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 3lqk_1_A DATA FIRST_RESID 2 DATA SEQUENCE NFAGKHVGFG LTGSHCTYHE VLPQXERLVE LGAKVTPFVT HTVQTTDTKF DATA SEQUENCE GESSEWINKI KQITEEPIVD SXVKAEPFGP KTPLDCXVIA PXTGNSTSKF DATA SEQUENCE ANAXTDSPVL XGAKATLRNG KPVVVGISTN DALGLNGINI XRLXATKNIY DATA SEQUENCE FIPFGQDNPQ VKPNSLVARX EALPETIEAA LRGQQYQPVL IEKF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.291 175.510 -0.365 0.000 1.280 2 N CA 0.000 52.817 53.050 -0.388 0.000 0.885 2 N CB 0.000 38.384 38.487 -0.171 0.000 1.341 3 F N 1.416 121.374 119.950 0.012 0.000 2.639 3 F HA 0.521 5.049 4.527 0.001 0.000 0.300 3 F C 1.483 177.303 175.800 0.034 0.000 1.109 3 F CA -0.318 57.694 58.000 0.021 0.000 1.335 3 F CB -0.228 38.788 39.000 0.026 0.000 1.014 3 F HN 0.590 nan 8.300 nan 0.000 0.537 4 A N 0.415 123.320 122.820 0.142 0.000 2.580 4 A HA 0.338 4.659 4.320 0.001 0.000 0.244 4 A C 1.659 179.311 177.584 0.114 0.000 1.045 4 A CA 1.119 53.220 52.037 0.107 0.000 0.761 4 A CB -0.813 18.219 19.000 0.053 0.000 0.962 4 A HN 1.122 nan 8.150 nan 0.000 0.512 5 G N 1.860 110.735 108.800 0.125 0.000 2.176 5 G HA2 -0.209 3.751 3.960 0.001 0.000 0.253 5 G HA3 -0.209 3.751 3.960 0.001 0.000 0.253 5 G C 0.202 175.194 174.900 0.152 0.000 0.979 5 G CA 0.591 45.764 45.100 0.122 0.000 0.641 5 G HN 0.792 nan 8.290 nan 0.000 0.530 6 K N 0.824 121.339 120.400 0.191 0.000 2.159 6 K HA 0.430 4.750 4.320 0.001 0.000 0.266 6 K C -0.500 176.267 176.600 0.278 0.000 0.975 6 K CA -0.581 55.814 56.287 0.180 0.000 0.865 6 K CB 0.988 33.586 32.500 0.162 0.000 1.087 6 K HN 0.528 nan 8.250 nan 0.000 0.446 7 H N 1.272 120.373 119.070 0.052 0.000 2.685 7 H HA 0.268 4.824 4.556 0.000 0.000 0.286 7 H C -0.565 174.787 175.328 0.039 0.000 1.102 7 H CA -0.785 55.304 56.048 0.068 0.000 1.254 7 H CB 0.993 30.817 29.762 0.102 0.000 1.397 7 H HN 0.071 nan 8.280 nan 0.000 0.473 8 V N 3.220 123.196 119.914 0.104 0.000 2.417 8 V HA 0.343 4.464 4.120 0.001 0.000 0.291 8 V C 0.751 176.873 176.094 0.046 0.000 1.024 8 V CA -0.847 61.459 62.300 0.009 0.000 0.861 8 V CB 1.736 33.508 31.823 -0.086 0.000 0.985 8 V HN 0.866 nan 8.190 nan 0.000 0.436 9 G N 2.660 111.453 108.800 -0.011 0.000 2.400 9 G HA2 0.581 4.542 3.960 0.001 0.000 0.301 9 G HA3 0.581 4.542 3.960 0.001 0.000 0.301 9 G C -1.218 173.665 174.900 -0.030 0.000 1.154 9 G CA -0.247 44.856 45.100 0.005 0.000 0.852 9 G HN 0.597 nan 8.290 nan 0.000 0.511 10 F N 2.140 122.072 119.950 -0.031 0.000 2.771 10 F HA 0.497 5.025 4.527 0.000 0.000 0.365 10 F C 0.576 176.343 175.800 -0.054 0.000 1.169 10 F CA -0.847 57.102 58.000 -0.084 0.000 1.093 10 F CB 1.378 40.338 39.000 -0.067 0.000 1.363 10 F HN 0.671 nan 8.300 nan 0.000 0.496 11 G N 5.849 114.663 108.800 0.022 0.000 2.356 11 G HA2 0.585 4.545 3.960 0.001 0.000 0.298 11 G HA3 0.585 4.545 3.960 0.001 0.000 0.298 11 G C -1.309 173.575 174.900 -0.027 0.000 1.145 11 G CA -0.579 44.523 45.100 0.004 0.000 0.850 11 G HN 0.547 nan 8.290 nan 0.000 0.487 12 L N 1.926 123.104 121.223 -0.075 0.000 2.313 12 L HA 0.586 4.926 4.340 0.001 0.000 0.283 12 L C 0.589 177.367 176.870 -0.153 0.000 1.013 12 L CA -0.807 53.871 54.840 -0.270 0.000 0.816 12 L CB 2.223 43.819 42.059 -0.772 0.000 1.236 12 L HN 0.693 nan 8.230 nan 0.000 0.419 13 T N -0.659 113.864 114.554 -0.051 0.000 2.942 13 T HA 0.919 5.270 4.350 0.001 0.000 0.289 13 T C 0.245 175.049 174.700 0.173 0.000 1.044 13 T CA -0.059 62.068 62.100 0.045 0.000 1.023 13 T CB 2.080 70.938 68.868 -0.016 0.000 1.123 13 T HN 1.098 nan 8.240 nan 0.000 0.512 14 G N 0.874 109.745 108.800 0.118 0.000 2.615 14 G HA2 0.004 3.965 3.960 0.001 0.000 0.218 14 G HA3 0.004 3.965 3.960 0.001 0.000 0.218 14 G C -0.006 174.869 174.900 -0.041 0.000 1.339 14 G CA -0.246 44.883 45.100 0.049 0.000 0.884 14 G HN 1.635 nan 8.290 nan 0.000 0.559 15 S N -0.636 114.957 115.700 -0.179 0.000 2.549 15 S HA 0.257 4.727 4.470 0.001 0.000 0.286 15 S C 1.597 175.740 174.600 -0.762 0.000 1.314 15 S CA 0.927 58.894 58.200 -0.388 0.000 1.062 15 S CB 0.053 63.080 63.200 -0.289 0.000 0.865 15 S HN 0.693 nan 8.310 nan 0.000 0.498 16 H N 2.366 120.890 119.070 -0.910 0.000 2.460 16 H HA -0.117 4.439 4.556 0.001 0.000 0.297 16 H C 2.048 176.672 175.328 -1.174 0.000 1.103 16 H CA 1.415 56.516 56.048 -1.579 0.000 1.292 16 H CB -0.261 28.731 29.762 -1.283 0.000 1.376 16 H HN 0.839 nan 8.280 nan 0.000 0.531 17 C N 0.471 119.459 119.300 -0.520 0.000 2.626 17 C HA 0.156 4.616 4.460 0.001 0.000 0.266 17 C C 2.310 177.241 174.990 -0.099 0.000 1.317 17 C CA 0.194 59.085 59.018 -0.212 0.000 1.716 17 C CB -1.334 26.343 27.740 -0.105 0.000 1.819 17 C HN 0.544 nan 8.230 nan 0.000 0.578 18 T N -3.990 110.392 114.554 -0.286 0.000 3.086 18 T HA 0.146 4.496 4.350 0.001 0.000 0.250 18 T C 0.841 175.505 174.700 -0.059 0.000 1.074 18 T CA 0.336 62.354 62.100 -0.137 0.000 0.988 18 T CB -0.671 68.130 68.868 -0.111 0.000 0.988 18 T HN 0.504 nan 8.240 nan 0.000 0.530 19 Y N 1.950 122.215 120.300 -0.058 0.000 2.529 19 Y HA 0.151 4.701 4.550 0.001 0.000 0.290 19 Y C 2.095 177.987 175.900 -0.014 0.000 1.177 19 Y CA -0.701 57.375 58.100 -0.041 0.000 1.305 19 Y CB -1.318 37.139 38.460 -0.004 0.000 1.047 19 Y HN 0.701 nan 8.280 nan 0.000 0.522 20 H N -0.240 118.917 119.070 0.145 0.000 2.495 20 H HA -0.053 4.503 4.556 0.001 0.000 0.287 20 H C 1.498 176.882 175.328 0.092 0.000 1.033 20 H CA 1.363 57.473 56.048 0.104 0.000 1.307 20 H CB -0.366 29.436 29.762 0.067 0.000 1.401 20 H HN 0.468 nan 8.280 nan 0.000 0.555 21 E N 1.625 121.573 120.200 -0.419 0.000 2.299 21 E HA -0.073 4.277 4.350 0.001 0.000 0.193 21 E C 1.648 178.243 176.600 -0.009 0.000 0.998 21 E CA 1.295 57.579 56.400 -0.193 0.000 0.851 21 E CB 0.071 29.619 29.700 -0.253 0.000 0.795 21 