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 2hkf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPN DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YFcSQSTHVP DATA SEQUENCE FTFGSGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 V N 2.772 122.684 119.914 -0.004 0.000 2.415 2 V HA 0.180 4.307 4.120 0.011 0.000 0.267 2 V C 0.869 176.978 176.094 0.024 0.000 1.042 2 V CA -0.415 61.882 62.300 -0.005 0.000 1.000 2 V CB 1.066 32.897 31.823 0.014 0.000 1.015 2 V HN 0.337 nan 8.190 nan 0.000 0.478 3 V N 7.444 127.372 119.914 0.023 0.000 2.508 3 V HA 0.210 4.337 4.120 0.011 0.000 0.281 3 V C 0.426 176.549 176.094 0.048 0.000 1.041 3 V CA -0.130 62.193 62.300 0.038 0.000 1.016 3 V CB 0.981 32.825 31.823 0.034 0.000 0.984 3 V HN 0.695 nan 8.190 nan 0.000 0.478 4 M N 4.385 124.020 119.600 0.057 0.000 2.066 4 M HA 0.337 4.824 4.480 0.011 0.000 0.340 4 M C -0.063 176.284 176.300 0.077 0.000 1.053 4 M CA -0.101 55.233 55.300 0.057 0.000 0.983 4 M CB 0.825 33.447 32.600 0.037 0.000 1.520 4 M HN 0.522 nan 8.290 nan 0.000 0.428 5 T N 4.176 118.777 114.554 0.079 0.000 2.770 5 T HA 0.441 4.798 4.350 0.011 0.000 0.297 5 T C 0.158 174.917 174.700 0.099 0.000 0.997 5 T CA -0.498 61.651 62.100 0.081 0.000 0.949 5 T CB 0.969 69.877 68.868 0.068 0.000 0.941 5 T HN 0.493 nan 8.240 nan 0.000 0.457 6 Q N 1.837 121.700 119.800 0.105 0.000 2.230 6 Q HA 0.604 4.951 4.340 0.011 0.000 0.253 6 Q C -0.491 175.571 176.000 0.103 0.000 0.919 6 Q CA -0.706 55.176 55.803 0.132 0.000 0.908 6 Q CB 1.616 30.443 28.738 0.147 0.000 1.245 6 Q HN 0.478 nan 8.270 nan 0.000 0.437 7 T N 3.245 117.866 114.554 0.112 0.000 2.928 7 T HA 0.431 4.787 4.350 0.011 0.000 0.296 7 T C -2.497 172.244 174.700 0.068 0.000 1.000 7 T CA -1.172 60.972 62.100 0.074 0.000 0.989 7 T CB 1.677 70.583 68.868 0.063 0.000 1.005 7 T HN 0.423 nan 8.240 nan 0.000 0.442 8 P HA 0.391 nan 4.420 nan 0.000 0.279 8 P C 0.391 177.711 177.300 0.033 0.000 1.282 8 P CA -0.612 62.505 63.100 0.030 0.000 0.788 8 P CB 1.349 33.059 31.700 0.017 0.000 1.139 9 L N -1.259 119.973 121.223 0.015 0.000 2.416 9 L HA 0.106 4.452 4.340 0.011 0.000 0.216 9 L C 1.396 178.265 176.870 -0.002 0.000 1.098 9 L CA 0.915 55.759 54.840 0.007 0.000 0.840 9 L CB -0.063 41.992 42.059 -0.006 0.000 0.981 9 L HN 0.375 nan 8.230 nan 0.000 0.462 10 S N 0.364 116.061 115.700 -0.004 0.000 2.561 10 S HA 0.498 4.975 4.470 0.011 0.000 0.303 10 S C -1.119 173.495 174.600 0.023 0.000 1.110 10 S CA -0.522 57.681 58.200 0.004 0.000 1.034 10 S CB 1.499 64.678 63.200 -0.033 0.000 1.010 10 S HN 0.029 nan 8.310 nan 0.000 0.482 11 L N 7.296 128.546 121.223 0.046 0.000 2.366 11 L HA 0.631 4.977 4.340 0.011 0.000 0.266 11 L C -2.695 174.219 176.870 0.073 0.000 1.010 11 L CA -1.980 52.886 54.840 0.044 0.000 0.879 11 L CB 1.243 43.312 42.059 0.017 0.000 1.228 11 L HN 0.396 nan 8.230 nan 0.000 0.439 12 P HA 0.220 nan 4.420 nan 0.000 0.271 12 P C -1.139 176.209 177.300 0.081 0.000 1.220 12 P CA 0.040 63.222 63.100 0.137 0.000 0.768 12 P CB 1.378 33.197 31.700 0.199 0.000 0.848 13 V N 3.114 123.068 119.914 0.067 0.000 2.925 13 V HA 0.418 4.544 4.120 0.011 0.000 0.311 13 V C -0.626 175.478 176.094 0.016 0.000 1.104 13 V CA -0.543 61.774 62.300 0.028 0.000 0.954 13 V CB 2.493 34.320 31.823 0.008 0.000 1.022 13 V HN 0.410 nan 8.190 nan 0.000 0.427 14 S N 6.017 121.716 115.700 -0.001 0.000 2.499 14 S HA 0.576 5.053 4.470 0.011 0.000 0.279 14 S C -0.248 174.342 174.600 -0.016 0.000 1.219 14 S CA -0.451 57.742 58.200 -0.012 0.000 1.062 14 S CB 0.930 64.120 63.200 -0.016 0.000 0.978 14 S HN 0.618 nan 8.310 nan 0.000 0.489 15 L N 2.542 123.756 121.223 -0.015 0.000 2.525 15 L HA 0.255 4.601 4.340 0.011 0.000 0.278 15 L C 1.578 178.433 176.870 -0.025 0.000 1.218 15 L CA 0.569 55.399 54.840 -0.016 0.000 0.878 15 L CB -0.223 41.829 42.059 -0.011 0.000 1.127 15 L HN 1.062 nan 8.230 nan 0.000 0.492 16 G N 1.534 110.314 108.800 -0.033 0.000 2.217 16 G HA2 -0.226 3.741 3.960 0.011 0.000 0.246 16 G HA3 -0.226 3.741 3.960 0.011 0.000 0.246 16 G C 0.048 174.920 174.900 -0.046 0.000 0.990 16 G CA -0.089 44.988 45.100 -0.038 0.000 0.627 16 G HN 0.611 nan 8.290 nan 0.000 0.522 17 D N 0.442 120.815 120.400 -0.046 0.000 2.348 17 D HA 0.493 5.140 4.640 0.011 0.000 0.249 17 D C 0.560 176.816 176.300 -0.073 0.000 1.110 17 D CA -0.251 53.718 54.000 -0.051 0.000 0.967 17 D CB 0.604 41.380 40.800 -0.039 0.000 1.139 17 D HN 0.263 nan 8.370 nan 0.000 0.466 18 Q N -0.057 119.697 119.800 -0.076 0.000 2.354 18 Q HA 0.527 4.874 4.340 0.011 0.000 0.244 18 Q C -1.282 174.657 176.000 -0.102 0.000 0.969 18 Q CA -0.397 55.346 55.803 -0.101 0.000 0.885 18 Q CB 1.185 29.869 28.738 -0.089 0.000 1.241 18 Q HN 0.503 nan 8.270 nan 0.000 0.461 19 A N 1.987 124.725 122.820 -0.138 0.000 2.414 19 A HA 0.695 5.022 4.320 0.011 0.000 0.306 19 A C -1.240 176.243 177.584 -0.169 0.000 1.054 19 A CA -0.509 51.444 52.037 -0.140 0.000 0.724 19 A CB 1.968 20.872 19.000 -0.160 0.000 1.267 19 A HN 0.625 nan 8.150 nan 0.000 0.418 20 S N 0.579 116.195 115.700 -0.140 0.000 2.538 20 S HA 0.719 5.196 4.470 0.011 0.000 0.288 20 S C -0.878 173.647 174.600 -0.125 0.000 1.108 20 S CA -0.285 57.827 58.200 -0.147 0.000 0.971 20 S CB 1.138 64.280 63.200 -0.097 0.000 1.041 20 S HN 0.554 nan 8.310 nan 0.000 0.483 21 I N 1.809 122.287 120.570 -0.154 0.000 2.498 21 I HA 0.432 4.609 4.170 0.011 0.000 0.290 21 I C -0.040 176.126 176.117 0.081 0.000 1.032 21 I CA -0.485 60.785 61.300 -0.050 0.000 1.073 21 I CB 2.132 40.082 38.000 -0.082 0.000 1.251 21 I HN 0.534 nan 8.210 nan 0.000 0.426 22 S N 5.114 120.913 115.700 0.165 0.000 2.525 22 S HA 0.503 4.980 4.470 0.011 0.000 0.278 22 S C -0.829 173.980 174.600 0.349 0.000 1.234 22 S CA -0.394 57.945 58.200 0.231 0.000 1.058 22 S CB 1.065 64.342 63.200 0.129 0.000 0.983 22 S HN 0.769 nan 8.310 nan 0.000 0.495 23 c N 6.657 125.508 118.600 0.418 0.000 2.397 23 c HA 0.694 5.270 4.570 0.011 0.000 0.325 23 c C -0.677 173.581 174.090 0.281 0.000 1.201 23 c CA -0.626 55.882 56.329 0.298 0.000 1.377 23 c CB -0.008 42.576 42.510 0.123 0.000 2.038 23 c HN 1.052 nan 8.230 nan 0.000 0.457 24 R N 3.761 124.371 120.500 0.184 0.000 2.562 24 R HA 0.647 4.993 4.340 0.011 0.000 0.298 24 R C -0.256 176.129 176.300 0.141 0.000 0.961 24 R CA -0.202 55.992 56.100 0.158 0.000 0.881 24 R CB 2.225 32.577 30.300 0.087 0.000 1.159 24 R HN 0.863 nan 8.270 nan 0.000 0.450 25 S N -0.060 115.740 115.700 0.166 0.000 2.608 25 S HA 0.111 4.588 4.470 0.011 0.000 0.291 25 S C 1.092 175.740 174.600 0.080 0.000 1.146 25 S CA -0.688 57.589 58.200 0.128 0.000 1.043 25 S CB 1.821 65.132 63.200 0.184 0.000 1.037 25 S HN 0.685 nan 8.310 nan 0.000 0.520 26 S N 0.498 116.228 115.700 0.050 0.000 2.474 26 S HA -0.017 4.459 4.470 0.011 0.000 0.235 26 S C 0.619 175.225 174.600 0.010 0.000 0.997 26 S CA 0.372 58.586 58.200 0.023 0.000 0.949 26 S CB -0.807 62.398 63.200 0.008 0.000 0.766 26 S HN 0.970 nan 8.310 nan 0.000 0.517 27 Q N -0.147 119.664 119.800 0.017 0.000 2.511 27 Q HA 0.578 4.925 4.340 0.011 0.000 0.289 27 Q C -0.939 175.115 176.000 0.091 0.000 1.021 27 Q CA -0.908 54.904 55.803 0.015 0.000 0.785 27 Q CB 1.116 29.816 28.738 -0.064 0.000 1.472 27 Q HN 0.008 nan 8.270 nan 0.000 0.411 28 S N 0.236 116.000 115.700 0.107 0.000 2.558 28 S HA 0.040 4.517 4.470 0.011 0.000 0.293 28 S C 0.436 175.206 174.600 0.284 0.000 1.292 28 S CA -0.309 57.990 58.200 0.164 0.000 1.063 28 S CB 0.091 63.362 63.200 0.118 0.000 0.831 28 S HN 0.504 nan 8.310 nan 0.000 0.499 29 L N 5.951 127.338 121.223 0.275 0.000 2.628 