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 2g3w_1_B DATA FIRST_RESID 4 DATA SEQUENCE TATVRRAELQ ISDXDRGYYA NHSLTLAQHP SETDERLXVR LLAFALFADD DATA SEQUENCE RLEFGRGLSN DDEPDLWRRD YTGDPDLWID LGQPDESRVR KACNRSREAV DATA SEQUENCE VIGYGGQATE TWWKKHANAX GRYRNLRVIE LDSQATEALG ALIQRGXRFD DATA SEQUENCE VIIQDGEVQX LADHGSVTLT PXVRQAP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.639 174.700 -0.102 0.000 1.109 4 T CA 0.000 62.052 62.100 -0.079 0.000 1.349 4 T CB 0.000 68.812 68.868 -0.093 0.000 0.612 5 A N 2.262 125.017 122.820 -0.109 0.000 2.483 5 A HA 0.529 4.849 4.320 -0.000 0.000 0.238 5 A C 0.309 177.851 177.584 -0.069 0.000 1.070 5 A CA 0.461 52.436 52.037 -0.103 0.000 0.770 5 A CB -0.083 18.863 19.000 -0.090 0.000 1.008 5 A HN 0.296 nan 8.150 nan 0.000 0.497 6 T N 2.429 116.947 114.554 -0.061 0.000 2.728 6 T HA 0.417 4.767 4.350 -0.000 0.000 0.296 6 T C 0.286 174.955 174.700 -0.051 0.000 0.940 6 T CA -0.168 61.904 62.100 -0.048 0.000 1.013 6 T CB 0.451 69.295 68.868 -0.041 0.000 0.912 6 T HN 1.069 nan 8.240 nan 0.000 0.484 7 V N 3.346 123.234 119.914 -0.043 0.000 2.470 7 V HA 0.520 4.640 4.120 -0.000 0.000 0.276 7 V C -0.019 176.050 176.094 -0.042 0.000 1.040 7 V CA -0.583 61.692 62.300 -0.042 0.000 1.008 7 V CB 0.152 31.957 31.823 -0.030 0.000 0.990 7 V HN 0.623 nan 8.190 nan 0.000 0.477 8 R N 4.873 125.340 120.500 -0.055 0.000 2.337 8 R HA 0.513 4.853 4.340 -0.000 0.000 0.319 8 R C -0.311 175.966 176.300 -0.039 0.000 0.954 8 R CA -0.481 55.591 56.100 -0.047 0.000 0.840 8 R CB 1.590 31.852 30.300 -0.064 0.000 1.164 8 R HN 0.793 nan 8.270 nan 0.000 0.472 9 R N 1.057 121.547 120.500 -0.016 0.000 2.410 9 R HA 0.608 4.947 4.340 -0.000 0.000 0.288 9 R C -0.348 175.965 176.300 0.022 0.000 1.051 9 R CA -0.192 55.908 56.100 -0.000 0.000 1.021 9 R CB 1.451 31.752 30.300 0.002 0.000 1.032 9 R HN 0.644 nan 8.270 nan 0.000 0.481 10 A N 2.609 125.451 122.820 0.036 0.000 2.427 10 A HA 0.349 4.668 4.320 -0.000 0.000 0.298 10 A C -1.185 176.449 177.584 0.082 0.000 1.036 10 A CA -0.790 51.297 52.037 0.085 0.000 0.701 10 A CB 1.375 20.434 19.000 0.098 0.000 1.250 10 A HN 0.728 nan 8.150 nan 0.000 0.412 11 E N 1.574 121.838 120.200 0.106 0.000 2.151 11 E HA 0.566 4.916 4.350 -0.000 0.000 0.275 11 E C -1.189 175.510 176.600 0.165 0.000 0.936 11 E CA -0.323 56.141 56.400 0.107 0.000 0.777 11 E CB 1.846 31.588 29.700 0.072 0.000 1.108 11 E HN 0.569 nan 8.360 nan 0.000 0.401 12 L N 3.289 124.623 121.223 0.185 0.000 2.341 12 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 12 L C -0.287 176.713 176.870 0.218 0.000 1.005 12 L CA -0.916 54.061 54.840 0.228 0.000 0.818 12 L CB 1.417 43.620 42.059 0.240 0.000 1.259 12 L HN 0.364 nan 8.230 nan 0.000 0.418 13 Q N 5.316 125.228 119.800 0.187 0.000 2.431 13 Q HA 0.493 4.833 4.340 -0.000 0.000 0.249 13 Q C -0.701 175.399 176.000 0.167 0.000 1.025 13 Q CA -0.237 55.658 55.803 0.154 0.000 0.835 13 Q CB 2.142 30.945 28.738 0.109 0.000 1.207 13 Q HN 0.581 nan 8.270 nan 0.000 0.490 14 I N 1.600 122.285 120.570 0.192 0.000 2.315 14 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 14 I C -0.069 176.121 176.117 0.123 0.000 1.006 14 I CA -0.357 61.053 61.300 0.183 0.000 1.265 14 I CB 1.303 39.482 38.000 0.297 0.000 1.387 14 I HN 0.324 nan 8.210 nan 0.000 0.475 15 S N 5.032 120.792 115.700 0.100 0.000 2.667 15 S HA 0.293 4.763 4.470 -0.000 0.000 