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 1v2r_1_T 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 SScKSASSRI 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 0.000 176.097 176.117 -0.033 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 4.388 124.294 119.914 -0.012 0.000 2.394 17 V HA 0.674 4.795 4.120 0.001 0.000 0.282 17 V C 1.166 177.253 176.094 -0.011 0.000 1.031 17 V CA 0.560 62.849 62.300 -0.017 0.000 0.881 17 V CB 1.291 33.108 31.823 -0.010 0.000 0.982 17 V HN 1.127 nan 8.190 nan 0.000 0.451 18 G N 3.645 112.434 108.800 -0.019 0.000 2.160 18 G HA2 -0.154 3.807 3.960 0.001 0.000 0.251 18 G HA3 -0.154 3.807 3.960 0.001 0.000 0.251 18 G C 0.482 175.385 174.900 0.005 0.000 1.008 18 G CA 0.260 45.348 45.100 -0.019 0.000 0.724 18 G HN 1.274 nan 8.290 nan 0.000 0.514 19 G N -0.696 108.107 108.800 0.005 0.000 2.641 19 G HA2 0.862 4.822 3.960 0.001 0.000 0.239 19 G HA3 0.862 4.822 3.960 0.001 0.000 0.239 19 G C -0.305 174.652 174.900 0.095 0.000 1.402 19 G CA -0.403 44.712 45.100 0.026 0.000 1.046 19 G HN 1.335 nan 8.290 nan 0.000 0.565 20 Y N -3.237 117.040 120.300 -0.038 0.000 2.588 20 Y HA 0.668 5.217 4.550 -0.002 0.000 0.343 20 Y C -0.208 175.663 175.900 -0.048 0.000 1.065 20 Y CA -1.322 56.756 58.100 -0.037 0.000 1.038 20 Y CB 0.724 39.166 38.460 -0.031 0.000 1.297 20 Y HN 0.398 nan 8.280 nan 0.000 0.467 21 T N 1.875 116.468 114.554 0.066 0.000 2.817 21 T HA 0.067 4.418 4.350 0.001 0.000 0.295 21 T C 0.828 175.533 174.700 0.007 0.000 0.958 21 T CA -0.212 61.876 62.100 -0.020 0.000 1.157 21 T CB 0.185 69.070 68.868 0.029 0.000 0.898 21 T HN 0.917 nan 8.240 nan 0.000 0.536 22 c N 2.739 121.247 118.600 -0.154 0.000 2.432 22 c HA 0.341 4.912 4.570 0.001 0.000 0.277 22 c C 1.683 175.779 174.090 0.011 0.000 1.249 22 c CA 0.418 56.687 56.329 -0.101 0.000 1.725 22 c CB -1.614 40.773 42.510 -0.205 0.000 2.028 22 c HN 1.228 nan 8.230 nan 0.000 0.477 23 G N -0.745 108.046 108.800 -0.015 0.000 2.885 23 G HA2 0.439 4.399 3.960 0.001 0.000 0.685 23 G HA3 0.439 4.399 3.960 0.001 0.000 0.685 23 G C -0.486 174.408 174.900 -0.009 0.000 1.216 23 G CA -0.484 44.620 45.100 0.008 0.000 0.790 23 G HN 1.064 nan 8.290 nan 0.000 0.631 24 A N 2.346 125.170 122.820 0.007 0.000 2.573 24 A HA 0.436 4.756 4.320 0.001 0.000 0.250 24 A C 1.507 179.092 177.584 0.002 0.000 1.049 24 A CA 1.189 53.235 52.037 0.014 0.000 0.767 24 A CB -0.219 18.796 19.000 0.026 0.000 0.965 24 A HN 2.025 nan 8.150 nan 0.000 0.514 25 N N 1.075 119.773 118.700 -0.004 0.000 2.693 25 N HA -0.202 4.539 4.740 0.001 0.000 0.249 25 N C 0.869 176.354 175.510 -0.042 0.000 1.119 25 N CA 1.610 54.649 53.050 -0.019 0.000 0.717 25 N CB -1.773 36.715 38.487 0.003 0.000 1.071 25 N HN 1.082 nan 8.380 nan 0.000 0.555 26 T N -4.176 110.343 114.554 -0.059 0.000 3.100 26 T HA 0.226 4.577 4.350 0.001 0.000 0.253 26 T C 0.825 175.459 174.700 -0.110 0.000 1.118 26 T CA 0.337 62.406 62.100 -0.052 0.000 1.058 26 T CB 0.445 69.299 68.868 -0.024 0.000 0.953 26 T HN 0.035 nan 8.240 nan 0.000 0.515 27 V N 3.604 123.389 119.914 -0.215 0.000 2.320 27 V HA 0.291 4.412 4.120 0.001 0.000 0.257 27 V C -1.532 174.251 176.094 -0.518 0.000 0.996 27 V CA -1.681 60.336 62.300 -0.472 0.000 0.928 27 V CB 1.065 32.589 31.823 -0.497 0.000 1.169 27 V HN 0.174 nan 8.190 nan 0.000 0.475 28 P HA -0.181 nan 4.420 nan 0.000 0.223 28 P C 1.014 178.267 177.300 -0.079 0.000 1.144 28 P CA 1.490 64.512 63.100 -0.129 0.000 0.783 28 P CB 0.070 31.768 31.700 -0.005 0.000 0.771 29 Y N -1.437 118.887 120.300 0.039 0.000 2.482 29 Y HA 0.400 4.950 4.550 -0.000 0.000 0.270 29 Y C 1.194 177.130 175.900 0.061 0.000 1.152 29 Y CA -1.160 56.969 58.100 0.049 0.000 1.292 29 Y CB -1.334 37.150 38.460 0.041 0.000 1.070 29 Y HN -0.141 nan 8.280 nan 0.000 0.528 30 Q N 2.814 122.505 119.800 -0.182 0.000 2.313 30 Q HA 0.412 4.753 4.340 0.001 0.000 0.266 30 Q C -0.444 175.643 176.000 0.145 0.000 0.989 30 Q CA -0.369 55.422 55.803 -0.020 0.000 0.890 30 Q CB 1.216 29.832 28.738 -0.203 0.000 1.200 30 Q HN 0.360 nan 8.270 nan 0.000 0.396 31 V N 0.919 120.960 119.914 0.212 0.000 2.960 31 V HA 0.862 4.983 4.120 0.001 0.000 0.315 31 V C -0.778 175.488 176.094 0.285 0.000 1.087 31 V CA -0.640 61.789 62.300 0.216 0.000 0.982 31 V CB 2.085 33.982 31.823 0.124 0.000 1.039 31 V HN 0.743 nan 8.190 nan 0.000 0.437 32 S N 2.994 118.774 115.700 0.133 0.000 2.473 32 S HA 0.710 5.180 4.470 0.001 0.000 0.307 32 S C -0.761 173.755 174.600 -0.141 0.000 1.094 32 S CA -0.755 57.466 58.200 0.035 0.000 1.070 32 S CB 0.790 63.807 63.200 -0.305 0.000 1.019 32 S HN 0.818 nan 8.310 nan 0.000 0.480 33 L N 5.264 126.279 121.223 -0.347 0.000 2.264 33 L HA 0.513 4.853 4.340 0.001 0.000 0.289 33 L C 0.619 177.139 176.870 -0.584 0.000 1.044 33 L CA -0.636 53.883 54.840 -0.535 0.000 0.807 33 L CB 0.968 42.489 42.059 -0.896 0.000 1.192 33 L HN 0.680 nan 8.230 nan 0.000 0.425 38 G N 0.538 109.142 108.800 -0.326 0.000 2.238 38 G HA2 -0.075 3.885 3.960 0.001 0.000 0.217 38 G HA3 -0.075 3.885 3.960 0.001 0.000 0.217 38 G C -0.207 174.704 174.900 0.019 0.000 0.996 38 G CA 0.620 45.652 45.100 -0.114 0.000 0.632 38 G HN 1.912 nan 8.290 nan 0.000 0.503 39 Y N -2.150 118.129 120.300 -0.035 0.000 2.702 39 Y HA 0.714 5.264 4.550 0.000 0.000 0.336 39 Y C -0.422 175.492 175.900 0.023 0.000 1.203 39 Y CA -1.477 56.608 58.100 -0.026 0.000 1.072 39 Y CB 0.123 38.565 38.460 -0.030 0.000 1.327 39 Y HN 0.420 nan 8.280 nan 0.000 0.456 40 H N 2.106 121.189 119.070 0.023 0.000 2.803 40 H HA 0.323 4.879 4.556 0.000 0.000 0.330 40 H C -0.107 175.303 175.328 0.137 0.000 1.057 40 H CA 0.259 56.261 56.048 -0.078 0.000 1.458 40 H CB 0.564 30.220 29.762 -0.177 0.000 1.470 40 H HN 0.673 nan 8.280 nan 0.000 0.560 41 F N 1.050 120.599 119.950 -0.668 0.000 2.876 41 F HA 0.447 4.974 4.527 0.001 0.000 0.344 41 F C -0.597 174.976 175.800 -0.378 0.000 1.029 41 F CA -0.676 57.116 58.000 -0.346 0.000 1.154 41 F CB 0.064 38.971 39.000 -0.155 0.000 1.040 41 F HN 0.485 nan 8.300 nan 0.000 0.576 42 c N 0.478 118.354 118.600 -1.208 0.000 3.312 42 c HA 0.748 5.318 4.570 0.001 0.000 0.332 42 c C 0.566 174.439 174.090 -0.363 0.000 1.340 42 c CA -0.542 55.423 56.329 -0.607 0.000 1.265 42 c CB 1.157 43.337 42.510 -0.550 0.000 1.563 42 c HN 0.708 nan 8.230 nan 0.000 0.471 43 G N -0.160 108.635 108.800 -0.007 0.000 2.613 43 G HA2 0.855 4.815 3.960 0.001 0.000 0.303 43 G HA3 0.855 4.815 3.960 0.001 0.000 0.303 43 G C -0.287 174.642 174.900 0.049 0.000 1.312 43 G CA 0.155 45.349 45.100 0.156 0.000 1.036 43 G HN 1.489 nan 8.290 nan 0.000 0.513 44 G N -1.891 106.975 108.800 0.109 0.000 2.495 44 G HA2 0.528 4.488 3.960 0.001 0.000 0.294 44 G HA3 0.528 4.488 3.960 0.001 0.000 0.294 44 G C -1.415 173.572 174.900 0.145 0.000 1.397 44 G CA -0.285 44.871 45.100 0.092 0.000 0.790 44 G HN 0.922 nan 8.290 nan 0.000 0.486 45 S N -0.670 115.119 115.700 0.148 0.000 2.557 45 S HA 0.529 4.999 4.470 0.001 0.000 0.291 45 S C -0.921 173.780 174.600 0.168 0.000 1.116 45 S CA -0.499 57.818 58.200 0.195 0.000 0.992 45 S CB 1.762 65.063 63.200 0.168 0.000 1.028 45 S HN 0.758 nan 8.310 nan 0.000 0.484 46 L N 4.860 126.199 121.223 0.193 0.000 2.315 46 L HA 0.442 4.782 4.340 0.001 0.000 0.283 46 L C 0.673 