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 1k47_1_C DATA FIRST_RESID 2 DATA SEQUENCE IAVKTCGKLY WAGEYAILEP GQLALIKDIP IYXRAEIAFS DSYRIYSDXX DATA SEQUENCE XXXXXXXXNP DYSLIQETIA LXGDFLAVRG QNLRPFSLAI YGKXEREGKK DATA SEQUENCE FGLGSSGSVV VLVVKALLAL YNLSVDQNLL FKLTSAVLLK RGDNGSXGDL DATA SEQUENCE ACIAAEDLVL YQSFDRQKVA AWLEEENLAT VLERDWGFSI SQVKPTLECD DATA SEQUENCE FLVGWTKEVA VSSHXVQQIK QNINQNFLTS SKETVVSLVE ALEQGKSEKI DATA SEQUENCE IEQVEVASKL LEGLSTDIYT PLLRQLKEAS QDLQAVAKSS GAGGGDCGIA DATA SEQUENCE LSFDAQSTKT LKNRWADLGI ELLYQERIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.004 0.000 1.063 2 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 2 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 3 A N 5.488 128.310 122.820 0.003 0.000 2.330 3 A HA 0.971 5.291 4.320 -0.000 0.000 0.327 3 A C -0.654 176.912 177.584 -0.031 0.000 1.155 3 A CA -0.541 51.501 52.037 0.007 0.000 0.803 3 A CB 1.599 20.613 19.000 0.024 0.000 1.208 3 A HN 0.893 nan 8.150 nan 0.000 0.477 4 V N -0.285 119.599 119.914 -0.050 0.000 3.159 4 V HA 0.922 5.042 4.120 -0.000 0.000 0.308 4 V C -0.901 175.126 176.094 -0.112 0.000 1.190 4 V CA -0.995 61.261 62.300 -0.074 0.000 1.037 4 V CB 1.859 33.648 31.823 -0.055 0.000 1.060 4 V HN 1.181 nan 8.190 nan 0.000 0.437 5 K N 0.120 120.448 120.400 -0.119 0.000 2.512 5 K HA 0.860 5.180 4.320 -0.000 0.000 0.263 5 K C -1.305 175.291 176.600 -0.006 0.000 0.966 5 K CA -0.608 55.608 56.287 -0.120 0.000 0.851 5 K CB 2.431 34.749 32.500 -0.303 0.000 1.395 5 K HN 0.703 nan 8.250 nan 0.000 0.440 6 T N 0.853 115.467 114.554 0.099 0.000 2.916 6 T HA 0.378 4.727 4.350 -0.000 0.000 0.298 6 T C 0.087 174.902 174.700 0.192 0.000 1.031 6 T CA -0.764 61.404 62.100 0.115 0.000 0.993 6 T CB 0.815 69.696 68.868 0.020 0.000 1.045 6 T HN 0.891 nan 8.240 nan 0.000 0.454 7 C N 1.510 120.868 119.300 0.097 0.000 2.590 7 C HA 1.008 5.468 4.460 -0.000 0.000 0.354 7 C C 1.297 176.198 174.990 -0.150 0.000 1.622 7 C CA -0.326 58.590 59.018 -0.170 0.000 2.050 7 C CB -0.552 27.058 27.740 -0.215 0.000 1.960 7 C HN 0.994 nan 8.230 nan 0.000 0.550 8 G N -0.019 108.656 108.800 -0.208 0.000 2.795 8 G HA2 0.759 4.719 3.960 -0.000 0.000 0.267 8 G HA3 0.759 4.719 3.960 -0.000 0.000 0.267 8 G C -1.154 173.680 174.900 -0.110 0.000 1.362 8 G CA -0.639 44.383 45.100 -0.130 0.000 1.048 8 G HN 1.176 nan 8.290 nan 0.000 0.547 9 K N -1.798 118.567 120.400 -0.058 0.000 2.556 9 K HA 0.745 5.065 4.320 -0.000 0.000 0.274 9 K C -1.683 174.948 176.600 0.051 0.000 0.966 9 K CA -0.749 55.513 56.287 -0.042 0.000 0.865 9 K CB 1.770 34.226 32.500 -0.072 0.000 1.444 9 K HN 0.400 nan 8.250 nan 0.000 0.433 10 L N 2.465 123.740 121.223 0.087 0.000 2.505 10 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 10 L C -1.236 175.801 176.870 0.277 0.000 0.954 10 L CA -1.045 53.944 54.840 0.247 0.000 0.852 10 L CB 1.640 43.920 42.059 0.367 0.000 1.282 10 L HN 0.651 nan 8.230 nan 0.000 0.403 11 Y N 1.298 121.707 120.300 0.183 0.000 2.397 11 Y HA -0.013 4.537 4.550 -0.000 0.000 0.335 11 Y C 0.243 176.409 175.900 0.443 0.000 1.213 11 Y CA 0.660 58.883 58.100 0.206 0.000 1.391 11 Y CB 0.762 39.308 38.460 0.143 0.000 1.293 11 Y HN 0.553 nan 8.280 nan 0.000 0.557 12 W N 0.633 122.050 121.300 0.195 0.000 2.893 12 W HA 0.565 5.225 4.660 -0.000 0.000 0.253 12 W C -0.123 176.505 176.519 0.182 0.000 1.171 12 W CA 0.361 57.801 57.345 0.158 0.000 1.480 12 W CB 0.089 29.586 29.460 0.061 0.000 0.963 12 W HN 0.486 nan 8.180 nan 0.000 0.637 13 A N -1.386 121.694 122.820 0.434 0.000 2.605 13 A HA 0.569 4.889 4.320 -0.000 0.000 0.294 13 A C 0.431 178.207 177.584 0.321 0.000 1.062 13 A CA 0.074 52.305 52.037 0.323 0.000 0.682 13 A CB 0.530 19.681 19.000 0.253 0.000 1.278 13 A HN 0.686 nan 8.150 nan 0.000 0.410 14 G N 0.161 109.120 108.800 0.266 0.000 2.163 14 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.213 14 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.213 14 G C -0.103 174.952 174.900 0.258 0.000 0.991 14 G CA 0.328 45.569 45.100 0.235 0.000 0.653 14 G HN 1.003 nan 8.290 nan 0.000 0.518 15 E N -0.813 119.527 120.200 0.233 0.000 2.442 15 E HA 0.434 4.783 4.350 -0.000 0.000 0.262 15 E C 1.021 177.768 176.600 0.246 0.000 1.004 15 E CA 0.545 56.959 56.400 0.024 0.000 0.928 15 E CB 0.092 29.803 29.700 0.018 0.000 0.937 15 E HN 0.506 nan 8.360 nan 0.000 0.446 16 Y N 0.127 120.466 120.300 0.065 0.000 2.769 16 Y HA -0.444 4.106 4.550 -0.000 0.000 0.487 16 Y C 1.949 177.990 175.900 0.235 0.000 1.131 16 Y CA 1.656 59.830 58.100 0.123 0.000 2.888 16 Y CB -1.755 36.760 38.460 0.092 0.000 0.920 16 Y HN 0.600 nan 8.280 nan 0.000 0.553 17 A N 0.147 123.273 122.820 0.511 0.000 1.908 17 A HA -0.201 4.118 4.320 -0.000 0.000 0.218 17 A C 1.916 179.594 177.584 0.156 0.000 1.181 17 A CA 2.002 54.219 52.037 0.300 0.000 0.627 17 A CB -0.794 18.168 19.000 -0.064 0.000 0.818 17 A HN 0.580 nan 8.150 nan 0.000 0.445 18 I N -0.030 120.631 120.570 0.152 0.000 2.623 18 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 18 I C 1.809 177.992 176.117 0.111 0.000 1.204 18 I CA 0.935 62.323 61.300 0.147 0.000 1.444 18 I CB -0.294 37.868 38.000 0.270 0.000 1.094 18 I HN 0.348 nan 8.210 nan 0.000 0.451 19 L N -0.147 121.129 121.223 0.089 0.000 2.456 19 L HA -0.066 4.273 4.340 -0.000 0.000 0.224 19 L C 0.813 177.699 176.870 0.026 0.000 1.148 19 L CA 0.244 55.111 54.840 0.045 0.000 0.825 19 L CB -0.540 41.547 42.059 0.048 0.000 0.937 19 L HN 0.193 nan 8.230 nan 0.000 0.450 20 E N 1.098 121.325 120.200 0.045 0.000 2.167 20 E HA 0.218 4.568 4.350 -0.000 0.000 0.284 20 E C -2.377 174.223 176.600 0.001 0.000 1.016 20 E CA -2.852 53.563 56.400 0.024 0.000 0.817 20 E CB 0.921 30.647 29.700 0.042 0.000 1.080 20 E HN -0.164 nan 8.360 nan 0.000 0.397 21 P HA 0.089 nan 4.420 nan 0.000 0.261 21 P C 0.389 177.691 177.300 0.004 0.000 1.183 21 P CA 1.198 64.293 63.100 -0.009 0.000 0.761 21 P CB 0.706 32.400 31.700 -0.011 0.000 0.785 22 G N 1.417 110.217 108.800 0.001 0.000 2.232 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 22 G C 0.312 175.195 174.900 -0.028 0.000 0.996 22 G CA -0.435 44.660 45.100 -0.007 0.000 0.626 22 G HN 0.481 nan 8.290 nan 0.000 0.509 23 Q N 0.068 119.851 119.800 -0.028 0.000 2.471 23 Q HA 0.669 5.008 4.340 -0.000 0.000 0.223 23 Q C 0.726 176.700 176.000 -0.043 0.000 1.045 23 Q CA 0.187 55.975 55.803 -0.025 0.000 0.956 23 Q CB 0.780 29.520 28.738 0.003 0.000 1.249 23 Q HN 0.559 nan 8.270 nan 0.000 0.549 24 L N -0.158 121.056 121.223 -0.015 0.000 2.319 24 L HA 0.863 5.203 4.340 -0.000 0.000 0.267 24 L C -0.562 176.355 176.870 0.077 0.000 1.011 24 L CA -1.026 53.814 54.840 -0.001 0.000 0.818 24 L CB 1.999 44.057 42.059 -0.002 0.000 1.316 24 L HN 0.599 nan 8.230 nan 0.000 0.432 25 A N 2.113 125.002 122.820 0.115 0.000 2.547 25 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 25 A C -1.575 176.062 177.584 0.088 0.000 1.056 25 A CA -0.409 51.736 52.037 0.180 0.000 0.688 25 A CB 1.666 20.861 19.000 0.325 0.000 1.282 25 A HN 0.637 nan 8.150 nan 0.000 0.400 26 L N 3.204 124.476 121.223 0.081 0.000 2.265 26 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 26 L C -1.181 175.597 176.870 -0.154 0.000 1.033 26 L CA -0.458 54.375 54.840 -0.012 0.000 0.814 26 L CB 0.643 42.768 42.059 0.110 0.000 1.203 26 L HN 0.640 nan 8.230 nan 0.000 0.423 27 I N 3.991 124.356 120.570 -0.342 0.000 2.498 27 I HA 0.370 4.539 4.170 -0.000 0.000 0.290 27 I C -0.529 175.260 176.117 -0.546 0.000 1.032 27 I CA -0.883 60.124 61.300 -0.488 0.000 1.073 27 I CB 2.084 39.718 38.000 -0.609 0.000 1.251 27 I HN 0.367 nan 8.210 nan 0.000 0.426 28 K N 5.671 125.705 120.400 -0.611 0.000 2.182 28 K HA 0.282 4.602 4.320 -0.000 0.000 0.262 28 K C -0.778 175.655 176.600 -0.279 0.000 0.957 28 K CA -0.536 55.381 56.287 -0.616 0.000 0.842 28 K CB 0.960 32.887 32.500 -0.955 0.000 1.099 28 K HN 0.628 nan 8.250 nan 0.000 0.438 29 D N 4.693 124.952 120.400 -0.235 0.000 2.256 29 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 29 D C -0.265 175.956 176.300 -0.133 0.000 1.093 29 D CA -0.313 53.590 54.000 -0.160 0.000 0.882 29 D CB 0.846 41.559 40.800 -0.144 0.000 1.185 29 D HN 0.228 nan 8.370 nan 0.000 0.437 30 I N 2.552 123.007 120.570 -0.191 0.000 2.378 30 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 30 I C -2.050 173.746 176.117 -0.535 0.000 0.992 30 I CA -2.856 58.230 61.300 -0.357 0.000 1.154 30 I CB 1.265 39.084 38.000 -0.302 0.000 1.315 30 I HN 0.161 nan 8.210 nan 0.000 0.448 31 P HA 0.142 nan 4.420 nan 0.000 0.288 31 P C 0.039 176.780 177.300 -0.933 0.000 1.448 31 P CA 0.796 63.454 63.100 -0.737 0.000 0.764 31 P CB -0.223 31.329 31.700 -0.247 0.000 1.472 32 I N -0.097 120.016 120.570 -0.761 0.000 2.312 32 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 32 I C 0.243 176.086 176.117 -0.457 0.000 1.008 32 I CA -0.803 60.236 61.300 -0.436 0.000 1.226 32 I CB 0.553 38.427 38.000 -0.210 0.000 1.371 32 I HN -0.032 nan 8.210 nan 0.000 0.468 36 A N 1.004 123.659 122.820 -0.275 0.000 2.606 36 A HA 0.699 5.019 4.320 -0.000 0.000 0.293 36 A C -1.667 175.974 177.584 0.095 0.000 1.082 36 A CA -0.737 51.286 52.037 -0.025 0.000 0.685 36 A CB 2.147 21.145 19.000 -0.004 0.000 1.284 36 A HN 0.458 nan 8.150 nan 0.000 0.408 37 E N 0.482 120.798 120.200 0.194 0.000 2.272 37 E HA 0.631 4.981 4.350 -0.000 0.000 0.269 37 E C -1.552 175.124 176.600 0.127 0.000 0.877 37 E CA -0.301 56.194 56.400 0.159 0.000 0.755 37 E CB 2.633 32.454 29.700 0.202 0.000 1.192 37 E HN 0.661 nan 8.360 nan 0.000 0.422 38 I N 0.782 121.392 120.570 0.065 0.000 2.894 38 I HA 0.782 4.952 4.170 -0.000 0.000 0.302 38 I C -1.762 174.342 176.117 -0.021 0.000 1.188 38 I CA -0.509 60.819 61.300 0.047 0.000 1.014 38 I CB 1.815 39.803 38.000 -0.021 0.000 1.242 38 I HN 0.663 nan 8.210 nan 0.000 0.430 39 A N 4.469 127.273 122.820 -0.026 0.000 2.583 39 A HA 0.557 4.877 4.320 -0.000 0.000 0.292 39 A C -1.658 175.891 177.584 -0.058 0.000 1.045 39 A CA -0.540 51.441 52.037 -0.093 0.000 0.672 39 A CB 0.492 19.512 19.000 0.034 0.000 1.283 39 A HN 0.547 nan 8.150 nan 0.000 0.419 40 F N 1.608 121.600 119.950 0.070 0.000 2.444 40 F HA 0.509 5.036 4.527 -0.000 0.000 0.331 40 F C 1.437 177.268 175.800 0.052 0.000 1.167 40 F CA 1.670 59.709 58.000 0.065 0.000 1.262 40 F CB 1.300 40.298 39.000 -0.004 0.000 1.196 40 F HN 0.870 nan 8.300 nan 0.000 0.583 41 S N -0.428 115.400 115.700 0.214 0.000 2.727 41 S HA 0.274 4.744 4.470 -0.000 0.000 0.278 41 S C -0.155 174.461 174.600 0.027 0.000 1.186 41 S CA -0.891 57.370 58.200 0.102 0.000 0.836 41 S CB 1.266 64.514 63.200 0.081 0.000 1.186 41 S HN 0.438 nan 8.310 nan 0.000 0.499 42 D N 1.682 122.090 120.400 0.014 0.000 2.117 42 D HA 0.096 4.736 4.640 -0.000 0.000 0.197 42 D C 1.079 177.350 176.300 -0.048 0.000 0.987 42 D CA 2.168 56.163 54.000 -0.008 0.000 0.829 42 D CB -0.099 40.706 40.800 0.009 0.000 0.961 42 D HN 