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 1tnj_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 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.955 124.873 119.914 0.006 0.000 2.427 17 V HA 0.359 nan 4.120 nan 0.000 0.286 17 V C 0.385 176.496 176.094 0.028 0.000 1.034 17 V CA -1.653 60.652 62.300 0.008 0.000 0.893 17 V CB 0.605 32.438 31.823 0.017 0.000 0.982 17 V HN 0.955 9.162 8.190 0.029 0.000 0.452 18 G N 6.318 115.128 108.800 0.017 0.000 2.176 18 G HA2 -0.414 nan 3.960 nan 0.000 0.252 18 G HA3 -0.414 nan 3.960 nan 0.000 0.252 18 G C -0.682 174.249 174.900 0.052 0.000 1.024 18 G CA 0.536 45.650 45.100 0.022 0.000 0.755 18 G HN 0.709 9.003 8.290 0.006 0.000 0.507 19 G N -0.127 108.703 108.800 0.050 0.000 2.702 19 G HA2 0.771 nan 3.960 nan 0.000 0.254 19 G HA3 0.771 nan 3.960 nan 0.000 0.254 19 G C -1.465 173.520 174.900 0.142 0.000 1.380 19 G CA -1.451 43.700 45.100 0.085 0.000 1.042 19 G HN -0.524 7.752 8.290 0.021 0.026 0.557 20 Y N -6.460 113.826 120.300 -0.023 0.000 2.605 20 Y HA 0.427 nan 4.550 nan 0.000 0.343 20 Y C -1.396 174.481 175.900 -0.038 0.000 1.036 20 Y CA -2.979 55.106 58.100 -0.025 0.000 1.065 20 Y CB 0.918 39.366 38.460 -0.021 0.000 1.288 20 Y HN 0.137 8.270 8.280 -0.245 0.000 0.481 21 T N 3.791 118.362 114.554 0.029 0.000 2.817 21 T HA -0.160 nan 4.350 nan 0.000 0.295 21 T C 0.410 175.065 174.700 -0.075 0.000 0.958 21 T CA 1.762 63.828 62.100 -0.056 0.000 1.157 21 T CB -0.677 68.200 68.868 0.015 0.000 0.898 21 T HN 0.177 8.498 8.240 0.135 0.000 0.536 22 c N 5.241 123.713 118.600 -0.215 0.000 2.413 22 c HA -0.108 nan 4.570 nan 0.000 0.276 22 c C 0.468 174.545 174.090 -0.022 0.000 1.248 22 c CA -0.027 56.199 56.329 -0.172 0.000 1.742 22 c CB -0.487 41.879 42.510 -0.240 0.000 2.017 22 c HN 0.594 8.673 8.230 -0.252 0.000 0.481 23 G N -2.007 106.776 108.800 -0.029 0.000 2.911 23 G HA2 -0.224 nan 3.960 nan 0.000 0.686 23 G HA3 -0.224 nan 3.960 nan 0.000 0.686 23 G C -1.740 173.149 174.900 -0.018 0.000 1.136 23 G CA -0.828 44.272 45.100 -0.001 0.000 0.764 23 G HN -0.324 7.911 8.290 -0.057 0.021 0.626 24 A N 4.919 127.739 122.820 0.001 0.000 2.545 24 A HA -0.111 nan 4.320 nan 0.000 0.253 24 A C 0.089 177.671 177.584 -0.003 0.000 1.074 24 A CA 0.845 52.887 52.037 0.008 0.000 0.760 24 A CB -0.436 18.578 19.000 0.023 0.000 1.005 24 A HN 0.335 8.491 8.150 0.010 0.000 0.506 25 N N -0.486 118.207 118.700 -0.012 0.000 2.714 25 N HA -0.235 nan 4.740 nan 0.000 0.250 25 N C 0.527 176.011 175.510 -0.043 0.000 1.117 25 N CA 1.648 54.683 53.050 -0.024 0.000 0.719 25 N CB -1.505 36.981 38.487 -0.001 0.000 1.081 25 N HN 0.388 8.764 8.380 -0.008 0.000 0.557 26 T N -7.708 106.811 114.554 -0.058 0.000 3.100 26 T HA -0.035 nan 4.350 nan 0.000 0.253 26 T C 0.153 174.794 174.700 -0.098 0.000 1.118 26 T CA 1.374 63.445 62.100 -0.049 0.000 1.058 26 T CB 0.589 69.444 68.868 -0.022 0.000 0.953 26 T HN -0.253 7.906 8.240 -0.064 0.043 0.515 27 V N 2.796 122.586 119.914 -0.207 0.000 2.313 27 V HA 0.470 nan 4.120 nan 0.000 0.262 27 V C -1.467 174.291 176.094 -0.561 0.000 1.011 27 V CA -3.443 58.590 62.300 -0.446 0.000 0.858 27 V CB -0.566 30.973 31.823 -0.474 0.000 1.104 27 V HN 0.000 8.034 8.190 -0.186 0.045 0.456 28 P HA 0.017 nan 4.420 nan 0.000 0.233 28 P C 0.284 177.534 177.300 -0.083 0.000 1.167 28 P CA 1.704 64.719 63.100 -0.141 0.000 0.770 28 P CB -0.185 31.511 31.700 -0.007 0.000 0.837 29 Y N -4.762 115.558 120.300 0.034 0.000 2.511 29 Y HA 0.135 nan 4.550 nan 0.000 0.279 29 Y C -0.620 175.313 175.900 0.056 0.000 1.157 29 Y CA -2.675 55.452 58.100 0.045 0.000 1.300 29 Y CB -1.539 36.944 38.460 0.037 0.000 1.052 29 Y HN -0.424 7.362 8.280 -0.738 0.051 0.529 30 Q N 2.153 121.793 119.800 -0.267 0.000 2.271 30 Q HA -0.006 nan 4.340 nan 0.000 0.273 30 Q C -1.180 174.891 176.000 0.118 0.000 1.051 30 Q CA 0.587 56.341 55.803 -0.082 0.000 0.901 30 Q CB 0.049 28.625 28.738 -0.271 0.000 1.174 30 Q HN -0.483 7.302 8.270 -0.535 0.164 0.385 31 V N 1.041 121.071 119.914 0.194 0.000 2.919 31 V HA 0.842 nan 4.120 nan 0.000 0.316 31 V C -1.935 174.344 176.094 0.308 0.000 1.077 31 V CA -3.578 58.853 62.300 0.218 0.000 0.977 31 V CB 3.094 34.990 31.823 0.121 0.000 1.039 31 V HN 0.489 8.685 8.190 0.180 0.102 0.441 32 S N 0.827 116.625 115.700 0.163 0.000 2.437 32 S HA 0.656 nan 4.470 nan 0.000 0.305 32 S C -0.720 173.805 174.600 -0.126 0.000 1.109 32 S CA -1.844 56.383 58.200 0.047 0.000 1.099 32 S CB 1.334 64.332 63.200 -0.335 0.000 1.004 32 S HN 0.361 8.730 8.310 0.099 0.000 0.475 33 L N 6.078 127.107 121.223 -0.324 0.000 2.276 33 L HA 0.473 nan 4.340 nan 0.000 0.286 33 L C -1.850 174.642 176.870 -0.631 0.000 1.061 33 L CA -0.832 53.690 54.840 -0.530 0.000 0.807 33 L CB 0.395 41.952 42.059 -0.838 0.000 1.177 33 L HN 0.803 8.834 8.230 -0.331 0.000 0.429 38 G N -1.597 106.992 108.800 -0.351 0.000 2.213 38 G HA2 -0.195 nan 3.960 nan 0.000 0.236 38 G HA3 -0.195 nan 3.960 nan 0.000 0.236 38 G C -1.830 173.035 174.900 -0.058 0.000 0.991 38 G CA -0.121 44.873 45.100 -0.176 0.000 0.629 38 G HN -0.213 7.906 8.290 -0.286 0.000 0.517 39 Y N -7.397 112.883 120.300 -0.033 0.000 2.604 39 Y HA 0.235 nan 4.550 nan 0.000 0.331 39 Y C -2.239 173.681 175.900 0.034 0.000 1.158 39 Y CA -2.643 55.446 58.100 -0.019 0.000 1.056 39 Y CB 0.725 39.173 38.460 -0.020 0.000 1.330 39 Y HN -0.865 6.990 8.280 -0.699 0.006 0.457 40 H N 4.097 123.173 119.070 0.009 0.000 3.046 40 H HA -0.155 nan 4.556 nan 0.000 0.303 40 H C -0.672 174.762 175.328 0.178 0.000 1.002 40 H CA 0.440 56.448 56.048 -0.066 0.000 1.460 40 H CB -0.020 29.648 29.762 -0.157 0.000 1.493 40 H HN 0.283 8.657 8.280 0.157 0.000 0.559 41 F N 3.035 122.681 119.950 -0.508 0.000 2.789 41 F HA 0.336 nan 4.527 nan 0.000 0.320 41 F C -1.571 174.007 175.800 -0.370 0.000 1.079 41 F CA -0.552 57.285 58.000 -0.273 0.000 1.205 41 F CB 1.142 40.115 39.000 -0.045 0.000 1.046 41 F HN 0.053 7.912 8.300 -0.734 0.000 0.586 42 c N -0.947 116.999 118.600 -1.090 0.000 3.239 42 c HA 0.375 nan 4.570 nan 0.000 0.329 42 c C -1.074 172.829 174.090 -0.311 0.000 1.252 42 c CA -0.238 55.765 56.329 -0.544 0.000 1.323 42 c CB 4.336 46.557 42.510 -0.481 0.000 1.663 42 c HN -0.791 6.512 8.230 -1.545 0.000 0.487 43 G N -0.091 108.740 108.800 0.052 0.000 2.543 43 G HA2 0.699 nan 3.960 nan 0.000 0.290 43 G HA3 0.699 nan 3.960 nan 0.000 0.290 43 G C -2.269 172.671 174.900 0.066 0.000 1.310 43 G CA -1.151 44.069 45.100 0.201 0.000 1.025 43 G HN 0.740 9.070 8.290 0.068 0.000 0.502 44 G N -3.956 104.916 108.800 0.119 0.000 2.495 44 G HA2 0.471 nan 3.960 nan 0.000 0.294 44 G HA3 0.471 nan 3.960 nan 0.000 0.294 44 G C -2.923 172.065 174.900 0.146 0.000 1.397 44 G CA 0.423 45.580 45.100 0.096 0.000 0.790 44 G HN -0.572 7.825 8.290 0.178 0.000 0.486 45 S N -0.669 115.121 115.700 0.150 0.000 2.557 45 S HA 0.702 nan 4.470 nan 0.000 0.291 45 S C -1.755 172.950 174.600 0.174 0.000 1.116 45 S CA -0.655 57.665 58.200 0.201 0.000 0.992 45 S CB 3.113 66.424 63.200 0.186 0.000 1.028 45 S HN 0.548 8.933 8.310 0.126 0.000 0.484 46 L N 6.216 127.559 121.223 0.199 0.000 2.315 46 L HA 0.361 nan 4.340 nan 0.000 0.283 46 L C -0.670 176.286 176.870 0.144 0.000 1.089 46 L CA -0.239 54.699 54.840 0.164 0.000 0.833 