0.304 15 S C -0.549 174.005 174.600 -0.077 0.000 1.135 15 S CA -0.723 57.529 58.200 0.086 0.000 1.125 15 S CB 0.861 64.208 63.200 0.246 0.000 0.996 15 S HN 0.584 nan 8.310 nan 0.000 0.474 19 R N 1.152 121.608 120.500 -0.073 0.000 2.240 19 R HA 0.304 4.643 4.340 -0.000 0.000 0.203 19 R C 1.144 177.438 176.300 -0.011 0.000 1.011 19 R CA 0.890 56.960 56.100 -0.051 0.000 1.007 19 R CB 0.215 30.466 30.300 -0.082 0.000 0.911 19 R HN 0.193 nan 8.270 nan 0.000 0.468 20 G N 1.230 110.003 108.800 -0.045 0.000 2.305 20 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.287 20 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.287 20 G C -0.556 174.293 174.900 -0.085 0.000 1.036 20 G CA 0.364 45.465 45.100 0.002 0.000 0.887 20 G HN 0.452 nan 8.290 nan 0.000 0.505 21 Y N 0.288 120.311 120.300 -0.462 0.000 2.331 21 Y HA 0.649 5.199 4.550 -0.000 0.000 0.338 21 Y C -0.544 174.982 175.900 -0.623 0.000 0.976 21 Y CA -1.605 56.288 58.100 -0.344 0.000 1.137 21 Y CB 1.006 39.351 38.460 -0.192 0.000 1.172 21 Y HN 0.180 nan 8.280 nan 0.000 0.478 22 Y N 4.382 124.392 120.300 -0.484 0.000 2.329 22 Y HA 0.783 5.333 4.550 0.000 0.000 0.328 22 Y C -0.341 175.265 175.900 -0.491 0.000 0.992 22 Y CA -0.738 57.166 58.100 -0.326 0.000 1.151 22 Y CB 1.610 39.974 38.460 -0.159 0.000 1.150 22 Y HN 0.767 nan 8.280 nan 0.000 0.450 23 A N 2.579 125.251 122.820 -0.247 0.000 2.597 23 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 23 A C -1.795 175.766 177.584 -0.039 0.000 1.057 23 A CA -1.034 50.874 52.037 -0.216 0.000 0.674 23 A CB 1.419 20.203 19.000 -0.359 0.000 1.278 23 A HN 0.570 nan 8.150 nan 0.000 0.416 24 N N 1.356 119.993 118.700 -0.105 0.000 2.405 24 N HA 0.592 5.332 4.740 -0.000 0.000 0.299 24 N C -1.346 174.047 175.510 -0.195 0.000 1.075 24 N CA -0.232 52.800 53.050 -0.029 0.000 0.884 24 N CB 1.110 39.589 38.487 -0.014 0.000 1.194 24 N HN 0.636 nan 8.380 nan 0.000 0.491 25 H N -0.197 118.939 119.070 0.110 0.000 2.667 25 H HA 0.382 4.938 4.556 -0.000 0.000 0.353 25 H C -0.706 174.638 175.328 0.028 0.000 1.072 25 H CA -0.414 55.686 56.048 0.086 0.000 1.214 25 H CB 1.674 31.500 29.762 0.108 0.000 1.600 25 H HN 0.343 nan 8.280 nan 0.000 0.527 26 S N 4.161 119.923 115.700 0.102 0.000 2.498 26 S HA 0.454 4.924 4.470 -0.000 0.000 0.324 26 S C 0.038 174.663 174.600 0.041 0.000 1.071 26 S CA -0.693 57.543 58.200 0.060 0.000 1.113 26 S CB 0.549 63.774 63.200 0.041 0.000 0.976 26 S HN 0.309 nan 8.310 nan 0.000 0.462 27 L N 2.327 123.560 121.223 0.016 0.000 2.341 27 L HA 0.663 5.003 4.340 -0.000 0.000 0.267 27 L C -0.190 176.699 176.870 0.031 0.000 1.009 27 L CA -0.727 54.120 54.840 0.010 0.000 0.819 27 L CB 2.204 44.229 42.059 -0.056 0.000 1.323 27 L HN 0.408 nan 8.230 nan 0.000 0.425 28 T N 2.741 117.328 114.554 0.055 0.000 2.809 28 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 28 T C -0.516 174.170 174.700 -0.023 0.000 0.992 28 T CA -0.450 61.659 62.100 0.014 0.000 0.957 28 T CB 1.275 70.156 68.868 0.022 0.000 0.942 28 T HN 0.106 nan 8.240 nan 0.000 0.439 29 L N 2.441 123.586 121.223 -0.130 0.000 2.331 29 L HA 0.778 5.118 4.340 -0.000 0.000 0.275 29 L C 0.314 177.081 176.870 -0.173 0.000 1.022 29 L CA -0.734 53.932 54.840 -0.290 0.000 0.812 29 L CB 1.286 43.069 42.059 -0.460 0.000 1.257 29 L HN 0.756 nan 8.230 nan 0.000 0.435 30 A N 2.222 124.943 122.820 -0.165 0.000 2.256 30 A HA 0.431 4.751 