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 2nxa_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGXXXX XXVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADHIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GDLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.731 174.700 0.052 0.000 1.109 7 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 7 T CB 0.000 68.791 68.868 -0.129 0.000 0.612 8 V N 2.325 122.278 119.914 0.065 0.000 2.352 8 V HA 0.283 4.448 4.120 0.075 0.000 0.253 8 V C 0.409 176.576 176.094 0.121 0.000 1.083 8 V CA -0.309 62.054 62.300 0.104 0.000 0.993 8 V CB -0.419 31.445 31.823 0.068 0.000 1.111 8 V HN 0.542 nan 8.190 nan 0.000 0.490 9 I N 6.505 127.187 120.570 0.187 0.000 2.329 9 I HA 0.192 4.407 4.170 0.075 0.000 0.295 9 I C 0.859 177.027 176.117 0.085 0.000 1.109 9 I CA 0.621 61.992 61.300 0.118 0.000 1.297 9 I CB -0.066 37.990 38.000 0.093 0.000 1.433 9 I HN 0.500 nan 8.210 nan 0.000 0.509 10 K N 4.624 125.058 120.400 0.057 0.000 2.362 10 K HA 0.364 4.729 4.320 0.075 0.000 0.245 10 K C 0.434 177.046 176.600 0.019 0.000 1.040 10 K CA -0.689 55.624 56.287 0.044 0.000 0.961 10 K CB 0.577 33.100 32.500 0.038 0.000 1.252 10 K HN 0.576 nan 8.250 nan 0.000 0.503 11 N N 0.027 118.736 118.700 0.014 0.000 3.117 11 N HA 0.032 4.817 4.740 0.075 0.000 0.332 11 N C 0.825 176.334 175.510 -0.002 0.000 1.385 11 N CA -0.081 52.969 53.050 -0.001 0.000 0.683 11 N CB -0.466 38.020 38.487 -0.003 0.000 1.272 11 N HN 0.285 nan 8.380 nan 0.000 0.522 12 E N -0.612 119.585 120.200 -0.005 0.000 2.072 12 E HA 0.007 4.402 4.350 0.075 0.000 0.191 12 E C 0.907 177.506 176.600 -0.001 0.000 0.985 12 E CA 2.131 58.528 56.400 -0.005 0.000 0.801 12 E CB -0.344 29.352 29.700 -0.008 0.000 0.750 12 E HN 0.777 nan 8.360 nan 0.000 0.452 13 T N -3.213 111.342 114.554 0.002 0.000 2.975 13 T HA 0.368 4.763 4.350 0.075 0.000 0.257 13 T C 1.418 176.122 174.700 0.006 0.000 1.003 13 T CA 0.172 62.273 62.100 0.002 0.000 0.932 13 T CB 1.047 69.915 68.868 -0.000 0.000 1.087 13 T HN 0.259 nan 8.240 nan 0.000 0.512 14 G N 2.110 110.918 108.800 0.013 0.000 2.234 14 G HA2 -0.392 3.613 3.960 0.075 0.000 0.260 14 G HA3 -0.392 3.613 3.960 0.075 0.000 0.260 14 G C 1.273 176.189 174.900 0.026 0.000 0.987 14 G CA 1.442 46.555 45.100 0.021 0.000 0.625 14 G HN 0.726 nan 8.290 nan 0.000 0.532 15 T N -0.784 113.782 114.554 0.020 0.000 2.665 15 T HA 0.117 4.511 4.350 0.075 0.000 0.268 15 T C 1.440 176.172 174.700 0.053 0.000 1.035 15 T CA 1.478 63.592 62.100 0.024 0.000 1.151 15 T CB -0.076 68.800 68.868 0.014 0.000 0.862 15 T HN 0.686 nan 8.240 nan 0.000 0.438 16 I N 0.742 121.341 120.570 0.049 0.000 2.525 16 I HA 0.597 4.812 4.170 0.075 0.000 0.301 16 I C -0.238 175.920 176.117 0.069 0.000 0.992 16 I CA -0.897 60.442 61.300 0.066 0.000 1.162 16 I CB 1.907 39.931 38.000 0.041 0.000 1.332 16 I HN 0.279 nan 8.210 nan 0.000 0.458 17 S N 6.718 122.478 115.700 0.099 0.000 2.543 17 S HA 0.643 5.158 4.470 0.075 0.000 0.273 17 S C -1.111 173.586 174.600 0.162 0.000 1.152 17 S CA -0.727 57.539 58.200 0.110 0.000 0.910 17 S CB 1.392 64.651 63.200 0.098 0.000 1.105 17 S HN 0.588 nan 8.310 nan 0.000 0.465 18 I N 1.557 122.247 120.570 0.200 0.000 2.608 18 I HA 0.896 5.111 4.170 0.075 0.000 0.295 18 I C -0.874 175.494 176.117 0.419 0.000 1.049 18 I CA -0.731 60.766 61.300 0.328 0.000 1.063 18 I CB 2.290 40.503 38.000 0.355 0.000 1.248 18 I HN 0.675 nan 8.210 nan 0.000 0.424 19 S N 3.536 119.460 115.700 0.373 0.000 2.571 19 S HA 0.379 4.894 4.470 0.075 0.000 0.284 19 S C -0.776 173.726 174.600 -0.163 0.000 1.128 19 S CA -0.778 57.503 58.200 0.134 0.000 0.970 19 S CB 1.912 65.134 63.200 0.036 0.000 1.039 19 S HN 0.821 nan 8.310 nan 0.000 0.485 20 Q N 1.727 121.070 119.800 -0.762 0.000 2.337 20 Q HA 0.315 4.700 4.340 0.075 0.000 0.270 20 Q C 0.111 175.752 176.000 -0.598 0.000 1.002 20 Q CA -0.228 54.805 55.803 -1.284 0.000 0.888 20 Q CB 0.591 28.353 28.738 -1.627 0.000 1.222 20 Q HN 0.852 nan 8.270 nan 0.000 0.400 21 L N 2.752 123.671 121.223 -0.508 0.000 2.357 21 L HA 0.114 4.499 4.340 0.075 0.000 0.211 21 L C 0.127 176.811 176.870 -0.309 0.000 1.075 21 L CA 0.526 55.177 54.840 -0.315 0.000 0.830 21 L CB 0.025 41.940 42.059 -0.240 0.000 0.996 21 L HN 0.777 nan 8.230 nan 0.000 0.467 22 N N -2.783 115.687 118.700 -0.383 0.000 3.378 22 N HA 0.060 4.844 4.740 0.075 0.000 0.294 22 N C 0.159 175.545 175.510 -0.207 0.000 1.544 22 N CA -0.620 52.271 53.050 -0.264 0.000 0.872 22 N CB 0.405 38.781 38.487 -0.185 0.000 1.670 22 N HN -0.216 nan 8.380 nan 0.000 0.551 23 K N -0.901 119.463 120.400 -0.060 0.000 2.097 23 K HA -0.210 4.155 4.320 0.075 0.000 0.214 23 K C 0.274 176.946 176.600 0.120 0.000 1.052 23 K CA 2.153 58.472 56.287 0.054 0.000 0.932 23 K CB -0.561 31.993 32.500 0.090 0.000 0.716 23 K HN 0.439 nan 8.250 nan 0.000 0.455 24 N N -0.205 118.495 118.700 0.001 0.000 2.159 24 N HA 0.138 4.923 4.740 0.075 0.000 0.217 24 N C -1.236 174.244 175.510 -0.049 0.000 1.223 24 N CA 0.017 53.080 53.050 0.021 0.000 0.896 24 N CB 1.553 40.059 38.487 0.030 0.000 1.064 24 N HN -0.059 nan 8.380 nan 0.000 0.518 25 V N 1.247 121.076 119.914 -0.141 0.000 2.525 25 V HA 0.455 4.620 4.120 0.075 0.000 0.299 25 V C -1.142 174.901 176.094 -0.086 0.000 1.034 25 V CA -0.770 61.438 62.300 -0.153 0.000 0.863 25 V CB 1.637 33.205 31.823 -0.424 0.000 0.999 25 V HN 0.041 nan 8.190 nan 0.000 0.423 26 W N 2.725 123.947 121.300 -0.132 0.000 2.799 26 W HA 0.768 5.474 4.660 0.075 0.000 0.349 26 W C -0.515 175.980 176.519 -0.040 0.000 1.100 26 W CA -0.841 56.483 57.345 -0.035 0.000 1.174 26 W CB 1.739 31.240 29.460 0.068 0.000 1.427 26 W HN 0.280 nan 8.180 nan 0.000 0.547 27 V N 1.994 122.028 119.914 0.201 0.000 2.427 27 V HA 0.287 4.452 4.120 0.075 0.000 0.286 27 V C -0.243 175.961 176.094 0.184 0.000 1.034 27 V CA -0.838 61.516 62.300 0.090 0.000 0.893 27 V CB 0.643 32.475 31.823 0.015 0.000 0.982 27 V HN 0.587 nan 8.190 nan 0.000 0.452 28 H N 1.119 120.238 119.070 0.082 0.000 2.479 28 H HA 0.835 5.437 4.556 0.077 0.000 0.335 28 H C -0.674 174.678 175.328 0.040 0.000 1.142 28 H CA -0.658 55.431 56.048 0.069 0.000 1.234 28 H CB 1.650 31.437 29.762 0.042 0.000 1.503 28 H HN 0.502 nan 8.280 nan 0.000 0.510 29 T N 3.261 117.936 114.554 0.202 0.000 2.991 29 T HA 0.365 4.759 4.350 0.075 0.000 0.303 29 T C -1.020 173.798 174.700 0.197 0.000 1.015 29 T CA -0.874 61.312 62.100 0.144 0.000 1.007 29 T CB 1.306 70.237 68.868 0.104 0.000 1.034 29 T HN 0.726 nan 8.240 nan 0.000 0.446 30 E N 1.901 122.251 120.200 0.249 0.000 2.266 30 E HA 0.648 5.043 4.350 0.075 0.000 0.268 30 E C -0.906 175.885 176.600 0.319 0.000 0.879 30 E CA -0.745 55.814 56.400 0.265 0.000 0.762 30 E CB 1.773 31.666 29.700 0.322 0.000 1.199 30 E HN 0.432 nan 8.360 nan 0.000 0.422 31 L N 1.297 122.590 121.223 0.117 0.000 2.325 31 L HA 0.829 5.214 4.340 0.075 0.000 0.279 31 L C 0.700 177.349 176.870 -0.367 0.000 1.054 31 L CA -0.553 54.258 54.840 -0.049 0.000 0.804 31 L CB 1.300 43.335 42.059 -0.041 0.000 1.200 31 L HN 0.615 nan 8.230 nan 0.000 0.436 40 P HA 0.685 nan 4.420 nan 0.000 0.281 40 P C -0.535 177.063 177.300 0.496 0.000 1.249 40 P CA -0.126 63.190 63.100 0.360 0.000 0.810 40 P CB 1.755 33.586 31.700 0.217 0.000 1.008 41 S N 1.652 117.534 115.700 0.303 0.000 2.571 41 S HA 0.520 5.035 4.470 0.075 0.000 0.284 41 S C -0.882 173.629 174.600 -0.149 0.000 1.128 41 S CA -0.675 57.455 58.200 -0.117 0.000 