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 2qv8_1_A DATA FIRST_RESID 30 DATA SEQUENCE DEAKISAQSF YQRLLLLNEE AILSGQDFGV RIDVDTRRLT FLQLTADKGW DATA SEQUENCE QKWQNDKXTN QTTLKEGLQL DFELGGGAWQ KDDRLFNPGS LFDXXXXXXX DATA SEQUENCE XXXXXXEPAP QLFVLSSGEV TPFTLSIFPK GQEPDEQWRV TAQENGTLRL DATA SEQUENCE LAPGESD 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.229 176.300 -0.119 0.000 2.045 30 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 30 D CB 0.000 40.804 40.800 0.008 0.000 0.688 31 E N 0.792 120.953 120.200 -0.065 0.000 2.110 31 E HA -0.033 4.318 4.350 0.001 0.000 0.193 31 E C 1.999 178.532 176.600 -0.112 0.000 0.988 31 E CA 1.396 57.752 56.400 -0.074 0.000 0.804 31 E CB -0.037 29.639 29.700 -0.041 0.000 0.745 31 E HN 0.364 nan 8.360 nan 0.000 0.458 32 A N 1.536 124.295 122.820 -0.100 0.000 1.873 32 A HA -0.239 4.082 4.320 0.001 0.000 0.215 32 A C 2.048 179.384 177.584 -0.414 0.000 1.186 32 A CA 1.653 53.620 52.037 -0.116 0.000 0.616 32 A CB -0.401 18.655 19.000 0.094 0.000 0.823 32 A HN 0.093 nan 8.150 nan 0.000 0.442 33 K N -0.173 119.735 120.400 -0.819 0.000 2.020 33 K HA -0.162 4.159 4.320 0.001 0.000 0.212 33 K C 1.869 178.074 176.600 -0.659 0.000 1.050 33 K CA 1.924 57.391 56.287 -1.368 0.000 0.929 33 K CB -0.383 31.423 32.500 -1.156 0.000 0.714 33 K HN 0.480 nan 8.250 nan 0.000 0.443 34 I N 0.955 121.306 120.570 -0.365 0.000 2.208 34 I HA -0.303 3.868 4.170 0.001 0.000 0.245 34 I C 2.317 178.360 176.117 -0.124 0.000 1.097 34 I CA 1.332 62.514 61.300 -0.197 0.000 1.363 34 I CB -0.206 37.719 38.000 -0.124 0.000 1.051 34 I HN 0.214 nan 8.210 nan 0.000 0.413 35 S N 0.534 116.166 115.700 -0.113 0.000 2.368 35 S HA -0.131 4.339 4.470 0.001 0.000 0.224 35 S C 2.241 176.874 174.600 0.056 0.000 1.029 35 S CA 1.240 59.429 58.200 -0.019 0.000 0.988 35 S CB -0.324 62.862 63.200 -0.023 0.000 0.838 35 S HN 0.549 nan 8.310 nan 0.000 0.462 36 A N 1.401 124.223 122.820 0.004 0.000 1.902 36 A HA -0.186 4.135 4.320 0.001 0.000 0.217 36 A C 2.102 179.787 177.584 0.167 0.000 1.181 36 A CA 1.469 53.589 52.037 0.139 0.000 0.623 36 A CB -0.667 18.417 19.000 0.139 0.000 0.818 36 A HN 0.528 nan 8.150 nan 0.000 0.443 37 Q N -0.721 119.084 119.800 0.009 0.000 2.096 37 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 37 Q C 2.483 178.565 176.000 0.137 0.000 0.982 37 Q CA 1.692 57.530 55.803 0.059 0.000 0.850 37 Q CB -0.280 28.434 28.738 -0.039 0.000 0.901 37 Q HN 0.698 nan 8.270 nan 0.000 0.422 38 S N 0.163 115.924 115.700 0.102 0.000 2.359 38 S HA -0.211 4.260 4.470 0.001 0.000 0.223 38 S C 1.672 176.378 174.600 0.176 0.000 1.039 38 S CA 1.339 59.603 58.200 0.108 0.000 1.042 38 S CB -0.354 62.903 63.200 0.095 0.000 0.915 38 S HN 0.460 nan 8.310 nan 0.000 0.439 39 F N 1.055 121.093 119.950 0.147 0.000 2.134 39 F HA -0.029 4.499 4.527 0.002 0.000 0.299 39 F C 2.037 177.976 175.800 0.232 0.000 1.097 39 F CA 1.638 59.770 58.000 0.219 0.000 1.264 39 F CB -1.102 38.045 39.000 0.244 0.000 1.001 39 F HN 0.420 nan 8.300 nan 0.000 0.479 40 Y N 1.288 121.559 120.300 -0.050 0.000 2.128 40 Y HA -0.293 4.258 4.550 0.001 0.000 0.284 40 Y C 2.505 178.314 175.900 -0.151 0.000 1.154 40 Y CA 2.401 60.430 58.100 -0.118 0.000 1.149 40 Y CB -0.742 37.743 38.460 0.041 0.000 0.976 40 Y HN 0.228 nan 8.280 nan 0.000 0.505 41 Q N -0.281 119.496 119.800 -0.037 0.000 2.084 41 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 41 Q C 2.315 178.178 176.000 -0.229 0.000 0.978 41 Q CA 1.911 57.636 55.803 -0.130 0.000 0.844 41 Q CB -0.165 28.556 28.738 -0.027 0.000 0.898 41 Q HN 0.489 nan 8.270 nan 0.000 0.426 42 R N 0.017 120.364 120.500 -0.255 0.000 2.075 42 R HA -0.119 4.222 4.340 0.001 0.000 0.232 42 R C 2.258 178.348 176.300 -0.349 0.000 1.126 42 R CA 0.911 56.788 56.100 -0.371 0.000 0.963 42 R CB -0.395 29.564 30.300 -0.568 0.000 0.858 42 R HN 0.146 nan 8.270 nan 0.000 0.435 43 L N 1.178 122.152 121.223 -0.415 0.000 2.012 43 L HA -0.145 4.196 4.340 0.001 0.000 0.210 43 L C 2.023 178.730 176.870 -0.270 0.000 1.073 43 L CA 1.552 56.188 54.840 -0.341 0.000 0.748 43 L CB -0.544 41.203 42.059 -0.520 0.000 0.891 43 L HN 0.189 nan 8.230 nan 0.000 0.431 44 L N -1.306 119.702 121.223 -0.358 0.000 2.042 44 L HA -0.215 4.126 4.340 0.001 0.000 0.210 44 L C 2.390 179.131 176.870 -0.216 0.000 1.076 44 L CA 1.302 55.955 54.840 -0.312 0.000 0.749 44 L CB -0.416 41.385 42.059 -0.430 0.000 0.893 44 L HN 0.411 nan 8.230 nan 0.000 0.432 45 L N -0.527 120.570 121.223 -0.210 0.000 2.056 45 L HA -0.199 4.142 4.340 0.001 0.000 0.207 45 L C 2.343 179.094 176.870 -0.198 0.000 1.078 45 L CA 1.802 56.548 54.840 -0.157 0.000 0.749 45 L CB -1.076 40.907 42.059 -0.126 0.000 0.901 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 L N 0.740 121.818 121.223 -0.242 0.000 2.046 46 L HA -0.218 4.123 4.340 0.001 0.000 0.208 46 L C 