29 L HA 0.324 4.671 4.340 0.011 0.000 0.229 29 L C 0.035 176.982 176.870 0.129 0.000 1.137 29 L CA 0.439 55.411 54.840 0.220 0.000 0.909 29 L CB -0.241 41.904 42.059 0.144 0.000 1.137 29 L HN 0.501 nan 8.230 nan 0.000 0.470 30 V N 0.705 120.703 119.914 0.140 0.000 2.470 30 V HA 0.044 4.171 4.120 0.011 0.000 0.276 30 V C 0.694 176.845 176.094 0.094 0.000 1.040 30 V CA -0.545 61.808 62.300 0.088 0.000 1.008 30 V CB 0.281 32.147 31.823 0.072 0.000 0.990 30 V HN 0.250 nan 8.190 nan 0.000 0.477 31 H N 3.604 122.678 119.070 0.007 0.000 2.547 31 H HA 0.140 4.702 4.556 0.010 0.000 0.362 31 H C 1.337 176.692 175.328 0.045 0.000 1.181 31 H CA 0.305 56.382 56.048 0.047 0.000 1.376 31 H CB 1.651 31.500 29.762 0.145 0.000 1.488 31 H HN 0.742 nan 8.280 nan 0.000 0.583 32 S N 2.450 117.939 115.700 -0.351 0.000 2.402 32 S HA -0.282 4.195 4.470 0.011 0.000 0.233 32 S C 1.472 176.139 174.600 0.111 0.000 1.030 32 S CA 1.498 59.634 58.200 -0.107 0.000 1.003 32 S CB -0.318 62.780 63.200 -0.170 0.000 0.813 32 S HN 0.799 nan 8.310 nan 0.000 0.477 33 N N 1.570 120.506 118.700 0.393 0.000 2.521 33 N HA 0.163 4.910 4.740 0.011 0.000 0.188 33 N C 1.156 176.747 175.510 0.134 0.000 1.146 33 N CA 0.909 54.114 53.050 0.259 0.000 0.893 33 N CB -0.634 38.011 38.487 0.263 0.000 0.975 33 N HN 0.534 nan 8.380 nan 0.000 0.451 34 G N -0.762 108.103 108.800 0.108 0.000 2.217 34 G HA2 -0.304 3.662 3.960 0.011 0.000 0.246 34 G HA3 -0.304 3.662 3.960 0.011 0.000 0.246 34 G C -0.244 174.641 174.900 -0.025 0.000 0.990 34 G CA 0.052 45.173 45.100 0.036 0.000 0.627 34 G HN 0.569 nan 8.290 nan 0.000 0.522 35 N N 0.607 119.254 118.700 -0.088 0.000 2.503 35 N HA 0.513 5.260 4.740 0.011 0.000 0.267 35 N C -0.411 174.863 175.510 -0.393 0.000 1.214 35 N CA 0.788 53.629 53.050 -0.348 0.000 0.959 35 N CB 0.696 38.752 38.487 -0.718 0.000 1.142 35 N HN 0.103 nan 8.380 nan 0.000 0.455 36 T N 2.160 116.457 114.554 -0.427 0.000 2.864 36 T HA 0.202 4.559 4.350 0.011 0.000 0.310 36 T C -0.915 173.549 174.700 -0.393 0.000 1.040 36 T CA -0.366 61.567 62.100 -0.279 0.000 0.977 36 T CB -0.059 68.778 68.868 -0.052 0.000 0.976 36 T HN 0.322 nan 8.240 nan 0.000 0.459 37 Y N 3.406 123.611 120.300 -0.159 0.000 2.767 37 Y HA 0.474 5.030 4.550 0.010 0.000 0.354 37 Y C 0.060 175.499 175.900 -0.767 0.000 1.292 37 Y CA -0.972 56.975 58.100 -0.255 0.000 1.749 37 Y CB -0.132 38.259 38.460 -0.115 0.000 1.841 37 Y HN 0.458 nan 8.280 nan 0.000 0.454 38 L N 3.097 123.842 121.223 -0.796 0.000 2.333 38 L HA 0.605 4.952 4.340 0.011 0.000 0.280 38 L C -1.023 175.301 176.870 -0.911 0.000 1.004 38 L CA -0.293 53.946 54.840 -1.002 0.000 0.820 38 L CB 0.754 42.087 42.059 -1.210 0.000 1.247 38 L HN 0.305 nan 8.230 nan 0.000 0.416 39 H N 2.274 121.133 119.070 -0.351 0.000 2.928 39 H HA 0.427 4.988 4.556 0.009 0.000 0.371 39 H C -1.780 173.311 175.328 -0.395 0.000 1.186 39 H CA -0.718 55.186 56.048 -0.239 0.000 1.134 39 H CB 1.168 30.865 29.762 -0.108 0.000 1.824 39 H HN 0.601 nan 8.280 nan 0.000 0.554 40 W N 0.875 122.115 121.300 -0.099 0.000 2.702 40 W HA 0.489 5.151 4.660 0.004 0.000 0.331 40 W C -1.096 175.192 176.519 -0.384 0.000 1.049 40 W CA -0.551 56.766 57.345 -0.047 0.000 1.230 40 W CB 1.211 30.708 29.460 0.062 0.000 1.408 40 W HN 0.365 nan 8.180 nan 0.000 0.492 41 Y N 2.840 123.408 120.300 0.447 0.000 2.446 41 Y HA 0.603 5.158 4.550 0.009 0.000 0.345 41 Y C -0.501 175.524 175.900 0.209 0.000 0.984 41 Y CA -1.377 56.889 58.100 0.276 0.000 1.058 41 Y CB 1.702 40.309 38.460 0.246 0.000 1.220 41 Y HN 0.178 nan 8.280 nan 0.000 0.455 42 L N 3.331 124.621 121.223 0.112 0.000 2.313 42 L HA 0.519 4.866 4.340 0.011 0.000 0.283 42 L C -0.869 175.983 176.870 -0.029 0.000 1.013 42 L CA -0.568 54.142 54.840 -0.217 0.000 0.816 42 L CB 1.638 43.439 42.059 -0.430 0.000 1.236 42 L HN 0.740 nan 8.230 nan 0.000 0.419 43 Q N 4.340 124.139 119.800 -0.002 0.000 2.341 43 Q HA 0.415 4.761 4.340 0.011 0.000 0.268 43 Q C -1.127 174.880 176.000 0.011 0.000 1.013 43 Q CA -0.663 55.177 55.803 0.062 0.000 0.798 43 Q CB 1.132 29.987 28.738 0.195 0.000 1.253 43 Q HN 0.666 nan 8.270 nan 0.000 0.457 44 K N 3.918 124.320 120.400 0.004 0.000 2.118 44 K HA 0.402 4.729 4.320 0.011 0.000 0.264 44 K C -2.444 174.173 176.600 0.029 0.000 1.000 44 K CA -1.839 54.456 56.287 0.013 0.000 0.929 44 K CB 0.505 33.013 32.500 0.014 0.000 1.021 44 K HN 0.414 nan 8.250 nan 0.000 0.463 45 P HA -0.053 nan 4.420 nan 0.000 0.262 45 P C 0.220 177.537 177.300 0.028 0.000 1.182 45 P CA 0.796 63.919 63.100 0.039 0.000 0.761 45 P CB 0.365 32.091 31.700 0.042 0.000 0.795 46 G N 1.714 110.529 108.800 0.025 0.000 2.273 46 G HA2 -0.256 3.711 3.960 0.011 0.000 0.280 46 G HA3 -0.256 3.711 3.960 0.011 0.000 0.280 46 G C -0.197 174.708 174.900 0.009 0.000 1.047 46 G CA -0.155 44.954 45.100 0.015 0.000 0.869 46 G HN 0.600 nan 8.290 nan 0.000 0.502 47 Q N -0.764 119.040 119.800 0.007 0.000 2.416 47 Q HA 0.578 4.924 4.340 0.011 0.000 0.281 47 Q C 0.238 176.231 176.000 -0.011 0.000 1.067 47 Q CA -0.332 55.472 55.803 0.002 0.000 0.809 47 Q CB 1.952 30.696 28.738 0.010 0.000 1.418 47 Q HN 0.644 nan 8.270 nan 0.000 0.411 48 S N 0.703 116.391 115.700 -0.019 0.000 2.572 48 S HA 0.360 4.836 4.470 0.011 0.000 0.279 48 S C -2.397 172.190 174.600 -0.022 0.000 1.341 48 S CA -0.969 57.206 58.200 -0.040 0.000 1.043 48 S CB 0.129 63.305 63.200 -0.040 0.000 0.887 48 S HN 0.249 nan 8.310 nan 0.000 0.516 49 P HA 0.224 nan 4.420 nan 0.000 0.269 49 P C -0.908 176.443 177.300 0.084 0.000 1.209 49 P CA -0.212 62.899 63.100 0.018 0.000 0.776 49 P CB 0.189 31.839 31.700 -0.082 0.000 0.876 50 N N 1.104 119.887 118.700 0.138 0.000 2.342 50 N HA 0.396 5.142 4.740 0.011 0.000 0.293 50 N C -0.945 174.667 175.510 0.169 0.000 1.026 50 N CA -0.854 52.275 53.050 0.131 0.000 0.857 50 N CB 0.946 39.475 38.487 0.070 0.000 1.256 50 N HN 0.280 nan 8.380 nan 0.000 0.484 51 L N 2.531 123.806 121.223 0.087 0.000 2.453 51 L HA 0.102 4.449 4.340 0.011 0.000 0.272 51 L C -0.097 176.724 176.870 -0.082 0.000 1.182 51 L CA 0.348 55.063 54.840 -0.208 0.000 0.858 51 L CB 0.354 42.109 42.059 -0.505 0.000 1.120 51 L HN 0.627 nan 8.230 nan 0.000 0.474 52 L N 5.477 126.619 121.223 -0.135 0.000 2.519 52 L HA 0.436 4.782 4.340 0.011 0.000 0.194 52 L C 0.125 177.044 176.870 0.081 0.000 1.072 52 L CA 0.717 55.530 54.840 -0.044 0.000 0.845 52 L CB -0.155 41.837 42.059 -0.112 0.000 1.138 52 L HN 0.529 nan 8.230 nan 0.000 0.487 53 I N -0.925 119.704 120.570 0.098 0.000 2.569 53 I HA 0.291 4.468 4.170 0.011 0.000 0.290 53 I C -1.170 175.067 176.117 0.199 0.000 1.088 53 I CA -0.640 60.755 61.300 0.158 0.000 1.047 53 I CB 2.048 40.174 38.000 0.211 0.000 1.237 53 I HN 0.067 nan 8.210 nan 0.000 0.421 54 Y N 2.674 123.036 120.300 0.105 0.000 2.524 54 Y HA 0.650 5.206 4.550 0.009 0.000 0.344 54 Y C -0.004 176.018 175.900 0.203 0.000 1.012 54 Y CA -2.122 56.079 58.100 0.168 0.000 1.068 54 Y CB 1.122 39.571 38.460 -0.019 0.000 1.249 54 Y HN 0.494 nan 8.280 nan 0.000 0.468 55 K N 2.601 123.237 120.400 0.393 0.000 3.451 55 K HA -0.227 4.100 4.320 0.011 0.000 0.273 55 K C 0.206 176.781 176.600 -0.041 0.000 0.944 55 K CA 0.849 57.186 56.287 0.084 0.000 0.734 55 K CB -1.391 31.167 32.500 0.096 0.000 1.437 55 K HN 0.886 nan 8.250 nan 0.000 0.454 56 V N -2.984 116.909 119.914 -0.035 0.000 0.481 56 V HA -0.456 3.671 4.120 0.011 0.000 0.092 56 V C 1.102 177.262 176.094 0.110 0.000 2.400 56 V CA 2.585 64.917 62.300 0.054 0.000 3.646 56 V CB -1.355 30.532 31.823 0.106 0.000 0.927 56 V HN 0.910 nan 8.190 nan 0.000 0.973 57 S N -1.735 