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 3l3t_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.090 176.117 -0.045 0.000 1.063 16 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 16 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 17 V N 4.863 124.764 119.914 -0.022 0.000 2.364 17 V HA 0.663 4.782 4.120 -0.001 0.000 0.272 17 V C 1.105 177.204 176.094 0.008 0.000 1.036 17 V CA 0.780 63.069 62.300 -0.018 0.000 0.880 17 V CB 1.066 32.878 31.823 -0.018 0.000 0.991 17 V HN 1.154 nan 8.190 nan 0.000 0.460 18 G N 3.838 112.640 108.800 0.003 0.000 2.132 18 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.234 18 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.234 18 G C 0.457 175.382 174.900 0.041 0.000 0.989 18 G CA 0.026 45.134 45.100 0.014 0.000 0.676 18 G HN 1.218 nan 8.290 nan 0.000 0.522 19 G N -0.626 108.193 108.800 0.031 0.000 2.543 19 G HA2 0.819 4.778 3.960 -0.001 0.000 0.267 19 G HA3 0.819 4.778 3.960 -0.001 0.000 0.267 19 G C -0.275 174.697 174.900 0.119 0.000 1.406 19 G CA -0.327 44.803 45.100 0.050 0.000 1.048 19 G HN 1.282 nan 8.290 nan 0.000 0.548 20 Y N -2.825 117.460 120.300 -0.025 0.000 2.545 20 Y HA 0.685 5.234 4.550 -0.001 0.000 0.348 20 Y C 0.084 175.963 175.900 -0.034 0.000 1.002 20 Y CA -1.520 56.566 58.100 -0.023 0.000 1.039 20 Y CB 0.417 38.869 38.460 -0.013 0.000 1.271 20 Y HN 0.453 nan 8.280 nan 0.000 0.467 21 T N 1.936 116.514 114.554 0.041 0.000 2.940 21 T HA 0.186 4.536 4.350 -0.001 0.000 0.309 21 T C -0.150 174.551 174.700 0.002 0.000 1.056 21 T CA -0.154 61.932 62.100 -0.024 0.000 1.137 21 T CB -0.120 68.788 68.868 0.066 0.000 0.976 21 T HN 0.781 nan 8.240 nan 0.000 0.547 22 c N 3.165 121.730 118.600 -0.059 0.000 2.466 22 c HA 0.382 4.952 4.570 -0.001 0.000 0.379 22 c C 1.106 175.268 174.090 0.120 0.000 1.251 22 c CA -0.813 55.512 56.329 -0.007 0.000 2.263 22 c CB 0.129 42.577 42.510 -0.104 0.000 2.511 22 c HN 0.881 nan 8.230 nan 0.000 0.573 23 E N 0.987 121.228 120.200 0.069 0.000 2.458 23 E HA -0.070 4.279 4.350 -0.001 0.000 0.264 23 E C 1.115 177.646 176.600 -0.115 0.000 1.097 23 E CA 0.378 56.775 56.400 -0.006 0.000 0.973 23 E CB 0.281 29.983 29.700 0.003 0.000 0.963 23 E HN 0.695 nan 8.360 nan 0.000 0.451 24 E N 1.720 121.753 120.200 -0.278 0.000 2.393 24 E HA -0.236 4.114 4.350 -0.001 0.000 0.201 24 E C -0.125 176.325 176.600 -0.250 0.000 1.025 24 E CA 0.883 56.951 56.400 -0.553 0.000 0.856 24 E CB 0.116 29.590 29.700 -0.377 0.000 0.771 24 E HN 0.356 nan 8.360 nan 0.000 0.526 25 N N -1.203 117.440 118.700 -0.094 0.000 2.471 25 N HA 0.043 4.782 4.740 -0.001 0.000 0.264 25 N C -0.286 175.207 175.510 -0.028 0.000 1.493 25 N CA 0.112 53.145 53.050 -0.028 0.000 0.932 25 N CB 0.863 39.335 38.487 -0.024 0.000 1.405 25 N HN -0.085 nan 8.380 nan 0.000 0.505 26 S N -0.105 115.577 115.700 -0.030 0.000 2.406 26 S HA 0.043 4.512 4.470 -0.001 0.000 0.228 26 S C 0.768 175.329 174.600 -0.065 0.000 1.020 26 S CA 0.649 58.834 58.200 -0.026 0.000 0.965 26 S CB 0.403 63.599 63.200 -0.005 0.000 0.798 26 S HN 0.170 nan 8.310 nan 0.000 0.488 27 L N 2.894 124.014 121.223 -0.172 0.000 2.426 27 L HA 0.362 4.701 4.340 -0.001 0.000 0.255 27 L C -1.698 174.894 176.870 -0.464 0.000 1.080 27 L CA -1.703 52.867 54.840 -0.450 0.000 0.960 27 L CB 0.918 42.602 42.059 -0.624 0.000 1.326 27 L HN -0.043 nan 8.230 nan 0.000 0.441 28 P HA -0.184 nan 4.420 nan 0.000 0.223 28 P C 0.976 178.241 177.300 -0.057 0.000 1.151 28 P CA 1.173 64.221 63.100 -0.086 0.000 0.787 28 P CB -0.034 31.682 31.700 0.026 0.000 0.788 29 Y N -0.676 119.644 120.300 0.033 0.000 2.529 29 Y HA 0.316 4.866 4.550 -0.001 0.000 0.290 29 Y C 1.122 177.049 175.900 0.046 0.000 1.177 29 Y CA -0.918 57.205 58.100 0.037 0.000 1.305 29 Y CB -1.292 37.189 38.460 0.034 0.000 1.047 29 Y HN -0.117 nan 8.280 nan 0.000 0.522 30 Q N 2.832 122.480 119.800 -0.252 0.000 2.337 30 Q HA 0.432 4.771 4.340 -0.001 0.000 0.255 30 Q C -0.337 175.709 176.000 0.075 0.000 0.997 30 Q CA -0.624 55.129 55.803 -0.084 0.000 0.925 30 Q CB 0.947 29.545 28.738 -0.235 0.000 1.212 30 Q HN 0.371 nan 8.270 nan 0.000 0.436 31 V N 1.247 121.231 119.914 0.117 0.000 3.345 31 V HA 0.929 5.048 4.120 -0.001 0.000 0.308 31 V C -0.446 175.730 176.094 0.137 0.000 1.168 31 V CA -0.297 62.060 62.300 0.094 0.000 1.024 31 V CB 1.742 33.586 31.823 0.035 0.000 1.211 31 V HN 0.852 nan 8.190 nan 0.000 0.461 32 S N 0.614 116.329 115.700 0.024 0.000 2.548 32 S HA 0.706 5.176 4.470 -0.001 0.000 0.276 32 S C -1.026 173.436 174.600 -0.229 0.000 1.129 32 S CA -0.838 57.338 58.200 -0.041 0.000 0.931 32 S CB 1.243 64.478 63.200 0.059 0.000 1.068 32 S HN 0.904 nan 8.310 nan 0.000 0.480 33 L N 3.495 124.424 121.223 -0.489 0.000 2.325 33 L HA 0.621 4.961 4.340 -0.001 0.000 0.279 33 L C 0.437 176.947 176.870 -0.599 0.000 1.054 33 L CA -0.722 53.782 54.840 -0.560 0.000 0.804 33 L CB 0.868 42.457 42.059 -0.784 0.000 1.200 33 L HN 0.741 nan 8.230 nan 0.000 0.436 38 G N 0.727 109.528 108.800 0.001 0.000 2.662 38 G HA2 0.479 4.439 3.960 -0.001 0.000 0.212 38 G HA3 0.479 4.439 3.960 -0.001 0.000 0.212 38 G C 0.277 175.192 174.900 0.024 0.000 1.141 38 G CA 0.940 46.041 45.100 0.000 0.000 0.797 38 G HN 0.603 nan 8.290 nan 0.000 0.531 39 S N -1.745 113.988 115.700 0.055 0.000 2.688 39 S HA 0.323 4.792 4.470 -0.001 0.000 0.275 39 S C -1.409 173.267 174.600 0.127 0.000 1.175 39 S CA -0.776 57.464 58.200 0.066 0.000 0.818 39 S CB 1.250 64.471 63.200 0.035 0.000 1.157 39 S HN 0.263 nan 8.310 nan 0.000 0.482 40 H N 1.105 120.160 119.070 -0.025 0.000 3.004 40 H HA 0.174 4.729 4.556 -0.001 0.000 0.316 40 H C -0.144 175.218 175.328 0.056 0.000 1.014 40 H CA 0.698 56.703 56.048 -0.071 0.000 1.454 40 H CB 0.094 29.726 29.762 -0.217 0.000 1.472 40 H HN 0.716 nan 8.280 nan 0.000 0.571 41 F N 1.958 121.686 119.950 -0.370 0.000 2.880 41 F HA 0.377 4.904 4.527 -0.001 0.000 0.346 41 F C -0.531 175.150 175.800 -0.199 0.000 1.054 41 F CA -0.635 57.260 58.000 -0.174 0.000 1.151 41 F CB 0.202 39.137 39.000 -0.109 0.000 1.066 41 F HN 0.317 nan 8.300 nan 0.000 0.566 42 c N 0.559 118.513 118.600 -1.075 0.000 3.318 42 c HA 0.818 5.387 4.570 -0.001 0.000 0.322 42 c C 0.574 174.331 174.090 -0.554 0.000 1.398 42 c CA -0.399 55.537 56.329 -0.656 0.000 1.339 42 c CB 1.233 43.321 42.510 -0.703 0.000 1.668 42 c HN 0.686 nan 8.230 nan 0.000 0.462 43 G N -0.202 108.516 108.800 -0.138 0.000 2.601 43 G HA2 0.828 4.787 3.960 -0.001 0.000 0.317 43 G HA3 0.828 4.787 3.960 -0.001 0.000 0.317 43 G C -0.432 174.455 174.900 -0.023 0.000 1.246 43 G CA 0.137 45.264 45.100 0.045 0.000 1.012 43 G HN 1.384 nan 8.290 nan 0.000 0.494 44 G N -1.646 107.186 108.800 0.052 0.000 2.608 44 G HA2 0.527 4.486 3.960 -0.001 0.000 0.291 44 G HA3 0.527 4.486 3.960 -0.001 0.000 0.291 44 G C -1.337 173.631 174.900 0.112 0.000 1.425 44 G CA -0.347 44.784 45.100 0.050 0.000 0.787 44 G HN 0.857 nan 8.290 nan 0.000 0.484 45 S N -0.362 115.414 115.700 0.126 0.000 2.519 45 S HA 0.452 4.921 4.470 -0.001 0.000 0.309 45 S C -0.650 174.043 174.600 0.154 0.000 1.100 45 S CA -0.484 57.825 58.200 0.181 0.000 1.059 45 S CB 1.651 64.956 63.200 0.176 0.000 1.008 45 S HN 0.669 nan 8.310 nan 0.000 0.478 46 L N 5.081 126.406 121.223 0.170 0.000 2.385 46 L HA 0.370 4.709 4.340 -0.001 0.000 0.281 46 L C 0.615 177.567 