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 1e9e_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARRGALIVLE GVDRAGKSTQ SRKLVEALCA AGHRAELLRF PERSTEIGKL DATA SEQUENCE LSSYLQKKSD VEDHSVHLLF SANRWEQVPL IKEKLSQGVT LVVDRYAFSG DATA SEQUENCE VAYTGAKENF SLDWCKQPDV GLPKPDLVLF LQLQLADAAK RGAFGHERYE DATA SEQUENCE NGAFQERALR CFHQLMKDTT LNWKMVDASK SIEAVHEDIR VLSEDAIATA DATA SEQUENCE TEKPLKELWK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.588 177.584 0.007 0.000 1.274 3 A CA 0.000 52.041 52.037 0.006 0.000 0.836 3 A CB 0.000 19.004 19.000 0.006 0.000 0.831 4 R N 1.523 122.028 120.500 0.008 0.000 2.351 4 R HA 0.305 4.645 4.340 -0.001 0.000 0.318 4 R C 0.717 177.022 176.300 0.008 0.000 1.055 4 R CA -0.183 55.922 56.100 0.008 0.000 0.968 4 R CB 0.495 30.802 30.300 0.012 0.000 0.974 4 R HN 0.780 nan 8.270 nan 0.000 0.439 5 R N 1.439 121.941 120.500 0.003 0.000 2.615 5 R HA 0.321 4.661 4.340 -0.001 0.000 0.270 5 R C 0.280 176.578 176.300 -0.004 0.000 1.081 5 R CA -0.472 55.628 56.100 -0.001 0.000 1.154 5 R CB 0.506 30.803 30.300 -0.005 0.000 1.063 5 R HN 0.544 nan 8.270 nan 0.000 0.519 6 G N -0.026 108.768 108.800 -0.009 0.000 2.599 6 G HA2 0.442 4.402 3.960 -0.001 0.000 0.264 6 G HA3 0.442 4.402 3.960 -0.001 0.000 0.264 6 G C -0.769 174.108 174.900 -0.038 0.000 1.200 6 G CA -0.546 44.542 45.100 -0.020 0.000 0.896 6 G HN 0.815 nan 8.290 nan 0.000 0.536 7 A N -0.609 122.176 122.820 -0.058 0.000 2.295 7 A HA 0.637 4.957 4.320 -0.001 0.000 0.318 7 A C -0.686 176.843 177.584 -0.091 0.000 1.134 7 A CA -0.522 51.470 52.037 -0.075 0.000 0.827 7 A CB 1.392 20.338 19.000 -0.090 0.000 1.136 7 A HN 0.943 nan 8.150 nan 0.000 0.493 8 L N 2.514 123.672 121.223 -0.108 0.000 2.276 8 L HA 0.617 4.957 4.340 -0.001 0.000 0.286 8 L C -1.008 175.760 176.870 -0.169 0.000 1.024 8 L CA 0.005 54.758 54.840 -0.146 0.000 0.826 8 L CB 0.308 42.265 42.059 -0.169 0.000 1.211 8 L HN 0.535 nan 8.230 nan 0.000 0.422 9 I N 5.650 126.125 120.570 -0.159 0.000 2.406 9 I HA 0.461 4.630 4.170 -0.001 0.000 0.290 9 I C -0.733 175.292 176.117 -0.153 0.000 0.999 9 I CA -0.823 60.387 61.300 -0.150 0.000 1.124 9 I CB 1.956 39.885 38.000 -0.119 0.000 1.289 9 I HN 0.239 nan 8.210 nan 0.000 0.441 10 V N 7.188 127.006 119.914 -0.160 0.000 2.555 10 V HA 0.444 4.563 4.120 -0.001 0.000 0.302 10 V C -0.372 175.684 176.094 -0.064 0.000 1.038 10 V CA -0.652 61.585 62.300 -0.106 0.000 0.887 10 V CB 2.167 33.944 31.823 -0.076 0.000 0.991 10 V HN 0.384 nan 8.190 nan 0.000 0.434 11 L N 4.898 126.122 121.223 0.001 0.000 2.296 11 L HA 0.628 4.967 4.340 -0.001 0.000 0.286 11 L C 0.143 177.059 176.870 0.076 0.000 1.023 11 L CA 0.202 55.047 54.840 0.008 0.000 0.812 11 L CB 1.388 43.446 42.059 -0.003 0.000 1.223 11 L HN 0.568 nan 8.230 nan 0.000 0.421 12 E N 1.432 121.669 120.200 0.061 0.000 2.378 12 E HA 0.909 5.258 4.350 -0.001 0.000 0.265 12 E C -0.453 176.020 176.600 -0.211 0.000 0.932 12 E CA -0.739 55.734 56.400 0.121 0.000 0.795 12 E CB 2.548 32.455 29.700 0.346 0.000 1.296 12 E HN 0.639 nan 8.360 nan 0.000 0.438 13 G N -0.612 107.986 108.800 -0.337 0.000 2.353 13 G HA2 0.207 4.166 3.960 -0.001 0.000 0.308 13 G HA3 0.207 4.166 3.960 -0.001 0.000 0.308 13 G C -0.369 174.504 174.900 -0.045 0.000 1.418 13 G CA -0.377 44.332 45.100 -0.651 0.000 0.966 13 G HN 0.439 nan 8.290 nan 0.000 0.638 14 V N -1.287 118.651 119.914 0.040 0.000 3.611 14 V HA 0.604 4.723 4.120 -0.001 0.000 0.296 14 V C 0.877 177.130 176.094 0.265 0.000 1.091 14 V CA 0.503 63.004 62.300 0.336 0.000 1.103 14 V CB 0.879 32.859 31.823 0.263 0.000 1.157 14 V HN 1.099 nan 8.190 nan 0.000 0.471 15 D N 0.101 120.707 120.400 0.342 0.000 2.455 15 D HA 0.168 4.807 4.640 -0.001 0.000 0.241 15 D C 0.868 177.244 176.300 0.127 0.000 1.138 15 D CA 0.662 54.809 54.000 0.246 0.000 0.877 15 D CB 0.100 41.108 40.800 0.348 0.000 1.187 15 D HN 0.734 nan 8.370 nan 0.000 0.451 16 R N 1.584 122.123 120.500 0.066 0.000 3.936 16 R HA -0.231 4.109 4.340 -0.001 0.000 0.366 16 R C 0.961 177.253 176.300 -0.014 0.000 1.158 16 R CA 0.629 56.732 56.100 0.004 0.000 0.969 16 R CB -2.057 28.215 30.300 -0.047 0.000 1.504 16 R HN 0.482 nan 8.270 nan 0.000 0.538 17 A N 0.236 123.048 122.820 -0.013 0.000 2.119 17 A HA 0.306 4.626 4.320 -0.001 0.000 0.217 17 A C 1.724 179.271 177.584 -0.062 0.000 1.153 17 A CA 1.628 53.627 52.037 -0.063 0.000 0.692 17 A CB 0.102 19.021 19.000 -0.135 0.000 0.799 17 A HN 1.000 nan 8.150 nan 0.000 0.458 18 G N -1.031 107.747 108.800 -0.037 0.000 2.148 18 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.203 18 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.203 18 G C 0.830 175.715 174.900 -0.024 0.000 0.993 18 G CA 0.534 45.616 45.100 -0.030 0.000 0.661 18 G HN 0.463 nan 8.290 nan 0.000 0.518 19 K N 0.635 121.022 120.400 -0.021 0.000 2.009 19 K HA -0.078 4.241 4.320 -0.001 0.000 0.210 19 K C 2.620 179.219 176.600 -0.002 0.000 1.049 19 K CA 1.856 58.137 56.287 -0.010 0.000 0.929 19 K CB -0.281 32.228 32.500 0.014 0.000 0.714 19 K HN 0.339 nan 8.250 nan 0.000 0.440 20 S N 0.456 116.157 115.700 0.002 0.000 2.383 20 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 20 S C 2.069 176.661 174.600 -0.013 0.000 1.026 20 S CA 1.597 59.795 58.200 -0.004 0.000 0.981 20 S CB -0.334 62.866 63.200 -0.001 0.000 0.818 20 S HN 0.333 nan 8.310 nan 0.000 0.472 21 T N 2.348 116.893 114.554 -0.016 0.000 2.708 21 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 21 T C 1.946 176.631 174.700 -0.025 0.000 1.037 21 T CA 1.094 63.179 62.100 -0.025 0.000 1.146 21 T CB -0.270 68.583 68.868 -0.025 0.000 0.865 21 T HN 0.285 nan 8.240 nan 0.000 0.435 22 Q N 1.032 120.828 119.800 -0.007 0.000 2.172 22 Q HA -0.037 4.303 4.340 -0.001 0.000 0.200 22 Q C 2.789 178.802 176.000 0.022 0.000 0.964 22 Q CA 1.483 57.298 55.803 0.021 0.000 0.855 22 Q CB -0.624 28.129 28.738 0.025 0.000 0.918 22 Q HN 0.710 nan 8.270 nan 0.000 0.444 23 S N 0.584 116.285 115.700 0.001 0.000 2.368 23 S HA -0.107 4.363 4.470 -0.001 0.000 0.224 23 S C 1.967 176.560 174.600 -0.011 0.000 1.029 23 S CA 0.663 58.860 58.200 -0.005 0.000 0.988 23 S CB -0.237 62.955 63.200 -0.013 0.000 0.838 23 S HN 0.264 nan 8.310 nan 0.000 0.462 24 R N 1.489 121.975 120.500 -0.023 0.000 2.073 24 R HA 0.044 4.384 4.340 -0.001 0.000 0.234 24 R C 2.615 178.889 176.300 -0.044 0.000 1.134 24 R CA 1.603 57.683 56.100 -0.033 0.000 0.952 24 R CB -0.299 29.977 30.300 -0.040 0.000 0.850 24 R HN 0.468 nan 8.270 nan 0.000 0.433 25 K N 0.438 120.795 120.400 -0.071 0.000 2.097 25 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 25 K C 2.063 178.643 176.600 -0.033 0.000 1.049 25 K CA 0.924 57.113 56.287 -0.164 0.000 0.933 25 K CB -0.202 32.086 32.500 -0.352 0.000 0.717 25 K HN 0.033 nan 8.250 nan 0.000 0.442 26 L N 0.970 122.246 121.223 0.089 0.000 2.017 26 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 26 L C 1.996 178.909 176.870 0.071 0.000 1.073 26 L CA 1.482 56.412 54.840 0.150 0.000 0.745 26 L CB -0.351 41.752 42.059 0.073 0.000 0.894 26 L HN -0.120 nan 8.230 nan 0.000 0.432 27 V N -0.010 119.918 119.914 0.022 0.000 2.343 27 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 27 V C 2.607 178.714 176.094 0.021 0.000 1.051 27 V CA 2.027 64.332 62.300 0.009 0.000 1.036 27 V CB -0.707 31.110 31.823 -0.010 0.000 0.654 27 V HN 0.633 nan 8.190 nan 0.000 0.451 28 E N 0.313 120.519 120.200 0.010 0.000 2.051 28 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 28 E C 2.222 178.845 176.600 0.038 0.000 0.991 