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 2w60_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScKSSQSLL DSDGKTYLNW LLQRPGQSPK DATA SEQUENCE RLIYLVSKLD SGVPDRFTGS GSGTDFTLKI SRVEAEDLGV YYcWQGTHFP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRN 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 0.000 176.267 176.300 -0.056 0.000 2.045 1 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 1 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 2 V N 1.058 120.943 119.914 -0.049 0.000 2.479 2 V HA 0.170 4.315 4.120 0.041 0.000 0.281 2 V C 0.364 176.458 176.094 0.001 0.000 1.031 2 V CA -0.294 61.991 62.300 -0.024 0.000 1.038 2 V CB 0.878 32.716 31.823 0.025 0.000 0.981 2 V HN 0.315 nan 8.190 nan 0.000 0.478 3 V N 7.203 127.121 119.914 0.008 0.000 2.432 3 V HA 0.314 4.458 4.120 0.041 0.000 0.271 3 V C 0.317 176.435 176.094 0.040 0.000 1.046 3 V CA -0.422 61.892 62.300 0.024 0.000 0.945 3 V CB 1.223 33.058 31.823 0.020 0.000 0.992 3 V HN 0.713 nan 8.190 nan 0.000 0.471 4 M N 4.205 123.835 119.600 0.051 0.000 2.061 4 M HA 0.336 4.841 4.480 0.041 0.000 0.346 4 M C -0.034 176.307 176.300 0.068 0.000 1.112 4 M CA -0.062 55.270 55.300 0.054 0.000 1.021 4 M CB 0.810 33.439 32.600 0.048 0.000 1.530 4 M HN 0.506 nan 8.290 nan 0.000 0.437 5 T N 4.070 118.664 114.554 0.067 0.000 2.770 5 T HA 0.398 4.772 4.350 0.041 0.000 0.297 5 T C 0.180 174.931 174.700 0.085 0.000 0.997 5 T CA -0.484 61.659 62.100 0.071 0.000 0.949 5 T CB 0.810 69.714 68.868 0.060 0.000 0.941 5 T HN 0.480 nan 8.240 nan 0.000 0.457 6 Q N 1.920 121.775 119.800 0.091 0.000 2.257 6 Q HA 0.571 4.936 4.340 0.041 0.000 0.255 6 Q C -0.104 175.955 176.000 0.098 0.000 0.920 6 Q CA -0.540 55.333 55.803 0.116 0.000 0.927 6 Q CB 1.729 30.544 28.738 0.128 0.000 1.229 6 Q HN 0.557 nan 8.270 nan 0.000 0.433 7 T N 2.703 117.320 114.554 0.107 0.000 2.912 7 T HA 0.565 4.939 4.350 0.041 0.000 0.299 7 T C -2.638 172.108 174.700 0.077 0.000 1.052 7 T CA -2.137 60.009 62.100 0.076 0.000 0.996 7 T CB 1.520 70.424 68.868 0.060 0.000 1.070 7 T HN 0.311 nan 8.240 nan 0.000 0.465 8 P HA 0.345 nan 4.420 nan 0.000 0.282 8 P C 0.978 178.303 177.300 0.042 0.000 1.287 8 P CA -0.566 62.558 63.100 0.040 0.000 0.792 8 P CB 1.070 32.787 31.700 0.028 0.000 1.163 9 L N -1.130 120.108 121.223 0.025 0.000 2.109 9 L HA 0.001 4.365 4.340 0.041 0.000 0.207 9 L C 0.817 177.697 176.870 0.017 0.000 1.086 9 L CA 1.637 56.487 54.840 0.016 0.000 0.760 9 L CB -0.431 41.627 42.059 -0.002 0.000 0.910 9 L HN 0.400 nan 8.230 nan 0.000 0.437 10 T N 0.114 114.678 114.554 0.017 0.000 2.937 10 T HA 0.434 4.808 4.350 0.041 0.000 0.297 10 T C -1.067 173.657 174.700 0.041 0.000 0.991 10 T CA -0.339 61.778 62.100 0.028 0.000 0.990 10 T CB 2.339 71.209 68.868 0.004 0.000 0.991 10 T HN -0.188 nan 8.240 nan 0.000 0.440 11 L N 3.472 124.730 121.223 0.059 0.000 2.305 11 L HA 0.616 4.981 4.340 0.041 0.000 0.284 11 L C -0.104 176.813 176.870 0.079 0.000 1.013 11 L CA -0.074 54.798 54.840 0.053 0.000 0.819 11 L CB 1.354 43.431 42.059 0.031 0.000 1.227 11 L HN 0.556 nan 8.230 nan 0.000 0.417 12 S N 4.436 120.189 115.700 0.088 0.000 2.499 12 S HA 0.626 5.121 4.470 0.041 0.000 0.275 12 S C -0.216 174.431 174.600 0.079 0.000 1.257 12 S CA -0.433 57.840 58.200 0.122 0.000 1.050 12 S CB 0.949 64.250 63.200 0.168 0.000 0.937 12 S HN 0.628 nan 8.310 nan 0.000 0.490 13 V N 1.045 121.002 119.914 0.072 0.000 3.126 13 V HA 0.857 5.002 4.120 0.041 0.000 0.314 13 V C -0.431 175.678 176.094 0.025 0.000 1.138 13 V CA -0.733 61.588 62.300 0.035 0.000 1.034 13 V CB 2.020 33.856 31.823 0.022 0.000 1.075 13 V HN 0.637 nan 8.190 nan 0.000 0.442 14 T N 2.596 117.153 114.554 0.004 0.000 2.841 14 T HA 0.586 4.961 4.350 0.041 0.000 0.285 14 T C -0.105 174.586 174.700 -0.015 0.000 0.991 14 T CA -0.256 61.840 62.100 -0.007 0.000 0.966 14 T CB 1.138 69.999 68.868 -0.011 0.000 0.962 14 T HN 0.712 nan 8.240 nan 0.000 0.438 15 I N 2.716 123.277 120.570 -0.015 0.000 2.826 15 I HA 0.168 4.362 4.170 0.041 0.000 0.295 15 I C 1.528 177.630 176.117 -0.026 0.000 1.213 15 I CA 1.216 62.505 61.300 -0.019 0.000 1.436 15 I CB 0.175 38.166 38.000 -0.015 0.000 1.348 15 I HN 1.069 nan 8.210 nan 0.000 0.570 16 G N 4.032 112.811 108.800 -0.035 0.000 2.176 16 G HA2 -0.188 3.796 3.960 0.041 0.000 0.253 16 G HA3 -0.188 3.796 3.960 0.041 0.000 0.253 16 G C 0.141 175.016 174.900 -0.043 0.000 0.979 16 G CA -0.379 44.698 45.100 -0.038 0.000 0.641 16 G HN 0.537 nan 8.290 nan 0.000 0.530 17 Q N 0.125 119.899 119.800 -0.043 0.000 2.297 17 Q HA 0.575 4.940 4.340 0.041 0.000 0.268 17 Q C -2.593 173.372 176.000 -0.060 0.000 1.045 17 Q CA -1.865 53.911 55.803 -0.044 0.000 0.861 17 Q CB 2.026 30.745 28.738 -0.031 0.000 1.344 17 Q HN 0.194 nan 8.270 nan 0.000 0.452 18 P HA 0.367 nan 4.420 nan 0.000 0.274 18 P C -1.392 175.861 177.300 -0.077 0.000 1.246 18 P CA -0.192 62.860 63.100 -0.080 0.000 0.795 18 P CB 0.722 32.381 31.700 -0.068 0.000 1.006 19 A N 0.441 123.200 122.820 -0.102 0.000 2.556 19 A HA 0.727 5.071 4.320 0.041 0.000 0.294 19 A C -1.042 176.469 177.584 -0.121 0.000 1.091 19 A CA -0.488 51.490 52.037 -0.099 0.000 0.704 19 A CB 1.457 20.393 19.000 -0.107 0.000 1.300 19 A HN 0.390 nan 8.150 nan 0.000 0.406 20 S N 0.380 116.017 115.700 -0.104 0.000 2.572 20 S HA 0.722 5.216 4.470 0.041 0.000 0.274 20 S C -1.015 173.533 174.600 -0.087 0.000 1.150 20 S CA -0.481 57.656 58.200 -0.106 0.000 0.944 20 S CB 0.497 63.659 63.200 -0.064 0.000 1.071 20 S HN 1.440 nan 8.310 nan 0.000 0.479 21 I N 1.164 121.669 120.570 -0.110 0.000 2.730 21 I HA 0.760 4.954 4.170 0.041 0.000 0.298 21 I C -0.485 175.700 176.117 0.113 0.000 1.089 21 I CA -0.710 60.582 61.300 -0.012 0.000 1.041 21 I CB 2.121 40.102 38.000 -0.031 0.000 1.235 21 I HN 0.514 nan 8.210 nan 0.000 0.423 22 S N 4.030 119.843 115.700 0.188 0.000 2.525 22 S HA 0.640 5.135 4.470 0.041 0.000 0.290 22 S C -0.890 173.908 174.600 0.331 0.000 1.152 22 S CA -0.425 57.921 58.200 0.244 0.000 1.072 22 S CB 1.270 64.553 63.200 0.139 0.000 1.027 22 S HN 0.850 nan 8.310 nan 0.000 0.500 23 c N 5.948 124.768 118.600 0.368 0.000 2.381 23 c HA 0.683 5.277 4.570 0.041 0.000 0.328 23 c C -1.066 173.175 174.090 0.250 0.000 1.190 23 c CA -0.610 55.856 56.329 0.228 0.000 1.369 23 c CB -0.289 42.203 42.510 -0.030 0.000 2.029 23 c HN 0.990 nan 8.230 nan 0.000 0.448 24 K N 3.917 124.419 120.400 0.169 0.000 2.324 24 K HA 0.629 4.973 4.320 0.041 0.000 0.253 24 K C -0.279 176.404 176.600 0.137 0.000 0.932 24 K CA -0.172 56.212 56.287 0.163 0.000 0.799 24 K CB 2.179 34.734 32.500 0.092 0.000 1.154 24 K HN 0.792 nan 8.250 nan 0.000 0.425 25 S N -0.224 115.578 115.700 0.169 0.000 2.651 25 S HA 0.139 4.634 4.470 0.041 0.000 0.291 25 S C 1.017 175.666 174.600 0.081 0.000 1.141 25 S CA -0.639 57.634 58.200 0.122 0.000 1.027 25 S CB 1.609 64.909 63.200 0.165 0.000 1.043 25 S HN 0.635 nan 8.310 nan 0.000 0.530 26 S N 0.257 115.987 115.700 0.051 0.000 2.489 26 S HA 0.046 4.541 4.470 0.041 0.000 0.228 26 S C 0.518 175.125 174.600 0.011 0.000 0.995 26 S CA -0.010 58.204 58.200 0.023 0.000 0.934 26 S CB -0.769 62.434 63.200 0.006 0.000 0.771 26 S HN 0.929 nan 8.310 nan 0.000 0.522 27 Q N 0.695 120.509 119.800 0.023 0.000 2.462 27 Q HA 0.565 4.929 4.340 0.041 0.000 0.285 27 Q C -0.990 175.078 176.000 0.113 0.000 1.035 27 Q CA -1.004 54.812 55.803 0.021 0.000 0.799 27 Q CB 1.210 29.901 28.738 -0.078 0.000 1.452 27 Q HN 0.184 nan 8.270 nan 0.000 0.404 28 S N 0.727 116.503 115.700 0.127 0.000 2.558 28 S HA 