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 1h1a_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLTSSATGTH NGYYYSFWTD GQGNIRFNLE SGGQYSVTWS GNGNWVGGKG DATA SEQUENCE WNPGTDNRVI NYTADYRPNG NSYLAVYGWT RNPLIEYYVV ESFGTYDPST DATA SEQUENCE GATRMGSVTT DGGTYNIYRT QRVNAPSIEG TKTFYQYWSV RTSKRTGGTV DATA SEQUENCE TMANHFNAWR QAGLQLGSHD YQIVATEGYY SSGSATVNVG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.616 174.700 -0.139 0.000 1.109 2 T CA 0.000 62.013 62.100 -0.145 0.000 1.349 2 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 3 L N 2.630 123.752 121.223 -0.169 0.000 2.417 3 L HA 0.445 4.788 4.340 0.005 0.000 0.268 3 L C 1.694 178.516 176.870 -0.080 0.000 1.158 3 L CA -0.278 54.476 54.840 -0.142 0.000 0.819 3 L CB 0.673 42.586 42.059 -0.244 0.000 1.112 3 L HN 0.984 nan 8.230 nan 0.000 0.458 4 T N -3.208 111.335 114.554 -0.018 0.000 3.040 4 T HA 0.223 4.576 4.350 0.005 0.000 0.266 4 T C 0.326 175.047 174.700 0.035 0.000 1.005 4 T CA -0.184 61.916 62.100 0.000 0.000 0.906 4 T CB 0.458 69.318 68.868 -0.013 0.000 1.082 4 T HN 0.514 nan 8.240 nan 0.000 0.531 5 S N -0.387 115.366 115.700 0.088 0.000 2.655 5 S HA 0.519 4.993 4.470 0.005 0.000 0.266 5 S C -1.189 173.479 174.600 0.113 0.000 1.149 5 S CA -0.592 57.644 58.200 0.061 0.000 0.818 5 S CB 1.112 64.315 63.200 0.005 0.000 1.130 5 S HN 0.260 nan 8.310 nan 0.000 0.476 6 S N 0.935 116.584 115.700 -0.086 0.000 2.558 6 S HA 0.615 5.088 4.470 0.005 0.000 0.288 6 S C 0.047 174.664 174.600 0.027 0.000 1.318 6 S CA 0.433 58.532 58.200 -0.169 0.000 1.056 6 S CB 0.524 63.572 63.200 -0.252 0.000 0.853 6 S HN 1.170 nan 8.310 nan 0.000 0.505 7 A N 1.955 124.827 122.820 0.087 0.000 2.601 7 A HA 0.824 5.147 4.320 0.005 0.000 0.291 7 A C -0.381 177.220 177.584 0.028 0.000 1.075 7 A CA -0.656 51.439 52.037 0.097 0.000 0.671 7 A CB 1.351 20.456 19.000 0.176 0.000 1.277 7 A HN 0.894 nan 8.150 nan 0.000 0.417 8 T N -2.010 112.468 114.554 -0.126 0.000 2.816 8 T HA 0.984 5.337 4.350 0.005 0.000 0.299 8 T C 0.077 174.248 174.700 -0.882 0.000 1.230 8 T CA 0.166 61.914 62.100 -0.587 0.000 1.007 8 T CB 1.367 70.055 68.868 -0.301 0.000 1.289 8 T HN 2.728 nan 8.240 nan 0.000 0.508 9 G N 0.343 108.297 108.800 -1.410 0.000 2.350 9 G HA2 0.480 4.443 3.960 0.005 0.000 0.276 9 G HA3 0.480 4.443 3.960 0.005 0.000 0.276 9 G C -0.759 173.645 174.900 -0.825 0.000 1.313 9 G CA -0.031 44.566 45.100 -0.839 0.000 0.903 9 G HN 1.784 nan 8.290 nan 0.000 0.490 10 T N -2.427 112.062 114.554 -0.109 0.000 2.863 10 T HA 0.748 5.101 4.350 0.005 0.000 0.285 10 T C -0.936 174.011 174.700 0.412 0.000 1.009 10 T CA -0.520 61.675 62.100 0.158 0.000 0.989 10 T CB 2.051 71.003 68.868 0.140 0.000 1.004 10 T HN 1.057 nan 8.240 nan 0.000 0.455 11 H N 2.800 122.058 119.070 0.313 0.000 2.840 11 H HA 0.280 4.839 4.556 0.004 0.000 0.340 11 H C -0.288 175.155 175.328 0.191 0.000 1.004 11 H CA -0.505 55.669 56.048 0.210 0.000 1.288 11 H CB 0.850 30.674 29.762 0.102 0.000 1.607 11 H HN 0.823 nan 8.280 nan 0.000 0.522 12 N N 3.386 121.955 118.700 -0.218 0.000 2.721 12 N HA -0.199 4.544 4.740 0.005 0.000 0.249 12 N C 1.075 176.622 175.510 0.061 0.000 1.072 12 N CA 1.594 54.566 53.050 -0.130 0.000 0.710 12 N CB -1.336 37.017 38.487 -0.223 0.000 0.993 12 N HN 1.070 nan 8.380 nan 0.000 0.547 13 G N -2.373 106.446 108.800 0.032 0.000 2.199 13 G HA2 -0.353 3.610 3.960 0.005 0.000 0.254 13 G HA3 -0.353 3.610 3.960 0.005 0.000 0.254 13 G C -0.265 174.513 174.900 -0.203 0.000 0.982 13 G CA 0.499 45.554 45.100 -0.074 0.000 0.632 13 G HN 0.454 nan 8.290 nan 0.000 0.529 14 Y N -0.347 119.960 120.300 0.012 0.000 2.352 14 Y HA 0.607 5.161 4.550 0.007 0.000 0.339 14 Y C 0.443 176.378 175.900 0.058 0.000 0.992 14 Y CA -1.421 56.643 58.100 -0.059 0.000 1.100 14 Y CB 1.030 39.421 38.460 -0.115 0.000 1.192 14 Y HN 0.243 nan 8.280 nan 0.000 0.458 15 Y N 4.865 125.182 120.300 0.029 0.000 2.480 15 Y HA 0.262 4.813 4.550 0.003 0.000 0.338 15 Y C -0.886 175.053 175.900 0.065 0.000 1.220 15 Y CA -0.721 57.383 58.100 0.006 0.000 1.430 15 Y CB 0.265 38.716 38.460 -0.015 0.000 1.311 15 Y HN 0.527 nan 8.280 nan 0.000 0.575 16 Y N 1.786 121.577 120.300 -0.848 0.000 2.492 16 Y HA 0.668 5.222 4.550 0.005 0.000 0.346 16 Y C -1.231 174.105 175.900 -0.940 0.000 0.997 16 Y CA -1.351 56.372 58.100 -0.628 0.000 1.025 16 Y CB 1.451 39.738 38.460 -0.289 0.000 1.263 16 Y HN 0.555 nan 8.280 nan 0.000 0.454 17 S N 4.112 119.546 115.700 -0.443 0.000 2.571 17 S HA 0.717 5.190 4.470 0.005 0.000 0.284 17 S C -2.239 172.274 174.600 -0.144 0.000 1.128 17 S CA -0.478 57.492 58.200 -0.383 0.000 0.970 17 S CB 0.748 63.594 63.200 -0.589 0.000 1.039 17 S HN 0.728 nan 8.310 nan 0.000 0.485 18 F N 5.614 125.400 119.950 -0.274 0.000 2.536 18 F HA 0.731 5.260 4.527 0.004 0.000 0.322 18 F C -1.678 174.091 175.800 -0.052 0.000 1.144 18 F CA -1.039 56.746 58.000 -0.358 0.000 0.924 18 F CB 1.070 39.624 39.000 -0.744 0.000 1.181 18 F HN 0.748 nan 8.300 nan 0.000 0.438 19 W N 7.049 128.011 121.300 -0.563 0.000 2.656 19 W HA 0.639 5.301 4.660 0.004 0.000 0.327 19 W C -1.536 174.620 176.519 -0.606 0.000 1.041 19 W CA -0.583 56.480 57.345 -0.469 0.000 1.229 19 W CB 1.887 31.283 29.460 -0.107 0.000 1.397 19 W HN 0.726 nan 8.180 nan 0.000 0.479 20 T N 4.071 117.656 114.554 -1.615 0.000 2.916 20 T HA 0.151 4.504 4.350 0.005 0.000 0.305 20 T C 0.157 173.980 174.700 -1.461 0.000 1.119 20 T CA -0.441 60.873 62.100 -1.310 0.000 1.008 20 T CB 1.169 69.542 68.868 -0.826 0.000 1.129 20 T HN 0.539 nan 8.240 nan 0.000 0.480 21 D N 1.637 121.411 120.400 -1.043 0.000 2.328 21 D HA 0.203 4.846 4.640 0.005 0.000 0.226 21 D C 1.522 177.635 176.300 -0.312 0.000 1.066 21 D CA 0.745 54.400 54.000 -0.574 0.000 0.861 21 D CB -0.537 40.147 40.800 -0.193 0.000 0.912 21 D HN 1.134 nan 8.370 nan 0.000 0.521 22 G N -0.298 108.305 108.800 -0.329 0.000 2.184 22 G HA2 -0.290 3.673 3.960 0.005 0.000 0.264 22 G HA3 -0.290 3.673 3.960 0.005 0.000 0.264 22 G C 0.256 175.082 174.900 -0.123 0.000 0.975 22 G CA 0.276 45.263 45.100 -0.189 0.000 0.642 22 G HN 0.420 nan 8.290 nan 0.000 0.536 23 Q N 0.089 119.811 119.800 -0.130 0.000 2.180 23 Q HA 0.620 4.963 4.340 0.005 0.000 0.241 23 Q C 1.036 176.980 176.000 -0.094 0.000 0.970 23 Q CA 0.391 56.130 55.803 -0.107 0.000 0.919 23 Q CB 0.855 29.514 28.738 -0.132 0.000 1.222 23 Q HN 1.634 nan 8.270 nan 0.000 0.482 24 G N 1.493 110.243 108.800 -0.084 0.000 2.645 24 G HA2 -0.229 3.734 3.960 0.005 0.000 0.246 24 G HA3 -0.229 3.734 3.960 0.005 0.000 0.246 24 G C -0.715 174.176 174.900 -0.016 0.000 1.322 24 G CA -0.475 44.597 45.100 -0.047 0.000 0.898 24 G HN 0.601 nan 8.290 nan 0.000 