E HN 0.589 nan 8.360 nan 0.000 0.492 22 V N -1.868 118.068 119.914 0.038 0.000 3.523 22 V HA 0.142 4.263 4.120 0.001 0.000 0.255 22 V C 2.201 178.303 176.094 0.014 0.000 1.226 22 V CA -0.095 62.272 62.300 0.111 0.000 1.092 22 V CB -0.429 31.533 31.823 0.231 0.000 0.817 22 V HN 0.077 nan 8.190 nan 0.000 0.458 23 L N 0.418 121.629 121.223 -0.019 0.000 2.083 23 L HA -0.019 4.322 4.340 0.001 0.000 0.209 23 L C 0.079 176.910 176.870 -0.065 0.000 1.083 23 L CA 1.820 56.602 54.840 -0.096 0.000 0.752 23 L CB -1.758 40.304 42.059 0.004 0.000 0.899 23 L HN 0.365 nan 8.230 nan 0.000 0.433 24 P HA -0.119 nan 4.420 nan 0.000 0.220 24 P C 0.643 177.960 177.300 0.028 0.000 1.148 24 P CA 0.995 64.109 63.100 0.023 0.000 0.803 24 P CB 0.047 31.778 31.700 0.052 0.000 0.782 28 R N 0.948 121.477 120.500 0.048 0.000 2.091 28 R HA 0.025 4.366 4.340 0.001 0.000 0.238 28 R C 2.204 178.577 176.300 0.122 0.000 1.136 28 R CA 1.849 57.997 56.100 0.081 0.000 0.959 28 R CB -0.359 29.998 30.300 0.095 0.000 0.856 28 R HN 0.246 nan 8.270 nan 0.000 0.437 29 L N -0.117 121.181 121.223 0.126 0.000 2.046 29 L HA -0.188 4.153 4.340 0.001 0.000 0.208 29 L C 2.348 179.301 176.870 0.139 0.000 1.077 29 L CA 1.082 56.011 54.840 0.150 0.000 0.747 29 L CB -0.529 41.566 42.059 0.059 0.000 0.896 29 L HN 0.067 nan 8.230 nan 0.000 0.432 30 V N -0.069 119.893 119.914 0.079 0.000 2.407 30 V HA -0.259 3.861 4.120 0.001 0.000 0.248 30 V C 2.336 178.473 176.094 0.071 0.000 1.055 30 V CA 1.758 64.094 62.300 0.061 0.000 1.049 30 V CB -0.483 31.352 31.823 0.021 0.000 0.662 30 V HN 0.462 nan 8.190 nan 0.000 0.455 31 E N -0.044 120.197 120.200 0.069 0.000 2.150 31 E HA -0.123 4.227 4.350 0.001 0.000 0.193 31 E C 1.935 178.578 176.600 0.072 0.000 0.985 31 E CA 0.888 57.323 56.400 0.059 0.000 0.814 31 E CB -0.124 29.605 29.700 0.049 0.000 0.752 31 E HN 0.508 nan 8.360 nan 0.000 0.466 32 L N -0.504 120.790 121.223 0.118 0.000 2.599 32 L HA 0.109 4.450 4.340 0.001 0.000 0.230 32 L C 1.332 178.292 176.870 0.150 0.000 1.141 32 L CA 0.439 55.352 54.840 0.122 0.000 0.877 32 L CB 0.143 42.328 42.059 0.211 0.000 1.009 32 L HN 0.325 nan 8.230 nan 0.000 0.447 33 G N -0.683 108.205 108.800 0.146 0.000 2.184 33 G HA2 -0.207 3.753 3.960 0.001 0.000 0.206 33 G HA3 -0.207 3.753 3.960 0.001 0.000 0.206 33 G C 0.368 175.361 174.900 0.155 0.000 0.995 33 G CA -0.172 45.004 45.100 0.127 0.000 0.651 33 G HN 0.440 nan 8.290 nan 0.000 0.511 34 A N 0.266 123.199 122.820 0.188 0.000 2.407 34 A HA 0.604 4.925 4.320 0.001 0.000 0.248 34 A C 0.608 178.245 177.584 0.089 0.000 1.082 34 A CA 0.616 52.739 52.037 0.144 0.000 0.785 34 A CB 0.449 19.482 19.000 0.054 0.000 1.020 34 A HN 0.557 nan 8.150 nan 0.000 0.489 35 K N 2.275 122.724 120.400 0.081 0.000 2.284 35 K HA 0.444 4.764 4.320 0.001 0.000 0.287 35 K C -1.301 175.305 176.600 0.010 0.000 1.081 35 K CA -0.230 56.065 56.287 0.013 0.000 0.910 35 K CB 0.370 32.823 32.500 -0.077 0.000 1.088 35 K HN 0.413 nan 8.250 nan 0.000 0.478 36 V N 4.149 124.070 119.914 0.012 0.000 2.370 36 V HA 0.196 4.316 4.120 0.001 0.000 0.283 36 V C -0.175 175.937 176.094 0.030 0.000 1.023 36 V CA -0.752 61.572 62.300 0.040 0.000 0.857 36 V CB 1.547 33.396 31.823 0.042 0.000 0.985 36 V HN 0.750 nan 8.190 nan 0.000 0.443 37 T N 8.167 122.765 114.554 0.073 0.000 2.743 37 T HA 0.406 4.756 4.350 0.001 0.000 0.292 37 T C -2.611 172.142 174.700 0.089 0.000 0.972 37 T CA -1.162 60.963 62.100 0.043 0.000 0.967 37 T CB 1.490 70.391 68.868 0.056 0.000 0.926 37 T HN 0.423 nan 8.240 nan 0.000 0.459 38 P HA 0.435 nan 4.420 nan 0.000 0.280 38 P C -0.987 176.281 177.300 -0.052 0.000 1.244 38 P CA -0.440 62.688 63.100 0.047 0.000 0.784 38 P CB 0.385 32.065 31.700 -0.033 0.000 0.913 39 F N 1.824 121.728 119.950 -0.076 0.000 2.520 39 F HA 0.536 5.063 4.527 0.000 0.000 0.322 39 F C 0.541 176.311 175.800 -0.050 0.000 1.103 39 F CA -0.744 57.196 58.000 -0.100 0.000 0.926 39 F CB 1.920 40.819 39.000 -0.169 0.000 1.154 39 F HN 0.137 nan 8.300 nan 0.000 0.453 40 V N -1.218 118.774 119.914 0.131 0.000 3.160 40 V HA 0.557 4.678 4.120 0.001 0.000 0.310 40 V C 0.187 176.328 176.094 0.079 0.000 1.181 40 V CA -0.412 61.966 62.300 0.131 0.000 1.047 40 V CB 1.361 33.336 31.823 0.254 0.000 1.068 40 V HN 0.804 nan 8.190 nan 0.000 0.441 41 T N -2.601 111.987 114.554 0.056 0.000 3.057 41 T HA 0.334 4.685 4.350 0.001 0.000 0.254 41 T C 0.564 175.027 174.700 -0.394 0.000 1.094 41 T CA 0.670 62.681 62.100 -0.149 0.000 1.088 41 T CB -0.414 68.350 68.868 -0.173 0.000 0.934 41 T HN 0.826 nan 8.240 nan 0.000 0.497 42 H N 0.242 119.400 119.070 0.146 0.000 2.977 42 H HA 0.386 4.943 4.556 0.001 0.000 0.350 42 H C -0.517 174.887 175.328 0.126 0.000 1.238 42 H CA -0.738 55.388 56.048 0.130 0.000 1.124 42 H CB 1.443 31.295 29.762 0.151 0.000 1.866 42 H HN 0.019 nan 8.280 nan 0.000 0.550 43 T N 1.025 115.723 114.554 0.239 0.000 2.934 43 T HA 0.006 4.357 4.350 0.001 0.000 0.306 43 T C 1.575 176.359 174.700 0.140 0.000 1.042 43 T CA 0.024 62.208 62.100 0.140 0.000 1.145 43 T CB 0.529 69.459 68.868 0.103 0.000 0.982 43 T HN 0.265 nan 8.240 nan 0.000 0.544 44 V N 2.874 122.832 119.914 0.073 0.000 3.406 44 V HA 0.083 4.204 4.120 0.001 0.000 0.263 44 V C 0.905 176.997 176.094 -0.003 0.000 1.172 44 V CA 1.339 63.652 62.300 0.021 0.000 1.140 44 V CB -0.206 31.576 31.823 -0.069 0.000 0.784 44 V HN 0.768 nan 8.190 nan 0.000 0.467 45 Q N -1.087 118.720 119.800 0.012 0.000 2.340 45 Q HA 0.589 4.929 4.340 0.001 0.000 0.276 45 Q C -0.323 175.689 176.000 0.019 0.000 1.048 45 Q CA 0.097 55.903 55.803 0.005 0.000 0.832 45 Q CB 2.244 30.972 28.738 -0.016 0.000 1.373 45 Q HN 0.390 nan 8.270 nan 0.000 0.409 46 T N -0.748 113.817 114.554 0.020 0.000 2.936 46 T HA 0.351 4.701 