0.041 4.536 4.470 0.041 0.000 0.293 28 S C 0.587 175.360 174.600 0.289 0.000 1.292 28 S CA -0.242 58.065 58.200 0.177 0.000 1.063 28 S CB 0.075 63.352 63.200 0.129 0.000 0.831 28 S HN 0.646 nan 8.310 nan 0.000 0.499 29 L N 1.485 122.861 121.223 0.254 0.000 2.607 29 L HA 0.282 4.647 4.340 0.041 0.000 0.228 29 L C 0.535 177.444 176.870 0.066 0.000 1.123 29 L CA -0.363 54.572 54.840 0.157 0.000 0.890 29 L CB -0.231 41.882 42.059 0.089 0.000 1.103 29 L HN 0.598 nan 8.230 nan 0.000 0.468 30 L N 1.514 122.795 121.223 0.096 0.000 2.530 30 L HA 0.106 4.470 4.340 0.041 0.000 0.273 30 L C 0.315 177.193 176.870 0.014 0.000 1.141 30 L CA 0.581 55.440 54.840 0.032 0.000 0.905 30 L CB -0.086 41.998 42.059 0.043 0.000 1.202 30 L HN 0.041 nan 8.230 nan 0.000 0.473 31 D N 1.985 122.371 120.400 -0.023 0.000 2.313 31 D HA 0.037 4.701 4.640 0.041 0.000 0.247 31 D C 0.900 177.217 176.300 0.028 0.000 1.094 31 D CA 0.488 54.498 54.000 0.017 0.000 0.925 31 D CB 1.679 42.552 40.800 0.122 0.000 1.188 31 D HN 0.747 nan 8.370 nan 0.000 0.430 32 S N 1.406 117.134 115.700 0.047 0.000 2.474 32 S HA -0.206 4.289 4.470 0.041 0.000 0.235 32 S C 1.031 175.653 174.600 0.037 0.000 0.997 32 S CA 1.017 59.242 58.200 0.042 0.000 0.949 32 S CB -0.087 63.142 63.200 0.048 0.000 0.766 32 S HN 0.597 nan 8.310 nan 0.000 0.517 33 D N 0.176 120.607 120.400 0.051 0.000 2.349 33 D HA 0.258 4.922 4.640 0.041 0.000 0.224 33 D C 1.458 177.766 176.300 0.014 0.000 1.029 33 D CA 0.690 54.719 54.000 0.048 0.000 0.879 33 D CB -0.522 40.333 40.800 0.092 0.000 0.906 33 D HN 0.568 nan 8.370 nan 0.000 0.528 34 G N -0.304 108.489 108.800 -0.012 0.000 2.232 34 G HA2 -0.249 3.735 3.960 0.041 0.000 0.226 34 G HA3 -0.249 3.735 3.960 0.041 0.000 0.226 34 G C 0.229 175.069 174.900 -0.099 0.000 0.996 34 G CA 0.002 45.079 45.100 -0.038 0.000 0.626 34 G HN 0.452 nan 8.290 nan 0.000 0.509 35 K N 0.640 120.928 120.400 -0.185 0.000 2.087 35 K HA 0.607 4.951 4.320 0.041 0.000 0.255 35 K C -0.656 175.642 176.600 -0.504 0.000 0.988 35 K CA -0.175 55.870 56.287 -0.403 0.000 0.915 35 K CB 1.283 33.381 32.500 -0.671 0.000 1.043 35 K HN 0.055 nan 8.250 nan 0.000 0.457 36 T N 2.353 116.622 114.554 -0.475 0.000 2.842 36 T HA 0.224 4.599 4.350 0.041 0.000 0.308 36 T C -0.757 173.694 174.700 -0.414 0.000 1.041 36 T CA -0.506 61.403 62.100 -0.319 0.000 0.964 36 T CB -0.088 68.737 68.868 -0.072 0.000 0.972 36 T HN 0.329 nan 8.240 nan 0.000 0.460 37 Y N 3.630 123.824 120.300 -0.178 0.000 2.735 37 Y HA 0.321 4.894 4.550 0.039 0.000 0.354 37 Y C 0.380 176.014 175.900 -0.443 0.000 1.288 37 Y CA -0.767 57.180 58.100 -0.255 0.000 1.836 37 Y CB 0.138 38.477 38.460 -0.201 0.000 1.920 37 Y HN 0.321 nan 8.280 nan 0.000 0.438 38 L N 3.413 124.376 121.223 -0.433 0.000 2.313 38 L HA 0.525 4.889 4.340 0.041 0.000 0.283 38 L C -1.226 175.247 176.870 -0.661 0.000 1.013 38 L CA -0.173 54.240 54.840 -0.712 0.000 0.816 38 L CB 1.079 42.455 42.059 -1.137 0.000 1.236 38 L HN 0.491 nan 8.230 nan 0.000 0.419 39 N N 4.320 122.469 118.700 -0.918 0.000 2.240 39 N HA 0.430 5.195 4.740 0.041 0.000 0.302 39 N C -1.740 173.366 175.510 -0.673 0.000 1.106 39 N CA -0.316 52.248 53.050 -0.810 0.000 0.778 39 N CB 1.969 39.521 38.487 -1.559 0.000 1.431 39 N HN 0.505 nan 8.380 nan 0.000 0.479 40 W N 1.384 122.618 121.300 -0.111 0.000 2.702 40 W HA 0.601 5.265 4.660 0.006 0.000 0.331 40 W C -0.424 176.209 176.519 0.190 0.000 1.049 40 W CA -0.546 56.849 57.345 0.085 0.000 1.230 40 W CB 1.264 30.771 29.460 0.080 0.000 1.408 40 W HN 0.113 nan 8.180 nan 0.000 0.492 41 L N 3.830 125.377 121.223 0.540 0.000 2.354 41 L HA 0.634 4.998 4.340 0.041 0.000 0.269 41 L C -0.990 176.041 176.870 0.269 0.000 1.005 41 L CA -1.363 53.712 54.840 0.392 0.000 0.819 41 L CB 1.667 43.987 42.059 0.435 0.000 1.311 41 L HN 0.207 nan 8.230 nan 0.000 0.423 42 L N 2.258 123.510 121.223 0.048 0.000 2.341 42 L HA 0.475 4.839 4.340 0.041 0.000 0.278 42 L C -0.711 176.114 176.870 -0.075 0.000 1.005 42 L CA 0.073 54.782 54.840 -0.218 0.000 0.818 42 L CB 1.698 43.528 42.059 -0.381 0.000 1.259 42 L HN 0.648 nan 8.230 nan 0.000 0.418 43 Q N 4.822 124.591 119.800 -0.051 0.000 2.357 43 Q HA 0.467 4.831 4.340 0.041 0.000 0.266 43 Q C -0.854 175.130 176.000 -0.027 0.000 1.021 43 Q CA -0.611 55.200 55.803 0.012 0.000 0.784 43 Q CB 0.999 29.811 28.738 0.123 0.000 1.243 43 Q HN 0.689 nan 8.270 nan 0.000 0.465 44 R N 3.455 123.940 120.500 -0.025 0.000 2.560 44 R HA 0.329 4.693 4.340 0.041 0.000 0.270 44 R C -2.288 174.020 176.300 0.014 0.000 1.074 44 R CA -1.764 54.331 56.100 -0.008 0.000 1.140 44 R CB 0.133 30.434 30.300 0.002 0.000 1.073 44 R HN 0.474 nan 8.270 nan 0.000 0.527 45 P HA -0.060 nan 4.420 nan 0.000 0.261 45 P C 0.462 177.776 177.300 0.023 0.000 1.183 45 P CA 1.058 64.176 63.100 0.030 0.000 0.761 45 P CB 0.434 32.155 31.700 0.036 0.000 0.785 46 G N 1.383 110.197 108.800 0.023 0.000 2.189 46 G HA2 -0.223 3.762 3.960 0.041 0.000 0.267 46 G HA3 -0.223 3.762 3.960 0.041 0.000 0.267 46 G C 0.120 175.026 174.900 0.009 0.000 0.975 46 G CA -0.144 44.965 45.100 0.016 0.000 0.644 46 G HN 0.556 nan 8.290 nan 0.000 0.537 47 Q N 0.155 119.960 119.800 0.009 0.000 2.306 47 Q HA 0.640 5.004 4.340 0.041 0.000 0.269 47 Q C 0.556 176.553 176.000 -0.004 0.000 1.053 47 Q CA 0.049 55.854 55.803 0.003 0.000 0.879 47 Q CB 1.763 30.504 28.738 0.006 0.000 1.344 47 Q HN 0.641 nan 8.270 nan 0.000 0.464 48 S N 0.155 115.849 115.700 -0.009 0.000 2.617 48 S HA 0.518 5.012 4.470 0.041 0.000 0.269 48 S C -2.375 172.217 174.600 -0.014 0.000 1.292 48 S CA -1.115 57.072 58.200 -0.021 0.000 1.010 48 S CB 0.280 63.466 63.200 -0.023 0.000 0.944 48 S HN 0.252 nan 8.310 nan 0.000 0.536 49 P HA 0.277 nan 4.420 nan 0.000 0.269 49 P C -0.808 176.506 177.300 0.024 0.000 1.215 49 P CA -0.264 62.837 63.100 0.003 0.000 0.780 49 P CB 0.370 32.053 31.700 -0.029 0.000 0.898 50 K N 1.953 122.381 120.400 0.046 0.000 2.443 50 K HA 0.327 4.671 4.320 0.041 0.000 0.252 50 K C -0.387 176.269 176.600 0.094 0.000 0.933 50 K CA -0.984 55.334 56.287 0.052 0.000 0.792 50 K CB 1.531 34.045 32.500 0.023 0.000 1.185 50 K HN 0.280 nan 8.250 nan 0.000 0.425 51 R N 3.780 124.352 120.500 0.119 0.000 2.522 51 R HA 0.011 4.376 4.340 0.041 0.000 0.284 51 R C 0.072 176.449 176.300 0.128 0.000 1.032 51 R CA 0.028 56.231 56.100 0.173 0.000 1.049 51 R CB 0.458 30.863 30.300 0.176 0.000 0.956 51 R HN 0.620 nan 8.270 nan 0.000 0.422 52 L N 5.023 126.332 121.223 0.143 0.000 2.453 52 L HA 0.407 4.772 4.340 0.041 0.000 0.190 52 L C 0.194 177.137 176.870 0.122 0.000 1.093 52 L CA 0.937 55.797 54.840 0.034 0.000 0.834 52 L CB 0.347 42.347 42.059 -0.098 0.000 1.090 52 L HN 0.605 nan 8.230 nan 0.000 0.489 53 I N -0.810 119.888 120.570 0.213 0.000 2.619 53 I HA 0.279 4.473 4.170 0.041 0.000 0.292 53 I C -1.384 174.869 176.117 0.225 0.000 1.100 53 I CA -0.943 60.470 61.300 0.189 0.000 1.043 53 I CB 2.098 40.220 38.000 0.202 0.000 1.239 53 I HN 0.045 nan 8.210 nan 0.000 0.420 54 Y N 3.163 123.487 120.300 0.040 0.000 2.605 54 Y HA 0.723 5.296 4.550 0.039 0.000 0.343 54 Y C 0.153 176.028 175.900 -0.042 0.000 1.036 54 Y CA -1.812 56.266 58.100 -0.037 0.000 1.065 54 Y CB 0.838 39.298 38.460 -0.001 0.000 1.288 54 Y HN 0.431 nan 8.280 nan 0.000 0.481 55 L N 1.683 122.902 121.223 -0.007 0.000 3.739 55 L HA -0.385 3.979 4.340 0.041 0.000 0.442 55 L C 0.581 177.374 176.870 -0.128 0.000 1.241 55 L CA 0.652 55.426 54.840 -0.110 0.000 0.819 55 L CB -1.932 40.079 42.059 -0.080 0.000 1.679 55 L HN 0.903 nan 8.230 nan 