177.626 176.870 0.139 0.000 1.089 46 L CA 0.114 55.051 54.840 0.161 0.000 0.833 46 L CB 0.053 42.206 42.059 0.157 0.000 1.170 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.179 121.827 120.570 0.130 0.000 3.645 47 I HA 0.376 4.547 4.170 0.001 0.000 0.300 47 I C -0.024 176.148 176.117 0.091 0.000 1.260 47 I CA -0.077 61.276 61.300 0.089 0.000 1.365 47 I CB -0.184 37.856 38.000 0.065 0.000 1.077 47 I HN 0.708 nan 8.210 nan 0.000 0.439 48 N N -0.522 118.257 118.700 0.133 0.000 0.000 48 N HA 0.085 4.826 4.740 0.001 0.000 0.000 48 N C 0.426 176.015 175.510 0.133 0.000 0.000 48 N CA -0.105 53.021 53.050 0.126 0.000 0.000 48 N CB 0.515 39.083 38.487 0.135 0.000 0.000 48 N HN -0.098 nan 8.380 nan 0.000 0.000 49 S N -1.723 114.041 115.700 0.108 0.000 2.465 49 S HA -0.187 4.283 4.470 0.001 0.000 0.241 49 S C 0.973 175.606 174.600 0.055 0.000 1.000 49 S CA 1.525 59.771 58.200 0.076 0.000 0.964 49 S CB -0.372 62.862 63.200 0.057 0.000 0.763 49 S HN 0.679 nan 8.310 nan 0.000 0.512 50 Q N -1.272 118.576 119.800 0.081 0.000 2.103 50 Q HA 0.314 4.654 4.340 0.001 0.000 0.219 50 Q C -1.423 174.422 176.000 -0.258 0.000 0.784 50 Q CA -0.445 55.306 55.803 -0.086 0.000 1.014 50 Q CB 0.756 29.407 28.738 -0.146 0.000 1.183 50 Q HN 0.637 nan 8.270 nan 0.000 0.469 51 W N -0.159 121.145 121.300 0.005 0.000 2.819 51 W HA 0.618 5.278 4.660 0.001 0.000 0.337 51 W C -0.892 175.636 176.519 0.015 0.000 1.077 51 W CA -0.664 56.681 57.345 -0.000 0.000 1.226 51 W CB 1.608 31.055 29.460 -0.022 0.000 1.419 51 W HN -0.319 nan 8.180 nan 0.000 0.502 52 V N 3.277 123.352 119.914 0.268 0.000 2.735 52 V HA 0.570 4.690 4.120 0.001 0.000 0.310 52 V C -0.954 175.254 176.094 0.190 0.000 1.061 52 V CA -1.188 61.220 62.300 0.180 0.000 0.913 52 V CB 1.896 33.782 31.823 0.105 0.000 1.005 52 V HN 0.327 nan 8.190 nan 0.000 0.428 53 V N 3.927 123.930 119.914 0.149 0.000 2.513 53 V HA 0.890 5.010 4.120 0.001 0.000 0.299 53 V C -0.115 176.041 176.094 0.102 0.000 1.035 53 V CA 0.493 62.874 62.300 0.135 0.000 0.889 53 V CB 1.864 33.760 31.823 0.121 0.000 0.988 53 V HN 1.046 nan 8.190 nan 0.000 0.440 54 S N 4.414 120.163 115.700 0.083 0.000 2.880 54 S HA 0.885 5.355 4.470 0.001 0.000 0.308 54 S C -0.472 174.126 174.600 -0.002 0.000 1.195 54 S CA -0.021 58.200 58.200 0.034 0.000 0.866 54 S CB 1.600 64.802 63.200 0.003 0.000 1.254 54 S HN 1.554 nan 8.310 nan 0.000 0.571 55 A N 0.547 123.322 122.820 -0.075 0.000 2.304 55 A HA 0.749 5.069 4.320 0.001 0.000 0.301 55 A C 1.141 178.604 177.584 -0.200 0.000 1.132 55 A CA 0.168 52.122 52.037 -0.139 0.000 0.819 55 A CB 0.420 19.277 19.000 -0.239 0.000 1.094 55 A HN 1.327 nan 8.150 nan 0.000 0.492 56 A N 0.966 123.612 122.820 -0.290 0.000 1.969 56 A HA -0.134 4.187 4.320 0.001 0.000 0.218 56 A C 1.698 179.067 177.584 -0.358 0.000 1.169 56 A CA 1.673 53.418 52.037 -0.487 0.000 0.635 56 A CB -0.931 17.343 19.000 -1.210 0.000 0.810 56 A HN 1.071 nan 8.150 nan 0.000 0.445 57 H N -2.322 116.626 119.070 -0.204 0.000 2.563 57 H HA 0.030 4.587 4.556 0.000 0.000 0.272 57 H C 1.064 176.470 175.328 0.131 0.000 1.005 57 H CA 1.096 57.186 56.048 0.069 0.000 1.171 57 H CB -0.545 29.321 29.762 0.173 0.000 1.351 57 H HN 0.389 nan 8.280 nan 0.000 0.602 58 c N 0.966 119.470 118.600 -0.160 0.000 2.791 58 c HA 0.100 4.670 4.570 0.001 0.000 0.270 58 c C 0.820 175.015 174.090 0.174 0.000 1.257 58 c CA -0.713 55.636 56.329 0.034 0.000 1.699 58 c CB -2.068 40.407 42.510 -0.058 0.000 1.904 58 c HN 0.601 nan 8.230 nan 0.000 0.603 59 Y N 3.131 123.447 120.300 0.026 0.000 2.712 59 Y HA 0.277 4.827 4.550 0.000 0.000 0.333 59 Y C 0.290 176.192 175.900 0.004 0.000 1.225 59 Y CA 1.059 59.176 58.100 0.030 0.000 1.499 59 Y CB 0.136 38.602 38.460 0.010 0.000 1.288 59 Y HN 0.300 nan 8.280 nan 0.000 0.575 60 K N 3.410 123.132 120.400 -1.129 0.000 2.610 60 K HA 0.360 4.681 4.320 0.001 0.000 0.278 60 K C -1.427 174.680 176.600 -0.821 0.000 0.964 60 K CA -0.507 55.211 56.287 -0.947 0.000 0.859 60 K CB 1.197 33.293 32.500 -0.673 0.000 1.434 60 K HN 0.740 nan 8.250 nan 0.000 0.410 61 S N 0.259 115.637 115.700 -0.536 0.000 2.646 61 S HA 0.603 5.073 4.470 0.001 0.000 0.276 61 S C 0.685 175.155 174.600 -0.218 0.000 1.222 61 S CA 0.287 58.316 58.200 -0.284 0.000 1.014 61 S CB 1.240 64.353 63.200 -0.145 0.000 0.991 61 S HN 1.277 nan 8.310 nan 0.000 0.533 62 G N 0.922 109.638 108.800 -0.139 0.000 2.298 62 G HA2 -0.201 3.760 3.960 0.001 0.000 0.287 62 G HA3 -0.201 3.760 3.960 0.001 0.000 0.287 62 G C -0.218 174.608 174.900 -0.123 0.000 1.075 62 G CA 0.046 45.075 45.100 -0.118 0.000 0.960 62 G HN 0.804 nan 8.290 nan 0.000 0.502 63 I N -0.038 120.475 120.570 -0.094 0.000 2.395 63 I HA 0.338 4.508 4.170 0.001 0.000 0.289 63 I C 0.596 176.680 176.117 -0.054 0.000 1.023 63 I CA -0.305 60.970 61.300 -0.042 0.000 1.350 63 I CB 1.634 39.639 38.000 0.008 0.000 1.409 63 I HN 0.332 nan 8.210 nan 0.000 0.507 64 Q N 5.907 125.665 119.800 -0.071 0.000 2.331 64 Q HA 0.461 4.801 4.340 0.001 0.000 0.267 64 Q C -1.618 174.315 176.000 -0.112 0.000 1.006 64 Q CA -0.701 55.045 55.803 -0.096 0.000 0.818 64 Q CB 2.118 30.772 28.738 -0.141 0.000 1.276 64 Q HN 0.490 nan 8.270 nan 0.000 0.450 65 V N 4.858 124.729 119.914 -0.072 0.000 2.432 65 V HA 0.418 4.538 4.120 0.001 0.000 0.275 65 V C -0.076 176.002 176.094 -0.026 0.000 1.043 65 V CA -0.359 61.908 62.300 -0.056 0.000 0.925 65 V CB 1.199 33.010 31.823 -0.019 0.000 0.985 65 V HN 0.732 nan 8.190 nan 0.000 0.466 66 R N 5.521 125.992 120.500 -0.049 0.000 2.288 66 R HA 0.646 4.987 4.340 0.001 0.000 0.326 66 R C -0.968 175.400 176.300 0.113 0.000 0.959 66 R CA -0.489 55.632 56.100 0.036 0.000 0.834 66 R CB 1.330 31.513 30.300 -0.196 0.000 1.157 66 R HN 0.592 nan 8.270 nan 0.000 0.470 70 E N 0.326 120.633 120.200 0.177 0.000 2.313 70 E HA 0.441 4.792 4.350 0.001 0.000 0.272 70 E C 0.050 176.845 176.600 0.324 0.000 1.038 70 E CA -0.208 56.320 56.400 0.213 0.000 0.863 70 E CB 2.623 32.402 29.700 0.132 0.000 1.060 70 E HN 0.209 nan 8.360 nan 0.000 0.402 71 D N 0.512 121.078 120.400 0.276 0.000 3.045 71 D HA -0.062 4.579 4.640 0.001 0.000 0.196 71 D C -0.235 176.273 176.300 0.348 0.000 1.520 71 D CA -0.149 54.029 54.000 0.297 0.000 1.466 71 D CB 0.235 41.120 40.800 0.142 0.000 1.152 71 D HN 0.236 nan 8.370 nan 0.000 0.254 72 N N 1.424 120.230 118.700 0.177 0.000 2.415 72 N HA 0.093 4.833 4.740 0.001 0.000 0.246 72 N C 1.217 176.736 175.510 0.014 0.000 1.078 72 N CA -0.092 53.030 53.050 0.120 0.000 0.942 72 N CB 0.557 39.091 38.487 0.078 0.000 1.140 72 N HN 0.459 nan 8.380 nan 0.000 0.501 73 I N 0.182 120.670 120.570 -0.137 0.000 3.241 73 I HA -0.001 4.170 4.170 0.001 0.000 0.280 73 I C 0.360 176.394 176.117 -0.139 0.000 1.320 73 I CA 0.678 61.806 61.300 -0.286 0.000 1.413 73 I CB -0.095 37.502 38.000 -0.672 0.000 1.060 73 I HN 0.191 nan 8.210 nan 0.000 0.500 74 N N 0.714 119.380 118.700 -0.058 0.000 2.184 74 N HA 0.268 5.008 4.740 0.001 0.000 0.206 74 N C -0.488 175.028 175.510 0.010 0.000 1.151 74 N CA 0.244 53.281 53.050 -0.021 0.000 0.878 74 N CB 1.822 40.305 38.487 -0.007 0.000 1.014 74 N HN 0.174 nan 8.380 nan 0.000 0.512 75 V N 1.249 121.176 119.914 0.022 0.000 2.623 75 V HA 0.302 4.422 4.120 0.001 0.000 0.304 75 V C -0.004 176.117 