2.506 179.179 176.870 -0.328 0.000 1.077 46 L CA 1.966 56.571 54.840 -0.391 0.000 0.747 46 L CB -0.910 41.018 42.059 -0.218 0.000 0.896 46 L HN 0.495 nan 8.230 nan 0.000 0.432 47 N N -0.560 118.038 118.700 -0.171 0.000 2.069 47 N HA -0.289 4.451 4.740 0.001 0.000 0.191 47 N C 1.926 177.380 175.510 -0.093 0.000 1.031 47 N CA 1.715 54.712 53.050 -0.089 0.000 0.852 47 N CB -0.071 38.377 38.487 -0.064 0.000 1.018 47 N HN 0.554 nan 8.380 nan 0.000 0.423 48 E N 0.420 120.550 120.200 -0.117 0.000 2.051 48 E HA -0.245 4.106 4.350 0.001 0.000 0.192 48 E C 1.756 178.296 176.600 -0.101 0.000 0.991 48 E CA 1.225 57.571 56.400 -0.089 0.000 0.799 48 E CB -0.061 29.589 29.700 -0.084 0.000 0.748 48 E HN 0.318 nan 8.360 nan 0.000 0.449 49 E N 0.351 120.430 120.200 -0.203 0.000 2.085 49 E HA -0.177 4.174 4.350 0.001 0.000 0.194 49 E C 1.733 178.266 176.600 -0.112 0.000 0.994 49 E CA 1.508 57.756 56.400 -0.253 0.000 0.801 49 E CB -0.319 28.955 29.700 -0.709 0.000 0.743 49 E HN 0.354 nan 8.360 nan 0.000 0.453 50 A N 0.685 123.455 122.820 -0.083 0.000 1.877 50 A HA -0.172 4.149 4.320 0.001 0.000 0.216 50 A C 2.169 179.802 177.584 0.082 0.000 1.186 50 A CA 1.585 53.719 52.037 0.162 0.000 0.620 50 A CB -0.620 18.495 19.000 0.193 0.000 0.822 50 A HN 0.321 nan 8.150 nan 0.000 0.443 51 I N -0.115 120.472 120.570 0.029 0.000 2.142 51 I HA -0.212 3.959 4.170 0.001 0.000 0.240 51 I C 2.533 178.663 176.117 0.022 0.000 1.078 51 I CA 1.266 62.579 61.300 0.021 0.000 1.343 51 I CB -1.426 36.578 38.000 0.006 0.000 1.046 51 I HN 0.291 nan 8.210 nan 0.000 0.405 52 L N 0.544 121.777 121.223 0.016 0.000 2.046 52 L HA -0.201 4.140 4.340 0.001 0.000 0.208 52 L C 2.575 179.469 176.870 0.039 0.000 1.077 52 L CA 1.854 56.708 54.840 0.023 0.000 0.747 52 L CB -0.526 41.545 42.059 0.020 0.000 0.896 52 L HN 0.339 nan 8.230 nan 0.000 0.432 53 S N -1.450 114.287 115.700 0.061 0.000 2.503 53 S HA 0.157 4.628 4.470 0.001 0.000 0.215 53 S C 1.626 176.256 174.600 0.051 0.000 1.003 53 S CA 0.384 58.630 58.200 0.076 0.000 0.910 53 S CB 0.632 63.913 63.200 0.136 0.000 0.790 53 S HN 0.494 nan 8.310 nan 0.000 0.514 54 G N 0.942 109.770 108.800 0.046 0.000 2.168 54 G HA2 -0.272 3.689 3.960 0.001 0.000 0.263 54 G HA3 -0.272 3.689 3.960 0.001 0.000 0.263 54 G C -0.175 174.718 174.900 -0.011 0.000 0.977 54 G CA 0.465 45.576 45.100 0.018 0.000 0.659 54 G HN 0.648 nan 8.290 nan 0.000 0.533 55 Q N 0.254 120.048 119.800 -0.011 0.000 2.214 55 Q HA 0.549 4.889 4.340 0.001 0.000 0.251 55 Q C -0.851 175.033 176.000 -0.194 0.000 0.936 55 Q CA -0.833 54.873 55.803 -0.163 0.000 0.894 55 Q CB 1.105 29.672 28.738 -0.286 0.000 1.252 55 Q HN 0.229 nan 8.270 nan 0.000 0.448 56 D N 0.826 121.041 120.400 -0.309 0.000 2.210 56 D HA 0.418 5.059 4.640 0.001 0.000 0.249 56 D C -0.955 175.120 176.300 -0.375 0.000 1.062 56 D CA 0.145 54.045 54.000 -0.167 0.000 0.891 56 D CB 0.675 41.423 40.800 -0.087 0.000 1.186 56 D HN 0.236 nan 8.370 nan 0.000 0.432 57 F N -0.158 119.889 119.950 0.162 0.000 2.679 57 F HA 0.797 5.325 4.527 0.002 0.000 0.341 57 F C 0.919 176.937 175.800 0.363 0.000 1.095 57 F CA -0.606 57.540 58.000 0.243 0.000 1.004 57 F CB 2.130 41.103 39.000 -0.045 0.000 1.388 57 F HN 0.339 nan 8.300 nan 0.000 0.505 58 G N -0.455 108.579 108.800 0.390 0.000 2.576 58 G HA2 0.561 4.522 3.960 0.001 0.000 0.290 58 G HA3 0.561 4.522 3.960 0.001 0.000 0.290 58 G C -2.566 172.258 174.900 -0.127 0.000 1.442 58 G CA -0.694 44.379 45.100 -0.045 0.000 0.792 58 G HN 0.480 nan 8.290 nan 0.000 0.491 59 V N 0.411 120.129 119.914 -0.326 0.000 2.531 59 V HA 0.629 4.750 4.120 0.001 0.000 0.301 59 V C 0.046 175.818 176.094 -0.536 0.000 1.034 59 V CA -0.820 61.241 62.300 -0.398 0.000 0.865 59 V CB 1.674 33.312 31.823 -0.308 0.000 0.995 59 V HN 0.785 nan 8.190 nan 0.000 0.424 60 R N 4.281 124.475 120.500 -0.509 0.000 2.294 60 R HA 0.686 5.027 4.340 0.001 0.000 0.319 60 R C -1.163 174.850 176.300 -0.478 0.000 0.984 60 R CA -0.551 55.263 56.100 -0.477 0.000 0.861 60 R CB 1.038 31.123 30.300 -0.359 0.000 1.104 60 R HN 0.712 nan 8.270 nan 0.000 0.451 61 I N 3.916 124.161 120.570 -0.542 0.000 2.321 61 I HA 0.205 4.376 4.170 0.001 0.000 0.291 61 I C -0.571 175.371 176.117 -0.291 0.000 0.998 61 I CA -0.504 60.485 61.300 -0.518 0.000 1.227 61 I CB 1.698 39.164 38.000 -0.890 0.000 1.368 61 I HN 0.386 nan 8.210 nan 0.000 0.466 62 D N 6.417 126.710 120.400 -0.179 0.000 2.472 62 D HA 0.127 4.767 4.640 0.001 0.000 0.234 62 D C 1.237 177.527 176.300 -0.016 0.000 1.088 62 D CA -0.175 53.783 54.000 -0.070 0.000 0.882 62 D CB 2.022 42.780 40.800 -0.070 0.000 1.037 62 D HN 0.417 nan 8.370 nan 0.000 0.520 63 V N -0.178 119.776 119.914 0.067 0.000 2.515 63 V HA -0.160 3.961 4.120 0.001 0.000 0.250 63 V C 1.200 177.320 176.094 0.043 0.000 1.058 63 V CA 1.331 63.683 62.300 0.088 0.000 1.064 63 V CB -0.074 