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 2fx6_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV 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 0.000 176.107 176.117 -0.017 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 3.726 123.642 119.914 0.004 0.000 2.483 17 V HA 0.717 4.837 4.120 0.000 0.000 0.295 17 V C 1.072 177.166 176.094 0.001 0.000 1.035 17 V CA 0.392 62.690 62.300 -0.003 0.000 0.896 17 V CB 1.485 33.313 31.823 0.008 0.000 0.986 17 V HN 1.137 nan 8.190 nan 0.000 0.447 18 G N 3.399 112.193 108.800 -0.009 0.000 2.179 18 G HA2 -0.154 3.806 3.960 0.000 0.000 0.257 18 G HA3 -0.154 3.806 3.960 0.000 0.000 0.257 18 G C 0.478 175.383 174.900 0.008 0.000 1.010 18 G CA 0.329 45.421 45.100 -0.014 0.000 0.736 18 G HN 1.316 nan 8.290 nan 0.000 0.513 19 G N -0.838 107.966 108.800 0.007 0.000 2.702 19 G HA2 0.878 4.838 3.960 0.000 0.000 0.254 19 G HA3 0.878 4.838 3.960 0.000 0.000 0.254 19 G C -0.342 174.602 174.900 0.073 0.000 1.380 19 G CA -0.422 44.686 45.100 0.013 0.000 1.042 19 G HN 1.257 nan 8.290 nan 0.000 0.557 20 Y N -3.295 116.984 120.300 -0.035 0.000 2.638 20 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 20 Y C -0.104 175.769 175.900 -0.046 0.000 1.084 20 Y CA -1.412 56.667 58.100 -0.035 0.000 1.068 20 Y CB 0.555 38.998 38.460 -0.029 0.000 1.294 20 Y HN 0.408 nan 8.280 nan 0.000 0.480 21 T N 1.581 116.177 114.554 0.071 0.000 2.784 21 T HA 0.069 4.420 4.350 0.000 0.000 0.291 21 T C 0.834 175.540 174.700 0.009 0.000 0.942 21 T CA -0.207 61.885 62.100 -0.014 0.000 1.161 21 T CB 0.140 69.031 68.868 0.039 0.000 0.885 21 T HN 0.904 nan 8.240 nan 0.000 0.534 22 c N 2.755 121.264 118.600 -0.152 0.000 2.413 22 c HA 0.311 4.882 4.570 0.000 0.000 0.276 22 c C 1.703 175.806 174.090 0.021 0.000 1.248 22 c CA 0.473 56.746 56.329 -0.093 0.000 1.742 22 c CB -1.646 40.746 42.510 -0.198 0.000 2.017 22 c HN 1.242 nan 8.230 nan 0.000 0.481 23 G N -0.754 108.044 108.800 -0.003 0.000 2.885 23 G HA2 0.431 4.391 3.960 0.000 0.000 0.685 23 G HA3 0.431 4.391 3.960 0.000 0.000 0.685 23 G C -0.493 174.406 174.900 -0.002 0.000 1.216 23 G CA -0.495 44.615 45.100 0.017 0.000 0.790 23 G HN 1.015 nan 8.290 nan 0.000 0.631 24 A N 1.500 124.327 122.820 0.012 0.000 2.567 24 A HA 0.497 4.817 4.320 0.000 0.000 0.240 24 A C 1.363 178.951 177.584 0.006 0.000 1.053 24 A CA 1.247 53.294 52.037 0.017 0.000 0.755 24 A CB -0.445 18.571 19.000 0.027 0.000 0.978 24 A HN 2.213 nan 8.150 nan 0.000 0.507 25 N N 0.364 119.065 118.700 0.002 0.000 2.696 25 N HA -0.229 4.511 4.740 0.000 0.000 0.249 25 N C 0.760 176.250 175.510 -0.033 0.000 1.090 25 N CA 1.332 54.375 53.050 -0.012 0.000 0.716 25 N CB -1.508 36.983 38.487 0.007 0.000 1.020 25 N HN 0.945 nan 8.380 nan 0.000 0.548 26 T N -4.803 109.722 114.554 -0.049 0.000 3.081 26 T HA 0.193 4.543 4.350 0.000 0.000 0.255 26 T C 0.596 175.241 174.700 -0.092 0.000 1.113 26 T CA 0.326 62.402 62.100 -0.040 0.000 1.082 26 T CB 0.489 69.348 68.868 -0.016 0.000 0.939 26 T HN 0.056 nan 8.240 nan 0.000 0.506 27 V N 3.618 123.416 119.914 -0.193 0.000 2.320 27 V HA 0.298 4.418 4.120 0.000 0.000 0.257 27 V C -1.713 174.070 176.094 -0.518 0.000 0.996 27 V CA -1.616 60.413 62.300 -0.451 0.000 0.928 27 V CB 1.205 32.740 31.823 -0.480 0.000 1.169 27 V HN 0.174 nan 8.190 nan 0.000 0.475 28 P HA -0.110 nan 4.420 nan 0.000 0.230 28 P C 0.873 178.133 177.300 -0.066 0.000 1.158 28 P CA 1.021 64.052 63.100 -0.116 0.000 0.769 28 P CB 0.052 31.757 31.700 0.007 0.000 0.807 29 Y N -1.666 118.659 120.300 0.042 0.000 2.457 29 Y HA 0.436 4.986 4.550 0.001 0.000 0.263 29 Y C 1.105 177.042 175.900 0.063 0.000 1.164 29 Y CA -1.097 57.034 58.100 0.052 0.000 1.274 29 Y CB -1.005 37.481 38.460 0.044 0.000 1.097 29 Y HN -0.158 nan 8.280 nan 0.000 0.523 30 Q N 2.830 122.505 119.800 -0.209 0.000 2.304 30 Q HA 0.438 4.778 4.340 0.000 0.000 0.260 30 Q C -0.470 175.615 176.000 0.142 0.000 0.965 30 Q CA -0.452 55.334 55.803 -0.029 0.000 0.898 30 Q CB 1.421 30.036 28.738 -0.206 0.000 1.196 30 Q HN 0.356 nan 8.270 nan 0.000 0.402 31 V N 0.748 120.784 119.914 0.203 0.000 3.074 31 V HA 0.859 4.980 4.120 0.000 0.000 0.314 31 V C -0.903 175.341 176.094 0.249 0.000 1.117 31 V CA -0.647 61.767 62.300 0.190 0.000 1.014 31 V CB 2.108 33.990 31.823 0.098 0.000 1.057 31 V HN 0.745 nan 8.190 nan 0.000 0.438 32 S N 2.670 118.415 115.700 0.075 0.000 2.473 32 S HA 0.728 5.199 4.470 0.000 0.000 0.307 32 S C -0.821 173.646 174.600 -0.221 0.000 1.094 32 S CA -0.745 57.431 58.200 -0.040 0.000 1.070 32 S CB 0.773 63.741 63.200 -0.387 0.000 1.019 32 S HN 0.813 nan 8.310 nan 0.000 0.480 33 L N 5.220 126.176 121.223 -0.445 0.000 2.282 33 L HA 0.542 4.883 4.340 0.000 0.000 0.288 33 L C 0.543 176.907 176.870 -0.843 0.000 1.033 33 L CA -0.670 53.767 54.840 -0.672 0.000 0.807 33 L CB 1.173 42.622 42.059 -1.017 0.000 1.209 33 L HN 0.673 nan 8.230 nan 0.000 0.423 38 G N 0.564 109.283 108.800 -0.135 0.000 2.176 38 G HA2 -0.076 3.884 3.960 0.000 0.000 0.232 38 G HA3 -0.076 3.884 3.960 0.000 0.000 0.232 38 G C -0.200 174.792 174.900 0.154 0.000 0.986 38 G CA 0.704 45.822 45.100 0.030 0.000 0.643 38 G HN 2.042 nan 8.290 nan 0.000 0.522 39 Y N -2.739 117.536 120.300 -0.041 0.000 2.732 39 Y HA 0.672 5.223 4.550 0.000 0.000 0.342 39 Y C -0.621 175.272 175.900 -0.010 0.000 1.203 39 Y CA -1.627 56.449 58.100 -0.039 0.000 1.092 39 Y CB 0.078 38.513 38.460 -0.040 0.000 1.345 39 Y HN 0.471 nan 8.280 nan 0.000 0.458 40 H N 2.466 121.465 119.070 -0.118 0.000 2.819 40 H HA 0.397 4.954 4.556 0.000 0.000 0.303 40 H C -0.125 175.156 175.328 -0.079 0.000 1.058 40 H CA -0.033 55.874 56.048 -0.236 0.000 1.471 40 H CB 0.543 30.162 29.762 -0.237 0.000 1.480 40 H HN 0.650 nan 8.280 nan 0.000 0.517 41 F N 1.056 120.558 119.950 -0.746 0.000 2.789 41 F HA 0.451 4.978 4.527 0.000 0.000 0.320 41 F C -0.416 175.137 175.800 -0.412 0.000 1.079 41 F CA -0.688 57.065 58.000 -0.412 0.000 1.205 41 F CB 0.018 38.844 39.000 -0.290 0.000 1.046 41 F HN 0.442 nan 8.300 nan 0.000 0.586 42 c N 0.395 118.322 118.600 -1.122 0.000 3.312 42 c HA 0.770 5.341 4.570 0.000 0.000 0.332 42 c C 0.575 174.456 174.090 -0.350 0.000 1.340 42 c CA -0.548 55.466 56.329 -0.526 0.000 1.265 42 c CB 1.191 43.473 42.510 -0.381 0.000 1.563 42 c HN 0.682 nan 8.230 nan 0.000 0.471 43 G N -0.288 108.503 108.800 -0.016 0.000 2.705 43 G HA2 0.859 4.819 3.960 0.000 0.000 0.299 43 G HA3 0.859 4.819 3.960 0.000 0.000 0.299 43 G C -0.351 174.576 174.900 0.044 0.000 1.315 43 G CA 0.121 45.309 45.100 0.147 0.000 1.045 43 G HN 1.491 nan 8.290 nan 0.000 0.517 44 G N -1.877 106.983 108.800 0.100 0.000 2.495 44 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 44 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 44 G C -1.417 173.569 174.900 0.144 0.000 1.397 44 G CA -0.277 44.875 45.100 0.087 0.000 0.790 44 G HN 0.911 nan 8.290 nan 0.000 0.486 45 S N -0.705 115.085 115.700 0.149 0.000 2.521 45 S HA 0.557 5.027 4.470 0.000 0.000 0.295 45 S C -0.865 173.838 174.600 0.172 0.000 1.098 45 S CA -0.511 57.811 58.200 0.203 0.000 0.999 45 S CB 1.767 65.071 63.200 0.174 0.000 1.034 45 S HN 0.788 nan 8.310 nan 0.000 0.483 46 L N 4.664 126.005 121.223 0.197 0.000 2.313 46 