176.094 0.044 0.000 1.054 75 V CA -0.881 61.438 62.300 0.032 0.000 0.882 75 V CB 2.643 34.484 31.823 0.030 0.000 1.002 75 V HN -0.281 nan 8.190 nan 0.000 0.424 76 V N 4.573 124.514 119.914 0.044 0.000 2.415 76 V HA 0.162 4.283 4.120 0.001 0.000 0.267 76 V C 1.052 177.152 176.094 0.011 0.000 1.042 76 V CA 0.328 62.648 62.300 0.033 0.000 1.000 76 V CB 0.636 32.467 31.823 0.013 0.000 1.015 76 V HN 1.021 nan 8.190 nan 0.000 0.478 77 E N 3.480 123.686 120.200 0.010 0.000 2.476 77 E HA 0.272 4.622 4.350 0.001 0.000 0.199 77 E C 1.615 178.209 176.600 -0.010 0.000 1.021 77 E CA 0.611 57.015 56.400 0.007 0.000 0.907 77 E CB 0.740 30.454 29.700 0.024 0.000 0.974 77 E HN 1.041 nan 8.360 nan 0.000 0.489 78 G N 1.538 110.318 108.800 -0.033 0.000 2.218 78 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 78 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 78 G C 0.714 175.583 174.900 -0.052 0.000 0.994 78 G CA -0.035 45.037 45.100 -0.047 0.000 0.637 78 G HN 0.161 nan 8.290 nan 0.000 0.505 79 N N 0.819 119.496 118.700 -0.038 0.000 2.184 79 N HA 0.185 4.926 4.740 0.001 0.000 0.206 79 N C 0.198 175.684 175.510 -0.040 0.000 1.151 79 N CA 0.245 53.277 53.050 -0.030 0.000 0.878 79 N CB 0.689 39.174 38.487 -0.002 0.000 1.014 79 N HN 0.563 nan 8.380 nan 0.000 0.512 80 E N 0.982 121.131 120.200 -0.085 0.000 2.392 80 E HA 0.207 4.557 4.350 0.001 0.000 0.259 80 E C -0.150 176.327 176.600 -0.206 0.000 1.108 80 E CA 0.329 56.662 56.400 -0.112 0.000 0.916 80 E CB 0.835 30.415 29.700 -0.201 0.000 0.989 80 E HN 0.022 nan 8.360 nan 0.000 0.432 81 Q N 1.299 121.043 119.800 -0.093 0.000 2.269 81 Q HA 0.338 4.678 4.340 0.001 0.000 0.263 81 Q C -1.254 174.859 176.000 0.189 0.000 0.983 81 Q CA -0.196 55.572 55.803 -0.058 0.000 0.777 81 Q CB 1.401 30.143 28.738 0.007 0.000 1.273 81 Q HN 0.488 nan 8.270 nan 0.000 0.440 82 F N 4.081 124.016 119.950 -0.026 0.000 2.411 82 F HA 0.587 5.115 4.527 0.001 0.000 0.352 82 F C 0.137 175.916 175.800 -0.034 0.000 1.123 82 F CA -0.938 57.042 58.000 -0.034 0.000 1.044 82 F CB 1.123 40.101 39.000 -0.037 0.000 1.135 82 F HN 0.263 nan 8.300 nan 0.000 0.461 83 I N 2.214 122.870 120.570 0.143 0.000 2.569 83 I HA 0.217 4.387 4.170 0.001 0.000 0.290 83 I C -0.407 175.713 176.117 0.006 0.000 1.088 83 I CA -0.602 60.729 61.300 0.052 0.000 1.047 83 I CB 2.282 40.296 38.000 0.023 0.000 1.237 83 I HN 0.424 nan 8.210 nan 0.000 0.421 84 S N 3.396 119.090 115.700 -0.012 0.000 2.592 84 S HA 0.545 5.015 4.470 0.001 0.000 0.271 84 S C 0.242 174.809 174.600 -0.055 0.000 1.326 84 S CA -0.646 57.533 58.200 -0.035 0.000 1.024 84 S CB 1.379 64.560 63.200 -0.033 0.000 0.921 84 S HN 0.690 nan 8.310 nan 0.000 0.527 85 A N 1.505 124.290 122.820 -0.060 0.000 2.354 85 A HA 0.489 4.809 4.320 0.001 0.000 0.269 85 A C 1.122 178.660 177.584 -0.076 0.000 1.109 85 A CA -0.317 51.674 52.037 -0.076 0.000 0.800 85 A CB 0.287 19.255 19.000 -0.054 0.000 1.045 85 A HN 0.886 nan 8.150 nan 0.000 0.489 86 S N 1.019 116.655 115.700 -0.107 0.000 2.497 86 S HA 0.234 4.705 4.470 0.001 0.000 0.221 86 S C 0.476 175.037 174.600 -0.065 0.000 1.037 86 S CA 0.459 58.607 58.200 -0.087 0.000 0.920 86 S CB -0.026 63.107 63.200 -0.111 0.000 0.800 86 S HN 0.784 nan 8.310 nan 0.000 0.505 87 K N 0.454 120.804 120.400 -0.083 0.000 2.542 87 K HA 0.555 4.876 4.320 0.001 0.000 0.259 87 K C -1.852 174.763 176.600 0.025 0.000 0.932 87 K CA -0.350 55.925 56.287 -0.019 0.000 0.820 87 K CB 2.075 34.562 32.500 -0.022 0.000 1.345 87 K HN 0.096 nan 8.250 nan 0.000 0.432 88 S N 3.238 119.003 115.700 0.110 0.000 2.500 88 S HA 0.596 5.066 4.470 0.001 0.000 0.301 88 S C -0.829 173.891 174.600 0.201 0.000 1.092 88 S CA -0.683 57.624 58.200 0.179 0.000 1.030 88 S CB 0.829 64.182 63.200 0.255 0.000 1.031 88 S HN 0.477 nan 8.310 nan 0.000 0.483 89 I N 2.905 123.616 120.570 0.236 0.000 2.476 89 I HA 0.309 4.480 4.170 0.001 0.000 0.281 89 I C -0.656 175.633 176.117 0.287 0.000 1.040 89 I CA -0.704 60.743 61.300 0.245 0.000 1.094 89 I CB 1.569 39.731 38.000 0.271 0.000 1.219 89 I HN 0.253 nan 8.210 nan 0.000 0.450 90 V N 5.088 125.102 119.914 0.167 0.000 2.649 90 V HA 0.100 4.220 4.120 0.001 0.000 0.292 90 V C 0.726 176.891 176.094 0.117 0.000 1.055 90 V CA -0.397 61.960 62.300 0.096 0.000 1.023 90 V CB 0.996 32.791 31.823 -0.047 0.000 0.992 90 V HN 0.606 nan 8.190 nan 0.000 0.480 91 H N 7.848 126.845 119.070 -0.122 0.000 3.064 91 H HA 0.001 4.558 4.556 0.002 0.000 0.329 91 H C -1.371 173.842 175.328 -0.191 0.000 1.020 91 H CA -0.799 54.975 56.048 -0.456 0.000 1.402 91 H CB 1.496 30.867 29.762 -0.652 0.000 1.379 91 H HN 0.426 nan 8.280 nan 0.000 0.594 92 P HA -0.099 nan 4.420 nan 0.000 0.219 92 P C 0.570 177.881 177.300 0.020 0.000 1.146 92 P CA 0.980 63.984 63.100 -0.160 0.000 0.808 92 P CB 0.417 31.985 31.700 -0.221 0.000 0.779 93 S N -1.943 113.896 115.700 0.232 0.000 2.602 93 S HA 0.110 4.580 4.470 0.001 0.000 0.240 93 S C 0.194 174.890 174.600 0.160 0.000 0.992 93 S CA -0.677 57.636 58.200 0.188 0.000 0.971 93 S CB -0.839 62.468 63.200 0.178 0.000 0.855 93 S HN 0.199 nan 8.310 nan 0.000 0.481 94 Y N 3.376 123.707 120.300 0.051 0.000 2.717 94 Y HA 0.104 4.654 4.550 -0.000 0.000 0.330 94 Y C 0.253 176.138 175.900 -0.025 0.000 1.217 94 Y CA 0.184 58.273 58.100 -0.018 0.000 1.506 94 Y CB 0.324 38.776 38.460 -0.012 0.000 1.268 94 Y HN 0.090 nan 8.280 nan 0.000 0.561 95 N N 3.969 122.327 118.700 -0.571 0.000 2.518 95 N HA 0.041 4.782 4.740 0.001 0.000 0.254 95 N C 0.209 175.182 175.510 -0.896 0.000 0.979 95 N CA 0.156 52.861 53.050 -0.576 0.000 0.930 95 N CB 1.437 39.757 38.487 -0.279 0.000 1.152 95 N HN 0.821 nan 8.380 nan 0.000 0.505 96 S N 2.665 117.789 115.700 -0.960 0.000 2.474 96 S HA -0.063 4.408 4.470 0.001 0.000 0.235 96 S C 1.125 175.534 174.600 -0.318 0.000 0.997 96 S CA 0.755 58.575 58.200 -0.633 0.000 0.949 96 S CB -0.205 62.822 63.200 -0.290 0.000 0.766 96 S HN 0.651 nan 8.310 nan 0.000 0.517 97 N N 1.089 119.611 118.700 -0.296 0.000 2.290 97 N HA -0.019 4.721 4.740 0.001 0.000 0.179 97 N C 1.648 176.995 175.510 -0.272 0.000 1.016 97 N CA 1.447 54.359 53.050 -0.229 0.000 0.871 97 N CB -0.027 38.352 38.487 -0.179 0.000 0.987 97 N HN 0.727 nan 8.380 nan 0.000 0.431 98 T N -1.878 112.505 114.554 -0.285 0.000 3.001 98 T HA 0.269 4.619 4.350 0.001 0.000 0.251 98 T C 0.844 175.329 174.700 -0.357 0.000 1.040 98 T CA -0.197 61.718 62.100 -0.308 0.000 0.985 98 T CB 0.190 68.938 68.868 -0.200 0.000 1.011 98 T HN 0.118 nan 8.240 nan 0.000 0.509 99 L N 0.764 121.819 121.223 -0.279 0.000 4.291 99 L HA -0.174 4.166 4.340 0.001 0.000 0.413 99 L C 0.283 177.178 176.870 0.042 0.000 1.162 99 L CA 0.119 54.902 54.840 -0.095 0.000 0.961 99 L CB -2.285 39.620 42.059 -0.257 0.000 2.095 99 L HN 0.580 nan 8.230 nan 0.000 0.838 100 N N 1.154 119.841 118.700 -0.022 0.000 2.520 100 N HA 0.150 4.891 4.740 0.001 0.000 0.273 100 N C 0.497 176.057 175.510 0.083 0.000 1.155 100 N CA 0.419 53.492 53.050 0.039 0.000 0.967 100 N CB 0.272 38.752 38.487 -0.011 0.000 1.092 100 N HN 0.350 nan 8.380 nan 0.000 0.457 101 N N 1.197 119.936 118.700 0.066 0.000 2.758 101 N HA -0.196 4.545 4.740 0.001 0.000 0.248 101 N C -1.570 173.890 175.510 -0.083 0.000 1.076 101 N CA 0.234 53.205 53.050 -0.132 0.000 