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 3ai2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELHVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 D N 4.708 125.117 120.400 0.016 0.000 2.383 2 D HA 0.243 4.879 4.640 -0.006 0.000 0.252 2 D C 0.744 177.048 176.300 0.008 0.000 1.166 2 D CA -0.013 53.992 54.000 0.008 0.000 0.879 2 D CB 0.974 41.775 40.800 0.003 0.000 1.164 2 D HN 0.654 nan 8.370 nan 0.000 0.462 3 M N 2.219 121.820 119.600 0.002 0.000 2.476 3 M HA 0.143 4.620 4.480 -0.006 0.000 0.262 3 M C 1.473 177.759 176.300 -0.023 0.000 1.111 3 M CA 0.662 55.956 55.300 -0.010 0.000 1.127 3 M CB -0.684 31.916 32.600 -0.001 0.000 1.376 3 M HN 0.689 nan 8.290 nan 0.000 0.465 4 G N 2.660 111.450 108.800 -0.017 0.000 2.198 4 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.260 4 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.260 4 G C 0.589 175.473 174.900 -0.026 0.000 1.025 4 G CA 0.642 45.729 45.100 -0.022 0.000 0.769 4 G HN 0.670 nan 8.290 nan 0.000 0.507 5 I N -2.330 118.227 120.570 -0.021 0.000 3.936 5 I HA 0.540 4.707 4.170 -0.006 0.000 0.330 5 I C 0.837 176.919 176.117 -0.057 0.000 1.509 5 I CA 0.036 61.318 61.300 -0.030 0.000 1.126 5 I CB 0.667 38.674 38.000 0.013 0.000 1.115 5 I HN 0.134 nan 8.210 nan 0.000 0.424 6 S N 1.773 117.441 115.700 -0.054 0.000 2.537 6 S HA 0.399 4.865 4.470 -0.006 0.000 0.286 6 S C 1.460 175.995 174.600 -0.109 0.000 1.299 6 S CA 1.098 59.249 58.200 -0.082 0.000 1.067 6 S CB 0.217 63.388 63.200 -0.048 0.000 0.864 6 S HN 1.006 nan 8.310 nan 0.000 0.494 7 G N 3.982 112.653 108.800 -0.216 0.000 2.199 7 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.254 7 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.254 7 G C 0.103 174.926 174.900 -0.127 0.000 0.982 7 G CA 0.376 45.365 45.100 -0.186 0.000 0.632 7 G HN 0.723 nan 8.290 nan 0.000 0.529 8 K N -0.050 120.255 120.400 -0.159 0.000 2.219 8 K HA 0.515 4.831 4.320 -0.006 0.000 0.258 8 K C 0.120 176.590 176.600 -0.216 0.000 1.008 8 K CA -0.282 55.918 56.287 -0.146 0.000 0.928 8 K CB 1.625 34.041 32.500 -0.140 0.000 0.983 8 K HN 0.034 nan 8.250 nan 0.000 0.484 9 V N 1.828 121.592 119.914 -0.250 0.000 2.347 9 V HA 0.334 4.450 4.120 -0.006 0.000 0.280 9 V C -0.405 175.463 176.094 -0.376 0.000 1.021 9 V CA -0.744 61.313 62.300 -0.406 0.000 0.847 9 V CB 1.054 32.561 31.823 -0.526 0.000 0.990 9 V HN 0.826 nan 8.190 nan 0.000 0.444 10 A N 5.301 127.875 122.820 -0.410 0.000 2.287 10 A HA 0.766 5.082 4.320 -0.006 0.000 0.317 10 A C -0.574 176.823 177.584 -0.312 0.000 1.220 10 A CA -0.487 51.270 52.037 -0.467 0.000 0.835 10 A CB 1.185 19.686 19.000 -0.831 0.000 1.180 10 A HN 0.611 nan 8.150 nan 0.000 0.500 11 V N 4.078 123.851 119.914 -0.235 0.000 2.406 11 V HA 0.316 4.432 4.120 -0.006 0.000 0.272 11 V C -0.569 175.462 176.094 -0.104 0.000 1.043 11 V CA 0.058 62.279 62.300 -0.131 0.000 0.915 11 V CB 0.655 32.425 31.823 -0.088 0.000 0.988 11 V HN 0.677 nan 8.190 nan 0.000 0.466 12 I N 4.637 125.171 120.570 -0.060 0.000 2.410 12 I HA 0.356 4.522 4.170 -0.006 0.000 0.286 12 I C 0.581 176.689 176.117 -0.015 0.000 1.009 12 I CA -0.158 61.125 61.300 -0.027 0.000 1.111 12 I CB 2.050 40.053 38.000 0.005 0.000 1.262 12 I HN 0.691 nan 8.210 nan 0.000 0.443 13 T N 1.882 116.429 114.554 -0.012 0.000 2.897 13 T HA 0.553 4.899 4.350 -0.006 0.000 0.294 13 T C 0.898 175.597 174.700 -0.001 0.000 1.004 13 T CA -0.037 62.059 62.100 -0.007 0.000 1.106 13 T CB 1.254 70.117 68.868 -0.007 0.000 0.949 13 T HN 1.276 nan 8.240 nan 0.000 0.520 14 G N 2.012 110.813 108.800 0.002 0.000 2.298 14 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.287 14 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.287 14 G C 0.343 175.247 174.900 0.007 0.000 1.075 14 G CA 0.098 45.204 45.100 0.009 0.000 0.960 14 G HN 1.656 nan 8.290 nan 0.000 0.502 15 S N -1.212 114.493 115.700 0.008 0.000 2.601 15 S HA 0.416 4.882 4.470 -0.006 0.000 0.244 15 S C 1.754 176.366 174.600 0.020 0.000 1.001 15 S CA 0.769 58.974 58.200 0.009 0.000 0.984 15 S CB 0.666 63.873 63.200 0.010 0.000 0.842 15 S HN 1.362 nan 8.310 nan 0.000 0.474 16 S N 1.129 116.842 115.700 0.023 0.000 2.528 16 S HA 0.271 4.737 4.470 -0.006 0.000 0.219 16 S C 0.789 175.406 174.600 0.029 0.000 0.985 16 S CA 0.304 58.521 58.200 0.029 0.000 0.914 16 S CB -0.329 62.888 63.200 0.030 0.000 0.776 16 S HN 0.801 nan 8.310 nan 0.000 0.526 17 S N -1.432 114.284 115.700 0.026 0.000 2.661 17 S HA 0.723 5.190 4.470 -0.006 0.000 0.268 17 S C 0.561 175.180 174.600 0.031 0.000 1.162 17 S CA -0.434 57.784 58.200 0.030 0.000 0.817 17 S CB 0.544 63.761 63.200 0.029 0.000 1.141 17 S HN 1.479 nan 8.310 nan 0.000 0.477 18 G N 1.118 109.943 108.800 0.041 0.000 2.614 18 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.303 18 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.303 18 G C 0.702 175.623 174.900 0.035 0.000 1.270 18 G CA 0.564 45.697 45.100 0.055 0.000 0.988 18 G HN 1.238 nan 8.290 nan 0.000 0.551 19 I N 1.672 122.261 120.570 0.032 0.000 2.286 19 I HA -0.065 4.101 4.170 -0.006 0.000 0.248 19 I C 3.062 179.119 176.117 -0.101 0.000 1.115 19 I CA 1.889 63.176 61.300 -0.021 0.000 1.392 19 I CB -0.626 37.369 38.000 -0.008 0.000 1.065 19 I HN 0.628 nan 8.210 nan 0.000 0.418 20 G N 0.728 109.484 108.800 -0.073 0.000 2.422 20 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.218 20 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.218 20 G C 1.617 176.488 174.900 -0.048 0.000 1.146 20 G CA 0.565 45.614 45.100 -0.085 0.000 0.769 20 G HN 0.281 nan 8.290 nan 0.000 0.547 21 L N 1.097 122.311 121.223 -0.015 0.000 2.131 21 L HA 0.356 4.692 4.340 -0.006 0.000 0.206 21 L C 2.924 179.795 176.870 0.001 0.000 1.087 21 L CA 1.855 56.701 54.840 0.011 0.000 0.767 21 L CB -0.642 41.436 42.059 0.030 0.000 0.917 21 L HN 0.187 nan 8.230 nan 0.000 0.441 22 A N -0.219 122.590 122.820 -0.017 0.000 1.933 22 A HA -0.141 4.175 4.320 -0.006 0.000 0.218 22 A C 2.255 179.786 177.584 -0.087 0.000 1.175 22 A CA 1.974 53.995 52.037 -0.028 0.000 0.628 22 A CB -0.786 18.206 19.000 -0.014 0.000 0.814 22 A HN 0.507 nan 8.150 nan 0.000 0.444 23 I N -0.384 120.105 120.570 -0.134 0.000 2.202 23 I HA -0.242 3.924 4.170 -0.006 0.000 0.242 23 I C 2.994 179.082 176.117 -0.048 0.000 1.091 23 I CA 0.941 62.129 61.300 -0.187 0.000 1.368 23 I CB -0.360 37.465 38.000 -0.291 0.000 1.058 23 I HN 0.346 nan 8.210 nan 0.000 0.410 24 A N 0.636 123.482 122.820 0.043 0.000 1.892 24 A HA -0.268 4.048 4.320 -0.006 0.000 0.218 24 A C 2.198 179.774 177.584 -0.014 0.000 1.188 24 A CA 1.976 54.070 52.037 0.096 0.000 0.631 24 A CB -0.696 18.342 19.000 0.064 0.000 0.822 24 A HN 0.478 nan 8.150 nan 0.000 0.447 25 E N -0.843 119.312 120.200 -0.075 0.000 2.110 25 E HA -0.129 4.217 4.350 -0.006 0.000 0.193 25 E C 2.169 178.501 176.600 -0.446 0.000 0.988 25 E CA 0.748 56.994 56.400 -0.256 0.000 0.804 25 E CB -0.414 29.264 29.700 -0.036 0.000 0.745 25 E HN 0.631 nan 8.360 nan 0.000 0.458 26 G N 0.871 109.497 108.800 -0.291 0.000 2.446 26 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.217 26 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.217 26 G C 1.238 175.913 174.900 -0.376 0.000 1.168 26 G CA 0.606 45.502 45.100 -0.341 0.000 0.771 26 G HN 0.116 nan 8.290 nan 0.000 0.551 27 F N 1.758 121.601 119.950 -0.178 0.000 2.146 27 F HA 0.111 4.634 4.527 -0.007 0.000 0.298 27 F C 3.043 178.706 175.800 -0.227 0.000 1.096 27 F CA 0.610 58.511 58.000 -0.164 0.000 1.275 27 F CB -0.705 38.219 39.000 -0.126 0.000 1.008 27 F HN 0.245 nan 8.300 nan 0.000 0.480 28 A N -0.226 122.515 122.820 -0.132 0.000 1.908 28 A HA -0.268 4.049 4.320 -0.006 0.000 0.218 28 A C 2.223 179.581 177.584 -0.376 0.000 1.181 28 A CA 2.030 53.908 52.037 -0.266 0.000 0.627 28 A CB -0.669 18.113 19.000 -0.362 0.000 0.818 28 A HN 0.182 nan 8.150 nan 0.000 0.445 29 K N 0.369 120.390 120.400 -0.631 0.000 2.097 29 K HA -0.094 4.222 4.320 -0.006 0.000 0.206 29 K C 1.327 177.857 176.600 -0.117 0.000 1.049 29 K CA 1.514 57.586 56.287 -0.358 0.000 0.933 29 K CB -0.233 32.076 32.500 -0.318 0.000 0.717 29 K HN 0.453 nan 8.250 nan 0.000 0.442 30 E N -0.600 119.533 120.200 -0.113 0.000 2.494 30 E HA 0.085 4.431 4.350 -0.006 0.000 0.193 30 E C 0.537 177.112 176.600 -0.041 0.000 1.074 30 E CA 0.654 57.026 56.400 -0.047 0.000 0.867 30 E CB 0.043 29.729 29.700 -0.023 0.000 0.924 30 E HN 0.510 nan 8.360 nan 0.000 0.502 31 G N 1.061 109.825 108.800 -0.059 0.000 2.141 31 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.242 31 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.242 31 G C 0.461 175.240 174.900 -0.201 0.000 0.982 31 G CA 0.164 45.211 45.100 -0.088 0.000 0.662 31 G HN 0.481 nan 8.290 nan 0.000 0.527 32 A N 0.712 123.440 122.820 -0.152 0.000 2.371 32 A HA 0.643 4.959 4.320 -0.006 0.000 0.257 32 A C 0.544 177.966 177.584 -0.269 0.000 1.089 32 A CA -0.366 51.532 52.037 -0.232 0.000 0.794 32 A CB 0.252 19.178 19.000 -0.123 0.000 1.029 32 A HN 0.447 nan 8.150 nan 0.000 0.488 33 H N 1.213 120.206 119.070 -0.128 0.000 2.562 33 H HA 0.363 4.915 4.556 -0.006 0.000 0.352 33 H C -0.226 174.958 175.328 -0.239 0.000 1.125 33 H CA -0.132 55.829 56.048 -0.146 0.000 1.379 33 H CB 0.808 30.435 29.762 -0.226 0.000 1.464 33 H HN 