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 2blw_1_A 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 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 4.212 124.126 119.914 0.001 0.000 2.427 17 V HA 0.686 4.796 4.120 -0.016 0.000 0.286 17 V C 1.156 177.254 176.094 0.007 0.000 1.034 17 V CA 0.580 62.878 62.300 -0.003 0.000 0.893 17 V CB 1.276 33.102 31.823 0.006 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.452 18 G N 3.527 112.325 108.800 -0.003 0.000 2.147 18 G HA2 -0.148 3.802 3.960 -0.016 0.000 0.244 18 G HA3 -0.148 3.802 3.960 -0.016 0.000 0.244 18 G C 0.471 175.384 174.900 0.022 0.000 1.005 18 G CA 0.237 45.335 45.100 -0.004 0.000 0.713 18 G HN 1.284 nan 8.290 nan 0.000 0.515 19 G N -0.679 108.138 108.800 0.030 0.000 2.641 19 G HA2 0.860 4.810 3.960 -0.016 0.000 0.239 19 G HA3 0.860 4.810 3.960 -0.016 0.000 0.239 19 G C -0.330 174.649 174.900 0.130 0.000 1.402 19 G CA -0.338 44.803 45.100 0.069 0.000 1.046 19 G HN 1.348 nan 8.290 nan 0.000 0.565 20 Y N -3.080 117.199 120.300 -0.035 0.000 2.588 20 Y HA 0.673 5.213 4.550 -0.016 0.000 0.343 20 Y C -0.220 175.652 175.900 -0.047 0.000 1.065 20 Y CA -1.449 56.630 58.100 -0.035 0.000 1.038 20 Y CB 0.604 39.047 38.460 -0.029 0.000 1.297 20 Y HN 0.400 nan 8.280 nan 0.000 0.467 21 T N 1.942 116.519 114.554 0.038 0.000 2.817 21 T HA 0.073 4.413 4.350 -0.016 0.000 0.295 21 T C 0.851 175.523 174.700 -0.046 0.000 0.958 21 T CA -0.161 61.910 62.100 -0.049 0.000 1.157 21 T CB 0.178 69.055 68.868 0.016 0.000 0.898 21 T HN 0.932 nan 8.240 nan 0.000 0.536 22 c N 2.801 121.275 118.600 -0.209 0.000 2.429 22 c HA 0.323 4.883 4.570 -0.016 0.000 0.277 22 c C 1.710 175.797 174.090 -0.004 0.000 1.262 22 c CA 0.497 56.727 56.329 -0.165 0.000 1.733 22 c CB -1.640 40.720 42.510 -0.249 0.000 2.010 22 c HN 1.253 nan 8.230 nan 0.000 0.483 23 G N -0.695 108.092 108.800 -0.021 0.000 2.784 23 G HA2 0.397 4.347 3.960 -0.016 0.000 0.686 23 G HA3 0.397 4.347 3.960 -0.016 0.000 0.686 23 G C -0.507 174.385 174.900 -0.013 0.000 1.156 23 G CA -0.485 44.617 45.100 0.004 0.000 0.757 23 G HN 1.040 nan 8.290 nan 0.000 0.642 24 A N 2.117 124.940 122.820 0.005 0.000 2.524 24 A HA 0.535 4.846 4.320 -0.016 0.000 0.250 24 A C 1.459 179.045 177.584 0.002 0.000 1.078 24 A CA 0.988 53.033 52.037 0.013 0.000 0.761 24 A CB -0.167 18.849 19.000 0.027 0.000 1.012 24 A HN 2.009 nan 8.150 nan 0.000 0.500 25 N N 0.959 119.657 118.700 -0.004 0.000 2.741 25 N HA -0.194 4.536 4.740 -0.016 0.000 0.251 25 N C 0.870 176.358 175.510 -0.036 0.000 1.112 25 N CA 1.641 54.682 53.050 -0.015 0.000 0.750 25 N CB -1.837 36.654 38.487 0.006 0.000 1.119 25 N HN 1.072 nan 8.380 nan 0.000 0.561 26 T N -3.788 110.735 114.554 -0.052 0.000 3.113 26 T HA 0.233 4.573 4.350 -0.016 0.000 0.256 26 T C 0.764 175.405 174.700 -0.098 0.000 1.131 26 T CA 0.423 62.496 62.100 -0.046 0.000 1.074 26 T CB 0.363 69.219 68.868 -0.020 0.000 0.944 26 T HN 0.036 nan 8.240 nan 0.000 0.516 27 V N 3.528 123.320 119.914 -0.204 0.000 2.313 27 V HA 0.316 4.426 4.120 -0.016 0.000 0.262 27 V C -1.743 174.024 176.094 -0.546 0.000 1.011 27 V CA -1.579 60.452 62.300 -0.448 0.000 0.858 27 V CB 1.245 32.779 31.823 -0.482 0.000 1.104 27 V HN 0.182 nan 8.190 nan 0.000 0.456 28 P HA -0.091 nan 4.420 nan 0.000 0.233 28 P C 0.991 178.250 177.300 -0.069 0.000 1.167 28 P CA 0.893 63.916 63.100 -0.129 0.000 0.770 28 P CB 0.100 31.802 31.700 0.003 0.000 0.837 29 Y N -1.175 119.151 120.300 0.043 0.000 2.511 29 Y HA 0.355 4.896 4.550 -0.015 0.000 0.279 29 Y C 1.165 177.105 175.900 0.065 0.000 1.157 29 Y CA -1.010 57.122 58.100 0.053 0.000 1.300 29 Y CB -1.298 37.188 38.460 0.045 0.000 1.052 29 Y HN -0.154 nan 8.280 nan 0.000 0.529 30 Q N 2.724 122.381 119.800 -0.239 0.000 2.297 30 Q HA 0.383 4.713 4.340 -0.016 0.000 0.267 30 Q C -0.514 175.567 176.000 0.135 0.000 1.006 30 Q CA -0.404 55.371 55.803 -0.047 0.000 0.896 30 Q CB 1.294 29.896 28.738 -0.226 0.000 1.186 30 Q HN 0.356 nan 8.270 nan 0.000 0.392 31 V N 1.714 121.754 119.914 0.209 0.000 2.815 31 V HA 0.805 4.915 4.120 -0.016 0.000 0.314 31 V C -0.835 175.435 176.094 0.292 0.000 1.064 31 V CA -0.542 61.886 62.300 0.212 0.000 0.952 31 V CB 2.123 34.016 31.823 0.116 0.000 1.020 31 V HN 0.781 nan 8.190 nan 0.000 0.439 32 S N 4.604 120.379 115.700 0.125 0.000 2.437 32 S HA 0.668 5.128 4.470 -0.016 0.000 0.305 32 S C -0.621 173.871 174.600 -0.179 0.000 1.109 32 S CA -0.759 57.431 58.200 -0.016 0.000 1.099 32 S CB 0.481 63.462 63.200 -0.366 0.000 1.004 32 S HN 0.800 nan 8.310 nan 0.000 0.475 33 L N 4.918 125.912 121.223 -0.382 0.000 2.276 33 L HA 0.486 4.817 4.340 -0.016 0.000 0.286 33 L C 0.420 176.868 176.870 -0.703 0.000 1.061 33 L CA -0.555 53.933 54.840 -0.587 0.000 0.807 33 L CB 0.891 42.418 42.059 -0.887 0.000 1.177 33 L HN 0.719 nan 8.230 nan 0.000 0.429 38 G N 0.525 109.053 108.800 -0.454 0.000 2.195 38 G HA2 -0.065 3.885 3.960 -0.016 0.000 0.224 38 G HA3 -0.065 3.885 3.960 -0.016 0.000 0.224 38 G C -0.210 174.629 174.900 -0.102 0.000 0.990 38 G CA 0.601 45.561 45.100 -0.233 0.000 0.639 38 G HN 1.962 nan 8.290 nan 0.000 0.514 39 Y N -2.436 117.838 120.300 -0.044 0.000 2.638 39 Y HA 0.668 5.208 4.550 -0.016 0.000 0.334 39 Y C -0.411 175.493 175.900 0.007 0.000 1.182 39 Y CA -1.421 56.660 58.100 -0.031 0.000 1.102 39 Y CB 0.035 38.480 38.460 -0.026 0.000 1.343 39 Y HN 0.450 nan 8.280 nan 0.000 0.463 40 H N 2.655 121.728 119.070 0.005 0.000 2.964 40 H HA 0.284 4.830 4.556 -0.017 0.000 0.328 40 H C -0.021 175.403 175.328 0.160 0.000 1.030 40 H CA 0.709 56.705 56.048 -0.086 0.000 1.445 40 H CB 0.523 30.168 29.762 -0.194 0.000 1.449 40 H HN 0.676 nan 8.280 nan 0.000 0.581 41 F N 0.842 120.395 119.950 -0.662 0.000 2.876 41 F HA 0.434 4.951 4.527 -0.017 0.000 0.344 41 F C -0.547 175.000 175.800 -0.422 0.000 1.029 41 F CA -0.721 57.065 58.000 -0.356 0.000 1.154 41 F CB 0.032 39.002 39.000 -0.050 0.000 1.040 41 F HN 0.477 nan 8.300 nan 0.000 0.576 42 c N 0.686 118.591 118.600 -1.158 0.000 3.307 42 c HA 0.736 5.297 4.570 -0.016 0.000 0.333 42 c C 0.681 174.582 174.090 -0.315 0.000 1.291 42 c CA -0.612 55.405 56.329 -0.520 0.000 1.273 42 c CB 1.122 43.379 42.510 -0.422 0.000 1.580 42 c HN 0.710 nan 8.230 nan 0.000 0.481 43 G N 0.093 108.911 108.800 0.031 0.000 2.535 43 G HA2 0.770 4.720 3.960 -0.016 0.000 0.303 43 G HA3 0.770 4.720 3.960 -0.016 0.000 0.303 43 G C -0.131 174.797 174.900 0.045 0.000 1.237 43 G CA 0.319 45.510 45.100 0.152 0.000 0.986 43 G HN 1.451 nan 8.290 nan 0.000 0.494 44 G N -1.958 106.905 108.800 0.105 0.000 2.550 44 G HA2 0.522 4.473 3.960 -0.016 0.000 0.293 44 G HA3 0.522 4.473 3.960 -0.016 0.000 0.293 44 G C -1.396 173.594 174.900 0.151 0.000 1.402 44 G CA -0.316 44.842 45.100 0.096 0.000 0.784 44 G HN 0.875 nan 8.290 nan 0.000 0.482 45 S N -0.541 115.253 115.700 0.157 0.000 2.594 45 S HA 0.495 4.955 4.470 -0.016 0.000 0.296 45 S C -0.809 173.898 174.600 0.179 0.000 1.124 45 S CA -0.480 57.846 58.200 0.210 0.000 1.011 45 S CB 1.680 64.991 63.200 0.185 0.000 1.016 45 S HN 0.732 nan 8.310 nan 0.000 0.485 46 L N 5.002 126.346 121.223 0.202 0.000 2.361 46 L HA 0.426 4.756 4.340 -0.016 0.000 0.278 46 L C 0.600 177.558 176.870 0.148 0.000 1.113 46 L CA 0.326 55.267 54.840 