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 3btt_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 4.262 124.180 119.914 0.007 0.000 2.439 17 V HA 0.684 4.804 4.120 0.000 0.000 0.282 17 V C 1.239 177.339 176.094 0.010 0.000 1.039 17 V CA 0.587 62.887 62.300 0.001 0.000 0.913 17 V CB 1.287 33.116 31.823 0.009 0.000 0.983 17 V HN 1.123 nan 8.190 nan 0.000 0.460 18 G N 3.415 112.215 108.800 0.000 0.000 2.160 18 G HA2 -0.147 3.813 3.960 0.000 0.000 0.251 18 G HA3 -0.147 3.813 3.960 0.000 0.000 0.251 18 G C 0.467 175.384 174.900 0.028 0.000 1.008 18 G CA 0.219 45.321 45.100 0.003 0.000 0.724 18 G HN 1.301 nan 8.290 nan 0.000 0.514 19 G N -0.749 108.064 108.800 0.021 0.000 2.606 19 G HA2 0.873 4.833 3.960 0.000 0.000 0.262 19 G HA3 0.873 4.833 3.960 0.000 0.000 0.262 19 G C -0.361 174.595 174.900 0.094 0.000 1.394 19 G CA -0.385 44.734 45.100 0.031 0.000 1.044 19 G HN 1.337 nan 8.290 nan 0.000 0.553 20 Y N -3.235 117.048 120.300 -0.029 0.000 2.588 20 Y HA 0.664 5.214 4.550 0.000 0.000 0.343 20 Y C -0.177 175.699 175.900 -0.040 0.000 1.065 20 Y CA -1.444 56.638 58.100 -0.029 0.000 1.038 20 Y CB 0.554 38.999 38.460 -0.024 0.000 1.297 20 Y HN 0.416 nan 8.280 nan 0.000 0.467 21 T N 1.855 116.437 114.554 0.046 0.000 2.784 21 T HA 0.063 4.413 4.350 0.000 0.000 0.291 21 T C 0.880 175.575 174.700 -0.009 0.000 0.942 21 T CA -0.140 61.943 62.100 -0.028 0.000 1.161 21 T CB 0.133 69.020 68.868 0.032 0.000 0.885 21 T HN 0.924 nan 8.240 nan 0.000 0.534 22 c N 2.780 121.281 118.600 -0.164 0.000 2.413 22 c HA 0.327 4.898 4.570 0.000 0.000 0.276 22 c C 1.704 175.801 174.090 0.011 0.000 1.236 22 c CA 0.486 56.749 56.329 -0.110 0.000 1.735 22 c CB -1.638 40.751 42.510 -0.202 0.000 2.031 22 c HN 1.243 nan 8.230 nan 0.000 0.474 23 G N -0.909 107.886 108.800 -0.008 0.000 2.697 23 G HA2 0.434 4.394 3.960 0.000 0.000 0.684 23 G HA3 0.434 4.394 3.960 0.000 0.000 0.684 23 G C -0.507 174.395 174.900 0.003 0.000 1.274 23 G CA -0.483 44.627 45.100 0.017 0.000 0.806 23 G HN 1.053 nan 8.290 nan 0.000 0.644 24 A N 2.116 124.948 122.820 0.019 0.000 2.561 24 A HA 0.441 4.762 4.320 0.000 0.000 0.251 24 A C 1.451 179.044 177.584 0.015 0.000 1.062 24 A CA 1.136 53.189 52.037 0.027 0.000 0.761 24 A CB -0.257 18.764 19.000 0.035 0.000 0.986 24 A HN 2.065 nan 8.150 nan 0.000 0.510 25 N N 1.270 119.977 118.700 0.012 0.000 2.708 25 N HA -0.189 4.551 4.740 0.000 0.000 0.249 25 N C 0.827 176.321 175.510 -0.026 0.000 1.097 25 N CA 1.665 54.713 53.050 -0.003 0.000 0.710 25 N CB -1.868 36.629 38.487 0.018 0.000 1.032 25 N HN 1.067 nan 8.380 nan 0.000 0.551 26 T N -4.597 109.930 114.554 -0.045 0.000 3.081 26 T HA 0.254 4.604 4.350 0.000 0.000 0.250 26 T C 0.747 175.392 174.700 -0.092 0.000 1.100 26 T CA 0.224 62.301 62.100 -0.038 0.000 1.038 26 T CB 0.525 69.387 68.868 -0.011 0.000 0.962 26 T HN 0.027 nan 8.240 nan 0.000 0.516 27 V N 2.775 122.569 119.914 -0.200 0.000 2.320 27 V HA 0.307 4.427 4.120 0.000 0.000 0.257 27 V C -2.007 173.783 176.094 -0.507 0.000 0.996 27 V CA -1.557 60.465 62.300 -0.464 0.000 0.928 27 V CB 1.195 32.723 31.823 -0.492 0.000 1.169 27 V HN 0.107 nan 8.190 nan 0.000 0.475 28 P HA -0.149 nan 4.420 nan 0.000 0.221 28 P C 1.080 178.339 177.300 -0.069 0.000 1.145 28 P CA 1.310 64.344 63.100 -0.111 0.000 0.795 28 P CB -0.039 31.674 31.700 0.021 0.000 0.775 29 Y N -1.989 118.338 120.300 0.044 0.000 2.482 29 Y HA 0.317 4.867 4.550 0.000 0.000 0.270 29 Y C 1.012 176.948 175.900 0.061 0.000 1.152 29 Y CA -0.918 57.213 58.100 0.052 0.000 1.292 29 Y CB -1.250 37.236 38.460 0.044 0.000 1.070 29 Y HN -0.158 nan 8.280 nan 0.000 0.528 30 Q N 2.798 122.468 119.800 -0.216 0.000 2.296 30 Q HA 0.429 4.770 4.340 0.000 0.000 0.262 30 Q C -0.473 175.604 176.000 0.129 0.000 0.981 30 Q CA -0.434 55.338 55.803 -0.052 0.000 0.905 30 Q CB 1.242 29.836 28.738 -0.240 0.000 1.186 30 Q HN 0.352 nan 8.270 nan 0.000 0.399 31 V N 0.813 120.846 119.914 0.198 0.000 3.074 31 V HA 0.852 4.972 4.120 0.000 0.000 0.314 31 V C -0.745 175.519 176.094 0.283 0.000 1.117 31 V CA -0.734 61.692 62.300 0.211 0.000 1.014 31 V CB 2.065 33.951 31.823 0.106 0.000 1.057 31 V HN 0.726 nan 8.190 nan 0.000 0.438 32 S N 2.560 118.334 115.700 0.123 0.000 2.454 32 S HA 0.717 5.187 4.470 0.000 0.000 0.306 32 S C -0.738 173.751 174.600 -0.185 0.000 1.100 32 S CA -0.755 57.453 58.200 0.014 0.000 1.087 32 S CB 0.737 63.777 63.200 -0.267 0.000 1.019 32 S HN 0.796 nan 8.310 nan 0.000 0.480 33 L N 5.263 126.254 121.223 -0.387 0.000 2.264 33 L HA 0.515 4.855 4.340 0.000 0.000 0.289 33 L C 0.597 177.134 176.870 -0.555 0.000 1.044 33 L CA -0.659 53.872 54.840 -0.516 0.000 0.807 33 L CB 0.967 42.545 42.059 -0.803 0.000 1.192 33 L HN 0.668 nan 8.230 nan 0.000 0.425 38 G N 0.554 109.224 108.800 -0.217 0.000 2.213 38 G HA2 -0.052 3.908 3.960 0.000 0.000 0.226 38 G HA3 -0.052 3.908 3.960 0.000 0.000 0.226 38 G C -0.182 174.776 174.900 0.097 0.000 0.992 38 G CA 0.598 45.676 45.100 -0.037 0.000 0.632 38 G HN 2.049 nan 8.290 nan 0.000 0.511 39 Y N -2.599 117.679 120.300 -0.036 0.000 2.732 39 Y HA 0.658 5.208 4.550 0.000 0.000 0.342 39 Y C -0.499 175.419 175.900 0.030 0.000 1.203 39 Y CA -1.289 56.796 58.100 -0.025 0.000 1.092 39 Y CB 0.051 38.493 38.460 -0.029 0.000 1.345 39 Y HN 0.475 nan 8.280 nan 0.000 0.458 40 H N 2.413 121.491 119.070 0.012 0.000 2.975 40 H HA 0.319 4.875 4.556 0.000 0.000 0.303 40 H C -0.007 175.380 175.328 0.099 0.000 1.023 40 H CA 0.476 56.474 56.048 -0.084 0.000 1.473 40 H CB 0.483 30.152 29.762 -0.156 0.000 1.498 40 H HN 0.644 nan 8.280 nan 0.000 0.549 41 F N 1.438 121.030 119.950 -0.596 0.000 2.789 41 F HA 0.437 4.964 4.527 0.000 0.000 0.320 41 F C -0.434 175.157 175.800 -0.349 0.000 1.079 41 F CA -0.762 57.053 58.000 -0.310 0.000 1.205 41 F CB -0.032 38.822 39.000 -0.244 0.000 1.046 41 F HN 0.446 nan 8.300 nan 0.000 0.586 42 c N 0.346 118.187 118.600 -1.265 0.000 3.312 42 c HA 0.761 5.331 4.570 0.000 0.000 0.332 42 c C 0.599 174.380 174.090 -0.515 0.000 1.340 42 c CA -0.549 55.350 56.329 -0.716 0.000 1.265 42 c CB 1.185 43.282 42.510 -0.688 0.000 1.563 42 c HN 0.695 nan 8.230 nan 0.000 0.471 43 G N -0.238 108.499 108.800 -0.106 0.000 2.613 43 G HA2 0.855 4.815 3.960 0.000 0.000 0.303 43 G HA3 0.855 4.815 3.960 0.000 0.000 0.303 43 G C -0.350 174.549 174.900 -0.002 0.000 1.312 43 G CA 0.106 45.258 45.100 0.087 0.000 1.036 43 G HN 1.509 nan 8.290 nan 0.000 0.513 44 G N -1.864 106.980 108.800 0.072 0.000 2.523 44 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 44 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 44 G C -1.346 173.630 174.900 0.127 0.000 1.450 44 G CA -0.303 44.836 45.100 0.065 0.000 0.790 44 G HN 0.887 nan 8.290 nan 0.000 0.496 45 S N -0.654 115.131 115.700 0.141 0.000 2.500 45 S HA 0.564 5.035 4.470 0.000 0.000 0.301 45 S C -0.776 173.927 174.600 0.171 0.000 1.092 45 S CA -0.541 57.779 58.200 0.199 0.000 1.030 45 S CB 1.790 65.102 63.200 0.187 0.000 1.031 45 S HN 0.773 nan 8.310 nan 0.000 0.483 46 L N 4.728 126.069 121.223 0.196 0.000 2.315 46 L HA 0.442 4.782 4.340 0.000 0.000 0.283 46 L C 0.654 177.613 176.870 0.148 0.000 1.089 46 L CA 0.100 55.038 54.840 0.164 0.000 0.833 46 L CB 0.056 