0.724 nan 8.370 nan 0.000 0.460 43 S N -1.916 113.742 115.700 -0.071 0.000 2.685 43 S HA 0.474 4.944 4.470 -0.000 0.000 0.282 43 S C -1.011 173.466 174.600 -0.205 0.000 1.159 43 S CA -1.024 57.115 58.200 -0.102 0.000 0.833 43 S CB 0.765 63.962 63.200 -0.005 0.000 1.151 43 S HN -0.009 nan 8.310 nan 0.000 0.485 44 Y N 0.961 121.177 120.300 -0.139 0.000 2.402 44 Y HA 0.570 5.119 4.550 -0.000 0.000 0.333 44 Y C 1.091 176.817 175.900 -0.290 0.000 1.076 44 Y CA 0.080 57.997 58.100 -0.305 0.000 1.299 44 Y CB 0.707 38.978 38.460 -0.315 0.000 1.197 44 Y HN 0.449 nan 8.280 nan 0.000 0.517 45 R N 3.577 123.914 120.500 -0.273 0.000 2.668 45 R HA 0.631 4.971 4.340 -0.000 0.000 0.272 45 R C -1.675 174.315 176.300 -0.517 0.000 1.019 45 R CA -0.961 54.894 56.100 -0.409 0.000 0.894 45 R CB 2.416 32.354 30.300 -0.603 0.000 1.228 45 R HN 0.599 nan 8.270 nan 0.000 0.460 46 I N 2.501 122.818 120.570 -0.422 0.000 2.436 46 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 46 I C -0.887 175.107 176.117 -0.204 0.000 1.010 46 I CA -0.701 60.462 61.300 -0.228 0.000 1.098 46 I CB 1.325 39.313 38.000 -0.019 0.000 1.266 46 I HN 0.469 nan 8.210 nan 0.000 0.434 47 Y N 2.974 123.331 120.300 0.094 0.000 2.650 47 Y HA 0.685 5.235 4.550 -0.000 0.000 0.331 47 Y C 0.415 176.368 175.900 0.088 0.000 1.082 47 Y CA -0.730 57.417 58.100 0.079 0.000 1.171 47 Y CB 2.205 40.698 38.460 0.055 0.000 1.326 47 Y HN 0.438 nan 8.280 nan 0.000 0.513 48 S N -0.460 115.399 115.700 0.265 0.000 2.625 48 S HA 0.237 4.707 4.470 -0.000 0.000 0.271 48 S C -1.579 173.069 174.600 0.081 0.000 1.161 48 S CA -1.083 57.211 58.200 0.158 0.000 0.820 48 S CB 1.502 64.779 63.200 0.129 0.000 1.137 48 S HN 0.521 nan 8.310 nan 0.000 0.470 61 P HA 0.160 nan 4.420 nan 0.000 0.306 61 P C -0.529 176.810 177.300 0.065 0.000 1.301 61 P CA -0.051 63.074 63.100 0.041 0.000 0.744 61 P CB 0.227 31.945 31.700 0.030 0.000 1.400 62 D N -0.744 119.684 120.400 0.047 0.000 2.336 62 D HA -0.007 4.633 4.640 -0.000 0.000 0.249 62 D C 0.440 176.789 176.300 0.082 0.000 1.213 62 D CA -0.103 53.934 54.000 0.061 0.000 0.870 62 D CB 0.266 41.082 40.800 0.026 0.000 1.076 62 D HN 0.252 nan 8.370 nan 0.000 0.483 63 Y N 3.201 123.498 120.300 -0.005 0.000 2.114 63 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 63 Y C 2.588 178.483 175.900 -0.008 0.000 1.143 63 Y CA 2.308 60.405 58.100 -0.006 0.000 1.135 63 Y CB -0.249 38.206 38.460 -0.008 0.000 0.980 63 Y HN 0.521 nan 8.280 nan 0.000 0.499 64 S N -0.203 115.557 115.700 0.101 0.000 2.383 64 S HA -0.237 4.232 4.470 -0.000 0.000 0.229 64 S C 1.988 176.558 174.600 -0.049 0.000 1.030 64 S CA 1.399 59.610 58.200 0.019 0.000 1.002 64 S CB -1.134 62.097 63.200 0.052 0.000 0.829 64 S HN 0.399 nan 8.310 nan 0.000 0.467 65 L N 1.751 122.951 121.223 -0.038 0.000 2.012 65 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 65 L C 2.285 179.108 176.870 -0.077 0.000 1.073 65 L CA 1.514 56.327 54.840 -0.046 0.000 0.748 65 L CB -0.696 41.345 42.059 -0.031 0.000 0.891 65 L HN 0.363 nan 8.230 nan 0.000 0.431 66 I N -1.037 119.459 120.570 -0.123 0.000 2.286 66 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 66 I C 2.428 178.447 176.117 -0.163 0.000 1.115 66 I CA 0.908 62.119 61.300 -0.147 0.000 1.392 66 I CB -0.356 37.515 38.000 -0.215 0.000 1.065 66 I HN 0.399 nan 8.210 nan 0.000 0.418 67 Q N 0.527 120.189 119.800 -0.231 0.000 2.119 67 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 67 Q C 1.989 177.935 176.000 -0.090 0.000 0.972 67 Q CA 1.436 57.128 55.803 -0.183 0.000 0.847 67 Q CB -0.175 28.451 28.738 -0.187 0.000 0.903 67 Q HN 0.604 nan 8.270 nan 0.000 0.433 68 E N -0.140 120.018 120.200 -0.069 0.000 2.107 68 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 68 E C 1.983 178.566 176.600 -0.029 0.000 0.982 68 E CA 1.318 57.694 56.400 -0.039 0.000 0.809 68 E CB 0.103 29.784 29.700 -0.031 0.000 0.756 68 E HN 0.273 nan 8.360 nan 0.000 0.459 69 T N 1.241 115.774 114.554 -0.035 0.000 2.746 69 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 69 T C 1.935 176.633 174.700 -0.003 0.000 1.039 69 T CA 0.885 62.969 62.100 -0.026 0.000 1.142 69 T CB -0.146 68.701 68.868 -0.034 0.000 0.866 69 T HN 0.118 nan 8.240 nan 0.000 0.444 70 I N 1.327 121.906 120.570 0.015 0.000 2.315 70 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 70 I C 2.947 179.094 176.117 0.050 0.000 1.117 70 I CA 0.981 62.325 61.300 0.074 0.000 1.404 70 I CB -0.511 37.572 38.000 0.139 0.000 1.071 70 I HN 0.193 nan 8.210 nan 0.000 0.419 71 A N 0.846 123.672 122.820 0.011 0.000 1.877 71 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 71 A C 1.493 179.091 177.584 0.023 0.000 1.186 71 A CA 0.868 52.908 52.037 0.006 0.000 0.620 71 A CB -0.730 18.262 19.000 -0.012 0.000 0.822 71 A HN 0.292 nan 8.150 nan 0.000 0.443 75 D N 0.761 121.190 120.400 0.049 0.000 2.097 75 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 75 D C 2.008 178.348 176.300 0.067 0.000 0.984 75 D CA 0.939 54.971 54.000 0.052 0.000 0.826 75 D CB -0.180 40.662 40.800 0.070 0.000 0.973 75 D HN 0.245 nan 8.370 nan 0.000 0.460 76 F N 1.700 121.627 119.950 -0.038 0.000 2.161 76 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 76 F C 2.138 177.895 175.800 -0.071 0.000 1.089 76 F CA 1.068 59.042 58.000 -0.043 0.000 1.282 76 F CB -0.361 38.612 39.000 -0.045 0.000 1.010 76 F HN -0.123 nan 8.300 nan 0.000 0.485 77 L N -0.258 120.848 121.223 -0.196 0.000 2.093 77 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 77 L C 2.781 179.485 176.870 -0.277 0.000 1.085 77 L CA 0.986 55.612 54.840 -0.357 0.000 0.755 77 L CB -1.143 40.684 42.059 -0.385 0.000 0.904 77 L HN 0.236 nan 8.230 nan 0.000 0.435 78 A N -0.286 122.435 122.820 -0.165 0.000 1.933 78 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 78 A C 2.333 179.838 177.584 -0.132 0.000 1.175 78 A CA 1.613 53.585 52.037 -0.108 0.000 0.628 78 A CB -0.685 18.285 19.000 -0.051 0.000 0.814 78 A HN 0.190 nan 8.150 nan 0.000 0.444 79 V N 0.155 119.962 119.914 -0.179 0.000 2.237 79 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 79 V C 2.261 178.219 176.094 -0.226 0.000 1.046 79 V CA 1.838 64.032 62.300 -0.177 0.000 1.007 79 V CB -0.748 30.966 31.823 -0.182 0.000 0.638 79 V HN 0.411 nan 8.190 nan 0.000 0.445 80 R N 0.637 120.909 120.500 -0.381 0.000 2.366 80 R HA 0.081 4.420 4.340 -0.000 0.000 0.201 80 R C 1.660 177.852 176.300 -0.180 0.000 1.057 80 R CA 0.494 56.406 56.100 -0.313 0.000 1.086 80 R CB -1.394 28.636 30.300 -0.451 0.000 0.914 80 R HN 0.723 nan 8.270 nan 0.000 0.476 81 G N 0.037 108.749 108.800 -0.146 0.000 2.148 81 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 81 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 81 G C 0.149 175.015 174.900 -0.056 0.000 0.981 81 G CA 0.171 45.221 45.100 -0.083 0.000 0.670 81 G HN 0.309 nan 8.290 nan 0.000 0.528 82 Q N -0.442 119.307 119.800 -0.084 0.000 2.166 82 Q HA 0.551 4.891 4.340 -0.000 0.000 0.226 82 Q C -0.214 175.766 176.000 -0.033 0.000 0.989 82 Q CA -0.610 55.179 55.803 -0.024 0.000 0.966 82 Q CB 0.916 29.619 28.738 -0.058 0.000 1.173 82 Q HN 0.276 nan 8.270 nan 0.000 0.509 83 N N 0.579 119.315 118.700 0.060 0.000 2.260 83 N HA 0.279 5.019 4.740 -0.000 0.000 0.293 83 N C -1.251 174.369 175.510 0.183 0.000 1.058 83 N CA -0.629 52.467 53.050 0.076 0.000 0.824 83 N CB 1.594 40.136 38.487 0.093 0.000 1.551 83 N HN 0.302 nan 8.380 nan 0.000 0.475 84 L N 2.304 123.625 121.223 0.163 0.000 2.410 84 L HA 0.281 4.621 4.340 -0.000 0.000 0.273 84 L C 0.319 177.467 176.870 0.463 0.000 1.152 84 L CA 0.679 55.727 54.840 0.346 0.000 0.855 84 L CB -0.095 42.137 42.059 0.288 0.000 1.129 84 L HN 0.453 nan 8.230 nan 0.000 0.463 85 R N 4.170 125.031 120.500 0.601 0.000 2.912 85 R HA 0.559 4.899 4.340 -0.000 0.000 0.262 85 R C -2.479 173.947 176.300 0.209 0.000 1.057 85 R CA -2.026 54.295 56.100 0.368 0.000 0.981 85 R CB 0.987 31.386 30.300 0.165 0.000 1.201 85 R HN 0.391 nan 8.270 nan 0.000 0.484 86 P HA 0.012 nan 4.420 nan 0.000 0.267 86 P C -1.291 175.878 177.300 -0.217 0.000 1.205 86 P CA 0.419 62.941 63.100 -0.963 0.000 0.765 86 P CB 0.250 31.635 31.700 -0.525 0.000 0.828 87 F N -0.496 119.219 119.950 -0.390 0.000 2.668 87 F HA 0.710 5.237 4.527 -0.000 0.000 0.309 87 F C -1.032 174.735 175.800 -0.056 0.000 1.117 87 F CA -1.022 56.921 58.000 -0.096 0.000 0.951 87 F CB 0.957 39.902 39.000 -0.092 0.000 1.323 87 F HN -0.004 nan 8.300 nan 0.000 0.451 88 S N 2.062 117.834 115.700 0.121 0.000 2.501 88 S HA 0.786 5.256 4.470 -0.000 0.000 0.301 88 S C -1.531 173.196 174.600 0.212 0.000 1.096 88 S CA -0.576 57.651 58.200 0.045 0.000 1.063 88 S CB 1.651 64.960 63.200 0.182 0.000 1.042 88 S HN 0.777 nan 8.310 nan 0.000 0.494 89 L N 2.806 124.106 121.223 0.127 0.000 2.409 89 L HA 0.857 5.197 4.340 -0.000 0.000 0.272 89 L C -0.845 176.146 176.870 0.202 0.000 0.980 89 L CA -0.368 54.595 54.840 0.205 0.000 0.826 89 L CB 1.321 43.528 42.059 0.248 0.000 1.268 89 L HN 0.710 nan 8.230 nan 0.000 0.407 90 A N 6.201 129.178 122.820 0.260 0.000 2.331 90 A HA 0.852 5.172 4.320 -0.000 0.000 0.320 90 A C -0.930 176.836 177.584 0.303 0.000 1.138 90 A CA -0.462 51.760 52.037 0.308 0.000 0.790 90 A CB 0.698 19.880 19.000 0.302 0.000 1.206 90 A HN 0.680 nan 8.150 nan 0.000 0.470 91 I N 2.746 123.484 120.570 0.280 0.000 2.433 91 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 91 I C -0.378 175.924 176.117 0.309 0.000 1.001 91 I CA -0.589 60.837 61.300 0.210 0.000 1.119 91 I CB 1.567 39.633 38.000 0.108 0.000 1.289 91 I HN 0.918 nan 8.210 nan 0.000 0.438 92 Y N 3.487 123.813 120.300 0.043 0.000 2.953 92 Y HA 0.868 5.418 4.550 -0.000 0.000 0.321 92 Y C -0.186 175.734 175.900 0.033 0.000 1.514 92 Y CA -0.745 57.376 58.100 0.035 0.000 1.091 92 Y CB 0.822 39.303 38.460 0.035 0.000 1.700 92 Y HN 0.842 nan 8.280 nan 0.000 0.436 93 G N 0.892 109.762 108.800 0.116 0.000 2.570 93 G HA2 0.027 3.986 3.960 -0.000 0.000 0.686 93 G HA3 0.027 3.986 3.960 -0.000 0.000 0.686 93 G C -1.247 173.684 174.900 0.052 0.000 1.257 93 G CA -0.591 44.520 45.100 0.020 0.000 0.846 93 G HN 0.889 nan 8.290 nan 0.000 0.627 97 R N 0.570 121.056 120.500 -0.022 0.000 2.159 97 R HA -0.145 4.195 4.340 -0.000 0.000 0.252 97 R C 0.440 176.696 176.300 -0.075 0.000 1.144 97 R CA 1.970 58.058 56.100 -0.021 0.000 0.961 97 R CB -0.160 30.144 30.300 0.007 0.000 0.877 97 R HN 0.149 nan 8.270 nan 0.000 0.444 98 E N 0.070 120.171 120.200 -0.166 0.000 2.434 98 E HA 0.144 4.493 4.350 -0.000 0.000 0.243 98 E C 0.954 177.374 176.600 -0.300 0.000 1.250 98 E CA 0.310 56.554 56.400 -0.260 0.000 1.568 98 E CB 0.237 29.670 29.700 -0.446 0.000 1.435 98 E HN 0.444 nan 8.360 nan 0.000 0.432 99 G N 2.790 111.485 108.800 -0.175 0.000 2.674 99 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.367 99 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.367 99 G C 0.719 175.511 174.900 -0.180 