28 E CA 1.518 57.922 56.400 0.006 0.000 0.799 28 E CB -0.235 29.446 29.700 -0.032 0.000 0.748 28 E HN 0.560 nan 8.360 nan 0.000 0.449 29 A N 0.950 123.817 122.820 0.078 0.000 1.898 29 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 29 A C 2.219 179.878 177.584 0.125 0.000 1.181 29 A CA 1.026 53.142 52.037 0.132 0.000 0.620 29 A CB -0.575 18.594 19.000 0.282 0.000 0.819 29 A HN 0.306 nan 8.150 nan 0.000 0.442 30 L N -0.893 120.400 121.223 0.117 0.000 2.056 30 L HA -0.232 4.108 4.340 -0.001 0.000 0.207 30 L C 2.688 179.674 176.870 0.193 0.000 1.078 30 L CA 1.253 56.199 54.840 0.177 0.000 0.749 30 L CB -0.705 41.376 42.059 0.036 0.000 0.901 30 L HN 0.466 nan 8.230 nan 0.000 0.433 31 C N -0.176 119.187 119.300 0.104 0.000 2.422 31 C HA -0.102 4.358 4.460 -0.001 0.000 0.279 31 C C 3.052 178.071 174.990 0.048 0.000 1.305 31 C CA 0.692 59.752 59.018 0.071 0.000 1.757 31 C CB -1.025 26.739 27.740 0.039 0.000 1.962 31 C HN 0.598 nan 8.230 nan 0.000 0.499 32 A N -0.095 122.754 122.820 0.049 0.000 2.119 32 A HA 0.289 4.609 4.320 -0.001 0.000 0.217 32 A C 1.991 179.587 177.584 0.021 0.000 1.153 32 A CA 1.500 53.554 52.037 0.030 0.000 0.692 32 A CB -0.378 18.641 19.000 0.032 0.000 0.799 32 A HN 0.574 nan 8.150 nan 0.000 0.458 33 A N -1.678 121.164 122.820 0.038 0.000 2.415 33 A HA 0.465 4.784 4.320 -0.001 0.000 0.248 33 A C 1.547 179.050 177.584 -0.136 0.000 1.299 33 A CA 0.898 52.926 52.037 -0.014 0.000 0.899 33 A CB -0.924 18.103 19.000 0.045 0.000 0.997 33 A HN 1.722 nan 8.150 nan 0.000 0.506 34 G N -0.863 107.882 108.800 -0.092 0.000 2.176 34 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.253 34 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.253 34 G C 0.156 174.967 174.900 -0.149 0.000 0.979 34 G CA 0.270 45.292 45.100 -0.129 0.000 0.641 34 G HN 0.674 nan 8.290 nan 0.000 0.530 35 H N 0.309 119.377 119.070 -0.004 0.000 2.551 35 H HA 0.418 4.974 4.556 -0.000 0.000 0.358 35 H C 0.707 176.031 175.328 -0.007 0.000 1.151 35 H CA -0.106 55.939 56.048 -0.006 0.000 1.374 35 H CB 0.634 30.392 29.762 -0.008 0.000 1.473 35 H HN 0.226 nan 8.280 nan 0.000 0.574 36 R N 1.134 121.713 120.500 0.131 0.000 2.205 36 R HA 0.526 4.866 4.340 -0.001 0.000 0.342 36 R C -0.629 175.702 176.300 0.052 0.000 1.058 36 R CA -0.438 55.701 56.100 0.066 0.000 0.904 36 R CB 0.747 31.071 30.300 0.040 0.000 1.089 36 R HN 0.541 nan 8.270 nan 0.000 0.471 37 A N 3.245 126.087 122.820 0.037 0.000 2.414 37 A HA 0.533 4.852 4.320 -0.001 0.000 0.306 37 A C -0.860 176.721 177.584 -0.004 0.000 1.054 37 A CA -0.773 51.266 52.037 0.004 0.000 0.724 37 A CB 1.572 20.569 19.000 -0.005 0.000 1.267 37 A HN 0.663 nan 8.150 nan 0.000 0.418 38 E N 0.284 120.473 120.200 -0.019 0.000 2.369 38 E HA 0.508 4.858 4.350 -0.001 0.000 0.270 38 E C -1.646 174.932 176.600 -0.036 0.000 0.909 38 E CA -0.938 55.448 56.400 -0.023 0.000 0.775 38 E CB 2.609 32.296 29.700 -0.022 0.000 1.270 38 E HN 0.487 nan 8.360 nan 0.000 0.445 39 L N 2.357 123.556 121.223 -0.041 0.000 2.309 39 L HA 0.466 4.806 4.340 -0.001 0.000 0.282 39 L C -1.694 175.129 176.870 -0.079 0.000 1.036 39 L CA -0.324 54.483 54.840 -0.054 0.000 0.806 39 L CB 0.687 42.717 42.059 -0.048 0.000 1.220 39 L HN 0.397 nan 8.230 nan 0.000 0.429 40 L N 4.942 126.103 121.223 -0.103 0.000 2.327 40 L HA 0.809 5.148 4.340 -0.001 0.000 0.258 40 L C -0.644 176.085 176.870 -0.235 0.000 1.024 40 L CA -0.549 54.180 54.840 -0.185 0.000 0.825 40 L CB 1.826 43.769 42.059 -0.193 0.000 1.386 40 L HN 0.716 nan 8.230 nan 0.000 0.417 41 R N 0.344 120.590 120.500 -0.423 0.000 2.739 41 R HA 0.648 4.988 4.340 -0.001 0.000 0.271 41 R C -2.219 173.656 176.300 -0.709 0.000 1.010 41 R CA -0.487 55.405 56.100 -0.348 0.000 0.897 41 R CB 1.140 31.349 30.300 -0.152 0.000 1.236 41 R HN 0.304 nan 8.270 nan 0.000 0.466 42 F N 1.429 121.437 119.950 0.096 0.000 2.556 42 F HA 0.532 5.059 4.527 -0.000 0.000 0.314 42 F C -2.013 173.865 175.800 0.129 0.000 1.106 42 F CA -2.143 55.927 58.000 0.117 0.000 0.911 42 F CB 2.382 41.456 39.000 0.123 0.000 1.190 42 F HN 0.349 nan 8.300 nan 0.000 0.448 43 P HA 0.061 nan 4.420 nan 0.000 0.271 43 P C -0.690 176.706 177.300 0.160 0.000 1.218 43 P CA -0.234 63.096 63.100 0.384 0.000 0.780 43 P CB 1.171 33.102 31.700 0.384 0.000 0.901 44 E N 2.442 122.723 120.200 0.136 0.000 1.941 44 E HA 0.080 4.430 4.350 -0.001 0.000 0.275 44 E C 0.664 177.285 176.600 0.035 0.000 1.113 44 E CA -0.052 56.340 56.400 -0.014 0.000 0.878 44 E CB -0.195 29.476 29.700 -0.049 0.000 1.070 44 E HN 0.190 nan 8.360 nan 0.000 0.399 45 R N 2.012 122.523 120.500 0.018 0.000 2.323 45 R HA -0.014 4.326 4.340 -0.001 0.000 0.198 45 R C 1.499 177.803 176.300 0.006 0.000 0.988 45 R CA 0.891 57.002 56.100 0.018 0.000 1.041 45 R CB 0.071 30.381 30.300 0.016 0.000 0.926 45 R HN 0.502 nan 8.270 nan 0.000 0.476 46 S N -0.231 115.470 115.700 0.002 0.000 2.470 46 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 46 S C 1.328 175.932 174.600 0.007 0.000 1.006 46 S CA 0.380 58.581 58.200 0.001 0.000 0.934 46 S CB -0.195 63.001 63.200 -0.006 0.000 0.778 46 S HN 0.291 nan 8.310 nan 0.000 0.517 47 T N 0.016 114.579 114.554 0.016 0.000 2.754 47 T HA 0.370 4.719 4.350 -0.001 0.000 0.286 47 T C 0.819 175.526 174.700 0.012 0.000 0.997 47 T CA -0.436 61.676 62.100 0.020 0.000 0.982 47 T CB 0.573 69.464 68.868 0.038 0.000 1.027 47 T HN 0.258 nan 8.240 nan 0.000 0.529 48 E N -0.059 120.147 120.200 0.011 0.000 2.058 48 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 48 E C 2.046 178.643 176.600 -0.005 0.000 0.997 48 E CA 1.285 57.687 56.400 0.004 0.000 0.801 48 E CB -0.362 29.341 29.700 0.005 0.000 0.746 48 E HN 0.612 nan 8.360 nan 0.000 0.450 49 I N 0.796 121.365 120.570 -0.001 0.000 2.226 49 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 49 I C 2.549 178.642 176.117 -0.040 0.000 1.100 49 I CA 1.106 62.393 61.300 -0.021 0.000 1.374 49 I CB -0.571 37.425 38.000 -0.007 0.000 1.057 49 I HN 0.189 nan 8.210 nan 0.000 0.413 50 G N 1.013 109.808 108.800 -0.009 0.000 2.440 50 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 50 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 50 G C 1.728 176.615 174.900 -0.021 0.000 1.154 50 G CA 0.752 45.848 45.100 -0.007 0.000 0.767 50 G HN 0.340 nan 8.290 nan 0.000 0.552 51 K N -0.102 120.289 120.400 -0.015 0.000 2.097 51 K HA 0.095 4.415 4.320 -0.001 0.000 0.205 51 K C 2.496 179.083 176.600 -0.021 0.000 1.050 51 K CA 0.674 56.953 56.287 -0.013 0.000 0.938 51 K CB -0.269 32.226 32.500 -0.008 0.000 0.718 51 K HN 0.278 nan 8.250 nan 0.000 0.442 52 L N 0.816 122.018 121.223 -0.035 0.000 2.046 52 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 52 L C 2.329 179.164 176.870 -0.059 0.000 1.077 52 L CA 1.193 56.007 54.840 -0.043 0.000 0.747 52 L CB -0.528 41.495 42.059 -0.061 0.000 0.896 52 L HN 0.180 nan 8.230 nan 0.000 0.432 53 L N -1.107 120.041 121.223 -0.125 0.000 2.093 53 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 53 L C 2.855 179.704 176.870 -0.034 0.000 1.085 53 L CA 1.120 55.841 54.840 -0.200 0.000 0.755 53 L CB -0.453 41.377 42.059 -0.382 0.000 0.904 53 L HN 0.225 nan 8.230 nan 0.000 0.435 54 S N -0.910 114.779 115.700 -0.018 0.000 2.368 54 S HA -0.218 4.252 4.470 -0.001 0.000 0.224 54 S C 2.316 176.916 174.600 0.001 0.000 1.029 54 S CA 1.720 59.923 58.200 0.005 0.000 0.988 54 S CB -0.167 63.034 63.200 0.002 0.000 0.838 54 S HN 0.427 nan 8.310 nan 0.000 0.462 55 S N -0.460 115.244 115.700 0.007 0.000 2.370 55 S HA -0.180 4.289 