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 1f0t_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 4.045 123.963 119.914 0.007 0.000 2.427 17 V HA 0.682 4.802 4.120 -0.001 0.000 0.286 17 V C 1.124 177.222 176.094 0.006 0.000 1.034 17 V CA 0.515 62.817 62.300 0.002 0.000 0.893 17 V CB 1.284 33.114 31.823 0.012 0.000 0.982 17 V HN 1.148 nan 8.190 nan 0.000 0.452 18 G N 3.576 112.374 108.800 -0.004 0.000 2.160 18 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.251 18 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.251 18 G C 0.471 175.381 174.900 0.017 0.000 1.008 18 G CA 0.230 45.327 45.100 -0.006 0.000 0.724 18 G HN 1.288 nan 8.290 nan 0.000 0.514 19 G N -0.766 108.041 108.800 0.012 0.000 2.606 19 G HA2 0.874 4.833 3.960 -0.001 0.000 0.262 19 G HA3 0.874 4.833 3.960 -0.001 0.000 0.262 19 G C -0.327 174.625 174.900 0.087 0.000 1.394 19 G CA -0.399 44.710 45.100 0.015 0.000 1.044 19 G HN 1.299 nan 8.290 nan 0.000 0.553 20 Y N -3.297 116.983 120.300 -0.032 0.000 2.609 20 Y HA 0.675 5.225 4.550 -0.001 0.000 0.342 20 Y C -0.161 175.713 175.900 -0.043 0.000 1.058 20 Y CA -1.412 56.669 58.100 -0.032 0.000 1.055 20 Y CB 0.587 39.031 38.460 -0.027 0.000 1.292 20 Y HN 0.407 nan 8.280 nan 0.000 0.476 21 T N 1.663 116.272 114.554 0.092 0.000 2.799 21 T HA 0.078 4.428 4.350 -0.001 0.000 0.296 21 T C 0.853 175.575 174.700 0.036 0.000 0.947 21 T CA -0.245 61.855 62.100 -0.001 0.000 1.141 21 T CB 0.243 69.134 68.868 0.040 0.000 0.891 21 T HN 0.920 nan 8.240 nan 0.000 0.533 22 c N 2.707 121.229 118.600 -0.129 0.000 2.413 22 c HA 0.313 4.882 4.570 -0.001 0.000 0.276 22 c C 1.698 175.805 174.090 0.028 0.000 1.236 22 c CA 0.535 56.816 56.329 -0.080 0.000 1.735 22 c CB -1.624 40.771 42.510 -0.192 0.000 2.031 22 c HN 1.242 nan 8.230 nan 0.000 0.474 23 G N -0.844 107.956 108.800 0.000 0.000 2.885 23 G HA2 0.441 4.400 3.960 -0.001 0.000 0.685 23 G HA3 0.441 4.400 3.960 -0.001 0.000 0.685 23 G C -0.486 174.415 174.900 0.001 0.000 1.216 23 G CA -0.477 44.634 45.100 0.019 0.000 0.790 23 G HN 1.071 nan 8.290 nan 0.000 0.631 24 A N 2.377 125.207 122.820 0.016 0.000 2.580 24 A HA 0.435 4.754 4.320 -0.001 0.000 0.244 24 A C 1.511 179.101 177.584 0.011 0.000 1.045 24 A CA 1.205 53.255 52.037 0.022 0.000 0.761 24 A CB -0.193 18.826 19.000 0.031 0.000 0.962 24 A HN 2.026 nan 8.150 nan 0.000 0.512 25 N N 0.975 119.680 118.700 0.007 0.000 2.693 25 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 25 N C 0.856 176.349 175.510 -0.029 0.000 1.119 25 N CA 1.616 54.662 53.050 -0.007 0.000 0.717 25 N CB -1.738 36.755 38.487 0.011 0.000 1.071 25 N HN 1.076 nan 8.380 nan 0.000 0.555 26 T N -4.060 110.466 114.554 -0.045 0.000 3.100 26 T HA 0.243 4.592 4.350 -0.001 0.000 0.253 26 T C 0.775 175.422 174.700 -0.088 0.000 1.118 26 T CA 0.264 62.341 62.100 -0.038 0.000 1.058 26 T CB 0.456 69.317 68.868 -0.011 0.000 0.953 26 T HN 0.035 nan 8.240 nan 0.000 0.515 27 V N 3.343 123.142 119.914 -0.192 0.000 2.383 27 V HA 0.297 4.417 4.120 -0.001 0.000 0.261 27 V C -1.689 174.120 176.094 -0.476 0.000 0.987 27 V CA -1.667 60.368 62.300 -0.443 0.000 0.853 27 V CB 1.248 32.766 31.823 -0.509 0.000 1.095 27 V HN 0.122 nan 8.190 nan 0.000 0.461 28 P HA -0.154 nan 4.420 nan 0.000 0.222 28 P C 1.064 178.328 177.300 -0.059 0.000 1.147 28 P CA 1.334 64.373 63.100 -0.103 0.000 0.790 28 P CB 0.057 31.770 31.700 0.021 0.000 0.780 29 Y N -1.353 118.973 120.300 0.044 0.000 2.482 29 Y HA 0.370 4.919 4.550 -0.001 0.000 0.270 29 Y C 1.199 177.137 175.900 0.064 0.000 1.152 29 Y CA -1.072 57.059 58.100 0.052 0.000 1.292 29 Y CB -1.332 37.154 38.460 0.044 0.000 1.070 29 Y HN -0.136 nan 8.280 nan 0.000 0.528 30 Q N 2.008 121.665 119.800 -0.239 0.000 2.313 30 Q HA 0.428 4.768 4.340 -0.001 0.000 0.266 30 Q C -1.171 174.908 176.000 0.132 0.000 0.989 30 Q CA -0.105 55.664 55.803 -0.057 0.000 0.890 30 Q CB 1.055 29.657 28.738 -0.227 0.000 1.200 30 Q HN 0.247 nan 8.270 nan 0.000 0.396 31 V N 3.119 123.153 119.914 0.201 0.000 2.864 31 V HA 0.612 4.731 4.120 -0.001 0.000 0.314 31 V C -0.838 175.406 176.094 0.251 0.000 1.073 31 V CA -0.728 61.687 62.300 0.191 0.000 0.956 31 V CB 2.321 34.208 31.823 0.106 0.000 1.023 31 V HN 0.830 nan 8.190 nan 0.000 0.435 32 S N 3.807 119.555 115.700 0.081 0.000 2.478 32 S HA 0.662 5.132 4.470 -0.001 0.000 0.312 32 S C -0.969 173.493 174.600 -0.230 0.000 1.094 32 S CA -0.610 57.566 58.200 -0.040 0.000 1.081 32 S CB 0.586 63.561 63.200 -0.375 0.000 1.007 32 S HN 0.544 nan 8.310 nan 0.000 0.475 33 L N 5.416 126.371 121.223 -0.446 0.000 2.276 33 L HA 0.514 4.853 4.340 -0.001 0.000 0.286 33 L C 0.630 177.025 176.870 -0.792 0.000 1.061 33 L CA -0.596 53.843 54.840 -0.669 0.000 0.807 33 L CB 0.867 42.320 42.059 -1.010 0.000 1.177 33 L HN 0.675 nan 8.230 nan 0.000 0.429 38 G N 0.549 109.223 108.800 -0.209 0.000 2.179 38 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.220 38 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.220 38 G C -0.199 174.772 174.900 0.117 0.000 0.990 38 G CA 0.613 45.701 45.100 -0.019 0.000 0.646 38 G HN 2.057 nan 8.290 nan 0.000 0.517 39 Y N -2.621 117.651 120.300 -0.047 0.000 2.687 39 Y HA 0.667 5.221 4.550 0.006 0.000 0.338 39 Y C -0.595 175.305 175.900 0.000 0.000 1.189 39 Y CA -1.389 56.685 58.100 -0.043 0.000 1.097 39 Y CB 0.076 38.506 38.460 -0.049 0.000 1.342 39 Y HN 0.489 nan 8.280 nan 0.000 0.461 40 H N 2.483 121.522 119.070 -0.053 0.000 2.722 40 H HA 0.405 4.960 4.556 -0.002 0.000 0.328 40 H C -0.103 175.250 175.328 0.041 0.000 1.067 40 H CA 0.180 56.131 56.048 -0.162 0.000 1.447 40 H CB 0.658 30.281 29.762 -0.232 0.000 1.469 40 H HN 0.667 nan 8.280 nan 0.000 0.544 41 F N 1.080 120.590 119.950 -0.733 0.000 2.834 41 F HA 0.451 4.977 4.527 -0.001 0.000 0.332 41 F C -0.585 174.970 175.800 -0.408 0.000 1.056 41 F CA -0.681 57.083 58.000 -0.393 0.000 1.178 41 F CB 0.075 38.944 39.000 -0.219 0.000 1.037 41 F HN 0.480 nan 8.300 nan 0.000 0.580 42 c N 0.493 118.409 118.600 -1.141 0.000 3.312 42 c HA 0.749 5.319 4.570 -0.001 0.000 0.332 42 c C 0.559 174.414 174.090 -0.392 0.000 1.340 42 c CA -0.526 55.462 56.329 -0.569 0.000 1.265 42 c CB 1.164 43.393 42.510 -0.469 0.000 1.563 42 c HN 0.711 nan 8.230 nan 0.000 0.471 43 G N -0.104 108.675 108.800 -0.036 0.000 2.613 43 G HA2 0.858 4.817 3.960 -0.001 0.000 0.303 43 G HA3 0.858 4.817 3.960 -0.001 0.000 0.303 43 G C -0.309 174.610 174.900 0.031 0.000 1.312 43 G CA 0.138 45.312 45.100 0.124 0.000 1.036 43 G HN 1.486 nan 8.290 nan 0.000 0.513 44 G N -1.886 106.971 108.800 0.094 0.000 2.506 44 G HA2 0.522 4.481 3.960 -0.001 0.000 0.292 44 G HA3 0.522 4.481 3.960 -0.001 0.000 0.292 44 G C -1.411 173.573 174.900 0.140 0.000 1.425 44 G CA -0.289 44.860 45.100 0.083 0.000 0.788 44 G HN 0.888 nan 8.290 nan 0.000 0.490 45 S N -0.671 115.118 115.700 0.149 0.000 2.532 45 S HA 0.538 5.008 4.470 -0.001 0.000 0.299 45 S C -0.845 173.860 174.600 0.175 0.000 1.105 45 S CA -0.497 57.826 58.200 0.204 0.000 1.018 45 S CB 1.742 65.052 63.200 0.184 0.000 1.021 45 S HN 0.747 nan 8.310 nan 0.000 0.483 46 L N 4.791 126.134 121.223 0.199 0.000 2.315 46 L HA 0.452 4.791 4.340 -0.001 0.000 0.283 46 L C 0.608 177.567 176.870 0.148 0.000 1.089 46 L CA 0.140 55.079 54.840 0.165 0.000 0.833 46 L CB 0.126 42.279 42.059 