0.000 0.889 56 V N -3.213 116.636 119.914 -0.108 0.000 0.449 56 V HA -0.457 3.687 4.120 0.041 0.000 0.092 56 V C 1.394 177.532 176.094 0.074 0.000 2.531 56 V CA 2.549 64.858 62.300 0.014 0.000 3.708 56 V CB -1.285 30.601 31.823 0.106 0.000 0.981 56 V HN 0.919 nan 8.190 nan 0.000 1.031 57 S N -2.150 113.532 115.700 -0.029 0.000 2.817 57 S HA 0.316 4.811 4.470 0.041 0.000 0.262 57 S C 0.073 174.595 174.600 -0.129 0.000 1.051 57 S CA -0.252 57.927 58.200 -0.036 0.000 1.185 57 S CB 0.372 63.563 63.200 -0.015 0.000 1.152 57 S HN 0.703 nan 8.310 nan 0.000 0.653 58 K N 1.887 122.109 120.400 -0.298 0.000 2.258 58 K HA 0.424 4.769 4.320 0.041 0.000 0.284 58 K C -0.807 175.543 176.600 -0.417 0.000 1.051 58 K CA -0.285 55.713 56.287 -0.482 0.000 0.923 58 K CB 1.192 33.122 32.500 -0.950 0.000 1.046 58 K HN 0.292 nan 8.250 nan 0.000 0.474 59 L N 2.724 123.849 121.223 -0.164 0.000 2.349 59 L HA 0.084 4.448 4.340 0.041 0.000 0.275 59 L C 0.459 177.404 176.870 0.125 0.000 1.115 59 L CA -0.485 54.356 54.840 0.002 0.000 0.820 59 L CB 0.718 42.805 42.059 0.048 0.000 1.135 59 L HN 0.612 nan 8.230 nan 0.000 0.445 60 D N 1.888 122.428 120.400 0.233 0.000 2.414 60 D HA 0.017 4.682 4.640 0.041 0.000 0.242 60 D C -0.205 176.195 176.300 0.165 0.000 1.129 60 D CA -0.030 54.139 54.000 0.282 0.000 0.885 60 D CB 0.969 41.902 40.800 0.223 0.000 1.198 60 D HN 0.367 nan 8.370 nan 0.000 0.437 61 S N 1.482 117.269 115.700 0.146 0.000 2.558 61 S HA 0.364 4.859 4.470 0.041 0.000 0.293 61 S C 1.500 176.151 174.600 0.085 0.000 1.292 61 S CA 0.393 58.653 58.200 0.100 0.000 1.063 61 S CB 0.663 63.911 63.200 0.081 0.000 0.831 61 S HN 0.760 nan 8.310 nan 0.000 0.499 62 G N 1.610 110.457 108.800 0.077 0.000 2.304 62 G HA2 -0.288 3.697 3.960 0.041 0.000 0.252 62 G HA3 -0.288 3.697 3.960 0.041 0.000 0.252 62 G C 0.246 175.201 174.900 0.091 0.000 1.014 62 G CA 0.105 45.249 45.100 0.074 0.000 0.619 62 G HN 0.781 nan 8.290 nan 0.000 0.525 63 V N 3.283 123.258 119.914 0.102 0.000 2.655 63 V HA 0.340 4.485 4.120 0.041 0.000 0.300 63 V C -1.210 174.994 176.094 0.183 0.000 1.044 63 V CA -0.677 61.699 62.300 0.127 0.000 1.095 63 V CB 0.987 32.865 31.823 0.092 0.000 0.952 63 V HN 0.205 nan 8.190 nan 0.000 0.485 64 P HA 0.059 nan 4.420 nan 0.000 0.265 64 P C 0.074 177.514 177.300 0.235 0.000 1.193 64 P CA -0.064 63.180 63.100 0.241 0.000 0.765 64 P CB 0.345 32.201 31.700 0.260 0.000 0.823 65 D N 3.081 123.547 120.400 0.110 0.000 2.352 65 D HA -0.110 4.555 4.640 0.041 0.000 0.232 65 D C 1.173 177.478 176.300 0.009 0.000 1.055 65 D CA 0.313 54.358 54.000 0.074 0.000 0.891 65 D CB -0.404 40.421 40.800 0.043 0.000 0.897 65 D HN 0.403 nan 8.370 nan 0.000 0.529 66 R N -0.421 120.041 120.500 -0.062 0.000 2.285 66 R HA 0.016 4.381 4.340 0.041 0.000 0.213 66 R C -0.201 175.913 176.300 -0.310 0.000 1.068 66 R CA 0.220 56.194 56.100 -0.210 0.000 1.004 66 R CB -0.608 29.508 30.300 -0.307 0.000 0.873 66 R HN 0.057 nan 8.270 nan 0.000 0.467 67 F N 1.620 121.549 119.950 -0.036 0.000 2.404 67 F HA 0.318 4.862 4.527 0.029 0.000 0.345 67 F C 0.199 175.951 175.800 -0.081 0.000 1.110 67 F CA -0.173 57.785 58.000 -0.070 0.000 1.130 67 F CB 1.946 40.923 39.000 -0.038 0.000 1.129 67 F HN -0.201 nan 8.300 nan 0.000 0.500 68 T N 2.180 116.764 114.554 0.051 0.000 2.881 68 T HA 0.618 4.993 4.350 0.041 0.000 0.290 68 T C -0.041 174.627 174.700 -0.053 0.000 1.000 68 T CA -0.904 61.195 62.100 -0.002 0.000 0.978 68 T CB 1.605 70.457 68.868 -0.026 0.000 0.997 68 T HN 0.800 nan 8.240 nan 0.000 0.443 69 G N 1.515 110.299 108.800 -0.027 0.000 2.388 69 G HA2 0.679 4.663 3.960 0.041 0.000 0.330 69 G HA3 0.679 4.663 3.960 0.041 0.000 0.330 69 G C -0.523 174.424 174.900 0.077 0.000 1.142 69 G CA -0.596 44.507 45.100 0.005 0.000 0.908 69 G HN 0.890 nan 8.290 nan 0.000 0.473 70 S N -0.181 115.608 115.700 0.148 0.000 2.671 70 S HA 0.968 5.463 4.470 0.041 0.000 0.277 70 S C -0.046 174.687 174.600 0.221 0.000 1.165 70 S CA -0.041 58.239 58.200 0.133 0.000 0.822 70 S CB 1.762 64.993 63.200 0.052 0.000 1.150 70 S HN 2.523 nan 8.310 nan 0.000 0.479 71 G N -0.047 108.813 108.800 0.100 0.000 2.371 71 G HA2 0.468 4.452 3.960 0.041 0.000 0.663 71 G HA3 0.468 4.452 3.960 0.041 0.000 0.663 71 G C -0.675 174.129 174.900 -0.159 0.000 1.311 71 G CA 0.061 45.100 45.100 -0.101 0.000 0.985 71 G HN 2.371 nan 8.290 nan 0.000 0.566 72 S N -1.509 113.872 115.700 -0.533 0.000 2.567 72 S HA 0.884 5.379 4.470 0.041 0.000 0.270 72 S C 1.109 175.455 174.600 -0.424 0.000 1.152 72 S CA 0.713 58.742 58.200 -0.285 0.000 0.835 72 S CB 1.286 64.416 63.200 -0.117 0.000 1.115 72 S HN 3.045 nan 8.310 nan 0.000 0.459 73 G N 2.029 110.778 108.800 -0.086 0.000 3.099 73 G HA2 -0.399 3.585 3.960 0.041 0.000 0.331 73 G HA3 -0.399 3.585 3.960 0.041 0.000 0.331 73 G C 0.987 175.911 174.900 0.040 0.000 1.216 73 G CA 1.849 46.944 45.100 -0.009 0.000 0.977 73 G HN 2.281 nan 8.290 nan 0.000 0.600 74 T N -2.374 112.115 114.554 -0.109 0.000 3.010 74 T HA 0.471 4.845 4.350 0.041 0.000 0.257 74 T C -0.008 174.607 174.700 -0.142 0.000 1.020 74 T CA 1.068 63.175 62.100 0.011 0.000 0.938 74 T CB 0.697 69.579 68.868 0.022 0.000 1.049 74 T HN 0.382 nan 8.240 nan 0.000 0.522 75 D N 0.937 120.982 120.400 -0.592 0.000 2.481 75 D HA 0.617 5.282 4.640 0.041 0.000 0.246 75 D C -1.264 174.595 176.300 -0.735 0.000 1.109 75 D CA -0.401 53.349 54.000 -0.416 0.000 0.845 75 D CB 1.118 41.779 40.800 -0.232 0.000 1.160 75 D HN 0.234 nan 8.370 nan 0.000 0.534 76 F N 0.176 120.185 119.950 0.097 0.000 2.603 76 F HA 0.636 5.184 4.527 0.035 0.000 0.317 76 F C 0.441 176.403 175.800 0.269 0.000 1.066 76 F CA -0.670 57.435 58.000 0.175 0.000 0.941 76 F CB 2.384 41.493 39.000 0.182 0.000 1.291 76 F HN -0.106 nan 8.300 nan 0.000 0.472 77 T N 2.563 117.387 114.554 0.450 0.000 2.952 77 T HA 0.506 4.880 4.350 0.041 0.000 0.305 77 T C -1.804 172.913 174.700 0.029 0.000 1.064 77 T CA -0.464 61.779 62.100 0.238 0.000 1.008 77 T CB 1.877 70.797 68.868 0.086 0.000 1.078 77 T HN 0.445 nan 8.240 nan 0.000 0.459 78 L N 3.364 124.374 121.223 -0.356 0.000 2.296 78 L HA 0.652 5.017 4.340 0.041 0.000 0.286 78 L C -0.705 175.935 176.870 -0.383 0.000 1.023 78 L CA -0.142 54.264 54.840 -0.723 0.000 0.812 78 L CB 0.708 41.770 42.059 -1.661 0.000 1.223 78 L HN 0.483 nan 8.230 nan 0.000 0.421 79 K N 6.049 126.303 120.400 -0.243 0.000 2.259 79 K HA 0.616 4.961 4.320 0.041 0.000 0.252 79 K C -1.271 175.223 176.600 -0.176 0.000 0.936 79 K CA -0.646 55.535 56.287 -0.176 0.000 0.810 79 K CB 2.300 34.729 32.500 -0.118 0.000 1.143 79 K HN 0.535 nan 8.250 nan 0.000 0.427 80 I N 2.054 122.494 120.570 -0.217 0.000 2.389 80 I HA 0.042 4.236 4.170 0.041 0.000 0.288 80 I C 1.373 177.353 176.117 -0.228 0.000 0.999 80 I CA -0.329 60.779 61.300 -0.319 0.000 1.129 80 I CB 1.917 39.695 38.000 -0.371 0.000 1.288 80 I HN 0.759 nan 8.210 nan 0.000 0.444 81 S N 5.836 121.404 115.700 -0.219 0.000 2.371 81 S HA 0.075 4.569 4.470 0.041 0.000 0.224 81 S C 0.903 175.425 174.600 -0.129 0.000 1.029 81 S CA 0.535 58.648 58.200 -0.144 0.000 0.978 81 S CB 0.065 63.192 63.200 -0.121 0.000 0.833 81 S HN 0.670 nan 8.310 nan 0.000 0.466 82 R N 0.593 121.000 120.500 -0.155 0.000 2.512 82 R HA 0.502 4.866 4.340 0.041 0.000 0.291 82 R C -1.788 174.429 176.300 -0.139 0.000 1.097 82 R CA -0.458 55.570 56.100 -0.120 0.000 0.940 82 R CB 2.217 32.463 30.300 -0.091 0.000 1.198 82 R HN 0.078 nan 8.270 nan 0.000 0.429 83 V N 3.319 123.167 119.914 -0.110 0.000 2.637 83 V HA 0.058 4.202 4.120 0.041 0.000 0.296 