4.350 0.001 0.000 0.282 46 T C 1.048 175.753 174.700 0.010 0.000 1.003 46 T CA -0.376 61.736 62.100 0.019 0.000 1.005 46 T CB 0.554 69.435 68.868 0.022 0.000 1.097 46 T HN 0.476 nan 8.240 nan 0.000 0.532 47 T N 0.755 115.314 114.554 0.009 0.000 2.737 47 T HA -0.035 4.316 4.350 0.001 0.000 0.269 47 T C 2.142 176.844 174.700 0.003 0.000 1.040 47 T CA 2.150 64.252 62.100 0.005 0.000 1.142 47 T CB -0.904 67.967 68.868 0.005 0.000 0.861 47 T HN 0.850 nan 8.240 nan 0.000 0.456 48 D N 1.321 121.724 120.400 0.006 0.000 2.219 48 D HA -0.030 4.611 4.640 0.001 0.000 0.205 48 D C 1.350 177.652 176.300 0.004 0.000 0.970 48 D CA 1.020 55.023 54.000 0.005 0.000 0.851 48 D CB -0.995 39.810 40.800 0.008 0.000 0.943 48 D HN 0.404 nan 8.370 nan 0.000 0.488 49 T N 0.955 115.511 114.554 0.003 0.000 2.902 49 T HA 0.516 4.866 4.350 0.001 0.000 0.301 49 T C 0.510 175.207 174.700 -0.005 0.000 1.012 49 T CA 0.523 62.623 62.100 0.001 0.000 1.151 49 T CB 1.110 69.978 68.868 -0.001 0.000 0.946 49 T HN 0.713 nan 8.240 nan 0.000 0.542 50 K N 1.110 121.508 120.400 -0.005 0.000 2.139 50 K HA 0.774 5.095 4.320 0.001 0.000 0.243 50 K C 1.373 177.966 176.600 -0.013 0.000 0.983 50 K CA -0.225 56.057 56.287 -0.008 0.000 0.890 50 K CB -0.584 31.914 32.500 -0.004 0.000 1.090 50 K HN 0.589 nan 8.250 nan 0.000 0.445 51 F N 0.115 120.056 119.950 -0.014 0.000 2.037 51 F HA -0.071 4.457 4.527 0.001 0.000 0.296 51 F C 2.043 177.829 175.800 -0.024 0.000 1.132 51 F CA 2.675 60.663 58.000 -0.019 0.000 1.211 51 F CB -1.041 37.950 39.000 -0.016 0.000 0.951 51 F HN 0.821 nan 8.300 nan 0.000 0.503 52 G N -1.037 107.751 108.800 -0.019 0.000 3.707 52 G HA2 0.386 4.347 3.960 0.001 0.000 0.286 52 G HA3 0.386 4.347 3.960 0.001 0.000 0.286 52 G C 0.781 175.671 174.900 -0.016 0.000 1.112 52 G CA 0.571 45.658 45.100 -0.021 0.000 0.861 52 G HN 0.616 nan 8.290 nan 0.000 0.534 53 E N 0.542 120.734 120.200 -0.014 0.000 2.299 53 E HA -0.021 4.330 4.350 0.001 0.000 0.193 53 E C 1.495 178.093 176.600 -0.004 0.000 0.998 53 E CA 0.097 56.496 56.400 -0.002 0.000 0.851 53 E CB 0.226 29.929 29.700 0.004 0.000 0.795 53 E HN 0.440 nan 8.360 nan 0.000 0.492 54 S N 1.125 116.804 115.700 -0.035 0.000 2.537 54 S HA 0.083 4.554 4.470 0.001 0.000 0.286 54 S C 0.320 174.878 174.600 -0.070 0.000 1.299 54 S CA -0.690 57.465 58.200 -0.074 0.000 1.067 54 S CB 1.054 64.172 63.200 -0.136 0.000 0.864 54 S HN -0.086 nan 8.310 nan 0.000 0.494 55 S N 2.691 118.363 115.700 -0.047 0.000 2.573 55 S HA 0.326 4.796 4.470 0.001 0.000 0.277 55 S C 1.934 176.500 174.600 -0.058 0.000 1.346 55 S CA -0.055 58.175 58.200 0.050 0.000 1.034 55 S CB 0.204 63.609 63.200 0.342 0.000 0.879 55 S HN 1.021 nan 8.310 nan 0.000 0.528 56 E N 3.016 123.256 120.200 0.066 0.000 2.097 56 E HA -0.189 4.162 4.350 0.001 0.000 0.196 56 E C 1.804 178.420 176.600 0.026 0.000 1.000 56 E CA 2.014 58.438 56.400 0.040 0.000 0.804 56 E CB -1.274 28.477 29.700 0.085 0.000 0.740 56 E HN 0.941 nan 8.360 nan 0.000 0.454 57 W N 0.522 121.836 121.300 0.023 0.000 2.321 57 W HA -0.173 4.488 4.660 0.001 0.000 0.306 57 W C 1.912 178.443 176.519 0.019 0.000 1.217 57 W CA 1.411 58.789 57.345 0.054 0.000 1.257 57 W CB -1.115 28.423 29.460 0.129 0.000 1.145 57 W HN 0.301 nan 8.180 nan 0.000 0.509 58 I N 2.029 121.992 120.570 -1.012 0.000 2.142 58 I HA -0.360 3.810 4.170 0.001 0.000 0.240 58 I C 2.537 178.419 176.117 -0.391 0.000 1.078 58 I CA 1.927 62.692 61.300 -0.891 0.000 1.343 58 I CB -0.866 36.566 38.000 -0.948 0.000 1.046 58 I HN -0.071 nan 8.210 nan 0.000 0.405 59 N N 1.318 119.851 118.700 -0.279 0.000 2.061 59 N HA -0.209 4.531 4.740 0.001 0.000 0.193 59 N C 1.704 177.153 175.510 -0.102 0.000 1.030 59 N CA 1.415 54.372 53.050 -0.155 0.000 0.856 59 N CB -0.404 38.020 38.487 -0.105 0.000 1.023 59 N HN 0.418 nan 8.380 nan 0.000 0.424 60 K N 0.730 121.092 120.400 -0.064 0.000 2.063 60 K HA -0.038 4.282 4.320 0.001 0.000 0.208 60 K C 2.212 178.789 176.600 -0.039 0.000 1.048 60 K CA 0.828 57.105 56.287 -0.017 0.000 0.928 60 K CB -0.273 32.258 32.500 0.052 0.000 0.713 60 K HN 0.203 nan 8.250 nan 0.000 0.442 61 I N 1.486 122.022 120.570 -0.057 0.000 2.208 61 I HA -0.309 3.861 4.170 0.001 0.000 0.245 61 I C 2.175 178.235 176.117 -0.096 0.000 1.097 61 I CA 1.481 62.731 61.300 -0.084 0.000 1.363 61 I CB -0.231 37.713 38.000 -0.093 0.000 1.051 61 I HN 0.137 nan 8.210 nan 0.000 0.413 62 K N 0.239 120.573 120.400 -0.110 0.000 2.283 62 K HA -0.174 4.147 4.320 0.001 0.000 0.202 62 K C 2.065 178.623 176.600 -0.070 0.000 1.048 62 K CA 1.002 57.231 56.287 -0.096 0.000 0.948 62 K CB -0.065 32.369 32.500 -0.109 0.000 0.742 62 K HN 0.427 nan 8.250 nan 0.000 0.458 63 Q N 0.068 119.832 119.800 -0.061 0.000 2.311 63 Q HA 0.025 4.366 4.340 0.001 0.000 0.203 63 Q C 1.792 177.768 176.000 -0.040 0.000 0.954 63 Q CA 0.702 56.479 55.803 -0.044 0.000 0.885 63 Q CB 0.240 28.958 28.738 -0.033 0.000 0.963 63 Q HN 0.309 nan 8.270 nan 0.000 0.471 64 I N -0.883 119.657 120.570 -0.050 0.000 2.494 64 I HA -0.036 4.134 4.170 0.001 0.000 0.250 64 I C 1.068 177.155 176.117 -0.049 0.000 1.112 64 I CA 0.679 61.949 61.300 -0.051 0.000 1.438 64 I CB 0.628 38.582 38.000 -0.077 0.000 1.111 64 I HN -0.044 nan 8.210 nan 0.000 0.431 65 T N -0.801 113.718 114.554 -0.058 0.000 2.933 65 T HA 0.446 4.797 4.350 0.001 0.000 0.305 65 T C 0.182 174.850 174.700 -0.054 0.000 1.092 65 T CA 0.045 62.115 62.100 -0.050 0.000 1.008 65 T CB 1.768 70.604 68.868 -0.054 0.000 1.102 65 T HN 0.177 nan 8.240 nan 0.000 0.469 66 E N 2.215 122.388 120.200 -0.045 0.000 2.479 66 E HA 0.195 4.545 4.350 0.001 0.000 0.193 66 E C 0.482 177.053 176.600 -0.048 0.000 1.049 66 E CA 0.097 56.470 56.400 -0.046 0.000 0.870 66 E CB -0.054 29.624 29.700 -0.036 0.000 