0.000 1.087 99 G CA 1.218 46.235 45.100 -0.139 0.000 0.898 99 G HN 0.420 nan 8.290 nan 0.000 0.652 100 K N 0.295 120.597 120.400 -0.163 0.000 2.826 100 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 100 K C 1.548 178.060 176.600 -0.146 0.000 1.116 100 K CA -0.162 56.038 56.287 -0.145 0.000 1.045 100 K CB 1.100 33.560 32.500 -0.065 0.000 0.758 100 K HN 0.364 nan 8.250 nan 0.000 0.465 101 K N 0.954 121.189 120.400 -0.275 0.000 1.969 101 K HA -0.110 4.210 4.320 -0.000 0.000 0.223 101 K C 1.496 178.032 176.600 -0.106 0.000 1.048 101 K CA 1.911 58.086 56.287 -0.186 0.000 0.983 101 K CB -0.266 31.951 32.500 -0.473 0.000 0.738 101 K HN 0.152 nan 8.250 nan 0.000 0.446 102 F N 0.295 119.944 119.950 -0.503 0.000 2.225 102 F HA -0.169 4.357 4.527 -0.000 0.000 0.302 102 F C 1.550 177.221 175.800 -0.215 0.000 1.068 102 F CA 0.395 58.031 58.000 -0.607 0.000 1.327 102 F CB -0.485 38.188 39.000 -0.545 0.000 1.043 102 F HN 0.463 nan 8.300 nan 0.000 0.506 103 G N 1.097 109.917 108.800 0.033 0.000 2.212 103 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.255 103 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.255 103 G C 0.306 175.237 174.900 0.051 0.000 1.062 103 G CA -0.057 45.072 45.100 0.049 0.000 0.815 103 G HN 0.412 nan 8.290 nan 0.000 0.497 104 L N 0.040 121.282 121.223 0.032 0.000 2.645 104 L HA 0.376 4.716 4.340 -0.000 0.000 0.234 104 L C 1.964 178.835 176.870 0.002 0.000 1.165 104 L CA 0.617 55.472 54.840 0.026 0.000 0.944 104 L CB -0.262 41.806 42.059 0.016 0.000 1.149 104 L HN 1.043 nan 8.230 nan 0.000 0.446 105 G N -0.259 108.544 108.800 0.005 0.000 2.182 105 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.248 105 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.248 105 G C 0.987 175.871 174.900 -0.027 0.000 1.042 105 G CA 0.560 45.658 45.100 -0.002 0.000 0.775 105 G HN 0.375 nan 8.290 nan 0.000 0.501 106 S N -0.456 115.219 115.700 -0.041 0.000 2.380 106 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 106 S C 2.605 177.179 174.600 -0.042 0.000 1.043 106 S CA 2.513 60.680 58.200 -0.055 0.000 1.038 106 S CB -0.225 62.928 63.200 -0.077 0.000 0.872 106 S HN 1.182 nan 8.310 nan 0.000 0.456 107 S N -0.313 115.367 115.700 -0.034 0.000 2.402 107 S HA 0.022 4.492 4.470 -0.000 0.000 0.229 107 S C 1.874 176.454 174.600 -0.033 0.000 1.021 107 S CA 1.464 59.647 58.200 -0.029 0.000 0.974 107 S CB -0.806 62.380 63.200 -0.023 0.000 0.800 107 S HN 0.701 nan 8.310 nan 0.000 0.484 108 G N 0.149 108.929 108.800 -0.033 0.000 2.403 108 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.216 108 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.216 108 G C 1.618 176.492 174.900 -0.043 0.000 1.154 108 G CA 0.895 45.972 45.100 -0.039 0.000 0.784 108 G HN 0.554 nan 8.290 nan 0.000 0.538 109 S N 0.258 115.934 115.700 -0.041 0.000 2.399 109 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 109 S C 2.595 177.172 174.600 -0.038 0.000 1.022 109 S CA 1.328 59.505 58.200 -0.040 0.000 0.983 109 S CB -0.195 62.981 63.200 -0.040 0.000 0.803 109 S HN 0.309 nan 8.310 nan 0.000 0.480 110 V N 0.858 120.750 119.914 -0.037 0.000 2.343 110 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 110 V C 2.227 178.298 176.094 -0.038 0.000 1.051 110 V CA 1.332 63.612 62.300 -0.034 0.000 1.036 110 V CB -1.249 30.556 31.823 -0.030 0.000 0.654 110 V HN 0.346 nan 8.190 nan 0.000 0.451 111 V N 0.141 120.029 119.914 -0.044 0.000 2.295 111 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 111 V C 2.562 178.621 176.094 -0.057 0.000 1.049 111 V CA 1.979 64.248 62.300 -0.052 0.000 1.024 111 V CB -0.553 31.234 31.823 -0.060 0.000 0.648 111 V HN 0.423 nan 8.190 nan 0.000 0.447 112 V N -0.230 119.650 119.914 -0.057 0.000 2.407 112 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 112 V C 2.359 178.425 176.094 -0.048 0.000 1.055 112 V CA 1.959 64.225 62.300 -0.057 0.000 1.049 112 V CB -0.576 31.219 31.823 -0.048 0.000 0.662 112 V HN 0.507 nan 8.190 nan 0.000 0.455 113 L N -0.023 121.176 121.223 -0.040 0.000 2.046 113 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 113 L C 2.349 179.199 176.870 -0.034 0.000 1.077 113 L CA 1.872 56.690 54.840 -0.036 0.000 0.747 113 L CB -0.472 41.566 42.059 -0.035 0.000 0.896 113 L HN 0.125 nan 8.230 nan 0.000 0.432 114 V N -1.181 118.715 119.914 -0.030 0.000 2.295 114 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 114 V C 2.502 178.573 176.094 -0.038 0.000 1.049 114 V CA 1.634 63.923 62.300 -0.019 0.000 1.024 114 V CB -0.581 31.236 31.823 -0.010 0.000 0.648 114 V HN 0.342 nan 8.190 nan 0.000 0.447 115 V N -0.068 119.814 119.914 -0.052 0.000 2.255 115 V HA -0.332 3.787 4.120 -0.000 0.000 0.247 115 V C 2.443 178.500 176.094 -0.061 0.000 1.051 115 V CA 2.288 64.545 62.300 -0.071 0.000 1.018 115 V CB -0.823 30.938 31.823 -0.102 0.000 0.641 115 V HN 0.532 nan 8.190 nan 0.000 0.445 116 K N 0.234 120.602 120.400 -0.054 0.000 2.063 116 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 116 K C 2.341 178.916 176.600 -0.041 0.000 1.048 116 K CA 1.548 57.809 56.287 -0.043 0.000 0.928 116 K CB -0.500 31.976 32.500 -0.040 0.000 0.713 116 K HN 0.484 nan 8.250 nan 0.000 0.442 117 A N 1.388 124.179 122.820 -0.048 0.000 1.908 117 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 117 A C 2.116 179.644 177.584 -0.093 0.000 1.181 117 A CA 1.348 53.349 52.037 -0.060 0.000 0.627 117 A CB -0.618 18.356 19.000 -0.042 0.000 0.818 117 A HN 0.180 nan 8.150 nan 0.000 0.445 118 L N -0.789 120.376 121.223 -0.096 0.000 2.156 118 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 118 L C 2.484 179.376 176.870 0.038 0.000 1.095 118 L CA 0.612 55.393 54.840 -0.098 0.000 0.770 118 L CB -0.350 41.640 42.059 -0.115 0.000 0.914 118 L HN 0.387 nan 8.230 nan 0.000 0.439 119 L N -0.657 120.583 121.223 0.028 0.000 2.056 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 119 L C 2.876 179.790 176.870 0.073 0.000 1.078 119 L CA 1.097 55.985 54.840 0.081 0.000 0.749 119 L CB -0.695 41.391 42.059 0.044 0.000 0.901 119 L HN 0.222 nan 8.230 nan 0.000 0.433 120 A N 0.113 122.941 122.820 0.014 0.000 1.877 120 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 120 A C 2.207 179.774 177.584 -0.029 0.000 1.186 120 A CA 1.726 53.758 52.037 -0.008 0.000 0.620 120 A CB -0.768 18.212 19.000 -0.033 0.000 0.822 120 A HN 0.319 nan 8.150 nan 0.000 0.443 121 L N -1.855 119.316 121.223 -0.086 0.000 2.079 121 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 121 L C 1.768 178.521 176.870 -0.196 0.000 1.081 121 L CA 1.777 56.476 54.840 -0.236 0.000 0.752 121 L CB -0.601 41.178 42.059 -0.467 0.000 0.896 121 L HN 0.471 nan 8.230 nan 0.000 0.433 122 Y N 0.490 120.773 120.300 -0.028 0.000 2.470 122 Y HA 0.183 4.733 4.550 -0.000 0.000 0.284 122 Y C 0.747 176.676 175.900 0.048 0.000 1.188 122 Y CA -0.378 57.760 58.100 0.064 0.000 1.269 122 Y CB -0.320 38.177 38.460 0.062 0.000 1.094 122 Y HN 0.264 nan 8.280 nan 0.000 0.518 123 N N 0.807 119.573 118.700 0.109 0.000 2.738 123 N HA -0.206 4.533 4.740 -0.000 0.000 0.249 123 N C -1.170 174.393 175.510 0.087 0.000 1.047 123 N CA 0.785 53.879 53.050 0.074 0.000 0.707 123 N CB -1.598 36.921 38.487 0.054 0.000 0.937 123 N HN 0.359 nan 8.380 nan 0.000 0.545 124 L N -0.157 121.129 121.223 0.105 0.000 2.354 124 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 124 L C 0.252 177.171 176.870 0.083 0.000 1.005 124 L CA -0.588 54.315 54.840 0.104 0.000 0.819 124 L CB 2.143 44.294 42.059 0.154 0.000 1.311 124 L HN -0.073 nan 8.230 nan 0.000 0.423 125 S N 1.318 117.059 115.700 0.069 0.000 2.513 125 S HA 0.774 5.243 4.470 -0.000 0.000 0.299 125 S C -0.720 173.912 174.600 0.053 0.000 1.087 125 S CA -0.678 57.550 58.200 0.046 0.000 1.012 125 S CB 2.296 65.513 63.200 0.028 0.000 1.044 125 S HN 0.435 nan 8.310 nan 0.000 0.485 126 V N -0.106 119.827 119.914 0.031 0.000 2.876 126 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 126 V C -0.641 175.453 176.094 -0.001 0.000 1.085 126 V CA -1.313 61.000 62.300 0.022 0.000 0.945 126 V CB 1.703 33.523 31.823 -0.006 0.000 1.017 126 V HN 0.831 nan 8.190 nan 0.000 0.428 127 D N 2.091 122.488 120.400 -0.004 0.000 2.380 127 D HA 0.107 4.747 4.640 -0.000 0.000 0.254 127 D C 1.206 177.498 176.300 -0.013 0.000 1.288 127 D CA 0.349 54.343 54.000 -0.010 0.000 1.008 127 D CB 0.481 41.273 40.800 -0.012 0.000 1.099 127 D HN 0.849 nan 8.370 nan 0.000 0.537 128 Q N -0.493 119.301 119.800 -0.010 0.000 2.224 128 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 128 Q C 0.853 176.869 176.000 0.027 0.000 0.970 128 Q CA 1.048 56.849 55.803 -0.004 0.000 0.865 128 Q CB -0.184 28.544 28.738 -0.016 0.000 0.922 128 Q HN 0.365 nan 8.270 nan 0.000 0.445 129 N N 0.647 119.370 118.700 0.038 0.000 2.270 129 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 129 N C 1.633 177.186 175.510 0.071 0.000 1.016 129 N CA 0.755 53.879 53.050 0.123 0.000 0.870 129 N CB -0.110 38.422 38.487 0.075 0.000 0.979 129 N HN 0.258 nan 8.380 nan 0.000 0.431 130 L N 0.849 122.059 121.223 -0.021 0.000 2.131 130 L HA 0.072 4.412 4.340 -0.000 0.000 0.206 130 L C 1.928 178.715 176.870 -0.138 0.000 1.087 130 L CA 0.971 55.752 54.840 -0.099 0.000 0.767 130 L CB -0.809 41.199 42.059 -0.085 0.000 0.917 130 L HN 0.031 nan 8.230 nan 0.000 0.441 131 L N -1.145 120.028 121.223 -0.084 0.000 2.017 131 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 131 L C 2.345 179.167 176.870 -0.079 0.000 1.073 131 L CA 1.833 56.614 54.840 -0.097 0.000 0.745 131 L CB -1.021 41.007 42.059 -0.051 0.000 0.894 131 L HN 0.335 nan 8.230 nan 0.000 0.432 132 F N 0.445 120.282 119.950 -0.188 0.000 2.126 132 F HA -0.233 4.293 4.527 -0.000 0.000 0.299 132 F C 2.327 177.973 175.800 -0.256 0.000 1.096 132 F CA 1.950 59.807 58.000 -0.239 0.000 1.255 132 F CB -0.238 38.563 39.000 -0.332 0.000 0.997 132 F HN 0.052 nan 8.300 nan 0.000 0.479 133 K N 0.157 120.387 120.400 -0.284 0.000 2.057 133 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 133 K C 2.144 178.628 176.600 -0.193 0.000 1.050 133 K CA 1.699 57.714 56.287 -0.454 0.000 0.935 133 K CB -0.407 31.734 32.500 -0.597 0.000 0.715 133 K HN 0.333 nan 8.250 nan 0.000 0.439 134 L N 0.777 121.867 121.223 -0.221 0.000 2.046 134 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 134 L C 2.774 179.557 176.870 -0.146 0.000 1.077 134 L CA 1.798 56.517 54.840 -0.202 0.000 0.747 134 L CB -0.988 40.867 42.059 -0.339 0.000 0.896 134 L HN 0.418 nan 8.230 nan 0.000 0.432 135 T N -4.542 109.902 114.554 -0.184 0.000 2.737 135 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 135 T C 2.040 176.639 174.700 -0.169 0.000 1.038 135 T CA 1.360 63.360 62.100 -0.166 0.000 1.144 135 T CB -0.439 68.324 68.868 -0.174 0.000 0.866 135 T HN 0.137 nan 8.240 nan 0.000 0.434 136 S N 1.873 117.412 115.700 -0.269 0.000 2.383 136 S HA 0.044 4.514 4.470 -0.000 0.000 0.229 136 S C 2.600 177.200 