L HA 0.469 4.809 4.340 0.000 0.000 0.282 46 L C 0.502 177.456 176.870 0.141 0.000 1.092 46 L CA 0.206 55.143 54.840 0.161 0.000 0.831 46 L CB 0.143 42.297 42.059 0.159 0.000 1.159 46 L HN 0.815 nan 8.230 nan 0.000 0.442 47 I N 1.003 121.653 120.570 0.133 0.000 4.057 47 I HA 0.451 4.621 4.170 0.000 0.000 0.334 47 I C -0.215 175.960 176.117 0.096 0.000 1.308 47 I CA -0.253 61.102 61.300 0.093 0.000 1.125 47 I CB -0.099 37.945 38.000 0.073 0.000 1.034 47 I HN 0.693 nan 8.210 nan 0.000 0.401 48 N N -0.577 118.204 118.700 0.134 0.000 3.227 48 N HA 0.117 4.857 4.740 0.000 0.000 0.241 48 N C 0.276 175.867 175.510 0.135 0.000 1.480 48 N CA -0.126 53.002 53.050 0.129 0.000 0.886 48 N CB 0.609 39.185 38.487 0.148 0.000 1.406 48 N HN -0.091 nan 8.380 nan 0.000 0.514 49 S N -1.627 114.139 115.700 0.110 0.000 2.507 49 S HA -0.122 4.349 4.470 0.000 0.000 0.235 49 S C 0.900 175.533 174.600 0.056 0.000 0.988 49 S CA 1.033 59.279 58.200 0.078 0.000 0.944 49 S CB -0.371 62.863 63.200 0.057 0.000 0.762 49 S HN 0.664 nan 8.310 nan 0.000 0.526 50 Q N -1.054 118.794 119.800 0.080 0.000 2.164 50 Q HA 0.295 4.636 4.340 0.000 0.000 0.226 50 Q C -1.415 174.452 176.000 -0.222 0.000 0.813 50 Q CA -0.339 55.415 55.803 -0.082 0.000 0.978 50 Q CB 0.738 29.402 28.738 -0.124 0.000 1.149 50 Q HN 0.623 nan 8.270 nan 0.000 0.489 51 W N -0.263 121.044 121.300 0.012 0.000 2.915 51 W HA 0.572 5.233 4.660 0.001 0.000 0.337 51 W C -0.910 175.623 176.519 0.023 0.000 1.102 51 W CA -0.634 56.717 57.345 0.009 0.000 1.224 51 W CB 1.470 30.926 29.460 -0.006 0.000 1.416 51 W HN -0.348 nan 8.180 nan 0.000 0.503 52 V N 3.033 123.105 119.914 0.265 0.000 2.680 52 V HA 0.622 4.742 4.120 0.000 0.000 0.309 52 V C -0.688 175.521 176.094 0.191 0.000 1.052 52 V CA -1.139 61.268 62.300 0.179 0.000 0.908 52 V CB 1.924 33.807 31.823 0.101 0.000 1.001 52 V HN 0.285 nan 8.190 nan 0.000 0.431 53 V N 2.875 122.879 119.914 0.150 0.000 2.513 53 V HA 0.789 4.909 4.120 0.000 0.000 0.299 53 V C 0.075 176.227 176.094 0.097 0.000 1.035 53 V CA 0.034 62.414 62.300 0.135 0.000 0.889 53 V CB 1.692 33.588 31.823 0.120 0.000 0.988 53 V HN 0.973 nan 8.190 nan 0.000 0.440 54 S N 2.590 118.334 115.700 0.074 0.000 2.880 54 S HA 0.896 5.366 4.470 0.000 0.000 0.308 54 S C -0.749 173.839 174.600 -0.020 0.000 1.195 54 S CA 0.123 58.337 58.200 0.023 0.000 0.866 54 S CB 1.725 64.925 63.200 0.000 0.000 1.254 54 S HN 1.159 nan 8.310 nan 0.000 0.571 55 A N 0.478 123.240 122.820 -0.097 0.000 2.306 55 A HA 0.777 5.098 4.320 0.000 0.000 0.314 55 A C 1.078 178.521 177.584 -0.235 0.000 1.164 55 A CA 0.093 52.024 52.037 -0.178 0.000 0.822 55 A CB 0.638 19.458 19.000 -0.300 0.000 1.130 55 A HN 1.346 nan 8.150 nan 0.000 0.496 56 A N 0.990 123.623 122.820 -0.311 0.000 1.972 56 A HA -0.150 4.170 4.320 0.000 0.000 0.219 56 A C 1.659 179.017 177.584 -0.376 0.000 1.169 56 A CA 1.736 53.484 52.037 -0.483 0.000 0.635 56 A CB -0.957 17.333 19.000 -1.183 0.000 0.810 56 A HN 1.066 nan 8.150 nan 0.000 0.446 57 H N -2.550 116.369 119.070 -0.251 0.000 2.556 57 H HA 0.057 4.613 4.556 0.000 0.000 0.268 57 H C 1.038 176.415 175.328 0.083 0.000 0.996 57 H CA 0.999 57.048 56.048 0.002 0.000 1.157 57 H CB -0.545 29.281 29.762 0.107 0.000 1.355 57 H HN 0.392 nan 8.280 nan 0.000 0.597 58 c N 0.771 119.287 118.600 -0.140 0.000 2.791 58 c HA 0.112 4.683 4.570 0.000 0.000 0.270 58 c C 0.754 174.931 174.090 0.145 0.000 1.257 58 c CA -0.676 55.682 56.329 0.047 0.000 1.699 58 c CB -1.967 40.528 42.510 -0.024 0.000 1.904 58 c HN 0.577 nan 8.230 nan 0.000 0.603 59 Y N 3.987 124.285 120.300 -0.002 0.000 2.610 59 Y HA 0.350 4.901 4.550 0.001 0.000 0.332 59 Y C 0.482 176.359 175.900 -0.040 0.000 1.201 59 Y CA 0.802 58.901 58.100 -0.001 0.000 1.465 59 Y CB 0.102 38.551 38.460 -0.019 0.000 1.283 59 Y HN 0.490 nan 8.280 nan 0.000 0.563 60 K N 2.208 121.910 120.400 -1.163 0.000 2.711 60 K HA 0.550 4.870 4.320 0.000 0.000 0.294 60 K C -1.589 174.520 176.600 -0.819 0.000 1.037 60 K CA -0.783 54.988 56.287 -0.859 0.000 0.858 60 K CB 0.570 32.721 32.500 -0.582 0.000 1.521 60 K HN 0.557 nan 8.250 nan 0.000 0.386 61 S N -0.706 114.711 115.700 -0.470 0.000 2.687 61 S HA 0.694 5.164 4.470 0.000 0.000 0.283 61 S C 0.748 175.221 174.600 -0.212 0.000 1.170 61 S CA -0.069 57.965 58.200 -0.277 0.000 1.008 61 S CB 1.017 64.138 63.200 -0.131 0.000 1.026 61 S HN 1.757 nan 8.310 nan 0.000 0.541 62 G N 0.498 109.213 108.800 -0.141 0.000 2.248 62 G HA2 -0.175 3.785 3.960 0.000 0.000 0.263 62 G HA3 -0.175 3.785 3.960 0.000 0.000 0.263 62 G C -0.326 174.509 174.900 -0.108 0.000 1.082 62 G CA -0.108 44.925 45.100 -0.113 0.000 0.863 62 G HN 0.775 nan 8.290 nan 0.000 0.495 63 I N 0.141 120.659 120.570 -0.087 0.000 2.353 63 I HA 0.446 4.617 4.170 0.000 0.000 0.293 63 I C 0.602 176.680 176.117 -0.065 0.000 0.992 63 I CA -0.544 60.735 61.300 -0.033 0.000 1.268 63 I CB 1.680 39.681 38.000 0.002 0.000 1.387 63 I HN 0.429 nan 8.210 nan 0.000 0.478 64 Q N 6.066 125.810 119.800 -0.092 0.000 3.106 64 Q HA 0.682 5.022 4.340 0.000 0.000 0.247 64 Q C -1.123 174.780 176.000 -0.162 0.000 1.033 64 Q CA -0.840 54.886 55.803 -0.128 0.000 0.888 64 Q CB 1.934 30.561 28.738 -0.185 0.000 1.586 64 Q HN 0.550 nan 8.270 nan 0.000 0.482 65 R N 0.490 120.924 120.500 -0.109 0.000 3.321 65 R HA 0.261 4.602 4.340 0.000 0.000 0.285 65 R C -1.677 174.656 176.300 0.055 0.000 1.149 65 R CA -0.286 55.796 56.100 -0.031 0.000 1.191 65 R CB 0.576 30.724 30.300 -0.255 0.000 1.276 65 R HN 0.388 nan 8.270 nan 0.000 0.429 70 E N 0.130 120.428 120.200 0.163 0.000 2.283 70 E HA 0.494 4.844 4.350 0.000 0.000 0.267 70 E C -0.000 176.786 176.600 0.310 0.000 1.045 70 E CA -0.341 56.170 56.400 0.184 0.000 0.884 70 E CB 2.690 32.429 29.700 0.066 0.000 1.106 70 E HN 0.189 nan 8.360 nan 0.000 0.408 71 D N 0.024 120.583 120.400 0.264 0.000 2.957 71 D HA -0.064 4.577 4.640 0.000 0.000 0.175 71 D C -0.276 176.217 176.300 0.322 0.000 1.502 71 D CA -0.174 53.997 54.000 0.284 0.000 1.524 71 D CB 0.122 41.002 40.800 0.134 0.000 1.300 71 D HN 0.248 nan 8.370 nan 0.000 0.241 72 N N 1.280 120.078 118.700 0.164 0.000 2.401 72 N HA 0.090 4.831 4.740 0.000 0.000 0.255 72 N C 1.159 176.675 175.510 0.010 0.000 1.110 72 N CA -0.043 53.074 53.050 0.112 0.000 0.949 72 N CB 0.577 39.106 38.487 0.071 0.000 1.110 72 N HN 0.469 nan 8.380 nan 0.000 0.490 73 I N 0.346 120.837 120.570 -0.131 0.000 3.444 73 I HA 0.076 4.246 4.170 0.000 0.000 0.287 73 I C 0.500 176.536 176.117 -0.134 0.000 1.302 73 I CA 0.411 61.538 61.300 -0.290 0.000 1.368 73 I CB -0.079 37.502 38.000 -0.700 0.000 1.048 73 I HN 0.221 nan 8.210 nan 0.000 0.487 74 N N 0.866 119.532 118.700 -0.057 0.000 2.220 74 N HA 0.232 4.973 4.740 0.000 0.000 0.195 74 N C -0.172 175.345 175.510 0.012 0.000 1.123 74 N CA 0.309 53.349 53.050 -0.016 0.000 0.874 74 N CB 1.759 40.246 38.487 -0.000 0.000 0.995 74 N HN 0.187 nan 8.380 nan 0.000 0.498 75 V N 1.386 121.312 119.914 0.020 0.000 2.588 75 V HA 0.312 4.432 4.120 0.000 0.000 0.304 75 V C 0.007 176.121 176.094 0.034 0.000 1.042 75 V CA -0.843 61.474 62.300 0.028 0.000 0.877 75 V CB 2.751 34.590 31.823 0.026 0.000 0.996 75 V HN -0.280 nan 8.190 nan 0.000 0.425 76 V N 4.596 124.526 119.914 