0.944 66 E HN 0.704 nan 8.360 nan 0.000 0.492 67 E N 1.693 121.864 120.200 -0.048 0.000 2.415 67 E HA 0.149 4.499 4.350 0.001 0.000 0.263 67 E C -2.258 174.305 176.600 -0.061 0.000 0.995 67 E CA -2.293 54.079 56.400 -0.046 0.000 0.915 67 E CB 0.689 30.366 29.700 -0.037 0.000 0.951 67 E HN 0.187 nan 8.360 nan 0.000 0.449 68 P HA -0.014 nan 4.420 nan 0.000 0.262 68 P C 0.050 177.281 177.300 -0.114 0.000 1.182 68 P CA 0.319 63.375 63.100 -0.074 0.000 0.761 68 P CB 0.299 31.966 31.700 -0.055 0.000 0.795 69 I N 2.931 123.425 120.570 -0.125 0.000 2.587 69 I HA -0.029 4.142 4.170 0.001 0.000 0.284 69 I C 0.316 176.315 176.117 -0.197 0.000 1.134 69 I CA -0.059 61.147 61.300 -0.157 0.000 1.410 69 I CB 0.382 38.308 38.000 -0.123 0.000 1.392 69 I HN 0.037 nan 8.210 nan 0.000 0.545 70 V N 6.957 126.653 119.914 -0.365 0.000 2.372 70 V HA 0.070 4.190 4.120 0.001 0.000 0.261 70 V C 0.413 176.380 176.094 -0.212 0.000 1.055 70 V CA -0.166 61.886 62.300 -0.414 0.000 0.930 70 V CB 0.682 31.887 31.823 -1.030 0.000 1.031 70 V HN 0.835 nan 8.190 nan 0.000 0.479 71 D N 2.180 122.526 120.400 -0.088 0.000 2.571 71 D HA 0.172 4.812 4.640 0.001 0.000 0.239 71 D C 0.299 176.609 176.300 0.017 0.000 1.267 71 D CA 0.096 54.092 54.000 -0.007 0.000 0.823 71 D CB 0.695 41.506 40.800 0.019 0.000 1.056 71 D HN 0.564 nan 8.370 nan 0.000 0.494 75 K N 0.872 121.311 120.400 0.064 0.000 2.217 75 K HA 0.218 4.539 4.320 0.001 0.000 0.202 75 K C 1.907 178.637 176.600 0.216 0.000 1.051 75 K CA 1.453 57.791 56.287 0.085 0.000 0.952 75 K CB -0.058 32.457 32.500 0.025 0.000 0.736 75 K HN 0.620 nan 8.250 nan 0.000 0.453 76 A N 1.126 124.075 122.820 0.214 0.000 1.975 76 A HA -0.103 4.218 4.320 0.001 0.000 0.215 76 A C 2.022 179.870 177.584 0.439 0.000 1.170 76 A CA 0.817 53.080 52.037 0.377 0.000 0.656 76 A CB -0.139 19.033 19.000 0.286 0.000 0.821 76 A HN 0.171 nan 8.150 nan 0.000 0.449 77 E N 0.504 120.851 120.200 0.245 0.000 2.110 77 E HA -0.140 4.211 4.350 0.001 0.000 0.193 77 E C -0.842 175.849 176.600 0.153 0.000 0.988 77 E CA 1.561 58.066 56.400 0.174 0.000 0.804 77 E CB -0.989 28.771 29.700 0.100 0.000 0.745 77 E HN 0.399 nan 8.360 nan 0.000 0.458 78 P HA -0.076 nan 4.420 nan 0.000 0.225 78 P C 0.710 177.937 177.300 -0.122 0.000 1.148 78 P CA 0.769 63.836 63.100 -0.055 0.000 0.779 78 P CB -0.360 31.235 31.700 -0.176 0.000 0.780 79 F N -0.848 119.159 119.950 0.096 0.000 2.664 79 F HA -0.012 4.515 4.527 0.001 0.000 0.297 79 F C 2.223 178.068 175.800 0.075 0.000 1.164 79 F CA 0.984 59.054 58.000 0.115 0.000 1.472 79 F CB -0.997 38.124 39.000 0.203 0.000 1.108 79 F HN -0.027 nan 8.300 nan 0.000 0.596 80 G N 1.010 109.914 108.800 0.173 0.000 2.624 80 G HA2 -0.075 3.885 3.960 0.001 0.000 0.216 80 G HA3 -0.075 3.885 3.960 0.001 0.000 0.216 80 G C -0.694 174.240 174.900 0.056 0.000 1.274 80 G CA 0.420 45.581 45.100 0.103 0.000 0.856 80 G HN 0.141 nan 8.290 nan 0.000 0.555 81 P HA 0.166 nan 4.420 nan 0.000 0.226 81 P C 1.267 178.561 177.300 -0.010 0.000 1.161 81 P CA 1.083 64.189 63.100 0.011 0.000 0.804 81 P CB 0.487 32.192 31.700 0.009 0.000 0.829 82 K N -0.257 120.118 120.400 -0.041 0.000 2.240 82 K HA 0.080 4.401 4.320 0.001 0.000 0.202 82 K C 0.572 177.121 176.600 -0.084 0.000 1.053 82 K CA 1.245 57.491 56.287 -0.068 0.000 0.973 82 K CB 0.423 32.863 32.500 -0.100 0.000 0.924 82 K HN 0.069 nan 8.250 nan 0.000 0.477 83 T N 1.164 115.626 114.554 -0.153 0.000 3.466 83 T HA 0.341 4.691 4.350 0.001 0.000 0.297 83 T C -2.814 171.894 174.700 0.013 0.000 1.640 83 T CA -1.923 60.090 62.100 -0.145 0.000 1.631 83 T CB 0.918 69.549 68.868 -0.394 0.000 0.928 83 T HN -0.103 nan 8.240 nan 0.000 0.688 84 P HA 0.283 nan 4.420 nan 0.000 0.271 84 P C 0.043 177.481 177.300 0.230 0.000 1.216 84 P CA -0.509 62.686 63.100 0.157 0.000 0.776 84 P CB 1.191 32.938 31.700 0.079 0.000 0.881 85 L N 2.761 124.146 121.223 0.269 0.000 2.417 85 L HA 0.143 4.484 4.340 0.001 0.000 0.268 85 L C 1.629 178.564 176.870 0.109 0.000 1.158 85 L CA -0.217 54.758 54.840 0.225 0.000 0.819 85 L CB 0.198 42.346 42.059 0.150 0.000 1.112 85 L HN 0.312 nan 8.230 nan 0.000 0.458 86 D N 0.105 120.557 120.400 0.087 0.000 2.277 86 D HA -0.014 4.627 4.640 0.001 0.000 0.208 86 D C 0.326 176.632 176.300 0.010 0.000 0.962 86 D CA 0.745 54.766 54.000 0.034 0.000 0.865 86 D CB 0.409 41.225 40.800 0.026 0.000 0.939 86 D HN 0.479 nan 8.370 nan 0.000 0.510 90 I N 3.224 123.510 120.570 -0.473 0.000 2.420 90 I HA 0.855 5.026 4.170 0.001 0.000 0.282 90 I C -0.014 175.905 176.117 -0.330 0.000 1.019 90 I CA -0.471 60.590 61.300 -0.399 0.000 1.130 90 I CB 1.709 39.466 38.000 -0.405 0.000 1.262 90 I HN 0.789 nan 8.210 nan 0.000 0.454 91 A N 8.229 130.883 122.820 -0.278 0.000 2.465 91 A HA 0.806 5.127 4.320 0.001 0.000 0.292 91 A C -2.887 174.701 177.584 0.007 0.000 1.041 91 A CA -1.216 50.736 52.037 -0.142 0.000 0.718 91 A CB 1.696 20.588 19.000 -0.181 0.000 1.266 91 A HN 0.337 nan 8.150 nan 0.000 0.403 95 G N 0.621 109.423 108.800 0.003 0.000 2.418 95 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 95 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 95 G C 1.248 176.156 174.900 0.013 0.000 1.158 95 G CA 1.337 46.441 45.100 0.006 0.000 0.771 95 G HN 0.882 nan 8.290 nan 0.000 0.545 96 N N 0.568 119.275 118.700 0.011 0.000 2.084 96 N HA -0.100 4.641 4.740 0.001 0.000 0.190 96 N C 2.373 177.896 175.510 0.022 0.000 1.030 96 N CA 1.786 54.846 53.050 0.016 0.000 0.849 96 N CB -0.318 38.178 38.487 0.015 0.000 1.012 96 N HN 0.178 nan 8.380 nan 0.000 0.423 97 S N -1.006 114.702 115.700 0.014 0.000 2.382 97 S HA -0.104 4.366 4.470 0.001 0.000 0.228 97 S C 1.822 176.458 174.600 0.060 0.000 1.027 97 S CA 1.561 59.768 58.200 0.011 0.000 0.991 97 S CB -0.621 