4.320 -0.000 0.000 0.317 30 A C -0.294 177.230 177.584 -0.100 0.000 1.318 30 A CA -0.448 51.530 52.037 -0.098 0.000 0.894 30 A CB 0.270 19.235 19.000 -0.059 0.000 1.165 30 A HN 0.705 nan 8.150 nan 0.000 0.525 31 Q N 2.679 122.429 119.800 -0.084 0.000 2.369 31 Q HA 0.040 4.380 4.340 -0.000 0.000 0.247 31 Q C -0.122 175.871 176.000 -0.011 0.000 1.083 31 Q CA -0.326 55.442 55.803 -0.057 0.000 0.905 31 Q CB 0.123 28.828 28.738 -0.056 0.000 1.305 31 Q HN 0.840 nan 8.270 nan 0.000 0.465 32 H N 5.478 124.502 119.070 -0.076 0.000 3.064 32 H HA -0.025 4.531 4.556 -0.001 0.000 0.329 32 H C -1.860 173.443 175.328 -0.043 0.000 1.020 32 H CA -1.017 54.998 56.048 -0.055 0.000 1.402 32 H CB 1.173 30.902 29.762 -0.055 0.000 1.379 32 H HN 0.564 nan 8.280 nan 0.000 0.594 33 P HA -0.102 nan 4.420 nan 0.000 0.220 33 P C 0.845 178.228 177.300 0.137 0.000 1.144 33 P CA 1.330 64.432 63.100 0.004 0.000 0.800 33 P CB 0.357 32.004 31.700 -0.088 0.000 0.772 34 S N -1.577 114.341 115.700 0.363 0.000 2.556 34 S HA 0.032 4.502 4.470 -0.000 0.000 0.216 34 S C 0.659 175.301 174.600 0.069 0.000 0.970 34 S CA -0.204 58.099 58.200 0.172 0.000 0.912 34 S CB -0.306 62.958 63.200 0.106 0.000 0.790 34 S HN 0.239 nan 8.310 nan 0.000 0.504 35 E N 3.184 123.433 120.200 0.082 0.000 2.167 35 E HA 0.192 4.541 4.350 -0.000 0.000 0.284 35 E C 0.083 176.690 176.600 0.011 0.000 1.016 35 E CA -0.401 56.009 56.400 0.017 0.000 0.817 35 E CB 0.627 30.330 29.700 0.005 0.000 1.080 35 E HN 0.276 nan 8.360 nan 0.000 0.397 36 T N 1.956 116.516 114.554 0.009 0.000 2.802 36 T HA 0.016 4.365 4.350 -0.000 0.000 0.305 36 T C 0.724 175.413 174.700 -0.018 0.000 1.053 36 T CA -0.629 61.475 62.100 0.008 0.000 1.058 36 T CB 0.734 69.620 68.868 0.030 0.000 0.988 36 T HN 0.380 nan 8.240 nan 0.000 0.539 37 D N 0.035 120.427 120.400 -0.012 0.000 2.144 37 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 37 D C 1.883 178.156 176.300 -0.044 0.000 0.984 37 D CA 1.353 55.340 54.000 -0.022 0.000 0.834 37 D CB -0.294 40.505 40.800 -0.002 0.000 0.955 37 D HN 0.886 nan 8.370 nan 0.000 0.465 38 E N 0.637 120.817 120.200 -0.035 0.000 2.058 38 E HA -0.266 4.083 4.350 -0.000 0.000 0.194 38 E C 2.039 178.529 176.600 -0.184 0.000 0.997 38 E CA 1.437 57.797 56.400 -0.066 0.000 0.801 38 E CB 0.113 29.816 29.700 0.004 0.000 0.746 38 E HN 0.188 nan 8.360 nan 0.000 0.450 39 R N 0.596 120.982 120.500 -0.189 0.000 2.161 39 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 39 R C 1.635 177.779 176.300 -0.261 0.000 1.055 39 R CA 0.127 56.007 56.100 -0.367 0.000 0.996 39 R CB -0.620 29.506 30.300 -0.290 0.000 0.901 39 R HN 0.105 nan 8.270 nan 0.000 0.456 43 R N 0.472 120.879 120.500 -0.155 0.000 2.092 43 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 43 R C 2.160 178.531 176.300 0.118 0.000 1.119 43 R CA 2.022 58.106 56.100 -0.027 0.000 0.970 43 R CB -0.103 30.136 30.300 -0.102 0.000 0.864 43 R HN 0.451 nan 8.270 nan 0.000 0.440 44 L N 0.688 121.916 121.223 0.009 0.000 2.056 44 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 44 L C 1.999 178.916 176.870 0.079 0.000 1.078 44 L CA 1.449 56.329 54.840 0.067 0.000 0.749 44 L CB -0.557 41.464 42.059 -0.065 0.000 0.901 44 L HN 0.300 nan 8.230 nan 0.000 0.433 45 L N -0.026 121.183 121.223 -0.023 0.000 2.046 45 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 45 L C 2.480 179.381 176.870 0.051 0.000 1.077 