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 3als_1_C DATA FIRST_RESID 2 DATA SEQUENCE LTScPPLWTG FNGKcFRLFH NHLNFDNAEN AcRQFGLASC SGDELATGHL DATA SEQUENCE ASIHSAESQA FLTELVKTSL PDLITGGWAP QVYIGMKVGS TNSDQTWTDG DATA SEQUENCE SSVDYDGWVS GEPNNGPNSR GAIAAGDYSR GFWADVYSNN NFKYIcQLPC DATA SEQUENCE VHYTLE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.822 176.870 -0.079 0.000 1.165 2 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 2 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 3 T N 1.227 115.728 114.554 -0.088 0.000 2.907 3 T HA 0.598 4.948 4.350 0.001 0.000 0.284 3 T C 0.003 174.667 174.700 -0.059 0.000 1.004 3 T CA -0.519 61.528 62.100 -0.089 0.000 1.063 3 T CB 1.417 70.219 68.868 -0.110 0.000 0.992 3 T HN 0.464 nan 8.240 nan 0.000 0.483 4 S N 1.490 117.152 115.700 -0.064 0.000 2.422 4 S HA 0.507 4.977 4.470 0.001 0.000 0.308 4 S C -0.412 174.149 174.600 -0.065 0.000 1.097 4 S CA -0.665 57.505 58.200 -0.051 0.000 1.099 4 S CB -0.030 63.141 63.200 -0.049 0.000 0.976 4 S HN 0.763 nan 8.310 nan 0.000 0.471 5 c N 4.367 122.944 118.600 -0.038 0.000 2.712 5 c HA 0.631 5.201 4.570 0.001 0.000 0.308 5 c C -2.162 171.909 174.090 -0.031 0.000 1.201 5 c CA -1.578 54.721 56.329 -0.051 0.000 1.554 5 c CB 1.096 43.621 42.510 0.026 0.000 2.117 5 c HN 0.620 nan 8.230 nan 0.000 0.480 6 P HA 0.164 nan 4.420 nan 0.000 0.269 6 P C -2.553 174.821 177.300 0.123 0.000 1.211 6 P CA -0.587 62.486 63.100 -0.043 0.000 0.781 6 P CB -0.417 31.165 31.700 -0.197 0.000 0.877 7 P HA 0.065 nan 4.420 nan 0.000 0.269 7 P C 0.668 178.111 177.300 0.238 0.000 1.209 7 P CA 0.194 63.383 63.100 0.147 0.000 0.776 7 P CB 0.377 32.135 31.700 0.096 0.000 0.876 8 L N -2.835 118.472 121.223 0.141 0.000 4.342 8 L HA -0.230 4.111 4.340 0.001 0.000 0.395 8 L C 0.304 177.132 176.870 -0.070 0.000 0.764 8 L CA 0.932 55.781 54.840 0.015 0.000 2.417 8 L CB -1.567 40.465 42.059 -0.045 0.000 1.210 8 L HN 0.397 nan 8.230 nan 0.000 0.626 9 W N -0.085 121.185 121.300 -0.050 0.000 2.225 9 W HA 0.672 5.333 4.660 0.000 0.000 0.377 9 W C 0.796 177.323 176.519 0.013 0.000 1.418 9 W CA 0.171 57.493 57.345 -0.038 0.000 1.562 9 W CB 0.626 30.047 29.460 -0.066 0.000 1.297 9 W HN -0.237 nan 8.180 nan 0.000 0.686 10 T N -0.464 114.288 114.554 0.330 0.000 2.932 10 T HA 0.632 4.982 4.350 0.001 0.000 0.318 10 T C -0.901 173.981 174.700 0.304 0.000 1.265 10 T CA -0.537 61.726 62.100 0.271 0.000 1.036 10 T CB 0.790 69.822 68.868 0.274 0.000 1.209 10 T HN 0.683 nan 8.240 nan 0.000 0.484 11 G N 2.221 111.132 108.800 0.184 0.000 2.495 11 G HA2 0.721 4.682 3.960 0.001 0.000 0.318 11 G HA3 0.721 4.682 3.960 0.001 0.000 0.318 11 G C -1.912 172.981 174.900 -0.012 0.000 1.257 11 G CA -0.584 44.560 45.100 0.073 0.000 0.962 11 G HN 0.641 nan 8.290 nan 0.000 0.483 12 F N 1.483 121.285 119.950 -0.246 0.000 2.573 12 F HA 0.403 4.930 4.527 0.001 0.000 0.316 12 F C 0.656 176.349 175.800 -0.179 0.000 1.148 12 F CA -0.669 57.081 58.000 -0.417 0.000 0.940 12 F CB 1.569 39.935 39.000 -1.057 0.000 1.214 12 F HN 0.691 nan 8.300 nan 0.000 0.448 13 N N 4.432 122.708 118.700 -0.708 0.000 2.707 13 N HA -0.246 4.494 4.740 0.001 0.000 0.253 13 N C 0.912 176.293 175.510 -0.214 0.000 0.998 13 N CA 0.842 53.624 53.050 -0.446 0.000 0.751 13 N CB -0.755 37.520 38.487 -0.354 0.000 0.920 13 N HN 1.266 nan 8.380 nan 0.000 0.539 14 G N -0.902 107.784 108.800 -0.190 0.000 2.205 14 G HA2 -0.340 3.620 3.960 0.001 0.000 0.261 14 G HA3 -0.340 3.620 3.960 0.001 0.000 0.261 14 G C 0.005 174.809 174.900 -0.161 0.000 0.980 14 G CA 0.953 45.961 45.100 -0.153 0.000 0.632 14 G HN 0.484 nan 8.290 nan 0.000 0.533 15 K N -0.632 119.661 120.400 -0.177 0.000 2.208 15 K HA 0.687 5.008 4.320 0.001 0.000 0.247 15 K C -0.507 175.811 176.600 -0.471 0.000 0.953 15 K CA -0.661 55.432 56.287 -0.324 0.000 0.837 15 K CB 2.026 34.303 32.500 -0.371 0.000 1.131 15 K HN 0.111 nan 8.250 nan 0.000 0.431 16 c N 2.313 120.591 118.600 -0.537 0.000 2.298 16 c HA 0.537 5.108 4.570 0.001 0.000 0.323 16 c C -0.860 173.068 174.090 -0.270 0.000 1.284 16 c CA -0.831 55.301 56.329 -0.328 0.000 1.577 16 c CB -0.842 41.531 42.510 -0.229 0.000 2.249 16 c HN 0.629 nan 8.230 nan 0.000 0.497 17 F N 2.241 122.432 119.950 0.402 0.000 2.508 17 F HA 0.704 5.232 4.527 0.001 0.000 0.325 17 F C 0.388 176.293 175.800 0.174 0.000 1.090 17 F CA -0.730 57.490 58.000 0.367 0.000 0.945 17 F CB 1.208 40.375 39.000 0.279 0.000 1.156 17 F HN 0.393 nan 8.300 nan 0.000 0.463 18 R N 2.329 122.815 120.500 -0.022 0.000 2.628 18 R HA 0.612 4.953 4.340 0.001 0.000 0.288 18 R C -1.903 174.168 176.300 -0.382 0.000 0.980 18 R CA -1.057 54.689 56.100 -0.590 0.000 0.891 18 R CB 1.800 31.048 30.300 -1.754 0.000 1.188 18 R HN 0.699 nan 8.270 nan 0.000 0.450 19 L N 4.728 125.685 121.223 -0.444 0.000 2.281 19 L HA 0.447 4.787 4.340 0.001 0.000 0.285 19 L C -1.580 174.945 176.870 -0.574 0.000 1.074 19 L CA 0.407 55.018 54.840 -0.383 0.000 0.817 19 L CB 0.434 42.285 42.059 -0.348 0.000 1.168 19 L HN 0.510 nan 8.230 nan 0.000 0.434 20 F N 4.287 123.886 119.950 -0.586 0.000 2.421 20 F HA 0.363 4.890 4.527 0.000 0.000 0.337 20 F C 1.396 176.986 175.800 -0.349 0.000 1.105 20 F CA -0.260 57.425 58.000 -0.526 0.000 1.049 20 F CB 1.159 39.639 39.000 -0.867 0.000 1.139 20 F HN 0.567 nan 8.300 nan 0.000 0.479 21 H N 0.712 119.771 119.070 -0.019 0.000 2.563 21 H HA 0.016 4.572 4.556 0.001 0.000 0.264 21 H C 0.265 