83 V C 0.478 176.538 176.094 -0.057 0.000 1.046 83 V CA 0.435 62.679 62.300 -0.093 0.000 1.066 83 V CB 0.920 32.712 31.823 -0.053 0.000 0.968 83 V HN 0.697 nan 8.190 nan 0.000 0.483 84 E N 2.532 122.708 120.200 -0.041 0.000 2.281 84 E HA 0.587 4.962 4.350 0.041 0.000 0.262 84 E C 0.898 177.514 176.600 0.027 0.000 0.933 84 E CA -0.382 56.012 56.400 -0.009 0.000 0.809 84 E CB 1.841 31.536 29.700 -0.009 0.000 1.242 84 E HN 0.598 nan 8.360 nan 0.000 0.418 85 A N 1.561 124.396 122.820 0.025 0.000 1.948 85 A HA -0.269 4.075 4.320 0.041 0.000 0.220 85 A C 1.638 179.257 177.584 0.058 0.000 1.177 85 A CA 1.921 53.979 52.037 0.035 0.000 0.636 85 A CB -0.649 18.363 19.000 0.021 0.000 0.815 85 A HN 0.716 nan 8.150 nan 0.000 0.449 86 E N -0.031 120.209 120.200 0.065 0.000 2.333 86 E HA -0.141 4.233 4.350 0.041 0.000 0.198 86 E C 0.688 177.371 176.600 0.137 0.000 1.007 86 E CA 0.909 57.361 56.400 0.087 0.000 0.845 86 E CB -0.153 29.600 29.700 0.088 0.000 0.766 86 E HN 0.546 nan 8.360 nan 0.000 0.507 87 D N 0.403 120.905 120.400 0.170 0.000 2.347 87 D HA 0.019 4.683 4.640 0.041 0.000 0.213 87 D C 0.364 176.840 176.300 0.294 0.000 0.985 87 D CA 0.351 54.530 54.000 0.299 0.000 0.879 87 D CB 0.129 41.081 40.800 0.254 0.000 0.919 87 D HN 0.164 nan 8.370 nan 0.000 0.526 88 L N 0.352 121.682 121.223 0.178 0.000 2.416 88 L HA 0.454 4.818 4.340 0.041 0.000 0.272 88 L C 1.220 178.157 176.870 0.113 0.000 1.161 88 L CA 0.087 55.024 54.840 0.161 0.000 0.845 88 L CB 0.958 43.081 42.059 0.107 0.000 1.119 88 L HN 0.056 nan 8.230 nan 0.000 0.464 89 G N 1.941 110.810 108.800 0.116 0.000 2.350 89 G HA2 0.225 4.210 3.960 0.041 0.000 0.276 89 G HA3 0.225 4.210 3.960 0.041 0.000 0.276 89 G C -1.820 173.087 174.900 0.013 0.000 1.313 89 G CA -0.800 44.311 45.100 0.018 0.000 0.903 89 G HN 0.307 nan 8.290 nan 0.000 0.490 90 V N 0.807 120.671 119.914 -0.083 0.000 2.398 90 V HA 0.563 4.708 4.120 0.041 0.000 0.286 90 V C -0.948 175.007 176.094 -0.231 0.000 1.026 90 V CA -0.628 61.610 62.300 -0.103 0.000 0.868 90 V CB 0.968 32.711 31.823 -0.135 0.000 0.982 90 V HN 0.548 nan 8.190 nan 0.000 0.443 91 Y N 4.122 124.389 120.300 -0.055 0.000 2.320 91 Y HA 0.573 5.119 4.550 -0.007 0.000 0.334 91 Y C -0.315 175.583 175.900 -0.004 0.000 1.055 91 Y CA -0.485 57.675 58.100 0.100 0.000 1.143 91 Y CB 0.975 39.562 38.460 0.212 0.000 1.193 91 Y HN 0.524 nan 8.280 nan 0.000 0.477 92 Y N 1.950 122.496 120.300 0.410 0.000 2.364 92 Y HA 0.494 5.116 4.550 0.120 0.000 0.340 92 Y C 0.166 176.253 175.900 0.312 0.000 0.975 92 Y CA -1.312 56.999 58.100 0.352 0.000 1.089 92 Y CB 1.255 39.914 38.460 0.332 0.000 1.192 92 Y HN 0.740 nan 8.280 nan 0.000 0.454 93 c N 2.893 121.575 118.600 0.136 0.000 2.364 93 c HA 0.812 5.406 4.570 0.041 0.000 0.356 93 c C -0.724 173.370 174.090 0.007 0.000 1.201 93 c CA -0.860 55.234 56.329 -0.392 0.000 2.227 93 c CB 0.413 42.239 42.510 -1.140 0.000 2.387 93 c HN 1.006 nan 8.230 nan 0.000 0.546 94 W N 2.442 123.551 121.300 -0.319 0.000 3.213 94 W HA 0.602 5.280 4.660 0.030 0.000 0.318 94 W C -1.800 174.506 176.519 -0.356 0.000 1.248 94 W CA -0.846 56.282 57.345 -0.362 0.000 1.187 94 W CB 1.064 30.133 29.460 -0.651 0.000 1.403 94 W HN 0.891 nan 8.180 nan 0.000 0.556 95 Q N 1.171 120.904 119.800 -0.111 0.000 2.337 95 Q HA 0.679 5.043 4.340 0.041 0.000 0.266 95 Q C -0.192 175.820 176.000 0.020 0.000 1.023 95 Q CA -0.495 55.193 55.803 -0.192 0.000 0.829 95 Q CB 2.181 30.852 28.738 -0.112 0.000 1.306 95 Q HN 0.712 nan 8.270 nan 0.000 0.449 96 G N 1.151 109.912 108.800 -0.064 0.000 3.774 96 G HA2 0.142 4.126 3.960 0.041 0.000 0.287 96 G HA3 0.142 4.126 3.960 0.041 0.000 0.287 96 G C 0.165 175.013 174.900 -0.086 0.000 1.030 96 G CA -0.029 45.091 45.100 0.033 0.000 0.824 96 G HN 0.650 nan 8.290 nan 0.000 0.518 97 T N 0.270 114.790 114.554 -0.056 0.000 2.939 97 T HA 0.082 4.457 4.350 0.041 0.000 0.254 97 T C 0.441 174.946 174.700 -0.325 0.000 1.041 97 T CA 0.638 62.639 62.100 -0.165 0.000 1.142 97 T CB -0.011 68.684 68.868 -0.287 0.000 0.874 97 T HN 0.296 nan 8.240 nan 0.000 0.452 98 H N 0.302 119.410 119.070 0.064 0.000 2.587 98 H HA 0.310 4.890 4.556 0.039 0.000 0.325 98 H C -0.909 174.464 175.328 0.075 0.000 1.012 98 H CA -1.322 54.768 56.048 0.070 0.000 1.213 98 H CB 0.585 30.372 29.762 0.041 0.000 1.431 98 H HN 0.219 nan 8.280 nan 0.000 0.492 99 F N 6.439 126.439 119.950 0.083 0.000 2.529 99 F HA 0.256 4.809 4.527 0.043 0.000 0.365 99 F C -1.893 173.938 175.800 0.052 0.000 1.102 99 F CA -1.291 56.733 58.000 0.041 0.000 1.271 99 F CB 0.713 39.721 39.000 0.012 0.000 1.120 99 F HN 0.312 nan 8.300 nan 0.000 0.579 100 P HA 0.172 nan 4.420 nan 0.000 0.278 100 P C -0.767 176.397 177.300 -0.226 0.000 1.238 100 P CA -0.577 62.034 63.100 -0.815 0.000 0.794 100 P CB 1.498 32.700 31.700 -0.830 0.000 0.955 101 L N 2.569 123.735 121.223 -0.096 0.000 2.601 101 L HA 0.071 4.435 4.340 0.041 0.000 0.277 101 L C 0.297 177.076 176.870 -0.152 0.000 1.219 101 L CA 0.788 55.580 54.840 -0.081 0.000 0.915 101 L CB 0.036 42.012 42.059 -0.138 0.000 1.160 101 L HN 0.645 nan 8.230 nan 0.000 0.494 102 T N 1.163 115.636 114.554 -0.136 0.000 2.900 102 T HA 0.575 4.950 4.350 0.041 0.000 0.295 102 T C -0.601 174.016 174.700 -0.139 0.000 1.044 102 T CA -0.730 61.315 62.100 -0.091 0.000 0.995 102 T CB 1.248 70.110 68.868 -0.011 0.000 1.072 102 T HN 0.262 nan 8.240 nan 0.000 0.473 103 F N 0.536 120.528 119.950 0.070 0.000 2.470 103 F HA 0.686 5.234 4.527 0.036 0.000 0.329 103 F C 1.328 177.203 175.800 0.125 0.000 1.072 103 F CA -0.553 57.522 58.000 0.124 0.000 0.989 103 F CB 1.487 40.512 39.000 0.041 0.000 1.193 103 F HN 0.999 nan 8.300 nan 0.000 0.481 104 G N 0.130 109.145 108.800 0.358 0.000 2.651 104 G HA2 0.391 4.375 3.960 0.041 0.000 0.260 104 G HA3 0.391 4.375 3.960 0.041 0.000 0.260 104 G C 0.548 175.655 174.900 0.345 0.000 1.216 104 G CA -0.125 45.132 45.100 0.261 0.000 0.913 104 G HN 0.885 nan 8.290 nan 0.000 0.535 105 A N -0.839 122.109 122.820 0.215 0.000 2.208 105 A HA 0.541 4.885 4.320 0.041 0.000 0.209 105 A C 1.431 179.093 177.584 0.130 0.000 1.161 105 A CA 1.303 53.455 52.037 0.191 0.000 0.782 105 A CB -0.823 18.240 19.000 0.105 0.000 0.816 105 A HN 2.550 nan 8.150 nan 0.000 0.477 106 G N -1.465 107.329 108.800 -0.011 0.000 2.785 106 G HA2 0.240 4.224 3.960 0.041 0.000 0.686 106 G HA3 0.240 4.224 3.960 0.041 0.000 0.686 106 G C -0.246 174.573 174.900 -0.134 0.000 1.155 106 G CA -0.110 44.739 45.100 -0.419 0.000 0.760 106 G HN 1.469 nan 8.290 nan 0.000 0.624 107 T N -0.162 114.362 114.554 -0.049 0.000 2.807 107 T HA 0.693 5.068 4.350 0.041 0.000 0.279 107 T C -0.044 174.706 174.700 0.084 0.000 0.993 107 T CA -0.386 61.741 62.100 0.045 0.000 0.970 107 T CB 1.645 70.572 68.868 0.099 0.000 0.950 107 T HN 0.818 nan 8.240 nan 0.000 0.441 108 K N 3.946 124.386 120.400 0.066 0.000 2.183 108 K HA 0.522 4.866 4.320 0.041 0.000 0.274 108 K C -1.027 175.656 176.600 0.138 0.000 1.009 108 K CA -0.853 55.492 56.287 0.097 0.000 0.888 108 K CB 0.701 33.237 32.500 0.060 0.000 1.078 108 K HN 0.458 nan 8.250 nan 0.000 0.459 109 L N 4.515 125.855 121.223 0.196 0.000 2.276 109 L HA 0.282 4.646 4.340 0.041 0.000 0.286 109 L C -0.398 176.569 176.870 0.163 0.000 1.061 109 L CA 0.166 55.113 54.840 0.178 0.000 0.807 109 L CB 1.195 43.399 42.059 0.242 0.000 1.177 109 L HN 0.747 nan 8.230 nan 0.000 0.429 110 E N 3.117 123.412 120.200 0.159 0.000 2.410 110 E HA 0.661 5.035 4.350 0.041 0.000 0.269 110 E C -1.321 175.376 176.600 0.163 0.000 0.937 110 E CA -0.891 55.621 56.400 0.187 0.000 0.793 110 E CB 1.257 31.131 29.700 0.289 0.000 1.314 110 E HN 0.311 nan 8.360 nan 0.000 0.447 111 L N 1.642 122.949 121.223 0.141 0.000 2.290 111 L HA 0.365 4.729 4.340 0.041 0.000 0.284 111 L C 0.152 177.070 176.870 0.079 0.000 1.078 111 L CA -1.029 53.856 54.840 0.076 0.000 0.815 111 L CB 0.740 42.804 42.059 0.007 0.000 1.162 111 L HN 0.570 nan 8.230 nan 0.000 0.435 112 K N 4.500 124.931 120.400 0.051 0.000 2.382 112 K HA 0.271 4.615 4.320 0.041 0.000 0.275 112 K C -0.266 176.204 176.600 -0.217 0.000 1.009 112 K CA 0.189 56.477 56.287 0.001 0.000 0.970 112 K CB 0.607 33.131 32.500 0.040 0.000 0.934 112 K HN 0.706 nan 8.250 nan 0.000 0.479 113 R N 1.752 121.946 120.500 -0.510 0.000 2.844 113 R HA 0.709 5.074 4.340 0.041 0.000 0.264 113 R C -1.268 174.805 176.300 -0.379 0.000 1.077 113 R CA -0.970 54.861 56.100 -0.450 0.000 0.953 113 R CB 0.352 30.350 30.300 -0.503 0.000 1.272 113 R HN 0.479 nan 8.270 nan 0.000 0.447 114 A N 0.928 123.638 122.820 -0.183 0.000 2.445 114 A HA 0.249 4.593 4.320 0.041 0.000 0.242 114 A C -0.624 177.027 177.584 0.111 0.000 1.075 114 A CA -0.210 51.818 52.037 -0.017 0.000 0.777 114 A CB -0.127 18.876 19.000 0.005 0.000 1.013 114 A HN 0.635 nan 8.150 nan 0.000 0.493 115 D N 0.367 120.907 120.400 0.233 0.000 2.472 115 D HA 0.424 5.088 4.640 0.041 0.000 0.237 115 D C 0.112 176.578 176.300 0.276 0.000 1.141 115 D CA 1.606 55.814 54.000 0.347 0.000 0.875 115 D CB 0.780 41.731 40.800 0.253 0.000 1.192 115 D HN 0.773 nan 8.370 nan 0.000 0.450 116 A N 1.039 124.067 122.820 0.348 0.000 2.459 116 A HA 0.676 5.020 4.320 0.041 0.000 0.296 116 A C -0.455 177.261 177.584 0.220 0.000 1.039 116 A CA -0.672 51.510 52.037 0.242 0.000 0.698 116 A CB 1.411 20.529 19.000 0.195 0.000 1.261 116 A HN 0.553 nan 8.150 nan 0.000 0.405 117 A N 3.399 126.308 122.820 0.148 0.000 2.407 117 A HA 0.704 5.048 4.320 0.041 0.000 0.248 117 A C -2.392 175.216 177.584 0.040 0.000 1.082 117 A CA -1.194 50.887 52.037 0.075 0.000 0.785 117 A CB -0.497 18.552 19.000 0.083 0.000 1.020 117 A HN 0.549 nan 8.150 nan 0.000 0.489 118 P HA 0.200 nan 4.420 nan 0.000 0.269 118 P C -0.381 176.962 177.300 0.072 0.000 1.209 118 P CA 0.150 63.294 63.100 0.073 0.000 0.776 118 P CB 0.396 32.050 31.700 -0.077 0.000 0.876 119 T N 1.967 116.586 114.554 0.109 0.000 2.733 119 T HA 0.329 4.703 4.350 0.041 0.000 0.294 119 T C -0.054 174.703 174.700 0.094 0.000 0.956 119 T CA -0.307 61.841 62.100 0.081 0.000 0.987 119 T CB 0.192 69.106 68.868 0.077 0.000 0.920 119 T HN 0.036 nan 8.240 nan 0.000 0.470 120 V N 3.717 123.665 119.914 0.056 0.000 2.398 120 V HA 0.543 4.688 4.120 0.041 0.000 0.286 120 V C 0.067 176.178 176.094 0.028 0.000 1.026 120 V CA -0.661 61.667 62.300 0.045 0.000 0.868 120 V CB 1.685 33.500 31.823 -0.013 0.000 0.982 120 V HN 0.911 nan 8.190 nan 0.000 0.443 121 S N 5.175 120.909 115.700 0.055 0.000 2.532 121 S HA 0.690 5.184 4.470 0.041 0.000 0.299 121 S C -0.606 173.878 174.600 -0.194 0.000 1.105 121 S CA -0.409 57.746 58.200 -0.075 0.000 1.018 121 S CB 1.856 65.086 63.200 0.050 0.000 1.021 121 S HN 0.680 nan 8.310 nan 0.000 0.483 122 I N 2.854 123.208 120.570 -0.360 0.000 2.530 122 I HA 0.625 4.820 4.170 0.041 0.000 0.297 122 I C -1.850 173.942 176.117 -0.542 0.000 1.011 122 I CA -1.096 60.067 61.300 -0.228 0.000 1.107 122 I CB 0.938 38.974 38.000 0.060 0.000 1.285 122 I HN 0.559 nan 8.210 nan 0.000 0.436 123 F N 7.301 127.264 119.950 0.022 0.000 2.507 123 F HA 0.520 5.071 4.527 0.040 0.000 0.328 123 F C -2.254 173.423 175.800 -0.204 0.000 1.136 123 F CA -2.084 55.858 58.000 -0.096 0.000 0.930 123 F CB 1.364 40.318 39.000 -0.078 0.000 1.166 123 F HN 0.272 nan 8.300 nan 0.000 0.436 124 P HA 0.178 nan 4.420 nan 0.000 0.273 124 P C -2.577 174.571 177.300 -0.253 0.000 1.250 124 P CA -1.201 61.590 63.100 -0.516 0.000 0.793 124 P CB -0.075 31.141 31.700 -0.807 0.000 1.011 125 P HA -0.004 nan 4.420 nan 0.000 0.265 125 P C -0.069 177.113 177.300 -0.196 0.000 1.187 125 P CA 0.303 63.217 63.100 -0.311 0.000 0.766 125 P CB 0.006 31.392 31.700 -0.523 0.000 0.820 126 S N 0.914 116.528 115.700 -0.144 0.000 2.585 126 S HA 0.082 4.576 4.470 0.041 0.000 0.273 126 S C 1.523 176.073 174.600 -0.083 0.000 1.339 126 S CA 0.161 58.303 58.200 -0.097 0.000 1.028 126 S CB 0.385 63.535 63.200 -0.084 0.000 0.906 126 S HN 0.511 nan 8.310 nan 0.000 0.528 127 S N 1.436 117.104 115.700 -0.053 0.000 2.383 127 S HA -0.222 4.273 4.470 0.041 0.000 0.229 127 S C 1.373 175.951 174.600 -0.038 0.000 1.030 127 S CA 1.406 59.585 58.200 -0.035 0.000 1.002 127 S CB -0.868 62.321 63.200 -0.019 0.000 0.829 127 S HN 0.817 nan 8.310 nan 0.000 0.467 128 E N 1.403 121.578 120.200 -0.042 0.000 2.051 128 E HA -0.150 4.224 4.350 0.041 0.000 0.192 128 E C 2.307 178.879 176.600 -0.047 0.000 0.991 128 E CA 1.425 57.801 56.400 -0.039 0.000 0.799 128 E CB -0.358 29.319 29.700 -0.040 0.000 0.748 128 E HN 0.755 nan 8.360 nan 0.000 0.449 129 Q N 0.292 120.053 119.800 -0.065 0.000 2.079 129 Q HA -0.147 4.217 4.340 0.041 0.000 0.200 129 Q C 2.123 178.080 176.000 -0.072 0.000 0.974 129 Q CA 1.019 56.777 55.803 -0.076 0.000 0.840 129 Q CB -0.055 28.620 28.738 -0.104 0.000 0.898 129 Q HN 0.299 nan 8.270 nan 0.000 0.430 130 L N -0.022 121.156 121.223 -0.075 0.000 2.079 130 L HA -0.193 4.171 4.340 0.041 0.000 0.210 130 L C 2.442 179.299 176.870 -0.023 0.000 1.081 130 L CA 1.460 56.269 54.840 -0.052 0.000 0.752 130 L CB -0.529 41.509 42.059 -0.035 0.000 0.896 130 L HN 0.253 nan 8.230 nan 0.000 0.433 131 T N -0.959 113.582 114.554 -0.022 0.000 2.803 131 T HA -0.166 4.208 4.350 0.041 0.000 0.269 131 T C 1.880 176.571 174.700 -0.014 0.000 1.052 131 T CA 1.660 63.752 62.100 -0.014 0.000 1.136 131 T CB -0.195 68.665 68.868 -0.015 0.000 0.864 131 T HN 0.536 nan 8.240 nan 0.000 0.467 132 S N -0.027 115.660 115.700 -0.022 0.000 2.593 132 S HA 0.383 4.877 4.470 0.041 0.000 0.217 132 S C 1.657 176.246 174.600 -0.019 0.000 0.966 132 S CA 0.516 58.703 58.200 -0.021 0.000 0.914 132 S CB -0.064 63.119 63.200 -0.028 0.000 0.776 132 S HN 0.685 nan 8.310 nan 0.000 0.523 133 G N -0.273 108.517 108.800 -0.017 0.000 2.141 133 G HA2 -0.047 3.938 3.960 0.041 0.000 0.242 133 G HA3 -0.047 3.938 3.960 0.041 0.000 0.242 133 G C 0.289 175.179 174.900 -0.018 0.000 0.982 133 G CA -0.225 44.870 45.100 -0.009 0.000 0.662 133 G HN 1.162 nan 8.290 nan 0.000 0.527 134 G N -1.215 107.560 108.800 -0.042 0.000 2.511 134 G HA2 0.901 4.886 3.960 0.041 0.000 0.318 134 G HA3 0.901 4.886 3.960 0.041 0.000 0.318 134 G C -0.399 174.425 174.900 -0.127 0.000 1.210 134 G CA -0.169 44.890 45.100 -0.068 0.000 0.969 134 G HN 1.705 nan 8.290 nan 0.000 0.484 135 A N 0.632 123.349 122.820 -0.172 0.000 2.684 135 A HA 0.664 5.008 4.320 0.041 0.000 0.289 135 A C -0.302 177.095 177.584 -0.311 0.000 1.139 135 A CA -0.429 51.405 52.037 -0.337 0.000 0.793 135 A CB 0.818 19.546 19.000 -0.454 0.000 1.334 135 A HN 0.688 nan 8.150 nan 0.000 0.408 136 S N 0.841 116.377 115.700 -0.273 0.000 2.462 136 S HA 0.569 5.063 4.470 0.041 0.000 0.294 136 S C -0.013 174.448 174.600 -0.232 0.000 1.144 136 S CA -0.469 57.591 58.200 -0.234 0.000 1.088 136 S CB 1.445 64.543 63.200 -0.170 0.000 1.009 136 S HN 0.609 nan 8.310 nan 0.000 0.484 137 V N 4.168 123.950 119.914 -0.220 0.000 2.370 137 V HA 0.423 4.567 4.120 0.041 0.000 0.283 137 V C -0.219 175.901 176.094 0.044 0.000 1.023 137 V CA -0.647 61.620 62.300 -0.055 0.000 0.857 137 V CB 1.379 33.218 31.823 0.028 0.000 0.985 137 V HN 0.661 nan 8.190 