31.854 31.823 0.174 0.000 0.675 63 V HN 0.155 nan 8.190 nan 0.000 0.461 64 D N 1.509 121.934 120.400 0.041 0.000 2.194 64 D HA -0.057 4.583 4.640 0.001 0.000 0.204 64 D C 2.305 178.616 176.300 0.019 0.000 0.964 64 D CA 2.053 56.076 54.000 0.038 0.000 0.846 64 D CB -0.194 40.636 40.800 0.050 0.000 0.962 64 D HN 0.760 nan 8.370 nan 0.000 0.490 65 T N -2.312 112.244 114.554 0.003 0.000 3.086 65 T HA 0.166 4.517 4.350 0.001 0.000 0.250 65 T C 0.691 175.372 174.700 -0.032 0.000 1.074 65 T CA -0.384 61.709 62.100 -0.012 0.000 0.988 65 T CB 0.101 68.963 68.868 -0.010 0.000 0.988 65 T HN 0.031 nan 8.240 nan 0.000 0.530 66 R N 0.185 120.661 120.500 -0.041 0.000 3.422 66 R HA -0.151 4.190 4.340 0.001 0.000 0.267 66 R C -0.060 176.196 176.300 -0.073 0.000 1.074 66 R CA 0.372 56.432 56.100 -0.066 0.000 0.718 66 R CB -1.910 28.343 30.300 -0.078 0.000 1.157 66 R HN 0.528 nan 8.270 nan 0.000 0.440 67 R N 0.855 121.306 120.500 -0.082 0.000 2.637 67 R HA 0.598 4.939 4.340 0.001 0.000 0.291 67 R C -0.804 175.398 176.300 -0.162 0.000 0.963 67 R CA -0.718 55.328 56.100 -0.090 0.000 0.901 67 R CB 1.122 31.382 30.300 -0.067 0.000 1.160 67 R HN 0.123 nan 8.270 nan 0.000 0.457 68 L N 2.788 123.905 121.223 -0.176 0.000 2.333 68 L HA 0.506 4.847 4.340 0.001 0.000 0.280 68 L C -0.689 175.931 176.870 -0.416 0.000 1.004 68 L CA -0.646 53.986 54.840 -0.348 0.000 0.820 68 L CB 2.367 44.244 42.059 -0.302 0.000 1.247 68 L HN 0.667 nan 8.230 nan 0.000 0.416 69 T N 2.207 116.432 114.554 -0.548 0.000 2.841 69 T HA 0.594 4.945 4.350 0.001 0.000 0.283 69 T C -0.752 173.617 174.700 -0.552 0.000 1.000 69 T CA -0.380 61.494 62.100 -0.376 0.000 0.977 69 T CB 1.066 69.836 68.868 -0.163 0.000 0.979 69 T HN 0.074 nan 8.240 nan 0.000 0.446 70 F N 2.896 122.911 119.950 0.110 0.000 2.388 70 F HA 0.604 5.132 4.527 0.002 0.000 0.358 70 F C -0.036 175.935 175.800 0.286 0.000 1.122 70 F CA -0.958 57.153 58.000 0.185 0.000 1.056 70 F CB 0.715 39.859 39.000 0.240 0.000 1.155 70 F HN 0.188 nan 8.300 nan 0.000 0.461 71 L N 2.697 124.154 121.223 0.390 0.000 2.323 71 L HA 0.596 4.937 4.340 0.001 0.000 0.265 71 L C -0.636 176.581 176.870 0.579 0.000 1.012 71 L CA -0.924 54.175 54.840 0.432 0.000 0.820 71 L CB 2.279 44.502 42.059 0.272 0.000 1.334 71 L HN 0.521 nan 8.230 nan 0.000 0.427 72 Q N 1.737 121.815 119.800 0.463 0.000 2.340 72 Q HA 0.448 4.789 4.340 0.001 0.000 0.268 72 Q C -1.542 174.412 176.000 -0.075 0.000 1.031 72 Q CA -0.954 54.865 55.803 0.026 0.000 0.804 72 Q CB 2.449 31.147 28.738 -0.067 0.000 1.286 72 Q HN 0.506 nan 8.270 nan 0.000 0.448 73 L N 3.281 124.162 121.223 -0.570 0.000 2.313 73 L HA 0.408 4.749 4.340 0.001 0.000 0.282 73 L C -0.571 175.978 176.870 -0.536 0.000 1.092 73 L CA 0.820 55.079 54.840 -0.968 0.000 0.831 73 L CB 1.381 42.533 42.059 -1.511 0.000 1.159 73 L HN 0.675 nan 8.230 nan 0.000 0.442 74 T N 3.184 117.508 114.554 -0.383 0.000 2.912 74 T HA 0.656 5.007 4.350 0.001 0.000 0.288 74 T C 0.972 175.545 174.700 -0.210 0.000 1.030 74 T CA -0.023 61.937 62.100 -0.233 0.000 1.020 74 T CB 1.624 70.420 68.868 -0.120 0.000 1.056 74 T HN 0.772 nan 8.240 nan 0.000 0.480 75 A N 2.497 125.224 122.820 -0.155 0.000 1.897 75 A HA 0.003 4.324 4.320 0.001 0.000 0.215 75 A C 1.845 179.376 177.584 -0.088 0.000 1.181 75 A CA 1.926 53.889 52.037 -0.124 0.000 0.620 75 A CB -0.517 18.426 19.000 -0.094 0.000 0.821 75 A HN 0.929 nan 8.150 nan 0.000 0.443 76 D N -1.005 119.355 120.400 -0.067 0.000 2.249 76 D HA -0.025 4.615 4.640 0.001 0.000 0.205 76 D C 1.148 177.429 176.300 -0.032 0.000 0.962 76 D CA 1.211 55.186 54.000 -0.041 0.000 0.860 76 D CB -0.199 40.585 40.800 -0.027 0.000 0.955 76 D HN 0.282 nan 8.370 nan 0.000 0.505 77 K N -0.668 119.709 120.400 -0.038 0.000 2.477 77 K HA 0.495 4.816 4.320 0.001 0.000 0.208 77 K C 1.037 177.627 176.600 -0.016 0.000 1.117 77 K CA 0.109 56.389 56.287 -0.012 0.000 1.039 77 K CB 0.666 33.172 32.500 0.010 0.000 0.937 77 K HN 0.540 nan 8.250 nan 0.000 0.570 78 G N 1.136 109.888 108.800 -0.079 0.000 2.564 78 G HA2 -0.303 3.658 3.960 0.001 0.000 0.273 78 G HA3 -0.303 3.658 3.960 0.001 0.000 0.273 78 G C -0.363 174.457 174.900 -0.132 0.000 1.242 78 G CA 0.121 45.139 45.100 -0.137 0.000 0.951 78 G HN 0.477 nan 8.290 nan 0.000 0.564 79 W N 1.695 123.006 121.300 0.018 0.000 2.308 79 W HA 0.569 5.230 4.660 0.001 0.000 0.324 79 W C 0.761 177.303 176.519 0.037 0.000 1.387 79 W CA -0.122 57.239 57.345 0.027 0.000 1.250 79 W CB 0.684 30.167 29.460 0.038 0.000 1.257 79 W HN 0.457 nan 8.180 nan 0.000 0.554 80 Q N 2.267 122.247 119.800 0.300 0.000 2.451 80 Q HA 0.316 4.657 4.340 0.001 0.000 0.281 80 Q C -0.570 175.593 176.000 0.272 0.000 1.099 80 Q CA -1.347 54.590 55.803 0.224 0.000 0.806 80 Q CB 2.067 30.897 28.738 0.154 0.000 1.419 80 Q HN 0.414 nan 8.270 nan 0.000 0.427 81 K N 0.668 121.202 