0.364 nan 8.280 nan 0.000 0.563 34 I N 2.652 123.224 120.570 0.003 0.000 2.465 34 I HA 0.127 4.293 4.170 -0.006 0.000 0.291 34 I C -0.031 176.090 176.117 0.008 0.000 1.014 34 I CA -0.787 60.490 61.300 -0.037 0.000 1.093 34 I CB 1.783 39.803 38.000 0.034 0.000 1.267 34 I HN 0.163 nan 8.210 nan 0.000 0.431 35 V N 6.665 126.559 119.914 -0.034 0.000 2.333 35 V HA 0.390 4.506 4.120 -0.006 0.000 0.274 35 V C 0.293 176.401 176.094 0.023 0.000 1.028 35 V CA -0.564 61.763 62.300 0.045 0.000 0.851 35 V CB 1.476 33.325 31.823 0.043 0.000 1.000 35 V HN 0.434 nan 8.190 nan 0.000 0.456 36 L N 5.549 126.798 121.223 0.045 0.000 2.312 36 L HA 0.637 4.973 4.340 -0.006 0.000 0.281 36 L C -0.561 176.327 176.870 0.030 0.000 1.070 36 L CA -0.558 54.302 54.840 0.033 0.000 0.805 36 L CB 1.743 43.826 42.059 0.040 0.000 1.174 36 L HN 0.368 nan 8.230 nan 0.000 0.434 37 V N 2.475 122.400 119.914 0.018 0.000 2.525 37 V HA 0.883 4.999 4.120 -0.006 0.000 0.299 37 V C -0.174 175.926 176.094 0.010 0.000 1.034 37 V CA -0.414 61.893 62.300 0.013 0.000 0.863 37 V CB 1.437 33.262 31.823 0.003 0.000 0.999 37 V HN 0.945 nan 8.190 nan 0.000 0.423 38 A N 4.275 127.102 122.820 0.012 0.000 2.586 38 A HA 0.731 5.048 4.320 -0.006 0.000 0.290 38 A C 0.151 177.740 177.584 0.009 0.000 1.086 38 A CA -0.647 51.396 52.037 0.010 0.000 0.665 38 A CB 1.422 20.433 19.000 0.018 0.000 1.279 38 A HN 0.636 nan 8.150 nan 0.000 0.423 39 R N -0.125 120.378 120.500 0.006 0.000 2.080 39 R HA 0.045 4.381 4.340 -0.006 0.000 0.222 39 R C 0.160 176.466 176.300 0.010 0.000 1.107 39 R CA 0.844 56.947 56.100 0.004 0.000 0.980 39 R CB -0.049 30.252 30.300 0.001 0.000 0.879 39 R HN 0.747 nan 8.270 nan 0.000 0.439 40 Q N 1.161 120.970 119.800 0.014 0.000 2.296 40 Q HA 0.047 4.383 4.340 -0.006 0.000 0.263 40 Q C 0.908 176.924 176.000 0.026 0.000 1.026 40 Q CA -0.343 55.470 55.803 0.016 0.000 0.912 40 Q CB 1.739 30.487 28.738 0.016 0.000 1.198 40 Q HN 0.065 nan 8.270 nan 0.000 0.407 41 V N 3.003 122.930 119.914 0.023 0.000 2.343 41 V HA -0.278 3.839 4.120 -0.006 0.000 0.247 41 V C 1.487 177.616 176.094 0.059 0.000 1.051 41 V CA 2.365 64.685 62.300 0.033 0.000 1.036 41 V CB -0.265 31.564 31.823 0.009 0.000 0.654 41 V HN 0.818 nan 8.190 nan 0.000 0.451 42 D N -0.720 119.706 120.400 0.043 0.000 2.123 42 D HA -0.127 4.509 4.640 -0.006 0.000 0.200 42 D C 2.437 178.787 176.300 0.084 0.000 0.976 42 D CA 0.759 54.798 54.000 0.065 0.000 0.831 42 D CB -0.065 40.755 40.800 0.034 0.000 0.974 42 D HN 0.140 nan 8.370 nan 0.000 0.469 43 R N -0.096 120.437 120.500 0.054 0.000 2.120 43 R HA -0.070 4.266 4.340 -0.006 0.000 0.234 43 R C 2.261 178.595 176.300 0.056 0.000 1.123 43 R CA 0.586 56.714 56.100 0.048 0.000 0.975 43 R CB -0.200 30.119 30.300 0.031 0.000 0.866 43 R HN 0.299 nan 8.270 nan 0.000 0.446 44 L N -0.541 120.722 121.223 0.066 0.000 2.027 44 L HA -0.205 4.131 4.340 -0.006 0.000 0.206 44 L C 2.251 179.167 176.870 0.077 0.000 1.074 44 L CA 1.696 56.575 54.840 0.064 0.000 0.745 44 L CB -0.442 41.656 42.059 0.066 0.000 0.898 44 L HN 0.313 nan 8.230 nan 0.000 0.433 45 H N 0.052 119.134 119.070 0.020 0.000 2.352 45 H HA -0.278 4.274 4.556 -0.006 0.000 0.299 45 H C 2.197 177.540 175.328 0.024 0.000 1.097 45 H CA 2.368 58.429 56.048 0.021 0.000 1.311 45 H CB 0.131 29.901 29.762 0.014 0.000 1.377 45 H HN 0.424 nan 8.280 nan 0.000 0.504 46 E N -0.319 119.917 120.200 0.059 0.000 2.072 46 E HA -0.150 4.196 4.350 -0.006 0.000 0.191 46 E C 2.280 178.876 176.600 -0.007 0.000 0.985 46 E CA 0.910 57.320 56.400 0.017 0.000 0.801 46 E CB -0.256 29.472 29.700 0.047 0.000 0.750 46 E HN 0.535 nan 8.360 nan 0.000 0.452 47 A N 1.359 124.186 122.820 0.012 0.000 1.902 47 A HA -0.059 4.257 4.320 -0.006 0.000 0.217 47 A C 2.456 180.048 177.584 0.013 0.000 1.181 47 A CA 1.793 53.845 52.037 0.024 0.000 0.623 47 A CB -0.865 18.156 19.000 0.035 0.000 0.818 47 A HN 0.444 nan 8.150 nan 0.000 0.443 48 A N -0.407 122.400 122.820 -0.022 0.000 1.902 48 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 48 A C 2.282 179.831 177.584 -0.058 0.000 1.181 48 A CA 1.675 53.692 52.037 -0.034 0.000 0.623 48 A CB -0.514 18.444 19.000 -0.070 0.000 0.818 48 A HN 0.525 nan 8.150 nan 0.000 0.443 49 R N -0.350 120.072 120.500 -0.129 0.000 2.092 49 R HA -0.109 4.227 4.340 -0.006 0.000 0.231 49 R C 2.421 178.695 176.300 -0.043 0.000 1.119 49 R CA 1.765 57.798 56.100 -0.111 0.000 0.970 49 R CB -0.316 29.901 30.300 -0.138 0.000 0.864 49 R HN 0.520 nan 8.270 nan 0.000 0.440 50 S N 0.316 116.003 115.700 -0.021 0.000 2.387 50 S HA -0.042 4.424 4.470 -0.006 0.000 0.226 50 S C 2.054 176.661 174.600 0.011 0.000 1.026 50 S CA 0.706 58.899 58.200 -0.011 0.000 0.972 50 S CB -0.093 63.114 63.200 0.011 0.000 0.814 50 S HN 0.349 nan 8.310 nan 0.000 0.477 51 L N 1.004 122.286 121.223 0.097 0.000 1.994 51 L HA -0.082 4.255 4.340 -0.006 0.000 0.208 51 L C 2.741 179.726 176.870 0.191 0.000 1.071 51 L CA 1.514 56.502 54.840 0.247 0.000 0.745 51 L CB -0.497 41.699 42.059 0.229 0.000 0.892 51 L HN 0.269 nan 8.230 nan 0.000 0.431 52 K N -0.041 120.420 120.400 0.100 0.000 2.074 52 K HA -0.225 4.092 4.320 -0.006 0.000 0.209 52 K C 2.006 178.622 176.600 0.027 0.000 1.048 52 K CA 1.682 58.014 56.287 0.074 0.000 0.926 52 K CB -0.150 32.373 32.500 0.039 0.000 0.713 52 K HN 0.396 nan 8.250 nan 0.000 0.444 53 E N 0.428 120.614 120.200 -0.024 0.000 2.112 53 E HA -0.099 4.247 4.350 -0.006 0.000 0.190 53 E C 1.843 178.357 176.600 -0.144 0.000 0.979 53 E CA 0.840 57.201 56.400 -0.065 0.000 0.814 53 E CB 0.209 29.871 29.700 -0.065 0.000 0.762 53 E HN 0.230 nan 8.360 nan 0.000 0.460 54 K N -0.353 119.878 120.400 -0.281 0.000 2.137 54 K HA 0.009 4.325 4.320 -0.006 0.000 0.202 54 K C 1.225 177.408 176.600 -0.695 0.000 1.052 54 K CA 0.807 56.734 56.287 -0.600 0.000 0.961 54 K CB 0.231 32.138 32.500 -0.988 0.000 0.741 54 K HN 0.056 nan 8.250 nan 0.000 0.452 55 F N -0.706 119.257 119.950 0.021 0.000 2.724 55 F HA 0.286 4.809 4.527 -0.007 0.000 0.306 55 F C 1.203 177.023 175.800 0.032 0.000 1.100 55 F CA -0.014 58.001 58.000 0.025 0.000 1.255 55 F CB 0.521 39.537 39.000 0.027 0.000 1.072 55 F HN 0.076 nan 8.300 nan 0.000 0.589 56 G N 1.737 110.625 108.800 0.147 0.000 2.225 56 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.267 56 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.267 56 G C 0.187 175.182 174.900 0.158 0.000 1.024 56 G CA 0.353 45.523 45.100 0.118 0.000 0.784 56 G HN 0.465 nan 8.290 nan 0.000 0.507 57 V N -3.600 116.434 119.914 0.201 0.000 3.109 57 V HA 0.799 4.915 4.120 -0.006 0.000 0.317 57 V C 0.876 177.135 176.094 0.274 0.000 1.074 57 V CA -1.664 60.786 62.300 0.250 0.000 1.033 57 V CB 1.072 33.010 31.823 0.191 0.000 1.111 57 V HN 0.353 nan 8.190 nan 0.000 0.458 58 R N 0.745 121.487 120.500 0.403 0.000 2.491 58 R HA 0.623 4.959 4.340 -0.006 0.000 0.283 58 R C -1.087 175.367 176.300 0.257 0.000 1.072 58 R CA -0.327 55.915 56.100 0.236 0.000 1.048 58 R CB 1.152 31.511 30.300 0.099 0.000 0.983 58 R HN 0.640 nan 8.270 nan 0.000 0.450 59 V N 4.544 124.567 119.914 0.180 0.000 2.531 59 V HA 0.291 4.407 4.120 -0.006 0.000 0.301 59 V C -0.877 175.304 176.094 0.146 0.000 1.034 59 V CA -0.949 61.447 62.300 0.160 0.000 0.865 59 V CB 1.691 33.575 31.823 0.101 0.000 0.995 59 V HN 0.482 nan 8.190 nan 0.000 0.424 60 L N 4.348 125.685 121.223 0.190 0.000 2.307 60 L HA 0.672 5.008 4.340 -0.006 0.000 0.284 60 L C -0.169 176.764 176.870 0.104 0.000 1.023 60 L CA 0.137 55.065 54.840 0.148 0.000 0.810 60 L CB 1.607 43.812 42.059 0.244 0.000 1.231 60 L HN 0.719 nan 8.230 nan 0.000 0.423 61 E N 4.031 124.276 120.200 0.075 0.000 2.175 61 E HA 0.573 4.919 4.350 -0.006 0.000 0.278 61 E C -1.259 175.375 176.600 0.057 0.000 0.969 61 E CA -0.722 55.718 56.400 0.067 0.000 0.796 61 E CB 2.149 31.897 29.700 0.081 0.000 1.104 61 E HN 0.439 nan 8.360 nan 0.000 0.395 62 V N 2.139 122.081 119.914 0.047 0.000 2.357 62 V HA 0.439 4.556 4.120 -0.006 0.000 0.281 62 V C -0.378 175.731 176.094 0.025 0.000 1.015 62 V CA -0.896 61.424 62.300 0.033 0.000 0.827 62 V CB 1.366 33.206 31.823 0.029 0.000 1.018 62 V HN 0.771 nan 8.190 nan 0.000 0.432 63 A N 5.636 128.470 122.820 0.023 0.000 2.478 63 A HA 0.807 5.123 4.320 -0.006 0.000 0.327 63 A C -0.113 177.475 177.584 0.007 0.000 1.431 63 A CA -0.248 51.800 52.037 0.018 0.000 1.014 63 A CB 0.208 19.221 19.000 0.023 0.000 1.143 63 A HN 1.385 nan 8.150 nan 0.000 0.532 64 V N -1.059 118.855 119.914 -0.000 0.000 3.226 64 V HA 0.602 4.719 4.120 -0.006 0.000 0.304 64 V C -1.114 174.968 176.094 -0.021 0.000 1.336 64 V CA -1.093 61.201 62.300 -0.010 0.000 1.066 64 V CB 1.855 33.671 31.823 -0.012 0.000 1.087 64 V HN 0.481 nan 8.190 nan 0.000 0.451 65 D N 0.952 121.333 120.400 -0.032 0.000 2.380 65 D HA 0.364 5.000 4.640 -0.006 0.000 0.230 65 D C 1.049 177.305 176.300 -0.073 0.000 1.154 65 D CA 0.219 54.186 54.000 -0.054 0.000 0.859 65 D CB 1.619 42.386 40.800 -0.054 0.000 1.045 65 D HN 0.877 nan 8.370 nan 0.000 0.495 66 V N 2.347 122.211 119.914 -0.083 0.000 3.444 66 V HA 0.099 4.215 4.120 -0.006 0.000 0.271 66 V C 1.709 177.720 176.094 -0.137 0.000 1.188 66 V CA 1.106 63.351 62.300 -0.091 0.000 1.168 66 V CB -0.700 31.079 31.823 -0.074 0.000 0.810 66 V HN 0.475 nan 8.190 nan 0.000 