0.027 0.000 2.405 76 V HA 0.226 4.346 4.120 0.000 0.000 0.264 76 V C 0.902 176.990 176.094 -0.009 0.000 1.048 76 V CA 0.223 62.523 62.300 0.000 0.000 0.966 76 V CB 0.806 32.607 31.823 -0.036 0.000 1.015 76 V HN 1.033 nan 8.190 nan 0.000 0.477 77 E N 3.506 123.703 120.200 -0.004 0.000 2.489 77 E HA 0.429 4.779 4.350 0.000 0.000 0.204 77 E C 0.871 177.463 176.600 -0.013 0.000 1.006 77 E CA 0.427 56.826 56.400 -0.001 0.000 0.936 77 E CB 0.982 30.693 29.700 0.017 0.000 1.002 77 E HN 0.928 nan 8.360 nan 0.000 0.488 78 G N 1.343 110.125 108.800 -0.031 0.000 2.617 78 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 78 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 78 G C -0.082 174.801 174.900 -0.030 0.000 1.214 78 G CA -0.409 44.667 45.100 -0.040 0.000 0.796 78 G HN 0.051 nan 8.290 nan 0.000 0.654 79 N N -1.524 117.153 118.700 -0.038 0.000 2.962 79 N HA -0.138 4.602 4.740 0.000 0.000 0.206 79 N C 0.443 175.939 175.510 -0.023 0.000 0.907 79 N CA 1.996 55.034 53.050 -0.020 0.000 1.029 79 N CB -0.854 37.635 38.487 0.004 0.000 1.009 79 N HN 0.911 nan 8.380 nan 0.000 0.587 80 E N 1.402 121.567 120.200 -0.059 0.000 2.383 80 E HA 0.343 4.693 4.350 0.000 0.000 0.264 80 E C 0.067 176.588 176.600 -0.133 0.000 1.050 80 E CA 0.463 56.824 56.400 -0.065 0.000 0.896 80 E CB 0.652 30.253 29.700 -0.165 0.000 0.982 80 E HN 0.127 nan 8.360 nan 0.000 0.424 81 Q N 1.779 121.574 119.800 -0.010 0.000 2.285 81 Q HA 0.386 4.726 4.340 0.000 0.000 0.269 81 Q C -1.323 174.819 176.000 0.236 0.000 1.030 81 Q CA -0.650 55.156 55.803 0.005 0.000 0.788 81 Q CB 1.399 30.157 28.738 0.032 0.000 1.266 81 Q HN 0.366 nan 8.270 nan 0.000 0.438 82 F N 3.375 123.305 119.950 -0.034 0.000 2.402 82 F HA 0.575 5.102 4.527 0.000 0.000 0.355 82 F C -0.053 175.722 175.800 -0.042 0.000 1.123 82 F CA -1.200 56.774 58.000 -0.044 0.000 1.021 82 F CB 0.801 39.774 39.000 -0.046 0.000 1.160 82 F HN 0.345 nan 8.300 nan 0.000 0.451 83 I N 1.849 122.490 120.570 0.118 0.000 2.582 83 I HA 0.300 4.470 4.170 0.000 0.000 0.292 83 I C -0.098 176.015 176.117 -0.007 0.000 1.066 83 I CA -0.641 60.683 61.300 0.039 0.000 1.053 83 I CB 2.327 40.336 38.000 0.015 0.000 1.241 83 I HN 0.308 nan 8.210 nan 0.000 0.421 84 S N 3.250 118.938 115.700 -0.019 0.000 2.592 84 S HA 0.535 5.005 4.470 0.000 0.000 0.271 84 S C 0.221 174.784 174.600 -0.062 0.000 1.326 84 S CA -0.656 57.519 58.200 -0.043 0.000 1.024 84 S CB 1.369 64.547 63.200 -0.037 0.000 0.921 84 S HN 0.689 nan 8.310 nan 0.000 0.527 85 A N 1.473 124.252 122.820 -0.067 0.000 2.363 85 A HA 0.463 4.783 4.320 0.000 0.000 0.270 85 A C 1.179 178.713 177.584 -0.084 0.000 1.121 85 A CA -0.452 51.535 52.037 -0.083 0.000 0.800 85 A CB 0.549 19.511 19.000 -0.064 0.000 1.052 85 A HN 0.732 nan 8.150 nan 0.000 0.493 86 S N 0.856 116.486 115.700 -0.116 0.000 2.404 86 S HA 0.106 4.576 4.470 0.000 0.000 0.223 86 S C 0.687 175.244 174.600 -0.071 0.000 1.040 86 S CA 1.289 59.431 58.200 -0.098 0.000 0.957 86 S CB -0.247 62.871 63.200 -0.136 0.000 0.826 86 S HN 0.848 nan 8.310 nan 0.000 0.491 87 K N -0.395 119.954 120.400 -0.085 0.000 2.551 87 K HA 0.637 4.957 4.320 0.000 0.000 0.269 87 K C -1.615 175.004 176.600 0.032 0.000 0.949 87 K CA -0.782 55.502 56.287 -0.006 0.000 0.849 87 K CB 1.682 34.189 32.500 0.011 0.000 1.411 87 K HN -0.069 nan 8.250 nan 0.000 0.432 88 S N 1.603 117.380 115.700 0.127 0.000 2.502 88 S HA 0.538 5.008 4.470 0.000 0.000 0.304 88 S C -0.640 174.089 174.600 0.214 0.000 1.097 88 S CA -0.812 57.507 58.200 0.200 0.000 1.045 88 S CB 0.586 63.970 63.200 0.308 0.000 1.019 88 S HN 0.501 nan 8.310 nan 0.000 0.481 89 I N 3.020 123.723 120.570 0.222 0.000 2.437 89 I HA 0.307 4.477 4.170 0.000 0.000 0.279 89 I C -0.539 175.716 176.117 0.230 0.000 1.028 89 I CA -0.722 60.702 61.300 0.206 0.000 1.142 89 I CB 1.351 39.488 38.000 0.228 0.000 1.266 89 I HN 0.255 nan 8.210 nan 0.000 0.461 90 V N 5.322 125.303 119.914 0.113 0.000 2.649 90 V HA 0.067 4.187 4.120 0.000 0.000 0.292 90 V C 0.715 176.883 176.094 0.125 0.000 1.055 90 V CA -0.394 61.938 62.300 0.054 0.000 1.023 90 V CB 1.017 32.772 31.823 -0.114 0.000 0.992 90 V HN 0.596 nan 8.190 nan 0.000 0.480 91 H N 6.867 125.908 119.070 -0.048 0.000 3.034 91 H HA 0.022 4.578 4.556 0.000 0.000 0.324 91 H C -1.726 173.566 175.328 -0.061 0.000 1.015 91 H CA -1.002 54.890 56.048 -0.261 0.000 1.429 91 H CB 1.547 30.984 29.762 -0.542 0.000 1.429 91 H HN 0.399 nan 8.280 nan 0.000 0.585 92 P HA -0.087 nan 4.420 nan 0.000 0.219 92 P C 0.686 178.035 177.300 0.081 0.000 1.146 92 P CA 1.184 64.259 63.100 -0.040 0.000 0.808 92 P CB 0.366 32.019 31.700 -0.077 0.000 0.779 93 S N -2.420 113.435 115.700 0.259 0.000 2.582 93 S HA 0.093 4.563 4.470 0.000 0.000 0.234 93 S C 0.166 174.867 174.600 0.168 0.000 0.961 93 S CA -0.585 57.741 58.200 0.209 0.000 0.953 93 S CB -0.982 62.340 63.200 0.204 0.000 0.800 93 S HN 0.209 nan 8.310 nan 0.000 0.471 94 Y N 3.210 123.553 120.300 0.071 0.000 2.511 94 Y HA 0.195 4.746 4.550 0.001 0.000 0.332 94 Y C 0.204 176.091 175.900 -0.020 0.000 1.177 94 Y CA -0.071 58.022 58.100 -0.012 0.000 1.422 94 Y CB 0.368 38.825 38.460 -0.005 0.000 1.271 94 Y HN 0.062 nan 8.280 nan 0.000 0.550 95 N N 3.768 122.095 118.700 -0.621 0.000 2.479 95 N HA 0.049 4.789 4.740 0.000 0.000 0.261 95 N C 0.033 174.997 175.510 -0.910 0.000 0.979 95 N CA 0.083 52.785 53.050 -0.581 0.000 0.930 95 N CB 1.493 39.805 38.487 -0.292 0.000 1.172 95 N HN 0.823 nan 8.380 nan 0.000 0.499 96 S N 2.678 117.857 115.700 -0.869 0.000 2.555 96 S HA 0.014 4.485 4.470 0.000 0.000 0.230 96 S C 1.016 175.432 174.600 -0.308 0.000 0.978 96 S CA 0.350 58.209 58.200 -0.569 0.000 0.934 96 S CB 0.062 63.110 63.200 -0.252 0.000 0.766 96 S HN 0.541 nan 8.310 nan 0.000 0.533 97 N N 1.692 120.216 118.700 -0.295 0.000 2.387 97 N HA -0.010 4.730 4.740 0.000 0.000 0.176 97 N C 1.709 177.055 175.510 -0.273 0.000 1.022 97 N CA 1.807 54.719 53.050 -0.230 0.000 0.883 97 N CB -0.214 38.167 38.487 -0.177 0.000 1.019 97 N HN 0.766 nan 8.380 nan 0.000 0.435 98 T N -1.490 112.897 114.554 -0.278 0.000 3.022 98 T HA 0.282 4.632 4.350 0.000 0.000 0.250 98 T C 1.018 175.526 174.700 -0.321 0.000 1.060 98 T CA -0.135 61.792 62.100 -0.288 0.000 1.013 98 T CB 0.246 69.003 68.868 -0.186 0.000 0.982 98 T HN 0.133 nan 8.240 nan 0.000 0.508 99 L N 0.418 121.481 121.223 -0.267 0.000 4.291 99 L HA -0.169 4.171 4.340 0.000 0.000 0.413 99 L C 0.099 176.998 176.870 0.048 0.000 1.162 99 L CA 0.097 54.889 54.840 -0.079 0.000 0.961 99 L CB -2.268 39.687 42.059 -0.174 0.000 2.095 99 L HN 0.421 nan 8.230 nan 0.000 0.838 100 N N 1.875 120.557 118.700 -0.029 0.000 2.518 100 N HA 0.156 4.896 4.740 0.000 0.000 0.266 100 N C 0.729 176.279 175.510 0.068 0.000 1.196 100 N CA 0.525 53.593 53.050 0.031 0.000 0.947 100 N CB 0.383 38.861 38.487 -0.015 0.000 1.098 100 N HN 0.236 nan 8.380 nan 0.000 0.450 101 N N 0.976 119.708 118.700 0.053 0.000 2.756 101 N HA -0.218 4.522 4.740 0.000 0.000 0.248 101 N C -1.341 174.130 175.510 -0.064 0.000 1.062 101 N CA 0.480 53.453 53.050 -0.129 0.000 0.696 101 N CB -1.144 37.141 38.487 -0.336 0.000 0.946 101 N HN 0.658 nan 8.380 nan 0.000 0.548 102 D N 1.346 121.758 120.400 0.021 0.000 2.551 