0.168 0.000 0.849 46 L CB 0.102 42.257 42.059 0.161 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 0.967 121.620 120.570 0.138 0.000 4.181 47 I HA 0.436 4.596 4.170 -0.016 0.000 0.331 47 I C -0.040 176.135 176.117 0.098 0.000 1.312 47 I CA -0.183 61.176 61.300 0.098 0.000 1.146 47 I CB 0.034 38.078 38.000 0.072 0.000 1.074 47 I HN 0.669 nan 8.210 nan 0.000 0.402 48 N N 0.041 118.826 118.700 0.142 0.000 3.308 48 N HA 0.106 4.836 4.740 -0.016 0.000 0.276 48 N C 0.420 176.010 175.510 0.135 0.000 1.533 48 N CA -0.020 53.108 53.050 0.130 0.000 0.878 48 N CB 0.495 39.061 38.487 0.132 0.000 1.566 48 N HN -0.091 nan 8.380 nan 0.000 0.546 49 S N -1.602 114.163 115.700 0.109 0.000 2.474 49 S HA -0.101 4.359 4.470 -0.016 0.000 0.235 49 S C 0.455 175.087 174.600 0.052 0.000 0.997 49 S CA 0.965 59.210 58.200 0.074 0.000 0.949 49 S CB -0.514 62.719 63.200 0.054 0.000 0.766 49 S HN 0.606 nan 8.310 nan 0.000 0.517 50 Q N -1.083 118.762 119.800 0.074 0.000 2.127 50 Q HA 0.271 4.601 4.340 -0.016 0.000 0.222 50 Q C -1.391 174.449 176.000 -0.266 0.000 0.794 50 Q CA -0.167 55.580 55.803 -0.094 0.000 1.010 50 Q CB 0.656 29.304 28.738 -0.150 0.000 1.170 50 Q HN 0.618 nan 8.270 nan 0.000 0.479 51 W N 0.505 121.809 121.300 0.006 0.000 2.998 51 W HA 0.526 5.183 4.660 -0.005 0.000 0.335 51 W C -0.726 175.803 176.519 0.017 0.000 1.110 51 W CA -0.602 56.744 57.345 0.001 0.000 1.230 51 W CB 1.557 31.005 29.460 -0.020 0.000 1.405 51 W HN -0.336 nan 8.180 nan 0.000 0.493 52 V N 3.514 123.590 119.914 0.270 0.000 2.680 52 V HA 0.607 4.717 4.120 -0.016 0.000 0.309 52 V C -0.530 175.685 176.094 0.201 0.000 1.052 52 V CA -1.109 61.304 62.300 0.187 0.000 0.908 52 V CB 1.809 33.698 31.823 0.111 0.000 1.001 52 V HN 0.289 nan 8.190 nan 0.000 0.431 53 V N 2.938 122.946 119.914 0.158 0.000 2.513 53 V HA 0.797 4.907 4.120 -0.016 0.000 0.299 53 V C 0.081 176.241 176.094 0.110 0.000 1.035 53 V CA -0.138 62.247 62.300 0.143 0.000 0.889 53 V CB 1.452 33.353 31.823 0.130 0.000 0.988 53 V HN 0.914 nan 8.190 nan 0.000 0.440 54 S N 2.195 117.949 115.700 0.090 0.000 2.903 54 S HA 0.882 5.342 4.470 -0.016 0.000 0.314 54 S C -0.506 174.094 174.600 -0.000 0.000 1.177 54 S CA 0.053 58.276 58.200 0.039 0.000 0.859 54 S CB 1.775 64.984 63.200 0.015 0.000 1.265 54 S HN 1.260 nan 8.310 nan 0.000 0.584 55 A N 0.664 123.442 122.820 -0.070 0.000 2.327 55 A HA 0.719 5.029 4.320 -0.016 0.000 0.283 55 A C 1.200 178.669 177.584 -0.191 0.000 1.127 55 A CA 0.171 52.126 52.037 -0.137 0.000 0.810 55 A CB 0.301 19.160 19.000 -0.235 0.000 1.066 55 A HN 1.327 nan 8.150 nan 0.000 0.492 56 A N 1.209 123.853 122.820 -0.295 0.000 1.978 56 A HA -0.180 4.130 4.320 -0.016 0.000 0.220 56 A C 1.767 179.131 177.584 -0.367 0.000 1.170 56 A CA 1.827 53.569 52.037 -0.492 0.000 0.636 56 A CB -0.994 17.274 19.000 -1.220 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.448 57 H N -2.094 116.836 119.070 -0.234 0.000 2.559 57 H HA -0.018 4.528 4.556 -0.016 0.000 0.273 57 H C 1.289 176.679 175.328 0.104 0.000 1.000 57 H CA 1.231 57.305 56.048 0.043 0.000 1.195 57 H CB -0.557 29.294 29.762 0.149 0.000 1.368 57 H HN 0.412 nan 8.280 nan 0.000 0.592 58 c N 1.104 119.596 118.600 -0.179 0.000 2.626 58 c HA 0.056 4.617 4.570 -0.016 0.000 0.266 58 c C 0.873 175.045 174.090 0.135 0.000 1.317 58 c CA -0.682 55.656 56.329 0.016 0.000 1.716 58 c CB -2.205 40.286 42.510 -0.032 0.000 1.819 58 c HN 0.574 nan 8.230 nan 0.000 0.578 59 Y N 4.183 124.494 120.300 0.018 0.000 2.712 59 Y HA 0.309 4.849 4.550 -0.017 0.000 0.333 59 Y C 0.448 176.345 175.900 -0.005 0.000 1.225 59 Y CA 0.454 58.569 58.100 0.024 0.000 1.499 59 Y CB 0.052 38.518 38.460 0.009 0.000 1.288 59 Y HN 0.505 nan 8.280 nan 0.000 0.575 60 K N 2.581 122.302 120.400 -1.132 0.000 2.607 60 K HA 0.566 4.876 4.320 -0.016 0.000 0.287 60 K C -1.269 174.801 176.600 -0.884 0.000 0.996 60 K CA -0.698 54.916 56.287 -1.122 0.000 0.876 60 K CB 0.695 32.802 32.500 -0.654 0.000 1.496 60 K HN 0.590 nan 8.250 nan 0.000 0.415 61 S N -0.540 114.834 115.700 -0.543 0.000 2.632 61 S HA 0.546 5.006 4.470 -0.016 0.000 0.267 61 S C 0.923 175.403 174.600 -0.201 0.000 1.276 61 S CA 0.155 58.210 58.200 -0.242 0.000 0.998 61 S CB 0.666 63.805 63.200 -0.102 0.000 0.953 61 S HN 1.690 nan 8.310 nan 0.000 0.547 62 G N 0.579 109.305 108.800 -0.124 0.000 2.225 62 G HA2 -0.205 3.745 3.960 -0.016 0.000 0.264 62 G HA3 -0.205 3.745 3.960 -0.016 0.000 0.264 62 G C -0.167 174.663 174.900 -0.116 0.000 1.060 62 G CA 0.054 45.086 45.100 -0.113 0.000 0.833 62 G HN 0.800 nan 8.290 nan 0.000 0.498 63 I N 0.070 120.590 120.570 -0.083 0.000 2.474 63 I HA 0.282 4.442 4.170 -0.016 0.000 0.287 63 I C 0.715 176.793 176.117 -0.064 0.000 1.048 63 I CA -0.168 61.111 61.300 -0.035 0.000 1.383 63 I CB 1.489 39.500 38.000 0.020 0.000 1.412 63 I HN 0.275 nan 8.210 nan 0.000 0.531 64 Q N 5.642 125.387 119.800 -0.092 0.000 2.322 64 Q HA 0.426 4.756 4.340 -0.016 0.000 0.265 64 Q C -1.417 174.503 176.000 -0.134 0.000 0.985 64 Q CA -0.710 55.023 55.803 -0.117 0.000 0.849 64 Q CB 1.992 30.628 28.738 -0.169 0.000 1.274 64 Q HN 0.483 nan 8.270 nan 0.000 0.449 65 V N 5.081 124.943 119.914 -0.087 0.000 2.461 65 V HA 0.356 4.466 4.120 -0.016 0.000 0.275 65 V C -0.038 176.034 176.094 -0.037 0.000 1.047 65 V CA -0.193 62.066 62.300 -0.068 0.000 0.955 65 V CB 1.109 32.915 31.823 -0.029 0.000 0.988 65 V HN 0.716 nan 8.190 nan 0.000 0.471 66 R N 5.185 125.652 120.500 -0.054 0.000 2.337 66 R HA 0.621 4.951 4.340 -0.016 0.000 0.319 66 R C -1.189 175.171 176.300 0.100 0.000 0.954 66 R CA -0.579 55.544 56.100 0.038 0.000 0.840 66 R CB 1.306 31.505 30.300 -0.168 0.000 1.164 66 R HN 0.514 nan 8.270 nan 0.000 0.472 70 E N 0.526 120.831 120.200 0.174 0.000 2.301 70 E HA 0.378 4.718 4.350 -0.016 0.000 0.275 70 E C 0.070 176.855 176.600 0.308 0.000 1.030 70 E CA -0.187 56.337 56.400 0.206 0.000 0.852 70 E CB 2.556 32.328 29.700 0.121 0.000 1.060 70 E HN 0.217 nan 8.360 nan 0.000 0.401 71 D N 0.996 121.542 120.400 0.244 0.000 3.061 71 D HA -0.059 4.571 4.640 -0.016 0.000 0.243 71 D C -0.019 176.479 176.300 0.330 0.000 1.572 71 D CA -0.114 54.051 54.000 0.275 0.000 1.269 71 D CB 0.224 41.104 40.800 0.133 0.000 1.023 71 D HN 0.228 nan 8.370 nan 0.000 0.280 72 N N 1.152 119.957 118.700 0.175 0.000 2.416 72 N HA 0.042 4.772 4.740 -0.016 0.000 0.265 72 N C 1.141 176.665 175.510 0.023 0.000 1.195 72 N CA 0.005 53.129 53.050 0.123 0.000 0.943 72 N CB 0.514 39.048 38.487 0.078 0.000 1.115 72 N HN 0.425 nan 8.380 nan 0.000 0.481 73 I N 0.353 120.851 120.570 -0.119 0.000 3.176 73 I HA 0.052 4.212 4.170 -0.016 0.000 0.275 73 I C 0.561 176.596 176.117 -0.136 0.000 1.298 73 I CA 0.542 61.670 61.300 -0.286 0.000 1.445 73 I CB -0.084 37.498 38.000 -0.698 0.000 1.075 73 I HN 0.198 nan 8.210 nan 0.000 0.482 74 N N 0.718 119.385 118.700 -0.053 0.000 2.205 74 N HA 0.267 4.998 4.740 -0.016 0.000 0.201 74 N C -0.439 175.080 175.510 0.014 0.000 1.128 74 N CA 0.269 53.309 53.050 -0.016 0.000 0.867 74 N CB 1.718 40.203 38.487 -0.003 0.000 0.996 74 N HN 0.172 nan 8.380 nan 0.000 0.503 75 V N 1.078 121.007 119.914 0.025 0.000 2.686 75 V HA 0.323 4.433 4.120 -0.016 0.000 0.306 75 V C -0.037 176.084 176.094 0.045 0.000 1.065 75 V CA -0.908 61.413 