120.400 0.224 0.000 2.448 81 K HA -0.016 4.305 4.320 0.001 0.000 0.278 81 K C -0.296 176.513 176.600 0.348 0.000 1.009 81 K CA 0.002 56.446 56.287 0.261 0.000 0.995 81 K CB 0.478 33.085 32.500 0.179 0.000 0.917 81 K HN 0.425 nan 8.250 nan 0.000 0.481 82 W N 5.042 126.475 121.300 0.222 0.000 2.546 82 W HA 0.009 4.670 4.660 0.001 0.000 0.323 82 W C -0.549 176.064 176.519 0.157 0.000 1.272 82 W CA -0.448 57.041 57.345 0.240 0.000 1.404 82 W CB 0.244 29.919 29.460 0.359 0.000 1.411 82 W HN 0.385 nan 8.180 nan 0.000 0.480 83 Q N 5.447 125.279 119.800 0.053 0.000 2.296 83 Q HA 0.141 4.481 4.340 0.001 0.000 0.263 83 Q C -0.246 175.522 176.000 -0.385 0.000 1.026 83 Q CA 0.169 55.895 55.803 -0.127 0.000 0.912 83 Q CB 0.553 29.287 28.738 -0.007 0.000 1.198 83 Q HN 0.749 nan 8.270 nan 0.000 0.407 84 N N -0.517 117.857 118.700 -0.543 0.000 2.927 84 N HA 0.270 5.010 4.740 0.001 0.000 0.248 84 N C -1.021 174.238 175.510 -0.418 0.000 1.443 84 N CA -0.647 52.004 53.050 -0.667 0.000 0.870 84 N CB 1.085 38.578 38.487 -1.657 0.000 1.444 84 N HN -0.004 nan 8.380 nan 0.000 0.519 85 D N -0.725 119.488 120.400 -0.312 0.000 2.424 85 D HA 0.198 4.839 4.640 0.001 0.000 0.220 85 D C -0.386 175.805 176.300 -0.182 0.000 1.150 85 D CA 0.226 54.112 54.000 -0.191 0.000 0.831 85 D CB 0.373 41.108 40.800 -0.108 0.000 0.981 85 D HN 0.397 nan 8.370 nan 0.000 0.500 89 N N -0.034 118.724 118.700 0.096 0.000 2.203 89 N HA 0.233 4.974 4.740 0.001 0.000 0.207 89 N C 0.020 175.780 175.510 0.417 0.000 1.130 89 N CA -0.388 52.840 53.050 0.297 0.000 0.861 89 N CB 0.634 39.263 38.487 0.237 0.000 1.005 89 N HN 0.854 nan 8.380 nan 0.000 0.507 90 Q N 0.142 120.117 119.800 0.291 0.000 2.284 90 Q HA 0.390 4.731 4.340 0.001 0.000 0.269 90 Q C -1.668 174.446 176.000 0.190 0.000 1.026 90 Q CA -0.577 55.356 55.803 0.217 0.000 0.831 90 Q CB 1.757 30.557 28.738 0.103 0.000 1.322 90 Q HN 0.338 nan 8.270 nan 0.000 0.419 91 T N -0.376 114.294 114.554 0.192 0.000 2.893 91 T HA 0.759 5.110 4.350 0.001 0.000 0.291 91 T C -0.557 174.176 174.700 0.055 0.000 1.028 91 T CA -0.583 61.600 62.100 0.139 0.000 0.995 91 T CB 1.936 70.930 68.868 0.209 0.000 1.051 91 T HN 0.375 nan 8.240 nan 0.000 0.470 92 T N 3.176 117.748 114.554 0.029 0.000 2.848 92 T HA 0.502 4.853 4.350 0.001 0.000 0.285 92 T C 0.170 174.863 174.700 -0.013 0.000 0.995 92 T CA -0.774 61.324 62.100 -0.005 0.000 0.970 92 T CB 0.945 69.808 68.868 -0.009 0.000 0.976 92 T HN 0.609 nan 8.240 nan 0.000 0.441 93 L N 3.040 124.243 121.223 -0.035 0.000 2.461 93 L HA 0.283 4.624 4.340 0.001 0.000 0.272 93 L C 1.089 177.933 176.870 -0.044 0.000 1.197 93 L CA -0.583 54.230 54.840 -0.046 0.000 0.836 93 L CB 0.288 42.299 42.059 -0.081 0.000 1.105 93 L HN 0.647 nan 8.230 nan 0.000 0.477 94 K N 0.923 121.299 120.400 -0.042 0.000 2.219 94 K HA 0.161 4.482 4.320 0.001 0.000 0.258 94 K C -0.142 176.430 176.600 -0.047 0.000 1.008 94 K CA -0.823 55.441 56.287 -0.038 0.000 0.928 94 K CB 0.561 33.042 32.500 -0.032 0.000 0.983 94 K HN 0.293 nan 8.250 nan 0.000 0.484 95 E N 0.502 120.678 120.200 -0.040 0.000 2.529 95 E HA 0.034 4.385 4.350 0.001 0.000 0.259 95 E C 0.821 177.397 176.600 -0.041 0.000 0.966 95 E CA 1.758 58.133 56.400 -0.042 0.000 0.937 95 E CB 0.031 29.710 29.700 -0.036 0.000 0.923 95 E HN 0.797 nan 8.360 nan 0.000 0.468 96 G N 3.236 112.009 108.800 -0.046 0.000 2.218 96 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 96 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 96 G C -0.063 174.802 174.900 -0.059 0.000 0.994 96 G CA 0.056 45.133 45.100 -0.039 0.000 0.637 96 G HN 0.448 nan 8.290 nan 0.000 0.505 97 L N 0.416 121.583 121.223 -0.093 0.000 2.334 97 L HA 0.776 5.117 4.340 0.001 0.000 0.273 97 L C 0.324 177.042 176.870 -0.254 0.000 1.013 97 L CA -0.861 53.882 54.840 -0.162 0.000 0.816 97 L CB 1.893 43.871 42.059 -0.135 0.000 1.278 97 L HN 0.210 nan 8.230 nan 0.000 0.431 98 Q N 1.900 121.399 119.800 -0.502 0.000 2.484 98 Q HA 0.742 5.083 4.340 0.001 0.000 0.285 98 Q C -1.598 173.864 176.000 -0.896 0.000 1.097 98 Q CA -0.916 54.515 55.803 -0.620 0.000 0.802 98 Q CB 3.199 31.571 28.738 -0.610 0.000 1.444 98 Q HN 0.405 nan 8.270 nan 0.000 0.429 99 L N -2.316 118.614 121.223 -0.488 0.000 2.350 99 L HA 0.858 5.198 4.340 0.001 0.000 0.260 99 L C -1.057 175.869 176.870 0.093 0.000 1.015 99 L CA -0.634 54.081 54.840 -0.208 0.000 0.821 99 L CB 1.860 43.864 42.059 -0.093 0.000 1.370 99 L HN 0.458 nan 8.230 nan 0.000 0.416 100 D N -0.444 120.143 120.400 0.311 0.000 2.615 100 D HA 0.725 5.366 4.640 0.001 0.000 0.267 100 D C -1.789 174.891 176.300 0.634 0.000 1.236 100 D CA -0.047 54.188 54.000 0.391 0.000 0.839 100 D CB 2.668 43.592 40.800 0.206 0.000 1.380 100 D HN 0.611 nan 8.370 nan 0.000 0.433 101 F N -0.647 119.603 119.950 0.500 0.000 2.668 101 F HA 0.674 5.201 4.527 0.001 0.000 0.309 101 