nan 0.000 0.443 138 V N 3.798 123.795 119.914 0.139 0.000 2.435 138 V HA 0.434 4.579 4.120 0.041 0.000 0.290 138 V C -0.177 176.005 176.094 0.146 0.000 1.030 138 V CA -0.387 61.955 62.300 0.070 0.000 0.881 138 V CB 1.722 33.447 31.823 -0.163 0.000 0.983 138 V HN 0.970 nan 8.190 nan 0.000 0.445 139 c N 5.458 124.105 118.600 0.078 0.000 2.364 139 c HA 0.662 5.257 4.570 0.041 0.000 0.324 139 c C -0.405 173.615 174.090 -0.116 0.000 1.234 139 c CA -0.807 55.510 56.329 -0.020 0.000 1.417 139 c CB 0.400 42.852 42.510 -0.096 0.000 2.101 139 c HN 0.692 nan 8.230 nan 0.000 0.466 140 F N 4.008 124.063 119.950 0.175 0.000 2.404 140 F HA 0.636 5.186 4.527 0.039 0.000 0.339 140 F C 0.014 175.873 175.800 0.100 0.000 1.105 140 F CA -0.909 57.177 58.000 0.144 0.000 1.087 140 F CB 0.914 40.025 39.000 0.185 0.000 1.143 140 F HN 0.189 nan 8.300 nan 0.000 0.491 141 L N 4.569 125.984 121.223 0.320 0.000 2.366 141 L HA 0.408 4.773 4.340 0.041 0.000 0.266 141 L C -0.703 176.413 176.870 0.411 0.000 1.010 141 L CA -0.448 54.549 54.840 0.261 0.000 0.879 141 L CB 0.463 42.609 42.059 0.146 0.000 1.228 141 L HN 0.427 nan 8.230 nan 0.000 0.439 142 N N 1.885 120.769 118.700 0.308 0.000 2.361 142 N HA 0.385 5.149 4.740 0.041 0.000 0.302 142 N C -0.214 175.395 175.510 0.166 0.000 1.074 142 N CA -0.772 52.398 53.050 0.200 0.000 0.850 142 N CB 1.278 39.823 38.487 0.097 0.000 1.228 142 N HN 0.381 nan 8.380 nan 0.000 0.491 143 N N -0.222 118.481 118.700 0.004 0.000 2.727 143 N HA -0.208 4.556 4.740 0.041 0.000 0.251 143 N C -1.214 174.327 175.510 0.053 0.000 1.040 143 N CA 0.622 53.651 53.050 -0.035 0.000 0.712 143 N CB -1.594 36.894 38.487 0.002 0.000 0.912 143 N HN 0.484 nan 8.380 nan 0.000 0.545 144 F N -2.008 117.985 119.950 0.072 0.000 2.509 144 F HA 0.841 5.389 4.527 0.035 0.000 0.334 144 F C -0.094 175.859 175.800 0.256 0.000 1.060 144 F CA -1.383 56.627 58.000 0.017 0.000 0.997 144 F CB 1.151 39.970 39.000 -0.302 0.000 1.271 144 F HN 0.017 nan 8.300 nan 0.000 0.488 145 Y N 1.755 122.309 120.300 0.423 0.000 2.480 145 Y HA 0.451 5.023 4.550 0.037 0.000 0.329 145 Y C -2.938 173.280 175.900 0.531 0.000 1.127 145 Y CA -2.180 56.197 58.100 0.463 0.000 1.037 145 Y CB 2.333 40.953 38.460 0.267 0.000 1.320 145 Y HN 0.492 nan 8.280 nan 0.000 0.446 146 P HA 0.144 nan 4.420 nan 0.000 0.289 146 P C -0.387 176.873 177.300 -0.066 0.000 1.299 146 P CA -0.121 62.514 63.100 -0.774 0.000 0.766 146 P CB 1.062 32.415 31.700 -0.578 0.000 1.226 147 K N -1.095 119.084 120.400 -0.368 0.000 2.296 147 K HA 0.026 4.371 4.320 0.041 0.000 0.200 147 K C -0.084 176.535 176.600 0.032 0.000 1.048 147 K CA 0.689 56.710 56.287 -0.443 0.000 0.966 147 K CB -0.451 31.330 32.500 -1.198 0.000 0.754 147 K HN 0.197 nan 8.250 nan 0.000 0.466 148 D N 1.545 121.921 120.400 -0.041 0.000 2.390 148 D HA 0.276 4.941 4.640 0.041 0.000 0.249 148 D C -0.535 175.790 176.300 0.042 0.000 1.144 148 D CA 0.230 54.212 54.000 -0.030 0.000 0.880 148 D CB 1.231 41.972 40.800 -0.099 0.000 1.182 148 D HN 0.219 nan 8.370 nan 0.000 0.451 149 I N 1.567 122.157 120.570 0.033 0.000 3.004 149 I HA 0.239 4.434 4.170 0.041 0.000 0.305 149 I C -1.567 174.569 176.117 0.031 0.000 1.312 149 I CA -0.700 60.583 61.300 -0.030 0.000 0.992 149 I CB 2.295 40.105 38.000 -0.315 0.000 1.282 149 I HN 0.189 nan 8.210 nan 0.000 0.449 150 N N 5.140 123.835 118.700 -0.008 0.000 2.295 150 N HA 0.518 5.282 4.740 0.041 0.000 0.293 150 N C -2.220 173.277 175.510 -0.020 0.000 1.040 150 N CA -0.334 52.728 53.050 0.020 0.000 0.840 150 N CB 2.752 41.239 38.487 -0.001 0.000 1.468 150 N HN 0.419 nan 8.380 nan 0.000 0.478 151 V N 2.393 122.307 119.914 -0.000 0.000 2.628 151 V HA 0.609 4.754 4.120 0.041 0.000 0.306 151 V C -0.997 175.047 176.094 -0.084 0.000 1.045 151 V CA -0.445 61.799 62.300 -0.093 0.000 0.905 151 V CB 1.810 33.559 31.823 -0.124 0.000 0.997 151 V HN 0.762 nan 8.190 nan 0.000 0.436 152 K N 4.559 124.851 120.400 -0.181 0.000 2.427 152 K HA 0.549 4.893 4.320 0.041 0.000 0.252 152 K C -1.952 174.509 176.600 -0.231 0.000 0.931 152 K CA -0.329 55.895 56.287 -0.105 0.000 0.793 152 K CB 1.586 34.052 32.500 -0.057 0.000 1.211 152 K HN 0.674 nan 8.250 nan 0.000 0.426 153 W N 3.432 124.729 121.300 -0.006 0.000 2.469 153 W HA 0.515 5.198 4.660 0.040 0.000 0.320 153 W C -0.142 176.355 176.519 -0.036 0.000 1.086 153 W CA -0.452 56.888 57.345 -0.009 0.000 1.211 153 W CB 1.488 30.952 29.460 0.007 0.000 1.298 153 W HN 0.183 nan 8.180 nan 0.000 0.525 154 K N 3.870 124.381 120.400 0.185 0.000 2.371 154 K HA 0.637 4.981 4.320 0.041 0.000 0.251 154 K C -1.075 175.509 176.600 -0.026 0.000 0.934 154 K CA -0.950 55.365 56.287 0.047 0.000 0.798 154 K CB 2.426 34.914 32.500 -0.020 0.000 1.204 154 K HN 0.358 nan 8.250 nan 0.000 0.427 155 I N 2.229 122.709 120.570 -0.151 0.000 2.418 155 I HA 0.116 4.311 4.170 0.041 0.000 0.287 155 I C -0.607 175.328 176.117 -0.303 0.000 1.008 155 I CA -0.578 60.494 61.300 -0.380 0.000 1.104 155 I CB 1.756 39.434 38.000 -0.537 0.000 1.264 155 I HN 0.658 nan 8.210 nan 0.000 0.438 156 D N 5.356 125.573 120.400 -0.305 0.000 2.701 156 D HA -0.207 4.458 4.640 0.041 0.000 0.235 156 D C 1.162 177.392 176.300 -0.116 0.000 1.155 156 D CA 1.721 55.617 54.000 -0.174 0.000 0.649 156 D CB -0.860 39.870 40.800 -0.117 0.000 1.050 156 D HN 1.169 nan 8.370 nan 0.000 0.425 157 G N -1.133 107.600 108.800 -0.112 0.000 2.225 157 G HA2 -0.299 3.685 3.960 0.041 0.000 0.254 157 G HA3 -0.299 3.685 3.960 0.041 0.000 0.254 157 G C 0.334 175.198 174.900 -0.060 0.000 0.988 157 G CA 0.649 45.704 45.100 -0.074 0.000 0.625 157 G HN 0.923 nan 8.290 nan 0.000 0.527 158 S N 1.213 116.871 115.700 -0.070 0.000 2.462 158 S HA 0.508 5.002 4.470 0.041 0.000 0.294 158 S C 0.563 175.139 174.600 -0.040 0.000 1.144 158 S CA 0.300 58.469 58.200 -0.051 0.000 1.088 158 S CB 0.649 63.817 63.200 -0.053 0.000 1.009 158 S HN 0.666 nan 8.310 nan 0.000 0.484 159 E N 4.199 124.388 120.200 -0.018 0.000 2.498 159 E HA 0.158 4.533 4.350 0.041 0.000 0.252 159 E C -0.053 176.551 176.600 0.006 0.000 1.025 159 E CA -0.007 56.397 56.400 0.005 0.000 0.938 159 E CB 0.249 29.954 29.700 0.008 0.000 0.947 159 E HN 0.597 nan 8.360 nan 0.000 0.478 160 R N 2.424 122.938 120.500 0.025 0.000 3.062 160 R HA 0.065 4.429 4.340 0.041 0.000 0.279 160 R C -1.284 175.028 176.300 0.021 0.000 1.003 160 R CA -0.142 55.961 56.100 0.004 0.000 0.872 160 R CB 1.057 31.329 30.300 -0.047 0.000 1.280 160 R HN 0.808 nan 8.270 nan 0.000 0.516 161 Q N 0.737 120.532 119.800 -0.008 0.000 2.634 161 Q HA 0.535 4.899 4.340 0.041 0.000 0.417 161 Q C -0.531 175.430 176.000 -0.065 0.000 0.592 161 Q CA -0.936 54.840 55.803 -0.045 0.000 0.952 161 Q CB 1.191 29.905 28.738 -0.039 0.000 1.171 161 Q HN 0.605 nan 8.270 nan 0.000 0.369 162 N N -1.442 117.206 118.700 -0.086 0.000 2.691 162 N HA 0.158 4.923 4.740 0.041 0.000 0.263 162 N C -0.985 174.483 175.510 -0.071 0.000 1.559 162 N CA 0.091 53.106 53.050 -0.058 0.000 1.479 162 N CB 0.277 38.738 38.487 -0.043 0.000 1.936 162 N HN 0.428 nan 8.380 nan 0.000 1.158 163 G N 1.921 110.668 108.800 -0.088 0.000 2.394 163 G HA2 0.460 4.445 3.960 0.041 0.000 0.298 163 G HA3 0.460 4.445 3.960 0.041 0.000 0.298 163 G C -0.667 174.152 174.900 -0.134 0.000 1.087 163 G CA 0.074 45.123 45.100 -0.084 0.000 1.035 163 G HN 0.185 nan 8.290 nan 0.000 0.420 164 V N 3.997 123.853 119.914 -0.096 0.000 2.398 164 V HA 0.421 4.566 4.120 0.041 0.000 0.286 164 V C -0.226 175.850 176.094 -0.030 0.000 1.026 164 V CA -0.822 61.421 62.300 -0.095 0.000 0.868 