113.966 115.700 0.003 0.000 2.911 57 S HA 0.274 4.751 4.470 0.011 0.000 0.261 57 S C -0.032 174.503 174.600 -0.108 0.000 1.021 57 S CA -0.027 58.165 58.200 -0.014 0.000 1.222 57 S CB 0.120 63.322 63.200 0.004 0.000 1.171 57 S HN 0.658 nan 8.310 nan 0.000 0.669 58 N N 2.647 121.175 118.700 -0.286 0.000 2.419 58 N HA 0.258 5.004 4.740 0.011 0.000 0.264 58 N C -0.631 174.662 175.510 -0.362 0.000 1.031 58 N CA -0.204 52.554 53.050 -0.487 0.000 0.951 58 N CB 1.366 39.174 38.487 -1.131 0.000 1.101 58 N HN 0.352 nan 8.380 nan 0.000 0.488 59 R N 2.042 122.491 120.500 -0.086 0.000 2.340 59 R HA 0.152 4.498 4.340 0.011 0.000 0.300 59 R C -0.269 176.191 176.300 0.266 0.000 1.069 59 R CA -0.450 55.701 56.100 0.085 0.000 0.984 59 R CB 0.414 30.762 30.300 0.080 0.000 1.003 59 R HN 0.335 nan 8.270 nan 0.000 0.459 60 F N 2.697 122.764 119.950 0.195 0.000 2.459 60 F HA 0.082 4.616 4.527 0.013 0.000 0.346 60 F C 0.496 176.362 175.800 0.110 0.000 1.128 60 F CA 0.175 58.307 58.000 0.221 0.000 1.268 60 F CB 1.045 40.124 39.000 0.132 0.000 1.161 60 F HN 0.452 nan 8.300 nan 0.000 0.583 61 S N 3.187 118.518 115.700 -0.616 0.000 2.558 61 S HA 0.353 4.830 4.470 0.011 0.000 0.293 61 S C 1.052 175.392 174.600 -0.434 0.000 1.292 61 S CA 0.833 58.737 58.200 -0.493 0.000 1.063 61 S CB -0.358 62.521 63.200 -0.536 0.000 0.831 61 S HN 1.661 nan 8.310 nan 0.000 0.499 62 G N 2.750 111.438 108.800 -0.188 0.000 2.199 62 G HA2 -0.230 3.737 3.960 0.011 0.000 0.254 62 G HA3 -0.230 3.737 3.960 0.011 0.000 0.254 62 G C 0.092 174.981 174.900 -0.018 0.000 0.982 62 G CA 0.096 45.138 45.100 -0.096 0.000 0.632 62 G HN 1.051 nan 8.290 nan 0.000 0.529 63 V N 2.884 122.802 119.914 0.006 0.000 2.461 63 V HA 0.442 4.569 4.120 0.011 0.000 0.275 63 V C -1.291 174.876 176.094 0.120 0.000 1.047 63 V CA -1.329 61.004 62.300 0.055 0.000 0.955 63 V CB 1.258 33.112 31.823 0.052 0.000 0.988 63 V HN 0.157 nan 8.190 nan 0.000 0.471 64 P HA 0.070 nan 4.420 nan 0.000 0.269 64 P C 0.410 177.847 177.300 0.229 0.000 1.209 64 P CA -0.173 63.053 63.100 0.211 0.000 0.776 64 P CB 0.465 32.321 31.700 0.259 0.000 0.876 65 D N 2.835 123.305 120.400 0.117 0.000 2.378 65 D HA -0.148 4.499 4.640 0.011 0.000 0.227 65 D C 1.223 177.546 176.300 0.038 0.000 1.012 65 D CA 0.583 54.630 54.000 0.079 0.000 0.905 65 D CB -0.280 40.543 40.800 0.038 0.000 0.895 65 D HN 0.473 nan 8.370 nan 0.000 0.532 66 R N -0.443 120.056 120.500 -0.001 0.000 2.235 66 R HA 0.018 4.365 4.340 0.011 0.000 0.213 66 R C 0.057 176.179 176.300 -0.297 0.000 1.059 66 R CA 0.188 56.186 56.100 -0.169 0.000 0.997 66 R CB -0.627 29.520 30.300 -0.255 0.000 0.884 66 R HN 0.018 nan 8.270 nan 0.000 0.462 67 F N 2.175 122.110 119.950 -0.024 0.000 2.411 67 F HA 0.281 4.813 4.527 0.008 0.000 0.350 67 F C 0.332 176.095 175.800 -0.062 0.000 1.114 67 F CA -0.433 57.538 58.000 -0.049 0.000 1.135 67 F CB 1.620 40.619 39.000 -0.002 0.000 1.120 67 F HN 0.057 nan 8.300 nan 0.000 0.495 68 S N 1.525 117.249 115.700 0.040 0.000 2.541 68 S HA 0.882 5.358 4.470 0.011 0.000 0.280 68 S C -0.594 173.968 174.600 -0.064 0.000 1.112 68 S CA -0.890 57.309 58.200 -0.001 0.000 0.925 68 S CB 1.670 64.857 63.200 -0.022 0.000 1.067 68 S HN 0.881 nan 8.310 nan 0.000 0.479 69 G N 0.687 109.472 108.800 -0.024 0.000 2.432 69 G HA2 0.751 4.718 3.960 0.011 0.000 0.331 69 G HA3 0.751 4.718 3.960 0.011 0.000 0.331 69 G C -0.510 174.436 174.900 0.076 0.000 1.170 69 G CA -0.461 44.642 45.100 0.005 0.000 0.943 69 G HN 1.581 nan 8.290 nan 0.000 0.483 70 S N -0.711 115.077 115.700 0.147 0.000 2.672 70 S HA 0.958 5.435 4.470 0.011 0.000 0.271 70 S C -0.068 174.689 174.600 0.261 0.000 1.171 70 S CA 0.071 58.364 58.200 0.154 0.000 0.817 70 S CB 1.571 64.810 63.200 0.066 0.000 1.150 70 S HN 2.582 nan 8.310 nan 0.000 0.478 71 G N -0.129 108.761 108.800 0.149 0.000 2.343 71 G HA2 0.480 4.447 3.960 0.011 0.000 0.465 71 G HA3 0.480 4.447 3.960 0.011 0.000 0.465 71 G C -0.677 174.183 174.900 -0.067 0.000 1.282 71 G CA 0.155 45.244 45.100 -0.018 0.000 0.996 71 G HN 2.358 nan 8.290 nan 0.000 0.521 72 S N -1.639 113.833 115.700 -0.381 0.000 2.567 72 S HA 0.908 5.384 4.470 0.011 0.000 0.270 72 S C 1.084 175.458 174.600 -0.378 0.000 1.152 72 S CA 0.711 58.795 58.200 -0.193 0.000 0.835 72 S CB 1.300 64.461 63.200 -0.066 0.000 1.115 72 S HN 3.023 nan 8.310 nan 0.000 0.459 73 G N 1.754 110.512 108.800 -0.069 0.000 3.729 73 G HA2 -0.382 3.584 3.960 0.011 0.000 0.327 73 G HA3 -0.382 3.584 3.960 0.011 0.000 0.327 73 G C 0.906 175.820 174.900 0.024 0.000 1.293 73 G CA 1.737 46.829 45.100 -0.014 0.000 1.011 73 G HN 2.280 nan 8.290 nan 0.000 0.673 74 T N -2.239 112.219 114.554 -0.160 0.000 3.043 74 T HA 0.490 4.846 4.350 0.011 0.000 0.272 74 T C 0.051 174.610 174.700 -0.234 0.000 0.990 74 T CA 1.139 63.220 62.100 -0.032 0.000 0.897 74 T CB 0.847 69.717 68.868 0.004 0.000 1.111 74 T HN 0.658 nan 8.240 nan 0.000 0.529 75 D N 0.262 120.201 120.400 -0.768 0.000 2.549 75 D HA 0.579 5.225 4.640 0.011 0.000 0.251 75 D C -1.476 174.311 176.300 -0.854 0.000 1.153 75 D CA -0.569 53.100 54.000 -0.552 0.000 0.861 75 D CB 0.913 41.536 40.800 -0.294 0.000 1.207 75 D HN 0.188 nan 8.370 nan 0.000 0.543 76 F N 1.262 121.288 119.950 0.126 0.000 2.588 76 F HA 0.567 5.099 4.527 0.009 0.000 0.310 76 F C -0.070 175.918 175.800 0.313 0.000 1.082 76 F CA -0.771 57.360 58.000 0.217 0.000 0.929 76 F CB 2.769 41.917 39.000 0.247 0.000 1.254 76 F HN 0.009 nan 8.300 nan 0.000 0.455 77 T N 3.134 117.952 114.554 0.441 0.000 2.921 77 T HA 0.508 4.865 4.350 0.011 0.000 0.297 77 T C -1.558 173.088 174.700 -0.089 0.000 1.013 77 T CA -0.476 61.733 62.100 0.182 0.000 0.990 77 T CB 1.793 70.694 68.868 0.055 0.000 1.023 77 T HN 0.449 nan 8.240 nan 0.000 0.447 78 L N 3.552 124.420 121.223 -0.591 0.000 2.295 78 L HA 0.615 4.962 4.340 0.011 0.000 0.285 78 L C -0.632 175.967 176.870 -0.451 0.000 1.035 78 L CA -0.121 54.207 54.840 -0.853 0.000 0.806 78 L CB 0.558 41.643 42.059 -1.623 0.000 1.214 78 L HN 0.493 nan 8.230 nan 0.000 0.426 79 K N 6.454 126.672 120.400 -0.303 0.000 2.270 79 K HA 0.599 4.926 4.320 0.011 0.000 0.255 79 K C -1.289 175.157 176.600 -0.255 0.000 0.936 79 K CA -0.544 55.602 56.287 -0.234 0.000 0.809 79 K CB 2.125 34.529 32.500 -0.160 0.000 1.131 79 K HN 0.523 nan 8.250 nan 0.000 0.427 80 I N 1.980 122.367 120.570 -0.305 0.000 2.382 80 I HA 0.047 4.223 4.170 0.011 0.000 0.286 80 I C 1.325 177.258 176.117 -0.306 0.000 1.002 80 I CA -0.393 60.644 61.300 -0.437 0.000 1.135 80 I CB 1.835 39.520 38.000 -0.526 0.000 1.288 80 I HN 0.731 nan 8.210 nan 0.000 0.448 81 S N 5.437 120.971 115.700 -0.277 0.000 2.383 81 S HA 0.059 4.536 4.470 0.011 0.000 0.227 81 S C 0.990 175.500 174.600 -0.149 0.000 1.026 81 S CA 0.603 58.696 58.200 -0.177 0.000 0.981 81 S CB 0.027 63.143 63.200 -0.141 0.000 0.818 81 S HN 0.686 nan 8.310 nan 0.000 0.472 82 R N 0.944 121.343 120.500 -0.169 0.000 2.797 82 R HA 0.424 4.771 4.340 0.011 0.000 0.274 82 R C -1.648 174.575 176.300 -0.129 0.000 1.652 82 R CA -0.336 55.691 56.100 -0.121 0.000 1.175 82 R CB 1.923 32.170 30.300 -0.088 0.000 1.283 82 R HN 0.106 nan 8.270 nan 0.000 0.513 83 V N 2.710 122.554 119.914 -0.117 0.000 2.694 83 V HA -0.029 4.097 4.120 0.011 0.000 0.306 83 V C 0.710 176.779 176.094 -0.041 0.000 1.054 83 V CA 0.645 62.890 62.300 -0.092 0.000 1.161 83 V CB 0.600 32.387 31.823 -0.059 0.000 0.916 83 V HN 0.622 nan 8.190 nan 0.000 0.490 84 E N 2.366 122.560 120.200 -0.009 0.000 2.235 84 E HA 0.573 4.930 4.350 0.011 0.000 0.265 84 E C 0.962 177.593 176.600 0.051 0.000 0.940 84 E CA -0.320 