45 L CA 2.062 56.883 54.840 -0.030 0.000 0.747 45 L CB -1.074 40.932 42.059 -0.088 0.000 0.896 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 A N -0.865 122.013 122.820 0.097 0.000 1.902 46 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 46 A C 2.265 179.977 177.584 0.212 0.000 1.181 46 A CA 1.839 53.981 52.037 0.174 0.000 0.623 46 A CB -1.220 17.857 19.000 0.128 0.000 0.818 46 A HN 0.552 nan 8.150 nan 0.000 0.443 47 F N 1.040 121.032 119.950 0.069 0.000 2.095 47 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 47 F C 2.547 178.292 175.800 -0.091 0.000 1.104 47 F CA 1.272 59.249 58.000 -0.039 0.000 1.232 47 F CB -0.517 38.449 39.000 -0.056 0.000 0.987 47 F HN 0.251 nan 8.300 nan 0.000 0.475 48 A N 0.424 123.381 122.820 0.230 0.000 1.902 48 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 48 A C 2.303 179.817 177.584 -0.117 0.000 1.181 48 A CA 1.797 53.889 52.037 0.091 0.000 0.623 48 A CB -1.199 17.843 19.000 0.071 0.000 0.818 48 A HN 0.496 nan 8.150 nan 0.000 0.443 49 L N -2.491 118.629 121.223 -0.170 0.000 2.141 49 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 49 L C 1.073 177.418 176.870 -0.875 0.000 1.094 49 L CA 0.980 55.540 54.840 -0.466 0.000 0.763 49 L CB -0.239 41.555 42.059 -0.442 0.000 0.908 49 L HN 0.430 nan 8.230 nan 0.000 0.437 50 F N -0.429 119.338 119.950 -0.306 0.000 2.764 50 F HA 0.384 4.911 4.527 -0.000 0.000 0.310 50 F C 1.086 176.506 175.800 -0.633 0.000 1.124 50 F CA -0.808 56.957 58.000 -0.392 0.000 1.252 50 F CB -0.208 38.610 39.000 -0.302 0.000 1.010 50 F HN -0.180 nan 8.300 nan 0.000 0.518 51 A N 0.888 123.298 122.820 -0.683 0.000 2.565 51 A HA 0.289 4.608 4.320 -0.000 0.000 0.237 51 A C -0.229 176.861 177.584 -0.823 0.000 1.053 51 A CA 0.720 52.196 52.037 -0.936 0.000 0.755 51 A CB -0.029 18.674 19.000 -0.495 0.000 0.980 51 A HN 0.485 nan 8.150 nan 0.000 0.506 52 D N -0.188 119.920 120.400 -0.487 0.000 2.654 52 D HA 0.273 4.912 4.640 -0.000 0.000 0.231 52 D C 0.260 176.660 176.300 0.166 0.000 1.239 52 D CA -0.276 53.665 54.000 -0.097 0.000 0.790 52 D CB 1.318 42.017 40.800 -0.169 0.000 1.480 52 D HN 0.378 nan 8.370 nan 0.000 0.442 53 D N 0.311 120.872 120.400 0.268 0.000 2.218 53 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 53 D C 1.016 177.408 176.300 0.153 0.000 0.976 53 D CA 1.264 55.420 54.000 0.259 0.000 0.853 53 D CB 0.372 41.277 40.800 0.176 0.000 0.939 53 D HN 0.279 nan 8.370 nan 0.000 0.481 54 R N -0.618 119.925 120.500 0.070 0.000 2.393 54 R HA 0.192 4.532 4.340 -0.000 0.000 0.244 54 R C -0.172 176.111 176.300 -0.027 0.000 0.920 54 R CA -0.546 55.567 56.100 0.020 0.000 1.076 54 R CB 0.425 30.726 30.300 0.001 0.000 1.119 54 R HN 0.142 nan 8.270 nan 0.000 0.524 55 L N 2.138 123.323 121.223 -0.065 0.000 2.360 55 L HA 0.137 4.477 4.340 -0.000 0.000 0.276 55 L C -0.247 176.603 176.870 -0.033 0.000 1.121 55 L CA 0.530 55.280 54.840 -0.150 0.000 0.845 55 L CB 0.540 42.306 42.059 -0.489 0.000 1.143 55 L HN 0.037 nan 8.230 nan 0.000 0.452 56 E N 3.652 123.833 120.200 -0.031 0.000 2.312 56 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 56 E C -1.380 175.208 176.600 -0.020 0.000 0.894 56 E CA -0.798 55.608 56.400 0.010 0.000 0.773 56 E CB 1.670 31.437 29.700 0.111 0.000 1.241 56 E HN 0.309 nan 8.360 nan 0.000 0.432 57 F N 0.884 120.951 119.950 0.195 0.000 2.427 57 F HA 0.286 4.813 4.527 -0.000 0.000 0.352 