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 2afv_1_B DATA FIRST_RESID 4 DATA SEQUENCE MRQITNLGRN IENKSFSIID EEAGPHSFAQ EEWEVVRRII HATADFDYKN DATA SEQUENCE ITKIHPQAID SGIQALKKGC PIVCDVQMIL SGLNPERLKV YGCKTYCFIS DATA SEQUENCE DEDVIENAKR KNSTRAIESI QKANSFNLLN ESIIVIGNAP TALLEIEKLI DATA SEQUENCE RQEGIKPALI VGVPVGFVSA KESKESILKL EYYNVTSIPY ILTMGRKGGS DATA SEQUENCE TIAVAILHAL LLLSSKR 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.257 176.300 -0.071 0.000 1.140 4 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 4 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 5 R N 1.355 121.816 120.500 -0.066 0.000 3.737 5 R HA 0.216 4.556 4.340 -0.000 0.000 0.240 5 R C -2.134 174.130 176.300 -0.060 0.000 1.044 5 R CA -0.223 55.832 56.100 -0.075 0.000 1.164 5 R CB 1.208 31.454 30.300 -0.090 0.000 1.244 5 R HN 0.506 nan 8.270 nan 0.000 0.537 6 Q N 4.714 124.480 119.800 -0.057 0.000 2.430 6 Q HA 0.506 4.846 4.340 -0.000 0.000 0.245 6 Q C -0.737 175.237 176.000 -0.045 0.000 1.021 6 Q CA -0.299 55.477 55.803 -0.045 0.000 0.867 6 Q CB 1.672 30.387 28.738 -0.038 0.000 1.210 6 Q HN 0.472 nan 8.270 nan 0.000 0.487 7 I N 1.342 121.887 120.570 -0.043 0.000 2.627 7 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 7 I C -0.511 175.584 176.117 -0.038 0.000 1.202 7 I CA -0.366 60.909 61.300 -0.042 0.000 1.050 7 I CB 2.055 40.025 38.000 -0.050 0.000 1.264 7 I HN 0.429 nan 8.210 nan 0.000 0.429 8 T N 5.665 120.199 114.554 -0.033 0.000 2.854 8 T HA -0.024 4.326 4.350 -0.000 0.000 0.336 8 T C 1.305 175.985 174.700 -0.033 0.000 1.095 8 T CA -0.025 62.057 62.100 -0.030 0.000 1.118 8 T CB 0.223 69.075 68.868 -0.026 0.000 1.025 8 T HN 0.603 nan 8.240 nan 0.000 0.549 9 N N 0.352 119.035 118.700 -0.029 0.000 2.309 9 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 9 N C 1.725 177.215 175.510 -0.033 0.000 1.018 9 N CA 0.461 53.493 53.050 -0.030 0.000 0.876 9 N CB -0.270 38.203 38.487 -0.023 0.000 0.972 9 N HN 0.400 nan 8.380 nan 0.000 0.434 10 L N 1.133 122.338 121.223 -0.030 0.000 2.005 10 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 10 L C 2.194 179.040 176.870 -0.040 0.000 1.072 10 L CA 1.788 56.610 54.840 -0.030 0.000 0.744 10 L CB -1.208 40.837 42.059 -0.024 0.000 0.895 10 L HN 0.057 nan 8.230 nan 0.000 0.433 11 G N -1.173 107.602 108.800 -0.041 0.000 2.442 11 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 11 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 11 G C 1.767 176.622 174.900 -0.075 0.000 1.141 11 G CA 1.400 46.470 45.100 -0.050 0.000 0.763 11 G HN 0.572 nan 8.290 nan 0.000 0.554 12 R N 0.088 120.546 120.500 -0.071 0.000 2.115 12 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 12 R C 2.404 178.645 176.300 -0.100 0.000 1.111 12 R CA 2.088 58.135 56.100 -0.088 0.000 0.976 12 R CB -2.030 28.233 30.300 -0.061 0.000 0.870 12 R HN 0.658 nan 8.270 nan 0.000 0.445 13 N N 1.087 119.743 118.700 -0.073 0.000 2.171 13 N HA 0.046 4.785 4.740 -0.000 0.000 0.184 13 N C 2.153 177.613 175.510 -0.083 0.000 1.021 13 N CA 1.367 54.377 53.050 -0.065 0.000 0.854 13 N CB -0.327 38.136 38.487 -0.041 0.000 0.994 13 N HN 0.544 nan 8.380 nan 0.000 0.426 14 I N 0.312 120.834 120.570 -0.081 0.000 2.286 14 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 14 I C 2.540 178.571 176.117 -0.143 0.000 1.115 14 I CA 1.368 62.621 61.300 -0.078 0.000 1.392 14 I CB -0.177 37.792 38.000 -0.052 0.000 1.065 14 I HN 0.499 nan 8.210 nan 0.000 0.418 15 E N 1.225 121.286 120.200 -0.232 0.000 2.046 15 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 15 E C 1.844 178.024 176.600 -0.699 0.000 0.982 15 E CA 1.033 57.127 56.400 -0.511 0.000 0.800 15 E CB 0.111 29.493 29.700 -0.531 0.000 0.756 15 E HN 0.434 nan 8.360 nan 0.000 0.449 16 N N 0.835 119.301 118.700 -0.391 0.000 2.381 16 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 16 N C 1.501 176.941 175.510 -0.117 0.000 1.025 16 N CA 0.742 53.658 53.050 -0.223 0.000 0.888 16 N CB -0.093 38.343 38.487 -0.084 0.000 0.965 16 N HN 0.162 nan 8.380 nan 0.000 0.438 17 K N 0.439 120.766 120.400 -0.121 0.000 2.167 17 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 17 K C 1.887 178.479 176.600 -0.013 0.000 1.052 17 K CA 0.615 56.878 56.287 -0.039 0.000 0.956 17 K CB 0.224 32.704 32.500 -0.032 0.000 0.735 17 K HN -0.040 nan 8.250 nan 0.000 0.451 18 S N 0.266 115.914 115.700 -0.088 0.000 2.357 18 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 18 S C 1.562 176.250 174.600 0.146 0.000 1.031 18 S CA 0.870 59.079 58.200 0.014 0.000 0.982 18 S CB -0.278 62.929 63.200 0.011 0.000 0.853 18 S HN 0.287 nan 8.310 nan 0.000 0.458 19 F N 2.004 121.930 119.950 -0.040 0.000 2.126 19 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 19 F C 2.789 178.631 175.800 0.069 0.000 1.096 19 F CA 0.678 58.659 58.000 -0.031 0.000 1.255 19 F CB -0.414 38.531 39.000 -0.093 0.000 0.997 19 F HN 0.182 nan 8.300 nan 0.000 0.479 20 S N 0.899 116.748 115.700 0.248 0.000 2.368 20 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 20 S C 1.863 176.581 174.600 0.196 0.000 1.030 20 S CA 1.266 59.581 58.200 0.193 0.000 0.999 20 S CB -0.496 62.778 63.200 0.124 0.000 0.844 20 S HN 0.286 nan 8.310 nan 0.000 0.459 21 I N 1.364 122.046 120.570 0.186 0.000 2.179 21 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 21 I C 2.113 178.400 176.117 0.284 0.000 1.088 21 I CA 1.182 62.598 61.300 0.195 0.000 1.357 21 I CB -0.477 37.628 38.000 0.175 0.000 1.051 21 I HN 0.226 nan 8.210 nan 0.000 0.409 22 I N 0.698 121.473 120.570 0.342 0.000 2.163 22 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 22 I C 2.189 178.608 176.117 0.502 0.000 1.085 22 I CA 1.414 62.987 61.300 0.454 0.000 1.347 22 I CB -0.569 37.602 38.000 0.285 0.000 1.044 22 I HN 0.275 nan 8.210 nan 0.000 0.408 23 D N 0.628 121.285 120.400 0.429 0.000 2.087 23 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 23 D C 2.092 178.576 176.300 0.306 0.000 0.993 23 D CA 1.197 55.469 54.000 0.454 0.000 0.828 23 D CB -0.412 40.606 40.800 0.363 0.000 0.968 23 D HN 0.256 nan 8.370 nan 0.000 0.448 24 E N 1.047 121.382 120.200 0.225 0.000 2.114 24 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 24 E C 1.915 178.591 176.600 0.126 0.000 1.008 24 E CA 1.157 57.643 56.400 0.143 0.000 0.810 24 E CB -0.001 29.769 29.700 0.117 0.000 0.739 24 E HN 0.417 nan 8.360 nan 0.000 0.456 25 E N -0.295 120.004 120.200 0.165 0.000 2.015 25 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 25 E C 2.088 178.709 176.600 0.036 0.000 0.991 25 E CA 0.817 57.243 56.400 0.044 0.000 0.802 25 E CB -0.209 29.458 29.700 -0.055 0.000 0.759 25 E HN 0.279 nan 8.360 nan 0.000 0.447 26 A N 0.990 123.980 122.820 0.284 0.000 1.929 26 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 26 A C 1.439 179.132 177.584 0.181 0.000 1.211 26 A CA 2.304 54.569 52.037 0.381 0.000 0.657 26 A CB -1.201 18.218 19.000 0.698 0.000 0.827 26 A HN 0.513 nan 8.150 nan 0.000 0.462 27 G N -2.399 106.472 108.800 0.119 0.000 2.545 27 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 27 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 27 G C -2.854 172.016 174.900 -0.048 0.000 1.314 27 G CA -0.363 44.753 45.100 0.026 0.000 0.906 27 G HN 0.582 nan 8.290 nan 0.000 0.563 28 P HA 0.518 nan 4.420 nan 0.000 0.275 28 P C -0.246 176.977 177.300 -0.128 0.000 1.227 28 P CA 0.372 63.358 63.100 -0.190 0.000 0.781 28 P CB 0.850 32.471 31.700 -0.133 0.000 0.906 29 H N -1.759 117.209 119.070 -0.169 0.000 3.043 29 H HA 0.691 5.246 4.556 -0.000 0.000 0.302 29 H C -0.106 175.151 175.328 -0.118 0.000 1.506 29 H CA -0.843 55.142 56.048 -0.104 0.000 1.282 29 H CB 0.480 30.174 29.762 -0.113 0.000 1.914 29 H HN 0.147 nan 8.280 nan 0.000 0.625 30 S N -0.721 115.076 115.700 0.161 0.000 