0.157 0.000 1.170 46 L HN 0.818 nan 8.230 nan 0.000 0.442 47 I N 1.171 121.825 120.570 0.140 0.000 3.941 47 I HA 0.418 4.588 4.170 -0.001 0.000 0.321 47 I C -0.124 176.053 176.117 0.101 0.000 1.284 47 I CA -0.157 61.204 61.300 0.101 0.000 1.226 47 I CB -0.113 37.936 38.000 0.082 0.000 1.045 47 I HN 0.691 nan 8.210 nan 0.000 0.420 48 N N -0.438 118.346 118.700 0.141 0.000 3.227 48 N HA 0.051 4.791 4.740 -0.001 0.000 0.241 48 N C 0.389 175.983 175.510 0.140 0.000 1.480 48 N CA -0.098 53.032 53.050 0.133 0.000 0.886 48 N CB 0.649 39.219 38.487 0.139 0.000 1.406 48 N HN -0.087 nan 8.380 nan 0.000 0.514 49 S N -1.272 114.495 115.700 0.110 0.000 2.465 49 S HA -0.212 4.258 4.470 -0.001 0.000 0.241 49 S C 0.944 175.580 174.600 0.059 0.000 1.000 49 S CA 1.653 59.901 58.200 0.079 0.000 0.964 49 S CB -0.353 62.883 63.200 0.059 0.000 0.763 49 S HN 0.681 nan 8.310 nan 0.000 0.512 50 Q N -1.408 118.445 119.800 0.088 0.000 2.140 50 Q HA 0.319 4.658 4.340 -0.001 0.000 0.227 50 Q C -1.315 174.550 176.000 -0.224 0.000 0.798 50 Q CA -0.398 55.365 55.803 -0.067 0.000 0.987 50 Q CB 0.755 29.430 28.738 -0.105 0.000 1.161 50 Q HN 0.662 nan 8.270 nan 0.000 0.480 51 W N -0.070 121.238 121.300 0.014 0.000 2.785 51 W HA 0.592 5.252 4.660 -0.001 0.000 0.333 51 W C -0.922 175.613 176.519 0.026 0.000 1.062 51 W CA -0.659 56.694 57.345 0.013 0.000 1.233 51 W CB 1.551 31.010 29.460 -0.001 0.000 1.413 51 W HN -0.330 nan 8.180 nan 0.000 0.489 52 V N 3.400 123.474 119.914 0.267 0.000 2.680 52 V HA 0.565 4.685 4.120 -0.001 0.000 0.309 52 V C -0.611 175.602 176.094 0.198 0.000 1.052 52 V CA -1.133 61.276 62.300 0.182 0.000 0.908 52 V CB 1.850 33.732 31.823 0.099 0.000 1.001 52 V HN 0.276 nan 8.190 nan 0.000 0.431 53 V N 3.285 123.294 119.914 0.157 0.000 2.435 53 V HA 0.756 4.875 4.120 -0.001 0.000 0.290 53 V C 0.136 176.290 176.094 0.100 0.000 1.030 53 V CA 0.148 62.533 62.300 0.140 0.000 0.881 53 V CB 1.669 33.567 31.823 0.126 0.000 0.983 53 V HN 0.980 nan 8.190 nan 0.000 0.445 54 S N 2.837 118.583 115.700 0.076 0.000 2.880 54 S HA 0.886 5.355 4.470 -0.001 0.000 0.308 54 S C -0.700 173.891 174.600 -0.015 0.000 1.195 54 S CA 0.104 58.319 58.200 0.024 0.000 0.866 54 S CB 1.710 64.909 63.200 -0.003 0.000 1.254 54 S HN 1.107 nan 8.310 nan 0.000 0.571 55 A N 0.534 123.301 122.820 -0.087 0.000 2.306 55 A HA 0.765 5.085 4.320 -0.001 0.000 0.314 55 A C 1.115 178.574 177.584 -0.208 0.000 1.164 55 A CA 0.125 52.067 52.037 -0.157 0.000 0.822 55 A CB 0.557 19.392 19.000 -0.276 0.000 1.130 55 A HN 1.319 nan 8.150 nan 0.000 0.496 56 A N 1.081 123.739 122.820 -0.270 0.000 1.933 56 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 56 A C 1.733 179.061 177.584 -0.426 0.000 1.175 56 A CA 1.791 53.544 52.037 -0.473 0.000 0.628 56 A CB -1.013 17.371 19.000 -1.027 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -2.266 116.634 119.070 -0.282 0.000 2.563 57 H HA 0.008 4.563 4.556 -0.002 0.000 0.272 57 H C 1.317 176.691 175.328 0.077 0.000 1.005 57 H CA 1.129 57.171 56.048 -0.011 0.000 1.171 57 H CB -0.513 29.330 29.762 0.134 0.000 1.351 57 H HN 0.409 nan 8.280 nan 0.000 0.602 58 c N 0.609 119.114 118.600 -0.159 0.000 2.696 58 c HA 0.070 4.639 4.570 -0.001 0.000 0.264 58 c C 0.933 175.109 174.090 0.142 0.000 1.288 58 c CA -0.621 55.718 56.329 0.016 0.000 1.717 58 c CB -1.717 40.755 42.510 -0.063 0.000 1.893 58 c HN 0.598 nan 8.230 nan 0.000 0.577 59 Y N 3.397 123.697 120.300 -0.001 0.000 2.811 59 Y HA 0.236 4.786 4.550 -0.001 0.000 0.334 59 Y C 0.360 176.254 175.900 -0.011 0.000 1.247 59 Y CA 1.047 59.152 58.100 0.008 0.000 1.526 59 Y CB 0.125 38.570 38.460 -0.024 0.000 1.284 59 Y HN 0.329 nan 8.280 nan 0.000 0.586 60 K N 3.596 123.300 120.400 -1.159 0.000 2.625 60 K HA 0.399 4.719 4.320 -0.001 0.000 0.284 60 K C -1.453 174.623 176.600 -0.873 0.000 0.984 60 K CA -0.441 55.320 56.287 -0.877 0.000 0.865 60 K CB 1.110 33.242 32.500 -0.614 0.000 1.468 60 K HN 0.709 nan 8.250 nan 0.000 0.407 61 S N 0.165 115.558 115.700 -0.512 0.000 2.652 61 S HA 0.590 5.059 4.470 -0.001 0.000 0.270 61 S C 0.701 175.170 174.600 -0.218 0.000 1.243 61 S CA 0.309 58.337 58.200 -0.286 0.000 0.999 61 S CB 1.061 64.189 63.200 -0.119 0.000 0.973 61 S HN 1.416 nan 8.310 nan 0.000 0.544 62 G N 0.733 109.448 108.800 -0.140 0.000 2.324 62 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.292 62 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.292 62 G C -0.305 174.522 174.900 -0.121 0.000 1.079 62 G CA 0.011 45.041 45.100 -0.116 0.000 1.026 62 G HN 0.794 nan 8.290 nan 0.000 0.506 63 I N -0.036 120.476 120.570 -0.097 0.000 2.353 63 I HA 0.370 4.540 4.170 -0.001 0.000 0.293 63 I C 0.540 176.614 176.117 -0.071 0.000 0.992 63 I CA -0.433 60.837 61.300 -0.050 0.000 1.268 63 I CB 1.733 39.725 38.000 -0.013 0.000 1.387 63 I HN 0.328 nan 8.210 nan 0.000 0.478 64 Q N 5.854 125.595 119.800 -0.098 0.000 2.333 64 Q HA 0.452 4.792 4.340 -0.001 0.000 0.268 64 Q C -1.590 174.310 176.000 -0.167 0.000 1.007 64 Q CA -0.712 55.012 55.803 -0.132 0.000 0.810 64 Q CB 2.070 30.699 28.738 -0.182 0.000 1.264 64 Q HN 0.473 nan 8.270 nan 0.000 0.452 65 V N 4.999 124.842 119.914 -0.118 0.000 2.461 65 V HA 0.393 4.512 4.120 -0.001 0.000 0.275 65 V C -0.040 176.003 176.094 -0.085 0.000 1.047 65 V CA -0.295 61.942 62.300 -0.105 0.000 0.955 65 V CB 1.091 32.883 31.823 -0.052 0.000 0.988 65 V HN 0.714 nan 8.190 nan 0.000 0.471 66 R N 5.255 125.684 120.500 -0.119 0.000 2.310 66 R HA 0.647 4.986 4.340 -0.001 0.000 0.324 66 R C -1.108 175.228 176.300 0.060 0.000 0.955 66 R CA -0.563 55.511 56.100 -0.044 0.000 0.830 66 R CB 1.379 31.505 30.300 -0.291 0.000 1.154 66 R HN 0.537 nan 8.270 nan 0.000 0.458 70 E N 0.128 120.427 120.200 0.166 0.000 2.283 70 E HA 0.454 4.804 4.350 -0.001 0.000 0.271 70 E C -0.007 176.782 176.600 0.315 0.000 1.031 70 E CA -0.321 56.192 56.400 0.187 0.000 0.868 70 E CB 2.639 32.376 29.700 0.061 0.000 1.094 70 E HN 0.174 nan 8.360 nan 0.000 0.401 71 D N 0.196 120.755 120.400 0.266 0.000 3.001 71 D HA -0.058 4.581 4.640 -0.001 0.000 0.183 71 D C -0.245 176.258 176.300 0.339 0.000 1.502 71 D CA -0.081 54.099 54.000 0.301 0.000 1.490 71 D CB 0.259 41.148 40.800 0.148 0.000 1.274 71 D HN 0.236 nan 8.370 nan 0.000 0.269 72 N N 1.244 120.045 118.700 0.169 0.000 2.415 72 N HA 0.113 4.853 4.740 -0.001 0.000 0.246 72 N C 1.092 176.607 175.510 0.009 0.000 1.078 72 N CA -0.104 53.013 53.050 0.112 0.000 0.942 72 N CB 0.654 39.185 38.487 0.073 0.000 1.140 72 N HN 0.421 nan 8.380 nan 0.000 0.501 73 I N 0.417 120.910 120.570 -0.129 0.000 3.176 73 I HA 0.058 4.228 4.170 -0.001 0.000 0.275 73 I C 0.587 176.617 176.117 -0.146 0.000 1.298 73 I CA 0.560 61.681 61.300 -0.299 0.000 1.445 73 I CB -0.078 37.504 38.000 -0.696 0.000 1.075 73 I HN 0.206 nan 8.210 nan 0.000 0.482 74 N N 0.670 119.334 118.700 -0.060 0.000 2.220 74 N HA 0.253 4.993 4.740 -0.001 0.000 0.195 74 N C -0.181 175.334 175.510 0.009 0.000 1.123 74 N CA 0.302 53.339 53.050 -0.021 0.000 0.874 74 N CB 1.722 40.206 38.487 -0.004 0.000 0.995 74 N HN 0.191 nan 8.380 nan 0.000 0.498 75 V N 1.162 121.087 119.914 0.019 0.000 2.709 75 V HA 0.327 4.446 4.120 -0.001 0.000 0.308 75 V C -0.136 175.981 176.094 0.038 0.000 1.062 75 V CA -0.853 61.464 62.300 0.029 0.000 0.901 75 V CB 2.925 34.763 