4.470 -0.001 0.000 0.226 55 S C 1.727 176.336 174.600 0.016 0.000 1.033 55 S CA 1.638 59.842 58.200 0.006 0.000 1.011 55 S CB -0.775 62.433 63.200 0.012 0.000 0.852 55 S HN 0.752 nan 8.310 nan 0.000 0.457 56 Y N 1.838 122.086 120.300 -0.086 0.000 2.145 56 Y HA -0.028 4.522 4.550 -0.001 0.000 0.286 56 Y C 1.931 177.757 175.900 -0.124 0.000 1.145 56 Y CA 1.813 59.855 58.100 -0.096 0.000 1.148 56 Y CB -0.551 37.841 38.460 -0.114 0.000 0.981 56 Y HN 0.259 nan 8.280 nan 0.000 0.507 57 L N 0.073 121.185 121.223 -0.185 0.000 2.131 57 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 57 L C 2.181 178.896 176.870 -0.259 0.000 1.092 57 L CA 1.507 56.164 54.840 -0.306 0.000 0.759 57 L CB -0.531 41.478 42.059 -0.084 0.000 0.903 57 L HN 0.327 nan 8.230 nan 0.000 0.435 58 Q N 0.038 119.746 119.800 -0.153 0.000 2.444 58 Q HA -0.050 4.289 4.340 -0.001 0.000 0.206 58 Q C 0.182 176.106 176.000 -0.127 0.000 0.948 58 Q CA 0.062 55.800 55.803 -0.108 0.000 0.946 58 Q CB 0.258 28.961 28.738 -0.058 0.000 1.027 58 Q HN 0.304 nan 8.270 nan 0.000 0.513 59 K N -0.793 119.489 120.400 -0.196 0.000 3.341 59 K HA -0.236 4.084 4.320 -0.001 0.000 0.305 59 K C 0.392 176.936 176.600 -0.093 0.000 1.270 59 K CA 0.811 56.994 56.287 -0.173 0.000 0.897 59 K CB -1.041 31.373 32.500 -0.143 0.000 1.264 59 K HN 0.209 nan 8.250 nan 0.000 0.468 60 K N 0.779 121.138 120.400 -0.068 0.000 2.365 60 K HA -0.013 4.307 4.320 -0.001 0.000 0.197 60 K C 0.876 177.469 176.600 -0.013 0.000 1.042 60 K CA 1.093 57.359 56.287 -0.034 0.000 0.987 60 K CB 0.278 32.763 32.500 -0.026 0.000 0.779 60 K HN 0.419 nan 8.250 nan 0.000 0.484 61 S N -0.014 115.686 115.700 -0.001 0.000 2.607 61 S HA 0.378 4.848 4.470 -0.001 0.000 0.273 61 S C -1.547 173.105 174.600 0.086 0.000 1.148 61 S CA -1.206 57.020 58.200 0.042 0.000 0.833 61 S CB 2.293 65.530 63.200 0.062 0.000 1.130 61 S HN -0.122 nan 8.310 nan 0.000 0.470 62 D N 0.544 121.013 120.400 0.114 0.000 2.248 62 D HA 0.687 5.327 4.640 -0.001 0.000 0.246 62 D C -0.916 175.505 176.300 0.200 0.000 1.027 62 D CA -0.322 53.789 54.000 0.184 0.000 0.853 62 D CB 2.028 42.899 40.800 0.118 0.000 1.243 62 D HN 0.430 nan 8.370 nan 0.000 0.462 63 V N 1.266 121.335 119.914 0.259 0.000 2.686 63 V HA 0.125 4.245 4.120 -0.001 0.000 0.306 63 V C 0.215 176.341 176.094 0.053 0.000 1.065 63 V CA -0.973 61.358 62.300 0.052 0.000 0.894 63 V CB 2.322 34.031 31.823 -0.189 0.000 1.004 63 V HN 0.435 nan 8.190 nan 0.000 0.424 64 E N 2.612 122.854 120.200 0.071 0.000 2.452 64 E HA -0.050 4.300 4.350 -0.001 0.000 0.261 64 E C 0.402 177.083 176.600 0.135 0.000 0.987 64 E CA 0.140 56.617 56.400 0.129 0.000 0.926 64 E CB 1.020 30.805 29.700 0.141 0.000 0.934 64 E HN 0.665 nan 8.360 nan 0.000 0.452 65 D N 3.419 123.926 120.400 0.178 0.000 2.149 65 D HA -0.178 4.462 4.640 -0.001 0.000 0.198 65 D C 1.472 177.862 176.300 0.151 0.000 0.990 65 D CA 1.424 55.488 54.000 0.107 0.000 0.839 65 D CB -0.084 40.757 40.800 0.067 0.000 0.948 65 D HN 0.572 nan 8.370 nan 0.000 0.460 66 H N -0.278 119.012 119.070 0.366 0.000 2.363 66 H HA -0.002 4.553 4.556 -0.001 0.000 0.301 66 H C 2.241 177.818 175.328 0.415 0.000 1.074 66 H CA 1.390 57.726 56.048 0.480 0.000 1.354 66 H CB -0.255 29.688 29.762 0.301 0.000 1.397 66 H HN -0.036 nan 8.280 nan 0.000 0.516 67 S N -0.102 115.813 115.700 0.358 0.000 2.359 67 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 67 S C 2.354 177.023 174.600 0.115 0.000 1.035 67 S CA 1.285 59.608 58.200 0.204 0.000 1.018 67 S CB -0.658 62.609 63.200 0.111 0.000 0.876 67 S HN 0.278 nan 8.310 nan 0.000 0.448 68 V N 1.126 121.055 119.914 0.025 0.000 2.515 68 V HA -0.096 4.024 4.120 -0.001 0.000 0.250 68 V C 2.249 178.419 176.094 0.126 0.000 1.058 68 V CA 2.581 64.800 62.300 -0.135 0.000 1.064 68 V CB -0.772 30.734 31.823 -0.528 0.000 0.675 68 V HN 0.777 nan 8.190 nan 0.000 0.461 69 H N -0.175 119.023 119.070 0.213 0.000 2.353 69 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 69 H C 1.984 177.473 175.328 0.269 0.000 1.090 69 H CA 2.437 58.676 56.048 0.317 0.000 1.327 69 H CB -0.187 29.799 29.762 0.374 0.000 1.383 69 H HN 0.425 nan 8.280 nan 0.000 0.508 70 L N -0.356 121.012 121.223 0.242 0.000 2.093 70 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 70 L C 2.451 179.347 176.870 0.043 0.000 1.085 70 L CA 0.742 55.653 54.840 0.118 0.000 0.755 70 L CB -0.343 41.825 42.059 0.181 0.000 0.904 70 L HN 0.317 nan 8.230 nan 0.000 0.435 71 L N -1.423 119.807 121.223 0.012 0.000 2.083 71 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 71 L C 2.558 179.390 176.870 -0.063 0.000 1.083 71 L CA 1.218 56.020 54.840 -0.063 0.000 0.752 71 L CB -0.487 41.469 42.059 -0.172 0.000 0.899 71 L HN 0.124 nan 8.230 nan 0.000 0.433 72 F N -0.288 119.621 119.950 -0.068 0.000 2.126 72 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 72 F C 2.984 178.696 175.800 -0.147 0.000 1.096 72 F CA 1.752 59.702 58.000 -0.084 0.000 1.255 72 F CB -0.695 38.246 39.000 -0.098 0.000 0.997 72 F HN 0.016 nan 8.300 nan 0.000 0.479 73 S N -0.398 115.303 115.700 0.002 0.000 2.371 73 S HA -0.102 4.368 4.470 -0.001 0.000 0.224 73 S C 2.331 176.981 174.600 0.084 0.000 1.029 73 S CA 0.984 59.153 58.200 -0.052 0.000 0.978 73 S CB -0.556 62.629 63.200 -0.026 0.000 0.833 73 S HN 0.277 nan 8.310 nan 0.000 0.466 74 A N 2.030 124.923 122.820 0.123 0.000 1.978 74 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 74 A C 2.051 179.713 177.584 0.130 0.000 1.170 74 A CA 1.729 53.862 52.037 0.161 0.000 0.636 74 A CB -1.058 17.988 19.000 0.076 0.000 0.810 74 A HN 0.769 nan 8.150 nan 0.000 0.448 75 N N -0.681 118.066 118.700 0.079 0.000 2.309 75 N HA -0.133 4.607 4.740 -0.001 0.000 0.182 75 N C 1.908 177.489 175.510 0.117 0.000 1.018 75 N CA 0.926 54.048 53.050 0.120 0.000 0.876 75 N CB -0.059 38.514 38.487 0.142 0.000 0.972 75 N HN 0.540 nan 8.380 nan 0.000 0.434 76 R N -0.738 119.662 120.500 -0.167 0.000 2.066 76 R HA -0.029 4.311 4.340 -0.001 0.000 0.224 76 R C 1.940 178.080 176.300 -0.266 0.000 1.122 76 R CA 1.213 56.973 56.100 -0.567 0.000 0.974 76 R CB -0.293 29.373 30.300 -1.056 0.000 0.871 76 R HN 0.282 nan 8.270 nan 0.000 0.435 77 W N 2.133 123.347 121.300 -0.143 0.000 2.342 77 W HA -0.195 4.464 4.660 -0.001 0.000 0.297 77 W C 2.065 178.578 176.519 -0.011 0.000 1.213 77 W CA 1.383 58.682 57.345 -0.077 0.000 1.251 77 W CB -0.013 29.401 29.460 -0.076 0.000 1.136 77 W HN 0.291 nan 8.180 nan 0.000 0.526 78 E N -0.396 119.943 120.200 0.231 0.000 2.409 78 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 78 E C 1.472 178.167 176.600 0.158 0.000 1.024 78 E CA 0.851 57.354 56.400 0.172 0.000 0.861 78 E CB -0.303 29.477 29.700 0.134 0.000 0.788 78 E HN 0.291 nan 8.360 nan 0.000 0.521 79 Q N 0.417 120.325 119.800 0.179 0.000 2.282 79 Q HA 0.117 4.457 4.340 -0.001 0.000 0.206 79 Q C 2.116 178.200 176.000 0.141 0.000 0.878 79 Q CA 0.123 56.036 55.803 0.184 0.000 0.944 79 Q CB 0.875 29.807 28.738 0.324 0.000 1.100 79 Q HN 0.224 nan 8.270 nan 0.000 0.509 80 V N 1.826 121.810 119.914 0.116 0.000 2.343 80 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 80 V C -0.692 175.457 176.094 0.093 0.000 1.051 80 V CA 1.953 64.302 62.300 0.082 0.000 1.036 80 V CB -1.449 30.426 31.823 0.086 0.000 0.654 80 V HN 0.208 nan 8.190 nan 0.000 0.451 81 P HA -0.149 nan 4.420 nan 0.000 0.215 81 P C 1.902 179.239 177.300 0.061 0.000 1.153 81 P CA 1.128 64.275 63.100 0.079 0.000 0.853 81 P CB -0.063 31.683 31.700 0.077 0.000 0.788 82 L N -0.791 120.471 