0.970 41 S CB 0.192 63.350 63.200 -0.069 0.000 1.039 41 S HN 0.248 nan 8.310 nan 0.000 0.485 42 N N 1.506 120.028 118.700 -0.297 0.000 2.443 42 N HA 0.844 5.629 4.740 0.075 0.000 0.293 42 N C 0.061 175.306 175.510 -0.441 0.000 1.159 42 N CA -0.333 52.549 53.050 -0.281 0.000 0.904 42 N CB 1.738 40.116 38.487 -0.181 0.000 1.214 42 N HN 0.828 nan 8.380 nan 0.000 0.513 43 G N -0.667 107.724 108.800 -0.681 0.000 2.550 43 G HA2 0.555 4.560 3.960 0.075 0.000 0.293 43 G HA3 0.555 4.560 3.960 0.075 0.000 0.293 43 G C -1.690 172.859 174.900 -0.585 0.000 1.402 43 G CA -0.562 44.095 45.100 -0.738 0.000 0.784 43 G HN 0.324 nan 8.290 nan 0.000 0.482 44 L N -0.349 120.735 121.223 -0.230 0.000 2.322 44 L HA 0.747 5.132 4.340 0.075 0.000 0.269 44 L C -0.493 176.457 176.870 0.133 0.000 1.012 44 L CA -1.247 53.573 54.840 -0.033 0.000 0.815 44 L CB 2.264 44.301 42.059 -0.038 0.000 1.295 44 L HN 0.279 nan 8.230 nan 0.000 0.438 45 V N 3.152 123.134 119.914 0.114 0.000 2.444 45 V HA 0.419 4.584 4.120 0.075 0.000 0.294 45 V C -0.261 175.773 176.094 -0.100 0.000 1.022 45 V CA -0.475 61.822 62.300 -0.006 0.000 0.850 45 V CB 1.730 33.525 31.823 -0.046 0.000 0.992 45 V HN 0.453 nan 8.190 nan 0.000 0.426 46 L N 4.014 125.133 121.223 -0.175 0.000 2.298 46 L HA 0.536 4.920 4.340 0.075 0.000 0.284 46 L C -0.050 176.662 176.870 -0.264 0.000 1.013 46 L CA -0.472 54.262 54.840 -0.176 0.000 0.824 46 L CB 1.394 43.377 42.059 -0.128 0.000 1.221 46 L HN 0.518 nan 8.230 nan 0.000 0.418 47 N N 2.779 121.305 118.700 -0.291 0.000 2.439 47 N HA 0.170 4.954 4.740 0.075 0.000 0.243 47 N C -0.239 175.210 175.510 -0.101 0.000 1.088 47 N CA -0.074 52.795 53.050 -0.301 0.000 0.940 47 N CB 0.788 39.057 38.487 -0.362 0.000 1.180 47 N HN 0.729 nan 8.380 nan 0.000 0.505 48 T N -0.930 113.583 114.554 -0.069 0.000 2.938 48 T HA 0.326 4.721 4.350 0.075 0.000 0.285 48 T C 1.233 175.946 174.700 0.022 0.000 1.028 48 T CA -0.501 61.608 62.100 0.015 0.000 1.005 48 T CB 0.824 69.731 68.868 0.064 0.000 1.157 48 T HN 0.254 nan 8.240 nan 0.000 0.550 49 S N -0.448 115.280 115.700 0.048 0.000 2.603 49 S HA 0.121 4.636 4.470 0.075 0.000 0.220 49 S C 0.965 175.590 174.600 0.042 0.000 0.967 49 S CA -0.260 57.966 58.200 0.042 0.000 0.920 49 S CB -0.303 62.923 63.200 0.044 0.000 0.773 49 S HN 0.651 nan 8.310 nan 0.000 0.529 50 K N 1.290 121.722 120.400 0.053 0.000 2.414 50 K HA 0.440 4.805 4.320 0.075 0.000 0.204 50 K C 0.744 177.366 176.600 0.038 0.000 1.026 50 K CA 0.418 56.740 56.287 0.057 0.000 1.108 50 K CB 0.711 33.266 32.500 0.090 0.000 0.855 50 K HN 0.499 nan 8.250 nan 0.000 0.517 51 G N 0.858 109.662 108.800 0.007 0.000 2.347 51 G HA2 -0.042 3.963 3.960 0.075 0.000 0.477 51 G HA3 -0.042 3.963 3.960 0.075 0.000 0.477 51 G C -1.495 173.351 174.900 -0.090 0.000 1.349 51 G CA -1.159 43.923 45.100 -0.030 0.000 1.000 51 G HN 0.023 nan 8.290 nan 0.000 0.605 52 L N -0.199 120.951 121.223 -0.122 0.000 2.326 52 L HA 0.645 5.030 4.340 0.075 0.000 0.278 52 L C 0.296 177.033 176.870 -0.221 0.000 1.092 52 L CA -0.978 53.745 54.840 -0.195 0.000 0.810 52 L CB 1.487 43.428 42.059 -0.196 0.000 1.153 52 L HN 0.400 nan 8.230 nan 0.000 0.439 53 V N 4.213 123.959 119.914 -0.279 0.000 2.487 53 V HA 0.363 4.527 4.120 0.075 0.000 0.298 53 V C -0.306 175.662 176.094 -0.211 0.000 1.028 53 V CA -0.604 61.489 62.300 -0.345 0.000 0.860 53 V CB 1.914 33.338 31.823 -0.665 0.000 0.991 53 V HN 0.351 nan 8.190 nan 0.000 0.427 54 L N 5.413 126.553 121.223 -0.138 0.000 2.275 54 L HA 0.492 4.877 4.340 0.075 0.000 0.288 54 L C 0.060 176.929 176.870 -0.001 0.000 1.046 54 L CA -0.182 54.637 54.840 -0.035 0.000 0.805 54 L CB 1.732 43.771 42.059 -0.033 0.000 1.193 54 L HN 0.416 nan 8.230 nan 0.000 0.426 55 V N 4.092 124.025 119.914 0.031 0.000 2.389 55 V HA 0.287 4.452 4.120 0.075 0.000 0.264 55 V C -0.462 175.664 176.094 0.053 0.000 1.049 55 V CA -0.641 61.679 62.300 0.034 0.000 0.932 55 V CB 0.246 32.078 31.823 0.015 0.000 1.011 55 V HN 0.807 nan 8.190 nan 0.000 0.475 56 D N 2.805 123.232 120.400 0.044 0.000 10.741 56 D HA -0.141 4.544 4.640 0.075 0.000 0.335 56 D C 0.556 176.912 176.300 0.094 0.000 3.086 56 D CA 1.063 55.069 54.000 0.010 0.000 2.694 56 D CB 0.085 40.824 40.800 -0.101 0.000 1.174 56 D HN 0.783 nan 8.370 nan 0.000 0.923 57 S N 0.770 116.458 115.700 -0.020 0.000 3.164 57 S HA 0.677 5.192 4.470 0.075 0.000 0.198 57 S C 0.615 175.175 174.600 -0.067 0.000 1.108 57 S CA 0.430 58.594 58.200 -0.060 0.000 1.501 57 S CB 1.382 64.532 63.200 -0.083 0.000 0.788 57 S HN 0.596 nan 8.310 nan 0.000 0.552 58 S N -1.867 113.772 115.700 -0.102 0.000 2.851 58 S HA 0.446 4.961 4.470 0.075 0.000 0.313 58 S C -0.018 174.520 174.600 -0.104 0.000 1.163 58 S CA -0.681 57.461 58.200 -0.096 0.000 0.850 58 S CB -0.102 63.127 63.200 0.049 0.000 1.245 58 S HN 0.634 nan 8.310 nan 0.000 0.558 59 W N 2.083 123.371 121.300 -0.020 0.000 2.318 59 W HA -0.033 4.671 4.660 0.072 0.000 0.313 59 W C 0.842 177.379 176.519 0.029 0.000 1.221 59 W CA 1.714 59.066 57.345 0.013 0.000 1.266 59 W CB -0.168 29.311 29.460 0.033 0.000 1.150 59 W HN 0.754 nan 8.180 nan 0.000 0.496 60 D N -3.751 116.799 120.400 0.250 0.000 2.752 60 D HA 0.048 4.733 4.640 0.075 0.000 0.313 60 D C 0.397 176.761 176.300 0.107 0.000 1.225 60 D CA -0.549 53.554 54.000 0.171 0.000 0.976 60 D CB 0.082 40.986 40.800 0.174 0.000 1.443 60 D HN -0.291 nan 8.370 nan 0.000 0.515 61 D N -0.475 119.978 120.400 0.089 0.000 2.144 61 D HA -0.139 4.546 4.640 0.075 0.000 0.199 61 D C 1.487 177.812 176.300 0.042 0.000 0.984 61 D CA 0.939 54.972 54.000 0.056 0.000 0.834 61 D CB 0.281 41.114 40.800 0.054 0.000 0.955 61 D HN 0.339 nan 8.370 nan 0.000 0.465 62 K N 0.675 121.106 120.400 0.051 0.000 2.002 62 K HA -0.076 4.289 4.320 0.075 0.000 0.209 62 K C 2.323 178.943 176.600 0.033 0.000 1.048 62 K CA 0.614 56.923 56.287 0.036 0.000 0.930 62 K CB -0.187 32.334 32.500 0.036 0.000 0.714 62 K HN 0.136 nan 8.250 nan 0.000 0.438 63 L N 0.333 121.590 121.223 0.057 0.000 2.217 63 L HA -0.105 4.279 4.340 0.075 0.000 0.211 63 L C 2.320 179.204 176.870 0.024 0.000 1.107 63 L CA 0.882 55.757 54.840 0.058 0.000 0.783 63 L CB -0.265 41.872 42.059 0.129 0.000 0.919 63 L HN 0.207 nan 8.230 nan 0.000 0.442 64 T N -0.463 114.101 114.554 0.017 0.000 2.777 64 T HA -0.155 4.239 4.350 0.075 0.000 0.266 64 T C 1.914 176.590 174.700 -0.040 0.000 1.040 64 T CA 1.117 63.200 62.100 -0.029 0.000 1.141 64 T CB 0.006 68.861 68.868 -0.022 0.000 0.868 64 T HN 0.258 nan 8.240 nan 0.000 0.444 65 K N 1.017 121.406 120.400 -0.019 0.000 2.032 65 K HA -0.126 4.239 4.320 0.075 0.000 0.209 65 K C 2.394 178.977 176.600 -0.028 0.000 1.048 65 K CA 1.437 57.711 56.287 -0.022 0.000 0.927 65 K CB -0.126 32.368 32.500 -0.009 0.000 0.712 65 K HN 0.480 nan 8.250 nan 0.000 0.441 66 E N 0.738 120.926 120.200 -0.021 0.000 2.110 66 E HA -0.199 4.196 4.350 0.075 0.000 0.193 66 E C 2.044 178.620 176.600 -0.040 0.000 0.988 66 E CA 0.790 57.176 56.400 -0.023 0.000 0.804 66 E CB -0.101 29.594 29.700 -0.008 0.000 0.745 66 E HN 0.121 nan 8.360 nan 0.000 0.458 67 L N 1.245 122.432 121.223 -0.060 0.000 1.994 67 L HA -0.153 4.232 4.340 0.075 0.000 0.208 67 L C 2.106 178.911 176.870 -0.109 0.000 1.071 67 L CA 1.540 56.314 54.840 -0.110 0.000 0.745 67 L CB -0.290 41.646 42.059 -0.204 0.000 0.892 67 L HN 0.065 nan 8.230 nan 0.000 0.431 68 I N -0.383 120.129 120.570 -0.097 0.000 2.163 68 I HA -0.313 3.902 4.170 0.075 0.000 0.243 68 I C 