102 D HA 0.419 5.059 4.640 0.000 0.000 0.223 102 D C 0.067 176.266 176.300 -0.168 0.000 1.144 102 D CA 0.042 54.046 54.000 0.007 0.000 1.025 102 D CB -0.206 40.705 40.800 0.184 0.000 1.085 102 D HN 0.510 nan 8.370 nan 0.000 0.506 103 I N 1.844 122.251 120.570 -0.270 0.000 2.827 103 I HA 0.453 4.623 4.170 0.000 0.000 0.298 103 I C -1.835 174.235 176.117 -0.079 0.000 1.235 103 I CA -0.955 60.221 61.300 -0.207 0.000 1.021 103 I CB 1.891 39.648 38.000 -0.406 0.000 1.259 103 I HN 0.159 nan 8.210 nan 0.000 0.427 104 M N 7.416 127.042 119.600 0.044 0.000 2.470 104 M HA 0.546 5.027 4.480 0.000 0.000 0.285 104 M C -2.302 174.127 176.300 0.214 0.000 1.213 104 M CA -0.610 54.782 55.300 0.153 0.000 0.901 104 M CB 2.302 34.945 32.600 0.072 0.000 1.718 104 M HN 0.525 nan 8.290 nan 0.000 0.469 105 L N 4.718 126.107 121.223 0.276 0.000 2.334 105 L HA 0.665 5.005 4.340 0.000 0.000 0.276 105 L C -1.070 175.988 176.870 0.314 0.000 1.014 105 L CA -0.777 54.242 54.840 0.299 0.000 0.815 105 L CB 2.108 44.328 42.059 0.268 0.000 1.268 105 L HN 0.681 nan 8.230 nan 0.000 0.428 106 I N 2.665 123.404 120.570 0.280 0.000 2.498 106 I HA 0.360 4.530 4.170 0.000 0.000 0.290 106 I C -0.412 175.642 176.117 -0.104 0.000 1.032 106 I CA -0.656 60.702 61.300 0.096 0.000 1.073 106 I CB 2.204 40.232 38.000 0.047 0.000 1.251 106 I HN 0.505 nan 8.210 nan 0.000 0.426 107 K N 6.637 126.783 120.400 -0.423 0.000 2.159 107 K HA 0.611 4.931 4.320 0.000 0.000 0.266 107 K C -1.026 175.287 176.600 -0.478 0.000 0.975 107 K CA -0.585 55.114 56.287 -0.979 0.000 0.865 107 K CB 1.237 33.013 32.500 -1.206 0.000 1.087 107 K HN 0.541 nan 8.250 nan 0.000 0.446 108 L N 4.197 125.163 121.223 -0.429 0.000 2.375 108 L HA 0.216 4.556 4.340 0.000 0.000 0.271 108 L C 1.580 178.331 176.870 -0.199 0.000 1.107 108 L CA -0.281 54.424 54.840 -0.225 0.000 0.806 108 L CB 1.139 43.108 42.059 -0.151 0.000 1.146 108 L HN 0.788 nan 8.230 nan 0.000 0.447 109 K N 1.007 121.330 120.400 -0.127 0.000 2.057 109 K HA -0.091 4.229 4.320 0.000 0.000 0.207 109 K C 0.519 177.070 176.600 -0.082 0.000 1.049 109 K CA 1.231 57.460 56.287 -0.096 0.000 0.931 109 K CB 0.261 32.723 32.500 -0.062 0.000 0.714 109 K HN 0.781 nan 8.250 nan 0.000 0.440 110 S N -1.298 114.361 115.700 -0.069 0.000 2.632 110 S HA 0.696 5.166 4.470 0.000 0.000 0.289 110 S C -0.762 173.809 174.600 -0.048 0.000 1.115 110 S CA -0.986 57.184 58.200 -0.050 0.000 0.889 110 S CB 1.833 65.016 63.200 -0.029 0.000 1.116 110 S HN 0.219 nan 8.310 nan 0.000 0.486 111 A N 0.678 123.479 122.820 -0.031 0.000 2.351 111 A HA 0.751 5.071 4.320 0.000 0.000 0.257 111 A C 0.606 178.187 177.584 -0.004 0.000 1.087 111 A CA -0.156 51.871 52.037 -0.017 0.000 0.798 111 A CB -0.369 18.631 19.000 0.001 0.000 1.033 111 A HN 1.568 nan 8.150 nan 0.000 0.488 112 A N 1.211 124.036 122.820 0.008 0.000 2.304 112 A HA 0.588 4.908 4.320 0.000 0.000 0.271 112 A C 0.607 178.203 177.584 0.021 0.000 1.091 112 A CA 0.124 52.172 52.037 0.019 0.000 0.812 112 A CB 0.052 19.072 19.000 0.033 0.000 1.056 112 A HN 1.637 nan 8.150 nan 0.000 0.489 113 S N 1.386 117.097 115.700 0.019 0.000 2.422 113 S HA 0.590 5.060 4.470 0.000 0.000 0.298 113 S C -0.339 174.276 174.600 0.025 0.000 1.118 113 S CA -0.593 57.617 58.200 0.017 0.000 1.083 113 S CB 0.171 63.376 63.200 0.008 0.000 0.971 113 S HN 0.505 nan 8.310 nan 0.000 0.478 114 L N 3.717 124.958 121.223 0.030 0.000 2.357 114 L HA 0.569 4.909 4.340 0.000 0.000 0.273 114 L C 0.374 177.263 176.870 0.031 0.000 1.080 114 L CA -0.508 54.355 54.840 0.038 0.000 0.803 114 L CB 0.762 42.848 42.059 0.045 0.000 1.174 114 L HN 0.975 nan 8.230 nan 0.000 0.443 115 N N -1.249 117.471 118.700 0.033 0.000 3.658 115 N HA 0.128 4.868 4.740 0.000 0.000 0.353 115 N C 0.166 175.695 175.510 0.032 0.000 1.513 115 N CA -0.120 52.946 53.050 0.027 0.000 0.756 115 N CB 0.240 38.739 38.487 0.020 0.000 2.702 115 N HN 0.311 nan 8.380 nan 0.000 0.534 116 S N -1.407 114.309 115.700 0.027 0.000 2.446 116 S HA 0.165 4.635 4.470 0.000 0.000 0.225 116 S C 1.547 176.164 174.600 0.029 0.000 1.016 116 S CA 0.320 58.538 58.200 0.029 0.000 0.943 116 S CB -0.181 63.032 63.200 0.023 0.000 0.786 116 S HN 0.403 nan 8.310 nan 0.000 0.508 117 R N 0.667 121.182 120.500 0.024 0.000 2.210 117 R HA 0.376 4.716 4.340 0.000 0.000 0.203 117 R C -0.330 175.986 176.300 0.027 0.000 1.010 117 R CA 0.315 56.428 56.100 0.021 0.000 1.008 117 R CB 0.113 30.424 30.300 0.018 0.000 0.923 117 R HN 0.304 nan 8.270 nan 0.000 0.469 118 V N 0.249 120.186 119.914 0.037 0.000 2.525 118 V HA 0.792 4.912 4.120 0.000 0.000 0.299 118 V C -0.839 175.294 176.094 0.065 0.000 1.034 118 V CA -0.764 61.566 62.300 0.050 0.000 0.863 118 V CB 1.521 33.373 31.823 0.047 0.000 0.999 118 V HN 0.203 nan 8.190 nan 0.000 0.423 119 A N 3.558 126.434 122.820 0.092 0.000 2.606 119 A HA 0.933 5.253 4.320 0.000 0.000 0.293 119 A C -0.271 177.406 177.584 0.155 0.000 1.082 119 A CA -0.311 51.791 52.037 0.109 0.000 0.685 119 A CB 2.017 21.083 19.000 0.110 0.000 1.284 119 A HN 0.977 nan 8.150 nan 0.000 0.408 120 S N -0.033 115.741 115.700 0.124 0.000 2.693 120 S HA 0.762 5.233 4.470 0.000 0.000 0.276 120 S C -0.231 174.420 174.600 0.084 0.000 1.192 120 S CA -0.391 57.883 58.200 0.122 0.000 0.994 120 S CB 1.140 64.392 63.200 0.087 0.000 1.012 120 S HN 1.404 nan 8.310 nan 0.000 0.550 121 I N 0.618 121.191 120.570 0.005 0.000 2.648 121 I HA 0.529 4.700 4.170 0.000 0.000 0.304 121 I C -0.203 175.861 176.117 -0.088 0.000 1.009 121 I CA -0.320 60.885 61.300 -0.158 0.000 1.114 121 I CB 2.033 39.711 38.000 -0.537 0.000 1.293 121 I HN 0.777 nan 8.210 nan 0.000 0.449 122 S N 5.926 121.574 115.700 -0.087 0.000 2.601 122 S HA 0.545 5.016 4.470 0.000 0.000 0.271 122 S C -0.196 174.377 174.600 -0.046 0.000 1.305 122 S CA -0.583 57.588 58.200 -0.048 0.000 1.022 122 S CB 0.604 63.782 63.200 -0.037 0.000 0.940 122 S HN 0.473 nan 8.310 nan 0.000 0.525 123 L N 3.726 124.936 121.223 -0.021 0.000 2.418 123 L HA 0.410 4.750 4.340 0.000 0.000 0.265 123 L C -1.822 175.045 176.870 -0.005 0.000 1.143 123 L CA -1.941 52.898 54.840 -0.002 0.000 0.809 123 L CB 0.452 42.518 42.059 0.013 0.000 1.124 123 L HN 0.403 nan 8.230 nan 0.000 0.456 124 P HA 0.219 nan 4.420 nan 0.000 0.276 124 P C -0.830 176.470 177.300 -0.000 0.000 1.252 124 P CA -0.362 62.736 63.100 -0.005 0.000 0.802 124 P CB 1.001 32.699 31.700 -0.004 0.000 1.035 128 c N 1.752 120.327 118.600 -0.042 0.000 2.580 128 c HA 0.875 5.446 4.570 0.000 0.000 0.371 128 c C 1.437 175.468 174.090 -0.098 0.000 1.308 128 c CA 0.211 56.500 56.329 -0.067 0.000 2.428 128 c CB 0.094 42.568 42.510 -0.060 0.000 2.529 128 c HN 1.142 nan 8.230 nan 0.000 0.657 129 A N 1.672 124.397 122.820 -0.159 0.000 2.279 129 A HA 0.698 5.018 4.320 0.000 0.000 0.303 129 A C 0.317 177.797 177.584 -0.174 0.000 1.108 129 A CA -0.217 51.717 52.037 -0.172 0.000 0.830 129 A CB 0.381 19.241 19.000 -0.234 0.000 1.106 129 A HN 1.051 nan 8.150 nan 0.000 0.493 133 G N 0.202 108.961 108.800 -0.068 0.000 2.241 133 G HA2 -0.105 3.855 3.960 0.000 0.000 0.244 133 G HA3 -0.105 3.855 3.960 0.000 0.000 0.244 133 G C 0.578 175.439 174.900 -0.066 0.000 0.998 133 G CA 0.704 45.768 45.100 -0.059 0.000 0.621 133 