174.600 -0.000 0.000 1.030 136 S CA 1.046 59.136 58.200 -0.184 0.000 1.002 136 S CB -0.894 62.158 63.200 -0.247 0.000 0.829 136 S HN 0.771 nan 8.310 nan 0.000 0.467 137 A N 0.935 123.800 122.820 0.074 0.000 1.978 137 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 137 A C 2.295 179.894 177.584 0.025 0.000 1.170 137 A CA 1.480 53.574 52.037 0.096 0.000 0.636 137 A CB -0.800 18.293 19.000 0.155 0.000 0.810 137 A HN 0.361 nan 8.150 nan 0.000 0.448 138 V N 0.078 119.987 119.914 -0.008 0.000 2.295 138 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 138 V C 2.547 178.629 176.094 -0.021 0.000 1.049 138 V CA 1.986 64.275 62.300 -0.019 0.000 1.024 138 V CB -0.729 31.072 31.823 -0.037 0.000 0.648 138 V HN 0.585 nan 8.190 nan 0.000 0.447 139 L N -0.839 120.365 121.223 -0.031 0.000 2.093 139 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 139 L C 2.410 179.265 176.870 -0.026 0.000 1.085 139 L CA 1.270 56.091 54.840 -0.031 0.000 0.755 139 L CB -0.556 41.478 42.059 -0.041 0.000 0.904 139 L HN 0.298 nan 8.230 nan 0.000 0.435 140 L N -0.132 121.080 121.223 -0.018 0.000 2.046 140 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 140 L C 2.431 179.283 176.870 -0.029 0.000 1.077 140 L CA 1.427 56.249 54.840 -0.029 0.000 0.747 140 L CB -0.455 41.583 42.059 -0.035 0.000 0.896 140 L HN 0.203 nan 8.230 nan 0.000 0.432 141 K N -0.418 119.972 120.400 -0.015 0.000 2.504 141 K HA -0.073 4.247 4.320 -0.000 0.000 0.195 141 K C 1.945 178.538 176.600 -0.013 0.000 1.036 141 K CA 0.478 56.759 56.287 -0.010 0.000 0.984 141 K CB 0.076 32.577 32.500 0.002 0.000 0.788 141 K HN 0.215 nan 8.250 nan 0.000 0.488 142 R N -0.920 119.569 120.500 -0.017 0.000 2.312 142 R HA 0.009 4.348 4.340 -0.000 0.000 0.205 142 R C 0.830 177.118 176.300 -0.019 0.000 0.904 142 R CA 0.659 56.749 56.100 -0.017 0.000 1.052 142 R CB 0.686 30.975 30.300 -0.018 0.000 1.014 142 R HN 0.364 nan 8.270 nan 0.000 0.503 143 G N 0.865 109.649 108.800 -0.026 0.000 2.195 143 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.224 143 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.224 143 G C -0.141 174.737 174.900 -0.037 0.000 0.990 143 G CA -0.004 45.078 45.100 -0.030 0.000 0.639 143 G HN 0.372 nan 8.290 nan 0.000 0.514 144 D N 0.636 121.015 120.400 -0.036 0.000 2.458 144 D HA 0.210 4.850 4.640 -0.000 0.000 0.243 144 D C 0.639 176.905 176.300 -0.057 0.000 1.146 144 D CA 0.136 54.112 54.000 -0.040 0.000 0.877 144 D CB 0.321 41.100 40.800 -0.036 0.000 1.176 144 D HN 0.201 nan 8.370 nan 0.000 0.461 145 N N 1.960 120.624 118.700 -0.061 0.000 2.197 145 N HA 0.140 4.880 4.740 -0.000 0.000 0.228 145 N C 0.566 176.025 175.510 -0.085 0.000 1.212 145 N CA -0.357 52.642 53.050 -0.085 0.000 0.883 145 N CB 1.080 39.521 38.487 -0.076 0.000 1.107 145 N HN 0.396 nan 8.380 nan 0.000 0.519 146 G N 0.729 109.490 108.800 -0.064 0.000 2.667 146 G HA2 0.193 4.152 3.960 -0.000 0.000 0.250 146 G HA3 0.193 4.152 3.960 -0.000 0.000 0.250 146 G C 0.676 175.549 174.900 -0.045 0.000 1.212 146 G CA -0.172 44.898 45.100 -0.050 0.000 0.874 146 G HN 0.207 nan 8.290 nan 0.000 0.561 150 D N 1.699 122.044 120.400 -0.092 0.000 2.144 150 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 150 D C 2.395 178.644 176.300 -0.086 0.000 0.978 150 D CA 0.588 54.542 54.000 -0.077 0.000 0.833 150 D CB -0.461 40.351 40.800 0.021 0.000 0.961 150 D HN 0.417 nan 8.370 nan 0.000 0.470 151 L N 0.495 121.693 121.223 -0.042 0.000 2.141 151 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 151 L C 2.836 179.767 176.870 0.101 0.000 1.094 151 L CA 0.951 55.792 54.840 0.003 0.000 0.763 151 L CB -0.476 41.539 42.059 -0.073 0.000 0.908 151 L HN 0.052 nan 8.230 nan 0.000 0.437 152 A N -0.535 122.305 122.820 0.033 0.000 1.858 152 A HA -0.285 4.034 4.320 -0.000 0.000 0.216 152 A C 2.516 179.965 177.584 -0.224 0.000 1.190 152 A CA 1.898 53.773 52.037 -0.269 0.000 0.617 152 A CB -1.279 17.220 19.000 -0.835 0.000 0.827 152 A HN 0.566 nan 8.150 nan 0.000 0.443 153 C N -0.446 118.706 119.300 -0.246 0.000 2.446 153 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 153 C C 2.547 177.452 174.990 -0.142 0.000 1.275 153 C CA 1.082 59.972 59.018 -0.214 0.000 1.727 153 C CB -1.390 26.194 27.740 -0.261 0.000 2.010 153 C HN 0.576 nan 8.230 nan 0.000 0.486 154 I N 1.378 121.882 120.570 -0.108 0.000 2.394 154 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 154 I C 2.747 178.837 176.117 -0.045 0.000 1.136 154 I CA 1.449 62.706 61.300 -0.071 0.000 1.425 154 I CB -0.391 37.574 38.000 -0.058 0.000 1.079 154 I HN 0.439 nan 8.210 nan 0.000 0.425 155 A N 0.241 123.041 122.820 -0.034 0.000 2.067 155 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 155 A C 2.344 179.908 177.584 -0.033 0.000 1.156 155 A CA 1.363 53.390 52.037 -0.016 0.000 0.683 155 A CB -0.325 18.695 19.000 0.034 0.000 0.808 155 A HN 0.402 nan 8.150 nan 0.000 0.455 156 A N -1.428 121.357 122.820 -0.059 0.000 2.063 156 A HA 0.310 4.630 4.320 -0.000 0.000 0.211 156 A C 0.717 178.267 177.584 -0.057 0.000 1.177 156 A CA 0.653 52.652 52.037 -0.063 0.000 0.759 156 A CB -0.092 18.855 19.000 -0.088 0.000 0.857 156 A HN 0.415 nan 8.150 nan 0.000 0.468 157 E N 0.653 120.815 120.200 -0.063 0.000 2.252 157 E HA -0.158 4.192 4.350 -0.000 0.000 0.218 157 E C -1.226 175.335 176.600 -0.065 0.000 1.253 157 E CA 0.979 57.349 56.400 -0.050 0.000 0.705 157 E CB -1.211 28.488 29.700 -0.003 0.000 1.172 157 E HN 0.690 nan 8.360 nan 0.000 0.369 158 D N -0.402 119.933 120.400 -0.108 0.000 2.671 158 D HA 0.181 4.821 4.640 -0.000 0.000 0.273 158 D C -0.915 175.262 176.300 -0.204 0.000 1.264 158 D CA -0.788 53.136 54.000 -0.127 0.000 0.788 158 D CB 0.972 41.712 40.800 -0.100 0.000 1.324 158 D HN 0.024 nan 8.370 nan 0.000 0.424 159 L N 2.135 123.206 121.223 -0.254 0.000 2.385 159 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 159 L C -0.453 176.254 176.870 -0.272 0.000 1.106 159 L CA -0.001 54.608 54.840 -0.386 0.000 0.856 159 L CB 0.025 41.794 42.059 -0.482 0.000 1.186 159 L HN 0.239 nan 8.230 nan 0.000 0.453 160 V N 3.938 123.695 119.914 -0.261 0.000 2.881 160 V HA 0.548 4.668 4.120 -0.000 0.000 0.316 160 V C -0.461 175.555 176.094 -0.130 0.000 1.070 160 V CA -1.081 61.119 62.300 -0.168 0.000 0.976 160 V CB 1.891 33.626 31.823 -0.147 0.000 1.038 160 V HN 0.728 nan 8.190 nan 0.000 0.446 161 L N 3.684 124.870 121.223 -0.061 0.000 2.272 161 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 161 L C -1.507 175.393 176.870 0.050 0.000 1.032 161 L CA -0.580 54.251 54.840 -0.015 0.000 0.810 161 L CB 1.304 43.353 42.059 -0.016 0.000 1.205 161 L HN 0.972 nan 8.230 nan 0.000 0.422 162 Y N 4.667 124.921 120.300 -0.075 0.000 2.409 162 Y HA 0.368 4.917 4.550 -0.000 0.000 0.343 162 Y C -0.668 175.240 175.900 0.014 0.000 0.973 162 Y CA -0.689 57.378 58.100 -0.056 0.000 1.064 162 Y CB 1.584 39.983 38.460 -0.102 0.000 1.207 162 Y HN 0.614 nan 8.280 nan 0.000 0.452 163 Q N 5.108 124.526 119.800 -0.637 0.000 2.339 163 Q HA 0.485 4.824 4.340 -0.000 0.000 0.268 163 Q C -0.937 174.603 176.000 -0.768 0.000 1.027 163 Q CA -0.800 54.705 55.803 -0.496 0.000 0.759 163 Q CB 1.166 29.794 28.738 -0.184 0.000 1.244 163 Q HN 0.853 nan 8.270 nan 0.000 0.464 164 S N 3.398 118.713 115.700 -0.640 0.000 2.589 164 S HA 0.449 4.919 4.470 -0.000 0.000 0.265 164 S C -0.059 174.626 174.600 0.141 0.000 1.342 164 S CA -0.571 57.487 58.200 -0.237 0.000 1.005 164 S CB 0.243 63.436 63.200 -0.013 0.000 0.909 164 S HN 0.519 nan 8.310 nan 0.000 0.555 165 F N -1.180 118.877 119.950 0.178 0.000 2.594 165 F HA 0.613 5.140 4.527 -0.000 0.000 0.335 165 F C -0.210 175.654 175.800 0.107 0.000 1.058 165 F CA -1.487 56.638 58.000 0.207 0.000 0.981 165 F CB 0.668 39.934 39.000 0.443 0.000 1.289 165 F HN 0.462 nan 8.300 nan 0.000 0.490 166 D N 1.413 121.856 120.400 0.071 0.000 2.359 166 D HA 0.152 4.792 4.640 -0.000 0.000 0.250 166 D C 0.867 177.021 176.300 -0.243 0.000 1.264 166 D CA 0.186 54.109 54.000 -0.128 0.000 0.911 166 D CB 0.828 41.578 40.800 -0.083 0.000 1.056 166 D HN 0.639 nan 8.370 nan 0.000 0.499 167 R N 2.209 122.443 120.500 -0.443 0.000 2.092 167 R HA -0.115 4.224 4.340 -0.000 0.000 0.231 167 R C 2.099 178.246 176.300 -0.256 0.000 1.119 167 R CA 1.266 57.132 56.100 -0.390 0.000 0.970 167 R CB 0.062 30.124 30.300 -0.398 0.000 0.864 167 R HN 0.531 nan 8.270 nan 0.000 0.440 168 Q N 0.330 119.995 119.800 -0.225 0.000 2.124 168 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 168 Q C 1.965 177.804 176.000 -0.269 0.000 0.977 168 Q CA 1.413 57.099 55.803 -0.195 0.000 0.850 168 Q CB -0.055 28.595 28.738 -0.147 0.000 0.901 168 Q HN 0.238 nan 8.270 nan 0.000 0.429 169 K N 0.477 120.669 120.400 -0.348 0.000 2.002 169 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 169 K C 1.916 177.952 176.600 -0.940 0.000 1.048 169 K CA 1.431 57.372 56.287 -0.576 0.000 0.930 169 K CB 0.021 32.187 32.500 -0.557 0.000 0.714 169 K HN 0.045 nan 8.250 nan 0.000 0.438 170 V N 1.332 120.756 119.914 -0.817 0.000 2.626 170 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 170 V C 2.395 178.242 176.094 -0.412 0.000 1.067 170 V CA 1.742 63.546 62.300 -0.827 0.000 1.081 170 V CB -0.551 30.784 31.823 -0.815 0.000 0.686 170 V HN 0.475 nan 8.190 nan 0.000 0.468 171 A N 0.159 122.800 122.820 -0.299 0.000 1.930 171 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 171 A C 2.435 179.956 177.584 -0.104 0.000 1.175 171 A CA 1.875 53.817 52.037 -0.158 0.000 0.627 171 A CB -0.628 18.293 19.000 -0.132 0.000 0.815 171 A HN 0.539 nan 8.150 nan 0.000 0.443 172 A N -0.932 121.796 122.820 -0.152 0.000 1.877 172 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 172 A C 1.968 179.606 177.584 0.091 0.000 1.186 172 A CA 1.460 53.465 52.037 -0.054 0.000 0.620 172 A CB -0.890 18.057 19.000 -0.089 0.000 0.822 172 A HN 0.706 nan 8.150 nan 0.000 0.443 173 W N 0.142 121.403 121.300 -0.064 0.000 2.321 173 W HA -0.145 4.515 4.660 -0.000 0.000 0.306 173 W C 2.036 178.534 176.519 -0.035 0.000 1.217 173 W CA 0.907 58.223 57.345 -0.049 0.000 1.257 173 W CB -1.434 27.980 29.460 -0.077 0.000 1.145 173 W HN 0.276 nan 8.180 nan 0.000 0.509 174 L N -0.188 121.148 121.223 0.188 0.000 2.265 174 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 174 L C 2.193 179.111 176.870 0.079 0.000 1.117 174 L CA 1.466 56.373 54.840 0.112 0.000 0.782 174 L CB -0.574 41.517 42.059 0.054 0.000 0.914 174 L HN -0.108 nan 8.230 nan 0.000 0.441 175 E N -0.105 120.136 120.200 0.068 0.000 2.447 175 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 175 E C 1.555 178.188 176.600 0.055 0.000 1.028 175 E CA 0.515 56.943 56.400 0.047 0.000 0.876 175 E CB 0.338 30.054 29.700 0.027 0.000 0.885 175 E HN 0.485 nan 8.360 nan 0.000 0.500 176 E N -0.460 119.788 120.200 0.080 0.000 2.332 176 E HA 0.099 4.449 4.350 -0.000 0.000 0.202 176 E C 0.184 176.820 176.600 0.060 0.000 0.877 176 E