2.426 178.509 176.117 -0.057 0.000 1.085 68 I CA 1.670 62.921 61.300 -0.081 0.000 1.347 68 I CB -0.431 37.529 38.000 -0.067 0.000 1.044 68 I HN 0.351 nan 8.210 nan 0.000 0.408 69 E N 0.399 120.570 120.200 -0.049 0.000 2.085 69 E HA -0.289 4.106 4.350 0.075 0.000 0.194 69 E C 2.210 178.782 176.600 -0.047 0.000 0.994 69 E CA 1.637 58.012 56.400 -0.041 0.000 0.801 69 E CB -0.208 29.471 29.700 -0.034 0.000 0.743 69 E HN 0.495 nan 8.360 nan 0.000 0.453 70 M N 1.130 120.699 119.600 -0.052 0.000 2.175 70 M HA -0.140 4.385 4.480 0.075 0.000 0.264 70 M C 2.306 178.562 176.300 -0.074 0.000 1.063 70 M CA 1.495 56.757 55.300 -0.064 0.000 1.119 70 M CB 0.045 32.611 32.600 -0.057 0.000 1.377 70 M HN 0.137 nan 8.290 nan 0.000 0.415 71 V N -1.988 117.904 119.914 -0.036 0.000 2.488 71 V HA -0.118 4.046 4.120 0.075 0.000 0.246 71 V C 1.754 177.897 176.094 0.082 0.000 1.046 71 V CA 1.778 64.115 62.300 0.062 0.000 1.053 71 V CB -1.295 30.565 31.823 0.062 0.000 0.679 71 V HN 0.506 nan 8.190 nan 0.000 0.458 72 E N 0.730 120.935 120.200 0.008 0.000 2.085 72 E HA -0.242 4.153 4.350 0.075 0.000 0.194 72 E C 2.238 178.829 176.600 -0.015 0.000 0.994 72 E CA 1.721 58.124 56.400 0.004 0.000 0.801 72 E CB -0.174 29.515 29.700 -0.017 0.000 0.743 72 E HN 0.691 nan 8.360 nan 0.000 0.453 73 K N 1.307 121.677 120.400 -0.049 0.000 2.025 73 K HA -0.184 4.181 4.320 0.075 0.000 0.207 73 K C 2.178 178.699 176.600 -0.132 0.000 1.049 73 K CA 1.330 57.572 56.287 -0.075 0.000 0.933 73 K CB 0.047 32.500 32.500 -0.077 0.000 0.714 73 K HN -0.124 nan 8.250 nan 0.000 0.438 74 K N -0.410 119.856 120.400 -0.223 0.000 2.026 74 K HA -0.133 4.232 4.320 0.075 0.000 0.208 74 K C 1.574 177.888 176.600 -0.477 0.000 1.048 74 K CA 1.675 57.690 56.287 -0.454 0.000 0.929 74 K CB -0.079 31.945 32.500 -0.793 0.000 0.713 74 K HN 0.096 nan 8.250 nan 0.000 0.439 75 F N 0.825 120.669 119.950 -0.178 0.000 2.754 75 F HA 0.163 4.735 4.527 0.074 0.000 0.297 75 F C 0.240 175.984 175.800 -0.093 0.000 1.122 75 F CA 0.025 57.933 58.000 -0.154 0.000 1.400 75 F CB 0.462 39.346 39.000 -0.193 0.000 1.117 75 F HN 0.049 nan 8.300 nan 0.000 0.587 76 Q N 0.976 120.803 119.800 0.045 0.000 2.470 76 Q HA -0.200 4.185 4.340 0.075 0.000 0.290 76 Q C -0.594 175.425 176.000 0.032 0.000 1.353 76 Q CA 0.764 56.579 55.803 0.019 0.000 0.787 76 Q CB -1.569 27.172 28.738 0.005 0.000 1.158 76 Q HN 0.492 nan 8.270 nan 0.000 0.426 77 K N -0.289 120.132 120.400 0.034 0.000 2.575 77 K HA 0.512 4.877 4.320 0.075 0.000 0.279 77 K C -0.646 175.955 176.600 0.002 0.000 0.969 77 K CA -1.046 55.252 56.287 0.019 0.000 0.868 77 K CB 1.359 33.870 32.500 0.019 0.000 1.457 77 K HN -0.135 nan 8.250 nan 0.000 0.426 78 R N 0.801 121.295 120.500 -0.010 0.000 2.457 78 R HA 0.313 4.698 4.340 0.075 0.000 0.284 78 R C -0.476 175.798 176.300 -0.042 0.000 1.024 78 R CA -0.904 55.184 56.100 -0.021 0.000 1.025 78 R CB 0.699 30.990 30.300 -0.015 0.000 1.063 78 R HN 0.313 nan 8.270 nan 0.000 0.493 79 V N 2.967 122.848 119.914 -0.054 0.000 2.450 79 V HA -0.017 4.148 4.120 0.075 0.000 0.281 79 V C 1.575 177.631 176.094 -0.062 0.000 1.019 79 V CA 0.735 62.988 62.300 -0.078 0.000 1.062 79 V CB 0.365 32.138 31.823 -0.083 0.000 0.979 79 V HN 0.967 nan 8.190 nan 0.000 0.477 80 T N 0.270 114.781 114.554 -0.072 0.000 3.023 80 T HA 0.222 4.617 4.350 0.075 0.000 0.249 80 T C 0.149 174.835 174.700 -0.024 0.000 1.050 80 T CA 0.021 62.102 62.100 -0.032 0.000 1.088 80 T CB 0.248 69.115 68.868 -0.001 0.000 0.946 80 T HN 0.620 nan 8.240 nan 0.000 0.480 81 D N -0.148 120.207 120.400 -0.075 0.000 2.927 81 D HA 0.627 5.312 4.640 0.075 0.000 0.219 81 D C -1.615 174.645 176.300 -0.067 0.000 1.248 81 D CA -0.517 53.462 54.000 -0.036 0.000 0.861 81 D CB 2.821 43.582 40.800 -0.066 0.000 1.677 81 D HN 0.065 nan 8.370 nan 0.000 0.511 82 V N 2.123 122.040 119.914 0.004 0.000 2.735 82 V HA 0.505 4.669 4.120 0.075 0.000 0.310 82 V C -0.425 175.743 176.094 0.123 0.000 1.061 82 V CA -0.805 61.504 62.300 0.014 0.000 0.913 82 V CB 1.996 33.802 31.823 -0.028 0.000 1.005 82 V HN 0.504 nan 8.190 nan 0.000 0.428 83 I N 5.060 125.693 120.570 0.106 0.000 2.330 83 I HA 0.400 4.615 4.170 0.075 0.000 0.289 83 I C -0.743 175.423 176.117 0.082 0.000 1.001 83 I CA -0.449 60.935 61.300 0.139 0.000 1.193 83 I CB 1.420 39.499 38.000 0.132 0.000 1.345 83 I HN 0.342 nan 8.210 nan 0.000 0.461 84 I N 6.040 126.651 120.570 0.068 0.000 2.304 84 I HA 0.113 4.328 4.170 0.075 0.000 0.291 84 I C 1.486 177.628 176.117 0.042 0.000 1.018 84 I CA -0.054 61.263 61.300 0.028 0.000 1.260 84 I CB 1.170 39.161 38.000 -0.014 0.000 1.390 84 I HN 0.620 nan 8.210 nan 0.000 0.475 85 T N 2.201 116.789 114.554 0.057 0.000 3.057 85 T HA 0.099 4.494 4.350 0.075 0.000 0.254 85 T C 0.541 175.300 174.700 0.098 0.000 1.094 85 T CA 0.516 62.671 62.100 0.091 0.000 1.088 85 T CB 0.008 68.962 68.868 0.142 0.000 0.934 85 T HN 0.758 nan 8.240 nan 0.000 0.497 86 H N -2.169 116.838 119.070 -0.106 0.000 2.967 86 H HA 0.604 5.206 4.556 0.076 0.000 0.318 86 H C -0.361 174.880 175.328 -0.145 0.000 1.375 86 H CA -0.481 55.467 56.048 -0.167 0.000 1.132 86 H CB 1.183 30.798 29.762 -0.244 0.000 1.848 86 H HN 0.005 nan 8.280 nan 0.000 0.524 87 A N 0.611 123.383 122.820 -0.081 0.000 2.327 87 A HA 0.091 4.456 4.320 0.075 0.000 0.228 87 A C 0.188 177.730 177.584 -0.069 0.000 1.275 87 A CA -0.200 51.769 52.037 -0.114 0.000 0.875 87 A CB -1.313 17.647 19.000 -0.068 0.000 0.925 87 A HN 0.636 nan 8.150 nan 0.000 0.493 88 H N -1.393 117.640 119.070 -0.062 0.000 2.732 88 H HA 0.307 4.906 4.556 0.073 0.000 0.351 88 H C 1.770 177.033 175.328 -0.108 0.000 1.090 88 H CA -0.222 55.827 56.048 0.003 0.000 1.431 88 H CB 1.211 31.079 29.762 0.177 0.000 1.447 88 H HN 0.360 nan 8.280 nan 0.000 0.582 89 A N 3.055 125.933 122.820 0.096 0.000 1.957 89 A HA -0.356 4.009 4.320 0.075 0.000 0.224 89 A C 1.871 179.447 177.584 -0.013 0.000 1.287 89 A CA 2.392 54.458 52.037 0.048 0.000 0.682 89 A CB -0.606 18.529 19.000 0.225 0.000 0.833 89 A HN 0.951 nan 8.150 nan 0.000 0.482 90 D N -2.237 118.127 120.400 -0.060 0.000 2.392 90 D HA -0.125 4.560 4.640 0.075 0.000 0.228 90 D C 1.268 177.230 176.300 -0.564 0.000 1.003 90 D CA 1.339 55.049 54.000 -0.484 0.000 0.917 90 D CB -0.588 39.514 40.800 -1.162 0.000 0.890 90 D HN 0.803 nan 8.370 nan 0.000 0.532 91 H N -1.024 117.810 119.070 -0.393 0.000 2.926 91 H HA 0.221 4.822 4.556 0.074 0.000 0.249 91 H C 1.133 176.288 175.328 -0.289 0.000 0.963 91 H CA -0.175 55.643 56.048 -0.383 0.000 1.158 91 H CB 1.079 30.499 29.762 -0.569 0.000 1.445 91 H HN 0.039 nan 8.280 nan 0.000 0.452 92 I N 1.082 121.526 120.570 -0.210 0.000 4.057 92 I HA 0.165 4.380 4.170 0.075 0.000 0.334 92 I C 2.192 178.144 176.117 -0.275 0.000 1.308 92 I CA 0.313 61.440 61.300 -0.287 0.000 1.125 92 I CB 0.176 37.890 38.000 -0.477 0.000 1.034 92 I HN 0.114 nan 8.210 nan 0.000 0.401 93 G N 0.337 109.035 108.800 -0.170 0.000 2.442 93 G HA2 -0.200 3.804 3.960 0.075 0.000 0.219 93 G HA3 -0.200 3.804 3.960 0.075 0.000 0.219 93 G C 1.470 176.418 174.900 0.080 0.000 1.141 93 G CA 0.576 45.693 45.100 0.030 0.000 0.763 93 G HN 0.503 nan 8.290 nan 0.000 0.554 94 G N 0.073 108.882 108.800 0.014 0.000 3.383 94 G HA2 0.252 4.257 3.960 0.075 0.000 0.251 94 G HA3 0.252 4.257 3.960 0.075 0.000 0.251 94 G C 1.207 176.115 174.900 0.014 0.000 1.203 94 G CA -0.065 45.050 45.100 0.024 0.000 0.852 94 G HN 0.320 nan 8.290 nan 0.000 0.531 95 I N 0.382 120.965 