176.870 0.136 0.000 1.106 46 L CA 0.330 55.256 54.840 0.142 0.000 0.856 46 L CB -0.104 42.032 42.059 0.129 0.000 1.186 46 L HN 0.813 nan 8.230 nan 0.000 0.453 47 I N 0.755 121.403 120.570 0.131 0.000 4.139 47 I HA 0.407 4.576 4.170 -0.001 0.000 0.335 47 I C 0.498 176.673 176.117 0.096 0.000 1.327 47 I CA -0.024 61.333 61.300 0.096 0.000 1.112 47 I CB 0.335 38.384 38.000 0.082 0.000 1.058 47 I HN 0.558 nan 8.210 nan 0.000 0.396 48 S N 0.058 115.843 115.700 0.141 0.000 2.615 48 S HA 0.308 4.777 4.470 -0.001 0.000 0.269 48 S C 0.276 174.967 174.600 0.152 0.000 1.161 48 S CA -0.481 57.808 58.200 0.149 0.000 0.817 48 S CB 1.542 64.865 63.200 0.204 0.000 1.131 48 S HN 0.275 nan 8.310 nan 0.000 0.467 49 E N 0.349 120.627 120.200 0.130 0.000 2.153 49 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 49 E C 0.940 177.582 176.600 0.070 0.000 0.988 49 E CA 1.092 57.545 56.400 0.089 0.000 0.811 49 E CB 0.040 29.782 29.700 0.070 0.000 0.746 49 E HN 0.502 nan 8.360 nan 0.000 0.466 50 Q N -1.461 118.408 119.800 0.114 0.000 2.139 50 Q HA 0.089 4.428 4.340 -0.001 0.000 0.219 50 Q C -1.145 174.675 176.000 -0.300 0.000 0.805 50 Q CA -0.292 55.466 55.803 -0.075 0.000 1.024 50 Q CB 0.774 29.436 28.738 -0.126 0.000 1.163 50 Q HN 0.095 nan 8.270 nan 0.000 0.485 51 W N 0.077 121.375 121.300 -0.005 0.000 2.819 51 W HA 0.549 5.208 4.660 -0.001 0.000 0.337 51 W C -0.724 175.799 176.519 0.007 0.000 1.077 51 W CA -0.608 56.732 57.345 -0.007 0.000 1.226 51 W CB 1.360 30.806 29.460 -0.023 0.000 1.419 51 W HN -0.349 nan 8.180 nan 0.000 0.502 52 V N 3.313 123.356 119.914 0.215 0.000 2.604 52 V HA 0.526 4.646 4.120 -0.001 0.000 0.305 52 V C -0.499 175.700 176.094 0.175 0.000 1.043 52 V CA -1.155 61.233 62.300 0.148 0.000 0.888 52 V CB 1.793 33.653 31.823 0.061 0.000 0.995 52 V HN 0.292 nan 8.190 nan 0.000 0.429 53 V N 3.302 123.304 119.914 0.147 0.000 2.539 53 V HA 0.754 4.874 4.120 -0.001 0.000 0.292 53 V C 0.236 176.384 176.094 0.090 0.000 1.045 53 V CA 0.284 62.667 62.300 0.138 0.000 0.945 53 V CB 1.740 33.642 31.823 0.132 0.000 0.993 53 V HN 0.996 nan 8.190 nan 0.000 0.464 54 S N 2.297 118.036 115.700 0.065 0.000 2.790 54 S HA 0.838 5.308 4.470 -0.001 0.000 0.292 54 S C -0.686 173.886 174.600 -0.047 0.000 1.197 54 S CA 0.092 58.292 58.200 0.001 0.000 0.851 54 S CB 1.593 64.772 63.200 -0.036 0.000 1.217 54 S HN 1.122 nan 8.310 nan 0.000 0.526 55 A N 0.611 123.347 122.820 -0.140 0.000 2.316 55 A HA 0.744 5.064 4.320 -0.001 0.000 0.284 55 A C 1.195 178.601 177.584 -0.297 0.000 1.115 55 A CA 0.233 52.117 52.037 -0.254 0.000 0.812 55 A CB 0.308 19.028 19.000 -0.467 0.000 1.064 55 A HN 1.334 nan 8.150 nan 0.000 0.489 56 A N 0.874 123.463 122.820 -0.384 0.000 1.930 56 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 56 A C 1.720 179.068 177.584 -0.393 0.000 1.175 56 A CA 1.655 53.379 52.037 -0.522 0.000 0.627 56 A CB -1.011 17.275 19.000 -1.191 0.000 0.815 56 A HN 1.076 nan 8.150 nan 0.000 0.443 57 H N -2.113 116.801 119.070 -0.260 0.000 2.567 57 H HA -0.000 4.555 4.556 -0.001 0.000 0.276 57 H C 0.966 176.349 175.328 0.093 0.000 1.016 57 H CA 1.107 57.156 56.048 0.001 0.000 1.186 57 H CB -0.544 29.270 29.762 0.087 0.000 1.351 57 H HN 0.400 nan 8.280 nan 0.000 0.605 58 c N 0.993 119.522 118.600 -0.119 0.000 2.754 58 c HA 0.110 4.680 4.570 -0.001 0.000 0.276 58 c C 0.710 174.933 174.090 0.223 0.000 1.264 58 c CA -0.778 55.613 56.329 0.102 0.000 1.700 58 c CB -2.285 40.198 42.510 -0.045 0.000 1.885 58 c HN 0.557 nan 8.230 nan 0.000 0.607 59 Y N 3.209 123.538 120.300 0.049 0.000 2.610 59 Y HA 0.269 4.818 4.550 -0.001 0.000 0.332 59 Y C 0.387 176.319 175.900 0.053 0.000 1.201 59 Y CA 0.934 59.066 58.100 0.054 0.000 1.465 59 Y CB 0.180 38.656 38.460 0.027 0.000 1.283 59 Y HN 0.255 nan 8.280 nan 0.000 0.563 60 K N 3.457 123.421 120.400 -0.726 0.000 2.512 60 K HA 0.236 4.556 4.320 -0.001 0.000 0.263 60 K C 0.602 176.693 176.600 -0.848 0.000 0.966 60 K CA -0.562 55.350 56.287 -0.625 0.000 0.851 60 K CB 2.046 34.337 32.500 -0.348 0.000 1.395 60 K HN 0.593 nan 8.250 nan 0.000 0.440 61 T N 1.008 115.302 114.554 -0.434 0.000 2.746 61 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 61 T C 0.474 175.062 174.700 -0.186 0.000 1.039 61 T CA 1.250 63.211 62.100 -0.232 0.000 1.142 61 T CB -0.153 68.677 68.868 -0.064 0.000 0.866 61 T HN 0.494 nan 8.240 nan 0.000 0.444 62 R N 0.458 120.859 120.500 -0.165 0.000 2.532 62 R HA 0.733 5.072 4.340 -0.001 0.000 0.297 62 R C -1.638 174.610 176.300 -0.087 0.000 0.984 62 R CA -0.620 55.416 56.100 -0.107 0.000 0.884 62 R CB 1.512 31.770 30.300 -0.070 0.000 1.182 62 R HN 0.197 nan 8.270 nan 0.000 0.442 63 I N 1.731 122.269 120.570 -0.054 0.000 2.686 63 I HA 0.260 4.430 4.170 -0.001 0.000 0.295 63 I C -0.614 175.505 176.117 0.004 0.000 1.114 63 I CA -0.924 60.381 61.300 0.008 0.000 1.038 63 I CB 2.849 40.865 38.000 0.027 0.000 1.238 63 I HN 0.561 nan 8.210 nan 0.000 0.420 64 Q N 4.813 124.632 119.800 0.032 0.000 2.293 64 Q HA 0.561 4.900 4.340 -0.001 0.000 0.261 64 Q C -1.658 174.343 176.000 0.001 0.000 0.960 64 Q CA -0.644 55.175 55.803 0.026 0.000 0.882 64 Q CB 2.177 30.952 28.738 0.062 0.000 1.275 64 Q HN 0.500 nan 8.270 nan 0.000 0.445 65 V N 4.860 124.761 119.914 -0.022 0.000 2.481 65 V HA 0.488 4.607 4.120 -0.001 0.000 0.286 65 V C -0.083 175.967 176.094 -0.074 0.000 1.042 65 V CA -0.492 61.773 62.300 -0.059 0.000 0.928 65 V CB 1.370 33.156 31.823 -0.062 0.000 0.986 65 V HN 0.764 nan 8.190 nan 0.000 0.462 66 R N 4.745 125.169 120.500 -0.126 0.000 2.637 66 R HA 0.826 5.165 4.340 -0.001 0.000 0.291 66 R C -1.595 174.585 176.300 -0.200 0.000 0.963 66 R CA -0.736 55.213 56.100 -0.252 0.000 0.901 66 R CB 1.834 31.933 30.300 -0.334 0.000 1.160 66 R HN 0.442 nan 8.270 nan 0.000 0.457 70 E N -0.125 120.098 120.200 0.039 0.000 2.242 70 E HA 0.474 4.823 4.350 -0.001 0.000 0.275 70 E C 0.261 177.042 176.600 0.301 0.000 1.002 70 E CA -0.818 55.634 56.400 0.086 0.000 0.841 70 E CB 1.676 31.340 29.700 -0.059 0.000 1.109 70 E HN 0.281 nan 8.360 nan 0.000 0.394 71 H N 1.986 121.173 119.070 0.195 0.000 2.312 71 H HA 0.105 4.661 4.556 -0.001 0.000 0.215 71 H C -0.297 175.240 175.328 0.348 0.000 0.870 71 H CA 0.013 56.219 56.048 0.263 0.000 0.982 71 H CB 1.057 30.883 29.762 0.106 0.000 1.330 71 H HN 0.354 nan 8.280 nan 0.000 0.399 72 N N 2.417 121.246 118.700 0.215 0.000 2.546 72 N HA 0.106 4.845 4.740 -0.001 0.000 0.238 72 N C 1.160 176.649 175.510 -0.035 0.000 0.984 72 N CA -0.241 52.872 53.050 0.105 0.000 0.935 72 N CB 0.723 39.302 38.487 0.152 0.000 1.122 72 N HN 0.521 nan 8.380 nan 0.000 0.510 73 I N -0.115 120.318 120.570 -0.228 0.000 3.334 73 I HA 0.072 4.242 4.170 -0.001 0.000 0.282 73 I C 0.732 176.735 176.117 -0.190 0.000 1.313 73 I CA 0.761 61.823 61.300 -0.397 0.000 1.396 73 I CB 0.071 37.561 38.000 -0.850 0.000 1.054 73 I HN 0.028 nan 8.210 nan 0.000 0.495 74 K N 0.667 121.011 120.400 -0.092 0.000 2.387 74 K HA 0.437 4.756 4.320 -0.001 0.000 0.203 74 K C -0.704 175.894 176.600 -0.004 0.000 1.030 74 K CA 0.109 56.373 56.287 -0.039 0.000 1.099 74 K CB 0.948 33.438 32.500 -0.017 0.000 0.863 74 K HN 0.193 nan 8.250 nan 0.000 0.529 75 V N 1.205 121.123 119.914 0.007 0.000 2.932 75 V HA 0.273 4.393 4.120 -0.001 0.000 0.307 75 V C -0.047 176.073 176.094 0.043 0.000 