0.500 67 A N 1.118 123.829 122.820 -0.182 0.000 2.235 67 A HA 0.240 4.557 4.320 -0.006 0.000 0.208 67 A C 1.331 178.808 177.584 -0.178 0.000 1.172 67 A CA 0.997 52.887 52.037 -0.246 0.000 0.786 67 A CB -0.685 18.073 19.000 -0.403 0.000 0.804 67 A HN 0.792 nan 8.150 nan 0.000 0.479 68 T N -5.157 109.324 114.554 -0.122 0.000 2.912 68 T HA 0.546 4.892 4.350 -0.006 0.000 0.288 68 T C -2.272 172.386 174.700 -0.069 0.000 1.030 68 T CA -1.932 60.118 62.100 -0.083 0.000 1.020 68 T CB 2.053 70.886 68.868 -0.057 0.000 1.056 68 T HN -0.094 nan 8.240 nan 0.000 0.480 69 P HA -0.007 nan 4.420 nan 0.000 0.217 69 P C 1.068 178.349 177.300 -0.032 0.000 1.150 69 P CA 0.940 64.014 63.100 -0.042 0.000 0.832 69 P CB 0.143 31.826 31.700 -0.028 0.000 0.787 70 E N -0.454 119.730 120.200 -0.027 0.000 2.106 70 E HA -0.067 4.280 4.350 -0.006 0.000 0.192 70 E C 2.297 178.884 176.600 -0.022 0.000 0.984 70 E CA 1.464 57.852 56.400 -0.020 0.000 0.806 70 E CB -1.380 28.311 29.700 -0.016 0.000 0.750 70 E HN 0.210 nan 8.360 nan 0.000 0.458 71 G N 0.439 109.221 108.800 -0.030 0.000 2.421 71 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.216 71 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.216 71 G C 1.747 176.630 174.900 -0.028 0.000 1.171 71 G CA 0.933 46.015 45.100 -0.030 0.000 0.775 71 G HN 0.188 nan 8.290 nan 0.000 0.543 72 V N 1.504 121.396 119.914 -0.037 0.000 2.332 72 V HA -0.178 3.939 4.120 -0.006 0.000 0.248 72 V C 2.608 178.690 176.094 -0.019 0.000 1.055 72 V CA 2.212 64.492 62.300 -0.033 0.000 1.038 72 V CB -0.441 31.355 31.823 -0.046 0.000 0.651 72 V HN 0.294 nan 8.190 nan 0.000 0.450 73 D N 0.492 120.881 120.400 -0.018 0.000 2.123 73 D HA -0.170 4.467 4.640 -0.006 0.000 0.196 73 D C 2.229 178.526 176.300 -0.005 0.000 0.992 73 D CA 1.741 55.735 54.000 -0.010 0.000 0.833 73 D CB -0.379 40.415 40.800 -0.010 0.000 0.954 73 D HN 0.467 nan 8.370 nan 0.000 0.455 74 A N 0.662 123.478 122.820 -0.007 0.000 1.902 74 A HA -0.141 4.175 4.320 -0.006 0.000 0.217 74 A C 2.580 180.166 177.584 0.004 0.000 1.181 74 A CA 1.326 53.361 52.037 -0.002 0.000 0.623 74 A CB -0.783 18.214 19.000 -0.004 0.000 0.818 74 A HN 0.147 nan 8.150 nan 0.000 0.443 75 V N -0.373 119.543 119.914 0.002 0.000 2.255 75 V HA -0.256 3.860 4.120 -0.006 0.000 0.247 75 V C 2.583 178.687 176.094 0.017 0.000 1.051 75 V CA 2.107 64.413 62.300 0.010 0.000 1.018 75 V CB -0.900 30.924 31.823 0.001 0.000 0.641 75 V HN 0.371 nan 8.190 nan 0.000 0.445 76 V N 0.044 119.964 119.914 0.010 0.000 2.332 76 V HA -0.272 3.844 4.120 -0.006 0.000 0.248 76 V C 2.587 178.692 176.094 0.019 0.000 1.055 76 V CA 2.347 64.655 62.300 0.014 0.000 1.038 76 V CB -0.636 31.191 31.823 0.007 0.000 0.651 76 V HN 0.635 nan 8.190 nan 0.000 0.450 77 E N 0.553 120.761 120.200 0.012 0.000 2.106 77 E HA -0.148 4.198 4.350 -0.006 0.000 0.192 77 E C 2.270 178.876 176.600 0.011 0.000 0.984 77 E CA 1.800 58.205 56.400 0.009 0.000 0.806 77 E CB -0.360 29.340 29.700 0.002 0.000 0.750 77 E HN 0.577 nan 8.360 nan 0.000 0.458 78 S N -0.525 115.185 115.700 0.017 0.000 2.368 78 S HA -0.106 4.360 4.470 -0.006 0.000 0.224 78 S C 2.066 176.695 174.600 0.048 0.000 1.029 78 S CA 1.075 59.286 58.200 0.018 0.000 0.988 78 S CB -0.339 62.878 63.200 0.027 0.000 0.838 78 S HN 0.164 nan 8.310 nan 0.000 0.462 79 V N 2.227 122.194 119.914 0.087 0.000 2.287 79 V HA -0.208 3.908 4.120 -0.006 0.000 0.248 79 V C 2.590 178.758 176.094 0.125 0.000 1.053 79 V CA 1.905 64.302 62.300 0.162 0.000 1.027 79 V CB -0.658 31.232 31.823 0.112 0.000 0.646 79 V HN 0.396 nan 8.190 nan 0.000 0.447 80 R N -0.135 120.402 120.500 0.062 0.000 2.082 80 R HA -0.201 4.136 4.340 -0.006 0.000 0.234 80 R C 2.696 179.004 176.300 0.014 0.000 1.136 80 R CA 2.061 58.185 56.100 0.040 0.000 0.935 80 R CB -0.669 29.643 30.300 0.021 0.000 0.842 80 R HN 0.470 nan 8.270 nan 0.000 0.430 81 S N -0.291 115.402 115.700 -0.011 0.000 2.368 81 S HA -0.159 4.308 4.470 -0.006 0.000 0.226 81 S C 1.960 176.493 174.600 -0.111 0.000 1.044 81 S CA 2.094 60.264 58.200 -0.049 0.000 1.062 81 S CB -0.176 62.995 63.200 -0.048 0.000 0.931 81 S HN 0.467 nan 8.310 nan 0.000 0.440 82 S N -0.697 114.896 115.700 -0.178 0.000 2.406 82 S HA 0.209 4.675 4.470 -0.006 0.000 0.224 82 S C 1.002 175.254 174.600 -0.580 0.000 1.030 82 S CA 0.819 58.746 58.200 -0.455 0.000 0.958 82 S CB -0.144 62.633 63.200 -0.705 0.000 0.811 82 S HN 0.615 nan 8.310 nan 0.000 0.489 83 F N -0.508 119.423 119.950 -0.031 0.000 2.831 83 F HA 0.396 4.919 4.527 -0.006 0.000 0.334 83 F C 1.780 177.568 175.800 -0.019 0.000 1.071 83 F CA 0.259 58.242 58.000 -0.030 0.000 1.172 83 F CB 0.412 39.398 39.000 -0.024 0.000 1.054 83 F HN 0.281 nan 8.300 nan 0.000 0.572 84 G N 0.327 109.206 108.800 0.132 0.000 2.729 84 G HA2 0.041 3.997 3.960 -0.006 0.000 0.216 84 G HA3 0.041 3.997 3.960 -0.006 0.000 0.216 84 G C 0.597 175.544 174.900 0.078 0.000 1.252 84 G CA -0.064 45.084 45.100 0.079 0.000 0.751 84 G HN 0.945 nan 8.290 nan 0.000 0.527 85 G N -0.931 107.930 108.800 0.101 0.000 2.495 85 G HA2 0.785 4.741 3.960 -0.006 0.000 0.294 85 G HA3 0.785 4.741 3.960 -0.006 0.000 0.294 85 G C -0.817 174.100 174.900 0.027 0.000 1.397 85 G CA 0.841 45.974 45.100 0.055 0.000 0.790 85 G HN 1.795 nan 8.290 nan 0.000 0.486 86 A N -0.764 122.046 122.820 -0.018 0.000 2.320 86 A HA 0.714 5.030 4.320 -0.006 0.000 0.334 86 A C 0.266 177.798 177.584 -0.087 0.000 1.147 86 A CA -0.365 51.623 52.037 -0.081 0.000 0.820 86 A CB 1.100 20.051 19.000 -0.083 0.000 1.218 86 A HN 0.484 nan 8.150 nan 0.000 0.482 87 D N 0.365 120.687 120.400 -0.130 0.000 2.324 87 D HA 0.175 4.811 4.640 -0.006 0.000 0.212 87 D C -0.052 176.164 176.300 -0.139 0.000 0.984 87 D CA 1.262 55.192 54.000 -0.118 0.000 0.885 87 D CB 0.439 41.163 40.800 -0.127 0.000 0.996 87 D HN 0.497 nan 8.370 nan 0.000 0.505 88 I N 1.256 121.707 120.570 -0.199 0.000 2.533 88 I HA 0.240 4.407 4.170 -0.006 0.000 0.290 88 I C -1.360 174.629 176.117 -0.214 0.000 1.056 88 I CA -0.966 60.194 61.300 -0.233 0.000 1.057 88 I CB 2.958 40.710 38.000 -0.415 0.000 1.240 88 I HN -0.227 nan 8.210 nan 0.000 0.423 89 L N 8.003 129.139 121.223 -0.145 0.000 2.381 89 L HA 0.666 5.002 4.340 -0.006 0.000 0.274 89 L C -1.324 175.496 176.870 -0.082 0.000 0.988 89 L CA -0.464 54.308 54.840 -0.113 0.000 0.824 89 L CB 1.864 43.875 42.059 -0.081 0.000 1.263 89 L HN 0.315 nan 8.230 nan 0.000 0.410 90 V N 5.321 125.207 119.914 -0.047 0.000 2.350 90 V HA 0.452 4.569 4.120 -0.006 0.000 0.285 90 V C -0.226 175.874 176.094 0.010 0.000 1.014 90 V CA -0.732 61.590 62.300 0.037 0.000 0.831 90 V CB 1.333 33.249 31.823 0.155 0.000 1.000 90 V HN 0.737 nan 8.190 nan 0.000 0.433 91 N N 4.011 122.705 118.700 -0.010 0.000 2.402 91 N HA 0.132 4.868 4.740 -0.006 0.000 0.252 91 N C 0.561 176.121 175.510 0.084 0.000 1.118 91 N CA 0.156 53.225 53.050 0.031 0.000 0.945 91 N CB 1.241 39.770 38.487 0.069 0.000 1.147 91 N HN 0.816 nan 8.380 nan 0.000 0.495 92 N N 1.485 120.218 118.700 0.054 0.000 2.325 92 N HA 0.053 4.789 4.740 -0.006 0.000 0.220 92 N C -0.108 175.441 175.510 0.064 0.000 1.176 92 N CA -0.239 52.842 53.050 0.052 0.000 0.861 92 N CB 0.324 38.797 38.487 -0.024 0.000 1.230 92 N HN 0.416 nan 8.380 nan 0.000 0.479 93 A N 0.196 123.046 122.820 0.050 0.000 2.566 93 A HA 0.503 4.819 4.320 -0.006 0.000 0.245 93 A C 0.681 178.341 177.584 0.127 0.000 1.056 93 A CA 0.951 53.022 52.037 0.057 0.000 0.757 93 A CB -0.743 18.263 19.000 0.010 0.000 0.979 93 A HN 0.542 nan 8.150 nan 0.000 0.508 94 G N -0.263 108.640 108.800 0.171 0.000 2.356 94 G HA2 0.612 4.568 3.960 -0.006 0.000 0.294 94 G HA3 0.612 4.568 3.960 -0.006 0.000 0.294 94 G C -0.883 174.243 174.900 0.376 0.000 1.423 94 G CA 0.303 45.634 45.100 0.385 0.000 0.806 94 G HN 1.370 nan 8.290 nan 0.000 0.527 95 T N -1.449 113.469 114.554 0.608 0.000 2.885 95 T HA 0.642 4.989 4.350 -0.006 0.000 0.322 95 T C 0.602 175.615 174.700 0.522 0.000 1.387 95 T CA 0.619 62.955 62.100 0.393 0.000 1.041 95 T CB 1.149 70.155 68.868 0.230 0.000 1.287 95 T HN 1.768 nan 8.240 nan 0.000 0.491 96 G N 1.914 110.781 108.800 0.112 0.000 2.630 96 G HA2 0.462 4.418 3.960 -0.006 0.000 0.236 96 G HA3 0.462 4.418 3.960 -0.006 0.000 0.236 96 G C 0.341 175.270 174.900 0.048 0.000 1.248 96 G CA 0.341 45.296 45.100 -0.241 0.000 0.844 96 G HN 1.115 nan 8.290 nan 0.000 0.588 97 S N -0.534 115.061 115.700 -0.174 0.000 2.801 97 S HA 0.720 5.186 4.470 -0.006 0.000 0.312 97 S C -0.423 174.082 174.600 -0.159 0.000 1.112 97 S CA -0.873 57.196 58.200 -0.218 0.000 0.943 97 S CB 2.291 65.085 63.200 -0.677 0.000 1.269 97 S HN 0.800 nan 8.310 nan 0.000 0.558 98 N N 1.118 119.719 118.700 -0.166 0.000 3.261 98 N HA 0.220 4.956 4.740 -0.006 0.000 0.227 98 N C -1.736 173.706 175.510 -0.114 0.000 1.338 98 N CA -0.123 52.874 53.050 -0.089 0.000 0.833 98 N CB 0.900 39.339 38.487 -0.081 0.000 1.606 98 N HN 0.932 nan 8.380 nan 0.000 0.649 99 E N 0.168 120.300 120.200 -0.114 0.000 2.427 99 E HA 0.324 4.671 4.350 -0.006 0.000 0.279 99 E C -1.366 175.218 176.600 -0.027 0.000 1.120 99 E CA -0.649 55.702 56.400 -0.082 0.000 0.869 99 E CB 0.335 29.950 29.700 -0.142 0.000 1.393 99 E HN 0.283 nan 8.360 nan 0.000 0.443 100 T N -1.718 112.851 114.554 0.026 0.000 2.925 100 T HA 0.572 4.918 4.350 -0.006 