F C -1.421 174.565 175.800 0.310 0.000 1.117 101 F CA -0.898 57.379 58.000 0.460 0.000 0.951 101 F CB 1.221 40.360 39.000 0.233 0.000 1.323 101 F HN 0.215 nan 8.300 nan 0.000 0.451 102 E N 2.805 123.061 120.200 0.093 0.000 2.317 102 E HA 0.647 4.998 4.350 0.001 0.000 0.270 102 E C -1.938 174.704 176.600 0.070 0.000 0.885 102 E CA -1.085 55.179 56.400 -0.226 0.000 0.760 102 E CB 3.016 32.330 29.700 -0.644 0.000 1.227 102 E HN 0.778 nan 8.360 nan 0.000 0.434 103 L N 2.540 123.775 121.223 0.020 0.000 2.287 103 L HA 0.453 4.794 4.340 0.001 0.000 0.287 103 L C 1.014 177.912 176.870 0.046 0.000 1.022 103 L CA 0.018 54.941 54.840 0.139 0.000 0.814 103 L CB 1.140 43.286 42.059 0.145 0.000 1.217 103 L HN 1.104 nan 8.230 nan 0.000 0.420 104 G N 3.143 111.986 108.800 0.072 0.000 2.651 104 G HA2 -0.353 3.608 3.960 0.001 0.000 0.315 104 G HA3 -0.353 3.608 3.960 0.001 0.000 0.315 104 G C 0.808 175.680 174.900 -0.046 0.000 1.258 104 G CA 0.290 45.403 45.100 0.021 0.000 1.002 104 G HN 0.917 nan 8.290 nan 0.000 0.551 105 G N 1.406 110.176 108.800 -0.050 0.000 3.181 105 G HA2 0.548 4.509 3.960 0.001 0.000 0.219 105 G HA3 0.548 4.509 3.960 0.001 0.000 0.219 105 G C 0.894 175.722 174.900 -0.119 0.000 1.182 105 G CA 1.126 46.175 45.100 -0.085 0.000 0.791 105 G HN 1.327 nan 8.290 nan 0.000 0.537 106 G N -0.385 108.338 108.800 -0.128 0.000 2.621 106 G HA2 0.535 4.496 3.960 0.001 0.000 0.271 106 G HA3 0.535 4.496 3.960 0.001 0.000 0.271 106 G C 0.328 175.082 174.900 -0.243 0.000 1.236 106 G CA 0.128 45.141 45.100 -0.146 0.000 0.958 106 G HN 0.478 nan 8.290 nan 0.000 0.512 107 A N -1.096 121.602 122.820 -0.203 0.000 2.313 107 A HA 0.528 4.849 4.320 0.001 0.000 0.261 107 A C -0.370 177.050 177.584 -0.273 0.000 1.090 107 A CA -0.539 51.364 52.037 -0.223 0.000 0.807 107 A CB 0.133 19.076 19.000 -0.095 0.000 1.055 107 A HN 0.599 nan 8.150 nan 0.000 0.492 108 W N -0.063 121.171 121.300 -0.110 0.000 2.193 108 W HA 0.177 4.838 4.660 0.001 0.000 0.338 108 W C 1.301 177.698 176.519 -0.203 0.000 1.310 108 W CA -0.212 57.046 57.345 -0.144 0.000 1.243 108 W CB 0.523 29.932 29.460 -0.084 0.000 1.165 108 W HN 0.656 nan 8.180 nan 0.000 0.566 109 Q N 1.549 121.308 119.800 -0.069 0.000 2.250 109 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 109 Q C 0.610 176.582 176.000 -0.047 0.000 0.941 109 Q CA 0.698 56.368 55.803 -0.222 0.000 0.872 109 Q CB -0.160 28.156 28.738 -0.704 0.000 0.965 109 Q HN 0.470 nan 8.270 nan 0.000 0.480 110 K N 2.833 123.258 120.400 0.043 0.000 2.350 110 K HA -0.004 4.317 4.320 0.001 0.000 0.279 110 K C -0.353 176.273 176.600 0.043 0.000 1.027 110 K CA -0.168 56.156 56.287 0.063 0.000 0.969 110 K CB 0.553 33.110 32.500 0.095 0.000 0.954 110 K HN 0.017 nan 8.250 nan 0.000 0.474 111 D N 1.863 122.280 120.400 0.028 0.000 2.414 111 D HA 0.001 4.642 4.640 0.001 0.000 0.251 111 D C 0.152 176.456 176.300 0.007 0.000 1.252 111 D CA -0.221 53.786 54.000 0.012 0.000 0.999 111 D CB 0.525 41.325 40.800 0.000 0.000 1.093 111 D HN 0.365 nan 8.370 nan 0.000 0.515 112 D N -1.363 119.032 120.400 -0.008 0.000 2.340 112 D HA 0.019 4.660 4.640 0.001 0.000 0.220 112 D C 0.197 176.479 176.300 -0.030 0.000 1.039 112 D CA 0.065 54.056 54.000 -0.015 0.000 0.866 112 D CB 0.071 40.859 40.800 -0.019 0.000 0.913 112 D HN 0.266 nan 8.370 nan 0.000 0.523 113 R N 0.529 121.001 120.500 -0.047 0.000 2.679 113 R HA 0.138 4.479 4.340 0.001 0.000 0.268 113 R C 1.634 177.894 176.300 -0.067 0.000 1.044 113 R CA -0.178 55.862 56.100 -0.099 0.000 1.105 113 R CB 0.995 31.208 30.300 -0.145 0.000 0.989 113 R HN 0.043 nan 8.270 nan 0.000 0.447 114 L N 2.274 123.440 121.223 -0.095 0.000 2.201 114 L HA -0.012 4.329 4.340 0.001 0.000 0.212 114 L C 0.458 177.427 176.870 0.164 0.000 1.105 114 L CA 1.074 55.937 54.840 0.038 0.000 0.775 114 L CB -0.324 41.798 42.059 0.104 0.000 0.913 114 L HN 0.552 nan 8.230 nan 0.000 0.440 115 F N -3.399 116.543 119.950 -0.013 0.000 2.688 115 F HA 0.408 4.936 4.527 0.001 0.000 0.308 115 F C -0.801 174.990 175.800 -0.014 0.000 1.117 115 F CA -1.620 56.367 58.000 -0.022 0.000 0.976 115 F CB 0.644 39.620 39.000 -0.041 0.000 1.291 115 F HN -0.320 nan 8.300 nan 0.000 0.439 116 N N 3.442 122.234 118.700 0.155 0.000 2.406 116 N HA 0.385 5.126 4.740 0.001 0.000 0.251 116 N C -2.030 173.606 175.510 0.210 0.000 1.069 116 N CA -2.522 50.583 53.050 0.091 0.000 0.947 116 N CB 1.396 39.931 38.487 0.081 0.000 1.111 116 N HN 0.389 nan 8.380 nan 0.000 0.497 117 P HA -0.002 nan 4.420 nan 0.000 0.221 117 P C 1.035 178.474 177.300 0.232 0.000 1.145 117 P CA 0.816 64.074 63.100 0.263 0.000 0.795 117 P CB 0.183 31.992 31.700 0.182 0.000 0.775 118 G N -0.272 108.662 108.800 0.224 0.000 2.551 118 G HA2 -0.146 3.815 3.960 0.001 0.000 0.216 118 G HA3 -0.146 3.815 3.960 0.001 0.000 0.216 118 G C 1.556 176.643 174.900 0.311 0.000 