46 L CB 0.789 42.941 42.059 0.156 0.000 1.170 46 L HN 0.665 8.936 8.230 0.252 0.110 0.442 47 I N 2.833 123.481 120.570 0.131 0.000 3.854 47 I HA 0.185 nan 4.170 nan 0.000 0.312 47 I C -0.655 175.516 176.117 0.090 0.000 1.273 47 I CA 0.458 61.811 61.300 0.088 0.000 1.298 47 I CB 0.300 38.337 38.000 0.063 0.000 1.071 47 I HN 0.356 8.660 8.210 0.157 0.000 0.428 48 N N -1.203 117.577 118.700 0.134 0.000 3.308 48 N HA 0.096 nan 4.740 nan 0.000 0.276 48 N C -0.346 175.244 175.510 0.133 0.000 1.533 48 N CA -0.886 52.238 53.050 0.123 0.000 0.878 48 N CB 0.933 39.497 38.487 0.128 0.000 1.566 48 N HN -0.774 7.709 8.380 0.171 0.000 0.546 49 S N -3.540 112.224 115.700 0.108 0.000 2.500 49 S HA -0.360 nan 4.470 nan 0.000 0.239 49 S C 0.716 175.352 174.600 0.060 0.000 0.989 49 S CA 2.924 61.170 58.200 0.078 0.000 0.951 49 S CB -0.194 63.039 63.200 0.056 0.000 0.759 49 S HN 0.315 8.684 8.310 0.098 0.000 0.523 50 Q N -0.378 119.477 119.800 0.091 0.000 2.164 50 Q HA 0.219 nan 4.340 nan 0.000 0.226 50 Q C -1.903 173.964 176.000 -0.223 0.000 0.813 50 Q CA -0.165 55.601 55.803 -0.062 0.000 0.978 50 Q CB 2.610 31.304 28.738 -0.073 0.000 1.149 50 Q HN -0.159 8.479 8.270 0.186 -0.257 0.489 51 W N -2.533 118.770 121.300 0.005 0.000 2.839 51 W HA 0.419 nan 4.660 nan 0.000 0.334 51 W C -1.916 174.611 176.519 0.014 0.000 1.064 51 W CA -0.804 56.541 57.345 -0.000 0.000 1.236 51 W CB 3.455 32.902 29.460 -0.022 0.000 1.405 51 W HN -0.511 7.949 8.180 0.270 -0.118 0.478 52 V N 3.558 123.629 119.914 0.262 0.000 2.555 52 V HA 0.740 nan 4.120 nan 0.000 0.302 52 V C -2.293 173.914 176.094 0.187 0.000 1.038 52 V CA -1.415 60.992 62.300 0.178 0.000 0.887 52 V CB 3.067 34.952 31.823 0.103 0.000 0.991 52 V HN 0.889 9.232 8.190 0.255 0.000 0.434 53 V N 7.406 127.410 119.914 0.150 0.000 2.581 53 V HA 0.887 nan 4.120 nan 0.000 0.303 53 V C -2.453 173.704 176.094 0.105 0.000 1.041 53 V CA -2.473 59.908 62.300 0.135 0.000 0.907 53 V CB 3.040 34.938 31.823 0.124 0.000 0.994 53 V HN 0.642 8.917 8.190 0.141 0.000 0.442 54 S N 6.439 122.190 115.700 0.085 0.000 2.903 54 S HA 0.493 nan 4.470 nan 0.000 0.314 54 S C -2.317 172.285 174.600 0.003 0.000 1.177 54 S CA -1.725 56.498 58.200 0.037 0.000 0.859 54 S CB 3.170 66.372 63.200 0.004 0.000 1.265 54 S HN 0.921 9.293 8.310 0.104 0.000 0.584 55 A N -0.050 122.730 122.820 -0.067 0.000 2.331 55 A HA 0.411 nan 4.320 nan 0.000 0.283 55 A C 0.420 177.884 177.584 -0.200 0.000 1.142 55 A CA -1.253 50.709 52.037 -0.125 0.000 0.812 55 A CB 0.619 19.484 19.000 -0.226 0.000 1.074 55 A HN 0.385 8.481 8.150 -0.090 0.000 0.497 56 A N 6.160 128.808 122.820 -0.287 0.000 1.978 56 A HA -0.267 nan 4.320 nan 0.000 0.220 56 A C 1.678 179.009 177.584 -0.421 0.000 1.170 56 A CA 2.978 54.718 52.037 -0.494 0.000 0.636 56 A CB -0.561 17.747 19.000 -1.154 0.000 0.810 56 A HN 0.715 8.734 8.150 -0.264 -0.028 0.448 57 H N -3.611 115.300 119.070 -0.266 0.000 2.561 57 H HA -0.108 nan 4.556 nan 0.000 0.278 57 H C 0.656 176.048 175.328 0.107 0.000 1.014 57 H CA 1.940 58.014 56.048 0.043 0.000 1.211 57 H CB -0.757 29.095 29.762 0.150 0.000 1.365 57 H HN 0.308 8.900 8.280 -0.138 -0.395 0.594 58 c N -0.932 117.525 118.600 -0.237 0.000 2.562 58 c HA -0.032 nan 4.570 nan 0.000 0.266 58 c C 0.243 174.424 174.090 0.152 0.000 1.382 58 c CA 0.511 56.836 56.329 -0.007 0.000 1.742 58 c CB -1.493 40.972 42.510 -0.074 0.000 1.812 58 c HN -0.135 7.705 8.230 -0.354 0.177 0.559 59 Y N 2.095 122.402 120.300 0.011 0.000 2.810 59 Y HA -0.339 nan 4.550 nan 0.000 0.332 59 Y C -1.448 174.454 175.900 0.003 0.000 1.243 59 Y CA 1.646 59.760 58.100 0.023 0.000 1.537 59 Y CB 0.239 38.697 38.460 -0.004 0.000 1.265 59 Y HN -0.527 7.668 8.280 0.146 0.173 0.572 60 K N 7.484 127.287 120.400 -0.996 0.000 2.568 60 K HA 0.201 nan 4.320 nan 0.000 0.273 60 K C -2.009 174.112 176.600 -0.798 0.000 0.951 60 K CA -1.377 54.400 56.287 -0.849 0.000 0.854 60 K CB 2.880 35.000 32.500 -0.634 0.000 1.424 60 K HN 0.024 7.744 8.250 -0.884 0.000 0.427 61 S N 0.205 115.599 115.700 -0.510 0.000 2.632 61 S HA 0.136 nan 4.470 nan 0.000 0.271 61 S C 0.672 175.152 174.600 -0.200 0.000 1.260 61 S CA 0.257 58.301 58.200 -0.260 0.000 1.010 61 S CB 0.432 63.556 63.200 -0.127 0.000 0.965 61 S HN 0.118 8.162 8.310 -0.443 0.000 0.534 62 G N 0.991 109.715 108.800 -0.126 0.000 2.295 62 G HA2 -0.197 nan 3.960 nan 0.000 0.287 62 G HA3 -0.197 nan 3.960 nan 0.000 0.287 62 G C -0.425 174.409 174.900 -0.110 0.000 1.055 62 G CA 0.046 45.080 45.100 -0.110 0.000 0.922 62 G HN 0.222 8.454 8.290 -0.095 0.000 0.503 63 I N -0.046 120.476 120.570 -0.080 0.000 2.371 63 I HA -0.074 nan 4.170 nan 0.000 0.290 63 I C -1.755 174.332 176.117 -0.049 0.000 1.028 63 I CA -0.142 61.143 61.300 -0.025 0.000 1.345 63 I CB 0.493 38.506 38.000 0.022 0.000 1.407 63 I HN -0.318 7.843 8.210 -0.082 0.000 0.501 64 Q N 7.410 127.169 119.800 -0.068 0.000 2.293 64 Q HA 0.614 nan 4.340 nan 0.000 0.261 64 Q C -1.668 174.272 176.000 -0.100 0.000 0.960 64 Q CA -1.440 54.311 55.803 -0.086 0.000 0.882 64 Q CB 3.075 31.737 28.738 -0.127 0.000 1.275 64 Q HN 0.444 8.675 8.270 -0.066 0.000 0.445 65 V N 7.486 127.364 119.914 -0.060 0.000 2.406 65 V HA 0.363 nan 4.120 nan 0.000 0.272 65 V C -1.376 174.720 176.094 0.003 0.000 1.043 65 V CA -0.282 61.993 62.300 -0.041 0.000 0.915 65 V CB 0.111 31.926 31.823 -0.013 0.000 0.988 65 V HN 0.901 9.068 8.190 -0.039 0.000 0.466 66 R N 6.706 127.194 120.500 -0.021 0.000 2.288 66 R HA 0.745 nan 4.340 nan 0.000 0.326 66 R C -0.802 175.574 176.300 0.127 0.000 0.959 66 R CA -1.248 54.899 56.100 0.079 0.000 0.834 66 R CB 0.505 30.719 30.300 -0.143 0.000 1.157 66 R HN 0.667 8.895 8.270 -0.070 0.000 0.470 70 E N 0.161 120.475 120.200 0.191 0.000 2.283 70 E HA 0.104 nan 4.350 nan 0.000 0.278 70 E C -1.230 175.575 176.600 0.341 0.000 1.027 70 E CA 0.397 56.938 56.400 0.234 0.000 0.843 70 E CB 0.962 30.751 29.700 0.148 0.000 1.062 70 E HN -0.503 7.955 8.360 0.217 0.033 0.401 71 D N 3.331 123.887 120.400 0.260 0.000 3.136 71 D HA 0.143 nan 4.640 nan 0.000 0.254 71 D C -1.108 175.395 176.300 0.339 0.000 1.563 71 D CA 0.945 55.115 54.000 0.284 0.000 1.225 71 D CB 2.744 43.624 40.800 0.133 0.000 1.079 71 D HN 0.010 8.484 8.370 0.174 0.000 0.314 72 N N 0.998 119.804 118.700 0.177 0.000 2.406 72 N HA 0.096 nan 4.740 nan 0.000 0.265 72 N C 2.192 177.716 175.510 0.024 0.000 1.203 72 N CA 0.235 53.357 53.050 0.120 0.000 0.945 72 N CB 0.458 38.992 38.487 0.078 0.000 1.165 72 N HN -0.405 8.323 8.380 0.132 -0.268 0.485 73 I N 2.218 122.718 120.570 -0.116 0.000 3.001 73 I HA -0.249 nan 4.170 nan 0.000 0.268 73 I C -0.267 175.764 176.117 -0.143 0.000 1.267 73 I CA 2.012 63.143 61.300 -0.282 0.000 1.472 73 I CB -0.452 37.133 38.000 -0.692 0.000 1.089 73 I HN 0.289 8.445 8.210 -0.090 0.000 0.468 74 N N -2.774 115.888 118.700 -0.063 0.000 2.280 74 N HA 0.092 nan 4.740 nan 0.000 0.192 74 N C -0.825 174.689 175.510 0.007 0.000 1.109 74 N CA 0.373 53.408 53.050 -0.025 0.000 0.855 74 N CB 1.190 39.672 38.487 -0.008 0.000 0.974 74 N HN 0.002 8.340 8.380 -0.053 0.010 0.482 75 V N -0.276 119.651 119.914 0.022 0.000 2.638 75 V HA 0.102 nan 4.120 nan 0.000 0.306 75 V C -0.892 175.236 176.094 0.055 0.000 1.052 75 V CA -0.990 61.332 