1.147 75 V CA -1.105 61.213 62.300 0.031 0.000 0.951 75 V CB 2.166 34.016 31.823 0.045 0.000 1.031 75 V HN -0.124 nan 8.190 nan 0.000 0.426 76 L N 1.518 122.772 121.223 0.052 0.000 2.636 76 L HA 0.348 4.687 4.340 -0.001 0.000 0.163 76 L C 1.837 178.741 176.870 0.056 0.000 1.052 76 L CA 0.575 55.456 54.840 0.067 0.000 1.170 76 L CB -0.049 42.051 42.059 0.069 0.000 1.864 76 L HN 0.760 nan 8.230 nan 0.000 0.472 77 E N -0.046 120.185 120.200 0.051 0.000 2.075 77 E HA 0.106 4.455 4.350 -0.001 0.000 0.190 77 E C 0.776 177.417 176.600 0.068 0.000 0.969 77 E CA 0.667 57.101 56.400 0.056 0.000 0.815 77 E CB 0.009 29.733 29.700 0.041 0.000 0.776 77 E HN 0.755 nan 8.360 nan 0.000 0.457 78 G N 2.381 111.211 108.800 0.050 0.000 2.915 78 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.337 78 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.337 78 G C 0.297 175.225 174.900 0.047 0.000 1.477 78 G CA 1.160 46.285 45.100 0.041 0.000 0.916 78 G HN 0.453 nan 8.290 nan 0.000 0.550 79 N N -2.501 116.221 118.700 0.035 0.000 2.825 79 N HA -0.223 4.516 4.740 -0.001 0.000 0.206 79 N C 0.142 175.640 175.510 -0.020 0.000 1.057 79 N CA 2.773 55.830 53.050 0.012 0.000 1.343 79 N CB -1.397 37.096 38.487 0.010 0.000 0.942 79 N HN 1.252 nan 8.380 nan 0.000 0.562 80 E N 1.317 121.495 120.200 -0.036 0.000 2.376 80 E HA 0.271 4.620 4.350 -0.001 0.000 0.266 80 E C -0.328 176.131 176.600 -0.234 0.000 1.009 80 E CA 0.259 56.539 56.400 -0.201 0.000 0.902 80 E CB 0.576 30.089 29.700 -0.312 0.000 0.972 80 E HN 0.392 nan 8.360 nan 0.000 0.439 81 Q N 2.285 121.887 119.800 -0.331 0.000 2.293 81 Q HA 0.435 4.774 4.340 -0.001 0.000 0.261 81 Q C -1.028 174.724 176.000 -0.413 0.000 0.960 81 Q CA -0.540 55.138 55.803 -0.208 0.000 0.882 81 Q CB 1.282 29.968 28.738 -0.088 0.000 1.275 81 Q HN 0.441 nan 8.270 nan 0.000 0.445 82 F N 3.115 123.053 119.950 -0.021 0.000 2.426 82 F HA 0.560 5.087 4.527 -0.001 0.000 0.348 82 F C -0.099 175.683 175.800 -0.031 0.000 1.124 82 F CA -0.668 57.315 58.000 -0.028 0.000 1.008 82 F CB 0.977 39.960 39.000 -0.029 0.000 1.139 82 F HN 0.259 nan 8.300 nan 0.000 0.452 83 I N 2.386 123.010 120.570 0.089 0.000 2.569 83 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 83 I C -0.688 175.433 176.117 0.007 0.000 1.088 83 I CA -0.953 60.367 61.300 0.034 0.000 1.047 83 I CB 2.252 40.247 38.000 -0.010 0.000 1.237 83 I HN 0.498 nan 8.210 nan 0.000 0.421 84 N N 4.054 122.751 118.700 -0.005 0.000 2.530 84 N HA 0.385 5.124 4.740 -0.001 0.000 0.273 84 N C -0.233 175.243 175.510 -0.057 0.000 1.173 84 N CA -0.165 52.871 53.050 -0.023 0.000 0.967 84 N CB 1.288 39.761 38.487 -0.023 0.000 1.109 84 N HN 0.719 nan 8.380 nan 0.000 0.453 85 A N 2.766 125.549 122.820 -0.062 0.000 2.395 85 A HA 0.493 4.812 4.320 -0.001 0.000 0.286 85 A C 1.147 178.673 177.584 -0.095 0.000 1.193 85 A CA 0.011 51.993 52.037 -0.092 0.000 0.852 85 A CB -0.437 18.516 19.000 -0.077 0.000 1.118 85 A HN 0.909 nan 8.150 nan 0.000 0.524 86 A N 3.462 126.204 122.820 -0.130 0.000 1.897 86 A HA 0.098 4.417 4.320 -0.001 0.000 0.215 86 A C 1.060 178.587 177.584 -0.096 0.000 1.181 86 A CA 1.153 53.123 52.037 -0.111 0.000 0.620 86 A CB 0.004 18.927 19.000 -0.129 0.000 0.821 86 A HN 0.691 nan 8.150 nan 0.000 0.443 87 K N -0.430 119.888 120.400 -0.137 0.000 2.397 87 K HA 0.649 4.968 4.320 -0.001 0.000 0.253 87 K C -1.634 174.949 176.600 -0.030 0.000 0.932 87 K CA -0.196 56.050 56.287 -0.068 0.000 0.795 87 K CB 2.196 34.654 32.500 -0.071 0.000 1.159 87 K HN 0.205 nan 8.250 nan 0.000 0.424 88 I N 5.055 125.665 120.570 0.066 0.000 2.405 88 I HA 0.349 4.519 4.170 -0.001 0.000 0.280 88 I C -0.628 175.649 176.117 0.267 0.000 1.027 88 I CA -0.514 60.872 61.300 0.144 0.000 1.161 88 I CB 0.828 38.887 38.000 0.098 0.000 1.300 88 I HN 0.407 nan 8.210 nan 0.000 0.463 89 I N 6.174 126.897 120.570 0.256 0.000 2.405 89 I HA 0.398 4.568 4.170 -0.001 0.000 0.280 89 I C 0.383 176.688 176.117 0.314 0.000 1.027 89 I CA -0.568 60.895 61.300 0.272 0.000 1.161 89 I CB 0.834 38.994 38.000 0.267 0.000 1.300 89 I HN 0.510 nan 8.210 nan 0.000 0.463 90 R N 2.905 123.530 120.500 0.209 0.000 2.774 90 R HA 0.156 4.495 4.340 -0.001 0.000 0.269 90 R C 0.457 176.862 176.300 0.176 0.000 1.068 90 R CA -0.482 55.695 56.100 0.128 0.000 1.180 90 R CB 0.418 30.703 30.300 -0.024 0.000 1.077 90 R HN 0.482 nan 8.270 nan 0.000 0.513 91 H N 2.691 121.707 119.070 -0.091 0.000 2.886 91 H HA 0.017 4.573 4.556 -0.001 0.000 0.329 91 H C -1.661 173.611 175.328 -0.093 0.000 1.044 91 H CA -1.541 54.303 56.048 -0.340 0.000 1.456 91 H CB 1.359 30.732 29.762 -0.649 0.000 1.464 91 H HN 0.351 nan 8.280 nan 0.000 0.573 92 P HA -0.108 nan 4.420 nan 0.000 0.219 92 P C 0.440 177.795 177.300 0.093 0.000 1.146 92 P CA 1.632 64.701 63.100 -0.052 0.000 0.808 92 P CB 0.256 31.891 31.700 -0.109 0.000 0.779 93 K N -2.137 118.466 120.400 0.339 0.000 2.446 93 K HA 0.061 4.380 4.320 -0.001 0.000 0.203 93 K C 0.157 176.857 176.600 0.166 0.000 1.027 93 K CA -0.533 55.900 56.287 0.243 0.000 1.166 93 K CB -0.178 32.459 32.500 0.229 0.000 0.869 93 K HN 0.123 nan 8.250 nan 0.000 0.504 94 Y N 2.298 122.634 120.300 0.060 0.000 2.526 94 Y HA -0.020 4.530 4.550 -0.001 0.000 0.330 94 Y C -0.343 175.544 175.900 -0.021 0.000 1.156 94 Y CA -0.469 57.622 58.100 -0.016 0.000 1.419 94 Y CB 0.215 38.664 38.460 -0.018 0.000 1.250 94 Y HN 0.000 nan 8.280 nan 0.000 0.540 95 N N 5.564 123.868 118.700 -0.660 0.000 2.479 95 N HA 0.256 4.996 4.740 -0.001 0.000 0.261 95 N C 0.595 175.576 175.510 -0.881 0.000 0.979 95 N CA -0.657 52.027 53.050 -0.611 0.000 0.930 95 N CB 0.623 38.941 38.487 -0.283 0.000 1.172 95 N HN 0.706 nan 8.380 nan 0.000 0.499 96 R N 1.603 121.626 120.500 -0.796 0.000 2.200 96 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 96 R C -0.023 176.106 176.300 -0.286 0.000 1.127 96 R CA 1.230 57.030 56.100 -0.500 0.000 0.989 96 R CB 0.111 30.271 30.300 -0.233 0.000 0.869 96 R HN 0.709 nan 8.270 nan 0.000 0.459 97 D N -1.406 118.832 120.400 -0.271 0.000 2.323 97 D HA -0.039 4.600 4.640 -0.001 0.000 0.218 97 D C 1.666 177.832 176.300 -0.222 0.000 0.973 97 D CA 1.380 55.258 54.000 -0.203 0.000 0.890 97 D CB 0.238 40.945 40.800 -0.155 0.000 1.011 97 D HN 0.279 nan 8.370 nan 0.000 0.499 98 T N -1.490 112.930 114.554 -0.222 0.000 3.022 98 T HA 0.195 4.544 4.350 -0.001 0.000 0.250 98 T C 1.397 175.960 174.700 -0.227 0.000 1.060 98 T CA -0.128 61.847 62.100 -0.208 0.000 1.013 98 T CB 0.243 69.031 68.868 -0.132 0.000 0.982 98 T HN 0.127 nan 8.240 nan 0.000 0.508 99 L N 0.327 121.425 121.223 -0.208 0.000 4.496 99 L HA -0.148 4.191 4.340 -0.001 0.000 0.419 99 L C -0.094 176.826 176.870 0.084 0.000 1.139 99 L CA 0.374 55.180 54.840 -0.056 0.000 0.975 99 L CB -2.190 39.722 42.059 -0.245 0.000 2.099 99 L HN 0.362 nan 8.230 nan 0.000 0.818 100 D N 1.613 122.021 120.400 0.013 0.000 2.414 100 D HA 0.116 4.756 4.640 -0.001 0.000 0.242 100 D C 0.932 177.304 176.300 0.120 0.000 1.129 100 D CA 0.528 54.566 54.000 0.063 0.000 0.885 100 D CB 0.366 41.169 40.800 0.005 0.000 1.198 100 D HN 0.254 nan 8.370 nan 0.000 0.437 101 N N 2.296 121.055 118.700 0.098 0.000 2.738 101 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 101 N C -0.966 174.524 175.510 -0.033 0.000 1.047 101 N CA 0.473 53.492 53.050 -0.051 0.000 0.707 101 N