0.573 25 N N -0.110 118.601 118.700 0.017 0.000 2.342 25 N HA 0.717 5.460 4.740 0.005 0.000 0.293 25 N C -0.486 175.038 175.510 0.024 0.000 1.026 25 N CA -0.194 52.862 53.050 0.010 0.000 0.857 25 N CB 2.249 40.739 38.487 0.006 0.000 1.256 25 N HN 0.873 nan 8.380 nan 0.000 0.484 26 I N 0.601 121.160 120.570 -0.019 0.000 2.787 26 I HA 0.333 4.506 4.170 0.005 0.000 0.294 26 I C -1.498 174.566 176.117 -0.089 0.000 1.365 26 I CA -0.617 60.643 61.300 -0.066 0.000 1.029 26 I CB 1.910 39.800 38.000 -0.183 0.000 1.313 26 I HN 0.327 nan 8.210 nan 0.000 0.431 27 R N 6.616 127.042 120.500 -0.123 0.000 2.468 27 R HA 0.369 4.712 4.340 0.005 0.000 0.302 27 R C -1.700 174.472 176.300 -0.213 0.000 1.041 27 R CA -0.546 55.468 56.100 -0.143 0.000 0.899 27 R CB 1.992 32.229 30.300 -0.105 0.000 1.167 27 R HN 0.454 nan 8.270 nan 0.000 0.483 28 F N 3.163 122.813 119.950 -0.500 0.000 2.404 28 F HA 0.379 4.909 4.527 0.005 0.000 0.354 28 F C -0.577 174.966 175.800 -0.428 0.000 1.122 28 F CA -0.593 57.047 58.000 -0.599 0.000 1.080 28 F CB 1.078 39.308 39.000 -1.284 0.000 1.131 28 F HN 0.420 nan 8.300 nan 0.000 0.471 29 N N 6.318 124.752 118.700 -0.443 0.000 2.342 29 N HA 0.474 5.217 4.740 0.005 0.000 0.293 29 N C -1.496 173.853 175.510 -0.269 0.000 1.026 29 N CA -0.726 52.157 53.050 -0.278 0.000 0.857 29 N CB 2.003 40.363 38.487 -0.211 0.000 1.256 29 N HN 0.445 nan 8.380 nan 0.000 0.484 30 L N 1.823 122.888 121.223 -0.262 0.000 2.290 30 L HA 0.359 4.702 4.340 0.005 0.000 0.284 30 L C 0.481 177.280 176.870 -0.118 0.000 1.078 30 L CA -0.111 54.550 54.840 -0.298 0.000 0.815 30 L CB 0.477 42.033 42.059 -0.837 0.000 1.162 30 L HN 0.555 nan 8.230 nan 0.000 0.435 31 E N 1.226 121.466 120.200 0.067 0.000 2.447 31 E HA 0.312 4.665 4.350 0.005 0.000 0.251 31 E C -0.741 175.960 176.600 0.169 0.000 0.910 31 E CA -0.973 55.490 56.400 0.106 0.000 0.841 31 E CB 1.362 31.064 29.700 0.004 0.000 1.403 31 E HN 0.467 nan 8.360 nan 0.000 0.400 32 S N -0.236 115.505 115.700 0.069 0.000 2.558 32 S HA 0.233 4.707 4.470 0.005 0.000 0.291 32 S C 0.855 175.458 174.600 0.006 0.000 1.306 32 S CA 0.920 59.134 58.200 0.024 0.000 1.056 32 S CB -0.476 62.731 63.200 0.012 0.000 0.836 32 S HN 0.746 nan 8.310 nan 0.000 0.504 33 G N 4.428 113.226 108.800 -0.004 0.000 2.651 33 G HA2 -0.273 3.690 3.960 0.005 0.000 0.315 33 G HA3 -0.273 3.690 3.960 0.005 0.000 0.315 33 G C 0.742 175.620 174.900 -0.037 0.000 1.258 33 G CA 0.328 45.456 45.100 0.047 0.000 1.002 33 G HN 1.742 nan 8.290 nan 0.000 0.551 34 G N 0.348 108.937 108.800 -0.352 0.000 3.518 34 G HA2 0.461 4.424 3.960 0.005 0.000 0.273 34 G HA3 0.461 4.424 3.960 0.005 0.000 0.273 34 G C 0.455 175.168 174.900 -0.311 0.000 1.199 34 G CA 1.101 45.666 45.100 -0.891 0.000 0.899 34 G HN 0.776 nan 8.290 nan 0.000 0.533 35 Q N 0.211 119.948 119.800 -0.104 0.000 2.235 35 Q HA 0.622 4.965 4.340 0.005 0.000 0.256 35 Q C -1.193 174.845 176.000 0.062 0.000 0.951 35 Q CA -1.109 54.664 55.803 -0.050 0.000 0.890 35 Q CB 1.479 30.176 28.738 -0.069 0.000 1.279 35 Q HN 0.387 nan 8.270 nan 0.000 0.444 36 Y N -1.067 119.168 120.300 -0.108 0.000 2.597 36 Y HA 0.720 5.273 4.550 0.005 0.000 0.340 36 Y C -1.444 174.295 175.900 -0.268 0.000 1.097 36 Y CA -0.989 56.974 58.100 -0.227 0.000 1.037 36 Y CB 1.278 39.575 38.460 -0.271 0.000 1.305 36 Y HN 0.583 nan 8.280 nan 0.000 0.463 37 S N 1.694 117.236 115.700 -0.265 0.000 2.569 37 S HA 0.859 5.333 4.470 0.005 0.000 0.280 37 S C -1.919 172.495 174.600 -0.311 0.000 1.111 37 S CA -0.599 57.450 58.200 -0.252 0.000 0.887 37 S CB 1.721 64.821 63.200 -0.166 0.000 1.095 37 S HN 1.642 nan 8.310 nan 0.000 0.476 38 V N 1.272 121.109 119.914 -0.129 0.000 2.932 38 V HA 0.791 4.915 4.120 0.005 0.000 0.307 38 V C -1.424 174.771 176.094 0.169 0.000 1.147 38 V CA -0.031 62.213 62.300 -0.093 0.000 0.951 38 V CB 2.248 33.986 31.823 -0.142 0.000 1.031 38 V HN 1.170 nan 8.190 nan 0.000 0.426 39 T N 6.618 121.236 114.554 0.106 0.000 2.841 39 T HA 0.709 5.063 4.350 0.005 0.000 0.285 39 T C -1.180 173.623 174.700 0.172 0.000 0.991 39 T CA -0.149 62.006 62.100 0.091 0.000 0.966 39 T CB 1.045 69.892 68.868 -0.036 0.000 0.962 39 T HN 0.989 nan 8.240 nan 0.000 0.438 40 W N 1.980 123.249 121.300 -0.051 0.000 3.047 40 W HA 0.818 5.481 4.660 0.006 0.000 0.341 40 W C -0.776 175.758 176.519 0.025 0.000 1.225 40 W CA -0.983 56.333 57.345 -0.049 0.000 1.150 40 W CB 0.765 30.193 29.460 -0.053 0.000 1.470 40 W HN 0.826 nan 8.180 nan 0.000 0.578 41 S N 0.651 116.458 115.700 0.178 0.000 2.656 41 S HA 0.771 5.245 4.470 0.005 0.000 0.265 41 S C -0.029 174.640 174.600 0.115 0.000 1.132 41 S CA -0.091 58.149 58.200 0.068 0.000 0.819 41 S CB 0.507 63.685 63.200 -0.036 0.000 1.119 41 S HN 2.772 nan 8.310 nan 0.000 0.476 42 G N 1.292 110.131 108.800 0.065 0.000 2.632 42 G HA2 -0.121 3.842 3.960 0.005 0.000 0.224 42 G HA3 -0.121 3.842 3.960 0.005 0.000 0.224 42 G C -0.881 174.012 174.900 -0.011 0.000 1.341 42 G CA -0.149 44.968 45.100 0.029 0.000 0.880 42 G HN 1.138 nan 8.290 nan 0.000 0.566 43 N N 1.929 120.557 118.700 -0.120 0.000 3.271 43 N HA 0.440 5.183 4.740 0.005 0.000 0.303 43 N C 0.542 175.612 175.510 -0.734 0.000 1.415 43 N CA 0.711 53.488 53.050 -0.454 0.000 1.159 43 N CB 0.731 39.094 38.487 -0.206 0.000 1.432 43 N HN 0.970 nan 8.380 nan 0.000 0.521 44 G N -0.005 108.530 108.800 -0.441 0.000 2.537 44 G HA2 0.349 4.312 3.960 0.005 0.000 0.323 44 G HA3 0.349 4.312 3.960 0.005 0.000 0.323 44 G C -0.686 174.101 174.900 -0.189 0.000 1.207 44 G CA -0.657 44.284 45.100 -0.266 0.000 0.976 44 G HN 0.314 nan 8.290 nan 0.000 0.487 45 N N 0.091 118.786 118.700 -0.008 0.000 2.461 45 N HA 0.486 5.229 4.740 0.005 0.000 0.284 45 N C -1.044 174.599 175.510 0.221 0.000 1.049 45 N CA -0.840 52.319 53.050 0.183 0.000 0.889 45 N CB 1.616 40.331 38.487 0.379 0.000 1.365 45 N HN 0.700 nan 8.380 nan 0.000 0.499 46 W N 2.423 123.769 121.300 0.078 0.000 3.066 46 W HA 0.666 5.329 4.660 0.004 0.000 0.330 46 W C -2.354 174.220 176.519 0.091 0.000 1.253 46 W CA -0.813 56.544 57.345 0.020 0.000 1.187 46 W CB 0.525 29.899 29.460 -0.143 0.000 1.434 46 W HN 0.161 nan 8.180 nan 0.000 0.572 47 V N 1.593 121.660 119.914 0.255 0.000 2.852 47 V HA 0.867 4.990 4.120 0.005 0.000 0.300 47 V C -0.723 175.593 176.094 0.370 0.000 1.205 47 V CA 0.454 62.774 62.300 0.034 0.000 0.940 47 V CB 1.411 33.176 31.823 -0.097 0.000 1.047 47 V HN 1.430 nan 8.190 nan 0.000 0.429 48 G N 2.907 111.978 108.800 0.451 0.000 2.601 48 G HA2 0.909 4.872 3.960 0.005 0.000 0.291 48 G HA3 0.909 4.872 3.960 0.005 0.000 0.291 48 G C -0.449 174.594 174.900 0.238 0.000 1.456 48 G CA 0.090 45.374 45.100 0.307 0.000 