0.000 0.285 100 T C 1.529 176.290 174.700 0.101 0.000 1.021 100 T CA -0.733 61.416 62.100 0.082 0.000 1.042 100 T CB 0.760 69.694 68.868 0.111 0.000 1.037 100 T HN 0.476 nan 8.240 nan 0.000 0.481 101 I N 0.899 121.567 120.570 0.163 0.000 2.286 101 I HA -0.150 4.016 4.170 -0.006 0.000 0.248 101 I C 2.406 178.650 176.117 0.212 0.000 1.115 101 I CA 1.055 62.521 61.300 0.277 0.000 1.392 101 I CB -0.304 37.863 38.000 0.278 0.000 1.065 101 I HN 0.560 nan 8.210 nan 0.000 0.418 102 M N 0.011 119.696 119.600 0.142 0.000 2.213 102 M HA -0.171 4.305 4.480 -0.006 0.000 0.263 102 M C 1.964 178.326 176.300 0.103 0.000 1.062 102 M CA 1.773 57.138 55.300 0.107 0.000 1.105 102 M CB -0.967 31.683 32.600 0.083 0.000 1.385 102 M HN 0.301 nan 8.290 nan 0.000 0.417 103 E N -0.532 119.730 120.200 0.103 0.000 2.340 103 E HA 0.252 4.598 4.350 -0.006 0.000 0.198 103 E C 0.565 177.217 176.600 0.088 0.000 0.961 103 E CA -0.046 56.402 56.400 0.081 0.000 0.905 103 E CB 0.219 29.953 29.700 0.058 0.000 0.884 103 E HN 0.330 nan 8.360 nan 0.000 0.491 104 A N 1.890 124.775 122.820 0.108 0.000 2.498 104 A HA 0.420 4.737 4.320 -0.006 0.000 0.239 104 A C 0.340 178.029 177.584 0.175 0.000 1.068 104 A CA 0.094 52.181 52.037 0.084 0.000 0.766 104 A CB 0.158 19.129 19.000 -0.048 0.000 1.003 104 A HN 0.221 nan 8.150 nan 0.000 0.497 105 A N 2.140 125.035 122.820 0.124 0.000 2.407 105 A HA 0.366 4.682 4.320 -0.006 0.000 0.248 105 A C 0.842 178.592 177.584 0.277 0.000 1.082 105 A CA -0.047 52.082 52.037 0.153 0.000 0.785 105 A CB 0.036 19.090 19.000 0.090 0.000 1.020 105 A HN 0.846 nan 8.150 nan 0.000 0.489 106 D N 1.235 121.784 120.400 0.248 0.000 2.172 106 D HA -0.169 4.468 4.640 -0.006 0.000 0.196 106 D C 1.501 177.970 176.300 0.282 0.000 0.999 106 D CA 2.037 56.202 54.000 0.275 0.000 0.856 106 D CB -0.072 40.801 40.800 0.121 0.000 0.934 106 D HN 0.747 nan 8.370 nan 0.000 0.453 107 E N 0.257 120.573 120.200 0.194 0.000 2.204 107 E HA -0.130 4.217 4.350 -0.006 0.000 0.195 107 E C 1.878 178.608 176.600 0.216 0.000 0.990 107 E CA 0.752 57.256 56.400 0.174 0.000 0.821 107 E CB -0.023 29.743 29.700 0.109 0.000 0.750 107 E HN 0.260 nan 8.360 nan 0.000 0.477 108 K N -0.659 119.855 120.400 0.190 0.000 2.062 108 K HA -0.120 4.197 4.320 -0.006 0.000 0.205 108 K C 1.611 178.392 176.600 0.302 0.000 1.051 108 K CA 1.031 57.416 56.287 0.164 0.000 0.941 108 K CB -0.176 32.330 32.500 0.010 0.000 0.719 108 K HN 0.125 nan 8.250 nan 0.000 0.440 109 W N 1.569 122.996 121.300 0.213 0.000 2.321 109 W HA -0.212 4.445 4.660 -0.005 0.000 0.306 109 W C 2.529 179.211 176.519 0.272 0.000 1.217 109 W CA 1.353 58.822 57.345 0.207 0.000 1.257 109 W CB -0.435 29.080 29.460 0.092 0.000 1.145 109 W HN 0.291 nan 8.180 nan 0.000 0.509 110 Q N -0.078 119.995 119.800 0.456 0.000 2.084 110 Q HA -0.229 4.107 4.340 -0.006 0.000 0.202 110 Q C 2.037 178.262 176.000 0.374 0.000 0.978 110 Q CA 1.995 58.017 55.803 0.366 0.000 0.844 110 Q CB -1.003 27.888 28.738 0.255 0.000 0.898 110 Q HN 0.391 nan 8.270 nan 0.000 0.426 111 F N -0.748 119.300 119.950 0.165 0.000 2.134 111 F HA -0.234 4.291 4.527 -0.002 0.000 0.299 111 F C 1.391 177.131 175.800 -0.100 0.000 1.097 111 F CA 1.541 59.541 58.000 -0.001 0.000 1.264 111 F CB -0.214 38.739 39.000 -0.079 0.000 1.001 111 F HN 0.157 nan 8.300 nan 0.000 0.479 112 Y N -0.806 119.653 120.300 0.266 0.000 2.263 112 Y HA -0.226 4.319 4.550 -0.008 0.000 0.292 112 Y C 2.475 178.386 175.900 0.017 0.000 1.130 112 Y CA 1.544 59.660 58.100 0.026 0.000 1.179 112 Y CB -0.935 37.590 38.460 0.108 0.000 0.998 112 Y HN 0.333 nan 8.280 nan 0.000 0.532 113 W N 1.820 123.211 121.300 0.151 0.000 2.317 113 W HA -0.243 4.413 4.660 -0.007 0.000 0.318 113 W C 1.497 177.989 176.519 -0.045 0.000 1.227 113 W CA 2.065 59.458 57.345 0.079 0.000 1.269 113 W CB -0.045 29.486 29.460 0.118 0.000 1.155 113 W HN 0.147 nan 8.180 nan 0.000 0.484 114 E N 0.659 120.801 120.200 -0.096 0.000 2.077 114 E HA -0.241 4.106 4.350 -0.006 0.000 0.193 114 E C 2.066 178.437 176.600 -0.382 0.000 0.989 114 E CA 1.586 57.814 56.400 -0.288 0.000 0.800 114 E CB -0.944 28.637 29.700 -0.200 0.000 0.746 114 E HN 0.362 nan 8.360 nan 0.000 0.452 115 L N 0.116 121.059 121.223 -0.468 0.000 2.068 115 L HA -0.079 4.258 4.340 -0.006 0.000 0.204 115 L C 2.002 178.704 176.870 -0.281 0.000 1.076 115 L CA 1.866 56.414 54.840 -0.486 0.000 0.753 115 L CB -0.380 41.213 42.059 -0.777 0.000 0.910 115 L HN 0.102 nan 8.230 nan 0.000 0.439 116 H N -2.426 116.530 119.070 -0.189 0.000 2.465 116 H HA 0.097 4.649 4.556 -0.006 0.000 0.289 116 H C 1.777 176.958 175.328 -0.245 0.000 1.022 116 H CA 0.884 56.849 56.048 -0.139 0.000 1.340 116 H CB 0.627 30.362 29.762 -0.045 0.000 1.437 116 H HN 0.225 nan 8.280 nan 0.000 0.539 117 V N -0.016 119.710 119.914 -0.313 0.000 2.721 117 V HA -0.098 4.019 4.120 -0.006 0.000 0.236 117 V C 1.997 177.636 176.094 -0.757 0.000 1.116 117 V CA 0.496 62.424 62.300 -0.620 0.000 1.148 117 V CB 0.015 31.241 31.823 -0.994 0.000 0.886 117 V HN 0.293 nan 8.190 nan 0.000 0.490 118 M N 0.739 119.852 119.600 -0.812 0.000 2.213 118 M HA -0.053 4.423 4.480 -0.006 0.000 0.263 118 M C 2.330 178.391 176.300 -0.399 0.000 1.062 118 M CA 1.927 56.862 55.300 -0.608 0.000 1.105 118 M CB -1.449 30.853 32.600 -0.497 0.000 1.385 118 M HN 0.420 nan 8.290 nan 0.000 0.417 119 A N 0.297 122.920 122.820 -0.328 0.000 1.933 119 A HA 0.026 4.342 4.320 -0.006 0.000 0.218 119 A C 2.435 179.911 177.584 -0.180 0.000 1.175 119 A CA 1.988 53.898 52.037 -0.210 0.000 0.628 119 A CB -0.740 18.161 19.000 -0.165 0.000 0.814 119 A HN 0.473 nan 8.150 nan 0.000 0.444 120 A N -0.733 121.946 122.820 -0.235 0.000 1.929 120 A HA 0.123 4.440 4.320 -0.006 0.000 0.216 120 A C 2.184 179.614 177.584 -0.257 0.000 1.176 120 A CA 1.430 53.395 52.037 -0.121 0.000 0.628 120 A CB -0.722 18.272 19.000 -0.010 0.000 0.816 120 A HN 0.326 nan 8.150 nan 0.000 0.444 121 V N 0.172 119.701 119.914 -0.642 0.000 2.295 121 V HA -0.279 3.838 4.120 -0.006 0.000 0.246 121 V C 2.651 178.664 176.094 -0.135 0.000 1.049 121 V CA 2.365 64.363 62.300 -0.503 0.000 1.024 121 V CB -0.779 30.720 31.823 -0.540 0.000 0.648 121 V HN 0.539 nan 8.190 nan 0.000 0.447 122 R N -0.562 119.848 120.500 -0.150 0.000 2.090 122 R HA 0.013 4.349 4.340 -0.006 0.000 0.228 122 R C 2.249 178.532 176.300 -0.029 0.000 1.110 122 R CA 1.042 57.098 56.100 -0.074 0.000 0.973 122 R CB -0.325 29.921 30.300 -0.090 0.000 0.869 122 R HN 0.398 nan 8.270 nan 0.000 0.440 123 L N 0.117 121.324 121.223 -0.026 0.000 2.093 123 L HA -0.093 4.244 4.340 -0.006 0.000 0.208 123 L C 2.596 179.492 176.870 0.043 0.000 1.085 123 L CA 1.041 55.884 54.840 0.005 0.000 0.755 123 L CB -0.440 41.620 42.059 0.002 0.000 0.904 123 L HN 0.228 nan 8.230 nan 0.000 0.435 124 A N 0.075 122.954 122.820 0.098 0.000 1.858 124 A HA -0.196 4.120 4.320 -0.006 0.000 0.216 124 A C 2.397 180.035 177.584 0.089 0.000 1.190 124 A CA 1.391 53.512 52.037 0.141 0.000 0.617 124 A CB -0.472 18.710 19.000 0.303 0.000 0.827 124 A HN 0.272 nan 8.150 nan 0.000 0.443 125 R N -1.010 119.537 120.500 0.078 0.000 2.091 125 R HA -0.140 4.196 4.340 -0.006 0.000 0.238 125 R C 2.323 178.641 176.300 0.030 0.000 1.136 125 R CA 1.319 57.449 56.100 0.050 0.000 0.959 125 R CB -0.590 29.730 30.300 0.034 0.000 0.856 125 R HN 0.557 nan 8.270 nan 0.000 0.437 126 G N 0.245 109.059 108.800 0.022 0.000 2.408 126 G HA2 -0.129 3.828 3.960 -0.006 0.000 0.215 126 G HA3 -0.129 3.828 3.960 -0.006 0.000 0.215 126 G C 1.355 176.263 174.900 0.014 0.000 1.156 126 G CA 0.171 45.279 45.100 0.013 0.000 0.793 126 G HN 0.139 nan 8.290 nan 0.000 0.535 127 L N 0.025 121.258 121.223 0.017 0.000 2.515 127 L HA 0.170 4.506 4.340 -0.006 0.000 0.223 127 L C 2.674 179.549 176.870 0.009 0.000 1.079 127 L CA -0.143 54.703 54.840 0.010 0.000 0.857 127 L CB 0.221 42.281 42.059 0.001 0.000 1.050 127 L HN 0.005 nan 8.230 nan 0.000 0.476 128 V N 1.211 121.135 119.914 0.018 0.000 2.392 128 V HA -0.162 3.954 4.120 -0.006 0.000 0.249 128 V C -0.296 175.803 176.094 0.008 0.000 1.059 128 V CA 2.071 64.379 62.300 0.013 0.000 1.051 128 V CB -1.206 30.631 31.823 0.023 0.000 0.658 128 V HN 0.322 nan 8.190 nan 0.000 0.455 129 P HA -0.085 nan 4.420 nan 0.000 0.217 129 P C 1.674 178.978 177.300 0.006 0.000 1.150 129 P CA 1.737 64.842 63.100 0.008 0.000 0.832 129 P CB -0.275 31.431 31.700 0.010 0.000 0.787 130 G N -0.790 108.014 108.800 0.007 0.000 2.403 130 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.216 130 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.216 130 G C 1.532 176.433 174.900 0.002 0.000 1.154 130 G CA 0.630 45.735 45.100 0.008 0.000 0.784 130 G HN 0.211 nan 8.290 nan 0.000 0.538 131 M N -0.006 119.591 119.600 -0.005 0.000 2.099 131 M HA 0.044 4.520 4.480 -0.006 0.000 0.262 131 M C 2.611 178.904 176.300 -0.011 0.000 1.067 131 M CA 1.593 56.884 55.300 -0.014 0.000 1.124 131 M CB -0.128 32.459 32.600 -0.021 0.000 1.353 131 M HN 0.233 nan 8.290 nan 0.000 0.410 132 R N 0.200 120.696 120.500 -0.007 0.000 2.113 132 R HA -0.205 4.131 4.340 -0.006 0.000 0.244 132 R C 1.928 178.226 176.300 -0.003 0.000 1.142 132 R CA 2.118 58.215 56.100 -0.005 0.000 0.953 132 R CB -0.518 29.780 30.300 -0.002 0.000 0.860 132 R HN 0.534 nan 8.270 nan 0.000 