31.823 0.026 0.000 1.003 75 V HN -0.291 nan 8.190 nan 0.000 0.425 76 V N 4.310 124.243 119.914 0.032 0.000 2.389 76 V HA 0.249 4.368 4.120 -0.001 0.000 0.264 76 V C 0.801 176.893 176.094 -0.004 0.000 1.049 76 V CA 0.092 62.398 62.300 0.010 0.000 0.932 76 V CB 0.664 32.475 31.823 -0.020 0.000 1.011 76 V HN 1.072 nan 8.190 nan 0.000 0.475 77 E N 3.573 123.772 120.200 -0.001 0.000 2.511 77 E HA 0.483 4.833 4.350 -0.001 0.000 0.209 77 E C 0.866 177.459 176.600 -0.012 0.000 0.986 77 E CA 0.337 56.737 56.400 0.000 0.000 0.974 77 E CB 1.024 30.734 29.700 0.017 0.000 1.030 77 E HN 0.879 nan 8.360 nan 0.000 0.490 78 G N 1.534 110.315 108.800 -0.031 0.000 2.617 78 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.686 78 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.686 78 G C -0.105 174.776 174.900 -0.031 0.000 1.214 78 G CA -0.446 44.629 45.100 -0.041 0.000 0.796 78 G HN 0.046 nan 8.290 nan 0.000 0.654 79 N N -1.506 117.169 118.700 -0.041 0.000 2.980 79 N HA -0.139 4.600 4.740 -0.001 0.000 0.213 79 N C 0.467 175.961 175.510 -0.028 0.000 0.892 79 N CA 2.028 55.064 53.050 -0.024 0.000 1.025 79 N CB -0.910 37.578 38.487 0.002 0.000 1.030 79 N HN 0.943 nan 8.380 nan 0.000 0.585 80 E N 1.157 121.317 120.200 -0.067 0.000 2.373 80 E HA 0.375 4.725 4.350 -0.001 0.000 0.263 80 E C 0.095 176.606 176.600 -0.148 0.000 1.073 80 E CA 0.391 56.745 56.400 -0.076 0.000 0.894 80 E CB 0.688 30.292 29.700 -0.160 0.000 1.008 80 E HN 0.112 nan 8.360 nan 0.000 0.420 81 Q N 1.619 121.404 119.800 -0.024 0.000 2.275 81 Q HA 0.328 4.667 4.340 -0.001 0.000 0.266 81 Q C -1.415 174.731 176.000 0.243 0.000 1.002 81 Q CA -0.592 55.208 55.803 -0.005 0.000 0.761 81 Q CB 1.170 29.925 28.738 0.028 0.000 1.255 81 Q HN 0.367 nan 8.270 nan 0.000 0.446 82 F N 3.617 123.546 119.950 -0.035 0.000 2.388 82 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 82 F C 0.050 175.824 175.800 -0.043 0.000 1.122 82 F CA -1.164 56.809 58.000 -0.045 0.000 1.056 82 F CB 0.671 39.643 39.000 -0.048 0.000 1.155 82 F HN 0.334 nan 8.300 nan 0.000 0.461 83 I N 1.892 122.537 120.570 0.126 0.000 2.533 83 I HA 0.264 4.433 4.170 -0.001 0.000 0.290 83 I C -0.029 176.083 176.117 -0.008 0.000 1.056 83 I CA -0.598 60.727 61.300 0.042 0.000 1.057 83 I CB 2.202 40.211 38.000 0.015 0.000 1.240 83 I HN 0.310 nan 8.210 nan 0.000 0.423 84 S N 3.464 119.153 115.700 -0.020 0.000 2.585 84 S HA 0.478 4.948 4.470 -0.001 0.000 0.273 84 S C 0.260 174.823 174.600 -0.062 0.000 1.339 84 S CA -0.627 57.547 58.200 -0.043 0.000 1.028 84 S CB 1.207 64.385 63.200 -0.037 0.000 0.906 84 S HN 0.681 nan 8.310 nan 0.000 0.528 85 A N 1.864 124.644 122.820 -0.067 0.000 2.366 85 A HA 0.419 4.739 4.320 -0.001 0.000 0.272 85 A C 1.263 178.801 177.584 -0.078 0.000 1.135 85 A CA -0.316 51.673 52.037 -0.080 0.000 0.804 85 A CB 0.172 19.136 19.000 -0.059 0.000 1.064 85 A HN 0.894 nan 8.150 nan 0.000 0.499 86 S N 1.820 117.453 115.700 -0.112 0.000 2.406 86 S HA 0.103 4.572 4.470 -0.001 0.000 0.224 86 S C 0.548 175.107 174.600 -0.067 0.000 1.030 86 S CA 0.877 59.020 58.200 -0.095 0.000 0.958 86 S CB -0.371 62.751 63.200 -0.130 0.000 0.811 86 S HN 0.937 nan 8.310 nan 0.000 0.489 87 K N -0.393 119.959 120.400 -0.079 0.000 2.578 87 K HA 0.631 4.951 4.320 -0.001 0.000 0.269 87 K C -1.766 174.854 176.600 0.034 0.000 0.941 87 K CA -0.689 55.594 56.287 -0.007 0.000 0.847 87 K CB 1.509 34.009 32.500 0.000 0.000 1.397 87 K HN -0.078 nan 8.250 nan 0.000 0.422 88 S N 1.959 117.739 115.700 0.133 0.000 2.519 88 S HA 0.528 4.998 4.470 -0.001 0.000 0.309 88 S C -0.617 174.100 174.600 0.195 0.000 1.100 88 S CA -0.789 57.535 58.200 0.206 0.000 1.059 88 S CB 0.478 63.889 63.200 0.350 0.000 1.008 88 S HN 0.502 nan 8.310 nan 0.000 0.478 89 I N 3.248 123.945 120.570 0.213 0.000 2.405 89 I HA 0.300 4.469 4.170 -0.001 0.000 0.280 89 I C -0.473 175.782 176.117 0.230 0.000 1.027 89 I CA -0.694 60.726 61.300 0.200 0.000 1.161 89 I CB 1.209 39.346 38.000 0.229 0.000 1.300 89 I HN 0.248 nan 8.210 nan 0.000 0.463 90 V N 5.358 125.334 119.914 0.104 0.000 2.649 90 V HA 0.056 4.176 4.120 -0.001 0.000 0.292 90 V C 0.755 176.934 176.094 0.140 0.000 1.055 90 V CA -0.399 61.935 62.300 0.055 0.000 1.023 90 V CB 0.926 32.680 31.823 -0.116 0.000 0.992 90 V HN 0.590 nan 8.190 nan 0.000 0.480 91 H N 7.171 126.227 119.070 -0.024 0.000 3.034 91 H HA 0.016 4.571 4.556 -0.001 0.000 0.324 91 H C -1.655 173.657 175.328 -0.028 0.000 1.015 91 H CA -0.987 54.942 56.048 -0.199 0.000 1.429 91 H CB 1.524 30.987 29.762 -0.499 0.000 1.429 91 H HN 0.413 nan 8.280 nan 0.000 0.585 92 P HA -0.090 nan 4.420 nan 0.000 0.221 92 P C 0.756 178.110 177.300 0.091 0.000 1.145 92 P CA 1.133 64.221 63.100 -0.020 0.000 0.795 92 P CB 0.389 32.051 31.700 -0.062 0.000 0.775 93 S N -2.565 113.295 115.700 0.266 0.000 2.572 93 S HA 0.091 4.560 4.470 -0.001 0.000 0.228 93 S C 0.175 174.880 174.600 0.175 0.000 0.963 93 S CA -0.569 57.763 58.200 0.219 0.000 0.939 93 S CB -0.810 62.523 63.200 0.222 0.000 0.804 93 S HN 0.133 nan 8.310 nan 0.000 0.480 94 Y N 3.782 124.134 120.300 0.086 0.000 2.620 94 Y HA 0.259 4.808 4.550 -0.002 0.000 0.330 94 Y C 0.030 175.928 175.900 -0.003 0.000 1.186 94 Y CA -0.440 57.666 58.100 0.009 0.000 1.467 94 Y CB 0.180 38.650 38.460 0.016 0.000 1.262 94 Y HN 0.033 nan 8.280 nan 0.000 0.550 95 N N 3.623 121.929 118.700 -0.657 0.000 2.479 95 N HA 0.095 4.834 4.740 -0.001 0.000 0.261 95 N C 0.215 175.186 175.510 -0.898 0.000 0.979 95 N CA 0.176 52.854 53.050 -0.618 0.000 0.930 95 N CB 1.407 39.716 38.487 -0.296 0.000 1.172 95 N HN 0.765 nan 8.380 nan 0.000 0.499 96 S N 2.820 118.000 115.700 -0.866 0.000 2.447 96 S HA -0.079 4.390 4.470 -0.001 0.000 0.233 96 S C 1.172 175.595 174.600 -0.294 0.000 1.006 96 S CA 0.811 58.698 58.200 -0.522 0.000 0.957 96 S CB -0.221 62.857 63.200 -0.203 0.000 0.773 96 S HN 0.659 nan 8.310 nan 0.000 0.507 97 N N 1.275 119.810 118.700 -0.276 0.000 2.250 97 N HA -0.029 4.711 4.740 -0.001 0.000 0.181 97 N C 1.743 177.097 175.510 -0.259 0.000 1.017 97 N CA 1.537 54.456 53.050 -0.219 0.000 0.866 97 N CB -0.099 38.286 38.487 -0.170 0.000 0.985 97 N HN 0.733 nan 8.380 nan 0.000 0.429 98 T N -2.044 112.349 114.554 -0.268 0.000 3.001 98 T HA 0.266 4.615 4.350 -0.001 0.000 0.251 98 T C 0.858 175.374 174.700 -0.306 0.000 1.040 98 T CA -0.201 61.734 62.100 -0.276 0.000 0.985 98 T CB 0.169 68.929 68.868 -0.180 0.000 1.011 98 T HN 0.125 nan 8.240 nan 0.000 0.509 99 L N 0.311 121.375 121.223 -0.263 0.000 4.291 99 L HA -0.165 4.175 4.340 -0.001 0.000 0.413 99 L C 0.057 176.950 176.870 0.039 0.000 1.162 99 L CA 0.103 54.884 54.840 -0.099 0.000 0.961 99 L CB -2.166 39.761 42.059 -0.222 0.000 2.095 99 L HN 0.403 nan 8.230 nan 0.000 0.838 100 N N 1.497 120.179 118.700 -0.031 0.000 2.518 100 N HA 0.190 4.929 4.740 -0.001 0.000 0.266 100 N C 0.586 176.134 175.510 0.064 0.000 1.196 100 N CA 0.926 53.993 53.050 0.028 0.000 0.947 100 N CB 0.304 38.781 38.487 -0.017 0.000 1.098 100 N HN 0.273 nan 8.380 nan 0.000 0.450 101 N N 0.422 119.158 118.700 0.060 0.000 2.758 101 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 101 N C -1.550 173.946 175.510 -0.023 0.000 1.076 101 N CA 0.375 53.370 53.050 -0.091 0.000 0.696 101 N CB -0.879 37.462 38.487 -0.244 0.000 0.979 101 N HN 0.570 nan 