42.211 42.059 0.159 0.000 1.170 46 L HN 0.823 nan 8.230 nan 0.000 0.442 47 I N 1.201 121.854 120.570 0.140 0.000 3.645 47 I HA 0.376 4.547 4.170 0.000 0.000 0.300 47 I C -0.066 176.111 176.117 0.099 0.000 1.260 47 I CA -0.070 61.291 61.300 0.101 0.000 1.365 47 I CB -0.123 37.924 38.000 0.079 0.000 1.077 47 I HN 0.698 nan 8.210 nan 0.000 0.439 48 N N -0.314 118.471 118.700 0.141 0.000 3.261 48 N HA 0.072 4.812 4.740 0.000 0.000 0.248 48 N C 0.403 175.998 175.510 0.142 0.000 1.498 48 N CA -0.065 53.064 53.050 0.132 0.000 0.884 48 N CB 0.648 39.211 38.487 0.126 0.000 1.428 48 N HN -0.085 nan 8.380 nan 0.000 0.517 49 S N -1.497 114.272 115.700 0.114 0.000 2.465 49 S HA -0.221 4.249 4.470 0.000 0.000 0.241 49 S C 0.983 175.623 174.600 0.066 0.000 1.000 49 S CA 1.658 59.908 58.200 0.083 0.000 0.964 49 S CB -0.367 62.871 63.200 0.064 0.000 0.763 49 S HN 0.700 nan 8.310 nan 0.000 0.512 50 Q N -1.457 118.402 119.800 0.099 0.000 2.113 50 Q HA 0.307 4.647 4.340 0.000 0.000 0.225 50 Q C -1.324 174.563 176.000 -0.189 0.000 0.786 50 Q CA -0.425 55.354 55.803 -0.040 0.000 0.989 50 Q CB 0.763 29.468 28.738 -0.055 0.000 1.174 50 Q HN 0.639 nan 8.270 nan 0.000 0.470 51 W N -0.148 121.157 121.300 0.009 0.000 2.819 51 W HA 0.618 5.278 4.660 0.000 0.000 0.337 51 W C -0.911 175.619 176.519 0.019 0.000 1.077 51 W CA -0.626 56.722 57.345 0.004 0.000 1.226 51 W CB 1.644 31.096 29.460 -0.014 0.000 1.419 51 W HN -0.326 nan 8.180 nan 0.000 0.502 52 V N 3.557 123.627 119.914 0.260 0.000 2.735 52 V HA 0.606 4.726 4.120 0.000 0.000 0.310 52 V C -0.492 175.715 176.094 0.188 0.000 1.061 52 V CA -1.169 61.235 62.300 0.173 0.000 0.913 52 V CB 1.795 33.671 31.823 0.088 0.000 1.005 52 V HN 0.359 nan 8.190 nan 0.000 0.428 53 V N 1.710 121.715 119.914 0.152 0.000 2.513 53 V HA 0.986 5.107 4.120 0.000 0.000 0.299 53 V C -0.218 175.932 176.094 0.094 0.000 1.035 53 V CA -0.050 62.334 62.300 0.139 0.000 0.889 53 V CB 1.455 33.358 31.823 0.134 0.000 0.988 53 V HN 0.890 nan 8.190 nan 0.000 0.440 54 S N 2.607 118.346 115.700 0.066 0.000 2.880 54 S HA 0.893 5.363 4.470 0.000 0.000 0.308 54 S C -0.266 174.312 174.600 -0.037 0.000 1.195 54 S CA -0.091 58.112 58.200 0.005 0.000 0.866 54 S CB 1.522 64.702 63.200 -0.034 0.000 1.254 54 S HN 1.876 nan 8.310 nan 0.000 0.571 55 A N 0.522 123.264 122.820 -0.131 0.000 2.304 55 A HA 0.758 5.079 4.320 0.000 0.000 0.301 55 A C 1.179 178.593 177.584 -0.283 0.000 1.132 55 A CA 0.179 52.082 52.037 -0.224 0.000 0.819 55 A CB 0.367 19.127 19.000 -0.400 0.000 1.094 55 A HN 1.362 nan 8.150 nan 0.000 0.492 56 A N 0.805 123.416 122.820 -0.348 0.000 1.969 56 A HA -0.129 4.191 4.320 0.000 0.000 0.218 56 A C 1.702 179.018 177.584 -0.446 0.000 1.169 56 A CA 1.691 53.420 52.037 -0.513 0.000 0.635 56 A CB -0.954 17.379 19.000 -1.111 0.000 0.810 56 A HN 1.053 nan 8.150 nan 0.000 0.445 57 H N -2.237 116.661 119.070 -0.286 0.000 2.559 57 H HA 0.014 4.570 4.556 0.000 0.000 0.273 57 H C 1.161 176.532 175.328 0.073 0.000 1.000 57 H CA 1.127 57.154 56.048 -0.034 0.000 1.195 57 H CB -0.683 29.129 29.762 0.083 0.000 1.368 57 H HN 0.392 nan 8.280 nan 0.000 0.592 58 c N 1.256 119.727 118.600 -0.216 0.000 2.673 58 c HA 0.080 4.651 4.570 0.000 0.000 0.274 58 c C 0.674 174.860 174.090 0.161 0.000 1.276 58 c CA -0.727 55.620 56.329 0.031 0.000 1.701 58 c CB -2.396 40.051 42.510 -0.105 0.000 1.836 58 c HN 0.520 nan 8.230 nan 0.000 0.596 59 Y N 2.921 123.223 120.300 0.003 0.000 2.544 59 Y HA 0.337 4.887 4.550 0.000 0.000 0.330 59 Y C 0.325 176.220 175.900 -0.007 0.000 1.136 59 Y CA 0.841 58.945 58.100 0.008 0.000 1.417 59 Y CB -0.030 38.418 38.460 -0.021 0.000 1.229 59 Y HN 0.232 nan 8.280 nan 0.000 0.532 60 K N 3.404 123.243 120.400 -0.934 0.000 2.551 60 K HA 0.406 4.726 4.320 0.000 0.000 0.269 60 K C -1.076 175.073 176.600 -0.752 0.000 0.949 60 K CA -0.797 55.036 56.287 -0.757 0.000 0.849 60 K CB 1.556 33.644 32.500 -0.687 0.000 1.411 60 K HN 0.709 nan 8.250 nan 0.000 0.432 61 S N 0.222 115.625 115.700 -0.495 0.000 2.617 61 S HA 0.501 4.971 4.470 0.000 0.000 0.269 61 S C 0.762 175.219 174.600 -0.238 0.000 1.292 61 S CA 0.363 58.384 58.200 -0.299 0.000 1.010 61 S CB 1.197 64.302 63.200 -0.158 0.000 0.944 61 S HN 1.028 nan 8.310 nan 0.000 0.536 62 G N 1.076 109.781 108.800 -0.158 0.000 2.273 62 G HA2 -0.220 3.740 3.960 0.000 0.000 0.280 62 G HA3 -0.220 3.740 3.960 0.000 0.000 0.280 62 G C -0.085 174.736 174.900 -0.133 0.000 1.047 62 G CA 0.177 45.199 45.100 -0.130 0.000 0.869 62 G HN 0.836 nan 8.290 nan 0.000 0.502 63 I N 0.066 120.565 120.570 -0.118 0.000 2.496 63 I HA 0.235 4.405 4.170 0.000 0.000 0.285 63 I C 0.728 176.804 176.117 -0.069 0.000 1.080 63 I CA 0.116 61.377 61.300 -0.063 0.000 1.404 63 I CB 1.324 39.311 38.000 -0.023 0.000 1.403 63 I HN 0.330 nan 8.210 nan 0.000 0.539 64 Q N 6.033 125.784 119.800 -0.082 0.000 2.331 64 Q HA 0.466 4.806 4.340 0.000 0.000 0.267 64 Q C -1.606 174.313 176.000 -0.135 0.000 1.006 64 Q CA -0.715 55.026 55.803 -0.103 0.000 0.818 64 Q CB 2.101 30.760 28.738 -0.131 0.000 1.276 64 Q HN 0.487 nan 8.270 nan 0.000 0.450 65 V N 4.764 124.618 119.914 -0.099 0.000 2.439 65 V HA 0.450 4.570 4.120 0.000 0.000 0.282 65 V C -0.157 175.888 176.094 -0.082 0.000 1.039 65 V CA -0.436 61.808 62.300 -0.093 0.000 0.913 65 V CB 1.307 33.101 31.823 -0.047 0.000 0.983 65 V HN 0.737 nan 8.190 nan 0.000 0.460 66 R N 4.830 125.256 120.500 -0.124 0.000 2.310 66 R HA 0.640 4.981 4.340 0.000 0.000 0.324 66 R C -1.318 175.011 176.300 0.047 0.000 0.955 66 R CA -0.650 55.403 56.100 -0.078 0.000 0.830 66 R CB 1.390 31.465 30.300 -0.375 0.000 1.154 66 R HN 0.462 nan 8.270 nan 0.000 0.458 70 E N 0.347 120.652 120.200 0.176 0.000 2.313 70 E HA 0.417 4.768 4.350 0.000 0.000 0.272 70 E C 0.059 176.847 176.600 0.313 0.000 1.038 70 E CA -0.247 56.266 56.400 0.188 0.000 0.863 70 E CB 2.622 32.352 29.700 0.050 0.000 1.060 70 E HN 0.199 nan 8.360 nan 0.000 0.402 71 D N 0.654 121.207 120.400 0.255 0.000 3.163 71 D HA -0.070 4.570 4.640 0.000 0.000 0.228 71 D C -0.147 176.349 176.300 0.327 0.000 1.521 71 D CA -0.072 54.105 54.000 0.294 0.000 1.334 71 D CB 0.245 41.135 40.800 0.150 0.000 1.126 71 D HN 0.243 nan 8.370 nan 0.000 0.304 72 N N 1.281 120.077 118.700 0.161 0.000 2.415 72 N HA 0.092 4.832 4.740 0.000 0.000 0.246 72 N C 1.206 176.708 175.510 -0.013 0.000 1.078 72 N CA -0.103 53.008 53.050 0.100 0.000 0.942 72 N CB 0.512 39.039 38.487 0.067 0.000 1.140 72 N HN 0.442 nan 8.380 nan 0.000 0.501 73 I N 0.274 120.739 120.570 -0.175 0.000 3.176 73 I HA -0.004 4.166 4.170 0.000 0.000 0.275 73 I C 0.516 176.527 176.117 -0.177 0.000 1.298 73 I CA 0.601 61.689 61.300 -0.353 0.000 1.445 73 I CB -0.106 37.443 38.000 -0.752 0.000 1.075 73 I HN 0.210 nan 8.210 nan 0.000 0.482 74 N N 0.888 119.538 118.700 -0.083 0.000 2.254 74 N HA 0.226 4.966 4.740 0.000 0.000 0.190 74 N C -0.125 175.385 175.510 0.001 0.000 1.107 74 N CA 0.334 53.364 53.050 -0.034 0.000 0.869 74 N CB 1.663 40.141 38.487 -0.015 0.000 0.983 74 N HN 0.200 nan 8.380 nan 0.000 0.487 75 V N 1.237 121.158 119.914 0.012 0.000 2.638 75 V HA 0.284 4.404 4.120 0.000 0.000 0.306 75 V C -0.044 176.075 176.094 0.042 0.000 1.052 75 V CA -0.883 61.434 62.300 