0.040 0.000 1.140 210 T CB -0.470 68.428 68.868 0.051 0.000 0.864 210 T HN 0.363 nan 8.240 nan 0.000 0.455 211 Q N 0.436 120.293 119.800 0.096 0.000 2.123 211 Q HA 0.163 4.503 4.340 -0.000 0.000 0.199 211 Q C 2.350 178.327 176.000 -0.039 0.000 0.966 211 Q CA 0.711 56.609 55.803 0.159 0.000 0.845 211 Q CB -0.669 28.291 28.738 0.369 0.000 0.907 211 Q HN 0.510 nan 8.270 nan 0.000 0.439 212 L N 1.194 122.153 121.223 -0.439 0.000 2.046 212 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 212 L C 2.127 178.761 176.870 -0.392 0.000 1.077 212 L CA 1.748 55.988 54.840 -1.000 0.000 0.747 212 L CB -0.370 41.087 42.059 -1.004 0.000 0.896 212 L HN 0.047 nan 8.230 nan 0.000 0.432 213 R N -0.301 120.088 120.500 -0.185 0.000 2.120 213 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 213 R C 2.176 178.468 176.300 -0.013 0.000 1.123 213 R CA 1.518 57.577 56.100 -0.070 0.000 0.975 213 R CB -0.323 29.959 30.300 -0.029 0.000 0.866 213 R HN 0.455 nan 8.270 nan 0.000 0.446 214 K N 0.463 120.861 120.400 -0.003 0.000 2.155 214 K HA -0.097 4.222 4.320 -0.000 0.000 0.203 214 K C 2.003 178.641 176.600 0.062 0.000 1.052 214 K CA 0.600 56.917 56.287 0.049 0.000 0.948 214 K CB -0.150 32.391 32.500 0.068 0.000 0.728 214 K HN 0.003 nan 8.250 nan 0.000 0.448 215 L N 1.229 122.461 121.223 0.016 0.000 2.042 215 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 215 L C 2.166 179.080 176.870 0.074 0.000 1.076 215 L CA 1.831 56.693 54.840 0.036 0.000 0.749 215 L CB -0.612 41.431 42.059 -0.027 0.000 0.893 215 L HN 0.119 nan 8.230 nan 0.000 0.432 216 A N -1.140 121.726 122.820 0.077 0.000 1.898 216 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 216 A C 2.455 180.292 177.584 0.421 0.000 1.181 216 A CA 1.935 54.109 52.037 0.229 0.000 0.620 216 A CB -0.955 18.119 19.000 0.125 0.000 0.819 216 A HN 0.647 nan 8.150 nan 0.000 0.442 217 S N -1.655 114.211 115.700 0.276 0.000 2.406 217 S HA 0.408 4.878 4.470 -0.000 0.000 0.224 217 S C 1.301 176.127 174.600 0.376 0.000 1.030 217 S CA 1.078 59.480 58.200 0.337 0.000 0.958 217 S CB -0.846 62.456 63.200 0.170 0.000 0.811 217 S HN 2.114 nan 8.310 nan 0.000 0.489 218 G N 0.000 108.914 108.800 0.191 0.000 5.446 218 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 218 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 218 G CA 0.000 45.156 45.100 0.093 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925