175.735 175.328 0.236 0.000 0.957 21 H CA 0.110 56.198 56.048 0.067 0.000 1.173 21 H CB 0.351 30.130 29.762 0.027 0.000 1.420 21 H HN 0.465 nan 8.280 nan 0.000 0.551 22 N N 1.529 120.471 118.700 0.404 0.000 2.444 22 N HA -0.069 4.672 4.740 0.001 0.000 0.271 22 N C -0.910 174.929 175.510 0.547 0.000 1.069 22 N CA -0.345 52.965 53.050 0.433 0.000 0.965 22 N CB 0.619 39.292 38.487 0.309 0.000 1.092 22 N HN 0.036 nan 8.380 nan 0.000 0.476 23 H N 2.046 121.256 119.070 0.233 0.000 3.046 23 H HA 0.233 4.789 4.556 0.001 0.000 0.303 23 H C -0.198 175.237 175.328 0.179 0.000 1.002 23 H CA -0.018 56.161 56.048 0.218 0.000 1.460 23 H CB 0.266 30.097 29.762 0.115 0.000 1.493 23 H HN 0.416 nan 8.280 nan 0.000 0.559 24 L N 2.618 124.009 121.223 0.281 0.000 2.333 24 L HA 0.292 4.632 4.340 0.001 0.000 0.263 24 L C 0.516 177.500 176.870 0.191 0.000 1.014 24 L CA -0.912 54.007 54.840 0.131 0.000 0.820 24 L CB 1.559 43.574 42.059 -0.074 0.000 1.352 24 L HN 0.847 nan 8.230 nan 0.000 0.421 25 N N -0.378 118.402 118.700 0.133 0.000 2.381 25 N HA 0.023 4.764 4.740 0.001 0.000 0.254 25 N C 0.883 176.456 175.510 0.104 0.000 1.264 25 N CA -0.430 52.752 53.050 0.221 0.000 0.942 25 N CB 0.814 39.384 38.487 0.139 0.000 1.190 25 N HN 0.493 nan 8.380 nan 0.000 0.495 26 F N 0.724 120.583 119.950 -0.151 0.000 2.043 26 F HA -0.245 4.282 4.527 0.001 0.000 0.297 26 F C 1.818 177.428 175.800 -0.318 0.000 1.121 26 F CA 1.942 59.562 58.000 -0.632 0.000 1.199 26 F CB -0.441 38.203 39.000 -0.594 0.000 0.968 26 F HN 0.630 nan 8.300 nan 0.000 0.478 27 D N -0.063 120.361 120.400 0.040 0.000 2.137 27 D HA -0.266 4.374 4.640 0.001 0.000 0.189 27 D C 1.807 178.005 176.300 -0.170 0.000 0.998 27 D CA 2.300 56.277 54.000 -0.038 0.000 0.839 27 D CB -0.497 40.328 40.800 0.043 0.000 0.962 27 D HN 0.441 nan 8.370 nan 0.000 0.446 28 N N -0.355 118.262 118.700 -0.139 0.000 2.348 28 N HA -0.122 4.618 4.740 0.001 0.000 0.185 28 N C 1.531 176.849 175.510 -0.321 0.000 1.019 28 N CA 0.792 53.739 53.050 -0.172 0.000 0.880 28 N CB -0.014 38.408 38.487 -0.108 0.000 0.965 28 N HN 0.142 nan 8.380 nan 0.000 0.437 29 A N 1.035 123.571 122.820 -0.474 0.000 1.929 29 A HA -0.142 4.179 4.320 0.001 0.000 0.216 29 A C 2.140 179.369 177.584 -0.591 0.000 1.176 29 A CA 1.259 52.813 52.037 -0.806 0.000 0.628 29 A CB -0.366 18.140 19.000 -0.824 0.000 0.816 29 A HN 0.234 nan 8.150 nan 0.000 0.444 30 E N 0.858 120.727 120.200 -0.551 0.000 2.051 30 E HA -0.198 4.153 4.350 0.001 0.000 0.192 30 E C 1.956 178.439 176.600 -0.195 0.000 0.991 30 E CA 1.693 57.881 56.400 -0.352 0.000 0.799 30 E CB -0.433 29.049 29.700 -0.364 0.000 0.748 30 E HN 0.570 nan 8.360 nan 0.000 0.449 31 N N -0.177 118.406 118.700 -0.194 0.000 2.061 31 N HA -0.219 4.522 4.740 0.001 0.000 0.193 31 N C 1.716 177.137 175.510 -0.147 0.000 1.030 31 N CA 1.703 54.669 53.050 -0.141 0.000 0.856 31 N CB -0.294 38.118 38.487 -0.126 0.000 1.023 31 N HN 0.309 nan 8.380 nan 0.000 0.424 32 A N 0.595 123.304 122.820 -0.185 0.000 1.908 32 A HA -0.179 4.141 4.320 0.001 0.000 0.218 32 A C 2.766 180.303 177.584 -0.077 0.000 1.181 32 A CA 1.529 53.474 52.037 -0.153 0.000 0.627 32 A CB -0.974 17.931 19.000 -0.159 0.000 0.818 32 A HN 0.557 nan 8.150 nan 0.000 0.445 33 c N -0.887 117.718 118.600 0.009 0.000 2.440 33 c HA -0.025 4.545 4.570 0.001 0.000 0.278 33 c C 2.568 176.740 174.090 0.136 0.000 1.295 33 c CA 0.761 57.215 56.329 0.207 0.000 1.738 33 c CB -1.286 41.324 42.510 0.167 0.000 1.987 33 c HN 0.572 nan 8.230 nan 0.000 0.492 34 R N 0.913 121.377 120.500 -0.060 0.000 2.377 34 R HA -0.097 4.244 4.340 0.001 0.000 0.207 34 R C 1.876 178.092 176.300 -0.140 0.000 1.075 34 R CA 0.604 56.624 56.100 -0.134 0.000 1.035 34 R CB -0.214 30.002 30.300 -0.140 0.000 0.857 34 R HN 0.621 nan 8.270 nan 0.000 0.475 35 Q N 0.080 119.739 119.800 -0.235 0.000 2.245 35 Q HA 0.007 4.347 4.340 0.001 0.000 0.201 35 Q C 0.238 175.989 176.000 -0.416 0.000 0.955 35 Q CA 0.874 56.454 55.803 -0.372 0.000 0.870 35 Q CB -0.021 28.424 28.738 -0.488 0.000 0.945 35 Q HN 0.198 nan 8.270 nan 0.000 0.461 36 F N 0.172 120.120 119.950 -0.003 0.000 2.429 36 F HA 0.499 5.027 4.527 0.000 0.000 0.348 36 F C 1.213 176.966 175.800 -0.079 0.000 1.109 36 F CA 0.022 58.013 58.000 -0.015 0.000 1.232 36 F CB 0.735 39.755 39.000 0.033 0.000 1.157 36 F HN -0.111 nan 8.300 nan 0.000 0.564 37 G N 1.772 110.619 108.800 0.079 0.000 2.827 37 G HA2 0.617 4.577 3.960 0.001 0.000 0.296 37 G HA3 0.617 4.577 3.960 0.001 0.000 0.296 37 G C -2.328 172.555 174.900 -0.028 0.000 1.362 37 G CA -0.760 44.339 45.100 -0.001 0.000 0.809 37 G HN 0.610 nan 8.290 nan 0.000 0.522 38 L N 0.322 121.525 121.223 -0.034 0.000 2.438 38 L HA 0.776 5.116 4.340 0.001 0.000 0.270 38 L C -0.525 176.328 176.870 -0.029 0.000 0.972 38 L CA -0.641 54.172 54.840 -0.044 0.000 0.831 38 L CB 1.205 43.232 42.059 -0.054 0.000 1.273 38 L HN 0.940 nan 8.230 nan 0.000 0.405 39 A N 2.909 125.714 122.820 -0.025 0.000 2.386 39 A HA 0.761 5.082 4.320 0.001 0.000 0.308 39 A C -0.192 177.384 177.584 -0.013 0.000 1.128 39 A CA -0.306 51.721 52.037 -0.016 0.000 0.789 39 A CB 1.734 20.726 19.000 -0.013 0.000 1.325 39 A HN 0.797 nan 8.150 nan 0.000 0.437 40 S N -0.444 115.252 115.700 -0.008 0.000 2.592 40 S HA 0.171 4.641 4.470 0.001 0.000 0.271 40 S C 1.158 175.756 174.600 -0.003 0.000 1.326 40 S CA 0.053 58.251 58.200 -0.003 0.000 1.024 40 S CB 0.315 63.514 63.200 -0.001 0.000 0.921 40 S HN 0.813 nan 8.310 nan 0.000 0.527 41 C N 2.055 121.354 119.300 -0.000 0.000 2.413 41 C HA -0.084 4.376 4.460 0.001 0.000 0.276 41 C C 3.067 178.056 174.990 -0.001 0.000 1.248 41 C CA 1.104 60.122 59.018 -0.001 0.000 1.742 41 C CB -2.063 25.678 27.740 0.001 0.000 2.017 41 C HN 0.991 nan 8.230 nan 0.000 0.481 42 S N -0.000 115.699 115.700 -0.001 0.000 2.413 42 S HA 0.009 4.480 4.470 0.001 0.000 0.237 42 S C 1.828 176.427 174.600 -0.002 0.000 1.044 42 S CA 1.853 60.052 58.200 -0.002 0.000 1.024 42 S CB -0.505 62.694 63.200 -0.002 0.000 0.829 42 S HN 1.035 nan 8.310 nan 0.000 0.475 43 G N 0.674 109.472 108.800 -0.003 0.000 2.480 43 G HA2 -0.146 3.814 3.960 0.001 0.000 0.193 43 G HA3 -0.146 3.814 3.960 0.001 0.000 0.193 43 G C -0.775 174.122 174.900 -0.004 0.000 1.004 43 G CA -0.231 44.867 45.100 -0.004 0.000 0.696 43 G HN 0.542 nan 8.290 nan 0.000 0.478 44 D N 1.598 121.995 120.400 -0.004 0.000 2.425 44 D HA 0.438 5.078 4.640 0.001 0.000 0.247 44 D C 0.464 176.760 176.300 -0.006 0.000 1.147 44 D CA -0.018 53.980 54.000 -0.004 0.000 0.879 44 D CB 1.130 41.929 40.800 -0.003 0.000 1.179 44 D HN 0.512 nan 8.370 nan 0.000 0.456 45 E N 2.159 122.355 120.200 -0.007 0.000 2.417 45 E HA 0.009 4.360 4.350 0.001 0.000 0.261 45 E C -0.135 176.462 176.600 -0.005 0.000 1.000 45 E CA 0.113 56.508 56.400 -0.009 0.000 0.919 45 E CB 0.387 30.081 29.700 -0.010 0.000 0.955 45 E HN 0.568 nan 8.360 nan 0.000 0.455 46 L N 3.308 124.527 121.223 -0.007 0.000 2.537 46 L HA 0.489 4.829 4.340 0.001 0.000 0.224 46 L C 0.567 177.439 176.870 0.004 0.000 1.065 46 L CA 0.378 55.216 54.840 -0.003 0.000 0.860 46 L CB 0.218 42.271 42.059 -0.009 0.000 1.086 46 L HN 0.644 nan 8.230 nan 0.000 0.482 47 A N -1.222 121.599 122.820 0.002 0.000 2.566 47 A HA 0.677 4.997 4.320 0.001 0.000 0.290 47 A C -1.015 176.567 177.584 -0.004 0.000 1.071 47 A CA -0.337 51.711 52.037 0.019 0.000 0.658 47 A CB 1.333 20.348 19.000 0.025 0.000 1.285 47 A HN -0.162 nan 8.150 nan 0.000 0.427 48 T N -0.120 114.428 114.554 -0.009 0.000 2.907 48 T HA 0.665 5.015 4.350 0.001 0.000 0.292 48 T C 0.532 175.093 174.700 -0.231 0.000 1.043 48 T CA 0.307 62.331 62.100 -0.127 0.000 1.003 48 T CB 1.657 70.410 68.868 -0.191 0.000 1.084 48 T HN 1.461 nan 8.240 nan 0.000 0.483 49 G N 1.068 109.750 108.800 -0.196 0.000 2.599 49 G HA2 0.543 4.503 3.960 0.001 0.000 0.264 49 G HA3 0.543 4.503 3.960 0.001 0.000 0.264 49 G C -0.840 173.811 174.900 -0.415 0.000 1.200 49 G CA -0.142 44.887 45.100 -0.119 0.000 0.896 49 G HN 0.741 nan 8.290 nan 0.000 0.536 50 H N -1.224 117.924 119.070 0.129 0.000 2.960 50 H HA 0.229 4.786 4.556 0.001 0.000 0.323 50 H C -0.419 174.986 175.328 0.129 0.000 1.326 50 H CA -0.728 55.382 56.048 0.103 0.000 1.124 50 H CB 1.317 31.133 29.762 0.089 0.000 1.853 50 H HN 0.272 nan 8.280 nan 0.000 0.536 51 L N 1.374 122.729 121.223 0.220 0.000 2.543 51 L HA 0.080 4.420 4.340 0.001 0.000 0.285 51 L C 0.997 177.992 176.870 0.209 0.000 1.236 51 L CA -0.129 54.820 54.840 0.182 0.000 0.871 51 L CB 0.196 42.288 42.059 0.055 0.000 1.121 51 L HN 0.651 nan 8.230 nan 0.000 0.501 52 A N 3.224 126.171 122.820 0.212 0.000 2.561 52 A HA 0.287 4.608 4.320 0.001 0.000 0.234 52 A C 0.407 177.934 177.584 -0.094 0.000 1.055 52 A CA 0.113 52.260 52.037 0.182 0.000 0.756 52 A CB -0.024 19.093 19.000 0.194 0.000 0.986 52 A HN 0.761 nan 8.150 nan 0.000 0.505 53 S N 1.248 116.754 115.700 -0.322 0.000 2.621 53 S HA 0.834 5.304 4.470 0.001 0.000 0.302 53 S C -0.449 173.459 174.600 -1.153 0.000 1.093 53 S CA -0.714 56.705 58.200 -1.301 0.000 1.017 53 S CB 1.246 63.663 63.200 -1.305 0.000 1.077 53 S HN 0.572 nan 8.310 nan 0.000 0.517 54 I N 1.137 120.725 120.570 -1.636 0.000 2.533 54 I HA 0.341 4.512 4.170 0.001 0.000 0.290 54 I C -0.832 174.903 176.117 -0.636 0.000 1.056 54 I CA -0.604 60.313 61.300 -0.640 0.000 1.057 54 I CB 2.055 40.032 38.000 -0.039 0.000 1.240 54 I HN 0.847 nan 8.210 nan 0.000 0.423 55 H N 2.868 121.929 119.070 -0.015 0.000 2.662 55 H HA 0.320 4.876 4.556 0.001 0.000 0.268 55 H C -0.292 175.020 175.328 -0.028 0.000 1.152 55 H CA -0.196 55.904 56.048 0.087 0.000 1.072 55 H CB 0.685 30.484 29.762 0.062 0.000 1.660 55 H HN 0.617 nan 8.280 nan 0.000 0.584 56 S N -1.495 113.988 115.700 -0.362 0.000 2.611 56 S HA 0.507 4.978 4.470 0.001 0.000 0.270 56 S C 0.982 175.097 174.600 -0.809 0.000 1.131 56 S CA -0.470 57.470 58.200 -0.433 0.000 0.826 56 S CB 0.871 64.040 63.200 -0.051 0.000 1.095 56 S HN 0.080 nan 8.310 nan 0.000 0.461 57 A N 1.150 123.745 122.820 -0.375 0.000 1.903 57 A HA -0.144 4.176 4.320 0.001 0.000 0.219 57 A C 1.798 179.311 177.584 -0.118 0.000 1.191 57 A CA 2.548 54.517 52.037 -0.115 0.000 0.638 57 A CB -1.390 17.674 19.000 0.107 0.000 0.823 57 A HN 0.914 nan 8.150 nan 0.000 0.451 58 E N -0.313 119.862 120.200 -0.043 0.000 2.047 58 E HA -0.070 4.280 4.350 0.001 0.000 0.191 58 E C 2.381 178.928 176.600 -0.089 0.000 0.987 58 E CA 1.250 57.676 56.400 0.044 0.000 0.799 58 E CB -0.405 29.435 29.700 0.233 0.000 0.752 58 E HN 0.509 nan 8.360 nan 0.000 0.449 59 S N 0.477 116.154 115.700 -0.039 0.000 2.365 59 S HA -0.289 4.181 4.470 0.001 0.000 0.221 59 S C 2.014 176.459 174.600 -0.258 0.000 1.037 59 S CA 1.721 59.840 58.200 -0.136 0.000 1.060 59 S CB -0.441 62.749 63.200 -0.017 0.000 0.974 59 S HN 0.259 nan 8.310 nan 0.000 0.427 60 Q N 1.472 121.120 119.800 -0.254 0.000 2.197 60 Q HA -0.146 4.194 4.340 0.001 0.000 0.211 60 Q C 1.828 177.676 176.000 -0.253 0.000 0.993 60 Q CA 2.148 57.838 55.803 -0.187 0.000 0.883 60 Q CB -0.685 27.985 28.738 -0.114 0.000 0.916 60 Q HN 0.501 nan 8.270 nan 0.000 0.418 61 A N -0.666 122.013 122.820 -0.236 0.000 1.929 61 A HA -0.062 4.258 4.320 0.001 0.000 0.216 61 A C 1.948 179.353 177.584 -0.298 0.000 1.176 61 A CA 1.139 53.037 52.037 -0.232 0.000 0.628 61 A CB -0.871 18.052 19.000 -0.129 0.000 0.816 61 A HN 0.613 nan 8.150 nan 0.000 0.444 62 F N 0.676 120.313 119.950 -0.522 0.000 2.060 62 F HA -0.092 4.436 4.527 0.001 0.000 0.295 62 F C 1.867 177.383 175.800 -0.473 0.000 1.120 62 F CA 1.721 59.347 58.000 -0.622 0.000 1.205 62 F CB -0.318 37.913 39.000 -1.282 0.000 0.986 62 F HN 0.108 nan 8.300 nan 0.000 0.470 63 L N 0.069 120.805 121.223 -0.810 0.000 2.079 63 L HA -0.245 4.095 4.340 0.001 0.000 0.210 63 L C 2.378 178.901 176.870 -0.578 0.000 1.081 63 L CA 1.787 56.153 54.840 -0.789 0.000 0.752 63 L CB -1.284 40.463 42.059 -0.521 0.000 0.896 63 L HN 0.280 nan 8.230 nan 0.000 0.433 64 T N -0.886 113.395 114.554 -0.455 0.000 2.708 64 T HA -0.249 4.102 4.350 0.001 0.000 0.266 64 T C 1.817 176.294 174.700 -0.373 0.000 1.037 64 T CA 1.523 63.398 62.100 -0.376 0.000 1.146 64 T CB -0.126 68.516 68.868 -0.378 0.000 0.865 64 T HN 0.356 nan 8.240 nan 0.000 0.435 65 E N 0.412 120.369 120.200 -0.405 0.000 2.110 65 E HA -0.089 4.261 4.350 0.001 0.000 0.193 65 E C 2.228 178.599 176.600 -0.383 0.000 0.988 65 E CA 0.607 56.803 56.400 -0.339 0.000 0.804 65 E CB -0.212 29.324 29.700 -0.274 0.000 0.745 65 E HN 0.357 nan 8.360 nan 0.000 0.458 66 L N 0.347 121.209 121.223 -0.603 0.000 2.013 66 L HA -0.244 4.096 4.340 0.001 0.000 0.212 66 L C 2.335 179.003 176.870 -0.337 0.000 1.073 66 L CA 1.426 55.956 54.840 -0.516 0.000 0.753 66 L CB -0.256 41.398 42.059 -0.675 0.000 0.890 66 L HN 0.145 nan 8.230 nan 0.000 0.432 67 V N -0.442 119.274 119.914 -0.330 0.000 2.283 67 V HA -0.260 3.860 4.120 0.001 0.000 0.243 67 V C 2.429 178.407 176.094 -0.194 0.000 1.039 67 V CA 1.644 63.794 62.300 -0.250 0.000 1.016 67 V CB -0.450 31.229 31.823 -0.239 0.000 0.650 67 V HN 0.394 nan 8.190 nan 0.000 0.449 68 K N 0.328 120.611 120.400 -0.194 0.000 2.074 68 K HA -0.228 4.092 4.320 0.001 0.000 0.209 68 K C 2.225 178.755 176.600 -0.117 0.000 1.048 68 K CA 2.195 58.395 56.287 -0.145 0.000 0.926 68 K CB -0.422 31.990 32.500 -0.147 0.000 0.713 68 K HN 0.741 nan 8.250 nan 0.000 0.444 69 T N -2.526 111.949 114.554 -0.132 0.000 2.937 69 T HA 0.023 4.373 4.350 0.001 0.000 0.260 69 T C 2.088 176.742 174.700 -0.077 0.000 1.051 69 T CA 1.047 63.091 62.100 -0.095 0.000 1.141 69 T CB -0.032 68.782 68.868 -0.090 0.000 0.879 69 T HN -0.074 nan 8.240 nan 0.000 0.459 70 S N 1.286 116.927 115.700 -0.098 0.000 2.419 70 S HA 0.179 4.649 4.470 0.001 0.000 0.235 70 S C 1.028 175.618 174.600 -0.016 0.000 1.019 70 S CA 0.790 58.953 58.200 -0.061 0.000 0.982 70 S CB -0.347 62.787 63.200 -0.110 0.000 0.789 70 S HN 0.523 nan 8.310 nan 0.000 0.490 71 L N 0.694 121.890 121.223 -0.045 0.000 3.059 71 L HA 0.253 4.593 4.340 0.001 0.000 0.298 71 L C -2.230 174.629 176.870 -0.018 0.000 1.304 71 L CA -0.970 53.860 54.840 -0.016 0.000 0.855 71 L CB 0.917 42.947 42.059 -0.048 0.000 1.266 71 L HN 0.015 nan 8.230 nan 0.000 0.572 72 P HA -0.088 nan 4.420 nan 0.000 0.223 72 P C 0.780 178.076 177.300 -0.006 0.000 1.151 72 P CA 0.971 64.058 63.100 -0.021 0.000 0.787 72 P CB 0.340 32.027 31.700 -0.022 0.000 0.788 73 D N -1.105 119.299 120.400 0.006 0.000 2.347 73 D HA 0.044 4.684 4.640 0.001 0.000 0.215 73 D C 1.567 177.881 176.300 0.023 0.000 0.976 73 D CA 0.592 54.601 54.000 0.015 0.000 0.884 73 D CB -0.125 40.687 40.800 0.019 0.000 0.915 73 D HN 0.221 nan 8.370 nan 0.000 0.526 74 L N 0.076 121.313 121.223 0.023 0.000 2.616 74 L HA 0.123 4.463 4.340 0.001 0.000 0.229 74 L C 0.193 177.081 176.870 0.029 0.000 1.110 74 L CA -0.158 54.703 54.840 0.036 0.000 0.884 74 L CB 0.708 42.794 42.059 0.044 0.000 1.115 74 L HN -0.124 nan 8.230 nan 0.000 0.481 75 I N 2.076 122.652 120.570 0.011 0.000 2.483 75 I HA -0.000 4.170 4.170 0.001 0.000 0.291 75 I C 1.123 177.252 176.117 0.021 0.000 1.112 75 I CA 0.524 61.826 61.300 0.003 0.000 1.350 75 I CB 0.154 38.144 38.000 -0.017 0.000 1.419 75 I HN 0.130 nan 8.210 nan 0.000 0.523 76 T N 1.890 116.468 114.554 0.040 0.000 2.881 76 T HA 0.451 4.801 4.350 0.001 0.000 0.278 76 T C 1.296 176.028 174.700 0.055 0.000 0.982 76 T CA -0.280 61.853 62.100 0.055 0.000 0.989 76 T CB 1.600 70.518 68.868 0.084 0.000 1.058 76 T HN 0.643 nan 8.240 nan 0.000 0.529 77 G N -0.696 108.139 108.800 0.060 0.000 2.776 77 G HA2 0.356 4.317 3.960 0.001 0.000 0.209 77 G HA3 0.356 4.317 3.960 0.001 0.000 0.209 77 G C 0.752 175.714 174.900 0.103 0.000 1.145 77 G CA 0.214 45.353 45.100 0.066 0.000 0.791 77 G HN 1.008 nan 8.290 nan 0.000 0.530 78 G N -0.308 108.574 108.800 0.138 0.000 3.411 78 G HA2 0.329 4.289 3.960 0.001 0.000 0.186 78 G HA3 0.329 4.289 3.960 0.001 0.000 0.186 78 G C 0.749 175.792 174.900 0.239 0.000 1.766 78 G CA -0.119 45.128 45.100 0.244 0.000 0.971 78 G HN 0.250 nan 8.290 nan 0.000 0.590 79 W N 0.697 122.066 121.300 0.115 0.000 2.699 79 W HA 0.592 5.252 4.660 0.001 0.000 0.267 79 W C 1.712 178.260 176.519 0.048 0.000 1.182 79 W CA 0.259 57.671 57.345 0.112 0.000 1.453 79 W CB -0.541 28.988 29.460 0.115 0.000 1.054 79 W HN 0.406 nan 8.180 nan 0.000 