CB -1.077 37.285 38.487 -0.208 0.000 0.937 101 N HN 0.494 nan 8.380 nan 0.000 0.545 102 D N 1.144 121.568 120.400 0.041 0.000 2.508 102 D HA 0.463 5.103 4.640 -0.001 0.000 0.224 102 D C 0.058 176.244 176.300 -0.189 0.000 1.171 102 D CA 0.065 54.049 54.000 -0.027 0.000 1.006 102 D CB -0.146 40.757 40.800 0.172 0.000 1.073 102 D HN 0.497 nan 8.370 nan 0.000 0.513 103 I N 2.069 122.450 120.570 -0.315 0.000 2.918 103 I HA 0.432 4.602 4.170 -0.001 0.000 0.301 103 I C -1.797 174.237 176.117 -0.138 0.000 1.312 103 I CA -0.933 60.215 61.300 -0.255 0.000 1.007 103 I CB 1.896 39.645 38.000 -0.420 0.000 1.281 103 I HN 0.175 nan 8.210 nan 0.000 0.440 104 M N 7.075 126.692 119.600 0.029 0.000 2.421 104 M HA 0.529 5.008 4.480 -0.001 0.000 0.287 104 M C -2.256 174.202 176.300 0.263 0.000 1.183 104 M CA -0.539 54.858 55.300 0.162 0.000 0.916 104 M CB 2.194 34.834 32.600 0.066 0.000 1.701 104 M HN 0.490 nan 8.290 nan 0.000 0.470 105 L N 4.677 126.115 121.223 0.359 0.000 2.331 105 L HA 0.677 5.017 4.340 -0.001 0.000 0.275 105 L C -0.996 176.039 176.870 0.274 0.000 1.022 105 L CA -0.773 54.264 54.840 0.327 0.000 0.812 105 L CB 2.117 44.351 42.059 0.293 0.000 1.257 105 L HN 0.683 nan 8.230 nan 0.000 0.435 106 I N 2.338 123.035 120.570 0.213 0.000 2.582 106 I HA 0.315 4.485 4.170 -0.001 0.000 0.292 106 I C -0.568 175.346 176.117 -0.338 0.000 1.066 106 I CA -0.693 60.600 61.300 -0.011 0.000 1.053 106 I CB 2.367 40.350 38.000 -0.027 0.000 1.241 106 I HN 0.489 nan 8.210 nan 0.000 0.421 107 K N 7.097 127.107 120.400 -0.649 0.000 2.240 107 K HA 0.541 4.861 4.320 -0.001 0.000 0.271 107 K C -0.879 175.397 176.600 -0.539 0.000 1.018 107 K CA -0.594 55.039 56.287 -1.091 0.000 0.874 107 K CB 1.017 32.704 32.500 -1.356 0.000 1.098 107 K HN 0.533 nan 8.250 nan 0.000 0.458 108 L N 3.159 124.110 121.223 -0.452 0.000 2.461 108 L HA 0.017 4.357 4.340 -0.001 0.000 0.272 108 L C 1.595 178.338 176.870 -0.212 0.000 1.197 108 L CA -0.166 54.527 54.840 -0.245 0.000 0.836 108 L CB 1.114 43.071 42.059 -0.171 0.000 1.105 108 L HN 0.823 nan 8.230 nan 0.000 0.477 109 S N -0.413 115.206 115.700 -0.135 0.000 2.522 109 S HA -0.009 4.461 4.470 -0.001 0.000 0.227 109 S C 0.618 175.173 174.600 -0.075 0.000 0.986 109 S CA 0.189 58.328 58.200 -0.102 0.000 0.929 109 S CB -0.051 63.107 63.200 -0.070 0.000 0.769 109 S HN 0.721 nan 8.310 nan 0.000 0.529 110 S N 0.677 116.336 115.700 -0.069 0.000 2.541 110 S HA 0.672 5.141 4.470 -0.001 0.000 0.271 110 S C -3.543 171.031 174.600 -0.044 0.000 1.133 110 S CA -1.548 56.626 58.200 -0.045 0.000 0.876 110 S CB 1.478 64.664 63.200 -0.023 0.000 1.105 110 S HN -0.025 nan 8.310 nan 0.000 0.470 111 P HA 0.348 nan 4.420 nan 0.000 0.268 111 P C -0.690 176.606 177.300 -0.006 0.000 1.205 111 P CA -0.136 62.956 63.100 -0.014 0.000 0.771 111 P CB 0.376 32.079 31.700 0.005 0.000 0.858 112 A N 3.304 126.123 122.820 -0.002 0.000 2.401 112 A HA 0.249 4.569 4.320 -0.001 0.000 0.259 112 A C 0.032 177.623 177.584 0.011 0.000 1.103 112 A CA -0.425 51.613 52.037 0.002 0.000 0.789 112 A CB -0.112 18.891 19.000 0.004 0.000 1.035 112 A HN 0.403 nan 8.150 nan 0.000 0.491 113 V N 4.821 124.740 119.914 0.010 0.000 2.450 113 V HA -0.014 4.105 4.120 -0.001 0.000 0.281 113 V C 0.388 176.492 176.094 0.016 0.000 1.019 113 V CA 0.103 62.411 62.300 0.013 0.000 1.062 113 V CB -0.381 31.449 31.823 0.013 0.000 0.979 113 V HN 0.569 nan 8.190 nan 0.000 0.477 114 I N 6.571 127.154 120.570 0.021 0.000 2.441 114 I HA 0.388 4.557 4.170 -0.001 0.000 0.287 114 I C 0.360 176.491 176.117 0.023 0.000 1.049 114 I CA 0.364 61.680 61.300 0.026 0.000 1.381 114 I CB 0.944 38.963 38.000 0.031 0.000 1.409 114 I HN 0.969 nan 8.210 nan 0.000 0.523 115 N N 4.366 123.081 118.700 0.024 0.000 3.575 115 N HA 0.299 5.039 4.740 -0.001 0.000 0.343 115 N C 0.096 175.620 175.510 0.022 0.000 1.574 115 N CA -0.172 52.890 53.050 0.020 0.000 0.832 115 N CB 0.222 38.718 38.487 0.015 0.000 2.151 115 N HN 0.269 nan 8.380 nan 0.000 0.552 116 A N -0.746 122.084 122.820 0.017 0.000 2.167 116 A HA 0.151 4.470 4.320 -0.001 0.000 0.214 116 A C 1.653 179.245 177.584 0.013 0.000 1.151 116 A CA 0.805 52.852 52.037 0.016 0.000 0.735 116 A CB -0.530 18.477 19.000 0.011 0.000 0.802 116 A HN 0.535 nan 8.150 nan 0.000 0.467 117 R N -1.883 118.624 120.500 0.011 0.000 2.369 117 R HA 0.260 4.599 4.340 -0.001 0.000 0.210 117 R C -0.807 175.496 176.300 0.006 0.000 0.881 117 R CA 0.242 56.345 56.100 0.005 0.000 1.031 117 R CB 1.037 31.338 30.300 0.002 0.000 1.184 117 R HN 0.211 nan 8.270 nan 0.000 0.581 118 V N 0.920 120.842 119.914 0.014 0.000 2.409 118 V HA 0.381 4.501 4.120 -0.001 0.000 0.290 118 V C -0.692 175.428 176.094 0.043 0.000 1.017 118 V CA -0.442 61.871 62.300 0.021 0.000 0.841 118 V CB 1.511 33.340 31.823 0.009 0.000 1.003 118 V HN 0.066 nan 8.190 nan 0.000 0.426 119 S N 3.144 118.887 115.700 0.071 0.000 2.638 119 S HA 0.785 5.255 4.470 -0.001 0.000 0.274 119 S C -0.176 174.506 174.600 0.138 0.000 1.157 119 S CA -0.129 58.127 58.200 0.093 0.000 0.826 119 S CB 2.313 65.569 63.200 0.094 0.000 1.139 119 S HN 0.881 nan 8.310 nan 0.000 0.474 120 T N 0.545 115.168 114.554 0.114 0.000 2.918 120 T HA 0.724 5.073 4.350 -0.001 0.000 0.283 120 T C -0.359 174.390 174.700 0.080 0.000 1.001 120 T CA -0.534 61.632 62.100 0.109 0.000 1.041 120 T CB 1.002 69.914 68.868 0.073 0.000 1.028 120 T HN 0.481 nan 8.240 nan 0.000 0.511 121 I N 0.820 121.399 120.570 0.015 0.000 2.603 121 I HA 0.568 4.737 4.170 -0.001 0.000 0.300 121 I C 0.041 176.109 176.117 -0.082 0.000 1.017 121 I CA -0.431 60.781 61.300 -0.147 0.000 1.098 121 I CB 2.197 39.941 38.000 -0.428 0.000 1.279 121 I HN 0.816 nan 8.210 nan 0.000 0.437 122 S N 6.035 121.680 115.700 -0.092 0.000 2.562 122 S HA 0.545 5.014 4.470 -0.001 0.000 0.275 122 S C -0.123 174.460 174.600 -0.028 0.000 1.281 122 S CA -0.637 57.538 58.200 -0.042 0.000 1.045 122 S CB 0.251 63.431 63.200 -0.033 0.000 0.962 122 S HN 0.542 nan 8.310 nan 0.000 0.503 123 L N 5.094 126.317 121.223 -0.001 0.000 2.482 123 L HA 0.281 4.621 4.340 -0.001 0.000 0.273 123 L C -1.929 174.967 176.870 0.043 0.000 1.228 123 L CA -1.638 53.218 54.840 0.027 0.000 0.827 123 L CB 0.037 42.112 42.059 0.027 0.000 1.099 123 L HN 0.509 nan 8.230 nan 0.000 0.494 124 P HA 0.191 nan 4.420 nan 0.000 0.277 124 P C -0.673 176.743 177.300 0.194 0.000 1.240 124 P CA -0.472 62.700 63.100 0.120 0.000 0.798 124 P CB 1.061 32.864 31.700 0.170 0.000 0.979 128 P HA 0.360 nan 4.420 nan 0.000 0.269 128 P C -2.452 174.600 177.300 -0.413 0.000 1.217 128 P CA -0.446 62.236 63.100 -0.696 0.000 0.783 128 P CB -0.303 31.103 31.700 -0.489 0.000 0.898 129 P HA 0.304 nan 4.420 nan 0.000 0.272 129 P C -0.893 176.280 177.300 -0.211 0.000 1.223 129 P CA -0.014 62.912 63.100 -0.290 0.000 0.784 129 P CB 0.507 31.947 31.700 -0.434 0.000 0.923 133 G N 0.886 109.677 108.800 -0.016 0.000 2.232 133 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.226 133 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.226 133 G C 0.463 175.351 174.900 -0.020 0.000 0.996 133 G CA 0.446 45.536 45.100 -0.016 0.000 0.626 133 G HN 1.684 nan 8.290 nan 0.000 0.509 134 T N 2.870 117.409 114.554 -0.024 0.000 2.888 134 T HA 0.421 4.770 4.350 -0.001 0.000 0.301 134 T C 0.220 174.905 174.700 -0.026 0.000 1.001 134 T CA 0.026 