8.380 nan 0.000 0.550 102 D N 1.352 121.785 120.400 0.055 0.000 2.551 102 D HA 0.360 5.000 4.640 -0.001 0.000 0.223 102 D C -0.452 175.776 176.300 -0.120 0.000 1.144 102 D CA 0.193 54.241 54.000 0.079 0.000 1.025 102 D CB 0.010 40.949 40.800 0.231 0.000 1.085 102 D HN 0.465 nan 8.370 nan 0.000 0.506 103 I N 1.926 122.355 120.570 -0.234 0.000 2.752 103 I HA 0.435 4.605 4.170 -0.001 0.000 0.295 103 I C -1.747 174.324 176.117 -0.077 0.000 1.219 103 I CA -0.892 60.279 61.300 -0.214 0.000 1.030 103 I CB 1.785 39.508 38.000 -0.461 0.000 1.259 103 I HN 0.145 nan 8.210 nan 0.000 0.423 104 M N 7.109 126.736 119.600 0.045 0.000 2.470 104 M HA 0.537 5.016 4.480 -0.001 0.000 0.285 104 M C -2.373 174.063 176.300 0.226 0.000 1.213 104 M CA -0.659 54.734 55.300 0.155 0.000 0.901 104 M CB 2.064 34.708 32.600 0.074 0.000 1.718 104 M HN 0.473 nan 8.290 nan 0.000 0.469 105 L N 4.525 125.927 121.223 0.299 0.000 2.329 105 L HA 0.658 4.997 4.340 -0.001 0.000 0.279 105 L C -0.873 176.198 176.870 0.336 0.000 1.014 105 L CA -0.311 54.724 54.840 0.324 0.000 0.814 105 L CB 1.834 44.060 42.059 0.279 0.000 1.257 105 L HN 0.673 nan 8.230 nan 0.000 0.424 106 I N 2.959 123.707 120.570 0.297 0.000 2.436 106 I HA 0.362 4.531 4.170 -0.001 0.000 0.289 106 I C -0.158 175.887 176.117 -0.120 0.000 1.010 106 I CA -0.759 60.604 61.300 0.105 0.000 1.098 106 I CB 1.792 39.823 38.000 0.051 0.000 1.266 106 I HN 0.474 nan 8.210 nan 0.000 0.434 107 K N 7.082 127.204 120.400 -0.463 0.000 2.211 107 K HA 0.545 4.865 4.320 -0.001 0.000 0.275 107 K C -0.838 175.467 176.600 -0.491 0.000 1.024 107 K CA -0.586 55.110 56.287 -0.985 0.000 0.887 107 K CB 1.031 32.763 32.500 -1.281 0.000 1.084 107 K HN 0.551 nan 8.250 nan 0.000 0.463 108 L N 4.419 125.387 121.223 -0.425 0.000 2.397 108 L HA 0.139 4.479 4.340 -0.001 0.000 0.271 108 L C 1.645 178.394 176.870 -0.201 0.000 1.148 108 L CA -0.115 54.588 54.840 -0.228 0.000 0.825 108 L CB 0.827 42.794 42.059 -0.153 0.000 1.117 108 L HN 0.768 nan 8.230 nan 0.000 0.456 109 K N 1.107 121.430 120.400 -0.128 0.000 2.103 109 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 109 K C 0.503 177.054 176.600 -0.082 0.000 1.048 109 K CA 1.228 57.457 56.287 -0.097 0.000 0.930 109 K CB 0.236 32.699 32.500 -0.063 0.000 0.716 109 K HN 0.776 nan 8.250 nan 0.000 0.444 110 S N -1.417 114.241 115.700 -0.071 0.000 2.569 110 S HA 0.656 5.126 4.470 -0.001 0.000 0.280 110 S C -0.769 173.802 174.600 -0.048 0.000 1.111 110 S CA -0.941 57.229 58.200 -0.051 0.000 0.887 110 S CB 1.886 65.068 63.200 -0.030 0.000 1.095 110 S HN 0.202 nan 8.310 nan 0.000 0.476 111 A N 1.302 124.103 122.820 -0.033 0.000 2.498 111 A HA 0.656 4.975 4.320 -0.001 0.000 0.239 111 A C 0.786 178.367 177.584 -0.005 0.000 1.068 111 A CA 0.032 52.058 52.037 -0.017 0.000 0.766 111 A CB -0.601 18.399 19.000 -0.000 0.000 1.003 111 A HN 1.693 nan 8.150 nan 0.000 0.497 112 A N 1.690 124.514 122.820 0.007 0.000 2.332 112 A HA 0.530 4.850 4.320 -0.001 0.000 0.258 112 A C 0.705 178.301 177.584 0.020 0.000 1.087 112 A CA 0.089 52.136 52.037 0.017 0.000 0.802 112 A CB 0.254 19.273 19.000 0.032 0.000 1.042 112 A HN 1.130 nan 8.150 nan 0.000 0.489 113 S N 1.292 117.003 115.700 0.017 0.000 2.409 113 S HA 0.430 4.900 4.470 -0.001 0.000 0.308 113 S C -0.158 174.456 174.600 0.023 0.000 1.080 113 S CA -0.464 57.745 58.200 0.015 0.000 1.081 113 S CB -0.916 62.288 63.200 0.006 0.000 1.009 113 S HN 0.469 nan 8.310 nan 0.000 0.502 114 L N 5.639 126.879 121.223 0.029 0.000 2.380 114 L HA 0.402 4.742 4.340 -0.001 0.000 0.273 114 L C 0.404 177.291 176.870 0.029 0.000 1.138 114 L CA -0.373 54.489 54.840 0.036 0.000 0.832 114 L CB 0.246 42.330 42.059 0.042 0.000 1.124 114 L HN 0.768 nan 8.230 nan 0.000 0.454 115 N N -0.864 117.856 118.700 0.032 0.000 3.526 115 N HA 0.151 4.890 4.740 -0.001 0.000 0.328 115 N C 0.277 175.806 175.510 0.031 0.000 1.601 115 N CA -0.211 52.855 53.050 0.026 0.000 0.834 115 N CB 0.226 38.724 38.487 0.019 0.000 1.983 115 N HN 0.279 nan 8.380 nan 0.000 0.579 116 S N -0.706 115.010 115.700 0.026 0.000 2.402 116 S HA -0.048 4.421 4.470 -0.001 0.000 0.229 116 S C 1.421 176.038 174.600 0.028 0.000 1.021 116 S CA 0.845 59.062 58.200 0.027 0.000 0.974 116 S CB -0.396 62.817 63.200 0.021 0.000 0.800 116 S HN 0.524 nan 8.310 nan 0.000 0.484 117 R N 0.254 120.769 120.500 0.025 0.000 2.280 117 R HA 0.361 4.700 4.340 -0.001 0.000 0.195 117 R C -0.667 175.651 176.300 0.030 0.000 0.935 117 R CA 0.177 56.291 56.100 0.023 0.000 1.033 117 R CB 0.545 30.857 30.300 0.020 0.000 0.964 117 R HN 0.240 nan 8.270 nan 0.000 0.489 118 V N 0.669 120.606 119.914 0.039 0.000 2.462 118 V HA 0.716 4.835 4.120 -0.001 0.000 0.288 118 V C -0.834 175.300 176.094 0.066 0.000 1.020 118 V CA -0.813 61.518 62.300 0.052 0.000 0.857 118 V CB 1.430 33.282 31.823 0.048 0.000 1.013 118 V HN 0.175 nan 8.190 nan 0.000 0.431 119 A N 3.459 126.335 122.820 0.093 0.000 2.587 119 A HA 0.957 5.277 4.320 -0.001 0.000 0.293 119 A C -0.171 177.507 177.584 0.156 0.000 1.087 119 A CA -0.315 51.788 52.037 0.109 0.000 0.692 119 A CB 2.068 21.131 19.000 0.106 0.000 1.291 119 A HN 0.987 nan 8.150 nan 0.000 0.407 120 S N -0.015 115.761 115.700 0.126 0.000 2.672 120 S HA 0.724 5.193 4.470 -0.001 0.000 0.276 120 S C -0.266 174.387 174.600 0.089 0.000 1.207 120 S CA -0.347 57.927 58.200 0.124 0.000 1.002 120 S CB 1.056 64.309 63.200 0.090 0.000 0.998 120 S HN 1.243 nan 8.310 nan 0.000 0.542 121 I N 1.119 121.701 120.570 0.019 0.000 2.493 121 I HA 0.470 4.639 4.170 -0.001 0.000 0.298 121 I C -0.151 175.914 176.117 -0.086 0.000 0.998 121 I CA -0.193 61.020 61.300 -0.145 0.000 1.137 121 I CB 1.968 39.675 38.000 -0.488 0.000 1.310 121 I HN 0.805 nan 8.210 nan 0.000 0.445 122 S N 6.470 122.117 115.700 -0.089 0.000 2.580 122 S HA 0.475 4.944 4.470 -0.001 0.000 0.274 122 S C -0.122 174.449 174.600 -0.048 0.000 1.329 122 S CA -0.557 57.613 58.200 -0.050 0.000 1.036 122 S CB 0.436 63.611 63.200 -0.041 0.000 0.919 122 S HN 0.461 nan 8.310 nan 0.000 0.515 123 L N 3.951 125.161 121.223 -0.021 0.000 2.418 123 L HA 0.389 4.729 4.340 -0.001 0.000 0.265 123 L C -1.833 175.033 176.870 -0.006 0.000 1.143 123 L CA -2.011 52.827 54.840 -0.003 0.000 0.809 123 L CB 0.416 42.482 42.059 0.012 0.000 1.124 123 L HN 0.394 nan 8.230 nan 0.000 0.456 124 P HA 0.160 nan 4.420 nan 0.000 0.277 124 P C -0.695 176.605 177.300 -0.000 0.000 1.240 124 P CA -0.351 62.746 63.100 -0.005 0.000 0.798 124 P CB 0.994 32.691 31.700 -0.004 0.000 0.979 128 c N 1.978 120.552 118.600 -0.044 0.000 2.604 128 c HA 0.824 5.393 4.570 -0.001 0.000 0.396 128 c C 1.473 175.502 174.090 -0.102 0.000 1.282 128 c CA 0.185 56.471 56.329 -0.072 0.000 2.292 128 c CB -0.124 42.347 42.510 -0.066 0.000 2.633 128 c HN 1.123 nan 8.230 nan 0.000 0.620 129 A N 2.620 125.342 122.820 -0.163 0.000 2.302 129 A HA 0.588 4.908 4.320 -0.001 0.000 0.285 129 A C 0.386 177.865 177.584 -0.175 0.000 1.105 129 A CA -0.062 51.870 52.037 -0.176 0.000 0.816 129 A CB 0.292 19.150 19.000 -0.237 0.000 1.067 129 A HN 0.889 nan 8.150 nan 0.000 0.489 133 G N 0.300 109.060 108.800 -0.066 0.000 2.241 133 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.244 133 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.244 133 G C 0.512 175.374 174.900 -0.062 0.000 0.998 