120.570 0.022 0.000 2.286 95 I HA -0.075 4.140 4.170 0.075 0.000 0.248 95 I C 2.495 178.632 176.117 0.033 0.000 1.115 95 I CA 1.484 62.794 61.300 0.017 0.000 1.392 95 I CB 0.083 38.096 38.000 0.023 0.000 1.065 95 I HN 0.199 nan 8.210 nan 0.000 0.418 96 K N -0.547 119.889 120.400 0.060 0.000 2.097 96 K HA -0.171 4.193 4.320 0.075 0.000 0.206 96 K C 1.928 178.541 176.600 0.021 0.000 1.049 96 K CA 1.896 58.210 56.287 0.045 0.000 0.933 96 K CB -0.194 32.340 32.500 0.056 0.000 0.717 96 K HN 0.352 nan 8.250 nan 0.000 0.442 97 T N 1.989 116.553 114.554 0.017 0.000 2.737 97 T HA -0.095 4.300 4.350 0.075 0.000 0.265 97 T C 1.788 176.482 174.700 -0.010 0.000 1.038 97 T CA 1.456 63.558 62.100 0.003 0.000 1.144 97 T CB -0.139 68.730 68.868 0.001 0.000 0.866 97 T HN 0.161 nan 8.240 nan 0.000 0.434 98 L N 0.536 121.750 121.223 -0.016 0.000 1.994 98 L HA -0.101 4.284 4.340 0.075 0.000 0.208 98 L C 2.643 179.497 176.870 -0.026 0.000 1.071 98 L CA 1.527 56.349 54.840 -0.029 0.000 0.745 98 L CB -0.624 41.410 42.059 -0.042 0.000 0.892 98 L HN 0.176 nan 8.230 nan 0.000 0.431 99 K N 0.186 120.576 120.400 -0.017 0.000 2.148 99 K HA -0.194 4.171 4.320 0.075 0.000 0.204 99 K C 2.011 178.604 176.600 -0.011 0.000 1.050 99 K CA 1.569 57.847 56.287 -0.016 0.000 0.942 99 K CB -0.082 32.414 32.500 -0.007 0.000 0.724 99 K HN 0.512 nan 8.250 nan 0.000 0.446 100 E N 0.905 121.101 120.200 -0.006 0.000 2.299 100 E HA -0.105 4.289 4.350 0.075 0.000 0.193 100 E C 1.492 178.087 176.600 -0.008 0.000 0.998 100 E CA 0.426 56.823 56.400 -0.004 0.000 0.851 100 E CB 0.144 29.844 29.700 0.000 0.000 0.795 100 E HN 0.170 nan 8.360 nan 0.000 0.492 101 R N 0.024 120.517 120.500 -0.012 0.000 2.317 101 R HA 0.137 4.522 4.340 0.075 0.000 0.208 101 R C 0.821 177.111 176.300 -0.015 0.000 0.914 101 R CA 0.490 56.582 56.100 -0.014 0.000 1.060 101 R CB 0.558 30.847 30.300 -0.019 0.000 1.015 101 R HN 0.349 nan 8.270 nan 0.000 0.498 102 G N 1.841 110.631 108.800 -0.017 0.000 2.160 102 G HA2 -0.257 3.748 3.960 0.075 0.000 0.244 102 G HA3 -0.257 3.748 3.960 0.075 0.000 0.244 102 G C 0.064 174.950 174.900 -0.022 0.000 1.022 102 G CA -0.252 44.838 45.100 -0.016 0.000 0.741 102 G HN 0.241 nan 8.290 nan 0.000 0.508 103 I N 1.028 121.578 120.570 -0.033 0.000 2.325 103 I HA 0.205 4.420 4.170 0.075 0.000 0.291 103 I C 0.859 176.931 176.117 -0.074 0.000 1.019 103 I CA -0.509 60.764 61.300 -0.046 0.000 1.302 103 I CB 0.903 38.873 38.000 -0.050 0.000 1.401 103 I HN -0.035 nan 8.210 nan 0.000 0.485 104 K N 5.912 126.258 120.400 -0.091 0.000 2.412 104 K HA 0.349 4.714 4.320 0.075 0.000 0.284 104 K C -0.078 176.320 176.600 -0.337 0.000 1.046 104 K CA -0.184 55.976 56.287 -0.212 0.000 0.999 104 K CB 0.816 33.197 32.500 -0.197 0.000 0.941 104 K HN 0.689 nan 8.250 nan 0.000 0.474 105 A N 5.342 127.975 122.820 -0.311 0.000 2.322 105 A HA 0.216 4.581 4.320 0.075 0.000 0.327 105 A C -0.625 176.810 177.584 -0.248 0.000 1.394 105 A CA -0.816 51.093 52.037 -0.214 0.000 0.921 105 A CB 0.158 19.096 19.000 -0.103 0.000 1.153 105 A HN 0.638 nan 8.150 nan 0.000 0.523 106 H N 1.636 120.726 119.070 0.033 0.000 2.582 106 H HA 0.557 5.158 4.556 0.074 0.000 0.345 106 H C 0.455 175.801 175.328 0.031 0.000 1.104 106 H CA 0.878 56.955 56.048 0.048 0.000 1.390 106 H CB 1.479 31.295 29.762 0.091 0.000 1.461 106 H HN 0.817 nan 8.280 nan 0.000 0.551 107 S N 0.937 116.716 115.700 0.131 0.000 2.611 107 S HA 0.269 4.784 4.470 0.075 0.000 0.268 107 S C -0.147 174.477 174.600 0.039 0.000 1.156 107 S CA -0.807 57.431 58.200 0.063 0.000 0.817 107 S CB 1.184 64.392 63.200 0.013 0.000 1.122 107 S HN 0.672 nan 8.310 nan 0.000 0.466 108 T N -0.724 113.826 114.554 -0.006 0.000 2.766 108 T HA 0.621 5.016 4.350 0.075 0.000 0.295 108 T C 1.712 176.376 174.700 -0.060 0.000 1.024 108 T CA -0.159 61.910 62.100 -0.053 0.000 1.018 108 T CB 0.337 69.115 68.868 -0.150 0.000 1.002 108 T HN 1.496 nan 8.240 nan 0.000 0.532 109 A N 0.663 123.441 122.820 -0.071 0.000 1.933 109 A HA 0.008 4.373 4.320 0.075 0.000 0.218 109 A C 2.156 179.694 177.584 -0.077 0.000 1.175 109 A CA 1.556 53.557 52.037 -0.059 0.000 0.628 109 A CB -0.990 17.977 19.000 -0.055 0.000 0.814 109 A HN 0.827 nan 8.150 nan 0.000 0.444 110 L N -0.513 120.633 121.223 -0.127 0.000 2.093 110 L HA -0.068 4.317 4.340 0.075 0.000 0.208 110 L C 2.417 179.225 176.870 -0.103 0.000 1.085 110 L CA 2.676 57.435 54.840 -0.135 0.000 0.755 110 L CB -0.969 40.958 42.059 -0.220 0.000 0.904 110 L HN 0.334 nan 8.230 nan 0.000 0.435 111 T N -0.133 114.359 114.554 -0.103 0.000 2.746 111 T HA -0.152 4.243 4.350 0.075 0.000 0.267 111 T C 1.890 176.564 174.700 -0.044 0.000 1.039 111 T CA 1.352 63.412 62.100 -0.068 0.000 1.142 111 T CB -0.447 68.388 68.868 -0.055 0.000 0.866 111 T HN 0.533 nan 8.240 nan 0.000 0.444 112 A N 2.001 124.799 122.820 -0.036 0.000 1.873 112 A HA -0.144 4.221 4.320 0.075 0.000 0.215 112 A C 2.235 179.816 177.584 -0.005 0.000 1.186 112 A CA 1.867 53.894 52.037 -0.016 0.000 0.616 112 A CB -0.612 18.381 19.000 -0.012 0.000 0.823 112 A HN 0.756 nan 8.150 nan 0.000 0.442 113 E N 0.197 120.388 120.200 -0.016 0.000 2.110 113 E HA -0.162 4.232 4.350 0.075 0.000 0.193 113 E C 1.862 178.468 176.600 0.010 0.000 0.988 113 E CA 1.246 57.644 56.400 -0.005 0.000 0.804 113 E CB -0.491 29.200 29.700 -0.015 0.000 0.745 113 E HN 0.579 nan 8.360 nan 0.000 0.458 114 L N 0.914 122.137 121.223 0.001 0.000 2.046 114 L HA -0.134 4.251 4.340 0.075 0.000 0.208 114 L C 2.864 179.770 176.870 0.059 0.000 1.077 114 L CA 1.114 55.966 54.840 0.020 0.000 0.747 114 L CB -0.596 41.458 42.059 -0.009 0.000 0.896 114 L HN 0.278 nan 8.230 nan 0.000 0.432 115 A N 0.319 123.166 122.820 0.045 0.000 1.858 115 A HA -0.274 4.091 4.320 0.075 0.000 0.216 115 A C 2.410 180.100 177.584 0.176 0.000 1.190 115 A CA 2.116 54.214 52.037 0.103 0.000 0.617 115 A CB -0.521 18.500 19.000 0.035 0.000 0.827 115 A HN 0.337 nan 8.150 nan 0.000 0.443 116 K N -0.029 120.431 120.400 0.099 0.000 2.032 116 K HA -0.224 4.140 4.320 0.075 0.000 0.209 116 K C 2.176 178.821 176.600 0.074 0.000 1.048 116 K CA 1.969 58.305 56.287 0.081 0.000 0.927 116 K CB -0.219 32.307 32.500 0.044 0.000 0.712 116 K HN 0.451 nan 8.250 nan 0.000 0.441 117 K N 0.159 120.599 120.400 0.068 0.000 2.209 117 K HA -0.104 4.261 4.320 0.075 0.000 0.204 117 K C 0.793 177.437 176.600 0.073 0.000 1.048 117 K CA 1.361 57.681 56.287 0.056 0.000 0.940 117 K CB 0.053 32.581 32.500 0.045 0.000 0.729 117 K HN 0.190 nan 8.250 nan 0.000 0.451 118 N N -0.071 118.706 118.700 0.129 0.000 2.314 118 N HA 0.049 4.834 4.740 0.075 0.000 0.200 118 N C 0.492 176.031 175.510 0.047 0.000 1.135 118 N CA 0.895 54.038 53.050 0.155 0.000 0.835 118 N CB 1.104 39.768 38.487 0.294 0.000 0.989 118 N HN 0.456 nan 8.380 nan 0.000 0.478 119 G N 0.116 108.926 108.800 0.016 0.000 2.157 119 G HA2 -0.287 3.718 3.960 0.075 0.000 0.248 119 G HA3 -0.287 3.718 3.960 0.075 0.000 0.248 119 G C -0.264 174.529 174.900 -0.177 0.000 0.979 119 G CA -0.113 44.925 45.100 -0.103 0.000 0.650 119 G HN 0.332 nan 8.290 nan 0.000 0.529 120 Y N 0.806 121.118 120.300 0.020 0.000 2.326 120 Y HA 0.534 5.129 4.550 0.075 0.000 0.324 120 Y C 1.194 177.099 175.900 0.009 0.000 1.291 120 Y CA -0.546 57.565 58.100 0.017 0.000 1.348 120 Y CB 0.590 39.063 38.460 0.021 0.000 1.294 120 Y HN 0.216 nan 8.280 nan 0.000 0.525 121 E N 0.987 121.307 120.200 0.200 0.000 2.398 121 E HA 0.041 4.436 4.350 0.075 0.000 0.263 