0.804 48 G HN 1.802 nan 8.290 nan 0.000 0.499 49 G N -0.817 107.953 108.800 -0.049 0.000 2.321 49 G HA2 0.554 4.517 3.960 0.005 0.000 0.296 49 G HA3 0.554 4.517 3.960 0.005 0.000 0.296 49 G C -1.730 173.054 174.900 -0.194 0.000 1.287 49 G CA -0.796 44.052 45.100 -0.420 0.000 0.846 49 G HN 0.592 nan 8.290 nan 0.000 0.508 50 K N -0.833 119.548 120.400 -0.032 0.000 2.281 50 K HA 0.788 5.111 4.320 0.005 0.000 0.242 50 K C 0.293 176.913 176.600 0.033 0.000 0.971 50 K CA 0.039 56.367 56.287 0.068 0.000 0.834 50 K CB 2.161 34.726 32.500 0.108 0.000 1.181 50 K HN 1.160 nan 8.250 nan 0.000 0.435 51 G N 0.688 109.453 108.800 -0.058 0.000 2.600 51 G HA2 0.175 4.139 3.960 0.005 0.000 0.072 51 G HA3 0.175 4.139 3.960 0.005 0.000 0.072 51 G C -1.728 172.824 174.900 -0.579 0.000 1.051 51 G CA -0.634 44.199 45.100 -0.445 0.000 1.230 51 G HN 0.503 nan 8.290 nan 0.000 0.547 52 W N 0.004 121.505 121.300 0.334 0.000 3.031 52 W HA 0.708 5.370 4.660 0.003 0.000 0.337 52 W C -1.065 175.470 176.519 0.027 0.000 1.187 52 W CA -0.541 56.922 57.345 0.196 0.000 1.166 52 W CB 2.216 31.746 29.460 0.117 0.000 1.437 52 W HN 0.507 nan 8.180 nan 0.000 0.551 53 N N 2.220 120.981 118.700 0.103 0.000 2.616 53 N HA 0.284 5.027 4.740 0.005 0.000 0.281 53 N C -2.623 172.854 175.510 -0.054 0.000 1.145 53 N CA -0.920 52.017 53.050 -0.187 0.000 0.919 53 N CB 1.748 39.690 38.487 -0.908 0.000 1.509 53 N HN 0.028 nan 8.380 nan 0.000 0.537 54 P HA 0.403 nan 4.420 nan 0.000 0.276 54 P C 0.384 177.713 177.300 0.049 0.000 1.252 54 P CA -0.299 62.812 63.100 0.018 0.000 0.802 54 P CB 0.871 32.589 31.700 0.029 0.000 1.035 55 G N 0.032 108.857 108.800 0.041 0.000 2.557 55 G HA2 0.584 4.547 3.960 0.005 0.000 0.292 55 G HA3 0.584 4.547 3.960 0.005 0.000 0.292 55 G C -0.528 174.045 174.900 -0.544 0.000 1.237 55 G CA -0.345 44.712 45.100 -0.072 0.000 0.978 55 G HN 0.790 nan 8.290 nan 0.000 0.498 56 T N -2.827 111.333 114.554 -0.657 0.000 2.903 56 T HA 0.411 4.764 4.350 0.005 0.000 0.299 56 T C 0.157 174.433 174.700 -0.706 0.000 1.093 56 T CA -0.285 61.349 62.100 -0.776 0.000 1.002 56 T CB 2.179 70.820 68.868 -0.380 0.000 1.127 56 T HN 0.472 nan 8.240 nan 0.000 0.488 57 D N 0.596 120.645 120.400 -0.586 0.000 2.336 57 D HA -0.041 4.602 4.640 0.005 0.000 0.229 57 D C 0.734 176.938 176.300 -0.159 0.000 1.061 57 D CA -0.013 53.629 54.000 -0.596 0.000 0.875 57 D CB -0.206 40.192 40.800 -0.670 0.000 0.904 57 D HN 0.694 nan 8.370 nan 0.000 0.525 58 N N -0.026 118.583 118.700 -0.152 0.000 2.240 58 N HA -0.003 4.740 4.740 0.005 0.000 0.240 58 N C 0.025 175.471 175.510 -0.106 0.000 1.277 58 N CA -0.519 52.476 53.050 -0.091 0.000 0.873 58 N CB 0.288 38.717 38.487 -0.097 0.000 1.222 58 N HN 0.019 nan 8.380 nan 0.000 0.507 59 R N 0.776 121.188 120.500 -0.145 0.000 2.543 59 R HA 0.314 4.657 4.340 0.005 0.000 0.277 59 R C -0.854 175.373 176.300 -0.122 0.000 1.074 59 R CA -0.189 55.785 56.100 -0.210 0.000 1.076 59 R CB 0.852 30.921 30.300 -0.385 0.000 0.993 59 R HN -0.109 nan 8.270 nan 0.000 0.459 60 V N 7.090 126.938 119.914 -0.110 0.000 2.293 60 V HA 0.270 4.393 4.120 0.005 0.000 0.275 60 V C 0.163 176.268 176.094 0.019 0.000 1.021 60 V CA -0.516 61.772 62.300 -0.020 0.000 0.815 60 V CB 0.865 32.688 31.823 -0.001 0.000 1.025 60 V HN 0.661 nan 8.190 nan 0.000 0.448 61 I N 6.385 127.008 120.570 0.090 0.000 2.395 61 I HA 0.366 4.539 4.170 0.005 0.000 0.289 61 I C 0.163 176.472 176.117 0.319 0.000 1.023 61 I CA -0.132 61.313 61.300 0.242 0.000 1.350 61 I CB 0.971 39.168 38.000 0.329 0.000 1.409 61 I HN 0.686 nan 8.210 nan 0.000 0.507 62 N N 7.551 126.464 118.700 0.354 0.000 2.314 62 N HA 0.463 5.206 4.740 0.005 0.000 0.294 62 N C -1.374 174.347 175.510 0.353 0.000 1.029 62 N CA -0.579 52.638 53.050 0.278 0.000 0.845 62 N CB 2.403 40.997 38.487 0.178 0.000 1.321 62 N HN 0.634 nan 8.380 nan 0.000 0.481 63 Y N -1.492 118.905 120.300 0.162 0.000 2.638 63 Y HA 0.737 5.290 4.550 0.005 0.000 0.335 63 Y C -1.252 174.706 175.900 0.096 0.000 1.155 63 Y CA -1.009 57.171 58.100 0.133 0.000 1.046 63 Y CB 1.328 39.884 38.460 0.160 0.000 1.303 63 Y HN 0.670 nan 8.280 nan 0.000 0.460 64 T N -0.170 114.423 114.554 0.064 0.000 2.900 64 T HA 0.949 5.302 4.350 0.005 0.000 0.303 64 T C -1.070 173.722 174.700 0.153 0.000 1.142 64 T CA -0.271 61.818 62.100 -0.017 0.000 1.007 64 T CB 1.555 70.414 68.868 -0.016 0.000 1.156 64 T HN 1.765 nan 8.240 nan 0.000 0.490 65 A N 1.310 124.216 122.820 0.142 0.000 2.547 65 A HA 0.669 4.992 4.320 0.005 0.000 0.297 65 A C -1.569 176.104 177.584 0.148 0.000 1.056 65 A CA -0.741 51.390 52.037 0.158 0.000 0.688 65 A CB 1.884 21.030 19.000 0.244 0.000 1.282 65 A HN 0.830 nan 8.150 nan 0.000 0.400 66 D N 1.346 121.821 120.400 0.126 0.000 2.493 66 D HA 0.326 4.969 4.640 0.005 0.000 0.235 66 D C -1.532 174.897 176.300 0.214 0.000 1.117 66 D CA 0.089 54.164 54.000 0.125 0.000 0.930 66 D CB 0.225 41.062 40.800 0.060 0.000 1.010 66 D HN 0.371 nan 8.370 nan 0.000 0.514 67 Y N 3.570 123.934 120.300 0.106 0.000 2.385 67 Y HA 0.381 4.935 4.550 0.005 0.000 0.341 67 Y C -0.268 175.709 175.900 0.129 0.000 0.965 67 Y CA -0.875 57.318 58.100 0.155 0.000 1.180 67 Y CB 0.584 39.160 38.460 0.194 0.000 1.139 67 Y HN 0.171 nan 8.280 nan 0.000 0.502 68 R N 7.802 128.249 120.500 -0.089 0.000 2.724 68 R HA 0.287 4.630 4.340 0.005 0.000 0.284 68 R C -2.832 173.290 176.300 -0.298 0.000 1.481 68 R CA -1.678 54.299 56.100 -0.205 0.000 1.652 68 R CB 0.594 30.829 30.300 -0.108 0.000 1.175 68 R HN 0.461 nan 8.270 nan 0.000 0.613 69 P HA 0.098 nan 4.420 nan 0.000 0.281 69 P C -1.070 176.163 177.300 -0.112 0.000 1.249 69 P CA -0.507 62.470 63.100 -0.204 0.000 0.810 69 P CB 1.179 32.728 31.700 -0.252 0.000 1.008 70 N N 0.684 119.373 118.700 -0.017 0.000 2.648 70 N HA 0.453 5.196 4.740 0.005 0.000 0.261 70 N C -0.126 175.447 175.510 0.106 0.000 1.138 70 N CA -0.206 52.844 53.050 -0.000 0.000 0.804 70 N CB 0.345 38.789 38.487 -0.072 0.000 1.237 70 N HN 0.768 nan 8.380 nan 0.000 0.532 71 G N 2.219 111.103 108.800 0.140 0.000 2.384 71 G HA2 -0.241 3.722 3.960 0.005 0.000 0.200 71 G HA3 -0.241 3.722 3.960 0.005 0.000 0.200 71 G C -1.062 173.998 174.900 0.266 0.000 1.205 71 G CA -0.872 44.343 45.100 0.192 0.000 1.116 71 G HN 0.526 nan 8.290 nan 0.000 0.547 72 N N 1.192 120.070 118.700 0.296 0.000 2.402 72 N HA 0.507 5.250 4.740 0.005 0.000 0.259 72 N C -0.315 175.395 175.510 0.333 0.000 1.167 72 N CA 1.102 54.354 53.050 0.337 0.000 0.949 72 N CB 0.613 39.295 38.487 0.324 0.000 1.212 72 N HN 1.036 nan 8.380 nan 0.000 0.493 73 S N 3.288 119.200 115.700 0.355 0.000 2.547 73 S HA 0.619 5.092 4.470 0.005 0.000 0.270 73 S C -1.867 