CA 0.075 56.518 56.400 0.071 0.000 0.979 176 E CB 0.309 30.065 29.700 0.093 0.000 0.969 176 E HN 0.057 nan 8.360 nan 0.000 0.495 177 E N 2.008 122.252 120.200 0.072 0.000 2.254 177 E HA 0.177 4.526 4.350 -0.000 0.000 0.258 177 E C -0.261 176.370 176.600 0.051 0.000 1.033 177 E CA -0.619 55.806 56.400 0.042 0.000 0.893 177 E CB 0.597 30.305 29.700 0.012 0.000 1.204 177 E HN 0.084 nan 8.360 nan 0.000 0.425 178 N N 0.491 119.214 118.700 0.038 0.000 2.508 178 N HA 0.013 4.753 4.740 -0.000 0.000 0.285 178 N C 0.837 176.389 175.510 0.069 0.000 1.144 178 N CA -0.524 52.554 53.050 0.047 0.000 0.978 178 N CB 1.147 39.652 38.487 0.031 0.000 1.180 178 N HN 0.341 nan 8.380 nan 0.000 0.484 179 L N 1.674 122.949 121.223 0.086 0.000 2.034 179 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 179 L C 2.286 179.239 176.870 0.138 0.000 1.077 179 L CA 2.575 57.490 54.840 0.125 0.000 0.769 179 L CB -1.261 40.878 42.059 0.134 0.000 0.890 179 L HN 0.805 nan 8.230 nan 0.000 0.435 180 A N -2.129 120.754 122.820 0.104 0.000 1.908 180 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 180 A C 2.268 179.896 177.584 0.073 0.000 1.181 180 A CA 2.522 54.614 52.037 0.092 0.000 0.627 180 A CB -1.232 17.794 19.000 0.044 0.000 0.818 180 A HN 0.553 nan 8.150 nan 0.000 0.445 181 T N -0.382 114.199 114.554 0.045 0.000 2.674 181 T HA -0.123 4.226 4.350 -0.000 0.000 0.265 181 T C 1.889 176.600 174.700 0.019 0.000 1.039 181 T CA 1.635 63.736 62.100 0.003 0.000 1.150 181 T CB -0.532 68.317 68.868 -0.032 0.000 0.864 181 T HN 0.153 nan 8.240 nan 0.000 0.427 182 V N 1.642 121.608 119.914 0.087 0.000 2.392 182 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 182 V C 2.454 178.799 176.094 0.419 0.000 1.059 182 V CA 1.464 63.897 62.300 0.221 0.000 1.051 182 V CB -0.699 31.299 31.823 0.292 0.000 0.658 182 V HN 0.449 nan 8.190 nan 0.000 0.455 183 L N -0.561 120.835 121.223 0.288 0.000 2.217 183 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 183 L C 2.422 179.346 176.870 0.089 0.000 1.107 183 L CA 1.313 56.276 54.840 0.205 0.000 0.783 183 L CB -0.497 41.655 42.059 0.155 0.000 0.919 183 L HN 0.394 nan 8.230 nan 0.000 0.442 184 E N -0.253 119.994 120.200 0.079 0.000 2.285 184 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 184 E C 0.580 177.180 176.600 0.000 0.000 0.997 184 E CA 0.105 56.516 56.400 0.018 0.000 0.845 184 E CB 0.270 29.971 29.700 0.002 0.000 0.782 184 E HN 0.409 nan 8.360 nan 0.000 0.491 185 R N 1.468 121.989 120.500 0.035 0.000 2.615 185 R HA 0.138 4.478 4.340 -0.000 0.000 0.270 185 R C -0.322 176.074 176.300 0.159 0.000 1.081 185 R CA -0.317 55.792 56.100 0.016 0.000 1.154 185 R CB 0.461 30.633 30.300 -0.214 0.000 1.063 185 R HN -0.035 nan 8.270 nan 0.000 0.519 186 D N 0.243 120.731 120.400 0.147 0.000 2.210 186 D HA 0.050 4.690 4.640 -0.000 0.000 0.249 186 D C 0.295 176.896 176.300 0.502 0.000 1.078 186 D CA -0.161 53.912 54.000 0.123 0.000 0.875 186 D CB 0.808 41.611 40.800 0.006 0.000 1.175 186 D HN 0.481 nan 8.370 nan 0.000 0.440 187 W N 0.760 122.120 121.300 0.100 0.000 2.872 187 W HA 0.231 4.891 4.660 -0.000 0.000 0.266 187 W C 1.204 177.847 176.519 0.207 0.000 1.276 187 W CA -0.081 57.412 57.345 0.247 0.000 1.471 187 W CB -0.246 29.309 29.460 0.157 0.000 1.071 187 W HN 0.666 nan 8.180 nan 0.000 0.619 188 G N 1.008 109.958 108.800 0.250 0.000 2.288 188 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.205 188 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.205 188 G C -0.534 174.533 174.900 0.278 0.000 1.071 188 G CA -0.245 44.976 45.100 0.202 0.000 0.788 188 G HN 0.223 nan 8.290 nan 0.000 0.491 189 F N -1.042 119.000 119.950 0.154 0.000 2.640 189 F HA 0.941 5.468 4.527 -0.000 0.000 0.324 189 F C -0.250 175.530 175.800 -0.033 0.000 1.077 189 F CA -1.667 56.387 58.000 0.091 0.000 0.965 189 F CB 1.715 40.849 39.000 0.223 0.000 1.351 189 F HN 0.536 nan 8.300 nan 0.000 0.487 190 S N 0.946 116.810 115.700 0.273 0.000 2.533 190 S HA 0.807 5.277 4.470 -0.000 0.000 0.271 190 S C -1.671 173.026 174.600 0.160 0.000 1.143 190 S CA -0.632 57.637 58.200 0.114 0.000 0.891 190 S CB 1.029 64.222 63.200 -0.012 0.000 1.105 190 S HN 0.708 nan 8.310 nan 0.000 0.468 191 I N 3.749 124.383 120.570 0.106 0.000 2.497 191 I HA 0.432 4.602 4.170 -0.000 0.000 0.284 191 I C -0.690 175.424 176.117 -0.004 0.000 1.060 191 I CA -0.502 60.826 61.300 0.047 0.000 1.071 191 I CB 2.066 40.042 38.000 -0.041 0.000 1.216 191 I HN 0.654 nan 8.210 nan 0.000 0.442 192 S N 4.108 119.798 115.700 -0.016 0.000 2.541 192 S HA 0.475 4.945 4.470 -0.000 0.000 0.280 192 S C -0.856 173.716 174.600 -0.047 0.000 1.112 192 S CA -0.877 57.304 58.200 -0.031 0.000 0.925 192 S CB 2.153 65.338 63.200 -0.026 0.000 1.067 192 S HN 0.671 nan 8.310 nan 0.000 0.479 193 Q N 1.260 121.028 119.800 -0.053 0.000 2.373 193 Q HA 0.497 4.837 4.340 -0.000 0.000 0.255 193 Q C -1.298 174.665 176.000 -0.061 0.000 0.980 193 Q CA -0.391 55.371 55.803 -0.068 0.000 0.882 193 Q CB 0.692 29.393 28.738 -0.061 0.000 1.249 193 Q HN 0.648 nan 8.270 nan 0.000 0.438 194 V N 4.322 124.187 119.914 -0.081 0.000 2.409 194 V HA 0.338 4.457 4.120 -0.000 0.000 0.291 194 V C -0.784 175.274 176.094 -0.059 0.000 1.020 194 V CA -0.680 61.583 62.300 -0.062 0.000 0.848 194 V CB 1.695 33.476 31.823 -0.071 0.000 0.990 194 V HN 0.748 nan 8.190 nan 0.000 0.430 195 K N 5.696 126.080 120.400 -0.027 0.000 2.404 195 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 195 K C -2.701 173.908 176.600 0.015 0.000 1.026 195 K CA -1.600 54.679 56.287 -0.013 0.000 0.951 195 K CB 1.584 34.079 32.500 -0.008 0.000 1.203 195 K HN 0.410 nan 8.250 nan 0.000 0.446 196 P HA -0.019 nan 4.420 nan 0.000 0.268 196 P C 0.599 177.936 177.300 0.062 0.000 1.204 196 P CA -0.123 63.019 63.100 0.071 0.000 0.768 196 P CB 0.873 32.644 31.700 0.118 0.000 0.842 197 T N -0.000 114.590 114.554 0.060 0.000 3.044 197 T HA 0.158 4.507 4.350 -0.000 0.000 0.250 197 T C 0.606 175.341 174.700 0.058 0.000 1.081 197 T CA 0.109 62.238 62.100 0.048 0.000 1.040 197 T CB -0.048 68.840 68.868 0.034 0.000 0.962 197 T HN 0.207 nan 8.240 nan 0.000 0.506 198 L N 1.893 123.166 121.223 0.083 0.000 2.307 198 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 198 L C -0.394 176.553 176.870 0.128 0.000 1.023 198 L CA -0.817 54.081 54.840 0.097 0.000 0.810 198 L CB 1.759 43.879 42.059 0.101 0.000 1.231 198 L HN 0.193 nan 8.230 nan 0.000 0.423 199 E N 3.283 123.548 120.200 0.108 0.000 2.376 199 E HA 0.208 4.558 4.350 -0.000 0.000 0.266 199 E C -0.882 175.800 176.600 0.137 0.000 1.009 199 E CA -0.118 56.343 56.400 0.102 0.000 0.902 199 E CB 0.830 30.573 29.700 0.072 0.000 0.972 199 E HN 0.534 nan 8.360 nan 0.000 0.439 200 C N 1.871 121.231 119.300 0.099 0.000 3.340 200 C HA 0.392 4.851 4.460 -0.000 0.000 0.333 200 C C -1.017 173.959 174.990 -0.024 0.000 1.464 200 C CA -1.031 58.002 59.018 0.023 0.000 1.337 200 C CB 1.848 29.567 27.740 -0.037 0.000 1.740 200 C HN 0.646 nan 8.230 nan 0.000 0.450 201 D N 0.758 121.086 120.400 -0.121 0.000 2.278 201 D HA 0.488 5.127 4.640 -0.000 0.000 0.245 201 D C -1.381 174.900 176.300 -0.032 0.000 1.052 201 D CA -0.011 53.940 54.000 -0.082 0.000 0.834 201 D CB 1.738 42.454 40.800 -0.140 0.000 1.194 201 D HN 0.408 nan 8.370 nan 0.000 0.481 202 F N 3.495 123.376 119.950 -0.114 0.000 2.411 202 F HA 0.454 4.981 4.527 -0.000 0.000 0.352 202 F C -1.404 174.363 175.800 -0.055 0.000 1.123 202 F CA -0.815 57.153 58.000 -0.054 0.000 1.044 202 F CB 0.492 39.571 39.000 0.132 0.000 1.135 202 F HN 0.154 nan 8.300 nan 0.000 0.461 203 L N 6.651 127.639 121.223 -0.392 0.000 2.346 203 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 203 L C -1.014 175.676 176.870 -0.301 0.000 1.007 203 L CA -1.254 53.386 54.840 -0.334 0.000 0.818 203 L CB 2.007 43.934 42.059 -0.219 0.000 1.284 203 L HN 0.269 nan 8.230 nan 0.000 0.424 204 V N 1.250 121.062 119.914 -0.171 0.000 2.409 204 V HA 0.648 4.768 4.120 -0.000 0.000 0.291 204 V C 0.352 176.473 176.094 0.046 0.000 1.020 204 V CA -0.445 61.804 62.300 -0.085 0.000 0.848 204 V CB 1.589 33.349 31.823 -0.106 0.000 0.990 204 V HN 0.880 nan 8.190 nan 0.000 0.430 205 G N 3.601 112.321 108.800 -0.134 0.000 2.502 205 G HA2 0.452 4.412 3.960 -0.000 0.000 0.311 205 G HA3 0.452 4.412 3.960 -0.000 0.000 0.311 205 G C -1.475 173.306 174.900 -0.199 0.000 1.270 205 G CA -0.479 44.367 45.100 -0.423 0.000 0.948 205 G HN 0.671 nan 8.290 nan 0.000 0.487 206 W N 4.010 125.144 121.300 -0.277 0.000 2.331 206 W HA 0.445 5.105 4.660 -0.000 0.000 0.306 206 W C 1.257 177.671 176.519 -0.173 0.000 1.162 206 W CA -0.824 56.407 57.345 -0.190 0.000 1.232 206 W CB 1.449 30.808 29.460 -0.168 0.000 1.235 206 W HN 0.537 nan 8.180 nan 0.000 0.479 207 T N 1.195 115.567 114.554 -0.303 0.000 3.081 207 T HA 0.054 4.404 4.350 -0.000 0.000 0.255 207 T C 0.864 175.144 174.700 -0.700 0.000 1.113 207 T CA 0.479 62.324 62.100 -0.425 0.000 1.082 207 T CB -0.242 68.486 68.868 -0.234 0.000 0.939 207 T HN 0.617 nan 8.240 nan 0.000 0.506 208 K N 0.557 120.129 120.400 -1.380 0.000 3.209 208 K HA -0.168 4.152 4.320 -0.000 0.000 0.289 208 K C -0.125 176.255 176.600 -0.368 0.000 1.191 208 K CA 0.834 56.359 56.287 -1.270 0.000 0.851 208 K CB -1.419 30.353 32.500 -1.213 0.000 1.242 208 K HN 0.724 nan 8.250 nan 0.000 0.480 209 E N 0.897 120.992 120.200 -0.174 0.000 2.191 209 E HA 0.286 4.636 4.350 -0.000 0.000 0.274 209 E C -0.370 176.259 176.600 0.049 0.000 0.948 209 E CA -0.727 55.639 56.400 -0.056 0.000 0.802 209 E CB 1.475 31.133 29.700 -0.069 0.000 1.137 209 E HN 0.029 nan 8.360 nan 0.000 0.397 210 V N 3.475 123.417 119.914 0.047 0.000 2.540 210 V HA 0.046 4.166 4.120 -0.000 0.000 0.297 210 V C 0.828 176.955 176.094 0.055 0.000 1.024 210 V CA 0.286 62.626 62.300 0.066 0.000 1.105 210 V CB 0.272 32.122 31.823 0.045 0.000 0.938 210 V HN 0.818 nan 8.190 nan 0.000 0.482 211 A N 5.113 127.974 122.820 0.068 0.000 2.504 211 A HA 0.263 4.582 4.320 -0.000 0.000 0.242 211 A C 0.478 178.086 177.584 0.040 0.000 1.100 211 A CA -0.088 51.980 52.037 0.053 0.000 0.786 211 A CB 0.175 19.207 19.000 0.055 0.000 1.050 211 A HN 0.930 nan 8.150 nan 0.000 0.512 212 V N 2.062 121.998 119.914 0.038 0.000 2.509 212 V HA 0.215 4.335 4.120 -0.000 0.000 0.297 212 V C 1.243 177.365 176.094 0.047 0.000 1.014 212 V CA 0.582 62.906 62.300 0.041 0.000 1.127 212 V CB -0.268 31.582 31.823 0.046 0.000 0.925 212 V HN 1.358 nan 8.190 nan 0.000 0.480 213 S N 4.818 120.548 115.700 0.051 0.000 2.611 213 S HA 0.016 4.486 4.470 -0.000 0.000 0.252 213 S C 1.571 176.208 174.600 0.061 0.000 1.369 213 S CA 0.217 58.451 58.200 0.056 0.000 0.975 213 S CB 0.623 63.862 63.200 0.064 0.000 0.937 213 S HN 1.299 nan 8.310 nan 0.000 0.584 214 S N -0.503 115.234 115.700 0.061 0.000 2.406 214 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 214 S C 1.128 175.760 174.600 0.053 0.000 1.020 214 S CA 0.547 58.777 