62.300 0.037 0.000 0.885 75 V CB 3.133 34.976 31.823 0.033 0.000 0.999 75 V HN -0.708 7.327 8.190 0.015 0.164 0.424 76 V N 6.755 126.704 119.914 0.058 0.000 2.397 76 V HA -0.085 nan 4.120 nan 0.000 0.262 76 V C -0.089 176.018 176.094 0.020 0.000 1.047 76 V CA 0.663 62.993 62.300 0.049 0.000 1.003 76 V CB -1.241 30.605 31.823 0.038 0.000 1.037 76 V HN 0.419 8.640 8.190 0.052 0.000 0.480 77 E N 8.102 128.313 120.200 0.017 0.000 2.473 77 E HA 0.127 nan 4.350 nan 0.000 0.204 77 E C 0.612 177.209 176.600 -0.004 0.000 0.994 77 E CA -0.052 56.355 56.400 0.013 0.000 0.945 77 E CB 0.822 30.538 29.700 0.028 0.000 0.990 77 E HN 0.376 9.250 8.360 0.023 -0.501 0.493 78 G N -1.017 107.767 108.800 -0.026 0.000 2.316 78 G HA2 -0.316 nan 3.960 nan 0.000 0.203 78 G HA3 -0.316 nan 3.960 nan 0.000 0.203 78 G C 0.058 174.927 174.900 -0.051 0.000 0.999 78 G CA 0.294 45.369 45.100 -0.041 0.000 0.649 78 G HN 0.156 8.699 8.290 -0.033 -0.273 0.489 79 N N -0.653 118.025 118.700 -0.035 0.000 2.280 79 N HA -0.033 nan 4.740 nan 0.000 0.192 79 N C -1.093 174.387 175.510 -0.050 0.000 1.109 79 N CA -0.146 52.884 53.050 -0.032 0.000 0.855 79 N CB 0.533 39.018 38.487 -0.003 0.000 0.974 79 N HN 0.222 8.590 8.380 -0.019 0.000 0.482 80 E N -1.208 118.932 120.200 -0.101 0.000 2.383 80 E HA 0.025 nan 4.350 nan 0.000 0.264 80 E C -1.025 175.417 176.600 -0.263 0.000 1.050 80 E CA 0.205 56.510 56.400 -0.158 0.000 0.896 80 E CB 0.370 29.891 29.700 -0.299 0.000 0.982 80 E HN -0.479 7.758 8.360 -0.108 0.059 0.424 81 Q N 3.297 123.014 119.800 -0.139 0.000 2.290 81 Q HA 0.317 nan 4.340 nan 0.000 0.269 81 Q C -1.477 174.586 176.000 0.105 0.000 1.016 81 Q CA -1.227 54.513 55.803 -0.104 0.000 0.754 81 Q CB 3.095 31.823 28.738 -0.017 0.000 1.247 81 Q HN 0.391 8.556 8.270 0.002 0.106 0.451 82 F N 3.328 123.262 119.950 -0.027 0.000 2.332 82 F HA 0.583 nan 4.527 nan 0.000 0.368 82 F C -0.354 175.424 175.800 -0.036 0.000 1.110 82 F CA -2.969 55.009 58.000 -0.036 0.000 1.087 82 F CB 0.064 39.040 39.000 -0.040 0.000 1.235 82 F HN 0.298 8.525 8.300 -0.122 0.000 0.470 83 I N 5.262 125.915 120.570 0.137 0.000 2.436 83 I HA 0.246 nan 4.170 nan 0.000 0.289 83 I C -1.227 174.896 176.117 0.011 0.000 1.010 83 I CA -1.329 60.001 61.300 0.051 0.000 1.098 83 I CB 3.598 41.609 38.000 0.020 0.000 1.266 83 I HN 0.879 9.171 8.210 0.137 0.000 0.434 84 S N 6.401 122.097 115.700 -0.006 0.000 2.576 84 S HA 0.169 nan 4.470 nan 0.000 0.276 84 S C -0.545 174.024 174.600 -0.053 0.000 1.339 84 S CA -0.628 57.553 58.200 -0.031 0.000 1.039 84 S CB 0.923 64.106 63.200 -0.030 0.000 0.902 84 S HN 0.472 8.783 8.310 0.001 0.000 0.516 85 A N 3.790 126.575 122.820 -0.059 0.000 2.401 85 A HA 0.275 nan 4.320 nan 0.000 0.259 85 A C 0.469 178.006 177.584 -0.079 0.000 1.103 85 A CA -0.493 51.498 52.037 -0.077 0.000 0.789 85 A CB 0.342 19.308 19.000 -0.056 0.000 1.035 85 A HN 0.398 8.516 8.150 -0.052 0.000 0.491 86 S N 3.072 118.705 115.700 -0.111 0.000 2.492 86 S HA 0.062 nan 4.470 nan 0.000 0.218 86 S C 0.316 174.874 174.600 -0.069 0.000 1.016 86 S CA 0.694 58.840 58.200 -0.090 0.000 0.916 86 S CB 1.019 64.155 63.200 -0.108 0.000 0.791 86 S HN 0.870 8.980 8.310 -0.159 0.104 0.513 87 K N 0.435 120.782 120.400 -0.088 0.000 2.542 87 K HA 0.165 nan 4.320 nan 0.000 0.259 87 K C -2.236 174.369 176.600 0.008 0.000 0.932 87 K CA 0.121 56.392 56.287 -0.027 0.000 0.820 87 K CB 2.814 35.295 32.500 -0.032 0.000 1.345 87 K HN -0.783 7.381 8.250 -0.144 0.000 0.432 88 S N 3.158 118.918 115.700 0.101 0.000 2.500 88 S HA 0.749 nan 4.470 nan 0.000 0.301 88 S C -0.959 173.761 174.600 0.200 0.000 1.092 88 S CA -0.491 57.814 58.200 0.174 0.000 1.030 88 S CB 1.777 65.133 63.200 0.260 0.000 1.031 88 S HN 0.212 8.588 8.310 0.111 0.000 0.483 89 I N 6.548 127.259 120.570 0.234 0.000 2.420 89 I HA 0.130 nan 4.170 nan 0.000 0.282 89 I C -1.630 174.652 176.117 0.275 0.000 1.019 89 I CA -0.650 60.793 61.300 0.238 0.000 1.130 89 I CB 2.126 40.285 38.000 0.264 0.000 1.262 89 I HN 0.945 9.202 8.210 0.258 0.108 0.454 90 V N 7.497 127.500 119.914 0.148 0.000 2.649 90 V HA 0.005 nan 4.120 nan 0.000 0.292 90 V C -0.136 176.022 176.094 0.106 0.000 1.055 90 V CA -0.993 61.359 62.300 0.087 0.000 1.023 90 V CB 0.042 31.822 31.823 -0.072 0.000 0.992 90 V HN 0.311 8.546 8.190 0.076 0.000 0.480 91 H N 7.972 126.975 119.070 -0.112 0.000 3.140 91 H HA -0.077 nan 4.556 nan 0.000 0.316 91 H C 0.734 175.935 175.328 -0.210 0.000 0.986 91 H CA 0.652 56.418 56.048 -0.470 0.000 1.397 91 H CB 1.499 30.894 29.762 -0.611 0.000 1.377 91 H HN 0.048 8.351 8.280 0.038 0.000 0.585 92 P HA -0.089 nan 4.420 nan 0.000 0.222 92 P C -0.345 176.927 177.300 -0.048 0.000 1.147 92 P CA 1.700 64.665 63.100 -0.225 0.000 0.790 92 P CB 0.260 31.820 31.700 -0.232 0.000 0.780 93 S N -2.072 113.703 115.700 0.125 0.000 2.574 93 S HA 0.074 nan 4.470 nan 0.000 0.242 93 S C -1.086 173.611 174.600 0.162 0.000 0.982 93 S CA -0.199 58.100 58.200 0.165 0.000 0.977 93 S CB 0.669 63.970 63.200 0.167 0.000 0.814 93 S HN -0.547 7.840 8.310 0.148 0.012 0.464 94 Y N 4.846 125.181 120.300 0.057 0.000 2.632 94 Y HA -0.316 nan 4.550 nan 0.000 0.329 94 Y C -1.494 174.395 175.900 -0.018 0.000 1.174 94 Y CA 1.007 59.105 58.100 -0.003 0.000 1.469 94 Y CB 0.113 38.570 38.460 -0.005 0.000 1.242 94 Y HN -0.626 7.745 8.280 0.267 0.069 0.540 95 N N 8.422 126.794 118.700 -0.548 0.000 2.511 95 N HA 0.208 nan 4.740 nan 0.000 0.249 95 N C 0.082 175.064 175.510 -0.879 0.000 0.971 95 N CA -1.298 51.402 53.050 -0.583 0.000 0.938 95 N CB 1.151 39.467 38.487 -0.286 0.000 1.131 95 N HN 0.034 8.225 8.380 -0.316 0.000 0.505 96 S N 6.084 121.246 115.700 -0.896 0.000 2.481 96 S HA -0.083 nan 4.470 nan 0.000 0.231 96 S C 0.893 175.309 174.600 -0.307 0.000 0.996 96 S CA 2.325 60.179 58.200 -0.577 0.000 0.942 96 S CB -0.077 62.980 63.200 -0.238 0.000 0.768 96 S HN 0.575 8.444 8.310 -0.736 0.000 0.520 97 N N 1.691 120.221 118.700 -0.283 0.000 2.207 97 N HA -0.000 nan 4.740 nan 0.000 0.182 97 N C 1.376 176.720 175.510 -0.277 0.000 1.020 97 N CA 1.980 54.894 53.050 -0.228 0.000 0.858 97 N CB 0.236 38.618 38.487 -0.176 0.000 0.991 97 N HN 0.097 8.500 8.380 -0.304 -0.205 0.427 98 T N -4.741 109.643 114.554 -0.282 0.000 3.057 98 T HA 0.088 nan 4.350 nan 0.000 0.254 98 T C 0.671 175.146 174.700 -0.376 0.000 1.094 98 T CA -0.236 61.681 62.100 -0.304 0.000 1.088 98 T CB 1.019 69.770 68.868 -0.195 0.000 0.934 98 T HN -0.504 7.846 8.240 -0.268 -0.271 0.497 99 L N -2.095 118.938 121.223 -0.317 0.000 4.496 99 L HA -0.391 nan 4.340 nan 0.000 0.419 99 L C -1.110 175.760 176.870 0.000 0.000 1.139 99 L CA 0.047 54.791 54.840 -0.159 0.000 0.975 99 L CB -2.632 39.237 42.059 -0.316 0.000 2.099 99 L HN 0.197 8.182 8.230 -0.333 0.045 0.818 100 N N 0.767 119.437 118.700 -0.051 0.000 2.492 100 N HA -0.112 nan 4.740 nan 0.000 0.262 100 N C -0.011 175.541 175.510 0.071 0.000 1.202 100 N CA 1.166 54.232 53.050 0.027 0.000 0.926 100 N CB 0.617 39.097 38.487 -0.012 0.000 1.078 100 N HN -0.598 7.632 8.380 -0.138 0.067 0.454 101 N N 0.266 119.014 118.700 0.079 0.000 2.758 101 N HA -0.468 nan 4.740 nan 0.000 0.248 101 N C -1.273 174.226 175.510 -0.018 0.000 1.076 101 N CA 1.436 54.445 53.050 -0.069 0.000 0.696 101 N CB -1.422 