0.028 0.000 0.885 75 V CB 2.867 34.705 31.823 0.025 0.000 0.999 75 V HN -0.281 nan 8.190 nan 0.000 0.424 76 V N 4.437 124.377 119.914 0.043 0.000 2.415 76 V HA 0.154 4.274 4.120 0.000 0.000 0.267 76 V C 1.087 177.188 176.094 0.013 0.000 1.042 76 V CA 0.280 62.600 62.300 0.035 0.000 1.000 76 V CB 0.505 32.332 31.823 0.005 0.000 1.015 76 V HN 1.015 nan 8.190 nan 0.000 0.478 77 E N 3.673 123.884 120.200 0.018 0.000 2.472 77 E HA 0.239 4.589 4.350 0.000 0.000 0.196 77 E C 1.667 178.267 176.600 -0.001 0.000 1.033 77 E CA 0.594 57.003 56.400 0.014 0.000 0.886 77 E CB 0.595 30.314 29.700 0.031 0.000 0.944 77 E HN 1.034 nan 8.360 nan 0.000 0.492 78 G N 0.359 109.146 108.800 -0.021 0.000 2.195 78 G HA2 -0.359 3.602 3.960 0.000 0.000 0.224 78 G HA3 -0.359 3.602 3.960 0.000 0.000 0.224 78 G C 0.701 175.582 174.900 -0.031 0.000 0.990 78 G CA 0.349 45.428 45.100 -0.035 0.000 0.639 78 G HN 0.430 nan 8.290 nan 0.000 0.514 79 N N 0.320 119.014 118.700 -0.010 0.000 2.203 79 N HA 0.517 5.257 4.740 0.000 0.000 0.207 79 N C 0.551 176.066 175.510 0.007 0.000 1.130 79 N CA 1.056 54.106 53.050 0.001 0.000 0.861 79 N CB 0.071 38.571 38.487 0.021 0.000 1.005 79 N HN 0.637 nan 8.380 nan 0.000 0.507 80 E N 0.032 120.223 120.200 -0.016 0.000 2.374 80 E HA 0.433 4.784 4.350 0.000 0.000 0.260 80 E C -0.471 176.089 176.600 -0.067 0.000 1.101 80 E CA 0.019 56.423 56.400 0.007 0.000 0.907 80 E CB 0.796 30.511 29.700 0.025 0.000 1.014 80 E HN 0.485 nan 8.360 nan 0.000 0.427 81 Q N 1.217 121.050 119.800 0.055 0.000 2.269 81 Q HA 0.340 4.680 4.340 0.000 0.000 0.263 81 Q C -1.387 174.790 176.000 0.296 0.000 0.983 81 Q CA -0.536 55.294 55.803 0.046 0.000 0.777 81 Q CB 1.218 29.987 28.738 0.051 0.000 1.273 81 Q HN 0.345 nan 8.270 nan 0.000 0.440 82 F N 3.368 123.301 119.950 -0.028 0.000 2.411 82 F HA 0.569 5.097 4.527 0.001 0.000 0.352 82 F C 0.049 175.826 175.800 -0.037 0.000 1.123 82 F CA -1.260 56.717 58.000 -0.037 0.000 1.044 82 F CB 0.729 39.705 39.000 -0.040 0.000 1.135 82 F HN 0.351 nan 8.300 nan 0.000 0.461 83 I N 2.053 122.703 120.570 0.134 0.000 2.499 83 I HA 0.262 4.433 4.170 0.000 0.000 0.288 83 I C -0.074 176.043 176.117 0.001 0.000 1.048 83 I CA -0.531 60.798 61.300 0.048 0.000 1.062 83 I CB 2.176 40.187 38.000 0.018 0.000 1.238 83 I HN 0.327 nan 8.210 nan 0.000 0.426 84 S N 3.506 119.198 115.700 -0.013 0.000 2.585 84 S HA 0.526 4.996 4.470 0.000 0.000 0.273 84 S C 0.272 174.833 174.600 -0.064 0.000 1.339 84 S CA -0.662 57.514 58.200 -0.040 0.000 1.028 84 S CB 1.268 64.447 63.200 -0.035 0.000 0.906 84 S HN 0.690 nan 8.310 nan 0.000 0.528 85 A N 1.491 124.267 122.820 -0.074 0.000 2.354 85 A HA 0.474 4.794 4.320 0.000 0.000 0.269 85 A C 1.136 178.664 177.584 -0.093 0.000 1.109 85 A CA -0.339 51.640 52.037 -0.096 0.000 0.800 85 A CB 0.249 19.203 19.000 -0.078 0.000 1.045 85 A HN 0.881 nan 8.150 nan 0.000 0.489 86 S N 1.248 116.872 115.700 -0.128 0.000 2.497 86 S HA 0.247 4.718 4.470 0.000 0.000 0.221 86 S C 0.501 175.052 174.600 -0.081 0.000 1.037 86 S CA 0.273 58.413 58.200 -0.101 0.000 0.920 86 S CB 0.020 63.148 63.200 -0.120 0.000 0.800 86 S HN 0.658 nan 8.310 nan 0.000 0.505 87 K N 0.462 120.797 120.400 -0.108 0.000 2.527 87 K HA 0.602 4.922 4.320 0.000 0.000 0.260 87 K C -1.672 174.931 176.600 0.004 0.000 0.937 87 K CA -0.347 55.916 56.287 -0.040 0.000 0.826 87 K CB 2.374 34.844 32.500 -0.050 0.000 1.359 87 K HN -0.024 nan 8.250 nan 0.000 0.434 88 S N 2.207 117.973 115.700 0.111 0.000 2.774 88 S HA 0.461 4.931 4.470 0.000 0.000 0.297 88 S C -0.778 173.944 174.600 0.202 0.000 1.143 88 S CA -0.630 57.686 58.200 0.193 0.000 1.090 88 S CB 0.292 63.687 63.200 0.325 0.000 1.019 88 S HN 0.383 nan 8.310 nan 0.000 0.482 89 I N 3.362 124.060 120.570 0.213 0.000 2.330 89 I HA 0.335 4.505 4.170 0.000 0.000 0.286 89 I C -0.229 176.033 176.117 0.242 0.000 1.025 89 I CA -0.642 60.780 61.300 0.203 0.000 1.197 89 I CB 1.259 39.389 38.000 0.218 0.000 1.358 89 I HN 0.233 nan 8.210 nan 0.000 0.467 90 V N 5.531 125.525 119.914 0.133 0.000 2.607 90 V HA 0.086 4.206 4.120 0.000 0.000 0.289 90 V C 0.704 176.893 176.094 0.158 0.000 1.053 90 V CA -0.551 61.803 62.300 0.089 0.000 0.996 90 V CB 0.982 32.760 31.823 -0.074 0.000 0.995 90 V HN 0.610 nan 8.190 nan 0.000 0.476 91 H N 8.021 127.086 119.070 -0.009 0.000 3.125 91 H HA 0.006 4.563 4.556 0.000 0.000 0.310 91 H C -1.391 173.898 175.328 -0.064 0.000 0.980 91 H CA -0.931 54.968 56.048 -0.248 0.000 1.422 91 H CB 1.480 30.902 29.762 -0.567 0.000 1.432 91 H HN 0.424 nan 8.280 nan 0.000 0.577 92 P HA -0.110 nan 4.420 nan 0.000 0.220 92 P C 0.586 177.917 177.300 0.052 0.000 1.144 92 P CA 0.999 64.047 63.100 -0.087 0.000 0.800 92 P CB 0.385 32.013 31.700 -0.121 0.000 0.772 93 S N -2.025 113.828 115.700 0.255 0.000 2.575 93 S HA 0.083 4.553 4.470 0.000 0.000 0.237 93 S C 0.253 174.954 174.600 0.170 0.000 0.975 93 S CA -0.631 57.697 58.200 0.213 0.000 0.960 93 S CB -0.824 62.499 63.200 0.204 0.000 0.822 93 S HN 0.110 nan 8.310 nan 0.000 0.472 94 Y N 3.965 124.315 120.300 0.084 0.000 2.717 94 Y HA 0.190 4.741 4.550 0.000 0.000 0.330 94 Y C 0.125 176.020 175.900 -0.008 0.000 1.217 94 Y CA -0.354 57.749 58.100 0.004 0.000 1.506 94 Y CB 0.183 38.648 38.460 0.008 0.000 1.268 94 Y HN 0.075 nan 8.280 nan 0.000 0.561 95 N N 3.676 121.969 118.700 -0.679 0.000 2.479 95 N HA 0.077 4.817 4.740 0.000 0.000 0.261 95 N C 0.263 175.200 175.510 -0.955 0.000 0.979 95 N CA 0.272 52.955 53.050 -0.613 0.000 0.930 95 N CB 1.419 39.722 38.487 -0.307 0.000 1.172 95 N HN 0.784 nan 8.380 nan 0.000 0.499 96 S N 1.860 117.051 115.700 -0.849 0.000 2.474 96 S HA -0.110 4.360 4.470 0.000 0.000 0.235 96 S C 1.356 175.775 174.600 -0.302 0.000 0.997 96 S CA 0.664 58.536 58.200 -0.547 0.000 0.949 96 S CB -0.142 62.945 63.200 -0.189 0.000 0.766 96 S HN 0.502 nan 8.310 nan 0.000 0.517 97 N N 1.662 120.192 118.700 -0.283 0.000 2.278 97 N HA 0.001 4.741 4.740 0.000 0.000 0.181 97 N C 2.174 177.530 175.510 -0.257 0.000 1.023 97 N CA 1.337 54.256 53.050 -0.219 0.000 0.862 97 N CB -0.824 37.564 38.487 -0.165 0.000 1.003 97 N HN 0.925 nan 8.380 nan 0.000 0.431 98 T N -1.053 113.346 114.554 -0.258 0.000 3.067 98 T HA 0.213 4.563 4.350 0.000 0.000 0.257 98 T C 1.046 175.570 174.700 -0.293 0.000 1.105 98 T CA 0.344 62.294 62.100 -0.249 0.000 1.104 98 T CB -0.423 68.346 68.868 -0.164 0.000 0.925 98 T HN 0.341 nan 8.240 nan 0.000 0.498 99 L N 0.040 121.088 121.223 -0.292 0.000 4.560 99 L HA -0.175 4.166 4.340 0.000 0.000 0.415 99 L C 0.346 177.216 176.870 0.000 0.000 1.123 99 L CA 0.262 55.004 54.840 -0.163 0.000 0.991 99 L CB -2.680 39.167 42.059 -0.353 0.000 2.127 99 L HN 0.554 nan 8.230 nan 0.000 0.765 100 N N 1.628 120.291 118.700 -0.061 0.000 2.520 100 N HA 0.084 4.825 4.740 0.000 0.000 0.273 100 N C 0.499 176.041 175.510 0.053 0.000 1.155 100 N CA 0.145 53.204 53.050 0.015 0.000 0.967 100 N CB 0.360 38.834 38.487 -0.023 0.000 1.092 100 N HN 0.298 nan 8.380 nan 0.000 0.457 101 N N 1.777 120.510 118.700 0.055 0.000 2.783 101 N HA -0.181 4.559 4.740 0.000 0.000 0.247 101 N C -1.287 174.212 175.510 -0.018 0.000 1.089 101 N CA 0.526 53.511 53.050 -0.109 0.000 0.690 101 N CB -1.147 37.185 38.487 -0.259 0.000 