0.696 101 N CB -0.735 37.580 38.487 -0.286 0.000 0.979 101 N HN 0.594 nan 8.380 nan 0.000 0.550 102 D N 1.405 121.815 120.400 0.016 0.000 2.551 102 D HA 0.397 5.037 4.640 0.001 0.000 0.223 102 D C -0.422 175.786 176.300 -0.153 0.000 1.144 102 D CA 0.182 54.188 54.000 0.010 0.000 1.025 102 D CB 0.060 40.988 40.800 0.214 0.000 1.085 102 D HN 0.457 nan 8.370 nan 0.000 0.506 103 I N 2.011 122.419 120.570 -0.270 0.000 2.841 103 I HA 0.428 4.598 4.170 0.001 0.000 0.298 103 I C -1.908 174.178 176.117 -0.053 0.000 1.304 103 I CA -0.864 60.324 61.300 -0.187 0.000 1.019 103 I CB 1.804 39.593 38.000 -0.352 0.000 1.282 103 I HN 0.176 nan 8.210 nan 0.000 0.432 104 M N 7.444 127.099 119.600 0.092 0.000 2.470 104 M HA 0.541 5.021 4.480 0.001 0.000 0.285 104 M C -2.333 174.121 176.300 0.257 0.000 1.213 104 M CA -0.647 54.775 55.300 0.203 0.000 0.901 104 M CB 2.361 35.016 32.600 0.092 0.000 1.718 104 M HN 0.540 nan 8.290 nan 0.000 0.469 105 L N 4.561 125.968 121.223 0.307 0.000 2.329 105 L HA 0.646 4.987 4.340 0.001 0.000 0.279 105 L C -1.094 175.966 176.870 0.318 0.000 1.014 105 L CA -0.740 54.272 54.840 0.287 0.000 0.814 105 L CB 2.068 44.233 42.059 0.177 0.000 1.257 105 L HN 0.673 nan 8.230 nan 0.000 0.424 106 I N 3.132 123.875 120.570 0.289 0.000 2.436 106 I HA 0.350 4.520 4.170 0.001 0.000 0.289 106 I C -0.364 175.706 176.117 -0.079 0.000 1.010 106 I CA -0.621 60.750 61.300 0.117 0.000 1.098 106 I CB 2.076 40.115 38.000 0.065 0.000 1.266 106 I HN 0.503 nan 8.210 nan 0.000 0.434 107 K N 6.994 127.152 120.400 -0.403 0.000 2.185 107 K HA 0.587 4.908 4.320 0.001 0.000 0.269 107 K C -0.939 175.374 176.600 -0.479 0.000 0.987 107 K CA -0.600 55.128 56.287 -0.931 0.000 0.865 107 K CB 1.180 32.860 32.500 -1.368 0.000 1.090 107 K HN 0.554 nan 8.250 nan 0.000 0.450 108 L N 4.720 125.689 121.223 -0.423 0.000 2.395 108 L HA 0.175 4.516 4.340 0.001 0.000 0.269 108 L C 1.411 178.159 176.870 -0.204 0.000 1.133 108 L CA -0.275 54.428 54.840 -0.228 0.000 0.812 108 L CB 0.845 42.812 42.059 -0.153 0.000 1.125 108 L HN 0.720 nan 8.230 nan 0.000 0.452 109 K N 0.796 121.118 120.400 -0.129 0.000 2.147 109 K HA -0.078 4.242 4.320 0.001 0.000 0.205 109 K C 0.503 177.052 176.600 -0.085 0.000 1.049 109 K CA 1.125 57.352 56.287 -0.100 0.000 0.936 109 K CB 0.045 32.506 32.500 -0.064 0.000 0.722 109 K HN 0.777 nan 8.250 nan 0.000 0.446 110 S N -0.913 114.743 115.700 -0.074 0.000 2.569 110 S HA 0.638 5.109 4.470 0.001 0.000 0.280 110 S C -0.760 173.809 174.600 -0.053 0.000 1.111 110 S CA -1.194 56.974 58.200 -0.054 0.000 0.887 110 S CB 2.085 65.265 63.200 -0.032 0.000 1.095 110 S HN 0.128 nan 8.310 nan 0.000 0.476 111 A N 1.305 124.102 122.820 -0.037 0.000 2.462 111 A HA 0.687 5.007 4.320 0.001 0.000 0.243 111 A C 0.762 178.341 177.584 -0.008 0.000 1.076 111 A CA -0.038 51.986 52.037 -0.022 0.000 0.773 111 A CB -0.528 18.470 19.000 -0.004 0.000 1.010 111 A HN 1.646 nan 8.150 nan 0.000 0.493 112 A N 2.039 124.861 122.820 0.004 0.000 2.332 112 A HA 0.547 4.867 4.320 0.001 0.000 0.258 112 A C 0.593 178.187 177.584 0.016 0.000 1.087 112 A CA -0.187 51.858 52.037 0.014 0.000 0.802 112 A CB 0.109 19.126 19.000 0.029 0.000 1.042 112 A HN 0.920 nan 8.150 nan 0.000 0.489 113 S N 1.159 116.866 115.700 0.013 0.000 2.399 113 S HA 0.391 4.861 4.470 0.001 0.000 0.301 113 S C -0.163 174.449 174.600 0.020 0.000 1.093 113 S CA -0.284 57.923 58.200 0.012 0.000 1.077 113 S CB -0.133 63.069 63.200 0.002 0.000 0.980 113 S HN 0.474 nan 8.310 nan 0.000 0.494 114 L N 5.567 126.805 121.223 0.026 0.000 2.367 114 L HA 0.429 4.769 4.340 0.001 0.000 0.275 114 L C 0.860 177.746 176.870 0.027 0.000 1.129 114 L CA -0.180 54.680 54.840 0.033 0.000 0.839 114 L CB 0.039 42.122 42.059 0.040 0.000 1.133 114 L HN 0.769 nan 8.230 nan 0.000 0.453 115 N N 0.196 118.913 118.700 0.029 0.000 3.522 115 N HA 0.090 4.830 4.740 0.001 0.000 0.328 115 N C 0.305 175.831 175.510 0.027 0.000 1.623 115 N CA -0.625 52.439 53.050 0.023 0.000 0.812 115 N CB 1.150 39.646 38.487 0.015 0.000 2.008 115 N HN 0.271 nan 8.380 nan 0.000 0.601 116 S N -0.493 115.219 115.700 0.021 0.000 2.382 116 S HA -0.037 4.434 4.470 0.001 0.000 0.228 116 S C 1.465 176.078 174.600 0.022 0.000 1.027 116 S CA 1.345 59.558 58.200 0.022 0.000 0.991 116 S CB -0.325 62.885 63.200 0.016 0.000 0.823 116 S HN 0.471 nan 8.310 nan 0.000 0.469 117 R N -0.136 120.375 120.500 0.019 0.000 2.254 117 R HA 0.334 4.675 4.340 0.001 0.000 0.195 117 R C -0.366 175.948 176.300 0.023 0.000 0.957 117 R CA 0.228 56.337 56.100 0.016 0.000 1.024 117 R CB 0.403 30.712 30.300 0.014 0.000 0.952 117 R HN 0.215 nan 8.270 nan 0.000 0.484 118 V N 0.606 120.540 119.914 0.033 0.000 2.380 118 V HA 0.781 4.902 4.120 0.001 0.000 0.286 118 V C -0.772 175.359 176.094 0.062 0.000 1.015 118 V CA -0.870 61.459 62.300 0.048 0.000 0.834 118 V CB 1.321 33.171 31.823 0.045 0.000 1.009 118 V HN 0.195 nan 8.190 nan 0.000 0.428 119 A N 3.525 126.398 122.820 0.089 0.000 2.539 119 A HA 0.924 5.244 4.320 0.001 0.000 0.296 119 A C -0.100 177.578 177.584 0.157 0.000 1.073 119 A CA -0.390 51.711 52.037 0.108 0.000 0.700 119 A CB 2.020 21.083 19.000 0.105 0.000 1.296 119 A HN 0.933 nan 8.150 nan 0.000 0.405 120 S N 0.197 115.972 115.700 0.126 0.000 2.632 120 S HA 0.684 5.155 4.470 0.001 0.000 0.267 120 S C -0.202 174.453 174.600 0.091 0.000 1.276 120 S CA -0.297 57.976 58.200 0.122 0.000 0.998 120 S CB 0.966 64.217 63.200 0.084 0.000 0.953 120 S HN 1.288 nan 8.310 nan 0.000 0.547 121 I N 1.063 121.641 120.570 0.014 0.000 2.441 121 I HA 0.470 4.640 4.170 0.001 0.000 0.295 121 I C -0.183 175.879 176.117 -0.092 0.000 0.994 121 I CA -0.197 61.011 61.300 -0.153 0.000 1.144 121 I CB 1.920 39.608 38.000 -0.520 0.000 1.314 121 I HN 0.787 nan 8.210 nan 0.000 0.445 122 S N 6.585 122.232 115.700 -0.087 0.000 2.580 122 S HA 0.491 4.962 4.470 0.001 0.000 0.274 122 S C -0.134 174.436 174.600 -0.050 0.000 1.329 122 S CA -0.546 57.624 58.200 -0.050 0.000 1.036 122 S CB 0.455 63.632 63.200 -0.038 0.000 0.919 122 S HN 0.477 nan 8.310 nan 0.000 0.515 123 L N 4.179 125.387 121.223 -0.025 0.000 2.395 123 L HA 0.373 4.713 4.340 0.001 0.000 0.269 123 L C -1.741 175.124 176.870 -0.007 0.000 1.133 123 L CA -1.875 52.961 54.840 -0.007 0.000 0.812 123 L CB 0.253 42.315 42.059 0.005 0.000 1.125 123 L HN 0.403 nan 8.230 nan 0.000 0.452 124 P HA 0.152 nan 4.420 nan 0.000 0.274 124 P C -0.705 176.596 177.300 0.002 0.000 1.231 124 P CA -0.332 62.767 63.100 -0.002 0.000 0.790 124 P CB 1.139 32.841 31.700 0.003 0.000 0.951 128 c N 2.486 121.065 118.600 -0.035 0.000 2.536 128 c HA 0.824 5.394 4.570 0.001 0.000 0.396 128 c C 1.528 175.563 174.090 -0.091 0.000 1.279 128 c CA 0.136 56.432 56.329 -0.055 0.000 2.148 128 c CB -0.230 42.252 42.510 -0.046 0.000 2.584 128 c HN 1.134 nan 8.230 nan 0.000 0.579 129 A N 3.729 126.462 122.820 -0.145 0.000 2.445 129 A HA 0.483 4.804 4.320 0.001 0.000 0.242 129 A C 0.575 178.050 177.584 -0.182 0.000 1.075 129 A CA 0.097 52.029 52.037 -0.176 0.000 0.777 129 A CB 0.165 19.014 19.000 -0.252 0.000 1.013 129 A HN 0.922 nan 8.150 nan 0.000 0.493 133 G N 0.470 109.222 108.800 -0.080 0.000 2.217 133 G HA2 -0.093 3.868 3.960 0.001 0.000 0.246 133 G HA3 -0.093 3.868 3.960 0.001 0.000 