36.918 38.487 -0.244 0.000 0.979 101 N HN 0.652 9.100 8.380 0.114 0.000 0.550 102 D N -0.085 120.365 120.400 0.084 0.000 2.545 102 D HA 0.092 nan 4.640 nan 0.000 0.227 102 D C -1.806 174.425 176.300 -0.114 0.000 1.150 102 D CA -0.272 53.767 54.000 0.065 0.000 1.046 102 D CB -0.517 40.433 40.800 0.251 0.000 1.098 102 D HN -0.248 8.191 8.370 0.115 0.000 0.502 103 I N 3.348 123.778 120.570 -0.234 0.000 2.722 103 I HA 0.693 nan 4.170 nan 0.000 0.292 103 I C -3.118 172.975 176.117 -0.039 0.000 1.267 103 I CA -0.956 60.239 61.300 -0.174 0.000 1.036 103 I CB 3.709 41.482 38.000 -0.379 0.000 1.281 103 I HN -0.132 7.872 8.210 -0.258 0.051 0.423 104 M N 5.004 124.657 119.600 0.089 0.000 2.569 104 M HA 0.848 nan 4.480 nan 0.000 0.279 104 M C -2.660 173.790 176.300 0.250 0.000 1.253 104 M CA -1.014 54.418 55.300 0.219 0.000 0.867 104 M CB 4.668 37.340 32.600 0.119 0.000 1.727 104 M HN 0.625 8.952 8.290 0.061 0.000 0.467 105 L N -0.631 120.768 121.223 0.294 0.000 2.325 105 L HA 0.852 nan 4.340 nan 0.000 0.278 105 L C -1.300 175.750 176.870 0.300 0.000 1.023 105 L CA -1.098 53.907 54.840 0.276 0.000 0.811 105 L CB 2.711 44.879 42.059 0.181 0.000 1.249 105 L HN 0.406 8.852 8.230 0.361 0.000 0.431 106 I N 1.296 122.027 120.570 0.269 0.000 2.447 106 I HA 0.423 nan 4.170 nan 0.000 0.287 106 I C -1.997 174.053 176.117 -0.112 0.000 1.023 106 I CA -1.029 60.328 61.300 0.096 0.000 1.083 106 I CB 2.690 40.722 38.000 0.054 0.000 1.245 106 I HN 0.993 9.385 8.210 0.302 0.000 0.434 107 K N 7.044 127.167 120.400 -0.462 0.000 2.183 107 K HA 0.562 nan 4.320 nan 0.000 0.274 107 K C -1.135 175.176 176.600 -0.483 0.000 1.009 107 K CA -1.535 54.167 56.287 -0.975 0.000 0.888 107 K CB 2.138 33.817 32.500 -1.368 0.000 1.078 107 K HN 0.695 8.765 8.250 -0.301 0.000 0.459 108 L N 5.725 126.700 121.223 -0.413 0.000 2.417 108 L HA -0.011 nan 4.340 nan 0.000 0.268 108 L C 0.479 177.231 176.870 -0.197 0.000 1.158 108 L CA 0.224 54.931 54.840 -0.222 0.000 0.819 108 L CB 0.131 42.102 42.059 -0.146 0.000 1.112 108 L HN 0.664 8.474 8.230 -0.517 0.110 0.458 109 K N 1.069 121.394 120.400 -0.124 0.000 2.097 109 K HA -0.317 nan 4.320 nan 0.000 0.206 109 K C -0.084 176.468 176.600 -0.080 0.000 1.049 109 K CA 2.508 58.738 56.287 -0.095 0.000 0.933 109 K CB 0.318 32.781 32.500 -0.061 0.000 0.717 109 K HN 0.516 8.705 8.250 -0.101 0.000 0.442 110 S N -3.837 111.821 115.700 -0.069 0.000 2.632 110 S HA 0.185 nan 4.470 nan 0.000 0.289 110 S C -1.677 172.893 174.600 -0.050 0.000 1.115 110 S CA -1.626 56.543 58.200 -0.051 0.000 0.889 110 S CB 3.059 66.240 63.200 -0.031 0.000 1.116 110 S HN -0.677 7.594 8.310 -0.066 0.000 0.486 111 A N 0.343 123.144 122.820 -0.032 0.000 2.440 111 A HA 0.067 nan 4.320 nan 0.000 0.251 111 A C -0.386 177.195 177.584 -0.005 0.000 1.089 111 A CA -0.254 51.773 52.037 -0.017 0.000 0.779 111 A CB 0.259 19.259 19.000 0.001 0.000 1.022 111 A HN 0.180 8.314 8.150 -0.026 0.000 0.492 112 A N 3.832 126.655 122.820 0.005 0.000 2.483 112 A HA -0.111 nan 4.320 nan 0.000 0.238 112 A C -0.746 176.847 177.584 0.015 0.000 1.070 112 A CA 0.254 52.300 52.037 0.014 0.000 0.770 112 A CB 0.710 19.728 19.000 0.030 0.000 1.008 112 A HN 0.429 8.502 8.150 0.002 0.078 0.497 113 S N 1.156 116.862 115.700 0.010 0.000 2.400 113 S HA 0.003 nan 4.470 nan 0.000 0.295 113 S C -0.685 173.925 174.600 0.016 0.000 1.113 113 S CA -0.680 57.525 58.200 0.009 0.000 1.064 113 S CB 0.087 63.286 63.200 -0.002 0.000 0.990 113 S HN 0.050 8.714 8.310 0.005 -0.351 0.502 114 L N 6.933 128.169 121.223 0.023 0.000 2.305 114 L HA 0.201 nan 4.340 nan 0.000 0.281 114 L C -0.696 176.189 176.870 0.024 0.000 1.085 114 L CA -0.436 54.422 54.840 0.030 0.000 0.813 114 L CB 0.437 42.519 42.059 0.038 0.000 1.157 114 L HN 0.249 8.492 8.230 0.022 0.000 0.436 115 N N 4.353 123.069 118.700 0.026 0.000 3.316 115 N HA 0.233 nan 4.740 nan 0.000 0.300 115 N C -0.984 174.542 175.510 0.026 0.000 1.567 115 N CA -0.760 52.303 53.050 0.021 0.000 0.821 115 N CB 1.642 40.137 38.487 0.013 0.000 1.748 115 N HN 0.512 8.807 8.380 0.031 0.104 0.603 116 S N -2.176 113.537 115.700 0.021 0.000 2.419 116 S HA -0.241 nan 4.470 nan 0.000 0.235 116 S C 0.586 175.200 174.600 0.023 0.000 1.019 116 S CA 2.236 60.451 58.200 0.024 0.000 0.982 116 S CB 0.397 63.607 63.200 0.018 0.000 0.789 116 S HN 0.173 8.493 8.310 0.017 0.000 0.490 117 R N -1.814 118.698 120.500 0.019 0.000 2.282 117 R HA 0.130 nan 4.340 nan 0.000 0.195 117 R C -1.279 175.032 176.300 0.019 0.000 0.909 117 R CA 0.245 56.353 56.100 0.014 0.000 1.039 117 R CB 1.746 32.052 30.300 0.010 0.000 1.015 117 R HN -0.279 8.232 8.270 0.017 -0.232 0.513 118 V N 0.557 120.488 119.914 0.029 0.000 2.409 118 V HA 0.177 nan 4.120 nan 0.000 0.290 118 V C -2.426 173.703 176.094 0.058 0.000 1.017 118 V CA -1.322 61.003 62.300 0.042 0.000 0.841 118 V CB 2.016 33.862 31.823 0.038 0.000 1.003 118 V HN -0.587 7.724 8.190 0.027 -0.105 0.426 119 A N 7.210 130.081 122.820 0.085 0.000 2.520 119 A HA 0.601 nan 4.320 nan 0.000 0.298 119 A C -2.014 175.661 177.584 0.151 0.000 1.051 119 A CA -1.079 51.021 52.037 0.105 0.000 0.690 119 A CB 2.898 21.964 19.000 0.109 0.000 1.281 119 A HN -0.184 7.911 8.150 0.090 0.109 0.402 120 S N 0.518 116.290 115.700 0.120 0.000 2.603 120 S HA 0.039 nan 4.470 nan 0.000 0.268 120 S C -0.443 174.211 174.600 0.088 0.000 1.317 120 S CA -0.216 58.056 58.200 0.119 0.000 1.012 120 S CB 0.885 64.134 63.200 0.083 0.000 0.926 120 S HN -0.041 8.325 8.310 0.093 0.000 0.539 121 I N 1.463 122.048 120.570 0.026 0.000 2.460 121 I HA 0.094 nan 4.170 nan 0.000 0.298 121 I C -1.159 174.905 176.117 -0.088 0.000 0.989 121 I CA -1.666 59.549 61.300 -0.141 0.000 1.173 121 I CB 2.440 40.147 38.000 -0.487 0.000 1.338 121 I HN 0.539 8.788 8.210 0.064 0.000 0.456 122 S N 7.365 123.011 115.700 -0.091 0.000 2.549 122 S HA 0.102 nan 4.470 nan 0.000 0.279 122 S C -0.687 173.880 174.600 -0.054 0.000 1.321 122 S CA 0.013 58.180 58.200 -0.055 0.000 1.054 122 S CB 0.407 63.580 63.200 -0.045 0.000 0.899 122 S HN 0.443 8.686 8.310 -0.112 0.000 0.497 123 L N 3.071 124.277 121.223 -0.028 0.000 2.452 123 L HA 0.172 nan 4.340 nan 0.000 0.267 123 L C -1.266 175.597 176.870 -0.012 0.000 1.188 123 L CA -2.266 52.568 54.840 -0.010 0.000 0.821 123 L CB -0.349 41.711 42.059 0.001 0.000 1.102 123 L HN 0.296 8.512 8.230 -0.024 0.000 0.470 124 P HA 0.090 nan 4.420 nan 0.000 0.277 124 P C -1.195 176.102 177.300 -0.006 0.000 1.240 124 P CA -0.355 62.740 63.100 -0.009 0.000 0.798 124 P CB 0.741 32.436 31.700 -0.008 0.000 0.979 128 c N 1.929 120.502 118.600 -0.046 0.000 2.593 128 c HA 0.030 nan 4.570 nan 0.000 0.409 128 c C -0.262 173.767 174.090 -0.102 0.000 1.304 128 c CA -0.882 55.407 56.329 -0.067 0.000 2.007 128 c CB 0.317 42.791 42.510 -0.061 0.000 2.614 128 c HN 0.224 8.429 8.230 -0.040 0.000 0.585 129 A N 4.126 126.850 122.820 -0.159 0.000 2.425 129 A HA 0.196 nan 4.320 nan 0.000 0.249 129 A C -0.793 176.673 177.584 -0.196 0.000 1.084 129 A CA 0.191 52.118 52.037 -0.183 0.000 0.781 129 A CB 0.519 19.375 19.000 -0.241 0.000 1.019 129 A HN 0.331 8.460 8.150 -0.171 -0.082 0.490 133 G N 1.529 110.294 108.800 -0.058 0.000 2.258 133 G HA2 -0.344 nan 3.960 nan 0.000 0.233 133 G HA3 -0.344 