0.595 80 A N 3.794 126.780 122.820 0.277 0.000 2.531 80 A HA 0.219 4.539 4.320 0.001 0.000 0.236 80 A C -2.155 175.479 177.584 0.084 0.000 1.062 80 A CA -0.606 51.523 52.037 0.154 0.000 0.760 80 A CB -0.698 18.395 19.000 0.155 0.000 0.995 80 A HN -0.087 nan 8.150 nan 0.000 0.501 81 P HA 0.278 nan 4.420 nan 0.000 0.288 81 P C -1.161 176.095 177.300 -0.073 0.000 1.267 81 P CA -0.348 62.757 63.100 0.008 0.000 0.815 81 P CB 0.959 32.649 31.700 -0.016 0.000 0.989 82 Q N 0.989 120.675 119.800 -0.190 0.000 2.314 82 Q HA 0.460 4.800 4.340 0.001 0.000 0.259 82 Q C -0.669 174.973 176.000 -0.597 0.000 0.951 82 Q CA -0.802 54.718 55.803 -0.471 0.000 0.909 82 Q CB 1.507 29.732 28.738 -0.856 0.000 1.236 82 Q HN 0.232 nan 8.270 nan 0.000 0.444 83 V N 3.275 122.966 119.914 -0.371 0.000 2.417 83 V HA 0.236 4.357 4.120 0.001 0.000 0.291 83 V C -0.625 175.391 176.094 -0.129 0.000 1.024 83 V CA -0.956 61.203 62.300 -0.236 0.000 0.861 83 V CB 0.550 32.281 31.823 -0.153 0.000 0.985 83 V HN 0.648 nan 8.190 nan 0.000 0.436 84 Y N 5.166 125.487 120.300 0.034 0.000 2.597 84 Y HA 0.319 4.869 4.550 0.001 0.000 0.336 84 Y C 0.718 176.670 175.900 0.087 0.000 1.216 84 Y CA -0.022 58.148 58.100 0.118 0.000 1.463 84 Y CB 0.420 39.018 38.460 0.229 0.000 1.303 84 Y HN 0.589 nan 8.280 nan 0.000 0.576 85 I N -1.345 119.400 120.570 0.293 0.000 3.436 85 I HA 0.709 4.880 4.170 0.001 0.000 0.300 85 I C 0.994 177.294 176.117 0.305 0.000 1.131 85 I CA -1.256 60.153 61.300 0.182 0.000 1.001 85 I CB 1.765 39.767 38.000 0.003 0.000 1.305 85 I HN 0.543 nan 8.210 nan 0.000 0.494 86 G N 1.499 110.519 108.800 0.366 0.000 3.379 86 G HA2 0.206 4.167 3.960 0.001 0.000 0.253 86 G HA3 0.206 4.167 3.960 0.001 0.000 0.253 86 G C 0.229 175.459 174.900 0.550 0.000 1.262 86 G CA -0.167 45.208 45.100 0.459 0.000 0.959 86 G HN 0.483 nan 8.290 nan 0.000 0.524 87 M N 1.147 120.904 119.600 0.262 0.000 2.188 87 M HA 0.458 4.938 4.480 0.001 0.000 0.354 87 M C -0.312 175.901 176.300 -0.145 0.000 1.342 87 M CA -0.403 54.729 55.300 -0.279 0.000 1.117 87 M CB 0.353 32.565 32.600 -0.647 0.000 1.670 87 M HN -0.073 nan 8.290 nan 0.000 0.466 88 K N 3.657 123.951 120.400 -0.177 0.000 2.270 88 K HA 0.729 5.049 4.320 0.001 0.000 0.255 88 K C -1.501 175.023 176.600 -0.126 0.000 0.936 88 K CA -0.892 55.274 56.287 -0.201 0.000 0.809 88 K CB 2.198 34.606 32.500 -0.154 0.000 1.131 88 K HN 0.499 nan 8.250 nan 0.000 0.427 89 V N 2.662 122.504 119.914 -0.120 0.000 2.376 89 V HA 0.345 4.465 4.120 0.001 0.000 0.287 89 V C 0.569 176.601 176.094 -0.103 0.000 1.015 89 V CA -0.599 61.648 62.300 -0.089 0.000 0.834 89 V CB 1.212 32.979 31.823 -0.094 0.000 1.001 89 V HN 1.017 nan 8.190 nan 0.000 0.428 90 G N 3.294 112.046 108.800 -0.081 0.000 2.873 90 G HA2 0.225 4.185 3.960 0.001 0.000 0.170 90 G HA3 0.225 4.185 3.960 0.001 0.000 0.170 90 G C 1.196 176.056 174.900 -0.066 0.000 1.608 90 G CA 0.650 45.710 45.100 -0.066 0.000 1.084 90 G HN 0.607 nan 8.290 nan 0.000 0.563 91 S N -0.732 114.938 115.700 -0.050 0.000 2.325 91 S HA -0.020 4.451 4.470 0.001 0.000 0.213 91 S C 1.688 176.255 174.600 -0.055 0.000 1.031 91 S CA 1.281 59.453 58.200 -0.047 0.000 0.984 91 S CB -0.789 62.392 63.200 -0.033 0.000 0.939 91 S HN 0.747 nan 8.310 nan 0.000 0.438 92 T N 1.957 116.481 114.554 -0.050 0.000 2.903 92 T HA 0.061 4.411 4.350 0.001 0.000 0.314 92 T C 0.903 175.555 174.700 -0.080 0.000 1.078 92 T CA -0.277 61.788 62.100 -0.058 0.000 1.114 92 T CB 0.091 68.932 68.868 -0.044 0.000 0.987 92 T HN 0.104 nan 8.240 nan 0.000 0.548 93 N N 1.449 120.087 118.700 -0.104 0.000 2.573 93 N HA -0.047 4.693 4.740 0.001 0.000 0.187 93 N C 1.682 177.116 175.510 -0.127 0.000 1.107 93 N CA 1.073 54.034 53.050 -0.148 0.000 0.918 93 N CB -0.148 38.226 38.487 -0.189 0.000 0.966 93 N HN 0.713 nan 8.380 nan 0.000 0.448 94 S N -1.110 114.541 115.700 -0.081 0.000 2.556 94 S HA 0.118 4.588 4.470 0.001 0.000 0.216 94 S C 0.039 174.622 174.600 -0.029 0.000 0.970 94 S CA -0.375 57.795 58.200 -0.050 0.000 0.912 94 S CB 0.222 63.400 63.200 -0.036 0.000 0.790 94 S HN 0.014 nan 8.310 nan 0.000 0.504 95 D N 3.146 123.522 120.400 -0.040 0.000 2.619 95 D HA 0.175 4.815 4.640 0.001 0.000 0.224 95 D C -0.365 175.913 176.300 -0.037 0.000 1.133 95 D CA 0.161 54.143 54.000 -0.030 0.000 1.017 95 D CB 0.169 40.950 40.800 -0.032 0.000 1.077 95 D HN 0.558 nan 8.370 nan 0.000 0.503 96 Q N 0.825 120.609 119.800 -0.026 0.000 2.290 96 Q HA 0.386 4.726 4.340 0.001 0.000 0.259 96 Q C 0.298 176.239 176.000 -0.099 0.000 0.941 96 Q CA -0.435 55.335 55.803 -0.055 0.000 0.912 96 Q CB 1.743 30.485 28.738 0.006 0.000 1.244 96 Q HN 0.272 nan 8.270 nan 0.000 0.441 97 T N -1.688 112.784 114.554 -0.136 0.000 2.916 97 T HA 0.612 4.962 4.350 0.001 0.000 0.292 97 T C -0.891 173.706 174.700 -0.173 0.000 1.055 97 T CA -0.817 61.227 62.100 -0.094 0.000 1.009 97 T CB 1.036 69.908 68.868 0.007 0.000 1.118 97 T HN 0.502 nan 8.240 nan 0.000 0.497 98 W N 0.619 121.960 121.300 0.068 0.000 2.436 98 W HA 0.421 5.081 4.660 0.001 0.000 0.347 98 W C 1.751 178.291 176.519 0.036 0.000 1.136 98 W CA -0.533 56.842 57.345 0.051 0.000 1.286 98 W CB 1.537 31.034 29.460 0.062 0.000 1.253 98 W HN 0.954 nan 8.180 nan 0.000 0.617 99 T N -3.096 111.665 114.554 0.346 0.000 3.023 99 T HA -0.178 4.172 4.350 0.001 0.000 0.266 99 T C 1.021 175.647 174.700 -0.125 0.000 1.093 99 T CA 1.318 63.515 62.100 0.162 0.000 1.129 99 T CB -0.225 