121 E C -0.891 175.767 176.600 0.097 0.000 1.046 121 E CA -0.165 56.300 56.400 0.107 0.000 0.908 121 E CB 0.444 30.189 29.700 0.075 0.000 0.963 121 E HN 0.500 nan 8.360 nan 0.000 0.431 122 E N 3.367 123.599 120.200 0.053 0.000 2.227 122 E HA 0.160 4.554 4.350 0.075 0.000 0.282 122 E C -2.036 174.567 176.600 0.006 0.000 1.015 122 E CA -1.921 54.497 56.400 0.031 0.000 0.823 122 E CB 0.919 30.632 29.700 0.022 0.000 1.081 122 E HN 0.294 nan 8.360 nan 0.000 0.396 123 P HA 0.032 nan 4.420 nan 0.000 0.293 123 P C 0.585 177.871 177.300 -0.023 0.000 1.298 123 P CA -0.227 62.855 63.100 -0.029 0.000 0.757 123 P CB 0.799 32.480 31.700 -0.031 0.000 1.262 124 L N -1.643 119.560 121.223 -0.034 0.000 2.291 124 L HA 0.051 4.436 4.340 0.075 0.000 0.214 124 L C 1.626 178.502 176.870 0.011 0.000 1.120 124 L CA 1.208 56.038 54.840 -0.016 0.000 0.799 124 L CB -1.218 40.825 42.059 -0.026 0.000 0.925 124 L HN 0.704 nan 8.230 nan 0.000 0.446 125 G N 0.957 109.766 108.800 0.015 0.000 2.225 125 G HA2 -0.309 3.695 3.960 0.075 0.000 0.267 125 G HA3 -0.309 3.695 3.960 0.075 0.000 0.267 125 G C 0.468 175.383 174.900 0.026 0.000 1.024 125 G CA 0.710 45.816 45.100 0.009 0.000 0.784 125 G HN 0.610 nan 8.290 nan 0.000 0.507 126 D N -0.754 119.684 120.400 0.063 0.000 2.346 126 D HA 0.065 4.750 4.640 0.075 0.000 0.206 126 D C 1.377 177.719 176.300 0.070 0.000 1.001 126 D CA -0.029 54.019 54.000 0.079 0.000 0.871 126 D CB -0.066 40.819 40.800 0.140 0.000 0.943 126 D HN 0.498 nan 8.370 nan 0.000 0.518 127 L N 1.378 122.644 121.223 0.072 0.000 2.349 127 L HA 0.175 4.560 4.340 0.075 0.000 0.275 127 L C 0.895 177.786 176.870 0.035 0.000 1.115 127 L CA -0.492 54.386 54.840 0.063 0.000 0.820 127 L CB 0.838 42.946 42.059 0.081 0.000 1.135 127 L HN -0.147 nan 8.230 nan 0.000 0.445 128 Q N 1.187 121.018 119.800 0.051 0.000 2.270 128 Q HA 0.275 4.660 4.340 0.075 0.000 0.167 128 Q C 1.262 177.316 176.000 0.089 0.000 1.023 128 Q CA -0.394 55.437 55.803 0.047 0.000 1.070 128 Q CB 0.212 28.982 28.738 0.053 0.000 1.504 128 Q HN 0.591 nan 8.270 nan 0.000 0.536 129 T N -0.160 114.464 114.554 0.117 0.000 2.708 129 T HA -0.011 4.384 4.350 0.075 0.000 0.266 129 T C 0.559 175.445 174.700 0.310 0.000 1.037 129 T CA 0.952 63.183 62.100 0.220 0.000 1.146 129 T CB 0.083 69.077 68.868 0.209 0.000 0.865 129 T HN 0.200 nan 8.240 nan 0.000 0.435 130 V N 1.716 121.768 119.914 0.229 0.000 2.444 130 V HA 0.488 4.653 4.120 0.075 0.000 0.294 130 V C -0.435 175.741 176.094 0.138 0.000 1.022 130 V CA -0.660 61.769 62.300 0.214 0.000 0.850 130 V CB 1.851 33.747 31.823 0.122 0.000 0.992 130 V HN 0.195 nan 8.190 nan 0.000 0.426 131 T N 4.078 118.717 114.554 0.142 0.000 2.886 131 T HA 0.461 4.856 4.350 0.075 0.000 0.292 131 T C -0.656 174.087 174.700 0.072 0.000 1.012 131 T CA -0.626 61.524 62.100 0.084 0.000 0.982 131 T CB 1.448 70.356 68.868 0.067 0.000 1.018 131 T HN 0.635 nan 8.240 nan 0.000 0.451 132 N N 2.082 120.798 118.700 0.027 0.000 2.479 132 N HA 0.610 5.394 4.740 0.075 0.000 0.261 132 N C -1.091 174.374 175.510 -0.075 0.000 0.979 132 N CA -0.452 52.602 53.050 0.006 0.000 0.930 132 N CB 1.021 39.518 38.487 0.016 0.000 1.172 132 N HN 0.407 nan 8.380 nan 0.000 0.499 133 L N 1.270 122.414 121.223 -0.133 0.000 2.322 133 L HA 0.606 4.990 4.340 0.075 0.000 0.269 133 L C -0.095 176.532 176.870 -0.405 0.000 1.012 133 L CA -0.913 53.717 54.840 -0.350 0.000 0.815 133 L CB 1.764 43.556 42.059 -0.445 0.000 1.295 133 L HN 0.315 nan 8.230 nan 0.000 0.438 134 K N 1.330 121.371 120.400 -0.598 0.000 2.471 134 K HA 0.586 4.951 4.320 0.075 0.000 0.252 134 K C -1.865 174.400 176.600 -0.558 0.000 0.938 134 K CA -0.362 55.682 56.287 -0.404 0.000 0.796 134 K CB 1.288 33.671 32.500 -0.195 0.000 1.161 134 K HN 0.306 nan 8.250 nan 0.000 0.425 135 F N 3.653 123.599 119.950 -0.008 0.000 2.500 135 F HA 0.388 4.959 4.527 0.074 0.000 0.349 135 F C 1.039 176.840 175.800 0.001 0.000 1.127 135 F CA 0.016 58.014 58.000 -0.004 0.000 0.998 135 F CB 1.568 40.564 39.000 -0.006 0.000 1.237 135 F HN 0.886 nan 8.300 nan 0.000 0.439 136 G N 3.531 112.415 108.800 0.140 0.000 2.634 136 G HA2 -0.480 3.524 3.960 0.075 0.000 0.318 136 G HA3 -0.480 3.524 3.960 0.075 0.000 0.318 136 G C 1.237 176.172 174.900 0.059 0.000 1.207 136 G CA 0.921 46.071 45.100 0.083 0.000 0.987 136 G HN 0.675 nan 8.290 nan 0.000 0.547 137 N N 0.301 119.038 118.700 0.063 0.000 2.354 137 N HA 0.155 4.940 4.740 0.075 0.000 0.179 137 N C 1.379 176.920 175.510 0.052 0.000 1.021 137 N CA 1.597 54.675 53.050 0.046 0.000 0.887 137 N CB -0.206 38.309 38.487 0.047 0.000 0.974 137 N HN 0.659 nan 8.380 nan 0.000 0.437 138 M N 1.055 120.715 119.600 0.102 0.000 2.146 138 M HA 0.223 4.748 4.480 0.075 0.000 0.352 138 M C -0.734 175.634 176.300 0.113 0.000 1.343 138 M CA -0.079 55.304 55.300 0.138 0.000 1.115 138 M CB 0.552 33.267 32.600 0.192 0.000 1.657 138 M HN -0.121 nan 8.290 nan 0.000 0.471 139 K N 3.312 123.748 120.400 0.060 0.000 2.159 139 K HA 0.719 5.083 4.320 0.075 0.000 0.266 139 K C -1.547 175.086 176.600 0.055 0.000 0.975 139 K CA -0.529 55.769 56.287 0.018 0.000 0.865 139 K CB 1.427 33.916 32.500 -0.018 0.000 1.087 139 K HN 0.550 nan 8.250 nan 0.000 0.446 140 V N 2.555 122.510 119.914 0.069 0.000 2.623 140 V HA 0.278 4.443 4.120 0.075 0.000 0.304 140 V C -0.780 175.386 176.094 0.121 0.000 1.054 140 V CA -0.879 61.492 62.300 0.118 0.000 0.882 140 V CB 1.636 33.600 31.823 0.235 0.000 1.002 140 V HN 0.758 nan 8.190 nan 0.000 0.424 141 E N 2.793 123.106 120.200 0.189 0.000 2.166 141 E HA 0.633 5.028 4.350 0.075 0.000 0.275 141 E C -0.401 176.365 176.600 0.275 0.000 0.941 141 E CA -0.442 56.105 56.400 0.246 0.000 0.784 141 E CB 1.673 31.594 29.700 0.369 0.000 1.115 141 E HN 0.845 nan 8.360 nan 0.000 0.399 142 T N 1.262 115.963 114.554 0.244 0.000 2.859 142 T HA 0.552 4.947 4.350 0.075 0.000 0.281 142 T C -0.775 174.153 174.700 0.380 0.000 1.005 142 T CA -0.755 61.511 62.100 0.275 0.000 1.025 142 T CB 0.898 69.884 68.868 0.197 0.000 0.977 142 T HN 0.322 nan 8.240 nan 0.000 0.458 143 F N 3.571 123.640 119.950 0.198 0.000 2.579 143 F HA 0.469 5.040 4.527 0.072 0.000 0.325 143 F C -1.796 174.116 175.800 0.187 0.000 1.162 143 F CA -2.449 55.663 58.000 0.185 0.000 0.946 143 F CB 1.413 40.544 39.000 0.218 0.000 1.211 143 F HN 0.780 nan 8.300 nan 0.000 0.447 144 Y N 9.662 129.811 120.300 -0.253 0.000 2.477 144 Y HA 0.454 5.050 4.550 0.077 0.000 0.349 144 Y C -1.913 173.393 175.900 -0.990 0.000 0.977 144 Y CA -2.795 55.027 58.100 -0.462 0.000 1.214 144 Y CB 0.962 39.300 38.460 -0.204 0.000 1.124 144 Y HN 0.411 nan 8.280 nan 0.000 0.521 145 P HA 0.268 nan 4.420 nan 0.000 0.255 145 P C 0.146 176.864 177.300 -0.970 0.000 1.248 145 P CA 1.016 63.310 63.100 -1.344 0.000 0.807 145 P CB 0.517 31.730 31.700 -0.811 0.000 1.150 146 G N 0.119 108.027 108.800 -1.486 0.000 2.408 146 G HA2 -0.100 3.905 3.960 0.075 0.000 0.682 146 G HA3 -0.100 3.905 3.960 0.075 0.000 0.682 146 G C -1.293 173.226 174.900 -0.634 0.000 1.303 146 G CA -1.014 43.519 45.100 -0.944 0.000 0.966 146 G HN 0.092 nan 8.290 nan 0.000 0.560 147 K N -0.053 120.132 120.400 -0.359 0.000 2.202 147 K HA 0.614 4.979 4.320 0.075 0.000 0.264 147 K C 1.016 177.473 176.600 -0.238 0.000 1.010 147 K CA 0.371 56.480 56.287 -0.297 0.000 0.940 147 K CB 1.406 33.583 32.500 -0.538 0.000 0.983 147 K HN 1.187 nan 8.250 nan 0.000 0.475 148 G N 0.059 108.660 108.800 -0.332 0.000 3.403 148 G HA2 -0.131 3.874 