133 G CA 0.625 45.691 45.100 -0.057 0.000 0.621 133 G HN 1.741 nan 8.290 nan 0.000 0.519 134 T N 1.799 116.305 114.554 -0.080 0.000 2.853 134 T HA 0.441 4.790 4.350 -0.001 0.000 0.298 134 T C 0.344 175.000 174.700 -0.074 0.000 0.978 134 T CA 0.437 62.489 62.100 -0.080 0.000 1.152 134 T CB 1.414 70.217 68.868 -0.108 0.000 0.914 134 T HN 0.388 nan 8.240 nan 0.000 0.539 135 Q N 1.855 121.627 119.800 -0.048 0.000 2.286 135 Q HA 0.406 4.745 4.340 -0.001 0.000 0.257 135 Q C -0.830 175.154 176.000 -0.026 0.000 0.941 135 Q CA -0.008 55.778 55.803 -0.029 0.000 0.912 135 Q CB 0.371 29.108 28.738 -0.002 0.000 1.192 135 Q HN 0.810 nan 8.270 nan 0.000 0.410 136 c N 2.387 120.974 118.600 -0.022 0.000 2.971 136 c HA 0.695 5.264 4.570 -0.001 0.000 0.310 136 c C -1.132 172.966 174.090 0.014 0.000 1.285 136 c CA -1.078 55.241 56.329 -0.018 0.000 1.593 136 c CB 1.186 43.666 42.510 -0.051 0.000 2.076 136 c HN 0.820 nan 8.230 nan 0.000 0.472 137 L N 2.015 123.254 121.223 0.026 0.000 2.305 137 L HA 0.756 5.095 4.340 -0.001 0.000 0.284 137 L C -0.916 175.969 176.870 0.025 0.000 1.013 137 L CA -0.009 54.860 54.840 0.047 0.000 0.819 137 L CB 0.478 42.587 42.059 0.082 0.000 1.227 137 L HN 0.601 nan 8.230 nan 0.000 0.417 138 I N 4.177 124.745 120.570 -0.003 0.000 2.441 138 I HA 0.669 4.839 4.170 -0.001 0.000 0.295 138 I C -0.280 175.804 176.117 -0.056 0.000 0.994 138 I CA -0.250 61.043 61.300 -0.013 0.000 1.144 138 I CB 2.027 40.023 38.000 -0.007 0.000 1.314 138 I HN 0.755 nan 8.210 nan 0.000 0.445 139 S N 3.035 118.695 115.700 -0.067 0.000 2.588 139 S HA 1.009 5.479 4.470 -0.001 0.000 0.275 139 S C -0.545 173.937 174.600 -0.196 0.000 1.130 139 S CA -0.726 57.361 58.200 -0.189 0.000 0.855 139 S CB 2.366 65.409 63.200 -0.262 0.000 1.116 139 S HN 1.141 nan 8.310 nan 0.000 0.472 140 G N -0.400 108.190 108.800 -0.350 0.000 2.316 140 G HA2 0.393 4.353 3.960 -0.001 0.000 0.296 140 G HA3 0.393 4.353 3.960 -0.001 0.000 0.296 140 G C -1.532 173.138 174.900 -0.383 0.000 1.399 140 G CA -0.805 44.117 45.100 -0.296 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.300 122.554 121.300 -0.076 0.000 3.015 141 W HA 0.411 5.070 4.660 -0.002 0.000 0.429 141 W C 0.996 177.556 176.519 0.069 0.000 0.976 141 W CA -0.143 57.112 57.345 -0.150 0.000 2.086 141 W CB 0.903 30.029 29.460 -0.556 0.000 1.125 141 W HN 0.808 nan 8.180 nan 0.000 0.721 142 G N 1.086 110.069 108.800 0.306 0.000 2.588 142 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.278 142 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.278 142 G C 0.039 175.022 174.900 0.139 0.000 1.307 142 G CA -0.446 44.869 45.100 0.358 0.000 1.016 142 G HN -0.058 nan 8.290 nan 0.000 0.503 143 N N -0.616 118.033 118.700 -0.084 0.000 2.356 143 N HA -0.015 4.724 4.740 -0.001 0.000 0.252 143 N C 1.487 176.905 175.510 -0.154 0.000 1.241 143 N CA 0.794 53.611 53.050 -0.388 0.000 0.861 143 N CB 0.936 39.215 38.487 -0.348 0.000 1.075 143 N HN 0.480 nan 8.380 nan 0.000 0.461 144 T N -0.401 114.062 114.554 -0.153 0.000 3.069 144 T HA 0.228 4.577 4.350 -0.001 0.000 0.252 144 T C 0.429 175.094 174.700 -0.060 0.000 1.053 144 T CA 0.134 62.190 62.100 -0.072 0.000 0.964 144 T CB 0.195 69.035 68.868 -0.047 0.000 1.005 144 T HN 0.276 nan 8.240 nan 0.000 0.532 145 K N 1.582 121.934 120.400 -0.081 0.000 2.207 145 K HA 0.435 4.755 4.320 -0.001 0.000 0.255 145 K C 0.479 177.057 176.600 -0.036 0.000 0.941 145 K CA -0.279 55.978 56.287 -0.051 0.000 0.825 145 K CB 1.888 34.355 32.500 -0.054 0.000 1.119 145 K HN 0.190 nan 8.250 nan 0.000 0.430 146 S N -0.316 115.375 115.700 -0.015 0.000 2.575 146 S HA 0.029 4.498 4.470 -0.001 0.000 0.215 146 S C 1.266 175.868 174.600 0.003 0.000 0.966 146 S CA 0.196 58.396 58.200 0.000 0.000 0.911 146 S CB 0.379 63.585 63.200 0.010 0.000 0.780 146 S HN 0.412 nan 8.310 nan 0.000 0.514 147 S N 0.550 116.247 115.700 -0.005 0.000 2.998 147 S HA 0.566 5.035 4.470 -0.001 0.000 0.208 147 S C 1.244 175.843 174.600 -0.003 0.000 0.876 147 S CA 0.292 58.492 58.200 0.000 0.000 0.836 147 S CB -0.265 62.935 63.200 0.000 0.000 0.817 147 S HN 0.655 nan 8.310 nan 0.000 0.631 148 G N 0.880 109.674 108.800 -0.010 0.000 2.695 148 G HA2 0.494 4.454 3.960 -0.001 0.000 0.213 148 G HA3 0.494 4.454 3.960 -0.001 0.000 0.213 148 G C -0.636 174.243 174.900 -0.035 0.000 1.406 148 G CA 0.192 45.286 45.100 -0.010 0.000 1.049 148 G HN 0.534 nan 8.290 nan 0.000 0.573 149 T N -3.026 111.505 114.554 -0.037 0.000 2.824 149 T HA 0.604 4.953 4.350 -0.001 0.000 0.282 149 T C -0.753 173.882 174.700 -0.108 0.000 0.993 149 T CA -0.593 61.445 62.100 -0.103 0.000 0.967 149 T CB 1.675 70.535 68.868 -0.013 0.000 0.960 149 T HN 0.768 nan 8.240 nan 0.000 0.441 150 S N 2.585 118.144 115.700 -0.236 0.000 2.609 150 S HA 0.451 4.920 4.470 -0.001 0.000 0.250 150 S C -1.675 172.809 174.600 -0.194 0.000 1.112 150 S CA -0.728 57.400 58.200 -0.121 0.000 1.102 150 S CB 0.155 63.318 63.200 -0.062 0.000 1.124 150 S HN 0.640 nan 8.310 nan 0.000 0.460 151 Y N 4.836 125.174 120.300 0.063 0.000 2.327 151 Y HA 0.466 5.013 4.550 -0.004 0.000 0.336 151 Y C -1.370 174.575 175.900 0.075 0.000 1.035 151 Y CA -1.454 56.695 58.100 0.081 0.000 1.165 151 Y CB 0.729 39.246 38.460 0.097 0.000 1.181 151 Y HN 0.502 nan 8.280 nan 0.000 0.494 152 P HA 0.152 nan 4.420 nan 0.000 0.276 152 P C -0.369 177.051 177.300 0.201 0.000 1.261 152 P CA -0.223 62.977 63.100 0.165 0.000 0.800 152 P CB 1.663 33.434 31.700 0.119 0.000 1.066 153 D N -0.965 119.531 120.400 0.159 0.000 2.259 153 D HA 0.018 4.657 4.640 -0.001 0.000 0.216 153 D C 0.693 177.132 176.300 0.233 0.000 0.961 153 D CA 0.862 54.949 54.000 0.144 0.000 0.878 153 D CB 0.093 40.950 40.800 0.094 0.000 1.009 153 D HN 0.270 nan 8.370 nan 0.000 0.490 154 V N -0.380 119.663 119.914 0.215 0.000 2.966 154 V HA 0.439 4.558 4.120 -0.001 0.000 0.317 154 V C 0.100 176.250 176.094 0.093 0.000 1.070 154 V CA -1.242 61.197 62.300 0.231 0.000 1.008 154 V CB 1.694 33.579 31.823 0.104 0.000 1.070 154 V HN -0.091 nan 8.190 nan 0.000 0.457 155 L N 3.138 124.295 121.223 -0.110 0.000 2.499 155 L HA 0.361 4.700 4.340 -0.001 0.000 0.273 155 L C 0.244 176.848 176.870 -0.443 0.000 1.195 155 L CA 0.740 55.149 54.840 -0.718 0.000 0.882 155 L CB -0.186 41.423 42.059 -0.751 0.000 1.133 155 L HN 0.744 nan 8.230 nan 0.000 0.483 156 K N 4.020 124.135 120.400 -0.475 0.000 2.156 156 K HA 0.522 4.841 4.320 -0.001 0.000 0.250 156 K C -0.948 175.392 176.600 -0.432 0.000 0.955 156 K CA -0.420 55.652 56.287 -0.357 0.000 0.855 156 K CB 1.656 34.016 32.500 -0.233 0.000 1.101 156 K HN 0.619 nan 8.250 nan 0.000 0.434 157 c N 1.473 119.720 118.600 -0.589 0.000 2.779 157 c HA 0.729 5.299 4.570 -0.001 0.000 0.314 157 c C -1.030 172.696 174.090 -0.606 0.000 1.231 157 c CA -0.789 55.137 56.329 -0.672 0.000 1.652 157 c CB 1.450 43.380 42.510 -0.966 0.000 2.198 157 c HN 0.771 nan 8.230 nan 0.000 0.483 158 L N 2.240 123.310 121.223 -0.256 0.000 2.588 158 L HA 0.540 4.879 4.340 -0.001 0.000 0.263 158 L C -1.087 175.853 176.870 0.116 0.000 0.935 158 L CA -0.190 54.654 54.840 0.006 0.000 0.891 158 L CB 1.201 43.281 42.059 0.035 0.000 1.318 158 L HN 0.577 nan 8.230 nan 0.000 0.409 159 K N 3.261 123.799 120.400 0.230 0.000 2.227 159 K HA 0.906 5.225 4.320 -0.001 0.000 0.280 159 K C -0.924 175.809 176.600 