56.092 56.400 0.020 0.000 0.819 84 E CB 1.861 31.582 29.700 0.035 0.000 1.206 84 E HN 0.630 nan 8.360 nan 0.000 0.409 85 A N 1.364 124.209 122.820 0.043 0.000 1.948 85 A HA -0.265 4.062 4.320 0.011 0.000 0.220 85 A C 1.876 179.505 177.584 0.074 0.000 1.177 85 A CA 1.898 53.965 52.037 0.050 0.000 0.636 85 A CB -0.461 18.558 19.000 0.032 0.000 0.815 85 A HN 0.786 nan 8.150 nan 0.000 0.449 86 E N -0.283 119.967 120.200 0.083 0.000 2.209 86 E HA -0.224 4.133 4.350 0.011 0.000 0.196 86 E C 0.600 177.294 176.600 0.157 0.000 0.993 86 E CA 1.294 57.756 56.400 0.104 0.000 0.819 86 E CB -0.133 29.631 29.700 0.107 0.000 0.745 86 E HN 0.594 nan 8.360 nan 0.000 0.477 87 D N 0.071 120.594 120.400 0.204 0.000 2.355 87 D HA 0.003 4.649 4.640 0.011 0.000 0.218 87 D C 0.431 176.925 176.300 0.322 0.000 1.004 87 D CA 0.280 54.486 54.000 0.343 0.000 0.880 87 D CB 0.031 41.032 40.800 0.334 0.000 0.911 87 D HN 0.211 nan 8.370 nan 0.000 0.528 88 L N 0.474 121.816 121.223 0.198 0.000 2.416 88 L HA 0.447 4.794 4.340 0.011 0.000 0.272 88 L C 1.218 178.165 176.870 0.129 0.000 1.161 88 L CA 0.102 55.049 54.840 0.178 0.000 0.845 88 L CB 0.897 43.026 42.059 0.117 0.000 1.119 88 L HN 0.037 nan 8.230 nan 0.000 0.464 89 G N 1.938 110.819 108.800 0.135 0.000 2.345 89 G HA2 0.250 4.216 3.960 0.011 0.000 0.285 89 G HA3 0.250 4.216 3.960 0.011 0.000 0.285 89 G C -1.776 173.141 174.900 0.029 0.000 1.297 89 G CA -0.812 44.309 45.100 0.035 0.000 0.875 89 G HN 0.294 nan 8.290 nan 0.000 0.506 90 V N 0.820 120.696 119.914 -0.063 0.000 2.370 90 V HA 0.538 4.664 4.120 0.011 0.000 0.279 90 V C -0.895 175.045 176.094 -0.257 0.000 1.029 90 V CA -0.596 61.636 62.300 -0.113 0.000 0.870 90 V CB 0.841 32.575 31.823 -0.148 0.000 0.984 90 V HN 0.535 nan 8.190 nan 0.000 0.451 91 Y N 4.445 124.670 120.300 -0.126 0.000 2.313 91 Y HA 0.604 5.156 4.550 0.003 0.000 0.332 91 Y C -0.207 175.627 175.900 -0.110 0.000 1.071 91 Y CA -0.484 57.646 58.100 0.049 0.000 1.169 91 Y CB 1.097 39.668 38.460 0.185 0.000 1.192 91 Y HN 0.503 nan 8.280 nan 0.000 0.487 92 F N 2.440 122.658 119.950 0.447 0.000 2.482 92 F HA 0.481 4.997 4.527 -0.019 0.000 0.331 92 F C 0.044 176.053 175.800 0.348 0.000 1.115 92 F CA -1.202 57.022 58.000 0.374 0.000 0.955 92 F CB 1.002 40.184 39.000 0.303 0.000 1.136 92 F HN 0.533 nan 8.300 nan 0.000 0.452 93 c N 0.897 119.598 118.600 0.168 0.000 2.459 93 c HA 0.855 5.431 4.570 0.011 0.000 0.374 93 c C 0.189 174.254 174.090 -0.043 0.000 1.241 93 c CA -0.714 55.383 56.329 -0.387 0.000 2.352 93 c CB 0.910 42.772 42.510 -1.080 0.000 2.490 93 c HN 0.842 nan 8.230 nan 0.000 0.583 94 S N 1.473 117.050 115.700 -0.205 0.000 2.575 94 S HA 0.646 5.123 4.470 0.011 0.000 0.278 94 S C -1.061 173.301 174.600 -0.396 0.000 1.139 94 S CA -0.348 57.691 58.200 -0.267 0.000 0.954 94 S CB 1.391 64.615 63.200 0.040 0.000 1.054 94 S HN 1.079 nan 8.310 nan 0.000 0.483 95 Q N 2.238 121.811 119.800 -0.377 0.000 2.312 95 Q HA 0.728 5.075 4.340 0.011 0.000 0.263 95 Q C -0.170 175.682 176.000 -0.246 0.000 0.995 95 Q CA -0.554 55.060 55.803 -0.315 0.000 0.853 95 Q CB 1.639 30.281 28.738 -0.161 0.000 1.300 95 Q HN 0.489 nan 8.270 nan 0.000 0.448 96 S N 0.269 115.829 115.700 -0.232 0.000 2.819 96 S HA 0.129 4.606 4.470 0.011 0.000 0.249 96 S C 0.498 175.028 174.600 -0.117 0.000 1.030 96 S CA 0.005 57.987 58.200 -0.363 0.000 1.052 96 S CB 0.076 62.781 63.200 -0.825 0.000 1.017 96 S HN 0.607 nan 8.310 nan 0.000 0.576 97 T N 2.222 116.759 114.554 -0.027 0.000 2.821 97 T HA 0.001 4.358 4.350 0.011 0.000 0.267 97 T C 0.274 174.851 174.700 -0.205 0.000 1.046 97 T CA 1.155 63.213 62.100 -0.070 0.000 1.139 97 T CB -0.281 68.462 68.868 -0.209 0.000 0.871 97 T HN 0.597 nan 8.240 nan 0.000 0.454 98 H N -0.006 119.181 119.070 0.194 0.000 2.495 98 H HA 0.530 5.092 4.556 0.010 0.000 0.348 98 H C -0.799 174.621 175.328 0.153 0.000 1.113 98 H CA -0.726 55.412 56.048 0.150 0.000 1.195 98 H CB 1.484 31.302 29.762 0.093 0.000 1.521 98 H HN -0.047 nan 8.280 nan 0.000 0.509 99 V N 5.141 125.129 119.914 0.125 0.000 2.439 99 V HA 0.165 4.291 4.120 0.011 0.000 0.282 99 V C -1.538 174.529 176.094 -0.045 0.000 1.039 99 V CA -1.367 60.860 62.300 -0.122 0.000 0.913 99 V CB 1.088 32.760 31.823 -0.253 0.000 0.983 99 V HN 0.673 nan 8.190 nan 0.000 0.460 100 P HA 0.238 nan 4.420 nan 0.000 0.271 100 P C -0.483 176.808 177.300 -0.016 0.000 1.216 100 P CA -0.204 62.818 63.100 -0.129 0.000 0.771 100 P CB 0.351 32.014 31.700 -0.061 0.000 0.864 101 F N 1.376 121.297 119.950 -0.048 0.000 2.572 101 F HA 0.145 4.676 4.527 0.007 0.000 0.370 101 F C 1.611 177.317 175.800 -0.156 0.000 1.103 101 F CA -0.046 57.880 58.000 -0.124 0.000 1.286 101 F CB 0.538 39.439 39.000 -0.165 0.000 1.105 101 F HN 0.326 nan 8.300 nan 0.000 0.583 102 T N 0.060 114.589 114.554 -0.042 0.000 2.916 102 T HA 0.698 5.054 4.350 0.011 0.000 0.292 102 T C -1.032 173.475 174.700 -0.322 0.000 1.064 102 T CA -0.890 61.167 62.100 -0.072 0.000 1.011 102 T CB 1.968 70.849 68.868 0.022 0.000 1.152 102 T HN 0.291 nan 8.240 nan 0.000 0.510 103 F N -0.250 119.723 119.950 0.038 0.000 2.563 103 F HA 0.674 5.208 4.527 0.012 0.000 0.316 103 F C 1.128 176.986 175.800 0.098 0.000 1.076 103 F CA -0.738 57.291 58.000 0.049 0.000 0.921 103 F CB 2.028 41.026 39.000 -0.004 0.000 1.209 103 F HN 1.036 nan 8.300 nan 0.000 0.462 104 G N 0.326 109.321 108.800 0.325 0.000 2.667 104 G HA2 0.171 4.138 3.960 0.011 0.000 0.250 104 G HA3 0.171 4.138 3.960 0.011 0.000 0.250 104 G C 0.725 175.846 174.900 0.368 0.000 1.212 104 G CA -0.324 44.934 45.100 0.262 0.000 0.874 104 G HN 0.667 nan 8.290 nan 0.000 0.561 105 S N -0.622 115.219 115.700 0.234 0.000 2.447 105 S HA 0.269 4.746 4.470 0.011 0.000 0.233 105 S C 1.180 175.880 174.600 0.166 0.000 1.006 105 S CA 1.337 59.666 58.200 0.214 0.000 0.957 105 S CB -0.552 62.718 63.200 0.116 0.000 0.773 105 S HN 1.940 nan 8.310 nan 0.000 0.507 106 G N -0.066 108.707 108.800 -0.044 0.000 2.906 106 G HA2 -0.075 3.892 3.960 0.011 0.000 0.686 106 G HA3 -0.075 3.892 3.960 0.011 0.000 0.686 106 G C -0.687 174.088 174.900 -0.209 0.000 1.170 106 G CA -0.725 44.039 45.100 -0.560 0.000 0.775 106 G HN 0.131 nan 8.290 nan 0.000 0.630 107 T N 1.861 116.332 114.554 -0.138 0.000 2.786 107 T HA 0.540 4.897 4.350 0.011 0.000 0.283 107 T C 0.239 174.975 174.700 0.059 0.000 0.992 107 T CA -0.495 61.614 62.100 0.017 0.000 0.954 107 T CB 1.509 70.439 68.868 0.103 0.000 0.934 107 T HN 0.724 nan 8.240 nan 0.000 0.440 108 K N 3.511 123.938 120.400 0.045 0.000 2.262 108 K HA 0.461 4.788 4.320 0.011 0.000 0.282 108 K C -0.739 175.939 176.600 0.131 0.000 1.066 108 K CA -0.718 55.621 56.287 0.087 0.000 0.901 108 K CB 0.340 32.874 32.500 0.057 0.000 1.089 108 K HN 0.317 nan 8.250 nan 0.000 0.476 109 L N 5.418 126.763 121.223 0.202 0.000 2.278 109 L HA 0.289 4.636 4.340 0.011 0.000 0.287 109 L C -0.532 176.435 176.870 0.163 0.000 1.072 109 L CA 0.541 55.490 54.840 0.181 0.000 0.819 109 L CB 0.305 42.524 42.059 0.267 0.000 1.176 109 L HN 0.846 nan 8.230 nan 0.000 0.435 110 E N 4.679 124.967 120.200 0.147 0.000 2.410 110 E HA 0.477 4.833 4.350 0.011 0.000 0.269 110 E C -1.142 175.544 176.600 0.143 0.000 0.937 110 E CA -1.053 55.447 56.400 0.166 0.000 0.793 110 E CB 1.469 31.319 29.700 0.249 0.000 1.314 110 E HN 0.264 nan 8.360 nan 0.000 0.447 111 I N 2.036 122.677 120.570 0.118 0.000 2.396 111 I HA 0.142 4.318 4.170 0.011 0.000 0.289 111 I C 0.252 176.397 176.117 0.046 0.000 1.056 111 I CA -0.446 60.884 61.300 0.051 0.000 1.365 111 I CB 0.530 38.523 38.000 -0.012 0.000 1.407 111 I