62.300 0.034 0.000 0.894 75 V CB 2.701 34.542 31.823 0.031 0.000 1.004 75 V HN -0.295 nan 8.190 nan 0.000 0.424 76 V N 4.218 124.157 119.914 0.041 0.000 2.405 76 V HA 0.212 4.322 4.120 -0.016 0.000 0.264 76 V C 0.926 177.022 176.094 0.002 0.000 1.048 76 V CA 0.282 62.594 62.300 0.020 0.000 0.966 76 V CB 0.663 32.484 31.823 -0.003 0.000 1.015 76 V HN 1.036 nan 8.190 nan 0.000 0.477 77 E N 3.356 123.557 120.200 0.001 0.000 2.473 77 E HA 0.297 4.637 4.350 -0.016 0.000 0.204 77 E C 1.546 178.139 176.600 -0.012 0.000 0.994 77 E CA 0.628 57.029 56.400 0.003 0.000 0.945 77 E CB 0.920 30.632 29.700 0.021 0.000 0.990 77 E HN 1.010 nan 8.360 nan 0.000 0.493 78 G N 1.373 110.153 108.800 -0.034 0.000 2.260 78 G HA2 -0.161 3.789 3.960 -0.016 0.000 0.179 78 G HA3 -0.161 3.789 3.960 -0.016 0.000 0.179 78 G C 0.554 175.425 174.900 -0.049 0.000 1.002 78 G CA -0.215 44.858 45.100 -0.046 0.000 0.677 78 G HN 0.109 nan 8.290 nan 0.000 0.486 79 N N 0.696 119.373 118.700 -0.039 0.000 2.177 79 N HA 0.184 4.914 4.740 -0.016 0.000 0.218 79 N C 0.032 175.517 175.510 -0.042 0.000 1.182 79 N CA 0.105 53.136 53.050 -0.031 0.000 0.882 79 N CB 0.807 39.292 38.487 -0.003 0.000 1.052 79 N HN 0.513 nan 8.380 nan 0.000 0.519 80 E N 1.139 121.284 120.200 -0.092 0.000 2.383 80 E HA 0.154 4.494 4.350 -0.016 0.000 0.264 80 E C -0.157 176.336 176.600 -0.179 0.000 1.050 80 E CA 0.430 56.756 56.400 -0.124 0.000 0.896 80 E CB 0.790 30.306 29.700 -0.306 0.000 0.982 80 E HN 0.067 nan 8.360 nan 0.000 0.424 81 Q N 1.625 121.388 119.800 -0.063 0.000 2.310 81 Q HA 0.389 4.719 4.340 -0.016 0.000 0.270 81 Q C -1.250 174.857 176.000 0.177 0.000 1.025 81 Q CA -0.650 55.129 55.803 -0.041 0.000 0.772 81 Q CB 1.318 30.060 28.738 0.007 0.000 1.253 81 Q HN 0.356 nan 8.270 nan 0.000 0.450 82 F N 3.334 123.265 119.950 -0.032 0.000 2.388 82 F HA 0.553 5.070 4.527 -0.017 0.000 0.358 82 F C -0.046 175.729 175.800 -0.042 0.000 1.122 82 F CA -1.278 56.697 58.000 -0.042 0.000 1.056 82 F CB 0.706 39.678 39.000 -0.046 0.000 1.155 82 F HN 0.343 nan 8.300 nan 0.000 0.461 83 I N 2.142 122.788 120.570 0.126 0.000 2.512 83 I HA 0.222 4.382 4.170 -0.016 0.000 0.287 83 I C -0.141 175.973 176.117 -0.005 0.000 1.069 83 I CA -0.531 60.794 61.300 0.042 0.000 1.056 83 I CB 2.053 40.062 38.000 0.015 0.000 1.229 83 I HN 0.322 nan 8.210 nan 0.000 0.429 84 S N 3.841 119.530 115.700 -0.019 0.000 2.572 84 S HA 0.402 4.862 4.470 -0.016 0.000 0.279 84 S C 0.442 175.005 174.600 -0.061 0.000 1.341 84 S CA -0.617 57.557 58.200 -0.043 0.000 1.043 84 S CB 1.071 64.247 63.200 -0.040 0.000 0.887 84 S HN 0.687 nan 8.310 nan 0.000 0.516 85 A N 2.075 124.855 122.820 -0.066 0.000 2.440 85 A HA 0.379 4.690 4.320 -0.016 0.000 0.251 85 A C 1.281 178.817 177.584 -0.080 0.000 1.089 85 A CA -0.164 51.824 52.037 -0.082 0.000 0.779 85 A CB 0.113 19.078 19.000 -0.058 0.000 1.022 85 A HN 0.922 nan 8.150 nan 0.000 0.492 86 S N 1.196 116.828 115.700 -0.113 0.000 2.470 86 S HA 0.193 4.653 4.470 -0.016 0.000 0.222 86 S C 0.537 175.097 174.600 -0.067 0.000 1.024 86 S CA 0.718 58.862 58.200 -0.092 0.000 0.931 86 S CB -0.039 63.090 63.200 -0.118 0.000 0.791 86 S HN 0.819 nan 8.310 nan 0.000 0.513 87 K N 0.167 120.519 120.400 -0.079 0.000 2.562 87 K HA 0.511 4.821 4.320 -0.016 0.000 0.267 87 K C -1.873 174.743 176.600 0.027 0.000 0.938 87 K CA -0.367 55.912 56.287 -0.013 0.000 0.840 87 K CB 1.937 34.429 32.500 -0.014 0.000 1.390 87 K HN 0.108 nan 8.250 nan 0.000 0.428 88 S N 2.724 118.493 115.700 0.116 0.000 2.513 88 S HA 0.622 5.082 4.470 -0.016 0.000 0.299 88 S C -0.796 173.922 174.600 0.197 0.000 1.087 88 S CA -0.709 57.603 58.200 0.187 0.000 1.012 88 S CB 0.931 64.293 63.200 0.270 0.000 1.044 88 S HN 0.468 nan 8.310 nan 0.000 0.485 89 I N 2.533 123.243 120.570 0.234 0.000 2.493 89 I HA 0.284 4.444 4.170 -0.016 0.000 0.279 89 I C -0.637 175.644 176.117 0.273 0.000 1.045 89 I CA -0.695 60.745 61.300 0.233 0.000 1.106 89 I CB 1.529 39.683 38.000 0.255 0.000 1.216 89 I HN 0.258 nan 8.210 nan 0.000 0.459 90 V N 5.078 125.081 119.914 0.149 0.000 2.715 90 V HA 0.032 4.142 4.120 -0.016 0.000 0.299 90 V C 0.821 176.991 176.094 0.126 0.000 1.054 90 V CA -0.239 62.116 62.300 0.091 0.000 1.077 90 V CB 0.731 32.527 31.823 -0.045 0.000 0.972 90 V HN 0.608 nan 8.190 nan 0.000 0.484 91 H N 7.799 126.814 119.070 -0.091 0.000 3.064 91 H HA 0.007 4.554 4.556 -0.015 0.000 0.329 91 H C -1.401 173.834 175.328 -0.155 0.000 1.020 91 H CA -0.867 54.943 56.048 -0.397 0.000 1.402 91 H CB 1.518 30.912 29.762 -0.613 0.000 1.379 91 H HN 0.420 nan 8.280 nan 0.000 0.594 92 P HA -0.091 nan 4.420 nan 0.000 0.219 92 P C 0.598 177.897 177.300 -0.001 0.000 1.146 92 P CA 0.973 63.956 63.100 -0.196 0.000 0.808 92 P CB 0.412 31.967 31.700 -0.242 0.000 0.779 93 S N -1.940 113.892 115.700 0.221 0.000 2.602 93 S HA 0.099 4.560 4.470 -0.016 0.000 0.240 93 S C 0.182 174.895 174.600 0.188 0.000 0.992 93 S CA -0.615 57.707 58.200 0.203 0.000 0.971 93 S CB -0.787 62.532 63.200 0.198 0.000 0.855 93 S HN 0.091 nan 8.310 nan 0.000 0.481 94 Y N 4.010 124.359 120.300 0.081 0.000 2.717 94 Y HA 0.187 4.727 4.550 -0.017 0.000 0.330 94 Y C 0.154 176.048 175.900 -0.010 0.000 1.217 94 Y CA -0.335 57.768 58.100 0.005 0.000 1.506 94 Y CB 0.181 38.645 38.460 0.006 0.000 1.268 94 Y HN 0.092 nan 8.280 nan 0.000 0.561 95 N N 3.755 122.112 118.700 -0.572 0.000 2.479 95 N HA 0.075 4.805 4.740 -0.016 0.000 0.261 95 N C 0.186 175.162 175.510 -0.890 0.000 0.979 95 N CA 0.265 52.958 53.050 -0.595 0.000 0.930 95 N CB 1.380 39.700 38.487 -0.279 0.000 1.172 95 N HN 0.766 nan 8.380 nan 0.000 0.499 96 S N 3.068 118.214 115.700 -0.924 0.000 2.481 96 S HA -0.029 4.432 4.470 -0.016 0.000 0.231 96 S C 1.141 175.561 174.600 -0.301 0.000 0.996 96 S CA 0.463 58.308 58.200 -0.591 0.000 0.942 96 S CB 0.056 63.101 63.200 -0.258 0.000 0.768 96 S HN 0.495 nan 8.310 nan 0.000 0.520 97 N N 2.162 120.693 118.700 -0.283 0.000 2.207 97 N HA -0.035 4.695 4.740 -0.016 0.000 0.182 97 N C 1.950 177.300 175.510 -0.267 0.000 1.020 97 N CA 2.043 54.959 53.050 -0.224 0.000 0.858 97 N CB -0.761 37.621 38.487 -0.175 0.000 0.991 97 N HN 0.807 nan 8.380 nan 0.000 0.427 98 T N -1.545 112.845 114.554 -0.273 0.000 3.037 98 T HA 0.254 4.594 4.350 -0.016 0.000 0.251 98 T C 1.074 175.570 174.700 -0.340 0.000 1.079 98 T CA -0.071 61.856 62.100 -0.289 0.000 1.067 98 T CB 0.066 68.821 68.868 -0.189 0.000 0.948 98 T HN 0.182 nan 8.240 nan 0.000 0.496 99 L N -0.054 121.008 121.223 -0.269 0.000 4.429 99 L HA -0.177 4.153 4.340 -0.016 0.000 0.422 99 L C 0.163 177.061 176.870 0.046 0.000 1.149 99 L CA 0.150 54.940 54.840 -0.084 0.000 0.972 99 L CB -2.474 39.467 42.059 -0.196 0.000 2.059 99 L HN 0.373 nan 8.230 nan 0.000 0.870 100 N N 2.241 120.929 118.700 -0.020 0.000 2.492 100 N HA 0.089 4.819 4.740 -0.016 0.000 0.262 100 N C 0.711 176.275 175.510 0.090 0.000 1.202 100 N CA 0.722 53.796 53.050 0.040 0.000 0.926 100 N CB 0.259 38.743 38.487 -0.006 0.000 1.078 100 N HN 0.255 nan 8.380 nan 0.000 0.454 101 N N 1.074 119.818 118.700 0.074 0.000 2.756 101 N HA -0.220 4.511 4.740 -0.016 0.000 0.248 101 N C -1.300 174.184 175.510 -0.043 0.000 1.062 101 N CA 0.412 53.409 53.050 -0.089 0.000 0.696 101 N CB -1.121 37.221 38.487 -0.243 