0.246 133 G C 0.494 175.350 174.900 -0.073 0.000 0.990 133 G CA 0.636 45.695 45.100 -0.068 0.000 0.627 133 G HN 1.697 nan 8.290 nan 0.000 0.522 134 T N 3.123 117.622 114.554 -0.091 0.000 2.870 134 T HA 0.456 4.807 4.350 0.001 0.000 0.300 134 T C 0.302 174.951 174.700 -0.085 0.000 0.989 134 T CA 0.052 62.100 62.100 -0.087 0.000 1.139 134 T CB 1.255 70.058 68.868 -0.108 0.000 0.920 134 T HN 0.295 nan 8.240 nan 0.000 0.537 135 Q N 1.825 121.591 119.800 -0.057 0.000 2.286 135 Q HA 0.344 4.685 4.340 0.001 0.000 0.257 135 Q C -0.487 175.492 176.000 -0.036 0.000 0.941 135 Q CA -0.168 55.611 55.803 -0.039 0.000 0.912 135 Q CB 1.014 29.746 28.738 -0.009 0.000 1.192 135 Q HN 0.707 nan 8.270 nan 0.000 0.410 136 c N 2.019 120.600 118.600 -0.033 0.000 2.719 136 c HA 0.640 5.211 4.570 0.001 0.000 0.327 136 c C -0.403 173.691 174.090 0.007 0.000 1.238 136 c CA -0.891 55.421 56.329 -0.027 0.000 1.727 136 c CB 1.291 43.764 42.510 -0.060 0.000 2.256 136 c HN 0.752 nan 8.230 nan 0.000 0.489 137 L N 2.312 123.546 121.223 0.018 0.000 2.305 137 L HA 0.717 5.057 4.340 0.001 0.000 0.284 137 L C -0.823 176.056 176.870 0.014 0.000 1.013 137 L CA -0.028 54.836 54.840 0.040 0.000 0.819 137 L CB 0.309 42.414 42.059 0.077 0.000 1.227 137 L HN 0.584 nan 8.230 nan 0.000 0.417 138 I N 4.218 124.779 120.570 -0.014 0.000 2.441 138 I HA 0.645 4.815 4.170 0.001 0.000 0.295 138 I C -0.270 175.807 176.117 -0.067 0.000 0.994 138 I CA -0.386 60.896 61.300 -0.030 0.000 1.144 138 I CB 2.011 39.992 38.000 -0.031 0.000 1.314 138 I HN 0.744 nan 8.210 nan 0.000 0.445 139 S N 3.211 118.866 115.700 -0.074 0.000 2.588 139 S HA 1.005 5.476 4.470 0.001 0.000 0.275 139 S C -0.536 173.946 174.600 -0.196 0.000 1.130 139 S CA -0.768 57.318 58.200 -0.189 0.000 0.855 139 S CB 2.495 65.542 63.200 -0.256 0.000 1.116 139 S HN 1.119 nan 8.310 nan 0.000 0.472 140 G N -0.261 108.336 108.800 -0.338 0.000 2.328 140 G HA2 0.402 4.363 3.960 0.001 0.000 0.295 140 G HA3 0.402 4.363 3.960 0.001 0.000 0.295 140 G C -1.399 173.286 174.900 -0.358 0.000 1.413 140 G CA -0.808 44.119 45.100 -0.288 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.546 141 W N 1.266 122.527 121.300 -0.064 0.000 3.194 141 W HA 0.387 5.050 4.660 0.004 0.000 0.408 141 W C 1.069 177.626 176.519 0.064 0.000 1.072 141 W CA -0.127 57.151 57.345 -0.113 0.000 1.953 141 W CB 0.812 30.013 29.460 -0.432 0.000 1.091 141 W HN 0.801 nan 8.180 nan 0.000 0.699 142 G N 1.206 110.165 108.800 0.265 0.000 2.653 142 G HA2 -0.070 3.891 3.960 0.001 0.000 0.265 142 G HA3 -0.070 3.891 3.960 0.001 0.000 0.265 142 G C 0.018 174.941 174.900 0.039 0.000 1.237 142 G CA -0.419 44.847 45.100 0.276 0.000 0.946 142 G HN -0.013 nan 8.290 nan 0.000 0.522 143 N N -0.920 117.661 118.700 -0.199 0.000 2.356 143 N HA 0.002 4.742 4.740 0.001 0.000 0.252 143 N C 1.460 176.824 175.510 -0.243 0.000 1.241 143 N CA 0.824 53.527 53.050 -0.579 0.000 0.861 143 N CB 0.891 39.078 38.487 -0.500 0.000 1.075 143 N HN 0.466 nan 8.380 nan 0.000 0.461 144 T N -0.758 113.661 114.554 -0.226 0.000 3.069 144 T HA 0.242 4.592 4.350 0.001 0.000 0.252 144 T C 0.119 174.766 174.700 -0.087 0.000 1.053 144 T CA 0.002 62.035 62.100 -0.113 0.000 0.964 144 T CB 0.120 68.940 68.868 -0.080 0.000 1.005 144 T HN 0.191 nan 8.240 nan 0.000 0.532 145 K N 1.854 122.191 120.400 -0.105 0.000 2.270 145 K HA 0.458 4.779 4.320 0.001 0.000 0.255 145 K C 0.978 177.551 176.600 -0.045 0.000 0.936 145 K CA -0.246 56.003 56.287 -0.063 0.000 0.809 145 K CB 1.976 34.440 32.500 -0.059 0.000 1.131 145 K HN 0.215 nan 8.250 nan 0.000 0.427 146 S N -0.069 115.617 115.700 -0.024 0.000 2.446 146 S HA 0.034 4.504 4.470 0.001 0.000 0.225 146 S C 0.497 175.094 174.600 -0.005 0.000 1.016 146 S CA 0.142 58.336 58.200 -0.010 0.000 0.943 146 S CB 0.187 63.385 63.200 -0.004 0.000 0.786 146 S HN 0.358 nan 8.310 nan 0.000 0.508 147 S N 1.058 116.753 115.700 -0.007 0.000 2.707 147 S HA 0.732 5.203 4.470 0.001 0.000 0.312 147 S C 0.228 174.826 174.600 -0.003 0.000 1.116 147 S CA -0.286 57.914 58.200 -0.000 0.000 1.078 147 S CB 1.058 64.259 63.200 0.002 0.000 0.997 147 S HN 1.070 nan 8.310 nan 0.000 0.477 148 G N 2.235 111.037 108.800 0.004 0.000 2.548 148 G HA2 0.068 4.028 3.960 0.001 0.000 0.208 148 G HA3 0.068 4.028 3.960 0.001 0.000 0.208 148 G C -0.481 174.418 174.900 -0.002 0.000 1.308 148 G CA -0.361 44.744 45.100 0.008 0.000 0.924 148 G HN 1.368 nan 8.290 nan 0.000 0.540 149 T N -3.427 111.130 114.554 0.006 0.000 2.933 149 T HA 0.812 5.163 4.350 0.001 0.000 0.305 149 T C -0.486 174.201 174.700 -0.022 0.000 1.092 149 T CA 0.393 62.484 62.100 -0.014 0.000 1.008 149 T CB 1.964 70.904 68.868 0.121 0.000 1.102 149 T HN 2.231 nan 8.240 nan 0.000 0.469 150 S N 1.832 117.441 115.700 -0.151 0.000 2.481 150 S HA 0.439 4.910 4.470 0.001 0.000 0.262 150 S C -1.912 172.573 174.600 -0.191 0.000 1.061 150 S CA -0.749 57.411 58.200 -0.066 0.000 1.039 150 S CB 0.258 63.433 63.200 -0.041 0.000 1.170 150 S HN 0.660 nan 8.310 nan 0.000 0.437 151 Y N 4.941 125.275 120.300 0.056 0.000 2.326 151 Y HA 0.507 5.058 4.550 0.002 0.000 0.337 151 Y C -1.474 174.470 175.900 0.072 0.000 1.023 151 Y CA -1.424 56.721 58.100 0.075 0.000 1.143 151 Y CB 1.035 39.547 38.460 0.088 0.000 1.183 151 Y HN 0.479 nan 8.280 nan 0.000 0.485 152 P HA 0.166 nan 4.420 nan 0.000 0.278 152 P C -0.567 176.859 177.300 0.210 0.000 1.258 152 P CA -0.315 62.876 63.100 0.152 0.000 0.811 152 P CB 1.823 33.583 31.700 0.099 0.000 1.063 153 D N -0.576 119.926 120.400 0.170 0.000 2.355 153 D HA 0.055 4.696 4.640 0.001 0.000 0.206 153 D C 0.734 177.193 176.300 0.266 0.000 1.010 153 D CA 0.653 54.747 54.000 0.156 0.000 0.875 153 D CB 0.571 41.424 40.800 0.088 0.000 0.966 153 D HN 0.249 nan 8.370 nan 0.000 0.512 154 V N -0.213 119.851 119.914 0.250 0.000 2.834 154 V HA 0.425 4.546 4.120 0.001 0.000 0.313 154 V C 0.065 176.209 176.094 0.084 0.000 1.060 154 V CA -1.262 61.187 62.300 0.248 0.000 0.989 154 V CB 1.937 33.823 31.823 0.106 0.000 1.041 154 V HN -0.159 nan 8.190 nan 0.000 0.459 155 L N 3.401 124.537 121.223 -0.144 0.000 2.499 155 L HA 0.358 4.698 4.340 0.001 0.000 0.273 155 L C 0.256 176.862 176.870 -0.440 0.000 1.195 155 L CA 0.771 55.179 54.840 -0.720 0.000 0.882 155 L CB -0.135 41.461 42.059 -0.773 0.000 1.133 155 L HN 0.727 nan 8.230 nan 0.000 0.483 156 K N 3.971 124.094 120.400 -0.462 0.000 2.156 156 K HA 0.501 4.821 4.320 0.001 0.000 0.254 156 K C -1.009 175.333 176.600 -0.431 0.000 0.950 156 K CA -0.422 55.651 56.287 -0.357 0.000 0.849 156 K CB 1.662 34.020 32.500 -0.238 0.000 1.100 156 K HN 0.599 nan 8.250 nan 0.000 0.434 157 c N 1.814 120.055 118.600 -0.599 0.000 2.614 157 c HA 0.684 5.254 4.570 0.001 0.000 0.320 157 c C -0.898 172.826 174.090 -0.610 0.000 1.200 157 c CA -0.795 55.119 56.329 -0.692 0.000 1.700 157 c CB 1.238 43.147 42.510 -1.002 0.000 2.275 157 c HN 0.730 nan 8.230 nan 0.000 0.492 158 L N 2.768 123.846 121.223 -0.242 0.000 2.464 158 L HA 0.504 4.845 4.340 0.001 0.000 0.266 158 L C -0.981 175.963 176.870 0.124 0.000 0.965 158 L CA -0.167 54.678 54.840 0.008 0.000 0.833 158 L CB 1.260 43.338 42.059 0.032 0.000 1.296 158 L HN 0.592 nan 8.230 nan 0.000 0.405 159 K N 4.286 124.830 120.400 0.239 0.000 2.234 159 K HA 0.832 5.153 