57 F C 1.275 177.123 175.800 0.079 0.000 1.100 57 F CA -0.197 57.862 58.000 0.098 0.000 1.191 57 F CB 0.707 39.734 39.000 0.045 0.000 1.128 57 F HN 0.442 nan 8.300 nan 0.000 0.533 58 G N 3.179 112.021 108.800 0.071 0.000 2.667 58 G HA2 0.222 4.182 3.960 -0.000 0.000 0.250 58 G HA3 0.222 4.182 3.960 -0.000 0.000 0.250 58 G C 0.131 175.018 174.900 -0.023 0.000 1.212 58 G CA -0.875 44.145 45.100 -0.134 0.000 0.874 58 G HN 0.589 nan 8.290 nan 0.000 0.561 59 R N -0.432 120.046 120.500 -0.037 0.000 2.827 59 R HA 0.257 4.597 4.340 -0.000 0.000 0.269 59 R C 1.252 177.524 176.300 -0.046 0.000 1.048 59 R CA 0.260 56.358 56.100 -0.004 0.000 1.173 59 R CB 0.144 30.452 30.300 0.013 0.000 1.070 59 R HN 0.567 nan 8.270 nan 0.000 0.498 60 G N 0.432 109.239 108.800 0.011 0.000 2.514 60 G HA2 0.008 3.967 3.960 -0.000 0.000 0.245 60 G HA3 0.008 3.967 3.960 -0.000 0.000 0.245 60 G C 0.897 175.723 174.900 -0.123 0.000 1.488 60 G CA -0.582 44.508 45.100 -0.015 0.000 1.063 60 G HN 0.538 nan 8.290 nan 0.000 0.557 61 L N 0.311 121.329 121.223 -0.343 0.000 2.191 61 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 61 L C 3.237 179.954 176.870 -0.256 0.000 1.103 61 L CA 1.850 56.443 54.840 -0.411 0.000 0.769 61 L CB -0.342 41.326 42.059 -0.651 0.000 0.908 61 L HN 0.648 nan 8.230 nan 0.000 0.438 62 S N -0.572 115.061 115.700 -0.112 0.000 2.387 62 S HA -0.210 4.260 4.470 -0.000 0.000 0.230 62 S C 1.123 175.737 174.600 0.024 0.000 1.035 62 S CA 1.123 59.390 58.200 0.111 0.000 1.014 62 S CB -0.476 62.872 63.200 0.247 0.000 0.836 62 S HN 0.482 nan 8.310 nan 0.000 0.466 63 N N 1.439 120.131 118.700 -0.014 0.000 2.621 63 N HA 0.232 4.972 4.740 -0.000 0.000 0.237 63 N C 0.102 175.571 175.510 -0.068 0.000 0.997 63 N CA -0.404 52.627 53.050 -0.031 0.000 0.918 63 N CB 0.840 39.312 38.487 -0.024 0.000 1.122 63 N HN 0.028 nan 8.380 nan 0.000 0.510 64 D N 1.839 122.209 120.400 -0.049 0.000 2.370 64 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 64 D C 0.191 176.466 176.300 -0.042 0.000 1.019 64 D CA 1.609 55.585 54.000 -0.041 0.000 0.869 64 D CB 0.352 41.145 40.800 -0.012 0.000 0.944 64 D HN 0.618 nan 8.370 nan 0.000 0.456 65 D N 0.241 120.624 120.400 -0.029 0.000 2.349 65 D HA 0.012 4.652 4.640 -0.000 0.000 0.215 65 D C 0.346 176.614 176.300 -0.055 0.000 1.016 65 D CA 0.262 54.271 54.000 0.015 0.000 0.870 65 D CB 0.306 41.135 40.800 0.048 0.000 0.917 65 D HN 0.440 nan 8.370 nan 0.000 0.524 66 E N 1.605 121.653 120.200 -0.254 0.000 2.283 66 E HA 0.230 4.579 4.350 -0.000 0.000 0.271 66 E C -2.204 173.885 176.600 -0.850 0.000 1.031 66 E CA -1.832 54.148 56.400 -0.700 0.000 0.868 66 E CB 1.541 30.819 29.700 -0.704 0.000 1.094 66 E HN -0.004 nan 8.360 nan 0.000 0.401 67 P HA 0.029 nan 4.420 nan 0.000 0.275 67 P C -0.185 176.614 177.300 -0.835 0.000 1.266 67 P CA -0.162 62.176 63.100 -1.271 0.000 0.793 67 P CB 0.828 31.276 31.700 -2.088 0.000 1.074 68 D N -0.706 119.392 120.400 -0.502 0.000 2.178 68 D HA 0.000 4.640 4.640 -0.000 0.000 0.202 68 D C 0.453 176.651 176.300 -0.169 0.000 0.974 68 D CA 1.601 55.441 54.000 -0.267 0.000 0.841 68 D CB 0.096 40.809 40.800 -0.146 0.000 0.953 68 D HN 0.202 nan 8.370 nan 0.000 0.478 69 L N -0.478 120.579 121.223 -0.276 0.000 2.434 69 L HA 0.433 4.773 4.340 -0.000 0.000 0.260 69 L C -1.346 175.423 176.870 -0.169 0.000 0.983 69 L CA -0.966 53.780 54.840 -0.157 0.000 0.820 69 