172.994 174.600 0.436 0.000 1.150 73 S CA -0.704 57.666 58.200 0.284 0.000 0.850 73 S CB 0.438 63.927 63.200 0.481 0.000 1.118 73 S HN 0.435 nan 8.310 nan 0.000 0.461 74 Y N 1.178 121.673 120.300 0.325 0.000 2.625 74 Y HA 0.869 5.422 4.550 0.005 0.000 0.338 74 Y C -1.792 174.144 175.900 0.060 0.000 1.123 74 Y CA -1.577 56.702 58.100 0.299 0.000 1.046 74 Y CB 0.820 39.417 38.460 0.228 0.000 1.299 74 Y HN 0.605 nan 8.280 nan 0.000 0.464 75 L N 2.645 124.006 121.223 0.230 0.000 2.349 75 L HA 0.995 5.339 4.340 0.005 0.000 0.278 75 L C -1.042 175.942 176.870 0.190 0.000 0.996 75 L CA -0.546 54.271 54.840 -0.038 0.000 0.825 75 L CB 1.015 42.772 42.059 -0.504 0.000 1.243 75 L HN 1.176 nan 8.230 nan 0.000 0.412 76 A N 3.824 126.786 122.820 0.237 0.000 2.608 76 A HA 0.670 4.993 4.320 0.005 0.000 0.292 76 A C -1.534 176.174 177.584 0.208 0.000 1.066 76 A CA -0.627 51.536 52.037 0.211 0.000 0.676 76 A CB 1.160 20.300 19.000 0.233 0.000 1.277 76 A HN 0.391 nan 8.150 nan 0.000 0.413 77 V N 1.711 121.729 119.914 0.173 0.000 2.572 77 V HA 0.381 4.504 4.120 0.005 0.000 0.291 77 V C -0.453 175.797 176.094 0.259 0.000 1.039 77 V CA 0.468 62.901 62.300 0.222 0.000 1.055 77 V CB 0.678 32.625 31.823 0.205 0.000 0.969 77 V HN 0.893 nan 8.190 nan 0.000 0.482 78 Y N 3.670 123.995 120.300 0.043 0.000 2.457 78 Y HA 0.793 5.347 4.550 0.006 0.000 0.343 78 Y C -0.014 175.677 175.900 -0.349 0.000 0.994 78 Y CA -0.351 57.570 58.100 -0.297 0.000 1.031 78 Y CB 1.963 40.336 38.460 -0.145 0.000 1.246 78 Y HN 0.779 nan 8.280 nan 0.000 0.449 79 G N 2.444 110.312 108.800 -1.553 0.000 2.548 79 G HA2 0.505 4.468 3.960 0.005 0.000 0.301 79 G HA3 0.505 4.468 3.960 0.005 0.000 0.301 79 G C -2.518 171.318 174.900 -1.774 0.000 1.349 79 G CA -0.879 43.344 45.100 -1.460 0.000 0.792 79 G HN 0.563 nan 8.290 nan 0.000 0.481 80 W N -0.571 120.127 121.300 -1.003 0.000 3.031 80 W HA 0.702 5.366 4.660 0.006 0.000 0.337 80 W C 0.087 176.492 176.519 -0.190 0.000 1.187 80 W CA -0.339 56.634 57.345 -0.620 0.000 1.166 80 W CB 2.251 31.255 29.460 -0.760 0.000 1.437 80 W HN 0.783 nan 8.180 nan 0.000 0.551 81 T N -1.098 113.542 114.554 0.143 0.000 2.901 81 T HA 0.874 5.227 4.350 0.005 0.000 0.293 81 T C -0.772 173.928 174.700 0.001 0.000 1.084 81 T CA -1.223 60.899 62.100 0.037 0.000 1.008 81 T CB 2.264 71.110 68.868 -0.035 0.000 1.170 81 T HN 0.451 nan 8.240 nan 0.000 0.509 82 R N 0.523 120.990 120.500 -0.055 0.000 2.854 82 R HA 0.657 5.000 4.340 0.005 0.000 0.271 82 R C -0.680 175.592 176.300 -0.048 0.000 0.994 82 R CA -1.007 55.062 56.100 -0.052 0.000 0.945 82 R CB 0.870 31.125 30.300 -0.076 0.000 1.194 82 R HN 0.901 nan 8.270 nan 0.000 0.476 83 N N 1.071 119.755 118.700 -0.027 0.000 2.641 83 N HA -0.109 4.634 4.740 0.005 0.000 0.267 83 N C -2.568 172.933 175.510 -0.016 0.000 1.087 83 N CA 0.143 53.181 53.050 -0.019 0.000 0.731 83 N CB -0.266 38.202 38.487 -0.033 0.000 0.886 83 N HN 0.391 nan 8.380 nan 0.000 0.547 84 P HA 0.230 nan 4.420 nan 0.000 0.280 84 P C -0.227 177.111 177.300 0.063 0.000 1.272 84 P CA -0.869 62.262 63.100 0.051 0.000 0.819 84 P CB 0.801 32.557 31.700 0.094 0.000 1.122 85 L N 1.932 123.206 121.223 0.086 0.000 2.477 85 L HA 0.220 4.563 4.340 0.005 0.000 0.272 85 L C -0.477 176.503 176.870 0.183 0.000 1.157 85 L CA 0.622 55.513 54.840 0.084 0.000 0.889 85 L CB -0.875 41.203 42.059 0.032 0.000 1.158 85 L HN 0.159 nan 8.230 nan 0.000 0.473 86 I N 4.787 125.452 120.570 0.158 0.000 2.686 86 I HA 0.382 4.555 4.170 0.005 0.000 0.295 86 I C -0.442 175.619 176.117 -0.093 0.000 1.114 86 I CA -0.499 60.897 61.300 0.160 0.000 1.038 86 I CB 1.936 40.015 38.000 0.131 0.000 1.238 86 I HN 0.625 nan 8.210 nan 0.000 0.420 87 E N 5.661 125.674 120.200 -0.312 0.000 2.187 87 E HA 0.567 4.920 4.350 0.005 0.000 0.268 87 E C -1.872 174.310 176.600 -0.698 0.000 0.896 87 E CA -0.447 55.306 56.400 -1.078 0.000 0.766 87 E CB 2.017 30.967 29.700 -1.250 0.000 1.142 87 E HN 0.467 nan 8.360 nan 0.000 0.408 88 Y N 1.718 121.455 120.300 -0.939 0.000 2.581 88 Y HA 0.655 5.208 4.550 0.004 0.000 0.345 88 Y C -1.944 173.421 175.900 -0.892 0.000 1.036 88 Y CA -1.165 56.406 58.100 -0.882 0.000 1.042 88 Y CB 0.991 38.904 38.460 -0.912 0.000 1.289 88 Y HN 0.333 nan 8.280 nan 0.000 0.471 89 Y N 0.526 120.588 120.300 -0.397 0.000 2.504 89 Y HA 0.635 5.189 4.550 0.006 0.000 0.344 89 Y C -1.211 174.764 175.900 0.124 0.000 1.023 89 Y CA -1.543 56.447 58.100 -0.185 0.000 1.020 89 Y CB 2.549 40.673 38.460 -0.560 0.000 1.282 89 Y HN 0.586 nan 8.280 nan 0.000 0.454 90 V N 3.817 123.909 119.914 0.296 0.000 2.289 90 V HA 0.276 4.399 4.120 0.005 0.000 0.272 90 V C -0.642 175.603 176.094 0.253 0.000 1.026 90 V CA -0.852 61.538 62.300 0.151 0.000 0.807 90 V CB 1.027 32.726 31.823 -0.206 0.000 1.044 90 V HN 0.590 nan 8.190 nan 0.000 0.443 91 V N 4.990 125.113 119.914 0.348 0.000 2.439 91 V HA 0.207 4.330 4.120 0.005 0.000 0.271 91 V C 1.216 177.543 176.094 0.389 0.000 1.040 91 V CA 0.090 62.580 62.300 0.316 0.000 1.002 91 V CB 1.011 32.985 31.823 0.252 0.000 1.000 91 V HN 0.815 nan 8.190 nan 0.000 0.477 92 E N 2.183 122.579 120.200 0.326 0.000 2.166 92 E HA 0.120 4.473 4.350 0.005 0.000 0.192 92 E C 0.768 177.526 176.600 0.263 0.000 0.967 92 E CA 0.467 57.059 56.400 0.320 0.000 0.840 92 E CB 0.813 30.701 29.700 0.313 0.000 0.795 92 E HN 0.609 nan 8.360 nan 0.000 0.470 93 S N -0.840 115.026 115.700 0.277 0.000 2.547 93 S HA 0.571 5.044 4.470 0.005 0.000 0.270 93 S C -1.699 173.165 174.600 0.439 0.000 1.150 93 S CA -0.850 57.503 58.200 0.255 0.000 0.850 93 S CB 0.712 64.073 63.200 0.269 0.000 1.118 93 S HN 0.097 nan 8.310 nan 0.000 0.461 94 F N 0.138 120.284 119.950 0.326 0.000 2.745 94 F HA 0.904 5.434 4.527 0.005 0.000 0.316 94 F C 0.405 176.383 175.800 0.297 0.000 1.155 94 F CA -0.429 57.783 58.000 0.353 0.000 0.937 94 F CB 0.462 39.599 39.000 0.227 0.000 1.361 94 F HN 0.713 nan 8.300 nan 0.000 0.472 95 G N -0.139 108.987 108.800 0.543 0.000 3.411 95 G HA2 0.333 4.296 3.960 0.005 0.000 0.186 95 G HA3 0.333 4.296 3.960 0.005 0.000 0.186 95 G C 0.527 175.646 174.900 0.365 0.000 1.766 95 G CA 0.187 45.486 45.100 0.333 0.000 0.971 95 G HN 1.062 nan 8.290 nan 0.000 0.590 96 T N -2.936 111.811 114.554 0.323 0.000 3.219 96 T HA 0.266 4.619 4.350 0.005 0.000 0.249 96 T C -0.365 174.553 174.700 0.363 0.000 1.099 96 T CA 0.139 62.410 62.100 0.286 0.000 0.988 96 T CB -0.390 68.601 68.868 0.205 0.000 0.999 96 T HN 0.301 nan 8.240 nan 0.000 0.550 97 Y N 1.281 121.725 120.300 0.239 0.000 2.298 97 Y HA 0.364 4.917 4.550 0.005 0.000 0.322 97 Y C -1.329 174.439 175.900 -0.220 0.000 1.138 97 Y CA -2.055 56.069 58.100 0.040 0.000 