4.320 0.001 0.000 0.277 159 K C -0.933 175.805 176.600 0.229 0.000 1.038 159 K CA -0.435 55.974 56.287 0.203 0.000 0.888 159 K CB 1.596 34.219 32.500 0.204 0.000 1.091 159 K HN 0.694 nan 8.250 nan 0.000 0.467 160 A N 4.705 127.590 122.820 0.108 0.000 2.488 160 A HA 0.561 4.882 4.320 0.001 0.000 0.298 160 A C -2.766 174.756 177.584 -0.104 0.000 1.044 160 A CA -1.495 50.541 52.037 -0.002 0.000 0.693 160 A CB 1.597 20.615 19.000 0.030 0.000 1.272 160 A HN 0.419 nan 8.150 nan 0.000 0.402 161 P HA 0.500 nan 4.420 nan 0.000 0.282 161 P C -0.592 176.631 177.300 -0.129 0.000 1.259 161 P CA -0.366 62.639 63.100 -0.158 0.000 0.826 161 P CB 1.063 32.657 31.700 -0.177 0.000 1.064 162 I N 1.970 122.473 120.570 -0.110 0.000 2.441 162 I HA 0.151 4.322 4.170 0.001 0.000 0.287 162 I C 0.761 176.843 176.117 -0.058 0.000 1.049 162 I CA -0.421 60.829 61.300 -0.083 0.000 1.381 162 I CB 0.256 38.117 38.000 -0.232 0.000 1.409 162 I HN 0.120 nan 8.210 nan 0.000 0.523 163 L N 5.143 126.368 121.223 0.004 0.000 2.375 163 L HA 0.368 4.709 4.340 0.001 0.000 0.268 163 L C 0.589 177.464 176.870 0.010 0.000 1.058 163 L CA -0.689 54.147 54.840 -0.006 0.000 0.803 163 L CB 1.427 43.488 42.059 0.003 0.000 1.212 163 L HN 0.640 nan 8.230 nan 0.000 0.451 164 S N -1.035 114.664 115.700 -0.001 0.000 2.572 164 S HA 0.038 4.509 4.470 0.001 0.000 0.279 164 S C 0.526 175.140 174.600 0.023 0.000 1.341 164 S CA -0.748 57.454 58.200 0.004 0.000 1.043 164 S CB 0.942 64.141 63.200 -0.002 0.000 0.887 164 S HN 0.580 nan 8.310 nan 0.000 0.516 165 D N 2.130 122.548 120.400 0.030 0.000 2.182 165 D HA -0.089 4.551 4.640 0.001 0.000 0.201 165 D C 1.896 178.215 176.300 0.030 0.000 0.986 165 D CA 1.457 55.482 54.000 0.042 0.000 0.847 165 D CB -0.411 40.415 40.800 0.043 0.000 0.942 165 D HN 0.622 nan 8.370 nan 0.000 0.467 166 S N 0.153 115.865 115.700 0.021 0.000 2.382 166 S HA -0.144 4.326 4.470 0.001 0.000 0.228 166 S C 1.970 176.579 174.600 0.016 0.000 1.027 166 S CA 0.943 59.153 58.200 0.017 0.000 0.991 166 S CB -0.165 63.042 63.200 0.011 0.000 0.823 166 S HN 0.199 nan 8.310 nan 0.000 0.469 167 S N 0.287 115.995 115.700 0.014 0.000 2.507 167 S HA -0.099 4.371 4.470 0.001 0.000 0.235 167 S C 1.710 176.317 174.600 0.012 0.000 0.988 167 S CA 1.229 59.435 58.200 0.011 0.000 0.944 167 S CB -0.505 62.699 63.200 0.006 0.000 0.762 167 S HN 0.801 nan 8.310 nan 0.000 0.526 168 c N -1.745 116.864 118.600 0.015 0.000 4.111 168 c HA 0.513 5.083 4.570 0.001 0.000 0.443 168 c C 1.740 175.842 174.090 0.020 0.000 1.586 168 c CA -0.578 55.757 56.329 0.009 0.000 2.085 168 c CB -0.610 41.895 42.510 -0.009 0.000 3.126 168 c HN 0.287 nan 8.230 nan 0.000 0.684 169 K N 1.977 122.395 120.400 0.029 0.000 2.442 169 K HA -0.052 4.268 4.320 0.001 0.000 0.198 169 K C 1.980 178.601 176.600 0.035 0.000 1.044 169 K CA 1.411 57.721 56.287 0.039 0.000 0.948 169 K CB -0.008 32.515 32.500 0.037 0.000 0.762 169 K HN 0.615 nan 8.250 nan 0.000 0.472 170 S N -0.923 114.794 115.700 0.027 0.000 2.526 170 S HA 0.211 4.681 4.470 0.001 0.000 0.220 170 S C 1.458 176.073 174.600 0.024 0.000 1.017 170 S CA 0.166 58.381 58.200 0.024 0.000 0.930 170 S CB 0.472 63.684 63.200 0.019 0.000 0.856 170 S HN 0.277 nan 8.310 nan 0.000 0.497 171 A N 0.593 123.425 122.820 0.021 0.000 2.063 171 A HA 0.456 4.776 4.320 0.001 0.000 0.211 171 A C 1.157 178.754 177.584 0.020 0.000 1.177 171 A CA 0.263 52.310 52.037 0.016 0.000 0.759 171 A CB -0.351 18.652 19.000 0.006 0.000 0.857 171 A HN 0.443 nan 8.150 nan 0.000 0.468 172 S N -0.311 115.406 115.700 0.028 0.000 2.565 172 S HA 0.362 4.833 4.470 0.001 0.000 0.274 172 S C 1.052 175.711 174.600 0.098 0.000 1.309 172 S CA 0.031 58.267 58.200 0.059 0.000 1.043 172 S CB 1.089 64.331 63.200 0.070 0.000 0.939 172 S HN 0.330 nan 8.310 nan 0.000 0.504 173 S N 3.999 119.777 115.700 0.129 0.000 2.406 173 S HA 0.162 4.633 4.470 0.001 0.000 0.224 173 S C 1.152 175.818 174.600 0.109 0.000 1.030 173 S CA 0.217 58.478 58.200 0.102 0.000 0.958 173 S CB -0.017 63.236 63.200 0.088 0.000 0.811 173 S HN 0.580 nan 8.310 nan 0.000 0.489 174 R N 0.986 121.600 120.500 0.189 0.000 2.571 174 R HA 0.314 4.655 4.340 0.001 0.000 0.259 174 R C 0.117 176.504 176.300 0.145 0.000 1.226 174 R CA -0.425 55.740 56.100 0.108 0.000 1.157 174 R CB -0.053 30.211 30.300 -0.060 0.000 1.220 174 R HN 0.174 nan 8.270 nan 0.000 0.605 175 I N 2.283 122.892 120.570 0.065 0.000 2.371 175 I HA 0.203 4.374 4.170 0.001 0.000 0.290 175 I C 0.579 176.799 176.117 0.172 0.000 1.028 175 I CA -0.166 61.184 61.300 0.083 0.000 1.345 175 I CB 0.422 38.432 38.000 0.016 0.000 1.407 175 I HN 0.316 nan 8.210 nan 0.000 0.501 176 I N 6.506 127.176 120.570 0.166 0.000 2.347 176 I HA 0.096 4.267 4.170 0.001 0.000 0.283 176 I C 0.894 177.084 176.117 0.121 0.000 1.058 176 I CA -0.370 61.040 61.300 0.183 0.000 1.202 176 I CB 1.034 39.117 38.000 0.138 0.000 1.386 176 I HN 0.617 nan 8.210 nan 0.000 0.475 177 T N 1.055 115.682 114.554 0.121 0.000 2.754 177 T HA 0.060 4.411 4.350 0.001 0.000 0.286 177 T C 1.325 176.078 174.700 0.088 0.000 0.997 177 T CA -0.372 61.779 62.100 0.084 0.000 0.982 177 T CB 1.128 70.038 68.868 0.071 0.000 1.027 177 T HN 0.595 nan 8.240 nan 0.000 0.529 178 S N 0.012 115.749 115.700 0.062 0.000 2.603 178 S HA -0.023 4.448 4.470 0.001 0.000 0.229 178 S C 0.922 175.562 174.600 0.066 0.000 0.972 178 S CA -0.125 58.109 58.200 0.056 0.000 0.935 178 S CB -0.605 62.610 63.200 0.026 0.000 0.769 178 S HN 0.698 nan 8.310 nan 0.000 0.536 179 N N 1.030 119.784 118.700 0.090 0.000 2.251 179 N HA 0.365 5.106 4.740 0.001 0.000 0.217 179 N C -0.318 175.315 175.510 0.205 0.000 1.124 179 N CA 0.254 53.382 53.050 0.129 0.000 0.843 179 N CB 0.281 38.862 38.487 0.157 0.000 1.024 179 N HN 0.561 nan 8.380 nan 0.000 0.501 180 M N 0.038 119.746 119.600 0.180 0.000 2.631 180 M HA 0.514 4.995 4.480 0.001 0.000 0.288 180 M C -1.318 175.105 176.300 0.206 0.000 1.260 180 M CA -1.100 54.287 55.300 0.145 0.000 0.842 180 M CB 2.569 35.243 32.600 0.124 0.000 1.743 180 M HN -0.077 nan 8.290 nan 0.000 0.461 181 F N -1.136 118.874 119.950 0.100 0.000 2.631 181 F HA 0.851 5.376 4.527 -0.004 0.000 0.308 181 F C -1.643 174.210 175.800 0.088 0.000 1.097 181 F CA -1.374 56.671 58.000 0.075 0.000 0.952 181 F CB 0.825 39.867 39.000 0.070 0.000 1.307 181 F HN 0.585 nan 8.300 nan 0.000 0.450 182 c N 2.256 121.051 118.600 0.325 0.000 2.366 182 c HA 0.945 5.515 4.570 0.001 0.000 0.345 182 c C 0.077 174.382 174.090 0.359 0.000 1.209 182 c CA -0.218 56.228 56.329 0.195 0.000 2.050 182 c CB 0.488 43.027 42.510 0.047 0.000 2.359 182 c HN 1.088 nan 8.230 nan 0.000 0.527 183 A N 2.204 125.226 122.820 0.336 0.000 2.476 183 A HA 0.658 4.979 4.320 0.001 0.000 0.280 183 A C -1.442 176.223 177.584 0.135 0.000 1.081 183 A CA -0.377 51.791 52.037 0.220 0.000 0.753 183 A CB 0.302 19.419 19.000 0.195 0.000 1.248 183 A HN 0.769 nan 8.150 nan 0.000 0.424 184 Y N 2.537 122.862 120.300 0.042 0.000 2.327 184 Y HA 0.325 4.879 4.550 0.006 0.000 0.336 184 Y C 1.323 177.235 175.900 0.020 0.000 1.035 184 Y CA -0.515 57.602 58.100 0.028 0.000 1.165 184 Y CB 1.082 39.557 38.460 0.025 0.000 1.181 184 Y HN 0.633 nan 8.280 nan 0.000 0.494 185 L N 1.493 122.791 121.223 0.124 0.000 2.275 185 L