121.223 0.064 0.000 2.046 82 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 82 L C 2.163 179.059 176.870 0.044 0.000 1.077 82 L CA 1.690 56.560 54.840 0.050 0.000 0.747 82 L CB -1.215 40.876 42.059 0.053 0.000 0.896 82 L HN -0.117 nan 8.230 nan 0.000 0.432 83 I N -0.665 119.939 120.570 0.056 0.000 2.179 83 I HA -0.334 3.836 4.170 -0.001 0.000 0.242 83 I C 2.443 178.572 176.117 0.021 0.000 1.088 83 I CA 1.421 62.745 61.300 0.040 0.000 1.357 83 I CB -0.314 37.719 38.000 0.055 0.000 1.051 83 I HN 0.242 nan 8.210 nan 0.000 0.409 84 K N 0.144 120.561 120.400 0.028 0.000 2.057 84 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 84 K C 2.092 178.703 176.600 0.019 0.000 1.049 84 K CA 1.486 57.786 56.287 0.021 0.000 0.931 84 K CB -0.129 32.391 32.500 0.034 0.000 0.714 84 K HN 0.108 nan 8.250 nan 0.000 0.440 85 E N 1.563 121.777 120.200 0.024 0.000 2.051 85 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 85 E C 1.557 178.165 176.600 0.013 0.000 0.991 85 E CA 1.637 58.049 56.400 0.019 0.000 0.799 85 E CB 0.113 29.826 29.700 0.022 0.000 0.748 85 E HN 0.134 nan 8.360 nan 0.000 0.449 86 K N -0.141 120.266 120.400 0.011 0.000 2.026 86 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 86 K C 2.306 178.906 176.600 0.000 0.000 1.048 86 K CA 1.480 57.770 56.287 0.005 0.000 0.929 86 K CB -0.288 32.213 32.500 0.002 0.000 0.713 86 K HN 0.169 nan 8.250 nan 0.000 0.439 87 L N 1.107 122.328 121.223 -0.004 0.000 2.046 87 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 87 L C 2.694 179.562 176.870 -0.003 0.000 1.077 87 L CA 1.562 56.396 54.840 -0.010 0.000 0.747 87 L CB -0.732 41.316 42.059 -0.018 0.000 0.896 87 L HN 0.286 nan 8.230 nan 0.000 0.432 88 S N -0.793 114.908 115.700 0.002 0.000 2.423 88 S HA -0.224 4.246 4.470 -0.001 0.000 0.231 88 S C 1.795 176.399 174.600 0.006 0.000 1.014 88 S CA 0.884 59.086 58.200 0.005 0.000 0.965 88 S CB -0.333 62.872 63.200 0.009 0.000 0.785 88 S HN 0.504 nan 8.310 nan 0.000 0.495 89 Q N 0.509 120.313 119.800 0.006 0.000 2.472 89 Q HA 0.264 4.604 4.340 -0.001 0.000 0.208 89 Q C 1.318 177.322 176.000 0.007 0.000 0.958 89 Q CA 0.385 56.192 55.803 0.007 0.000 0.932 89 Q CB -0.030 28.712 28.738 0.007 0.000 1.007 89 Q HN 0.840 nan 8.270 nan 0.000 0.508 90 G N 0.078 108.882 108.800 0.006 0.000 2.163 90 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.213 90 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.213 90 G C 0.002 174.910 174.900 0.012 0.000 0.991 90 G CA -0.144 44.962 45.100 0.010 0.000 0.653 90 G HN 0.170 nan 8.290 nan 0.000 0.518 91 V N 1.609 121.526 119.914 0.005 0.000 2.498 91 V HA 0.557 4.677 4.120 -0.001 0.000 0.279 91 V C 0.948 177.033 176.094 -0.014 0.000 1.048 91 V CA 0.090 62.391 62.300 0.002 0.000 0.967 91 V CB 1.462 33.285 31.823 -0.001 0.000 0.988 91 V HN 0.263 nan 8.190 nan 0.000 0.473 92 T N 6.759 121.300 114.554 -0.021 0.000 2.856 92 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 92 T C -0.217 174.451 174.700 -0.053 0.000 0.980 92 T CA -0.121 61.947 62.100 -0.053 0.000 1.091 92 T CB 0.360 69.174 68.868 -0.089 0.000 0.936 92 T HN 0.374 nan 8.240 nan 0.000 0.503 93 L N 3.572 124.756 121.223 -0.066 0.000 2.313 93 L HA 0.559 4.898 4.340 -0.001 0.000 0.283 93 L C -0.479 176.341 176.870 -0.083 0.000 1.013 93 L CA -1.071 53.730 54.840 -0.065 0.000 0.816 93 L CB 1.702 43.725 42.059 -0.061 0.000 1.236 93 L HN 0.306 nan 8.230 nan 0.000 0.419 94 V N 4.586 124.458 119.914 -0.070 0.000 2.350 94 V HA 0.343 4.463 4.120 -0.001 0.000 0.276 94 V C -0.013 176.044 176.094 -0.062 0.000 1.028 94 V CA -0.510 61.749 62.300 -0.068 0.000 0.860 94 V CB 1.871 33.663 31.823 -0.051 0.000 0.990 94 V HN 0.433 nan 8.190 nan 0.000 0.453 95 V N 3.795 123.673 119.914 -0.060 0.000 2.409 95 V HA 0.357 4.477 4.120 -0.001 0.000 0.291 95 V C -0.188 175.924 176.094 0.031 0.000 1.020 95 V CA -0.684 61.602 62.300 -0.022 0.000 0.848 95 V CB 1.883 33.692 31.823 -0.023 0.000 0.990 95 V HN 0.839 nan 8.190 nan 0.000 0.430 96 D N 6.282 126.700 120.400 0.030 0.000 2.422 96 D HA 0.357 4.997 4.640 -0.001 0.000 0.227 96 D C 0.325 176.718 176.300 0.155 0.000 1.190 96 D CA 0.148 54.186 54.000 0.063 0.000 0.905 96 D CB -0.165 40.645 40.800 0.017 0.000 1.034 96 D HN 0.601 nan 8.370 nan 0.000 0.507 97 R N 0.995 121.630 120.500 0.225 0.000 0.926 97 R HA -0.217 4.122 4.340 -0.001 0.000 0.433 97 R C -1.414 175.181 176.300 0.492 0.000 1.365 97 R CA 0.031 56.333 56.100 0.337 0.000 1.133 97 R CB -0.978 29.494 30.300 0.288 0.000 3.323 97 R HN 0.537 nan 8.270 nan 0.000 0.520 98 Y N -0.362 120.079 120.300 0.234 0.000 3.129 98 Y HA 0.542 5.091 4.550 -0.000 0.000 0.266 98 Y C 0.692 176.484 175.900 -0.180 0.000 2.052 98 Y CA 0.379 58.475 58.100 -0.006 0.000 1.035 98 Y CB 0.040 38.465 38.460 -0.058 0.000 2.140 98 Y HN 0.594 nan 8.280 nan 0.000 0.420 99 A N 0.286 122.645 122.820 -0.769 0.000 2.070 99 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 99 A C 1.652 179.069 177.584 -0.279 0.000 1.159 99 A CA 1.859 53.469 52.037 -0.713 0.000 0.656 99 A CB -1.184 17.155 19.000 -1.101 0.000 0.800 99 A HN 0.527 nan 8.150 nan 0.000 0.453 100 F N 0.094 120.219 119.950 0.292 0.000 2.113 100 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 100 F C 2.769 178.810 175.800 0.401 0.000 1.103 100 F CA 1.342 59.654 58.000 0.520 0.000 1.248 100 F CB -0.963 38.472 39.000 0.725 0.000 0.999 100 F HN 0.094 nan 8.300 nan 0.000 0.475 101 S N 0.178 116.228 115.700 0.584 0.000 2.383 101 S HA -0.135 4.335 4.470 -0.001 0.000 0.229 101 S C 2.487 177.203 174.600 0.194 0.000 1.030 101 S CA 1.212 59.680 58.200 0.445 0.000 1.002 101 S CB -1.083 62.349 63.200 0.387 0.000 0.829 101 S HN 0.515 nan 8.310 nan 0.000 0.467 102 G N 0.935 109.768 108.800 0.055 0.000 2.440 102 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.218 102 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.218 102 G C 1.431 176.426 174.900 0.159 0.000 1.154 102 G CA 1.150 46.226 45.100 -0.040 0.000 0.767 102 G HN 0.447 nan 8.290 nan 0.000 0.552 103 V N 1.223 121.251 119.914 0.191 0.000 2.407 103 V HA 0.007 4.127 4.120 -0.001 0.000 0.245 103 V C 3.268 179.351 176.094 -0.019 0.000 1.041 103 V CA 1.805 64.202 62.300 0.162 0.000 1.040 103 V CB -0.600 31.315 31.823 0.154 0.000 0.671 103 V HN 0.462 nan 8.190 nan 0.000 0.455 104 A N -1.134 121.593 122.820 -0.155 0.000 1.930 104 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 104 A C 2.051 179.352 177.584 -0.471 0.000 1.175 104 A CA 1.699 53.444 52.037 -0.488 0.000 0.627 104 A CB -0.635 17.607 19.000 -1.264 0.000 0.815 104 A HN 0.571 nan 8.150 nan 0.000 0.443 105 Y N -0.037 120.120 120.300 -0.237 0.000 2.243 105 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 105 Y C 2.896 178.689 175.900 -0.179 0.000 1.124 105 Y CA 1.802 59.799 58.100 -0.171 0.000 1.159 105 Y CB -0.558 37.797 38.460 -0.175 0.000 1.008 105 Y HN 0.245 nan 8.280 nan 0.000 0.527 106 T N -0.973 113.573 114.554 -0.013 0.000 2.904 106 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 106 T C 2.143 176.670 174.700 -0.287 0.000 1.059 106 T CA 1.216 63.208 62.100 -0.179 0.000 1.137 106 T CB -0.695 68.095 68.868 -0.131 0.000 0.879 106 T HN 0.549 nan 8.240 nan 0.000 0.467 107 G N 0.805 109.487 108.800 -0.196 0.000 2.559 107 G HA2 0.068 4.027 3.960 -0.001 0.000 0.216 107 G HA3 0.068 4.027 3.960 -0.001 0.000 0.216 107 G C 1.503 176.250 174.900 -0.254 0.000 1.126 107 G CA 0.634 45.636 45.100 -0.164 0.000 0.778 107 G HN 0.561 nan 8.290 nan 0.000 0.543 108 A N -0.242 122.327 