0.000 0.946 101 N HN 0.647 nan 8.380 nan 0.000 0.548 102 D N 1.340 121.755 120.400 0.025 0.000 2.608 102 D HA 0.429 5.059 4.640 -0.016 0.000 0.224 102 D C 0.034 176.236 176.300 -0.164 0.000 1.123 102 D CA 0.082 54.086 54.000 0.006 0.000 1.030 102 D CB -0.205 40.713 40.800 0.198 0.000 1.093 102 D HN 0.510 nan 8.370 nan 0.000 0.497 103 I N 1.710 122.112 120.570 -0.280 0.000 2.827 103 I HA 0.442 4.602 4.170 -0.016 0.000 0.298 103 I C -1.863 174.214 176.117 -0.066 0.000 1.235 103 I CA -0.896 60.279 61.300 -0.210 0.000 1.021 103 I CB 1.817 39.565 38.000 -0.419 0.000 1.259 103 I HN 0.124 nan 8.210 nan 0.000 0.427 104 M N 7.484 127.139 119.600 0.092 0.000 2.413 104 M HA 0.512 4.982 4.480 -0.016 0.000 0.287 104 M C -2.260 174.197 176.300 0.260 0.000 1.186 104 M CA -0.562 54.860 55.300 0.203 0.000 0.927 104 M CB 2.174 34.833 32.600 0.099 0.000 1.715 104 M HN 0.508 nan 8.290 nan 0.000 0.478 105 L N 5.010 126.422 121.223 0.315 0.000 2.322 105 L HA 0.652 4.982 4.340 -0.016 0.000 0.279 105 L C -1.031 176.042 176.870 0.338 0.000 1.036 105 L CA -0.664 54.355 54.840 0.299 0.000 0.807 105 L CB 1.950 44.119 42.059 0.183 0.000 1.226 105 L HN 0.657 nan 8.230 nan 0.000 0.433 106 I N 2.935 123.692 120.570 0.311 0.000 2.466 106 I HA 0.335 4.495 4.170 -0.016 0.000 0.289 106 I C -0.389 175.668 176.117 -0.100 0.000 1.026 106 I CA -0.605 60.766 61.300 0.119 0.000 1.078 106 I CB 2.036 40.077 38.000 0.069 0.000 1.249 106 I HN 0.496 nan 8.210 nan 0.000 0.429 107 K N 6.769 126.890 120.400 -0.465 0.000 2.156 107 K HA 0.590 4.900 4.320 -0.016 0.000 0.271 107 K C -0.960 175.351 176.600 -0.482 0.000 0.995 107 K CA -0.585 55.111 56.287 -0.985 0.000 0.890 107 K CB 1.134 32.818 32.500 -1.359 0.000 1.073 107 K HN 0.548 nan 8.250 nan 0.000 0.454 108 L N 4.721 125.689 121.223 -0.425 0.000 2.371 108 L HA 0.190 4.520 4.340 -0.016 0.000 0.272 108 L C 1.341 178.088 176.870 -0.206 0.000 1.124 108 L CA -0.262 54.440 54.840 -0.230 0.000 0.816 108 L CB 1.005 42.969 42.059 -0.159 0.000 1.129 108 L HN 0.726 nan 8.230 nan 0.000 0.448 109 K N 0.787 121.108 120.400 -0.132 0.000 2.209 109 K HA -0.070 4.240 4.320 -0.016 0.000 0.204 109 K C 0.441 176.993 176.600 -0.081 0.000 1.048 109 K CA 0.950 57.177 56.287 -0.100 0.000 0.940 109 K CB 0.086 32.546 32.500 -0.066 0.000 0.729 109 K HN 0.760 nan 8.250 nan 0.000 0.451 110 S N -0.950 114.707 115.700 -0.072 0.000 2.569 110 S HA 0.639 5.099 4.470 -0.016 0.000 0.280 110 S C -0.768 173.803 174.600 -0.050 0.000 1.111 110 S CA -1.223 56.946 58.200 -0.051 0.000 0.887 110 S CB 2.053 65.234 63.200 -0.031 0.000 1.095 110 S HN 0.108 nan 8.310 nan 0.000 0.476 111 A N 1.373 124.173 122.820 -0.033 0.000 2.477 111 A HA 0.680 4.990 4.320 -0.016 0.000 0.246 111 A C 0.803 178.383 177.584 -0.006 0.000 1.078 111 A CA -0.055 51.970 52.037 -0.019 0.000 0.770 111 A CB -0.578 18.421 19.000 -0.002 0.000 1.011 111 A HN 1.684 nan 8.150 nan 0.000 0.494 112 A N 2.152 124.974 122.820 0.004 0.000 2.425 112 A HA 0.475 4.785 4.320 -0.016 0.000 0.242 112 A C 0.815 178.409 177.584 0.017 0.000 1.077 112 A CA 0.422 52.468 52.037 0.015 0.000 0.781 112 A CB 0.076 19.094 19.000 0.030 0.000 1.020 112 A HN 1.365 nan 8.150 nan 0.000 0.494 113 S N 1.633 117.341 115.700 0.013 0.000 2.411 113 S HA 0.477 4.937 4.470 -0.016 0.000 0.294 113 S C -0.327 174.285 174.600 0.020 0.000 1.115 113 S CA -0.545 57.663 58.200 0.012 0.000 1.071 113 S CB -0.767 62.435 63.200 0.003 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.488 114 L N 6.563 127.801 121.223 0.026 0.000 2.292 114 L HA 0.588 4.918 4.340 -0.016 0.000 0.284 114 L C 0.499 177.385 176.870 0.027 0.000 1.065 114 L CA -0.538 54.322 54.840 0.033 0.000 0.806 114 L CB 0.645 42.728 42.059 0.040 0.000 1.175 114 L HN 0.713 nan 8.230 nan 0.000 0.431 115 N N 0.748 119.465 118.700 0.029 0.000 3.364 115 N HA 0.177 4.908 4.740 -0.016 0.000 0.294 115 N C -0.031 175.496 175.510 0.029 0.000 1.562 115 N CA -0.749 52.315 53.050 0.024 0.000 0.862 115 N CB 1.163 39.660 38.487 0.016 0.000 1.691 115 N HN 0.272 nan 8.380 nan 0.000 0.572 116 S N 0.125 115.840 115.700 0.025 0.000 2.453 116 S HA 0.002 4.462 4.470 -0.016 0.000 0.231 116 S C 1.456 176.072 174.600 0.028 0.000 1.005 116 S CA 0.970 59.187 58.200 0.029 0.000 0.949 116 S CB -0.148 63.066 63.200 0.024 0.000 0.774 116 S HN 0.317 nan 8.310 nan 0.000 0.510 117 R N 0.207 120.720 120.500 0.022 0.000 2.280 117 R HA 0.196 4.526 4.340 -0.016 0.000 0.195 117 R C -0.503 175.811 176.300 0.023 0.000 0.935 117 R CA 0.332 56.442 56.100 0.017 0.000 1.033 117 R CB 0.496 30.805 30.300 0.013 0.000 0.964 117 R HN 0.121 nan 8.270 nan 0.000 0.489 118 V N 0.931 120.866 119.914 0.033 0.000 2.447 118 V HA 0.656 4.766 4.120 -0.016 0.000 0.292 118 V C -0.825 175.306 176.094 0.062 0.000 1.021 118 V CA -0.807 61.521 62.300 0.047 0.000 0.850 118 V CB 1.497 33.346 31.823 0.043 0.000 1.005 118 V HN 0.176 nan 8.190 nan 0.000 0.426 119 A N 3.365 126.240 122.820 0.090 0.000 2.574 119 A HA 0.885 5.195 4.320 -0.016 0.000 0.297 119 A C -0.160 177.516 177.584 0.154 0.000 1.062 119 A CA -0.352 51.750 52.037 0.108 0.000 0.686 119 A CB 1.943 21.009 19.000 0.110 0.000 1.285 119 A HN 1.010 nan 8.150 nan 0.000 0.403 120 S N 0.459 116.233 115.700 0.123 0.000 2.603 120 S HA 0.619 5.080 4.470 -0.016 0.000 0.268 120 S C -0.073 174.585 174.600 0.097 0.000 1.317 120 S CA -0.240 58.033 58.200 0.122 0.000 1.012 120 S CB 0.839 64.090 63.200 0.085 0.000 0.926 120 S HN 1.285 nan 8.310 nan 0.000 0.539 121 I N 1.258 121.845 120.570 0.027 0.000 2.412 121 I HA 0.416 4.576 4.170 -0.016 0.000 0.296 121 I C 0.005 176.071 176.117 -0.085 0.000 0.987 121 I CA -0.110 61.107 61.300 -0.139 0.000 1.180 121 I CB 1.720 39.415 38.000 -0.509 0.000 1.340 121 I HN 0.780 nan 8.210 nan 0.000 0.455 122 S N 6.663 122.314 115.700 -0.082 0.000 2.562 122 S HA 0.387 4.847 4.470 -0.016 0.000 0.281 122 S C -0.023 174.547 174.600 -0.049 0.000 1.333 122 S CA -0.453 57.718 58.200 -0.048 0.000 1.052 122 S CB 0.222 63.397 63.200 -0.041 0.000 0.884 122 S HN 0.463 nan 8.310 nan 0.000 0.506 123 L N 4.271 125.480 121.223 -0.023 0.000 2.436 123 L HA 0.342 4.672 4.340 -0.016 0.000 0.265 123 L C -1.905 174.960 176.870 -0.008 0.000 1.168 123 L CA -1.986 52.851 54.840 -0.005 0.000 0.815 123 L CB 0.112 42.176 42.059 0.009 0.000 1.109 123 L HN 0.379 nan 8.230 nan 0.000 0.462 124 P HA 0.153 nan 4.420 nan 0.000 0.275 124 P C -0.526 176.772 177.300 -0.003 0.000 1.228 124 P CA -0.322 62.775 63.100 -0.006 0.000 0.786 124 P CB 0.823 32.522 31.700 -0.001 0.000 0.927 128 c N 2.145 120.719 118.600 -0.044 0.000 2.652 128 c HA 0.793 5.353 4.570 -0.016 0.000 0.412 128 c C 1.544 175.575 174.090 -0.099 0.000 1.294 128 c CA 0.356 56.645 56.329 -0.068 0.000 2.127 128 c CB -0.249 42.224 42.510 -0.062 0.000 2.691 128 c HN 1.109 nan 8.230 nan 0.000 0.615 129 A N 3.055 125.782 122.820 -0.156 0.000 2.287 129 A HA 0.638 4.948 4.320 -0.016 0.000 0.273 129 A C 0.340 177.812 177.584 -0.187 0.000 1.091 129 A CA -0.079 51.852 52.037 -0.176 0.000 0.817 129 A CB 0.308 19.170 19.000 -0.230 0.000 1.069 129 A HN 0.886 nan 8.150 nan 0.000 0.492 133 G N 0.635 109.395 108.800 -0.067 0.000 2.234 133 G HA2 -0.096 3.854 3.960 -0.016 0.000 0.235 133 G HA3 -0.096 3.854 3.960 -0.016 0.000 0.235 133 G