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 2fi5_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLD 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 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 17 V N 4.145 124.078 119.914 0.031 0.000 2.427 17 V HA 0.699 4.819 4.120 0.000 0.000 0.286 17 V C 1.148 177.261 176.094 0.033 0.000 1.034 17 V CA 0.534 62.849 62.300 0.025 0.000 0.893 17 V CB 1.341 33.183 31.823 0.031 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.452 18 G N 3.465 112.279 108.800 0.022 0.000 2.153 18 G HA2 -0.157 3.804 3.960 0.000 0.000 0.252 18 G HA3 -0.157 3.804 3.960 0.000 0.000 0.252 18 G C 0.493 175.423 174.900 0.051 0.000 0.994 18 G CA 0.283 45.399 45.100 0.026 0.000 0.698 18 G HN 1.292 nan 8.290 nan 0.000 0.521 19 G N -0.685 108.140 108.800 0.042 0.000 2.641 19 G HA2 0.861 4.821 3.960 0.000 0.000 0.239 19 G HA3 0.861 4.821 3.960 0.000 0.000 0.239 19 G C -0.306 174.669 174.900 0.124 0.000 1.402 19 G CA -0.382 44.752 45.100 0.057 0.000 1.046 19 G HN 1.362 nan 8.290 nan 0.000 0.565 20 Y N -3.472 116.814 120.300 -0.023 0.000 2.615 20 Y HA 0.654 5.204 4.550 0.000 0.000 0.341 20 Y C -0.243 175.635 175.900 -0.038 0.000 1.089 20 Y CA -1.316 56.769 58.100 -0.025 0.000 1.049 20 Y CB 0.690 39.138 38.460 -0.021 0.000 1.296 20 Y HN 0.402 nan 8.280 nan 0.000 0.470 21 T N 1.864 116.463 114.554 0.076 0.000 2.784 21 T HA 0.062 4.412 4.350 0.000 0.000 0.291 21 T C 0.852 175.563 174.700 0.018 0.000 0.942 21 T CA -0.163 61.931 62.100 -0.009 0.000 1.161 21 T CB 0.095 68.988 68.868 0.041 0.000 0.885 21 T HN 0.905 nan 8.240 nan 0.000 0.534 22 c N 2.874 121.381 118.600 -0.156 0.000 2.413 22 c HA 0.300 4.870 4.570 0.000 0.000 0.276 22 c C 1.707 175.808 174.090 0.019 0.000 1.236 22 c CA 0.538 56.803 56.329 -0.106 0.000 1.735 22 c CB -1.624 40.760 42.510 -0.210 0.000 2.031 22 c HN 1.230 nan 8.230 nan 0.000 0.474 23 G N -1.003 107.794 108.800 -0.005 0.000 2.742 23 G HA2 0.432 4.393 3.960 0.000 0.000 0.686 23 G HA3 0.432 4.393 3.960 0.000 0.000 0.686 23 G C -0.495 174.407 174.900 0.002 0.000 1.220 23 G CA -0.467 44.644 45.100 0.018 0.000 0.783 23 G HN 1.098 nan 8.290 nan 0.000 0.646 24 A N 1.400 124.231 122.820 0.018 0.000 2.563 24 A HA 0.460 4.780 4.320 0.000 0.000 0.256 24 A C 1.386 178.978 177.584 0.015 0.000 1.056 24 A CA 1.376 53.429 52.037 0.025 0.000 0.775 24 A CB -0.765 18.255 19.000 0.033 0.000 0.973 24 A HN 2.190 nan 8.150 nan 0.000 0.516 25 N N 0.504 119.211 118.700 0.011 0.000 2.714 25 N HA -0.233 4.507 4.740 0.000 0.000 0.250 25 N C 0.779 176.273 175.510 -0.027 0.000 1.117 25 N CA 1.220 54.269 53.050 -0.003 0.000 0.719 25 N CB -1.659 36.838 38.487 0.016 0.000 1.081 25 N HN 0.966 nan 8.380 nan 0.000 0.557 26 T N -4.264 110.264 114.554 -0.043 0.000 3.113 26 T HA 0.170 4.520 4.350 0.000 0.000 0.256 26 T C 0.611 175.260 174.700 -0.084 0.000 1.131 26 T CA 0.513 62.592 62.100 -0.035 0.000 1.074 26 T CB 0.428 69.289 68.868 -0.011 0.000 0.944 26 T HN 0.073 nan 8.240 nan 0.000 0.516 27 V N 3.509 123.310 119.914 -0.188 0.000 2.320 27 V HA 0.287 4.407 4.120 0.000 0.000 0.257 27 V C -1.582 174.231 176.094 -0.469 0.000 0.996 27 V CA -1.679 60.362 62.300 -0.431 0.000 0.928 27 V CB 1.144 32.664 31.823 -0.505 0.000 1.169 27 V HN 0.168 nan 8.190 nan 0.000 0.475 28 P HA -0.176 nan 4.420 nan 0.000 0.223 28 P C 1.025 178.302 177.300 -0.038 0.000 1.144 28 P CA 1.432 64.482 63.100 -0.083 0.000 0.783 28 P CB 0.071 31.788 31.700 0.029 0.000 0.771 29 Y N -1.270 119.056 120.300 0.043 0.000 2.500 29 Y HA 0.370 4.920 4.550 0.000 0.000 0.270 29 Y C 1.230 177.166 175.900 0.061 0.000 1.134 29 Y CA -1.003 57.127 58.100 0.050 0.000 1.293 29 Y CB -1.276 37.209 38.460 0.042 0.000 1.063 29 Y HN -0.140 nan 8.280 nan 0.000 0.534 30 Q N 2.858 122.505 119.800 -0.255 0.000 2.296 30 Q HA 0.425 4.765 4.340 0.000 0.000 0.262 30 Q C -0.464 175.611 176.000 0.124 0.000 0.981 30 Q CA -0.444 55.315 55.803 -0.074 0.000 0.905 30 Q CB 1.160 29.740 28.738 -0.264 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.399 31 V N 0.903 120.934 119.914 0.194 0.000 3.046 31 V HA 0.854 4.974 4.120 0.000 0.000 0.316 31 V C -0.659 175.596 176.094 0.269 0.000 1.104 31 V CA -0.739 61.684 62.300 0.206 0.000 1.006 31 V CB 1.994 33.879 31.823 0.104 0.000 1.058 31 V HN 0.728 nan 8.190 nan 0.000 0.440 32 S N 2.165 117.928 115.700 0.106 0.000 2.472 32 S HA 0.714 5.185 4.470 0.000 0.000 0.303 32 S C -0.743 173.746 174.600 -0.185 0.000 1.099 32 S CA -0.764 57.438 58.200 0.004 0.000 1.077 32 S CB 0.784 63.822 63.200 -0.270 0.000 1.031 32 S HN 0.795 nan 8.310 nan 0.000 0.487 33 L N 5.176 126.162 121.223 -0.395 0.000 2.264 33 L HA 0.515 4.855 4.340 0.000 0.000 0.289 33 L C 0.609 177.132 176.870 -0.580 0.000 1.044 33 L CA -0.662 53.851 54.840 -0.545 0.000 0.807 33 L CB 0.968 42.502 42.059 -0.876 0.000 1.192 33 L HN 0.680 nan 8.230 nan 0.000 0.425 38 G N 1.186 109.853 108.800 -0.221 0.000 2.195 38 G HA2 -0.128 3.832 3.960 0.000 0.000 0.224 38 G HA3 -0.128 3.832 3.960 0.000 0.000 0.224 38 G C -0.266 174.690 174.900 0.095 0.000 0.990 38 G CA 0.609 45.682 45.100 -0.046 0.000 0.639 38 G HN 1.816 nan 8.290 nan 0.000 0.514 39 Y N -2.728 117.549 120.300 -0.039 0.000 2.765 39 Y HA 0.647 5.197 4.550 0.000 0.000 0.350 39 Y C -0.549 175.366 175.900 0.025 0.000 1.196 39 Y CA -1.222 56.862 58.100 -0.027 0.000 1.119 39 Y CB 0.044 38.486 38.460 -0.030 0.000 1.368 39 Y HN 0.488 nan 8.280 nan 0.000 0.463 40 H N 2.469 121.544 119.070 0.007 0.000 2.848 40 H HA 0.350 4.907 4.556 0.000 0.000 0.317 40 H C -0.023 175.351 175.328 0.077 0.000 1.046 40 H CA 0.538 56.525 56.048 -0.101 0.000 1.470 40 H CB 0.554 30.211 29.762 -0.175 0.000 1.483 40 H HN 0.655 nan 8.280 nan 0.000 0.548 41 F N 1.254 120.809 119.950 -0.657 0.000 2.831 41 F HA 0.442 4.969 4.527 0.000 0.000 0.334 41 F C -0.559 175.012 175.800 -0.383 0.000 1.071 41 F CA -0.645 57.139 58.000 -0.360 0.000 1.172 41 F CB 0.072 38.902 39.000 -0.283 0.000 1.054 41 F HN 0.466 nan 8.300 nan 0.000 0.572 42 c N 0.402 118.230 118.600 -1.287 0.000 3.306 42 c HA 0.776 5.346 4.570 0.000 0.000 0.335 42 c C 0.543 174.324 174.090 -0.515 0.000 1.382 42 c CA -0.498 55.386 56.329 -0.740 0.000 1.254 42 c CB 1.194 43.269 42.510 -0.727 0.000 1.555 42 c HN 0.688 nan 8.230 nan 0.000 0.463 43 G N -0.303 108.425 108.800 -0.120 0.000 2.705 43 G HA2 0.856 4.816 3.960 0.000 0.000 0.299 43 G HA3 0.856 4.816 3.960 0.000 0.000 0.299 43 G C -0.436 174.461 174.900 -0.005 0.000 1.315 43 G CA 0.093 45.242 45.100 0.081 0.000 1.045 43 G HN 1.455 nan 8.290 nan 0.000 0.517 44 G N -1.760 107.082 108.800 0.071 0.000 2.576 44 G HA2 0.515 4.475 3.960 0.000 0.000 0.290 44 G HA3 0.515 4.475 3.960 0.000 0.000 0.290 44 G C -1.407 173.570 174.900 0.128 0.000 1.442 44 G CA -0.310 44.829 45.100 0.064 0.000 0.792 44 G HN 0.844 nan 8.290 nan 0.000 0.491 45 S N -0.385 115.400 115.700 0.142 0.000 2.561 45 S HA 0.479 4.949 4.470 0.000 0.000 0.303 45 S C -0.643 174.061 174.600 0.174 0.000 1.110 45 S CA -0.485 57.837 58.200 0.204 0.000 1.034 45 S CB 1.608 64.922 63.200 0.190 0.000 1.010 45 S HN 0.729 nan 8.310 nan 0.000 0.482 46 L N 5.296 126.638 121.223 0.199 0.000 2.361 46 L HA 0.401 4.741 4.340 0.000 0.000 0.278 46 L C 0.701 177.658 176.870 0.146 