0.222 0.000 1.041 159 K CA 0.309 56.711 56.287 0.192 0.000 0.905 159 K CB 1.608 34.226 32.500 0.196 0.000 1.068 159 K HN 0.761 nan 8.250 nan 0.000 0.470 160 A N 4.792 127.678 122.820 0.110 0.000 2.549 160 A HA 0.682 5.002 4.320 -0.001 0.000 0.297 160 A C -2.833 174.695 177.584 -0.093 0.000 1.061 160 A CA -1.590 50.451 52.037 0.008 0.000 0.690 160 A CB 1.423 20.432 19.000 0.015 0.000 1.287 160 A HN 0.517 nan 8.150 nan 0.000 0.402 161 P HA 0.558 nan 4.420 nan 0.000 0.287 161 P C -0.693 176.538 177.300 -0.115 0.000 1.270 161 P CA -0.438 62.575 63.100 -0.144 0.000 0.844 161 P CB 0.909 32.515 31.700 -0.157 0.000 1.068 162 I N 2.098 122.617 120.570 -0.085 0.000 2.496 162 I HA 0.131 4.300 4.170 -0.001 0.000 0.285 162 I C 0.886 176.984 176.117 -0.031 0.000 1.080 162 I CA -0.363 60.910 61.300 -0.045 0.000 1.404 162 I CB 0.156 38.048 38.000 -0.180 0.000 1.403 162 I HN 0.092 nan 8.210 nan 0.000 0.539 163 L N 4.948 126.190 121.223 0.031 0.000 2.454 163 L HA 0.334 4.673 4.340 -0.001 0.000 0.256 163 L C 0.775 177.660 176.870 0.026 0.000 1.136 163 L CA -0.608 54.241 54.840 0.016 0.000 0.804 163 L CB 1.043 43.121 42.059 0.032 0.000 1.181 163 L HN 0.666 nan 8.230 nan 0.000 0.469 164 S N -1.375 114.333 115.700 0.014 0.000 2.593 164 S HA 0.023 4.492 4.470 -0.001 0.000 0.269 164 S C 0.428 175.052 174.600 0.040 0.000 1.334 164 S CA -0.559 57.651 58.200 0.016 0.000 1.015 164 S CB 1.319 64.523 63.200 0.006 0.000 0.912 164 S HN 0.649 nan 8.310 nan 0.000 0.541 165 D N 1.188 121.612 120.400 0.040 0.000 2.144 165 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 165 D C 2.231 178.562 176.300 0.052 0.000 0.984 165 D CA 1.883 55.918 54.000 0.058 0.000 0.834 165 D CB -0.215 40.615 40.800 0.050 0.000 0.955 165 D HN 0.702 nan 8.370 nan 0.000 0.465 166 S N -1.136 114.585 115.700 0.035 0.000 2.383 166 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 166 S C 2.132 176.749 174.600 0.028 0.000 1.026 166 S CA 0.987 59.205 58.200 0.030 0.000 0.981 166 S CB -0.319 62.892 63.200 0.019 0.000 0.818 166 S HN 0.023 nan 8.310 nan 0.000 0.472 167 S N 0.540 116.255 115.700 0.024 0.000 2.383 167 S HA -0.079 4.390 4.470 -0.001 0.000 0.227 167 S C 2.139 176.753 174.600 0.023 0.000 1.026 167 S CA 0.912 59.121 58.200 0.015 0.000 0.981 167 S CB -0.780 62.425 63.200 0.010 0.000 0.818 167 S HN 0.756 nan 8.310 nan 0.000 0.472 168 c N 2.076 120.709 118.600 0.055 0.000 2.432 168 c HA 0.007 4.576 4.570 -0.001 0.000 0.277 168 c C 2.453 176.615 174.090 0.120 0.000 1.249 168 c CA 0.912 57.299 56.329 0.097 0.000 1.725 168 c CB -1.042 41.541 42.510 0.122 0.000 2.028 168 c HN 0.516 nan 8.230 nan 0.000 0.477 169 K N 0.343 120.803 120.400 0.100 0.000 2.283 169 K HA -0.065 4.254 4.320 -0.001 0.000 0.202 169 K C 2.232 178.875 176.600 0.072 0.000 1.048 169 K CA 1.381 57.731 56.287 0.106 0.000 0.948 169 K CB -0.157 32.392 32.500 0.082 0.000 0.742 169 K HN 0.437 nan 8.250 nan 0.000 0.458 170 S N 0.719 116.439 115.700 0.033 0.000 2.387 170 S HA -0.066 4.403 4.470 -0.001 0.000 0.226 170 S C 2.011 176.585 174.600 -0.044 0.000 1.026 170 S CA 1.038 59.238 58.200 0.001 0.000 0.972 170 S CB 0.015 63.210 63.200 -0.008 0.000 0.814 170 S HN 0.414 nan 8.310 nan 0.000 0.477 171 A N -0.038 122.722 122.820 -0.100 0.000 1.929 171 A HA 0.086 4.406 4.320 -0.001 0.000 0.216 171 A C 0.345 177.662 177.584 -0.444 0.000 1.176 171 A CA 0.922 52.769 52.037 -0.317 0.000 0.628 171 A CB -0.257 18.475 19.000 -0.447 0.000 0.816 171 A HN 0.521 nan 8.150 nan 0.000 0.444 172 Y N -0.362 119.976 120.300 0.064 0.000 2.562 172 Y HA 0.346 4.895 4.550 -0.002 0.000 0.363 172 Y C -2.720 173.240 175.900 0.101 0.000 0.991 172 Y CA -3.469 54.700 58.100 0.115 0.000 1.121 172 Y CB 0.123 38.698 38.460 0.192 0.000 1.159 172 Y HN 0.106 nan 8.280 nan 0.000 0.651 173 P HA 0.066 nan 4.420 nan 0.000 0.262 173 P C 1.070 178.443 177.300 0.121 0.000 1.182 173 P CA 1.478 64.648 63.100 0.116 0.000 0.761 173 P CB 0.747 32.488 31.700 0.069 0.000 0.795 174 G N 2.940 111.799 108.800 0.099 0.000 2.175 174 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.265 174 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.265 174 G C 0.666 175.614 174.900 0.079 0.000 0.979 174 G CA 0.281 45.425 45.100 0.074 0.000 0.663 174 G HN 0.613 nan 8.290 nan 0.000 0.533 175 Q N -0.876 119.009 119.800 0.141 0.000 2.189 175 Q HA 0.338 4.677 4.340 -0.001 0.000 0.223 175 Q C 0.389 176.517 176.000 0.214 0.000 0.828 175 Q CA -0.197 55.688 55.803 0.137 0.000 0.967 175 Q CB 1.080 29.919 28.738 0.168 0.000 1.139 175 Q HN 0.498 nan 8.270 nan 0.000 0.497 176 I N 2.557 123.247 120.570 0.199 0.000 2.312 176 I HA 0.172 4.342 4.170 -0.001 0.000 0.290 176 I C 0.833 177.024 176.117 0.125 0.000 1.008 176 I CA -0.045 61.365 61.300 0.184 0.000 1.226 176 I CB 0.739 38.840 38.000 0.169 0.000 1.371 176 I HN 0.019 nan 8.210 nan 0.000 0.468 177 T N 1.462 116.087 114.554 0.118 0.000 2.897 177 T HA 0.264 4.614 4.350 -0.001 0.000 0.278 177 T C 1.231 175.982 174.700 0.084 0.000 0.981 177 T CA -0.276 61.873 62.100 0.082 0.000 0.973 177 T CB 1.232 70.141 68.868 0.067 0.000 1.092 177 T HN 0.560 nan 8.240 nan 0.000 0.543 178 S N 0.186 115.920 115.700 0.057 0.000 2.547 178 S HA -0.046 4.424 4.470 -0.001 0.000 0.235 178 S C 1.030 175.669 174.600 0.064 0.000 0.980 178 S CA 0.121 58.351 58.200 0.050 0.000 0.941 178 S CB -0.589 62.621 63.200 0.016 0.000 0.763 178 S HN 0.711 nan 8.310 nan 0.000 0.532 179 N N 0.984 119.735 118.700 0.084 0.000 2.251 179 N HA 0.368 5.108 4.740 -0.001 0.000 0.217 179 N C -0.367 175.261 175.510 0.197 0.000 1.124 179 N CA 0.256 53.388 53.050 0.137 0.000 0.843 179 N CB 0.218 38.803 38.487 0.162 0.000 1.024 179 N HN 0.539 nan 8.380 nan 0.000 0.501 180 M N 0.118 119.820 119.600 0.169 0.000 2.593 180 M HA 0.508 4.987 4.480 -0.001 0.000 0.290 180 M C -1.206 175.213 176.300 0.198 0.000 1.244 180 M CA -1.059 54.314 55.300 0.121 0.000 0.857 180 M CB 2.660 35.307 32.600 0.078 0.000 1.738 180 M HN -0.038 nan 8.290 nan 0.000 0.461 181 F N -1.298 118.692 119.950 0.067 0.000 2.654 181 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 181 F C -1.623 174.224 175.800 0.078 0.000 1.108 181 F CA -1.118 56.919 58.000 0.062 0.000 0.957 181 F CB 0.901 39.936 39.000 0.058 0.000 1.309 181 F HN 0.526 nan 8.300 nan 0.000 0.446 182 c N 2.352 121.128 118.600 0.294 0.000 2.370 182 c HA 0.923 5.492 4.570 -0.001 0.000 0.354 182 c C 0.079 174.371 174.090 0.337 0.000 1.218 182 c CA -0.054 56.392 56.329 0.195 0.000 2.154 182 c CB 0.598 43.188 42.510 0.133 0.000 2.391 182 c HN 1.031 nan 8.230 nan 0.000 0.540 183 A N 2.540 125.537 122.820 0.295 0.000 2.530 183 A HA 0.619 4.938 4.320 -0.001 0.000 0.279 183 A C -1.401 176.254 177.584 0.118 0.000 1.109 183 A CA -0.371 51.775 52.037 0.181 0.000 0.763 183 A CB 0.228 19.278 19.000 0.083 0.000 1.257 183 A HN 0.801 nan 8.150 nan 0.000 0.424 184 Y N 2.691 123.026 120.300 0.057 0.000 2.350 184 Y HA 0.298 4.848 4.550 -0.001 0.000 0.340 184 Y C 1.310 177.226 175.900 0.027 0.000 1.006 184 Y CA -0.420 57.703 58.100 0.038 0.000 1.166 184 Y CB 1.123 39.603 38.460 0.034 0.000 1.168 184 Y HN 0.641 nan 8.280 nan 0.000 0.502 185 L N 2.371 123.666 121.223 0.119 0.000 2.362 185 L HA -0.158 4.182 4.340 -0.001 0.000 0.219 185 L C 2.198 179.112 176.870 0.073 0.000 1.134 185 L CA 0.992 