C 0.526 175.390 174.900 -0.061 0.000 0.997 133 G CA 0.561 45.627 45.100 -0.057 0.000 0.623 133 G HN 1.720 nan 8.290 nan 0.000 0.514 134 T N 2.153 116.661 114.554 -0.078 0.000 2.853 134 T HA 0.400 4.740 4.350 -0.016 0.000 0.298 134 T C 0.348 175.006 174.700 -0.070 0.000 0.978 134 T CA 0.433 62.489 62.100 -0.074 0.000 1.152 134 T CB 1.439 70.249 68.868 -0.098 0.000 0.914 134 T HN 0.476 nan 8.240 nan 0.000 0.539 135 Q N 2.380 122.153 119.800 -0.044 0.000 2.288 135 Q HA 0.333 4.663 4.340 -0.016 0.000 0.258 135 Q C -0.985 175.002 176.000 -0.022 0.000 0.957 135 Q CA -0.456 55.330 55.803 -0.028 0.000 0.919 135 Q CB 0.364 29.102 28.738 0.001 0.000 1.185 135 Q HN 0.757 nan 8.270 nan 0.000 0.408 136 c N 3.130 121.717 118.600 -0.020 0.000 2.771 136 c HA 0.626 5.186 4.570 -0.016 0.000 0.333 136 c C -0.740 173.362 174.090 0.019 0.000 1.267 136 c CA -0.948 55.372 56.329 -0.014 0.000 1.721 136 c CB 1.221 43.703 42.510 -0.046 0.000 2.222 136 c HN 0.856 nan 8.230 nan 0.000 0.485 137 L N 2.213 123.456 121.223 0.033 0.000 2.305 137 L HA 0.697 5.027 4.340 -0.016 0.000 0.284 137 L C -0.806 176.085 176.870 0.035 0.000 1.013 137 L CA 0.040 54.915 54.840 0.059 0.000 0.819 137 L CB 0.347 42.463 42.059 0.095 0.000 1.227 137 L HN 0.561 nan 8.230 nan 0.000 0.417 138 I N 4.217 124.794 120.570 0.010 0.000 2.441 138 I HA 0.640 4.800 4.170 -0.016 0.000 0.295 138 I C -0.275 175.818 176.117 -0.039 0.000 0.994 138 I CA -0.368 60.930 61.300 -0.002 0.000 1.144 138 I CB 1.920 39.919 38.000 -0.003 0.000 1.314 138 I HN 0.724 nan 8.210 nan 0.000 0.445 139 S N 3.264 118.934 115.700 -0.049 0.000 2.588 139 S HA 1.005 5.465 4.470 -0.016 0.000 0.275 139 S C -0.534 173.961 174.600 -0.174 0.000 1.130 139 S CA -0.720 57.378 58.200 -0.170 0.000 0.855 139 S CB 2.495 65.552 63.200 -0.238 0.000 1.116 139 S HN 1.137 nan 8.310 nan 0.000 0.472 140 G N -0.259 108.347 108.800 -0.324 0.000 2.313 140 G HA2 0.382 4.332 3.960 -0.016 0.000 0.296 140 G HA3 0.382 4.332 3.960 -0.016 0.000 0.296 140 G C -1.410 173.271 174.900 -0.364 0.000 1.356 140 G CA -0.792 44.139 45.100 -0.280 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.552 141 W N 1.167 122.426 121.300 -0.069 0.000 3.102 141 W HA 0.394 5.043 4.660 -0.018 0.000 0.401 141 W C 1.055 177.598 176.519 0.039 0.000 1.070 141 W CA -0.048 57.214 57.345 -0.140 0.000 1.921 141 W CB 0.835 29.996 29.460 -0.499 0.000 1.118 141 W HN 0.797 nan 8.180 nan 0.000 0.647 142 G N 1.115 110.075 108.800 0.267 0.000 2.588 142 G HA2 -0.045 3.905 3.960 -0.016 0.000 0.278 142 G HA3 -0.045 3.905 3.960 -0.016 0.000 0.278 142 G C -0.002 174.921 174.900 0.039 0.000 1.307 142 G CA -0.439 44.840 45.100 0.299 0.000 1.016 142 G HN -0.065 nan 8.290 nan 0.000 0.503 143 N N -0.778 117.798 118.700 -0.206 0.000 2.412 143 N HA -0.006 4.724 4.740 -0.016 0.000 0.254 143 N C 1.462 176.831 175.510 -0.236 0.000 1.232 143 N CA 0.782 53.486 53.050 -0.577 0.000 0.880 143 N CB 0.950 39.149 38.487 -0.479 0.000 1.076 143 N HN 0.471 nan 8.380 nan 0.000 0.458 144 T N -0.609 113.812 114.554 -0.221 0.000 3.069 144 T HA 0.231 4.571 4.350 -0.016 0.000 0.252 144 T C 0.254 174.905 174.700 -0.082 0.000 1.053 144 T CA 0.110 62.144 62.100 -0.109 0.000 0.964 144 T CB 0.033 68.854 68.868 -0.079 0.000 1.005 144 T HN 0.341 nan 8.240 nan 0.000 0.532 145 K N 1.361 121.701 120.400 -0.100 0.000 2.259 145 K HA 0.459 4.769 4.320 -0.016 0.000 0.252 145 K C 0.728 177.306 176.600 -0.038 0.000 0.936 145 K CA -0.290 55.962 56.287 -0.058 0.000 0.810 145 K CB 1.955 34.422 32.500 -0.055 0.000 1.143 145 K HN 0.146 nan 8.250 nan 0.000 0.427 146 S N -0.017 115.674 115.700 -0.015 0.000 2.470 146 S HA 0.025 4.485 4.470 -0.016 0.000 0.225 146 S C 0.586 175.191 174.600 0.007 0.000 1.006 146 S CA 0.069 58.270 58.200 0.002 0.000 0.934 146 S CB 0.232 63.438 63.200 0.009 0.000 0.778 146 S HN 0.337 nan 8.310 nan 0.000 0.517 147 S N 1.064 116.765 115.700 0.002 0.000 2.552 147 S HA 0.722 5.182 4.470 -0.016 0.000 0.314 147 S C 0.342 174.944 174.600 0.004 0.000 1.099 147 S CA -0.230 57.974 58.200 0.007 0.000 1.070 147 S CB 1.093 64.298 63.200 0.008 0.000 0.998 147 S HN 1.040 nan 8.310 nan 0.000 0.474 148 G N 2.701 111.508 108.800 0.011 0.000 2.632 148 G HA2 -0.112 3.838 3.960 -0.016 0.000 0.224 148 G HA3 -0.112 3.838 3.960 -0.016 0.000 0.224 148 G C -0.698 174.201 174.900 -0.001 0.000 1.341 148 G CA -0.446 44.662 45.100 0.013 0.000 0.880 148 G HN 0.860 nan 8.290 nan 0.000 0.566 149 T N -0.094 114.461 114.554 0.001 0.000 2.991 149 T HA 0.667 5.007 4.350 -0.016 0.000 0.303 149 T C -0.690 173.991 174.700 -0.030 0.000 1.015 149 T CA 0.416 62.504 62.100 -0.021 0.000 1.007 149 T CB 1.675 70.610 68.868 0.112 0.000 1.034 149 T HN 1.539 nan 8.240 nan 0.000 0.446 150 S N 2.434 118.035 115.700 -0.166 0.000 2.649 150 S HA 0.593 5.054 4.470 -0.016 0.000 0.274 150 S C -1.846 172.612 174.600 -0.236 0.000 1.176 150 S CA -0.602 57.547 58.200 -0.085 0.000 0.988 150 S CB 0.502 63.675 63.200 -0.046 0.000 1.071 150 S HN 0.551 nan 8.310 nan 0.000 0.478 151 Y N 4.982 125.313 120.300 0.052 0.000 2.328 151 Y HA 0.406 4.946 4.550 -0.017 0.000 0.337 151 Y C -1.220 174.719 175.900 0.065 0.000 1.008 151 Y CA -1.693 56.447 58.100 0.068 0.000 1.129 151 Y CB 1.401 39.908 38.460 0.079 0.000 1.185 151 Y HN 0.531 nan 8.280 nan 0.000 0.476 152 P HA -0.035 nan 4.420 nan 0.000 0.236 152 P C -0.223 177.164 177.300 0.145 0.000 1.177 152 P CA 0.911 64.082 63.100 0.117 0.000 0.773 152 P CB 0.685 32.426 31.700 0.067 0.000 0.878 153 D N -1.643 118.872 120.400 0.192 0.000 3.821 153 D HA -0.159 4.471 4.640 -0.016 0.000 0.204 153 D C 0.805 177.275 176.300 0.283 0.000 1.303 153 D CA 1.875 55.973 54.000 0.165 0.000 2.340 153 D CB -1.868 38.989 40.800 0.094 0.000 1.233 153 D HN 0.311 nan 8.370 nan 0.000 0.420 154 V N -0.373 119.682 119.914 0.236 0.000 2.837 154 V HA 0.652 4.763 4.120 -0.016 0.000 0.310 154 V C 0.473 176.603 176.094 0.061 0.000 1.059 154 V CA -1.095 61.340 62.300 0.225 0.000 1.004 154 V CB 1.770 33.651 31.823 0.096 0.000 1.045 154 V HN 0.218 nan 8.190 nan 0.000 0.465 155 L N 3.368 124.503 121.223 -0.146 0.000 2.416 155 L HA 0.423 4.753 4.340 -0.016 0.000 0.272 155 L C 0.172 176.770 176.870 -0.454 0.000 1.161 155 L CA 0.619 55.031 54.840 -0.715 0.000 0.845 155 L CB 0.025 41.622 42.059 -0.771 0.000 1.119 155 L HN 0.757 nan 8.230 nan 0.000 0.464 156 K N 3.999 124.108 120.400 -0.484 0.000 2.208 156 K HA 0.551 4.861 4.320 -0.016 0.000 0.247 156 K C -1.106 175.234 176.600 -0.433 0.000 0.953 156 K CA -0.421 55.641 56.287 -0.374 0.000 0.837 156 K CB 1.717 34.071 32.500 -0.243 0.000 1.131 156 K HN 0.598 nan 8.250 nan 0.000 0.431 157 c N 1.535 119.789 118.600 -0.577 0.000 2.802 157 c HA 0.684 5.245 4.570 -0.016 0.000 0.307 157 c C -1.101 172.701 174.090 -0.481 0.000 1.222 157 c CA -0.792 55.157 56.329 -0.634 0.000 1.580 157 c CB 1.474 43.353 42.510 -1.051 0.000 2.119 157 c HN 0.754 nan 8.230 nan 0.000 0.479 158 L N 2.592 123.727 121.223 -0.147 0.000 2.505 158 L HA 0.509 4.839 4.340 -0.016 0.000 0.266 158 L C -0.937 176.035 176.870 0.170 0.000 0.954 158 L CA -0.176 54.719 54.840 0.093 0.000 0.852 158 L CB 1.168 43.279 42.059 0.086 0.000 1.282 158 L HN 0.621 nan 8.230 nan 0.000 0.403 159 K N 3.991 124.551 120.400 0.266 0.000 2.227 159 K HA 