0.000 1.113 46 L CA 0.304 55.242 54.840 0.164 0.000 0.849 46 L CB 0.075 42.229 42.059 0.158 0.000 1.155 46 L HN 0.813 nan 8.230 nan 0.000 0.452 47 I N 1.030 121.682 120.570 0.136 0.000 3.941 47 I HA 0.411 4.581 4.170 0.000 0.000 0.321 47 I C -0.134 176.042 176.117 0.098 0.000 1.284 47 I CA -0.167 61.191 61.300 0.097 0.000 1.226 47 I CB -0.076 37.971 38.000 0.077 0.000 1.045 47 I HN 0.700 nan 8.210 nan 0.000 0.420 48 N N -0.388 118.395 118.700 0.138 0.000 3.227 48 N HA 0.073 4.813 4.740 0.000 0.000 0.241 48 N C 0.390 175.981 175.510 0.135 0.000 1.480 48 N CA -0.091 53.038 53.050 0.131 0.000 0.886 48 N CB 0.692 39.261 38.487 0.136 0.000 1.406 48 N HN -0.084 nan 8.380 nan 0.000 0.514 49 S N -1.087 114.676 115.700 0.105 0.000 2.465 49 S HA -0.210 4.260 4.470 0.000 0.000 0.241 49 S C 0.680 175.308 174.600 0.047 0.000 1.000 49 S CA 1.365 59.608 58.200 0.072 0.000 0.964 49 S CB -0.515 62.717 63.200 0.054 0.000 0.763 49 S HN 0.662 nan 8.310 nan 0.000 0.512 50 Q N -1.291 118.553 119.800 0.074 0.000 2.164 50 Q HA 0.313 4.654 4.340 0.000 0.000 0.226 50 Q C -1.206 174.611 176.000 -0.304 0.000 0.813 50 Q CA -0.280 55.461 55.803 -0.103 0.000 0.978 50 Q CB 0.677 29.341 28.738 -0.123 0.000 1.149 50 Q HN 0.633 nan 8.270 nan 0.000 0.489 51 W N 0.200 121.503 121.300 0.006 0.000 2.915 51 W HA 0.584 5.244 4.660 0.000 0.000 0.337 51 W C -0.917 175.612 176.519 0.016 0.000 1.102 51 W CA -0.677 56.670 57.345 0.002 0.000 1.224 51 W CB 1.482 30.933 29.460 -0.014 0.000 1.416 51 W HN -0.359 nan 8.180 nan 0.000 0.503 52 V N 3.214 123.288 119.914 0.267 0.000 2.656 52 V HA 0.538 4.658 4.120 0.000 0.000 0.307 52 V C -0.660 175.545 176.094 0.186 0.000 1.051 52 V CA -1.128 61.277 62.300 0.175 0.000 0.893 52 V CB 1.912 33.790 31.823 0.091 0.000 0.999 52 V HN 0.285 nan 8.190 nan 0.000 0.426 53 V N 3.484 123.487 119.914 0.147 0.000 2.427 53 V HA 0.744 4.864 4.120 0.000 0.000 0.286 53 V C 0.199 176.348 176.094 0.091 0.000 1.034 53 V CA 0.222 62.600 62.300 0.130 0.000 0.893 53 V CB 1.600 33.495 31.823 0.120 0.000 0.982 53 V HN 0.978 nan 8.190 nan 0.000 0.452 54 S N 2.961 118.701 115.700 0.065 0.000 2.880 54 S HA 0.880 5.350 4.470 0.000 0.000 0.308 54 S C -0.577 174.003 174.600 -0.033 0.000 1.195 54 S CA 0.097 58.301 58.200 0.006 0.000 0.866 54 S CB 1.705 64.886 63.200 -0.031 0.000 1.254 54 S HN 1.094 nan 8.310 nan 0.000 0.571 55 A N 0.516 123.261 122.820 -0.125 0.000 2.293 55 A HA 0.763 5.083 4.320 0.000 0.000 0.302 55 A C 1.189 178.616 177.584 -0.262 0.000 1.119 55 A CA 0.157 52.069 52.037 -0.208 0.000 0.823 55 A CB 0.381 19.152 19.000 -0.382 0.000 1.097 55 A HN 1.353 nan 8.150 nan 0.000 0.491 56 A N 0.795 123.417 122.820 -0.329 0.000 1.933 56 A HA -0.147 4.173 4.320 0.000 0.000 0.218 56 A C 1.711 179.042 177.584 -0.422 0.000 1.175 56 A CA 1.754 53.485 52.037 -0.509 0.000 0.628 56 A CB -0.986 17.314 19.000 -1.166 0.000 0.814 56 A HN 1.066 nan 8.150 nan 0.000 0.444 57 H N -2.244 116.650 119.070 -0.294 0.000 2.563 57 H HA 0.022 4.578 4.556 0.000 0.000 0.272 57 H C 1.162 176.539 175.328 0.081 0.000 1.005 57 H CA 1.096 57.126 56.048 -0.030 0.000 1.171 57 H CB -0.675 29.137 29.762 0.083 0.000 1.351 57 H HN 0.391 nan 8.280 nan 0.000 0.602 58 c N 1.095 119.575 118.600 -0.200 0.000 2.673 58 c HA 0.090 4.660 4.570 0.000 0.000 0.274 58 c C 0.729 174.925 174.090 0.178 0.000 1.276 58 c CA -0.672 55.675 56.329 0.029 0.000 1.701 58 c CB -2.311 40.130 42.510 -0.115 0.000 1.836 58 c HN 0.528 nan 8.230 nan 0.000 0.596 59 Y N 2.749 123.056 120.300 0.012 0.000 2.526 59 Y HA 0.338 4.888 4.550 0.000 0.000 0.330 59 Y C 0.301 176.192 175.900 -0.015 0.000 1.156 59 Y CA 0.907 59.016 58.100 0.015 0.000 1.419 59 Y CB 0.045 38.502 38.460 -0.004 0.000 1.250 59 Y HN 0.226 nan 8.280 nan 0.000 0.540 60 K N 3.590 123.522 120.400 -0.780 0.000 2.569 60 K HA 0.297 4.617 4.320 0.000 0.000 0.259 60 K C -1.204 174.983 176.600 -0.689 0.000 0.932 60 K CA -0.626 55.289 56.287 -0.619 0.000 0.833 60 K CB 1.155 33.254 32.500 -0.669 0.000 1.340 60 K HN 0.706 nan 8.250 nan 0.000 0.429 61 S N 1.174 116.590 115.700 -0.473 0.000 2.576 61 S HA 0.492 4.962 4.470 0.000 0.000 0.276 61 S C 0.923 175.378 174.600 -0.241 0.000 1.339 61 S CA 0.480 58.495 58.200 -0.310 0.000 1.039 61 S CB 1.171 64.286 63.200 -0.141 0.000 0.902 61 S HN 1.143 nan 8.310 nan 0.000 0.516 62 G N 1.448 110.142 108.800 -0.177 0.000 2.147 62 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 62 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 62 G C -0.024 174.790 174.900 -0.143 0.000 1.005 62 G CA -0.025 44.990 45.100 -0.142 0.000 0.713 62 G HN 0.837 nan 8.290 nan 0.000 0.515 63 I N 0.471 120.955 120.570 -0.143 0.000 2.618 63 I HA 0.165 4.335 4.170 0.000 0.000 0.284 63 I C 0.807 176.868 176.117 -0.093 0.000 1.146 63 I CA 0.537 61.787 61.300 -0.084 0.000 1.425 63 I CB 1.096 39.065 38.000 -0.052 0.000 1.383 63 I HN 0.306 nan 8.210 nan 0.000 0.562 64 Q N 6.039 125.775 119.800 -0.106 0.000 2.325 64 Q HA 0.427 4.767 4.340 0.000 0.000 0.270 64 Q C -1.512 174.392 176.000 -0.160 0.000 1.020 64 Q CA -0.725 54.998 55.803 -0.134 0.000 0.785 64 Q CB 2.006 30.638 28.738 -0.177 0.000 1.259 64 Q HN 0.483 nan 8.270 nan 0.000 0.452 65 V N 4.873 124.716 119.914 -0.118 0.000 2.461 65 V HA 0.384 4.504 4.120 0.000 0.000 0.275 65 V C -0.033 176.011 176.094 -0.083 0.000 1.047 65 V CA -0.285 61.953 62.300 -0.102 0.000 0.955 65 V CB 1.125 32.914 31.823 -0.057 0.000 0.988 65 V HN 0.709 nan 8.190 nan 0.000 0.471 66 R N 5.093 125.526 120.500 -0.112 0.000 2.288 66 R HA 0.616 4.956 4.340 0.000 0.000 0.326 66 R C -1.163 175.177 176.300 0.066 0.000 0.959 66 R CA -0.557 55.518 56.100 -0.041 0.000 0.834 66 R CB 1.143 31.277 30.300 -0.277 0.000 1.157 66 R HN 0.509 nan 8.270 nan 0.000 0.470 70 E N 0.425 120.723 120.200 0.164 0.000 2.301 70 E HA 0.413 4.763 4.350 0.000 0.000 0.275 70 E C 0.026 176.814 176.600 0.314 0.000 1.030 70 E CA -0.201 56.308 56.400 0.181 0.000 0.852 70 E CB 2.590 32.319 29.700 0.048 0.000 1.060 70 E HN 0.201 nan 8.360 nan 0.000 0.401 71 D N 0.756 121.307 120.400 0.251 0.000 3.106 71 D HA -0.065 4.575 4.640 0.000 0.000 0.216 71 D C -0.111 176.383 176.300 0.324 0.000 1.540 71 D CA -0.124 54.052 54.000 0.294 0.000 1.389 71 D CB 0.194 41.082 40.800 0.147 0.000 1.080 71 D HN 0.235 nan 8.370 nan 0.000 0.270 72 N N 1.342 120.138 118.700 0.160 0.000 2.399 72 N HA 0.064 4.804 4.740 0.000 0.000 0.259 72 N C 1.303 176.812 175.510 -0.002 0.000 1.160 72 N CA -0.026 53.087 53.050 0.103 0.000 0.946 72 N CB 0.385 38.912 38.487 0.067 0.000 1.156 72 N HN 0.455 nan 8.380 nan 0.000 0.489 73 I N 0.485 120.966 120.570 -0.149 0.000 2.756 73 I HA -0.040 4.130 4.170 0.000 0.000 0.262 73 I C 0.685 176.704 176.117 -0.164 0.000 1.225 73 I CA 0.753 61.848 61.300 -0.341 0.000 1.472 73 I CB -0.085 37.444 38.000 -0.785 0.000 1.094 73 I HN 0.215 nan 8.210 nan 0.000 0.454 74 N N 0.999 119.654 118.700 -0.075 0.000 2.299 74 N HA 0.209 4.949 4.740 0.000 0.000 0.187 74 N C -0.094 175.418 175.510 0.004 0.000 1.099 74 N CA 0.363 53.397 53.050 -0.028 0.000 0.867 74 N CB 1.489 39.972 38.487 -0.007 0.000 0.974 74 N HN 0.223 nan 8.380 nan 0.000 0.477 75 V N 1.054 120.975 119.914 0.012 0.000 2.709 75 V HA 0.280 4.400 4.120 0.000 0.000 0.308 75 V C -0.003 176.109 176.094 0.031 0.000 1.062 75 V CA -0.915 61.400 62.300 0.024 0.000 0.901 75 V CB 2.879 34.715 31.823 0.022 0.000 1.003 75 V HN -0.292 nan 8.190 nan 0.000 0.425 76 V N 3.836 123.764 119.914 0.024 0.000 2.415 76 V HA 0.160 4.280 4.120 0.000 0.000 0.267 76 V C 1.007 177.095 176.094 -0.009 0.000 1.042 76 V CA 0.363 62.663 62.300 -0.000 0.000 1.000 76 V CB 0.551 32.357 31.823 -0.029 0.000 1.015 76 V HN 1.027 nan 8.190 nan 0.000 0.478 77 E N 3.459 123.655 120.200 -0.008 0.000 2.460 77 E HA 0.269 4.619 4.350 0.000 0.000 0.200 77 E C 1.618 178.207 176.600 -0.017 0.000 1.011 77 E CA 0.619 57.017 56.400 -0.003 0.000 0.912 77 E CB 0.755 30.465 29.700 0.017 0.000 0.953 77 E HN 1.034 nan 8.360 nan 0.000 0.494 78 G N 1.533 110.308 108.800 -0.041 0.000 2.231 78 G HA2 -0.188 3.772 3.960 0.000 0.000 0.206 78 G HA3 -0.188 3.772 3.960 0.000 0.000 0.206 78 G C 0.619 175.490 174.900 -0.049 0.000 0.996 78 G CA -0.095 44.976 45.100 -0.048 0.000 0.645 78 G HN 0.159 nan 8.290 nan 0.000 0.498 79 N N 0.880 119.558 118.700 -0.036 0.000 2.200 79 N HA 0.199 4.939 4.740 0.000 0.000 0.224 79 N C -0.052 175.441 175.510 -0.027 0.000 1.179 79 N CA 0.145 53.181 53.050 -0.023 0.000 0.877 79 N CB 0.814 39.303 38.487 0.003 0.000 1.072 79 N HN 0.542 nan 8.380 nan 0.000 0.519 80 E N 0.973 121.129 120.200 -0.074 0.000 2.373 80 E HA 0.231 4.582 4.350 0.000 0.000 0.263 80 E C -0.191 176.322 176.600 -0.146 0.000 1.073 80 E CA 0.216 56.563 56.400 -0.087 0.000 0.894 80 E CB 1.020 30.602 29.700 -0.197 0.000 1.008 80 E HN 0.022 nan 8.360 nan 0.000 0.420 81 Q N 1.851 121.647 119.800 -0.007 0.000 2.275 81 Q HA 0.331 4.671 4.340 0.000 0.000 0.266 81 Q C -1.153 175.005 176.000 0.263 0.000 1.002 81 Q CA -0.195 55.622 55.803 0.023 0.000 0.761 81 Q CB 1.387 30.148 28.738 0.038 0.000 1.255 81 Q HN 0.514 nan 8.270 nan 0.000 0.446 82 F N 4.361 124.290 119.950 -0.035 0.000 2.361 82 F HA 0.530 5.057 4.527 0.000 0.000 0.364 82 F C 0.115 175.888 175.800 -0.045 0.000 1.120 82 F CA -0.880 57.093 58.000 -0.044 0.000 1.102 82 F CB 0.950 39.923 39.000 -0.045 0.000 1.183 82 F HN 0.284 nan 8.300 nan 0.000 0.476 83 I N 2.450 123.090 120.570 0.116 0.000 2.499 83 I HA 0.193 4.363 4.170 0.000 0.000 0.288 83 I C -0.222 175.882 176.117 -0.021 0.000 1.048 83 I CA -0.561 60.758 61.300 0.032 0.000 1.062 83 I CB 2.118 40.121 38.000 0.006 0.000 1.238 83 I HN 0.392 nan 8.210 nan 0.000 0.426 84 S N 3.657 119.337 115.700 -0.033 0.000 2.585 84 S HA 0.435 4.905 4.470 0.000 0.000 0.273 84 S C 0.349 174.899 174.600 -0.083 0.000 1.339 84 S CA -0.640 57.524 58.200 -0.060 0.000 1.028 84 S CB 1.165 64.333 63.200 -0.053 0.000 0.906 84 S HN 0.693 nan 8.310 nan 0.000 0.528 85 A N 1.844 124.608 122.820 -0.093 0.000 2.409 85 A HA 0.405 4.725 4.320 0.000 0.000 0.262 85 A C 1.169 178.689 177.584 -0.108 0.000 1.113 85 A CA -0.330 51.639 52.037 -0.112 0.000 0.790 85 A CB 0.104 19.046 19.000 -0.097 0.000 1.046 85 A HN 0.891 nan 8.150 nan 0.000 0.496 86 S N 1.604 117.219 115.700 -0.141 0.000 2.492 86 S HA 0.236 4.706 4.470 0.000 0.000 0.218 86 S C 0.481 175.026 174.600 -0.092 0.000 1.016 86 S CA 0.243 58.374 58.200 -0.115 0.000 0.916 86 S CB 0.009 63.126 63.200 -0.138 0.000 0.791 86 S HN 0.682 nan 8.310 nan 0.000 0.513 87 K N 0.342 120.674 120.400 -0.114 0.000 2.546 87 K HA 0.557 4.877 4.320 0.000 0.000 0.264 87 K C -1.699 174.914 176.600 0.021 0.000 0.937 87 K CA -0.398 55.871 56.287 -0.030 0.000 0.833 87 K CB 2.300 34.786 32.500 -0.024 0.000 1.378 87 K HN -0.039 nan 8.250 nan 0.000 0.432 88 S N 2.208 117.989 115.700 0.135 0.000 2.652 88 S HA 0.403 4.873 4.470 0.000 0.000 0.252 88 S C -0.606 174.157 174.600 0.270 0.000 1.219 88 S CA -0.629 57.703 58.200 0.220 0.000 1.151 88 S CB 0.141 63.499 63.200 0.264 0.000 1.080 88 S HN 0.397 nan 8.310 nan 0.000 0.481 89 I N 3.099 123.822 120.570 0.256 0.000 2.287 89 I HA 0.281 4.451 4.170 0.000 0.000 0.290 89 I C -0.070 176.205 176.117 0.262 0.000 1.069 89 I CA -0.642 60.797 61.300 0.232 0.000 1.237 89 I CB 0.863 38.994 38.000 0.219 0.000 1.418 89 I HN 0.211 nan 8.210 nan 0.000 0.481 90 V N 5.714 125.731 119.914 0.172 0.000 2.686 90 V HA 0.028 4.149 4.120 0.000 0.000 0.295 90 V C 0.810 177.018 176.094 0.191 0.000 1.055 90 V CA -0.474 61.901 62.300 0.125 0.000 1.050 90 V CB 0.803 32.617 31.823 -0.014 0.000 0.984 90 V HN 0.603 nan 8.190 nan 0.000 0.482 91 H N 8.099 127.191 119.070 0.038 0.000 3.094 91 H HA 0.008 4.564 4.556 0.000 0.000 0.320 91 H C -1.370 173.949 175.328 -0.015 0.000 1.000 91 H CA -0.955 54.996 56.048 -0.161 0.000 1.413 91 H CB 1.495 30.964 29.762 -0.488 0.000 1.405 91 H HN 0.431 nan 8.280 nan 0.000 0.586 92 P HA -0.095 nan 4.420 nan 0.000 0.221 92 P C 0.617 177.968 177.300 0.085 0.000 1.145 92 P CA 0.875 63.955 63.100 -0.034 0.000 0.795 92 P CB 0.424 32.076 31.700 -0.080 0.000 0.775 93 S N -1.918 113.957 115.700 0.292 0.000 2.568 93 S HA 0.093 4.564 4.470 0.000 0.000 0.232 93 S C 0.267 174.970 174.600 0.172 0.000 0.975 93 S CA -0.657 57.679 58.200 0.226 0.000 0.949 93 S CB -0.821 62.510 63.200 0.219 0.000 0.829 93 S HN 0.208 nan 8.310 nan 0.000 0.479 94 Y N 3.448 123.799 120.300 0.085 0.000 2.620 94 Y HA 0.147 4.698 4.550 0.000 0.000 0.330 94 Y C 0.225 176.122 175.900 -0.007 0.000 1.186 94 Y CA 0.123 58.228 58.100 0.009 0.000 1.467 94 Y CB 0.324 38.795 38.460 0.018 0.000 1.262 94 Y HN 0.067 nan 8.280 nan 0.000 0.550 95 N N 3.839 122.129 118.700 -0.683 0.000 2.479 95 N HA 0.046 4.786 4.740 0.000 0.000 0.261 95 N C 0.166 175.109 175.510 -0.945 0.000 0.979 95 N CA 0.143 52.818 53.050 -0.626 0.000 0.930 95 N CB 1.560 39.866 38.487 -0.302 0.000 1.172 95 N HN 0.827 nan 8.380 nan 0.000 0.499 96 S N 2.481 117.658 115.700 -0.872 0.000 2.507 96 S HA -0.092 4.378 4.470 0.000 0.000 0.235 96 S C 1.321 175.745 174.600 -0.293 0.000 0.988 96 S CA 0.490 58.368 58.200 -0.536 0.000 0.944 96 S CB 0.023 63.098 63.200 -0.208 0.000 0.762 96 S HN 0.655 nan 8.310 nan 0.000 0.526 97 N N 1.995 120.526 118.700 -0.282 0.000 2.258 97 N HA -0.090 4.650 4.740 0.000 0.000 0.183 97 N C 1.803 177.159 175.510 -0.257 0.000 1.029 97 N CA 2.026 54.944 53.050 -0.220 0.000 0.857 97 N CB -0.333 38.052 38.487 -0.170 0.000 1.008 97 N HN 0.660 nan 8.380 nan 0.000 0.433 98 T N -1.110 113.291 114.554 -0.255 0.000 3.067 98 T HA 0.198 4.549 4.350 0.000 0.000 0.257 98 T C 1.338 175.862 174.700 -0.294 0.000 1.105 98 T CA 0.376 62.326 62.100 -0.250 0.000 1.104 98 T CB -0.013 68.756 68.868 -0.164 0.000 0.925 98 T HN 0.327 nan 8.240 nan 0.000 0.498 99 L N -0.570 120.490 121.223 -0.271 0.000 4.759 99 L HA -0.160 4.180 4.340 0.000 0.000 0.419 99 L C 0.144 177.035 176.870 0.034 0.000 1.093 99 L CA 0.169 54.932 54.840 -0.129 0.000 1.037 99 L CB -2.682 39.181 42.059 -0.327 0.000 2.095 99 L HN 0.363 nan 8.230 nan 0.000 0.739 100 N N 2.090 120.771 118.700 -0.032 0.000 2.518 100 N HA 0.162 4.902 4.740 0.000 0.000 0.266 100 N C 0.728 176.287 175.510 0.082 0.000 1.196 100 N CA 0.633 53.703 53.050 0.033 0.000 0.947 100 N CB 0.315 38.794 38.487 -0.015 0.000 1.098 100 N HN 0.246 nan 8.380 nan 0.000 0.450 101 N N 1.034 119.777 118.700 0.072 0.000 2.756 101 N HA -0.216 4.524 4.740 0.000 0.000 0.248 101 N C -1.302 174.201 175.510 -0.012 0.000 1.062 101 N CA 0.429 53.426 53.050 -0.087 0.000 0.696 101 N CB -1.108 37.217 38.487 -0.269 0.000 0.946 101 N HN 0.646 nan 8.380 nan 0.000 0.548 102 D N 1.344 121.782 120.400 0.062 0.000 2.608 102 D HA 0.383 5.023 4.640 0.000 0.000 0.224 102 D C 0.060 176.280 176.300 -0.133 0.000 1.123 102 D CA 0.078 54.100 54.000 0.037 0.000 1.030 102 D CB -0.234 40.692 40.800 0.211 0.000 1.093 102 D HN 0.510 nan 8.370 nan 0.000 0.497 103 I N 1.545 121.974 120.570 -0.236 0.000 2.722 103 I HA 0.447 4.617 4.170 0.000 0.000 0.295 103 I C -1.767 174.328 176.117 -0.038 0.000 1.161 103 I CA -0.967 60.225 61.300 -0.181 0.000 1.032 103 I CB 1.856 39.635 38.000 -0.368 0.000 1.244 103 I HN 0.093 nan 8.210 nan 0.000 0.421 104 M N 7.716 127.356 119.600 0.066 0.000 2.433 104 M HA 0.540 5.020 4.480 0.000 0.000 0.290 104 M C -2.273 174.156 176.300 0.215 0.000 1.173 104 M CA -0.623 54.775 55.300 0.164 0.000 0.905 104 M CB 2.240 34.891 32.600 0.085 0.000 1.692 104 M HN 0.501 nan 8.290 nan 0.000 0.462 105 L N 5.412 126.799 121.223 0.274 0.000 2.322 105 L HA 0.617 4.957 4.340 0.000 0.000 0.281 105 L C -1.056 176.026 176.870 0.354 0.000 1.014 105 L CA -0.659 54.358 54.840 0.296 0.000 0.815 105 L CB 1.886 44.056 42.059 0.185 0.000 1.247 105 L HN 0.680 nan 8.230 nan 0.000 0.421 106 I N 3.370 124.121 120.570 0.302 0.000 2.406 106 I HA 0.335 4.505 4.170 0.000 0.000 0.290 106 I C -0.162 175.861 176.117 -0.157 0.000 0.999 106 I CA -0.588 60.769 61.300 0.095 0.000 1.124 106 I CB 2.006 40.023 38.000 0.028 0.000 1.289 106 I HN 0.534 nan 8.210 nan 0.000 0.441 107 K N 6.842 126.895 120.400 -0.579 0.000 2.172 107 K HA 0.558 4.878 4.320 0.000 0.000 0.276 107 K C -0.963 175.300 176.600 -0.561 0.000 1.013 107 K CA -0.589 54.996 56.287 -1.170 0.000 0.913 107 K CB 1.082 32.703 32.500 -1.465 0.000 1.055 107 K HN 0.552 nan 8.250 nan 0.000 0.461 108 L N 4.789 125.720 121.223 -0.487 0.000 2.326 108 L HA 0.172 4.512 4.340 0.000 0.000 0.278 108 L C 1.501 178.236 176.870 -0.224 0.000 1.092 108 L CA -0.211 54.474 54.840 -0.258 0.000 0.810 108 L CB 1.146 43.101 42.059 -0.173 0.000 1.153 108 L HN 0.809 nan 8.230 nan 0.000 0.439 109 K N 1.546 121.856 120.400 -0.150 0.000 2.152 109 K HA -0.121 4.199 4.320 0.000 0.000 0.206 109 K C 0.473 177.019 176.600 -0.089 0.000 1.048 109 K CA 1.198 57.418 56.287 -0.112 0.000 0.933 109 K CB 0.244 32.698 32.500 -0.077 0.000 0.721 109 K HN 0.755 nan 8.250 nan 0.000 0.447 110 S N -1.238 114.416 115.700 -0.078 0.000 2.549 110 S HA 0.654 5.125 4.470 0.000 0.000 0.280 110 S C -0.775 173.793 174.600 -0.054 0.000 1.109 110 S CA -0.958 57.210 58.200 -0.054 0.000 0.905 110 S CB 1.951 65.132 63.200 -0.033 0.000 1.081 110 S HN 0.205 nan 8.310 nan 0.000 0.477 111 A N 1.666 124.464 122.820 -0.038 0.000 2.520 111 A HA 0.621 4.941 4.320 0.000 0.000 0.245 111 A C 0.801 178.379 177.584 -0.009 0.000 1.072 111 A CA 0.002 52.025 52.037 -0.023 0.000 0.761 111 A CB -0.681 18.316 19.000 -0.005 0.000 1.004 111 A HN 1.660 nan 8.150 nan 0.000 0.499 112 A N 2.628 125.448 122.820 -0.001 0.000 2.425 112 A HA 0.489 4.809 4.320 0.000 0.000 0.249 112 A C 0.832 178.426 177.584 0.018 0.000 1.084 112 A CA 0.319 52.363 52.037 0.013 0.000 0.781 112 A CB 0.110 19.126 19.000 0.026 0.000 1.019 112 A HN 1.367 nan 8.150 nan 0.000 0.490 113 S N 2.226 117.935 115.700 0.016 0.000 2.422 113 S HA 0.407 4.877 4.470 0.000 0.000 0.283 113 S C -0.145 174.469 174.600 0.024 0.000 1.163 113 S CA -0.508 57.701 58.200 0.015 0.000 1.054 113 S CB -0.794 62.410 63.200 0.007 0.000 0.967 113 S HN 0.477 nan 8.310 nan 0.000 0.499 114 L N 5.677 126.917 121.223 0.028 0.000 2.331 114 L HA 0.498 4.838 4.340 0.000 0.000 0.278 114 L C 0.039 176.927 176.870 0.030 0.000 1.106 114 L CA -0.442 54.420 54.840 0.035 0.000 0.824 114 L CB 0.664 42.748 42.059 0.041 0.000 1.142 114 L HN 0.746 nan 8.230 nan 0.000 0.443 115 D N -0.545 119.875 120.400 0.033 0.000 2.921 115 D HA 0.185 4.825 4.640 0.000 0.000 0.329 115 D C 0.624 176.944 176.300 0.033 0.000 1.293 115 D CA -0.134 53.882 54.000 0.027 0.000 0.964 115 D CB 0.573 41.386 40.800 0.020 0.000 1.435 115 D HN 0.282 nan 8.370 nan 0.000 0.548 116 S N -0.886 114.830 115.700 0.028 0.000 2.423 116 S HA -0.130 4.340 4.470 0.000 0.000 0.231 116 S C 1.430 176.049 174.600 0.032 0.000 1.014 116 S CA 0.599 58.818 58.200 0.031 0.000 0.965 116 S CB -0.472 62.743 63.200 0.024 0.000 0.785 116 S HN 0.456 nan 8.310 nan 0.000 0.495 117 R N 0.238 120.755 120.500 0.028 0.000 2.280 117 R HA 0.315 4.656 4.340 0.000 0.000 0.195 117 R C -0.594 175.727 176.300 0.035 0.000 0.935 117 R CA 0.221 56.337 56.100 0.027 0.000 1.033 117 R CB 0.375 30.690 30.300 0.025 0.000 0.964 117 R HN 0.277 nan 8.270 nan 0.000 0.489 118 V N 1.087 121.027 119.914 0.043 0.000 2.419 118 V HA 0.614 4.734 4.120 0.000 0.000 0.287 118 V C -0.695 175.441 176.094 0.069 0.000 1.017 118 V CA -0.777 61.557 62.300 0.057 0.000 0.844 118 V CB 1.368 33.222 31.823 0.052 0.000 1.011 118 V HN 0.197 nan 8.190 nan 0.000 0.429 119 A N 3.423 126.301 122.820 0.097 0.000 2.556 119 A HA 0.952 5.272 4.320 0.000 0.000 0.294 119 A C -0.124 177.556 177.584 0.159 0.000 1.091 119 A CA -0.388 51.718 52.037 0.114 0.000 0.704 119 A CB 2.054 21.122 19.000 0.114 0.000 1.300 119 A HN 0.953 nan 8.150 nan 0.000 0.406 120 S N 0.053 115.828 115.700 0.125 0.000 2.632 120 S HA 0.686 5.156 4.470 0.000 0.000 0.271 120 S C -0.278 174.368 174.600 0.076 0.000 1.260 120 S CA -0.344 57.926 58.200 0.117 0.000 1.010 120 S CB 1.052 64.301 63.200 0.081 0.000 0.965 120 S HN 1.260 nan 8.310 nan 0.000 0.534 121 I N 1.355 121.924 120.570 -0.002 0.000 2.441 121 I HA 0.452 4.622 4.170 0.000 0.000 0.295 121 I C -0.096 175.955 176.117 -0.109 0.000 0.994 121 I CA -0.180 61.008 61.300 -0.186 0.000 1.144 121 I CB 1.778 39.424 38.000 -0.590 0.000 1.314 121 I HN 0.785 nan 8.210 nan 0.000 0.445 122 S N 6.699 122.339 115.700 -0.101 0.000 2.572 122 S HA 0.422 4.892 4.470 0.000 0.000 0.279 122 S C -0.018 174.547 174.600 -0.057 0.000 1.341 122 S CA -0.471 57.694 58.200 -0.058 0.000 1.043 122 S CB 0.313 63.485 63.200 -0.047 0.000 0.887 122 S HN 0.485 nan 8.310 nan 0.000 0.516 123 L N 4.288 125.494 121.223 -0.027 0.000 2.418 123 L HA 0.371 4.711 4.340 0.000 0.000 0.265 123 L C -1.746 175.117 176.870 -0.012 0.000 1.143 123 L CA -1.963 52.873 54.840 -0.008 0.000 0.809 123 L CB 0.320 42.385 42.059 0.011 0.000 1.124 123 L HN 0.402 nan 8.230 nan 0.000 0.456 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -0.690 176.605 177.300 -0.007 0.000 1.231 124 P CA -0.346 62.746 63.100 -0.013 0.000 0.790 124 P CB 0.987 32.678 31.700 -0.015 0.000 0.951 128 c N 2.101 120.665 118.600 -0.059 0.000 2.657 128 c HA 0.766 5.336 4.570 0.000 0.000 0.404 128 c C 1.442 175.463 174.090 -0.115 0.000 1.291 128 c CA 0.305 56.578 56.329 -0.094 0.000 2.218 128 c CB -0.303 42.152 42.510 -0.091 0.000 2.687 128 c HN 1.109 nan 8.230 nan 0.000 0.634 129 A N 2.772 125.488 122.820 -0.173 0.000 2.327 129 A HA 0.600 4.921 4.320 0.000 0.000 0.283 129 A C 0.495 177.979 177.584 -0.167 0.000 1.127 129 A CA -0.180 51.756 52.037 -0.168 0.000 0.810 129 A CB 0.342 19.220 19.000 -0.204 0.000 1.066 129 A HN 1.090 nan 8.150 nan 0.000 0.492 133 G N 0.651 109.420 108.800 -0.052 0.000 2.234 133 G HA2 -0.096 3.865 3.960 0.000 0.000 0.235 133 G