2.741 30 S HA 0.357 4.827 4.470 -0.000 0.000 0.247 30 S C -0.940 173.587 174.600 -0.122 0.000 1.050 30 S CA -0.680 57.485 58.200 -0.058 0.000 1.025 30 S CB -0.907 62.165 63.200 -0.214 0.000 0.897 30 S HN 0.320 nan 8.310 nan 0.000 0.508 31 F N 1.844 122.004 119.950 0.350 0.000 2.450 31 F HA 0.809 5.336 4.527 -0.000 0.000 0.328 31 F C 0.871 176.800 175.800 0.215 0.000 1.068 31 F CA -0.962 57.141 58.000 0.172 0.000 1.007 31 F CB 0.788 39.832 39.000 0.073 0.000 1.251 31 F HN 0.223 nan 8.300 nan 0.000 0.492 32 A N 0.604 123.637 122.820 0.355 0.000 2.287 32 A HA 0.534 4.854 4.320 -0.000 0.000 0.273 32 A C 1.106 178.851 177.584 0.269 0.000 1.091 32 A CA 0.266 52.444 52.037 0.235 0.000 0.817 32 A CB 0.058 19.148 19.000 0.150 0.000 1.069 32 A HN 0.943 nan 8.150 nan 0.000 0.492 33 Q N 0.013 119.934 119.800 0.200 0.000 2.014 33 Q HA -0.259 4.081 4.340 -0.000 0.000 0.207 33 Q C 1.787 177.886 176.000 0.166 0.000 0.993 33 Q CA 2.627 58.550 55.803 0.200 0.000 0.850 33 Q CB -1.183 27.632 28.738 0.129 0.000 0.916 33 Q HN 0.942 nan 8.270 nan 0.000 0.417 34 E N -0.172 120.092 120.200 0.107 0.000 2.085 34 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 34 E C 2.168 178.790 176.600 0.037 0.000 0.994 34 E CA 1.395 57.830 56.400 0.057 0.000 0.801 34 E CB -0.025 29.702 29.700 0.044 0.000 0.743 34 E HN 0.832 nan 8.360 nan 0.000 0.453 35 E N 0.096 120.348 120.200 0.087 0.000 2.047 35 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 35 E C 1.879 178.439 176.600 -0.067 0.000 0.987 35 E CA 0.680 57.113 56.400 0.055 0.000 0.799 35 E CB -0.415 29.410 29.700 0.208 0.000 0.752 35 E HN 0.459 nan 8.360 nan 0.000 0.449 36 W N 2.569 123.757 121.300 -0.186 0.000 2.308 36 W HA -0.278 4.382 4.660 -0.000 0.000 0.301 36 W C 1.420 177.734 176.519 -0.342 0.000 1.220 36 W CA 1.542 58.661 57.345 -0.375 0.000 1.240 36 W CB 0.058 29.405 29.460 -0.187 0.000 1.142 36 W HN 0.140 nan 8.180 nan 0.000 0.521 37 E N -0.085 119.911 120.200 -0.340 0.000 2.160 37 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 37 E C 2.023 178.303 176.600 -0.534 0.000 0.991 37 E CA 1.781 57.893 56.400 -0.481 0.000 0.810 37 E CB -0.397 29.156 29.700 -0.245 0.000 0.742 37 E HN 0.220 nan 8.360 nan 0.000 0.466 38 V N 0.759 120.426 119.914 -0.412 0.000 2.323 38 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 38 V C 2.387 178.192 176.094 -0.482 0.000 1.041 38 V CA 1.082 63.169 62.300 -0.355 0.000 1.025 38 V CB -0.352 31.334 31.823 -0.227 0.000 0.656 38 V HN 0.094 nan 8.190 nan 0.000 0.451 39 V N 0.607 120.130 119.914 -0.652 0.000 2.255 39 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 39 V C 2.630 178.219 176.094 -0.842 0.000 1.051 39 V CA 2.573 64.426 62.300 -0.746 0.000 1.018 39 V CB -0.893 30.300 31.823 -1.051 0.000 0.641 39 V HN 0.521 nan 8.190 nan 0.000 0.445 40 R N 0.219 119.936 120.500 -1.305 0.000 2.105 40 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 40 R C 2.391 178.290 176.300 -0.667 0.000 1.135 40 R CA 2.074 57.492 56.100 -1.137 0.000 0.967 40 R CB -0.289 29.168 30.300 -1.406 0.000 0.861 40 R HN 0.344 nan 8.270 nan 0.000 0.442 41 R N 0.873 121.002 120.500 -0.618 0.000 2.120 41 R HA -0.001 4.338 4.340 -0.000 0.000 0.234 41 R C 2.089 178.267 176.300 -0.203 0.000 1.123 41 R CA 1.398 57.296 56.100 -0.337 0.000 0.975 41 R CB -0.358 29.765 30.300 -0.294 0.000 0.866 41 R HN 0.368 nan 8.270 nan 0.000 0.446 42 I N -0.410 119.964 120.570 -0.327 0.000 2.286 42 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 42 I C 1.940 177.819 176.117 -0.398 0.000 1.104 42 I CA 1.053 62.124 61.300 -0.381 0.000 1.397 42 I CB -0.245 37.493 38.000 -0.437 0.000 1.072 42 I HN 0.104 nan 8.210 nan 0.000 0.417 43 I N 0.520 120.873 120.570 -0.363 0.000 2.208 43 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 43 I C 2.728 178.691 176.117 -0.257 0.000 1.097 43 I CA 1.696 62.770 61.300 -0.377 0.000 1.363 43 I CB -0.703 36.970 38.000 -0.546 0.000 1.051 43 I HN 0.306 nan 8.210 nan 0.000 0.413 44 H N 1.369 120.306 119.070 -0.221 0.000 2.387 44 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 44 H C 2.066 177.353 175.328 -0.068 0.000 1.090 44 H CA 1.690 57.709 56.048 -0.049 0.000 1.332 44 H CB 0.035 29.914 29.762 0.195 0.000 1.386 44 H HN 0.294 nan 8.280 nan 0.000 0.516 45 A N -0.766 121.914 122.820 -0.233 0.000 2.119 45 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 45 A C 2.109 179.547 177.584 -0.244 0.000 1.152 45 A CA 1.478 53.350 52.037 -0.274 0.000 0.708 45 A CB -0.395 18.489 19.000 -0.194 0.000 0.805 45 A HN 0.666 nan 8.150 nan 0.000 0.460 46 T N -6.424 107.988 114.554 -0.236 0.000 2.986 46 T HA 0.479 4.829 4.350 -0.000 0.000 0.264 46 T C 1.000 175.655 174.700 -0.074 0.000 0.964 46 T CA 1.056 63.063 62.100 -0.155 0.000 0.895 46 T CB 0.123 68.879 68.868 -0.186 0.000 1.163 46 T HN 1.658 nan 8.240 nan 0.000 0.517 47 A N 1.184 123.944 122.820 -0.099 0.000 2.829 47 A HA -0.164 4.156 4.320 -0.000 0.000 0.267 47 A C 0.194 177.821 177.584 0.071 0.000 1.370 47 A CA 1.223 53.252 52.037 -0.013 0.000 0.900 47 A CB -2.320 16.699 19.000 0.031 0.000 1.044 47 A HN 0.692 nan 8.150 nan 0.000 0.691 48 D N -1.493 118.930 120.400 0.039 0.000 2.381 48 D HA 0.587 5.227 4.640 -0.000 0.000 0.235 48 D C 0.275 176.669 176.300 0.156 0.000 1.068 48 D CA -0.585 53.524 54.000 0.181 0.000 0.832 48 D CB 0.273 41.242 40.800 0.282 0.000 1.101 48 D HN 0.120 nan 8.370 nan 0.000 0.515 49 F N 1.465 121.510 119.950 0.158 0.000 2.811 49 F HA 0.050 4.577 4.527 -0.000 0.000 0.301 49 F C 1.878 177.769 175.800 0.151 0.000 1.151 49 F CA -0.042 58.056 58.000 0.164 0.000 1.412 49 F CB 0.330 39.414 39.000 0.141 0.000 1.113 49 F HN 0.339 nan 8.300 nan 0.000 0.579 50 D N -0.863 119.666 120.400 0.215 0.000 2.224 50 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 50 D C 1.582 177.875 176.300 -0.012 0.000 0.965 50 D CA 1.143 55.175 54.000 0.054 0.000 0.852 50 D CB -0.214 40.528 40.800 -0.096 0.000 0.947 50 D HN 0.329 nan 8.370 nan 0.000 0.494 51 Y N 1.088 121.414 120.300 0.043 0.000 2.680 51 Y HA -0.062 4.488 4.550 -0.000 0.000 0.303 51 Y C 2.260 178.193 175.900 0.056 0.000 1.166 51 Y CA 0.526 58.633 58.100 0.011 0.000 1.344 51 Y CB -0.117 38.300 38.460 -0.071 0.000 1.002 51 Y HN -0.115 nan 8.280 nan 0.000 0.537 52 K N 0.302 120.853 120.400 0.250 0.000 2.296 52 K HA -0.086 4.234 4.320 -0.000 0.000 0.200 52 K C 0.650 177.483 176.600 0.388 0.000 1.048 52 K CA 1.400 57.899 56.287 0.353 0.000 0.966 52 K CB 0.103 32.871 32.500 0.447 0.000 0.754 52 K HN 0.395 nan 8.250 nan 0.000 0.466 53 N N 0.298 119.146 118.700 0.247 0.000 2.545 53 N HA 0.060 4.799 4.740 -0.000 0.000 0.190 53 N C 1.654 177.251 175.510 0.145 0.000 1.043 53 N CA 0.622 53.785 53.050 0.189 0.000 0.879 53 N CB 0.058 38.615 38.487 0.117 0.000 1.210 53 N HN 0.176 nan 8.380 nan 0.000 0.437 54 I N -1.039 119.576 120.570 0.075 0.000 3.001 54 I HA 0.082 4.252 4.170 -0.000 0.000 0.268 54 I C -0.145 176.034 176.117 0.103 0.000 1.267 54 I CA 0.622 61.942 61.300 0.033 0.000 1.472 54 I CB -0.466 37.474 38.000 -0.099 0.000 1.089 54 I HN -0.161 nan 8.210 nan 0.000 0.468 55 T N 2.763 117.430 114.554 0.189 0.000 2.814 55 T HA 0.314 4.664 4.350 -0.000 0.000 0.297 55 T C -0.228 174.656 174.700 0.307 0.000 0.956 55 T CA -0.006 62.230 62.100 0.227 0.000 1.123 55 T CB 0.852 69.827 68.868 0.178 0.000 0.902 55 T HN 0.139 nan 8.240 nan 0.000 0.528 56 K N 3.173 123.739 120.400 0.276 0.000 2.463 56 K HA 0.543 4.863 4.320 -0.000 0.000 0.255 56 K C -0.779 176.033 176.600 0.354 0.000 0.942 56 K CA -0.307 56.175 56.287 0.326 0.000 0.814 56 K CB 1.409 34.098 32.500 0.315 0.000 1.122 56 K HN 0.494 nan 8.250 nan 0.000 0.425 57 I N 3.193 123.927 120.570 0.273 0.000 2.390 57 I HA 0.190 4.359 4.170 -0.000 0.000 0.283 57 I C -0.092 175.995 176.117 -0.051 