122.820 -0.418 0.000 2.235 108 A HA 0.281 4.601 4.320 -0.001 0.000 0.208 108 A C 1.159 178.417 177.584 -0.543 0.000 1.172 108 A CA 0.250 51.899 52.037 -0.646 0.000 0.786 108 A CB 0.034 18.290 19.000 -1.241 0.000 0.804 108 A HN 0.345 nan 8.150 nan 0.000 0.479 109 K N 1.378 121.598 120.400 -0.300 0.000 2.156 109 K HA 0.330 4.650 4.320 -0.001 0.000 0.271 109 K C -0.433 176.192 176.600 0.041 0.000 0.995 109 K CA -0.723 55.506 56.287 -0.096 0.000 0.890 109 K CB 1.078 33.531 32.500 -0.079 0.000 1.073 109 K HN 0.115 nan 8.250 nan 0.000 0.454 110 E N 2.104 122.329 120.200 0.041 0.000 2.418 110 E HA -0.067 4.283 4.350 -0.001 0.000 0.261 110 E C 0.171 176.810 176.600 0.066 0.000 1.070 110 E CA 0.455 56.873 56.400 0.030 0.000 0.931 110 E CB 0.257 29.960 29.700 0.004 0.000 0.954 110 E HN 0.587 nan 8.360 nan 0.000 0.439 111 N N 0.701 119.384 118.700 -0.030 0.000 2.782 111 N HA -0.248 4.491 4.740 -0.001 0.000 0.251 111 N C -0.929 174.376 175.510 -0.343 0.000 1.101 111 N CA 0.745 53.699 53.050 -0.159 0.000 0.764 111 N CB -1.434 36.938 38.487 -0.192 0.000 1.122 111 N HN 0.249 nan 8.380 nan 0.000 0.561 112 F N 1.397 121.248 119.950 -0.165 0.000 2.366 112 F HA 0.266 4.792 4.527 -0.000 0.000 0.366 112 F C 0.907 176.649 175.800 -0.097 0.000 1.096 112 F CA -0.684 57.205 58.000 -0.186 0.000 1.060 112 F CB 1.031 39.906 39.000 -0.208 0.000 1.282 112 F HN -0.068 nan 8.300 nan 0.000 0.450 113 S N 2.669 118.392 115.700 0.039 0.000 2.593 113 S HA 0.152 4.622 4.470 -0.001 0.000 0.269 113 S C 1.152 175.804 174.600 0.086 0.000 1.334 113 S CA -0.741 57.489 58.200 0.049 0.000 1.015 113 S CB 1.146 64.369 63.200 0.039 0.000 0.912 113 S HN 0.689 nan 8.310 nan 0.000 0.541 114 L N 1.188 122.419 121.223 0.013 0.000 2.042 114 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 114 L C 2.219 179.061 176.870 -0.046 0.000 1.076 114 L CA 2.319 57.140 54.840 -0.031 0.000 0.749 114 L CB -0.799 41.214 42.059 -0.077 0.000 0.893 114 L HN 1.011 nan 8.230 nan 0.000 0.432 115 D N -1.751 118.636 120.400 -0.022 0.000 2.092 115 D HA -0.328 4.312 4.640 -0.001 0.000 0.193 115 D C 1.942 178.261 176.300 0.032 0.000 0.994 115 D CA 1.785 55.767 54.000 -0.031 0.000 0.828 115 D CB -0.375 40.428 40.800 0.004 0.000 0.963 115 D HN 0.444 nan 8.370 nan 0.000 0.450 116 W N 0.369 121.643 121.300 -0.043 0.000 2.338 116 W HA -0.207 4.453 4.660 -0.000 0.000 0.304 116 W C 2.302 178.833 176.519 0.021 0.000 1.212 116 W CA 1.328 58.673 57.345 -0.000 0.000 1.264 116 W CB -0.427 29.032 29.460 -0.001 0.000 1.142 116 W HN 0.119 nan 8.180 nan 0.000 0.512 117 C N 0.448 119.884 119.300 0.227 0.000 2.435 117 C HA -0.128 4.331 4.460 -0.001 0.000 0.279 117 C C 2.504 177.561 174.990 0.113 0.000 1.321 117 C CA 1.389 60.449 59.018 0.069 0.000 1.752 117 C CB -1.190 26.572 27.740 0.037 0.000 1.959 117 C HN 0.312 nan 8.230 nan 0.000 0.500 118 K N 0.201 120.556 120.400 -0.075 0.000 2.103 118 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 118 K C 2.294 178.905 176.600 0.019 0.000 1.052 118 K CA 0.894 57.075 56.287 -0.176 0.000 0.945 118 K CB -0.152 31.963 32.500 -0.642 0.000 0.722 118 K HN 0.446 nan 8.250 nan 0.000 0.443 119 Q N 0.322 120.071 119.800 -0.085 0.000 2.096 119 Q HA -0.158 4.182 4.340 -0.001 0.000 0.208 119 Q C -0.752 175.255 176.000 0.012 0.000 0.993 119 Q CA 1.760 57.527 55.803 -0.060 0.000 0.862 119 Q CB -1.734 26.899 28.738 -0.176 0.000 0.915 119 Q HN 0.310 nan 8.270 nan 0.000 0.416 120 P HA -0.101 nan 4.420 nan 0.000 0.218 120 P C 0.477 177.950 177.300 0.289 0.000 1.148 120 P CA 1.276 64.414 63.100 0.064 0.000 0.822 120 P CB -0.034 31.664 31.700 -0.003 0.000 0.784 121 D N -1.365 119.164 120.400 0.215 0.000 2.339 121 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 121 D C 0.239 176.642 176.300 0.171 0.000 1.050 121 D CA 0.140 54.204 54.000 0.106 0.000 0.856 121 D CB 0.013 40.786 40.800 -0.045 0.000 0.922 121 D HN -0.016 nan 8.370 nan 0.000 0.518 122 V N 0.547 120.654 119.914 0.322 0.000 2.540 122 V HA 0.280 4.399 4.120 -0.001 0.000 0.297 122 V C 1.624 177.906 176.094 0.314 0.000 1.024 122 V CA 1.346 63.834 62.300 0.313 0.000 1.105 122 V CB 0.709 32.682 31.823 0.250 0.000 0.938 122 V HN 0.497 nan 8.190 nan 0.000 0.482 123 G N 3.935 112.857 108.800 0.203 0.000 2.195 123 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.224 123 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.224 123 G C 0.135 175.089 174.900 0.091 0.000 0.990 123 G CA -0.023 45.221 45.100 0.241 0.000 0.639 123 G HN 0.551 nan 8.290 nan 0.000 0.514 124 L N 1.454 122.500 121.223 -0.294 0.000 2.479 124 L HA 0.303 4.643 4.340 -0.001 0.000 0.270 124 L C -1.529 175.184 176.870 -0.261 0.000 1.236 124 L CA -1.620 52.834 54.840 -0.644 0.000 0.823 124 L CB 0.164 41.722 42.059 -0.834 0.000 1.098 124 L HN -0.073 nan 8.230 nan 0.000 0.500 125 P HA -0.033 nan 4.420 nan 0.000 0.261 125 P C -0.992 176.274 177.300 -0.056 0.000 1.183 125 P CA 0.217 63.274 63.100 -0.073 0.000 0.761 125 P CB 0.296 31.966 31.700 -0.050 0.000 0.785 126 K N 5.784 126.143 120.400 -0.069 0.000 2.297 126 K HA 0.266 4.585 4.320 -0.001 0.000 0.286 126 K C -2.354 174.190 176.600 -0.093 0.000 1.053 126 K CA -2.048 54.194 56.287 -0.076 0.000 0.940 126 K CB 0.073 32.538 32.500 -0.059 0.000 1.019 126 K HN 0.259 nan 8.250 nan 0.000 0.475 127 P HA -0.005 nan 4.420 nan 0.000 0.269 127 P C -0.366 176.854 177.300 -0.133 0.000 1.209 127 P CA -0.081 62.916 63.100 -0.171 0.000 0.776 127 P CB 0.611 32.197 31.700 -0.188 0.000 0.876 128 D N 0.811 121.134 120.400 -0.129 0.000 2.277 128 D HA 0.025 4.665 4.640 -0.001 0.000 0.208 128 D C 0.363 176.593 176.300 -0.116 0.000 0.962 128 D CA 1.238 55.178 54.000 -0.100 0.000 0.865 128 D CB 0.266 41.014 40.800 -0.086 0.000 0.939 128 D HN 0.127 nan 8.370 nan 0.000 0.510 129 L N 0.223 121.353 121.223 -0.155 0.000 2.526 129 L HA 0.299 4.638 4.340 -0.001 0.000 0.263 129 L C -1.707 175.014 176.870 -0.248 0.000 0.943 129 L CA -0.669 54.070 54.840 -0.168 0.000 0.859 129 L CB 2.434 44.420 42.059 -0.122 0.000 1.313 129 L HN -0.355 nan 8.230 nan 0.000 0.406 130 V N 6.107 125.806 119.914 -0.357 0.000 2.349 130 V HA 0.443 4.562 4.120 -0.001 0.000 0.284 130 V C -0.102 175.818 176.094 -0.291 0.000 1.014 130 V CA -0.457 61.522 62.300 -0.534 0.000 0.826 130 V CB 1.254 32.276 31.823 -1.334 0.000 1.009 130 V HN 0.630 nan 8.190 nan 0.000 0.431 131 L N 5.093 126.232 121.223 -0.140 0.000 2.290 131 L HA 0.476 4.815 4.340 -0.001 0.000 0.284 131 L C -0.492 176.439 176.870 0.101 0.000 1.078 131 L CA -0.097 54.742 54.840 -0.002 0.000 0.815 131 L CB 0.788 42.829 42.059 -0.029 0.000 1.162 131 L HN 0.556 nan 8.230 nan 0.000 0.435 132 F N 4.539 124.533 119.950 0.072 0.000 2.388 132 F HA 0.423 4.950 4.527 -0.000 0.000 0.358 132 F C -0.530 175.281 175.800 0.017 0.000 1.122 132 F CA -0.792 57.258 58.000 0.083 0.000 1.056 132 F CB 0.968 40.101 39.000 0.221 0.000 1.155 132 F HN 0.178 nan 8.300 nan 0.000 0.461 133 L N 6.084 126.963 121.223 -0.573 0.000 2.356 133 L HA 0.242 4.582 4.340 -0.001 0.000 0.282 133 L C 0.125 176.685 176.870 -0.516 0.000 1.132 133 L CA 0.360 54.972 54.840 -0.379 0.000 0.923 133 L CB 0.278 42.178 42.059 -0.265 0.000 1.278 133 L HN 0.609 nan 8.230 nan 0.000 0.436 134 Q N 4.761 124.397 119.800 -0.274 0.000 2.286 134 Q HA 0.675 5.015 4.340 -0.001 0.000 0.257 134 Q C -1.028 174.947 176.000 -0.040 0.000 0.941 134 Q CA -0.340 55.402 55.803 -0.101 0.000 0.912 134 Q CB 0.867 29.695 28.738 0.149 0.000 1.192 134 Q HN 0.639 nan 8.270 nan 0.000 0.410 135 L N 0.492 121.710 