HA3 -0.096 3.865 3.960 0.000 0.000 0.235 133 G C 0.520 175.391 174.900 -0.048 0.000 0.997 133 G CA 0.559 45.631 45.100 -0.046 0.000 0.623 133 G HN 1.734 nan 8.290 nan 0.000 0.514 134 T N 3.262 117.780 114.554 -0.060 0.000 2.867 134 T HA 0.403 4.753 4.350 0.000 0.000 0.297 134 T C 0.339 175.007 174.700 -0.054 0.000 0.989 134 T CA 0.231 62.296 62.100 -0.058 0.000 1.159 134 T CB 1.179 69.999 68.868 -0.080 0.000 0.928 134 T HN 0.263 nan 8.240 nan 0.000 0.538 135 Q N 1.837 121.618 119.800 -0.031 0.000 2.304 135 Q HA 0.327 4.667 4.340 0.000 0.000 0.260 135 Q C -0.381 175.611 176.000 -0.013 0.000 0.965 135 Q CA -0.025 55.770 55.803 -0.013 0.000 0.898 135 Q CB 0.912 29.659 28.738 0.014 0.000 1.196 135 Q HN 0.756 nan 8.270 nan 0.000 0.402 136 c N 1.980 120.574 118.600 -0.009 0.000 3.044 136 c HA 0.624 5.194 4.570 0.000 0.000 0.315 136 c C -0.558 173.546 174.090 0.023 0.000 1.320 136 c CA -0.929 55.395 56.329 -0.007 0.000 1.582 136 c CB 1.428 43.914 42.510 -0.039 0.000 2.039 136 c HN 0.755 nan 8.230 nan 0.000 0.466 137 L N 2.177 123.420 121.223 0.033 0.000 2.305 137 L HA 0.711 5.051 4.340 0.000 0.000 0.284 137 L C -0.839 176.048 176.870 0.028 0.000 1.013 137 L CA -0.008 54.864 54.840 0.054 0.000 0.819 137 L CB 0.315 42.428 42.059 0.090 0.000 1.227 137 L HN 0.571 nan 8.230 nan 0.000 0.417 138 I N 4.341 124.910 120.570 -0.001 0.000 2.441 138 I HA 0.625 4.795 4.170 0.000 0.000 0.295 138 I C -0.199 175.884 176.117 -0.056 0.000 0.994 138 I CA -0.339 60.951 61.300 -0.017 0.000 1.144 138 I CB 1.909 39.898 38.000 -0.018 0.000 1.314 138 I HN 0.751 nan 8.210 nan 0.000 0.445 139 S N 3.395 119.055 115.700 -0.067 0.000 2.618 139 S HA 1.012 5.482 4.470 0.000 0.000 0.277 139 S C -0.523 173.963 174.600 -0.190 0.000 1.138 139 S CA -0.707 57.382 58.200 -0.185 0.000 0.844 139 S CB 2.532 65.573 63.200 -0.265 0.000 1.127 139 S HN 1.121 nan 8.310 nan 0.000 0.474 140 G N -0.432 108.162 108.800 -0.343 0.000 2.316 140 G HA2 0.369 4.329 3.960 0.000 0.000 0.296 140 G HA3 0.369 4.329 3.960 0.000 0.000 0.296 140 G C -1.470 173.206 174.900 -0.374 0.000 1.399 140 G CA -0.816 44.106 45.100 -0.297 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.565 141 W N 1.329 122.590 121.300 -0.066 0.000 3.015 141 W HA 0.414 5.074 4.660 0.000 0.000 0.429 141 W C 1.013 177.542 176.519 0.016 0.000 0.976 141 W CA -0.126 57.130 57.345 -0.148 0.000 2.086 141 W CB 0.847 30.002 29.460 -0.508 0.000 1.125 141 W HN 0.808 nan 8.180 nan 0.000 0.721 142 G N 1.097 110.057 108.800 0.267 0.000 2.621 142 G HA2 -0.052 3.908 3.960 0.000 0.000 0.271 142 G HA3 -0.052 3.908 3.960 0.000 0.000 0.271 142 G C 0.032 175.100 174.900 0.280 0.000 1.236 142 G CA -0.456 44.842 45.100 0.329 0.000 0.958 142 G HN -0.051 nan 8.290 nan 0.000 0.512 143 N N -0.639 118.214 118.700 0.255 0.000 2.356 143 N HA -0.020 4.720 4.740 0.000 0.000 0.252 143 N C 1.510 177.006 175.510 -0.024 0.000 1.241 143 N CA 0.772 53.798 53.050 -0.041 0.000 0.861 143 N CB 0.931 39.374 38.487 -0.072 0.000 1.075 143 N HN 0.477 nan 8.380 nan 0.000 0.461 144 T N -0.414 114.093 114.554 -0.078 0.000 3.069 144 T HA 0.227 4.577 4.350 0.000 0.000 0.252 144 T C 0.272 174.947 174.700 -0.041 0.000 1.053 144 T CA 0.167 62.245 62.100 -0.037 0.000 0.964 144 T CB 0.060 68.910 68.868 -0.028 0.000 1.005 144 T HN 0.341 nan 8.240 nan 0.000 0.532 145 K N 0.827 121.187 120.400 -0.066 0.000 2.270 145 K HA 0.509 4.829 4.320 0.000 0.000 0.255 145 K C 0.741 177.326 176.600 -0.025 0.000 0.936 145 K CA -0.465 55.794 56.287 -0.047 0.000 0.809 145 K CB 1.987 34.447 32.500 -0.066 0.000 1.131 145 K HN -0.037 nan 8.250 nan 0.000 0.427 146 S N 1.247 116.943 115.700 -0.006 0.000 2.387 146 S HA -0.056 4.414 4.470 0.000 0.000 0.226 146 S C 0.633 175.237 174.600 0.007 0.000 1.026 146 S CA 0.954 59.159 58.200 0.009 0.000 0.972 146 S CB 0.165 63.374 63.200 0.015 0.000 0.814 146 S HN 0.505 nan 8.310 nan 0.000 0.477 147 S N -0.217 115.482 115.700 -0.002 0.000 2.756 147 S HA 0.636 5.106 4.470 0.000 0.000 0.303 147 S C -0.195 174.397 174.600 -0.013 0.000 1.135 147 S CA 0.186 58.386 58.200 -0.001 0.000 1.066 147 S CB 0.494 63.695 63.200 0.003 0.000 1.008 147 S HN 1.037 nan 8.310 nan 0.000 0.482 148 G N 2.767 111.557 108.800 -0.017 0.000 2.362 148 G HA2 0.082 4.042 3.960 0.000 0.000 0.517 148 G HA3 0.082 4.042 3.960 0.000 0.000 0.517 148 G C -0.856 174.005 174.900 -0.065 0.000 1.256 148 G CA -0.357 44.725 45.100 -0.030 0.000 1.027 148 G HN 0.896 nan 8.290 nan 0.000 0.491 149 T N 0.096 114.592 114.554 -0.097 0.000 2.991 149 T HA 0.711 5.062 4.350 0.000 0.000 0.303 149 T C -0.810 173.730 174.700 -0.268 0.000 1.015 149 T CA 0.376 62.348 62.100 -0.214 0.000 1.007 149 T CB 1.536 70.326 68.868 -0.128 0.000 1.034 149 T HN 1.599 nan 8.240 nan 0.000 0.446 150 S N 2.888 118.312 115.700 -0.460 0.000 2.653 150 S HA 0.521 4.991 4.470 0.000 0.000 0.268 150 S C -1.861 172.503 174.600 -0.393 0.000 1.153 150 S CA -0.607 57.408 58.200 -0.308 0.000 1.036 150 S CB 0.294 63.413 63.200 -0.135 0.000 1.103 150 S HN 0.528 nan 8.310 nan 0.000 0.466 151 Y N 4.746 125.078 120.300 0.053 0.000 2.328 151 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 151 Y C -1.577 174.363 175.900 0.066 0.000 1.008 151 Y CA -1.829 56.312 58.100 0.069 0.000 1.129 151 Y CB 0.759 39.266 38.460 0.079 0.000 1.185 151 Y HN 0.469 nan 8.280 nan 0.000 0.476 152 P HA 0.128 nan 4.420 nan 0.000 0.276 152 P C -0.395 177.023 177.300 0.198 0.000 1.244 152 P CA -0.213 62.984 63.100 0.162 0.000 0.801 152 P CB 1.834 33.608 31.700 0.122 0.000 1.006 153 D N -0.269 120.222 120.400 0.153 0.000 2.149 153 D HA -0.009 4.631 4.640 0.000 0.000 0.206 153 D C 0.888 177.325 176.300 0.229 0.000 0.967 153 D CA 1.047 55.128 54.000 0.135 0.000 0.848 153 D CB -0.049 40.803 40.800 0.088 0.000 0.998 153 D HN 0.296 nan 8.370 nan 0.000 0.474 154 V N -0.190 119.852 119.914 0.212 0.000 2.997 154 V HA 0.372 4.492 4.120 0.000 0.000 0.311 154 V C 0.190 176.358 176.094 0.123 0.000 1.066 154 V CA -1.220 61.222 62.300 0.236 0.000 1.039 154 V CB 1.450 33.336 31.823 0.106 0.000 1.081 154 V HN -0.085 nan 8.190 nan 0.000 0.467 155 L N 3.077 124.259 121.223 -0.069 0.000 2.499 155 L HA 0.360 4.701 4.340 0.000 0.000 0.273 155 L C 0.238 176.842 176.870 -0.444 0.000 1.195 155 L CA 0.708 55.131 54.840 -0.696 0.000 0.882 155 L CB -0.139 41.474 42.059 -0.744 0.000 1.133 155 L HN 0.743 nan 8.230 nan 0.000 0.483 156 K N 4.035 124.144 120.400 -0.485 0.000 2.156 156 K HA 0.512 4.833 4.320 0.000 0.000 0.254 156 K C -1.006 175.332 176.600 -0.436 0.000 0.950 156 K CA -0.394 55.675 56.287 -0.363 0.000 0.849 156 K CB 1.633 33.996 32.500 -0.229 0.000 1.100 156 K HN 0.615 nan 8.250 nan 0.000 0.434 157 c N 1.802 120.043 118.600 -0.597 0.000 2.707 157 c HA 0.704 5.274 4.570 0.000 0.000 0.313 157 c C -0.977 172.758 174.090 -0.591 0.000 1.209 157 c CA -0.812 55.109 56.329 -0.680 0.000 1.635 157 c CB 1.354 43.261 42.510 -1.005 0.000 2.206 157 c HN 0.760 nan 8.230 nan 0.000 0.485 158 L N 2.479 123.573 121.223 -0.215 0.000 2.526 158 L HA 0.503 4.843 4.340 0.000 0.000 0.263 158 L C -1.078 175.876 176.870 0.139 0.000 0.943 158 L CA -0.180 54.685 54.840 0.043 0.000 0.859 158 L CB 1.199 43.288 42.059 0.051 0.000 1.313 158 L HN 0.625 nan 8.230 nan 0.000 0.406 