164 V CB 1.498 33.311 31.823 -0.016 0.000 0.982 164 V HN 0.601 nan 8.190 nan 0.000 0.443 165 L N 5.761 126.959 121.223 -0.041 0.000 2.319 165 L HA 0.648 5.012 4.340 0.041 0.000 0.281 165 L C -0.477 176.353 176.870 -0.067 0.000 1.005 165 L CA 0.085 54.904 54.840 -0.035 0.000 0.828 165 L CB 1.424 43.458 42.059 -0.042 0.000 1.227 165 L HN 0.560 nan 8.230 nan 0.000 0.415 166 N N 2.667 121.288 118.700 -0.131 0.000 2.362 166 N HA 0.580 5.344 4.740 0.041 0.000 0.298 166 N C -1.305 173.851 175.510 -0.590 0.000 1.048 166 N CA -0.383 52.422 53.050 -0.409 0.000 0.858 166 N CB 2.121 40.295 38.487 -0.522 0.000 1.218 166 N HN 0.525 nan 8.380 nan 0.000 0.488 167 S N 1.257 116.540 115.700 -0.695 0.000 2.540 167 S HA 0.674 5.168 4.470 0.041 0.000 0.275 167 S C -1.811 172.534 174.600 -0.425 0.000 1.123 167 S CA -0.720 57.233 58.200 -0.411 0.000 0.907 167 S CB 0.790 63.941 63.200 -0.081 0.000 1.081 167 S HN 0.410 nan 8.310 nan 0.000 0.476 168 W N 3.204 124.586 121.300 0.137 0.000 2.739 168 W HA 0.316 5.014 4.660 0.063 0.000 0.331 168 W C 0.257 176.856 176.519 0.135 0.000 1.049 168 W CA -0.853 56.586 57.345 0.157 0.000 1.234 168 W CB 1.453 31.007 29.460 0.157 0.000 1.404 168 W HN 0.775 nan 8.180 nan 0.000 0.477 169 T N -0.990 113.755 114.554 0.318 0.000 2.868 169 T HA 0.133 4.507 4.350 0.041 0.000 0.292 169 T C 0.200 175.053 174.700 0.254 0.000 1.028 169 T CA -0.528 61.698 62.100 0.211 0.000 1.059 169 T CB 1.399 70.330 68.868 0.105 0.000 0.991 169 T HN 0.188 nan 8.240 nan 0.000 0.531 170 D N 0.778 121.281 120.400 0.170 0.000 2.371 170 D HA 0.082 4.747 4.640 0.041 0.000 0.242 170 D C 0.503 176.819 176.300 0.028 0.000 1.218 170 D CA -0.244 53.854 54.000 0.163 0.000 0.945 170 D CB 0.378 41.238 40.800 0.100 0.000 1.137 170 D HN 0.729 nan 8.370 nan 0.000 0.464 171 Q N 0.810 120.571 119.800 -0.065 0.000 2.283 171 Q HA -0.093 4.272 4.340 0.041 0.000 0.301 171 Q C -0.171 175.660 176.000 -0.281 0.000 1.063 171 Q CA 0.355 55.851 55.803 -0.511 0.000 0.952 171 Q CB 0.490 29.000 28.738 -0.380 0.000 1.166 171 Q HN 0.309 nan 8.270 nan 0.000 0.381 172 D N 1.936 122.143 120.400 -0.322 0.000 2.390 172 D HA -0.036 4.628 4.640 0.041 0.000 0.249 172 D C 0.597 176.817 176.300 -0.134 0.000 1.144 172 D CA 0.336 54.228 54.000 -0.180 0.000 0.880 172 D CB 0.973 41.670 40.800 -0.172 0.000 1.182 172 D HN 0.737 nan 8.370 nan 0.000 0.451 173 S N 3.501 119.149 115.700 -0.087 0.000 2.507 173 S HA -0.133 4.362 4.470 0.041 0.000 0.235 173 S C 1.505 176.069 174.600 -0.060 0.000 0.988 173 S CA 0.534 58.697 58.200 -0.062 0.000 0.944 173 S CB 0.259 63.435 63.200 -0.040 0.000 0.762 173 S HN 0.564 nan 8.310 nan 0.000 0.526 174 K N 1.605 121.964 120.400 -0.069 0.000 2.121 174 K HA -0.027 4.317 4.320 0.041 0.000 0.203 174 K C 0.826 177.385 176.600 -0.068 0.000 1.041 174 K CA 1.464 57.716 56.287 -0.059 0.000 0.969 174 K CB 0.018 32.486 32.500 -0.054 0.000 0.799 174 K HN 0.505 nan 8.250 nan 0.000 0.456 175 D N -1.356 118.992 120.400 -0.086 0.000 2.500 175 D HA 0.101 4.766 4.640 0.041 0.000 0.217 175 D C -0.192 176.033 176.300 -0.124 0.000 1.159 175 D CA 0.028 53.974 54.000 -0.090 0.000 0.828 175 D CB 0.750 41.507 40.800 -0.071 0.000 1.039 175 D HN 0.075 nan 8.370 nan 0.000 0.512 176 S N -0.827 114.781 115.700 -0.152 0.000 3.382 176 S HA -0.192 4.302 4.470 0.041 0.000 0.293 176 S C 0.698 175.159 174.600 -0.231 0.000 1.262 176 S CA 1.148 59.230 58.200 -0.196 0.000 0.969 176 S CB -2.559 60.534 63.200 -0.177 0.000 1.136 176 S HN 0.850 nan 8.310 nan 0.000 0.635 177 T N -1.224 113.198 114.554 -0.221 0.000 2.810 177 T HA 0.709 5.083 4.350 0.041 0.000 0.277 177 T C -0.190 174.200 174.700 -0.516 0.000 0.973 177 T CA -0.467 61.523 62.100 -0.182 0.000 0.949 177 T CB 0.761 69.570 68.868 -0.099 0.000 1.075 177 T HN 0.198 nan 8.240 nan 0.000 0.537 178 Y N -1.023 119.068 120.300 -0.349 0.000 2.562 178 Y HA 0.658 5.229 4.550 0.036 0.000 0.343 178 Y C 0.381 175.736 175.900 -0.909 0.000 1.025 178 Y CA -0.858 56.919 58.100 -0.539 0.000 1.082 178 Y CB 2.691 40.830 38.460 -0.535 0.000 1.264 178 Y HN 0.797 nan 8.280 nan 0.000 0.478 179 S N 2.194 117.733 115.700 -0.268 0.000 2.595 179 S HA 0.708 5.203 4.470 0.041 0.000 0.281 179 S C -1.417 173.345 174.600 0.270 0.000 1.117 179 S CA -0.926 57.248 58.200 -0.043 0.000 0.873 179 S CB 2.170 65.376 63.200 0.009 0.000 1.108 179 S HN 0.649 nan 8.310 nan 0.000 0.477 180 M N 1.875 121.699 119.600 0.373 0.000 2.433 180 M HA 0.587 5.092 4.480 0.041 0.000 0.290 180 M C -1.539 174.858 176.300 0.161 0.000 1.173 180 M CA -0.313 55.102 55.300 0.192 0.000 0.905 180 M CB 2.106 34.841 32.600 0.226 0.000 1.692 180 M HN 0.641 nan 8.290 nan 0.000 0.462 181 S N 1.996 117.712 115.700 0.025 0.000 2.473 181 S HA 0.700 5.194 4.470 0.041 0.000 0.307 181 S C -1.390 173.166 174.600 -0.073 0.000 1.094 181 S CA -0.423 57.824 58.200 0.078 0.000 1.070 181 S CB 1.665 64.982 63.200 0.194 0.000 1.019 181 S HN 0.707 nan 8.310 nan 0.000 0.480 182 S N 3.127 118.826 115.700 -0.002 0.000 2.647 182 S HA 0.672 5.167 4.470 0.041 0.000 0.300 182 S C -1.107 173.634 174.600 0.236 0.000 1.129 182 S CA -0.407 57.862 58.200 0.115 0.000 1.029 182 S CB 1.216 64.555 63.200 0.231 0.000 1.007 182 S HN 0.738 nan 8.310 nan 0.000 0.484 183 T N 4.994 119.601 114.554 0.088 0.000 2.812 183 T HA 0.478 4.852 4.350 0.041 0.000 0.282 183 T C -0.974 173.576 174.700 -0.250 0.000 0.990 183 T CA -0.421 61.651 62.100 -0.047 0.000 0.960 183 T CB 1.123 69.939 68.868 -0.088 0.000 0.948 183 T HN 0.542 nan 8.240 nan 0.000 0.438 184 L N 3.792 124.676 121.223 -0.565 0.000 2.272 184 L HA 0.640 5.004 4.340 0.041 0.000 0.289 184 L C -0.413 176.214 176.870 -0.405 0.000 1.032 184 L CA 0.214 54.610 54.840 -0.740 0.000 0.810 184 L CB 1.173 42.372 42.059 -1.433 0.000 1.205 184 L HN 0.569 nan 8.230 nan 0.000 0.422 185 T N 6.606 121.001 114.554 -0.265 0.000 2.786 185 T HA 0.627 5.001 4.350 0.041 0.000 0.283 185 T C -0.304 174.325 174.700 -0.119 0.000 0.992 185 T CA -0.292 61.701 62.100 -0.178 0.000 0.954 185 T CB 0.743 69.532 68.868 -0.131 0.000 0.934 185 T HN 0.458 nan 8.240 nan 0.000 0.440 186 L N 2.091 123.258 121.223 -0.092 0.000 2.279 186 L HA 0.655 5.020 4.340 0.041 0.000 0.262 186 L C 1.029 177.894 176.870 -0.009 0.000 1.019 186 L CA -1.308 53.525 54.840 -0.012 0.000 0.823 186 L CB 1.833 43.939 42.059 0.079 0.000 1.358 186 L HN 0.625 nan 8.230 nan 0.000 0.432 187 T N -3.055 111.517 114.554 0.031 0.000 2.860 187 T HA 0.094 4.468 4.350 0.041 0.000 0.299 187 T C 0.860 175.602 174.700 0.070 0.000 1.045 187 T CA -0.481 61.638 62.100 0.031 0.000 1.071 187 T CB 1.218 70.108 68.868 0.037 0.000 0.985 187 T HN 0.709 nan 8.240 nan 0.000 0.537 188 K N 0.643 121.075 120.400 0.054 0.000 2.063 188 K HA -0.211 4.134 4.320 0.041 0.000 0.208 188 K C 1.449 178.139 176.600 0.150 0.000 1.048 188 K CA 1.973 58.327 56.287 0.110 0.000 0.928 188 K CB -0.328 32.213 32.500 0.067 0.000 0.713 188 K HN 0.645 nan 8.250 nan 0.000 0.442 189 D N 0.544 120.999 120.400 0.091 0.000 2.104 189 D HA -0.186 4.478 4.640 0.041 0.000 0.194 189 D C 1.872 178.222 176.300 0.083 0.000 0.994 189 D CA 1.356 55.398 54.000 0.069 0.000 0.830 189 D CB -0.147 40.678 40.800 0.042 0.000 0.959 189 D HN 0.327 nan 8.370 nan 0.000 0.452 190 E N -0.428 119.842 120.200 0.117 0.000 2.072 190 E HA -0.179 4.196 4.350 0.041 0.000 0.190 190 E C 1.993 178.754 176.600 0.269 0.000 0.982 190 E CA 0.620 57.114 56.400 0.158 0.000 0.803 190 E CB -0.504 29.300 29.700 0.173 0.000 0.755 190 E HN 0.329 nan 8.360 nan 0.000 0.453 191 Y N 1.577 121.971 120.300 