68.770 68.868 0.213 0.000 0.899 99 T HN 0.504 nan 8.240 nan 0.000 0.491 100 D N 1.413 121.694 120.400 -0.199 0.000 2.363 100 D HA 0.162 4.802 4.640 0.001 0.000 0.220 100 D C 1.763 177.939 176.300 -0.206 0.000 0.994 100 D CA 0.729 54.389 54.000 -0.565 0.000 0.890 100 D CB -0.857 39.798 40.800 -0.242 0.000 0.906 100 D HN 0.587 nan 8.370 nan 0.000 0.530 101 G N 0.216 109.013 108.800 -0.005 0.000 2.199 101 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 101 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 101 G C 0.511 175.494 174.900 0.138 0.000 0.982 101 G CA 0.605 45.746 45.100 0.069 0.000 0.632 101 G HN 0.858 nan 8.290 nan 0.000 0.529 102 S N 0.125 115.931 115.700 0.175 0.000 2.587 102 S HA 0.596 5.066 4.470 0.001 0.000 0.260 102 S C 0.639 175.477 174.600 0.397 0.000 1.353 102 S CA 0.679 58.999 58.200 0.200 0.000 0.995 102 S CB 1.366 64.649 63.200 0.138 0.000 0.912 102 S HN 1.886 nan 8.310 nan 0.000 0.568 103 S N -0.138 115.771 115.700 0.348 0.000 2.565 103 S HA 0.460 4.930 4.470 0.001 0.000 0.290 103 S C -0.240 174.720 174.600 0.600 0.000 1.150 103 S CA -1.037 57.399 58.200 0.394 0.000 1.058 103 S CB 1.045 64.375 63.200 0.217 0.000 1.032 103 S HN 0.728 nan 8.310 nan 0.000 0.510 104 V N 3.377 123.573 119.914 0.471 0.000 2.180 104 V HA 0.072 4.192 4.120 0.001 0.000 0.238 104 V C 0.431 176.778 176.094 0.420 0.000 1.337 104 V CA 0.016 62.599 62.300 0.470 0.000 1.338 104 V CB -1.543 30.365 31.823 0.142 0.000 1.431 104 V HN 0.982 nan 8.190 nan 0.000 0.498 105 D N 1.313 122.027 120.400 0.523 0.000 2.368 105 D HA 0.040 4.681 4.640 0.001 0.000 0.218 105 D C -0.066 176.486 176.300 0.421 0.000 1.112 105 D CA -0.169 54.061 54.000 0.383 0.000 0.834 105 D CB 0.111 41.104 40.800 0.323 0.000 0.953 105 D HN 0.517 nan 8.370 nan 0.000 0.505 106 Y N 0.705 121.218 120.300 0.356 0.000 2.396 106 Y HA 0.304 4.854 4.550 0.001 0.000 0.332 106 Y C -1.682 174.384 175.900 0.277 0.000 1.034 106 Y CA -1.182 57.087 58.100 0.283 0.000 1.057 106 Y CB 1.792 40.437 38.460 0.307 0.000 1.220 106 Y HN -0.222 nan 8.280 nan 0.000 0.440 107 D N 4.104 124.092 120.400 -0.687 0.000 2.373 107 D HA 0.320 4.960 4.640 0.001 0.000 0.227 107 D C 0.028 175.519 176.300 -1.348 0.000 1.091 107 D CA -0.105 53.525 54.000 -0.616 0.000 0.840 107 D CB 1.537 42.182 40.800 -0.258 0.000 1.060 107 D HN 0.919 nan 8.370 nan 0.000 0.502 108 G N 3.319 111.036 108.800 -1.806 0.000 3.863 108 G HA2 0.095 4.056 3.960 0.001 0.000 0.290 108 G HA3 0.095 4.056 3.960 0.001 0.000 0.290 108 G C -0.088 173.956 174.900 -1.427 0.000 1.018 108 G CA -0.574 43.510 45.100 -1.692 0.000 0.824 108 G HN 0.382 nan 8.290 nan 0.000 0.507 109 W N 0.566 121.427 121.300 -0.732 0.000 2.158 109 W HA 0.406 5.066 4.660 0.001 0.000 0.339 109 W C 0.615 177.004 176.519 -0.217 0.000 1.294 109 W CA -0.709 56.507 57.345 -0.215 0.000 1.231 109 W CB 0.800 30.233 29.460 -0.046 0.000 1.143 109 W HN -0.191 nan 8.180 nan 0.000 0.571 110 V N 2.905 122.973 119.914 0.256 0.000 2.763 110 V HA -0.103 4.018 4.120 0.001 0.000 0.306 110 V C 0.859 177.013 176.094 0.099 0.000 1.059 110 V CA -0.415 61.944 62.300 0.097 0.000 1.138 110 V CB 0.712 32.627 31.823 0.152 0.000 0.940 110 V HN 0.590 nan 8.190 nan 0.000 0.489 111 S N 3.691 119.374 115.700 -0.028 0.000 3.480 111 S HA 0.162 4.633 4.470 0.001 0.000 0.411 111 S C 1.335 175.989 174.600 0.090 0.000 1.164 111 S CA 1.057 59.256 58.200 -0.002 0.000 1.084 111 S CB -0.926 62.251 63.200 -0.039 0.000 0.759 111 S HN 1.922 nan 8.310 nan 0.000 0.515 112 G N 4.008 112.836 108.800 0.048 0.000 2.232 112 G HA2 -0.154 3.807 3.960 0.001 0.000 0.226 112 G HA3 -0.154 3.807 3.960 0.001 0.000 0.226 112 G C -0.233 174.672 174.900 0.008 0.000 0.996 112 G CA 0.072 45.201 45.100 0.048 0.000 0.626 112 G HN 0.663 nan 8.290 nan 0.000 0.509 113 E N 1.647 121.865 120.200 0.029 0.000 2.214 113 E HA 0.505 4.856 4.350 0.001 0.000 0.274 113 E C -2.412 173.842 176.600 -0.576 0.000 0.977 113 E CA -1.768 54.590 56.400 -0.071 0.000 0.827 113 E CB 2.266 32.154 29.700 0.314 0.000 1.130 113 E HN 0.239 nan 8.360 nan 0.000 0.394 114 P HA 0.172 nan 4.420 nan 0.000 0.276 114 P C 0.005 177.089 177.300 -0.360 0.000 1.261 114 P CA -0.171 62.512 63.100 -0.694 0.000 0.800 114 P CB 0.627 31.796 31.700 -0.886 0.000 1.066 115 N N -1.822 116.734 118.700 -0.242 0.000 1.856 115 N HA 0.000 4.741 4.740 0.001 0.000 0.223 115 N C -0.565 174.853 175.510 -0.155 0.000 1.438 115 N CA -0.098 52.853 53.050 -0.163 0.000 0.693 115 N CB -1.240 37.185 38.487 -0.104 0.000 1.051 115 N HN 0.184 nan 8.380 nan 0.000 0.563 116 N N -0.023 118.550 118.700 -0.212 0.000 2.282 116 N HA 0.338 5.078 4.740 0.001 0.000 0.240 116 N C 0.348 175.669 175.510 -0.315 0.000 1.182 116 N CA -0.168 52.706 53.050 -0.293 0.000 0.874 116 N CB 1.212 39.397 38.487 -0.504 0.000 1.126 116 N HN 0.356 nan 8.380 nan 0.000 0.516 117 G N 1.387 110.058 108.800 -0.215 0.000 2.651 117 G HA2 0.254 4.214 3.960 0.001 0.000 0.260 117 G HA3 0.254 4.214 3.960 0.001 0.000 0.260 117 G C -1.905 172.925 174.900 -0.116 0.000 1.216 117 G CA -0.674 44.324 45.100 -0.171 0.000 0.913 117 G HN -0.011 nan 8.290 nan 0.000 0.535 118 P HA 0.121 nan 4.420 nan 0.000 0.272 118 P C -0.447 176.796 177.300 -0.096 0.000 1.230 118 P CA -0.308 62.742 63.100 -0.084 0.000 0.788 118 P CB 0.527 32.195 31.700 -0.052 0.000 0.949 119 N N -1.805 116.833 118.700 -0.102 0.000 2.754 119 N HA -0.119 4.621 4.740 0.001 0.000 0.248 119 N C 0.163 