0.438 133 A N 0.430 123.250 122.820 -0.000 0.000 2.067 133 A HA -0.089 4.228 4.320 -0.006 0.000 0.219 133 A C 1.903 179.488 177.584 0.002 0.000 1.158 133 A CA 1.137 53.175 52.037 0.002 0.000 0.661 133 A CB -0.247 18.756 19.000 0.006 0.000 0.801 133 A HN 0.364 nan 8.150 nan 0.000 0.452 134 R N -1.506 118.993 120.500 -0.001 0.000 2.310 134 R HA 0.224 4.560 4.340 -0.006 0.000 0.202 134 R C 1.163 177.460 176.300 -0.006 0.000 0.933 134 R CA 0.568 56.667 56.100 -0.002 0.000 1.054 134 R CB 0.056 30.353 30.300 -0.006 0.000 0.985 134 R HN 0.638 nan 8.270 nan 0.000 0.489 135 G N -0.455 108.341 108.800 -0.007 0.000 2.163 135 G HA2 -0.102 3.854 3.960 -0.006 0.000 0.213 135 G HA3 -0.102 3.854 3.960 -0.006 0.000 0.213 135 G C 0.332 175.225 174.900 -0.013 0.000 0.991 135 G CA -0.409 44.686 45.100 -0.008 0.000 0.653 135 G HN 0.744 nan 8.290 nan 0.000 0.518 136 G N -1.973 106.816 108.800 -0.017 0.000 2.331 136 G HA2 0.642 4.598 3.960 -0.006 0.000 0.402 136 G HA3 0.642 4.598 3.960 -0.006 0.000 0.402 136 G C 0.448 175.330 174.900 -0.031 0.000 1.275 136 G CA 1.037 46.124 45.100 -0.022 0.000 1.003 136 G HN 2.493 nan 8.290 nan 0.000 0.500 137 G N -1.895 106.883 108.800 -0.036 0.000 2.317 137 G HA2 0.805 4.762 3.960 -0.006 0.000 0.293 137 G HA3 0.805 4.762 3.960 -0.006 0.000 0.293 137 G C -0.857 174.015 174.900 -0.047 0.000 1.287 137 G CA 1.017 46.088 45.100 -0.048 0.000 0.850 137 G HN 2.482 nan 8.290 nan 0.000 0.515 138 A N -0.556 122.231 122.820 -0.057 0.000 2.393 138 A HA 0.867 5.184 4.320 -0.006 0.000 0.306 138 A C -0.943 176.612 177.584 -0.049 0.000 1.050 138 A CA -0.540 51.471 52.037 -0.043 0.000 0.724 138 A CB 1.189 20.169 19.000 -0.034 0.000 1.248 138 A HN 0.946 nan 8.150 nan 0.000 0.424 139 I N 3.151 123.697 120.570 -0.040 0.000 2.498 139 I HA 0.428 4.595 4.170 -0.006 0.000 0.290 139 I C -1.020 175.038 176.117 -0.098 0.000 1.032 139 I CA -0.586 60.664 61.300 -0.082 0.000 1.073 139 I CB 1.823 39.777 38.000 -0.077 0.000 1.251 139 I HN 0.409 nan 8.210 nan 0.000 0.426 140 I N 4.810 125.305 120.570 -0.126 0.000 2.569 140 I HA 0.395 4.561 4.170 -0.006 0.000 0.296 140 I C -0.373 175.604 176.117 -0.232 0.000 1.028 140 I CA -0.606 60.657 61.300 -0.062 0.000 1.082 140 I CB 1.734 39.826 38.000 0.154 0.000 1.264 140 I HN 0.470 nan 8.210 nan 0.000 0.429 141 H N 3.990 123.132 119.070 0.120 0.000 2.511 141 H HA 0.240 4.792 4.556 -0.006 0.000 0.328 141 H C -0.424 174.978 175.328 0.123 0.000 1.044 141 H CA -0.584 55.537 56.048 0.122 0.000 1.212 141 H CB 2.009 31.828 29.762 0.095 0.000 1.428 141 H HN 0.388 nan 8.280 nan 0.000 0.483 142 N N 2.368 121.230 118.700 0.270 0.000 2.469 142 N HA 0.189 4.925 4.740 -0.006 0.000 0.239 142 N C 0.047 175.623 175.510 0.110 0.000 1.053 142 N CA -0.145 53.069 53.050 0.274 0.000 0.937 142 N CB 0.737 39.437 38.487 0.355 0.000 1.163 142 N HN 0.680 nan 8.380 nan 0.000 0.509 143 A N 2.837 125.669 122.820 0.020 0.000 3.272 143 A HA 0.584 4.900 4.320 -0.006 0.000 0.201 143 A C 0.323 177.849 177.584 -0.097 0.000 2.039 143 A CA 0.426 52.410 52.037 -0.089 0.000 0.955 143 A CB -0.464 18.467 19.000 -0.115 0.000 1.292 143 A HN 0.717 nan 8.150 nan 0.000 0.453 144 S N -3.226 112.413 115.700 -0.103 0.000 2.714 144 S HA 0.162 4.628 4.470 -0.006 0.000 0.284 144 S C 0.253 174.842 174.600 -0.020 0.000 1.019 144 S CA 0.045 58.239 58.200 -0.010 0.000 0.856 144 S CB -0.285 62.945 63.200 0.051 0.000 1.075 144 S HN 1.096 nan 8.310 nan 0.000 0.455 145 I N 2.262 122.874 120.570 0.069 0.000 2.399 145 I HA -0.126 4.040 4.170 -0.006 0.000 0.254 145 I C 2.003 178.218 176.117 0.162 0.000 1.146 145 I CA 2.030 63.447 61.300 0.194 0.000 1.412 145 I CB -0.175 37.950 38.000 0.208 0.000 1.076 145 I HN 0.760 nan 8.210 nan 0.000 0.432 146 C N 1.071 120.443 119.300 0.119 0.000 2.437 146 C HA 0.008 4.464 4.460 -0.006 0.000 0.283 146 C C 2.963 177.974 174.990 0.034 0.000 1.424 146 C CA 0.622 59.697 59.018 0.097 0.000 1.782 146 C CB -1.783 26.078 27.740 0.202 0.000 1.833 146 C HN 0.687 nan 8.230 nan 0.000 0.532 147 A N 0.743 123.561 122.820 -0.004 0.000 2.070 147 A HA -0.028 4.288 4.320 -0.006 0.000 0.220 147 A C 2.135 179.748 177.584 0.049 0.000 1.159 147 A CA 2.334 54.359 52.037 -0.020 0.000 0.656 147 A CB -0.315 18.647 19.000 -0.064 0.000 0.800 147 A HN 0.674 nan 8.150 nan 0.000 0.453 148 V N -4.514 115.467 119.914 0.111 0.000 3.250 148 V HA 0.249 4.365 4.120 -0.006 0.000 0.240 148 V C 0.742 176.891 176.094 0.092 0.000 1.275 148 V CA 0.537 62.911 62.300 0.122 0.000 1.206 148 V CB -0.290 31.653 31.823 0.201 0.000 0.976 148 V HN 0.384 nan 8.190 nan 0.000 0.467 149 Q N 2.956 122.817 119.800 0.102 0.000 2.506 149 Q HA 0.450 4.786 4.340 -0.006 0.000 0.242 149 Q C -2.725 173.317 176.000 0.069 0.000 1.060 149 Q CA -2.303 53.545 55.803 0.075 0.000 0.826 149 Q CB 1.789 30.567 28.738 0.067 0.000 1.169 149 Q HN 0.436 nan 8.270 nan 0.000 0.521 150 P HA 0.044 nan 4.420 nan 0.000 0.275 150 P C -0.661 176.654 177.300 0.026 0.000 1.227 150 P CA 0.013 63.139 63.100 0.043 0.000 0.781 150 P CB 0.997 32.729 31.700 0.053 0.000 0.906 151 L N 4.239 125.416 121.223 -0.076 0.000 2.305 151 L HA 0.190 4.527 4.340 -0.006 0.000 0.281 151 L C 2.085 178.785 176.870 -0.283 0.000 1.085 151 L CA -0.688 54.027 54.840 -0.208 0.000 0.813 151 L CB 0.519 42.261 42.059 -0.528 0.000 1.157 151 L HN 0.603 nan 8.230 nan 0.000 0.436 152 W N 3.355 124.613 121.300 -0.070 0.000 2.325 152 W HA -0.274 4.380 4.660 -0.009 0.000 0.299 152 W C 1.516 178.038 176.519 0.005 0.000 1.215 152 W CA 1.201 58.554 57.345 0.014 0.000 1.244 152 W CB -1.092 28.430 29.460 0.103 0.000 1.140 152 W HN 0.736 nan 8.180 nan 0.000 0.523 153 Y N 2.317 122.011 120.300 -1.009 0.000 2.546 153 Y HA 0.215 4.762 4.550 -0.004 0.000 0.287 153 Y C 0.734 176.345 175.900 -0.481 0.000 1.158 153 Y CA 0.734 58.219 58.100 -1.025 0.000 1.307 153 Y CB -1.058 36.465 38.460 -1.561 0.000 1.036 153 Y HN 0.181 nan 8.280 nan 0.000 0.532 154 E N 1.047 120.863 120.200 -0.641 0.000 3.651 154 E HA 0.255 4.601 4.350 -0.006 0.000 0.220 154 E C -2.562 173.889 176.600 -0.248 0.000 1.222 154 E CA -2.170 53.985 56.400 -0.409 0.000 1.114 154 E CB 1.020 30.426 29.700 -0.491 0.000 1.278 154 E HN 0.108 nan 8.360 nan 0.000 0.412 155 P HA -0.152 nan 4.420 nan 0.000 0.216 155 P C 1.500 178.689 177.300 -0.185 0.000 1.153 155 P CA 0.933 63.976 63.100 -0.095 0.000 0.848 155 P CB 0.239 31.941 31.700 0.004 0.000 0.787 156 I N -1.710 118.547 120.570 -0.522 0.000 2.163 156 I HA -0.283 3.883 4.170 -0.006 0.000 0.243 156 I C 2.759 178.712 176.117 -0.275 0.000 1.085 156 I CA 1.670 62.535 61.300 -0.724 0.000 1.347 156 I CB -0.968 36.349 38.000 -1.137 0.000 1.044 156 I HN -0.120 nan 8.210 nan 0.000 0.408 157 Y N 2.534 122.592 120.300 -0.402 0.000 2.128 157 Y HA -0.295 4.252 4.550 -0.005 0.000 0.284 157 Y C 2.482 178.353 175.900 -0.048 0.000 1.154 157 Y CA 1.843 59.858 58.100 -0.141 0.000 1.149 157 Y CB -0.340 38.019 38.460 -0.169 0.000 0.976 157 Y HN 0.202 nan 8.280 nan 0.000 0.505 158 N N -0.181 118.534 118.700 0.025 0.000 2.084 158 N HA -0.179 4.557 4.740 -0.006 0.000 0.190 158 N C 2.001 177.515 175.510 0.007 0.000 1.030 158 N CA 1.789 54.835 53.050 -0.006 0.000 0.849 158 N CB -0.793 37.712 38.487 0.030 0.000 1.012 158 N HN 0.310 nan 8.380 nan 0.000 0.423 159 V N 1.398 121.366 119.914 0.089 0.000 2.295 159 V HA -0.206 3.911 4.120 -0.006 0.000 0.246 159 V C 2.582 178.786 176.094 0.183 0.000 1.049 159 V CA 2.248 64.657 62.300 0.181 0.000 1.024 159 V CB -1.157 30.886 31.823 0.366 0.000 0.648 159 V HN 0.541 nan 8.190 nan 0.000 0.447 160 T N -2.476 112.197 114.554 0.198 0.000 2.904 160 T HA -0.119 4.227 4.350 -0.006 0.000 0.267 160 T C 1.851 176.597 174.700 0.078 0.000 1.059 160 T CA 0.719 62.977 62.100 0.263 0.000 1.137 160 T CB -0.192 68.932 68.868 0.427 0.000 0.879 160 T HN 0.277 nan 8.240 nan 0.000 0.467 161 K N 1.695 122.017 120.400 -0.131 0.000 2.097 161 K HA 0.232 4.548 4.320 -0.006 0.000 0.205 161 K C 2.746 179.280 176.600 -0.109 0.000 1.050 161 K CA 1.246 57.374 56.287 -0.264 0.000 0.938 161 K CB -0.929 31.246 32.500 -0.542 0.000 0.718 161 K HN 0.501 nan 8.250 nan 0.000 0.442 162 A N 1.767 124.562 122.820 -0.041 0.000 1.883 162 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 162 A C 2.458 180.069 177.584 0.044 0.000 1.186 162 A CA 2.216 54.260 52.037 0.011 0.000 0.624 162 A CB -0.683 18.344 19.000 0.045 0.000 0.822 162 A HN 0.302 nan 8.150 nan 0.000 0.444 163 A N -0.488 122.389 122.820 0.095 0.000 1.908 163 A HA -0.092 4.224 4.320 -0.006 0.000 0.218 163 A C 2.145 179.782 177.584 0.088 0.000 1.181 163 A CA 1.865 53.991 52.037 0.149 0.000 0.627 163 A CB -0.689 18.494 19.000 0.305 0.000 0.818 163 A HN 0.775 nan 8.150 nan 0.000 0.445 164 L N -0.650 120.586 121.223 0.023 0.000 2.042 164 L HA -0.158 4.179 4.340 -0.006 0.000 0.210 164 L C 2.490 179.346 176.870 -0.023 0.000 1.076 164 L CA 2.677 57.505 54.840 -0.019 0.000 0.749 164 L CB -0.516 41.508 42.059 -0.058 0.000 0.893 164 L HN 0.556 nan 8.230 nan 0.000 0.432 165 M N -1.731 117.848 119.600 -0.034 0.000 2.159 165 M HA -0.244 4.233 4.480 -0.006 0.000 0.263 165 M C 2.213 178.485 176.300 -0.046 0.000 1.063 165 M CA 2.215 57.483 55.300 -0.054 0.000 1.110 165 M CB -0.092 32.474 32.600 -0.057 0.000 1.374 165 M HN 0.469 nan 8.290 nan 0.000 