0.000 1.016 57 I CA -1.080 60.295 61.300 0.125 0.000 1.151 57 I CB 0.941 39.029 38.000 0.147 0.000 1.293 57 I HN 0.668 nan 8.210 nan 0.000 0.458 58 H N 9.216 127.961 119.070 -0.543 0.000 3.134 58 H HA -0.027 4.529 4.556 -0.000 0.000 0.326 58 H C -1.368 173.804 175.328 -0.260 0.000 1.017 58 H CA -0.144 55.505 56.048 -0.664 0.000 1.359 58 H CB 0.974 30.093 29.762 -1.072 0.000 1.300 58 H HN 0.361 nan 8.280 nan 0.000 0.596 59 P HA -0.196 nan 4.420 nan 0.000 0.219 59 P C 0.427 177.649 177.300 -0.131 0.000 1.146 59 P CA 1.260 64.191 63.100 -0.282 0.000 0.808 59 P CB 0.429 31.945 31.700 -0.306 0.000 0.779 60 Q N -1.190 118.609 119.800 -0.003 0.000 2.356 60 Q HA 0.227 4.567 4.340 -0.000 0.000 0.205 60 Q C 2.202 178.273 176.000 0.119 0.000 0.901 60 Q CA 0.490 56.373 55.803 0.133 0.000 0.938 60 Q CB -0.679 28.190 28.738 0.218 0.000 1.081 60 Q HN 0.171 nan 8.270 nan 0.000 0.517 61 A N 1.998 124.890 122.820 0.121 0.000 1.881 61 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 61 A C 1.947 179.534 177.584 0.005 0.000 1.215 61 A CA 1.706 53.755 52.037 0.019 0.000 0.648 61 A CB -0.569 18.422 19.000 -0.016 0.000 0.832 61 A HN 0.267 nan 8.150 nan 0.000 0.455 62 I N 0.357 120.931 120.570 0.007 0.000 2.142 62 I HA -0.201 3.968 4.170 -0.000 0.000 0.240 62 I C 2.065 178.179 176.117 -0.006 0.000 1.078 62 I CA 1.727 63.026 61.300 -0.001 0.000 1.343 62 I CB -1.819 36.184 38.000 0.005 0.000 1.046 62 I HN 0.349 nan 8.210 nan 0.000 0.405 63 D N 0.460 120.861 120.400 0.001 0.000 2.087 63 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 63 D C 2.309 178.600 176.300 -0.014 0.000 0.993 63 D CA 1.781 55.778 54.000 -0.005 0.000 0.828 63 D CB -0.416 40.386 40.800 0.002 0.000 0.968 63 D HN 0.176 nan 8.370 nan 0.000 0.448 64 S N -0.090 115.606 115.700 -0.005 0.000 2.380 64 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 64 S C 2.010 176.592 174.600 -0.030 0.000 1.043 64 S CA 2.006 60.198 58.200 -0.014 0.000 1.038 64 S CB -0.573 62.623 63.200 -0.008 0.000 0.872 64 S HN 0.386 nan 8.310 nan 0.000 0.456 65 G N 1.000 109.782 108.800 -0.029 0.000 2.394 65 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 65 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 65 G C 1.415 176.277 174.900 -0.065 0.000 1.176 65 G CA 0.714 45.791 45.100 -0.039 0.000 0.786 65 G HN 0.558 nan 8.290 nan 0.000 0.533 66 I N 0.471 121.003 120.570 -0.063 0.000 2.361 66 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 66 I C 2.845 178.874 176.117 -0.147 0.000 1.133 66 I CA 1.334 62.575 61.300 -0.097 0.000 1.413 66 I CB -0.193 37.774 38.000 -0.055 0.000 1.073 66 I HN 0.295 nan 8.210 nan 0.000 0.424 67 Q N 1.152 120.893 119.800 -0.097 0.000 2.016 67 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 67 Q C 2.364 178.293 176.000 -0.118 0.000 0.978 67 Q CA 1.971 57.717 55.803 -0.094 0.000 0.833 67 Q CB -0.108 28.599 28.738 -0.051 0.000 0.895 67 Q HN 0.518 nan 8.270 nan 0.000 0.427 68 A N 0.705 123.469 122.820 -0.094 0.000 1.972 68 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 68 A C 2.051 179.557 177.584 -0.130 0.000 1.169 68 A CA 0.984 52.972 52.037 -0.082 0.000 0.635 68 A CB -0.637 18.334 19.000 -0.048 0.000 0.810 68 A HN 0.471 nan 8.150 nan 0.000 0.446 69 L N -0.574 120.528 121.223 -0.202 0.000 2.017 69 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 69 L C 2.578 179.079 176.870 -0.614 0.000 1.073 69 L CA 1.711 56.362 54.840 -0.317 0.000 0.745 69 L CB -0.377 41.482 42.059 -0.334 0.000 0.894 69 L HN 0.379 nan 8.230 nan 0.000 0.432 70 K N 0.168 120.121 120.400 -0.744 0.000 2.147 70 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 70 K C 1.773 178.267 176.600 -0.178 0.000 1.049 70 K CA 1.095 56.956 56.287 -0.710 0.000 0.936 70 K CB -0.130 32.154 32.500 -0.360 0.000 0.722 70 K HN 0.308 nan 8.250 nan 0.000 0.446 71 K N 0.178 120.502 120.400 -0.125 0.000 2.555 71 K HA -0.024 4.296 4.320 -0.000 0.000 0.193 71 K C 0.749 177.354 176.600 0.008 0.000 1.032 71 K CA 0.504 56.773 56.287 -0.029 0.000 1.004 71 K CB 0.012 32.496 32.500 -0.027 0.000 0.804 71 K HN 0.377 nan 8.250 nan 0.000 0.496 72 G N 2.389 111.196 108.800 0.011 0.000 2.198 72 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 72 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 72 G C 0.505 175.437 174.900 0.053 0.000 1.025 72 G CA 0.213 45.356 45.100 0.071 0.000 0.769 72 G HN 0.526 nan 8.290 nan 0.000 0.507 73 C N -0.595 118.718 119.300 0.023 0.000 2.741 73 C HA 0.639 5.098 4.460 -0.000 0.000 0.403 73 C C -0.604 174.432 174.990 0.077 0.000 1.282 73 C CA -1.237 57.805 59.018 0.039 0.000 2.053 73 C CB 0.812 28.559 27.740 0.011 0.000 2.731 73 C HN 0.516 nan 8.230 nan 0.000 0.680 74 P HA 0.451 nan 4.420 nan 0.000 0.276 74 P C -0.891 176.504 177.300 0.158 0.000 1.244 74 P CA -0.103 63.124 63.100 0.213 0.000 0.801 74 P CB 0.655 32.537 31.700 0.304 0.000 1.006 75 I N 1.164 121.844 120.570 0.184 0.000 2.439 75 I HA 0.207 4.377 4.170 -0.000 0.000 0.283 75 I C -0.437 175.769 176.117 0.148 0.000 1.023 75 I CA -0.982 60.385 61.300 0.110 0.000 1.100 75 I CB 1.983 40.011 38.000 0.047 0.000 1.238 75 I HN -0.043 nan 8.210 nan 0.000 0.445 76 V N 5.415 125.402 119.914 0.122 0.000 2.350 76 V HA 0.360 4.480 4.120 -0.000 0.000 0.276 76 V C 0.002 176.122 176.094 0.043 0.000 1.028 76 V CA -0.481 61.883 62.300 0.106 0.000 0.860 76 V CB 1.098 32.986 31.823 0.108 0.000 0.990 76 V HN 0.774 nan 8.190 nan 0.000 0.453 77 C N 3.762 123.064 119.300 0.003 0.000 2.397 77 C HA 0.449 4.909 4.460 -0.000 0.000 0.343 77 C C 1.570 176.555 174.990 -0.009 0.000 1.188 77 C CA -0.540 58.471 59.018 -0.012 0.000 1.992 77 C CB 1.635 29.353 27.740 -0.036 0.000 2.358 77 C HN 0.951 nan 8.230 nan 0.000 0.518 78 D N 0.328 120.730 120.400 0.003 0.000 2.216 78 D HA -0.023 4.616 4.640 -0.000 0.000 0.208 78 D C 0.342 176.644 176.300 0.004 0.000 0.960 78 D CA 0.936 54.946 54.000 0.016 0.000 0.861 78 D CB 0.036 40.849 40.800 0.022 0.000 0.985 78 D HN 0.320 nan 8.370 nan 0.000 0.493 79 V N 1.001 120.909 119.914 -0.011 0.000 2.715 79 V HA 0.101 4.221 4.120 -0.000 0.000 0.310 79 V C 1.052 177.127 176.094 -0.032 0.000 1.054 79 V CA -0.647 61.644 62.300 -0.015 0.000 0.928 79 V CB 1.999 33.815 31.823 -0.011 0.000 1.007 79 V HN -0.096 nan 8.190 nan 0.000 0.437 80 Q N 2.614 122.394 119.800 -0.033 0.000 2.084 80 Q HA -0.136 4.203 4.340 -0.000 0.000 0.202 80 Q C 1.951 177.925 176.000 -0.043 0.000 0.978 80 Q CA 2.159 57.935 55.803 -0.045 0.000 0.844 80 Q CB -0.290 28.425 28.738 -0.039 0.000 0.898 80 Q HN 0.741 nan 8.270 nan 0.000 0.426 81 M N -0.474 119.106 119.600 -0.034 0.000 2.116 81 M HA -0.275 4.205 4.480 -0.000 0.000 0.255 81 M C 1.948 178.221 176.300 -0.045 0.000 1.075 81 M CA 1.699 56.979 55.300 -0.035 0.000 1.087 81 M CB -0.530 32.052 32.600 -0.030 0.000 1.340 81 M HN 0.322 nan 8.290 nan 0.000 0.402 82 I N -0.053 120.486 120.570 -0.052 0.000 2.194 82 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 82 I C 2.294 178.371 176.117 -0.066 0.000 1.093 82 I CA 1.377 62.637 61.300 -0.067 0.000 1.355 82 I CB -0.499 37.464 38.000 -0.062 0.000 1.046 82 I HN 0.342 nan 8.210 nan 0.000 0.413 83 L N 0.051 121.238 121.223 -0.059 0.000 2.005 83 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 83 L C 2.450 179.295 176.870 -0.041 0.000 1.072 83 L CA 1.276 56.081 54.840 -0.059 0.000 0.744 83 L CB -0.504 41.509 42.059 -0.077 0.000 0.895 83 L HN 0.166 nan 8.230 nan 0.000 0.433 84 S N -0.066 115.611 115.700 -0.039 0.000 2.626 84 S HA -0.085 4.384 4.470 -0.000 0.000 0.245 84 S C 1.418 176.014 174.600 -0.007 0.000 0.973 84 S CA 0.877 59.062 58.200 -0.025 0.000 0.959 84 S CB -0.348 62.837 63.200 -0.026 0.000 0.762 84 S HN 0.620 nan 8.310 nan 0.000 0.539 85 G N 0.140 108.937 108.800 -0.005 0.000 3.228 85 G HA2 0.406 4.366 3.960 -0.000 0.000 0.245 85 G HA3 0.406 4.366 3.960 -0.000 0.000 0.245 85 G C 0.038 175.021 174.900 0.139 0.000 1.051 85 G CA -0.348 44.771 45.100 0.032 0.000 0.809 85 G HN 0.349 nan 8.290 nan 0.000 0.531 86 L N 1.188 122.475 121.223 0.107 0.000 2.309 86 L HA 0.458 4.798 4.340 -0.000 0.000 0.282 86 L C 0.582 177.515 176.870 0.104 0.000 1.036 86 L CA -0.767 54.188 54.840 0.191 0.000 0.806 86 L CB 1.333 43.441 42.059 0.083 0.000 1.220 86 L HN 0.117 nan 8.230 nan 0.000 0.429 87 N N 3.258 122.005 118.700 0.080 0.000 2.400 87 N HA 0.199 4.938 4.740 -0.000 0.000 0.267 87 N C -1.859 173.651 175.510 -0.000 0.000 1.208 87 N CA -1.407 51.644 53.050 0.003 0.000 0.951 87 N CB -0.138 38.320 38.487 -0.049 0.000 1.227 87 N HN 0.448 nan 8.380 nan 0.000 0.488 88 P HA -0.214 nan 4.420 nan 0.000 0.216 88 P C 1.869 179.154 177.300 -0.025 0.000 1.154 88 P CA 2.359 65.448 63.100 -0.018 0.000 0.865 88 P CB 0.254 31.938 31.700 -0.027 0.000 0.789 89 E N 0.168 120.348 120.200 -0.032 0.000 2.085 89 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 89 E C 2.125 178.691 176.600 -0.057 0.000 0.994 89 E CA 1.938 58.312 56.400 -0.044 0.000 0.801 89 E CB -1.353 28.320 29.700 -0.046 0.000 0.743 89 E HN 0.085 nan 8.360 nan 0.000 0.453 90 R N -0.332 120.138 120.500 -0.050 0.000 2.115 90 R HA 0.050 4.390 4.340 -0.000 0.000 0.230 90 R C 2.071 178.341 176.300 -0.050 0.000 1.111 90 R CA 1.103 57.166 56.100 -0.063 0.000 0.976 90 R CB -0.692 29.587 30.300 -0.035 0.000 0.870 90 R HN 0.408 nan 8.270 nan 0.000 0.445 91 L N 0.660 121.882 121.223 -0.002 0.000 2.179 91 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 91 L C 2.567 179.450 176.870 0.022 0.000 1.096 91 L CA 2.307 57.173 54.840 0.043 0.000 0.779 91 L CB -0.988 41.094 42.059 0.038 0.000 0.922 91 L HN 0.323 nan 8.230 nan 0.000 0.443 92 K N -0.633 119.754 120.400 -0.022 0.000 2.103 92 K HA -0.116 4.203 4.320 -0.000 0.000 0.207 92 K C 2.096 178.667 176.600 -0.049 0.000 1.048 92 K CA 1.787 58.058 56.287 -0.026 0.000 0.930 92 K CB -1.547 30.931 32.500 -0.037 0.000 0.716 92 K HN 0.190 nan 8.250 nan 0.000 0.444 93 V N 0.025 119.860 119.914 -0.132 0.000 2.317 93 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 93 V C 2.381 178.359 176.094 -0.192 0.000 1.065 93 V CA 2.240 64.398 62.300 -0.237 0.000 1.049 93 V CB -0.706 30.842 31.823 -0.458 0.000 0.651 93 V HN 0.745 nan 8.190 nan 0.000 0.450 94 Y N -0.521 119.779 120.300 -0.000 0.000 2.436 94 Y HA 0.363 4.913 4.550 -0.000 0.000 0.288 94 Y C 1.973 177.877 175.900 0.006 0.000 1.112 94 Y CA 0.388 58.491 58.100 0.004 0.000 1.220 94 Y CB 0.266 38.730 38.460 0.007 0.000 1.073 94 Y HN 0.368 nan 8.280 nan 0.000 0.552 95 G N -0.028 108.859 108.800 0.146 0.000 2.140 95 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.211 95 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.211 95 G C -0.360 174.587 174.900 0.078 0.000 1.013 95 G CA -0.357 44.794 45.100 0.083 0.000 0.705 95 G HN 0.258 nan 8.290 nan 0.000 0.508 96 C N 0.949 120.305 119.300 0.093 0.000 2.632 96 C HA 0.518 4.978 4.460 -0.000 0.000 0.415 96 C C 1.039 176.040 174.990 0.019 0.000 1.332 96 C CA -0.297 58.763 59.018 0.069 0.000 1.874 96 C CB 0.227 28.014 27.740 0.079 0.000 2.596 96 C HN 0.505 nan 8.230 nan 0.000 0.590 97 K N 1.712 122.124 120.400 0.021 0.000 2.110 97 K HA 0.565 4.885 4.320 -0.000 0.000 0.263 97 K C 0.306 176.771 176.600 -0.226 0.000 0.975 97 K CA -0.059 56.159 56.287 -0.114 0.000 0.895 97 K CB 1.198 33.673 32.500 -0.042 0.000 1.060 97 K HN 0.832 nan 8.250 nan 0.000 0.448 98 T N -0.996 113.258 114.554 -0.501 0.000 2.912 98 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 98 T C -0.912 173.270 174.700 -0.862 0.000 1.030 98 T CA -0.769 61.072 62.100 -0.432 0.000 1.020 98 T CB 0.578 69.309 68.868 -0.229 0.000 1.056 98 T HN 0.413 nan 8.240 nan 0.000 0.480 99 Y N -0.962 119.210 120.300 -0.214 0.000 2.588 99 Y HA 0.707 5.257 4.550 -0.000 0.000 0.343 99 Y C -0.283 175.314 175.900 -0.504 0.000 1.065 99 Y CA -1.382 56.449 58.100 -0.448 0.000 1.038 99 Y CB 2.169 40.314 38.460 -0.526 0.000 1.297 99 Y HN 1.079 nan 8.280 nan 0.000 0.467 100 C N 2.713 121.648 119.300 -0.610 0.000 3.149 100 C HA 0.379 4.839 4.460 -0.000 0.000 0.383 100 C C -0.640 174.098 174.990 -0.419 0.000 1.018 100 C CA -0.879 57.897 59.018 -0.403 0.000 1.293 100 C CB -1.480 26.144 27.740 -0.194 0.000 1.640 100 C HN 0.827 nan 8.230 nan 0.000 0.546 101 F N 3.780 123.756 119.950 0.044 0.000 2.773 101 F HA 0.205 4.732 4.527 -0.000 0.000 0.304 101 F C 1.989 177.804 175.800 0.024 0.000 1.129 101 F CA -0.192 57.825 58.000 0.029 0.000 1.378 101 F CB -0.169 38.847 39.000 0.027 0.000 1.095 101 F HN 0.491 nan 8.300 nan 0.000 0.565 102 I N 1.003 121.645 120.570 0.121 0.000 2.300 102 I HA -0.328 3.842 4.170 -0.000 0.000 0.252 102 I C 2.281 178.440 176.117 0.070 0.000 1.119 102 I CA 2.048 63.399 61.300 0.085 0.000 1.384 102 I CB -0.972 37.053 38.000 0.041 0.000 1.062 102 I HN 0.301 nan 8.210 nan 0.000 0.426 103 S N -0.797 114.938 115.700 0.059 0.000 2.554 103 S HA 0.089 4.559 4.470 -0.000 0.000 0.226 103 S C 0.626 175.263 174.600 0.062 0.000 0.980 103 S CA -0.464 57.764 58.200 0.047 0.000 0.939 103 S CB -0.008 63.206 63.200 0.023 0.000 0.832 103 S HN 0.178 nan 8.310 nan 0.000 0.486 104 D N 1.534 121.995 120.400 0.101 0.000 2.423 104 D HA 0.081 4.721 4.640 -0.000 0.000 0.238 104 D C 1.091 177.438 176.300 0.079 0.000 1.142 104 D CA -0.056 54.010 54.000 0.110 0.000 0.884 104 D CB 0.839 41.748 40.800 0.183 0.000 1.199 104 D HN 0.478 nan 8.370 nan 0.000 0.438 105 E N 0.958 121.196 120.200 0.064 0.000 2.038 105 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 105 E C 1.177 177.804 176.600 0.045 0.000 1.000 105 E CA 1.648 58.076 56.400 0.048 0.000 0.803 105 E CB 0.207 29.932 29.700 0.041 0.000 0.750 105 E HN 0.522 nan 8.360 nan 0.000 0.448 106 D N 0.122 120.551 120.400 0.048 0.000 2.117 106 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 106 D C 2.103 178.425 176.300 0.036 0.000 0.982 106 D CA 1.214 55.236 54.000 0.037 0.000 0.828 106 D CB -0.791 40.030 40.800 0.035 0.000 0.967 106 D HN 0.220 nan 8.370 nan 0.000 0.464 107 V N 1.444 121.387 119.914 0.050 0.000 2.252 107 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 107 V C 2.761 178.882 176.094 0.044 0.000 1.056 107 V CA 1.808 64.139 62.300 0.052 0.000 1.022 107 V CB -0.574 31.305 31.823 0.092 0.000 0.641 107 V HN 0.229 nan 8.190 nan 0.000 0.445 108 I N -0.431 120.167 120.570 0.046 0.000 2.493 108 I HA -0.217 3.952 4.170 -0.000 0.000 0.254 108 I C 2.492 178.625 176.117 0.027 0.000 1.160 108 I CA 1.536 62.857 61.300 0.036 0.000 1.445 108 I CB -0.365 37.656 38.000 0.034 0.000 1.086 108 I HN 0.422 nan 8.210 nan 0.000 0.433 109 E N 1.208 121.423 120.200 0.026 0.000 2.076 109 E HA -0.161 4.188 4.350 -0.000 0.000 0.190 109 E C 1.916 178.526 176.600 0.015 0.000 0.979 109 E CA 0.894 57.305 56.400 0.019 0.000 0.807 109 E CB 0.194 29.905 29.700 0.018 0.000 0.761 109 E HN 0.449 nan 8.360 nan 0.000 0.454 110 N N 0.684 119.393 118.700 0.015 0.000 2.188 110 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 110 N C 1.685 177.202 175.510 0.012 0.000 1.018 110 N CA 1.155 54.212 53.050 0.010 0.000 0.858 110 N CB -0.351 38.140 38.487 0.007 0.000 0.989 110 N HN 0.157 nan 8.380 nan 0.000 0.426 111 A N 1.436 124.266 122.820 0.017 0.000 1.902 111 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 111 A C 2.477 180.070 177.584 0.015 0.000 1.181 111 A CA 2.650 54.697 52.037 0.018 0.000 0.623 111 A CB -0.854 18.160 19.000 0.024 0.000 0.818 111 A HN 0.427 nan 8.150 nan 0.000 0.443 112 K N 0.081 120.490 120.400 0.015 0.000 2.057 112 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 112 K C 2.227 178.833 176.600 0.009 0.000 1.050 112 K CA 1.581 57.876 56.287 0.012 