121.223 -0.009 0.000 2.653 135 L HA 0.444 4.784 4.340 -0.001 0.000 0.257 135 L C -1.408 175.492 176.870 0.049 0.000 0.969 135 L CA -1.267 53.580 54.840 0.012 0.000 0.869 135 L CB 1.843 43.891 42.059 -0.019 0.000 1.439 135 L HN 0.527 nan 8.230 nan 0.000 0.414 136 Q N 1.500 121.328 119.800 0.047 0.000 2.361 136 Q HA 0.214 4.554 4.340 -0.001 0.000 0.276 136 Q C 0.782 176.816 176.000 0.056 0.000 1.022 136 Q CA -0.051 55.788 55.803 0.061 0.000 0.898 136 Q CB 1.738 30.503 28.738 0.046 0.000 1.246 136 Q HN 0.623 nan 8.270 nan 0.000 0.410 137 L N 1.608 122.878 121.223 0.078 0.000 2.187 137 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 137 L C 2.128 179.029 176.870 0.053 0.000 1.100 137 L CA 1.218 56.108 54.840 0.083 0.000 0.765 137 L CB -0.372 41.760 42.059 0.120 0.000 0.904 137 L HN 0.840 nan 8.230 nan 0.000 0.437 138 A N -0.617 122.231 122.820 0.046 0.000 2.015 138 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 138 A C 1.871 179.457 177.584 0.002 0.000 1.163 138 A CA 1.664 53.718 52.037 0.027 0.000 0.646 138 A CB -0.293 18.724 19.000 0.030 0.000 0.806 138 A HN 0.339 nan 8.150 nan 0.000 0.448 139 D N -0.040 120.363 120.400 0.003 0.000 2.162 139 D HA 0.065 4.705 4.640 -0.001 0.000 0.203 139 D C 2.226 178.507 176.300 -0.031 0.000 0.967 139 D CA 1.250 55.243 54.000 -0.011 0.000 0.840 139 D CB -0.346 40.452 40.800 -0.004 0.000 0.972 139 D HN 0.393 nan 8.370 nan 0.000 0.482 140 A N 1.262 124.064 122.820 -0.029 0.000 1.933 140 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 140 A C 2.279 179.788 177.584 -0.125 0.000 1.175 140 A CA 1.900 53.903 52.037 -0.057 0.000 0.628 140 A CB -0.590 18.394 19.000 -0.026 0.000 0.814 140 A HN 0.216 nan 8.150 nan 0.000 0.444 141 A N -0.304 122.437 122.820 -0.133 0.000 2.070 141 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 141 A C 1.962 179.446 177.584 -0.166 0.000 1.159 141 A CA 1.618 53.523 52.037 -0.220 0.000 0.656 141 A CB -0.369 18.560 19.000 -0.119 0.000 0.800 141 A HN 0.563 nan 8.150 nan 0.000 0.453 142 K N -0.472 119.868 120.400 -0.101 0.000 2.418 142 K HA 0.029 4.348 4.320 -0.001 0.000 0.195 142 K C 0.254 176.807 176.600 -0.077 0.000 1.035 142 K CA 0.198 56.442 56.287 -0.073 0.000 1.003 142 K CB 0.091 32.565 32.500 -0.044 0.000 0.793 142 K HN 0.352 nan 8.250 nan 0.000 0.494 143 R N 1.562 122.003 120.500 -0.098 0.000 3.710 143 R HA 0.108 4.448 4.340 -0.001 0.000 0.201 143 R C 0.513 176.752 176.300 -0.101 0.000 1.641 143 R CA 0.050 56.099 56.100 -0.085 0.000 1.390 143 R CB -0.014 30.239 30.300 -0.078 0.000 1.341 143 R HN 0.259 nan 8.270 nan 0.000 0.728 144 G N 1.168 109.918 108.800 -0.083 0.000 2.569 144 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.259 144 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.259 144 G C -0.489 174.342 174.900 -0.114 0.000 1.263 144 G CA -0.336 44.719 45.100 -0.076 0.000 0.928 144 G HN 0.663 nan 8.290 nan 0.000 0.572 145 A N -1.127 121.635 122.820 -0.096 0.000 2.311 145 A HA 0.801 5.121 4.320 -0.001 0.000 0.334 145 A C -0.140 177.377 177.584 -0.111 0.000 1.139 145 A CA -0.413 51.563 52.037 -0.101 0.000 0.830 145 A CB 0.821 19.801 19.000 -0.034 0.000 1.234 145 A HN 1.182 nan 8.150 nan 0.000 0.483 146 F N 0.999 120.911 119.950 -0.063 0.000 2.595 146 F HA 0.354 4.881 4.527 -0.001 0.000 0.359 146 F C 1.590 177.285 175.800 -0.174 0.000 1.147 146 F CA 1.401 59.354 58.000 -0.078 0.000 1.341 146 F CB 0.539 39.503 39.000 -0.060 0.000 1.104 146 F HN 0.722 nan 8.300 nan 0.000 0.603 147 G N 0.983 109.840 108.800 0.096 0.000 2.570 147 G HA2 0.065 4.025 3.960 -0.001 0.000 0.276 147 G HA3 0.065 4.025 3.960 -0.001 0.000 0.276 147 G C -0.160 174.621 174.900 -0.197 0.000 1.346 147 G CA -0.333 44.734 45.100 -0.055 0.000 1.034 147 G HN 0.810 nan 8.290 nan 0.000 0.512 148 H N -0.967 118.121 119.070 0.031 0.000 2.542 148 H HA 0.251 4.807 4.556 -0.001 0.000 0.283 148 H C 0.572 175.865 175.328 -0.060 0.000 1.059 148 H CA -0.229 55.814 56.048 -0.009 0.000 1.162 148 H CB 0.499 30.254 29.762 -0.013 0.000 1.539 148 H HN 0.404 nan 8.280 nan 0.000 0.543 149 E N 1.086 121.289 120.200 0.006 0.000 2.342 149 E HA 0.213 4.563 4.350 -0.001 0.000 0.257 149 E C 0.130 176.615 176.600 -0.191 0.000 1.150 149 E CA -0.676 55.667 56.400 -0.095 0.000 0.926 149 E CB 1.249 30.890 29.700 -0.098 0.000 1.074 149 E HN 0.290 nan 8.360 nan 0.000 0.449 150 R N 0.480 120.760 120.500 -0.367 0.000 2.734 150 R HA -0.059 4.281 4.340 -0.001 0.000 0.266 150 R C -0.313 175.682 176.300 -0.508 0.000 1.044 150 R CA 0.345 56.123 56.100 -0.537 0.000 1.128 150 R CB 0.104 29.840 30.300 -0.939 0.000 1.010 150 R HN 0.619 nan 8.270 nan 0.000 0.461 151 Y N -2.318 117.706 120.300 -0.460 0.000 4.779 151 Y HA -0.274 4.276 4.550 -0.001 0.000 0.284 151 Y C -0.095 175.678 175.900 -0.211 0.000 0.973 151 Y CA 0.789 58.529 58.100 -0.601 0.000 1.792 151 Y CB -1.722 36.410 38.460 -0.547 0.000 1.120 151 Y HN 0.690 nan 8.280 nan 0.000 0.450 152 E N 2.298 122.456 120.200 -0.069 0.000 1.972 152 E HA 0.324 4.674 4.350 -0.001 0.000 0.292 152 E C 0.138 176.335 176.600 -0.672 0.000 1.193 152 E CA 0.149 56.472 56.400 -0.128 0.000 1.228 152 E CB -0.483 29.242 29.700 0.041 0.000 1.167 152 E HN 0.647 nan 8.360 nan 0.000 0.479 153 N N -2.319 115.885 118.700 -0.828 0.000 2.710 153 N HA 0.191 4.931 4.740 -0.001 0.000 0.257 153 N C 0.722 175.887 175.510 -0.574 0.000 1.327 153 N CA -0.794 51.661 53.050 -0.991 0.000 0.861 153 N CB 0.653 38.920 38.487 -0.366 0.000 1.532 153 N HN -0.014 nan 8.380 nan 0.000 0.499 154 G N -0.171 108.449 108.800 -0.301 0.000 2.440 154 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.218 154 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.218 154 G C 1.242 176.186 174.900 0.074 0.000 1.154 154 G CA 1.147 46.298 45.100 0.085 0.000 0.767 154 G HN 0.832 nan 8.290 nan 0.000 0.552 155 A N 0.011 122.853 122.820 0.036 0.000 1.930 155 A HA 0.139 4.459 4.320 -0.001 0.000 0.217 155 A C 2.172 179.766 177.584 0.017 0.000 1.175 155 A CA 1.364 53.418 52.037 0.028 0.000 0.627 155 A CB -0.480 18.534 19.000 0.024 0.000 0.815 155 A HN 0.331 nan 8.150 nan 0.000 0.443 156 F N 0.463 120.385 119.950 -0.047 0.000 2.146 156 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 156 F C 2.609 178.367 175.800 -0.070 0.000 1.096 156 F CA 1.862 59.829 58.000 -0.056 0.000 1.275 156 F CB -0.043 38.960 39.000 0.005 0.000 1.008 156 F HN 0.191 nan 8.300 nan 0.000 0.480 157 Q N 0.092 120.037 119.800 0.243 0.000 2.124 157 Q HA -0.240 4.100 4.340 -0.001 0.000 0.202 157 Q C 2.116 178.150 176.000 0.056 0.000 0.977 157 Q CA 1.724 57.653 55.803 0.210 0.000 0.850 157 Q CB -0.636 28.298 28.738 0.326 0.000 0.901 157 Q HN 0.469 nan 8.270 nan 0.000 0.429 158 E N 1.236 121.456 120.200 0.032 0.000 2.077 158 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 158 E C 1.899 178.429 176.600 -0.116 0.000 0.989 158 E CA 1.373 57.764 56.400 -0.015 0.000 0.800 158 E CB -0.000 29.701 29.700 0.002 0.000 0.746 158 E HN 0.235 nan 8.360 nan 0.000 0.452 159 R N -0.262 120.114 120.500 -0.207 0.000 2.092 159 R HA 0.054 4.394 4.340 -0.001 0.000 0.231 159 R C 2.391 178.456 176.300 -0.392 0.000 1.119 159 R CA 1.086 56.999 56.100 -0.312 0.000 0.970 159 R CB -0.342 29.698 30.300 -0.433 0.000 0.864 159 R HN 0.251 nan 8.270 nan 0.000 0.440 160 A N 1.185 123.722 122.820 -0.471 0.000 1.898 160 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 160 A C 2.041 179.414 177.584 -0.352 0.000 1.181 160 A CA 0.930 52.599 52.037 -0.613 0.000 0.620 160 A CB -0.420 17.948 19.000 -1.054 