0.411 166 M N 0.066 119.665 119.600 -0.002 0.000 2.132 166 M HA -0.127 4.349 4.480 -0.006 0.000 0.263 166 M C 1.742 178.031 176.300 -0.018 0.000 1.065 166 M CA 1.723 57.024 55.300 0.001 0.000 1.122 166 M CB -0.833 31.793 32.600 0.043 0.000 1.365 166 M HN 0.414 nan 8.290 nan 0.000 0.411 167 F N -0.116 119.759 119.950 -0.126 0.000 2.120 167 F HA -0.219 4.305 4.527 -0.006 0.000 0.300 167 F C 2.523 178.180 175.800 -0.240 0.000 1.095 167 F CA 2.068 59.963 58.000 -0.175 0.000 1.249 167 F CB -1.103 37.757 39.000 -0.233 0.000 0.995 167 F HN 0.308 nan 8.300 nan 0.000 0.480 168 S N -0.148 115.296 115.700 -0.427 0.000 2.359 168 S HA -0.286 4.180 4.470 -0.006 0.000 0.224 168 S C 2.188 176.608 174.600 -0.299 0.000 1.035 168 S CA 1.820 59.745 58.200 -0.457 0.000 1.018 168 S CB -0.515 62.575 63.200 -0.184 0.000 0.876 168 S HN 0.419 nan 8.310 nan 0.000 0.448 169 K N 0.790 121.061 120.400 -0.214 0.000 2.057 169 K HA -0.075 4.241 4.320 -0.006 0.000 0.207 169 K C 2.232 178.718 176.600 -0.190 0.000 1.049 169 K CA 2.337 58.526 56.287 -0.162 0.000 0.931 169 K CB -1.055 31.378 32.500 -0.111 0.000 0.714 169 K HN 0.620 nan 8.250 nan 0.000 0.440 170 T N -1.048 113.361 114.554 -0.241 0.000 2.904 170 T HA -0.109 4.238 4.350 -0.006 0.000 0.267 170 T C 1.809 176.336 174.700 -0.288 0.000 1.059 170 T CA 1.066 63.036 62.100 -0.217 0.000 1.137 170 T CB -0.348 68.425 68.868 -0.159 0.000 0.879 170 T HN 0.168 nan 8.240 nan 0.000 0.467 171 L N 1.754 122.675 121.223 -0.503 0.000 2.056 171 L HA 0.306 4.643 4.340 -0.006 0.000 0.207 171 L C 2.892 179.629 176.870 -0.221 0.000 1.078 171 L CA 1.611 56.191 54.840 -0.435 0.000 0.749 171 L CB -1.225 40.440 42.059 -0.656 0.000 0.901 171 L HN 0.340 nan 8.230 nan 0.000 0.433 172 A N -0.785 121.919 122.820 -0.194 0.000 1.903 172 A HA -0.333 3.983 4.320 -0.006 0.000 0.219 172 A C 2.369 179.892 177.584 -0.101 0.000 1.191 172 A CA 3.012 54.978 52.037 -0.118 0.000 0.638 172 A CB -1.535 17.402 19.000 -0.104 0.000 0.823 172 A HN 0.630 nan 8.150 nan 0.000 0.451 173 T N -2.925 111.566 114.554 -0.105 0.000 2.985 173 T HA -0.012 4.335 4.350 -0.006 0.000 0.266 173 T C 1.666 176.325 174.700 -0.068 0.000 1.076 173 T CA 1.295 63.347 62.100 -0.080 0.000 1.135 173 T CB -0.153 68.672 68.868 -0.072 0.000 0.890 173 T HN 0.624 nan 8.240 nan 0.000 0.480 174 E N 1.143 121.296 120.200 -0.078 0.000 2.106 174 E HA -0.103 4.244 4.350 -0.006 0.000 0.192 174 E C 1.993 178.567 176.600 -0.044 0.000 0.984 174 E CA 1.569 57.935 56.400 -0.057 0.000 0.806 174 E CB 0.057 29.721 29.700 -0.059 0.000 0.750 174 E HN 0.603 nan 8.360 nan 0.000 0.458 175 V N -1.703 118.181 119.914 -0.050 0.000 3.605 175 V HA 0.110 4.227 4.120 -0.006 0.000 0.284 175 V C 1.867 177.940 176.094 -0.035 0.000 1.386 175 V CA -0.031 62.248 62.300 -0.035 0.000 1.053 175 V CB 0.199 32.004 31.823 -0.030 0.000 0.857 175 V HN 0.121 nan 8.190 nan 0.000 0.436 176 I N 3.115 123.658 120.570 -0.045 0.000 2.335 176 I HA -0.220 3.946 4.170 -0.006 0.000 0.251 176 I C 2.511 178.609 176.117 -0.032 0.000 1.129 176 I CA 2.230 63.503 61.300 -0.045 0.000 1.402 176 I CB -0.418 37.546 38.000 -0.061 0.000 1.069 176 I HN 0.603 nan 8.210 nan 0.000 0.424 177 K N -0.614 119.770 120.400 -0.027 0.000 2.281 177 K HA -0.168 4.148 4.320 -0.006 0.000 0.203 177 K C 0.811 177.403 176.600 -0.014 0.000 1.046 177 K CA 1.770 58.046 56.287 -0.018 0.000 0.938 177 K CB -0.469 32.022 32.500 -0.015 0.000 0.737 177 K HN 0.267 nan 8.250 nan 0.000 0.458 178 D N 1.121 121.511 120.400 -0.016 0.000 2.325 178 D HA -0.031 4.605 4.640 -0.006 0.000 0.225 178 D C -0.235 176.056 176.300 -0.014 0.000 1.096 178 D CA 0.151 54.143 54.000 -0.013 0.000 0.844 178 D CB -0.249 40.544 40.800 -0.012 0.000 0.925 178 D HN 0.313 nan 8.370 nan 0.000 0.513 179 N N 0.397 119.087 118.700 -0.017 0.000 2.735 179 N HA -0.210 4.527 4.740 -0.006 0.000 0.248 179 N C -1.092 174.404 175.510 -0.023 0.000 1.083 179 N CA 0.334 53.373 53.050 -0.018 0.000 0.703 179 N CB -1.469 37.010 38.487 -0.013 0.000 1.005 179 N HN 0.273 nan 8.380 nan 0.000 0.550 180 I N 0.825 121.379 120.570 -0.026 0.000 2.354 180 I HA 0.298 4.465 4.170 -0.006 0.000 0.292 180 I C 0.487 176.584 176.117 -0.033 0.000 0.989 180 I CA -0.612 60.671 61.300 -0.029 0.000 1.188 180 I CB 1.329 39.314 38.000 -0.024 0.000 1.342 180 I HN -0.004 nan 8.210 nan 0.000 0.457 181 R N 5.455 125.935 120.500 -0.033 0.000 2.295 181 R HA 0.639 4.975 4.340 -0.006 0.000 0.324 181 R C -1.185 175.105 176.300 -0.017 0.000 0.968 181 R CA -0.719 55.362 56.100 -0.032 0.000 0.837 181 R CB 1.959 32.240 30.300 -0.031 0.000 1.133 181 R HN 0.326 nan 8.270 nan 0.000 0.450 182 V N 3.837 123.743 119.914 -0.013 0.000 2.459 182 V HA 0.431 4.547 4.120 -0.006 0.000 0.295 182 V C -0.123 175.992 176.094 0.035 0.000 1.029 182 V CA -0.795 61.514 62.300 0.015 0.000 0.874 182 V CB 1.587 33.418 31.823 0.012 0.000 0.985 182 V HN 0.798 nan 8.190 nan 0.000 0.438 183 N N 1.481 120.226 118.700 0.076 0.000 2.774 183 N HA 0.540 5.277 4.740 -0.006 0.000 0.264 183 N C -1.586 173.986 175.510 0.103 0.000 1.415 183 N CA -0.352 52.748 53.050 0.083 0.000 0.815 183 N CB 2.358 40.950 38.487 0.176 0.000 1.514 183 N HN 0.699 nan 8.380 nan 0.000 0.523 184 C N 1.098 120.416 119.300 0.030 0.000 2.507 184 C HA 0.712 5.168 4.460 -0.006 0.000 0.319 184 C C -0.707 174.228 174.990 -0.093 0.000 1.208 184 C CA -0.472 58.545 59.018 -0.001 0.000 1.619 184 C CB -0.381 27.328 27.740 -0.051 0.000 2.230 184 C HN 0.579 nan 8.230 nan 0.000 0.492 185 I N 5.581 126.061 120.570 -0.149 0.000 2.433 185 I HA 0.364 4.531 4.170 -0.006 0.000 0.292 185 I C -0.665 175.297 176.117 -0.258 0.000 1.001 185 I CA -0.227 60.898 61.300 -0.292 0.000 1.119 185 I CB 1.543 39.178 38.000 -0.608 0.000 1.289 185 I HN 0.626 nan 8.210 nan 0.000 0.438 186 N N 7.594 126.043 118.700 -0.419 0.000 2.707 186 N HA 0.360 5.096 4.740 -0.006 0.000 0.235 186 N C -2.663 172.729 175.510 -0.197 0.000 1.028 186 N CA -1.505 51.302 53.050 -0.405 0.000 0.906 186 N CB 1.339 39.270 38.487 -0.926 0.000 1.131 186 N HN 0.185 nan 8.380 nan 0.000 0.509 187 P HA 0.193 nan 4.420 nan 0.000 0.274 187 P C 0.676 178.020 177.300 0.074 0.000 1.231 187 P CA -0.235 62.892 63.100 0.046 0.000 0.790 187 P CB 1.099 32.878 31.700 0.132 0.000 0.951 188 G N 1.746 110.580 108.800 0.056 0.000 2.928 188 G HA2 0.298 4.254 3.960 -0.006 0.000 0.163 188 G HA3 0.298 4.254 3.960 -0.006 0.000 0.163 188 G C -0.517 174.370 174.900 -0.021 0.000 1.573 188 G CA -0.703 44.407 45.100 0.017 0.000 1.084 188 G HN 0.399 nan 8.290 nan 0.000 0.569 189 L N 1.466 122.563 121.223 -0.211 0.000 2.369 189 L HA 0.279 4.616 4.340 -0.006 0.000 0.279 189 L C -0.574 176.167 176.870 -0.214 0.000 1.108 189 L CA -0.167 54.386 54.840 -0.478 0.000 0.852 189 L CB 0.510 41.754 42.059 -1.359 0.000 1.169 189 L HN 0.146 nan 8.230 nan 0.000 0.452 190 I N 4.865 125.503 120.570 0.113 0.000 2.406 190 I HA 0.184 4.351 4.170 -0.006 0.000 0.290 190 I C -0.100 176.265 176.117 0.413 0.000 0.999 190 I CA -0.878 60.577 61.300 0.258 0.000 1.124 190 I CB 1.767 39.911 38.000 0.240 0.000 1.289 190 I HN 0.406 nan 8.210 nan 0.000 0.441 191 L N 7.892 129.326 121.223 0.351 0.000 2.600 191 L HA 0.216 4.553 4.340 -0.006 0.000 0.278 191 L C 0.577 177.581 176.870 0.223 0.000 1.139 191 L CA 0.707 55.654 54.840 0.178 0.000 0.933 191 L CB -0.358 41.706 42.059 0.009 0.000 1.266 191 L HN 0.865 nan 8.230 nan 0.000 0.471 192 T N 1.778 116.543 114.554 0.353 0.000 2.926 192 T HA 0.564 4.910 4.350 -0.006 0.000 0.289 192 T C -1.891 172.929 174.700 0.201 0.000 1.054 192 T CA -1.819 60.431 62.100 0.251 0.000 1.015 192 T CB 1.397 70.417 68.868 0.255 0.000 1.167 192 T HN 0.180 nan 8.240 nan 0.000 0.526 193 P HA -0.165 nan 4.420 nan 0.000 0.217 193 P C 0.922 178.240 177.300 0.031 0.000 1.162 193 P CA 1.405 64.531 63.100 0.043 0.000 0.901 193 P CB -0.086 31.626 31.700 0.020 0.000 0.793 194 D N -2.481 117.929 120.400 0.016 0.000 2.182 194 D HA -0.158 4.478 4.640 -0.006 0.000 0.201 194 D C 1.854 178.117 176.300 -0.063 0.000 0.986 194 D CA 0.909 54.871 54.000 -0.063 0.000 0.847 194 D CB -0.754 39.968 40.800 -0.129 0.000 0.942 194 D HN 0.299 nan 8.370 nan 0.000 0.467 195 W N 0.720 122.048 121.300 0.047 0.000 2.335 195 W HA -0.079 4.578 4.660 -0.004 0.000 0.311 195 W C 2.291 178.827 176.519 0.029 0.000 1.213 195 W CA 0.457 57.846 57.345 0.075 0.000 1.274 195 W CB -0.300 29.207 29.460 0.078 0.000 1.148 195 W HN -0.040 nan 8.180 nan 0.000 0.498 196 I N -0.190 120.501 120.570 0.201 0.000 2.315 196 I HA -0.261 3.905 4.170 -0.006 0.000 0.248 196 I C 2.223 178.283 176.117 -0.095 0.000 1.117 196 I CA 1.080 62.392 61.300 0.020 0.000 1.404 196 I CB -0.529 37.375 38.000 -0.160 0.000 1.071 196 I HN -0.153 nan 8.210 nan 0.000 0.419 197 K N 0.741 121.092 120.400 -0.082 0.000 2.001 197 K HA -0.164 4.152 4.320 -0.006 0.000 0.214 197 K C 2.119 178.663 176.600 -0.093 0.000 1.050 197 K CA 2.062 58.283 56.287 -0.110 0.000 0.934 197 K CB -0.685 31.759 32.500 -0.094 0.000 0.718 197 K HN 0.183 nan 8.250 nan 0.000 0.443 198 T N 0.436 114.951 114.554 -0.065 0.000 2.684 198 T HA -0.196 4.151 4.350 -0.006 0.000 0.267 198 T C 1.806 176.433 174.700 -0.121 0.000 1.036 198 T CA 1.490 63.536 62.100 -0.089 0.000 1.148 198 T CB -0.486 68.327 68.868 -0.091 0.000 0.863 198 T HN 0.373 nan 