0.991 101 N HN 0.678 nan 8.380 nan 0.000 0.552 102 D N 1.360 121.806 120.400 0.076 0.000 2.600 102 D HA 0.386 5.026 4.640 0.000 0.000 0.226 102 D C 0.071 176.291 176.300 -0.133 0.000 1.119 102 D CA 0.133 54.174 54.000 0.068 0.000 1.051 102 D CB -0.244 40.694 40.800 0.230 0.000 1.106 102 D HN 0.501 nan 8.370 nan 0.000 0.491 103 I N 1.756 122.183 120.570 -0.238 0.000 2.827 103 I HA 0.455 4.625 4.170 0.000 0.000 0.298 103 I C -1.745 174.344 176.117 -0.048 0.000 1.235 103 I CA -0.926 60.256 61.300 -0.196 0.000 1.021 103 I CB 1.832 39.583 38.000 -0.414 0.000 1.259 103 I HN 0.127 nan 8.210 nan 0.000 0.427 104 M N 7.529 127.174 119.600 0.075 0.000 2.470 104 M HA 0.527 5.007 4.480 0.000 0.000 0.285 104 M C -2.331 174.107 176.300 0.232 0.000 1.213 104 M CA -0.611 54.796 55.300 0.179 0.000 0.901 104 M CB 2.275 34.923 32.600 0.080 0.000 1.718 104 M HN 0.509 nan 8.290 nan 0.000 0.469 105 L N 4.935 126.333 121.223 0.290 0.000 2.329 105 L HA 0.636 4.977 4.340 0.000 0.000 0.279 105 L C -1.110 175.950 176.870 0.317 0.000 1.014 105 L CA -0.695 54.328 54.840 0.305 0.000 0.814 105 L CB 2.052 44.258 42.059 0.244 0.000 1.257 105 L HN 0.673 nan 8.230 nan 0.000 0.424 106 I N 3.286 124.009 120.570 0.256 0.000 2.418 106 I HA 0.318 4.488 4.170 0.000 0.000 0.287 106 I C -0.233 175.765 176.117 -0.198 0.000 1.008 106 I CA -0.579 60.755 61.300 0.057 0.000 1.104 106 I CB 1.968 39.982 38.000 0.022 0.000 1.264 106 I HN 0.507 nan 8.210 nan 0.000 0.438 107 K N 7.086 127.152 120.400 -0.557 0.000 2.201 107 K HA 0.530 4.851 4.320 0.000 0.000 0.278 107 K C -0.830 175.443 176.600 -0.545 0.000 1.027 107 K CA -0.556 55.064 56.287 -1.111 0.000 0.909 107 K CB 0.960 32.640 32.500 -1.367 0.000 1.062 107 K HN 0.560 nan 8.250 nan 0.000 0.465 108 L N 4.583 125.524 121.223 -0.471 0.000 2.397 108 L HA 0.133 4.473 4.340 0.000 0.000 0.271 108 L C 1.510 178.251 176.870 -0.215 0.000 1.148 108 L CA -0.146 54.545 54.840 -0.248 0.000 0.825 108 L CB 0.871 42.831 42.059 -0.166 0.000 1.117 108 L HN 0.793 nan 8.230 nan 0.000 0.456 109 K N 0.997 121.315 120.400 -0.137 0.000 2.147 109 K HA -0.100 4.220 4.320 0.000 0.000 0.205 109 K C 0.381 176.931 176.600 -0.083 0.000 1.049 109 K CA 1.040 57.265 56.287 -0.103 0.000 0.936 109 K CB 0.250 32.710 32.500 -0.068 0.000 0.722 109 K HN 0.776 nan 8.250 nan 0.000 0.446 110 S N -1.571 114.085 115.700 -0.073 0.000 2.588 110 S HA 0.670 5.140 4.470 0.000 0.000 0.275 110 S C -0.885 173.686 174.600 -0.047 0.000 1.130 110 S CA -1.042 57.128 58.200 -0.050 0.000 0.855 110 S CB 1.862 65.045 63.200 -0.029 0.000 1.116 110 S HN 0.134 nan 8.310 nan 0.000 0.472 111 A N 1.156 123.959 122.820 -0.029 0.000 2.425 111 A HA 0.716 5.037 4.320 0.000 0.000 0.249 111 A C 0.736 178.320 177.584 0.000 0.000 1.084 111 A CA -0.074 51.955 52.037 -0.013 0.000 0.781 111 A CB -0.455 18.549 19.000 0.006 0.000 1.019 111 A HN 1.661 nan 8.150 nan 0.000 0.490 112 A N 1.482 124.309 122.820 0.011 0.000 2.332 112 A HA 0.603 4.923 4.320 0.000 0.000 0.258 112 A C 0.830 178.429 177.584 0.025 0.000 1.087 112 A CA 0.345 52.395 52.037 0.022 0.000 0.802 112 A CB -0.126 18.896 19.000 0.036 0.000 1.042 112 A HN 1.908 nan 8.150 nan 0.000 0.489 113 S N 1.190 116.904 115.700 0.022 0.000 2.411 113 S HA 0.559 5.030 4.470 0.000 0.000 0.294 113 S C -0.072 174.546 174.600 0.029 0.000 1.115 113 S CA -0.474 57.739 58.200 0.021 0.000 1.071 113 S CB -0.277 62.930 63.200 0.012 0.000 0.967 113 S HN 0.580 nan 8.310 nan 0.000 0.488 114 L N 2.618 123.861 121.223 0.034 0.000 2.326 114 L HA 0.724 5.064 4.340 0.000 0.000 0.278 114 L C 0.678 177.568 176.870 0.035 0.000 1.092 114 L CA -0.205 54.660 54.840 0.041 0.000 0.810 114 L CB 0.550 42.638 42.059 0.048 0.000 1.153 114 L HN 0.928 nan 8.230 nan 0.000 0.439 115 N N 0.191 118.913 118.700 0.037 0.000 0.000 115 N HA 0.521 5.261 4.740 0.000 0.000 0.000 115 N C 0.282 175.813 175.510 0.036 0.000 0.000 115 N CA 0.009 nan 53.050 nan 0.000 0.000 115 N CB 0.543 nan 38.487 nan 0.000 0.000 115 N HN 0.559 nan 8.380 nan 0.000 0.000 116 S N -1.640 114.078 115.700 0.031 0.000 2.458 116 S HA 0.376 4.847 4.470 0.000 0.000 0.223 116 S C 2.253 176.873 174.600 0.033 0.000 1.019 116 S CA 2.261 60.480 58.200 0.033 0.000 0.937 116 S CB -0.277 62.938 63.200 0.026 0.000 0.788 116 S HN 1.572 nan 8.310 nan 0.000 0.511 117 R N 0.333 120.852 120.500 0.031 0.000 2.173 117 R HA 0.586 4.926 4.340 0.000 0.000 0.208 117 R C 0.563 176.884 176.300 0.035 0.000 1.035 117 R CA 1.001 57.118 56.100 0.029 0.000 1.004 117 R CB -0.617 29.701 30.300 0.030 0.000 0.917 117 R HN 0.333 nan 8.270 nan 0.000 0.462 118 V N 0.468 120.409 119.914 0.045 0.000 2.443 118 V HA 0.802 4.922 4.120 0.000 0.000 0.293 118 V C -0.570 175.566 176.094 0.070 0.000 1.021 118 V CA -0.728 61.607 62.300 0.058 0.000 0.848 118 V CB 1.062 32.920 31.823 0.058 0.000 0.998 118 V HN 0.694 nan 8.190 nan 0.000 0.424 119 A N 3.562 126.440 122.820 0.097 0.000 2.606 119 A HA 0.912 5.232 4.320 0.000 0.000 0.293 119 A C -0.239 177.443 177.584 0.163 0.000 1.082 119 A CA -0.340 51.767 52.037 0.116 0.000 0.685 119 A CB 2.012 21.082 19.000 0.116 0.000 1.284 119 A HN 0.980 nan 8.150 nan 0.000 0.408 120 S N 0.128 115.908 115.700 0.132 0.000 2.632 120 S HA 0.711 5.181 4.470 0.000 0.000 0.271 120 S C -0.218 174.439 174.600 0.096 0.000 1.260 120 S CA -0.348 57.929 58.200 0.129 0.000 1.010 120 S CB 1.059 64.313 63.200 0.090 0.000 0.965 120 S HN 1.355 nan 8.310 nan 0.000 0.534 121 I N 0.969 121.552 120.570 0.020 0.000 2.493 121 I HA 0.651 4.821 4.170 0.000 0.000 0.298 121 I C 0.386 176.447 176.117 -0.093 0.000 0.998 121 I CA -0.315 60.887 61.300 -0.163 0.000 1.137 121 I CB 1.145 38.831 38.000 -0.524 0.000 1.310 121 I HN 0.994 nan 8.210 nan 0.000 0.445 122 S N 6.810 122.453 115.700 -0.095 0.000 2.565 122 S HA 0.533 5.003 4.470 0.000 0.000 0.276 122 S C 0.005 174.575 174.600 -0.050 0.000 1.326 122 S CA -0.506 57.663 58.200 -0.052 0.000 1.045 122 S CB 0.131 63.306 63.200 -0.042 0.000 0.918 122 S HN 0.652 nan 8.310 nan 0.000 0.505 123 L N 3.741 124.952 121.223 -0.021 0.000 2.436 123 L HA 0.367 4.707 4.340 0.000 0.000 0.265 123 L C -1.726 175.140 176.870 -0.007 0.000 1.168 123 L CA -1.551 53.287 54.840 -0.002 0.000 0.815 123 L CB 0.915 42.982 42.059 0.013 0.000 1.109 123 L HN 0.535 nan 8.230 nan 0.000 0.462 124 P HA 0.244 nan 4.420 nan 0.000 0.277 124 P C -0.446 176.852 177.300 -0.004 0.000 1.240 124 P CA -0.274 62.821 63.100 -0.008 0.000 0.798 124 P CB 0.787 32.483 31.700 -0.007 0.000 0.979 128 c N 2.013 120.581 118.600 -0.053 0.000 2.605 128 c HA 0.813 5.383 4.570 0.000 0.000 0.404 128 c C 1.420 175.445 174.090 -0.109 0.000 1.284 128 c CA 0.185 56.464 56.329 -0.084 0.000 2.199 128 c CB -0.269 42.194 42.510 -0.078 0.000 2.647 128 c HN 1.082 nan 8.230 nan 0.000 0.604 129 A N 2.954 125.673 122.820 -0.168 0.000 2.302 129 A HA 0.652 4.972 4.320 0.000 0.000 0.285 129 A C 0.453 177.929 177.584 -0.179 0.000 1.105 129 A CA -0.208 51.724 52.037 -0.175 0.000 0.816 129 A CB 0.315 19.181 19.000 -0.224 0.000 1.067 129 A HN 1.050 nan 8.150 nan 0.000 0.489 133 G N 0.441 109.203 108.800 -0.064 0.000 2.241 133 G HA2 -0.108 3.852 3.960 0.000 0.000 0.244 133 G HA3 -0.108 3.852 3.960 0.000 0.000 0.244 133 G C 0.541 