HN 0.624 nan 8.210 nan 0.000 0.509 112 K N 8.335 128.749 120.400 0.024 0.000 2.368 112 K HA 0.321 4.648 4.320 0.011 0.000 0.282 112 K C -0.171 176.302 176.600 -0.211 0.000 1.035 112 K CA -0.063 56.212 56.287 -0.019 0.000 0.973 112 K CB 0.681 33.206 32.500 0.042 0.000 0.957 112 K HN 0.759 nan 8.250 nan 0.000 0.474 113 R N 2.241 122.440 120.500 -0.502 0.000 2.846 113 R HA 0.722 5.069 4.340 0.011 0.000 0.263 113 R C -1.152 174.946 176.300 -0.337 0.000 1.080 113 R CA -1.079 54.765 56.100 -0.427 0.000 0.961 113 R CB 0.440 30.448 30.300 -0.485 0.000 1.231 113 R HN 0.461 nan 8.270 nan 0.000 0.465 114 A N 1.114 123.839 122.820 -0.158 0.000 2.498 114 A HA 0.186 4.513 4.320 0.011 0.000 0.239 114 A C -0.627 177.028 177.584 0.118 0.000 1.068 114 A CA -0.160 51.876 52.037 -0.002 0.000 0.766 114 A CB -0.259 18.750 19.000 0.015 0.000 1.003 114 A HN 0.633 nan 8.150 nan 0.000 0.497 115 D N 0.606 121.167 120.400 0.268 0.000 2.506 115 D HA 0.399 5.046 4.640 0.011 0.000 0.234 115 D C 0.177 176.661 176.300 0.306 0.000 1.143 115 D CA 1.658 55.900 54.000 0.403 0.000 0.871 115 D CB 0.668 41.650 40.800 0.303 0.000 1.190 115 D HN 0.775 nan 8.370 nan 0.000 0.459 116 A N 1.017 124.059 122.820 0.370 0.000 2.427 116 A HA 0.683 5.010 4.320 0.011 0.000 0.298 116 A C -0.436 177.258 177.584 0.184 0.000 1.036 116 A CA -0.694 51.485 52.037 0.237 0.000 0.701 116 A CB 1.460 20.575 19.000 0.192 0.000 1.250 116 A HN 0.563 nan 8.150 nan 0.000 0.412 117 A N 3.812 126.696 122.820 0.105 0.000 2.407 117 A HA 0.685 5.012 4.320 0.011 0.000 0.248 117 A C -2.129 175.447 177.584 -0.015 0.000 1.082 117 A CA -1.182 50.846 52.037 -0.015 0.000 0.785 117 A CB -0.387 18.635 19.000 0.036 0.000 1.020 117 A HN 0.616 nan 8.150 nan 0.000 0.489 118 P HA 0.148 nan 4.420 nan 0.000 0.271 118 P C -0.456 176.858 177.300 0.022 0.000 1.218 118 P CA 0.116 63.224 63.100 0.013 0.000 0.780 118 P CB 0.466 32.043 31.700 -0.205 0.000 0.901 119 T N 2.033 116.632 114.554 0.075 0.000 2.728 119 T HA 0.314 4.671 4.350 0.011 0.000 0.296 119 T C 0.169 174.909 174.700 0.067 0.000 0.940 119 T CA -0.283 61.851 62.100 0.057 0.000 1.013 119 T CB 0.266 69.174 68.868 0.068 0.000 0.912 119 T HN 0.104 nan 8.240 nan 0.000 0.484 120 V N 3.882 123.813 119.914 0.027 0.000 2.513 120 V HA 0.718 4.845 4.120 0.011 0.000 0.299 120 V C -0.081 176.015 176.094 0.003 0.000 1.035 120 V CA -0.826 61.482 62.300 0.014 0.000 0.889 120 V CB 1.789 33.579 31.823 -0.055 0.000 0.988 120 V HN 1.044 nan 8.190 nan 0.000 0.440 121 S N 4.659 120.372 115.700 0.022 0.000 2.540 121 S HA 0.764 5.241 4.470 0.011 0.000 0.275 121 S C -0.851 173.587 174.600 -0.270 0.000 1.123 121 S CA -0.610 57.512 58.200 -0.129 0.000 0.907 121 S CB 2.178 65.302 63.200 -0.126 0.000 1.081 121 S HN 0.674 nan 8.310 nan 0.000 0.476 122 I N 1.948 122.259 120.570 -0.431 0.000 2.493 122 I HA 0.717 4.894 4.170 0.011 0.000 0.298 122 I C -1.881 173.864 176.117 -0.621 0.000 0.998 122 I CA -1.261 59.877 61.300 -0.270 0.000 1.137 122 I CB 1.057 39.082 38.000 0.040 0.000 1.310 122 I HN 0.693 nan 8.210 nan 0.000 0.445 123 F N 7.113 127.078 119.950 0.026 0.000 2.547 123 F HA 0.539 5.072 4.527 0.010 0.000 0.316 123 F C -2.227 173.455 175.800 -0.196 0.000 1.121 123 F CA -2.112 55.822 58.000 -0.111 0.000 0.911 123 F CB 1.422 40.353 39.000 -0.115 0.000 1.179 123 F HN 0.254 nan 8.300 nan 0.000 0.443 124 P HA 0.242 nan 4.420 nan 0.000 0.274 124 P C -2.706 174.439 177.300 -0.259 0.000 1.256 124 P CA -1.552 61.230 63.100 -0.530 0.000 0.795 124 P CB 0.119 31.310 31.700 -0.848 0.000 1.038 125 P HA 0.025 nan 4.420 nan 0.000 0.266 125 P C 0.228 177.398 177.300 -0.216 0.000 1.195 125 P CA 0.274 63.175 63.100 -0.332 0.000 0.768 125 P CB 0.061 31.404 31.700 -0.596 0.000 0.838 126 S N 0.657 116.263 115.700 -0.156 0.000 2.603 126 S HA 0.115 4.592 4.470 0.011 0.000 0.268 126 S C 1.406 175.953 174.600 -0.088 0.000 1.317 126 S CA 0.108 58.247 58.200 -0.103 0.000 1.012 126 S CB 0.435 63.585 63.200 -0.083 0.000 0.926 126 S HN 0.470 nan 8.310 nan 0.000 0.539 127 S N 1.454 117.121 115.700 -0.056 0.000 2.382 127 S HA -0.185 4.292 4.470 0.011 0.000 0.228 127 S C 1.393 175.971 174.600 -0.036 0.000 1.027 127 S CA 1.234 59.413 58.200 -0.035 0.000 0.991 127 S CB -0.856 62.333 63.200 -0.018 0.000 0.823 127 S HN 0.817 nan 8.310 nan 0.000 0.469 128 E N 1.665 121.841 120.200 -0.040 0.000 2.049 128 E HA -0.216 4.141 4.350 0.011 0.000 0.198 128 E C 2.298 178.871 176.600 -0.045 0.000 1.007 128 E CA 1.666 58.043 56.400 -0.037 0.000 0.809 128 E CB -0.391 29.287 29.700 -0.037 0.000 0.749 128 E HN 0.730 nan 8.360 nan 0.000 0.450 129 Q N 0.208 119.970 119.800 -0.064 0.000 2.084 129 Q HA -0.156 4.190 4.340 0.011 0.000 0.202 129 Q C 2.178 178.135 176.000 -0.072 0.000 0.978 129 Q CA 1.099 56.856 55.803 -0.075 0.000 0.844 129 Q CB -0.063 28.612 28.738 -0.105 0.000 0.898 129 Q HN 0.296 nan 8.270 nan 0.000 0.426 130 L N -0.070 121.107 121.223 -0.077 0.000 2.046 130 L HA -0.187 4.160 4.340 0.011 0.000 0.208 130 L C 2.469 179.328 176.870 -0.019 0.000 1.077 130 L CA 1.534 56.343 54.840 -0.051 0.000 0.747 130 L CB -0.655 41.383 42.059 -0.036 0.000 0.896 130 L HN 0.253 nan 8.230 nan 0.000 0.432 131 T N -0.840 113.703 114.554 -0.018 0.000 2.737 131 T HA -0.208 4.149 4.350 0.011 0.000 0.269 131 T C 1.962 176.656 174.700 -0.010 0.000 1.040 131 T CA 1.778 63.872 62.100 -0.009 0.000 1.142 131 T CB -0.283 68.578 68.868 -0.011 0.000 0.861 131 T HN 0.542 nan 8.240 nan 0.000 0.456 132 S N 0.093 115.781 115.700 -0.019 0.000 2.562 132 S HA 0.348 4.825 4.470 0.011 0.000 0.221 132 S C 1.720 176.311 174.600 -0.015 0.000 0.975 132 S CA 0.666 58.856 58.200 -0.018 0.000 0.918 132 S CB -0.117 63.069 63.200 -0.024 0.000 0.772 132 S HN 0.771 nan 8.310 nan 0.000 0.531 133 G N -0.434 108.357 108.800 -0.014 0.000 2.144 133 G HA2 -0.001 3.965 3.960 0.011 0.000 0.218 133 G HA3 -0.001 3.965 3.960 0.011 0.000 0.218 133 G C 0.281 175.173 174.900 -0.014 0.000 0.988 133 G CA -0.240 44.856 45.100 -0.005 0.000 0.659 133 G HN 1.135 nan 8.290 nan 0.000 0.522 134 G N -1.207 107.570 108.800 -0.038 0.000 2.568 134 G HA2 0.927 4.894 3.960 0.011 0.000 0.313 134 G HA3 0.927 4.894 3.960 0.011 0.000 0.313 134 G C -0.400 174.431 174.900 -0.114 0.000 1.227 134 G CA -0.166 44.898 45.100 -0.061 0.000 0.979 134 G HN 1.737 nan 8.290 nan 0.000 0.486 135 A N 0.403 123.128 122.820 -0.158 0.000 2.741 135 A HA 0.644 4.971 4.320 0.011 0.000 0.298 135 A C -0.335 177.073 177.584 -0.293 0.000 1.153 135 A CA -0.427 51.426 52.037 -0.307 0.000 0.816 135 A CB 0.633 19.379 19.000 -0.424 0.000 1.396 135 A HN 0.761 nan 8.150 nan 0.000 0.407 136 S N 0.761 116.305 115.700 -0.260 0.000 2.480 136 S HA 0.625 5.102 4.470 0.011 0.000 0.286 136 S C 0.046 174.504 174.600 -0.237 0.000 1.180 136 S CA -0.529 57.533 58.200 -0.231 0.000 1.075 136 S CB 1.541 64.639 63.200 -0.170 0.000 0.996 136 S HN 0.657 nan 8.310 nan 0.000 0.487 137 V N 3.559 123.319 119.914 -0.256 0.000 2.459 137 V HA 0.544 4.670 4.120 0.011 0.000 0.295 137 V C -0.307 175.762 176.094 -0.042 0.000 1.029 137 V CA -0.653 61.578 62.300 -0.115 0.000 0.874 137 V CB 1.567 33.359 31.823 -0.052 0.000 0.985 137 V HN 0.667 nan 8.190 nan 0.000 0.438 138 V N 3.158 123.180 119.914 0.180 0.000 2.604 138 V HA 0.484 4.611 4.120 0.011 0.000 0.305 138 V C -0.483 175.776 176.094 0.274 0.000 1.043 138 V CA -0.404 61.982 62.300 0.143 0.000 0.888 138 V CB 2.009 33.738 31.823 -0.156 0.000 0.995 138 V HN 0.989 nan 8.190 nan 0.000 0.429 139 c N 5.100 123.814 118.600 0.189 0.000 2.364 139 c HA 0.661 5.238 4.570 0.011 0.000 0.324 139 c C -0.567 173.499 