8.240 nan 0.000 0.436 199 A N 1.753 124.585 122.820 0.020 0.000 1.883 199 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 199 A C 2.257 179.830 177.584 -0.018 0.000 1.186 199 A CA 1.882 53.926 52.037 0.011 0.000 0.624 199 A CB -0.496 18.774 19.000 0.450 0.000 0.822 199 A HN 0.497 nan 8.150 nan 0.000 0.444 200 K N -0.829 119.560 120.400 -0.019 0.000 2.057 200 K HA -0.174 4.142 4.320 -0.006 0.000 0.207 200 K C 2.146 178.701 176.600 -0.075 0.000 1.049 200 K CA 1.502 57.754 56.287 -0.058 0.000 0.931 200 K CB -0.104 32.276 32.500 -0.201 0.000 0.714 200 K HN 0.526 nan 8.250 nan 0.000 0.440 201 E N 1.501 121.637 120.200 -0.108 0.000 2.017 201 E HA -0.133 4.214 4.350 -0.006 0.000 0.193 201 E C 1.717 178.249 176.600 -0.113 0.000 0.997 201 E CA 1.286 57.624 56.400 -0.103 0.000 0.804 201 E CB -0.272 29.363 29.700 -0.109 0.000 0.757 201 E HN 0.181 nan 8.360 nan 0.000 0.448 202 L N 0.277 121.388 121.223 -0.187 0.000 2.450 202 L HA -0.073 4.263 4.340 -0.006 0.000 0.224 202 L C 1.754 178.534 176.870 -0.149 0.000 1.149 202 L CA 1.551 56.261 54.840 -0.215 0.000 0.816 202 L CB -0.405 41.401 42.059 -0.421 0.000 0.932 202 L HN 0.338 nan 8.230 nan 0.000 0.449 203 T N -4.792 109.701 114.554 -0.101 0.000 3.085 203 T HA 0.062 4.408 4.350 -0.006 0.000 0.264 203 T C 1.503 176.211 174.700 0.012 0.000 1.019 203 T CA -0.345 61.749 62.100 -0.010 0.000 0.910 203 T CB 0.109 69.013 68.868 0.060 0.000 1.059 203 T HN 0.338 nan 8.240 nan 0.000 0.542 204 K N 1.435 121.828 120.400 -0.011 0.000 2.103 204 K HA -0.096 4.220 4.320 -0.006 0.000 0.207 204 K C 0.662 177.266 176.600 0.006 0.000 1.048 204 K CA 1.598 57.884 56.287 -0.002 0.000 0.930 204 K CB -0.211 32.277 32.500 -0.020 0.000 0.716 204 K HN 0.203 nan 8.250 nan 0.000 0.444 205 D N 0.961 121.363 120.400 0.003 0.000 2.463 205 D HA 0.020 4.656 4.640 -0.006 0.000 0.224 205 D C -0.096 176.214 176.300 0.016 0.000 1.174 205 D CA 0.130 54.135 54.000 0.008 0.000 0.829 205 D CB 0.423 41.225 40.800 0.003 0.000 0.993 205 D HN 0.499 nan 8.370 nan 0.000 0.497 206 N N -1.088 117.627 118.700 0.024 0.000 2.301 206 N HA 0.165 4.901 4.740 -0.006 0.000 0.247 206 N C 1.018 176.550 175.510 0.037 0.000 1.347 206 N CA 0.055 53.123 53.050 0.030 0.000 0.844 206 N CB 0.757 39.264 38.487 0.034 0.000 1.332 206 N HN 0.031 nan 8.380 nan 0.000 0.494 207 G N -0.987 107.837 108.800 0.039 0.000 2.551 207 G HA2 0.081 4.037 3.960 -0.006 0.000 0.186 207 G HA3 0.081 4.037 3.960 -0.006 0.000 0.186 207 G C 0.812 175.749 174.900 0.061 0.000 1.002 207 G CA 0.139 45.265 45.100 0.043 0.000 0.723 207 G HN 1.218 nan 8.290 nan 0.000 0.481 208 G N 0.313 109.159 108.800 0.077 0.000 2.233 208 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.270 208 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.270 208 G C 0.165 175.172 174.900 0.179 0.000 1.011 208 G CA 1.139 46.316 45.100 0.127 0.000 0.762 208 G HN 1.232 nan 8.290 nan 0.000 0.511 209 D N 0.835 121.301 120.400 0.109 0.000 2.551 209 D HA 0.166 4.802 4.640 -0.006 0.000 0.223 209 D C 1.788 178.124 176.300 0.061 0.000 1.144 209 D CA -0.504 53.518 54.000 0.036 0.000 1.025 209 D CB -0.677 40.126 40.800 0.004 0.000 1.085 209 D HN 0.555 nan 8.370 nan 0.000 0.506 210 W N 2.836 124.170 121.300 0.058 0.000 2.402 210 W HA -0.061 4.596 4.660 -0.006 0.000 0.286 210 W C 0.908 177.501 176.519 0.122 0.000 1.221 210 W CA 0.101 57.496 57.345 0.084 0.000 1.257 210 W CB -0.477 29.004 29.460 0.036 0.000 1.120 210 W HN 0.145 nan 8.180 nan 0.000 0.551 211 K N 0.946 120.895 120.400 -0.753 0.000 2.057 211 K HA -0.055 4.261 4.320 -0.006 0.000 0.206 211 K C 2.644 179.097 176.600 -0.245 0.000 1.050 211 K CA 1.661 57.539 56.287 -0.681 0.000 0.935 211 K CB -0.882 31.061 32.500 -0.928 0.000 0.715 211 K HN 0.249 nan 8.250 nan 0.000 0.439 212 G N 0.932 109.632 108.800 -0.166 0.000 2.469 212 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.219 212 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.219 212 G C 1.462 176.385 174.900 0.039 0.000 1.150 212 G CA 0.997 46.068 45.100 -0.048 0.000 0.763 212 G HN 0.354 nan 8.290 nan 0.000 0.561 213 Y N 1.029 121.337 120.300 0.014 0.000 2.145 213 Y HA -0.004 4.545 4.550 -0.002 0.000 0.286 213 Y C 2.552 178.521 175.900 0.116 0.000 1.145 213 Y CA 1.383 59.535 58.100 0.085 0.000 1.148 213 Y CB -0.247 38.295 38.460 0.137 0.000 0.981 213 Y HN 0.116 nan 8.280 nan 0.000 0.507 214 L N -0.078 121.197 121.223 0.086 0.000 2.046 214 L HA -0.229 4.108 4.340 -0.006 0.000 0.208 214 L C 2.588 179.479 176.870 0.035 0.000 1.077 214 L CA 1.660 56.502 54.840 0.003 0.000 0.747 214 L CB -0.684 41.312 42.059 -0.104 0.000 0.896 214 L HN 0.236 nan 8.230 nan 0.000 0.432 215 Q N -0.163 119.627 119.800 -0.017 0.000 2.096 215 Q HA -0.217 4.119 4.340 -0.006 0.000 0.204 215 Q C 2.367 178.351 176.000 -0.027 0.000 0.982 215 Q CA 2.204 58.003 55.803 -0.007 0.000 0.850 215 Q CB -0.412 28.301 28.738 -0.042 0.000 0.901 215 Q HN 0.293 nan 8.270 nan 0.000 0.422 216 S N -1.364 114.290 115.700 -0.076 0.000 2.359 216 S HA -0.171 4.295 4.470 -0.006 0.000 0.222 216 S C 1.831 176.361 174.600 -0.118 0.000 1.038 216 S CA 1.516 59.652 58.200 -0.107 0.000 1.051 216 S CB -0.520 62.582 63.200 -0.164 0.000 0.944 216 S HN 0.324 nan 8.310 nan 0.000 0.433 217 V N 2.010 121.830 119.914 -0.156 0.000 2.252 217 V HA -0.250 3.867 4.120 -0.006 0.000 0.249 217 V C 2.695 178.787 176.094 -0.004 0.000 1.056 217 V CA 2.025 64.306 62.300 -0.032 0.000 1.022 217 V CB -1.358 30.475 31.823 0.016 0.000 0.641 217 V HN 0.606 nan 8.190 nan 0.000 0.445 218 A N -0.219 122.598 122.820 -0.005 0.000 1.902 218 A HA -0.260 4.057 4.320 -0.006 0.000 0.217 218 A C 1.990 179.541 177.584 -0.056 0.000 1.181 218 A CA 2.090 54.080 52.037 -0.078 0.000 0.623 218 A CB -0.678 18.338 19.000 0.026 0.000 0.818 218 A HN 0.550 nan 8.150 nan 0.000 0.443 219 D N -0.749 119.623 120.400 -0.047 0.000 2.117 219 D HA -0.137 4.499 4.640 -0.006 0.000 0.197 219 D C 1.890 178.139 176.300 -0.085 0.000 0.987 219 D CA 1.622 55.589 54.000 -0.055 0.000 0.829 219 D CB -0.307 40.462 40.800 -0.050 0.000 0.961 219 D HN 0.685 nan 8.370 nan 0.000 0.460 220 E N -0.464 119.652 120.200 -0.141 0.000 2.110 220 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 220 E C 1.390 177.818 176.600 -0.287 0.000 0.988 220 E CA 1.421 57.663 56.400 -0.263 0.000 0.804 220 E CB 0.020 29.465 29.700 -0.425 0.000 0.745 220 E HN 0.466 nan 8.360 nan 0.000 0.458 221 H N -1.705 117.337 119.070 -0.048 0.000 2.788 221 H HA 0.518 5.069 4.556 -0.007 0.000 0.262 221 H C -0.469 174.818 175.328 -0.067 0.000 0.968 221 H CA 0.248 56.268 56.048 -0.046 0.000 1.218 221 H CB 1.162 30.886 29.762 -0.063 0.000 1.443 221 H HN 0.126 nan 8.280 nan 0.000 0.478 222 A N 0.803 123.634 122.820 0.017 0.000 2.330 222 A HA 0.363 4.680 4.320 -0.006 0.000 0.313 222 A C -2.024 175.544 177.584 -0.026 0.000 1.124 222 A CA -1.568 50.455 52.037 -0.023 0.000 0.774 222 A CB 1.132 20.084 19.000 -0.079 0.000 1.198 222 A HN -0.058 nan 8.150 nan 0.000 0.465 223 P HA -0.170 nan 4.420 nan 0.000 0.217 223 P C 1.257 178.547 177.300 -0.018 0.000 1.148 223 P CA 0.958 64.047 63.100 -0.018 0.000 0.828 223 P CB 0.204 31.895 31.700 -0.015 0.000 0.783 224 I N -1.088 119.471 120.570 -0.019 0.000 3.001 224 I HA -0.093 4.073 4.170 -0.006 0.000 0.268 224 I C 0.231 176.340 176.117 -0.014 0.000 1.267 224 I CA 0.752 62.044 61.300 -0.014 0.000 1.472 224 I CB -0.361 37.633 38.000 -0.010 0.000 1.089 224 I HN -0.097 nan 8.210 nan 0.000 0.468 225 K N 1.556 121.943 120.400 -0.023 0.000 3.071 225 K HA -0.224 4.092 4.320 -0.006 0.000 0.265 225 K C -0.325 176.275 176.600 0.001 0.000 1.060 225 K CA 0.753 57.029 56.287 -0.018 0.000 0.767 225 K CB -1.363 31.128 32.500 -0.015 0.000 1.241 225 K HN 0.625 nan 8.250 nan 0.000 0.486 226 R N -1.627 118.875 120.500 0.003 0.000 2.716 226 R HA 0.483 4.819 4.340 -0.006 0.000 0.271 226 R C -0.864 175.472 176.300 0.060 0.000 1.028 226 R CA -1.132 55.009 56.100 0.069 0.000 0.883 226 R CB 0.626 30.962 30.300 0.060 0.000 1.250 226 R HN -0.101 nan 8.270 nan 0.000 0.465 227 F N 0.939 120.833 119.950 -0.095 0.000 2.406 227 F HA 0.486 5.009 4.527 -0.007 0.000 0.327 227 F C 1.205 176.975 175.800 -0.049 0.000 1.153 227 F CA 0.030 57.962 58.000 -0.114 0.000 1.218 227 F CB 1.205 40.108 39.000 -0.163 0.000 1.215 227 F HN 0.734 nan 8.300 nan 0.000 0.570 228 A N 1.518 124.412 122.820 0.125 0.000 2.332 228 A HA 0.446 4.762 4.320 -0.006 0.000 0.258 228 A C -0.077 177.592 177.584 0.142 0.000 1.087 228 A CA -0.407 51.697 52.037 0.110 0.000 0.802 228 A CB 0.084 19.137 19.000 0.087 0.000 1.042 228 A HN 0.760 nan 8.150 nan 0.000 0.489 229 S N 1.215 116.980 115.700 0.109 0.000 2.601 229 S HA 0.433 4.899 4.470 -0.006 0.000 0.271 229 S C -2.017 172.646 174.600 0.106 0.000 1.305 229 S CA -0.992 57.271 58.200 0.104 0.000 1.022 229 S CB 0.809 64.057 63.200 0.080 0.000 0.940 229 S HN 0.427 nan 8.310 nan 0.000 0.525 230 P HA -0.112 nan 4.420 nan 0.000 0.218 230 P C 1.313 178.653 177.300 0.067 0.000 1.148 230 P CA 1.183 64.336 63.100 0.088 0.000 0.822 230 P CB 0.034 31.778 31.700 0.073 0.000 0.784 231 E N 0.331 120.568 120.200 0.061 0.000 2.072 231 E HA -0.205 4.141 4.350 -0.006 0.000 0.191 231 E C 1.860 178.494 176.600 0.058 0.000 0.985 231 E CA 0.927 57.354 56.400 0.045 0.000 0.801 