1.127 97 Y CB 1.310 39.779 38.460 0.014 0.000 1.178 97 Y HN 0.052 nan 8.280 nan 0.000 0.428 98 D N 8.727 128.553 120.400 -0.957 0.000 2.363 98 D HA 0.099 4.742 4.640 0.005 0.000 0.263 98 D C -1.612 173.775 176.300 -1.522 0.000 1.258 98 D CA -1.507 51.579 54.000 -1.523 0.000 0.907 98 D CB 1.694 41.842 40.800 -1.086 0.000 1.107 98 D HN 0.402 nan 8.370 nan 0.000 0.495 99 P HA -0.147 nan 4.420 nan 0.000 0.223 99 P C 0.923 177.195 177.300 -1.714 0.000 1.144 99 P CA 0.723 63.139 63.100 -1.141 0.000 0.783 99 P CB 0.122 31.322 31.700 -0.834 0.000 0.771 100 S N -2.361 112.313 115.700 -1.712 0.000 2.593 100 S HA 0.035 4.508 4.470 0.005 0.000 0.217 100 S C 0.817 174.668 174.600 -1.247 0.000 0.966 100 S CA -0.209 56.887 58.200 -1.839 0.000 0.914 100 S CB -1.436 60.648 63.200 -1.859 0.000 0.776 100 S HN 0.009 nan 8.310 nan 0.000 0.523 101 T N 2.588 116.521 114.554 -1.035 0.000 2.905 101 T HA 0.428 4.781 4.350 0.005 0.000 0.299 101 T C 1.448 175.889 174.700 -0.431 0.000 1.024 101 T CA 1.025 62.729 62.100 -0.660 0.000 1.151 101 T CB 0.255 68.749 68.868 -0.623 0.000 0.987 101 T HN 0.903 nan 8.240 nan 0.000 0.535 102 G N 1.887 110.513 108.800 -0.288 0.000 2.241 102 G HA2 -0.117 3.846 3.960 0.005 0.000 0.244 102 G HA3 -0.117 3.846 3.960 0.005 0.000 0.244 102 G C 0.306 175.109 174.900 -0.161 0.000 0.998 102 G CA 0.016 45.008 45.100 -0.180 0.000 0.621 102 G HN 1.174 nan 8.290 nan 0.000 0.519 103 A N 0.212 122.887 122.820 -0.243 0.000 2.322 103 A HA 0.706 5.029 4.320 0.005 0.000 0.269 103 A C 0.616 178.225 177.584 0.042 0.000 1.094 103 A CA 0.907 52.873 52.037 -0.119 0.000 0.807 103 A CB 0.467 19.336 19.000 -0.217 0.000 1.047 103 A HN 0.738 nan 8.150 nan 0.000 0.487 104 T N 1.891 116.497 114.554 0.087 0.000 2.761 104 T HA 0.279 4.632 4.350 0.005 0.000 0.296 104 T C 0.484 175.263 174.700 0.132 0.000 0.934 104 T CA -0.020 62.136 62.100 0.094 0.000 1.091 104 T CB 0.078 68.972 68.868 0.043 0.000 0.896 104 T HN 0.614 nan 8.240 nan 0.000 0.515 105 R N 3.743 124.294 120.500 0.086 0.000 2.421 105 R HA 0.122 4.465 4.340 0.005 0.000 0.305 105 R C 0.608 176.828 176.300 -0.134 0.000 1.039 105 R CA 0.087 56.073 56.100 -0.190 0.000 1.003 105 R CB 0.187 30.367 30.300 -0.199 0.000 0.959 105 R HN 0.502 nan 8.270 nan 0.000 0.427 106 M N 3.828 123.338 119.600 -0.150 0.000 2.685 106 M HA 0.248 4.731 4.480 0.005 0.000 0.355 106 M C 0.460 176.743 176.300 -0.029 0.000 1.197 106 M CA 0.197 55.472 55.300 -0.041 0.000 0.947 106 M CB 0.284 32.907 32.600 0.038 0.000 1.346 106 M HN 0.933 nan 8.290 nan 0.000 0.516 107 G N 1.069 109.819 108.800 -0.083 0.000 2.384 107 G HA2 -0.051 3.912 3.960 0.005 0.000 0.204 107 G HA3 -0.051 3.912 3.960 0.005 0.000 0.204 107 G C -0.804 174.068 174.900 -0.046 0.000 1.237 107 G CA -0.293 44.780 45.100 -0.045 0.000 1.060 107 G HN 0.620 nan 8.290 nan 0.000 0.514 108 S N -2.437 113.262 115.700 -0.002 0.000 2.615 108 S HA 0.865 5.338 4.470 0.005 0.000 0.269 108 S C -1.299 173.319 174.600 0.029 0.000 1.161 108 S CA 0.127 58.347 58.200 0.032 0.000 0.817 108 S CB 1.811 65.030 63.200 0.031 0.000 1.131 108 S HN 2.372 nan 8.310 nan 0.000 0.467 109 V N 0.714 120.663 119.914 0.058 0.000 2.808 109 V HA 0.746 4.869 4.120 0.005 0.000 0.308 109 V C -1.248 174.880 176.094 0.056 0.000 1.099 109 V CA -0.086 62.206 62.300 -0.014 0.000 0.920 109 V CB 2.189 33.913 31.823 -0.165 0.000 1.014 109 V HN 1.146 nan 8.190 nan 0.000 0.425 110 T N 4.583 119.144 114.554 0.012 0.000 2.758 110 T HA 0.699 5.052 4.350 0.005 0.000 0.285 110 T C -0.494 174.213 174.700 0.010 0.000 0.981 110 T CA -0.125 62.008 62.100 0.056 0.000 0.965 110 T CB 1.084 69.970 68.868 0.031 0.000 0.927 110 T HN 1.002 nan 8.240 nan 0.000 0.448 111 T N 2.263 116.865 114.554 0.080 0.000 2.977 111 T HA 0.325 4.678 4.350 0.005 0.000 0.345 111 T C -1.508 173.278 174.700 0.144 0.000 1.562 111 T CA -0.572 61.541 62.100 0.022 0.000 1.090 111 T CB 0.902 69.664 68.868 -0.177 0.000 1.383 111 T HN 0.668 nan 8.240 nan 0.000 0.484 112 D N 2.217 122.675 120.400 0.096 0.000 2.699 112 D HA -0.188 4.455 4.640 0.005 0.000 0.239 112 D C 1.028 177.410 176.300 0.137 0.000 1.136 112 D CA 1.950 56.028 54.000 0.129 0.000 0.668 112 D CB -1.489 39.425 40.800 0.190 0.000 1.060 112 D HN 1.669 nan 8.370 nan 0.000 0.429 113 G N -1.273 107.585 108.800 0.095 0.000 2.168 113 G HA2 -0.173 3.790 3.960 0.005 0.000 0.263 113 G HA3 -0.173 3.790 3.960 0.005 0.000 0.263 113 G C 0.586 175.530 174.900 0.073 0.000 0.977 113 G CA 0.811 45.955 45.100 0.073 0.000 0.659 113 G HN 1.025 nan 8.290 nan 0.000 0.533 114 G N -2.187 106.681 108.800 0.113 0.000 2.798 114 G HA2 0.755 4.718 3.960 0.005 0.000 0.286 114 G HA3 0.755 4.718 3.960 0.005 0.000 0.286 114 G C -0.899 174.046 174.900 0.075 0.000 1.389 114 G CA 0.336 45.462 45.100 0.044 0.000 0.894 114 G HN 0.648 nan 8.290 nan 0.000 0.488 115 T N 0.193 114.718 114.554 -0.048 0.000 2.841 115 T HA 0.595 4.948 4.350 0.005 0.000 0.283 115 T C -1.614 173.064 174.700 -0.035 0.000 1.000 115 T CA -0.054 62.077 62.100 0.053 0.000 0.977 115 T CB 1.112 70.000 68.868 0.033 0.000 0.979 115 T HN 0.318 nan 8.240 nan 0.000 0.446 116 Y N 1.465 121.833 120.300 0.112 0.000 2.425 116 Y HA 0.437 4.990 4.550 0.006 0.000 0.344 116 Y C 0.531 176.514 175.900 0.138 0.000 0.969 116 Y CA -1.295 56.911 58.100 0.177 0.000 1.052 116 Y CB 1.368 39.994 38.460 0.276 0.000 1.215 116 Y HN 0.460 nan 8.280 nan 0.000 0.451 117 N N 3.013 121.890 118.700 0.295 0.000 2.479 117 N HA 0.339 5.082 4.740 0.005 0.000 0.285 117 N C -0.880 174.686 175.510 0.093 0.000 1.075 117 N CA -0.237 52.866 53.050 0.089 0.000 0.967 117 N CB 1.307 39.798 38.487 0.007 0.000 1.137 117 N HN 0.435 nan 8.380 nan 0.000 0.472 118 I N 2.963 123.492 120.570 -0.068 0.000 2.385 118 I HA 0.324 4.497 4.170 0.005 0.000 0.294 118 I C -0.342 175.657 176.117 -0.198 0.000 0.988 118 I CA -0.288 61.086 61.300 0.123 0.000 1.265 118 I CB 0.102 38.245 38.000 0.239 0.000 1.388 118 I HN 0.366 nan 8.210 nan 0.000 0.480 119 Y N 4.306 124.754 120.300 0.247 0.000 2.581 119 Y HA 0.684 5.237 4.550 0.005 0.000 0.345 119 Y C 0.086 176.039 175.900 0.088 0.000 1.036 119 Y CA -1.008 57.167 58.100 0.125 0.000 1.042 119 Y CB 1.982 40.459 38.460 0.030 0.000 1.289 119 Y HN 0.475 nan 8.280 nan 0.000 0.471 120 R N 0.409 120.988 120.500 0.132 0.000 2.698 120 R HA 0.793 5.136 4.340 0.005 0.000 0.275 120 R C -1.820 174.484 176.300 0.006 0.000 1.001 120 R CA -0.458 55.558 56.100 -0.139 0.000 0.896 120 R CB 2.369 32.423 30.300 -0.410 0.000 1.218 120 R HN 0.799 nan 8.270 nan 0.000 0.462 121 T N 1.367 115.937 114.554 0.026 0.000 3.047 121 T HA 0.132 4.485 4.350 0.005 0.000 0.340 121 T C -1.846 172.812 174.700 -0.071 