174.090 -0.040 0.000 1.234 139 c CA -0.797 55.553 56.329 0.034 0.000 1.417 139 c CB 0.529 42.957 42.510 -0.136 0.000 2.101 139 c HN 0.673 nan 8.230 nan 0.000 0.466 140 F N 4.245 124.322 119.950 0.212 0.000 2.408 140 F HA 0.651 5.183 4.527 0.008 0.000 0.344 140 F C -0.016 175.829 175.800 0.075 0.000 1.112 140 F CA -0.957 57.134 58.000 0.151 0.000 1.096 140 F CB 0.994 40.125 39.000 0.218 0.000 1.129 140 F HN 0.220 nan 8.300 nan 0.000 0.486 141 L N 4.759 126.144 121.223 0.269 0.000 2.388 141 L HA 0.422 4.769 4.340 0.011 0.000 0.267 141 L C -0.649 176.415 176.870 0.324 0.000 0.995 141 L CA -0.356 54.577 54.840 0.156 0.000 0.864 141 L CB 0.721 42.747 42.059 -0.055 0.000 1.216 141 L HN 0.400 nan 8.230 nan 0.000 0.430 142 N N 2.094 120.957 118.700 0.272 0.000 2.362 142 N HA 0.403 5.150 4.740 0.011 0.000 0.298 142 N C -0.417 175.232 175.510 0.231 0.000 1.048 142 N CA -0.800 52.386 53.050 0.228 0.000 0.858 142 N CB 1.397 39.952 38.487 0.114 0.000 1.218 142 N HN 0.427 nan 8.380 nan 0.000 0.488 143 N N -0.031 118.747 118.700 0.130 0.000 2.726 143 N HA -0.202 4.545 4.740 0.011 0.000 0.253 143 N C -1.358 174.237 175.510 0.142 0.000 1.059 143 N CA 0.604 53.690 53.050 0.060 0.000 0.701 143 N CB -1.581 36.935 38.487 0.049 0.000 0.899 143 N HN 0.476 nan 8.380 nan 0.000 0.548 144 F N -1.850 118.164 119.950 0.107 0.000 2.575 144 F HA 0.851 5.381 4.527 0.004 0.000 0.330 144 F C -0.323 175.655 175.800 0.297 0.000 1.056 144 F CA -1.478 56.562 58.000 0.067 0.000 0.964 144 F CB 1.303 40.187 39.000 -0.192 0.000 1.258 144 F HN 0.028 nan 8.300 nan 0.000 0.484 145 Y N 2.235 122.756 120.300 0.369 0.000 2.482 145 Y HA 0.527 5.086 4.550 0.016 0.000 0.334 145 Y C -2.952 173.264 175.900 0.527 0.000 1.091 145 Y CA -2.303 56.040 58.100 0.405 0.000 1.027 145 Y CB 2.521 41.122 38.460 0.236 0.000 1.306 145 Y HN 0.521 nan 8.280 nan 0.000 0.446 146 P HA 0.120 nan 4.420 nan 0.000 0.279 146 P C -0.159 177.129 177.300 -0.020 0.000 1.282 146 P CA -0.176 62.480 63.100 -0.741 0.000 0.788 146 P CB 1.299 32.640 31.700 -0.598 0.000 1.139 147 K N -0.461 119.747 120.400 -0.320 0.000 2.288 147 K HA -0.041 4.286 4.320 0.011 0.000 0.201 147 K C 0.031 176.758 176.600 0.212 0.000 1.048 147 K CA 0.698 56.827 56.287 -0.263 0.000 0.956 147 K CB -0.203 31.639 32.500 -1.097 0.000 0.746 147 K HN 0.404 nan 8.250 nan 0.000 0.461 148 D N 1.317 121.742 120.400 0.042 0.000 2.425 148 D HA 0.074 4.720 4.640 0.011 0.000 0.247 148 D C -0.178 176.235 176.300 0.188 0.000 1.147 148 D CA 0.680 54.708 54.000 0.047 0.000 0.879 148 D CB 1.133 41.893 40.800 -0.067 0.000 1.179 148 D HN 0.212 nan 8.370 nan 0.000 0.456 149 I N 1.466 122.165 120.570 0.214 0.000 2.785 149 I HA 0.092 4.269 4.170 0.011 0.000 0.293 149 I C -1.596 174.605 176.117 0.140 0.000 1.446 149 I CA -0.638 60.756 61.300 0.156 0.000 1.028 149 I CB 2.323 40.321 38.000 -0.003 0.000 1.349 149 I HN 0.232 nan 8.210 nan 0.000 0.438 150 N N 6.814 125.544 118.700 0.051 0.000 2.446 150 N HA 0.514 5.260 4.740 0.011 0.000 0.265 150 N C -1.800 173.698 175.510 -0.021 0.000 0.975 150 N CA -0.389 52.686 53.050 0.040 0.000 0.928 150 N CB 1.662 40.161 38.487 0.021 0.000 1.160 150 N HN 0.298 nan 8.380 nan 0.000 0.495 151 V N 2.816 122.718 119.914 -0.020 0.000 2.398 151 V HA 0.345 4.472 4.120 0.011 0.000 0.286 151 V C -0.028 176.012 176.094 -0.090 0.000 1.026 151 V CA -0.648 61.581 62.300 -0.119 0.000 0.868 151 V CB 1.197 32.927 31.823 -0.154 0.000 0.982 151 V HN 0.607 nan 8.190 nan 0.000 0.443 152 K N 3.675 123.978 120.400 -0.162 0.000 2.323 152 K HA 0.500 4.827 4.320 0.011 0.000 0.259 152 K C -1.600 174.893 176.600 -0.179 0.000 0.947 152 K CA -0.372 55.865 56.287 -0.083 0.000 0.819 152 K CB 1.097 33.564 32.500 -0.055 0.000 1.109 152 K HN 0.583 nan 8.250 nan 0.000 0.429 153 W N 3.825 125.117 121.300 -0.012 0.000 2.390 153 W HA 0.445 5.109 4.660 0.006 0.000 0.312 153 W C -0.071 176.426 176.519 -0.037 0.000 1.123 153 W CA -0.453 56.884 57.345 -0.014 0.000 1.202 153 W CB 1.282 30.744 29.460 0.004 0.000 1.251 153 W HN 0.210 nan 8.180 nan 0.000 0.511 154 K N 4.019 124.527 120.400 0.180 0.000 2.397 154 K HA 0.496 4.823 4.320 0.011 0.000 0.253 154 K C -1.072 175.513 176.600 -0.025 0.000 0.932 154 K CA -0.971 55.344 56.287 0.045 0.000 0.795 154 K CB 2.006 34.492 32.500 -0.023 0.000 1.159 154 K HN 0.162 nan 8.250 nan 0.000 0.424 155 I N 3.038 123.528 120.570 -0.134 0.000 2.382 155 I HA 0.133 4.310 4.170 0.011 0.000 0.286 155 I C -0.305 175.633 176.117 -0.297 0.000 1.002 155 I CA -0.485 60.603 61.300 -0.353 0.000 1.135 155 I CB 1.062 38.792 38.000 -0.450 0.000 1.288 155 I HN 0.705 nan 8.210 nan 0.000 0.448 156 D N 5.541 125.760 120.400 -0.301 0.000 2.708 156 D HA -0.191 4.455 4.640 0.011 0.000 0.236 156 D C 1.355 177.591 176.300 -0.106 0.000 1.146 156 D CA 1.654 55.556 54.000 -0.162 0.000 0.662 156 D CB -0.905 39.857 40.800 -0.064 0.000 1.059 156 D HN 1.131 nan 8.370 nan 0.000 0.428 157 G N -1.821 106.913 108.800 -0.109 0.000 2.253 157 G HA2 -0.311 3.656 3.960 0.011 0.000 0.251 157 G HA3 -0.311 3.656 3.960 0.011 0.000 0.251 157 G C 0.476 175.341 174.900 -0.057 0.000 0.998 157 G CA 0.456 45.513 45.100 -0.072 0.000 0.621 157 G HN 0.591 nan 8.290 nan 0.000 0.524 158 S N 1.296 116.957 115.700 -0.066 0.000 2.508 158 S HA 0.515 4.992 4.470 0.011 0.000 0.284 158 S C 0.219 174.796 174.600 -0.039 0.000 1.192 158 S CA -0.603 57.569 58.200 -0.048 0.000 1.070 158 S CB 1.592 64.763 63.200 -0.049 0.000 1.004 158 S HN 0.470 nan 8.310 nan 0.000 0.493 159 E N 1.243 121.435 120.200 -0.013 0.000 2.418 159 E HA 0.179 4.535 4.350 0.011 0.000 0.261 159 E C 0.083 176.695 176.600 0.020 0.000 1.070 159 E CA 0.079 56.489 56.400 0.016 0.000 0.931 159 E CB 0.471 30.184 29.700 0.022 0.000 0.954 159 E HN 0.280 nan 8.360 nan 0.000 0.439 160 R N 1.360 121.899 120.500 0.066 0.000 2.561 160 R HA 0.106 4.453 4.340 0.011 0.000 0.297 160 R C -0.102 176.245 176.300 0.077 0.000 0.969 160 R CA -0.131 55.999 56.100 0.050 0.000 0.879 160 R CB 1.200 31.520 30.300 0.034 0.000 1.178 160 R HN 0.587 nan 8.270 nan 0.000 0.445 161 Q N 2.044 121.869 119.800 0.043 0.000 2.548 161 Q HA 0.276 4.623 4.340 0.011 0.000 0.230 161 Q C -0.323 175.692 176.000 0.025 0.000 0.899 161 Q CA -0.115 55.717 55.803 0.049 0.000 0.936 161 Q CB 0.494 29.257 28.738 0.041 0.000 1.114 161 Q HN 0.570 nan 8.270 nan 0.000 0.606 162 N N 0.439 119.141 118.700 0.004 0.000 2.454 162 N HA 0.112 4.859 4.740 0.011 0.000 0.254 162 N C 0.424 175.908 175.510 -0.044 0.000 1.228 162 N CA 1.522 54.566 53.050 -0.011 0.000 0.900 162 N CB 0.891 39.372 38.487 -0.009 0.000 1.089 162 N HN 0.551 nan 8.380 nan 0.000 0.449 163 G N -0.151 108.622 108.800 -0.045 0.000 2.143 163 G HA2 -0.240 3.727 3.960 0.011 0.000 0.249 163 G HA3 -0.240 3.727 3.960 0.011 0.000 0.249 163 G C -0.238 174.588 174.900 -0.123 0.000 0.981 163 G CA 0.108 45.160 45.100 -0.081 0.000 0.665 163 G HN 0.468 nan 8.290 nan 0.000 0.528 164 V N 1.152 121.018 119.914 -0.080 0.000 2.394 164 V HA 0.712 4.838 4.120 0.011 0.000 0.282 164 V C 0.488 176.589 176.094 0.012 0.000 1.031 164 V CA -0.448 61.810 62.300 -0.069 0.000 0.881 164 V CB 1.671 33.513 31.823 0.031 0.000 0.982 164 V HN 0.300 nan 8.190 nan 0.000 0.451 165 L N 5.340 126.575 121.223 0.019 0.000 2.409 165 L HA 0.603 4.950 4.340 0.011 0.000 0.272 165 L C -0.696 176.220 176.870 0.077 0.000 0.980 165 L CA -0.497 54.376 54.840 0.055 0.000 0.826 165 L CB 2.128 44.204 42.059 0.029 0.000 1.268 165 L HN 0.550 nan 8.230 nan 0.000 0.407 166 N N 1.526 120.289 118.700 0.105 0.000 2.342 166 N HA 0.480 5.227 4.740 0.011 0.000 0.293 166 