231 E CB -0.199 29.527 29.700 0.042 0.000 0.750 231 E HN 0.230 nan 8.360 nan 0.000 0.452 232 E N 0.216 120.460 120.200 0.073 0.000 2.058 232 E HA -0.222 4.124 4.350 -0.006 0.000 0.194 232 E C 2.185 178.862 176.600 0.128 0.000 0.997 232 E CA 1.203 57.654 56.400 0.085 0.000 0.801 232 E CB -0.117 29.633 29.700 0.083 0.000 0.746 232 E HN 0.210 nan 8.360 nan 0.000 0.450 233 L N 0.871 122.183 121.223 0.148 0.000 2.017 233 L HA -0.133 4.204 4.340 -0.006 0.000 0.208 233 L C 2.206 179.271 176.870 0.325 0.000 1.073 233 L CA 2.075 57.054 54.840 0.231 0.000 0.745 233 L CB -0.722 41.474 42.059 0.227 0.000 0.894 233 L HN 0.056 nan 8.230 nan 0.000 0.432 234 A N -0.317 122.610 122.820 0.179 0.000 1.948 234 A HA -0.320 3.996 4.320 -0.006 0.000 0.220 234 A C 2.048 179.708 177.584 0.126 0.000 1.177 234 A CA 2.309 54.411 52.037 0.107 0.000 0.636 234 A CB -1.198 17.772 19.000 -0.049 0.000 0.815 234 A HN 0.734 nan 8.150 nan 0.000 0.449 235 N N -1.625 117.136 118.700 0.101 0.000 2.137 235 N HA -0.180 4.556 4.740 -0.006 0.000 0.190 235 N C 1.477 177.045 175.510 0.097 0.000 1.017 235 N CA 1.582 54.659 53.050 0.046 0.000 0.859 235 N CB -0.319 38.183 38.487 0.024 0.000 1.002 235 N HN 0.554 nan 8.380 nan 0.000 0.428 236 F N 0.208 120.199 119.950 0.068 0.000 2.206 236 F HA -0.022 4.501 4.527 -0.006 0.000 0.298 236 F C 1.541 177.346 175.800 0.008 0.000 1.090 236 F CA 1.031 59.044 58.000 0.023 0.000 1.323 236 F CB -0.040 38.927 39.000 -0.055 0.000 1.028 236 F HN -0.048 nan 8.300 nan 0.000 0.492 237 F N -0.744 119.317 119.950 0.185 0.000 2.102 237 F HA -0.236 4.288 4.527 -0.006 0.000 0.298 237 F C 2.289 178.062 175.800 -0.046 0.000 1.105 237 F CA 1.395 59.451 58.000 0.093 0.000 1.239 237 F CB -1.014 38.006 39.000 0.034 0.000 0.991 237 F HN -0.286 nan 8.300 nan 0.000 0.474 238 V N -0.406 119.448 119.914 -0.099 0.000 2.295 238 V HA -0.311 3.805 4.120 -0.006 0.000 0.246 238 V C 2.089 178.154 176.094 -0.048 0.000 1.049 238 V CA 1.824 63.923 62.300 -0.335 0.000 1.024 238 V CB -0.798 30.763 31.823 -0.436 0.000 0.648 238 V HN 0.320 nan 8.190 nan 0.000 0.447 239 F N 0.301 120.148 119.950 -0.171 0.000 2.095 239 F HA -0.182 4.341 4.527 -0.006 0.000 0.298 239 F C 2.101 177.798 175.800 -0.172 0.000 1.104 239 F CA 1.696 59.568 58.000 -0.214 0.000 1.232 239 F CB -0.297 38.471 39.000 -0.388 0.000 0.987 239 F HN -0.004 nan 8.300 nan 0.000 0.475 240 L N -0.702 120.397 121.223 -0.206 0.000 2.191 240 L HA -0.249 4.087 4.340 -0.006 0.000 0.212 240 L C 1.927 178.706 176.870 -0.152 0.000 1.103 240 L CA 0.940 55.642 54.840 -0.231 0.000 0.769 240 L CB -0.679 41.365 42.059 -0.025 0.000 0.908 240 L HN 0.295 nan 8.230 nan 0.000 0.438 241 C N -0.677 118.614 119.300 -0.016 0.000 2.673 241 C HA 0.095 4.552 4.460 -0.006 0.000 0.274 241 C C 1.729 176.712 174.990 -0.011 0.000 1.276 241 C CA -0.382 58.673 59.018 0.061 0.000 1.701 241 C CB -1.322 26.592 27.740 0.290 0.000 1.836 241 C HN 0.519 nan 8.230 nan 0.000 0.596 242 S N 0.326 115.939 115.700 -0.146 0.000 2.707 242 S HA 0.286 4.752 4.470 -0.006 0.000 0.276 242 S C 0.429 174.922 174.600 -0.177 0.000 1.179 242 S CA -0.329 57.782 58.200 -0.148 0.000 0.992 242 S CB 0.672 63.746 63.200 -0.210 0.000 1.030 242 S HN 0.464 nan 8.310 nan 0.000 0.554 243 E N -0.093 120.034 120.200 -0.121 0.000 2.516 243 E HA 0.035 4.381 4.350 -0.006 0.000 0.199 243 E C 1.316 177.843 176.600 -0.122 0.000 1.069 243 E CA 0.069 56.409 56.400 -0.099 0.000 0.876 243 E CB 0.057 29.723 29.700 -0.057 0.000 0.843 243 E HN 0.384 nan 8.360 nan 0.000 0.530 244 R N -0.250 120.124 120.500 -0.210 0.000 2.280 244 R HA 0.155 4.492 4.340 -0.006 0.000 0.195 244 R C 0.859 176.959 176.300 -0.333 0.000 0.935 244 R CA 0.266 56.242 56.100 -0.206 0.000 1.033 244 R CB 0.546 30.778 30.300 -0.113 0.000 0.964 244 R HN -0.055 nan 8.270 nan 0.000 0.489 245 A N 1.358 123.900 122.820 -0.462 0.000 2.965 245 A HA 0.143 4.459 4.320 -0.006 0.000 0.304 245 A C 1.070 178.575 177.584 -0.131 0.000 1.214 245 A CA -0.358 51.448 52.037 -0.386 0.000 0.977 245 A CB -0.327 18.306 19.000 -0.612 0.000 1.127 245 A HN 0.185 nan 8.150 nan 0.000 0.572 246 T N -4.039 110.488 114.554 -0.046 0.000 3.118 246 T HA -0.034 4.312 4.350 -0.006 0.000 0.260 246 T C 1.033 175.801 174.700 0.115 0.000 1.139 246 T CA 0.953 63.062 62.100 0.014 0.000 1.085 246 T CB -0.401 68.480 68.868 0.022 0.000 0.934 246 T HN 0.409 nan 8.240 nan 0.000 0.518 247 Y N 1.602 121.894 120.300 -0.013 0.000 2.467 247 Y HA 0.465 5.011 4.550 -0.006 0.000 0.250 247 Y C 0.449 176.380 175.900 0.051 0.000 1.155 247 Y CA -1.238 56.873 58.100 0.018 0.000 1.249 247 Y CB 0.448 38.924 38.460 0.027 0.000 1.146 247 Y HN 0.079 nan 8.280 nan 0.000 0.524 248 S N 1.006 116.751 115.700 0.075 0.000 2.422 248 S HA 0.487 4.954 4.470 -0.006 0.000 0.283 248 S C -0.661 173.953 174.600 0.023 0.000 1.163 248 S CA -0.280 57.992 58.200 0.119 0.000 1.054 248 S CB 0.576 63.908 63.200 0.221 0.000 0.967 248 S HN -0.012 nan 8.310 nan 0.000 0.499 249 V N 2.117 122.003 119.914 -0.046 0.000 2.668 249 V HA 0.650 4.766 4.120 -0.006 0.000 0.304 249 V C 0.742 176.786 176.094 -0.084 0.000 1.071 249 V CA -0.407 61.843 62.300 -0.083 0.000 0.894 249 V CB 1.273 33.001 31.823 -0.160 0.000 1.008 249 V HN 1.023 nan 8.190 nan 0.000 0.425 250 G N 3.798 112.555 108.800 -0.072 0.000 2.198 250 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.260 250 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.260 250 G C 0.224 175.047 174.900 -0.127 0.000 1.025 250 G CA 0.586 45.629 45.100 -0.094 0.000 0.769 250 G HN 0.743 nan 8.290 nan 0.000 0.507 251 S N -0.711 114.887 115.700 -0.171 0.000 2.690 251 S HA 0.863 5.329 4.470 -0.006 0.000 0.291 251 S C 0.340 174.677 174.600 -0.438 0.000 1.138 251 S CA 0.097 58.079 58.200 -0.363 0.000 1.013 251 S CB 1.957 64.785 63.200 -0.620 0.000 1.053 251 S HN 1.576 nan 8.310 nan 0.000 0.539 252 A N 1.620 124.147 122.820 -0.488 0.000 2.319 252 A HA 0.694 5.010 4.320 -0.006 0.000 0.310 252 A C -1.775 175.528 177.584 -0.468 0.000 1.152 252 A CA -0.472 51.322 52.037 -0.405 0.000 0.783 252 A CB 0.247 19.102 19.000 -0.242 0.000 1.184 252 A HN 0.691 nan 8.150 nan 0.000 0.474 253 Y N 1.641 121.816 120.300 -0.208 0.000 2.334 253 Y HA 0.498 5.044 4.550 -0.006 0.000 0.336 253 Y C -0.434 175.216 175.900 -0.417 0.000 0.960 253 Y CA -0.830 57.149 58.100 -0.201 0.000 1.164 253 Y CB 1.062 39.411 38.460 -0.185 0.000 1.155 253 Y HN 0.601 nan 8.280 nan 0.000 0.478 254 F N 2.526 122.419 119.950 -0.095 0.000 2.396 254 F HA 0.483 5.006 4.527 -0.007 0.000 0.343 254 F C 0.032 175.692 175.800 -0.234 0.000 1.104 254 F CA -0.664 57.253 58.000 -0.139 0.000 1.161 254 F CB 0.947 39.903 39.000 -0.073 0.000 1.146 254 F HN 0.058 nan 8.300 nan 0.000 0.522 255 V N 3.004 122.863 119.914 -0.092 0.000 2.380 255 V HA 0.214 4.330 4.120 -0.006 0.000 0.268 255 V C -0.806 175.286 176.094 -0.002 0.000 1.008 255 V CA -0.586 61.641 62.300 -0.123 0.000 0.823 255 V CB 0.830 32.505 31.823 -0.248 0.000 1.053 255 V HN 0.853 nan 8.190 nan 0.000 0.446 256 D N 1.549 121.968 120.400 0.032 0.000 2.563 256 D HA 0.182 4.818 4.640 -0.006 0.000 0.256 256 D C 1.304 177.604 176.300 -0.001 0.000 1.400 256 D CA 0.384 54.405 54.000 0.035 0.000 0.800 256 D CB 0.312 41.174 40.800 0.102 0.000 1.145 256 D HN 0.664 nan 8.370 nan 0.000 0.501 257 G N 0.340 109.140 108.800 -0.001 0.000 2.258 257 G HA2 -0.010 3.946 3.960 -0.006 0.000 0.274 257 G HA3 -0.010 3.946 3.960 -0.006 0.000 0.274 257 G C 1.283 176.174 174.900 -0.014 0.000 1.021 257 G CA 0.826 45.919 45.100 -0.011 0.000 0.798 257 G HN 1.511 nan 8.290 nan 0.000 0.507 258 G N -1.448 107.346 108.800 -0.009 0.000 2.175 258 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.244 258 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.244 258 G C 1.030 175.919 174.900 -0.019 0.000 0.982 258 G CA 1.250 46.340 45.100 -0.017 0.000 0.641 258 G HN 1.347 nan 8.290 nan 0.000 0.527 259 M N -0.323 119.270 119.600 -0.012 0.000 2.296 259 M HA 0.282 4.759 4.480 -0.006 0.000 0.265 259 M C 1.260 177.556 176.300 -0.006 0.000 1.064 259 M CA 0.662 55.964 55.300 0.003 0.000 1.109 259 M CB -0.004 32.596 32.600 0.001 0.000 1.396 259 M HN 0.321 nan 8.290 nan 0.000 0.430 260 L N 2.306 123.499 121.223 -0.050 0.000 2.477 260 L HA 0.035 4.372 4.340 -0.006 0.000 0.272 260 L C 0.677 177.487 176.870 -0.100 0.000 1.157 260 L CA 0.466 55.232 54.840 -0.123 0.000 0.889 260 L CB 0.428 42.280 42.059 -0.346 0.000 1.158 260 L HN 0.064 nan 8.230 nan 0.000 0.473 261 K N 2.344 122.705 120.400 -0.065 0.000 2.400 261 K HA 0.137 4.453 4.320 -0.006 0.000 0.194 261 K C 0.476 177.042 176.600 -0.056 0.000 1.033 261 K CA 0.668 56.930 56.287 -0.041 0.000 1.021 261 K CB -0.350 32.147 32.500 -0.007 0.000 0.808 261 K HN 0.835 nan 8.250 nan 0.000 0.505 262 T N -2.502 111.999 114.554 -0.089 0.000 2.942 262 T HA 0.479 4.825 4.350 -0.006 0.000 0.289 262 T C 0.743 175.371 174.700 -0.120 0.000 1.044 262 T CA -0.914 61.135 62.100 -0.086 0.000 1.023 262 T CB 1.504 70.328 68.868 -0.072 0.000 1.123 262 T HN -0.124 nan 8.240 nan 0.000 0.512 263 L N 0.000 121.171 121.223 -0.087 0.000 2.949 263 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 263 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 263 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502