58.200 0.050 0.000 0.965 214 S CB -1.037 62.188 63.200 0.040 0.000 0.798 214 S HN 0.904 nan 8.310 nan 0.000 0.488 218 Q N 0.345 120.092 119.800 -0.088 0.000 2.077 218 Q HA -0.336 4.004 4.340 -0.000 0.000 0.206 218 Q C 2.084 177.996 176.000 -0.148 0.000 0.989 218 Q CA 2.556 58.290 55.803 -0.116 0.000 0.853 218 Q CB -0.090 28.548 28.738 -0.167 0.000 0.907 218 Q HN 0.585 nan 8.270 nan 0.000 0.418 219 Q N 0.569 120.235 119.800 -0.223 0.000 2.124 219 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 219 Q C 1.767 177.667 176.000 -0.165 0.000 0.977 219 Q CA 1.336 57.020 55.803 -0.198 0.000 0.850 219 Q CB -0.060 28.547 28.738 -0.219 0.000 0.901 219 Q HN 0.415 nan 8.270 nan 0.000 0.429 220 I N 0.627 121.086 120.570 -0.184 0.000 2.202 220 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 220 I C 2.062 178.029 176.117 -0.249 0.000 1.091 220 I CA 1.609 62.739 61.300 -0.283 0.000 1.368 220 I CB -0.456 37.263 38.000 -0.468 0.000 1.058 220 I HN 0.271 nan 8.210 nan 0.000 0.410 221 K N 1.051 121.382 120.400 -0.114 0.000 2.442 221 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 221 K C 1.592 178.161 176.600 -0.051 0.000 1.042 221 K CA 0.991 57.259 56.287 -0.031 0.000 0.958 221 K CB -0.238 32.300 32.500 0.063 0.000 0.766 221 K HN 0.445 nan 8.250 nan 0.000 0.474 222 Q N 0.466 120.219 119.800 -0.079 0.000 2.435 222 Q HA 0.060 4.400 4.340 -0.000 0.000 0.207 222 Q C 1.061 177.017 176.000 -0.073 0.000 0.956 222 Q CA 0.494 56.259 55.803 -0.064 0.000 0.917 222 Q CB 0.054 28.750 28.738 -0.070 0.000 0.997 222 Q HN 0.448 nan 8.270 nan 0.000 0.497 223 N N 0.468 119.099 118.700 -0.115 0.000 2.422 223 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 223 N C 0.402 175.835 175.510 -0.128 0.000 1.080 223 N CA 0.211 53.182 53.050 -0.132 0.000 0.893 223 N CB 0.572 38.945 38.487 -0.191 0.000 0.973 223 N HN 0.230 nan 8.380 nan 0.000 0.456 224 I N 2.937 123.446 120.570 -0.103 0.000 2.752 224 I HA -0.079 4.091 4.170 -0.000 0.000 0.287 224 I C 0.380 176.533 176.117 0.060 0.000 1.188 224 I CA 0.412 61.704 61.300 -0.013 0.000 1.427 224 I CB 0.209 38.264 38.000 0.092 0.000 1.365 224 I HN 0.182 nan 8.210 nan 0.000 0.585 225 N N 4.511 123.297 118.700 0.144 0.000 2.591 225 N HA 0.107 4.847 4.740 -0.000 0.000 0.263 225 N C -0.104 175.496 175.510 0.150 0.000 1.308 225 N CA -0.772 52.347 53.050 0.114 0.000 0.837 225 N CB 1.377 39.908 38.487 0.074 0.000 1.548 225 N HN 0.385 nan 8.380 nan 0.000 0.493 226 Q N 0.539 120.394 119.800 0.092 0.000 2.248 226 Q HA -0.087 4.253 4.340 -0.000 0.000 0.208 226 Q C 1.052 177.092 176.000 0.066 0.000 0.984 226 Q CA 1.578 57.422 55.803 0.069 0.000 0.875 226 Q CB -0.380 28.384 28.738 0.042 0.000 0.910 226 Q HN 0.561 nan 8.270 nan 0.000 0.433 227 N N -0.567 118.185 118.700 0.087 0.000 2.188 227 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 227 N C 1.635 177.211 175.510 0.110 0.000 1.018 227 N CA 0.842 53.940 53.050 0.081 0.000 0.858 227 N CB -0.391 38.144 38.487 0.081 0.000 0.989 227 N HN 0.238 nan 8.380 nan 0.000 0.426 228 F N 2.411 122.376 119.950 0.024 0.000 2.113 228 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 228 F C 2.144 177.970 175.800 0.043 0.000 1.103 228 F CA 0.831 58.851 58.000 0.034 0.000 1.248 228 F CB -0.516 38.502 39.000 0.031 0.000 0.999 228 F HN -0.133 nan 8.300 nan 0.000 0.475 229 L N -0.146 120.993 121.223 -0.139 0.000 1.989 229 L HA -0.272 4.067 4.340 -0.000 0.000 0.211 229 L C 2.408 179.157 176.870 -0.202 0.000 1.071 229 L CA 2.104 56.805 54.840 -0.232 0.000 0.749 229 L CB -1.486 40.561 42.059 -0.020 0.000 0.890 229 L HN 0.155 nan 8.230 nan 0.000 0.431 230 T N -1.044 113.455 114.554 -0.092 0.000 2.720 230 T HA -0.171 4.178 4.350 -0.000 0.000 0.268 230 T C 2.130 176.783 174.700 -0.079 0.000 1.037 230 T CA 1.724 63.787 62.100 -0.063 0.000 1.144 230 T CB -0.130 68.726 68.868 -0.020 0.000 0.864 230 T HN 0.244 nan 8.240 nan 0.000 0.444 231 S N 0.699 116.344 115.700 -0.092 0.000 2.406 231 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 231 S C 2.350 176.877 174.600 -0.122 0.000 1.020 231 S CA 0.886 59.044 58.200 -0.071 0.000 0.965 231 S CB -0.293 62.898 63.200 -0.014 0.000 0.798 231 S HN 0.501 nan 8.310 nan 0.000 0.488 232 S N 1.399 116.926 115.700 -0.288 0.000 2.371 232 S HA -0.048 4.421 4.470 -0.000 0.000 0.224 232 S C 1.901 176.414 174.600 -0.145 0.000 1.029 232 S CA 1.261 59.279 58.200 -0.303 0.000 0.978 232 S CB -0.221 62.561 63.200 -0.698 0.000 0.833 232 S HN 0.472 nan 8.310 nan 0.000 0.466 233 K N 0.536 120.852 120.400 -0.140 0.000 2.057 233 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 233 K C 2.040 178.619 176.600 -0.034 0.000 1.049 233 K CA 1.622 57.868 56.287 -0.067 0.000 0.931 233 K CB -0.183 32.279 32.500 -0.062 0.000 0.714 233 K HN 0.472 nan 8.250 nan 0.000 0.440 234 E N -0.509 119.669 120.200 -0.036 0.000 2.150 234 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 234 E C 1.796 178.396 176.600 0.001 0.000 0.985 234 E CA 1.413 57.805 56.400 -0.013 0.000 0.814 234 E CB 0.094 29.787 29.700 -0.012 0.000 0.752 234 E HN 0.340 nan 8.360 nan 0.000 0.466 235 T N 0.607 115.161 114.554 -0.000 0.000 2.812 235 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 235 T C 2.093 176.820 174.700 0.046 0.000 1.042 235 T CA 0.790 62.906 62.100 0.026 0.000 1.140 235 T CB -0.050 68.839 68.868 0.034 0.000 0.870 235 T HN -0.018 nan 8.240 nan 0.000 0.445 236 V N 1.415 121.353 119.914 0.041 0.000 2.358 236 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 236 V C 2.658 178.783 176.094 0.051 0.000 1.047 236 V CA 1.213 63.552 62.300 0.064 0.000 1.035 236 V CB -0.761 31.097 31.823 0.059 0.000 0.658 236 V HN 0.310 nan 8.190 nan 0.000 0.452 237 V N 0.100 120.032 119.914 0.030 0.000 2.255 237 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 237 V C 2.568 178.680 176.094 0.030 0.000 1.051 237 V CA 2.488 64.802 62.300 0.023 0.000 1.018 237 V CB -0.934 30.895 31.823 0.011 0.000 0.641 237 V HN 0.563 nan 8.190 nan 0.000 0.445 238 S N 0.119 115.838 115.700 0.031 0.000 2.370 238 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 238 S C 1.897 176.526 174.600 0.048 0.000 1.033 238 S CA 1.758 59.977 58.200 0.033 0.000 1.011 238 S CB -0.500 62.717 63.200 0.030 0.000 0.852 238 S HN 0.431 nan 8.310 nan 0.000 0.457 239 L N 1.971 123.234 121.223 0.066 0.000 2.042 239 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 239 L C 2.204 179.133 176.870 0.099 0.000 1.076 239 L CA 1.591 56.488 54.840 0.094 0.000 0.749 239 L CB -0.761 41.373 42.059 0.125 0.000 0.893 239 L HN 0.135 nan 8.230 nan 0.000 0.432 240 V N -0.332 119.631 119.914 0.082 0.000 2.295 240 V HA -0.286 3.833 4.120 -0.000 0.000 0.246 240 V C 2.518 178.644 176.094 0.052 0.000 1.049 240 V CA 2.000 64.340 62.300 0.067 0.000 1.024 240 V CB -0.605 31.244 31.823 0.042 0.000 0.648 240 V HN 0.497 nan 8.190 nan 0.000 0.447 241 E N 0.166 120.389 120.200 0.040 0.000 2.097 241 E HA -0.262 4.087 4.350 -0.000 0.000 0.196 241 E C 2.297 178.917 176.600 0.033 0.000 1.000 241 E CA 1.481 57.899 56.400 0.029 0.000 0.804 241 E CB -0.342 29.371 29.700 0.022 0.000 0.740 241 E HN 0.607 nan 8.360 nan 0.000 0.454 242 A N 0.765 123.609 122.820 0.041 0.000 1.933 242 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 242 A C 2.142 179.758 177.584 0.053 0.000 1.175 242 A CA 0.993 53.052 52.037 0.037 0.000 0.628 242 A CB -0.458 18.566 19.000 0.040 0.000 0.814 242 A HN 0.127 nan 8.150 nan 0.000 0.444 243 L N -0.846 120.425 121.223 0.081 0.000 2.072 243 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 243 L C 2.552 179.465 176.870 0.071 0.000 1.079 243 L CA 1.429 56.331 54.840 0.104 0.000 0.752 243 L CB -0.548 41.597 42.059 0.143 0.000 0.906 243 L HN 0.439 nan 8.230 nan 0.000 0.436 244 E N -0.055 120.175 120.200 0.051 0.000 2.153 244 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 244 E C 1.696 178.312 176.600 0.027 0.000 0.988 244 E CA 1.038 57.458 56.400 0.033 0.000 0.811 244 E CB -0.041 29.672 29.700 0.022 0.000 0.746 244 E HN 0.570 nan 8.360 nan 0.000 0.466 245 Q N -0.594 119.220 119.800 0.024 0.000 2.246 245 Q HA 0.137 4.477 4.340 -0.000 0.000 0.202 245 Q C 0.756 176.763 176.000 0.011 0.000 0.883 245 Q CA 0.239 56.050 55.803 0.014 0.000 0.952 245 Q CB 0.978 29.720 28.738 0.008 0.000 1.078 245 Q HN 0.348 nan 8.270 nan 0.000 0.493 246 G N 2.013 110.827 108.800 0.023 0.000 2.269 246 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.277 246 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.277 246 G C -0.160 174.726 174.900 -0.023 0.000 1.008 246 G CA 0.414 45.525 45.100 0.018 0.000 0.774 246 G HN 0.270 nan 8.290 nan 0.000 0.511 247 K N 1.040 121.420 120.400 -0.033 0.000 2.171 247 K HA 0.340 4.660 4.320 -0.000 0.000 0.274 247 K C 1.847 178.359 176.600 -0.146 0.000 1.110 247 K CA 0.338 56.580 56.287 -0.074 0.000 0.952 247 K CB 0.631 33.102 32.500 -0.047 0.000 1.309 247 K HN 0.390 nan 8.250 nan 0.000 0.414 248 S N 2.494 118.030 115.700 -0.274 0.000 2.370 248 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 248 S C 1.469 175.790 174.600 -0.465 0.000 1.033 248 S CA 1.187 59.019 58.200 -0.612 0.000 1.011 248 S CB -0.099 62.555 63.200 -0.910 0.000 0.852 248 S HN 0.609 nan 8.310 nan 0.000 0.457 249 E N 1.239 121.276 120.200 -0.272 0.000 2.077 249 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 249 E C 2.149 178.690 176.600 -0.100 0.000 0.989 249 E CA 1.397 57.701 56.400 -0.161 0.000 0.800 249 E CB -0.195 29.443 29.700 -0.102 0.000 0.746 249 E HN 0.492 nan 8.360 nan 0.000 0.452 250 K N 1.369 121.719 120.400 -0.083 0.000 2.097 250 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 250 K C 1.811 178.406 176.600 -0.009 0.000 1.049 250 K CA 1.009 57.275 56.287 -0.035 0.000 0.933 250 K CB -0.234 32.251 32.500 -0.025 0.000 0.717 250 K HN 0.087 nan 8.250 nan 0.000 0.442 251 I N 0.155 120.712 120.570 -0.021 0.000 2.202 251 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 251 I C 2.077 178.246 176.117 0.086 0.000 1.091 251 I CA 1.152 62.485 61.300 0.056 0.000 1.368 251 I CB -0.222 37.847 38.000 0.116 0.000 1.058 251 I HN 0.116 nan 8.210 nan 0.000 0.410 252 I N 0.587 121.195 120.570 0.063 0.000 2.208 252 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 252 I C 2.460 178.616 176.117 0.065 0.000 1.097 252 I CA 1.534 62.894 61.300 0.100 0.000 1.363 252 I CB -0.443 37.606 38.000 0.082 0.000 1.051 252 I HN 0.276 nan 8.210 nan 0.000 0.413 253 E N 0.370 120.591 120.200 0.036 0.000 2.023 253 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 253 E C 2.284 178.913 176.600 0.048 0.000 1.003 253 E CA 1.166 57.586 56.400 0.033 0.000 0.809 253 E CB -0.085 29.626 29.700 0.018 0.000 0.755 253 E HN 0.417 nan 8.360 nan 0.000 0.449 254 Q N 0.281 120.112 119.800 0.052 0.000 2.096 254 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 254 Q C 2.410 178.459 176.000 0.082 0.000 0.982 254 Q CA 0.952 56.794 55.803 0.064 0.000 