HA -0.131 4.210 4.340 0.001 0.000 0.215 185 L C 1.278 178.198 176.870 0.084 0.000 1.119 185 L CA 1.097 55.984 54.840 0.078 0.000 0.790 185 L CB -0.156 41.932 42.059 0.048 0.000 0.919 185 L HN 0.672 nan 8.230 nan 0.000 0.443 186 E N 0.363 120.631 120.200 0.114 0.000 2.347 186 E HA 0.109 4.459 4.350 0.001 0.000 0.196 186 E C 0.864 177.501 176.600 0.061 0.000 1.008 186 E CA 0.558 57.004 56.400 0.076 0.000 0.852 186 E CB -0.021 29.721 29.700 0.071 0.000 0.783 186 E HN 0.379 nan 8.360 nan 0.000 0.505 187 G N 1.763 110.617 108.800 0.089 0.000 3.445 187 G HA2 -0.257 3.704 3.960 0.001 0.000 0.680 187 G HA3 -0.257 3.704 3.960 0.001 0.000 0.680 187 G C -0.943 173.972 174.900 0.025 0.000 0.972 187 G CA -0.335 44.801 45.100 0.061 0.000 0.798 187 G HN 0.137 nan 8.290 nan 0.000 0.461 188 K N 0.514 120.900 120.400 -0.023 0.000 7.219 188 K HA -0.020 4.301 4.320 0.001 0.000 0.683 188 K C -0.289 176.391 176.600 0.135 0.000 2.548 188 K CA 1.651 57.942 56.287 0.007 0.000 1.868 188 K CB -0.083 32.327 32.500 -0.150 0.000 1.932 188 K HN 1.178 nan 8.250 nan 0.000 0.297 189 D N -0.082 120.383 120.400 0.108 0.000 2.807 189 D HA 0.227 4.868 4.640 0.001 0.000 0.279 189 D C -1.055 175.304 176.300 0.098 0.000 1.247 189 D CA 0.177 54.252 54.000 0.125 0.000 0.749 189 D CB 1.093 41.944 40.800 0.085 0.000 1.264 189 D HN 0.343 nan 8.370 nan 0.000 0.421 190 S N -0.282 115.493 115.700 0.125 0.000 2.645 190 S HA 0.773 5.243 4.470 0.001 0.000 0.266 190 S C 0.122 174.764 174.600 0.069 0.000 1.258 190 S CA -0.455 57.812 58.200 0.111 0.000 0.990 190 S CB 1.468 64.782 63.200 0.190 0.000 0.967 190 S HN 0.747 nan 8.310 nan 0.000 0.556 191 c N -0.243 118.403 118.600 0.076 0.000 3.316 191 c HA 0.460 5.030 4.570 0.001 0.000 0.360 191 c C -0.981 173.183 174.090 0.123 0.000 1.560 191 c CA -0.512 55.859 56.329 0.070 0.000 1.229 191 c CB 1.235 43.761 42.510 0.027 0.000 1.823 191 c HN 0.987 nan 8.230 nan 0.000 0.440 192 Q N 0.517 120.400 119.800 0.138 0.000 2.304 192 Q HA 0.325 4.666 4.340 0.001 0.000 0.315 192 Q C 1.045 177.235 176.000 0.316 0.000 1.075 192 Q CA 2.026 57.962 55.803 0.220 0.000 0.988 192 Q CB 0.342 29.222 28.738 0.236 0.000 1.146 192 Q HN 1.784 nan 8.270 nan 0.000 0.383 193 G N 4.516 113.513 108.800 0.328 0.000 2.213 193 G HA2 -0.211 3.750 3.960 0.001 0.000 0.236 193 G HA3 -0.211 3.750 3.960 0.001 0.000 0.236 193 G C 0.423 175.554 174.900 0.386 0.000 0.991 193 G CA 0.280 45.620 45.100 0.399 0.000 0.629 193 G HN 0.668 nan 8.290 nan 0.000 0.517 194 D N 0.903 121.469 120.400 0.278 0.000 2.354 194 D HA 0.200 4.841 4.640 0.001 0.000 0.209 194 D C 1.339 177.757 176.300 0.197 0.000 1.015 194 D CA 0.646 54.781 54.000 0.226 0.000 0.867 194 D CB 0.154 41.051 40.800 0.162 0.000 0.933 194 D HN 0.352 nan 8.370 nan 0.000 0.520 195 S N -0.338 115.484 115.700 0.203 0.000 2.573 195 S HA 0.251 4.721 4.470 0.001 0.000 0.297 195 S C 1.580 176.218 174.600 0.063 0.000 1.280 195 S CA 0.916 59.225 58.200 0.180 0.000 1.061 195 S CB 0.795 64.165 63.200 0.285 0.000 0.812 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.104 110.932 108.800 0.046 0.000 2.225 196 G HA2 -0.204 3.756 3.960 0.001 0.000 0.254 196 G HA3 -0.204 3.756 3.960 0.001 0.000 0.254 196 G C 0.461 175.405 174.900 0.073 0.000 0.988 196 G CA 0.037 45.141 45.100 0.008 0.000 0.625 196 G HN 1.152 nan 8.290 nan 0.000 0.527 197 G N 0.888 109.755 108.800 0.113 0.000 2.667 197 G HA2 0.553 4.513 3.960 0.001 0.000 0.250 197 G HA3 0.553 4.513 3.960 0.001 0.000 0.250 197 G C -1.745 173.234 174.900 0.132 0.000 1.212 197 G CA -0.067 45.109 45.100 0.126 0.000 0.874 197 G HN 0.398 nan 8.290 nan 0.000 0.561 198 P HA 0.372 nan 4.420 nan 0.000 0.284 198 P C -0.930 176.422 177.300 0.087 0.000 1.258 198 P CA -0.467 62.715 63.100 0.138 0.000 0.824 198 P CB 1.999 33.842 31.700 0.239 0.000 1.038 199 V N 2.932 122.874 119.914 0.048 0.000 2.409 199 V HA 0.211 4.332 4.120 0.001 0.000 0.290 199 V C 0.068 176.168 176.094 0.010 0.000 1.017 199 V CA -0.644 61.646 62.300 -0.016 0.000 0.841 199 V CB 1.899 33.672 31.823 -0.082 0.000 1.003 199 V HN 0.268 nan 8.190 nan 0.000 0.426 200 V N 4.313 124.227 119.914 0.001 0.000 2.417 200 V HA 0.570 4.691 4.120 0.001 0.000 0.291 200 V C -0.228 175.848 176.094 -0.030 0.000 1.024 200 V CA -0.284 61.995 62.300 -0.034 0.000 0.861 200 V CB 1.612 33.408 31.823 -0.046 0.000 0.985 200 V HN 1.006 nan 8.190 nan 0.000 0.436 201 c N 2.272 120.841 118.600 -0.052 0.000 2.698 201 c HA 0.608 5.179 4.570 0.001 0.000 0.309 201 c C 0.926 174.982 174.090 -0.057 0.000 1.186 201 c CA -0.799 55.495 56.329 -0.058 0.000 1.474 201 c CB 1.063 43.515 42.510 -0.097 0.000 2.020 201 c HN 0.970 nan 8.230 nan 0.000 0.474 202 S N 0.591 116.264 115.700 -0.044 0.000 3.521 202 S HA -0.128 4.343 4.470 0.001 0.000 0.328 202 S C 1.224 175.802 174.600 -0.036 0.000 1.165 202 S CA 1.863 60.040 58.200 -0.038 0.000 0.941 202 S CB -1.526 61.646 63.200 -0.047 0.000 0.951 202 S HN 2.626 nan 8.310 nan 0.000 0.539 203 G N -0.624 108.155 108.800 -0.035 0.000 2.162 203 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 203 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 203 G C -0.021 174.834 174.900 -0.075 0.000 0.976 203 G CA 0.963 46.038 45.100 -0.040 0.000 0.655 203 G HN 0.581 nan 8.290 nan 0.000 0.533 210 Q N 2.360 122.184 119.800 0.039 0.000 2.392 210 Q HA 0.512 4.852 4.340 0.001 0.000 0.219 210 Q C 0.574 176.751 176.000 0.295 0.000 0.895 210 Q CA 0.838 56.698 55.803 0.096 0.000 0.929 210 Q CB 1.791 30.516 28.738 -0.021 0.000 1.077 210 Q HN 0.792 nan 8.270 nan 0.000 0.532 211 G N 0.061 109.029 108.800 0.279 0.000 2.695 211 G HA2 0.668 4.629 3.960 0.001 0.000 0.290 211 G HA3 0.668 4.629 3.960 0.001 0.000 0.290 211 G C -1.439 173.561 174.900 0.167 0.000 1.410 211 G CA -0.594 44.690 45.100 0.306 0.000 0.844 211 G HN 0.015 nan 8.290 nan 0.000 0.478 212 I N 0.522 121.190 120.570 0.163 0.000 2.498 212 I HA 0.266 4.436 4.170 0.001 0.000 0.290 212 I C -0.057 176.212 176.117 0.255 0.000 1.032 212 I CA -1.070 60.329 61.300 0.164 0.000 1.073 212 I CB 2.412 40.478 38.000 0.110 0.000 1.251 212 I HN 0.153 nan 8.210 nan 0.000 0.426 213 V N 5.118 125.208 119.914 0.292 0.000 2.475 213 V HA -0.038 4.082 4.120 0.001 0.000 0.292 213 V C 0.889 177.084 176.094 0.169 0.000 1.003 213 V CA 0.779 63.263 62.300 0.307 0.000 1.120 213 V CB 0.693 32.675 31.823 0.265 0.000 0.937 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.400 121.112 115.700 0.020 0.000 2.942 214 S HA 0.325 4.796 4.470 0.001 0.000 0.220 214 S C 0.096 174.847 174.600 0.252 0.000 0.945 214 S CA 0.084 58.412 58.200 0.213 0.000 0.851 214 S CB 0.488 63.819 63.200 0.219 0.000 0.820 214 S HN 0.874 nan 8.310 nan 0.000 0.624 215 W N -0.236 120.950 121.300 -0.190 0.000 2.923 215 W HA 0.647 5.313 4.660 0.010 0.000 0.373 215 W C -0.452 175.949 176.519 -0.197 0.000 1.205 215 W CA -0.469 56.771 57.345 -0.175 0.000 1.180 215 W CB 0.296 29.658 29.460 -0.163 0.000 1.477 215 W HN 0.572 nan 8.180 nan 0.000 0.581 216 G N 0.119 108.976 108.800 0.094 0.000 2.356 216 G HA2 0.425 4.385 3.960 0.001 0.000 0.294 216 G HA3 0.425 4.385 3.960 0.001 0.000 0.294 216 G C -2.030 172.953 174.900 0.138 0.000 1.423 216 G CA -0.192 44.843 45.100 -0.109 0.000 0.806 216 G HN 0.673 nan 8.290 nan 0.000 0.527 220 