0.000 0.819 160 A HN 0.218 nan 8.150 nan 0.000 0.442 161 L N -0.133 121.012 121.223 -0.130 0.000 2.042 161 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 161 L C 2.368 179.002 176.870 -0.393 0.000 1.076 161 L CA 1.813 56.621 54.840 -0.052 0.000 0.749 161 L CB -0.560 41.467 42.059 -0.053 0.000 0.893 161 L HN 0.251 nan 8.230 nan 0.000 0.432 162 R N -0.931 119.376 120.500 -0.321 0.000 2.096 162 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 162 R C 2.330 178.507 176.300 -0.204 0.000 1.127 162 R CA 1.563 57.509 56.100 -0.258 0.000 0.968 162 R CB -1.733 28.487 30.300 -0.132 0.000 0.861 162 R HN 0.455 nan 8.270 nan 0.000 0.440 163 C N -0.016 119.140 119.300 -0.240 0.000 2.466 163 C HA -0.011 4.448 4.460 -0.001 0.000 0.278 163 C C 2.558 177.451 174.990 -0.163 0.000 1.288 163 C CA 0.050 58.937 59.018 -0.218 0.000 1.722 163 C CB -1.138 26.419 27.740 -0.306 0.000 2.017 163 C HN 0.286 nan 8.230 nan 0.000 0.488 164 F N 0.925 120.767 119.950 -0.180 0.000 2.126 164 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 164 F C 2.385 177.997 175.800 -0.312 0.000 1.096 164 F CA 1.954 59.841 58.000 -0.189 0.000 1.255 164 F CB -1.200 37.702 39.000 -0.164 0.000 0.997 164 F HN 0.456 nan 8.300 nan 0.000 0.479 165 H N -1.379 117.628 119.070 -0.105 0.000 2.352 165 H HA -0.189 4.367 4.556 -0.001 0.000 0.299 165 H C 2.272 177.474 175.328 -0.211 0.000 1.097 165 H CA 0.983 56.901 56.048 -0.217 0.000 1.311 165 H CB -0.031 29.651 29.762 -0.134 0.000 1.377 165 H HN 0.177 nan 8.280 nan 0.000 0.504 166 Q N 0.766 120.551 119.800 -0.024 0.000 2.084 166 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 166 Q C 2.546 178.496 176.000 -0.084 0.000 0.978 166 Q CA 1.021 56.789 55.803 -0.059 0.000 0.844 166 Q CB -0.284 28.419 28.738 -0.058 0.000 0.898 166 Q HN 0.531 nan 8.270 nan 0.000 0.426 167 L N -0.348 120.835 121.223 -0.066 0.000 2.131 167 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 167 L C 2.322 179.057 176.870 -0.225 0.000 1.092 167 L CA 0.664 55.508 54.840 0.006 0.000 0.759 167 L CB -0.276 41.936 42.059 0.254 0.000 0.903 167 L HN 0.220 nan 8.230 nan 0.000 0.435 168 M N -0.690 118.574 119.600 -0.560 0.000 2.700 168 M HA -0.130 4.350 4.480 -0.001 0.000 0.249 168 M C 1.559 177.565 176.300 -0.490 0.000 1.082 168 M CA 1.164 55.878 55.300 -0.977 0.000 1.077 168 M CB -0.009 31.963 32.600 -1.046 0.000 1.477 168 M HN 0.065 nan 8.290 nan 0.000 0.529 169 K N -0.468 119.783 120.400 -0.248 0.000 2.459 169 K HA -0.026 4.293 4.320 -0.001 0.000 0.193 169 K C 0.234 176.812 176.600 -0.036 0.000 1.030 169 K CA 0.156 56.368 56.287 -0.125 0.000 1.026 169 K CB 0.058 32.506 32.500 -0.087 0.000 0.809 169 K HN 0.113 nan 8.250 nan 0.000 0.504 170 D N 1.529 121.944 120.400 0.025 0.000 2.352 170 D HA -0.030 4.609 4.640 -0.001 0.000 0.245 170 D C 0.760 177.184 176.300 0.206 0.000 1.224 170 D CA 0.149 54.252 54.000 0.171 0.000 0.879 170 D CB 1.175 42.194 40.800 0.366 0.000 1.057 170 D HN 0.151 nan 8.370 nan 0.000 0.491 171 T N -0.552 114.089 114.554 0.146 0.000 3.148 171 T HA -0.109 4.240 4.350 -0.001 0.000 0.253 171 T C 1.602 176.401 174.700 0.165 0.000 1.134 171 T CA 0.844 63.028 62.100 0.140 0.000 1.051 171 T CB -0.383 68.534 68.868 0.082 0.000 0.959 171 T HN 0.374 nan 8.240 nan 0.000 0.525 172 T N -0.087 114.588 114.554 0.200 0.000 3.113 172 T HA 0.270 4.620 4.350 -0.001 0.000 0.263 172 T C 0.443 175.250 174.700 0.178 0.000 1.143 172 T CA 0.043 62.252 62.100 0.182 0.000 1.090 172 T CB -0.443 68.550 68.868 0.209 0.000 0.922 172 T HN 0.364 nan 8.240 nan 0.000 0.521 173 L N 1.460 122.828 121.223 0.243 0.000 2.342 173 L HA 0.499 4.839 4.340 -0.001 0.000 0.271 173 L C 0.091 177.032 176.870 0.118 0.000 1.008 173 L CA -1.089 53.836 54.840 0.141 0.000 0.818 173 L CB 1.648 43.754 42.059 0.078 0.000 1.296 173 L HN -0.090 nan 8.230 nan 0.000 0.427 174 N N 1.648 120.331 118.700 -0.029 0.000 2.895 174 N HA 0.084 4.824 4.740 -0.001 0.000 0.277 174 N C -1.350 174.124 175.510 -0.059 0.000 1.185 174 N CA -0.278 52.765 53.050 -0.011 0.000 1.106 174 N CB -0.035 38.426 38.487 -0.043 0.000 1.422 174 N HN 0.277 nan 8.380 nan 0.000 0.521 175 W N 2.614 123.882 121.300 -0.053 0.000 2.272 175 W HA 0.385 5.044 4.660 -0.000 0.000 0.318 175 W C 0.380 176.878 176.519 -0.034 0.000 1.255 175 W CA -0.493 56.810 57.345 -0.069 0.000 1.200 175 W CB 0.920 30.329 29.460 -0.084 0.000 1.170 175 W HN -0.053 nan 8.180 nan 0.000 0.549 176 K N 4.448 124.978 120.400 0.217 0.000 2.471 176 K HA 0.377 4.696 4.320 -0.001 0.000 0.252 176 K C -0.497 176.213 176.600 0.184 0.000 0.938 176 K CA -0.935 55.438 56.287 0.143 0.000 0.796 176 K CB 1.710 34.246 32.500 0.060 0.000 1.161 176 K HN 0.266 nan 8.250 nan 0.000 0.425 177 M N 2.456 122.151 119.600 0.157 0.000 2.211 177 M HA 0.289 4.769 4.480 -0.001 0.000 0.356 177 M C 0.056 176.415 176.300 0.098 0.000 1.216 177 M CA -0.750 54.653 55.300 0.171 0.000 1.134 177 M CB 0.644 33.323 32.600 0.132 0.000 1.564 177 M HN 0.147 nan 8.290 nan 0.000 0.463 178 V N 2.213 122.175 119.914 0.079 0.000 2.540 178 V HA 0.203 4.323 4.120 -0.001 0.000 0.302 178 V C -0.274 175.826 176.094 0.010 0.000 1.035 178 V CA -1.000 61.315 62.300 0.024 0.000 0.873 178 V CB 2.037 33.857 31.823 -0.005 0.000 0.992 178 V HN 0.738 nan 8.190 nan 0.000 0.428 179 D N 4.031 124.435 120.400 0.006 0.000 2.402 179 D HA 0.288 4.928 4.640 -0.001 0.000 0.235 179 D C 0.874 177.166 176.300 -0.013 0.000 1.226 179 D CA 0.018 54.019 54.000 0.002 0.000 0.918 179 D CB 1.431 42.234 40.800 0.006 0.000 1.043 179 D HN 0.647 nan 8.370 nan 0.000 0.506 180 A N 2.860 125.661 122.820 -0.032 0.000 2.238 180 A HA -0.020 4.300 4.320 -0.001 0.000 0.208 180 A C 1.920 179.486 177.584 -0.029 0.000 1.177 180 A CA 0.672 52.683 52.037 -0.043 0.000 0.804 180 A CB -0.305 18.643 19.000 -0.086 0.000 0.823 180 A HN 0.523 nan 8.150 nan 0.000 0.482 181 S N -0.391 115.299 115.700 -0.017 0.000 2.496 181 S HA 0.062 4.532 4.470 -0.001 0.000 0.224 181 S C 0.951 175.546 174.600 -0.009 0.000 0.996 181 S CA 0.042 58.235 58.200 -0.012 0.000 0.927 181 S CB -0.090 63.107 63.200 -0.005 0.000 0.774 181 S HN 0.548 nan 8.310 nan 0.000 0.524 182 K N 2.100 122.496 120.400 -0.007 0.000 2.332 182 K HA 0.277 4.597 4.320 -0.001 0.000 0.246 182 K C 0.704 177.303 176.600 -0.002 0.000 1.066 182 K CA 0.166 56.452 56.287 -0.003 0.000 0.898 182 K CB 0.060 32.560 32.500 -0.000 0.000 1.192 182 K HN 0.414 nan 8.250 nan 0.000 0.509 183 S N -0.419 115.282 115.700 0.002 0.000 2.600 183 S HA 0.073 4.542 4.470 -0.001 0.000 0.265 183 S C 1.496 176.102 174.600 0.010 0.000 1.325 183 S CA -0.514 57.688 58.200 0.003 0.000 1.002 183 S CB 0.231 63.435 63.200 0.006 0.000 0.921 183 S HN 0.509 nan 8.310 nan 0.000 0.554 184 I N 0.932 121.506 120.570 0.006 0.000 2.151 184 I HA -0.184 3.986 4.170 -0.001 0.000 0.243 184 I C 2.559 178.702 176.117 0.045 0.000 1.080 184 I CA 1.577 62.884 61.300 0.012 0.000 1.339 184 I CB -0.395 37.600 38.000 -0.009 0.000 1.039 184 I HN 0.691 nan 8.210 nan 0.000 0.409 185 E N 0.737 120.961 120.200 0.041 0.000 2.106 185 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 185 E C 2.291 178.947 176.600 0.093 0.000 0.984 185 E CA 1.340 57.790 56.400 0.083 0.000 0.806 185 E CB -0.236 29.495 29.700 0.053 0.000 0.750 185 E HN 0.517 nan 8.360 nan 0.000 0.458 186 A N 0.985 123.834 122.820 0.048 0.000 1.898 186 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 186 A C 2.597 180.193 177.584 0.021 0.000 1.181 186 A CA 1.169 53.222 52.037 0.027 0.000 0.620 186 A CB -0.578 18.430 