175.404 174.900 -0.061 0.000 0.998 133 G CA 0.695 45.760 45.100 -0.057 0.000 0.621 133 G HN 1.781 nan 8.290 nan 0.000 0.519 134 T N 1.989 116.497 114.554 -0.077 0.000 2.888 134 T HA 0.548 4.898 4.350 0.000 0.000 0.301 134 T C 0.607 175.266 174.700 -0.069 0.000 1.001 134 T CA 1.000 63.055 62.100 -0.075 0.000 1.147 134 T CB 1.242 70.049 68.868 -0.102 0.000 0.931 134 T HN 1.177 nan 8.240 nan 0.000 0.541 135 Q N 1.457 121.231 119.800 -0.044 0.000 2.267 135 Q HA 0.497 4.837 4.340 0.000 0.000 0.255 135 Q C -0.123 175.864 176.000 -0.022 0.000 0.923 135 Q CA -0.764 55.024 55.803 -0.024 0.000 0.925 135 Q CB 0.196 28.935 28.738 0.002 0.000 1.195 135 Q HN 0.962 nan 8.270 nan 0.000 0.417 136 c N 1.253 119.842 118.600 -0.018 0.000 2.971 136 c HA 0.819 5.390 4.570 0.000 0.000 0.310 136 c C -0.537 173.563 174.090 0.017 0.000 1.285 136 c CA -0.843 55.478 56.329 -0.014 0.000 1.593 136 c CB 1.575 44.057 42.510 -0.045 0.000 2.076 136 c HN 1.024 nan 8.230 nan 0.000 0.472 137 L N 2.472 123.714 121.223 0.032 0.000 2.280 137 L HA 0.690 5.030 4.340 0.000 0.000 0.287 137 L C -0.729 176.161 176.870 0.032 0.000 1.023 137 L CA 0.086 54.959 54.840 0.054 0.000 0.819 137 L CB 0.206 42.318 42.059 0.088 0.000 1.212 137 L HN 0.562 nan 8.230 nan 0.000 0.420 138 I N 4.177 124.751 120.570 0.007 0.000 2.460 138 I HA 0.613 4.783 4.170 0.000 0.000 0.298 138 I C -0.187 175.903 176.117 -0.045 0.000 0.989 138 I CA -0.367 60.933 61.300 -0.000 0.000 1.173 138 I CB 1.900 39.906 38.000 0.010 0.000 1.338 138 I HN 0.730 nan 8.210 nan 0.000 0.456 139 S N 3.144 118.810 115.700 -0.056 0.000 2.564 139 S HA 0.999 5.470 4.470 0.000 0.000 0.274 139 S C -0.533 173.951 174.600 -0.193 0.000 1.124 139 S CA -0.759 57.334 58.200 -0.179 0.000 0.869 139 S CB 2.446 65.499 63.200 -0.246 0.000 1.105 139 S HN 1.117 nan 8.310 nan 0.000 0.472 140 G N -0.216 108.379 108.800 -0.341 0.000 2.328 140 G HA2 0.412 4.372 3.960 0.000 0.000 0.295 140 G HA3 0.412 4.372 3.960 0.000 0.000 0.295 140 G C -1.462 173.204 174.900 -0.390 0.000 1.413 140 G CA -0.785 44.136 45.100 -0.298 0.000 0.817 140 G HN 0.632 nan 8.290 nan 0.000 0.546 141 W N 1.211 122.462 121.300 -0.080 0.000 3.067 141 W HA 0.400 5.060 4.660 0.000 0.000 0.417 141 W C 1.014 177.523 176.519 -0.017 0.000 1.029 141 W CA -0.145 57.099 57.345 -0.169 0.000 1.992 141 W CB 0.886 30.034 29.460 -0.520 0.000 1.122 141 W HN 0.804 nan 8.180 nan 0.000 0.681 142 G N 1.111 110.056 108.800 0.242 0.000 2.621 142 G HA2 -0.047 3.913 3.960 0.000 0.000 0.271 142 G HA3 -0.047 3.913 3.960 0.000 0.000 0.271 142 G C 0.050 175.040 174.900 0.150 0.000 1.236 142 G CA -0.425 44.859 45.100 0.306 0.000 0.958 142 G HN -0.062 nan 8.290 nan 0.000 0.512 143 N N -0.746 117.957 118.700 0.006 0.000 2.356 143 N HA -0.015 4.726 4.740 0.000 0.000 0.252 143 N C 1.420 176.831 175.510 -0.166 0.000 1.241 143 N CA 0.815 53.633 53.050 -0.388 0.000 0.861 143 N CB 0.927 39.179 38.487 -0.392 0.000 1.075 143 N HN 0.489 nan 8.380 nan 0.000 0.461 144 T N -1.357 113.090 114.554 -0.179 0.000 3.092 144 T HA 0.212 4.562 4.350 0.000 0.000 0.258 144 T C 0.067 174.722 174.700 -0.075 0.000 1.031 144 T CA -0.289 61.757 62.100 -0.090 0.000 0.925 144 T CB 0.035 68.864 68.868 -0.065 0.000 1.036 144 T HN 0.184 nan 8.240 nan 0.000 0.544 145 K N 0.547 120.887 120.400 -0.099 0.000 2.270 145 K HA 0.829 5.149 4.320 0.000 0.000 0.255 145 K C 1.431 178.005 176.600 -0.043 0.000 0.936 145 K CA 0.012 56.261 56.287 -0.064 0.000 0.809 145 K CB 1.115 33.573 32.500 -0.069 0.000 1.131 145 K HN 0.330 nan 8.250 nan 0.000 0.427 146 S N 0.714 116.402 115.700 -0.020 0.000 2.357 146 S HA 0.147 4.617 4.470 0.000 0.000 0.221 146 S C 1.273 175.872 174.600 -0.001 0.000 1.031 146 S CA 1.608 59.806 58.200 -0.003 0.000 0.982 146 S CB -0.179 63.024 63.200 0.005 0.000 0.853 146 S HN 0.868 nan 8.310 nan 0.000 0.458 147 S N 0.153 115.850 115.700 -0.005 0.000 2.594 147 S HA 0.671 5.141 4.470 0.000 0.000 0.322 147 S C 0.412 175.006 174.600 -0.009 0.000 1.085 147 S CA -0.285 57.914 58.200 -0.001 0.000 1.116 147 S CB 0.120 nan 63.200 nan 0.000 0.979 147 S HN 1.816 nan 8.310 nan 0.000 0.465 148 G N 1.053 109.847 108.800 -0.009 0.000 2.331 148 G HA2 0.355 4.315 3.960 0.000 0.000 0.479 148 G HA3 0.355 4.315 3.960 0.000 0.000 0.479 148 G C -0.665 174.210 174.900 -0.042 0.000 1.262 148 G CA -0.237 44.853 45.100 -0.016 0.000 1.029 148 G HN 1.052 nan 8.290 nan 0.000 0.487 149 T N 0.155 114.678 114.554 -0.051 0.000 2.928 149 T HA 0.718 5.069 4.350 0.000 0.000 0.296 149 T C -0.646 173.969 174.700 -0.141 0.000 1.000 149 T CA 0.297 62.329 62.100 -0.114 0.000 0.989 149 T CB 1.560 70.443 68.868 0.024 0.000 1.005 149 T HN 1.536 nan 8.240 nan 0.000 0.442 150 S N 2.910 118.418 115.700 -0.319 0.000 2.461 150 S HA 0.415 4.885 4.470 0.000 0.000 0.245 150 S C -1.701 172.715 174.600 -0.307 0.000 1.039 150 S CA -0.590 57.495 58.200 -0.191 0.000 1.077 150 S CB 0.104 63.244 63.200 -0.101 0.000 1.171 150 S HN 0.547 nan 8.310 nan 0.000 0.433 151 Y N 4.834 125.160 120.300 0.044 0.000 2.327 151 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 151 Y C -1.407 174.526 175.900 0.055 0.000 1.035 151 Y CA -1.492 56.643 58.100 0.057 0.000 1.165 151 Y CB 0.724 39.222 38.460 0.063 0.000 1.181 151 Y HN 0.463 nan 8.280 nan 0.000 0.494 152 P HA 0.146 nan 4.420 nan 0.000 0.276 152 P C -0.473 176.937 177.300 0.183 0.000 1.252 152 P CA -0.252 62.935 63.100 0.145 0.000 0.802 152 P CB 1.784 33.549 31.700 0.110 0.000 1.035 153 D N -0.650 119.837 120.400 0.145 0.000 2.201 153 D HA 0.008 4.648 4.640 0.000 0.000 0.209 153 D C 0.801 177.233 176.300 0.221 0.000 0.961 153 D CA 0.890 54.966 54.000 0.126 0.000 0.861 153 D CB -0.092 40.757 40.800 0.082 0.000 0.997 153 D HN 0.278 nan 8.370 nan 0.000 0.486 154 V N -0.385 119.662 119.914 0.221 0.000 2.973 154 V HA 0.419 4.539 4.120 0.000 0.000 0.314 154 V C 0.099 176.278 176.094 0.141 0.000 1.066 154 V CA -1.252 61.197 62.300 0.247 0.000 1.021 154 V CB 1.598 33.488 31.823 0.111 0.000 1.076 154 V HN -0.098 nan 8.190 nan 0.000 0.462 155 L N 3.220 124.406 121.223 -0.060 0.000 2.455 155 L HA 0.397 4.737 4.340 0.000 0.000 0.272 155 L C 0.220 176.844 176.870 -0.409 0.000 1.174 155 L CA 0.631 55.080 54.840 -0.652 0.000 0.869 155 L CB -0.111 41.519 42.059 -0.714 0.000 1.130 155 L HN 0.743 nan 8.230 nan 0.000 0.474 156 K N 3.959 124.094 120.400 -0.442 0.000 2.156 156 K HA 0.516 4.836 4.320 0.000 0.000 0.254 156 K C -0.999 175.346 176.600 -0.426 0.000 0.950 156 K CA -0.394 55.685 56.287 -0.347 0.000 0.849 156 K CB 1.646 34.010 32.500 -0.226 0.000 1.100 156 K HN 0.610 nan 8.250 nan 0.000 0.434 157 c N 1.721 119.964 118.600 -0.595 0.000 2.707 157 c HA 0.695 5.265 4.570 0.000 0.000 0.313 157 c C -1.009 172.733 174.090 -0.581 0.000 1.209 157 c CA -0.803 55.130 56.329 -0.659 0.000 1.635 157 c CB 1.362 43.307 42.510 -0.942 0.000 2.206 157 c HN 0.747 nan 8.230 nan 0.000 0.485 158 L N 2.578 123.675 121.223 -0.210 0.000 2.493 158 L HA 0.520 4.860 4.340 0.000 0.000 0.265 158 L C -1.048 175.901 176.870 0.132 0.000 0.954 158 L CA -0.172 54.689 54.840 0.035 0.000 0.844 158 L CB 1.216 43.303 42.059 0.048 0.000 1.302 158 L HN 0.625 nan 8.230 nan 0.000 0.405 159 K N 4.078 124.619 120.400 0.235 0.000 