159 K N 4.168 124.715 120.400 0.245 0.000 2.234 159 K HA 0.857 5.178 4.320 0.000 0.000 0.277 159 K C -0.886 175.854 176.600 0.234 0.000 1.038 159 K CA -0.326 56.081 56.287 0.200 0.000 0.888 159 K CB 1.562 34.178 32.500 0.195 0.000 1.091 159 K HN 0.717 nan 8.250 nan 0.000 0.467 160 A N 4.474 127.367 122.820 0.122 0.000 2.515 160 A HA 0.648 4.968 4.320 0.000 0.000 0.298 160 A C -2.804 174.717 177.584 -0.105 0.000 1.059 160 A CA -1.574 50.469 52.037 0.010 0.000 0.698 160 A CB 1.650 20.656 19.000 0.010 0.000 1.289 160 A HN 0.437 nan 8.150 nan 0.000 0.404 161 P HA 0.502 nan 4.420 nan 0.000 0.287 161 P C -0.605 176.626 177.300 -0.115 0.000 1.270 161 P CA -0.379 62.625 63.100 -0.160 0.000 0.844 161 P CB 1.079 32.666 31.700 -0.188 0.000 1.068 162 I N 2.269 122.798 120.570 -0.069 0.000 2.588 162 I HA 0.104 4.274 4.170 0.000 0.000 0.283 162 I C 0.781 176.893 176.117 -0.010 0.000 1.119 162 I CA -0.144 61.147 61.300 -0.016 0.000 1.419 162 I CB 0.122 38.046 38.000 -0.127 0.000 1.394 162 I HN 0.127 nan 8.210 nan 0.000 0.562 163 L N 5.095 126.354 121.223 0.060 0.000 2.352 163 L HA 0.364 4.704 4.340 0.000 0.000 0.269 163 L C 0.573 177.475 176.870 0.054 0.000 1.034 163 L CA -0.720 54.143 54.840 0.038 0.000 0.806 163 L CB 1.655 43.740 42.059 0.044 0.000 1.244 163 L HN 0.660 nan 8.230 nan 0.000 0.447 164 S N -1.164 114.555 115.700 0.031 0.000 2.568 164 S HA -0.052 4.418 4.470 0.000 0.000 0.282 164 S C 0.597 175.231 174.600 0.057 0.000 1.338 164 S CA -0.349 57.870 58.200 0.032 0.000 1.045 164 S CB 1.095 64.306 63.200 0.019 0.000 0.873 164 S HN 0.757 nan 8.310 nan 0.000 0.516 165 D N 1.898 122.332 120.400 0.056 0.000 2.149 165 D HA -0.165 4.475 4.640 0.000 0.000 0.198 165 D C 2.151 178.489 176.300 0.064 0.000 0.990 165 D CA 1.972 56.016 54.000 0.072 0.000 0.839 165 D CB -0.345 40.491 40.800 0.059 0.000 0.948 165 D HN 0.692 nan 8.370 nan 0.000 0.460 166 S N -0.602 115.125 115.700 0.045 0.000 2.368 166 S HA -0.216 4.254 4.470 0.000 0.000 0.225 166 S C 2.177 176.801 174.600 0.039 0.000 1.030 166 S CA 1.612 59.835 58.200 0.038 0.000 0.999 166 S CB -0.949 62.267 63.200 0.026 0.000 0.844 166 S HN 0.353 nan 8.310 nan 0.000 0.459 167 S N 0.575 116.297 115.700 0.037 0.000 2.387 167 S HA -0.099 4.371 4.470 0.000 0.000 0.226 167 S C 2.123 176.749 174.600 0.044 0.000 1.026 167 S CA 0.778 58.996 58.200 0.030 0.000 0.972 167 S CB -1.308 61.906 63.200 0.023 0.000 0.814 167 S HN 0.671 nan 8.310 nan 0.000 0.477 168 c N 2.040 120.686 118.600 0.077 0.000 2.432 168 c HA 0.084 4.654 4.570 0.000 0.000 0.277 168 c C 2.757 176.941 174.090 0.158 0.000 1.249 168 c CA 1.120 57.525 56.329 0.127 0.000 1.725 168 c CB -1.198 41.391 42.510 0.132 0.000 2.028 168 c HN 0.656 nan 8.230 nan 0.000 0.477 169 K N 0.953 121.424 120.400 0.119 0.000 2.097 169 K HA -0.107 4.213 4.320 0.000 0.000 0.205 169 K C 2.210 178.863 176.600 0.088 0.000 1.050 169 K CA 1.795 58.154 56.287 0.120 0.000 0.938 169 K CB -0.224 32.329 32.500 0.089 0.000 0.718 169 K HN 0.715 nan 8.250 nan 0.000 0.442 170 S N 0.844 116.572 115.700 0.047 0.000 2.402 170 S HA -0.064 4.406 4.470 0.000 0.000 0.229 170 S C 2.250 176.829 174.600 -0.034 0.000 1.021 170 S CA 0.840 59.047 58.200 0.012 0.000 0.974 170 S CB -0.139 63.063 63.200 0.002 0.000 0.800 170 S HN 0.277 nan 8.310 nan 0.000 0.484 171 A N 0.365 123.140 122.820 -0.076 0.000 1.929 171 A HA 0.220 4.540 4.320 0.000 0.000 0.216 171 A C 0.571 177.876 177.584 -0.464 0.000 1.176 171 A CA 0.532 52.393 52.037 -0.294 0.000 0.628 171 A CB -0.463 18.319 19.000 -0.364 0.000 0.816 171 A HN 0.656 nan 8.150 nan 0.000 0.444 172 Y N -0.575 119.759 120.300 0.056 0.000 2.662 172 Y HA 0.338 4.888 4.550 0.000 0.000 0.358 172 Y C -2.747 173.218 175.900 0.108 0.000 1.041 172 Y CA -2.744 55.425 58.100 0.114 0.000 1.184 172 Y CB 0.620 39.196 38.460 0.192 0.000 1.114 172 Y HN 0.090 nan 8.280 nan 0.000 0.650 173 P HA 0.029 nan 4.420 nan 0.000 0.260 173 P C 0.937 178.308 177.300 0.119 0.000 1.185 173 P CA 1.397 64.565 63.100 0.114 0.000 0.763 173 P CB 0.622 32.362 31.700 0.067 0.000 0.776 174 G N 3.264 112.124 108.800 0.101 0.000 2.179 174 G HA2 -0.317 3.644 3.960 0.000 0.000 0.257 174 G HA3 -0.317 3.644 3.960 0.000 0.000 0.257 174 G C 0.618 175.568 174.900 0.082 0.000 1.010 174 G CA 0.329 45.475 45.100 0.075 0.000 0.736 174 G HN 0.589 nan 8.290 nan 0.000 0.513 175 Q N -1.218 118.670 119.800 0.146 0.000 2.245 175 Q HA 0.327 4.667 4.340 0.000 0.000 0.250 175 Q C 0.762 176.891 176.000 0.217 0.000 0.830 175 Q CA -0.205 55.689 55.803 0.151 0.000 0.950 175 Q CB 1.058 29.943 28.738 0.245 0.000 1.124 175 Q HN 0.499 nan 8.270 nan 0.000 0.502 176 I N 2.920 123.622 120.570 0.220 0.000 2.337 176 I HA 0.132 4.302 4.170 0.000 0.000 0.291 176 I C 0.874 177.071 176.117 0.134 0.000 1.046 176 I CA 0.182 61.601 61.300 0.199 0.000 1.324 176 I CB 0.399 38.504 38.000 0.175 0.000 1.409 176 I HN 0.097 nan 8.210 nan 0.000 0.494 177 T N 1.621 116.252 114.554 0.129 0.000 2.884 177 T HA 0.236 4.586 4.350 0.000 0.000 0.277 177 T C 1.273 176.027 174.700 0.089 0.000 0.976 177 T CA -0.164 61.989 62.100 0.088 0.000 0.956 177 T CB 1.145 70.055 68.868 0.071 0.000 1.113 177 T HN 0.576 nan 8.240 nan 0.000 0.554 178 S N 0.122 115.857 115.700 0.059 0.000 2.507 178 S HA -0.054 4.416 4.470 0.000 0.000 0.235 178 S C 1.025 175.662 174.600 0.062 0.000 0.988 178 S CA 0.218 58.447 58.200 0.048 0.000 0.944 178 S CB -0.617 62.590 63.200 0.012 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 0.793 119.547 118.700 0.090 0.000 2.251 179 N HA 0.378 5.118 4.740 0.000 0.000 0.217 179 N C -0.458 175.186 175.510 0.223 0.000 1.124 179 N CA 0.220 53.359 53.050 0.148 0.000 0.843 179 N CB 0.322 38.912 38.487 0.172 0.000 1.024 179 N HN 0.518 nan 8.380 nan 0.000 0.501 180 M N 0.331 120.050 119.600 0.199 0.000 2.572 180 M HA 0.488 4.968 4.480 0.000 0.000 0.299 180 M C -1.277 175.168 176.300 0.242 0.000 1.205 180 M CA -1.040 54.366 55.300 0.177 0.000 0.876 180 M CB 2.594 35.277 32.600 0.138 0.000 1.728 180 M HN -0.028 nan 8.290 nan 0.000 0.458 181 F N -0.893 119.101 119.950 0.073 0.000 2.631 181 F HA 0.794 5.321 4.527 0.000 0.000 0.308 181 F C -1.564 174.286 175.800 0.082 0.000 1.097 181 F CA -1.182 56.857 58.000 0.065 0.000 0.952 181 F CB 0.753 39.791 39.000 0.062 0.000 1.307 181 F HN 0.500 nan 8.300 nan 0.000 0.450 182 c N 2.381 121.114 118.600 0.221 0.000 2.364 182 c HA 0.937 5.507 4.570 0.000 0.000 0.356 182 c C 0.105 174.365 174.090 0.282 0.000 1.201 182 c CA 0.052 56.462 56.329 0.136 0.000 2.227 182 c CB 0.665 43.240 42.510 0.110 0.000 2.387 182 c HN 1.080 nan 8.230 nan 0.000 0.546 183 A N 2.167 125.129 122.820 0.237 0.000 2.547 183 A HA 0.606 4.926 4.320 0.000 0.000 0.279 183 A C -1.483 176.152 177.584 0.084 0.000 1.088 183 A CA -0.382 51.738 52.037 0.138 0.000 0.796 183 A CB 0.225 19.244 19.000 0.032 0.000 1.308 183 A HN 0.771 nan 8.150 nan 0.000 0.415 184 Y N 2.768 123.101 120.300 0.054 0.000 2.350 184 Y HA 0.306 4.856 4.550 0.000 0.000 0.340 184 Y C 1.405 177.322 175.900 0.029 0.000 1.006 184 Y CA -0.408 57.715 58.100 0.038 0.000 1.166 184 Y CB 1.129 39.608 38.460 0.033 0.000 1.168 184 Y HN 0.650 nan 8.280 nan 0.000 0.502 185 L N 2.068 123.370 121.223 0.133 0.000 2.265 185 L HA -0.191 4.149 