0.850 254 Q CB -0.497 28.281 28.738 0.067 0.000 0.901 254 Q HN 0.208 nan 8.270 nan 0.000 0.422 255 V N 1.378 121.344 119.914 0.087 0.000 2.490 255 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 255 V C 2.040 178.193 176.094 0.099 0.000 1.061 255 V CA 1.775 64.132 62.300 0.095 0.000 1.064 255 V CB -0.445 31.424 31.823 0.076 0.000 0.670 255 V HN 0.399 nan 8.190 nan 0.000 0.461 256 E N -0.272 119.977 120.200 0.082 0.000 2.107 256 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 256 E C 2.241 178.885 176.600 0.074 0.000 0.982 256 E CA 1.127 57.570 56.400 0.072 0.000 0.809 256 E CB -0.127 29.604 29.700 0.052 0.000 0.756 256 E HN 0.456 nan 8.360 nan 0.000 0.459 257 V N 1.524 121.481 119.914 0.073 0.000 2.407 257 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 257 V C 2.333 178.490 176.094 0.104 0.000 1.055 257 V CA 1.795 64.140 62.300 0.075 0.000 1.049 257 V CB -0.651 31.209 31.823 0.062 0.000 0.662 257 V HN 0.304 nan 8.190 nan 0.000 0.455 258 A N -0.717 122.176 122.820 0.121 0.000 1.933 258 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 258 A C 2.555 180.260 177.584 0.203 0.000 1.175 258 A CA 2.185 54.318 52.037 0.160 0.000 0.628 258 A CB -0.696 18.402 19.000 0.164 0.000 0.814 258 A HN 0.479 nan 8.150 nan 0.000 0.444 259 S N -0.551 115.261 115.700 0.188 0.000 2.383 259 S HA -0.141 4.328 4.470 -0.000 0.000 0.227 259 S C 1.986 176.691 174.600 0.175 0.000 1.026 259 S CA 1.644 59.986 58.200 0.236 0.000 0.981 259 S CB -0.281 63.031 63.200 0.188 0.000 0.818 259 S HN 0.608 nan 8.310 nan 0.000 0.472 260 K N 0.763 121.227 120.400 0.107 0.000 2.057 260 K HA 0.005 4.324 4.320 -0.000 0.000 0.207 260 K C 2.062 178.732 176.600 0.117 0.000 1.049 260 K CA 1.362 57.692 56.287 0.073 0.000 0.931 260 K CB -0.363 32.169 32.500 0.054 0.000 0.714 260 K HN 0.356 nan 8.250 nan 0.000 0.440 261 L N 0.901 122.231 121.223 0.178 0.000 2.012 261 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 261 L C 2.357 179.369 176.870 0.238 0.000 1.073 261 L CA 1.249 56.252 54.840 0.271 0.000 0.748 261 L CB -0.528 41.761 42.059 0.383 0.000 0.891 261 L HN 0.190 nan 8.230 nan 0.000 0.431 262 L N -0.572 120.801 121.223 0.249 0.000 2.083 262 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 262 L C 2.512 179.439 176.870 0.096 0.000 1.083 262 L CA 1.241 56.177 54.840 0.161 0.000 0.752 262 L CB -0.475 41.737 42.059 0.254 0.000 0.899 262 L HN 0.315 nan 8.230 nan 0.000 0.433 263 E N -0.062 120.225 120.200 0.145 0.000 2.106 263 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 263 E C 2.192 178.800 176.600 0.013 0.000 0.984 263 E CA 0.974 57.426 56.400 0.087 0.000 0.806 263 E CB -0.241 29.465 29.700 0.010 0.000 0.750 263 E HN 0.536 nan 8.360 nan 0.000 0.458 264 G N 0.933 109.740 108.800 0.011 0.000 2.534 264 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 264 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 264 G C 1.484 176.333 174.900 -0.085 0.000 1.128 264 G CA 0.078 45.169 45.100 -0.016 0.000 0.784 264 G HN 0.094 nan 8.290 nan 0.000 0.542 265 L N 0.905 122.031 121.223 -0.162 0.000 2.109 265 L HA 0.254 4.594 4.340 -0.000 0.000 0.207 265 L C 0.934 177.651 176.870 -0.256 0.000 1.086 265 L CA 1.660 56.305 54.840 -0.326 0.000 0.760 265 L CB 0.061 41.779 42.059 -0.568 0.000 0.910 265 L HN 0.311 nan 8.230 nan 0.000 0.437 266 S N -3.824 111.769 115.700 -0.180 0.000 2.639 266 S HA 0.073 4.543 4.470 -0.000 0.000 0.319 266 S C 0.510 175.066 174.600 -0.073 0.000 0.991 266 S CA -0.163 57.953 58.200 -0.140 0.000 0.858 266 S CB -0.444 62.637 63.200 -0.198 0.000 1.068 266 S HN 0.255 nan 8.310 nan 0.000 0.458 267 T N -0.631 113.900 114.554 -0.038 0.000 2.946 267 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 267 T C 0.899 175.607 174.700 0.013 0.000 1.104 267 T CA 1.772 63.875 62.100 0.004 0.000 1.114 267 T CB -0.720 68.147 68.868 -0.001 0.000 0.867 267 T HN 0.596 nan 8.240 nan 0.000 0.513 268 D N 0.980 121.366 120.400 -0.024 0.000 2.264 268 D HA 0.090 4.730 4.640 -0.000 0.000 0.208 268 D C 1.788 178.075 176.300 -0.023 0.000 0.966 268 D CA 0.444 54.430 54.000 -0.022 0.000 0.864 268 D CB -0.289 40.485 40.800 -0.044 0.000 0.933 268 D HN 0.490 nan 8.370 nan 0.000 0.499 269 I N -0.778 119.773 120.570 -0.033 0.000 2.202 269 I HA -0.219 3.950 4.170 -0.000 0.000 0.242 269 I C 0.378 176.431 176.117 -0.106 0.000 1.091 269 I CA 0.805 62.065 61.300 -0.067 0.000 1.368 269 I CB -0.077 37.877 38.000 -0.076 0.000 1.058 269 I HN -0.057 nan 8.210 nan 0.000 0.410 270 Y N 2.380 122.676 120.300 -0.007 0.000 2.691 270 Y HA 0.109 4.659 4.550 -0.000 0.000 0.338 270 Y C 1.191 177.085 175.900 -0.010 0.000 1.148 270 Y CA -0.826 57.273 58.100 -0.002 0.000 1.430 270 Y CB 0.077 38.538 38.460 0.002 0.000 1.303 270 Y HN 0.103 nan 8.280 nan 0.000 0.499 271 T N 0.347 114.945 114.554 0.073 0.000 2.701 271 T HA 0.078 4.428 4.350 -0.000 0.000 0.303 271 T C -1.612 173.125 174.700 0.061 0.000 1.030 271 T CA -1.468 60.659 62.100 0.044 0.000 1.010 271 T CB 0.775 69.644 68.868 0.002 0.000 1.007 271 T HN 0.219 nan 8.240 nan 0.000 0.532 272 P HA -0.068 nan 4.420 nan 0.000 0.214 272 P C 1.748 179.055 177.300 0.012 0.000 1.163 272 P CA 0.537 63.648 63.100 0.019 0.000 0.889 272 P CB -0.105 31.595 31.700 -0.001 0.000 0.790 273 L N -1.437 119.774 121.223 -0.019 0.000 2.083 273 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 273 L C 2.346 179.192 176.870 -0.041 0.000 1.083 273 L CA 1.607 56.416 54.840 -0.052 0.000 0.752 273 L CB -1.118 40.880 42.059 -0.101 0.000 0.899 273 L HN -0.090 nan 8.230 nan 0.000 0.433 274 L N -1.333 119.891 121.223 0.002 0.000 2.056 274 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 274 L C 2.690 179.681 176.870 0.201 0.000 1.078 274 L CA 1.185 56.057 54.840 0.054 0.000 0.749 274 L CB -0.455 41.612 42.059 0.014 0.000 0.901 274 L HN 0.216 nan 8.230 nan 0.000 0.433 275 R N -0.302 120.329 120.500 0.218 0.000 2.105 275 R HA -0.199 4.140 4.340 -0.000 0.000 0.239 275 R C 2.257 178.601 176.300 0.074 0.000 1.135 275 R CA 1.353 57.533 56.100 0.134 0.000 0.967 275 R CB -0.316 30.017 30.300 0.056 0.000 0.861 275 R HN 0.491 nan 8.270 nan 0.000 0.442 276 Q N 0.565 120.395 119.800 0.050 0.000 2.172 276 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 276 Q C 2.227 178.270 176.000 0.072 0.000 0.964 276 Q CA 0.873 56.703 55.803 0.043 0.000 0.855 276 Q CB -0.040 28.706 28.738 0.014 0.000 0.918 276 Q HN 0.343 nan 8.270 nan 0.000 0.444 277 L N 0.937 122.169 121.223 0.016 0.000 2.046 277 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 277 L C 2.431 179.446 176.870 0.241 0.000 1.077 277 L CA 1.521 56.346 54.840 -0.024 0.000 0.747 277 L CB -0.136 41.780 42.059 -0.239 0.000 0.896 277 L HN 0.100 nan 8.230 nan 0.000 0.432 278 K N -0.217 120.298 120.400 0.192 0.000 2.062 278 K HA -0.191 4.128 4.320 -0.000 0.000 0.205 278 K C 1.871 178.558 176.600 0.145 0.000 1.051 278 K CA 1.556 57.960 56.287 0.195 0.000 0.941 278 K CB -0.067 32.529 32.500 0.160 0.000 0.719 278 K HN 0.412 nan 8.250 nan 0.000 0.440 279 E N 0.129 120.392 120.200 0.104 0.000 2.160 279 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 279 E C 1.740 178.397 176.600 0.095 0.000 0.991 279 E CA 0.971 57.414 56.400 0.073 0.000 0.810 279 E CB -0.119 29.611 29.700 0.049 0.000 0.742 279 E HN 0.419 nan 8.360 nan 0.000 0.466 280 A N 0.761 123.677 122.820 0.160 0.000 2.225 280 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 280 A C 2.093 179.722 177.584 0.075 0.000 1.164 280 A CA 1.164 53.292 52.037 0.151 0.000 0.710 280 A CB -0.276 18.905 19.000 0.301 0.000 0.780 280 A HN 0.146 nan 8.150 nan 0.000 0.473 281 S N -1.023 114.730 115.700 0.088 0.000 2.593 281 S HA 0.083 4.553 4.470 -0.000 0.000 0.217 281 S C 0.793 175.410 174.600 0.028 0.000 0.966 281 S CA -0.243 57.980 58.200 0.038 0.000 0.914 281 S CB -0.347 62.895 63.200 0.070 0.000 0.776 281 S HN 0.695 nan 8.310 nan 0.000 0.523 282 Q N 1.481 121.300 119.800 0.031 0.000 2.330 282 Q HA 0.051 4.391 4.340 -0.000 0.000 0.279 282 Q C -0.219 175.789 176.000 0.012 0.000 1.024 282 Q CA 0.561 56.376 55.803 0.021 0.000 0.900 282 Q CB 0.347 29.097 28.738 0.020 0.000 1.221 282 Q HN 0.328 nan 8.270 nan 0.000 0.396 283 D N 1.214 121.622 120.400 0.013 0.000 2.837 283 D HA -0.212 4.427 4.640 -0.000 0.000 0.230 283 D C -0.895 175.408 176.300 0.006 0.000 1.152 283 D CA 0.984 54.989 54.000 0.009 0.000 0.736 283 D CB -1.184 39.618 40.800 0.005 0.000 1.084 283 D HN 0.357 nan 8.370 nan 0.000 0.429 284 L N -0.295 120.935 121.223 0.011 0.000 2.333 284 L HA 0.316 4.656 4.340 -0.000 0.000 0.263 284 L C 0.992 177.887 176.870 0.041 0.000 1.014 284 L CA -0.742 54.103 54.840 0.007 0.000 0.820 284 L CB 1.949 43.994 42.059 -0.023 0.000 1.352 284 L HN -0.216 nan 8.230 nan 0.000 0.421 285 Q N 1.724 121.561 119.800 0.062 0.000 3.179 285 Q HA 0.456 4.795 4.340 -0.000 0.000 0.328 285 Q C -0.788 175.360 176.000 0.246 0.000 1.336 285 Q CA -0.212 55.679 55.803 0.146 0.000 0.939 285 Q CB 0.223 29.047 28.738 0.142 0.000 1.658 285 Q HN 0.622 nan 8.270 nan 0.000 0.486 286 A N 0.291 123.202 122.820 0.151 0.000 2.602 286 A HA 0.781 5.101 4.320 -0.000 0.000 0.290 286 A C -1.793 175.839 177.584 0.080 0.000 1.114 286 A CA -0.572 51.500 52.037 0.058 0.000 0.683 286 A CB 2.155 21.100 19.000 -0.092 0.000 1.281 286 A HN 0.247 nan 8.150 nan 0.000 0.416 287 V N -0.697 119.240 119.914 0.039 0.000 3.087 287 V HA 0.894 5.013 4.120 -0.000 0.000 0.306 287 V C -0.701 175.422 176.094 0.048 0.000 1.187 287 V CA 0.303 62.643 62.300 0.067 0.000 0.999 287 V CB 1.932 33.821 31.823 0.109 0.000 1.049 287 V HN 2.342 nan 8.190 nan 0.000 0.431 288 A N 5.004 127.883 122.820 0.099 0.000 2.556 288 A HA 0.975 5.295 4.320 -0.000 0.000 0.294 288 A C -1.050 176.638 177.584 0.173 0.000 1.091 288 A CA -0.552 51.579 52.037 0.155 0.000 0.704 288 A CB 2.208 21.372 19.000 0.273 0.000 1.300 288 A HN 1.043 nan 8.150 nan 0.000 0.406 289 K N 0.250 120.762 120.400 0.186 0.000 2.578 289 K HA 0.600 4.920 4.320 -0.000 0.000 0.287 289 K C -0.413 176.293 176.600 0.177 0.000 1.010 289 K CA -0.270 56.160 56.287 0.239 0.000 0.889 289 K CB 1.833 34.450 32.500 0.194 0.000 1.514 289 K HN 0.872 nan 8.250 nan 0.000 0.424 290 S N 0.139 115.906 115.700 0.111 0.000 2.600 290 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 290 S C -0.727 173.889 174.600 0.027 0.000 1.325 290 S CA -0.144 57.980 58.200 -0.127 0.000 1.002 290 S CB 0.725 63.581 63.200 -0.574 0.000 0.921 290 S HN 0.512 nan 8.310 nan 0.000 0.554 291 S N 1.063 116.782 115.700 0.032 0.000 2.619 291 S HA 0.666 5.136 4.470 -0.000 0.000 0.280 291 S C -0.037 174.613 174.600 0.083 0.000 1.150 291 S CA 0.440 58.720 58.200 0.132 0.000 0.978 291 S CB 0.304 63.625 63.200 0.202 0.000 1.041 291 S HN 1.862 nan 8.310 nan 0.000 0.485 292 G N 3.179 112.007 108.800 0.048 0.000 2.568 292 G HA2 0.051 4.011 3.960 -0.000 0.000 0.222 292 G HA3 0.051 4.011 3.960 -0.000 0.000 0.222 292 