62.111 62.100 -0.025 0.000 1.147 134 T CB 1.385 70.234 68.868 -0.032 0.000 0.931 134 T HN 0.246 nan 8.240 nan 0.000 0.541 135 E N 1.590 121.782 120.200 -0.015 0.000 2.360 135 E HA 0.233 4.582 4.350 -0.001 0.000 0.269 135 E C -0.411 176.182 176.600 -0.012 0.000 1.022 135 E CA -0.019 56.377 56.400 -0.008 0.000 0.887 135 E CB 0.711 30.421 29.700 0.016 0.000 0.990 135 E HN 0.634 nan 8.360 nan 0.000 0.426 136 c N 2.579 121.166 118.600 -0.023 0.000 2.971 136 c HA 0.544 5.113 4.570 -0.001 0.000 0.310 136 c C -0.547 173.537 174.090 -0.009 0.000 1.285 136 c CA -0.833 55.479 56.329 -0.028 0.000 1.593 136 c CB 1.296 43.763 42.510 -0.072 0.000 2.076 136 c HN 0.626 nan 8.230 nan 0.000 0.472 137 L N 2.394 123.617 121.223 0.000 0.000 2.319 137 L HA 0.727 5.066 4.340 -0.001 0.000 0.281 137 L C -0.866 175.999 176.870 -0.009 0.000 1.005 137 L CA 0.047 54.899 54.840 0.020 0.000 0.828 137 L CB 0.509 42.606 42.059 0.063 0.000 1.227 137 L HN 0.574 nan 8.230 nan 0.000 0.415 138 I N 3.799 124.346 120.570 -0.038 0.000 2.460 138 I HA 0.693 4.862 4.170 -0.001 0.000 0.298 138 I C -0.229 175.841 176.117 -0.078 0.000 0.989 138 I CA -0.264 61.008 61.300 -0.046 0.000 1.173 138 I CB 1.972 39.943 38.000 -0.049 0.000 1.338 138 I HN 0.688 nan 8.210 nan 0.000 0.456 139 S N 2.750 118.404 115.700 -0.077 0.000 2.556 139 S HA 0.995 5.465 4.470 -0.001 0.000 0.271 139 S C -0.484 173.997 174.600 -0.199 0.000 1.135 139 S CA -0.745 57.342 58.200 -0.189 0.000 0.858 139 S CB 2.210 65.268 63.200 -0.237 0.000 1.114 139 S HN 1.187 nan 8.310 nan 0.000 0.468 140 G N 0.037 108.620 108.800 -0.361 0.000 2.315 140 G HA2 0.378 4.338 3.960 -0.001 0.000 0.294 140 G HA3 0.378 4.338 3.960 -0.001 0.000 0.294 140 G C -1.653 172.983 174.900 -0.439 0.000 1.300 140 G CA -0.848 44.056 45.100 -0.328 0.000 0.843 140 G HN 0.639 nan 8.290 nan 0.000 0.527 141 W N 1.519 122.766 121.300 -0.089 0.000 2.937 141 W HA 0.427 5.086 4.660 -0.001 0.000 0.435 141 W C 1.029 177.562 176.519 0.023 0.000 0.912 141 W CA -0.252 57.020 57.345 -0.121 0.000 2.209 141 W CB 0.809 30.073 29.460 -0.325 0.000 1.144 141 W HN 0.801 nan 8.180 nan 0.000 0.762 142 G N 1.344 110.250 108.800 0.177 0.000 2.634 142 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.255 142 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.255 142 G C 0.178 175.100 174.900 0.036 0.000 1.205 142 G CA -0.320 44.884 45.100 0.175 0.000 0.884 142 G HN 0.016 nan 8.290 nan 0.000 0.549 143 N N -1.164 117.438 118.700 -0.163 0.000 2.329 143 N HA 0.006 4.746 4.740 -0.001 0.000 0.237 143 N C 1.350 176.716 175.510 -0.240 0.000 1.258 143 N CA 0.862 53.593 53.050 -0.533 0.000 0.866 143 N CB 0.795 38.894 38.487 -0.647 0.000 1.102 143 N HN 0.494 nan 8.380 nan 0.000 0.440 144 T N -0.405 114.020 114.554 -0.215 0.000 3.132 144 T HA 0.346 4.695 4.350 -0.001 0.000 0.274 144 T C 0.281 174.930 174.700 -0.084 0.000 1.011 144 T CA -0.307 61.727 62.100 -0.110 0.000 0.899 144 T CB -0.488 68.338 68.868 -0.071 0.000 1.089 144 T HN 0.265 nan 8.240 nan 0.000 0.543 145 L N 0.871 122.030 121.223 -0.107 0.000 2.385 145 L HA 0.492 4.831 4.340 -0.001 0.000 0.273 145 L C 0.968 177.784 176.870 -0.089 0.000 0.990 145 L CA -0.886 53.917 54.840 -0.062 0.000 0.821 145 L CB 2.199 44.243 42.059 -0.025 0.000 1.279 145 L HN -0.032 nan 8.230 nan 0.000 0.412 146 S N 1.893 117.520 115.700 -0.122 0.000 2.399 146 S HA 0.055 4.525 4.470 -0.001 0.000 0.231 146 S C 0.096 174.387 174.600 -0.514 0.000 1.022 146 S CA 1.366 59.391 58.200 -0.292 0.000 0.983 146 S CB -0.082 62.886 63.200 -0.386 0.000 0.803 146 S HN 0.358 nan 8.310 nan 0.000 0.480 147 F N 0.195 120.236 119.950 0.152 0.000 2.540 147 F HA 0.611 5.138 4.527 -0.000 0.000 0.317 147 F C 0.702 176.543 175.800 0.069 0.000 1.104 147 F CA -0.376 57.701 58.000 0.129 0.000 0.913 147 F CB 1.704 40.757 39.000 0.088 0.000 1.170 147 F HN 0.239 nan 8.300 nan 0.000 0.450 148 G N 1.141 110.081 108.800 0.233 0.000 2.795 148 G HA2 0.319 4.279 3.960 -0.001 0.000 0.664 148 G HA3 0.319 4.279 3.960 -0.001 0.000 0.664 148 G C -1.432 173.507 174.900 0.064 0.000 1.381 148 G CA -0.594 44.587 45.100 0.136 0.000 0.853 148 G HN 1.285 nan 8.290 nan 0.000 0.545 149 A N -0.049 122.803 122.820 0.054 0.000 2.342 149 A HA 0.770 5.089 4.320 -0.001 0.000 0.323 149 A C -0.359 177.221 177.584 -0.006 0.000 1.125 149 A CA 0.496 52.532 52.037 -0.001 0.000 0.785 149 A CB 1.951 21.039 19.000 0.146 0.000 1.221 149 A HN 1.493 nan 8.150 nan 0.000 0.463 150 D N 1.471 121.798 120.400 -0.123 0.000 2.527 150 D HA 0.255 4.894 4.640 -0.001 0.000 0.242 150 D C -1.735 174.515 176.300 -0.083 0.000 1.285 150 D CA -0.073 53.905 54.000 -0.036 0.000 0.886 150 D CB -0.121 40.668 40.800 -0.020 0.000 1.402 150 D HN 0.356 nan 8.370 nan 0.000 0.528 151 Y N 1.957 122.284 120.300 0.044 0.000 2.335 151 Y HA 0.387 4.936 4.550 -0.001 0.000 0.331 151 Y C -1.444 174.485 175.900 0.048 0.000 1.094 151 Y CA -1.232 56.898 58.100 0.050 0.000 1.253 151 Y CB 0.640 39.134 38.460 0.056 0.000 1.203 151 Y HN 0.197 nan 8.280 nan 0.000 0.508 152 P HA 0.151 nan 4.420 nan 0.000 0.277 152 P C -0.341 177.061 177.300 0.170 0.000 1.240 152 P CA -0.288 62.892 63.100 0.133 0.000 0.798 152 P CB 1.288 33.035 31.700 0.079 0.000 0.979 153 D N -0.312 120.160 120.400 0.121 0.000 2.201 153 D HA -0.003 4.636 4.640 -0.001 0.000 0.209 153 D C 0.206 176.607 176.300 0.167 0.000 0.961 153 D CA 1.091 55.152 54.000 0.102 0.000 0.861 153 D CB 0.186 41.024 40.800 0.064 0.000 0.997 153 D HN 0.512 nan 8.370 nan 0.000 0.486 154 E N 0.254 120.501 120.200 0.079 0.000 2.283 154 E HA 0.302 4.651 4.350 -0.001 0.000 0.267 154 E C -0.486 175.930 176.600 -0.308 0.000 1.045 154 E CA -0.957 55.360 56.400 -0.139 0.000 0.884 154 E CB 1.781 31.378 29.700 -0.172 0.000 1.106 154 E HN -0.090 nan 8.360 nan 0.000 0.408 155 L N 2.529 123.330 121.223 -0.704 0.000 2.410 155 L HA 0.092 4.431 4.340 -0.001 0.000 0.273 155 L C -0.621 175.865 176.870 -0.641 0.000 1.152 155 L CA 0.322 54.506 54.840 -1.093 0.000 0.855 155 L CB 0.059 41.509 42.059 -1.014 0.000 1.129 155 L HN 0.265 nan 8.230 nan 0.000 0.463 156 K N 3.846 123.878 120.400 -0.613 0.000 2.123 156 K HA 0.556 4.875 4.320 -0.001 0.000 0.248 156 K C -1.029 175.298 176.600 -0.456 0.000 0.969 156 K CA -0.384 55.651 56.287 -0.420 0.000 0.882 156 K CB 1.611 33.937 32.500 -0.290 0.000 1.080 156 K HN 0.627 nan 8.250 nan 0.000 0.441 157 c N 1.573 119.834 118.600 -0.564 0.000 2.712 157 c HA 0.648 5.218 4.570 -0.001 0.000 0.308 157 c C -1.113 172.656 174.090 -0.536 0.000 1.201 157 c CA -0.828 55.121 56.329 -0.634 0.000 1.554 157 c CB 1.347 43.273 42.510 -0.973 0.000 2.117 157 c HN 0.683 nan 8.230 nan 0.000 0.480 158 L N 3.149 124.246 121.223 -0.210 0.000 2.436 158 L HA 0.577 4.916 4.340 -0.001 0.000 0.268 158 L C -1.252 175.683 176.870 0.109 0.000 0.974 158 L CA 0.166 55.019 54.840 0.021 0.000 0.826 158 L CB 1.682 43.769 42.059 0.047 0.000 1.291 158 L HN 0.610 nan 8.230 nan 0.000 0.406 159 D N 4.545 125.085 120.400 0.233 0.000 2.225 159 D HA 0.722 5.362 4.640 -0.001 0.000 0.248 159 D C -0.656 175.764 176.300 0.199 0.000 1.096 159 D CA 0.111 54.222 54.000 0.186 0.000 0.863 159 D CB 2.010 42.930 40.800 0.201 0.000 1.156 159 D HN 0.752 nan 8.370 nan 0.000 0.450 160 A N 3.232 126.079 122.820 0.045 0.000 2.589 160 A HA 0.646 4.965 4.320 -0.001 0.000 0.296 160 