62.559 63.200 -0.033 0.000 0.823 97 S HN 0.502 nan 8.310 nan 0.000 0.469 98 T N 1.784 116.374 114.554 0.060 0.000 2.684 98 T HA -0.096 4.255 4.350 0.001 0.000 0.267 98 T C 2.369 177.125 174.700 0.092 0.000 1.036 98 T CA 1.699 63.860 62.100 0.102 0.000 1.148 98 T CB -0.733 68.173 68.868 0.063 0.000 0.863 98 T HN 0.564 nan 8.240 nan 0.000 0.436 99 S N 1.169 116.901 115.700 0.054 0.000 2.436 99 S HA 0.031 4.502 4.470 0.001 0.000 0.228 99 S C 1.997 176.624 174.600 0.044 0.000 1.014 99 S CA 0.762 58.983 58.200 0.036 0.000 0.950 99 S CB -0.243 62.969 63.200 0.020 0.000 0.784 99 S HN 0.407 nan 8.310 nan 0.000 0.504 100 K N -0.160 120.277 120.400 0.063 0.000 2.026 100 K HA -0.029 4.292 4.320 0.001 0.000 0.208 100 K C 1.751 178.429 176.600 0.129 0.000 1.048 100 K CA 1.314 57.644 56.287 0.072 0.000 0.929 100 K CB -0.346 32.190 32.500 0.059 0.000 0.713 100 K HN 0.439 nan 8.250 nan 0.000 0.439 101 F N 1.990 121.920 119.950 -0.035 0.000 2.102 101 F HA -0.148 4.380 4.527 0.001 0.000 0.298 101 F C 2.169 177.951 175.800 -0.031 0.000 1.105 101 F CA 1.273 59.246 58.000 -0.044 0.000 1.239 101 F CB -0.756 38.204 39.000 -0.067 0.000 0.991 101 F HN -0.023 nan 8.300 nan 0.000 0.474 102 A N -0.226 122.537 122.820 -0.095 0.000 2.067 102 A HA -0.179 4.141 4.320 0.001 0.000 0.219 102 A C 1.689 179.202 177.584 -0.118 0.000 1.158 102 A CA 1.757 53.682 52.037 -0.185 0.000 0.661 102 A CB -0.956 17.988 19.000 -0.093 0.000 0.801 102 A HN 0.581 nan 8.150 nan 0.000 0.452 103 N N -0.899 117.772 118.700 -0.049 0.000 2.235 103 N HA 0.472 5.213 4.740 0.001 0.000 0.209 103 N C 0.169 175.670 175.510 -0.016 0.000 1.122 103 N CA 0.531 53.564 53.050 -0.030 0.000 0.845 103 N CB 0.444 38.925 38.487 -0.010 0.000 1.004 103 N HN 0.665 nan 8.380 nan 0.000 0.499 107 D N 0.091 120.498 120.400 0.011 0.000 2.623 107 D HA 0.324 4.964 4.640 0.001 0.000 0.252 107 D C 0.411 176.702 176.300 -0.015 0.000 1.294 107 D CA -0.459 53.545 54.000 0.007 0.000 0.824 107 D CB 0.262 41.070 40.800 0.015 0.000 1.070 107 D HN 0.426 nan 8.370 nan 0.000 0.487 108 S N -1.469 114.213 115.700 -0.029 0.000 2.588 108 S HA 0.620 5.090 4.470 0.001 0.000 0.275 108 S C -2.349 172.235 174.600 -0.025 0.000 1.130 108 S CA -1.163 57.002 58.200 -0.058 0.000 0.855 108 S CB 2.272 65.410 63.200 -0.102 0.000 1.116 108 S HN -0.254 nan 8.310 nan 0.000 0.472 109 P HA -0.048 nan 4.420 nan 0.000 0.216 109 P C 1.542 178.909 177.300 0.112 0.000 1.150 109 P CA 0.743 63.888 63.100 0.075 0.000 0.837 109 P CB -0.086 31.657 31.700 0.071 0.000 0.786 110 V N -0.741 119.183 119.914 0.017 0.000 2.295 110 V HA -0.182 3.939 4.120 0.001 0.000 0.246 110 V C 1.788 177.729 176.094 -0.255 0.000 1.049 110 V CA 1.280 63.509 62.300 -0.118 0.000 1.024 110 V CB -0.970 30.772 31.823 -0.136 0.000 0.648 110 V HN 0.039 nan 8.190 nan 0.000 0.447 114 A N 1.130 123.727 122.820 -0.371 0.000 1.877 114 A HA 0.082 4.403 4.320 0.001 0.000 0.216 114 A C 2.060 179.599 177.584 -0.075 0.000 1.186 114 A CA 2.421 54.285 52.037 -0.289 0.000 0.620 114 A CB -0.480 18.194 19.000 -0.542 0.000 0.822 114 A HN 0.336 nan 8.150 nan 0.000 0.443 115 K N -0.331 120.053 120.400 -0.026 0.000 2.032 115 K HA -0.128 4.193 4.320 0.001 0.000 0.209 115 K C 2.095 178.717 176.600 0.036 0.000 1.048 115 K CA 1.308 57.622 56.287 0.046 0.000 0.927 115 K CB -0.324 32.206 32.500 0.051 0.000 0.712 115 K HN 0.376 nan 8.250 nan 0.000 0.441 116 A N 0.216 123.054 122.820 0.030 0.000 2.067 116 A HA -0.097 4.223 4.320 0.001 0.000 0.219 116 A C 1.996 179.615 177.584 0.059 0.000 1.158 116 A CA 1.909 53.987 52.037 0.067 0.000 0.661 116 A CB -0.500 18.579 19.000 0.131 0.000 0.801 116 A HN 0.409 nan 8.150 nan 0.000 0.452 117 T N -0.054 114.512 114.554 0.019 0.000 2.939 117 T HA 0.081 4.432 4.350 0.001 0.000 0.254 117 T C 1.761 176.481 174.700 0.032 0.000 1.041 117 T CA 0.937 63.047 62.100 0.018 0.000 1.142 117 T CB -0.259 68.585 68.868 -0.041 0.000 0.874 117 T HN 0.348 nan 8.240 nan 0.000 0.452 118 L N 1.124 122.369 121.223 0.036 0.000 2.131 118 L HA -0.055 4.286 4.340 0.001 0.000 0.210 118 L C 2.851 179.744 176.870 0.038 0.000 1.092 118 L CA 1.110 55.977 54.840 0.045 0.000 0.759 118 L CB -0.534 41.562 42.059 0.061 0.000 0.903 118 L HN 0.196 nan 8.230 nan 0.000 0.435 119 R N 0.796 121.320 120.500 0.039 0.000 2.103 119 R HA -0.184 4.156 4.340 0.001 0.000 0.242 119 R C 1.305 177.625 176.300 0.034 0.000 1.142 119 R CA 1.845 57.967 56.100 0.036 0.000 0.960 119 R CB -0.155 30.170 30.300 0.042 0.000 0.858 119 R HN 0.412 nan 8.270 nan 0.000 0.439 120 N N -0.284 118.439 118.700 0.038 0.000 2.383 120 N HA 0.051 4.791 4.740 0.001 0.000 0.192 120 N C 0.609 176.141 175.510 0.035 0.000 1.141 120 N CA 0.976 54.047 53.050 0.036 0.000 0.851 120 N CB 0.857 39.368 38.487 0.041 0.000 0.976 120 N HN 0.521 nan 8.380 nan 0.000 0.465 121 G N 0.506 109.328 108.800 0.036 0.000 2.153 121 G HA2 -0.274 3.686 3.960 0.001 0.000 0.252 121 G HA3 -0.274 3.686 3.960 0.001 0.000 0.252 121 G C 0.076 175.008 174.900 0.054 0.000 0.994 121 G CA 0.280 45.405 45.100 0.041 0.000 0.698 121 G HN 0.165 nan 8.290 nan 0.000 0.521 122 K N 0.515 120.947 120.400 0.054 0.000 2.123 122 K HA 0.544 4.865 4.320 0.001 0.000 0.248 122 K C -2.374 174.274 176.600 0.080 0.000 0.969 122 K CA -2.114 54.209 56.287 0.060 0.000 0.882 122 K CB 1.764 34.290 32.500 0.043 0.000 1.080 122 K HN 0.110 nan 8.250 nan 0.000 0.441 123 P HA 0.177 nan 4.420 nan 0.000 0.279 123 P C -0.548 176.809 177.300 0.095 0.000 1.239 123 P CA -0.403 62.806 63.100 0.182 0.000 0.789 123 P CB 0.847 32.661 31.700 0.191 0.000 0.933 124 V N 3.767 123.749 119.914 0.113 0.000 2.495 124 V HA 0.310 4.431 4.120 0.001 0.000 0.298 124 V C 0.227 176.341 176.094 0.034 0.000 1.031 124 V CA -0.711 61.595 62.300 0.010 0.000 0.871 