L CB 2.245 44.242 42.059 -0.103 0.000 1.361 69 L HN -0.041 nan 8.230 nan 0.000 0.410 70 W N 0.796 121.946 121.300 -0.249 0.000 3.248 70 W HA 0.699 5.359 4.660 -0.001 0.000 0.311 70 W C -1.428 174.997 176.519 -0.156 0.000 1.258 70 W CA -1.652 55.561 57.345 -0.220 0.000 1.191 70 W CB 1.248 30.558 29.460 -0.250 0.000 1.389 70 W HN 0.579 nan 8.180 nan 0.000 0.561 71 R N 2.480 123.012 120.500 0.054 0.000 2.387 71 R HA 0.750 5.090 4.340 -0.000 0.000 0.314 71 R C -0.553 175.670 176.300 -0.128 0.000 0.958 71 R CA -0.609 55.445 56.100 -0.077 0.000 0.846 71 R CB 1.222 31.487 30.300 -0.058 0.000 1.147 71 R HN 0.698 nan 8.270 nan 0.000 0.447 72 R N 2.055 122.406 120.500 -0.250 0.000 2.711 72 R HA 0.229 4.569 4.340 -0.000 0.000 0.284 72 R C -0.756 175.462 176.300 -0.136 0.000 0.968 72 R CA -1.016 54.934 56.100 -0.251 0.000 0.924 72 R CB 1.406 31.418 30.300 -0.481 0.000 1.162 72 R HN 0.728 nan 8.270 nan 0.000 0.465 73 D N 0.630 120.983 120.400 -0.079 0.000 2.383 73 D HA -0.100 4.539 4.640 -0.000 0.000 0.248 73 D C 0.790 177.094 176.300 0.007 0.000 1.170 73 D CA -0.446 53.547 54.000 -0.012 0.000 0.977 73 D CB 0.357 41.168 40.800 0.017 0.000 1.120 73 D HN 0.524 nan 8.370 nan 0.000 0.481 74 Y N 0.578 120.844 120.300 -0.056 0.000 2.181 74 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 74 Y C 2.165 178.037 175.900 -0.047 0.000 1.179 74 Y CA 2.550 60.620 58.100 -0.049 0.000 1.179 74 Y CB -0.698 37.743 38.460 -0.032 0.000 0.973 74 Y HN 0.433 nan 8.280 nan 0.000 0.519 75 T N -0.846 113.680 114.554 -0.047 0.000 2.759 75 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 75 T C 1.710 176.310 174.700 -0.166 0.000 1.042 75 T CA 1.983 64.011 62.100 -0.119 0.000 1.140 75 T CB -0.895 67.959 68.868 -0.023 0.000 0.864 75 T HN 0.692 nan 8.240 nan 0.000 0.455 76 G N 1.070 109.782 108.800 -0.146 0.000 2.211 76 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.201 76 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.201 76 G C -0.381 174.454 174.900 -0.108 0.000 0.997 76 G CA -0.181 44.824 45.100 -0.158 0.000 0.652 76 G HN 0.481 nan 8.290 nan 0.000 0.500 77 D N 2.561 122.927 120.400 -0.056 0.000 2.401 77 D HA 0.350 4.990 4.640 -0.000 0.000 0.254 77 D C -2.417 173.881 176.300 -0.004 0.000 1.192 77 D CA -0.644 53.354 54.000 -0.005 0.000 0.885 77 D CB 1.092 41.896 40.800 0.007 0.000 1.147 77 D HN 0.104 nan 8.370 nan 0.000 0.478 78 P HA -0.034 nan 4.420 nan 0.000 0.261 78 P C 0.352 177.716 177.300 0.106 0.000 1.203 78 P CA 0.228 63.417 63.100 0.149 0.000 0.767 78 P CB 0.590 32.574 31.700 0.474 0.000 0.785 79 D N 3.246 123.678 120.400 0.052 0.000 2.162 79 D HA -0.027 4.612 4.640 -0.000 0.000 0.203 79 D C -0.029 176.309 176.300 0.064 0.000 0.967 79 D CA 1.059 55.085 54.000 0.043 0.000 0.840 79 D CB 0.127 40.933 40.800 0.010 0.000 0.972 79 D HN 0.122 nan 8.370 nan 0.000 0.482 80 L N 0.255 121.529 121.223 0.084 0.000 2.410 80 L HA 0.411 4.751 4.340 -0.000 0.000 0.270 80 L C -2.013 174.967 176.870 0.184 0.000 0.983 80 L CA -0.732 54.154 54.840 0.076 0.000 0.822 80 L CB 1.907 43.951 42.059 -0.026 0.000 1.285 80 L HN 0.019 nan 8.230 nan 0.000 0.409 81 W N 8.166 129.447 121.300 -0.032 0.000 2.554 81 W HA 0.572 5.232 4.660 -0.001 0.000 0.324 81 W C -1.916 174.530 176.519 -0.122 0.000 1.018 81 W CA -0.865 56.472 57.345 -0.012 0.000 1.243 81 W CB 1.461 30.926 29.460 0.009 0.000 1.345 81 W HN 0.364 nan 8.180 