3.960 0.075 0.000 0.156 148 G HA3 -0.131 3.874 3.960 0.075 0.000 0.156 148 G C 0.493 174.680 174.900 -1.188 0.000 1.210 148 G CA -0.069 44.539 45.100 -0.820 0.000 1.452 148 G HN 0.738 nan 8.290 nan 0.000 0.720 149 H N 1.172 119.157 119.070 -1.808 0.000 2.357 149 H HA 0.196 4.796 4.556 0.073 0.000 0.301 149 H C 1.312 176.264 175.328 -0.625 0.000 1.082 149 H CA 2.594 57.822 56.048 -1.365 0.000 1.342 149 H CB -0.032 29.137 29.762 -0.988 0.000 1.389 149 H HN 0.586 nan 8.280 nan 0.000 0.511 150 T N -2.563 111.610 114.554 -0.635 0.000 2.864 150 T HA 0.163 4.558 4.350 0.075 0.000 0.289 150 T C 0.984 175.600 174.700 -0.139 0.000 1.082 150 T CA -0.328 61.513 62.100 -0.432 0.000 1.009 150 T CB 1.720 70.228 68.868 -0.600 0.000 1.234 150 T HN 0.505 nan 8.240 nan 0.000 0.526 151 E N 0.502 120.724 120.200 0.036 0.000 2.268 151 E HA -0.157 4.238 4.350 0.075 0.000 0.195 151 E C 0.940 177.501 176.600 -0.064 0.000 0.995 151 E CA 1.482 57.819 56.400 -0.105 0.000 0.836 151 E CB -0.217 29.417 29.700 -0.111 0.000 0.763 151 E HN 0.746 nan 8.360 nan 0.000 0.491 152 D N 1.445 121.801 120.400 -0.074 0.000 2.417 152 D HA -0.113 4.572 4.640 0.075 0.000 0.207 152 D C 0.035 176.356 176.300 0.035 0.000 1.075 152 D CA -0.294 53.660 54.000 -0.076 0.000 0.851 152 D CB -0.898 39.833 40.800 -0.116 0.000 0.976 152 D HN 0.356 nan 8.370 nan 0.000 0.505 153 N N 1.862 120.563 118.700 0.002 0.000 2.217 153 N HA -0.044 4.741 4.740 0.075 0.000 0.268 153 N C 0.422 175.995 175.510 0.106 0.000 1.290 153 N CA 0.111 53.163 53.050 0.003 0.000 0.831 153 N CB 0.484 38.862 38.487 -0.183 0.000 1.057 153 N HN 0.348 nan 8.380 nan 0.000 0.481 154 I N -1.497 119.140 120.570 0.112 0.000 2.846 154 I HA 0.638 4.853 4.170 0.075 0.000 0.307 154 I C -0.051 176.135 176.117 0.115 0.000 1.053 154 I CA -1.402 59.974 61.300 0.127 0.000 1.050 154 I CB 1.881 39.977 38.000 0.159 0.000 1.239 154 I HN 0.391 nan 8.210 nan 0.000 0.439 155 V N 2.290 122.294 119.914 0.150 0.000 2.850 155 V HA 0.783 4.948 4.120 0.075 0.000 0.315 155 V C -0.273 175.972 176.094 0.253 0.000 1.064 155 V CA -0.649 61.776 62.300 0.207 0.000 0.979 155 V CB 1.562 33.542 31.823 0.263 0.000 1.039 155 V HN 0.645 nan 8.190 nan 0.000 0.452 156 V N 2.412 122.455 119.914 0.215 0.000 2.604 156 V HA 0.479 4.643 4.120 0.075 0.000 0.305 156 V C -0.776 175.448 176.094 0.216 0.000 1.043 156 V CA -0.404 62.023 62.300 0.211 0.000 0.888 156 V CB 1.808 33.718 31.823 0.144 0.000 0.995 156 V HN 1.085 nan 8.190 nan 0.000 0.429 157 W N 6.040 127.306 121.300 -0.057 0.000 2.587 157 W HA 0.647 5.350 4.660 0.073 0.000 0.324 157 W C -1.851 174.619 176.519 -0.082 0.000 1.040 157 W CA -0.983 56.225 57.345 -0.228 0.000 1.222 157 W CB 1.803 30.959 29.460 -0.507 0.000 1.381 157 W HN 0.452 nan 8.180 nan 0.000 0.483 158 L N 9.025 129.876 121.223 -0.621 0.000 2.297 158 L HA 0.234 4.619 4.340 0.075 0.000 0.277 158 L C -1.283 175.062 176.870 -0.874 0.000 1.040 158 L CA -1.659 52.908 54.840 -0.454 0.000 0.867 158 L CB 1.310 43.280 42.059 -0.147 0.000 1.244 158 L HN 0.260 nan 8.230 nan 0.000 0.433 159 P HA -0.109 nan 4.420 nan 0.000 0.229 159 P C 0.869 177.955 177.300 -0.357 0.000 1.160 159 P CA 0.890 63.644 63.100 -0.577 0.000 0.777 159 P CB 0.425 32.112 31.700 -0.022 0.000 0.814 160 Q N -1.814 117.749 119.800 -0.395 0.000 2.432 160 Q HA -0.027 4.358 4.340 0.075 0.000 0.205 160 Q C 0.806 176.345 176.000 -0.767 0.000 0.945 160 Q CA 0.968 56.445 55.803 -0.543 0.000 0.924 160 Q CB -0.194 28.133 28.738 -0.684 0.000 1.016 160 Q HN 0.397 nan 8.270 nan 0.000 0.503 161 Y N -0.759 119.356 120.300 -0.308 0.000 2.500 161 Y HA 0.249 4.843 4.550 0.074 0.000 0.246 161 Y C -0.074 175.625 175.900 -0.335 0.000 1.146 161 Y CA -0.681 57.258 58.100 -0.268 0.000 1.230 161 Y CB 0.220 38.538 38.460 -0.237 0.000 1.214 161 Y HN 0.025 nan 8.280 nan 0.000 0.526 162 N N 1.341 119.762 118.700 -0.465 0.000 2.708 162 N HA -0.224 4.561 4.740 0.075 0.000 0.251 162 N C -0.763 174.404 175.510 -0.572 0.000 1.017 162 N CA 0.311 52.954 53.050 -0.679 0.000 0.742 162 N CB -1.053 37.431 38.487 -0.005 0.000 0.943 162 N HN 0.310 nan 8.380 nan 0.000 0.539 163 I N 1.199 121.375 120.570 -0.657 0.000 2.359 163 I HA 0.276 4.491 4.170 0.075 0.000 0.294 163 I C -0.123 175.880 176.117 -0.190 0.000 0.987 163 I CA -0.703 60.434 61.300 -0.271 0.000 1.225 163 I CB 1.441 39.337 38.000 -0.173 0.000 1.366 163 I HN -0.004 nan 8.210 nan 0.000 0.466 164 L N 8.224 129.514 121.223 0.111 0.000 2.305 164 L HA 0.448 4.833 4.340 0.075 0.000 0.284 164 L C -0.566 176.375 176.870 0.119 0.000 1.013 164 L CA -0.425 54.549 54.840 0.223 0.000 0.819 164 L CB 1.651 43.889 42.059 0.298 0.000 1.227 164 L HN 0.263 nan 8.230 nan 0.000 0.417 165 V N 5.879 125.855 119.914 0.103 0.000 2.353 165 V HA 0.313 4.478 4.120 0.075 0.000 0.264 165 V C 1.269 177.432 176.094 0.115 0.000 1.049 165 V CA 0.277 62.624 62.300 0.079 0.000 0.896 165 V CB 0.499 32.355 31.823 0.054 0.000 1.025 165 V HN 0.968 nan 8.190 nan 0.000 0.475 166 G N 3.058 111.927 108.800 0.114 0.000 2.623 166 G HA2 0.390 4.395 3.960 0.075 0.000 0.214 166 G HA3 0.390 4.395 3.960 0.075 0.000 0.214 166 G C 0.965 175.931 174.900 0.110 0.000 1.138 166 G CA 0.602 45.781 45.100 0.132 0.000 0.794 166 G HN 1.233 nan 8.290 nan 0.000 0.535 167 G N 0.803 109.660 108.800 0.096 0.000 2.578 167 G HA2 -0.331 3.673 3.960 0.075 0.000 0.275 167 G HA3 -0.331 3.673 3.960 0.075 0.000 0.275 167 G C 0.664 175.607 174.900 0.073 0.000 1.271 167 G CA 0.348 45.511 45.100 0.106 0.000 0.941 167 G HN 0.171 nan 8.290 nan 0.000 0.564 168 D N -0.223 120.175 120.400 -0.002 0.000 2.309 168 D HA -0.051 4.634 4.640 0.075 0.000 0.212 168 D C 2.542 178.740 176.300 -0.169 0.000 0.968 168 D CA 1.101 54.953 54.000 -0.247 0.000 0.882 168 D CB -0.041 40.290 40.800 -0.782 0.000 0.918 168 D HN 0.305 nan 8.370 nan 0.000 0.503 169 L N 0.446 121.630 121.223 -0.065 0.000 2.189 169 L HA -0.125 4.260 4.340 0.075 0.000 0.214 169 L C 0.425 177.565 176.870 0.449 0.000 1.097 169 L CA 1.098 56.006 54.840 0.114 0.000 0.764 169 L CB 0.231 42.309 42.059 0.031 0.000 0.900 169 L HN -0.238 nan 8.230 nan 0.000 0.436 170 V N 0.960 121.034 119.914 0.267 0.000 2.409 170 V HA 0.347 4.512 4.120 0.075 0.000 0.291 170 V C -0.213 176.009 176.094 0.215 0.000 1.020 170 V CA -1.091 61.351 62.300 0.237 0.000 0.848 170 V CB 1.451 33.383 31.823 0.181 0.000 0.990 170 V HN -0.057 nan 8.190 nan 0.000 0.430 171 K N 2.980 123.504 120.400 0.205 0.000 2.211 171 K HA 0.416 4.781 4.320 0.075 0.000 0.275 171 K C 0.518 177.270 176.600 0.253 0.000 1.024 171 K CA -0.101 56.309 56.287 0.206 0.000 0.887 171 K CB 1.812 34.382 32.500 0.117 0.000 1.084 171 K HN 0.882 nan 8.250 nan 0.000 0.463 172 S N 1.393 117.214 115.700 0.202 0.000 2.569 172 S HA -0.032 4.483 4.470 0.075 0.000 0.274 172 S C 1.238 175.897 174.600 0.099 0.000 1.353 172 S CA 0.058 58.341 58.200 0.138 0.000 1.023 172 S CB 0.385 63.652 63.200 0.113 0.000 0.876 172 S HN 0.547 nan 8.310 nan 0.000 0.540 173 T N 2.106 116.607 114.554 -0.088 0.000 2.721 173 T HA -0.170 4.225 4.350 0.075 0.000 0.268 173 T C 2.031 176.610 174.700 -0.200 0.000 1.038 173 T CA 2.064 63.951 62.100 -0.354 0.000 1.145 173 T CB -0.875 67.864 68.868 -0.216 0.000 0.858 173 T HN 0.921 nan 8.240 nan 0.000 0.459 174 S N 1.137 116.824 115.700 -0.022 0.000 2.489 174 S HA 0.376 4.891 4.470 0.075 0.000 0.228 174 S C 1.137 175.795 174.600 0.097 0.000 0.995 174 S CA 0.093 58.313 58.200 0.033 0.000 0.934 174 S CB -0.201 63.023 