nan 3.960 nan 0.000 0.233 133 G C -0.387 174.480 174.900 -0.055 0.000 1.006 133 G CA -0.011 45.061 45.100 -0.046 0.000 0.620 133 G HN 0.548 8.700 8.290 -0.060 0.102 0.511 134 T N 4.746 119.254 114.554 -0.078 0.000 2.867 134 T HA -0.135 nan 4.350 nan 0.000 0.297 134 T C -0.675 173.979 174.700 -0.076 0.000 0.989 134 T CA 1.687 63.739 62.100 -0.080 0.000 1.159 134 T CB 0.171 68.972 68.868 -0.111 0.000 0.928 134 T HN -0.398 7.701 8.240 -0.091 0.085 0.538 135 Q N 4.874 124.645 119.800 -0.049 0.000 2.293 135 Q HA 0.487 nan 4.340 nan 0.000 0.251 135 Q C -1.150 174.828 176.000 -0.036 0.000 0.930 135 Q CA 0.128 55.911 55.803 -0.034 0.000 0.893 135 Q CB 1.647 30.382 28.738 -0.005 0.000 1.215 135 Q HN 0.211 8.457 8.270 -0.040 0.000 0.425 136 c N 3.009 121.590 118.600 -0.033 0.000 3.080 136 c HA 0.786 nan 4.570 nan 0.000 0.307 136 c C -1.631 172.460 174.090 0.002 0.000 1.311 136 c CA -1.574 54.736 56.329 -0.030 0.000 1.533 136 c CB 4.063 46.532 42.510 -0.068 0.000 1.970 136 c HN 0.561 8.664 8.230 -0.032 0.108 0.467 137 L N 1.066 122.299 121.223 0.017 0.000 2.305 137 L HA 0.831 nan 4.340 nan 0.000 0.284 137 L C -2.262 174.618 176.870 0.016 0.000 1.013 137 L CA -1.050 53.815 54.840 0.041 0.000 0.819 137 L CB 2.531 44.636 42.059 0.077 0.000 1.227 137 L HN 0.616 8.853 8.230 0.012 0.000 0.417 138 I N 7.878 128.443 120.570 -0.008 0.000 2.404 138 I HA 0.602 nan 4.170 nan 0.000 0.293 138 I C -1.795 174.292 176.117 -0.050 0.000 0.992 138 I CA -0.887 60.401 61.300 -0.021 0.000 1.149 138 I CB 1.414 39.397 38.000 -0.029 0.000 1.315 138 I HN 1.163 9.269 8.210 0.004 0.106 0.446 139 S N 5.309 120.973 115.700 -0.061 0.000 2.564 139 S HA 0.812 nan 4.470 nan 0.000 0.274 139 S C -0.861 173.625 174.600 -0.190 0.000 1.124 139 S CA -1.851 56.244 58.200 -0.176 0.000 0.869 139 S CB 3.262 66.314 63.200 -0.246 0.000 1.105 139 S HN -0.119 8.186 8.310 -0.010 0.000 0.472 140 G N 0.194 108.808 108.800 -0.311 0.000 2.356 140 G HA2 0.220 nan 3.960 nan 0.000 0.294 140 G HA3 0.220 nan 3.960 nan 0.000 0.294 140 G C -2.175 172.527 174.900 -0.329 0.000 1.423 140 G CA 0.410 45.347 45.100 -0.271 0.000 0.806 140 G HN 0.435 8.507 8.290 -0.363 0.000 0.527 141 W N 0.168 121.417 121.300 -0.086 0.000 3.239 141 W HA 0.339 nan 4.660 nan 0.000 0.368 141 W C 0.127 176.650 176.519 0.008 0.000 1.154 141 W CA -0.816 56.447 57.345 -0.137 0.000 1.860 141 W CB 0.555 29.758 29.460 -0.428 0.000 1.094 141 W HN 0.554 8.882 8.180 0.246 0.000 0.643 142 G N 0.091 109.026 108.800 0.224 0.000 2.653 142 G HA2 -0.172 nan 3.960 nan 0.000 0.265 142 G HA3 -0.172 nan 3.960 nan 0.000 0.265 142 G C -1.168 173.650 174.900 -0.136 0.000 1.237 142 G CA -0.564 44.641 45.100 0.175 0.000 0.946 142 G HN -0.399 8.198 8.290 0.167 -0.207 0.522 143 N N -0.168 118.274 118.700 -0.431 0.000 2.356 143 N HA -0.236 nan 4.740 nan 0.000 0.252 143 N C 1.040 176.393 175.510 -0.262 0.000 1.241 143 N CA 1.145 53.805 53.050 -0.651 0.000 0.861 143 N CB 0.811 38.962 38.487 -0.560 0.000 1.075 143 N HN 0.119 8.341 8.380 -0.264 0.000 0.461 144 T N 0.238 114.658 114.554 -0.224 0.000 3.069 144 T HA 0.100 nan 4.350 nan 0.000 0.252 144 T C -0.030 174.630 174.700 -0.067 0.000 1.053 144 T CA -0.154 61.884 62.100 -0.103 0.000 0.964 144 T CB 0.848 69.675 68.868 -0.069 0.000 1.005 144 T HN 0.251 8.309 8.240 -0.302 0.000 0.532 145 K N 2.538 122.891 120.400 -0.078 0.000 2.292 145 K HA 0.365 nan 4.320 nan 0.000 0.257 145 K C -0.143 176.444 176.600 -0.020 0.000 0.940 145 K CA -1.513 54.753 56.287 -0.035 0.000 0.811 145 K CB 2.210 34.696 32.500 -0.022 0.000 1.120 145 K HN -0.697 7.753 8.250 -0.130 -0.277 0.428 146 S N 2.833 118.533 115.700 -0.001 0.000 2.481 146 S HA -0.132 nan 4.470 nan 0.000 0.231 146 S C -0.225 174.386 174.600 0.019 0.000 0.996 146 S CA 1.444 59.652 58.200 0.013 0.000 0.942 146 S CB 0.392 63.604 63.200 0.019 0.000 0.768 146 S HN 0.357 8.667 8.310 -0.000 0.000 0.520 147 S N 0.007 115.716 115.700 0.016 0.000 2.779 147 S HA 0.123 nan 4.470 nan 0.000 0.293 147 S C -0.640 173.974 174.600 0.022 0.000 1.150 147 S CA -0.621 57.592 58.200 0.021 0.000 1.057 147 S CB 0.995 64.207 63.200 0.018 0.000 1.021 147 S HN -0.723 7.519 8.310 0.010 0.074 0.485 148 G N 1.478 110.297 108.800 0.031 0.000 2.725 148 G HA2 -0.304 nan 3.960 nan 0.000 0.220 148 G HA3 -0.304 nan 3.960 nan 0.000 0.220 148 G C -2.069 172.856 174.900 0.042 0.000 1.357 148 G CA -0.670 44.454 45.100 0.040 0.000 0.866 148 G HN 0.016 8.326 8.290 0.035 0.000 0.548 149 T N -4.404 110.189 114.554 0.065 0.000 2.881 149 T HA 0.260 nan 4.350 nan 0.000 0.290 149 T C -1.407 173.355 174.700 0.104 0.000 1.000 149 T CA -1.157 60.998 62.100 0.093 0.000 0.978 149 T CB 2.221 71.242 68.868 0.254 0.000 0.997 149 T HN -0.257 8.024 8.240 0.067 0.000 0.443 150 S N 4.819 120.528 115.700 0.016 0.000 2.706 150 S HA 0.344 nan 4.470 nan 0.000 0.270 150 S C -1.695 172.867 174.600 -0.063 0.000 1.163 150 S CA 0.403 58.640 58.200 0.062 0.000 1.042 150 S CB 2.337 65.554 63.200 0.029 0.000 1.079 150 S HN 0.781 9.401 8.310 -0.124 -0.385 0.474 151 Y N 6.249 126.583 120.300 0.057 0.000 2.350 151 Y HA 0.159 nan 4.550 nan 0.000 0.340 151 Y C -1.521 174.422 175.900 0.072 0.000 1.006 151 Y CA -2.583 55.562 58.100 0.074 0.000 1.166 151 Y CB 0.116 38.625 38.460 0.081 0.000 1.168 151 Y HN 0.217 8.783 8.280 0.476 0.000 0.502 152 P HA -0.005 nan 4.420 nan 0.000 0.274 152 P C -1.497 175.925 177.300 0.204 0.000 1.231 152 P CA -0.182 63.005 63.100 0.144 0.000 0.790 152 P CB 1.228 32.981 31.700 0.089 0.000 0.951 153 D N -0.027 120.470 120.400 0.162 0.000 2.327 153 D HA 0.004 nan 4.640 nan 0.000 0.205 153 D C -1.300 175.152 176.300 0.253 0.000 0.989 153 D CA 1.063 55.155 54.000 0.153 0.000 0.873 153 D CB 0.874 41.726 40.800 0.086 0.000 0.955 153 D HN 0.610 9.055 8.370 0.124 0.000 0.515 154 V N -8.521 111.538 119.914 0.241 0.000 2.732 154 V HA 0.490 nan 4.120 nan 0.000 0.310 154 V C -0.901 175.240 176.094 0.078 0.000 1.053 154 V CA -3.414 59.027 62.300 0.235 0.000 0.957 154 V CB 2.386 34.270 31.823 0.101 0.000 1.018 154 V HN -0.842 7.449 8.190 0.167 0.000 0.452 155 L N 3.177 124.309 121.223 -0.152 0.000 2.455 155 L HA 0.087 nan 4.340 nan 0.000 0.272 155 L C -0.559 176.060 176.870 -0.418 0.000 1.174 155 L CA 0.954 55.395 54.840 -0.666 0.000 0.869 155 L CB 0.970 42.563 42.059 -0.777 0.000 1.130 155 L HN -0.063 8.390 8.230 0.032 -0.203 0.474 156 K N 5.376 125.512 120.400 -0.440 0.000 2.164 156 K HA 0.665 nan 4.320 nan 0.000 0.258 156 K C -1.442 174.909 176.600 -0.415 0.000 0.951 156 K CA -2.361 53.718 56.287 -0.346 0.000 0.844 156 K CB 1.839 34.206 32.500 -0.222 0.000 1.099 156 K HN -0.021 7.903 8.250 -0.543 0.000 0.435 157 c N 1.159 119.410 118.600 -0.581 0.000 2.561 157 c HA 0.924 nan 4.570 nan 0.000 0.319 157 c C -1.977 171.795 174.090 -0.531 0.000 1.198 157 c CA -0.628 55.305 56.329 -0.660 0.000 1.665 157 c CB 2.730 44.621 42.510 -1.032 0.000 2.258 157 c HN 0.847 8.580 8.230 -0.654 0.105 0.493 158 L N 2.261 123.385 121.223 -0.166 0.000 2.464 158 L HA 0.486 nan 4.340 nan 0.000 0.266 158 L C -2.746 174.214 176.870 0.150 0.000 0.965 158 L CA -0.479 54.406 54.840 0.075 0.000 0.833 158 L CB 4.437 46.545 42.059 0.081 0.000 1.296 158 L HN 1.040 9.187 8.230 -0.139 0.000 0.405 159 K N 5.982 126.533 