2.234 159 K HA 0.866 5.186 4.320 0.000 0.000 0.277 159 K C -0.932 175.802 176.600 0.224 0.000 1.038 159 K CA -0.361 56.039 56.287 0.189 0.000 0.888 159 K CB 1.622 34.233 32.500 0.185 0.000 1.091 159 K HN 0.714 nan 8.250 nan 0.000 0.467 160 A N 4.419 127.311 122.820 0.118 0.000 2.486 160 A HA 0.632 4.953 4.320 0.000 0.000 0.300 160 A C -2.757 174.767 177.584 -0.100 0.000 1.048 160 A CA -1.594 50.454 52.037 0.018 0.000 0.696 160 A CB 1.438 20.453 19.000 0.025 0.000 1.278 160 A HN 0.449 nan 8.150 nan 0.000 0.405 161 P HA 0.478 nan 4.420 nan 0.000 0.284 161 P C -0.553 176.674 177.300 -0.122 0.000 1.258 161 P CA -0.335 62.672 63.100 -0.155 0.000 0.824 161 P CB 0.986 32.578 31.700 -0.179 0.000 1.038 162 I N 2.016 122.535 120.570 -0.086 0.000 2.588 162 I HA 0.122 4.292 4.170 0.000 0.000 0.283 162 I C 0.835 176.934 176.117 -0.030 0.000 1.119 162 I CA -0.235 61.039 61.300 -0.042 0.000 1.419 162 I CB 0.154 38.053 38.000 -0.168 0.000 1.394 162 I HN 0.131 nan 8.210 nan 0.000 0.562 163 L N 4.794 126.040 121.223 0.037 0.000 2.358 163 L HA 0.364 4.704 4.340 0.000 0.000 0.268 163 L C 0.592 177.483 176.870 0.034 0.000 1.032 163 L CA -0.723 54.128 54.840 0.019 0.000 0.805 163 L CB 1.617 43.693 42.059 0.029 0.000 1.253 163 L HN 0.661 nan 8.230 nan 0.000 0.452 164 S N -1.334 114.376 115.700 0.017 0.000 2.572 164 S HA -0.048 4.422 4.470 0.000 0.000 0.279 164 S C 0.587 175.214 174.600 0.045 0.000 1.341 164 S CA -0.433 57.778 58.200 0.020 0.000 1.043 164 S CB 1.128 64.334 63.200 0.009 0.000 0.887 164 S HN 0.738 nan 8.310 nan 0.000 0.516 165 D N 1.936 122.363 120.400 0.045 0.000 2.149 165 D HA -0.167 4.473 4.640 0.000 0.000 0.198 165 D C 2.128 178.463 176.300 0.058 0.000 0.990 165 D CA 1.993 56.030 54.000 0.062 0.000 0.839 165 D CB -0.367 40.464 40.800 0.051 0.000 0.948 165 D HN 0.686 nan 8.370 nan 0.000 0.460 166 S N -0.627 115.096 115.700 0.040 0.000 2.355 166 S HA -0.192 4.278 4.470 0.000 0.000 0.222 166 S C 2.196 176.817 174.600 0.035 0.000 1.031 166 S CA 1.580 59.800 58.200 0.034 0.000 0.993 166 S CB -0.929 62.284 63.200 0.022 0.000 0.859 166 S HN 0.344 nan 8.310 nan 0.000 0.453 167 S N 0.844 116.562 115.700 0.030 0.000 2.383 167 S HA -0.126 4.344 4.470 0.000 0.000 0.227 167 S C 2.142 176.763 174.600 0.036 0.000 1.026 167 S CA 0.818 59.031 58.200 0.022 0.000 0.981 167 S CB -1.415 61.793 63.200 0.014 0.000 0.818 167 S HN 0.679 nan 8.310 nan 0.000 0.472 168 c N 2.290 120.931 118.600 0.068 0.000 2.413 168 c HA 0.013 4.583 4.570 0.000 0.000 0.276 168 c C 2.724 176.900 174.090 0.142 0.000 1.236 168 c CA 1.276 57.675 56.329 0.117 0.000 1.735 168 c CB -1.242 41.346 42.510 0.130 0.000 2.031 168 c HN 0.655 nan 8.230 nan 0.000 0.474 169 K N 0.539 121.005 120.400 0.110 0.000 2.211 169 K HA -0.048 4.272 4.320 0.000 0.000 0.203 169 K C 2.381 179.028 176.600 0.079 0.000 1.050 169 K CA 1.509 57.863 56.287 0.112 0.000 0.945 169 K CB -0.270 32.282 32.500 0.087 0.000 0.732 169 K HN 0.673 nan 8.250 nan 0.000 0.451 170 S N 1.356 117.080 115.700 0.040 0.000 2.406 170 S HA 0.035 4.505 4.470 0.000 0.000 0.228 170 S C 2.151 176.725 174.600 -0.042 0.000 1.020 170 S CA 1.144 59.348 58.200 0.006 0.000 0.965 170 S CB -0.207 62.991 63.200 -0.003 0.000 0.798 170 S HN 0.262 nan 8.310 nan 0.000 0.488 171 A N -0.440 122.326 122.820 -0.089 0.000 1.929 171 A HA 0.264 4.584 4.320 0.000 0.000 0.216 171 A C 0.389 177.683 177.584 -0.484 0.000 1.176 171 A CA 0.752 52.600 52.037 -0.315 0.000 0.628 171 A CB -0.268 18.491 19.000 -0.402 0.000 0.816 171 A HN 0.515 nan 8.150 nan 0.000 0.444 172 Y N -0.580 119.754 120.300 0.058 0.000 2.748 172 Y HA 0.354 4.905 4.550 0.000 0.000 0.359 172 Y C -2.719 173.243 175.900 0.104 0.000 1.030 172 Y CA -3.237 54.931 58.100 0.113 0.000 1.169 172 Y CB 0.287 38.860 38.460 0.189 0.000 1.127 172 Y HN 0.084 nan 8.280 nan 0.000 0.644 173 P HA 0.017 nan 4.420 nan 0.000 0.256 173 P C 0.938 178.309 177.300 0.118 0.000 1.173 173 P CA 1.478 64.645 63.100 0.112 0.000 0.768 173 P CB 0.437 32.178 31.700 0.067 0.000 0.758 174 G N 3.332 112.193 108.800 0.103 0.000 2.198 174 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 174 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 174 G C 0.616 175.570 174.900 0.089 0.000 1.025 174 G CA 0.242 45.389 45.100 0.080 0.000 0.769 174 G HN 0.584 nan 8.290 nan 0.000 0.507 175 Q N -1.307 118.583 119.800 0.150 0.000 2.245 175 Q HA 0.304 4.645 4.340 0.000 0.000 0.250 175 Q C 0.837 176.962 176.000 0.207 0.000 0.830 175 Q CA -0.243 55.654 55.803 0.157 0.000 0.950 175 Q CB 1.002 29.889 28.738 0.248 0.000 1.124 175 Q HN 0.506 nan 8.270 nan 0.000 0.502 176 I N 2.735 123.432 120.570 0.212 0.000 2.371 176 I HA 0.126 4.296 4.170 0.000 0.000 0.290 176 I C 0.914 177.110 176.117 0.130 0.000 1.028 176 I CA 0.280 61.694 61.300 0.190 0.000 1.345 176 I CB 0.544 38.647 38.000 0.171 0.000 1.407 176 I HN 0.097 nan 8.210 nan 0.000 0.501 177 T N 1.389 116.017 114.554 0.124 0.000 2.905 177 T HA 0.298 4.648 4.350 0.000 0.000 0.279 177 T C 1.203 175.955 174.700 0.087 0.000 0.998 177 T CA -0.184 61.967 62.100 0.086 0.000 0.971 177 T CB 1.159 70.069 68.868 0.070 0.000 1.188 177 T HN 0.551 nan 8.240 nan 0.000 0.580 178 S N 0.187 115.923 115.700 0.060 0.000 2.474 178 S HA -0.057 4.413 4.470 0.000 0.000 0.235 178 S C 1.154 175.795 174.600 0.067 0.000 0.997 178 S CA 0.248 58.478 58.200 0.051 0.000 0.949 178 S CB -0.606 62.603 63.200 0.015 0.000 0.766 178 S HN 0.701 nan 8.310 nan 0.000 0.517 179 N N 0.975 119.728 118.700 0.089 0.000 2.268 179 N HA 0.347 5.088 4.740 0.000 0.000 0.204 179 N C -0.357 175.281 175.510 0.212 0.000 1.124 179 N CA 0.297 53.433 53.050 0.144 0.000 0.838 179 N CB 0.145 38.734 38.487 0.171 0.000 0.994 179 N HN 0.532 nan 8.380 nan 0.000 0.489 180 M N 0.226 119.941 119.600 0.191 0.000 2.572 180 M HA 0.472 4.952 4.480 0.000 0.000 0.299 180 M C -1.231 175.209 176.300 0.233 0.000 1.205 180 M CA -1.054 54.345 55.300 0.164 0.000 0.876 180 M CB 2.560 35.235 32.600 0.126 0.000 1.728 180 M HN -0.053 nan 8.290 nan 0.000 0.458 181 F N -0.951 119.049 119.950 0.084 0.000 2.613 181 F HA 0.818 5.345 4.527 0.000 0.000 0.310 181 F C -1.464 174.396 175.800 0.100 0.000 1.085 181 F CA -1.174 56.870 58.000 0.074 0.000 0.945 181 F CB 0.803 39.840 39.000 0.062 0.000 1.298 181 F HN 0.498 nan 8.300 nan 0.000 0.455 182 c N 2.391 121.149 118.600 0.263 0.000 2.364 182 c HA 0.930 5.500 4.570 0.000 0.000 0.356 182 c C 0.108 174.374 174.090 0.294 0.000 1.201 182 c CA -0.019 56.415 56.329 0.175 0.000 2.227 182 c CB 0.616 43.203 42.510 0.128 0.000 2.387 182 c HN 1.066 nan 8.230 nan 0.000 0.546 183 A N 2.315 125.286 122.820 0.252 0.000 2.476 183 A HA 0.637 4.957 4.320 0.000 0.000 0.280 183 A C -1.488 176.145 177.584 0.083 0.000 1.081 183 A CA -0.380 51.733 52.037 0.127 0.000 0.753 183 A CB 0.302 19.295 19.000 -0.011 0.000 1.248 183 A HN 0.767 nan 8.150 nan 0.000 0.424 184 Y N 3.076 123.406 120.300 0.051 0.000 2.327 184 Y HA 0.273 4.823 4.550 0.000 0.000 0.336 184 Y C 1.291 177.206 175.900 0.025 0.000 1.035 184 Y CA -0.814 57.307 58.100 0.034 0.000 1.165 184 Y CB 0.956 39.434 38.460 0.029 0.000 1.181 184 Y HN 0.540 nan 8.280 nan 0.000 0.494 185 L N 2.518 123.816 121.223 0.125 0.000 2.265 185 L HA -0.143 