A C -2.953 174.500 177.584 -0.218 0.000 1.062 160 A CA -1.324 50.617 52.037 -0.160 0.000 0.686 160 A CB 2.108 20.966 19.000 -0.237 0.000 1.282 160 A HN 0.222 nan 8.150 nan 0.000 0.404 161 P HA 0.452 nan 4.420 nan 0.000 0.286 161 P C -0.588 176.608 177.300 -0.172 0.000 1.261 161 P CA -0.438 62.544 63.100 -0.197 0.000 0.821 161 P CB 1.229 32.821 31.700 -0.179 0.000 1.013 162 V N 3.925 123.796 119.914 -0.072 0.000 2.427 162 V HA 0.081 4.201 4.120 -0.001 0.000 0.268 162 V C 0.737 176.832 176.094 0.002 0.000 1.046 162 V CA -0.071 62.230 62.300 0.003 0.000 0.970 162 V CB -0.496 31.366 31.823 0.064 0.000 1.001 162 V HN 0.353 nan 8.190 nan 0.000 0.476 163 L N 4.594 125.823 121.223 0.010 0.000 2.436 163 L HA 0.361 4.700 4.340 -0.001 0.000 0.265 163 L C 1.218 178.118 176.870 0.051 0.000 1.168 163 L CA -0.319 54.530 54.840 0.014 0.000 0.815 163 L CB 0.923 42.986 42.059 0.005 0.000 1.109 163 L HN 0.788 nan 8.230 nan 0.000 0.462 164 T N -2.034 112.541 114.554 0.035 0.000 2.802 164 T HA -0.037 4.312 4.350 -0.001 0.000 0.305 164 T C 0.754 175.489 174.700 0.058 0.000 1.053 164 T CA -0.252 61.872 62.100 0.039 0.000 1.058 164 T CB 0.985 69.868 68.868 0.025 0.000 0.988 164 T HN 0.722 nan 8.240 nan 0.000 0.539 165 Q N 0.487 120.321 119.800 0.057 0.000 2.170 165 Q HA -0.119 4.220 4.340 -0.001 0.000 0.203 165 Q C 2.361 178.399 176.000 0.063 0.000 0.976 165 Q CA 1.487 57.332 55.803 0.069 0.000 0.858 165 Q CB -0.621 28.150 28.738 0.056 0.000 0.907 165 Q HN 0.923 nan 8.270 nan 0.000 0.433 166 A N 0.866 123.714 122.820 0.047 0.000 1.897 166 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 166 A C 1.730 179.340 177.584 0.042 0.000 1.181 166 A CA 1.342 53.404 52.037 0.041 0.000 0.620 166 A CB -0.426 18.591 19.000 0.030 0.000 0.821 166 A HN 0.463 nan 8.150 nan 0.000 0.443 167 E N -1.089 119.135 120.200 0.039 0.000 2.209 167 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 167 E C 1.945 178.573 176.600 0.048 0.000 0.993 167 E CA 1.015 57.436 56.400 0.034 0.000 0.819 167 E CB -0.315 29.402 29.700 0.029 0.000 0.745 167 E HN 0.677 nan 8.360 nan 0.000 0.477 168 c N 0.670 119.314 118.600 0.074 0.000 2.522 168 c HA -0.008 4.561 4.570 -0.001 0.000 0.280 168 c C 2.352 176.530 174.090 0.147 0.000 1.303 168 c CA 0.571 56.968 56.329 0.113 0.000 1.709 168 c CB -0.391 42.190 42.510 0.117 0.000 2.071 168 c HN 0.292 nan 8.230 nan 0.000 0.492 169 K N 0.724 121.194 120.400 0.117 0.000 2.147 169 K HA -0.048 4.271 4.320 -0.001 0.000 0.205 169 K C 2.025 178.681 176.600 0.094 0.000 1.049 169 K CA 1.474 57.834 56.287 0.121 0.000 0.936 169 K CB -0.219 32.336 32.500 0.092 0.000 0.722 169 K HN 0.538 nan 8.250 nan 0.000 0.446 170 A N 0.431 123.284 122.820 0.055 0.000 2.014 170 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 170 A C 2.023 179.593 177.584 -0.025 0.000 1.163 170 A CA 1.282 53.331 52.037 0.020 0.000 0.652 170 A CB -0.159 18.848 19.000 0.012 0.000 0.808 170 A HN 0.116 nan 8.150 nan 0.000 0.449 171 S N -1.710 113.961 115.700 -0.048 0.000 2.414 171 S HA 0.032 4.501 4.470 -0.001 0.000 0.227 171 S C -0.164 174.150 174.600 -0.477 0.000 1.022 171 S CA 0.678 58.726 58.200 -0.253 0.000 0.958 171 S CB -0.232 62.811 63.200 -0.262 0.000 0.797 171 S HN 0.625 nan 8.310 nan 0.000 0.493 172 Y N 0.811 121.145 120.300 0.058 0.000 2.584 172 Y HA 0.383 4.933 4.550 -0.001 0.000 0.358 172 Y C -2.944 173.020 175.900 0.107 0.000 1.028 172 Y CA -2.809 55.359 58.100 0.114 0.000 1.148 172 Y CB 0.275 38.864 38.460 0.215 0.000 1.126 172 Y HN 0.005 nan 8.280 nan 0.000 0.658 173 P HA 0.083 nan 4.420 nan 0.000 0.263 173 P C 1.024 178.394 177.300 0.116 0.000 1.195 173 P CA 1.566 64.731 63.100 0.108 0.000 0.762 173 P CB 0.715 32.450 31.700 0.058 0.000 0.799 174 G N 3.107 111.970 108.800 0.105 0.000 2.179 174 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 174 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 174 G C 1.111 176.068 174.900 0.096 0.000 0.977 174 G CA 0.017 45.166 45.100 0.083 0.000 0.641 174 G HN 0.498 nan 8.290 nan 0.000 0.533 175 K N -0.476 120.020 120.400 0.160 0.000 2.367 175 K HA 0.313 4.632 4.320 -0.001 0.000 0.195 175 K C 0.864 177.595 176.600 0.218 0.000 1.060 175 K CA 0.011 56.403 56.287 0.175 0.000 1.022 175 K CB 0.595 33.273 32.500 0.296 0.000 0.894 175 K HN 0.375 nan 8.250 nan 0.000 0.540 176 I N 3.665 124.365 120.570 0.217 0.000 2.291 176 I HA 0.028 4.197 4.170 -0.001 0.000 0.292 176 I C 1.013 177.218 176.117 0.147 0.000 1.064 176 I CA -0.001 61.423 61.300 0.207 0.000 1.269 176 I CB 0.303 38.413 38.000 0.184 0.000 1.418 176 I HN 0.042 nan 8.210 nan 0.000 0.485 177 T N 2.620 117.261 114.554 0.146 0.000 2.810 177 T HA 0.233 4.582 4.350 -0.001 0.000 0.277 177 T C 1.173 175.940 174.700 0.113 0.000 0.973 177 T CA -0.566 61.598 62.100 0.107 0.000 0.949 177 T CB 1.006 69.927 68.868 0.090 0.000 1.075 177 T HN 0.436 nan 8.240 nan 0.000 0.537 178 N N 0.626 119.375 118.700 0.081 0.000 2.453 178 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 178 N C 1.932 177.501 175.510 0.099 0.000 1.041 178 N CA 1.258 54.351 53.050 0.071 0.000 0.900 178 N CB -0.487 38.017 38.487 0.028 0.000 0.961 178 N HN 0.805 nan 8.380 nan 0.000 0.443 179 S N -0.854 114.927 115.700 0.135 0.000 2.562 179 S HA 0.143 4.612 4.470 -0.001 0.000 0.221 179 S C 0.750 175.517 174.600 0.278 0.000 0.975 179 S CA -0.071 58.259 58.200 0.217 0.000 0.918 179 S CB 0.033 63.385 63.200 0.253 0.000 0.772 179 S HN 0.086 nan 8.310 nan 0.000 0.531 180 M N 1.346 121.098 119.600 0.254 0.000 2.578 180 M HA 0.687 5.166 4.480 -0.001 0.000 0.321 180 M C -0.966 175.554 176.300 0.367 0.000 1.182 180 M CA -1.063 54.406 55.300 0.281 0.000 0.965 180 M CB 2.059 34.785 32.600 0.210 0.000 1.694 180 M HN 0.349 nan 8.290 nan 0.000 0.461 181 F N -0.807 119.186 119.950 0.072 0.000 2.693 181 F HA 0.721 5.247 4.527 -0.001 0.000 0.309 181 F C -1.862 173.984 175.800 0.077 0.000 1.129 181 F CA -1.614 56.422 58.000 0.060 0.000 0.948 181 F CB 0.612 39.646 39.000 0.056 0.000 1.315 181 F HN 0.512 nan 8.300 nan 0.000 0.447 182 c N 2.031 120.623 118.600 -0.015 0.000 2.358 182 c HA 0.841 5.410 4.570 -0.001 0.000 0.342 182 c C -0.290 173.738 174.090 -0.104 0.000 1.234 182 c CA -0.677 55.602 56.329 -0.084 0.000 1.969 182 c CB 0.926 43.441 42.510 0.008 0.000 2.346 182 c HN 0.661 nan 8.230 nan 0.000 0.525 183 V N 3.794 123.634 119.914 -0.123 0.000 2.445 183 V HA 0.337 4.456 4.120 -0.001 0.000 0.283 183 V C -0.886 175.108 176.094 -0.166 0.000 1.014 183 V CA -0.215 61.956 62.300 -0.215 0.000 0.852 183 V CB 0.376 31.910 31.823 -0.483 0.000 1.021 183 V HN 0.723 nan 8.190 nan 0.000 0.435 184 F N 4.140 124.112 119.950 0.036 0.000 2.391 184 F HA 0.442 4.969 4.527 -0.001 0.000 0.359 184 F C 1.319 177.140 175.800 0.035 0.000 1.122 184 F CA -0.616 57.404 58.000 0.032 0.000 1.120 184 F CB 1.402 40.420 39.000 0.031 0.000 1.142 184 F HN 0.311 nan 8.300 nan 0.000 0.483 185 L N 1.893 123.215 121.223 0.166 0.000 2.349 185 L HA -0.178 4.161 4.340 -0.001 0.000 0.220 185 L C 1.320 178.258 176.870 0.114 0.000 1.130 185 L CA 1.195 56.099 54.840 0.107 0.000 0.791 185 L CB -0.355 41.744 42.059 0.067 0.000 0.918 185 L HN 0.623 nan 8.230 nan 0.000 0.444 186 E N 0.043 120.329 120.200 0.143 0.000 2.478 186 E HA 0.180 4.529 4.350 -0.001 0.000 0.194 186 E C 0.867 177.523 176.600 0.093 0.000 1.045 