N C -1.215 174.346 175.510 0.084 0.000 1.026 166 N CA -0.374 52.692 53.050 0.028 0.000 0.857 166 N CB 2.410 40.917 38.487 0.034 0.000 1.256 166 N HN 0.377 nan 8.380 nan 0.000 0.484 167 S N 1.597 117.275 115.700 -0.036 0.000 2.571 167 S HA 0.537 5.013 4.470 0.011 0.000 0.284 167 S C -1.482 173.163 174.600 0.075 0.000 1.128 167 S CA -0.708 57.577 58.200 0.141 0.000 0.970 167 S CB 0.726 64.003 63.200 0.128 0.000 1.039 167 S HN 0.386 nan 8.310 nan 0.000 0.485 168 W N 3.654 125.042 121.300 0.146 0.000 2.520 168 W HA 0.303 5.003 4.660 0.068 0.000 0.323 168 W C 0.790 177.394 176.519 0.141 0.000 1.062 168 W CA -0.710 56.733 57.345 0.163 0.000 1.215 168 W CB 1.763 31.309 29.460 0.143 0.000 1.340 168 W HN 0.767 nan 8.180 nan 0.000 0.516 169 T N -0.629 114.120 114.554 0.326 0.000 2.766 169 T HA 0.080 4.437 4.350 0.011 0.000 0.295 169 T C 0.161 175.042 174.700 0.302 0.000 1.024 169 T CA -0.498 61.741 62.100 0.233 0.000 1.018 169 T CB 1.132 70.073 68.868 0.122 0.000 1.002 169 T HN 0.201 nan 8.240 nan 0.000 0.532 170 D N 0.445 120.962 120.400 0.194 0.000 2.377 170 D HA 0.139 4.786 4.640 0.011 0.000 0.245 170 D C 0.367 176.677 176.300 0.017 0.000 1.196 170 D CA -0.321 53.789 54.000 0.183 0.000 0.962 170 D CB 0.460 41.324 40.800 0.108 0.000 1.127 170 D HN 0.718 nan 8.370 nan 0.000 0.471 171 Q N 0.704 120.420 119.800 -0.141 0.000 2.300 171 Q HA -0.041 4.306 4.340 0.011 0.000 0.280 171 Q C -0.684 175.144 176.000 -0.286 0.000 1.033 171 Q CA 0.028 55.477 55.803 -0.591 0.000 0.903 171 Q CB 0.465 28.911 28.738 -0.486 0.000 1.195 171 Q HN 0.282 nan 8.270 nan 0.000 0.386 172 D N 1.293 121.514 120.400 -0.298 0.000 2.425 172 D HA -0.031 4.615 4.640 0.011 0.000 0.247 172 D C 0.911 177.138 176.300 -0.122 0.000 1.147 172 D CA 0.543 54.446 54.000 -0.161 0.000 0.879 172 D CB 0.881 41.597 40.800 -0.140 0.000 1.179 172 D HN 0.621 nan 8.370 nan 0.000 0.456 173 S N 3.604 119.258 115.700 -0.078 0.000 2.419 173 S HA -0.177 4.299 4.470 0.011 0.000 0.233 173 S C 1.656 176.224 174.600 -0.054 0.000 1.016 173 S CA 0.550 58.717 58.200 -0.055 0.000 0.974 173 S CB -0.024 63.156 63.200 -0.034 0.000 0.786 173 S HN 0.373 nan 8.310 nan 0.000 0.492 174 K N 1.873 122.239 120.400 -0.057 0.000 2.161 174 K HA 0.042 4.369 4.320 0.011 0.000 0.205 174 K C 1.364 177.928 176.600 -0.060 0.000 1.035 174 K CA 1.601 57.858 56.287 -0.049 0.000 0.970 174 K CB -0.484 31.992 32.500 -0.040 0.000 0.866 174 K HN 0.595 nan 8.250 nan 0.000 0.461 175 D N -1.054 119.304 120.400 -0.070 0.000 2.369 175 D HA 0.070 4.717 4.640 0.011 0.000 0.211 175 D C -0.073 176.162 176.300 -0.107 0.000 1.077 175 D CA 0.178 54.133 54.000 -0.075 0.000 0.842 175 D CB 0.299 41.066 40.800 -0.054 0.000 0.947 175 D HN -0.022 nan 8.370 nan 0.000 0.509 176 S N -0.918 114.701 115.700 -0.134 0.000 3.380 176 S HA -0.192 4.284 4.470 0.011 0.000 0.300 176 S C 0.598 175.084 174.600 -0.191 0.000 1.255 176 S CA 1.112 59.205 58.200 -0.179 0.000 0.963 176 S CB -2.498 60.594 63.200 -0.180 0.000 1.106 176 S HN 0.867 nan 8.310 nan 0.000 0.629 177 T N -1.343 113.108 114.554 -0.173 0.000 2.897 177 T HA 0.739 5.095 4.350 0.011 0.000 0.278 177 T C -0.285 174.193 174.700 -0.370 0.000 0.981 177 T CA -0.545 61.488 62.100 -0.111 0.000 0.973 177 T CB 0.997 69.843 68.868 -0.036 0.000 1.092 177 T HN 0.174 nan 8.240 nan 0.000 0.543 178 Y N -0.769 119.365 120.300 -0.276 0.000 2.562 178 Y HA 0.658 5.219 4.550 0.019 0.000 0.343 178 Y C 0.481 176.017 175.900 -0.607 0.000 1.025 178 Y CA -0.810 57.056 58.100 -0.390 0.000 1.082 178 Y CB 2.675 40.871 38.460 -0.439 0.000 1.264 178 Y HN 0.795 nan 8.280 nan 0.000 0.478 179 S N 2.168 117.814 115.700 -0.091 0.000 2.599 179 S HA 0.811 5.287 4.470 0.011 0.000 0.287 179 S C -1.164 173.542 174.600 0.177 0.000 1.105 179 S CA -0.963 57.271 58.200 0.056 0.000 0.899 179 S CB 1.871 65.102 63.200 0.052 0.000 1.100 179 S HN 0.609 nan 8.310 nan 0.000 0.482 180 M N 0.074 119.811 119.600 0.228 0.000 2.470 180 M HA 0.753 5.240 4.480 0.011 0.000 0.285 180 M C -1.130 175.198 176.300 0.048 0.000 1.213 180 M CA -0.464 54.795 55.300 -0.069 0.000 0.901 180 M CB 2.159 34.384 32.600 -0.626 0.000 1.718 180 M HN 0.416 nan 8.290 nan 0.000 0.469 181 S N 1.357 117.069 115.700 0.019 0.000 2.454 181 S HA 0.733 5.210 4.470 0.011 0.000 0.306 181 S C -1.247 173.360 174.600 0.011 0.000 1.100 181 S CA -0.465 57.837 58.200 0.170 0.000 1.087 181 S CB 1.518 64.904 63.200 0.311 0.000 1.019 181 S HN 0.795 nan 8.310 nan 0.000 0.480 182 S N 3.187 118.924 115.700 0.061 0.000 2.519 182 S HA 0.672 5.149 4.470 0.011 0.000 0.309 182 S C -1.054 173.717 174.600 0.286 0.000 1.100 182 S CA -0.409 57.894 58.200 0.172 0.000 1.059 182 S CB 1.060 64.407 63.200 0.244 0.000 1.008 182 S HN 0.737 nan 8.310 nan 0.000 0.478 183 T N 5.129 119.766 114.554 0.138 0.000 2.809 183 T HA 0.401 4.758 4.350 0.011 0.000 0.284 183 T C -0.903 173.630 174.700 -0.279 0.000 0.992 183 T CA -0.407 61.669 62.100 -0.041 0.000 0.957 183 T CB 1.026 69.855 68.868 -0.064 0.000 0.942 183 T HN 0.546 nan 8.240 nan 0.000 0.439 184 L N 4.277 125.077 121.223 -0.705 0.000 2.255 184 L HA 0.529 4.876 4.340 0.011 0.000 0.289 184 L C -0.161 176.440 176.870 -0.449 0.000 1.046 184 L CA 0.239 54.595 54.840 -0.807 0.000 0.816 184 L CB 0.653 41.805 42.059 -1.512 0.000 1.197 184 L HN 0.538 nan 8.230 nan 0.000 0.427 185 T N 6.741 121.130 114.554 -0.276 0.000 2.749 185 T HA 0.573 4.930 4.350 0.011 0.000 0.287 185 T C -0.022 174.599 174.700 -0.133 0.000 0.970 185 T CA -0.262 61.728 62.100 -0.183 0.000 0.980 185 T CB 0.512 69.305 68.868 -0.125 0.000 0.924 185 T HN 0.452 nan 8.240 nan 0.000 0.456 186 L N 2.210 123.368 121.223 -0.108 0.000 2.304 186 L HA 0.639 4.985 4.340 0.011 0.000 0.268 186 L C 1.073 177.934 176.870 -0.015 0.000 1.010 186 L CA -1.342 53.480 54.840 -0.030 0.000 0.813 186 L CB 1.400 43.486 42.059 0.045 0.000 1.315 186 L HN 0.596 nan 8.230 nan 0.000 0.445 187 T N -3.124 111.447 114.554 0.029 0.000 2.868 187 T HA 0.126 4.483 4.350 0.011 0.000 0.292 187 T C 0.780 175.527 174.700 0.079 0.000 1.028 187 T CA -0.602 61.520 62.100 0.037 0.000 1.059 187 T CB 1.374 70.269 68.868 0.045 0.000 0.991 187 T HN 0.680 nan 8.240 nan 0.000 0.531 188 K N 0.565 121.003 120.400 0.064 0.000 2.103 188 K HA -0.212 4.115 4.320 0.011 0.000 0.207 188 K C 1.783 178.477 176.600 0.157 0.000 1.048 188 K CA 1.904 58.263 56.287 0.120 0.000 0.930 188 K CB -0.435 32.110 32.500 0.075 0.000 0.716 188 K HN 0.795 nan 8.250 nan 0.000 0.444 189 D N 0.445 120.907 120.400 0.104 0.000 2.092 189 D HA -0.195 4.452 4.640 0.011 0.000 0.193 189 D C 1.434 177.806 176.300 0.120 0.000 0.994 189 D CA 1.867 55.920 54.000 0.089 0.000 0.828 189 D CB 0.066 40.902 40.800 0.060 0.000 0.963 189 D HN 0.391 nan 8.370 nan 0.000 0.450 190 E N -1.207 119.088 120.200 0.159 0.000 2.077 190 E HA -0.215 4.142 4.350 0.011 0.000 0.193 190 E C 2.002 178.812 176.600 0.349 0.000 0.989 190 E CA 0.829 57.375 56.400 0.242 0.000 0.800 190 E CB -0.368 29.465 29.700 0.222 0.000 0.746 190 E HN 0.458 nan 8.360 nan 0.000 0.452 191 Y N 2.195 122.605 120.300 0.183 0.000 2.145 191 Y HA -0.177 4.380 4.550 0.011 0.000 0.286 191 Y C 1.780 177.812 175.900 0.220 0.000 1.145 191 Y CA 1.640 59.864 58.100 0.207 0.000 1.148 191 Y CB 0.052 38.540 38.460 0.047 0.000 0.981 191 Y HN -0.046 nan 8.280 nan 0.000 0.507 192 E N -0.356 119.885 120.200 0.068 0.000 2.418 192 E HA -0.156 4.201 4.350 0.011 0.000 0.197 192 E C 2.012 178.578 176.600 -0.056 0.000 1.026 192 E CA 0.487 56.869 56.400 -0.030 0.000 0.862 192 E CB -0.055 29.674 29.700 0.047 0.000 0.799 192 E HN 0.423 nan 8.360 nan 