G HN 1.757 nan 8.290 nan 0.000 0.519 134 T N 1.476 115.980 114.554 -0.084 0.000 2.928 134 T HA 0.429 4.779 4.350 0.000 0.000 0.305 134 T C 0.296 174.950 174.700 -0.077 0.000 1.035 134 T CA 0.626 62.676 62.100 -0.083 0.000 1.145 134 T CB 1.460 70.259 68.868 -0.115 0.000 0.963 134 T HN 0.440 nan 8.240 nan 0.000 0.545 135 Q N 1.691 121.460 119.800 -0.051 0.000 2.256 135 Q HA 0.465 4.805 4.340 0.000 0.000 0.254 135 Q C -1.069 174.914 176.000 -0.028 0.000 0.916 135 Q CA -0.225 55.558 55.803 -0.032 0.000 0.932 135 Q CB 0.507 29.241 28.738 -0.006 0.000 1.207 135 Q HN 0.812 nan 8.270 nan 0.000 0.426 136 c N 2.521 121.106 118.600 -0.025 0.000 2.848 136 c HA 0.702 5.272 4.570 0.000 0.000 0.317 136 c C -1.131 172.966 174.090 0.013 0.000 1.260 136 c CA -1.039 55.279 56.329 -0.018 0.000 1.656 136 c CB 1.220 43.701 42.510 -0.048 0.000 2.174 136 c HN 0.836 nan 8.230 nan 0.000 0.479 137 L N 2.102 123.340 121.223 0.026 0.000 2.313 137 L HA 0.735 5.076 4.340 0.000 0.000 0.283 137 L C -0.886 176.001 176.870 0.027 0.000 1.013 137 L CA -0.054 54.815 54.840 0.048 0.000 0.816 137 L CB 0.520 42.629 42.059 0.083 0.000 1.236 137 L HN 0.589 nan 8.230 nan 0.000 0.419 138 I N 4.195 124.766 120.570 0.002 0.000 2.433 138 I HA 0.620 4.790 4.170 0.000 0.000 0.292 138 I C -0.359 175.727 176.117 -0.051 0.000 1.001 138 I CA -0.351 60.944 61.300 -0.009 0.000 1.119 138 I CB 1.987 39.982 38.000 -0.009 0.000 1.289 138 I HN 0.731 nan 8.210 nan 0.000 0.438 139 S N 3.361 119.024 115.700 -0.062 0.000 2.588 139 S HA 1.013 5.483 4.470 0.000 0.000 0.275 139 S C -0.507 173.977 174.600 -0.193 0.000 1.130 139 S CA -0.767 57.321 58.200 -0.186 0.000 0.855 139 S CB 2.540 65.590 63.200 -0.250 0.000 1.116 139 S HN 1.117 nan 8.310 nan 0.000 0.472 140 G N -0.289 108.306 108.800 -0.341 0.000 2.316 140 G HA2 0.385 4.345 3.960 0.000 0.000 0.296 140 G HA3 0.385 4.345 3.960 0.000 0.000 0.296 140 G C -1.496 173.198 174.900 -0.343 0.000 1.399 140 G CA -0.824 44.108 45.100 -0.281 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.295 122.551 121.300 -0.074 0.000 3.015 141 W HA 0.419 5.079 4.660 0.000 0.000 0.429 141 W C 0.968 177.534 176.519 0.078 0.000 0.976 141 W CA -0.148 57.118 57.345 -0.131 0.000 2.086 141 W CB 0.916 30.072 29.460 -0.507 0.000 1.125 141 W HN 0.805 nan 8.180 nan 0.000 0.721 142 G N 1.083 110.063 108.800 0.301 0.000 2.563 142 G HA2 -0.021 3.939 3.960 0.000 0.000 0.283 142 G HA3 -0.021 3.939 3.960 0.000 0.000 0.283 142 G C -0.004 174.974 174.900 0.131 0.000 1.309 142 G CA -0.456 44.853 45.100 0.347 0.000 1.022 142 G HN -0.036 nan 8.290 nan 0.000 0.501 143 N N -0.874 117.793 118.700 -0.055 0.000 2.353 143 N HA -0.005 4.736 4.740 0.000 0.000 0.248 143 N C 1.443 176.850 175.510 -0.171 0.000 1.240 143 N CA 0.879 53.688 53.050 -0.403 0.000 0.862 143 N CB 0.864 39.134 38.487 -0.362 0.000 1.086 143 N HN 0.464 nan 8.380 nan 0.000 0.453 144 T N -0.876 113.571 114.554 -0.178 0.000 3.054 144 T HA 0.266 4.616 4.350 0.000 0.000 0.255 144 T C 0.193 174.851 174.700 -0.070 0.000 1.035 144 T CA 0.032 62.080 62.100 -0.086 0.000 0.941 144 T CB 0.081 68.912 68.868 -0.062 0.000 1.026 144 T HN 0.347 nan 8.240 nan 0.000 0.533 145 K N 1.402 121.748 120.400 -0.091 0.000 2.270 145 K HA 0.486 4.806 4.320 0.000 0.000 0.255 145 K C 0.718 177.295 176.600 -0.039 0.000 0.936 145 K CA -0.364 55.890 56.287 -0.055 0.000 0.809 145 K CB 1.980 34.446 32.500 -0.056 0.000 1.131 145 K HN 0.115 nan 8.250 nan 0.000 0.427 146 S N 0.125 115.815 115.700 -0.016 0.000 2.395 146 S HA -0.042 4.429 4.470 0.000 0.000 0.225 146 S C 0.698 175.301 174.600 0.005 0.000 1.027 146 S CA 0.258 58.459 58.200 0.002 0.000 0.965 146 S CB 0.142 63.348 63.200 0.010 0.000 0.812 146 S HN 0.374 nan 8.310 nan 0.000 0.482 147 S N 1.600 117.300 115.700 0.000 0.000 2.252 147 S HA 0.742 5.212 4.470 0.000 0.000 0.180 147 S C 0.155 174.754 174.600 -0.000 0.000 1.534 147 S CA -0.291 57.912 58.200 0.005 0.000 1.141 147 S CB 0.500 63.704 63.200 0.007 0.000 1.122 147 S HN 0.980 nan 8.310 nan 0.000 0.475 148 G N 1.320 110.119 108.800 -0.003 0.000 2.351 148 G HA2 0.260 4.220 3.960 0.000 0.000 0.353 148 G HA3 0.260 4.220 3.960 0.000 0.000 0.353 148 G C -0.870 174.012 174.900 -0.031 0.000 1.358 148 G CA -0.620 44.477 45.100 -0.005 0.000 0.995 148 G HN 0.548 nan 8.290 nan 0.000 0.611 149 T N -1.806 112.732 114.554 -0.026 0.000 2.786 149 T HA 0.759 5.109 4.350 0.000 0.000 0.283 149 T C -0.339 174.294 174.700 -0.111 0.000 0.992 149 T CA -0.297 61.746 62.100 -0.095 0.000 0.954 149 T CB 1.831 70.743 68.868 0.073 0.000 0.934 149 T HN 1.448 nan 8.240 nan 0.000 0.440 150 S N 2.318 117.858 115.700 -0.266 0.000 2.736 150 S HA 0.553 5.024 4.470 0.000 0.000 0.285 150 S C -1.654 172.784 174.600 -0.271 0.000 1.163 150 S CA -0.702 57.425 58.200 -0.122 0.000 1.025 150 S CB 0.465 63.623 63.200 -0.069 0.000 1.030 150 S HN 0.644 nan 8.310 nan 0.000 0.486 151 Y N 4.620 124.960 120.300 0.066 0.000 2.360 151 Y HA 0.534 5.084 4.550 0.000 0.000 0.337 151 Y C -1.600 174.349 175.900 0.081 0.000 1.039 151 Y CA -1.501 56.652 58.100 0.088 0.000 1.109 151 Y CB 1.223 39.745 38.460 0.103 0.000 1.201 151 Y HN 0.501 nan 8.280 nan 0.000 0.458 152 P HA 0.218 nan 4.420 nan 0.000 0.280 152 P C -0.556 176.871 177.300 0.212 0.000 1.272 152 P CA -0.314 62.887 63.100 0.169 0.000 0.819 152 P CB 1.850 33.620 31.700 0.117 0.000 1.122 153 D N -0.853 119.648 120.400 0.168 0.000 2.262 153 D HA 0.033 4.673 4.640 0.000 0.000 0.212 153 D C 0.825 177.271 176.300 0.245 0.000 0.964 153 D CA 0.914 55.002 54.000 0.147 0.000 0.875 153 D CB 0.258 41.114 40.800 0.094 0.000 0.996 153 D HN 0.271 nan 8.370 nan 0.000 0.497 154 V N -0.541 119.514 119.914 0.235 0.000 3.093 154 V HA 0.454 4.574 4.120 0.000 0.000 0.320 154 V C 0.036 176.193 176.094 0.105 0.000 1.093 154 V CA -1.225 61.229 62.300 0.256 0.000 1.016 154 V CB 1.742 33.631 31.823 0.110 0.000 1.096 154 V HN -0.117 nan 8.190 nan 0.000 0.452 155 L N 2.842 123.998 121.223 -0.111 0.000 2.455 155 L HA 0.403 4.743 4.340 0.000 0.000 0.272 155 L C 0.181 176.788 176.870 -0.437 0.000 1.174 155 L CA 0.671 55.085 54.840 -0.709 0.000 0.869 155 L CB -0.083 41.534 42.059 -0.736 0.000 1.130 155 L HN 0.742 nan 8.230 nan 0.000 0.474 156 K N 4.029 124.144 120.400 -0.474 0.000 2.203 156 K HA 0.540 4.860 4.320 0.000 0.000 0.251 156 K C -1.100 175.241 176.600 -0.432 0.000 0.944 156 K CA -0.444 55.624 56.287 -0.365 0.000 0.829 156 K CB 1.731 34.085 32.500 -0.244 0.000 1.125 156 K HN 0.589 nan 8.250 nan 0.000 0.430 157 c N 1.699 119.947 118.600 -0.586 0.000 2.707 157 c HA 0.699 5.269 4.570 0.000 0.000 0.313 157 c C -0.967 172.777 174.090 -0.577 0.000 1.209 157 c CA -0.810 55.130 56.329 -0.649 0.000 1.635 157 c CB 1.350 43.311 42.510 -0.914 0.000 2.206 157 c HN 0.758 nan 8.230 nan 0.000 0.485 158 L N 2.782 123.873 121.223 -0.220 0.000 2.493 158 L HA 0.567 4.908 4.340 0.000 0.000 0.265 158 L C -1.196 175.749 176.870 0.125 0.000 0.954 158 L CA -0.184 54.670 54.840 0.024 0.000 0.844 158 L CB 1.342 43.425 42.059 0.039 0.000 1.302 158 L HN 0.472 nan 8.230 nan 0.000 0.405 159 K N 3.628 124.163 120.400 0.225 0.000 2.213 159 K HA 0.886 5.206 4.320 0.000 0.000 0.270 159 K C -1.008 175.722 176.600 0.218 0.000 1.002 159 K CA -0.313 56.085 56.287 0.186 0.000 0.868 159 K CB 1.742 34.355 32.500 0.188 0.000 1.093 159 K HN 0.786 nan 8.250 nan 0.000 0.454 160 A N 4.802 127.685 122.820 0.105 0.000 2.549 160 A HA 0.660 4.981 4.320 0.000 0.000 0.297 160 A C -2.763 174.756 177.584 -0.109 0.000 1.061 160 A CA -1.420 50.610 52.037 -0.010 0.000 0.690 160 A CB 1.911 20.908 19.000 -0.006 0.000 1.287 160 A HN 0.381 nan 8.150 nan 0.000 0.402 161 P HA 0.514 nan 4.420 nan 0.000 0.284 161 P C -0.640 176.589 177.300 -0.119 0.000 1.258 161 P CA -0.361 62.648 63.100 -0.152 0.000 0.824 161 P CB 0.969 32.573 31.700 -0.160 0.000 1.038 162 I N 2.096 122.612 120.570 -0.089 0.000 2.474 162 I HA 0.152 4.322 4.170 0.000 0.000 0.287 162 I C 0.918 177.017 176.117 -0.031 0.000 1.048 162 I CA -0.461 60.813 61.300 -0.044 0.000 1.383 162 I CB 0.259 38.148 38.000 -0.185 0.000 1.412 162 I HN 0.123 nan 8.210 nan 0.000 0.531 163 L N 4.781 126.022 121.223 0.031 0.000 2.431 163 L HA 0.343 4.684 4.340 0.000 0.000 0.260 163 L C 0.718 177.602 176.870 0.023 0.000 1.098 163 L CA -0.611 54.237 54.840 0.014 0.000 0.800 163 L CB 1.222 43.301 42.059 0.032 0.000 1.210 163 L HN 0.664 nan 8.230 nan 0.000 0.465 164 S N -1.510 114.198 115.700 0.012 0.000 2.603 164 S HA 0.005 4.475 4.470 0.000 0.000 0.268 164 S C 0.480 175.102 174.600 0.037 0.000 1.317 164 S CA -0.584 57.624 58.200 0.014 0.000 1.012 164 S CB 1.364 64.567 63.200 0.005 0.000 0.926 164 S HN 0.689 nan 8.310 nan 0.000 0.539 165 D N 1.231 121.653 120.400 0.038 0.000 2.178 165 D HA -0.090 4.550 4.640 0.000 0.000 0.201 165 D C 1.859 178.188 176.300 0.049 0.000 0.980 165 D CA 1.677 55.710 54.000 0.055 0.000 0.842 165 D CB -0.323 40.505 40.800 0.047 0.000 0.948 165 D HN 0.571 nan 8.370 nan 0.000 0.472 166 S N -0.803 114.916 115.700 0.032 0.000 2.368 166 S HA -0.111 4.359 4.470 0.000 0.000 0.225 166 S C 2.157 176.772 174.600 0.025 0.000 1.030 166 S CA 1.035 59.252 58.200 0.027 0.000 0.999 166 S CB -0.262 62.948 63.200 0.017 0.000 0.844 166 S HN 0.180 nan 8.310 nan 0.000 0.459 167 S N 0.603 116.316 115.700 0.022 0.000 2.383 167 S HA -0.109 4.362 4.470 0.000 0.000 0.227 167 S C 2.149 176.761 174.600 0.020 0.000 1.026 167 S CA 0.850 59.057 58.200 0.012 0.000 0.981 167 S CB -0.613 62.591 63.200 0.008 0.000 0.818 167 S HN 0.695 nan 8.310 nan 0.000 0.472 168 c N 2.262 120.894 118.600 0.053 0.000 2.436 168 c HA -0.036 4.534 4.570 0.000 0.000 0.277 168 c C 2.497 176.658 174.090 0.118 0.000 1.241 168 c CA 0.992 57.380 56.329 0.099 0.000 1.721 168 c CB -1.055 41.528 42.510 0.121 0.000 2.043 168 c HN 0.529 nan 8.230 nan 0.000 0.472 169 K N 0.123 120.581 120.400 0.096 0.000 2.148 169 K HA -0.113 4.207 4.320 0.000 0.000 0.204 169 K C 2.354 178.992 176.600 0.063 0.000 1.050 169 K CA 1.489 57.835 56.287 0.099 0.000 0.942 169 K CB -0.300 32.246 32.500 0.076 0.000 0.724 169 K HN 0.474 nan 8.250 nan 0.000 0.446 170 S N 0.257 115.973 115.700 0.027 0.000 2.428 170 S HA -0.032 4.439 4.470 0.000 0.000 0.230 170 S C 1.884 176.454 174.600 -0.051 0.000 1.014 170 S CA 0.916 59.114 58.200 -0.003 0.000 0.957 170 S CB -0.020 63.174 63.200 -0.010 0.000 0.784 170 S HN 0.379 nan 8.310 nan 0.000 0.499 171 A N -0.393 122.366 122.820 -0.101 0.000 1.930 171 A HA 0.194 4.514 4.320 0.000 0.000 0.215 171 A C 0.389 177.682 177.584 -0.486 0.000 1.176 171 A CA 0.750 52.592 52.037 -0.325 0.000 0.632 171 A CB -0.280 18.456 19.000 -0.441 0.000 0.819 171 A HN 0.593 nan 8.150 nan 0.000 0.445 172 Y N 0.389 120.721 120.300 0.053 0.000 2.495 172 Y HA 0.287 4.837 4.550 0.000 0.000 0.362 172 Y C -2.547 173.413 175.900 0.100 0.000 0.956 172 Y CA -3.488 54.677 58.100 0.108 0.000 1.127 172 Y CB 0.327 38.888 38.460 0.167 0.000 1.173 172 Y HN 0.167 nan 8.280 nan 0.000 0.639 173 P HA 0.028 nan 4.420 nan 0.000 0.264 173 P C 1.079 178.453 177.300 0.122 0.000 1.193 173 P CA 1.516 64.684 63.100 0.112 0.000 0.763 173 P CB 1.193 32.931 31.700 0.063 0.000 0.810 174 G N 3.368 112.229 108.800 0.103 0.000 2.189 174 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 174 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 174 G C 0.724 175.678 174.900 0.091 0.000 0.975 174 G CA 0.338 45.486 45.100 0.079 0.000 0.644 174 G HN 0.611 nan 8.290 nan 0.000 0.537 175 Q N -0.694 119.199 119.800 0.155 0.000 2.217 175 Q HA 0.347 4.687 4.340 0.000 0.000 0.217 175 Q C 0.446 176.586 176.000 0.233 0.000 0.844 175 Q CA -0.099 55.803 55.803 0.164 0.000 0.957 175 Q CB 1.038 29.913 28.738 0.228 0.000 1.127 175 Q HN 0.503 nan 8.270 nan 0.000 0.503 176 I N 2.518 123.213 120.570 0.208 0.000 2.321 176 I HA 0.169 4.339 4.170 0.000 0.000 0.291 176 I C 0.866 177.060 176.117 0.128 0.000 0.998 176 I CA -0.036 61.377 61.300 0.188 0.000 1.227 176 I CB 0.922 39.024 38.000 0.171 0.000 1.368 176 I HN 0.024 nan 8.210 nan 0.000 0.466 177 T N 1.434 116.061 114.554 0.122 0.000 2.910 177 T HA 0.256 4.606 4.350 0.000 0.000 0.279 177 T C 1.184 175.934 174.700 0.084 0.000 0.989 177 T CA -0.256 61.894 62.100 0.083 0.000 0.968 177 T CB 1.188 70.097 68.868 0.068 0.000 1.135 177 T HN 0.558 nan 8.240 nan 0.000 0.562 178 S N -0.046 115.688 115.700 0.058 0.000 2.603 178 S HA -0.011 4.460 4.470 0.000 0.000 0.229 178 S C 0.860 175.498 174.600 0.064 0.000 0.972 178 S CA -0.052 58.179 58.200 0.051 0.000 0.935 178 S CB -0.619 62.592 63.200 0.018 0.000 0.769 178 S HN 0.691 nan 8.310 nan 0.000 0.536 179 N N 0.925 119.677 118.700 0.087 0.000 2.273 179 N HA 0.387 5.128 4.740 0.000 0.000 0.231 179 N C -0.480 175.149 175.510 0.197 0.000 1.134 179 N CA 0.205 53.338 53.050 0.138 0.000 0.856 179 N CB 0.340 38.932 38.487 0.175 0.000 1.068 179 N HN 0.519 nan 8.380 nan 0.000 0.510 180 M N 0.228 119.931 119.600 0.171 0.000 2.593 180 M HA 0.518 4.998 4.480 0.000 0.000 0.290 180 M C -1.293 175.126 176.300 0.198 0.000 1.244 180 M CA -1.020 54.356 55.300 0.128 0.000 0.857 180 M CB 2.625 35.277 32.600 0.086 0.000 1.738 180 M HN -0.029 nan 8.290 nan 0.000 0.461 181 F N -1.319 118.673 119.950 0.070 0.000 2.668 181 F HA 0.824 5.351 4.527 0.000 0.000 0.309 181 F C -1.633 174.221 175.800 0.090 0.000 1.117 181 F CA -1.173 56.868 58.000 0.068 0.000 0.951 181 F CB 0.857 39.898 39.000 0.068 0.000 1.323 181 F HN 0.518 nan 8.300 nan 0.000 0.451 182 c N 2.106 120.881 118.600 0.291 0.000 2.391 182 c HA 0.954 5.524 4.570 0.000 0.000 0.339 182 c C -0.021 174.277 174.090 0.345 0.000 1.205 182 c CA -0.175 56.276 56.329 0.203 0.000 1.937 182 c CB 0.743 43.335 42.510 0.137 0.000 2.341 182 c HN 1.072 nan 8.230 nan 0.000 0.516 183 A N 2.063 125.069 122.820 0.311 0.000 2.476 183 A HA 0.635 4.955 4.320 0.000 0.000 0.280 183 A C -1.446 176.197 177.584 0.098 0.000 1.081 183 A CA -0.390 51.745 52.037 0.162 0.000 0.753 183 A CB 0.279 19.303 19.000 0.039 0.000 1.248 183 A HN 0.788 nan 8.150 nan 0.000 0.424 184 Y N 2.893 123.226 120.300 0.056 0.000 2.393 184 Y HA 0.258 4.809 4.550 0.001 0.000 0.338 184 Y C 1.337 177.254 175.900 0.028 0.000 1.029 184 Y CA -0.273 57.849 58.100 0.037 0.000 1.239 184 Y CB 0.887 39.367 38.460 0.033 0.000 1.170 184 Y HN 0.646 nan 8.280 nan 0.000 0.515 185 L N 2.453 123.749 121.223 0.123 0.000 2.362 185 L HA -0.140 4.201 4.340 0.000 0.000 0.219 185 L C 2.166 179.080 176.870 0.074 0.000 1.134 185 L CA 0.844 55.726 