0.000 0.935 112 K CB -0.677 31.831 32.500 0.013 0.000 0.715 112 K HN 0.611 nan 8.250 nan 0.000 0.439 113 R N 0.564 121.069 120.500 0.009 0.000 2.073 113 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 113 R C 2.105 178.408 176.300 0.005 0.000 1.134 113 R CA 1.824 57.927 56.100 0.006 0.000 0.952 113 R CB -0.134 30.169 30.300 0.005 0.000 0.850 113 R HN 0.446 nan 8.270 nan 0.000 0.433 114 K N 0.293 120.696 120.400 0.005 0.000 2.486 114 K HA 0.033 4.352 4.320 -0.000 0.000 0.194 114 K C 0.067 176.670 176.600 0.005 0.000 1.033 114 K CA 0.316 56.605 56.287 0.004 0.000 1.004 114 K CB 0.103 32.605 32.500 0.003 0.000 0.798 114 K HN 0.287 nan 8.250 nan 0.000 0.495 115 N N 0.988 119.693 118.700 0.007 0.000 2.747 115 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 115 N C -0.141 175.375 175.510 0.009 0.000 1.107 115 N CA 1.193 54.248 53.050 0.008 0.000 0.707 115 N CB -1.382 37.108 38.487 0.006 0.000 1.054 115 N HN 0.418 nan 8.380 nan 0.000 0.555 116 S N -1.382 114.325 115.700 0.011 0.000 2.589 116 S HA 0.719 5.189 4.470 -0.000 0.000 0.272 116 S C 0.641 175.250 174.600 0.016 0.000 1.096 116 S CA 0.177 58.384 58.200 0.012 0.000 0.985 116 S CB 1.737 64.944 63.200 0.012 0.000 1.278 116 S HN 0.313 nan 8.310 nan 0.000 0.528 117 T N -2.369 112.196 114.554 0.019 0.000 2.932 117 T HA 0.580 4.929 4.350 -0.000 0.000 0.289 117 T C 0.552 175.270 174.700 0.029 0.000 1.039 117 T CA -0.900 61.215 62.100 0.024 0.000 1.024 117 T CB 1.717 70.600 68.868 0.024 0.000 1.090 117 T HN 0.482 nan 8.240 nan 0.000 0.496 118 R N 0.692 121.212 120.500 0.034 0.000 2.081 118 R HA 0.056 4.396 4.340 -0.000 0.000 0.235 118 R C 2.734 179.066 176.300 0.054 0.000 1.131 118 R CA 1.725 57.851 56.100 0.044 0.000 0.960 118 R CB -0.952 29.375 30.300 0.045 0.000 0.856 118 R HN 0.841 nan 8.270 nan 0.000 0.436 119 A N 0.671 123.519 122.820 0.047 0.000 1.908 119 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 119 A C 2.141 179.757 177.584 0.052 0.000 1.181 119 A CA 1.395 53.462 52.037 0.051 0.000 0.627 119 A CB -0.545 18.478 19.000 0.038 0.000 0.818 119 A HN 0.242 nan 8.150 nan 0.000 0.445 120 I N -0.506 120.087 120.570 0.039 0.000 2.252 120 I HA -0.186 3.983 4.170 -0.000 0.000 0.245 120 I C 2.310 178.448 176.117 0.035 0.000 1.102 120 I CA 1.164 62.483 61.300 0.032 0.000 1.385 120 I CB -0.244 37.769 38.000 0.022 0.000 1.064 120 I HN 0.268 nan 8.210 nan 0.000 0.414 121 E N 0.514 120.737 120.200 0.037 0.000 2.208 121 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 121 E C 2.320 178.948 176.600 0.047 0.000 0.988 121 E CA 1.469 57.889 56.400 0.033 0.000 0.828 121 E CB -0.212 29.507 29.700 0.030 0.000 0.763 121 E HN 0.528 nan 8.360 nan 0.000 0.478 122 S N 0.349 116.104 115.700 0.092 0.000 2.436 122 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 122 S C 1.966 176.669 174.600 0.172 0.000 1.014 122 S CA 0.148 58.452 58.200 0.174 0.000 0.950 122 S CB -0.029 63.324 63.200 0.255 0.000 0.784 122 S HN 0.050 nan 8.310 nan 0.000 0.504 123 I N 1.969 122.605 120.570 0.110 0.000 2.353 123 I HA -0.070 4.099 4.170 -0.000 0.000 0.248 123 I C 2.733 178.877 176.117 0.045 0.000 1.119 123 I CA 1.254 62.607 61.300 0.088 0.000 1.417 123 I CB -1.093 36.942 38.000 0.058 0.000 1.078 123 I HN 0.432 nan 8.210 nan 0.000 0.421 124 Q N 0.333 120.145 119.800 0.019 0.000 2.172 124 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 124 Q C 2.230 178.204 176.000 -0.043 0.000 0.964 124 Q CA 1.295 57.092 55.803 -0.011 0.000 0.855 124 Q CB 0.114 28.844 28.738 -0.013 0.000 0.918 124 Q HN 0.344 nan 8.270 nan 0.000 0.444 125 K N 0.104 120.456 120.400 -0.080 0.000 2.025 125 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 125 K C 1.953 178.428 176.600 -0.209 0.000 1.049 125 K CA 1.159 57.333 56.287 -0.188 0.000 0.933 125 K CB -0.158 32.108 32.500 -0.390 0.000 0.714 125 K HN 0.161 nan 8.250 nan 0.000 0.438 126 A N 1.376 124.072 122.820 -0.205 0.000 1.978 126 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 126 A C 1.867 179.465 177.584 0.023 0.000 1.170 126 A CA 2.095 54.120 52.037 -0.020 0.000 0.636 126 A CB -0.913 18.227 19.000 0.234 0.000 0.810 126 A HN 0.579 nan 8.150 nan 0.000 0.448 127 N N 0.602 119.305 118.700 0.005 0.000 2.142 127 N HA -0.164 4.575 4.740 -0.000 0.000 0.186 127 N C 1.835 177.327 175.510 -0.031 0.000 1.023 127 N CA 2.239 55.285 53.050 -0.006 0.000 0.852 127 N CB -0.331 38.148 38.487 -0.013 0.000 0.998 127 N HN 0.463 nan 8.380 nan 0.000 0.424 128 S N -1.433 114.229 115.700 -0.064 0.000 2.442 128 S HA -0.082 4.388 4.470 -0.000 0.000 0.236 128 S C 1.296 175.722 174.600 -0.289 0.000 1.007 128 S CA 0.675 58.765 58.200 -0.183 0.000 0.965 128 S CB -0.686 62.362 63.200 -0.255 0.000 0.773 128 S HN 0.328 nan 8.310 nan 0.000 0.504 129 F N 1.708 121.574 119.950 -0.140 0.000 2.664 129 F HA 0.387 4.914 4.527 -0.000 0.000 0.303 129 F C 1.089 176.832 175.800 -0.096 0.000 1.092 129 F CA -0.330 57.599 58.000 -0.119 0.000 1.305 129 F CB -0.538 38.371 39.000 -0.152 0.000 1.054 129 F HN 0.221 nan 8.300 nan 0.000 0.565 130 N N 0.108 118.833 118.700 0.041 0.000 2.782 130 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 130 N C 0.555 176.072 175.510 0.011 0.000 1.101 130 N CA 0.422 53.481 53.050 0.014 0.000 0.764 130 N CB -1.423 37.070 38.487 0.010 0.000 1.122 130 N HN 0.367 nan 8.380 nan 0.000 0.561 131 L N -0.147 121.076 121.223 0.001 0.000 2.478 131 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 131 L C 1.589 178.445 176.870 -0.022 0.000 1.140 131 L CA 0.589 55.392 54.840 -0.063 0.000 0.842 131 L CB -0.146 41.806 42.059 -0.178 0.000 0.953 131 L HN 0.355 nan 8.230 nan 0.000 0.452 132 L N -0.712 120.513 121.223 0.002 0.000 2.591 132 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 132 L C 0.639 177.514 176.870 0.008 0.000 1.133 132 L CA -0.198 54.649 54.840 0.012 0.000 0.880 132 L CB -0.546 41.523 42.059 0.016 0.000 1.033 132 L HN 0.237 nan 8.230 nan 0.000 0.450 133 N N 1.106 119.809 118.700 0.005 0.000 2.458 133 N HA -0.030 4.709 4.740 -0.000 0.000 0.270 133 N C 0.418 175.933 175.510 0.008 0.000 1.102 133 N CA 0.058 53.111 53.050 0.005 0.000 0.967 133 N CB 0.402 38.892 38.487 0.005 0.000 1.078 133 N HN -0.020 nan 8.380 nan 0.000 0.471 134 E N 0.153 120.356 120.200 0.005 0.000 2.365 134 E HA -0.226 4.124 4.350 -0.000 0.000 0.237 134 E C -0.650 175.954 176.600 0.007 0.000 1.238 134 E CA 1.015 57.417 56.400 0.003 0.000 0.718 134 E CB -1.907 27.795 29.700 0.003 0.000 1.218 134 E HN 0.694 nan 8.360 nan 0.000 0.387 135 S N -1.320 114.387 115.700 0.011 0.000 2.801 135 S HA 0.790 5.260 4.470 -0.000 0.000 0.312 135 S C 0.405 175.015 174.600 0.017 0.000 1.112 135 S CA -0.986 57.226 58.200 0.021 0.000 0.943 135 S CB 1.909 65.130 63.200 0.035 0.000 1.269 135 S HN 0.138 nan 8.310 nan 0.000 0.558 136 I N 1.028 121.613 120.570 0.026 0.000 2.382 136 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 136 I C -1.095 175.040 176.117 0.030 0.000 1.002 136 I CA -0.574 60.737 61.300 0.019 0.000 1.135 136 I CB 1.220 39.226 38.000 0.010 0.000 1.288 136 I HN 0.485 nan 8.210 nan 0.000 0.448 137 I N 7.005 127.591 120.570 0.027 0.000 2.339 137 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 137 I C -0.470 175.661 176.117 0.023 0.000 0.994 137 I CA -0.830 60.489 61.300 0.032 0.000 1.191 137 I CB 1.621 39.641 38.000 0.034 0.000 1.343 137 I HN 0.166 nan 8.210 nan 0.000 0.458 138 V N 7.291 127.215 119.914 0.017 0.000 2.334 138 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 138 V C 0.030 176.127 176.094 0.004 0.000 1.016 138 V CA -0.473 61.830 62.300 0.004 0.000 0.832 138 V CB 1.531 33.345 31.823 -0.014 0.000 0.999 138 V HN 0.435 nan 8.190 nan 0.000 0.439 139 I N 4.482 125.056 120.570 0.007 0.000 2.359 139 I HA 0.440 4.610 4.170 -0.000 0.000 0.284 