124 V CB 2.197 34.036 31.823 0.026 0.000 0.988 124 V HN 0.270 nan 8.190 nan 0.000 0.432 125 V N 5.456 125.322 119.914 -0.081 0.000 2.448 125 V HA 0.583 4.703 4.120 0.001 0.000 0.295 125 V C -0.298 175.651 176.094 -0.241 0.000 1.025 125 V CA -0.593 61.649 62.300 -0.097 0.000 0.859 125 V CB 2.000 33.760 31.823 -0.104 0.000 0.988 125 V HN 0.750 nan 8.190 nan 0.000 0.431 126 V N 1.811 121.527 119.914 -0.330 0.000 2.628 126 V HA 0.985 5.105 4.120 0.001 0.000 0.306 126 V C 0.328 176.237 176.094 -0.308 0.000 1.045 126 V CA -0.496 61.559 62.300 -0.409 0.000 0.905 126 V CB 1.786 33.262 31.823 -0.579 0.000 0.997 126 V HN 0.896 nan 8.190 nan 0.000 0.436 127 G N 4.962 113.642 108.800 -0.201 0.000 2.716 127 G HA2 0.605 4.565 3.960 0.001 0.000 0.333 127 G HA3 0.605 4.565 3.960 0.001 0.000 0.333 127 G C -0.370 174.500 174.900 -0.048 0.000 1.168 127 G CA -0.607 44.452 45.100 -0.069 0.000 1.064 127 G HN 0.977 nan 8.290 nan 0.000 0.479 128 I N 0.415 120.974 120.570 -0.018 0.000 2.836 128 I HA 0.551 4.722 4.170 0.001 0.000 0.285 128 I C 0.734 176.848 176.117 -0.005 0.000 1.174 128 I CA -0.376 60.909 61.300 -0.026 0.000 1.405 128 I CB 1.536 39.497 38.000 -0.065 0.000 1.385 128 I HN 0.242 nan 8.210 nan 0.000 0.594 129 S N 2.169 117.863 115.700 -0.009 0.000 2.417 129 S HA 0.488 4.958 4.470 0.001 0.000 0.189 129 S C -0.732 173.868 174.600 0.000 0.000 1.005 129 S CA -0.328 57.876 58.200 0.005 0.000 1.116 129 S CB 0.035 63.242 63.200 0.013 0.000 1.343 129 S HN 1.063 nan 8.310 nan 0.000 0.406 130 T N 2.406 116.958 114.554 -0.003 0.000 2.982 130 T HA 0.383 4.733 4.350 0.001 0.000 0.321 130 T C 0.484 175.183 174.700 -0.000 0.000 1.229 130 T CA -0.485 61.613 62.100 -0.003 0.000 1.044 130 T CB 0.975 69.839 68.868 -0.007 0.000 1.184 130 T HN 0.561 nan 8.240 nan 0.000 0.477 131 N N 2.057 120.758 118.700 0.002 0.000 2.461 131 N HA 0.030 4.770 4.740 0.001 0.000 0.188 131 N C 0.437 175.949 175.510 0.002 0.000 1.134 131 N CA 0.555 53.607 53.050 0.005 0.000 0.878 131 N CB 0.114 38.605 38.487 0.005 0.000 0.972 131 N HN 0.677 nan 8.380 nan 0.000 0.456 132 D N -1.809 118.590 120.400 -0.002 0.000 2.501 132 D HA 0.284 4.925 4.640 0.001 0.000 0.224 132 D C 1.219 177.513 176.300 -0.010 0.000 1.202 132 D CA -0.188 53.810 54.000 -0.004 0.000 0.829 132 D CB -0.097 40.701 40.800 -0.003 0.000 1.023 132 D HN 0.157 nan 8.370 nan 0.000 0.499 133 A N 0.725 123.536 122.820 -0.015 0.000 1.940 133 A HA -0.065 4.256 4.320 0.001 0.000 0.219 133 A C 2.017 179.585 177.584 -0.026 0.000 1.176 133 A CA 0.996 53.013 52.037 -0.033 0.000 0.631 133 A CB -0.585 18.383 19.000 -0.054 0.000 0.814 133 A HN 0.355 nan 8.150 nan 0.000 0.446 134 L N -1.362 119.857 121.223 -0.008 0.000 2.592 134 L HA 0.209 4.549 4.340 0.001 0.000 0.227 134 L C 1.797 178.665 176.870 -0.003 0.000 1.127 134 L CA 0.069 54.909 54.840 -0.001 0.000 0.884 134 L CB -0.140 41.926 42.059 0.013 0.000 1.065 134 L HN 0.464 nan 8.230 nan 0.000 0.457 135 G N -0.223 108.574 108.800 -0.005 0.000 3.387 135 G HA2 0.169 4.130 3.960 0.001 0.000 0.195 135 G HA3 0.169 4.130 3.960 0.001 0.000 0.195 135 G C 0.890 175.785 174.900 -0.008 0.000 1.853 135 G CA -0.402 44.695 45.100 -0.005 0.000 0.879 135 G HN -0.003 nan 8.290 nan 0.000 0.651 136 L N 0.636 121.855 121.223 -0.007 0.000 2.201 136 L HA 0.008 4.349 4.340 0.001 0.000 0.212 136 L C 2.305 179.169 176.870 -0.010 0.000 1.105 136 L CA 0.506 55.342 54.840 -0.008 0.000 0.775 136 L CB -0.099 41.957 42.059 -0.005 0.000 0.913 136 L HN 0.262 nan 8.230 nan 0.000 0.440 137 N N 0.103 118.796 118.700 -0.011 0.000 2.467 137 N HA -0.046 4.694 4.740 0.001 0.000 0.184 137 N C 1.767 177.261 175.510 -0.025 0.000 1.106 137 N CA 0.830 53.872 53.050 -0.014 0.000 0.892 137 N CB 0.193 38.673 38.487 -0.012 0.000 0.969 137 N HN 0.315 nan 8.380 nan 0.000 0.454 138 G N 2.015 110.798 108.800 -0.027 0.000 2.476 138 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 138 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 138 G C 1.568 176.443 174.900 -0.042 0.000 1.164 138 G CA 0.969 46.047 45.100 -0.036 0.000 0.768 138 G HN 0.494 nan 8.290 nan 0.000 0.560 139 I N -1.446 119.104 120.570 -0.033 0.000 2.394 139 I HA -0.076 4.095 4.170 0.001 0.000 0.251 139 I C 2.196 178.289 176.117 -0.041 0.000 1.136 139 I CA 1.367 62.646 61.300 -0.036 0.000 1.425 139 I CB -0.387 37.596 38.000 -0.029 0.000 1.079 139 I HN -0.062 nan 8.210 nan 0.000 0.425 140 N N 2.124 120.805 118.700 -0.032 0.000 2.106 140 N HA 0.074 4.814 4.740 0.001 0.000 0.188 140 N C 1.228 176.727 175.510 -0.019 0.000 1.029 140 N CA 0.931 53.964 53.050 -0.028 0.000 0.848 140 N CB -0.244 38.237 38.487 -0.010 0.000 1.007 140 N HN 0.358 nan 8.380 nan 0.000 0.423 147 T N 2.041 116.544 114.554 -0.084 0.000 2.882 147 T HA 0.355 4.706 4.350 0.001 0.000 0.287 147 T C 0.103 174.725 174.700 -0.129 0.000 0.992 147 T CA -0.188 61.850 62.100 -0.102 0.000 1.076 147 T CB 0.988 69.778 68.868 -0.130 0.000 0.961 147 T HN 0.326 nan 8.240 nan 0.000 0.490 148 K N 3.195 123.537 120.400 -0.097 0.000 2.484 148 K HA -0.012 4.309 4.320 0.001 0.000 0.280 148 K C 0.513 177.040 176.600 -0.123 0.000 1.013 148 K CA 0.097 56.331 56.287 -0.088 0.000 1.029 148 K CB 0.114 32.592 32.500 -0.037 0.000 0.902 148 K HN 0.577 nan 8.250 nan 0.000 0.481 149 N N 0.557 119.154 118.700 -0.172 0.000 2.925 149 N HA -0.197 4.544 4.740 0.001 0.000 0.244 149 N C -0.807 174.557 175.510 -0.243 0.000 1.000 149 N CA 1.037 54.028 53.050 -0.098 0.000 0.895 149 N CB -1.169 37.338 38.487 0.035 0.000 1.119 149 N HN 0.482 nan 8.380 nan 0.000 0.569 150 I N 0.815 121.077 120.570 -0.514 0.000 2.433 150 I HA 0.393 4.563 4.170 0.001 0.000 0.292 150 I C -0.580 175.197 176.117 -0.566 0.000 1.001 150 I CA -0.698 60.406 61.300 -0.327 0.000 1.119 150 