0.157 0.000 2.193 191 Y HA -0.197 4.378 4.550 0.041 0.000 0.285 191 Y C 1.484 177.523 175.900 0.232 0.000 1.166 191 Y CA 2.210 60.436 58.100 0.210 0.000 1.181 191 Y CB -0.095 38.393 38.460 0.047 0.000 0.976 191 Y HN 0.147 nan 8.280 nan 0.000 0.520 192 E N -0.535 119.687 120.200 0.037 0.000 2.502 192 E HA -0.037 4.338 4.350 0.041 0.000 0.194 192 E C 1.735 178.261 176.600 -0.124 0.000 1.062 192 E CA 0.045 56.394 56.400 -0.084 0.000 0.867 192 E CB 0.026 29.723 29.700 -0.004 0.000 0.888 192 E HN 0.494 nan 8.360 nan 0.000 0.510 193 R N 0.283 120.665 120.500 -0.197 0.000 2.310 193 R HA 0.089 4.454 4.340 0.041 0.000 0.202 193 R C 0.264 176.146 176.300 -0.696 0.000 0.933 193 R CA 0.417 56.252 56.100 -0.442 0.000 1.054 193 R CB 0.278 30.263 30.300 -0.525 0.000 0.985 193 R HN 0.168 nan 8.270 nan 0.000 0.489 194 H N -1.939 117.102 119.070 -0.049 0.000 2.946 194 H HA 0.162 4.743 4.556 0.041 0.000 0.365 194 H C -0.131 175.124 175.328 -0.122 0.000 1.197 194 H CA -0.748 55.227 56.048 -0.122 0.000 1.131 194 H CB 1.691 31.320 29.762 -0.221 0.000 1.849 194 H HN -0.097 nan 8.280 nan 0.000 0.555 195 N N 0.149 118.817 118.700 -0.053 0.000 2.607 195 N HA -0.058 4.707 4.740 0.041 0.000 0.207 195 N C 0.036 175.489 175.510 -0.095 0.000 1.040 195 N CA 0.218 53.244 53.050 -0.040 0.000 0.947 195 N CB 0.735 39.200 38.487 -0.038 0.000 1.293 195 N HN 0.298 nan 8.380 nan 0.000 0.446 196 S N -0.028 115.518 115.700 -0.258 0.000 2.475 196 S HA 0.363 4.858 4.470 0.041 0.000 0.281 196 S C -1.559 172.704 174.600 -0.560 0.000 1.198 196 S CA -0.476 57.550 58.200 -0.290 0.000 1.063 196 S CB 0.067 63.152 63.200 -0.192 0.000 0.972 196 S HN 0.222 nan 8.310 nan 0.000 0.486 197 Y N 2.488 122.519 120.300 -0.448 0.000 2.350 197 Y HA 0.440 5.014 4.550 0.040 0.000 0.338 197 Y C 0.501 176.263 175.900 -0.229 0.000 0.961 197 Y CA -0.619 57.275 58.100 -0.344 0.000 1.100 197 Y CB 2.281 40.432 38.460 -0.515 0.000 1.179 197 Y HN 0.460 nan 8.280 nan 0.000 0.454 198 T N 3.033 117.639 114.554 0.086 0.000 2.881 198 T HA 0.446 4.820 4.350 0.041 0.000 0.290 198 T C -1.042 173.582 174.700 -0.126 0.000 1.000 198 T CA -0.694 61.400 62.100 -0.012 0.000 0.978 198 T CB 0.488 69.319 68.868 -0.062 0.000 0.997 198 T HN 0.762 nan 8.240 nan 0.000 0.443 199 c N 2.502 120.899 118.600 -0.338 0.000 2.379 199 c HA 0.793 5.388 4.570 0.041 0.000 0.323 199 c C -0.311 173.546 174.090 -0.388 0.000 1.262 199 c CA -0.831 55.078 56.329 -0.700 0.000 1.581 199 c CB 0.230 42.018 42.510 -1.203 0.000 2.221 199 c HN 0.894 nan 8.230 nan 0.000 0.497 200 E N 2.136 122.122 120.200 -0.357 0.000 2.155 200 E HA 0.578 4.952 4.350 0.041 0.000 0.264 200 E C -0.520 175.965 176.600 -0.192 0.000 0.886 200 E CA -0.251 56.024 56.400 -0.210 0.000 0.752 200 E CB 2.068 31.681 29.700 -0.146 0.000 1.133 200 E HN 0.956 nan 8.360 nan 0.000 0.414 201 A N 2.940 125.670 122.820 -0.150 0.000 2.276 201 A HA 0.497 4.842 4.320 0.041 0.000 0.316 201 A C -0.222 177.311 177.584 -0.086 0.000 1.229 201 A CA -0.438 51.520 52.037 -0.131 0.000 0.851 201 A CB 0.855 19.773 19.000 -0.138 0.000 1.165 201 A HN 0.463 nan 8.150 nan 0.000 0.513 202 T N 3.286 117.797 114.554 -0.071 0.000 2.779 202 T HA 0.558 4.932 4.350 0.041 0.000 0.280 202 T C -0.664 174.032 174.700 -0.007 0.000 0.987 202 T CA -0.112 61.965 62.100 -0.038 0.000 0.966 202 T CB 0.418 69.261 68.868 -0.041 0.000 0.933 202 T HN 0.734 nan 8.240 nan 0.000 0.442 203 H N 1.997 120.998 119.070 -0.115 0.000 3.012 203 H HA 0.231 4.810 4.556 0.038 0.000 0.367 203 H C 0.378 175.667 175.328 -0.065 0.000 1.211 203 H CA -0.784 55.188 56.048 -0.126 0.000 1.139 203 H CB 1.800 31.457 29.762 -0.175 0.000 1.838 203 H HN 0.552 nan 8.280 nan 0.000 0.550 204 K N 0.418 120.458 120.400 -0.599 0.000 2.442 204 K HA -0.087 4.258 4.320 0.041 0.000 0.198 204 K C 1.278 177.789 176.600 -0.149 0.000 1.044 204 K CA 1.952 58.047 56.287 -0.319 0.000 0.948 204 K CB -0.323 31.976 32.500 -0.335 0.000 0.762 204 K HN 0.490 nan 8.250 nan 0.000 0.472 205 T N -2.277 112.254 114.554 -0.039 0.000 3.072 205 T HA -0.030 4.345 4.350 0.041 0.000 0.266 205 T C 0.605 175.348 174.700 0.072 0.000 1.127 205 T CA 0.255 62.423 62.100 0.113 0.000 1.107 205 T CB -0.487 68.553 68.868 0.287 0.000 0.910 205 T HN 0.339 nan 8.240 nan 0.000 0.513 206 S N 0.013 115.739 115.700 0.043 0.000 2.533 206 S HA 0.449 4.944 4.470 0.041 0.000 0.271 206 S C 0.705 175.306 174.600 0.001 0.000 1.143 206 S CA -0.245 57.970 58.200 0.025 0.000 0.891 206 S CB 1.589 64.808 63.200 0.033 0.000 1.105 206 S HN 0.244 nan 8.310 nan 0.000 0.468 207 T N -0.740 113.812 114.554 -0.003 0.000 2.995 207 T HA 0.107 4.482 4.350 0.041 0.000 0.269 207 T C 0.924 175.617 174.700 -0.012 0.000 1.091 207 T CA 0.855 62.948 62.100 -0.011 0.000 1.128 207 T CB -0.682 68.180 68.868 -0.010 0.000 0.891 207 T HN 1.082 nan 8.240 nan 0.000 0.492 208 S N 1.989 117.685 115.700 -0.007 0.000 2.462 208 S HA 0.639 5.134 4.470 0.041 0.000 0.294 208 S C -3.050 171.542 174.600 -0.013 0.000 1.144 208 S CA -1.775 56.419 58.200 -0.011 0.000 1.088 208 S CB 1.325 64.520 63.200 -0.008 0.000 1.009 208 S HN 0.052 nan 8.310 nan 0.000 0.484 209 P HA 0.276 nan 4.420 nan 0.000 0.272 209 P C -0.622 176.658 177.300 -0.034 0.000 1.223 209 P CA -0.443 62.638 63.100 -0.033 0.000 0.784 209 P CB 0.282 31.954 31.700 -0.047 0.000 0.923 210 I N 1.599 122.144 120.570 -0.041 0.000 2.396 210 I HA 0.120 4.315 4.170 0.041 0.000 0.289 210 I C -0.117 175.961 176.117 -0.066 0.000 1.056 210 I CA -0.342 60.932 61.300 -0.043 0.000 1.365 210 I CB 0.563 38.539 38.000 -0.039 0.000 1.407 210 I HN -0.041 nan 8.210 nan 0.000 0.509 211 V N 7.544 127.424 119.914 -0.056 0.000 2.357 211 V HA 0.379 4.523 4.120 0.041 0.000 0.284 211 V C 0.014 176.073 176.094 -0.057 0.000 1.018 211 V CA -0.783 61.476 62.300 -0.069 0.000 0.841 211 V CB 1.399 33.190 31.823 -0.054 0.000 0.991 211 V HN 0.549 nan 8.190 nan 0.000 0.437 212 K N 3.148 123.504 120.400 -0.073 0.000 2.323 212 K HA 0.762 5.107 4.320 0.041 0.000 0.259 212 K C -0.783 175.808 176.600 -0.016 0.000 0.947 212 K CA -0.326 55.936 56.287 -0.041 0.000 0.819 212 K CB 2.255 34.724 32.500 -0.052 0.000 1.109 212 K HN 0.678 nan 8.250 nan 0.000 0.429 213 S N 1.848 117.567 115.700 0.032 0.000 2.627 213 S HA 0.762 5.256 4.470 0.041 0.000 0.283 213 S C -1.012 173.687 174.600 0.165 0.000 1.127 213 S CA -0.908 57.315 58.200 0.038 0.000 0.863 213 S CB 1.141 64.327 63.200 -0.023 0.000 1.121 213 S HN 0.523 nan 8.310 nan 0.000 0.479 214 F N -0.727 119.293 119.950 0.116 0.000 2.626 214 F HA 0.740 5.291 4.527 0.040 0.000 0.311 214 F C -1.209 174.684 175.800 0.155 0.000 1.088 214 F CA -1.056 57.010 58.000 0.111 0.000 0.949 214 F CB 0.980 40.045 39.000 0.108 0.000 1.322 214 F HN 0.286 nan 8.300 nan 0.000 0.461 215 N N 1.851 120.708 118.700 0.261 0.000 2.425 215 N HA 0.270 5.035 4.740 0.041 0.000 0.268 215 N C -0.804 174.921 175.510 0.358 0.000 0.991 215 N CA -0.670 52.487 53.050 0.177 0.000 0.931 215 N CB 1.715 40.263 38.487 0.102 0.000 1.130 215 N HN 0.732 nan 8.380 nan 0.000 0.493 216 R N 1.642 122.350 120.500 0.347 0.000 2.504 216 R HA 0.197 4.562 4.340 0.041 0.000 0.291 216 R C 0.058 176.473 176.300 0.192 0.000 0.974 216 R CA 0.823 57.126 56.100 0.337 0.000 1.077 216 R CB -0.674 29.688 30.300 0.102 0.000 0.926 216 R HN 0.870 nan 8.270 nan 0.000 0.407 217 N N 0.000 118.810 118.700 0.183 0.000 1.763 217 N HA 0.000 4.764 4.740 0.041 0.000 0.220 217 N CA 0.000 53.119 53.050 0.115 0.000 0.885 217 N CB 0.000 38.548 38.487 0.102 0.000 1.341 217 N HN 0.000 nan 8.380 nan 0.000 0.667