1.137 118 G CA 0.806 46.089 45.100 0.304 0.000 0.798 118 G HN 0.423 nan 8.290 nan 0.000 0.536 119 S N -0.127 115.681 115.700 0.180 0.000 2.558 119 S HA 0.205 4.676 4.470 0.001 0.000 0.217 119 S C 2.145 176.780 174.600 0.058 0.000 0.975 119 S CA -0.137 58.142 58.200 0.133 0.000 0.912 119 S CB -0.116 63.137 63.200 0.089 0.000 0.776 119 S HN 0.249 nan 8.310 nan 0.000 0.526 120 L N 0.138 121.310 121.223 -0.085 0.000 2.083 120 L HA 0.105 4.445 4.340 0.001 0.000 0.209 120 L C 0.238 176.946 176.870 -0.269 0.000 1.083 120 L CA 0.580 55.257 54.840 -0.271 0.000 0.752 120 L CB -0.536 41.239 42.059 -0.472 0.000 0.899 120 L HN 0.317 nan 8.230 nan 0.000 0.433 121 F N 0.892 120.844 119.950 0.004 0.000 2.578 121 F HA -0.015 4.513 4.527 0.001 0.000 0.381 121 F C 0.886 176.685 175.800 -0.001 0.000 1.069 121 F CA -0.410 57.590 58.000 -0.001 0.000 1.231 121 F CB -0.205 38.799 39.000 0.006 0.000 1.086 121 F HN -0.017 nan 8.300 nan 0.000 0.564 137 P HA 0.136 nan 4.420 nan 0.000 0.264 137 P C -0.615 176.633 177.300 -0.087 0.000 1.183 137 P CA 0.140 63.232 63.100 -0.014 0.000 0.763 137 P CB 0.359 32.038 31.700 -0.036 0.000 0.807 138 A N 5.851 128.610 122.820 -0.102 0.000 2.483 138 A HA 0.334 4.655 4.320 0.001 0.000 0.238 138 A C -1.885 175.408 177.584 -0.485 0.000 1.070 138 A CA -0.839 51.006 52.037 -0.320 0.000 0.770 138 A CB -0.895 18.037 19.000 -0.114 0.000 1.008 138 A HN 0.439 nan 8.150 nan 0.000 0.497 139 P HA 0.213 nan 4.420 nan 0.000 0.274 139 P C -0.485 176.298 177.300 -0.861 0.000 1.231 139 P CA -0.102 62.504 63.100 -0.825 0.000 0.790 139 P CB 0.918 31.989 31.700 -1.049 0.000 0.951 140 Q N 0.708 120.097 119.800 -0.686 0.000 2.269 140 Q HA 0.135 4.476 4.340 0.001 0.000 0.201 140 Q C 0.337 175.901 176.000 -0.728 0.000 0.946 140 Q CA 0.976 56.432 55.803 -0.579 0.000 0.877 140 Q CB -0.174 28.373 28.738 -0.319 0.000 0.963 140 Q HN 0.433 nan 8.270 nan 0.000 0.472 141 L N 1.265 122.020 121.223 -0.780 0.000 2.280 141 L HA 0.423 4.764 4.340 0.001 0.000 0.287 141 L C -0.958 175.563 176.870 -0.582 0.000 1.023 141 L CA -0.712 53.781 54.840 -0.578 0.000 0.819 141 L CB 0.621 42.343 42.059 -0.562 0.000 1.212 141 L HN 0.011 nan 8.230 nan 0.000 0.420 142 F N 2.649 122.567 119.950 -0.054 0.000 2.408 142 F HA 0.378 4.906 4.527 0.001 0.000 0.344 142 F C 0.363 176.213 175.800 0.083 0.000 1.112 142 F CA -0.708 57.310 58.000 0.030 0.000 1.096 142 F CB 1.623 40.676 39.000 0.088 0.000 1.129 142 F HN 0.018 nan 8.300 nan 0.000 0.486 143 V N 5.721 125.815 119.914 0.300 0.000 2.266 143 V HA 0.305 4.426 4.120 0.001 0.000 0.271 143 V C 0.003 176.248 176.094 0.252 0.000 1.032 143 V CA -0.557 61.880 62.300 0.227 0.000 0.806 143 V CB 0.478 32.408 31.823 0.178 0.000 1.052 143 V HN 0.578 nan 8.190 nan 0.000 0.449 144 L N 2.783 124.123 121.223 0.196 0.000 2.399 144 L HA 0.358 4.699 4.340 0.001 0.000 0.265 144 L C 1.805 178.742 176.870 0.110 0.000 1.089 144 L CA -0.183 54.746 54.840 0.149 0.000 0.802 144 L CB 1.723 43.848 42.059 0.110 0.000 1.180 144 L HN 0.689 nan 8.230 nan 0.000 0.454 145 S N -1.334 114.413 115.700 0.077 0.000 2.474 145 S HA -0.146 4.324 4.470 0.001 0.000 0.235 145 S C 1.698 176.323 174.600 0.041 0.000 0.997 145 S CA 0.862 59.097 58.200 0.058 0.000 0.949 145 S CB -0.384 62.834 63.200 0.031 0.000 0.766 145 S HN 0.797 nan 8.310 nan 0.000 0.517 146 S N 0.704 116.427 115.700 0.039 0.000 2.481 146 S HA 0.330 4.800 4.470 0.001 0.000 0.231 146 S C 1.754 176.376 174.600 0.036 0.000 0.996 146 S CA 0.696 58.915 58.200 0.032 0.000 0.942 146 S CB -0.840 62.378 63.200 0.030 0.000 0.768 146 S HN 1.490 nan 8.310 nan 0.000 0.520 147 G N 0.480 109.309 108.800 0.047 0.000 2.176 147 G HA2 -0.213 3.747 3.960 0.001 0.000 0.232 147 G HA3 -0.213 3.747 3.960 0.001 0.000 0.232 147 G C -0.284 174.651 174.900 0.059 0.000 0.986 147 G CA -0.029 45.098 45.100 0.045 0.000 0.643 147 G HN 0.606 nan 8.290 nan 0.000 0.522 148 E N -0.162 120.080 120.200 0.071 0.000 2.366 148 E HA 0.533 4.884 4.350 0.001 0.000 0.266 148 E C -0.160 176.513 176.600 0.122 0.000 1.051 148 E CA -0.285 56.167 56.400 0.087 0.000 0.884 148 E CB 2.095 31.844 29.700 0.082 0.000 1.006 148 E HN 0.152 nan 8.360 nan 0.000 0.417 149 V N 2.341 122.340 119.914 0.140 0.000 2.709 149 V HA 0.141 4.262 4.120 0.001 0.000 0.308 149 V C -0.143 176.082 176.094 0.218 0.000 1.062 149 V CA -0.988 61.423 62.300 0.185 0.000 0.901 149 V CB 2.220 34.161 31.823 0.197 0.000 1.003 149 V HN 0.741 nan 8.190 nan 0.000 0.425 150 T N 7.033 121.733 114.554 0.244 0.000 2.822 150 T HA 0.076 4.426 4.350 0.001 0.000 0.288 150 T C -2.400 172.498 174.700 0.331 0.000 0.991 150 T CA -0.025 62.229 62.100 0.256 0.000 1.176 150 T CB 0.154 69.142 68.868 0.201 0.000 0.951 150 T HN 0.430 nan 8.240 nan 0.000 0.526 151 P HA 0.300 nan 4.420 nan 0.000 0.263 151 P C -0.593 176.880 177.300 0.289 0.000 1.195 151 P CA -0.053 