4.340 0.000 0.000 0.215 185 L C 2.024 178.938 176.870 0.073 0.000 1.117 185 L CA 1.447 56.332 54.840 0.074 0.000 0.782 185 L CB -0.245 41.839 42.059 0.041 0.000 0.914 185 L HN 0.759 nan 8.230 nan 0.000 0.441 186 E N 0.748 121.008 120.200 0.101 0.000 2.482 186 E HA 0.095 4.445 4.350 0.000 0.000 0.196 186 E C 0.767 177.399 176.600 0.054 0.000 1.047 186 E CA 0.475 56.913 56.400 0.063 0.000 0.869 186 E CB 0.025 29.756 29.700 0.051 0.000 0.836 186 E HN 0.264 nan 8.360 nan 0.000 0.520 187 G N 1.722 110.570 108.800 0.081 0.000 3.439 187 G HA2 -0.225 3.735 3.960 0.000 0.000 0.684 187 G HA3 -0.225 3.735 3.960 0.000 0.000 0.684 187 G C -0.743 174.188 174.900 0.051 0.000 1.005 187 G CA -0.210 44.930 45.100 0.067 0.000 0.837 187 G HN 0.252 nan 8.290 nan 0.000 0.470 188 K N 0.484 120.931 120.400 0.080 0.000 6.703 188 K HA 0.009 4.329 4.320 0.000 0.000 0.800 188 K C -0.551 176.152 176.600 0.171 0.000 2.378 188 K CA 1.302 57.661 56.287 0.121 0.000 1.724 188 K CB -0.253 32.332 32.500 0.142 0.000 2.267 188 K HN 1.090 nan 8.250 nan 0.000 0.261 189 D N -0.005 120.473 120.400 0.131 0.000 2.764 189 D HA 0.267 4.907 4.640 0.000 0.000 0.293 189 D C -1.140 175.230 176.300 0.116 0.000 1.287 189 D CA 0.123 54.205 54.000 0.136 0.000 0.768 189 D CB 1.324 42.187 40.800 0.105 0.000 1.288 189 D HN 0.319 nan 8.370 nan 0.000 0.426 190 S N -0.428 115.353 115.700 0.136 0.000 2.652 190 S HA 0.775 5.245 4.470 0.000 0.000 0.270 190 S C 0.050 174.699 174.600 0.081 0.000 1.243 190 S CA -0.507 57.765 58.200 0.120 0.000 0.999 190 S CB 1.556 64.863 63.200 0.178 0.000 0.973 190 S HN 0.675 nan 8.310 nan 0.000 0.544 191 c N 0.205 118.862 118.600 0.095 0.000 3.335 191 c HA 0.536 5.106 4.570 0.000 0.000 0.356 191 c C -1.224 172.955 174.090 0.149 0.000 1.570 191 c CA -0.528 55.861 56.329 0.101 0.000 1.271 191 c CB 1.009 43.570 42.510 0.085 0.000 1.873 191 c HN 0.998 nan 8.230 nan 0.000 0.439 192 Q N 0.778 120.681 119.800 0.171 0.000 2.262 192 Q HA 0.402 4.742 4.340 0.000 0.000 0.298 192 Q C 0.929 177.112 176.000 0.306 0.000 1.083 192 Q CA 2.098 58.037 55.803 0.227 0.000 0.962 192 Q CB 0.037 28.916 28.738 0.235 0.000 1.104 192 Q HN 1.449 nan 8.270 nan 0.000 0.376 193 G N 2.689 111.657 108.800 0.280 0.000 2.218 193 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 193 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 193 G C 0.469 175.584 174.900 0.358 0.000 0.994 193 G CA 0.088 45.393 45.100 0.342 0.000 0.637 193 G HN 0.603 nan 8.290 nan 0.000 0.505 194 D N 0.869 121.419 120.400 0.251 0.000 2.346 194 D HA 0.216 4.856 4.640 0.000 0.000 0.206 194 D C 1.403 177.797 176.300 0.156 0.000 1.001 194 D CA 0.633 54.753 54.000 0.201 0.000 0.871 194 D CB 0.155 41.047 40.800 0.154 0.000 0.943 194 D HN 0.311 nan 8.370 nan 0.000 0.518 195 S N -0.496 115.296 115.700 0.154 0.000 2.571 195 S HA 0.235 4.705 4.470 0.000 0.000 0.298 195 S C 1.555 176.162 174.600 0.012 0.000 1.280 195 S CA 1.056 59.333 58.200 0.128 0.000 1.052 195 S CB 0.669 64.024 63.200 0.258 0.000 0.799 195 S HN 0.502 nan 8.310 nan 0.000 0.501 196 G N 2.276 111.072 108.800 -0.006 0.000 2.253 196 G HA2 -0.211 3.750 3.960 0.000 0.000 0.251 196 G HA3 -0.211 3.750 3.960 0.000 0.000 0.251 196 G C 0.475 175.399 174.900 0.041 0.000 0.998 196 G CA 0.135 45.213 45.100 -0.036 0.000 0.621 196 G HN 1.149 nan 8.290 nan 0.000 0.524 197 G N 0.950 109.800 108.800 0.083 0.000 2.651 197 G HA2 0.571 4.531 3.960 0.000 0.000 0.260 197 G HA3 0.571 4.531 3.960 0.000 0.000 0.260 197 G C -1.773 173.208 174.900 0.134 0.000 1.216 197 G CA -0.117 45.049 45.100 0.111 0.000 0.913 197 G HN 0.400 nan 8.290 nan 0.000 0.535 198 P HA 0.342 nan 4.420 nan 0.000 0.281 198 P C -0.908 176.455 177.300 0.105 0.000 1.249 198 P CA -0.411 62.784 63.100 0.159 0.000 0.810 198 P CB 1.941 33.819 31.700 0.295 0.000 1.008 199 V N 3.186 123.141 119.914 0.067 0.000 2.398 199 V HA 0.179 4.299 4.120 0.000 0.000 0.282 199 V C 0.092 176.197 176.094 0.018 0.000 1.014 199 V CA -0.618 61.677 62.300 -0.009 0.000 0.838 199 V CB 1.803 33.578 31.823 -0.081 0.000 1.018 199 V HN 0.272 nan 8.190 nan 0.000 0.432 200 V N 3.998 123.921 119.914 0.015 0.000 2.398 200 V HA 0.480 4.600 4.120 0.000 0.000 0.286 200 V C -0.195 175.886 176.094 -0.022 0.000 1.026 200 V CA -0.308 61.977 62.300 -0.026 0.000 0.868 200 V CB 1.714 33.509 31.823 -0.047 0.000 0.982 200 V HN 0.952 nan 8.190 nan 0.000 0.443 201 c N 2.827 121.399 118.600 -0.046 0.000 2.364 201 c HA 0.524 5.094 4.570 0.000 0.000 0.324 201 c C 0.894 174.957 174.090 -0.045 0.000 1.234 201 c CA -0.815 55.487 56.329 -0.045 0.000 1.417 201 c CB 0.424 42.890 42.510 -0.073 0.000 2.101 201 c HN 1.016 nan 8.230 nan 0.000 0.466 202 S N 1.449 117.132 115.700 -0.028 0.000 3.614 202 S HA -0.121 4.349 4.470 0.000 0.000 0.360 202 S C 1.226 175.807 174.600 -0.031 0.000 1.023 202 S CA 1.589 59.774 58.200 -0.024 0.000 1.114 202 S CB -1.484 61.698 63.200 -0.030 0.000 0.907 202 S HN 2.411 nan 8.310 nan 0.000 0.470 203 G N -0.752 108.027 108.800 -0.035 0.000 2.155 203 G HA2 -0.330 3.631 3.960 0.000 0.000 0.257 203 G HA3 -0.330 3.631 3.960 0.000 0.000 0.257 203 G C 0.016 174.860 174.900 -0.093 0.000 0.983 203 G CA 0.927 45.993 45.100 -0.056 0.000 0.676 203 G HN 0.589 nan 8.290 nan 0.000 0.528 210 Q N 2.192 122.003 119.800 0.017 0.000 2.391 210 Q HA 0.492 4.832 4.340 0.000 0.000 0.211 210 Q C 0.640 176.773 176.000 0.222 0.000 0.908 210 Q CA 0.871 56.694 55.803 0.033 0.000 0.920 210 Q CB 1.578 30.253 28.738 -0.105 0.000 1.056 210 Q HN 0.757 nan 8.270 nan 0.000 0.523 211 G N 0.093 109.057 108.800 0.273 0.000 2.672 211 G HA2 0.667 4.628 3.960 0.000 0.000 0.292 211 G HA3 0.667 4.628 3.960 0.000 0.000 0.292 211 G C -1.360 173.676 174.900 0.226 0.000 1.375 211 G CA -0.603 44.730 45.100 0.389 0.000 0.890 211 G HN 0.019 nan 8.290 nan 0.000 0.476 212 I N 0.840 121.547 120.570 0.228 0.000 2.466 212 I HA 0.249 4.420 4.170 0.000 0.000 0.289 212 I C 0.029 176.293 176.117 0.245 0.000 1.026 212 I CA -1.044 60.367 61.300 0.185 0.000 1.078 212 I CB 2.272 40.340 38.000 0.113 0.000 1.249 212 I HN 0.132 nan 8.210 nan 0.000 0.429 213 V N 5.207 125.284 119.914 0.271 0.000 2.509 213 V HA -0.041 4.079 4.120 0.000 0.000 0.297 213 V C 0.844 176.980 176.094 0.070 0.000 1.014 213 V CA 0.832 63.248 62.300 0.195 0.000 1.127 213 V CB 0.801 32.740 31.823 0.194 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 4.938 120.573 115.700 -0.108 0.000 3.334 214 S HA 0.367 4.838 4.470 0.000 0.000 0.224 214 S C -0.048 174.633 174.600 0.136 0.000 0.959 214 S CA 0.095 58.370 58.200 0.126 0.000 0.815 214 S CB 0.552 63.829 63.200 0.128 0.000 0.861 214 S HN 0.887 nan 8.310 nan 0.000 0.596 215 W N 0.014 121.140 121.300 -0.290 0.000 2.874 215 W HA 0.634 5.294 4.660 0.000 0.000 0.403 215 W C -0.466 175.862 176.519 -0.319 0.000 1.144 215 W CA -0.414 56.768 57.345 -0.272 0.000 1.175 215 W CB 0.303 29.604 29.460 -0.264 0.000 1.483 215 W HN 0.674 nan 8.180 nan 0.000 0.591 216 G N 0.198 109.016 108.800 0.030 0.000 2.328 216 G HA2 0.397 4.357 3.960 0.000 0.000 0.295 216 G HA3 0.397 4.357 3.960 0.000 0.000 0.295 216 G C -1.855 173.180 174.900 0.225 0.000 1.413 216 G CA -0.142 44.866 45.100 -0.154 0.000 0.817 216 G HN 0.703 nan 8.290 nan 0.000 0.546 220 c N 0.798 119.436 