63.200 0.039 0.000 0.771 174 S HN 0.559 nan 8.310 nan 0.000 0.522 175 A N 2.091 125.010 122.820 0.165 0.000 2.484 175 A HA 0.393 4.758 4.320 0.075 0.000 0.268 175 A C 1.018 178.737 177.584 0.224 0.000 1.114 175 A CA -0.463 51.681 52.037 0.179 0.000 0.780 175 A CB 0.236 19.341 19.000 0.175 0.000 1.061 175 A HN 0.139 nan 8.150 nan 0.000 0.505 176 K N 1.389 121.858 120.400 0.115 0.000 2.367 176 K HA 0.121 4.486 4.320 0.075 0.000 0.194 176 K C -0.294 176.313 176.600 0.013 0.000 1.027 176 K CA 0.907 57.244 56.287 0.083 0.000 1.075 176 K CB 0.038 32.574 32.500 0.060 0.000 0.845 176 K HN 0.978 nan 8.250 nan 0.000 0.529 177 D N -2.695 117.702 120.400 -0.004 0.000 2.759 177 D HA 0.153 4.838 4.640 0.075 0.000 0.321 177 D C 0.486 176.762 176.300 -0.040 0.000 1.267 177 D CA -0.759 53.217 54.000 -0.040 0.000 0.933 177 D CB 0.268 41.061 40.800 -0.012 0.000 1.431 177 D HN -0.207 nan 8.370 nan 0.000 0.504 178 L N 0.009 121.210 121.223 -0.037 0.000 2.554 178 L HA 0.376 4.761 4.340 0.075 0.000 0.226 178 L C 1.517 178.488 176.870 0.169 0.000 1.137 178 L CA 0.730 55.572 54.840 0.004 0.000 0.863 178 L CB -1.039 40.987 42.059 -0.055 0.000 0.985 178 L HN 0.836 nan 8.230 nan 0.000 0.451 179 G N 0.839 109.708 108.800 0.115 0.000 2.528 179 G HA2 -0.381 3.624 3.960 0.075 0.000 0.262 179 G HA3 -0.381 3.624 3.960 0.075 0.000 0.262 179 G C 0.029 175.019 174.900 0.150 0.000 1.200 179 G CA 0.061 45.237 45.100 0.127 0.000 0.951 179 G HN 0.357 nan 8.290 nan 0.000 0.566 180 N N 1.103 119.911 118.700 0.179 0.000 2.400 180 N HA 0.270 5.055 4.740 0.075 0.000 0.278 180 N C 1.400 176.995 175.510 0.142 0.000 1.247 180 N CA 0.864 54.002 53.050 0.146 0.000 0.970 180 N CB 0.610 39.174 38.487 0.128 0.000 1.312 180 N HN 1.440 nan 8.380 nan 0.000 0.488 181 V N 1.462 121.438 119.914 0.105 0.000 3.514 181 V HA 0.341 4.506 4.120 0.075 0.000 0.301 181 V C 1.717 177.799 176.094 -0.020 0.000 1.346 181 V CA 0.521 62.866 62.300 0.075 0.000 1.156 181 V CB -0.606 31.287 31.823 0.117 0.000 1.029 181 V HN 0.479 nan 8.190 nan 0.000 0.428 182 A N 0.918 123.728 122.820 -0.017 0.000 1.940 182 A HA -0.173 4.192 4.320 0.075 0.000 0.219 182 A C 1.648 179.183 177.584 -0.080 0.000 1.176 182 A CA 2.181 54.197 52.037 -0.034 0.000 0.631 182 A CB -0.393 18.604 19.000 -0.005 0.000 0.814 182 A HN 0.601 nan 8.150 nan 0.000 0.446 183 D N -0.988 119.354 120.400 -0.098 0.000 2.462 183 D HA 0.456 5.141 4.640 0.075 0.000 0.221 183 D C 0.277 176.375 176.300 -0.336 0.000 1.173 183 D CA 0.574 54.471 54.000 -0.171 0.000 0.831 183 D CB 0.321 41.087 40.800 -0.056 0.000 1.001 183 D HN 0.419 nan 8.370 nan 0.000 0.499 184 A N 0.155 122.766 122.820 -0.347 0.000 2.269 184 A HA 0.594 4.959 4.320 0.075 0.000 0.319 184 A C -1.102 176.196 177.584 -0.477 0.000 1.110 184 A CA -0.457 51.399 52.037 -0.302 0.000 0.847 184 A CB 0.736 19.715 19.000 -0.035 0.000 1.161 184 A HN 0.066 nan 8.150 nan 0.000 0.497 185 Y N 1.315 121.601 120.300 -0.023 0.000 2.805 185 Y HA 0.322 4.915 4.550 0.072 0.000 0.339 185 Y C 1.219 177.221 175.900 0.170 0.000 1.012 185 Y CA -0.538 57.584 58.100 0.037 0.000 1.262 185 Y CB 1.322 39.771 38.460 -0.019 0.000 1.100 185 Y HN 0.487 nan 8.280 nan 0.000 0.559 186 V N -1.270 118.796 119.914 0.253 0.000 2.809 186 V HA -0.143 4.022 4.120 0.075 0.000 0.256 186 V C 1.609 177.826 176.094 0.204 0.000 1.080 186 V CA 1.986 64.463 62.300 0.294 0.000 1.102 186 V CB -0.053 31.867 31.823 0.162 0.000 0.705 186 V HN 0.599 nan 8.190 nan 0.000 0.475 187 N N 1.087 119.888 118.700 0.169 0.000 2.270 187 N HA -0.077 4.707 4.740 0.075 0.000 0.181 187 N C 1.833 177.425 175.510 0.137 0.000 1.016 187 N CA 1.662 54.787 53.050 0.125 0.000 0.870 187 N CB -0.129 38.416 38.487 0.096 0.000 0.979 187 N HN 0.704 nan 8.380 nan 0.000 0.431 188 E N -1.626 118.684 120.200 0.183 0.000 2.340 188 E HA -0.057 4.338 4.350 0.075 0.000 0.194 188 E C 1.029 177.730 176.600 0.167 0.000 0.996 188 E CA -0.204 56.266 56.400 0.117 0.000 0.869 188 E CB -0.029 29.697 29.700 0.043 0.000 0.835 188 E HN 0.389 nan 8.360 nan 0.000 0.493 189 W N 2.001 123.313 121.300 0.021 0.000 2.338 189 W HA -0.170 4.562 4.660 0.119 0.000 0.304 189 W C 1.963 178.472 176.519 -0.015 0.000 1.212 189 W CA 1.498 58.846 57.345 0.005 0.000 1.264 189 W CB -0.505 28.974 29.460 0.031 0.000 1.142 189 W HN -0.025 nan 8.180 nan 0.000 0.512 190 S N -0.208 115.615 115.700 0.205 0.000 2.356 190 S HA -0.198 4.316 4.470 0.075 0.000 0.223 190 S C 1.776 176.419 174.600 0.072 0.000 1.032 190 S CA 2.321 60.567 58.200 0.077 0.000 1.005 190 S CB -0.825 62.386 63.200 0.018 0.000 0.867 190 S HN 0.249 nan 8.310 nan 0.000 0.449 191 T N 2.069 116.658 114.554 0.058 0.000 2.720 191 T HA -0.084 4.311 4.350 0.075 0.000 0.268 191 T C 2.145 176.847 174.700 0.004 0.000 1.037 191 T CA 1.576 63.688 62.100 0.021 0.000 1.144 191 T CB -0.408 68.462 68.868 0.002 0.000 0.864 191 T HN 0.333 nan 8.240 nan 0.000 0.444 192 S N 0.960 116.662 115.700 0.003 0.000 2.355 192 S HA 0.033 4.547 4.470 0.075 0.000 0.222 192 S C 2.052 176.659 174.600 0.011 0.000 1.031 192 S CA 0.768 58.927 58.200 -0.068 0.000 0.993 192 S CB -0.414 62.713 63.200 -0.122 0.000 0.859 192 S HN 0.385 nan 8.310 nan 0.000 0.453 193 I N 1.855 122.498 120.570 0.122 0.000 2.151 193 I HA -0.216 3.999 4.170 0.075 0.000 0.243 193 I C 2.593 178.759 176.117 0.083 0.000 1.080 193 I CA 1.217 62.596 61.300 0.132 0.000 1.339 193 I CB -0.304 37.792 38.000 0.160 0.000 1.039 193 I HN 0.216 nan 8.210 nan 0.000 0.409 194 E N 0.576 120.808 120.200 0.053 0.000 2.118 194 E HA -0.232 4.162 4.350 0.075 0.000 0.195 194 E C 1.814 178.429 176.600 0.024 0.000 0.992 194 E CA 1.394 57.811 56.400 0.029 0.000 0.804 194 E CB -0.626 29.083 29.700 0.014 0.000 0.741 194 E HN 0.641 nan 8.360 nan 0.000 0.458 195 N N 0.021 118.741 118.700 0.033 0.000 2.223 195 N HA -0.115 4.669 4.740 0.075 0.000 0.185 195 N C 1.918 177.514 175.510 0.145 0.000 1.016 195 N CA 0.844 53.935 53.050 0.069 0.000 0.863 195 N CB 0.167 38.687 38.487 0.054 0.000 0.983 195 N HN -0.054 nan 8.380 nan 0.000 0.429 196 V N 1.490 121.504 119.914 0.166 0.000 2.307 196 V HA -0.175 3.990 4.120 0.075 0.000 0.245 196 V C 2.174 178.293 176.094 0.041 0.000 1.045 196 V CA 1.299 63.719 62.300 0.200 0.000 1.024 196 V CB -0.498 31.477 31.823 0.254 0.000 0.651 196 V HN 0.293 nan 8.190 nan 0.000 0.449 197 L N -0.452 120.796 121.223 0.041 0.000 2.079 197 L HA -0.245 4.140 4.340 0.075 0.000 0.210 197 L C 2.535 179.368 176.870 -0.062 0.000 1.081 197 L CA 1.799 56.644 54.840 0.008 0.000 0.752 197 L CB -0.515 41.557 42.059 0.021 0.000 0.896 197 L HN 0.315 nan 8.230 nan 0.000 0.433 198 K N -0.719 119.624 120.400 -0.096 0.000 2.076 198 K HA -0.112 4.252 4.320 0.075 0.000 0.204 198 K C 2.238 178.670 176.600 -0.280 0.000 1.051 198 K CA 0.701 56.903 56.287 -0.142 0.000 0.949 198 K CB -0.089 32.345 32.500 -0.110 0.000 0.726 198 K HN 0.114 nan 8.250 nan 0.000 0.443 199 R N 0.305 120.527 120.500 -0.464 0.000 2.075 199 R HA -0.093 4.292 4.340 0.075 0.000 0.232 199 R C -0.016 175.683 176.300 -1.002 0.000 1.126 199 R CA 1.300 56.869 56.100 -0.885 0.000 0.963 199 R CB 0.147 29.561 30.300 -1.475 0.000 0.858 199 R HN 0.103 nan 8.270 nan 0.000 0.435 200 Y N 0.324 120.364 120.300 -0.433 0.000 2.854 200 Y HA 0.375 4.967 4.550 0.071 0.000 0.330 200 Y C 0.494 176.239 175.900 -0.258 0.000 1.037 200 Y CA -0.929 56.842 58.100 -0.547 0.000 1.263 200 Y CB 1.093 38.943 38.460 -1.017 0.000 1.120 200 Y HN -0.151 nan 8.280 nan 0.000 0.532 