0.000 1.421 121 T CA -0.544 61.582 62.100 0.043 0.000 1.090 121 T CB 1.678 70.556 68.868 0.016 0.000 1.292 121 T HN 0.632 nan 8.240 nan 0.000 0.480 122 Q N 3.464 123.102 119.800 -0.270 0.000 2.274 122 Q HA 0.422 4.766 4.340 0.005 0.000 0.256 122 Q C -0.475 175.219 176.000 -0.510 0.000 0.927 122 Q CA -0.770 54.587 55.803 -0.743 0.000 0.939 122 Q CB 0.559 28.750 28.738 -0.912 0.000 1.201 122 Q HN 0.395 nan 8.270 nan 0.000 0.426 123 R N 3.047 123.145 120.500 -0.669 0.000 2.229 123 R HA 0.324 4.667 4.340 0.005 0.000 0.328 123 R C -1.035 174.922 176.300 -0.572 0.000 1.009 123 R CA -0.439 55.272 56.100 -0.650 0.000 0.864 123 R CB 1.212 30.875 30.300 -1.062 0.000 1.085 123 R HN 0.420 nan 8.270 nan 0.000 0.453 124 V N 3.966 123.685 119.914 -0.324 0.000 2.350 124 V HA 0.152 4.275 4.120 0.005 0.000 0.276 124 V C 0.568 176.594 176.094 -0.115 0.000 1.028 124 V CA -0.800 61.378 62.300 -0.203 0.000 0.860 124 V CB 0.658 32.395 31.823 -0.144 0.000 0.990 124 V HN 0.887 nan 8.190 nan 0.000 0.453 125 N N 2.462 121.127 118.700 -0.057 0.000 2.696 125 N HA -0.176 4.567 4.740 0.005 0.000 0.256 125 N C -0.061 175.469 175.510 0.033 0.000 1.031 125 N CA 0.512 53.568 53.050 0.010 0.000 0.730 125 N CB -0.289 38.199 38.487 0.001 0.000 0.894 125 N HN 0.964 nan 8.380 nan 0.000 0.544 126 A N 0.354 123.224 122.820 0.083 0.000 2.354 126 A HA 0.798 5.122 4.320 0.005 0.000 0.321 126 A C -2.496 175.242 177.584 0.257 0.000 1.125 126 A CA -1.546 50.573 52.037 0.137 0.000 0.799 126 A CB 1.159 20.199 19.000 0.066 0.000 1.293 126 A HN -0.025 nan 8.150 nan 0.000 0.452 127 P HA 0.247 nan 4.420 nan 0.000 0.268 127 P C -0.179 177.186 177.300 0.109 0.000 1.205 127 P CA 0.457 63.615 63.100 0.096 0.000 0.771 127 P CB 0.903 32.615 31.700 0.021 0.000 0.858 128 S N 1.423 117.058 115.700 -0.108 0.000 2.672 128 S HA 0.340 4.813 4.470 0.005 0.000 0.271 128 S C 0.898 175.100 174.600 -0.663 0.000 1.171 128 S CA -0.785 57.123 58.200 -0.487 0.000 0.817 128 S CB 0.178 62.998 63.200 -0.634 0.000 1.150 128 S HN 0.366 nan 8.310 nan 0.000 0.478 129 I N -1.886 117.975 120.570 -1.182 0.000 2.916 129 I HA 0.219 4.392 4.170 0.005 0.000 0.267 129 I C 1.027 176.852 176.117 -0.486 0.000 1.263 129 I CA 1.032 61.840 61.300 -0.819 0.000 1.471 129 I CB -0.496 36.863 38.000 -1.069 0.000 1.089 129 I HN 0.643 nan 8.210 nan 0.000 0.468 130 E N 1.589 121.523 120.200 -0.442 0.000 2.558 130 E HA 0.386 4.739 4.350 0.005 0.000 0.205 130 E C 0.795 177.300 176.600 -0.159 0.000 1.006 130 E CA 0.186 56.435 56.400 -0.252 0.000 0.961 130 E CB 0.693 30.263 29.700 -0.217 0.000 1.044 130 E HN 0.665 nan 8.360 nan 0.000 0.465 131 G N 0.920 109.625 108.800 -0.157 0.000 2.512 131 G HA2 -0.228 3.735 3.960 0.005 0.000 0.210 131 G HA3 -0.228 3.735 3.960 0.005 0.000 0.210 131 G C -0.142 174.742 174.900 -0.026 0.000 1.295 131 G CA -0.649 44.409 45.100 -0.071 0.000 0.934 131 G HN 0.076 nan 8.290 nan 0.000 0.554 132 T N 2.999 117.565 114.554 0.018 0.000 2.743 132 T HA 0.547 4.900 4.350 0.005 0.000 0.290 132 T C 0.285 175.036 174.700 0.085 0.000 0.908 132 T CA 0.246 62.384 62.100 0.064 0.000 1.092 132 T CB 0.596 69.495 68.868 0.052 0.000 0.882 132 T HN 0.586 nan 8.240 nan 0.000 0.531 133 K N 1.903 122.408 120.400 0.174 0.000 2.399 133 K HA 0.574 4.897 4.320 0.005 0.000 0.260 133 K C -0.496 176.275 176.600 0.286 0.000 1.049 133 K CA -0.867 55.548 56.287 0.213 0.000 0.890 133 K CB 1.816 34.440 32.500 0.206 0.000 1.430 133 K HN 0.274 nan 8.250 nan 0.000 0.459 134 T N 2.041 116.720 114.554 0.209 0.000 2.770 134 T HA 0.683 5.036 4.350 0.005 0.000 0.283 134 T C -0.816 173.963 174.700 0.131 0.000 0.988 134 T CA -0.528 61.584 62.100 0.019 0.000 0.957 134 T CB -0.112 68.731 68.868 -0.043 0.000 0.930 134 T HN 0.417 nan 8.240 nan 0.000 0.443 135 F N 0.482 120.383 119.950 -0.082 0.000 2.711 135 F HA 0.715 5.246 4.527 0.007 0.000 0.313 135 F C -1.720 173.979 175.800 -0.168 0.000 1.141 135 F CA -1.900 56.075 58.000 -0.042 0.000 0.941 135 F CB 0.799 39.850 39.000 0.085 0.000 1.349 135 F HN 0.306 nan 8.300 nan 0.000 0.464 136 Y N 1.175 121.594 120.300 0.199 0.000 2.320 136 Y HA 0.481 5.033 4.550 0.005 0.000 0.324 136 Y C -0.026 175.942 175.900 0.113 0.000 1.190 136 Y CA -0.221 57.910 58.100 0.051 0.000 1.215 136 Y CB 1.505 40.018 38.460 0.089 0.000 1.221 136 Y HN 0.674 nan 8.280 nan 0.000 0.486 137 Q N 2.540 122.372 119.800 0.055 0.000 2.330 137 Q HA 0.389 4.733 4.340 0.005 0.000 0.269 137 Q C -2.035 173.810 176.000 -0.259 0.000 1.022 137 Q CA -0.750 55.020 55.803 -0.055 0.000 0.796 137 Q CB 1.049 29.763 28.738 -0.040 0.000 1.271 137 Q HN 0.681 nan 8.270 nan 0.000 0.450 138 Y N 2.034 122.074 120.300 -0.432 0.000 2.377 138 Y HA 0.511 5.064 4.550 0.005 0.000 0.339 138 Y C -0.980 174.504 175.900 -0.693 0.000 1.011 138 Y CA -0.415 57.341 58.100 -0.573 0.000 1.093 138 Y CB 1.215 39.032 38.460 -1.072 0.000 1.201 138 Y HN 0.547 nan 8.280 nan 0.000 0.455 139 W N 0.473 121.739 121.300 -0.057 0.000 2.844 139 W HA 0.707 5.371 4.660 0.006 0.000 0.340 139 W C -0.832 175.978 176.519 0.485 0.000 1.093 139 W CA -0.723 56.719 57.345 0.162 0.000 1.212 139 W CB 2.083 31.588 29.460 0.074 0.000 1.422 139 W HN 0.199 nan 8.180 nan 0.000 0.515 140 S N 1.635 117.804 115.700 0.782 0.000 2.756 140 S HA 0.598 5.071 4.470 0.005 0.000 0.303 140 S C -1.232 173.776 174.600 0.680 0.000 1.135 140 S CA -0.647 57.983 58.200 0.716 0.000 1.066 140 S CB 1.036 64.535 63.200 0.498 0.000 1.008 140 S HN 0.202 nan 8.310 nan 0.000 0.482 141 V N 4.202 124.513 119.914 0.662 0.000 2.378 141 V HA 0.449 4.572 4.120 0.005 0.000 0.288 141 V C 0.443 176.750 176.094 0.355 0.000 1.016 141 V CA -0.891 61.703 62.300 0.490 0.000 0.840 141 V CB 1.368 33.355 31.823 0.272 0.000 0.994 141 V HN 0.750 nan 8.190 nan 0.000 0.431 142 R N 2.340 122.918 120.500 0.129 0.000 2.522 142 R HA 0.087 4.430 4.340 0.005 0.000 0.284 142 R C 1.557 177.808 176.300 -0.081 0.000 1.032 142 R CA 0.672 56.515 56.100 -0.429 0.000 1.049 142 R CB 0.931 30.950 30.300 -0.469 0.000 0.956 142 R HN 0.964 nan 8.270 nan 0.000 0.422 143 T N -0.612 113.877 114.554 -0.109 0.000 2.995 143 T HA -0.059 4.294 4.350 0.005 0.000 0.269 143 T C 0.826 175.521 174.700 -0.008 0.000 1.091 143 T CA 0.551 62.650 62.100 -0.001 0.000 1.128 143 T CB 0.176 69.044 68.868 -0.001 0.000 0.891 143 T HN 0.298 nan 8.240 nan 0.000 0.492 144 S N 0.752 116.421 115.700 -0.052 0.000 2.707 144 S HA 0.423 4.896 4.470 0.005 0.000 0.312 144 S C -0.645 173.938 174.600 -0.028 0.000 1.116 144 S CA -0.991 57.188 58.200 -0.034 0.000 1.078 144 S CB 0.584 63.767 63.200 -0.028 0.000 0.997 144 S HN 0.386 nan 8.310 nan 0.000 0.477 145 K N 3.442 123.824 120.400 -0.031 0.000 2.436 