nan 0.000 0.441 82 I N 6.176 126.621 120.570 -0.210 0.000 2.418 82 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 82 I C -0.430 175.562 176.117 -0.207 0.000 1.008 82 I CA -0.450 60.736 61.300 -0.190 0.000 1.104 82 I CB 1.835 39.668 38.000 -0.278 0.000 1.264 82 I HN 0.110 nan 8.210 nan 0.000 0.438 83 D N 7.052 127.419 120.400 -0.055 0.000 2.256 83 D HA 0.554 5.194 4.640 -0.000 0.000 0.246 83 D C -0.558 175.714 176.300 -0.047 0.000 1.042 83 D CA -0.278 53.696 54.000 -0.043 0.000 0.841 83 D CB 2.725 43.573 40.800 0.081 0.000 1.223 83 D HN 0.280 nan 8.370 nan 0.000 0.470 84 L N 1.689 122.888 121.223 -0.040 0.000 2.309 84 L HA 0.638 4.977 4.340 -0.000 0.000 0.282 84 L C 1.307 178.206 176.870 0.049 0.000 1.036 84 L CA -0.240 54.615 54.840 0.025 0.000 0.806 84 L CB 1.385 43.454 42.059 0.016 0.000 1.220 84 L HN 0.659 nan 8.230 nan 0.000 0.429 85 G N 3.054 111.872 108.800 0.031 0.000 2.513 85 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.227 85 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.227 85 G C -0.428 174.171 174.900 -0.503 0.000 1.176 85 G CA -0.474 44.488 45.100 -0.230 0.000 0.967 85 G HN 0.488 nan 8.290 nan 0.000 0.587 86 Q N 2.183 121.670 119.800 -0.522 0.000 2.851 86 Q HA 0.437 4.777 4.340 -0.000 0.000 0.331 86 Q C -2.198 173.610 176.000 -0.321 0.000 0.979 86 Q CA -1.205 54.083 55.803 -0.859 0.000 0.955 86 Q CB 1.231 29.587 28.738 -0.637 0.000 1.298 86 Q HN 0.638 nan 8.270 nan 0.000 0.432 87 P HA -0.066 nan 4.420 nan 0.000 0.269 87 P C -0.094 177.365 177.300 0.265 0.000 1.209 87 P CA -0.149 62.998 63.100 0.078 0.000 0.776 87 P CB 0.923 32.672 31.700 0.082 0.000 0.876 88 D N 1.319 121.811 120.400 0.153 0.000 2.472 88 D HA -0.103 4.537 4.640 -0.000 0.000 0.237 88 D C 1.196 177.494 176.300 -0.004 0.000 1.141 88 D CA 0.167 54.227 54.000 0.101 0.000 0.875 88 D CB 0.762 41.598 40.800 0.059 0.000 1.192 88 D HN 0.466 nan 8.370 nan 0.000 0.450 89 E N 2.172 122.260 120.200 -0.187 0.000 2.130 89 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 89 E C 1.475 178.016 176.600 -0.099 0.000 0.998 89 E CA 0.961 57.233 56.400 -0.213 0.000 0.806 89 E CB 0.114 29.649 29.700 -0.274 0.000 0.738 89 E HN 0.375 nan 8.360 nan 0.000 0.459 90 S N 0.212 115.876 115.700 -0.060 0.000 2.368 90 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 90 S C 1.906 176.445 174.600 -0.103 0.000 1.030 90 S CA 1.190 59.353 58.200 -0.061 0.000 0.999 90 S CB -0.238 62.946 63.200 -0.026 0.000 0.844 90 S HN 0.303 nan 8.310 nan 0.000 0.459 91 R N 0.833 121.289 120.500 -0.074 0.000 2.081 91 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 91 R C 1.985 178.176 176.300 -0.182 0.000 1.131 91 R CA 1.433 57.480 56.100 -0.089 0.000 0.960 91 R CB -0.362 29.936 30.300 -0.004 0.000 0.856 91 R HN 0.278 nan 8.270 nan 0.000 0.436 92 V N 1.281 121.099 119.914 -0.161 0.000 2.307 92 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 92 V C 2.612 178.391 176.094 -0.526 0.000 1.045 92 V CA 2.150 64.300 62.300 -0.250 0.000 1.024 92 V CB -0.761 31.001 31.823 -0.100 0.000 0.651 92 V HN 0.428 nan 8.190 nan 0.000 0.449 93 R N 0.584 120.712 120.500 -0.620 0.000 2.112 93 R HA -0.262 4.077 4.340 -0.000 0.000 0.242 93 R C 2.372 178.373 176.300 -0.499 0.000 1.137 93 R CA 2.243 57.848 56.100 -0.824 0.000 0.944 93 R CB -0.251 29.808 30.300 -0.401 0.000 0.857 93 R HN 0.487 nan 8.270 nan 0.000 0.435 94 K N -0.195 