G C 0.893 175.716 174.900 -0.129 0.000 1.321 292 G CA -0.108 44.934 45.100 -0.096 0.000 0.893 292 G HN 1.699 nan 8.290 nan 0.000 0.569 293 A N -0.398 122.349 122.820 -0.121 0.000 2.070 293 A HA 0.513 4.833 4.320 -0.000 0.000 0.220 293 A C 2.655 180.325 177.584 0.143 0.000 1.159 293 A CA 2.510 54.547 52.037 0.001 0.000 0.656 293 A CB -0.982 18.016 19.000 -0.004 0.000 0.800 293 A HN 2.981 nan 8.150 nan 0.000 0.453 294 G N -2.989 105.832 108.800 0.034 0.000 2.660 294 G HA2 0.330 4.290 3.960 -0.000 0.000 0.215 294 G HA3 0.330 4.290 3.960 -0.000 0.000 0.215 294 G C 1.139 176.033 174.900 -0.010 0.000 1.345 294 G CA 0.565 45.650 45.100 -0.025 0.000 0.877 294 G HN 2.080 nan 8.290 nan 0.000 0.549 295 G N -1.770 107.007 108.800 -0.038 0.000 2.189 295 G HA2 0.453 4.413 3.960 -0.000 0.000 0.267 295 G HA3 0.453 4.413 3.960 -0.000 0.000 0.267 295 G C 1.588 176.484 174.900 -0.007 0.000 0.975 295 G CA 1.016 46.108 45.100 -0.013 0.000 0.644 295 G HN 3.124 nan 8.290 nan 0.000 0.537 296 G N -2.027 106.766 108.800 -0.012 0.000 2.368 296 G HA2 0.522 4.482 3.960 -0.000 0.000 0.269 296 G HA3 0.522 4.482 3.960 -0.000 0.000 0.269 296 G C -0.169 174.760 174.900 0.047 0.000 1.291 296 G CA 0.677 45.781 45.100 0.007 0.000 0.903 296 G HN 1.159 nan 8.290 nan 0.000 0.483 297 D N -1.615 118.862 120.400 0.129 0.000 3.798 297 D HA -0.198 4.442 4.640 -0.000 0.000 0.150 297 D C 0.502 176.964 176.300 0.270 0.000 0.953 297 D CA 1.588 55.749 54.000 0.269 0.000 1.089 297 D CB -1.281 39.629 40.800 0.183 0.000 0.535 297 D HN 0.908 nan 8.370 nan 0.000 0.563 298 C N 0.818 120.229 119.300 0.186 0.000 2.399 298 C HA 0.759 5.219 4.460 -0.000 0.000 0.348 298 C C 0.951 175.959 174.990 0.029 0.000 1.183 298 C CA 0.229 59.316 59.018 0.115 0.000 2.023 298 C CB 1.030 28.835 27.740 0.108 0.000 2.361 298 C HN 0.609 nan 8.230 nan 0.000 0.521 299 G N 0.649 109.426 108.800 -0.039 0.000 2.498 299 G HA2 0.813 4.773 3.960 -0.000 0.000 0.312 299 G HA3 0.813 4.773 3.960 -0.000 0.000 0.312 299 G C -1.075 173.839 174.900 0.023 0.000 1.230 299 G CA -0.535 44.543 45.100 -0.037 0.000 0.968 299 G HN 0.924 nan 8.290 nan 0.000 0.481 300 I N -1.730 118.910 120.570 0.117 0.000 2.785 300 I HA 0.942 5.111 4.170 -0.000 0.000 0.302 300 I C -0.270 175.960 176.117 0.188 0.000 1.069 300 I CA -1.385 60.013 61.300 0.163 0.000 1.045 300 I CB 2.491 40.633 38.000 0.238 0.000 1.236 300 I HN 0.733 nan 8.210 nan 0.000 0.429 301 A N 5.120 128.033 122.820 0.156 0.000 2.539 301 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 301 A C -1.439 176.103 177.584 -0.070 0.000 1.073 301 A CA -0.659 51.414 52.037 0.059 0.000 0.700 301 A CB 1.967 21.002 19.000 0.058 0.000 1.296 301 A HN 0.755 nan 8.150 nan 0.000 0.405 302 L N 1.535 122.642 121.223 -0.192 0.000 2.372 302 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 302 L C 0.049 176.516 176.870 -0.672 0.000 0.989 302 L CA -0.367 54.230 54.840 -0.404 0.000 0.841 302 L CB 1.907 43.725 42.059 -0.400 0.000 1.225 302 L HN 0.687 nan 8.230 nan 0.000 0.414 303 S N 1.916 117.196 115.700 -0.700 0.000 2.578 303 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 303 S C -0.320 173.826 174.600 -0.756 0.000 1.091 303 S CA -0.341 57.505 58.200 -0.591 0.000 1.032 303 S CB 0.854 63.862 63.200 -0.319 0.000 1.064 303 S HN 0.416 nan 8.310 nan 0.000 0.508 304 F N 2.171 122.102 119.950 -0.033 0.000 2.814 304 F HA 0.370 4.897 4.527 -0.000 0.000 0.326 304 F C -0.254 175.534 175.800 -0.020 0.000 1.159 304 F CA -0.686 57.303 58.000 -0.018 0.000 1.234 304 F CB 0.678 39.672 39.000 -0.012 0.000 1.016 304 F HN 0.528 nan 8.300 nan 0.000 0.510 305 D N -1.133 119.314 120.400 0.078 0.000 2.722 305 D HA 0.257 4.897 4.640 -0.000 0.000 0.231 305 D C 0.415 176.710 176.300 -0.008 0.000 1.218 305 D CA -0.381 53.645 54.000 0.043 0.000 0.753 305 D CB 0.802 41.632 40.800 0.051 0.000 1.471 305 D HN -0.053 nan 8.370 nan 0.000 0.455 306 A N 0.789 123.601 122.820 -0.012 0.000 1.948 306 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 306 A C 1.934 179.492 177.584 -0.042 0.000 1.177 306 A CA 2.542 54.560 52.037 -0.031 0.000 0.636 306 A CB -0.661 18.326 19.000 -0.022 0.000 0.815 306 A HN 0.568 nan 8.150 nan 0.000 0.449 307 Q N 0.322 120.103 119.800 -0.030 0.000 1.993 307 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 307 Q C 2.288 178.255 176.000 -0.055 0.000 0.984 307 Q CA 2.430 58.211 55.803 -0.036 0.000 0.837 307 Q CB -0.622 28.103 28.738 -0.021 0.000 0.902 307 Q HN 0.560 nan 8.270 nan 0.000 0.423 308 S N -0.404 115.265 115.700 -0.052 0.000 2.374 308 S HA -0.177 4.292 4.470 -0.000 0.000 0.227 308 S C 1.976 176.494 174.600 -0.138 0.000 1.037 308 S CA 1.636 59.790 58.200 -0.077 0.000 1.024 308 S CB -0.740 62.431 63.200 -0.048 0.000 0.861 308 S HN 0.524 nan 8.310 nan 0.000 0.456 309 T N 1.602 116.072 114.554 -0.140 0.000 2.746 309 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 309 T C 1.874 176.466 174.700 -0.181 0.000 1.039 309 T CA 1.597 63.583 62.100 -0.190 0.000 1.142 309 T CB -0.225 68.548 68.868 -0.158 0.000 0.866 309 T HN 0.311 nan 8.240 nan 0.000 0.444 310 K N 1.058 121.384 120.400 -0.124 0.000 2.026 310 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 310 K C 2.272 178.805 176.600 -0.113 0.000 1.048 310 K CA 1.696 57.922 56.287 -0.101 0.000 0.929 310 K CB -0.762 31.698 32.500 -0.067 0.000 0.713 310 K HN 0.218 nan 8.250 nan 0.000 0.439 311 T N 1.234 115.719 114.554 -0.115 0.000 2.777 311 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 311 T C 1.707 176.304 174.700 -0.172 0.000 1.040 311 T CA 1.185 63.218 62.100 -0.111 0.000 1.141 311 T CB -0.188 68.628 68.868 -0.085 0.000 0.868 311 T HN 0.109 nan 8.240 nan 0.000 0.444 312 L N 0.619 121.676 121.223 -0.277 0.000 1.989 312 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 312 L C 2.704 179.239 176.870 -0.558 0.000 1.071 312 L CA 1.662 56.196 54.840 -0.509 0.000 0.749 312 L CB -0.358 41.280 42.059 -0.702 0.000 0.890 312 L HN 0.259 nan 8.230 nan 0.000 0.431 313 K N -0.321 119.832 120.400 -0.411 0.000 2.020 313 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 313 K C 1.849 178.415 176.600 -0.056 0.000 1.050 313 K CA 1.780 57.941 56.287 -0.210 0.000 0.929 313 K CB -0.362 32.054 32.500 -0.139 0.000 0.714 313 K HN 0.356 nan 8.250 nan 0.000 0.443 314 N N 0.997 119.658 118.700 -0.065 0.000 2.043 314 N HA -0.162 4.577 4.740 -0.000 0.000 0.193 314 N C 1.806 177.332 175.510 0.026 0.000 1.037 314 N CA 1.351 54.393 53.050 -0.013 0.000 0.851 314 N CB -0.355 38.117 38.487 -0.025 0.000 1.027 314 N HN 0.210 nan 8.380 nan 0.000 0.422 315 R N -0.431 120.073 120.500 0.006 0.000 2.091 315 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 315 R C 2.083 178.511 176.300 0.213 0.000 1.136 315 R CA 1.232 57.376 56.100 0.072 0.000 0.959 315 R CB -0.248 30.077 30.300 0.042 0.000 0.856 315 R HN 0.339 nan 8.270 nan 0.000 0.437 316 W N 0.383 121.671 121.300 -0.021 0.000 2.388 316 W HA 0.025 4.685 4.660 -0.000 0.000 0.294 316 W C 2.441 178.947 176.519 -0.023 0.000 1.212 316 W CA 0.656 57.987 57.345 -0.022 0.000 1.271 316 W CB -0.940 28.504 29.460 -0.027 0.000 1.126 316 W HN 0.172 nan 8.180 nan 0.000 0.535 317 A N 0.090 123.039 122.820 0.215 0.000 1.933 317 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 317 A C 1.778 179.404 177.584 0.070 0.000 1.175 317 A CA 2.070 54.174 52.037 0.112 0.000 0.628 317 A CB -0.715 18.332 19.000 0.078 0.000 0.814 317 A HN 0.135 nan 8.150 nan 0.000 0.444 318 D N -0.079 120.363 120.400 0.071 0.000 2.183 318 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 318 D C 1.641 177.962 176.300 0.035 0.000 0.969 318 D CA 0.800 54.826 54.000 0.044 0.000 0.842 318 D CB -0.211 40.614 40.800 0.041 0.000 0.957 318 D HN 0.453 nan 8.370 nan 0.000 0.484 319 L N -0.241 121.013 121.223 0.052 0.000 2.610 319 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 319 L C 1.429 178.284 176.870 -0.025 0.000 1.149 319 L CA 0.399 55.251 54.840 0.019 0.000 0.872 319 L CB -0.179 41.902 42.059 0.036 0.000 0.992 319 L HN 0.091 nan 8.230 nan 0.000 0.447 320 G N 0.729 109.517 108.800 -0.020 0.000 2.136 320 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 320 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 320 G C 0.149 174.985 174.900 -0.105 0.000 0.989 320 G CA -0.245 44.820 45.100 -0.057 0.000 0.682 320 G HN 0.295 nan 8.290 nan 0.000 0.522 321 I N 0.888 121.401 120.570 -0.096 0.000 2.342 321 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 321 I C 0.613 176.691 176.117 -0.065 0.000 1.010 321 I CA -0.538 60.655 61.300 -0.177 0.000 1.308 321 I CB 1.474 39.253 38.000 -0.368 0.000 1.400 321 I HN 0.240 nan 8.210 nan 0.000 0.488 322 E N 6.152 126.318 120.200 -0.057 0.000 2.259 322 E HA 0.209 4.559 4.350 -0.000 0.000 0.281 322 E C -0.974 175.682 176.600 0.095 0.000 1.027 322 E CA -0.945 55.493 56.400 0.063 0.000 0.838 322 E CB 1.300 31.092 29.700 0.154 0.000 1.066 322 E HN 0.385 nan 8.360 nan 0.000 0.401 323 L N 6.508 127.806 121.223 0.124 0.000 2.407 323 L HA 0.118 4.458 4.340 -0.000 0.000 0.282 323 L C 0.066 176.962 176.870 0.044 0.000 1.110 323 L CA 0.498 55.420 54.840 0.137 0.000 0.863 323 L CB 0.297 42.439 42.059 0.137 0.000 1.207 323 L HN 0.853 nan 8.230 nan 0.000 0.454 324 L N 4.973 126.190 121.223 -0.010 0.000 2.168 324 L HA 0.091 4.431 4.340 -0.000 0.000 0.203 324 L C -0.286 176.578 176.870 -0.011 0.000 1.078 324 L CA 0.472 55.232 54.840 -0.134 0.000 0.780 324 L CB -0.031 41.827 42.059 -0.335 0.000 0.939 324 L HN 0.590 nan 8.230 nan 0.000 0.451 325 Y N -0.294 119.918 120.300 -0.147 0.000 2.534 325 Y HA 0.456 5.006 4.550 -0.000 0.000 0.345 325 Y C -0.970 174.850 175.900 -0.134 0.000 1.031 325 Y CA -1.244 56.780 58.100 -0.126 0.000 1.022 325 Y CB 1.459 39.841 38.460 -0.129 0.000 1.292 325 Y HN -0.095 nan 8.280 nan 0.000 0.459 326 Q N 4.106 123.452 119.800 -0.757 0.000 2.305 326 Q HA 0.430 4.770 4.340 -0.000 0.000 0.271 326 Q C -1.970 173.562 176.000 -0.779 0.000 1.046 326 Q CA -0.656 54.797 55.803 -0.582 0.000 0.798 326 Q CB 2.017 30.578 28.738 -0.295 0.000 1.286 326 Q HN 0.831 nan 8.270 nan 0.000 0.435 327 E N 2.638 122.575 120.200 -0.437 0.000 2.275 327 E HA 0.356 4.706 4.350 -0.000 0.000 0.270 327 E C -1.491 175.115 176.600 0.011 0.000 0.882 327 E CA -0.826 55.461 56.400 -0.189 0.000 0.758 327 E CB 1.547 31.297 29.700 0.083 0.000 1.195 327 E HN 0.421 nan 8.360 nan 0.000 0.419 328 R N 4.619 125.125 120.500 0.010 0.000 2.210 328 R HA 0.348 4.688 4.340 -0.000 0.000 0.338 328 R C -0.595 175.750 176.300 0.075 0.000 1.062 328 R CA 0.025 56.145 56.100 0.032 0.000 0.902 328 R CB -0.089 30.221 30.300 0.016 0.000 1.050 328 R HN 0.492 nan 8.270 nan 0.000 0.461 1001 H N 0.000 119.080 119.070 0.017 0.000 2.539 1001 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1001 H CA 0.000 56.061 56.048 0.021 0.000 1.023 1001 H CB 0.000 29.773 29.762 0.018 0.000 1.292 1001 H HN 0.000 nan 8.280 nan 0.000 0.496