4.197 4.340 0.000 0.000 0.215 185 L C 2.211 179.126 176.870 0.075 0.000 1.117 185 L CA 1.845 56.727 54.840 0.070 0.000 0.782 185 L CB -1.613 40.467 42.059 0.036 0.000 0.914 185 L HN 0.961 nan 8.230 nan 0.000 0.441 186 E N 0.228 120.493 120.200 0.108 0.000 2.274 186 E HA 0.235 4.586 4.350 0.000 0.000 0.194 186 E C 1.318 177.954 176.600 0.059 0.000 0.996 186 E CA 0.773 57.215 56.400 0.070 0.000 0.840 186 E CB -0.466 29.271 29.700 0.061 0.000 0.772 186 E HN 0.538 nan 8.360 nan 0.000 0.491 187 G N 0.539 109.394 108.800 0.092 0.000 3.409 187 G HA2 -0.009 3.951 3.960 0.000 0.000 0.686 187 G HA3 -0.009 3.951 3.960 0.000 0.000 0.686 187 G C -0.126 174.803 174.900 0.047 0.000 1.017 187 G CA -0.200 44.944 45.100 0.073 0.000 0.854 187 G HN 0.818 nan 8.290 nan 0.000 0.508 188 K N 0.531 120.955 120.400 0.039 0.000 7.188 188 K HA 0.008 4.328 4.320 0.000 0.000 0.734 188 K C -0.492 176.201 176.600 0.155 0.000 2.514 188 K CA 1.404 57.733 56.287 0.071 0.000 1.818 188 K CB -0.192 32.317 32.500 0.014 0.000 2.025 188 K HN 1.150 nan 8.250 nan 0.000 0.292 189 D N 0.011 120.484 120.400 0.121 0.000 2.808 189 D HA 0.301 4.941 4.640 0.000 0.000 0.294 189 D C -1.151 175.211 176.300 0.103 0.000 1.278 189 D CA -0.350 53.728 54.000 0.130 0.000 0.756 189 D CB 1.567 42.428 40.800 0.102 0.000 1.271 189 D HN 0.252 nan 8.370 nan 0.000 0.425 190 S N -0.238 115.529 115.700 0.112 0.000 2.652 190 S HA 0.732 5.202 4.470 0.000 0.000 0.270 190 S C -0.322 174.315 174.600 0.061 0.000 1.243 190 S CA -0.432 57.824 58.200 0.093 0.000 0.999 190 S CB 1.350 64.617 63.200 0.112 0.000 0.973 190 S HN 0.563 nan 8.310 nan 0.000 0.544 191 c N 0.448 119.092 118.600 0.074 0.000 3.336 191 c HA 0.448 5.018 4.570 0.000 0.000 0.339 191 c C -1.417 172.752 174.090 0.131 0.000 1.468 191 c CA -0.657 55.718 56.329 0.078 0.000 1.287 191 c CB 1.041 43.579 42.510 0.047 0.000 1.682 191 c HN 0.855 nan 8.230 nan 0.000 0.451 192 Q N 0.821 120.715 119.800 0.157 0.000 2.320 192 Q HA 0.399 4.739 4.340 0.000 0.000 0.311 192 Q C 0.961 177.167 176.000 0.343 0.000 1.083 192 Q CA 2.192 58.136 55.803 0.235 0.000 1.001 192 Q CB 0.067 28.954 28.738 0.250 0.000 1.074 192 Q HN 1.501 nan 8.270 nan 0.000 0.379 193 G N 2.705 111.698 108.800 0.321 0.000 2.218 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 193 G C 0.456 175.594 174.900 0.396 0.000 0.994 193 G CA 0.095 45.437 45.100 0.403 0.000 0.637 193 G HN 0.611 nan 8.290 nan 0.000 0.505 194 D N 0.812 121.371 120.400 0.265 0.000 2.327 194 D HA 0.204 4.844 4.640 0.000 0.000 0.205 194 D C 1.401 177.797 176.300 0.160 0.000 0.989 194 D CA 0.633 54.755 54.000 0.204 0.000 0.873 194 D CB 0.141 41.027 40.800 0.144 0.000 0.955 194 D HN 0.305 nan 8.370 nan 0.000 0.515 195 S N -0.457 115.341 115.700 0.163 0.000 2.599 195 S HA 0.216 4.686 4.470 0.000 0.000 0.303 195 S C 1.537 176.153 174.600 0.025 0.000 1.267 195 S CA 1.087 59.372 58.200 0.142 0.000 1.055 195 S CB 0.592 63.963 63.200 0.284 0.000 0.790 195 S HN 0.509 nan 8.310 nan 0.000 0.500 196 G N 2.309 111.111 108.800 0.004 0.000 2.234 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 196 G C 0.442 175.370 174.900 0.046 0.000 0.987 196 G CA 0.112 45.197 45.100 -0.024 0.000 0.625 196 G HN 1.146 nan 8.290 nan 0.000 0.532 197 G N 0.757 109.609 108.800 0.086 0.000 2.599 197 G HA2 0.601 4.561 3.960 0.000 0.000 0.264 197 G HA3 0.601 4.561 3.960 0.000 0.000 0.264 197 G C -1.791 173.190 174.900 0.135 0.000 1.200 197 G CA -0.252 44.914 45.100 0.111 0.000 0.896 197 G HN 0.353 nan 8.290 nan 0.000 0.536 198 P HA 0.304 nan 4.420 nan 0.000 0.277 198 P C -0.822 176.551 177.300 0.122 0.000 1.240 198 P CA -0.369 62.828 63.100 0.162 0.000 0.798 198 P CB 1.851 33.717 31.700 0.277 0.000 0.979 199 V N 3.343 123.308 119.914 0.086 0.000 2.385 199 V HA 0.164 4.284 4.120 0.000 0.000 0.277 199 V C 0.122 176.233 176.094 0.029 0.000 1.012 199 V CA -0.625 61.686 62.300 0.019 0.000 0.832 199 V CB 1.720 33.521 31.823 -0.037 0.000 1.028 199 V HN 0.264 nan 8.190 nan 0.000 0.436 200 V N 3.870 123.794 119.914 0.017 0.000 2.398 200 V HA 0.466 4.586 4.120 0.000 0.000 0.286 200 V C -0.107 175.974 176.094 -0.022 0.000 1.026 200 V CA -0.320 61.964 62.300 -0.028 0.000 0.868 200 V CB 1.557 33.346 31.823 -0.057 0.000 0.982 200 V HN 0.943 nan 8.190 nan 0.000 0.443 201 c N 2.729 121.301 118.600 -0.045 0.000 2.364 201 c HA 0.555 5.125 4.570 0.000 0.000 0.324 201 c C 0.881 174.944 174.090 -0.046 0.000 1.234 201 c CA -0.838 55.463 56.329 -0.046 0.000 1.417 201 c CB 0.439 42.903 42.510 -0.076 0.000 2.101 201 c HN 1.004 nan 8.230 nan 0.000 0.466 202 S N 1.397 117.079 115.700 -0.030 0.000 3.614 202 S HA -0.112 4.358 4.470 0.000 0.000 0.360 202 S C 1.258 175.839 174.600 -0.031 0.000 1.023 202 S CA 1.581 59.765 58.200 -0.026 0.000 1.114 202 S CB -1.484 61.697 63.200 -0.032 0.000 0.907 202 S HN 2.455 nan 8.310 nan 0.000 0.470 203 G N -0.617 108.162 108.800 -0.034 0.000 2.168 203 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 203 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 203 G C 0.062 174.908 174.900 -0.090 0.000 0.977 203 G CA 1.041 46.109 45.100 -0.052 0.000 0.659 203 G HN 0.603 nan 8.290 nan 0.000 0.533 210 Q N 2.322 122.142 119.800 0.032 0.000 2.373 210 Q HA 0.503 4.843 4.340 0.000 0.000 0.210 210 Q C 0.623 176.782 176.000 0.266 0.000 0.913 210 Q CA 0.896 56.739 55.803 0.066 0.000 0.911 210 Q CB 1.587 30.285 28.738 -0.066 0.000 1.040 210 Q HN 0.773 nan 8.270 nan 0.000 0.521 211 G N 0.007 108.988 108.800 0.302 0.000 2.694 211 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 211 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 211 G C -1.252 173.782 174.900 0.223 0.000 1.386 211 G CA -0.411 44.920 45.100 0.386 0.000 0.872 211 G HN -0.042 nan 8.290 nan 0.000 0.475 212 I N 1.250 121.944 120.570 0.207 0.000 2.466 212 I HA 0.264 4.434 4.170 0.000 0.000 0.289 212 I C 0.390 176.631 176.117 0.207 0.000 1.026 212 I CA -0.866 60.535 61.300 0.167 0.000 1.078 212 I CB 1.397 39.455 38.000 0.097 0.000 1.249 212 I HN 0.157 nan 8.210 nan 0.000 0.429 213 V N 5.443 125.498 119.914 0.236 0.000 2.557 213 V HA 0.018 4.139 4.120 0.000 0.000 0.301 213 V C 1.121 177.223 176.094 0.014 0.000 1.026 213 V CA 0.809 63.181 62.300 0.120 0.000 1.137 213 V CB 0.762 32.678 31.823 0.155 0.000 0.917 213 V HN 1.034 nan 8.190 nan 0.000 0.484 214 S N 4.671 120.269 115.700 -0.171 0.000 3.429 214 S HA 0.342 4.812 4.470 0.000 0.000 0.237 214 S C -0.057 174.620 174.600 0.129 0.000 1.037 214 S CA 0.110 58.367 58.200 0.096 0.000 0.806 214 S CB 0.551 63.816 63.200 0.110 0.000 0.882 214 S HN 0.894 nan 8.310 nan 0.000 0.556 215 W N 0.061 121.189 121.300 -0.286 0.000 2.874 215 W HA 0.640 5.300 4.660 0.000 0.000 0.403 215 W C -0.373 175.969 176.519 -0.295 0.000 1.144 215 W CA -0.405 56.781 57.345 -0.265 0.000 1.175 215 W CB 0.274 29.576 29.460 -0.264 0.000 1.483 215 W HN 0.636 nan 8.180 nan 0.000 0.591 216 G N 0.117 108.941 108.800 0.041 0.000 2.320 216 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 216 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 216 G C -2.053 172.975 174.900 0.215 0.000 1.306 216 G CA -0.187 44.820 45.100 -0.154 0.000 0.836 216 G HN 0.646 nan 8.290 nan 0.000 0.517 220 c N 1.122 