55.872 54.840 0.066 0.000 0.807 185 L CB -0.183 41.894 42.059 0.029 0.000 0.927 185 L HN 0.746 nan 8.230 nan 0.000 0.447 186 E N 1.051 121.317 120.200 0.110 0.000 2.427 186 E HA 0.010 4.359 4.350 -0.001 0.000 0.196 186 E C 0.802 177.438 176.600 0.061 0.000 1.028 186 E CA 0.684 57.128 56.400 0.073 0.000 0.864 186 E CB 0.000 29.743 29.700 0.071 0.000 0.813 186 E HN 0.273 nan 8.360 nan 0.000 0.514 187 G N 2.080 110.934 108.800 0.090 0.000 3.450 187 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.668 187 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.668 187 G C -0.708 174.214 174.900 0.037 0.000 0.941 187 G CA 0.029 45.170 45.100 0.068 0.000 0.766 187 G HN 0.263 nan 8.290 nan 0.000 0.451 188 K N 0.499 120.904 120.400 0.008 0.000 7.156 188 K HA -0.005 4.315 4.320 -0.001 0.000 0.723 188 K C -0.350 176.346 176.600 0.160 0.000 2.501 188 K CA 1.462 57.770 56.287 0.034 0.000 1.807 188 K CB -0.154 32.276 32.500 -0.116 0.000 1.947 188 K HN 1.111 nan 8.250 nan 0.000 0.300 189 D N -0.218 120.260 120.400 0.129 0.000 2.764 189 D HA 0.294 4.934 4.640 -0.001 0.000 0.293 189 D C -1.111 175.259 176.300 0.116 0.000 1.287 189 D CA 0.179 54.267 54.000 0.148 0.000 0.768 189 D CB 1.179 42.049 40.800 0.117 0.000 1.288 189 D HN 0.343 nan 8.370 nan 0.000 0.426 190 S N -0.539 115.242 115.700 0.135 0.000 2.707 190 S HA 0.817 5.287 4.470 -0.001 0.000 0.276 190 S C 0.012 174.659 174.600 0.078 0.000 1.179 190 S CA -0.494 57.776 58.200 0.116 0.000 0.992 190 S CB 1.609 64.914 63.200 0.176 0.000 1.030 190 S HN 0.730 nan 8.310 nan 0.000 0.554 191 c N 0.187 118.836 118.600 0.083 0.000 3.292 191 c HA 0.507 5.076 4.570 -0.001 0.000 0.369 191 c C -1.239 172.926 174.090 0.125 0.000 1.664 191 c CA -0.707 55.669 56.329 0.078 0.000 1.204 191 c CB 1.053 43.589 42.510 0.043 0.000 1.978 191 c HN 1.104 nan 8.230 nan 0.000 0.435 192 Q N 1.182 121.063 119.800 0.136 0.000 2.315 192 Q HA 0.410 4.750 4.340 -0.001 0.000 0.289 192 Q C 0.752 176.940 176.000 0.314 0.000 1.044 192 Q CA 0.952 56.882 55.803 0.211 0.000 0.920 192 Q CB 0.314 29.176 28.738 0.207 0.000 1.214 192 Q HN 1.913 nan 8.270 nan 0.000 0.392 193 G N 2.929 111.935 108.800 0.344 0.000 2.232 193 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 193 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 193 G C 0.338 175.484 174.900 0.410 0.000 0.996 193 G CA 0.195 45.559 45.100 0.440 0.000 0.626 193 G HN 0.679 nan 8.290 nan 0.000 0.509 194 D N 0.989 121.561 120.400 0.288 0.000 2.346 194 D HA 0.214 4.853 4.640 -0.001 0.000 0.206 194 D C 1.377 177.786 176.300 0.182 0.000 1.001 194 D CA 0.679 54.814 54.000 0.225 0.000 0.871 194 D CB 0.130 41.028 40.800 0.163 0.000 0.943 194 D HN 0.345 nan 8.370 nan 0.000 0.518 195 S N -0.489 115.318 115.700 0.179 0.000 2.573 195 S HA 0.267 4.737 4.470 -0.001 0.000 0.297 195 S C 1.555 176.173 174.600 0.029 0.000 1.280 195 S CA 0.935 59.214 58.200 0.132 0.000 1.061 195 S CB 0.835 64.164 63.200 0.216 0.000 0.812 195 S HN 0.485 nan 8.310 nan 0.000 0.500 196 G N 2.201 111.005 108.800 0.008 0.000 2.241 196 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 196 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 196 G C 0.462 175.396 174.900 0.058 0.000 0.998 196 G CA 0.009 45.101 45.100 -0.014 0.000 0.621 196 G HN 1.145 nan 8.290 nan 0.000 0.519 197 G N 1.058 109.917 108.800 0.099 0.000 2.667 197 G HA2 0.542 4.502 3.960 -0.001 0.000 0.250 197 G HA3 0.542 4.502 3.960 -0.001 0.000 0.250 197 G C -1.747 173.235 174.900 0.137 0.000 1.212 197 G CA -0.046 45.127 45.100 0.123 0.000 0.874 197 G HN 0.389 nan 8.290 nan 0.000 0.561 198 P HA 0.322 nan 4.420 nan 0.000 0.282 198 P C -0.783 176.580 177.300 0.105 0.000 1.249 198 P CA -0.413 62.780 63.100 0.155 0.000 0.806 198 P CB 1.791 33.660 31.700 0.282 0.000 0.984 199 V N 3.512 123.463 119.914 0.063 0.000 2.398 199 V HA 0.181 4.300 4.120 -0.001 0.000 0.282 199 V C 0.057 176.156 176.094 0.009 0.000 1.014 199 V CA -0.631 61.665 62.300 -0.006 0.000 0.838 199 V CB 1.778 33.556 31.823 -0.075 0.000 1.018 199 V HN 0.259 nan 8.190 nan 0.000 0.432 200 V N 3.915 123.831 119.914 0.003 0.000 2.398 200 V HA 0.472 4.592 4.120 -0.001 0.000 0.286 200 V C -0.144 175.931 176.094 -0.031 0.000 1.026 200 V CA -0.340 61.935 62.300 -0.041 0.000 0.868 200 V CB 1.597 33.373 31.823 -0.077 0.000 0.982 200 V HN 0.952 nan 8.190 nan 0.000 0.443 201 c N 2.749 121.318 118.600 -0.052 0.000 2.364 201 c HA 0.576 5.145 4.570 -0.001 0.000 0.324 201 c C 0.876 174.936 174.090 -0.050 0.000 1.234 201 c CA -0.828 55.471 56.329 -0.051 0.000 1.417 201 c CB 0.270 42.732 42.510 -0.080 0.000 2.101 201 c HN 1.001 nan 8.230 nan 0.000 0.466 202 S N 1.434 117.114 115.700 -0.033 0.000 3.682 202 S HA -0.102 4.367 4.470 -0.001 0.000 0.354 202 S C 1.253 175.833 174.600 -0.034 0.000 1.034 202 S CA 1.660 59.843 58.200 -0.029 0.000 1.084 202 S CB -1.423 61.756 63.200 -0.035 0.000 0.903 202 S HN 2.470 nan 8.310 nan 0.000 0.470 203 G N -0.581 108.196 108.800 -0.038 0.000 2.168 203 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.263 203 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.263 203 G C 0.029 174.874 174.900 -0.091 0.000 0.977 203 G CA 1.023 46.090 45.100 -0.056 0.000 0.659 203 G HN 0.605 nan 8.290 nan 0.000 0.533 210 Q N 2.251 122.067 119.800 0.026 0.000 2.391 210 Q HA 0.494 4.833 4.340 -0.001 0.000 0.211 210 Q C 0.621 176.774 176.000 0.255 0.000 0.908 210 Q CA 0.850 56.692 55.803 0.064 0.000 0.920 210 Q CB 1.665 30.367 28.738 -0.061 0.000 1.056 210 Q HN 0.768 nan 8.270 nan 0.000 0.523 211 G N 0.081 109.040 108.800 0.265 0.000 2.695 211 G HA2 0.676 4.635 3.960 -0.001 0.000 0.290 211 G HA3 0.676 4.635 3.960 -0.001 0.000 0.290 211 G C -1.390 173.621 174.900 0.185 0.000 1.410 211 G CA -0.591 44.707 45.100 0.330 0.000 0.844 211 G HN 0.018 nan 8.290 nan 0.000 0.478 212 I N 0.583 121.262 120.570 0.182 0.000 2.466 212 I HA 0.257 4.426 4.170 -0.001 0.000 0.289 212 I C -0.046 176.211 176.117 0.233 0.000 1.026 212 I CA -1.068 60.330 61.300 0.163 0.000 1.078 212 I CB 2.401 40.456 38.000 0.092 0.000 1.249 212 I HN 0.150 nan 8.210 nan 0.000 0.429 213 V N 5.093 125.167 119.914 0.268 0.000 2.509 213 V HA -0.037 4.082 4.120 -0.001 0.000 0.297 213 V C 0.850 176.983 176.094 0.065 0.000 1.014 213 V CA 0.810 63.232 62.300 0.205 0.000 1.127 213 V CB 0.739 32.684 31.823 0.204 0.000 0.925 213 V HN 0.976 nan 8.190 nan 0.000 0.480 214 S N 5.097 120.736 115.700 -0.102 0.000 3.142 214 S HA 0.352 4.821 4.470 -0.001 0.000 0.223 214 S C 0.080 174.795 174.600 0.192 0.000 0.939 214 S CA 0.084 58.363 58.200 0.132 0.000 0.826 214 S CB 0.484 63.757 63.200 0.121 0.000 0.823 214 S HN 0.882 nan 8.310 nan 0.000 0.612 215 W N -0.141 121.005 121.300 -0.256 0.000 2.871 215 W HA 0.642 5.301 4.660 -0.002 0.000 0.416 215 W C -0.448 175.892 176.519 -0.298 0.000 1.108 215 W CA -0.407 56.791 57.345 -0.245 0.000 1.179 215 W CB 0.299 29.611 29.460 -0.247 0.000 1.479 215 W HN 0.601 nan 8.180 nan 0.000 0.598 216 G N 0.164 109.021 108.800 0.095 0.000 2.338 216 G HA2 0.401 4.360 3.960 -0.001 0.000 0.295 216 G HA3 0.401 4.360 3.960 -0.001 0.000 0.295 216 G C -2.047 173.003 174.900 0.249 0.000 1.461 216 G CA -0.256 44.794 45.100 -0.083 0.000 0.817 216 G HN 0.626 nan 8.290 nan 0.000 0.556 220 c N 0.967 119.605 118.600 0.062 0.000 3.359 220 c