19.000 0.013 0.000 0.819 186 A HN 0.124 nan 8.150 nan 0.000 0.442 187 V N -0.203 119.730 119.914 0.031 0.000 2.343 187 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 187 V C 2.494 178.609 176.094 0.034 0.000 1.051 187 V CA 2.493 64.806 62.300 0.021 0.000 1.036 187 V CB -1.034 30.799 31.823 0.018 0.000 0.654 187 V HN 0.869 nan 8.190 nan 0.000 0.451 188 H N 0.811 119.869 119.070 -0.019 0.000 2.319 188 H HA -0.218 4.338 4.556 -0.001 0.000 0.299 188 H C 2.192 177.511 175.328 -0.015 0.000 1.092 188 H CA 2.364 58.401 56.048 -0.018 0.000 1.302 188 H CB -0.085 29.668 29.762 -0.016 0.000 1.373 188 H HN 0.443 nan 8.280 nan 0.000 0.497 189 E N 0.222 120.296 120.200 -0.210 0.000 2.077 189 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 189 E C 1.706 178.195 176.600 -0.184 0.000 0.989 189 E CA 1.659 57.908 56.400 -0.252 0.000 0.800 189 E CB -0.324 29.321 29.700 -0.091 0.000 0.746 189 E HN 0.562 nan 8.360 nan 0.000 0.452 190 D N -0.072 120.263 120.400 -0.107 0.000 2.117 190 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 190 D C 2.021 178.269 176.300 -0.087 0.000 0.987 190 D CA 1.122 55.078 54.000 -0.074 0.000 0.829 190 D CB -0.197 40.579 40.800 -0.039 0.000 0.961 190 D HN 0.311 nan 8.370 nan 0.000 0.460 191 I N 0.360 120.869 120.570 -0.101 0.000 2.315 191 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 191 I C 2.595 178.637 176.117 -0.125 0.000 1.117 191 I CA 0.649 61.897 61.300 -0.088 0.000 1.404 191 I CB -0.076 37.895 38.000 -0.050 0.000 1.071 191 I HN -0.068 nan 8.210 nan 0.000 0.419 192 R N 0.705 121.069 120.500 -0.228 0.000 2.081 192 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 192 R C 2.293 178.516 176.300 -0.129 0.000 1.131 192 R CA 1.464 57.434 56.100 -0.216 0.000 0.960 192 R CB -0.127 29.944 30.300 -0.381 0.000 0.856 192 R HN 0.150 nan 8.270 nan 0.000 0.436 193 V N 1.452 121.295 119.914 -0.117 0.000 2.343 193 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 193 V C 2.371 178.430 176.094 -0.057 0.000 1.051 193 V CA 1.613 63.871 62.300 -0.070 0.000 1.036 193 V CB -0.355 31.433 31.823 -0.058 0.000 0.654 193 V HN 0.338 nan 8.190 nan 0.000 0.451 194 L N -0.372 120.814 121.223 -0.061 0.000 2.046 194 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 194 L C 2.619 179.451 176.870 -0.062 0.000 1.077 194 L CA 1.625 56.434 54.840 -0.050 0.000 0.747 194 L CB -0.570 41.462 42.059 -0.044 0.000 0.896 194 L HN 0.302 nan 8.230 nan 0.000 0.432 195 S N -0.560 115.092 115.700 -0.080 0.000 2.368 195 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 195 S C 1.818 176.349 174.600 -0.115 0.000 1.030 195 S CA 1.131 59.270 58.200 -0.101 0.000 0.999 195 S CB -0.194 62.939 63.200 -0.111 0.000 0.844 195 S HN 0.430 nan 8.310 nan 0.000 0.459 196 E N 0.732 120.876 120.200 -0.093 0.000 2.077 196 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 196 E C 1.783 178.362 176.600 -0.035 0.000 0.989 196 E CA 1.305 57.668 56.400 -0.062 0.000 0.800 196 E CB -0.236 29.473 29.700 0.014 0.000 0.746 196 E HN 0.452 nan 8.360 nan 0.000 0.452 197 D N 0.427 120.807 120.400 -0.033 0.000 2.097 197 D HA -0.128 4.511 4.640 -0.001 0.000 0.195 197 D C 1.905 178.186 176.300 -0.031 0.000 0.989 197 D CA 1.564 55.551 54.000 -0.022 0.000 0.827 197 D CB -0.019 40.769 40.800 -0.021 0.000 0.966 197 D HN 0.133 nan 8.370 nan 0.000 0.456 198 A N -0.019 122.772 122.820 -0.049 0.000 1.933 198 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 198 A C 2.399 179.947 177.584 -0.060 0.000 1.175 198 A CA 1.044 53.048 52.037 -0.055 0.000 0.628 198 A CB -0.762 18.195 19.000 -0.071 0.000 0.814 198 A HN 0.379 nan 8.150 nan 0.000 0.444 199 I N -0.270 120.252 120.570 -0.081 0.000 2.226 199 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 199 I C 2.947 179.050 176.117 -0.024 0.000 1.100 199 I CA 1.063 62.314 61.300 -0.081 0.000 1.374 199 I CB -0.262 37.637 38.000 -0.168 0.000 1.057 199 I HN 0.362 nan 8.210 nan 0.000 0.413 200 A N 0.595 123.413 122.820 -0.004 0.000 1.898 200 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 200 A C 2.452 180.037 177.584 0.002 0.000 1.181 200 A CA 2.376 54.422 52.037 0.014 0.000 0.620 200 A CB -1.163 17.850 19.000 0.021 0.000 0.819 200 A HN 0.515 nan 8.150 nan 0.000 0.442 201 T N -2.615 111.934 114.554 -0.008 0.000 2.904 201 T HA 0.176 4.526 4.350 -0.001 0.000 0.267 201 T C 1.882 176.575 174.700 -0.012 0.000 1.059 201 T CA 1.400 63.495 62.100 -0.009 0.000 1.137 201 T CB -0.464 68.398 68.868 -0.011 0.000 0.879 201 T HN 0.551 nan 8.240 nan 0.000 0.467 202 A N 2.220 125.028 122.820 -0.021 0.000 2.024 202 A HA -0.057 4.263 4.320 -0.001 0.000 0.220 202 A C 2.667 180.243 177.584 -0.013 0.000 1.164 202 A CA 2.206 54.229 52.037 -0.023 0.000 0.643 202 A CB -1.547 17.431 19.000 -0.037 0.000 0.806 202 A HN 0.779 nan 8.150 nan 0.000 0.451 203 T N -2.525 112.025 114.554 -0.006 0.000 3.098 203 T HA -0.025 4.325 4.350 -0.001 0.000 0.266 203 T C 1.230 175.930 174.700 0.001 0.000 1.145 203 T CA 1.391 63.490 62.100 -0.000 0.000 1.092 203 T CB -0.249 68.623 68.868 0.007 0.000 0.908 203 T HN 0.659 nan 8.240 nan 0.000 0.526 204 E N 0.916 121.116 120.200 -0.001 0.000 2.400 204 E HA 0.117 4.467 4.350 -0.001 0.000 0.195 204 E C 0.446 177.047 176.600 0.001 0.000 1.012 204 E CA 0.233 56.633 56.400 0.001 0.000 0.875 204 E CB 0.290 29.991 29.700 0.002 0.000 0.859 204 E HN 0.739 nan 8.360 nan 0.000 0.498 205 K N 0.835 121.235 120.400 -0.001 0.000 2.426 205 K HA 0.500 4.820 4.320 -0.001 0.000 0.251 205 K C -3.106 173.493 176.600 -0.001 0.000 0.941 205 K CA -2.293 53.995 56.287 0.001 0.000 0.808 205 K CB 1.768 34.268 32.500 0.001 0.000 1.265 205 K HN -0.328 nan 8.250 nan 0.000 0.432 206 P HA -0.016 nan 4.420 nan 0.000 0.270 206 P C -0.765 176.534 177.300 -0.001 0.000 1.223 206 P CA -0.673 62.428 63.100 0.002 0.000 0.785 206 P CB 0.350 32.054 31.700 0.008 0.000 0.923 207 L N 2.361 123.582 121.223 -0.004 0.000 2.455 207 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 207 L C 0.332 177.201 176.870 -0.002 0.000 1.174 207 L CA 0.903 55.737 54.840 -0.010 0.000 0.869 207 L CB -0.367 41.685 42.059 -0.011 0.000 1.130 207 L HN 0.276 nan 8.230 nan 0.000 0.474 208 K N 3.586 123.982 120.400 -0.006 0.000 2.393 208 K HA 0.487 4.807 4.320 -0.001 0.000 0.241 208 K C -0.844 175.755 176.600 -0.001 0.000 1.055 208 K CA -0.877 55.413 56.287 0.005 0.000 0.951 208 K CB 0.972 33.478 32.500 0.009 0.000 1.285 208 K HN 0.550 nan 8.250 nan 0.000 0.500 209 E N 1.216 121.424 120.200 0.014 0.000 2.171 209 E HA 0.171 4.520 4.350 -0.001 0.000 0.271 209 E C -1.100 175.497 176.600 -0.005 0.000 0.916 209 E CA -0.857 55.550 56.400 0.012 0.000 0.774 209 E CB 1.463 31.197 29.700 0.057 0.000 1.128 209 E HN 0.169 nan 8.360 nan 0.000 0.403 210 L N 3.972 125.144 121.223 -0.086 0.000 2.455 210 L HA 0.029 4.369 4.340 -0.001 0.000 0.272 210 L C -0.376 176.500 176.870 0.010 0.000 1.174 210 L CA 0.440 55.153 54.840 -0.211 0.000 0.869 210 L CB -0.220 41.535 42.059 -0.506 0.000 1.130 210 L HN 0.732 nan 8.230 nan 0.000 0.474 211 W N 3.848 125.196 121.300 0.080 0.000 3.834 211 W HA -0.278 4.382 4.660 -0.000 0.000 0.320 211 W C 0.465 177.022 176.519 0.063 0.000 1.201 211 W CA 0.922 58.314 57.345 0.077 0.000 0.701 211 W CB -1.911 27.587 29.460 0.063 0.000 2.264 211 W HN 0.735 nan 8.180 nan 0.000 1.413 212 K N 0.000 120.543 120.400 0.238 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.384 56.287 0.161 0.000 0.838 212 K CB 0.000 32.585 32.500 0.141 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543