63.168 63.100 0.201 0.000 0.762 151 P CB 0.100 31.865 31.700 0.108 0.000 0.799 152 F N -0.427 119.578 119.950 0.093 0.000 2.773 152 F HA 0.715 5.243 4.527 0.001 0.000 0.314 152 F C -1.613 174.263 175.800 0.125 0.000 1.160 152 F CA -0.806 57.262 58.000 0.113 0.000 0.920 152 F CB 0.845 39.936 39.000 0.152 0.000 1.323 152 F HN 0.026 nan 8.300 nan 0.000 0.457 153 T N 2.823 117.410 114.554 0.056 0.000 2.928 153 T HA 0.605 4.956 4.350 0.001 0.000 0.296 153 T C -1.754 173.244 174.700 0.497 0.000 1.000 153 T CA -0.381 61.745 62.100 0.043 0.000 0.989 153 T CB 1.561 70.442 68.868 0.021 0.000 1.005 153 T HN 0.838 nan 8.240 nan 0.000 0.442 154 L N 2.884 124.435 121.223 0.548 0.000 2.307 154 L HA 0.830 5.171 4.340 0.001 0.000 0.284 154 L C -0.234 176.903 176.870 0.445 0.000 1.023 154 L CA -0.068 55.085 54.840 0.521 0.000 0.810 154 L CB 1.822 44.073 42.059 0.319 0.000 1.231 154 L HN 0.608 nan 8.230 nan 0.000 0.423 155 S N 5.509 121.480 115.700 0.452 0.000 2.473 155 S HA 0.748 5.219 4.470 0.001 0.000 0.307 155 S C -0.749 174.085 174.600 0.391 0.000 1.094 155 S CA -0.623 57.813 58.200 0.394 0.000 1.070 155 S CB 0.584 63.915 63.200 0.218 0.000 1.019 155 S HN 0.539 nan 8.310 nan 0.000 0.480 156 I N 5.658 126.448 120.570 0.366 0.000 2.433 156 I HA 0.647 4.818 4.170 0.001 0.000 0.292 156 I C -0.927 175.364 176.117 0.290 0.000 1.001 156 I CA -0.863 60.545 61.300 0.179 0.000 1.119 156 I CB 1.484 39.544 38.000 0.100 0.000 1.289 156 I HN 0.724 nan 8.210 nan 0.000 0.438 157 F N 4.504 124.484 119.950 0.051 0.000 2.719 157 F HA 0.671 5.199 4.527 0.001 0.000 0.309 157 F C -3.228 172.585 175.800 0.022 0.000 1.138 157 F CA -2.953 55.075 58.000 0.046 0.000 0.943 157 F CB 0.588 39.586 39.000 -0.004 0.000 1.304 157 F HN 0.085 nan 8.300 nan 0.000 0.445 158 P HA 0.093 nan 4.420 nan 0.000 0.268 158 P C -0.855 176.518 177.300 0.122 0.000 1.205 158 P CA -0.343 62.812 63.100 0.093 0.000 0.771 158 P CB 0.740 32.504 31.700 0.105 0.000 0.858 159 K N 2.173 122.589 120.400 0.026 0.000 2.489 159 K HA 0.201 4.522 4.320 0.001 0.000 0.278 159 K C 1.066 177.714 176.600 0.079 0.000 1.000 159 K CA 0.998 57.311 56.287 0.043 0.000 1.012 159 K CB -0.678 31.822 32.500 0.001 0.000 0.903 159 K HN 0.777 nan 8.250 nan 0.000 0.485 160 G N 2.376 111.233 108.800 0.095 0.000 2.195 160 G HA2 -0.218 3.743 3.960 0.001 0.000 0.224 160 G HA3 -0.218 3.743 3.960 0.001 0.000 0.224 160 G C -0.241 174.696 174.900 0.061 0.000 0.990 160 G CA -0.065 45.075 45.100 0.066 0.000 0.639 160 G HN 0.614 nan 8.290 nan 0.000 0.514 161 Q N 0.009 119.876 119.800 0.111 0.000 2.359 161 Q HA 0.574 4.915 4.340 0.001 0.000 0.275 161 Q C -0.581 175.334 176.000 -0.141 0.000 1.082 161 Q CA -0.991 54.821 55.803 0.015 0.000 0.849 161 Q CB 1.618 30.386 28.738 0.051 0.000 1.377 161 Q HN 0.285 nan 8.270 nan 0.000 0.452 162 E N 1.762 121.767 120.200 -0.324 0.000 2.318 162 E HA 0.107 4.458 4.350 0.001 0.000 0.265 162 E C -1.708 174.231 176.600 -1.102 0.000 1.069 162 E CA -1.732 54.326 56.400 -0.569 0.000 0.893 162 E CB 0.691 30.176 29.700 -0.359 0.000 1.076 162 E HN 0.392 nan 8.360 nan 0.000 0.414 163 P HA -0.060 nan 4.420 nan 0.000 0.229 163 P C -0.604 176.158 177.300 -0.898 0.000 1.160 163 P CA 0.531 62.646 63.100 -1.643 0.000 0.777 163 P CB 0.187 30.734 31.700 -1.921 0.000 0.814 164 D N 2.056 122.114 120.400 -0.569 0.000 2.450 164 D HA 0.012 4.653 4.640 0.001 0.000 0.247 164 D C 0.411 176.660 176.300 -0.086 0.000 1.162 164 D CA 0.328 54.264 54.000 -0.106 0.000 0.879 164 D CB -0.229 40.565 40.800 -0.009 0.000 1.163 164 D HN 0.086 nan 8.370 nan 0.000 0.472 165 E N 0.146 120.361 120.200 0.025 0.000 2.586 165 E HA -0.265 4.086 4.350 0.001 0.000 0.259 165 E C -0.004 176.553 176.600 -0.071 0.000 1.107 165 E CA 0.253 56.642 56.400 -0.018 0.000 0.754 165 E CB -0.662 29.017 29.700 -0.034 0.000 1.335 165 E HN 0.528 nan 8.360 nan 0.000 0.411 166 Q N -0.994 118.778 119.800 -0.048 0.000 2.179 166 Q HA 0.228 4.568 4.340 0.001 0.000 0.174 166 Q C 0.320 176.324 176.000 0.007 0.000 1.044 166 Q CA -0.309 55.486 55.803 -0.012 0.000 1.105 166 Q CB 0.086 28.872 28.738 0.080 0.000 1.213 166 Q HN 0.194 nan 8.270 nan 0.000 0.574 167 W N 1.362 122.722 121.300 0.100 0.000 2.322 167 W HA 0.087 4.747 4.660 0.001 0.000 0.328 167 W C 0.438 177.043 176.519 0.143 0.000 1.395 167 W CA 0.606 58.013 57.345 0.102 0.000 1.267 167 W CB 0.366 29.883 29.460 0.096 0.000 1.259 167 W HN 0.169 nan 8.180 nan 0.000 0.560 168 R N 1.754 122.475 120.500 0.368 0.000 2.725 168 R HA 0.681 5.022 4.340 0.001 0.000 0.277 168 R C -1.451 175.041 176.300 0.319 0.000 0.987 168 R CA -1.101 55.189 56.100 0.317 0.000 0.901 168 R CB 2.252 32.690 30.300 0.229 0.000 1.207 168 R HN 0.148 nan 8.270 nan 0.000 0.463 169 V N 0.965 121.097 119.914 0.363 0.000 2.540 169 V HA 0.559 4.679 4.120 0.001 0.000 0.302 169 V C -0.402 175.784 176.094 0.154 