139 I C 1.075 177.191 176.117 -0.001 0.000 1.018 139 I CA 0.070 61.374 61.300 0.007 0.000 1.173 139 I CB 1.069 39.075 38.000 0.011 0.000 1.326 139 I HN 0.685 nan 8.210 nan 0.000 0.462 140 G N 4.031 112.826 108.800 -0.007 0.000 3.441 140 G HA2 0.069 4.029 3.960 -0.000 0.000 0.263 140 G HA3 0.069 4.029 3.960 -0.000 0.000 0.263 140 G C 0.641 175.535 174.900 -0.009 0.000 1.014 140 G CA -0.154 44.939 45.100 -0.013 0.000 0.833 140 G HN 0.666 nan 8.290 nan 0.000 0.514 141 N N -1.162 117.536 118.700 -0.003 0.000 2.209 141 N HA 0.177 4.916 4.740 -0.000 0.000 0.249 141 N C 0.505 176.019 175.510 0.006 0.000 1.146 141 N CA 0.183 53.234 53.050 0.001 0.000 0.800 141 N CB 0.650 39.139 38.487 0.003 0.000 1.521 141 N HN 0.098 nan 8.380 nan 0.000 0.498 142 A N 1.758 124.584 122.820 0.009 0.000 2.280 142 A HA 0.479 4.799 4.320 -0.000 0.000 0.320 142 A C -2.108 175.481 177.584 0.009 0.000 1.366 142 A CA -1.349 50.696 52.037 0.013 0.000 0.938 142 A CB 1.078 20.091 19.000 0.020 0.000 1.157 142 A HN 0.139 nan 8.150 nan 0.000 0.536 143 P HA -0.158 nan 4.420 nan 0.000 0.217 143 P C 1.855 179.157 177.300 0.005 0.000 1.150 143 P CA 2.157 65.257 63.100 -0.001 0.000 0.832 143 P CB 0.046 31.743 31.700 -0.005 0.000 0.787 144 T N -2.626 111.935 114.554 0.011 0.000 2.803 144 T HA -0.179 4.170 4.350 -0.000 0.000 0.269 144 T C 1.844 176.553 174.700 0.015 0.000 1.052 144 T CA 1.390 63.498 62.100 0.013 0.000 1.136 144 T CB -1.150 67.728 68.868 0.017 0.000 0.864 144 T HN 0.003 nan 8.240 nan 0.000 0.467 145 A N 1.754 124.585 122.820 0.018 0.000 1.855 145 A HA 0.164 4.483 4.320 -0.000 0.000 0.215 145 A C 2.314 179.909 177.584 0.018 0.000 1.191 145 A CA 1.495 53.546 52.037 0.024 0.000 0.613 145 A CB -1.013 18.004 19.000 0.029 0.000 0.829 145 A HN 0.466 nan 8.150 nan 0.000 0.442 146 L N -0.344 120.886 121.223 0.011 0.000 2.187 146 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 146 L C 2.099 178.970 176.870 0.001 0.000 1.100 146 L CA 1.477 56.320 54.840 0.005 0.000 0.765 146 L CB -0.482 41.575 42.059 -0.003 0.000 0.904 146 L HN 0.398 nan 8.230 nan 0.000 0.437 147 L N -1.097 120.127 121.223 0.001 0.000 2.179 147 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 147 L C 2.426 179.297 176.870 0.002 0.000 1.096 147 L CA 0.773 55.613 54.840 -0.001 0.000 0.779 147 L CB -0.282 41.777 42.059 -0.001 0.000 0.922 147 L HN 0.248 nan 8.230 nan 0.000 0.443 148 E N 0.463 120.667 120.200 0.007 0.000 2.150 148 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 148 E C 2.075 178.680 176.600 0.008 0.000 0.985 148 E CA 1.049 57.454 56.400 0.008 0.000 0.814 148 E CB 0.080 29.789 29.700 0.015 0.000 0.752 148 E HN 0.236 nan 8.360 nan 0.000 0.466 149 I N 1.022 121.599 120.570 0.011 0.000 2.286 149 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 149 I C 2.317 178.439 176.117 0.007 0.000 1.104 149 I CA 1.078 62.385 61.300 0.012 0.000 1.397 149 I CB -1.110 36.900 38.000 0.015 0.000 1.072 149 I HN 0.294 nan 8.210 nan 0.000 0.417 150 E N 1.831 122.033 120.200 0.004 0.000 2.070 150 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 150 E C 2.145 178.745 176.600 0.001 0.000 1.004 150 E CA 1.681 58.082 56.400 0.002 0.000 0.805 150 E CB -0.040 29.657 29.700 -0.004 0.000 0.744 150 E HN 0.423 nan 8.360 nan 0.000 0.451 151 K N 0.222 120.621 120.400 -0.001 0.000 1.985 151 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 151 K C 2.609 179.206 176.600 -0.004 0.000 1.047 151 K CA 1.226 57.510 56.287 -0.005 0.000 0.932 151 K CB -0.262 32.235 32.500 -0.005 0.000 0.716 151 K HN 0.125 nan 8.250 nan 0.000 0.439 152 L N 1.097 122.319 121.223 -0.001 0.000 2.129 152 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 152 L C 2.368 179.237 176.870 -0.000 0.000 1.087 152 L CA 1.101 55.940 54.840 -0.002 0.000 0.757 152 L CB -0.380 41.679 42.059 0.001 0.000 0.896 152 L HN 0.309 nan 8.230 nan 0.000 0.434 153 I N -0.655 119.917 120.570 0.004 0.000 2.179 153 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 153 I C 2.713 178.833 176.117 0.006 0.000 1.088 153 I CA 1.357 62.662 61.300 0.008 0.000 1.357 153 I CB -0.246 37.763 38.000 0.015 0.000 1.051 153 I HN 0.209 nan 8.210 nan 0.000 0.409 154 R N 0.063 120.564 120.500 0.002 0.000 2.062 154 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 154 R C 2.405 178.700 176.300 -0.008 0.000 1.125 154 R CA 0.872 56.970 56.100 -0.004 0.000 0.966 154 R CB -0.257 30.035 30.300 -0.014 0.000 0.861 154 R HN 0.382 nan 8.270 nan 0.000 0.433 155 Q N 1.057 120.851 119.800 -0.009 0.000 1.917 155 Q HA -0.101 4.238 4.340 -0.000 0.000 0.205 155 Q C 0.614 176.609 176.000 -0.010 0.000 0.988 155 Q CA 1.524 57.321 55.803 -0.011 0.000 0.851 155 Q CB -0.156 28.574 28.738 -0.012 0.000 0.916 155 Q HN 0.419 nan 8.270 nan 0.000 0.424 156 E N -1.318 118.876 120.200 -0.009 0.000 2.561 156 E HA 0.328 4.678 4.350 -0.000 0.000 0.254 156 E C 0.880 177.477 176.600 -0.005 0.000 1.213 156 E CA -0.042 56.352 56.400 -0.009 0.000 0.995 156 E CB 0.461 30.153 29.700 -0.012 0.000 1.233 156 E HN 0.367 nan 8.360 nan 0.000 0.556 157 G N 0.451 109.249 108.800 -0.004 0.000 3.088 157 G HA2 0.076 4.035 3.960 -0.000 0.000 0.217 157 G HA3 0.076 4.035 3.960 -0.000 0.000 0.217 157 G C 0.632 175.533 174.900 0.002 0.000 1.159 157 G CA -0.299 44.801 45.100 0.000 0.000 0.760 157 G HN 0.574 nan 8.290 nan 0.000 0.550 158 I N -1.126 119.443 120.570 -0.000 0.000 3.321 158 I HA -0.177 3.992 4.170 -0.000 0.000 0.308 158 I C -0.094 176.025 176.117 0.004 0.000 1.069 158 I CA 0.820 62.121 61.300 0.002 0.000 2.066 158 I CB 0.287 38.288 38.000 0.003 0.000 1.064 158 I HN 0.009 nan 8.210 nan 0.000 0.402 159 K N 9.088 129.490 120.400 0.003 0.000 2.606 159 K HA 0.509 4.829 4.320 -0.000 0.000 0.196 159 K C -2.513 174.087 176.600 0.000 0.000 1.048 159 K CA -1.854 54.434 56.287 0.002 0.000 1.017 159 K CB 0.893 33.394 32.500 0.002 0.000 1.413 159 K HN 0.525 nan 8.250 nan 0.000 0.568 160 P HA 0.024 nan 4.420 nan 0.000 0.272 160 P C 0.274 177.569 177.300 -0.008 0.000 1.230 160 P CA 0.017 63.118 63.100 0.002 0.000 0.788 160 P CB 1.437 33.142 31.700 0.008 0.000 0.949 161 A N 2.024 124.839 122.820 -0.007 0.000 1.968 161 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 161 A C 0.908 178.476 177.584 -0.027 0.000 1.169 161 A CA 1.473 53.500 52.037 -0.017 0.000 0.638 161 A CB -0.614 18.377 19.000 -0.016 0.000 0.812 161 A HN 0.570 nan 8.150 nan 0.000 0.446 162 L N -1.719 119.494 121.223 -0.016 0.000 2.592 162 L HA 0.568 4.907 4.340 -0.000 0.000 0.258 162 L C -1.767 175.110 176.870 0.011 0.000 0.926 162 L CA -0.338 54.493 54.840 -0.015 0.000 0.885 162 L CB 1.540 43.590 42.059 -0.014 0.000 1.380 162 L HN 0.138 nan 8.230 nan 0.000 0.415 163 I N 5.043 125.634 120.570 0.036 0.000 2.362 163 I HA 0.443 4.612 4.170 -0.000 0.000 0.289 163 I C -0.646 175.519 176.117 0.081 0.000 0.994 163 I CA -0.908 60.427 61.300 0.057 0.000 1.158 163 I CB 1.923 39.965 38.000 0.070 0.000 1.315 163 I HN 0.317 nan 8.210 nan 0.000 0.451 164 V N 6.001 125.945 119.914 0.051 0.000 2.217 164 V HA 0.312 4.432 4.120 -0.000 0.000 0.264 164 V C 0.772 176.888 176.094 0.037 0.000 1.107 164 V CA -0.410 61.918 62.300 0.046 0.000 0.913 164 V CB 0.841 32.673 31.823 0.015 0.000 1.153 164 V HN 0.900 nan 8.190 nan 0.000 0.469 165 G N 2.928 111.757 108.800 0.049 0.000 2.696 165 G HA2 0.449 4.409 3.960 -0.000 0.000 0.329 165 G HA3 0.449 4.409 3.960 -0.000 0.000 0.329 165 G C 0.148 175.062 174.900 0.023 0.000 0.973 165 G CA -0.149 44.965 45.100 0.024 0.000 1.257 165 G HN 0.807 nan 8.290 nan 0.000 0.456 166 V N 0.458 120.383 119.914 0.020 0.000 2.727 166 V HA 0.385 4.504 4.120 -0.000 0.000 0.336 166 V C -2.693 173.410 176.094 0.015 0.000 1.228 166 V CA -2.269 60.048 62.300 0.029 0.000 1.270 166 V CB 0.645 32.490 31.823 0.036 0.000 1.486 