118.600 0.063 0.000 3.370 220 c HA 0.791 5.361 4.570 0.000 0.000 0.190 220 c C -0.179 173.943 174.090 0.053 0.000 1.647 220 c CA -0.425 55.938 56.329 0.056 0.000 1.277 220 c CB -1.176 41.366 42.510 0.052 0.000 2.037 220 c HN 0.623 nan 8.230 nan 0.000 0.537 221 Q N 0.178 120.008 119.800 0.050 0.000 2.896 221 Q HA 0.122 4.462 4.340 0.000 0.000 0.241 221 Q C -1.256 174.761 176.000 0.028 0.000 0.999 221 Q CA -0.609 55.215 55.803 0.036 0.000 0.912 221 Q CB 1.223 29.982 28.738 0.035 0.000 2.012 221 Q HN 0.491 nan 8.270 nan 0.000 0.489 222 K N 1.586 121.997 120.400 0.018 0.000 2.448 222 K HA 0.022 4.342 4.320 0.000 0.000 0.278 222 K C 0.024 176.617 176.600 -0.012 0.000 1.009 222 K CA 0.585 56.880 56.287 0.012 0.000 0.995 222 K CB 0.246 32.751 32.500 0.009 0.000 0.917 222 K HN 0.676 nan 8.250 nan 0.000 0.481 223 N N 1.855 120.545 118.700 -0.017 0.000 2.863 223 N HA -0.159 4.581 4.740 0.000 0.000 0.245 223 N C -1.193 174.237 175.510 -0.134 0.000 1.001 223 N CA 1.072 54.086 53.050 -0.061 0.000 0.901 223 N CB -0.508 37.938 38.487 -0.068 0.000 1.124 223 N HN 0.574 nan 8.380 nan 0.000 0.582 224 K N 0.156 120.504 120.400 -0.087 0.000 2.842 224 K HA 0.310 4.630 4.320 0.000 0.000 0.176 224 K C -2.430 174.202 176.600 0.053 0.000 1.080 224 K CA -1.196 55.024 56.287 -0.111 0.000 0.954 224 K CB 2.034 34.511 32.500 -0.039 0.000 1.203 224 K HN 0.147 nan 8.250 nan 0.000 0.611 225 P HA 0.039 nan 4.420 nan 0.000 0.272 225 P C 0.438 177.779 177.300 0.069 0.000 1.240 225 P CA -0.131 63.025 63.100 0.094 0.000 0.791 225 P CB 0.856 32.605 31.700 0.081 0.000 0.978 226 G N 0.227 109.031 108.800 0.005 0.000 2.491 226 G HA2 0.381 4.341 3.960 0.000 0.000 0.242 226 G HA3 0.381 4.341 3.960 0.000 0.000 0.242 226 G C -0.474 174.091 174.900 -0.558 0.000 1.266 226 G CA -0.361 44.571 45.100 -0.281 0.000 0.844 226 G HN 0.348 nan 8.290 nan 0.000 0.571 227 V N 1.789 121.052 119.914 -1.086 0.000 2.483 227 V HA 0.515 4.635 4.120 0.000 0.000 0.295 227 V C -0.848 174.480 176.094 -1.276 0.000 1.035 227 V CA -0.549 61.052 62.300 -1.165 0.000 0.896 227 V CB 0.968 31.670 31.823 -1.868 0.000 0.986 227 V HN 0.649 nan 8.190 nan 0.000 0.447 228 Y N 0.457 120.316 120.300 -0.736 0.000 2.545 228 Y HA 0.486 5.036 4.550 0.000 0.000 0.348 228 Y C 0.658 176.281 175.900 -0.462 0.000 1.002 228 Y CA -0.931 56.771 58.100 -0.664 0.000 1.039 228 Y CB 1.912 39.739 38.460 -1.055 0.000 1.271 228 Y HN 0.522 nan 8.280 nan 0.000 0.467 229 T N 2.080 116.638 114.554 0.005 0.000 2.870 229 T HA 0.083 4.433 4.350 0.000 0.000 0.300 229 T C -0.016 174.884 174.700 0.332 0.000 0.989 229 T CA -0.546 61.642 62.100 0.147 0.000 1.139 229 T CB 0.223 69.153 68.868 0.104 0.000 0.920 229 T HN 0.378 nan 8.240 nan 0.000 0.537 230 K N 3.789 124.458 120.400 0.449 0.000 2.171 230 K HA 0.197 4.517 4.320 0.000 0.000 0.274 230 K C 1.060 177.921 176.600 0.435 0.000 1.110 230 K CA -0.308 56.290 56.287 0.518 0.000 0.952 230 K CB -0.213 32.518 32.500 0.386 0.000 1.309 230 K HN 0.394 nan 8.250 nan 0.000 0.414 231 V N 3.126 123.268 119.914 0.381 0.000 2.469 231 V HA -0.353 3.767 4.120 0.000 0.000 0.251 231 V C 2.273 178.528 176.094 0.269 0.000 1.064 231 V CA 1.892 64.397 62.300 0.341 0.000 1.066 231 V CB -1.013 30.943 31.823 0.222 0.000 0.667 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 c N 0.214 118.902 118.600 0.147 0.000 2.422 232 c HA -0.050 4.520 4.570 0.000 0.000 0.286 232 c C 2.167 176.273 174.090 0.027 0.000 1.412 232 c CA 0.577 56.944 56.329 0.063 0.000 1.786 232 c CB -1.661 40.847 42.510 -0.003 0.000 1.835 232 c HN 0.573 nan 8.230 nan 0.000 0.533 233 N N -0.150 118.540 118.700 -0.017 0.000 2.422 233 N HA 0.089 4.829 4.740 0.000 0.000 0.181 233 N C 0.620 175.901 175.510 -0.382 0.000 1.080 233 N CA 0.841 53.740 53.050 -0.252 0.000 0.893 233 N CB -0.302 37.913 38.487 -0.454 0.000 0.973 233 N HN 0.763 nan 8.380 nan 0.000 0.456 234 Y N -1.044 119.324 120.300 0.114 0.000 2.531 234 Y HA 0.266 4.816 4.550 0.000 0.000 0.249 234 Y C 1.771 177.819 175.900 0.246 0.000 1.168 234 Y CA -0.303 57.925 58.100 0.213 0.000 1.226 234 Y CB 0.198 38.813 38.460 0.258 0.000 1.177 234 Y HN -0.219 nan 8.280 nan 0.000 0.527 235 V N 0.142 120.202 119.914 0.243 0.000 2.282 235 V HA -0.365 3.755 4.120 0.000 0.000 0.249 235 V C 2.383 178.555 176.094 0.130 0.000 1.057 235 V CA 2.599 64.995 62.300 0.159 0.000 1.032 235 V CB -0.983 30.891 31.823 0.084 0.000 0.645 235 V HN 0.608 nan 8.190 nan 0.000 0.447 236 S N -1.063 114.715 115.700 0.130 0.000 2.382 236 S HA -0.290 4.180 4.470 0.000 0.000 0.228 236 S C 1.696 176.373 174.600 0.129 0.000 1.027 236 S CA 1.554 59.812 58.200 0.097 0.000 0.991 236 S CB -0.887 62.364 63.200 0.085 0.000 0.823 236 S HN 0.738 nan 8.310 nan 0.000 0.469 237 W N 2.286 123.625 121.300 0.065 0.000 2.381 237 W HA 0.093 4.753 4.660 0.000 0.000 0.301 237 W C 1.770 178.303 176.519 0.023 0.000 1.205 237 W CA 1.050 58.440 57.345 0.075 0.000 1.285 237 W CB -0.412 29.171 29.460 0.205 0.000 1.133 237 W HN 0.245 nan 8.180 nan 0.000 0.521 238 I N 0.985 121.575 120.570 0.034 0.000 2.127 238 I HA -0.374 3.796 4.170 0.000 0.000 0.241 238 I C 2.431 178.321 176.117 -0.378 0.000 1.075 238 I CA 1.941 63.083 61.300 -0.263 0.000 1.334 238 I CB -0.709 37.296 38.000 0.010 0.000 1.040 238 I HN -0.068 nan 8.210 nan 0.000 0.405 239 K N 0.146 120.421 120.400 -0.208 0.000 2.032 239 K HA -0.286 4.034 4.320 0.000 0.000 0.209 239 K C 2.191 178.629 176.600 -0.270 0.000 1.048 239 K CA 1.752 57.911 56.287 -0.214 0.000 0.927 239 K CB -0.253 32.182 32.500 -0.108 0.000 0.712 239 K HN 0.153 nan 8.250 nan 0.000 0.441 240 Q N 0.592 120.246 119.800 -0.243 0.000 2.119 240 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 240 Q C 1.811 177.604 176.000 -0.346 0.000 0.972 240 Q CA 1.956 57.620 55.803 -0.231 0.000 0.847 240 Q CB -0.242 28.410 28.738 -0.143 0.000 0.903 240 Q HN 0.224 nan 8.270 nan 0.000 0.433 241 T N 1.409 115.623 114.554 -0.566 0.000 2.737 241 T HA -0.115 4.236 4.350 0.000 0.000 0.265 241 T C 1.758 176.066 174.700 -0.653 0.000 1.038 241 T CA 1.535 63.237 62.100 -0.662 0.000 1.144 241 T CB -0.444 67.746 68.868 -1.130 0.000 0.866 241 T HN 0.602 nan 8.240 nan 0.000 0.434 242 I N 0.406 120.457 120.570 -0.866 0.000 2.315 242 I HA 0.037 4.207 4.170 0.000 0.000 0.248 242 I C 2.639 178.409 176.117 -0.578 0.000 1.117 242 I CA 1.327 61.875 61.300 -1.253 0.000 1.404 242 I CB -0.616 36.421 38.000 -1.605 0.000 1.071 242 I HN 0.109 nan 8.210 nan 0.000 0.419 243 A N 0.795 123.392 122.820 -0.371 0.000 2.067 243 A HA -0.016 4.304 4.320 0.000 0.000 0.219 243 A C 2.190 179.709 177.584 -0.107 0.000 1.158 243 A CA 1.570 53.500 52.037 -0.178 0.000 0.661 243 A CB -0.571 18.341 19.000 -0.147 0.000 0.801 243 A HN 0.522 nan 8.150 nan 0.000 0.452 244 S N 0.262 115.879 115.700 -0.139 0.000 2.597 244 S HA 0.200 4.670 4.470 0.000 0.000 0.224 244 S C 0.263 174.856 174.600 -0.012 0.000 0.955 244 S CA -0.471 57.687 58.200 -0.071 0.000 0.933 244 S CB -0.199 62.947 63.200 -0.090 0.000 0.788 244 S HN 0.587 nan 8.310 nan 0.000 0.488 245 N N 0.000 118.727 118.700 0.045 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.166 53.050 0.193 0.000 0.885 245 N CB 0.000 38.675 38.487 0.313 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667