HA 0.795 5.365 4.570 -0.001 0.000 0.194 220 c C -0.440 173.681 174.090 0.052 0.000 1.659 220 c CA -0.653 55.709 56.329 0.056 0.000 1.338 220 c CB -0.883 41.652 42.510 0.042 0.000 2.109 220 c HN 0.617 nan 8.230 nan 0.000 0.518 221 Q N 0.151 119.985 119.800 0.056 0.000 2.920 221 Q HA 0.141 4.480 4.340 -0.001 0.000 0.255 221 Q C -1.156 174.866 176.000 0.037 0.000 0.976 221 Q CA -0.521 55.308 55.803 0.043 0.000 0.862 221 Q CB 0.919 29.685 28.738 0.046 0.000 1.952 221 Q HN 0.415 nan 8.270 nan 0.000 0.489 222 K N 1.827 122.242 120.400 0.024 0.000 2.448 222 K HA 0.153 4.472 4.320 -0.001 0.000 0.278 222 K C 0.256 176.853 176.600 -0.006 0.000 1.009 222 K CA 0.657 56.954 56.287 0.017 0.000 0.995 222 K CB 0.165 32.672 32.500 0.011 0.000 0.917 222 K HN 0.579 nan 8.250 nan 0.000 0.481 223 N N 2.356 121.047 118.700 -0.015 0.000 2.741 223 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 223 N C -1.246 174.180 175.510 -0.140 0.000 1.112 223 N CA 1.147 54.159 53.050 -0.063 0.000 0.750 223 N CB -0.824 37.623 38.487 -0.066 0.000 1.119 223 N HN 0.578 nan 8.380 nan 0.000 0.561 224 K N 0.112 120.461 120.400 -0.084 0.000 2.827 224 K HA 0.248 4.567 4.320 -0.001 0.000 0.186 224 K C -2.429 174.211 176.600 0.066 0.000 1.093 224 K CA -1.022 55.204 56.287 -0.101 0.000 0.993 224 K CB 2.124 34.629 32.500 0.009 0.000 1.199 224 K HN 0.009 nan 8.250 nan 0.000 0.598 225 P HA 0.058 nan 4.420 nan 0.000 0.275 225 P C 0.241 177.592 177.300 0.085 0.000 1.266 225 P CA -0.262 62.901 63.100 0.105 0.000 0.793 225 P CB 0.649 32.399 31.700 0.084 0.000 1.074 226 G N -0.739 108.073 108.800 0.020 0.000 2.503 226 G HA2 0.449 4.408 3.960 -0.001 0.000 0.257 226 G HA3 0.449 4.408 3.960 -0.001 0.000 0.257 226 G C -0.714 173.863 174.900 -0.538 0.000 1.214 226 G CA -0.400 44.543 45.100 -0.262 0.000 0.839 226 G HN 0.329 nan 8.290 nan 0.000 0.559 227 V N 1.527 120.788 119.914 -1.088 0.000 2.513 227 V HA 0.508 4.628 4.120 -0.001 0.000 0.299 227 V C -0.982 174.342 176.094 -1.283 0.000 1.035 227 V CA -0.606 60.993 62.300 -1.169 0.000 0.889 227 V CB 0.994 31.689 31.823 -1.881 0.000 0.988 227 V HN 0.657 nan 8.190 nan 0.000 0.440 228 Y N 0.522 120.386 120.300 -0.726 0.000 2.512 228 Y HA 0.482 5.031 4.550 -0.001 0.000 0.348 228 Y C 0.700 176.283 175.900 -0.528 0.000 0.990 228 Y CA -0.947 56.752 58.100 -0.668 0.000 1.033 228 Y CB 1.887 39.770 38.460 -0.961 0.000 1.259 228 Y HN 0.513 nan 8.280 nan 0.000 0.461 229 T N 2.437 116.950 114.554 -0.068 0.000 2.834 229 T HA 0.056 4.405 4.350 -0.001 0.000 0.298 229 T C 0.053 174.881 174.700 0.213 0.000 0.966 229 T CA -0.446 61.695 62.100 0.069 0.000 1.141 229 T CB 0.114 69.011 68.868 0.048 0.000 0.905 229 T HN 0.372 nan 8.240 nan 0.000 0.535 230 K N 3.969 124.583 120.400 0.357 0.000 2.167 230 K HA 0.161 4.480 4.320 -0.001 0.000 0.275 230 K C 1.121 177.982 176.600 0.436 0.000 1.103 230 K CA -0.318 56.263 56.287 0.490 0.000 0.963 230 K CB -0.160 32.575 32.500 0.391 0.000 1.243 230 K HN 0.397 nan 8.250 nan 0.000 0.407 231 V N 3.182 123.326 119.914 0.383 0.000 2.392 231 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 231 V C 2.325 178.588 176.094 0.282 0.000 1.059 231 V CA 1.950 64.458 62.300 0.348 0.000 1.051 231 V CB -0.957 31.000 31.823 0.223 0.000 0.658 231 V HN 1.000 nan 8.190 nan 0.000 0.455 232 c N 0.340 119.041 118.600 0.167 0.000 2.409 232 c HA -0.102 4.468 4.570 -0.001 0.000 0.284 232 c C 2.242 176.358 174.090 0.044 0.000 1.354 232 c CA 0.748 57.127 56.329 0.084 0.000 1.787 232 c CB -1.719 40.807 42.510 0.028 0.000 1.900 232 c HN 0.571 nan 8.230 nan 0.000 0.520 233 N N -0.049 118.652 118.700 0.001 0.000 2.463 233 N HA 0.067 4.807 4.740 -0.001 0.000 0.181 233 N C 0.702 175.986 175.510 -0.377 0.000 1.078 233 N CA 0.932 53.841 53.050 -0.236 0.000 0.902 233 N CB -0.328 37.900 38.487 -0.431 0.000 0.970 233 N HN 0.784 nan 8.380 nan 0.000 0.451 234 Y N -1.190 119.176 120.300 0.111 0.000 2.531 234 Y HA 0.262 4.811 4.550 -0.001 0.000 0.249 234 Y C 1.751 177.790 175.900 0.230 0.000 1.168 234 Y CA -0.287 57.932 58.100 0.198 0.000 1.226 234 Y CB 0.229 38.821 38.460 0.221 0.000 1.177 234 Y HN -0.209 nan 8.280 nan 0.000 0.527 235 V N -0.793 119.262 119.914 0.235 0.000 2.332 235 V HA -0.313 3.807 4.120 -0.001 0.000 0.248 235 V C 2.177 178.347 176.094 0.127 0.000 1.055 235 V CA 2.456 64.849 62.300 0.155 0.000 1.038 235 V CB -0.662 31.212 31.823 0.084 0.000 0.651 235 V HN 0.363 nan 8.190 nan 0.000 0.450 236 S N -1.655 114.123 115.700 0.129 0.000 2.368 236 S HA -0.233 4.237 4.470 -0.001 0.000 0.224 236 S C 1.499 176.181 174.600 0.135 0.000 1.029 236 S CA 1.708 59.967 58.200 0.099 0.000 0.988 236 S CB -0.415 62.838 63.200 0.089 0.000 0.838 236 S HN 0.794 nan 8.310 nan 0.000 0.462 237 W N 2.120 123.462 121.300 0.068 0.000 2.381 237 W HA -0.015 4.644 4.660 -0.001 0.000 0.301 237 W C 1.621 178.157 176.519 0.028 0.000 1.205 237 W CA 0.902 58.297 57.345 0.083 0.000 1.285 237 W CB -0.445 29.148 29.460 0.221 0.000 1.133 237 W HN 0.193 nan 8.180 nan 0.000 0.521 238 I N 0.846 121.437 120.570 0.036 0.000 2.179 238 I HA -0.338 3.832 4.170 -0.001 0.000 0.242 238 I C 2.388 178.280 176.117 -0.376 0.000 1.088 238 I CA 1.767 62.909 61.300 -0.265 0.000 1.357 238 I CB -0.583 37.413 38.000 -0.007 0.000 1.051 238 I HN -0.100 nan 8.210 nan 0.000 0.409 239 K N 0.304 120.580 120.400 -0.207 0.000 2.026 239 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 239 K C 2.196 178.644 176.600 -0.253 0.000 1.048 239 K CA 1.476 57.636 56.287 -0.210 0.000 0.929 239 K CB -0.156 32.280 32.500 -0.107 0.000 0.713 239 K HN 0.342 nan 8.250 nan 0.000 0.439 240 Q N -0.328 119.334 119.800 -0.229 0.000 2.119 240 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 240 Q C 1.994 177.803 176.000 -0.319 0.000 0.972 240 Q CA 1.700 57.374 55.803 -0.214 0.000 0.847 240 Q CB 0.036 28.692 28.738 -0.136 0.000 0.903 240 Q HN 0.316 nan 8.270 nan 0.000 0.433 241 T N 0.994 115.229 114.554 -0.533 0.000 2.777 241 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 241 T C 1.834 176.198 174.700 -0.560 0.000 1.040 241 T CA 0.785 62.521 62.100 -0.607 0.000 1.141 241 T CB -0.091 68.154 68.868 -1.039 0.000 0.868 241 T HN 0.191 nan 8.240 nan 0.000 0.444 242 I N 1.334 121.468 120.570 -0.726 0.000 2.315 242 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 242 I C 2.833 178.711 176.117 -0.398 0.000 1.117 242 I CA 0.902 61.658 61.300 -0.906 0.000 1.404 242 I CB -0.369 37.002 38.000 -1.049 0.000 1.071 242 I HN 0.193 nan 8.210 nan 0.000 0.419 243 A N 0.291 122.939 122.820 -0.287 0.000 2.015 243 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 243 A C 2.160 179.692 177.584 -0.086 0.000 1.163 243 A CA 1.852 53.801 52.037 -0.147 0.000 0.646 243 A CB -0.458 18.465 19.000 -0.128 0.000 0.806 243 A HN 0.513 nan 8.150 nan 0.000 0.448 244 S N -1.107 114.531 115.700 -0.102 0.000 2.568 244 S HA 0.268 4.737 4.470 -0.001 0.000 0.232 244 S C 0.321 174.923 174.600 0.003 0.000 0.975 244 S CA -0.718 57.454 58.200 -0.047 0.000 0.949 244 S CB -0.034 63.130 63.200 -0.060 0.000 0.829 244 S HN 0.468 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.731 118.700 0.051 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.156 53.050 0.177 0.000 0.885 245 N CB 0.000 38.666 38.487 0.297 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667