c N 0.977 119.590 118.600 0.022 0.000 3.359 220 c HA 0.793 5.363 4.570 0.001 0.000 0.194 220 c C -0.441 173.659 174.090 0.017 0.000 1.659 220 c CA -0.610 55.729 56.329 0.017 0.000 1.338 220 c CB -0.828 41.691 42.510 0.015 0.000 2.109 220 c HN 0.588 nan 8.230 nan 0.000 0.518 221 Q N 0.385 120.199 119.800 0.023 0.000 2.889 221 Q HA 0.159 4.499 4.340 0.001 0.000 0.262 221 Q C -1.138 174.878 176.000 0.027 0.000 0.966 221 Q CA -0.400 55.416 55.803 0.022 0.000 0.858 221 Q CB 1.132 29.882 28.738 0.020 0.000 1.845 221 Q HN 0.573 nan 8.270 nan 0.000 0.464 222 K N 1.841 122.257 120.400 0.025 0.000 2.448 222 K HA 0.075 4.396 4.320 0.001 0.000 0.278 222 K C 0.103 176.719 176.600 0.027 0.000 1.009 222 K CA 0.359 56.664 56.287 0.029 0.000 0.995 222 K CB 0.261 32.776 32.500 0.025 0.000 0.917 222 K HN 0.588 nan 8.250 nan 0.000 0.481 223 N N 2.399 121.117 118.700 0.030 0.000 2.708 223 N HA -0.159 4.582 4.740 0.001 0.000 0.251 223 N C -1.255 174.263 175.510 0.013 0.000 1.123 223 N CA 1.000 54.063 53.050 0.023 0.000 0.739 223 N CB -0.407 38.092 38.487 0.021 0.000 1.113 223 N HN 0.566 nan 8.380 nan 0.000 0.561 224 K N -0.111 120.295 120.400 0.009 0.000 2.920 224 K HA 0.295 4.616 4.320 0.001 0.000 0.175 224 K C -2.355 174.225 176.600 -0.034 0.000 1.099 224 K CA -1.009 55.270 56.287 -0.013 0.000 0.939 224 K CB 2.051 34.551 32.500 0.001 0.000 1.148 224 K HN 0.136 nan 8.250 nan 0.000 0.613 225 P HA 0.110 nan 4.420 nan 0.000 0.274 225 P C 0.409 177.613 177.300 -0.159 0.000 1.246 225 P CA -0.174 62.900 63.100 -0.044 0.000 0.795 225 P CB 0.901 32.592 31.700 -0.015 0.000 1.006 226 G N -0.141 108.573 108.800 -0.144 0.000 2.527 226 G HA2 0.406 4.366 3.960 0.001 0.000 0.248 226 G HA3 0.406 4.366 3.960 0.001 0.000 0.248 226 G C -0.552 173.917 174.900 -0.718 0.000 1.231 226 G CA -0.395 44.444 45.100 -0.436 0.000 0.838 226 G HN 0.347 nan 8.290 nan 0.000 0.570 227 V N 1.635 120.866 119.914 -1.138 0.000 2.483 227 V HA 0.489 4.609 4.120 0.001 0.000 0.295 227 V C -0.934 174.440 176.094 -1.200 0.000 1.035 227 V CA -0.542 61.093 62.300 -1.109 0.000 0.896 227 V CB 1.003 31.850 31.823 -1.626 0.000 0.986 227 V HN 0.632 nan 8.190 nan 0.000 0.447 228 Y N 0.625 120.559 120.300 -0.611 0.000 2.512 228 Y HA 0.464 5.012 4.550 -0.004 0.000 0.348 228 Y C 0.700 176.310 175.900 -0.483 0.000 0.990 228 Y CA -0.902 56.831 58.100 -0.611 0.000 1.033 228 Y CB 1.868 39.726 38.460 -1.003 0.000 1.259 228 Y HN 0.525 nan 8.280 nan 0.000 0.461 229 T N 2.620 117.154 114.554 -0.034 0.000 2.853 229 T HA 0.054 4.405 4.350 0.001 0.000 0.298 229 T C 0.068 174.886 174.700 0.196 0.000 0.978 229 T CA -0.414 61.742 62.100 0.094 0.000 1.152 229 T CB 0.123 69.039 68.868 0.079 0.000 0.914 229 T HN 0.380 nan 8.240 nan 0.000 0.539 230 K N 4.021 124.627 120.400 0.344 0.000 2.171 230 K HA 0.196 4.516 4.320 0.001 0.000 0.274 230 K C 1.112 177.974 176.600 0.436 0.000 1.110 230 K CA -0.331 56.235 56.287 0.466 0.000 0.952 230 K CB -0.141 32.594 32.500 0.390 0.000 1.309 230 K HN 0.395 nan 8.250 nan 0.000 0.414 231 V N 3.108 123.263 119.914 0.402 0.000 2.453 231 V HA -0.379 3.741 4.120 0.001 0.000 0.252 231 V C 2.348 178.613 176.094 0.284 0.000 1.068 231 V CA 1.989 64.516 62.300 0.378 0.000 1.070 231 V CB -1.072 30.899 31.823 0.247 0.000 0.664 231 V HN 0.995 nan 8.190 nan 0.000 0.461 232 c N 0.524 119.227 118.600 0.173 0.000 2.409 232 c HA -0.102 4.469 4.570 0.001 0.000 0.284 232 c C 2.199 176.308 174.090 0.031 0.000 1.354 232 c CA 0.754 57.134 56.329 0.085 0.000 1.787 232 c CB -1.646 40.888 42.510 0.039 0.000 1.900 232 c HN 0.610 nan 8.230 nan 0.000 0.520 233 N N -0.127 118.545 118.700 -0.046 0.000 2.467 233 N HA 0.059 4.799 4.740 0.001 0.000 0.184 233 N C 0.627 175.909 175.510 -0.380 0.000 1.106 233 N CA 0.892 53.785 53.050 -0.262 0.000 0.892 233 N CB -0.297 37.922 38.487 -0.447 0.000 0.969 233 N HN 0.743 nan 8.380 nan 0.000 0.454 234 Y N -0.729 119.657 120.300 0.143 0.000 2.481 234 Y HA 0.240 4.790 4.550 -0.001 0.000 0.247 234 Y C 1.891 177.944 175.900 0.255 0.000 1.151 234 Y CA -0.284 57.961 58.100 0.241 0.000 1.238 234 Y CB 0.160 38.792 38.460 0.287 0.000 1.179 234 Y HN -0.214 nan 8.280 nan 0.000 0.524 235 V N -0.876 119.183 119.914 0.241 0.000 2.332 235 V HA -0.302 3.818 4.120 0.001 0.000 0.248 235 V C 2.172 178.338 176.094 0.119 0.000 1.055 235 V CA 2.373 64.764 62.300 0.151 0.000 1.038 235 V CB -0.681 31.190 31.823 0.081 0.000 0.651 235 V HN 0.358 nan 8.190 nan 0.000 0.450 236 S N -1.394 114.385 115.700 0.131 0.000 2.356 236 S HA -0.254 4.216 4.470 0.001 0.000 0.223 236 S C 1.512 176.195 174.600 0.139 0.000 1.032 236 S CA 1.880 60.142 58.200 0.104 0.000 1.005 236 S CB -0.455 62.804 63.200 0.099 0.000 0.867 236 S HN 0.810 nan 8.310 nan 0.000 0.449 237 W N 2.274 123.612 121.300 0.062 0.000 2.358 237 W HA -0.038 4.622 4.660 0.000 0.000 0.303 237 W C 1.653 178.170 176.519 -0.002 0.000 1.208 237 W CA 0.928 58.305 57.345 0.053 0.000 1.274 237 W CB -0.545 29.008 29.460 0.155 0.000 1.138 237 W HN 0.194 nan 8.180 nan 0.000 0.515 238 I N 0.908 121.406 120.570 -0.119 0.000 2.142 238 I HA -0.355 3.815 4.170 0.001 0.000 0.240 238 I C 2.450 178.303 176.117 -0.439 0.000 1.078 238 I CA 1.842 62.880 61.300 -0.437 0.000 1.343 238 I CB -0.653 37.267 38.000 -0.134 0.000 1.046 238 I HN -0.061 nan 8.210 nan 0.000 0.405 239 K N 0.358 120.616 120.400 -0.236 0.000 2.057 239 K HA -0.214 4.107 4.320 0.001 0.000 0.207 239 K C 2.181 178.635 176.600 -0.244 0.000 1.049 239 K CA 1.406 57.563 56.287 -0.217 0.000 0.931 239 K CB -0.171 32.263 32.500 -0.110 0.000 0.714 239 K HN 0.407 nan 8.250 nan 0.000 0.440 240 Q N -0.156 119.517 119.800 -0.212 0.000 2.084 240 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 240 Q C 2.078 177.916 176.000 -0.271 0.000 0.978 240 Q CA 1.713 57.407 55.803 -0.181 0.000 0.844 240 Q CB -0.108 28.572 28.738 -0.097 0.000 0.898 240 Q HN 0.309 nan 8.270 nan 0.000 0.426 241 T N 1.305 115.581 114.554 -0.463 0.000 2.737 241 T HA -0.070 4.280 4.350 0.001 0.000 0.265 241 T C 1.852 176.216 174.700 -0.560 0.000 1.038 241 T CA 0.887 62.667 62.100 -0.534 0.000 1.144 241 T CB -0.121 68.216 68.868 -0.885 0.000 0.866 241 T HN 0.200 nan 8.240 nan 0.000 0.434 242 I N 1.248 121.357 120.570 -0.768 0.000 2.614 242 I HA -0.067 4.104 4.170 0.001 0.000 0.258 242 I C 2.640 178.540 176.117 -0.361 0.000 1.189 242 I CA 0.602 61.347 61.300 -0.924 0.000 1.462 242 I CB -0.299 37.049 38.000 -1.088 0.000 1.092 242 I HN 0.181 nan 8.210 nan 0.000 0.442 243 A N -0.554 122.111 122.820 -0.258 0.000 2.167 243 A HA 0.005 4.326 4.320 0.001 0.000 0.214 243 A C 2.000 179.547 177.584 -0.061 0.000 1.151 243 A CA 1.017 52.981 52.037 -0.122 0.000 0.735 243 A CB -0.110 18.825 19.000 -0.109 0.000 0.802 243 A HN 0.336 nan 8.150 nan 0.000 0.467 244 S N -0.111 115.548 115.700 -0.069 0.000 2.730 244 S HA 0.253 4.723 4.470 0.001 0.000 0.244 244 S C 0.109 174.733 174.600 0.040 0.000 1.022 244 S CA -0.638 57.553 58.200 -0.014 0.000 1.014 244 S CB 0.051 63.233 63.200 -0.029 0.000 0.963 244 S HN 0.549 nan 8.310 nan 0.000 0.540 245 N N 0.000 118.764 118.700 0.107 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.194 53.050 0.239 0.000 0.885 245 N CB 0.000 38.696 38.487 0.348 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667