145 K HA 0.253 4.576 4.320 0.005 0.000 0.275 145 K C 0.365 176.995 176.600 0.051 0.000 0.999 145 K CA 0.080 56.365 56.287 -0.003 0.000 0.980 145 K CB 0.360 32.812 32.500 -0.079 0.000 0.919 145 K HN 0.731 nan 8.250 nan 0.000 0.484 146 R N -0.774 119.795 120.500 0.115 0.000 2.739 146 R HA 0.333 4.677 4.340 0.005 0.000 0.271 146 R C -0.812 175.619 176.300 0.219 0.000 1.010 146 R CA -0.937 55.246 56.100 0.139 0.000 0.897 146 R CB 1.210 31.584 30.300 0.123 0.000 1.236 146 R HN 0.561 nan 8.270 nan 0.000 0.466 147 T N -1.891 112.785 114.554 0.203 0.000 3.448 147 T HA 0.559 4.912 4.350 0.005 0.000 0.271 147 T C 0.046 174.852 174.700 0.176 0.000 1.002 147 T CA -0.104 62.163 62.100 0.279 0.000 0.995 147 T CB 0.424 69.456 68.868 0.273 0.000 1.153 147 T HN 1.031 nan 8.240 nan 0.000 0.510 148 G N -1.254 107.507 108.800 -0.064 0.000 2.402 148 G HA2 0.635 4.598 3.960 0.005 0.000 0.301 148 G HA3 0.635 4.598 3.960 0.005 0.000 0.301 148 G C -0.346 174.241 174.900 -0.523 0.000 1.615 148 G CA 0.102 44.846 45.100 -0.593 0.000 0.889 148 G HN 1.229 nan 8.290 nan 0.000 0.647 149 G N -0.986 107.400 108.800 -0.689 0.000 2.302 149 G HA2 0.550 4.513 3.960 0.005 0.000 0.264 149 G HA3 0.550 4.513 3.960 0.005 0.000 0.264 149 G C -0.763 174.077 174.900 -0.099 0.000 1.335 149 G CA 0.309 45.264 45.100 -0.241 0.000 0.982 149 G HN 1.340 nan 8.290 nan 0.000 0.473 150 T N 0.056 114.656 114.554 0.076 0.000 2.829 150 T HA 0.627 4.980 4.350 0.005 0.000 0.280 150 T C -0.579 174.258 174.700 0.229 0.000 0.999 150 T CA -0.342 61.854 62.100 0.159 0.000 0.983 150 T CB 1.856 70.788 68.868 0.107 0.000 0.968 150 T HN 0.896 nan 8.240 nan 0.000 0.446 151 V N 3.426 123.493 119.914 0.254 0.000 2.376 151 V HA 0.330 4.453 4.120 0.005 0.000 0.287 151 V C 0.203 176.382 176.094 0.142 0.000 1.015 151 V CA -0.790 61.646 62.300 0.227 0.000 0.834 151 V CB 1.605 33.572 31.823 0.240 0.000 1.001 151 V HN 0.999 nan 8.190 nan 0.000 0.428 152 T N 6.894 121.505 114.554 0.095 0.000 2.997 152 T HA 0.180 4.533 4.350 0.005 0.000 0.311 152 T C 1.449 176.160 174.700 0.019 0.000 1.079 152 T CA -0.426 61.691 62.100 0.029 0.000 0.982 152 T CB 0.398 69.256 68.868 -0.017 0.000 1.032 152 T HN 0.405 nan 8.240 nan 0.000 0.581 153 M N 1.777 121.405 119.600 0.046 0.000 2.195 153 M HA -0.129 4.354 4.480 0.005 0.000 0.260 153 M C 2.611 178.942 176.300 0.051 0.000 1.066 153 M CA 1.226 56.552 55.300 0.045 0.000 1.089 153 M CB -1.555 31.135 32.600 0.150 0.000 1.377 153 M HN 0.699 nan 8.290 nan 0.000 0.411 154 A N 0.961 123.799 122.820 0.030 0.000 1.917 154 A HA -0.216 4.107 4.320 0.005 0.000 0.219 154 A C 2.002 179.526 177.584 -0.100 0.000 1.182 154 A CA 2.011 54.050 52.037 0.004 0.000 0.633 154 A CB -0.786 18.192 19.000 -0.038 0.000 0.819 154 A HN 0.532 nan 8.150 nan 0.000 0.448 155 N N -0.748 117.826 118.700 -0.208 0.000 2.244 155 N HA -0.107 4.636 4.740 0.005 0.000 0.183 155 N C 1.526 176.702 175.510 -0.557 0.000 1.016 155 N CA 1.307 54.151 53.050 -0.343 0.000 0.866 155 N CB -0.546 37.711 38.487 -0.384 0.000 0.980 155 N HN 0.651 nan 8.380 nan 0.000 0.430 156 H N -0.457 118.251 119.070 -0.603 0.000 2.343 156 H HA 0.050 4.609 4.556 0.005 0.000 0.303 156 H C 1.713 176.216 175.328 -1.375 0.000 1.068 156 H CA 0.722 56.062 56.048 -1.180 0.000 1.359 156 H CB -0.372 28.480 29.762 -1.516 0.000 1.402 156 H HN 0.159 nan 8.280 nan 0.000 0.515 157 F N 1.566 121.113 119.950 -0.672 0.000 2.134 157 F HA -0.177 4.353 4.527 0.006 0.000 0.299 157 F C 2.535 178.200 175.800 -0.225 0.000 1.097 157 F CA 1.166 58.963 58.000 -0.337 0.000 1.264 157 F CB -0.590 38.304 39.000 -0.177 0.000 1.001 157 F HN 0.259 nan 8.300 nan 0.000 0.479 158 N N 0.438 119.098 118.700 -0.066 0.000 2.043 158 N HA -0.241 4.502 4.740 0.005 0.000 0.193 158 N C 2.055 177.519 175.510 -0.078 0.000 1.037 158 N CA 1.326 54.337 53.050 -0.066 0.000 0.851 158 N CB -0.175 38.252 38.487 -0.100 0.000 1.027 158 N HN 0.260 nan 8.380 nan 0.000 0.422 159 A N 0.789 123.500 122.820 -0.182 0.000 1.902 159 A HA -0.138 4.185 4.320 0.005 0.000 0.217 159 A C 1.857 179.477 177.584 0.061 0.000 1.181 159 A CA 1.172 53.141 52.037 -0.114 0.000 0.623 159 A CB -1.002 17.869 19.000 -0.214 0.000 0.818 159 A HN 0.577 nan 8.150 nan 0.000 0.443 160 W N 0.064 121.350 121.300 -0.023 0.000 2.388 160 W HA -0.026 4.637 4.660 0.004 0.000 0.294 160 W C 2.481 178.941 176.519 -0.097 0.000 1.212 160 W CA 0.803 58.118 57.345 -0.049 0.000 1.271 160 W CB -0.900 28.424 29.460 -0.228 0.000 1.126 160 W HN 0.376 nan 8.180 nan 0.000 0.535 161 R N 0.373 120.957 120.500 0.140 0.000 2.091 161 R HA -0.191 4.152 4.340 0.005 0.000 0.238 161 R C 2.069 178.401 176.300 0.055 0.000 1.136 161 R CA 1.765 57.898 56.100 0.055 0.000 0.959 161 R CB -0.680 29.640 30.300 0.035 0.000 0.856 161 R HN 0.349 nan 8.270 nan 0.000 0.437 162 Q N -0.345 119.492 119.800 0.062 0.000 2.224 162 Q HA -0.041 4.302 4.340 0.005 0.000 0.203 162 Q C 1.667 177.715 176.000 0.081 0.000 0.970 162 Q CA 1.221 57.055 55.803 0.052 0.000 0.865 162 Q CB 0.084 28.843 28.738 0.034 0.000 0.922 162 Q HN 0.313 nan 8.270 nan 0.000 0.445 163 A N -0.100 122.809 122.820 0.149 0.000 2.251 163 A HA 0.351 4.675 4.320 0.005 0.000 0.209 163 A C 1.395 179.107 177.584 0.214 0.000 1.187 163 A CA 0.774 52.929 52.037 0.197 0.000 0.823 163 A CB -0.007 19.186 19.000 0.321 0.000 0.846 163 A HN 0.447 nan 8.150 nan 0.000 0.486 164 G N -1.386 107.501 108.800 0.144 0.000 2.229 164 G HA2 -0.154 3.809 3.960 0.005 0.000 0.189 164 G HA3 -0.154 3.809 3.960 0.005 0.000 0.189 164 G C 0.143 175.081 174.900 0.064 0.000 1.000 164 G CA -0.056 45.101 45.100 0.096 0.000 0.663 164 G HN 0.637 nan 8.290 nan 0.000 0.493 165 L N 1.883 123.052 121.223 -0.089 0.000 2.418 165 L HA 0.503 4.846 4.340 0.005 0.000 0.274 165 L C 0.223 177.024 176.870 -0.114 0.000 1.135 165 L CA -0.092 54.552 54.840 -0.327 0.000 0.870 165 L CB 0.482 42.142 42.059 -0.665 0.000 1.154 165 L HN 0.314 nan 8.230 nan 0.000 0.462 166 Q N 5.052 124.810 119.800 -0.070 0.000 2.307 166 Q HA 0.363 4.706 4.340 0.005 0.000 0.262 166 Q C -1.141 174.817 176.000 -0.071 0.000 0.961 166 Q CA -0.792 54.982 55.803 -0.047 0.000 0.882 166 Q CB 2.561 31.289 28.738 -0.016 0.000 1.264 166 Q HN 0.468 nan 8.270 nan 0.000 0.446 167 L N 2.850 124.011 121.223 -0.103 0.000 2.262 167 L HA 0.449 4.792 4.340 0.005 0.000 0.288 167 L C 0.520 177.291 176.870 -0.164 0.000 1.035 167 L CA 0.440 55.176 54.840 -0.174 0.000 0.820 167 L CB 0.747 42.646 42.059 -0.267 0.000 1.204 167 L HN 0.742 nan 8.230 nan 0.000 0.424 168 G N 2.946 111.657 108.800 -0.148 0.000 2.610 168 G HA2 0.199 4.163 3.960 0.005 0.000 0.215 168 G HA3 0.199 4.163 3.960 0.005 0.000 0.215 168 G C 0.051 