186 E CA 0.460 56.917 56.400 0.095 0.000 0.868 186 E CB -0.006 29.735 29.700 0.069 0.000 0.885 186 E HN 0.326 nan 8.360 nan 0.000 0.505 187 G N 2.217 111.102 108.800 0.141 0.000 3.445 187 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.634 187 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.634 187 G C -0.743 174.209 174.900 0.085 0.000 0.909 187 G CA -0.168 45.014 45.100 0.137 0.000 0.740 187 G HN 0.148 nan 8.290 nan 0.000 0.441 188 K N 0.558 121.010 120.400 0.086 0.000 6.729 188 K HA -0.078 4.242 4.320 -0.001 0.000 0.698 188 K C -0.325 176.420 176.600 0.242 0.000 2.405 188 K CA 1.650 58.023 56.287 0.144 0.000 1.737 188 K CB -0.087 32.472 32.500 0.098 0.000 1.870 188 K HN 1.016 nan 8.250 nan 0.000 0.294 189 D N -0.112 120.376 120.400 0.146 0.000 2.742 189 D HA 0.170 4.810 4.640 -0.001 0.000 0.262 189 D C -1.070 175.270 176.300 0.067 0.000 1.240 189 D CA -0.009 54.060 54.000 0.115 0.000 0.752 189 D CB 1.332 42.182 40.800 0.084 0.000 1.290 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.182 115.562 115.700 0.075 0.000 2.592 190 S HA 0.633 5.102 4.470 -0.001 0.000 0.271 190 S C 0.246 174.840 174.600 -0.010 0.000 1.326 190 S CA -0.454 57.773 58.200 0.045 0.000 1.024 190 S CB 1.269 64.528 63.200 0.097 0.000 0.921 190 S HN 0.608 nan 8.310 nan 0.000 0.527 191 c N 0.900 119.495 118.600 -0.007 0.000 3.301 191 c HA 0.569 5.138 4.570 -0.001 0.000 0.367 191 c C -0.740 173.370 174.090 0.032 0.000 1.980 191 c CA -0.510 55.803 56.329 -0.027 0.000 1.349 191 c CB 1.188 43.659 42.510 -0.065 0.000 2.412 191 c HN 1.011 nan 8.230 nan 0.000 0.451 192 Q N 0.576 120.406 119.800 0.049 0.000 2.315 192 Q HA 0.345 4.684 4.340 -0.001 0.000 0.289 192 Q C 0.661 176.827 176.000 0.276 0.000 1.044 192 Q CA 1.337 57.233 55.803 0.155 0.000 0.920 192 Q CB 0.136 28.988 28.738 0.189 0.000 1.214 192 Q HN 0.631 nan 8.270 nan 0.000 0.392 193 R N 1.405 122.069 120.500 0.274 0.000 3.653 193 R HA -0.204 4.135 4.340 -0.001 0.000 0.485 193 R C -0.220 176.265 176.300 0.307 0.000 0.840 193 R CA 1.384 57.676 56.100 0.322 0.000 1.409 193 R CB -1.259 29.298 30.300 0.428 0.000 2.089 193 R HN 0.750 nan 8.270 nan 0.000 0.482 194 D N 0.281 120.807 120.400 0.211 0.000 2.333 194 D HA 0.203 4.843 4.640 -0.001 0.000 0.208 194 D C 0.756 177.137 176.300 0.134 0.000 0.984 194 D CA 1.036 55.133 54.000 0.162 0.000 0.873 194 D CB 0.042 40.902 40.800 0.100 0.000 0.935 194 D HN 0.520 nan 8.370 nan 0.000 0.521 195 A N -0.210 122.691 122.820 0.135 0.000 2.555 195 A HA 0.379 4.699 4.320 -0.001 0.000 0.233 195 A C 1.633 179.229 177.584 0.019 0.000 1.060 195 A CA 0.944 53.049 52.037 0.113 0.000 0.759 195 A CB -0.044 19.110 19.000 0.256 0.000 0.995 195 A HN 0.380 nan 8.150 nan 0.000 0.506 196 G N 1.066 109.860 108.800 -0.011 0.000 2.234 196 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.260 196 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.260 196 G C 1.054 175.975 174.900 0.035 0.000 0.987 196 G CA 0.727 45.803 45.100 -0.039 0.000 0.625 196 G HN 2.008 nan 8.290 nan 0.000 0.532 197 G N 0.338 109.184 108.800 0.077 0.000 2.653 197 G HA2 0.586 4.546 3.960 -0.001 0.000 0.265 197 G HA3 0.586 4.546 3.960 -0.001 0.000 0.265 197 G C -2.365 172.611 174.900 0.128 0.000 1.237 197 G CA -0.340 44.824 45.100 0.107 0.000 0.946 197 G HN 0.333 nan 8.290 nan 0.000 0.522 198 P HA 0.423 nan 4.420 nan 0.000 0.292 198 P C -0.858 176.499 177.300 0.095 0.000 1.283 198 P CA -0.634 62.556 63.100 0.151 0.000 0.835 198 P CB 2.006 33.875 31.700 0.282 0.000 1.017 199 V N 3.918 123.862 119.914 0.050 0.000 2.349 199 V HA 0.263 4.382 4.120 -0.001 0.000 0.284 199 V C -0.160 175.930 176.094 -0.008 0.000 1.014 199 V CA -0.576 61.700 62.300 -0.040 0.000 0.826 199 V CB 1.794 33.512 31.823 -0.174 0.000 1.009 199 V HN 0.249 nan 8.190 nan 0.000 0.431 200 V N 4.286 124.194 119.914 -0.009 0.000 2.459 200 V HA 0.480 4.599 4.120 -0.001 0.000 0.295 200 V C -0.307 175.773 176.094 -0.022 0.000 1.029 200 V CA -0.351 61.930 62.300 -0.032 0.000 0.874 200 V CB 1.821 33.614 31.823 -0.049 0.000 0.985 200 V HN 0.933 nan 8.190 nan 0.000 0.438 201 c N 3.905 122.486 118.600 -0.031 0.000 2.383 201 c HA 0.406 4.975 4.570 -0.001 0.000 0.330 201 c C 0.524 174.595 174.090 -0.031 0.000 1.168 201 c CA -1.281 55.033 56.329 -0.026 0.000 1.374 201 c CB -0.177 42.316 42.510 -0.027 0.000 2.014 201 c HN 1.098 nan 8.230 nan 0.000 0.439 202 N N 2.090 120.778 118.700 -0.020 0.000 2.688 202 N HA -0.161 4.579 4.740 -0.001 0.000 0.258 202 N C 1.008 176.501 175.510 -0.029 0.000 1.016 202 N CA 0.876 53.914 53.050 -0.019 0.000 0.747 202 N CB -0.779 37.694 38.487 -0.024 0.000 0.895 202 N HN 1.475 nan 8.380 nan 0.000 0.543 203 G N -1.187 107.592 108.800 -0.035 0.000 2.155 203 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.257 203 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.257 203 G C 0.000 174.850 174.900 -0.084 0.000 0.983 203 G CA 1.041 46.108 45.100 -0.055 0.000 0.676 203 G HN 0.594 nan 8.290 nan 0.000 0.528 210 Q N 1.752 121.582 119.800 0.051 0.000 2.212 210 Q HA 0.439 4.778 4.340 -0.001 0.000 0.199 210 Q C 0.721 176.859 176.000 0.229 0.000 0.950 210 Q CA 1.074 56.928 55.803 0.085 0.000 0.863 210 Q CB 0.875 29.638 28.738 0.043 0.000 0.944 210 Q HN 0.752 nan 8.270 nan 0.000 0.465 211 G N -0.749 108.204 108.800 0.255 0.000 2.690 211 G HA2 0.528 4.487 3.960 -0.001 0.000 0.291 211 G HA3 0.528 4.487 3.960 -0.001 0.000 0.291 211 G C -1.534 173.506 174.900 0.233 0.000 1.403 211 G CA -0.449 44.863 45.100 0.353 0.000 0.864 211 G HN -0.077 nan 8.290 nan 0.000 0.480 212 V N 0.665 120.738 119.914 0.265 0.000 2.487 212 V HA 0.367 4.486 4.120 -0.001 0.000 0.298 212 V C 0.368 176.619 176.094 0.261 0.000 1.028 212 V CA -0.820 61.602 62.300 0.203 0.000 0.860 212 V CB 1.578 33.472 31.823 0.118 0.000 0.991 212 V HN 0.636 nan 8.190 nan 0.000 0.427 213 V N 3.890 123.958 119.914 0.256 0.000 2.509 213 V HA 0.082 4.201 4.120 -0.001 0.000 0.297 213 V C 1.043 177.140 176.094 0.006 0.000 1.014 213 V CA 1.262 63.632 62.300 0.116 0.000 1.127 213 V CB 0.566 32.468 31.823 0.132 0.000 0.925 213 V HN 1.097 nan 8.190 nan 0.000 0.480 214 S N 4.855 120.457 115.700 -0.164 0.000 3.414 214 S HA 0.401 4.871 4.470 -0.001 0.000 0.193 214 S C -0.063 174.620 174.600 0.140 0.000 0.825 214 S CA 0.040 58.303 58.200 0.105 0.000 0.837 214 S CB 0.574 63.847 63.200 0.123 0.000 0.940 214 S HN 0.887 nan 8.310 nan 0.000 0.639 215 W N 0.225 121.355 121.300 -0.283 0.000 2.940 215 W HA 0.667 5.326 4.660 -0.002 0.000 0.394 215 W C -0.486 175.825 176.519 -0.346 0.000 1.155 215 W CA -0.445 56.727 57.345 -0.289 0.000 1.165 215 W CB 0.372 29.673 29.460 -0.264 0.000 1.492 215 W HN 0.716 nan 8.180 nan 0.000 0.593 216 G N -0.052 108.719 108.800 -0.048 0.000 2.338 216 G HA2 0.359 4.318 3.960 -0.001 0.000 0.295 216 G HA3 0.359 4.318 3.960 -0.001 0.000 0.295 216 G C -2.367 172.620 174.900 0.146 0.000 1.461 216 G CA -0.938 44.037 45.100 -0.209 0.000 0.817 216 G HN 0.980 nan 8.290 nan 0.000 0.556 220 c N -0.380 117.825 118.600 -0.658 0.000 3.025 220 c HA 0.675 5.244 4.570 -0.001 0.000 0.240 220 c C -1.425 172.658 174.090 -0.011 0.000 2.061 220 c CA -0.607 55.585 56.329 -0.228 0.000 1.571 220 c CB -1.629 40.780 42.510 -0.167 0.000 3.075 220 c HN 0.488 nan 8.230 nan 0.000 0.479 221 W N 0.306 121.589 121.300 -0.029 0.000 