120.400 0.251 0.000 2.211 159 K HA 0.615 nan 4.320 nan 0.000 0.275 159 K C -1.583 175.132 176.600 0.191 0.000 1.024 159 K CA -0.586 55.811 56.287 0.183 0.000 0.887 159 K CB 1.094 33.699 32.500 0.176 0.000 1.084 159 K HN 0.527 8.980 8.250 0.338 0.000 0.463 160 A N 4.245 127.105 122.820 0.066 0.000 2.549 160 A HA 0.636 nan 4.320 nan 0.000 0.297 160 A C -3.329 174.167 177.584 -0.147 0.000 1.061 160 A CA -2.680 49.303 52.037 -0.091 0.000 0.690 160 A CB 2.353 21.266 19.000 -0.145 0.000 1.287 160 A HN 0.759 8.927 8.150 0.030 0.000 0.402 161 P HA 0.572 nan 4.420 nan 0.000 0.286 161 P C -1.199 176.024 177.300 -0.129 0.000 1.261 161 P CA -1.200 61.810 63.100 -0.149 0.000 0.821 161 P CB 1.109 32.735 31.700 -0.123 0.000 1.013 162 I N 1.093 121.603 120.570 -0.099 0.000 2.598 162 I HA -0.096 nan 4.170 nan 0.000 0.284 162 I C -0.150 175.945 176.117 -0.037 0.000 1.140 162 I CA 0.846 62.107 61.300 -0.064 0.000 1.420 162 I CB -0.153 37.727 38.000 -0.200 0.000 1.387 162 I HN 0.348 8.491 8.210 -0.113 0.000 0.553 163 L N 7.868 129.106 121.223 0.025 0.000 2.418 163 L HA 0.115 nan 4.340 nan 0.000 0.265 163 L C -0.287 176.601 176.870 0.031 0.000 1.143 163 L CA -0.406 54.446 54.840 0.020 0.000 0.809 163 L CB 0.218 42.300 42.059 0.038 0.000 1.124 163 L HN 0.223 8.509 8.230 0.093 0.000 0.456 164 S N 0.017 115.728 115.700 0.017 0.000 2.563 164 S HA -0.205 nan 4.470 nan 0.000 0.284 164 S C 0.703 175.328 174.600 0.041 0.000 1.331 164 S CA 0.365 58.577 58.200 0.020 0.000 1.047 164 S CB 1.182 64.390 63.200 0.013 0.000 0.859 164 S HN 0.112 8.427 8.310 0.009 0.000 0.514 165 D N 3.166 123.591 120.400 0.042 0.000 2.178 165 D HA -0.192 nan 4.640 nan 0.000 0.201 165 D C 2.001 178.333 176.300 0.054 0.000 0.980 165 D CA 3.084 57.119 54.000 0.058 0.000 0.842 165 D CB -0.347 40.483 40.800 0.050 0.000 0.948 165 D HN 0.461 8.848 8.370 0.028 0.000 0.472 166 S N -2.107 113.616 115.700 0.038 0.000 2.387 166 S HA -0.174 nan 4.470 nan 0.000 0.226 166 S C 2.135 176.755 174.600 0.033 0.000 1.026 166 S CA 3.149 61.369 58.200 0.034 0.000 0.972 166 S CB -0.097 63.117 63.200 0.023 0.000 0.814 166 S HN -0.010 8.309 8.310 0.031 0.010 0.477 167 S N 2.478 118.197 115.700 0.031 0.000 2.428 167 S HA -0.130 nan 4.470 nan 0.000 0.230 167 S C 1.888 176.510 174.600 0.037 0.000 1.014 167 S CA 2.899 61.114 58.200 0.025 0.000 0.957 167 S CB -0.367 62.845 63.200 0.019 0.000 0.784 167 S HN -0.342 7.985 8.310 0.029 0.000 0.499 168 c N 3.353 121.993 118.600 0.066 0.000 2.453 168 c HA -0.265 nan 4.570 nan 0.000 0.277 168 c C 1.599 175.770 174.090 0.136 0.000 1.262 168 c CA 4.019 60.414 56.329 0.110 0.000 1.718 168 c CB -1.394 41.185 42.510 0.115 0.000 2.031 168 c HN 0.114 8.381 8.230 0.062 0.000 0.480 169 K N -1.042 119.421 120.400 0.105 0.000 2.147 169 K HA -0.357 nan 4.320 nan 0.000 0.205 169 K C 1.557 178.203 176.600 0.076 0.000 1.049 169 K CA 3.095 59.446 56.287 0.106 0.000 0.936 169 K CB -0.104 32.444 32.500 0.080 0.000 0.722 169 K HN 0.179 8.481 8.250 0.087 0.000 0.446 170 S N -2.097 113.627 115.700 0.040 0.000 2.406 170 S HA -0.168 nan 4.470 nan 0.000 0.228 170 S C 0.651 175.229 174.600 -0.038 0.000 1.020 170 S CA 2.426 60.631 58.200 0.008 0.000 0.965 170 S CB 0.258 63.457 63.200 -0.002 0.000 0.798 170 S HN -0.452 7.883 8.310 0.042 0.000 0.488 171 A N -0.748 122.025 122.820 -0.078 0.000 1.968 171 A HA -0.031 nan 4.320 nan 0.000 0.217 171 A C -0.176 177.135 177.584 -0.455 0.000 1.169 171 A CA 1.953 53.819 52.037 -0.284 0.000 0.638 171 A CB 0.817 19.599 19.000 -0.364 0.000 0.812 171 A HN -0.401 7.653 8.150 -0.026 0.081 0.446 172 Y N -4.817 115.509 120.300 0.044 0.000 2.562 172 Y HA 0.486 nan 4.550 nan 0.000 0.363 172 Y C -2.683 173.273 175.900 0.094 0.000 0.991 172 Y CA -3.867 54.290 58.100 0.094 0.000 1.121 172 Y CB -0.387 38.157 38.460 0.140 0.000 1.159 172 Y HN -0.269 8.073 8.280 0.104 0.000 0.651 173 P HA -0.178 nan 4.420 nan 0.000 0.261 173 P C 0.252 177.625 177.300 0.120 0.000 1.183 173 P CA 1.207 64.372 63.100 0.108 0.000 0.761 173 P CB -0.265 31.472 31.700 0.061 0.000 0.785 174 G N 3.956 112.818 108.800 0.102 0.000 2.168 174 G HA2 -0.377 nan 3.960 nan 0.000 0.263 174 G HA3 -0.377 nan 3.960 nan 0.000 0.263 174 G C 0.144 175.099 174.900 0.093 0.000 0.977 174 G CA 0.828 45.976 45.100 0.080 0.000 0.659 174 G HN 0.596 8.943 8.290 0.096 0.000 0.533 175 Q N -2.072 117.824 119.800 0.159 0.000 2.280 175 Q HA 0.122 nan 4.340 nan 0.000 0.244 175 Q C -0.231 175.908 176.000 0.232 0.000 0.847 175 Q CA -0.134 55.773 55.803 0.174 0.000 0.945 175 Q CB 1.555 30.459 28.738 0.275 0.000 1.115 175 Q HN -0.418 7.922 8.270 0.199 0.050 0.513 176 I N 0.879 121.576 120.570 0.212 0.000 2.337 176 I HA -0.035 nan 4.170 nan 0.000 0.291 176 I C -0.189 176.004 176.117 0.126 0.000 1.046 176 I CA -1.401 60.008 61.300 0.181 0.000 1.324 176 I CB -1.426 36.664 38.000 0.151 0.000 1.409 176 I HN -0.425 7.903 8.210 0.196 0.000 0.494 177 T N 3.763 118.390 114.554 0.122 0.000 2.897 177 T HA 0.465 nan 4.350 nan 0.000 0.278 177 T C 1.343 176.093 174.700 0.084 0.000 0.981 177 T CA -1.780 60.371 62.100 0.085 0.000 0.973 177 T CB 2.238 71.149 68.868 0.071 0.000 1.092 177 T HN -0.377 7.956 8.240 0.155 0.000 0.543 178 S N -1.910 113.826 115.700 0.059 0.000 2.595 178 S HA -0.205 nan 4.470 nan 0.000 0.235 178 S C 0.854 175.489 174.600 0.060 0.000 0.974 178 S CA 2.175 60.406 58.200 0.052 0.000 0.942 178 S CB -0.331 62.882 63.200 0.021 0.000 0.766 178 S HN 0.315 8.652 8.310 0.045 0.000 0.536 179 N N -0.033 118.716 118.700 0.082 0.000 2.268 179 N HA 0.161 nan 4.740 nan 0.000 0.204 179 N C -1.446 174.178 175.510 0.190 0.000 1.124 179 N CA -0.173 52.953 53.050 0.127 0.000 0.838 179 N CB 0.972 39.553 38.487 0.155 0.000 0.994 179 N HN -0.546 7.805 8.380 0.081 0.077 0.489 180 M N -0.354 119.341 119.600 0.159 0.000 2.518 180 M HA 0.515 nan 4.480 nan 0.000 0.300 180 M C -2.111 174.295 176.300 0.177 0.000 1.175 180 M CA -0.044 55.323 55.300 0.112 0.000 0.890 180 M CB 4.643 37.289 32.600 0.077 0.000 1.710 180 M HN -0.618 7.667 8.290 0.139 0.089 0.453 181 F N -3.770 116.216 119.950 0.060 0.000 2.603 181 F HA 0.633 nan 4.527 nan 0.000 0.317 181 F C -2.311 173.525 175.800 0.060 0.000 1.066 181 F CA -2.676 55.355 58.000 0.052 0.000 0.941 181 F CB 3.050 42.083 39.000 0.056 0.000 1.291 181 F HN 0.583 8.728 8.300 -0.259 0.000 0.472 182 c N 0.331 119.082 118.600 0.252 0.000 2.366 182 c HA 0.831 nan 4.570 nan 0.000 0.345 182 c C -1.137 173.154 174.090 0.334 0.000 1.209 182 c CA -0.822 55.612 56.329 0.175 0.000 2.050 182 c CB 1.516 44.097 42.510 0.117 0.000 2.359 182 c HN 0.843 9.247 8.230 0.290 0.000 0.527 183 A N 3.341 126.351 122.820 0.317 0.000 2.599 183 A HA 0.514 nan 4.320 nan 0.000 0.281 183 A C -1.971 175.660 177.584 0.079 0.000 1.137 183 A CA -0.131 52.008 52.037 0.168 0.000 0.767 183 A CB 2.058 21.081 19.000 0.038 0.000 1.266 183 A HN 0.485 8.852 8.150 0.361 0.000 0.420 184 Y N 2.450 122.787 120.300 0.062 0.000 2.350 184 Y HA -0.066 nan 4.550 nan 0.000 0.340 184 Y C 0.939 176.858 175.900 0.031 0.000 1.006 184 Y CA -1.481 56.644 58.100 0.041 0.000 1.166 184 Y CB 0.442 38.923 38.460 0.035 0.000 1.168 184 Y HN 0.277 8.608 8.280 0.085 0.000 0.502 185 L N 5.206 126.506 121.223 0.128 0.000 2.275 185 L HA -0.169 