0.000 1.035 169 V CA -0.556 61.975 62.300 0.387 0.000 0.873 169 V CB 1.992 34.243 31.823 0.714 0.000 0.992 169 V HN 0.781 nan 8.190 nan 0.000 0.428 170 T N 3.196 117.729 114.554 -0.036 0.000 2.909 170 T HA 0.762 5.113 4.350 0.001 0.000 0.299 170 T C -0.847 173.637 174.700 -0.359 0.000 1.073 170 T CA -0.138 61.720 62.100 -0.403 0.000 0.999 170 T CB 1.580 70.333 68.868 -0.192 0.000 1.098 170 T HN 1.019 nan 8.240 nan 0.000 0.477 171 A N 4.173 126.639 122.820 -0.590 0.000 2.273 171 A HA 0.647 4.968 4.320 0.001 0.000 0.315 171 A C 0.070 177.602 177.584 -0.087 0.000 1.256 171 A CA -0.622 51.334 52.037 -0.134 0.000 0.851 171 A CB 0.642 19.727 19.000 0.143 0.000 1.172 171 A HN 0.837 nan 8.150 nan 0.000 0.508 172 Q N 0.903 120.686 119.800 -0.029 0.000 2.317 172 Q HA 0.153 4.494 4.340 0.001 0.000 0.229 172 Q C 0.287 176.296 176.000 0.014 0.000 0.984 172 Q CA -0.739 55.054 55.803 -0.018 0.000 0.911 172 Q CB 1.014 29.747 28.738 -0.008 0.000 1.217 172 Q HN 0.742 nan 8.270 nan 0.000 0.501 173 E N 1.399 121.607 120.200 0.013 0.000 2.160 173 E HA -0.203 4.147 4.350 0.001 0.000 0.195 173 E C 1.274 177.892 176.600 0.029 0.000 0.991 173 E CA 1.341 57.757 56.400 0.026 0.000 0.810 173 E CB -0.138 29.572 29.700 0.016 0.000 0.742 173 E HN 0.618 nan 8.360 nan 0.000 0.466 174 N N -0.315 118.398 118.700 0.022 0.000 2.521 174 N HA -0.046 4.695 4.740 0.001 0.000 0.188 174 N C 1.269 176.797 175.510 0.030 0.000 1.146 174 N CA 1.230 54.294 53.050 0.024 0.000 0.893 174 N CB 0.281 38.779 38.487 0.018 0.000 0.975 174 N HN 0.191 nan 8.380 nan 0.000 0.451 175 G N -1.588 107.234 108.800 0.038 0.000 2.238 175 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 175 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 175 G C 0.022 174.950 174.900 0.045 0.000 0.996 175 G CA 0.190 45.318 45.100 0.046 0.000 0.632 175 G HN 0.462 nan 8.290 nan 0.000 0.503 176 T N 2.110 116.687 114.554 0.038 0.000 2.901 176 T HA 0.483 4.834 4.350 0.001 0.000 0.301 176 T C 0.078 174.810 174.700 0.053 0.000 1.012 176 T CA 0.139 62.266 62.100 0.044 0.000 1.135 176 T CB 1.883 70.775 68.868 0.040 0.000 0.936 176 T HN 0.643 nan 8.240 nan 0.000 0.539 177 L N 4.583 125.851 121.223 0.074 0.000 2.292 177 L HA 0.566 4.907 4.340 0.001 0.000 0.284 177 L C -0.071 176.936 176.870 0.229 0.000 1.065 177 L CA -0.027 54.883 54.840 0.116 0.000 0.806 177 L CB 0.375 42.465 42.059 0.052 0.000 1.175 177 L HN 0.572 nan 8.230 nan 0.000 0.431 178 R N 4.310 124.956 120.500 0.244 0.000 2.651 178 R HA 0.555 4.896 4.340 0.001 0.000 0.278 178 R C -1.711 174.673 176.300 0.139 0.000 1.010 178 R CA -1.053 55.163 56.100 0.194 0.000 0.896 178 R CB 2.096 32.442 30.300 0.077 0.000 1.211 178 R HN 0.577 nan 8.270 nan 0.000 0.456 179 L N 4.012 125.170 121.223 -0.108 0.000 2.272 179 L HA 0.468 4.809 4.340 0.001 0.000 0.289 179 L C -1.377 175.502 176.870 0.015 0.000 1.032 179 L CA -0.122 54.657 54.840 -0.102 0.000 0.810 179 L CB 0.924 42.716 42.059 -0.444 0.000 1.205 179 L HN 0.480 nan 8.230 nan 0.000 0.422 180 L N 5.571 126.845 121.223 0.084 0.000 2.307 180 L HA 0.756 5.097 4.340 0.001 0.000 0.284 180 L C 0.441 177.217 176.870 -0.156 0.000 1.023 180 L CA -0.734 54.099 54.840 -0.010 0.000 0.810 180 L CB 1.581 43.635 42.059 -0.008 0.000 1.231 180 L HN 0.777 nan 8.230 nan 0.000 0.423 181 A N 4.468 127.025 122.820 -0.437 0.000 2.313 181 A HA 0.616 4.937 4.320 0.001 0.000 0.261 181 A C -2.374 174.750 177.584 -0.766 0.000 1.090 181 A CA -1.362 50.003 52.037 -1.120 0.000 0.807 181 A CB -0.271 18.226 19.000 -0.839 0.000 1.055 181 A HN 0.448 nan 8.150 nan 0.000 0.492 182 P HA 0.231 nan 4.420 nan 0.000 0.265 182 P C 1.010 178.137 177.300 -0.288 0.000 1.193 182 P CA 1.872 64.695 63.100 -0.462 0.000 0.765 182 P CB 0.568 32.031 31.700 -0.396 0.000 0.823 183 G N 1.657 110.349 108.800 -0.179 0.000 2.253 183 G HA2 -0.295 3.665 3.960 0.001 0.000 0.251 183 G HA3 -0.295 3.665 3.960 0.001 0.000 0.251 183 G C 0.267 175.103 174.900 -0.108 0.000 0.998 183 G CA 0.099 45.125 45.100 -0.123 0.000 0.621 183 G HN 0.641 nan 8.290 nan 0.000 0.524 184 E N 1.298 121.415 120.200 -0.137 0.000 2.360 184 E HA 0.488 4.839 4.350 0.001 0.000 0.269 184 E C 0.577 177.137 176.600 -0.066 0.000 1.022 184 E CA 0.260 56.597 56.400 -0.105 0.000 0.887 184 E CB 0.510 30.130 29.700 -0.134 0.000 0.990 184 E HN 0.222 nan 8.360 nan 0.000 0.426 185 S N 3.684 119.356 115.700 -0.047 0.000 2.580 185 S HA 0.194 4.665 4.470 0.001 0.000 0.274 185 S C -0.381 174.204 174.600 -0.024 0.000 1.329 185 S CA 0.543 58.725 58.200 -0.030 0.000 1.036 185 S CB 0.346 63.531 63.200 -0.025 0.000 0.919 185 S HN 0.866 nan 8.310 nan 0.000 0.515 186 D N 0.000 120.390 120.400 -0.017 0.000 6.856 186 D HA 0.000 4.641 4.640 0.001 0.000 0.175 186 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 186 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683