54.840 0.069 0.000 0.807 185 L CB -0.181 41.897 42.059 0.031 0.000 0.927 185 L HN 0.734 nan 8.230 nan 0.000 0.447 186 E N 1.121 121.385 120.200 0.106 0.000 2.427 186 E HA 0.009 4.359 4.350 0.000 0.000 0.196 186 E C 0.798 177.433 176.600 0.058 0.000 1.028 186 E CA 0.758 57.199 56.400 0.068 0.000 0.864 186 E CB 0.011 29.747 29.700 0.061 0.000 0.813 186 E HN 0.276 nan 8.360 nan 0.000 0.514 187 G N 2.107 110.960 108.800 0.087 0.000 3.405 187 G HA2 -0.224 3.736 3.960 0.000 0.000 0.676 187 G HA3 -0.224 3.736 3.960 0.000 0.000 0.676 187 G C -0.687 174.234 174.900 0.035 0.000 1.039 187 G CA -0.166 44.973 45.100 0.065 0.000 0.855 187 G HN 0.220 nan 8.290 nan 0.000 0.443 188 K N 0.558 120.952 120.400 -0.011 0.000 7.247 188 K HA -0.034 4.286 4.320 0.000 0.000 0.645 188 K C -0.242 176.446 176.600 0.146 0.000 2.569 188 K CA 1.598 57.892 56.287 0.012 0.000 1.924 188 K CB -0.066 32.339 32.500 -0.158 0.000 1.930 188 K HN 1.128 nan 8.250 nan 0.000 0.292 189 D N -0.495 119.981 120.400 0.127 0.000 2.804 189 D HA 0.231 4.871 4.640 0.000 0.000 0.309 189 D C -1.145 175.228 176.300 0.122 0.000 1.311 189 D CA 0.228 54.320 54.000 0.154 0.000 0.765 189 D CB 0.965 41.840 40.800 0.125 0.000 1.293 189 D HN 0.382 nan 8.370 nan 0.000 0.434 190 S N -0.540 115.247 115.700 0.145 0.000 2.707 190 S HA 0.823 5.293 4.470 0.000 0.000 0.276 190 S C 0.009 174.662 174.600 0.088 0.000 1.179 190 S CA -0.472 57.806 58.200 0.129 0.000 0.992 190 S CB 1.597 64.917 63.200 0.199 0.000 1.030 190 S HN 0.771 nan 8.310 nan 0.000 0.554 191 c N -0.423 118.232 118.600 0.091 0.000 3.314 191 c HA 0.506 5.077 4.570 0.000 0.000 0.344 191 c C -1.448 172.722 174.090 0.133 0.000 1.461 191 c CA -0.540 55.840 56.329 0.086 0.000 1.249 191 c CB 0.745 43.286 42.510 0.053 0.000 1.632 191 c HN 1.026 nan 8.230 nan 0.000 0.452 192 Q N 0.845 120.732 119.800 0.145 0.000 2.304 192 Q HA 0.410 4.750 4.340 0.000 0.000 0.301 192 Q C 1.046 177.232 176.000 0.309 0.000 1.063 192 Q CA 2.128 58.060 55.803 0.215 0.000 0.947 192 Q CB 0.106 28.976 28.738 0.220 0.000 1.201 192 Q HN 1.585 nan 8.270 nan 0.000 0.389 193 G N 2.153 111.150 108.800 0.328 0.000 2.254 193 G HA2 -0.242 3.718 3.960 0.000 0.000 0.225 193 G HA3 -0.242 3.718 3.960 0.000 0.000 0.225 193 G C 0.545 175.678 174.900 0.389 0.000 1.003 193 G CA 0.158 45.504 45.100 0.410 0.000 0.622 193 G HN 0.627 nan 8.290 nan 0.000 0.507 194 D N 1.165 121.736 120.400 0.284 0.000 2.333 194 D HA 0.191 4.831 4.640 0.000 0.000 0.208 194 D C 1.377 177.794 176.300 0.195 0.000 0.984 194 D CA 0.773 54.910 54.000 0.228 0.000 0.873 194 D CB 0.033 40.932 40.800 0.166 0.000 0.935 194 D HN 0.366 nan 8.370 nan 0.000 0.521 195 S N -0.276 115.545 115.700 0.202 0.000 2.643 195 S HA 0.203 4.673 4.470 0.000 0.000 0.310 195 S C 1.597 176.230 174.600 0.055 0.000 1.253 195 S CA 0.944 59.252 58.200 0.181 0.000 1.047 195 S CB 0.615 63.991 63.200 0.295 0.000 0.767 195 S HN 0.503 nan 8.310 nan 0.000 0.498 196 G N 2.237 111.048 108.800 0.019 0.000 2.267 196 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 196 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 196 G C 0.451 175.388 174.900 0.062 0.000 0.998 196 G CA 0.112 45.204 45.100 -0.012 0.000 0.620 196 G HN 1.151 nan 8.290 nan 0.000 0.529 197 G N 0.721 109.584 108.800 0.106 0.000 2.621 197 G HA2 0.629 4.589 3.960 0.000 0.000 0.271 197 G HA3 0.629 4.589 3.960 0.000 0.000 0.271 197 G C -1.967 173.017 174.900 0.139 0.000 1.236 197 G CA -0.288 44.889 45.100 0.127 0.000 0.958 197 G HN 0.361 nan 8.290 nan 0.000 0.512 198 P HA 0.372 nan 4.420 nan 0.000 0.281 198 P C -0.906 176.457 177.300 0.105 0.000 1.249 198 P CA -0.458 62.733 63.100 0.150 0.000 0.810 198 P CB 1.934 33.784 31.700 0.250 0.000 1.008 199 V N 3.039 122.995 119.914 0.069 0.000 2.419 199 V HA 0.204 4.325 4.120 0.000 0.000 0.287 199 V C 0.006 176.113 176.094 0.022 0.000 1.017 199 V CA -0.606 61.697 62.300 0.005 0.000 0.844 199 V CB 1.876 33.670 31.823 -0.049 0.000 1.011 199 V HN 0.264 nan 8.190 nan 0.000 0.429 200 V N 3.974 123.894 119.914 0.010 0.000 2.459 200 V HA 0.544 4.664 4.120 0.000 0.000 0.295 200 V C -0.264 175.816 176.094 -0.024 0.000 1.029 200 V CA -0.340 61.940 62.300 -0.034 0.000 0.874 200 V CB 1.820 33.604 31.823 -0.066 0.000 0.985 200 V HN 0.959 nan 8.190 nan 0.000 0.438 201 c N 2.453 121.026 118.600 -0.045 0.000 2.431 201 c HA 0.534 5.105 4.570 0.000 0.000 0.321 201 c C 0.805 174.867 174.090 -0.046 0.000 1.202 201 c CA -0.863 55.438 56.329 -0.047 0.000 1.398 201 c CB 0.641 43.104 42.510 -0.077 0.000 2.047 201 c HN 1.013 nan 8.230 nan 0.000 0.465 202 S N 1.303 116.984 115.700 -0.031 0.000 3.631 202 S HA -0.115 4.356 4.470 0.000 0.000 0.366 202 S C 1.249 175.831 174.600 -0.030 0.000 0.993 202 S CA 1.590 59.774 58.200 -0.026 0.000 1.167 202 S CB -1.493 61.688 63.200 -0.033 0.000 0.909 202 S HN 2.482 nan 8.310 nan 0.000 0.478 203 G N -0.708 108.073 108.800 -0.032 0.000 2.155 203 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 203 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 203 G C 0.045 174.897 174.900 -0.081 0.000 0.983 203 G CA 1.005 46.076 45.100 -0.048 0.000 0.676 203 G HN 0.598 nan 8.290 nan 0.000 0.528 210 Q N 2.326 122.151 119.800 0.042 0.000 2.396 210 Q HA 0.505 4.845 4.340 0.000 0.000 0.220 210 Q C 0.615 176.790 176.000 0.292 0.000 0.900 210 Q CA 0.874 56.729 55.803 0.087 0.000 0.925 210 Q CB 1.673 30.385 28.738 -0.043 0.000 1.065 210 Q HN 0.769 nan 8.270 nan 0.000 0.535 211 G N 0.045 109.025 108.800 0.300 0.000 2.694 211 G HA2 0.693 4.653 3.960 0.000 0.000 0.290 211 G HA3 0.693 4.653 3.960 0.000 0.000 0.290 211 G C -1.350 173.664 174.900 0.189 0.000 1.386 211 G CA -0.563 44.742 45.100 0.342 0.000 0.872 211 G HN 0.016 nan 8.290 nan 0.000 0.475 212 I N 0.474 121.152 120.570 0.180 0.000 2.533 212 I HA 0.257 4.427 4.170 0.000 0.000 0.290 212 I C -0.117 176.135 176.117 0.225 0.000 1.056 212 I CA -1.064 60.332 61.300 0.161 0.000 1.057 212 I CB 2.463 40.518 38.000 0.092 0.000 1.240 212 I HN 0.145 nan 8.210 nan 0.000 0.423 213 V N 5.033 125.099 119.914 0.254 0.000 2.493 213 V HA -0.011 4.110 4.120 0.000 0.000 0.292 213 V C 0.809 176.954 176.094 0.085 0.000 1.016 213 V CA 0.755 63.177 62.300 0.203 0.000 1.097 213 V CB 0.751 32.703 31.823 0.216 0.000 0.947 213 V HN 0.977 nan 8.190 nan 0.000 0.479 214 S N 5.209 120.860 115.700 -0.081 0.000 3.142 214 S HA 0.344 4.815 4.470 0.000 0.000 0.223 214 S C 0.104 174.798 174.600 0.157 0.000 0.939 214 S CA 0.005 58.287 58.200 0.135 0.000 0.826 214 S CB 0.494 63.757 63.200 0.105 0.000 0.823 214 S HN 0.866 nan 8.310 nan 0.000 0.612 215 W N 0.104 121.243 121.300 -0.268 0.000 3.069 215 W HA 0.672 5.332 4.660 -0.000 0.000 0.390 215 W C -0.372 175.968 176.519 -0.298 0.000 1.130 215 W CA -0.451 56.739 57.345 -0.258 0.000 1.138 215 W CB 0.342 29.650 29.460 -0.253 0.000 1.497 215 W HN 0.645 nan 8.180 nan 0.000 0.600 216 G N 0.141 109.001 108.800 0.100 0.000 2.338 216 G HA2 0.390 4.350 3.960 0.000 0.000 0.295 216 G HA3 0.390 4.350 3.960 0.000 0.000 0.295 216 G C -2.066 172.959 174.900 0.209 0.000 1.461 216 G CA -0.249 44.802 45.100 -0.081 0.000 0.817 216 G HN 0.642 nan 8.290 nan 0.000 0.556 220 c N 1.003 119.640 118.600 0.062 0.000 3.359 220 c HA 0.802 