3.710 221 W HA 0.218 4.878 4.660 -0.000 0.000 0.288 221 W C -0.691 175.856 176.519 0.047 0.000 1.151 221 W CA -1.463 55.891 57.345 0.015 0.000 1.121 221 W CB 0.131 29.630 29.460 0.065 0.000 1.288 221 W HN 0.089 nan 8.180 nan 0.000 0.569 222 K N 3.413 123.942 120.400 0.216 0.000 2.484 222 K HA 0.026 4.346 4.320 -0.001 0.000 0.280 222 K C 0.967 177.643 176.600 0.125 0.000 1.013 222 K CA 1.157 57.523 56.287 0.133 0.000 1.029 222 K CB 0.124 32.667 32.500 0.071 0.000 0.902 222 K HN 0.545 nan 8.250 nan 0.000 0.481 223 N N 2.156 120.904 118.700 0.080 0.000 2.828 223 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 223 N C -1.071 174.404 175.510 -0.058 0.000 1.044 223 N CA 0.887 53.944 53.050 0.012 0.000 0.851 223 N CB -0.439 38.041 38.487 -0.011 0.000 1.136 223 N HN 0.606 nan 8.380 nan 0.000 0.572 224 R N 0.140 120.664 120.500 0.040 0.000 2.724 224 R HA 0.340 4.679 4.340 -0.001 0.000 0.284 224 R C -2.429 173.955 176.300 0.138 0.000 1.481 224 R CA -1.401 54.714 56.100 0.026 0.000 1.652 224 R CB 0.718 31.135 30.300 0.195 0.000 1.175 224 R HN 0.176 nan 8.270 nan 0.000 0.613 225 P HA 0.090 nan 4.420 nan 0.000 0.274 225 P C 0.483 177.811 177.300 0.046 0.000 1.231 225 P CA -0.101 63.055 63.100 0.094 0.000 0.790 225 P CB 0.925 32.661 31.700 0.060 0.000 0.951 226 G N 0.773 109.557 108.800 -0.027 0.000 2.559 226 G HA2 0.329 4.288 3.960 -0.001 0.000 0.235 226 G HA3 0.329 4.288 3.960 -0.001 0.000 0.235 226 G C -0.431 174.155 174.900 -0.522 0.000 1.266 226 G CA -0.290 44.630 45.100 -0.298 0.000 0.847 226 G HN 0.368 nan 8.290 nan 0.000 0.583 227 V N 1.661 120.944 119.914 -1.053 0.000 2.581 227 V HA 0.554 4.674 4.120 -0.001 0.000 0.303 227 V C -0.904 174.529 176.094 -1.101 0.000 1.041 227 V CA -0.589 61.080 62.300 -1.051 0.000 0.907 227 V CB 1.261 32.084 31.823 -1.667 0.000 0.994 227 V HN 0.649 nan 8.190 nan 0.000 0.442 228 Y N 0.313 120.296 120.300 -0.528 0.000 2.524 228 Y HA 0.498 5.047 4.550 -0.001 0.000 0.347 228 Y C 0.557 176.401 175.900 -0.094 0.000 1.005 228 Y CA -0.876 56.998 58.100 -0.376 0.000 1.025 228 Y CB 2.039 40.111 38.460 -0.646 0.000 1.275 228 Y HN 0.532 nan 8.280 nan 0.000 0.460 229 T N 2.254 116.943 114.554 0.225 0.000 2.851 229 T HA 0.117 4.466 4.350 -0.001 0.000 0.298 229 T C -0.048 174.945 174.700 0.489 0.000 0.977 229 T CA -0.656 61.624 62.100 0.300 0.000 1.126 229 T CB 0.286 69.246 68.868 0.153 0.000 0.916 229 T HN 0.387 nan 8.240 nan 0.000 0.529 230 K N 3.859 124.566 120.400 0.511 0.000 2.171 230 K HA 0.197 4.516 4.320 -0.001 0.000 0.274 230 K C 1.090 177.897 176.600 0.346 0.000 1.110 230 K CA -0.307 56.201 56.287 0.368 0.000 0.952 230 K CB -0.175 32.429 32.500 0.173 0.000 1.309 230 K HN 0.386 nan 8.250 nan 0.000 0.414 231 V N 4.136 124.238 119.914 0.314 0.000 2.380 231 V HA -0.308 3.811 4.120 -0.001 0.000 0.251 231 V C 1.714 177.981 176.094 0.289 0.000 1.063 231 V CA 1.729 64.214 62.300 0.308 0.000 1.055 231 V CB -0.860 31.093 31.823 0.217 0.000 0.657 231 V HN 0.796 nan 8.190 nan 0.000 0.455 232 Y N 2.056 122.401 120.300 0.075 0.000 2.298 232 Y HA -0.252 4.297 4.550 -0.001 0.000 0.287 232 Y C 2.124 178.022 175.900 -0.003 0.000 1.164 232 Y CA 1.876 59.984 58.100 0.013 0.000 1.229 232 Y CB -0.335 38.088 38.460 -0.062 0.000 0.977 232 Y HN 0.357 nan 8.280 nan 0.000 0.538 233 N N -1.208 117.453 118.700 -0.064 0.000 2.521 233 N HA -0.076 4.664 4.740 -0.001 0.000 0.188 233 N C -0.140 175.015 175.510 -0.591 0.000 1.146 233 N CA 0.925 53.749 53.050 -0.377 0.000 0.893 233 N CB -0.213 37.988 38.487 -0.476 0.000 0.975 233 N HN 0.501 nan 8.380 nan 0.000 0.451 234 Y N -1.877 118.418 120.300 -0.009 0.000 2.626 234 Y HA 0.276 4.825 4.550 -0.001 0.000 0.248 234 Y C 1.626 177.615 175.900 0.149 0.000 1.147 234 Y CA -0.281 57.900 58.100 0.135 0.000 1.219 234 Y CB 0.248 38.835 38.460 0.212 0.000 1.279 234 Y HN -0.220 nan 8.280 nan 0.000 0.541 235 V N 0.364 120.325 119.914 0.079 0.000 2.282 235 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 235 V C 1.776 177.883 176.094 0.022 0.000 1.057 235 V CA 2.413 64.726 62.300 0.021 0.000 1.032 235 V CB -0.188 31.570 31.823 -0.108 0.000 0.645 235 V HN 0.410 nan 8.190 nan 0.000 0.447 236 D N -1.392 119.015 120.400 0.011 0.000 2.077 236 D HA -0.236 4.404 4.640 -0.001 0.000 0.193 236 D C 1.678 178.021 176.300 0.072 0.000 0.989 236 D CA 1.728 55.737 54.000 0.016 0.000 0.831 236 D CB -0.476 40.330 40.800 0.010 0.000 0.979 236 D HN 0.624 nan 8.370 nan 0.000 0.449 237 W N 1.905 123.212 121.300 0.011 0.000 2.290 237 W HA -0.254 4.406 4.660 -0.001 0.000 0.311 237 W C 2.154 178.666 176.519 -0.010 0.000 1.238 237 W CA 1.677 59.046 57.345 0.040 0.000 1.255 237 W CB -0.528 29.046 29.460 0.189 0.000 1.145 237 W HN -0.052 nan 8.180 nan 0.000 0.506 238 I N 0.415 120.981 120.570 -0.006 0.000 2.142 238 I HA -0.339 3.830 4.170 -0.001 0.000 0.240 238 I C 2.519 178.396 176.117 -0.400 0.000 1.078 238 I CA 1.892 63.015 61.300 -0.296 0.000 1.343 238 I CB -0.780 37.207 38.000 -0.022 0.000 1.046 238 I HN -0.093 nan 8.210 nan 0.000 0.405 239 K N 0.579 120.839 120.400 -0.233 0.000 2.103 239 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 239 K C 1.371 177.803 176.600 -0.279 0.000 1.048 239 K CA 1.924 58.070 56.287 -0.235 0.000 0.930 239 K CB -0.172 32.246 32.500 -0.136 0.000 0.716 239 K HN 0.502 nan 8.250 nan 0.000 0.444 240 D N -1.694 118.547 120.400 -0.266 0.000 2.379 240 D HA -0.024 4.615 4.640 -0.001 0.000 0.208 240 D C 1.219 177.321 176.300 -0.329 0.000 1.065 240 D CA 0.460 54.316 54.000 -0.241 0.000 0.848 240 D CB 0.011 40.727 40.800 -0.140 0.000 0.949 240 D HN -0.134 nan 8.370 nan 0.000 0.509 241 T N 0.513 114.746 114.554 -0.535 0.000 2.942 241 T HA 0.129 4.478 4.350 -0.001 0.000 0.265 241 T C 1.933 176.263 174.700 -0.617 0.000 1.062 241 T CA 0.407 62.139 62.100 -0.614 0.000 1.139 241 T CB -0.042 68.213 68.868 -1.022 0.000 0.883 241 T HN 0.168 nan 8.240 nan 0.000 0.468 242 I N 1.242 121.322 120.570 -0.816 0.000 2.252 242 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 242 I C 2.866 178.741 176.117 -0.403 0.000 1.102 242 I CA 0.927 61.643 61.300 -0.974 0.000 1.385 242 I CB -0.413 36.959 38.000 -1.046 0.000 1.064 242 I HN 0.184 nan 8.210 nan 0.000 0.414 243 A N 0.897 123.535 122.820 -0.302 0.000 1.858 243 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 243 A C 2.390 179.914 177.584 -0.100 0.000 1.190 243 A CA 1.708 53.649 52.037 -0.161 0.000 0.617 243 A CB -0.854 18.061 19.000 -0.141 0.000 0.827 243 A HN 0.409 nan 8.150 nan 0.000 0.443 244 A N -0.856 121.896 122.820 -0.113 0.000 2.248 244 A HA 0.014 4.333 4.320 -0.001 0.000 0.210 244 A C 0.953 178.532 177.584 -0.008 0.000 1.174 244 A CA 0.779 52.782 52.037 -0.057 0.000 0.750 244 A CB -0.406 18.556 19.000 -0.065 0.000 0.780 244 A HN 0.527 nan 8.150 nan 0.000 0.478 245 N N 0.026 118.737 118.700 0.019 0.000 2.517 245 N HA 0.123 4.862 4.740 -0.001 0.000 0.285 245 N C -0.586 175.023 175.510 0.165 0.000 1.528 245 N CA -0.009 53.118 53.050 0.129 0.000 0.892 245 N CB 0.878 39.539 38.487 0.290 0.000 1.356 245 N HN 0.208 nan 8.380 nan 0.000 0.495 246 S N 0.000 115.751 115.700 0.085 0.000 2.498 246 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 246 S CA 0.000 58.249 58.200 0.082 0.000 1.107 246 S CB 0.000 63.223 63.200 0.038 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517