201 R N 1.016 121.480 120.500 -0.060 0.000 2.236 201 R HA -0.033 4.352 4.340 0.075 0.000 0.208 201 R C -0.104 176.229 176.300 0.055 0.000 1.036 201 R CA 0.310 56.406 56.100 -0.007 0.000 1.001 201 R CB 0.041 30.326 30.300 -0.025 0.000 0.896 201 R HN 0.511 nan 8.270 nan 0.000 0.464 202 N N 0.604 119.371 118.700 0.112 0.000 2.617 202 N HA 0.225 5.010 4.740 0.075 0.000 0.263 202 N C -1.427 174.253 175.510 0.283 0.000 1.074 202 N CA -0.251 52.895 53.050 0.160 0.000 0.841 202 N CB 0.614 39.178 38.487 0.129 0.000 1.221 202 N HN -0.114 nan 8.380 nan 0.000 0.529 203 I N 2.634 123.353 120.570 0.249 0.000 2.339 203 I HA 0.307 4.522 4.170 0.075 0.000 0.290 203 I C 0.758 176.988 176.117 0.187 0.000 0.994 203 I CA -0.818 60.674 61.300 0.321 0.000 1.191 203 I CB 1.546 39.716 38.000 0.284 0.000 1.343 203 I HN 0.482 nan 8.210 nan 0.000 0.458 204 N N 4.291 123.076 118.700 0.142 0.000 2.207 204 N HA 0.103 4.887 4.740 0.075 0.000 0.182 204 N C 0.237 175.780 175.510 0.055 0.000 1.020 204 N CA 0.587 53.681 53.050 0.072 0.000 0.858 204 N CB 0.277 38.786 38.487 0.036 0.000 0.991 204 N HN 0.690 nan 8.380 nan 0.000 0.427 205 A N 0.079 122.931 122.820 0.054 0.000 2.486 205 A HA 0.581 4.945 4.320 0.075 0.000 0.300 205 A C -1.122 176.501 177.584 0.066 0.000 1.048 205 A CA -0.638 51.421 52.037 0.038 0.000 0.696 205 A CB 1.792 20.789 19.000 -0.006 0.000 1.278 205 A HN -0.051 nan 8.150 nan 0.000 0.405 206 V N 2.044 121.999 119.914 0.068 0.000 2.540 206 V HA 0.760 4.925 4.120 0.075 0.000 0.302 206 V C -0.987 175.141 176.094 0.057 0.000 1.035 206 V CA -0.511 61.839 62.300 0.083 0.000 0.873 206 V CB 1.607 33.502 31.823 0.120 0.000 0.992 206 V HN 0.851 nan 8.190 nan 0.000 0.428 207 V N 8.912 128.855 119.914 0.048 0.000 2.348 207 V HA 0.460 4.624 4.120 0.075 0.000 0.270 207 V C -1.918 174.205 176.094 0.047 0.000 1.037 207 V CA -1.402 60.914 62.300 0.026 0.000 0.872 207 V CB 0.925 32.743 31.823 -0.008 0.000 1.002 207 V HN 0.888 nan 8.190 nan 0.000 0.464 208 P HA 0.196 nan 4.420 nan 0.000 0.276 208 P C 1.079 178.412 177.300 0.056 0.000 1.261 208 P CA -0.156 62.998 63.100 0.089 0.000 0.800 208 P CB 1.212 32.982 31.700 0.116 0.000 1.066 209 G N -0.465 108.383 108.800 0.080 0.000 2.448 209 G HA2 -0.096 3.909 3.960 0.075 0.000 0.219 209 G HA3 -0.096 3.909 3.960 0.075 0.000 0.219 209 G C 0.476 175.218 174.900 -0.263 0.000 1.127 209 G CA 0.760 45.855 45.100 -0.009 0.000 0.766 209 G HN 0.615 nan 8.290 nan 0.000 0.552 210 H N -1.225 117.899 119.070 0.090 0.000 2.894 210 H HA 0.501 5.100 4.556 0.072 0.000 0.367 210 H C 0.540 175.922 175.328 0.089 0.000 1.144 210 H CA -0.149 55.962 56.048 0.105 0.000 1.180 210 H CB 1.771 31.617 29.762 0.139 0.000 1.758 210 H HN 0.480 nan 8.280 nan 0.000 0.541 211 G N 1.481 110.386 108.800 0.175 0.000 2.610 211 G HA2 -0.188 3.817 3.960 0.075 0.000 0.304 211 G HA3 -0.188 3.817 3.960 0.075 0.000 0.304 211 G C -0.665 174.279 174.900 0.074 0.000 1.309 211 G CA -0.586 44.587 45.100 0.122 0.000 0.906 211 G HN 0.643 nan 8.290 nan 0.000 0.521 212 E N -0.781 119.452 120.200 0.055 0.000 2.277 212 E HA 0.502 4.897 4.350 0.075 0.000 0.274 212 E C 0.699 177.315 176.600 0.027 0.000 1.022 212 E CA -0.618 55.802 56.400 0.033 0.000 0.853 212 E CB 1.392 31.105 29.700 0.022 0.000 1.086 212 E HN 0.525 nan 8.360 nan 0.000 0.397 213 V N 2.875 122.798 119.914 0.014 0.000 2.763 213 V HA 0.266 4.431 4.120 0.075 0.000 0.306 213 V C 0.942 177.044 176.094 0.013 0.000 1.059 213 V CA 0.929 63.236 62.300 0.011 0.000 1.138 213 V CB 0.959 32.776 31.823 -0.009 0.000 0.940 213 V HN 0.847 nan 8.190 nan 0.000 0.489 214 G N 3.086 111.901 108.800 0.025 0.000 3.195 214 G HA2 0.703 4.708 3.960 0.075 0.000 0.217 214 G HA3 0.703 4.708 3.960 0.075 0.000 0.217 214 G C -1.301 173.622 174.900 0.037 0.000 1.166 214 G CA -0.022 45.093 45.100 0.025 0.000 0.812 214 G HN 0.737 nan 8.290 nan 0.000 0.617 215 D N -1.623 118.804 120.400 0.045 0.000 2.801 215 D HA 0.285 4.970 4.640 0.075 0.000 0.277 215 D C 1.220 177.567 176.300 0.079 0.000 1.125 215 D CA -0.749 53.289 54.000 0.063 0.000 1.102 215 D CB 0.825 41.657 40.800 0.053 0.000 1.400 215 D HN 0.446 nan 8.370 nan 0.000 0.601 216 K N -0.596 119.857 120.400 0.090 0.000 2.270 216 K HA -0.277 4.088 4.320 0.075 0.000 0.208 216 K C 1.800 178.447 176.600 0.078 0.000 1.041 216 K CA 2.179 58.519 56.287 0.088 0.000 0.935 216 K CB -0.896 31.650 32.500 0.076 0.000 0.731 216 K HN 0.553 nan 8.250 nan 0.000 0.482 217 G N 0.681 109.520 108.800 0.064 0.000 2.448 217 G HA2 -0.202 3.803 3.960 0.075 0.000 0.219 217 G HA3 -0.202 3.803 3.960 0.075 0.000 0.219 217 G C 1.408 176.359 174.900 0.085 0.000 1.127 217 G CA 0.624 45.759 45.100 0.058 0.000 0.766 217 G HN 0.245 nan 8.290 nan 0.000 0.552 218 L N -0.193 121.086 121.223 0.094 0.000 2.093 218 L HA 0.018 4.403 4.340 0.075 0.000 0.208 218 L C 2.830 179.794 176.870 0.157 0.000 1.085 218 L CA 0.533 55.455 54.840 0.137 0.000 0.755 218 L CB -0.321 41.809 42.059 0.118 0.000 0.904 218 L HN 0.235 nan 8.230 nan 0.000 0.435 219 L N -0.682 120.616 121.223 0.124 0.000 2.056 219 L HA -0.194 4.191 4.340 0.075 0.000 0.207 219 L C 2.485 179.399 176.870 0.073 0.000 1.078 219 L CA 0.943 55.847 54.840 0.107 0.000 0.749 219 L CB -0.517 41.608 42.059 0.109 0.000 0.901 219 L HN 0.235 nan 8.230 nan 0.000 0.433 220 L N -0.887 120.383 121.223 0.078 0.000 2.046 220 L HA -0.248 4.137 4.340 0.075 0.000 0.208 220 L C 2.728 179.641 176.870 0.072 0.000 1.077 220 L CA 1.375 56.250 54.840 0.059 0.000 0.747 220 L CB -0.968 41.126 42.059 0.058 0.000 0.896 220 L HN 0.310 nan 8.230 nan 0.000 0.432 221 H N 0.595 119.660 119.070 -0.008 0.000 2.267 221 H HA -0.173 4.366 4.556 -0.029 0.000 0.297 221 H C 2.247 177.541 175.328 -0.057 0.000 1.080 221 H CA 2.380 58.415 56.048 -0.022 0.000 1.278 221 H CB -0.393 29.366 29.762 -0.004 0.000 1.365 221 H HN 0.097 nan 8.280 nan 0.000 0.489 222 T N 1.358 115.829 114.554 -0.139 0.000 2.685 222 T HA -0.190 4.205 4.350 0.075 0.000 0.268 222 T C 2.352 176.859 174.700 -0.322 0.000 1.034 222 T CA 1.610 63.546 62.100 -0.274 0.000 1.149 222 T CB -0.513 68.297 68.868 -0.096 0.000 0.860 222 T HN 0.243 nan 8.240 nan 0.000 0.449 223 L N 0.593 121.709 121.223 -0.179 0.000 2.081 223 L HA -0.180 4.204 4.340 0.075 0.000 0.212 223 L C 2.509 179.277 176.870 -0.170 0.000 1.080 223 L CA 1.550 56.296 54.840 -0.156 0.000 0.754 223 L CB -0.493 41.526 42.059 -0.066 0.000 0.893 223 L HN 0.263 nan 8.230 nan 0.000 0.433 224 D N -0.165 120.139 120.400 -0.161 0.000 2.194 224 D HA -0.115 4.570 4.640 0.075 0.000 0.204 224 D C 2.262 178.442 176.300 -0.199 0.000 0.964 224 D CA 0.665 54.583 54.000 -0.138 0.000 0.846 224 D CB 0.084 40.836 40.800 -0.080 0.000 0.962 224 D HN 0.182 nan 8.370 nan 0.000 0.490 225 L N -0.043 120.988 121.223 -0.319 0.000 2.362 225 L HA -0.054 4.331 4.340 0.075 0.000 0.219 225 L C 1.764 178.462 176.870 -0.287 0.000 1.134 225 L CA 0.437 55.081 54.840 -0.325 0.000 0.807 225 L CB -0.090 41.708 42.059 -0.436 0.000 0.927 225 L HN 0.177 nan 8.230 nan 0.000 0.447 226 L N -1.191 119.850 121.223 -0.303 0.000 2.567 226 L HA 0.050 4.435 4.340 0.075 0.000 0.225 226 L C 1.216 177.998 176.870 -0.146 0.000 1.119 226 L CA 0.066 54.747 54.840 -0.266 0.000 0.871 226 L CB -0.123 41.737 42.059 -0.331 0.000 1.036 226 L HN 0.110 nan 8.230 nan 0.000 0.459 227 K N 0.000 120.327 120.400 -0.122 0.000 2.780 227 K HA 0.000 4.365 4.320 0.075 0.000 0.191 227 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543