166 V HN 0.266 nan 8.190 nan 0.000 0.638 167 P HA 0.286 nan 4.420 nan 0.000 0.274 167 P C -0.271 177.014 177.300 -0.026 0.000 1.231 167 P CA 0.104 63.198 63.100 -0.010 0.000 0.790 167 P CB 1.756 33.449 31.700 -0.012 0.000 0.951 168 V N 2.331 122.225 119.914 -0.033 0.000 2.483 168 V HA 0.896 5.016 4.120 -0.000 0.000 0.295 168 V C -0.013 176.015 176.094 -0.109 0.000 1.035 168 V CA 0.052 62.305 62.300 -0.078 0.000 0.896 168 V CB 0.616 32.410 31.823 -0.048 0.000 0.986 168 V HN 0.802 nan 8.190 nan 0.000 0.447 169 G N 4.311 112.974 108.800 -0.229 0.000 2.547 169 G HA2 0.458 4.418 3.960 -0.000 0.000 0.291 169 G HA3 0.458 4.418 3.960 -0.000 0.000 0.291 169 G C -1.049 173.614 174.900 -0.395 0.000 1.471 169 G CA -0.365 44.614 45.100 -0.202 0.000 0.798 169 G HN 0.554 nan 8.290 nan 0.000 0.504 170 F N -0.045 119.908 119.950 0.005 0.000 2.706 170 F HA 0.275 4.802 4.527 -0.000 0.000 0.308 170 F C 1.860 177.661 175.800 0.001 0.000 1.095 170 F CA 0.133 58.135 58.000 0.003 0.000 1.244 170 F CB 1.232 40.234 39.000 0.004 0.000 1.063 170 F HN 0.287 nan 8.300 nan 0.000 0.582 171 V N -2.264 117.730 119.914 0.134 0.000 2.840 171 V HA 0.071 4.191 4.120 -0.000 0.000 0.234 171 V C 1.477 177.595 176.094 0.039 0.000 1.159 171 V CA 1.091 63.441 62.300 0.085 0.000 1.194 171 V CB 0.062 31.931 31.823 0.075 0.000 0.971 171 V HN 0.070 nan 8.190 nan 0.000 0.494 172 S N -0.303 115.410 115.700 0.022 0.000 2.666 172 S HA 0.409 4.878 4.470 -0.000 0.000 0.239 172 S C 1.819 176.410 174.600 -0.014 0.000 1.031 172 S CA 0.431 58.633 58.200 0.004 0.000 1.015 172 S CB 0.835 64.040 63.200 0.007 0.000 0.981 172 S HN 0.484 nan 8.310 nan 0.000 0.547 173 A N 3.145 125.947 122.820 -0.029 0.000 1.869 173 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 173 A C 1.967 179.520 177.584 -0.052 0.000 1.203 173 A CA 2.232 54.238 52.037 -0.052 0.000 0.638 173 A CB -0.703 18.238 19.000 -0.098 0.000 0.831 173 A HN 0.457 nan 8.150 nan 0.000 0.450 174 K N -0.328 120.038 120.400 -0.057 0.000 2.015 174 K HA -0.281 4.039 4.320 -0.000 0.000 0.216 174 K C 2.193 178.770 176.600 -0.038 0.000 1.052 174 K CA 2.144 58.401 56.287 -0.049 0.000 0.937 174 K CB -0.305 32.170 32.500 -0.040 0.000 0.719 174 K HN 0.660 nan 8.250 nan 0.000 0.446 175 E N 0.410 120.594 120.200 -0.027 0.000 2.038 175 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 175 E C 1.900 178.483 176.600 -0.028 0.000 1.000 175 E CA 1.953 58.339 56.400 -0.023 0.000 0.803 175 E CB -0.205 29.487 29.700 -0.014 0.000 0.750 175 E HN 0.497 nan 8.360 nan 0.000 0.448 176 S N 0.751 116.435 115.700 -0.026 0.000 2.392 176 S HA -0.263 4.206 4.470 -0.000 0.000 0.232 176 S C 1.812 176.387 174.600 -0.041 0.000 1.041 176 S CA 1.790 59.974 58.200 -0.026 0.000 1.026 176 S CB -0.412 62.775 63.200 -0.021 0.000 0.845 176 S HN 0.294 nan 8.310 nan 0.000 0.465 177 K N 1.085 121.455 120.400 -0.050 0.000 2.137 177 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 177 K C 2.378 178.922 176.600 -0.094 0.000 1.052 177 K CA 1.118 57.360 56.287 -0.075 0.000 0.961 177 K CB -0.154 32.307 32.500 -0.064 0.000 0.741 177 K HN 0.512 nan 8.250 nan 0.000 0.452 178 E N 1.083 121.244 120.200 -0.065 0.000 2.110 178 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 178 E C 2.124 178.694 176.600 -0.051 0.000 0.988 178 E CA 1.625 57.990 56.400 -0.058 0.000 0.804 178 E CB -0.110 29.567 29.700 -0.037 0.000 0.745 178 E HN 0.328 nan 8.360 nan 0.000 0.458 179 S N 1.026 116.702 115.700 -0.039 0.000 2.399 179 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 179 S C 1.995 176.581 174.600 -0.023 0.000 1.022 179 S CA 0.687 58.876 58.200 -0.019 0.000 0.983 179 S CB -0.224 62.966 63.200 -0.016 0.000 0.803 179 S HN 0.103 nan 8.310 nan 0.000 0.480 180 I N 1.971 122.497 120.570 -0.074 0.000 2.394 180 I HA -0.021 4.149 4.170 -0.000 0.000 0.251 180 I C 2.275 178.322 176.117 -0.117 0.000 1.136 180 I CA 0.859 62.095 61.300 -0.106 0.000 1.425 180 I CB -1.279 36.598 38.000 -0.205 0.000 1.079 180 I HN 0.374 nan 8.210 nan 0.000 0.425 181 L N 0.028 121.170 121.223 -0.136 0.000 2.217 181 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 181 L C 2.440 179.358 176.870 0.081 0.000 1.107 181 L CA 0.849 55.652 54.840 -0.062 0.000 0.783 181 L CB -0.501 41.513 42.059 -0.075 0.000 0.919 181 L HN 0.189 nan 8.230 nan 0.000 0.442 182 K N 0.331 120.785 120.400 0.091 0.000 2.155 182 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 182 K C 2.112 178.905 176.600 0.323 0.000 1.052 182 K CA 0.922 57.337 56.287 0.213 0.000 0.948 182 K CB -0.053 32.545 32.500 0.163 0.000 0.728 182 K HN 0.299 nan 8.250 nan 0.000 0.448 183 L N 1.091 122.430 121.223 0.194 0.000 2.056 183 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 183 L C 2.646 179.648 176.870 0.219 0.000 1.078 183 L CA 1.231 56.186 54.840 0.191 0.000 0.749 183 L CB -0.349 41.774 42.059 0.106 0.000 0.901 183 L HN 0.299 nan 8.230 nan 0.000 0.433 184 E N -0.374 119.953 120.200 0.212 0.000 2.118 184 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 184 E C 2.180 178.895 176.600 0.192 0.000 0.992 184 E CA 1.427 57.967 56.400 0.234 0.000 0.804 184 E CB -0.192 29.700 29.700 0.321 0.000 0.741 184 E HN 0.453 nan 8.360 nan 0.000 0.458 185 Y N -0.083 120.260 120.300 0.071 0.000 2.114 185 Y HA -0.262 4.287 4.550 -0.000 0.000 0.284 185 Y C 1.614 177.420 175.900 -0.156 0.000 1.143 185 Y CA 2.057 60.112 58.100 -0.075 0.000 1.135 185 Y CB -0.443 37.911 38.460 -0.177 0.000 0.980 185 Y HN 0.115 nan 8.280 nan 0.000 0.499 186 Y N 0.325 120.654 120.300 0.048 0.000 2.457 186 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 186 Y C 0.509 176.376 175.900 -0.054 0.000 1.125 186 Y CA 0.488 58.562 58.100 -0.043 0.000 1.254 186 Y CB -0.261 38.246 38.460 0.078 0.000 1.012 186 Y HN 0.063 nan 8.280 nan 0.000 0.555 187 N N -0.527 118.240 118.700 0.111 0.000 2.492 187 N HA 0.102 4.841 4.740 -0.000 0.000 0.289 187 N C 0.870 176.393 175.510 0.023 0.000 1.133 187 N CA -0.146 52.946 53.050 0.069 0.000 0.961 187 N CB 2.229 40.769 38.487 0.087 0.000 1.186 187 N HN -0.026 nan 8.380 nan 0.000 0.493 188 V N 0.664 120.587 119.914 0.014 0.000 2.446 188 V HA 0.045 4.165 4.120 -0.000 0.000 0.244 188 V C 0.920 177.033 176.094 0.032 0.000 1.039 188 V CA 2.091 64.392 62.300 0.002 0.000 1.045 188 V CB -0.604 31.216 31.823 -0.005 0.000 0.681 188 V HN 0.890 nan 8.190 nan 0.000 0.459 189 T N 0.976 115.556 114.554 0.043 0.000 2.947 189 T HA 0.625 4.975 4.350 -0.000 0.000 0.337 189 T C 0.030 174.773 174.700 0.071 0.000 1.139 189 T CA 0.117 62.253 62.100 0.060 0.000 0.992 189 T CB 0.238 69.130 68.868 0.040 0.000 1.043 189 T HN 0.573 nan 8.240 nan 0.000 0.498 190 S N 2.268 118.036 115.700 0.113 0.000 2.687 190 S HA 0.762 5.232 4.470 -0.000 0.000 0.283 190 S C 0.066 174.655 174.600 -0.017 0.000 1.170 190 S CA -0.804 57.451 58.200 0.092 0.000 1.008 190 S CB 0.634 63.939 63.200 0.174 0.000 1.026 190 S HN 0.540 nan 8.310 nan 0.000 0.541 191 I N 2.388 122.936 120.570 -0.037 0.000 2.581 191 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 191 I C -2.200 173.729 176.117 -0.313 0.000 1.129 191 I CA -1.810 59.425 61.300 -0.109 0.000 1.397 191 I CB 0.040 38.027 38.000 -0.021 0.000 1.399 191 I HN 0.407 nan 8.210 nan 0.000 0.537 192 P HA 0.013 nan 4.420 nan 0.000 0.265 192 P C -1.290 175.831 177.300 -0.298 0.000 1.187 192 P CA 0.470 63.088 63.100 -0.803 0.000 0.766 192 P CB 0.297 31.808 31.700 -0.314 0.000 0.820 193 Y N 0.312 120.540 120.300 -0.121 0.000 2.625 193 Y HA 0.782 5.332 4.550 -0.000 0.000 0.338 193 Y C -1.466 174.475 175.900 0.067 0.000 1.123 193 Y CA -1.595 56.501 58.100 -0.007 0.000 1.046 193 Y CB 1.040 39.499 38.460 -0.002 0.000 1.299 193 Y HN 0.127 nan 8.280 nan 0.000 0.464 194 I N 3.766 124.524 120.570 0.313 0.000 2.529 194 I HA 0.468 