0.857 5.167 4.320 -0.016 0.000 0.280 159 K C -0.837 175.903 176.600 0.233 0.000 1.041 159 K CA -0.280 56.128 56.287 0.202 0.000 0.905 159 K CB 1.500 34.107 32.500 0.179 0.000 1.068 159 K HN 0.731 nan 8.250 nan 0.000 0.470 160 A N 4.293 127.187 122.820 0.123 0.000 2.574 160 A HA 0.582 4.892 4.320 -0.016 0.000 0.297 160 A C -2.839 174.681 177.584 -0.106 0.000 1.062 160 A CA -1.488 50.553 52.037 0.006 0.000 0.686 160 A CB 1.621 20.626 19.000 0.008 0.000 1.285 160 A HN 0.435 nan 8.150 nan 0.000 0.403 161 P HA 0.492 nan 4.420 nan 0.000 0.286 161 P C -0.503 176.721 177.300 -0.127 0.000 1.261 161 P CA -0.318 62.687 63.100 -0.159 0.000 0.821 161 P CB 0.866 32.464 31.700 -0.169 0.000 1.013 162 I N 2.271 122.789 120.570 -0.086 0.000 2.648 162 I HA 0.048 4.208 4.170 -0.016 0.000 0.284 162 I C 0.900 176.999 176.117 -0.030 0.000 1.153 162 I CA -0.004 61.273 61.300 -0.038 0.000 1.426 162 I CB -0.030 37.870 38.000 -0.167 0.000 1.381 162 I HN 0.130 nan 8.210 nan 0.000 0.571 163 L N 5.232 126.474 121.223 0.033 0.000 2.375 163 L HA 0.312 4.642 4.340 -0.016 0.000 0.268 163 L C 0.686 177.576 176.870 0.033 0.000 1.058 163 L CA -0.662 54.189 54.840 0.019 0.000 0.803 163 L CB 1.431 43.510 42.059 0.035 0.000 1.212 163 L HN 0.693 nan 8.230 nan 0.000 0.451 164 S N -0.993 114.717 115.700 0.017 0.000 2.563 164 S HA -0.082 4.378 4.470 -0.016 0.000 0.284 164 S C 0.633 175.260 174.600 0.046 0.000 1.331 164 S CA -0.310 57.903 58.200 0.020 0.000 1.047 164 S CB 0.904 64.111 63.200 0.012 0.000 0.859 164 S HN 0.763 nan 8.310 nan 0.000 0.514 165 D N 2.087 122.515 120.400 0.046 0.000 2.123 165 D HA -0.178 4.452 4.640 -0.016 0.000 0.196 165 D C 2.166 178.501 176.300 0.058 0.000 0.992 165 D CA 2.079 56.117 54.000 0.064 0.000 0.833 165 D CB -0.344 40.489 40.800 0.054 0.000 0.954 165 D HN 0.708 nan 8.370 nan 0.000 0.455 166 S N -1.101 114.623 115.700 0.040 0.000 2.368 166 S HA -0.134 4.326 4.470 -0.016 0.000 0.225 166 S C 2.192 176.814 174.600 0.036 0.000 1.030 166 S CA 1.282 59.503 58.200 0.036 0.000 0.999 166 S CB -0.557 62.657 63.200 0.024 0.000 0.844 166 S HN 0.140 nan 8.310 nan 0.000 0.459 167 S N 0.786 116.505 115.700 0.032 0.000 2.368 167 S HA -0.135 4.325 4.470 -0.016 0.000 0.225 167 S C 2.182 176.806 174.600 0.040 0.000 1.030 167 S CA 1.100 59.316 58.200 0.026 0.000 0.999 167 S CB -1.026 62.186 63.200 0.019 0.000 0.844 167 S HN 0.761 nan 8.310 nan 0.000 0.459 168 c N 2.102 120.744 118.600 0.071 0.000 2.432 168 c HA -0.053 4.507 4.570 -0.016 0.000 0.277 168 c C 2.505 176.684 174.090 0.148 0.000 1.249 168 c CA 0.996 57.395 56.329 0.118 0.000 1.725 168 c CB -1.110 41.475 42.510 0.126 0.000 2.028 168 c HN 0.540 nan 8.230 nan 0.000 0.477 169 K N 0.261 120.730 120.400 0.115 0.000 2.097 169 K HA -0.124 4.187 4.320 -0.016 0.000 0.205 169 K C 2.398 179.052 176.600 0.090 0.000 1.050 169 K CA 1.530 57.888 56.287 0.119 0.000 0.938 169 K CB -0.357 32.196 32.500 0.089 0.000 0.718 169 K HN 0.522 nan 8.250 nan 0.000 0.442 170 S N 0.796 116.526 115.700 0.050 0.000 2.368 170 S HA -0.156 4.304 4.470 -0.016 0.000 0.225 170 S C 2.075 176.663 174.600 -0.021 0.000 1.030 170 S CA 1.278 59.488 58.200 0.017 0.000 0.999 170 S CB -0.173 63.029 63.200 0.004 0.000 0.844 170 S HN 0.374 nan 8.310 nan 0.000 0.459 171 A N -0.516 122.267 122.820 -0.062 0.000 1.930 171 A HA 0.109 4.419 4.320 -0.016 0.000 0.217 171 A C 0.484 177.835 177.584 -0.389 0.000 1.175 171 A CA 0.963 52.843 52.037 -0.262 0.000 0.627 171 A CB -0.397 18.392 19.000 -0.353 0.000 0.815 171 A HN 0.655 nan 8.150 nan 0.000 0.443 172 Y N -0.431 119.905 120.300 0.061 0.000 2.584 172 Y HA 0.335 4.875 4.550 -0.016 0.000 0.358 172 Y C -2.703 173.262 175.900 0.109 0.000 1.028 172 Y CA -3.361 54.809 58.100 0.117 0.000 1.148 172 Y CB 0.410 38.983 38.460 0.188 0.000 1.126 172 Y HN 0.102 nan 8.280 nan 0.000 0.658 173 P HA 0.082 nan 4.420 nan 0.000 0.264 173 P C 1.059 178.435 177.300 0.127 0.000 1.193 173 P CA 1.416 64.588 63.100 0.121 0.000 0.763 173 P CB 0.823 32.567 31.700 0.072 0.000 0.810 174 G N 2.894 111.755 108.800 0.103 0.000 2.162 174 G HA2 -0.316 3.634 3.960 -0.016 0.000 0.260 174 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.260 174 G C 0.658 175.606 174.900 0.081 0.000 0.976 174 G CA 0.393 45.538 45.100 0.075 0.000 0.655 174 G HN 0.579 nan 8.290 nan 0.000 0.533 175 Q N -1.036 118.850 119.800 0.143 0.000 2.245 175 Q HA 0.362 4.692 4.340 -0.016 0.000 0.250 175 Q C 0.619 176.747 176.000 0.213 0.000 0.830 175 Q CA -0.149 55.743 55.803 0.147 0.000 0.950 175 Q CB 1.104 29.981 28.738 0.232 0.000 1.124 175 Q HN 0.486 nan 8.270 nan 0.000 0.502 176 I N 2.786 123.482 120.570 0.210 0.000 2.304 176 I HA 0.154 4.314 4.170 -0.016 0.000 0.291 176 I C 0.800 176.997 176.117 0.134 0.000 1.018 176 I CA 0.064 61.480 61.300 0.194 0.000 1.260 176 I CB 0.548 38.651 38.000 0.171 0.000 1.390 176 I HN 0.081 nan 8.210 nan 0.000 0.475 177 T N 1.656 116.287 114.554 0.128 0.000 2.862 177 T HA 0.207 4.547 4.350 -0.016 0.000 0.276 177 T C 1.299 176.054 174.700 0.092 0.000 0.974 177 T CA -0.169 61.986 62.100 0.091 0.000 0.966 177 T CB 1.177 70.091 68.868 0.075 0.000 1.072 177 T HN 0.586 nan 8.240 nan 0.000 0.538 178 S N 0.277 116.017 115.700 0.066 0.000 2.547 178 S HA -0.066 4.394 4.470 -0.016 0.000 0.235 178 S C 1.004 175.647 174.600 0.072 0.000 0.980 178 S CA 0.267 58.502 58.200 0.058 0.000 0.941 178 S CB -0.655 62.559 63.200 0.025 0.000 0.763 178 S HN 0.717 nan 8.310 nan 0.000 0.532 179 N N 0.817 119.575 118.700 0.096 0.000 2.251 179 N HA 0.372 5.102 4.740 -0.016 0.000 0.217 179 N C -0.477 175.156 175.510 0.203 0.000 1.124 179 N CA 0.231 53.370 53.050 0.149 0.000 0.843 179 N CB 0.309 38.901 38.487 0.175 0.000 1.024 179 N HN 0.526 nan 8.380 nan 0.000 0.501 180 M N 0.329 120.037 119.600 0.179 0.000 2.518 180 M HA 0.461 4.931 4.480 -0.016 0.000 0.300 180 M C -1.253 175.171 176.300 0.208 0.000 1.175 180 M CA -1.013 54.370 55.300 0.138 0.000 0.890 180 M CB 2.537 35.204 32.600 0.112 0.000 1.710 180 M HN -0.046 nan 8.290 nan 0.000 0.453 181 F N -0.896 119.101 119.950 0.079 0.000 2.613 181 F HA 0.856 5.372 4.527 -0.018 0.000 0.314 181 F C -1.369 174.481 175.800 0.083 0.000 1.075 181 F CA -1.207 56.833 58.000 0.067 0.000 0.945 181 F CB 0.839 39.877 39.000 0.062 0.000 1.310 181 F HN 0.474 nan 8.300 nan 0.000 0.467 182 c N 2.061 120.817 118.600 0.260 0.000 2.370 182 c HA 0.917 5.477 4.570 -0.016 0.000 0.354 182 c C 0.073 174.363 174.090 0.332 0.000 1.218 182 c CA -0.123 56.315 56.329 0.183 0.000 2.154 182 c CB 0.556 43.140 42.510 0.123 0.000 2.391 182 c HN 1.035 nan 8.230 nan 0.000 0.540 183 A N 2.343 125.344 122.820 0.303 0.000 2.530 183 A HA 0.635 4.945 4.320 -0.016 0.000 0.279 183 A C -1.519 176.125 177.584 0.100 0.000 1.109 183 A CA -0.336 51.797 52.037 0.159 0.000 0.763 183 A CB 0.285 19.311 19.000 0.044 0.000 1.257 183 A HN 0.795 nan 8.150 nan 0.000 0.424 184 Y N 3.009 123.343 120.300 0.057 0.000 2.385 184 Y HA 0.326 4.867 4.550 -0.016 0.000 0.341 184 Y C 1.240 177.156 175.900 0.027 0.000 0.965 184 Y CA -0.518 57.604 58.100 0.037 0.000 1.180 184 Y CB 1.336 39.816 38.460 0.033 0.000 1.139 184 Y HN 0.655 nan 8.280 nan 0.000 0.502 185 L N 2.245 123.539 121.223 0.119 0.000 2.265 185 L HA -0.172 4.158 4.340 -0.016 0.000 0.215 185 