175.583 175.510 -0.150 0.000 1.093 119 N CA 1.106 54.090 53.050 -0.111 0.000 0.699 119 N CB -2.155 36.293 38.487 -0.066 0.000 1.016 119 N HN 0.663 nan 8.380 nan 0.000 0.552 120 S N -0.440 115.150 115.700 -0.183 0.000 2.686 120 S HA 0.741 5.211 4.470 0.001 0.000 0.270 120 S C 0.412 174.898 174.600 -0.190 0.000 1.194 120 S CA -0.624 57.457 58.200 -0.199 0.000 0.990 120 S CB 2.191 65.254 63.200 -0.228 0.000 1.029 120 S HN 0.207 nan 8.310 nan 0.000 0.560 121 R N -0.658 119.779 120.500 -0.106 0.000 2.698 121 R HA 0.592 4.933 4.340 0.001 0.000 0.275 121 R C -0.110 176.286 176.300 0.159 0.000 1.001 121 R CA -0.487 55.519 56.100 -0.156 0.000 0.896 121 R CB 1.427 31.457 30.300 -0.450 0.000 1.218 121 R HN 0.912 nan 8.270 nan 0.000 0.462 122 G N -0.077 108.811 108.800 0.148 0.000 2.425 122 G HA2 0.656 4.617 3.960 0.001 0.000 0.302 122 G HA3 0.656 4.617 3.960 0.001 0.000 0.302 122 G C -1.035 173.955 174.900 0.150 0.000 1.159 122 G CA -0.274 44.894 45.100 0.113 0.000 0.865 122 G HN 0.612 nan 8.290 nan 0.000 0.515 123 A N 1.029 123.894 122.820 0.075 0.000 2.520 123 A HA 0.633 4.953 4.320 0.001 0.000 0.298 123 A C -0.346 177.246 177.584 0.014 0.000 1.051 123 A CA -0.682 51.348 52.037 -0.011 0.000 0.690 123 A CB 1.056 19.934 19.000 -0.204 0.000 1.281 123 A HN 0.687 nan 8.150 nan 0.000 0.402 124 I N 1.688 122.245 120.570 -0.021 0.000 2.668 124 I HA 0.229 4.399 4.170 0.001 0.000 0.285 124 I C 0.902 177.014 176.117 -0.008 0.000 1.168 124 I CA 0.587 61.918 61.300 0.052 0.000 1.424 124 I CB 1.207 39.184 38.000 -0.039 0.000 1.377 124 I HN 0.713 nan 8.210 nan 0.000 0.560 125 A N 5.938 128.792 122.820 0.056 0.000 2.394 125 A HA 0.625 4.946 4.320 0.001 0.000 0.333 125 A C 0.775 178.337 177.584 -0.037 0.000 1.397 125 A CA -0.413 51.658 52.037 0.057 0.000 0.884 125 A CB 0.837 19.987 19.000 0.250 0.000 1.147 125 A HN 0.883 nan 8.150 nan 0.000 0.505 126 A N 2.362 125.143 122.820 -0.064 0.000 2.206 126 A HA 0.417 4.737 4.320 0.001 0.000 0.211 126 A C 1.392 178.928 177.584 -0.080 0.000 1.158 126 A CA 0.733 52.707 52.037 -0.104 0.000 0.761 126 A CB -0.527 18.404 19.000 -0.116 0.000 0.801 126 A HN 1.264 nan 8.150 nan 0.000 0.473 127 G N -0.380 108.402 108.800 -0.031 0.000 2.647 127 G HA2 0.165 4.126 3.960 0.001 0.000 0.234 127 G HA3 0.165 4.126 3.960 0.001 0.000 0.234 127 G C 0.138 175.006 174.900 -0.052 0.000 1.252 127 G CA 0.046 45.144 45.100 -0.004 0.000 0.846 127 G HN 0.319 nan 8.290 nan 0.000 0.589 128 D N -0.121 120.271 120.400 -0.014 0.000 2.350 128 D HA -0.121 4.519 4.640 0.001 0.000 0.216 128 D C 1.460 177.735 176.300 -0.043 0.000 0.968 128 D CA 0.937 54.919 54.000 -0.030 0.000 0.894 128 D CB 0.136 40.938 40.800 0.003 0.000 0.909 128 D HN 0.527 nan 8.370 nan 0.000 0.520 129 Y N 2.059 122.247 120.300 -0.188 0.000 2.201 129 Y HA -0.149 4.401 4.550 0.001 0.000 0.292 129 Y C 2.389 178.065 175.900 -0.373 0.000 1.119 129 Y CA 1.643 59.591 58.100 -0.253 0.000 1.127 129 Y CB -0.189 38.100 38.460 -0.285 0.000 1.019 129 Y HN -0.083 nan 8.280 nan 0.000 0.514 130 S N 1.166 116.491 115.700 -0.625 0.000 2.527 130 S HA -0.024 4.446 4.470 0.001 0.000 0.222 130 S C 0.934 175.368 174.600 -0.277 0.000 0.985 130 S CA 0.329 58.126 58.200 -0.670 0.000 0.921 130 S CB -0.513 62.204 63.200 -0.805 0.000 0.772 130 S HN 0.571 nan 8.310 nan 0.000 0.529 131 R N 0.545 120.900 120.500 -0.241 0.000 3.627 131 R HA -0.215 4.125 4.340 0.001 0.000 0.281 131 R C 1.056 177.146 176.300 -0.350 0.000 1.140 131 R CA 0.603 56.586 56.100 -0.194 0.000 0.761 131 R CB -2.916 27.322 30.300 -0.102 0.000 1.181 131 R HN 1.136 nan 8.270 nan 0.000 0.472 132 G N -0.761 107.843 108.800 -0.328 0.000 2.313 132 G HA2 -0.314 3.646 3.960 0.001 0.000 0.215 132 G HA3 -0.314 3.646 3.960 0.001 0.000 0.215 132 G C 0.354 175.034 174.900 -0.367 0.000 1.023 132 G CA 0.065 44.915 45.100 -0.417 0.000 0.626 132 G HN 0.285 nan 8.290 nan 0.000 0.503 133 F N 0.926 120.807 119.950 -0.115 0.000 2.480 133 F HA 0.527 5.054 4.527 0.001 0.000 0.319 133 F C 1.169 176.999 175.800 0.049 0.000 1.230 133 F CA -0.362 57.538 58.000 -0.167 0.000 1.285 133 F CB 0.297 39.142 39.000 -0.257 0.000 1.208 133 F HN 0.089 nan 8.300 nan 0.000 0.579 134 W N 0.394 121.805 121.300 0.185 0.000 2.283 134 W HA 0.652 5.312 4.660 0.001 0.000 0.341 134 W C -0.297 176.450 176.519 0.380 0.000 1.206 134 W CA -1.736 55.657 57.345 0.079 0.000 1.294 134 W CB 0.028 29.258 29.460 -0.384 0.000 1.154 134 W HN 0.452 nan 8.180 nan 0.000 0.613 135 A N 1.963 125.164 122.820 0.634 0.000 2.435 135 A HA 0.563 4.884 4.320 0.001 0.000 0.304 135 A C -0.950 176.972 177.584 0.564 0.000 1.064 135 A CA -0.676 51.750 52.037 0.650 0.000 0.727 135 A CB 1.356 20.703 19.000 0.578 0.000 1.284 135 A HN 0.554 nan 8.150 nan 0.000 0.415 136 D N 0.775 121.454 120.400 0.465 0.000 2.192 136 D HA 0.543 5.184 4.640 0.001 0.000 0.246 136 D C 0.083 176.453 176.300 0.117 0.000 1.042 136 D CA -0.234 53.951 54.000 0.308 0.000 0.847 136 D CB 1.528 42.420 40.800 0.153 0.000 1.186 136 D HN 0.950 nan 8.370 nan 0.000 0.461 137 V N -0.831 119.157 119.914 0.124 0.000 3.105 137 V HA 0.622 4.742 4.120 0.001 0.000 0.311 137 V C -1.233 174.919 176.094 0.097 0.000 1.287 137 V CA -1.090 61.307 62.300 0.161 0.000 1.066 137 V CB 1.047 33.087 31.823 0.362 0.000 1.105 137 V HN 0.469 nan 8.190 nan 0.000 0.462 138 Y N 0.871 121.282 120.300 0.185 0.000 2.310 138 Y HA 0.490 5.041 4.550 0.001 0.000 0.326 138 Y C 2.059 178.068 