0.000 0.518 193 R N 0.101 120.572 120.500 -0.047 0.000 2.254 193 R HA 0.034 4.380 4.340 0.011 0.000 0.195 193 R C 0.039 176.092 176.300 -0.412 0.000 0.957 193 R CA 0.432 56.407 56.100 -0.208 0.000 1.024 193 R CB 0.331 30.497 30.300 -0.224 0.000 0.952 193 R HN 0.120 nan 8.270 nan 0.000 0.484 194 H N -2.177 116.872 119.070 -0.036 0.000 2.797 194 H HA 0.312 4.876 4.556 0.012 0.000 0.362 194 H C -0.310 174.942 175.328 -0.126 0.000 1.183 194 H CA -0.836 55.148 56.048 -0.108 0.000 1.197 194 H CB 1.805 31.464 29.762 -0.172 0.000 1.835 194 H HN -0.110 nan 8.280 nan 0.000 0.567 195 N N -0.950 117.697 118.700 -0.090 0.000 2.474 195 N HA 0.030 4.776 4.740 0.011 0.000 0.224 195 N C -0.469 174.959 175.510 -0.137 0.000 1.092 195 N CA 0.187 53.205 53.050 -0.052 0.000 0.844 195 N CB 0.944 39.407 38.487 -0.039 0.000 1.381 195 N HN 0.335 nan 8.380 nan 0.000 0.458 196 S N -0.048 115.440 115.700 -0.354 0.000 2.429 196 S HA 0.427 4.903 4.470 0.011 0.000 0.302 196 S C -1.596 172.596 174.600 -0.680 0.000 1.115 196 S CA -0.415 57.572 58.200 -0.356 0.000 1.095 196 S CB -0.073 62.998 63.200 -0.216 0.000 0.987 196 S HN 0.203 nan 8.310 nan 0.000 0.474 197 Y N 2.604 122.661 120.300 -0.405 0.000 2.331 197 Y HA 0.445 5.001 4.550 0.010 0.000 0.334 197 Y C 0.484 176.231 175.900 -0.255 0.000 0.960 197 Y CA -0.681 57.208 58.100 -0.353 0.000 1.130 197 Y CB 2.312 40.403 38.460 -0.615 0.000 1.164 197 Y HN 0.471 nan 8.280 nan 0.000 0.458 198 T N 2.875 117.454 114.554 0.041 0.000 2.886 198 T HA 0.452 4.809 4.350 0.011 0.000 0.292 198 T C -1.001 173.610 174.700 -0.148 0.000 1.012 198 T CA -0.708 61.367 62.100 -0.043 0.000 0.982 198 T CB 0.674 69.492 68.868 -0.083 0.000 1.018 198 T HN 0.764 nan 8.240 nan 0.000 0.451 199 c N 2.394 120.762 118.600 -0.386 0.000 2.322 199 c HA 0.811 5.388 4.570 0.011 0.000 0.324 199 c C -0.340 173.499 174.090 -0.418 0.000 1.284 199 c CA -0.778 55.100 56.329 -0.752 0.000 1.606 199 c CB -0.019 41.746 42.510 -1.242 0.000 2.251 199 c HN 0.905 nan 8.230 nan 0.000 0.502 200 E N 1.971 121.948 120.200 -0.371 0.000 2.199 200 E HA 0.646 5.003 4.350 0.011 0.000 0.265 200 E C -0.701 175.771 176.600 -0.213 0.000 0.882 200 E CA -0.348 55.917 56.400 -0.224 0.000 0.759 200 E CB 2.204 31.813 29.700 -0.152 0.000 1.148 200 E HN 0.982 nan 8.360 nan 0.000 0.412 201 A N 2.592 125.310 122.820 -0.170 0.000 2.319 201 A HA 0.570 4.897 4.320 0.011 0.000 0.310 201 A C -0.526 177.002 177.584 -0.092 0.000 1.152 201 A CA -0.580 51.365 52.037 -0.154 0.000 0.783 201 A CB 1.303 20.188 19.000 -0.192 0.000 1.184 201 A HN 0.460 nan 8.150 nan 0.000 0.474 202 T N 3.014 117.533 114.554 -0.059 0.000 2.797 202 T HA 0.566 4.923 4.350 0.011 0.000 0.279 202 T C -0.686 174.034 174.700 0.035 0.000 0.991 202 T CA -0.175 61.916 62.100 -0.015 0.000 0.979 202 T CB 0.598 69.454 68.868 -0.020 0.000 0.943 202 T HN 0.716 nan 8.240 nan 0.000 0.444 203 H N 2.069 121.097 119.070 -0.070 0.000 2.961 203 H HA 0.265 4.826 4.556 0.009 0.000 0.371 203 H C 0.769 176.088 175.328 -0.015 0.000 1.190 203 H CA -0.771 55.243 56.048 -0.057 0.000 1.138 203 H CB 1.909 31.614 29.762 -0.093 0.000 1.816 203 H HN 0.670 nan 8.280 nan 0.000 0.551 204 K N 0.690 120.841 120.400 -0.415 0.000 2.360 204 K HA -0.117 4.210 4.320 0.011 0.000 0.201 204 K C 1.106 177.686 176.600 -0.034 0.000 1.046 204 K CA 1.969 58.137 56.287 -0.199 0.000 0.940 204 K CB -0.230 32.132 32.500 -0.230 0.000 0.748 204 K HN 0.517 nan 8.250 nan 0.000 0.465 205 T N -2.062 112.563 114.554 0.118 0.000 2.929 205 T HA -0.068 4.288 4.350 0.011 0.000 0.271 205 T C 0.941 175.704 174.700 0.106 0.000 1.085 205 T CA 0.726 62.936 62.100 0.182 0.000 1.125 205 T CB -0.009 69.042 68.868 0.305 0.000 0.874 205 T HN 0.197 nan 8.240 nan 0.000 0.494 206 S N -0.040 115.711 115.700 0.084 0.000 2.533 206 S HA 0.455 4.931 4.470 0.011 0.000 0.271 206 S C 0.925 175.540 174.600 0.025 0.000 1.143 206 S CA -0.181 58.048 58.200 0.047 0.000 0.891 206 S CB 1.756 64.983 63.200 0.044 0.000 1.105 206 S HN 0.396 nan 8.310 nan 0.000 0.468 207 T N 0.234 114.796 114.554 0.014 0.000 3.055 207 T HA 0.108 4.464 4.350 0.011 0.000 0.265 207 T C 0.801 175.501 174.700 -0.000 0.000 1.111 207 T CA 0.702 62.804 62.100 0.003 0.000 1.118 207 T CB -0.451 68.418 68.868 0.001 0.000 0.909 207 T HN 0.680 nan 8.240 nan 0.000 0.501 208 S N 1.896 117.597 115.700 0.002 0.000 2.480 208 S HA 0.612 5.089 4.470 0.011 0.000 0.286 208 S C -2.981 171.613 174.600 -0.011 0.000 1.180 208 S CA -1.695 56.502 58.200 -0.006 0.000 1.075 208 S CB 1.078 64.274 63.200 -0.006 0.000 0.996 208 S HN 0.055 nan 8.310 nan 0.000 0.487 209 P HA 0.183 nan 4.420 nan 0.000 0.267 209 P C -0.584 176.690 177.300 -0.043 0.000 1.200 209 P CA -0.432 62.645 63.100 -0.038 0.000 0.772 209 P CB 0.240 31.910 31.700 -0.051 0.000 0.855 210 I N 2.947 123.483 120.570 -0.058 0.000 2.379 210 I HA 0.089 4.266 4.170 0.011 0.000 0.290 210 I C 0.125 176.190 176.117 -0.087 0.000 1.063 210 I CA -0.268 60.994 61.300 -0.064 0.000 1.351 210 I CB -0.043 37.912 38.000 -0.075 0.000 1.410 210 I HN 0.020 nan 8.210 nan 0.000 0.505 211 V N 7.930 127.799 119.914 -0.074 0.000 2.417 211 V HA 0.458 4.585 4.120 0.011 0.000 0.291 211 V C 0.189 176.236 176.094 -0.078 0.000 1.024 211 V CA -0.799 61.450 62.300 -0.086 0.000 0.861 211 V CB 1.748 33.531 31.823 -0.068 0.000 0.985 211 V HN 0.545 nan 8.190 nan 0.000 0.436 212 K N 3.337 123.677 120.400 -0.100 0.000 2.397 212 K HA 0.789 5.116 4.320 0.011 0.000 0.253 212 K C -0.561 176.012 176.600 -0.044 0.000 0.932 212 K CA -0.341 55.905 56.287 -0.069 0.000 0.795 212 K CB 2.340 34.788 32.500 -0.087 0.000 1.159 212 K HN 0.894 nan 8.250 nan 0.000 0.424 213 S N 1.083 116.792 115.700 0.014 0.000 2.625 213 S HA 0.829 5.305 4.470 0.011 0.000 0.271 213 S C -0.890 173.807 174.600 0.162 0.000 1.161 213 S CA -0.946 57.273 58.200 0.032 0.000 0.820 213 S CB 1.300 64.473 63.200 -0.044 0.000 1.137 213 S HN 0.493 nan 8.310 nan 0.000 0.470 214 F N -1.009 119.008 119.950 0.113 0.000 2.685 214 F HA 0.662 5.195 4.527 0.010 0.000 0.315 214 F C -1.098 174.804 175.800 0.170 0.000 1.126 214 F CA -1.055 57.012 58.000 0.112 0.000 0.950 214 F CB 1.217 40.279 39.000 0.103 0.000 1.360 214 F HN 0.604 nan 8.300 nan 0.000 0.469 215 N N 1.966 120.854 118.700 0.313 0.000 2.444 215 N HA 0.210 4.957 4.740 0.011 0.000 0.262 215 N C 0.753 176.514 175.510 0.419 0.000 0.974 215 N CA -0.491 52.696 53.050 0.228 0.000 0.933 215 N CB 2.112 40.677 38.487 0.130 0.000 1.137 215 N HN 0.843 nan 8.380 nan 0.000 0.498 216 R N 3.078 123.829 120.500 0.419 0.000 2.134 216 R HA -0.239 4.108 4.340 0.011 0.000 0.248 216 R C 1.431 177.852 176.300 0.201 0.000 1.143 216 R CA 2.186 58.494 56.100 0.348 0.000 0.957 216 R CB -0.146 30.186 30.300 0.053 0.000 0.867 216 R HN 0.645 nan 8.270 nan 0.000 0.441 217 N N 0.075 118.851 118.700 0.127 0.000 2.512 217 N HA -0.157 4.590 4.740 0.011 0.000 0.183 217 N C 0.713 176.273 175.510 0.084 0.000 1.073 217 N CA 1.232 54.330 53.050 0.080 0.000 0.911 217 N CB -0.030 38.484 38.487 0.045 0.000 0.964 217 N HN 0.535 nan 8.380 nan 0.000 0.447 218 E N -0.162 120.106 120.200 0.114 0.000 2.340 218 E HA 0.101 4.457 4.350 0.011 0.000 0.194 218 E C 0.456 177.107 176.600 0.085 0.000 0.996 218 E CA -0.117 56.340 56.400 0.095 0.000 0.869 218 E CB 0.375 30.139 29.700 0.106 0.000 0.835 218 E HN 0.296 nan 8.360 nan 0.000 0.493 219 C N 0.000 119.362 119.300 0.104 0.000 2.653 219 C HA 0.000 4.467 4.460 0.011 0.000 0.325 219 C CA 0.000 59.050 59.018 0.054 0.000 1.963 219 C CB 0.000 27.762 27.740 0.036 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568