L C 2.250 179.161 176.870 0.069 0.000 1.117 185 L CA 1.039 55.919 54.840 0.066 0.000 0.782 185 L CB -0.149 41.928 42.059 0.030 0.000 0.914 185 L HN 0.717 nan 8.230 nan 0.000 0.441 186 E N 1.277 121.537 120.200 0.099 0.000 2.338 186 E HA -0.036 4.304 4.350 -0.016 0.000 0.197 186 E C 0.872 177.503 176.600 0.053 0.000 1.007 186 E CA 0.823 57.261 56.400 0.064 0.000 0.849 186 E CB -0.125 29.611 29.700 0.059 0.000 0.774 186 E HN 0.314 nan 8.360 nan 0.000 0.506 187 G N 1.644 110.492 108.800 0.080 0.000 3.436 187 G HA2 -0.185 3.765 3.960 -0.016 0.000 0.685 187 G HA3 -0.185 3.765 3.960 -0.016 0.000 0.685 187 G C -0.744 174.177 174.900 0.036 0.000 1.039 187 G CA -0.139 44.998 45.100 0.060 0.000 0.879 187 G HN 0.218 nan 8.290 nan 0.000 0.478 188 K N 0.420 120.836 120.400 0.026 0.000 6.165 188 K HA 0.005 4.315 4.320 -0.016 0.000 0.850 188 K C -0.682 176.025 176.600 0.178 0.000 2.178 188 K CA 1.257 57.578 56.287 0.057 0.000 1.624 188 K CB -0.362 32.090 32.500 -0.081 0.000 2.431 188 K HN 1.080 nan 8.250 nan 0.000 0.245 189 D N 0.218 120.699 120.400 0.135 0.000 2.710 189 D HA 0.299 4.929 4.640 -0.016 0.000 0.276 189 D C -0.796 175.576 176.300 0.120 0.000 1.267 189 D CA 0.188 54.278 54.000 0.150 0.000 0.772 189 D CB 1.388 42.257 40.800 0.116 0.000 1.299 189 D HN 0.293 nan 8.370 nan 0.000 0.421 190 S N -0.325 115.463 115.700 0.146 0.000 2.634 190 S HA 0.726 5.186 4.470 -0.016 0.000 0.261 190 S C 0.194 174.840 174.600 0.077 0.000 1.271 190 S CA -0.384 57.886 58.200 0.116 0.000 0.985 190 S CB 1.331 64.636 63.200 0.175 0.000 0.968 190 S HN 0.714 nan 8.310 nan 0.000 0.568 191 c N -0.471 118.178 118.600 0.081 0.000 3.276 191 c HA 0.442 5.002 4.570 -0.016 0.000 0.370 191 c C -1.068 173.100 174.090 0.130 0.000 1.624 191 c CA -0.515 55.862 56.329 0.079 0.000 1.179 191 c CB 1.076 43.609 42.510 0.040 0.000 1.909 191 c HN 0.989 nan 8.230 nan 0.000 0.434 192 Q N 0.504 120.393 119.800 0.148 0.000 2.269 192 Q HA 0.335 4.665 4.340 -0.016 0.000 0.300 192 Q C 1.067 177.267 176.000 0.333 0.000 1.070 192 Q CA 2.026 57.968 55.803 0.232 0.000 0.957 192 Q CB 0.344 29.237 28.738 0.257 0.000 1.131 192 Q HN 1.788 nan 8.270 nan 0.000 0.377 193 G N 4.606 113.608 108.800 0.338 0.000 2.234 193 G HA2 -0.226 3.724 3.960 -0.016 0.000 0.235 193 G HA3 -0.226 3.724 3.960 -0.016 0.000 0.235 193 G C 0.462 175.608 174.900 0.410 0.000 0.997 193 G CA 0.292 45.644 45.100 0.421 0.000 0.623 193 G HN 0.668 nan 8.290 nan 0.000 0.514 194 D N 1.044 121.615 120.400 0.286 0.000 2.333 194 D HA 0.174 4.804 4.640 -0.016 0.000 0.208 194 D C 1.415 177.827 176.300 0.187 0.000 0.984 194 D CA 0.754 54.889 54.000 0.225 0.000 0.873 194 D CB 0.040 40.935 40.800 0.158 0.000 0.935 194 D HN 0.375 nan 8.370 nan 0.000 0.521 195 S N -0.476 115.333 115.700 0.182 0.000 2.561 195 S HA 0.264 4.724 4.470 -0.016 0.000 0.294 195 S C 1.577 176.197 174.600 0.033 0.000 1.294 195 S CA 0.862 59.142 58.200 0.134 0.000 1.055 195 S CB 0.867 64.181 63.200 0.190 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 2.037 110.844 108.800 0.012 0.000 2.253 196 G HA2 -0.195 3.755 3.960 -0.016 0.000 0.251 196 G HA3 -0.195 3.755 3.960 -0.016 0.000 0.251 196 G C 0.433 175.373 174.900 0.066 0.000 0.998 196 G CA 0.028 45.125 45.100 -0.005 0.000 0.621 196 G HN 1.125 nan 8.290 nan 0.000 0.524 197 G N 0.651 109.516 108.800 0.108 0.000 2.588 197 G HA2 0.640 4.590 3.960 -0.016 0.000 0.281 197 G HA3 0.640 4.590 3.960 -0.016 0.000 0.281 197 G C -2.102 172.884 174.900 0.144 0.000 1.236 197 G CA -0.383 44.796 45.100 0.131 0.000 0.969 197 G HN 0.331 nan 8.290 nan 0.000 0.504 198 P HA 0.337 nan 4.420 nan 0.000 0.282 198 P C -0.832 176.536 177.300 0.113 0.000 1.249 198 P CA -0.406 62.791 63.100 0.162 0.000 0.806 198 P CB 1.878 33.751 31.700 0.288 0.000 0.984 199 V N 3.397 123.354 119.914 0.072 0.000 2.376 199 V HA 0.248 4.358 4.120 -0.016 0.000 0.287 199 V C 0.196 176.301 176.094 0.020 0.000 1.015 199 V CA -0.647 61.656 62.300 0.005 0.000 0.834 199 V CB 1.808 33.585 31.823 -0.077 0.000 1.001 199 V HN 0.266 nan 8.190 nan 0.000 0.428 200 V N 4.091 124.010 119.914 0.009 0.000 2.459 200 V HA 0.520 4.630 4.120 -0.016 0.000 0.295 200 V C -0.331 175.749 176.094 -0.024 0.000 1.029 200 V CA -0.314 61.965 62.300 -0.035 0.000 0.874 200 V CB 1.842 33.622 31.823 -0.072 0.000 0.985 200 V HN 0.992 nan 8.190 nan 0.000 0.438 201 c N 2.632 121.205 118.600 -0.045 0.000 2.397 201 c HA 0.524 5.084 4.570 -0.016 0.000 0.325 201 c C 0.849 174.913 174.090 -0.044 0.000 1.201 201 c CA -0.825 55.477 56.329 -0.045 0.000 1.377 201 c CB 0.536 43.002 42.510 -0.073 0.000 2.038 201 c HN 1.016 nan 8.230 nan 0.000 0.457 202 S N 1.319 117.002 115.700 -0.028 0.000 3.614 202 S HA -0.126 4.335 4.470 -0.016 0.000 0.360 202 S C 1.221 175.803 174.600 -0.029 0.000 1.023 202 S CA 1.683 59.869 58.200 -0.024 0.000 1.114 202 S CB -1.468 61.714 63.200 -0.030 0.000 0.907 202 S HN 2.465 nan 8.310 nan 0.000 0.470 203 G N -0.803 107.978 108.800 -0.032 0.000 2.148 203 G HA2 -0.323 3.627 3.960 -0.016 0.000 0.254 203 G HA3 -0.323 3.627 3.960 -0.016 0.000 0.254 203 G C -0.012 174.836 174.900 -0.086 0.000 0.981 203 G CA 0.884 45.955 45.100 -0.049 0.000 0.670 203 G HN 0.577 nan 8.290 nan 0.000 0.528 210 Q N 2.302 122.126 119.800 0.041 0.000 2.392 210 Q HA 0.498 4.828 4.340 -0.016 0.000 0.219 210 Q C 0.605 176.775 176.000 0.283 0.000 0.895 210 Q CA 0.825 56.680 55.803 0.086 0.000 0.929 210 Q CB 1.781 30.498 28.738 -0.035 0.000 1.077 210 Q HN 0.754 nan 8.270 nan 0.000 0.532 211 G N 0.227 109.199 108.800 0.287 0.000 2.672 211 G HA2 0.678 4.628 3.960 -0.016 0.000 0.292 211 G HA3 0.678 4.628 3.960 -0.016 0.000 0.292 211 G C -1.305 173.709 174.900 0.189 0.000 1.375 211 G CA -0.571 44.725 45.100 0.327 0.000 0.890 211 G HN 0.012 nan 8.290 nan 0.000 0.476 212 I N 0.707 121.386 120.570 0.182 0.000 2.465 212 I HA 0.254 4.415 4.170 -0.016 0.000 0.291 212 I C 0.021 176.273 176.117 0.224 0.000 1.014 212 I CA -1.082 60.316 61.300 0.165 0.000 1.093 212 I CB 2.351 40.411 38.000 0.099 0.000 1.267 212 I HN 0.132 nan 8.210 nan 0.000 0.431 213 V N 5.064 125.129 119.914 0.251 0.000 2.509 213 V HA -0.038 4.072 4.120 -0.016 0.000 0.297 213 V C 0.841 176.976 176.094 0.068 0.000 1.014 213 V CA 0.805 63.209 62.300 0.174 0.000 1.127 213 V CB 0.716 32.654 31.823 0.191 0.000 0.925 213 V HN 0.988 nan 8.190 nan 0.000 0.480 214 S N 5.022 120.668 115.700 -0.089 0.000 3.334 214 S HA 0.358 4.818 4.470 -0.016 0.000 0.224 214 S C -0.059 174.657 174.600 0.192 0.000 0.959 214 S CA 0.059 58.339 58.200 0.134 0.000 0.815 214 S CB 0.566 63.837 63.200 0.120 0.000 0.861 214 S HN 0.886 nan 8.310 nan 0.000 0.596 215 W N -0.069 121.079 121.300 -0.253 0.000 2.923 215 W HA 0.625 5.274 4.660 -0.018 0.000 0.373 215 W C -0.588 175.761 176.519 -0.283 0.000 1.205 215 W CA -0.495 56.705 57.345 -0.241 0.000 1.180 215 W CB 0.341 29.651 29.460 -0.251 0.000 1.477 215 W HN 0.626 nan 8.180 nan 0.000 0.581 216 G N 0.411 109.252 108.800 0.067 0.000 2.368 216 G HA2 0.445 4.395 3.960 -0.016 0.000 0.293 216 G HA3 0.445 4.395 3.960 -0.016 0.000 0.293 216 G C -1.794 173.245 174.900 0.233 0.000 1.467 216 G CA -0.661 44.403 45.100 -0.060 0.000 0.804 216 G HN 0.534 nan 8.290 nan 0.000 0.535 220 c N 1.033 119.670 118.600 0.062 0.000 3.370 220 