175.900 0.181 0.000 1.151 138 Y CA 0.567 58.743 58.100 0.127 0.000 1.195 138 Y CB 1.883 40.389 38.460 0.077 0.000 1.210 138 Y HN 0.885 nan 8.280 nan 0.000 0.483 139 S N 1.059 116.908 115.700 0.248 0.000 2.400 139 S HA -0.235 4.235 4.470 0.001 0.000 0.232 139 S C 1.299 176.055 174.600 0.260 0.000 1.025 139 S CA 1.747 60.062 58.200 0.191 0.000 0.993 139 S CB -0.393 62.841 63.200 0.058 0.000 0.808 139 S HN 0.870 nan 8.310 nan 0.000 0.478 140 N N 1.219 120.051 118.700 0.220 0.000 2.398 140 N HA 0.045 4.785 4.740 0.001 0.000 0.188 140 N C -0.143 175.436 175.510 0.114 0.000 1.122 140 N CA -0.106 53.035 53.050 0.151 0.000 0.866 140 N CB -1.224 37.316 38.487 0.089 0.000 0.970 140 N HN 0.514 nan 8.380 nan 0.000 0.462 141 N N 0.706 119.490 118.700 0.140 0.000 2.345 141 N HA -0.025 4.715 4.740 0.001 0.000 0.243 141 N C -0.924 174.488 175.510 -0.163 0.000 1.246 141 N CA 0.349 53.345 53.050 -0.089 0.000 0.863 141 N CB 0.184 38.627 38.487 -0.073 0.000 1.096 141 N HN 0.206 nan 8.380 nan 0.000 0.446 142 N N 1.576 120.014 118.700 -0.436 0.000 2.511 142 N HA 0.386 5.127 4.740 0.001 0.000 0.249 142 N C -1.509 173.759 175.510 -0.404 0.000 0.971 142 N CA -0.226 52.706 53.050 -0.197 0.000 0.938 142 N CB 0.647 39.116 38.487 -0.031 0.000 1.131 142 N HN 0.308 nan 8.380 nan 0.000 0.505 143 F N 0.043 119.998 119.950 0.009 0.000 2.640 143 F HA 0.485 5.012 4.527 0.001 0.000 0.324 143 F C 0.655 176.350 175.800 -0.175 0.000 1.077 143 F CA -1.214 56.614 58.000 -0.286 0.000 0.965 143 F CB 1.377 40.089 39.000 -0.481 0.000 1.351 143 F HN -0.062 nan 8.300 nan 0.000 0.487 144 K N 0.714 121.041 120.400 -0.121 0.000 2.336 144 K HA 0.208 4.528 4.320 0.001 0.000 0.262 144 K C -1.467 175.303 176.600 0.284 0.000 0.992 144 K CA 0.067 56.385 56.287 0.050 0.000 0.927 144 K CB 0.417 32.818 32.500 -0.165 0.000 0.956 144 K HN 0.523 nan 8.250 nan 0.000 0.495 145 Y N -1.739 118.625 120.300 0.108 0.000 2.609 145 Y HA 0.617 5.168 4.550 0.001 0.000 0.342 145 Y C -0.788 175.196 175.900 0.140 0.000 1.058 145 Y CA -1.535 56.660 58.100 0.158 0.000 1.055 145 Y CB 0.758 39.337 38.460 0.199 0.000 1.292 145 Y HN 0.275 nan 8.280 nan 0.000 0.476 146 I N 2.348 123.039 120.570 0.202 0.000 2.378 146 I HA 0.471 4.642 4.170 0.001 0.000 0.291 146 I C -0.780 175.509 176.117 0.286 0.000 0.992 146 I CA -0.592 60.794 61.300 0.144 0.000 1.154 146 I CB 1.298 39.332 38.000 0.057 0.000 1.315 146 I HN 0.655 nan 8.210 nan 0.000 0.448 147 c N 4.442 123.245 118.600 0.339 0.000 2.358 147 c HA 0.534 5.104 4.570 0.001 0.000 0.354 147 c C -0.019 174.365 174.090 0.490 0.000 1.183 147 c CA -0.541 56.024 56.329 0.395 0.000 2.150 147 c CB 1.290 44.046 42.510 0.409 0.000 2.361 147 c HN 0.760 nan 8.230 nan 0.000 0.535 148 Q N 1.562 121.596 119.800 0.389 0.000 2.365 148 Q HA 0.742 5.082 4.340 0.001 0.000 0.269 148 Q C -1.435 174.624 176.000 0.099 0.000 1.061 148 Q CA -0.598 55.334 55.803 0.215 0.000 0.816 148 Q CB 1.067 29.864 28.738 0.098 0.000 1.325 148 Q HN 0.649 nan 8.270 nan 0.000 0.446 149 L N 2.463 123.613 121.223 -0.122 0.000 2.464 149 L HA 0.342 4.682 4.340 0.001 0.000 0.264 149 L C -1.950 174.835 176.870 -0.141 0.000 1.199 149 L CA -2.098 52.584 54.840 -0.263 0.000 0.818 149 L CB 0.244 41.980 42.059 -0.537 0.000 1.102 149 L HN 0.547 nan 8.230 nan 0.000 0.473 150 P HA -0.111 nan 4.420 nan 0.000 0.261 150 P C -0.751 176.510 177.300 -0.065 0.000 1.173 150 P CA -0.106 62.976 63.100 -0.030 0.000 0.760 150 P CB 0.225 31.904 31.700 -0.034 0.000 0.783 151 C N 5.771 125.056 119.300 -0.024 0.000 2.325 151 C HA 0.588 5.049 4.460 0.001 0.000 0.347 151 C C 0.000 174.978 174.990 -0.020 0.000 1.263 151 C CA 0.008 59.000 59.018 -0.044 0.000 1.806 151 C CB -1.531 26.195 27.740 -0.023 0.000 2.405 151 C HN 0.523 nan 8.230 nan 0.000 0.537 152 V N 5.979 125.866 119.914 -0.044 0.000 3.087 152 V HA 0.761 4.881 4.120 0.001 0.000 0.306 152 V C -1.001 175.063 176.094 -0.049 0.000 1.187 152 V CA -0.443 61.824 62.300 -0.054 0.000 0.999 152 V CB 1.858 33.601 31.823 -0.132 0.000 1.049 152 V HN 0.998 nan 8.190 nan 0.000 0.431 153 H N 1.219 120.172 119.070 -0.195 0.000 3.016 153 H HA 0.587 5.143 4.556 0.001 0.000 0.362 153 H C -2.100 173.120 175.328 -0.180 0.000 1.233 153 H CA -0.835 55.073 56.048 -0.234 0.000 1.124 153 H CB 1.392 31.079 29.762 -0.125 0.000 1.850 153 H HN 0.632 nan 8.280 nan 0.000 0.549 154 Y N 1.444 121.713 120.300 -0.051 0.000 2.359 154 Y HA 0.214 4.765 4.550 0.000 0.000 0.330 154 Y C 0.997 176.843 175.900 -0.089 0.000 1.143 154 Y CA 0.054 58.101 58.100 -0.089 0.000 1.318 154 Y CB 0.987 39.430 38.460 -0.027 0.000 1.234 154 Y HN 0.605 nan 8.280 nan 0.000 0.522 155 T N 2.261 116.853 114.554 0.063 0.000 2.753 155 T HA 0.472 4.822 4.350 0.001 0.000 0.297 155 T C 0.192 174.920 174.700 0.046 0.000 0.981 155 T CA -0.764 61.356 62.100 0.033 0.000 0.956 155 T CB 0.120 68.973 68.868 -0.026 0.000 0.936 155 T HN 0.581 nan 8.240 nan 0.000 0.463 156 L N 1.744 122.999 121.223 0.053 0.000 2.928 156 L HA 0.278 4.619 4.340 0.001 0.000 0.246 156 L C 0.792 177.670 176.870 0.013 0.000 1.239 156 L CA -0.719 54.133 54.840 0.020 0.000 1.035 156 L CB -0.713 41.357 42.059 0.018 0.000 1.360 156 L HN 0.646 nan 8.230 nan 0.000 0.529 157 E N 0.000 120.210 120.200 0.017 0.000 2.725 157 E HA 0.000 4.350 4.350 0.001 0.000 0.291 157 E CA 0.000 56.413 56.400 0.022 0.000 0.976 157 E CB 0.000 29.711 29.700 0.019 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440