5.372 4.570 0.000 0.000 0.194 220 c C -0.462 173.660 174.090 0.053 0.000 1.659 220 c CA -0.689 55.675 56.329 0.057 0.000 1.338 220 c CB -0.934 41.603 42.510 0.045 0.000 2.109 220 c HN 0.619 nan 8.230 nan 0.000 0.518 221 Q N 0.276 120.109 119.800 0.055 0.000 2.920 221 Q HA 0.149 4.489 4.340 0.000 0.000 0.255 221 Q C -1.082 174.940 176.000 0.038 0.000 0.976 221 Q CA -0.405 55.423 55.803 0.042 0.000 0.862 221 Q CB 0.900 29.664 28.738 0.043 0.000 1.952 221 Q HN 0.600 nan 8.270 nan 0.000 0.489 222 K N 1.106 121.522 120.400 0.026 0.000 2.448 222 K HA 0.074 4.395 4.320 0.000 0.000 0.278 222 K C -0.031 176.568 176.600 -0.002 0.000 1.009 222 K CA 0.958 57.256 56.287 0.020 0.000 0.995 222 K CB 0.048 32.556 32.500 0.014 0.000 0.917 222 K HN 0.681 nan 8.250 nan 0.000 0.481 223 N N 1.514 120.209 118.700 -0.008 0.000 2.732 223 N HA -0.174 4.566 4.740 0.000 0.000 0.250 223 N C -1.195 174.243 175.510 -0.121 0.000 1.097 223 N CA 0.881 53.899 53.050 -0.054 0.000 0.812 223 N CB -0.289 38.162 38.487 -0.060 0.000 1.148 223 N HN 0.478 nan 8.380 nan 0.000 0.572 224 K N -0.059 120.301 120.400 -0.066 0.000 2.842 224 K HA 0.277 4.597 4.320 0.000 0.000 0.176 224 K C -2.502 174.147 176.600 0.082 0.000 1.080 224 K CA -1.281 54.968 56.287 -0.064 0.000 0.954 224 K CB 1.252 33.769 32.500 0.028 0.000 1.203 224 K HN 0.155 nan 8.250 nan 0.000 0.611 225 P HA 0.056 nan 4.420 nan 0.000 0.273 225 P C 0.431 177.784 177.300 0.087 0.000 1.250 225 P CA -0.139 63.028 63.100 0.112 0.000 0.793 225 P CB 0.852 32.608 31.700 0.093 0.000 1.011 226 G N -0.506 108.311 108.800 0.029 0.000 2.507 226 G HA2 0.466 4.426 3.960 0.000 0.000 0.271 226 G HA3 0.466 4.426 3.960 0.000 0.000 0.271 226 G C -0.751 173.822 174.900 -0.544 0.000 1.189 226 G CA -0.443 44.492 45.100 -0.274 0.000 0.859 226 G HN 0.350 nan 8.290 nan 0.000 0.542 227 V N 0.959 120.213 119.914 -1.100 0.000 2.555 227 V HA 0.525 4.645 4.120 0.000 0.000 0.302 227 V C -1.067 174.213 176.094 -1.358 0.000 1.038 227 V CA -0.652 60.957 62.300 -1.153 0.000 0.887 227 V CB 1.231 31.974 31.823 -1.800 0.000 0.991 227 V HN 0.655 nan 8.190 nan 0.000 0.434 228 Y N 0.366 120.267 120.300 -0.665 0.000 2.499 228 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 228 Y C 0.664 176.277 175.900 -0.480 0.000 0.987 228 Y CA -0.898 56.817 58.100 -0.640 0.000 1.044 228 Y CB 1.918 39.716 38.460 -1.104 0.000 1.245 228 Y HN 0.516 nan 8.280 nan 0.000 0.461 229 T N 2.405 116.920 114.554 -0.066 0.000 2.851 229 T HA 0.092 4.443 4.350 0.000 0.000 0.298 229 T C -0.014 174.810 174.700 0.206 0.000 0.977 229 T CA -0.604 61.542 62.100 0.076 0.000 1.126 229 T CB 0.221 69.122 68.868 0.055 0.000 0.916 229 T HN 0.386 nan 8.240 nan 0.000 0.529 230 K N 4.058 124.667 120.400 0.348 0.000 2.171 230 K HA 0.197 4.517 4.320 0.000 0.000 0.274 230 K C 1.059 177.911 176.600 0.420 0.000 1.110 230 K CA -0.311 56.264 56.287 0.481 0.000 0.952 230 K CB -0.153 32.582 32.500 0.391 0.000 1.309 230 K HN 0.383 nan 8.250 nan 0.000 0.414 231 V N 3.296 123.441 119.914 0.385 0.000 2.392 231 V HA -0.372 3.749 4.120 0.000 0.000 0.249 231 V C 2.375 178.631 176.094 0.270 0.000 1.059 231 V CA 1.991 64.504 62.300 0.354 0.000 1.051 231 V CB -1.017 30.946 31.823 0.232 0.000 0.658 231 V HN 1.008 nan 8.190 nan 0.000 0.455 232 c N 0.486 119.184 118.600 0.163 0.000 2.410 232 c HA -0.130 4.440 4.570 0.000 0.000 0.281 232 c C 2.270 176.381 174.090 0.035 0.000 1.318 232 c CA 0.833 57.209 56.329 0.078 0.000 1.776 232 c CB -1.710 40.817 42.510 0.028 0.000 1.942 232 c HN 0.584 nan 8.230 nan 0.000 0.508 233 N N 0.041 118.730 118.700 -0.017 0.000 2.494 233 N HA 0.042 4.782 4.740 0.000 0.000 0.182 233 N C 0.722 175.987 175.510 -0.409 0.000 1.076 233 N CA 0.975 53.870 53.050 -0.258 0.000 0.908 233 N CB -0.362 37.838 38.487 -0.478 0.000 0.967 233 N HN 0.778 nan 8.380 nan 0.000 0.449 234 Y N -1.174 119.197 120.300 0.118 0.000 2.481 234 Y HA 0.257 4.807 4.550 0.001 0.000 0.247 234 Y C 1.800 177.839 175.900 0.231 0.000 1.151 234 Y CA -0.291 57.936 58.100 0.211 0.000 1.238 234 Y CB 0.191 38.798 38.460 0.244 0.000 1.179 234 Y HN -0.210 nan 8.280 nan 0.000 0.524 235 V N -0.002 120.052 119.914 0.233 0.000 2.287 235 V HA -0.336 3.784 4.120 0.000 0.000 0.248 235 V C 2.267 178.432 176.094 0.120 0.000 1.053 235 V CA 2.542 64.934 62.300 0.153 0.000 1.027 235 V CB -0.940 30.933 31.823 0.083 0.000 0.646 235 V HN 0.568 nan 8.190 nan 0.000 0.447 236 S N -1.108 114.663 115.700 0.120 0.000 2.382 236 S HA -0.284 4.186 4.470 0.000 0.000 0.228 236 S C 1.641 176.309 174.600 0.114 0.000 1.027 236 S CA 1.501 59.752 58.200 0.085 0.000 0.991 236 S CB -0.855 62.392 63.200 0.078 0.000 0.823 236 S HN 0.728 nan 8.310 nan 0.000 0.469 237 W N 2.461 123.801 121.300 0.065 0.000 2.355 237 W HA 0.031 4.692 4.660 0.001 0.000 0.309 237 W C 1.826 178.362 176.519 0.028 0.000 1.206 237 W CA 1.047 58.443 57.345 0.084 0.000 1.284 237 W CB -0.547 29.052 29.460 0.232 0.000 1.145 237 W HN 0.226 nan 8.180 nan 0.000 0.502 238 I N 0.816 121.387 120.570 0.001 0.000 2.127 238 I HA -0.375 3.795 4.170 0.000 0.000 0.241 238 I C 2.456 178.341 176.117 -0.387 0.000 1.075 238 I CA 1.902 63.020 61.300 -0.303 0.000 1.334 238 I CB -0.685 37.299 38.000 -0.027 0.000 1.040 238 I HN -0.050 nan 8.210 nan 0.000 0.405 239 K N 0.387 120.659 120.400 -0.213 0.000 2.032 239 K HA -0.244 4.076 4.320 0.000 0.000 0.209 239 K C 2.185 178.633 176.600 -0.254 0.000 1.048 239 K CA 1.609 57.768 56.287 -0.212 0.000 0.927 239 K CB -0.225 32.210 32.500 -0.107 0.000 0.712 239 K HN 0.411 nan 8.250 nan 0.000 0.441 240 Q N -0.157 119.504 119.800 -0.232 0.000 2.079 240 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 240 Q C 2.142 177.953 176.000 -0.316 0.000 0.974 240 Q CA 1.712 57.388 55.803 -0.213 0.000 0.840 240 Q CB -0.090 28.569 28.738 -0.132 0.000 0.898 240 Q HN 0.304 nan 8.270 nan 0.000 0.430 241 T N 1.337 115.576 114.554 -0.525 0.000 2.708 241 T HA -0.101 4.250 4.350 0.000 0.000 0.266 241 T C 1.882 176.261 174.700 -0.534 0.000 1.037 241 T CA 0.941 62.693 62.100 -0.581 0.000 1.146 241 T CB -0.172 68.086 68.868 -1.017 0.000 0.865 241 T HN 0.194 nan 8.240 nan 0.000 0.435 242 I N 1.320 121.462 120.570 -0.713 0.000 2.226 242 I HA -0.182 3.989 4.170 0.000 0.000 0.245 242 I C 2.884 178.769 176.117 -0.387 0.000 1.100 242 I CA 1.064 61.829 61.300 -0.891 0.000 1.374 242 I CB -0.448 36.932 38.000 -1.034 0.000 1.057 242 I HN 0.200 nan 8.210 nan 0.000 0.413 243 A N 0.439 123.086 122.820 -0.288 0.000 2.019 243 A HA -0.172 4.148 4.320 0.000 0.000 0.219 243 A C 2.256 179.787 177.584 -0.088 0.000 1.164 243 A CA 1.960 53.910 52.037 -0.145 0.000 0.644 243 A CB -0.526 18.399 19.000 -0.125 0.000 0.805 243 A HN 0.533 nan 8.150 nan 0.000 0.449 244 S N -1.202 114.434 115.700 -0.107 0.000 2.557 244 S HA 0.223 4.693 4.470 0.000 0.000 0.223 244 S C 0.427 175.031 174.600 0.006 0.000 0.969 244 S CA -0.622 57.551 58.200 -0.046 0.000 0.927 244 S CB -0.071 63.094 63.200 -0.058 0.000 0.806 244 S HN 0.489 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.730 118.700 0.051 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.160 53.050 0.183 0.000 0.885 245 N CB 0.000 38.670 38.487 0.305 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667