c HA 0.804 5.364 4.570 -0.016 0.000 0.190 220 c C -0.552 173.568 174.090 0.051 0.000 1.647 220 c CA -0.683 55.679 56.329 0.055 0.000 1.277 220 c CB -0.795 41.740 42.510 0.042 0.000 2.037 220 c HN 0.608 nan 8.230 nan 0.000 0.537 221 Q N 0.287 120.116 119.800 0.049 0.000 2.896 221 Q HA 0.125 4.455 4.340 -0.016 0.000 0.241 221 Q C -1.078 174.938 176.000 0.027 0.000 0.999 221 Q CA -0.381 55.443 55.803 0.035 0.000 0.912 221 Q CB 0.908 29.668 28.738 0.036 0.000 2.012 221 Q HN 0.625 nan 8.270 nan 0.000 0.489 222 K N 1.290 121.700 120.400 0.016 0.000 2.484 222 K HA 0.022 4.332 4.320 -0.016 0.000 0.280 222 K C -0.010 176.580 176.600 -0.017 0.000 1.013 222 K CA 1.131 57.424 56.287 0.009 0.000 1.029 222 K CB -0.010 32.493 32.500 0.005 0.000 0.902 222 K HN 0.696 nan 8.250 nan 0.000 0.481 223 N N 1.848 120.534 118.700 -0.024 0.000 2.753 223 N HA -0.165 4.565 4.740 -0.016 0.000 0.251 223 N C -1.229 174.183 175.510 -0.163 0.000 1.097 223 N CA 0.706 53.711 53.050 -0.074 0.000 0.786 223 N CB -0.278 38.164 38.487 -0.075 0.000 1.137 223 N HN 0.493 nan 8.380 nan 0.000 0.566 224 K N -0.152 120.183 120.400 -0.109 0.000 2.842 224 K HA 0.278 4.588 4.320 -0.016 0.000 0.176 224 K C -2.556 174.077 176.600 0.055 0.000 1.080 224 K CA -1.207 55.000 56.287 -0.133 0.000 0.954 224 K CB 1.417 33.900 32.500 -0.029 0.000 1.203 224 K HN 0.133 nan 8.250 nan 0.000 0.611 225 P HA 0.070 nan 4.420 nan 0.000 0.274 225 P C 0.451 177.799 177.300 0.081 0.000 1.256 225 P CA -0.180 62.984 63.100 0.107 0.000 0.795 225 P CB 0.779 32.534 31.700 0.092 0.000 1.038 226 G N -0.476 108.338 108.800 0.024 0.000 2.491 226 G HA2 0.408 4.358 3.960 -0.016 0.000 0.242 226 G HA3 0.408 4.358 3.960 -0.016 0.000 0.242 226 G C -0.588 174.002 174.900 -0.516 0.000 1.266 226 G CA -0.335 44.614 45.100 -0.252 0.000 0.844 226 G HN 0.331 nan 8.290 nan 0.000 0.571 227 V N 1.926 121.203 119.914 -1.062 0.000 2.459 227 V HA 0.487 4.597 4.120 -0.016 0.000 0.295 227 V C -1.003 174.345 176.094 -1.244 0.000 1.029 227 V CA -0.679 60.926 62.300 -1.158 0.000 0.874 227 V CB 1.028 31.735 31.823 -1.860 0.000 0.985 227 V HN 0.645 nan 8.190 nan 0.000 0.438 228 Y N 0.682 120.588 120.300 -0.657 0.000 2.462 228 Y HA 0.489 5.029 4.550 -0.017 0.000 0.346 228 Y C 0.745 176.357 175.900 -0.479 0.000 0.976 228 Y CA -0.854 56.867 58.100 -0.632 0.000 1.044 228 Y CB 2.004 39.827 38.460 -1.062 0.000 1.230 228 Y HN 0.557 nan 8.280 nan 0.000 0.455 229 T N 2.669 117.191 114.554 -0.052 0.000 2.888 229 T HA 0.059 4.399 4.350 -0.016 0.000 0.301 229 T C 0.044 174.874 174.700 0.217 0.000 1.001 229 T CA -0.460 61.688 62.100 0.080 0.000 1.147 229 T CB 0.191 69.092 68.868 0.055 0.000 0.931 229 T HN 0.398 nan 8.240 nan 0.000 0.541 230 K N 3.848 124.465 120.400 0.362 0.000 2.183 230 K HA 0.225 4.535 4.320 -0.016 0.000 0.272 230 K C 0.993 177.852 176.600 0.432 0.000 1.113 230 K CA -0.329 56.251 56.287 0.488 0.000 0.949 230 K CB -0.134 32.607 32.500 0.402 0.000 1.365 230 K HN 0.387 nan 8.250 nan 0.000 0.420 231 V N 3.298 123.447 119.914 0.391 0.000 2.469 231 V HA -0.343 3.768 4.120 -0.016 0.000 0.251 231 V C 2.320 178.587 176.094 0.289 0.000 1.064 231 V CA 1.877 64.398 62.300 0.369 0.000 1.066 231 V CB -0.946 31.021 31.823 0.240 0.000 0.667 231 V HN 1.008 nan 8.190 nan 0.000 0.461 232 c N 0.520 119.219 118.600 0.166 0.000 2.410 232 c HA -0.102 4.458 4.570 -0.016 0.000 0.281 232 c C 2.303 176.408 174.090 0.025 0.000 1.318 232 c CA 0.674 57.050 56.329 0.078 0.000 1.776 232 c CB -1.680 40.845 42.510 0.025 0.000 1.942 232 c HN 0.578 nan 8.230 nan 0.000 0.508 233 N N 0.271 118.939 118.700 -0.054 0.000 2.512 233 N HA -0.002 4.728 4.740 -0.016 0.000 0.183 233 N C 0.812 176.063 175.510 -0.430 0.000 1.073 233 N CA 1.138 54.005 53.050 -0.306 0.000 0.911 233 N CB -0.426 37.741 38.487 -0.533 0.000 0.964 233 N HN 0.768 nan 8.380 nan 0.000 0.447 234 Y N -1.113 119.267 120.300 0.133 0.000 2.481 234 Y HA 0.259 4.797 4.550 -0.020 0.000 0.247 234 Y C 1.834 177.888 175.900 0.256 0.000 1.151 234 Y CA -0.288 57.956 58.100 0.241 0.000 1.238 234 Y CB 0.190 38.823 38.460 0.289 0.000 1.179 234 Y HN -0.203 nan 8.280 nan 0.000 0.524 235 V N -0.850 119.200 119.914 0.225 0.000 2.332 235 V HA -0.298 3.813 4.120 -0.016 0.000 0.248 235 V C 2.193 178.355 176.094 0.114 0.000 1.055 235 V CA 2.358 64.745 62.300 0.144 0.000 1.038 235 V CB -0.686 31.183 31.823 0.077 0.000 0.651 235 V HN 0.350 nan 8.190 nan 0.000 0.450 236 S N -1.319 114.453 115.700 0.120 0.000 2.353 236 S HA -0.280 4.180 4.470 -0.016 0.000 0.222 236 S C 1.517 176.197 174.600 0.133 0.000 1.035 236 S CA 2.051 60.309 58.200 0.097 0.000 1.025 236 S CB -0.506 62.749 63.200 0.092 0.000 0.902 236 S HN 0.798 nan 8.310 nan 0.000 0.440 237 W N 2.204 123.540 121.300 0.059 0.000 2.335 237 W HA -0.102 4.556 4.660 -0.004 0.000 0.311 237 W C 1.696 178.219 176.519 0.006 0.000 1.213 237 W CA 1.140 58.522 57.345 0.062 0.000 1.274 237 W CB -0.552 29.018 29.460 0.184 0.000 1.148 237 W HN 0.216 nan 8.180 nan 0.000 0.498 238 I N 0.873 121.390 120.570 -0.089 0.000 2.142 238 I HA -0.357 3.803 4.170 -0.016 0.000 0.240 238 I C 2.472 178.332 176.117 -0.428 0.000 1.078 238 I CA 1.868 62.923 61.300 -0.409 0.000 1.343 238 I CB -0.661 37.270 38.000 -0.114 0.000 1.046 238 I HN -0.057 nan 8.210 nan 0.000 0.405 239 K N 0.373 120.636 120.400 -0.229 0.000 2.057 239 K HA -0.208 4.102 4.320 -0.016 0.000 0.207 239 K C 2.177 178.630 176.600 -0.244 0.000 1.049 239 K CA 1.435 57.594 56.287 -0.213 0.000 0.931 239 K CB -0.182 32.253 32.500 -0.109 0.000 0.714 239 K HN 0.409 nan 8.250 nan 0.000 0.440 240 Q N -0.140 119.533 119.800 -0.211 0.000 2.123 240 Q HA -0.081 4.249 4.340 -0.016 0.000 0.199 240 Q C 2.039 177.875 176.000 -0.274 0.000 0.966 240 Q CA 1.497 57.192 55.803 -0.180 0.000 0.845 240 Q CB -0.017 28.666 28.738 -0.092 0.000 0.907 240 Q HN 0.260 nan 8.270 nan 0.000 0.439 241 T N 1.305 115.578 114.554 -0.469 0.000 2.708 241 T HA -0.104 4.236 4.350 -0.016 0.000 0.266 241 T C 1.862 176.226 174.700 -0.559 0.000 1.037 241 T CA 0.964 62.734 62.100 -0.550 0.000 1.146 241 T CB -0.177 68.136 68.868 -0.925 0.000 0.865 241 T HN 0.197 nan 8.240 nan 0.000 0.435 242 I N 1.385 121.500 120.570 -0.757 0.000 2.226 242 I HA -0.190 3.970 4.170 -0.016 0.000 0.245 242 I C 2.841 178.763 176.117 -0.326 0.000 1.100 242 I CA 1.096 61.887 61.300 -0.848 0.000 1.374 242 I CB -0.435 37.002 38.000 -0.937 0.000 1.057 242 I HN 0.193 nan 8.210 nan 0.000 0.413 243 A N -0.739 121.935 122.820 -0.242 0.000 2.125 243 A HA -0.115 4.195 4.320 -0.016 0.000 0.219 243 A C 2.194 179.742 177.584 -0.059 0.000 1.156 243 A CA 1.748 53.717 52.037 -0.114 0.000 0.671 243 A CB -0.266 18.673 19.000 -0.101 0.000 0.794 243 A HN 0.383 nan 8.150 nan 0.000 0.459 244 S N -0.574 115.084 115.700 -0.069 0.000 2.701 244 S HA 0.225 4.686 4.470 -0.016 0.000 0.242 244 S C 0.213 174.830 174.600 0.030 0.000 1.025 244 S CA -0.608 57.580 58.200 -0.019 0.000 1.016 244 S CB 0.025 63.207 63.200 -0.030 0.000 0.977 244 S HN 0.581 nan 8.310 nan 0.000 0.546 245 N N 0.000 118.751 118.700 0.085 0.000 1.763 245 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 245 N CA 0.000 53.180 53.050 0.217 0.000 0.885 245 N CB 0.000 38.671 38.487 0.306 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667