nan 4.340 nan 0.000 0.215 185 L C 0.953 177.865 176.870 0.070 0.000 1.119 185 L CA 2.052 56.934 54.840 0.071 0.000 0.790 185 L CB -1.077 41.007 42.059 0.041 0.000 0.919 185 L HN 0.643 8.945 8.230 0.121 0.000 0.443 186 E N -3.286 116.973 120.200 0.099 0.000 2.419 186 E HA 0.103 nan 4.350 nan 0.000 0.190 186 E C 0.193 176.828 176.600 0.058 0.000 1.040 186 E CA -1.092 55.345 56.400 0.062 0.000 0.900 186 E CB -0.741 28.986 29.700 0.046 0.000 1.054 186 E HN 0.040 8.462 8.360 0.141 0.022 0.462 187 G N 0.117 108.973 108.800 0.092 0.000 3.277 187 G HA2 -0.442 nan 3.960 nan 0.000 0.684 187 G HA3 -0.442 nan 3.960 nan 0.000 0.684 187 G C -0.674 174.262 174.900 0.060 0.000 0.923 187 G CA 0.261 45.410 45.100 0.082 0.000 0.779 187 G HN -0.584 7.606 8.290 0.127 0.176 0.508 188 K N 1.711 122.150 120.400 0.066 0.000 7.012 188 K HA -0.594 nan 4.320 nan 0.000 0.677 188 K C -2.274 174.458 176.600 0.221 0.000 2.516 188 K CA 1.025 57.386 56.287 0.123 0.000 1.841 188 K CB 0.145 32.695 32.500 0.083 0.000 1.900 188 K HN 0.335 8.642 8.250 0.096 0.000 0.293 189 D N -0.880 119.616 120.400 0.160 0.000 2.742 189 D HA 0.305 nan 4.640 nan 0.000 0.262 189 D C -1.424 174.949 176.300 0.120 0.000 1.240 189 D CA -0.458 53.634 54.000 0.153 0.000 0.752 189 D CB 3.844 44.716 40.800 0.120 0.000 1.290 189 D HN 0.047 8.489 8.370 0.121 0.000 0.420 190 S N -0.892 114.895 115.700 0.144 0.000 2.645 190 S HA 0.556 nan 4.470 nan 0.000 0.266 190 S C -1.039 173.604 174.600 0.072 0.000 1.258 190 S CA -0.151 58.118 58.200 0.116 0.000 0.990 190 S CB 1.229 64.537 63.200 0.180 0.000 0.967 190 S HN 0.237 8.658 8.310 0.184 0.000 0.556 191 c N -1.243 117.397 118.600 0.067 0.000 3.316 191 c HA 0.405 nan 4.570 nan 0.000 0.360 191 c C -1.663 172.484 174.090 0.094 0.000 1.560 191 c CA -0.988 55.374 56.329 0.056 0.000 1.229 191 c CB 3.335 45.853 42.510 0.013 0.000 1.823 191 c HN 0.296 8.833 8.230 0.083 -0.257 0.440 192 Q N 1.385 121.251 119.800 0.110 0.000 2.263 192 Q HA -0.150 nan 4.340 nan 0.000 0.289 192 Q C 0.679 176.843 176.000 0.273 0.000 1.061 192 Q CA 1.109 57.024 55.803 0.188 0.000 0.927 192 Q CB -0.293 28.559 28.738 0.191 0.000 1.154 192 Q HN 0.682 9.002 8.270 0.083 0.000 0.378 193 G N 6.806 115.791 108.800 0.307 0.000 2.232 193 G HA2 -0.436 nan 3.960 nan 0.000 0.226 193 G HA3 -0.436 nan 3.960 nan 0.000 0.226 193 G C 0.617 175.745 174.900 0.380 0.000 0.996 193 G CA 1.119 46.456 45.100 0.396 0.000 0.626 193 G HN 0.707 9.159 8.290 0.271 0.000 0.509 194 D N 1.749 122.306 120.400 0.262 0.000 2.323 194 D HA -0.034 nan 4.640 nan 0.000 0.209 194 D C 0.460 176.875 176.300 0.192 0.000 0.973 194 D CA 1.493 55.621 54.000 0.214 0.000 0.874 194 D CB 0.093 40.981 40.800 0.146 0.000 0.930 194 D HN 0.144 8.566 8.370 0.219 0.079 0.521 195 S N -0.598 115.220 115.700 0.196 0.000 2.642 195 S HA -0.508 nan 4.470 nan 0.000 0.308 195 S C 0.647 175.288 174.600 0.067 0.000 1.255 195 S CA 3.191 61.499 58.200 0.179 0.000 1.057 195 S CB -0.023 63.327 63.200 0.250 0.000 0.785 195 S HN -0.426 7.969 8.310 0.217 0.045 0.500 196 G N 5.081 113.911 108.800 0.051 0.000 2.253 196 G HA2 -0.445 nan 3.960 nan 0.000 0.251 196 G HA3 -0.445 nan 3.960 nan 0.000 0.251 196 G C -0.374 174.573 174.900 0.079 0.000 0.998 196 G CA 0.255 45.363 45.100 0.014 0.000 0.621 196 G HN 0.690 9.045 8.290 0.109 0.000 0.524 197 G N 0.651 109.522 108.800 0.118 0.000 2.634 197 G HA2 0.236 nan 3.960 nan 0.000 0.255 197 G HA3 0.236 nan 3.960 nan 0.000 0.255 197 G C -2.659 172.327 174.900 0.144 0.000 1.205 197 G CA -1.837 43.343 45.100 0.133 0.000 0.884 197 G HN -0.446 7.820 8.290 0.127 0.101 0.549 198 P HA 0.313 nan 4.420 nan 0.000 0.282 198 P C -1.809 175.556 177.300 0.108 0.000 1.249 198 P CA -0.673 62.521 63.100 0.157 0.000 0.806 198 P CB 0.974 32.834 31.700 0.266 0.000 0.984 199 V N 1.974 121.932 119.914 0.074 0.000 2.349 199 V HA 0.376 nan 4.120 nan 0.000 0.284 199 V C -0.839 175.268 176.094 0.021 0.000 1.014 199 V CA -0.843 61.461 62.300 0.007 0.000 0.826 199 V CB 0.889 32.673 31.823 -0.066 0.000 1.009 199 V HN 0.206 8.374 8.190 0.099 0.082 0.431 200 V N 8.353 128.269 119.914 0.003 0.000 2.417 200 V HA 0.636 nan 4.120 nan 0.000 0.291 200 V C -1.680 174.393 176.094 -0.036 0.000 1.024 200 V CA -1.300 60.974 62.300 -0.043 0.000 0.861 200 V CB 2.332 34.113 31.823 -0.070 0.000 0.985 200 V HN 0.578 8.781 8.190 0.022 0.000 0.436 201 c N 7.852 126.418 118.600 -0.057 0.000 2.397 201 c HA 0.529 nan 4.570 nan 0.000 0.325 201 c C -0.075 173.981 174.090 -0.057 0.000 1.201 201 c CA -1.565 54.728 56.329 -0.060 0.000 1.377 201 c CB 1.978 44.431 42.510 -0.094 0.000 2.038 201 c HN 0.832 9.022 8.230 -0.068 0.000 0.457 202 S N 5.340 121.016 115.700 -0.039 0.000 3.682 202 S HA -0.421 nan 4.470 nan 0.000 0.354 202 S C 0.269 174.847 174.600 -0.036 0.000 1.034 202 S CA 1.137 59.317 58.200 -0.033 0.000 1.084 202 S CB -1.363 61.814 63.200 -0.038 0.000 0.903 202 S HN 1.049 9.341 8.310 -0.030 0.000 0.470 203 G N -5.263 103.513 108.800 -0.040 0.000 2.162 203 G HA2 -0.499 nan 3.960 nan 0.000 0.260 203 G HA3 -0.499 nan 3.960 nan 0.000 0.260 203 G C -1.035 173.808 174.900 -0.094 0.000 0.976 203 G CA 0.315 45.381 45.100 -0.056 0.000 0.655 203 G HN 0.283 8.555 8.290 -0.030 0.000 0.533 210 Q N 1.314 121.134 119.800 0.033 0.000 2.391 210 Q HA 0.227 nan 4.340 nan 0.000 0.211 210 Q C -0.589 175.589 176.000 0.297 0.000 0.908 210 Q CA 0.129 55.980 55.803 0.080 0.000 0.920 210 Q CB 2.481 31.184 28.738 -0.058 0.000 1.056 210 Q HN 0.612 8.887 8.270 0.009 0.000 0.523 211 G N -3.214 105.778 108.800 0.321 0.000 2.694 211 G HA2 0.603 nan 3.960 nan 0.000 0.290 211 G HA3 0.603 nan 3.960 nan 0.000 0.290 211 G C -3.177 171.848 174.900 0.208 0.000 1.386 211 G CA -0.721 44.603 45.100 0.373 0.000 0.872 211 G HN -0.237 8.170 8.290 0.195 0.000 0.475 212 I N -0.177 120.508 120.570 0.193 0.000 2.466 212 I HA 0.389 nan 4.170 nan 0.000 0.289 212 I C -0.644 175.615 176.117 0.236 0.000 1.026 212 I CA -1.321 60.085 61.300 0.177 0.000 1.078 212 I CB 3.796 41.866 38.000 0.117 0.000 1.249 212 I HN -0.329 7.982 8.210 0.169 0.000 0.429 213 V N 7.605 127.683 119.914 0.273 0.000 2.475 213 V HA -0.209 nan 4.120 nan 0.000 0.292 213 V C -0.619 175.535 176.094 0.099 0.000 1.003 213 V CA 1.908 64.331 62.300 0.205 0.000 1.120 213 V CB -2.041 29.915 31.823 0.223 0.000 0.937 213 V HN 0.477 8.810 8.190 0.238 0.000 0.476 214 S N 8.627 124.272 115.700 -0.093 0.000 2.979 214 S HA 0.547 nan 4.470 nan 0.000 0.243 214 S C -1.243 173.418 174.600 0.102 0.000 1.036 214 S CA 0.798 59.060 58.200 0.104 0.000 0.846 214 S CB 2.387 65.643 63.200 0.092 0.000 0.806 214 S HN 0.030 8.073 8.310 -0.446 0.000 0.568 215 W N -3.433 117.682 121.300 -0.308 0.000 2.895 215 W HA 0.296 nan 4.660 nan 0.000 0.377 215 W C -2.710 173.618 176.519 -0.320 0.000 1.191 215 W CA -0.569 56.601 57.345 -0.291 0.000 1.179 215 W CB 2.233 31.521 29.460 -0.286 0.000 1.469 215 W HN 0.374 8.253 8.180 -0.502 0.000 0.577 216 G N -3.134 105.719 108.800 0.087 0.000 2.349 216 G HA2 0.019 nan 3.960 nan 0.000 0.294 216 G HA3 0.019 nan 3.960 nan 0.000 0.294 216 G C -2.374 172.662 174.900 0.228 0.000 1.380 216 G CA 0.362 45.417 45.100 -0.075 0.000 0.811 216 G HN -0.057 8.429 8.290 0.327 0.000 0.519 220 c N 2.026 120.662 118.600 