174.864 174.900 -0.145 0.000 1.243 168 G CA 0.749 45.780 45.100 -0.114 0.000 0.847 168 G HN 0.715 nan 8.290 nan 0.000 0.560 169 S N -1.092 114.511 115.700 -0.162 0.000 2.564 169 S HA 0.527 5.000 4.470 0.005 0.000 0.274 169 S C -1.298 173.195 174.600 -0.179 0.000 1.124 169 S CA -0.883 57.229 58.200 -0.146 0.000 0.869 169 S CB 1.883 65.040 63.200 -0.072 0.000 1.105 169 S HN 0.336 nan 8.310 nan 0.000 0.472 170 H N 1.308 120.343 119.070 -0.059 0.000 2.548 170 H HA 0.445 5.004 4.556 0.004 0.000 0.331 170 H C -0.018 175.287 175.328 -0.040 0.000 1.093 170 H CA 0.179 56.210 56.048 -0.028 0.000 1.367 170 H CB 1.614 31.357 29.762 -0.033 0.000 1.455 170 H HN 0.853 nan 8.280 nan 0.000 0.519 171 D N 0.650 121.097 120.400 0.078 0.000 2.443 171 D HA 0.079 4.722 4.640 0.005 0.000 0.249 171 D C -0.245 176.039 176.300 -0.027 0.000 1.218 171 D CA -0.451 53.514 54.000 -0.058 0.000 1.108 171 D CB 0.433 41.110 40.800 -0.205 0.000 1.197 171 D HN 0.446 nan 8.370 nan 0.000 0.600 172 Y N 0.058 120.288 120.300 -0.116 0.000 2.385 172 Y HA 0.373 4.925 4.550 0.004 0.000 0.346 172 Y C -0.399 175.522 175.900 0.035 0.000 1.270 172 Y CA -0.650 57.362 58.100 -0.147 0.000 1.472 172 Y CB 0.167 38.477 38.460 -0.251 0.000 1.354 172 Y HN 0.230 nan 8.280 nan 0.000 0.611 173 Q N 3.971 124.044 119.800 0.455 0.000 2.374 173 Q HA 0.548 4.891 4.340 0.005 0.000 0.250 173 Q C -1.751 174.586 176.000 0.562 0.000 0.918 173 Q CA -0.523 55.559 55.803 0.465 0.000 0.778 173 Q CB 1.132 30.153 28.738 0.472 0.000 1.328 173 Q HN 0.902 nan 8.270 nan 0.000 0.445 174 I N -0.666 120.179 120.570 0.459 0.000 3.042 174 I HA 0.687 4.860 4.170 0.005 0.000 0.310 174 I C -0.959 175.377 176.117 0.364 0.000 1.117 174 I CA -1.336 60.202 61.300 0.397 0.000 1.003 174 I CB 2.268 40.446 38.000 0.296 0.000 1.228 174 I HN 0.171 nan 8.210 nan 0.000 0.443 175 V N 3.460 123.562 119.914 0.312 0.000 2.320 175 V HA 0.646 4.770 4.120 0.005 0.000 0.265 175 V C 0.643 176.928 176.094 0.318 0.000 1.048 175 V CA -0.110 62.335 62.300 0.243 0.000 0.865 175 V CB 0.243 32.161 31.823 0.157 0.000 1.043 175 V HN 0.856 nan 8.190 nan 0.000 0.474 176 A N 4.149 127.163 122.820 0.322 0.000 2.311 176 A HA 0.901 5.224 4.320 0.005 0.000 0.334 176 A C 0.111 177.877 177.584 0.302 0.000 1.139 176 A CA -0.495 51.754 52.037 0.353 0.000 0.830 176 A CB 1.373 20.588 19.000 0.358 0.000 1.234 176 A HN 0.595 nan 8.150 nan 0.000 0.483 177 T N 1.147 115.886 114.554 0.307 0.000 2.856 177 T HA 0.594 4.948 4.350 0.005 0.000 0.283 177 T C -0.716 173.744 174.700 -0.400 0.000 1.008 177 T CA -0.460 61.708 62.100 0.114 0.000 0.997 177 T CB 1.352 70.478 68.868 0.429 0.000 0.992 177 T HN 0.689 nan 8.240 nan 0.000 0.454 178 E N 0.809 120.482 120.200 -0.878 0.000 2.367 178 E HA 0.666 5.019 4.350 0.005 0.000 0.273 178 E C -1.311 174.460 176.600 -1.382 0.000 0.903 178 E CA -0.789 54.722 56.400 -1.481 0.000 0.764 178 E CB 2.273 30.976 29.700 -1.662 0.000 1.252 178 E HN 0.865 nan 8.360 nan 0.000 0.446 179 G N 1.612 109.466 108.800 -1.576 0.000 2.719 179 G HA2 0.495 4.458 3.960 0.005 0.000 0.298 179 G HA3 0.495 4.458 3.960 0.005 0.000 0.298 179 G C -2.265 172.479 174.900 -0.259 0.000 1.411 179 G CA -0.495 44.168 45.100 -0.729 0.000 0.991 179 G HN 0.326 nan 8.290 nan 0.000 0.509 180 Y N 1.858 122.144 120.300 -0.023 0.000 2.333 180 Y HA 0.427 4.979 4.550 0.005 0.000 0.324 180 Y C -0.310 175.779 175.900 0.315 0.000 1.033 180 Y CA -1.232 56.946 58.100 0.131 0.000 1.224 180 Y CB 0.646 39.175 38.460 0.115 0.000 1.120 180 Y HN 0.724 nan 8.280 nan 0.000 0.457 181 Y N 2.388 122.561 120.300 -0.211 0.000 3.037 181 Y HA -0.274 4.279 4.550 0.005 0.000 0.204 181 Y C 0.430 176.378 175.900 0.080 0.000 1.275 181 Y CA 1.115 59.135 58.100 -0.134 0.000 1.066 181 Y CB -1.632 36.625 38.460 -0.338 0.000 1.305 181 Y HN 0.600 nan 8.280 nan 0.000 0.499 182 S N -1.870 114.029 115.700 0.332 0.000 2.911 182 S HA 0.960 5.433 4.470 0.005 0.000 0.319 182 S C 0.008 174.857 174.600 0.414 0.000 1.154 182 S CA -0.248 58.183 58.200 0.385 0.000 0.857 182 S CB 2.565 66.061 63.200 0.493 0.000 1.279 182 S HN 0.813 nan 8.310 nan 0.000 0.593 183 S N -1.439 114.356 115.700 0.157 0.000 2.671 183 S HA 0.989 5.462 4.470 0.005 0.000 0.277 183 S C 0.001 174.026 174.600 -0.957 0.000 1.165 183 S CA -0.267 57.668 58.200 -0.441 0.000 0.822 183 S CB 0.872 63.933 63.200 -0.233 0.000 1.150 183 S HN 2.507 nan 8.310 nan 0.000 0.479 184 G N 0.153 108.106 108.800 -1.412 0.000 2.350 184 G HA2 0.492 4.456 3.960 0.005 0.000 0.282 184 G HA3 0.492 4.456 3.960 0.005 0.000 0.282 184 G C -0.829 173.331 174.900 -1.233 0.000 1.314 184 G CA 0.025 44.387 45.100 -1.229 0.000 0.915 184 G HN 2.164 nan 8.290 nan 0.000 0.499 185 S N -1.392 113.941 115.700 -0.612 0.000 2.607 185 S HA 1.048 5.521 4.470 0.005 0.000 0.273 185 S C -0.521 174.207 174.600 0.215 0.000 1.148 185 S CA 0.432 58.568 58.200 -0.107 0.000 0.833 185 S CB 1.715 64.855 63.200 -0.101 0.000 1.130 185 S HN 2.695 nan 8.310 nan 0.000 0.470 186 A N 0.796 123.801 122.820 0.307 0.000 2.582 186 A HA 0.733 5.056 4.320 0.005 0.000 0.297 186 A C -0.843 176.790 177.584 0.083 0.000 1.059 186 A CA -0.662 51.558 52.037 0.305 0.000 0.705 186 A CB 1.379 20.726 19.000 0.578 0.000 1.279 186 A HN 0.888 nan 8.150 nan 0.000 0.404 187 T N 1.636 116.188 114.554 -0.002 0.000 2.840 187 T HA 0.603 4.956 4.350 0.005 0.000 0.287 187 T C -0.883 173.696 174.700 -0.202 0.000 0.991 187 T CA -0.332 61.678 62.100 -0.151 0.000 0.964 187 T CB 1.221 70.037 68.868 -0.087 0.000 0.954 187 T HN 0.796 nan 8.240 nan 0.000 0.438 188 V N 3.907 123.527 119.914 -0.489 0.000 2.588 188 V HA 0.570 4.693 4.120 0.005 0.000 0.304 188 V C -0.406 175.507 176.094 -0.303 0.000 1.042 188 V CA -1.004 61.058 62.300 -0.397 0.000 0.877 188 V CB 1.966 33.434 31.823 -0.593 0.000 0.996 188 V HN 0.792 nan 8.190 nan 0.000 0.425 189 N N 3.346 121.999 118.700 -0.078 0.000 2.479 189 N HA 0.484 5.227 4.740 0.005 0.000 0.261 189 N C -1.040 174.485 175.510 0.026 0.000 0.979 189 N CA -0.258 52.760 53.050 -0.053 0.000 0.930 189 N CB 1.762 40.229 38.487 -0.034 0.000 1.172 189 N HN 0.404 nan 8.380 nan 0.000 0.499 190 V N 2.943 122.822 119.914 -0.058 0.000 2.432 190 V HA 0.727 4.850 4.120 0.005 0.000 0.275 190 V C 1.206 177.283 176.094 -0.028 0.000 1.043 190 V CA 0.212 62.514 62.300 0.002 0.000 0.925 190 V CB 0.223 31.971 31.823 -0.124 0.000 0.985 190 V HN 0.935 nan 8.190 nan 0.000 0.466 191 G N 0.000 108.939 108.800 0.232 0.000 5.446 191 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 191 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 191 G CA 0.000 45.285 45.100 0.308 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925