I CB 1.147 39.071 38.000 -0.127 0.000 1.289 150 I HN -0.126 nan 8.210 nan 0.000 0.438 151 Y N 4.723 125.077 120.300 0.090 0.000 2.553 151 Y HA 0.542 5.093 4.550 0.001 0.000 0.347 151 Y C -0.806 175.155 175.900 0.102 0.000 1.019 151 Y CA -0.830 57.373 58.100 0.173 0.000 1.032 151 Y CB 1.890 40.418 38.460 0.114 0.000 1.284 151 Y HN 0.256 nan 8.280 nan 0.000 0.466 152 F N 2.277 122.385 119.950 0.264 0.000 2.458 152 F HA 0.518 5.045 4.527 0.001 0.000 0.336 152 F C 0.052 176.004 175.800 0.252 0.000 1.114 152 F CA -1.071 57.075 58.000 0.244 0.000 0.987 152 F CB 1.033 40.237 39.000 0.341 0.000 1.130 152 F HN 0.243 nan 8.300 nan 0.000 0.458 153 I N 5.509 126.250 120.570 0.285 0.000 2.683 153 I HA 0.057 4.228 4.170 0.001 0.000 0.286 153 I C -2.028 174.315 176.117 0.376 0.000 1.175 153 I CA -1.489 59.958 61.300 0.244 0.000 1.429 153 I CB 0.210 38.288 38.000 0.130 0.000 1.371 153 I HN 0.291 nan 8.210 nan 0.000 0.569 154 P HA 0.013 nan 4.420 nan 0.000 0.265 154 P C -0.923 176.508 177.300 0.219 0.000 1.187 154 P CA 0.442 63.648 63.100 0.176 0.000 0.766 154 P CB 0.321 32.108 31.700 0.145 0.000 0.820 155 F N 0.142 120.159 119.950 0.112 0.000 2.692 155 F HA 0.937 5.465 4.527 0.001 0.000 0.320 155 F C -0.096 175.737 175.800 0.056 0.000 1.123 155 F CA -0.926 57.129 58.000 0.091 0.000 0.961 155 F CB 1.040 40.111 39.000 0.119 0.000 1.383 155 F HN 0.502 nan 8.300 nan 0.000 0.483 156 G N -0.250 108.745 108.800 0.325 0.000 2.495 156 G HA2 0.407 4.368 3.960 0.001 0.000 0.294 156 G HA3 0.407 4.368 3.960 0.001 0.000 0.294 156 G C -2.379 172.627 174.900 0.177 0.000 1.397 156 G CA -1.133 44.073 45.100 0.178 0.000 0.790 156 G HN 0.770 nan 8.290 nan 0.000 0.486 157 Q N 0.484 120.352 119.800 0.113 0.000 2.296 157 Q HA 0.181 4.521 4.340 0.001 0.000 0.262 157 Q C 0.374 176.416 176.000 0.069 0.000 0.981 157 Q CA -0.175 55.680 55.803 0.086 0.000 0.905 157 Q CB 1.393 30.168 28.738 0.061 0.000 1.186 157 Q HN 0.696 nan 8.270 nan 0.000 0.399 158 D N 1.384 121.822 120.400 0.065 0.000 2.305 158 D HA -0.086 4.554 4.640 0.001 0.000 0.206 158 D C 0.030 176.356 176.300 0.042 0.000 0.974 158 D CA 0.494 54.527 54.000 0.055 0.000 0.871 158 D CB 0.375 41.208 40.800 0.055 0.000 0.947 158 D HN 0.281 nan 8.370 nan 0.000 0.516 159 N N 0.053 118.775 118.700 0.037 0.000 2.839 159 N HA 0.147 4.888 4.740 0.001 0.000 0.230 159 N C -2.468 173.057 175.510 0.026 0.000 1.388 159 N CA -1.064 52.004 53.050 0.029 0.000 0.747 159 N CB 1.688 40.191 38.487 0.026 0.000 1.411 159 N HN -0.267 nan 8.380 nan 0.000 0.556 160 P HA -0.061 nan 4.420 nan 0.000 0.221 160 P C 1.129 178.440 177.300 0.017 0.000 1.150 160 P CA 1.088 64.201 63.100 0.023 0.000 0.800 160 P CB 0.595 32.308 31.700 0.022 0.000 0.787 161 Q N -0.861 118.948 119.800 0.016 0.000 2.137 161 Q HA 0.001 4.341 4.340 0.001 0.000 0.198 161 Q C 2.073 178.080 176.000 0.012 0.000 0.960 161 Q CA 1.143 56.954 55.803 0.013 0.000 0.847 161 Q CB -0.811 27.934 28.738 0.012 0.000 0.915 161 Q HN 0.206 nan 8.270 nan 0.000 0.448 162 V N 0.514 120.436 119.914 0.013 0.000 2.795 162 V HA -0.002 4.118 4.120 0.001 0.000 0.243 162 V C 0.521 176.622 176.094 0.012 0.000 1.069 162 V CA 0.950 63.258 62.300 0.012 0.000 1.089 162 V CB 0.168 31.999 31.823 0.012 0.000 0.756 162 V HN 0.182 nan 8.190 nan 0.000 0.471 163 K N 1.094 121.503 120.400 0.015 0.000 2.682 163 K HA 0.289 4.610 4.320 0.001 0.000 0.189 163 K C -2.215 174.395 176.600 0.017 0.000 1.062 163 K CA -1.502 54.794 56.287 0.015 0.000 0.997 163 K CB 1.455 33.965 32.500 0.016 0.000 1.405 163 K HN 0.181 nan 8.250 nan 0.000 0.588 164 P HA -0.123 nan 4.420 nan 0.000 0.222 164 P C 0.201 177.512 177.300 0.018 0.000 1.147 164 P CA 1.048 64.158 63.100 0.017 0.000 0.790 164 P CB 0.282 31.990 31.700 0.013 0.000 0.780 165 N N -0.994 117.715 118.700 0.015 0.000 2.336 165 N HA 0.008 4.749 4.740 0.001 0.000 0.189 165 N C 0.379 175.898 175.510 0.016 0.000 1.113 165 N CA 0.301 53.359 53.050 0.014 0.000 0.858 165 N CB -0.158 38.333 38.487 0.007 0.000 0.970 165 N HN 0.035 nan 8.380 nan 0.000 0.471 166 S N 0.838 116.551 115.700 0.022 0.000 2.499 166 S HA 0.428 4.899 4.470 0.001 0.000 0.275 166 S C -0.287 174.338 174.600 0.041 0.000 1.257 166 S CA -0.473 57.742 58.200 0.024 0.000 1.050 166 S CB 0.151 63.367 63.200 0.026 0.000 0.937 166 S HN 0.094 nan 8.310 nan 0.000 0.490 167 L N 5.156 126.399 121.223 0.034 0.000 2.346 167 L HA 0.734 5.075 4.340 0.001 0.000 0.276 167 L C -1.027 175.877 176.870 0.055 0.000 1.006 167 L CA -0.927 53.953 54.840 0.067 0.000 0.817 167 L CB 2.099 44.172 42.059 0.024 0.000 1.272 167 L HN 0.372 nan 8.230 nan 0.000 0.421 168 V N 1.471 121.453 119.914 0.113 0.000 2.760 168 V HA 0.589 4.710 4.120 0.001 0.000 0.309 168 V C 0.107 176.307 176.094 0.177 0.000 1.077 168 V CA -0.785 61.578 62.300 0.104 0.000 0.910 168 V CB 1.913 33.782 31.823 0.076 0.000 1.008 168 V HN 0.873 nan 8.190 nan 0.000 0.424 169 A N 4.057 126.978 122.820 0.169 0.000 2.386 169 A HA 0.609 4.929 4.320 0.001 0.000 0.248 169 A C 0.360 178.032 177.584 0.147 0.000 1.082 169 A CA -0.017 52.148 52.037 0.213 0.000 0.789 169 A CB 0.315 19.419 19.000 0.172 0.000 1.025 169 A HN 0.913 nan 8.150 nan 0.000 0.490 173 A N 1.468 124.316 122.820 0.046 0.000 2.252 173 A HA 0.134 4.454 4.320 0.001 0.000 0.207 173 A C 1.880 179.435 177.584 -0.048 0.000 1.194 173 A CA 0.188 52.227 52.037 0.004 0.000 0.809 173 A CB -0.430 18.623 19.000 0.088 0.000 0.814 173 A HN 0.263 nan 8.150 nan 0.000 0.482 174 L N 0.065 121.284 121.223 -0.007 0.000 2.017 174 L HA -0.060 4.280 4.340 0.001 0.000 0.208 174 L C -0.768 176.073 176.870 -0.048 0.000 1.073 174 L CA 1.830 56.652 54.840 -0.030 0.000 0.745 174 L CB -0.645 41.411 42.059 -0.006 0.000 0.894 174 L HN 0.202 nan 8.230 nan 0.000 0.432 175 P