119.756 118.600 0.056 0.000 3.290 220 c HA 0.792 5.362 4.570 0.000 0.000 0.206 220 c C -0.368 173.749 174.090 0.045 0.000 1.639 220 c CA -0.590 55.768 56.329 0.049 0.000 1.408 220 c CB -1.098 41.434 42.510 0.038 0.000 2.197 220 c HN 0.570 nan 8.230 nan 0.000 0.508 221 Q N -0.049 119.780 119.800 0.048 0.000 2.889 221 Q HA 0.293 4.633 4.340 0.000 0.000 0.262 221 Q C -0.658 175.362 176.000 0.032 0.000 0.966 221 Q CA -0.329 55.496 55.803 0.036 0.000 0.858 221 Q CB 0.869 29.629 28.738 0.037 0.000 1.845 221 Q HN 0.445 nan 8.270 nan 0.000 0.464 222 K N 1.081 121.494 120.400 0.021 0.000 2.382 222 K HA 0.311 4.631 4.320 0.000 0.000 0.275 222 K C 0.606 177.203 176.600 -0.006 0.000 1.009 222 K CA 0.575 56.872 56.287 0.017 0.000 0.970 222 K CB -0.311 32.195 32.500 0.011 0.000 0.934 222 K HN 0.663 nan 8.250 nan 0.000 0.479 223 N N -0.070 118.623 118.700 -0.011 0.000 2.753 223 N HA -0.129 4.612 4.740 0.000 0.000 0.251 223 N C -0.877 174.559 175.510 -0.124 0.000 1.097 223 N CA 1.411 54.428 53.050 -0.055 0.000 0.786 223 N CB -0.573 37.878 38.487 -0.061 0.000 1.137 223 N HN 0.705 nan 8.380 nan 0.000 0.566 224 K N -0.050 120.306 120.400 -0.074 0.000 2.827 224 K HA 0.305 4.625 4.320 0.000 0.000 0.186 224 K C -2.426 174.210 176.600 0.059 0.000 1.093 224 K CA -1.059 55.173 56.287 -0.091 0.000 0.993 224 K CB 2.266 34.755 32.500 -0.019 0.000 1.199 224 K HN 0.114 nan 8.250 nan 0.000 0.598 225 P HA 0.119 nan 4.420 nan 0.000 0.274 225 P C 0.380 177.730 177.300 0.082 0.000 1.256 225 P CA -0.216 62.946 63.100 0.103 0.000 0.795 225 P CB 0.929 32.682 31.700 0.087 0.000 1.038 226 G N -0.260 108.550 108.800 0.015 0.000 2.503 226 G HA2 0.429 4.390 3.960 0.000 0.000 0.257 226 G HA3 0.429 4.390 3.960 0.000 0.000 0.257 226 G C -0.595 174.012 174.900 -0.489 0.000 1.214 226 G CA -0.413 44.532 45.100 -0.259 0.000 0.839 226 G HN 0.336 nan 8.290 nan 0.000 0.559 227 V N 1.599 120.903 119.914 -1.017 0.000 2.459 227 V HA 0.474 4.594 4.120 0.000 0.000 0.295 227 V C -0.925 174.455 176.094 -1.190 0.000 1.029 227 V CA -0.644 61.007 62.300 -1.082 0.000 0.874 227 V CB 0.866 31.636 31.823 -1.755 0.000 0.985 227 V HN 0.627 nan 8.190 nan 0.000 0.438 228 Y N 0.646 120.531 120.300 -0.691 0.000 2.524 228 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 228 Y C 0.752 176.367 175.900 -0.474 0.000 1.012 228 Y CA -0.924 56.778 58.100 -0.664 0.000 1.068 228 Y CB 1.813 39.607 38.460 -1.111 0.000 1.249 228 Y HN 0.506 nan 8.280 nan 0.000 0.468 229 T N 2.356 116.886 114.554 -0.040 0.000 2.814 229 T HA 0.093 4.443 4.350 0.000 0.000 0.297 229 T C -0.023 174.837 174.700 0.267 0.000 0.956 229 T CA -0.569 61.596 62.100 0.108 0.000 1.123 229 T CB 0.074 68.990 68.868 0.080 0.000 0.902 229 T HN 0.365 nan 8.240 nan 0.000 0.528 230 K N 4.099 124.743 120.400 0.405 0.000 2.228 230 K HA 0.175 4.496 4.320 0.000 0.000 0.284 230 K C 1.082 177.936 176.600 0.423 0.000 1.088 230 K CA -0.312 56.286 56.287 0.518 0.000 0.941 230 K CB -0.098 32.641 32.500 0.398 0.000 1.158 230 K HN 0.378 nan 8.250 nan 0.000 0.438 231 V N 3.640 123.782 119.914 0.381 0.000 2.392 231 V HA -0.352 3.768 4.120 0.000 0.000 0.249 231 V C 2.335 178.585 176.094 0.260 0.000 1.059 231 V CA 1.909 64.414 62.300 0.342 0.000 1.051 231 V CB -0.959 31.004 31.823 0.233 0.000 0.658 231 V HN 1.025 nan 8.190 nan 0.000 0.455 232 c N 0.544 119.230 118.600 0.144 0.000 2.409 232 c HA -0.114 4.456 4.570 0.000 0.000 0.284 232 c C 2.180 176.282 174.090 0.020 0.000 1.354 232 c CA 0.803 57.170 56.329 0.062 0.000 1.787 232 c CB -1.711 40.803 42.510 0.007 0.000 1.900 232 c HN 0.584 nan 8.230 nan 0.000 0.520 233 N N -0.220 118.456 118.700 -0.040 0.000 2.467 233 N HA 0.082 4.822 4.740 0.000 0.000 0.184 233 N C 0.606 175.869 175.510 -0.411 0.000 1.106 233 N CA 0.824 53.717 53.050 -0.263 0.000 0.892 233 N CB -0.318 37.890 38.487 -0.464 0.000 0.969 233 N HN 0.770 nan 8.380 nan 0.000 0.454 234 Y N -1.286 119.082 120.300 0.113 0.000 2.500 234 Y HA 0.262 4.812 4.550 0.000 0.000 0.246 234 Y C 1.768 177.814 175.900 0.245 0.000 1.146 234 Y CA -0.282 57.941 58.100 0.206 0.000 1.230 234 Y CB 0.221 38.825 38.460 0.239 0.000 1.214 234 Y HN -0.210 nan 8.280 nan 0.000 0.526 235 V N -0.621 119.435 119.914 0.236 0.000 2.324 235 V HA -0.329 3.791 4.120 0.000 0.000 0.250 235 V C 2.105 178.277 176.094 0.130 0.000 1.060 235 V CA 2.499 64.894 62.300 0.158 0.000 1.042 235 V CB -0.656 31.218 31.823 0.084 0.000 0.650 235 V HN 0.376 nan 8.190 nan 0.000 0.450 236 S N -1.577 114.206 115.700 0.138 0.000 2.345 236 S HA -0.242 4.229 4.470 0.000 0.000 0.220 236 S C 1.499 176.186 174.600 0.146 0.000 1.031 236 S CA 1.716 59.981 58.200 0.108 0.000 0.996 236 S CB -0.495 62.766 63.200 0.102 0.000 0.882 236 S HN 0.789 nan 8.310 nan 0.000 0.445 237 W N 2.428 123.770 121.300 0.069 0.000 2.338 237 W HA -0.108 4.552 4.660 0.000 0.000 0.304 237 W C 1.679 178.215 176.519 0.027 0.000 1.212 237 W CA 1.148 58.541 57.345 0.080 0.000 1.264 237 W CB -0.497 29.090 29.460 0.211 0.000 1.142 237 W HN 0.196 nan 8.180 nan 0.000 0.512 238 I N 0.816 121.436 120.570 0.083 0.000 2.113 238 I HA -0.366 3.804 4.170 0.000 0.000 0.238 238 I C 2.476 178.383 176.117 -0.351 0.000 1.070 238 I CA 1.923 63.087 61.300 -0.228 0.000 1.332 238 I CB -0.716 37.303 38.000 0.032 0.000 1.044 238 I HN -0.076 nan 8.210 nan 0.000 0.402 239 K N 0.096 120.383 120.400 -0.188 0.000 2.063 239 K HA -0.278 4.042 4.320 0.000 0.000 0.208 239 K C 2.182 178.631 176.600 -0.252 0.000 1.048 239 K CA 1.634 57.800 56.287 -0.201 0.000 0.928 239 K CB -0.222 32.217 32.500 -0.101 0.000 0.713 239 K HN 0.171 nan 8.250 nan 0.000 0.442 240 Q N 0.611 120.275 119.800 -0.227 0.000 2.083 240 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 240 Q C 1.808 177.609 176.000 -0.331 0.000 0.969 240 Q CA 1.895 57.568 55.803 -0.216 0.000 0.838 240 Q CB -0.238 28.422 28.738 -0.130 0.000 0.900 240 Q HN 0.190 nan 8.270 nan 0.000 0.436 241 T N 0.761 114.994 114.554 -0.535 0.000 2.746 241 T HA -0.079 4.271 4.350 0.000 0.000 0.267 241 T C 1.721 176.012 174.700 -0.681 0.000 1.039 241 T CA 1.382 63.091 62.100 -0.652 0.000 1.142 241 T CB -0.225 67.980 68.868 -1.106 0.000 0.866 241 T HN 0.259 nan 8.240 nan 0.000 0.444 242 I N 1.295 121.345 120.570 -0.867 0.000 2.226 242 I HA -0.185 3.985 4.170 0.000 0.000 0.245 242 I C 2.864 178.632 176.117 -0.582 0.000 1.100 242 I CA 1.186 61.755 61.300 -1.218 0.000 1.374 242 I CB -0.424 36.916 38.000 -1.101 0.000 1.057 242 I HN 0.200 nan 8.210 nan 0.000 0.413 243 A N 0.245 122.847 122.820 -0.363 0.000 2.014 243 A HA -0.119 4.201 4.320 0.000 0.000 0.218 243 A C 2.079 179.600 177.584 -0.105 0.000 1.163 243 A CA 1.612 53.542 52.037 -0.178 0.000 0.652 243 A CB -0.444 18.471 19.000 -0.143 0.000 0.808 243 A HN 0.509 nan 8.150 nan 0.000 0.449 244 S N -0.744 114.880 115.700 -0.128 0.000 2.583 244 S HA 0.313 4.784 4.470 0.000 0.000 0.239 244 S C 0.164 174.759 174.600 -0.007 0.000 0.966 244 S CA -0.744 57.420 58.200 -0.060 0.000 0.973 244 S CB -0.191 62.967 63.200 -0.070 0.000 0.794 244 S HN 0.459 nan 8.310 nan 0.000 0.463 245 N N 0.000 118.730 118.700 0.050 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.667 38.487 0.301 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667