4.638 4.170 -0.000 0.000 0.284 194 I C -1.715 174.543 176.117 0.234 0.000 1.088 194 I CA -0.735 60.709 61.300 0.240 0.000 1.062 194 I CB 1.684 39.741 38.000 0.095 0.000 1.218 194 I HN 0.582 nan 8.210 nan 0.000 0.442 195 L N 3.530 124.907 121.223 0.256 0.000 2.415 195 L HA 0.765 5.105 4.340 -0.000 0.000 0.256 195 L C -0.016 176.927 176.870 0.122 0.000 1.010 195 L CA -0.704 54.216 54.840 0.134 0.000 0.826 195 L CB 1.636 43.720 42.059 0.042 0.000 1.405 195 L HN 0.492 nan 8.230 nan 0.000 0.410 196 T N -0.648 113.960 114.554 0.091 0.000 2.874 196 T HA 0.608 4.957 4.350 -0.000 0.000 0.321 196 T C 0.133 174.843 174.700 0.017 0.000 1.075 196 T CA -0.711 61.443 62.100 0.090 0.000 0.966 196 T CB 0.394 69.370 68.868 0.180 0.000 1.001 196 T HN 0.445 nan 8.240 nan 0.000 0.476 197 M N 3.046 122.649 119.600 0.006 0.000 2.251 197 M HA 0.469 4.949 4.480 -0.000 0.000 0.343 197 M C 1.305 177.570 176.300 -0.059 0.000 1.245 197 M CA 0.864 56.149 55.300 -0.025 0.000 1.061 197 M CB -0.740 31.853 32.600 -0.010 0.000 1.723 197 M HN 1.230 nan 8.290 nan 0.000 0.449 198 G N 3.890 112.652 108.800 -0.064 0.000 2.408 198 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.204 198 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.204 198 G C 0.228 175.059 174.900 -0.113 0.000 1.186 198 G CA -0.233 44.816 45.100 -0.085 0.000 1.139 198 G HN 0.629 nan 8.290 nan 0.000 0.563 199 R N 0.358 120.760 120.500 -0.163 0.000 2.307 199 R HA 0.286 4.626 4.340 -0.000 0.000 0.200 199 R C 0.928 177.091 176.300 -0.228 0.000 0.893 199 R CA 0.241 56.191 56.100 -0.250 0.000 1.042 199 R CB 0.304 30.352 30.300 -0.420 0.000 1.059 199 R HN 0.356 nan 8.270 nan 0.000 0.530 200 K N 0.725 121.019 120.400 -0.176 0.000 2.326 200 K HA 0.403 4.723 4.320 -0.000 0.000 0.275 200 K C 0.267 176.883 176.600 0.026 0.000 1.018 200 K CA 0.368 56.590 56.287 -0.108 0.000 0.962 200 K CB 1.235 33.584 32.500 -0.252 0.000 0.953 200 K HN 0.220 nan 8.250 nan 0.000 0.475 201 G N -0.204 108.678 108.800 0.137 0.000 2.399 201 G HA2 0.470 4.429 3.960 -0.000 0.000 0.256 201 G HA3 0.470 4.429 3.960 -0.000 0.000 0.256 201 G C -0.858 174.082 174.900 0.067 0.000 1.236 201 G CA -0.214 44.973 45.100 0.144 0.000 0.914 201 G HN 0.907 nan 8.290 nan 0.000 0.482 202 G N -1.901 106.907 108.800 0.014 0.000 2.334 202 G HA2 0.471 4.431 3.960 -0.000 0.000 0.566 202 G HA3 0.471 4.431 3.960 -0.000 0.000 0.566 202 G C 0.808 175.685 174.900 -0.039 0.000 1.413 202 G CA 0.497 45.591 45.100 -0.011 0.000 0.993 202 G HN 1.622 nan 8.290 nan 0.000 0.642 203 S N -0.308 115.369 115.700 -0.039 0.000 2.368 203 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 203 S C 2.610 177.160 174.600 -0.084 0.000 1.044 203 S CA 2.657 60.825 58.200 -0.055 0.000 1.062 203 S CB -0.566 62.607 63.200 -0.045 0.000 0.931 203 S HN 0.964 nan 8.310 nan 0.000 0.440 204 T N 2.275 116.777 114.554 -0.086 0.000 2.720 204 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 204 T C 1.736 176.342 174.700 -0.157 0.000 1.037 204 T CA 1.345 63.376 62.100 -0.115 0.000 1.144 204 T CB -0.483 68.321 68.868 -0.107 0.000 0.864 204 T HN 0.184 nan 8.240 nan 0.000 0.444 205 I N 1.836 122.304 120.570 -0.170 0.000 2.127 205 I HA -0.153 4.017 4.170 -0.000 0.000 0.241 205 I C 2.741 178.758 176.117 -0.167 0.000 1.075 205 I CA 1.150 62.315 61.300 -0.224 0.000 1.334 205 I CB -1.114 36.761 38.000 -0.208 0.000 1.040 205 I HN 0.183 nan 8.210 nan 0.000 0.405 206 A N 0.100 122.847 122.820 -0.121 0.000 1.873 206 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 206 A C 2.491 179.980 177.584 -0.158 0.000 1.193 206 A CA 2.409 54.381 52.037 -0.108 0.000 0.629 206 A CB -1.306 17.646 19.000 -0.079 0.000 0.826 206 A HN 0.248 nan 8.150 nan 0.000 0.447 207 V N -0.035 119.760 119.914 -0.200 0.000 2.324 207 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 207 V C 3.057 178.904 176.094 -0.411 0.000 1.060 207 V CA 2.096 64.188 62.300 -0.347 0.000 1.042 207 V CB -1.450 30.179 31.823 -0.322 0.000 0.650 207 V HN 0.668 nan 8.190 nan 0.000 0.450 208 A N 0.186 122.862 122.820 -0.240 0.000 1.873 208 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 208 A C 2.178 179.683 177.584 -0.130 0.000 1.193 208 A CA 2.393 54.342 52.037 -0.147 0.000 0.629 208 A CB -0.637 18.266 19.000 -0.161 0.000 0.826 208 A HN 0.519 nan 8.150 nan 0.000 0.447 209 I N -0.541 119.941 120.570 -0.147 0.000 2.127 209 I HA -0.293 3.876 4.170 -0.000 0.000 0.241 209 I C 2.520 178.589 176.117 -0.080 0.000 1.075 209 I CA 1.369 62.601 61.300 -0.113 0.000 1.334 209 I CB -0.487 37.457 38.000 -0.094 0.000 1.040 209 I HN 0.316 nan 8.210 nan 0.000 0.405 210 L N -0.082 121.079 121.223 -0.103 0.000 1.990 210 L HA -0.300 4.039 4.340 -0.000 0.000 0.213 210 L C 2.662 179.553 176.870 0.035 0.000 1.072 210 L CA 1.862 56.668 54.840 -0.058 0.000 0.755 210 L CB -0.949 41.049 42.059 -0.102 0.000 0.889 210 L HN 0.336 nan 8.230 nan 0.000 0.432 211 H N -1.076 117.980 119.070 -0.022 0.000 2.319 211 H HA -0.201 4.354 4.556 -0.000 0.000 0.297 211 H C 2.284 177.599 175.328 -0.022 0.000 1.097 211 H CA 0.821 56.862 56.048 -0.012 0.000 1.285 211 H CB -0.010 29.749 29.762 -0.005 0.000 1.368 211 H HN 0.453 nan 8.280 nan 0.000 0.495 212 A N 1.031 123.894 122.820 0.073 0.000 1.902 212 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 212 A C 2.425 180.001 177.584 -0.013 0.000 1.181 212 A CA 1.182 53.206 52.037 -0.020 0.000 0.623 212 A CB -0.751 18.184 19.000 -0.109 0.000 0.818 212 A HN 0.284 nan 8.150 nan 0.000 0.443 213 L N -0.780 120.440 121.223 -0.004 0.000 2.017 213 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 213 L C 2.659 179.549 176.870 0.034 0.000 1.073 213 L CA 1.195 56.036 54.840 0.001 0.000 0.745 213 L CB -0.522 41.534 42.059 -0.006 0.000 0.894 213 L HN 0.401 nan 8.230 nan 0.000 0.432 214 L N -0.711 120.554 121.223 0.071 0.000 1.989 214 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 214 L C 2.586 179.515 176.870 0.098 0.000 1.071 214 L CA 1.066 55.977 54.840 0.118 0.000 0.749 214 L CB -0.506 41.637 42.059 0.141 0.000 0.890 214 L HN 0.266 nan 8.230 nan 0.000 0.431 215 L N -0.287 120.972 121.223 0.060 0.000 2.079 215 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 215 L C 2.268 179.158 176.870 0.034 0.000 1.081 215 L CA 1.687 56.549 54.840 0.036 0.000 0.752 215 L CB -0.395 41.674 42.059 0.017 0.000 0.896 215 L HN 0.126 nan 8.230 nan 0.000 0.433 216 L N -0.797 120.441 121.223 0.025 0.000 2.056 216 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 216 L C 2.866 179.761 176.870 0.041 0.000 1.078 216 L CA 1.346 56.197 54.840 0.019 0.000 0.749 216 L CB -1.094 40.966 42.059 0.002 0.000 0.901 216 L HN 0.491 nan 8.230 nan 0.000 0.433 217 S N 0.016 115.754 115.700 0.063 0.000 2.356 217 S HA -0.236 4.233 4.470 -0.000 0.000 0.223 217 S C 2.323 177.006 174.600 0.138 0.000 1.032 217 S CA 2.093 60.353 58.200 0.099 0.000 1.005 217 S CB -0.938 62.338 63.200 0.128 0.000 0.867 217 S HN 0.459 nan 8.310 nan 0.000 0.449 218 S N 0.861 116.641 115.700 0.134 0.000 2.380 218 S HA -0.015 4.455 4.470 -0.000 0.000 0.229 218 S C 1.882 176.514 174.600 0.055 0.000 1.043 218 S CA 2.589 60.838 58.200 0.081 0.000 1.038 218 S CB -1.122 62.102 63.200 0.039 0.000 0.872 218 S HN 1.018 nan 8.310 nan 0.000 0.456 219 K N 1.222 121.650 120.400 0.047 0.000 3.225 219 K HA 0.607 4.927 4.320 -0.000 0.000 0.282 219 K C 0.857 177.480 176.600 0.038 0.000 1.060 219 K CA 1.168 57.475 56.287 0.034 0.000 1.186 219 K CB -2.369 30.147 32.500 0.028 0.000 1.214 219 K HN 1.359 nan 8.250 nan 0.000 0.428 220 R N 0.000 120.529 120.500 0.048 0.000 2.786 220 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 220 R CA 0.000 56.128 56.100 0.046 0.000 0.921 220 R CB 0.000 30.322 30.300 0.036 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535