HA -0.135 nan 4.420 nan 0.000 0.216 175 P C 1.091 178.436 177.300 0.075 0.000 1.153 175 P CA 1.270 64.443 63.100 0.121 0.000 0.848 175 P CB 0.084 31.909 31.700 0.208 0.000 0.787 176 E N -1.029 119.086 120.200 -0.140 0.000 2.085 176 E HA -0.136 4.214 4.350 0.001 0.000 0.194 176 E C 1.946 178.279 176.600 -0.446 0.000 0.994 176 E CA 1.695 57.855 56.400 -0.401 0.000 0.801 176 E CB -1.373 27.807 29.700 -0.866 0.000 0.743 176 E HN 0.220 nan 8.360 nan 0.000 0.453 177 T N 0.732 115.076 114.554 -0.349 0.000 2.746 177 T HA -0.090 4.260 4.350 0.001 0.000 0.267 177 T C 1.902 176.550 174.700 -0.086 0.000 1.039 177 T CA 0.990 63.010 62.100 -0.133 0.000 1.142 177 T CB -0.218 68.640 68.868 -0.017 0.000 0.866 177 T HN 0.109 nan 8.240 nan 0.000 0.444 178 I N 0.933 121.454 120.570 -0.082 0.000 2.179 178 I HA -0.150 4.020 4.170 0.001 0.000 0.242 178 I C 2.808 178.935 176.117 0.016 0.000 1.088 178 I CA 1.345 62.592 61.300 -0.088 0.000 1.357 178 I CB -0.432 37.424 38.000 -0.241 0.000 1.051 178 I HN 0.324 nan 8.210 nan 0.000 0.409 179 E N 1.357 121.640 120.200 0.139 0.000 2.085 179 E HA -0.257 4.094 4.350 0.001 0.000 0.194 179 E C 2.237 178.851 176.600 0.023 0.000 0.994 179 E CA 1.530 58.020 56.400 0.149 0.000 0.801 179 E CB 0.039 29.783 29.700 0.074 0.000 0.743 179 E HN 0.501 nan 8.360 nan 0.000 0.453 180 A N 0.984 123.793 122.820 -0.018 0.000 1.929 180 A HA 0.044 4.364 4.320 0.001 0.000 0.216 180 A C 2.352 179.813 177.584 -0.205 0.000 1.176 180 A CA 1.394 53.410 52.037 -0.035 0.000 0.628 180 A CB -0.519 18.531 19.000 0.084 0.000 0.816 180 A HN 0.376 nan 8.150 nan 0.000 0.444 181 A N -0.010 122.612 122.820 -0.330 0.000 1.933 181 A HA -0.069 4.251 4.320 0.001 0.000 0.218 181 A C 2.083 179.467 177.584 -0.334 0.000 1.175 181 A CA 1.476 53.108 52.037 -0.675 0.000 0.628 181 A CB -0.628 18.071 19.000 -0.502 0.000 0.814 181 A HN 0.472 nan 8.150 nan 0.000 0.444 182 L N -1.328 119.811 121.223 -0.140 0.000 2.265 182 L HA -0.112 4.229 4.340 0.001 0.000 0.215 182 L C 2.383 179.233 176.870 -0.035 0.000 1.117 182 L CA 0.957 55.770 54.840 -0.044 0.000 0.782 182 L CB -0.297 41.780 42.059 0.029 0.000 0.914 182 L HN 0.330 nan 8.230 nan 0.000 0.441 183 R N -0.192 120.274 120.500 -0.056 0.000 2.334 183 R HA 0.128 4.468 4.340 0.001 0.000 0.220 183 R C 1.050 177.334 176.300 -0.028 0.000 0.917 183 R CA 0.545 56.629 56.100 -0.027 0.000 1.073 183 R CB 0.329 30.619 30.300 -0.016 0.000 1.056 183 R HN 0.392 nan 8.270 nan 0.000 0.506 184 G N 1.051 109.809 108.800 -0.069 0.000 2.137 184 G HA2 -0.214 3.747 3.960 0.001 0.000 0.237 184 G HA3 -0.214 3.747 3.960 0.001 0.000 0.237 184 G C -0.252 174.671 174.900 0.038 0.000 1.002 184 G CA -0.155 44.961 45.100 0.026 0.000 0.702 184 G HN 0.193 nan 8.290 nan 0.000 0.515 185 Q N -0.773 118.935 119.800 -0.155 0.000 2.394 185 Q HA 0.574 4.914 4.340 0.001 0.000 0.273 185 Q C -0.303 175.643 176.000 -0.090 0.000 1.089 185 Q CA -1.030 54.766 55.803 -0.012 0.000 0.812 185 Q CB 1.799 30.544 28.738 0.012 0.000 1.353 185 Q HN 0.325 nan 8.270 nan 0.000 0.438 186 Q N 1.557 121.497 119.800 0.233 0.000 2.293 186 Q HA 0.114 4.455 4.340 0.001 0.000 0.263 186 Q C -1.512 174.599 176.000 0.186 0.000 1.002 186 Q CA -0.015 55.975 55.803 0.312 0.000 0.910 186 Q CB 0.196 29.127 28.738 0.321 0.000 1.185 186 Q HN 0.484 nan 8.270 nan 0.000 0.401 187 Y N 3.942 124.282 120.300 0.067 0.000 2.497 187 Y HA 0.214 4.765 4.550 0.001 0.000 0.334 187 Y C -0.589 175.336 175.900 0.042 0.000 1.199 187 Y CA 0.474 58.598 58.100 0.040 0.000 1.425 187 Y CB 0.683 39.165 38.460 0.036 0.000 1.291 187 Y HN 0.542 nan 8.280 nan 0.000 0.562 188 Q N 6.607 126.039 119.800 -0.613 0.000 2.394 188 Q HA 0.390 4.730 4.340 0.001 0.000 0.273 188 Q C -2.533 173.110 176.000 -0.594 0.000 1.089 188 Q CA -2.115 53.429 55.803 -0.432 0.000 0.812 188 Q CB 1.667 30.261 28.738 -0.239 0.000 1.353 188 Q HN 0.590 nan 8.270 nan 0.000 0.438 189 P HA 0.078 nan 4.420 nan 0.000 0.276 189 P C 0.481 177.674 177.300 -0.178 0.000 1.235 189 P CA -0.142 62.834 63.100 -0.207 0.000 0.772 189 P CB 1.153 32.763 31.700 -0.150 0.000 0.871 190 V N 3.429 123.244 119.914 -0.165 0.000 2.951 190 V HA -0.022 4.098 4.120 0.001 0.000 0.255 190 V C 0.641 176.484 176.094 -0.419 0.000 1.088 190 V CA 0.942 63.132 62.300 -0.183 0.000 1.109 190 V CB -0.297 31.460 31.823 -0.110 0.000 0.724 190 V HN 0.298 nan 8.190 nan 0.000 0.471 191 L N 1.956 122.963 121.223 -0.359 0.000 2.265 191 L HA 0.558 4.898 4.340 0.001 0.000 0.289 191 L C -0.218 176.525 176.870 -0.212 0.000 1.033 191 L CA -0.304 54.298 54.840 -0.397 0.000 0.814 191 L CB 1.092 42.983 42.059 -0.279 0.000 1.203 191 L HN 0.288 nan 8.230 nan 0.000 0.423 192 I N -0.506 119.964 120.570 -0.167 0.000 3.170 192 I HA 0.623 4.794 4.170 0.001 0.000 0.312 192 I C -0.328 175.773 176.117 -0.027 0.000 1.085 192 I CA -0.783 60.478 61.300 -0.066 0.000 0.999 192 I CB 1.234 39.222 38.000 -0.021 0.000 1.233 192 I HN 0.276 nan 8.210 nan 0.000 0.467 193 E N 2.263 122.461 120.200 -0.003 0.000 2.081 193 E HA 0.273 4.623 4.350 0.001 0.000 0.281 193 E C -0.903 175.715 176.600 0.030 0.000 0.986 193 E CA -0.722 55.685 56.400 0.013 0.000 0.796 193 E CB 1.095 30.800 29.700 0.009 0.000 1.085 193 E HN 0.338 nan 8.360 nan 0.000 0.398 194 K N 1.890 122.315 120.400 0.043 0.000 2.379 194 K HA 0.228 4.549 4.320 0.001 0.000 0.284 194 K C 0.925 177.552 176.600 0.045 0.000 1.044 194 K CA 0.191 56.510 56.287 0.053 0.000 0.974 194 K CB -0.315 32.226 32.500 0.069 0.000 0.962 194 K HN 0.553 nan 8.250 nan 0.000 0.474 195 F N 0.000 119.977 119.950 0.045 0.000 2.286 195 F HA 0.000 4.527 4.527 0.001 0.000 0.279 195 F CA 0.000 58.024 58.000 0.040 0.000 1.383 195 F CB 0.000 39.024 39.000 0.041 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574