0.061 0.000 3.290 220 c HA 0.196 nan 4.570 nan 0.000 0.206 220 c C -1.303 172.819 174.090 0.054 0.000 1.639 220 c CA -1.070 55.292 56.329 0.055 0.000 1.408 220 c CB -1.499 41.036 42.510 0.042 0.000 2.197 220 c HN 0.343 8.607 8.230 0.056 0.000 0.508 221 Q N -1.805 118.028 119.800 0.054 0.000 2.985 221 Q HA 0.018 nan 4.340 nan 0.000 0.218 221 Q C -1.724 174.296 176.000 0.033 0.000 1.013 221 Q CA -0.137 55.690 55.803 0.040 0.000 0.946 221 Q CB 2.232 30.993 28.738 0.038 0.000 2.194 221 Q HN -0.009 8.297 8.270 0.061 0.000 0.539 222 K N 3.203 123.616 120.400 0.022 0.000 2.472 222 K HA -0.234 nan 4.320 nan 0.000 0.280 222 K C -0.136 176.457 176.600 -0.012 0.000 1.028 222 K CA 1.027 57.322 56.287 0.013 0.000 1.045 222 K CB -0.197 32.307 32.500 0.008 0.000 0.902 222 K HN 0.365 8.627 8.250 0.021 0.000 0.478 223 N N 2.160 120.850 118.700 -0.017 0.000 2.708 223 N HA -0.417 nan 4.740 nan 0.000 0.251 223 N C -1.084 174.336 175.510 -0.149 0.000 1.123 223 N CA 1.577 54.589 53.050 -0.064 0.000 0.739 223 N CB -0.269 38.176 38.487 -0.069 0.000 1.113 223 N HN 0.724 9.002 8.380 0.009 0.107 0.561 224 K N -2.351 117.996 120.400 -0.089 0.000 2.877 224 K HA 0.448 nan 4.320 nan 0.000 0.176 224 K C -2.352 174.295 176.600 0.078 0.000 1.075 224 K CA -3.057 53.177 56.287 -0.089 0.000 0.939 224 K CB 0.316 32.811 32.500 -0.008 0.000 1.237 224 K HN -0.478 7.683 8.250 -0.026 0.074 0.607 225 P HA -0.021 nan 4.420 nan 0.000 0.272 225 P C -0.125 177.217 177.300 0.071 0.000 1.240 225 P CA -0.473 62.693 63.100 0.109 0.000 0.791 225 P CB 0.923 32.677 31.700 0.090 0.000 0.978 226 G N -1.628 107.179 108.800 0.012 0.000 2.414 226 G HA2 -0.015 nan 3.960 nan 0.000 0.236 226 G HA3 -0.015 nan 3.960 nan 0.000 0.236 226 G C -1.272 173.292 174.900 -0.560 0.000 1.293 226 G CA -0.128 44.810 45.100 -0.270 0.000 0.869 226 G HN -0.335 8.125 8.290 0.095 -0.113 0.556 227 V N 3.595 122.860 119.914 -1.081 0.000 2.459 227 V HA 0.705 nan 4.120 nan 0.000 0.295 227 V C -1.054 174.264 176.094 -1.294 0.000 1.029 227 V CA -1.102 60.487 62.300 -1.185 0.000 0.874 227 V CB 1.215 31.925 31.823 -1.854 0.000 0.985 227 V HN 0.577 8.134 8.190 -1.055 0.000 0.438 228 Y N 4.734 124.622 120.300 -0.686 0.000 2.446 228 Y HA 0.444 nan 4.550 nan 0.000 0.345 228 Y C -0.232 175.356 175.900 -0.520 0.000 0.984 228 Y CA -2.378 55.316 58.100 -0.676 0.000 1.058 228 Y CB 3.567 41.340 38.460 -1.146 0.000 1.220 228 Y HN 1.039 8.907 8.280 -0.688 0.000 0.455 229 T N 6.002 120.511 114.554 -0.075 0.000 2.853 229 T HA -0.104 nan 4.350 nan 0.000 0.298 229 T C -0.591 174.234 174.700 0.209 0.000 0.978 229 T CA 1.508 63.656 62.100 0.080 0.000 1.152 229 T CB -0.320 68.599 68.868 0.086 0.000 0.914 229 T HN 0.414 8.640 8.240 -0.023 0.000 0.539 230 K N 8.057 128.667 120.400 0.350 0.000 2.171 230 K HA 0.046 nan 4.320 nan 0.000 0.274 230 K C 1.145 177.995 176.600 0.417 0.000 1.110 230 K CA -0.439 56.132 56.287 0.473 0.000 0.952 230 K CB -0.154 32.582 32.500 0.395 0.000 1.309 230 K HN 0.271 8.586 8.250 0.307 0.120 0.414 231 V N 5.068 125.218 119.914 0.393 0.000 2.469 231 V HA -0.413 nan 4.120 nan 0.000 0.251 231 V C 1.466 177.724 176.094 0.274 0.000 1.064 231 V CA 3.874 66.399 62.300 0.375 0.000 1.066 231 V CB -0.835 31.136 31.823 0.246 0.000 0.667 231 V HN 0.266 8.701 8.190 0.408 0.000 0.461 232 c N -2.126 116.565 118.600 0.151 0.000 2.419 232 c HA -0.232 nan 4.570 nan 0.000 0.283 232 c C 2.050 176.143 174.090 0.004 0.000 1.373 232 c CA 2.075 58.443 56.329 0.064 0.000 1.781 232 c CB -2.073 40.447 42.510 0.018 0.000 1.886 232 c HN 0.359 8.667 8.230 0.154 0.015 0.520 233 N N 1.814 120.461 118.700 -0.088 0.000 2.459 233 N HA -0.147 nan 4.740 nan 0.000 0.181 233 N C 0.694 175.952 175.510 -0.420 0.000 1.046 233 N CA 1.772 54.630 53.050 -0.321 0.000 0.904 233 N CB -0.264 37.891 38.487 -0.553 0.000 0.964 233 N HN -0.303 8.040 8.380 -0.022 0.024 0.444 234 Y N -3.846 116.533 120.300 0.131 0.000 2.467 234 Y HA 0.098 nan 4.550 nan 0.000 0.250 234 Y C 0.373 176.423 175.900 0.249 0.000 1.155 234 Y CA 0.037 58.277 58.100 0.233 0.000 1.249 234 Y CB 0.378 39.007 38.460 0.281 0.000 1.146 234 Y HN -0.031 8.126 8.280 0.097 0.181 0.524 235 V N 0.317 120.368 119.914 0.229 0.000 2.332 235 V HA -0.505 nan 4.120 nan 0.000 0.248 235 V C 1.462 177.621 176.094 0.109 0.000 1.055 235 V CA 5.011 67.395 62.300 0.141 0.000 1.038 235 V CB -0.865 31.002 31.823 0.074 0.000 0.651 235 V HN -0.646 7.576 8.190 0.154 0.060 0.450 236 S N -1.439 114.330 115.700 0.115 0.000 2.436 236 S HA -0.269 nan 4.470 nan 0.000 0.228 236 S C 1.549 176.228 174.600 0.131 0.000 1.014 236 S CA 2.617 60.868 58.200 0.085 0.000 0.950 236 S CB -0.011 63.233 63.200 0.072 0.000 0.784 236 S HN -0.045 8.334 8.310 0.114 0.000 0.504 237 W N 3.777 125.121 121.300 0.074 0.000 2.358 237 W HA -0.261 nan 4.660 nan 0.000 0.303 237 W C 1.106 177.637 176.519 0.020 0.000 1.208 237 W CA 2.970 60.360 57.345 0.076 0.000 1.274 237 W CB 0.053 29.629 29.460 0.195 0.000 1.138 237 W HN -0.394 8.031 8.180 0.408 0.000 0.515 238 I N -0.451 120.049 120.570 -0.117 0.000 2.127 238 I HA -0.773 nan 4.170 nan 0.000 0.241 238 I C 1.859 177.714 176.117 -0.436 0.000 1.075 238 I CA 4.521 65.563 61.300 -0.430 0.000 1.334 238 I CB -0.337 37.585 38.000 -0.129 0.000 1.040 238 I HN 0.363 8.727 8.210 0.257 0.000 0.405 239 K N -1.135 119.122 120.400 -0.238 0.000 2.057 239 K HA -0.424 nan 4.320 nan 0.000 0.207 239 K C 2.627 179.085 176.600 -0.237 0.000 1.049 239 K CA 3.724 59.880 56.287 -0.218 0.000 0.931 239 K CB -0.399 32.033 32.500 -0.112 0.000 0.714 239 K HN -0.278 7.895 8.250 -0.128 0.000 0.440 240 Q N -1.119 118.563 119.800 -0.197 0.000 2.061 240 Q HA -0.350 nan 4.340 nan 0.000 0.204 240 Q C 2.718 178.570 176.000 -0.247 0.000 0.984 240 Q CA 3.586 59.289 55.803 -0.166 0.000 0.846 240 Q CB 0.015 28.700 28.738 -0.088 0.000 0.902 240 Q HN -0.067 8.113 8.270 -0.150 0.000 0.421 241 T N 1.493 115.794 114.554 -0.422 0.000 2.708 241 T HA -0.216 nan 4.350 nan 0.000 0.266 241 T C 2.484 176.859 174.700 -0.542 0.000 1.037 241 T CA 4.307 66.108 62.100 -0.499 0.000 1.146 241 T CB -0.407 67.947 68.868 -0.856 0.000 0.865 241 T HN -0.282 7.658 8.240 -0.500 0.000 0.435 242 I N -2.339 117.781 120.570 -0.749 0.000 2.546 242 I HA -0.147 nan 4.170 nan 0.000 0.255 242 I C 1.417 177.335 176.117 -0.332 0.000 1.163 242 I CA 2.878 63.650 61.300 -0.880 0.000 1.457 242 I CB -0.807 36.462 38.000 -1.219 0.000 1.092 242 I HN 0.077 7.849 8.210 -0.730 0.000 0.434 243 A N 1.078 123.754 122.820 -0.240 0.000 2.067 243 A HA -0.189 nan 4.320 nan 0.000 0.219 243 A C 1.434 178.986 177.584 -0.054 0.000 1.158 243 A CA 2.622 54.592 52.037 -0.112 0.000 0.661 243 A CB -0.475 18.467 19.000 -0.097 0.000 0.801 243 A HN 0.147 8.123 8.150 -0.290 0.000 0.452 244 S N -3.995 111.666 115.700 -0.064 0.000 2.539 244 S HA 0.083 nan 4.470 nan 0.000 0.221 244 S C -0.895 173.729 174.600 0.041 0.000 0.987 244 S CA 0.394 58.586 58.200 -0.013 0.000 0.929 244 S CB 0.834 64.019 63.200 -0.026 0.000 0.832 244 S HN -0.244 7.948 8.310 -0.127 0.042 0.492 245 N N 0.000 118.762 118.700 0.104 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.183 53.050 0.221 0.000 0.885 245 N CB 0.000 38.684 38.487 0.328 0.000 1.341 245 N HN 0.000 8.431 8.380 0.085 0.000 0.667