119.991 120.400 -0.357 0.000 2.057 94 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 94 K C 2.160 178.480 176.600 -0.466 0.000 1.049 94 K CA 1.352 57.448 56.287 -0.318 0.000 0.931 94 K CB -0.174 32.188 32.500 -0.230 0.000 0.714 94 K HN 0.277 nan 8.250 nan 0.000 0.440 95 A N 1.078 123.495 122.820 -0.671 0.000 1.883 95 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 95 A C 2.389 179.577 177.584 -0.661 0.000 1.186 95 A CA 1.613 52.990 52.037 -1.100 0.000 0.624 95 A CB -1.089 17.063 19.000 -1.413 0.000 0.822 95 A HN 0.438 nan 8.150 nan 0.000 0.444 96 C N -0.377 118.637 119.300 -0.477 0.000 2.425 96 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 96 C C 2.592 177.465 174.990 -0.195 0.000 1.280 96 C CA 1.170 60.016 59.018 -0.286 0.000 1.744 96 C CB -1.491 26.066 27.740 -0.305 0.000 1.989 96 C HN 0.637 nan 8.230 nan 0.000 0.491 97 N N 0.752 119.319 118.700 -0.221 0.000 2.309 97 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 97 N C 1.833 177.279 175.510 -0.108 0.000 1.018 97 N CA 0.938 53.911 53.050 -0.128 0.000 0.876 97 N CB -0.390 38.026 38.487 -0.118 0.000 0.972 97 N HN 0.714 nan 8.380 nan 0.000 0.434 98 R N -1.110 119.297 120.500 -0.155 0.000 2.334 98 R HA 0.312 4.652 4.340 -0.000 0.000 0.212 98 R C -0.163 176.118 176.300 -0.031 0.000 0.897 98 R CA -0.031 56.015 56.100 -0.089 0.000 1.056 98 R CB 0.336 30.578 30.300 -0.096 0.000 1.046 98 R HN -0.140 nan 8.270 nan 0.000 0.513 99 S N 0.613 116.284 115.700 -0.049 0.000 2.532 99 S HA 0.316 4.786 4.470 -0.000 0.000 0.301 99 S C 0.107 174.720 174.600 0.021 0.000 1.083 99 S CA -0.949 57.273 58.200 0.036 0.000 1.025 99 S CB 2.542 65.795 63.200 0.088 0.000 1.056 99 S HN 0.199 nan 8.310 nan 0.000 0.494 100 R N 1.146 121.671 120.500 0.042 0.000 2.083 100 R HA -0.024 4.316 4.340 -0.000 0.000 0.237 100 R C 0.410 176.727 176.300 0.029 0.000 1.137 100 R CA 1.476 57.594 56.100 0.030 0.000 0.951 100 R CB 0.095 30.414 30.300 0.031 0.000 0.851 100 R HN 0.773 nan 8.270 nan 0.000 0.434 101 E N -0.980 119.244 120.200 0.039 0.000 2.314 101 E HA 0.485 4.835 4.350 -0.000 0.000 0.272 101 E C -2.022 174.604 176.600 0.042 0.000 0.884 101 E CA -0.707 55.712 56.400 0.032 0.000 0.753 101 E CB 2.070 31.786 29.700 0.027 0.000 1.213 101 E HN 0.288 nan 8.360 nan 0.000 0.432 102 A N 2.692 125.527 122.820 0.025 0.000 2.355 102 A HA 0.712 5.032 4.320 -0.000 0.000 0.324 102 A C -1.183 176.413 177.584 0.021 0.000 1.117 102 A CA -0.604 51.464 52.037 0.051 0.000 0.785 102 A CB 1.618 20.592 19.000 -0.044 0.000 1.254 102 A HN 0.332 nan 8.150 nan 0.000 0.453 103 V N 1.549 121.469 119.914 0.010 0.000 2.656 103 V HA 0.519 4.638 4.120 -0.000 0.000 0.307 103 V C -0.639 175.448 176.094 -0.011 0.000 1.051 103 V CA -0.584 61.670 62.300 -0.076 0.000 0.893 103 V CB 1.720 33.325 31.823 -0.363 0.000 0.999 103 V HN 0.651 nan 8.190 nan 0.000 0.426 104 V N 5.803 125.727 119.914 0.017 0.000 2.409 104 V HA 0.513 4.633 4.120 -0.000 0.000 0.291 104 V C -0.315 175.759 176.094 -0.033 0.000 1.020 104 V CA -0.308 61.998 62.300 0.009 0.000 0.848 104 V CB 1.653 33.530 31.823 0.090 0.000 0.990 104 V HN 0.702 nan 8.190 nan 0.000 0.430 105 I N 4.551 125.092 120.570 -0.048 0.000 2.354 105 I HA 0.511 4.681 4.170 -0.000 0.000 0.286 105 I C 0.868 176.976 176.117 -0.015 0.000 1.007 105 I CA -0.221 61.070 61.300 -0.014 0.000 1.167 105 I CB 1.562 39.578 38.000 0.027 0.000 1.320 105 I HN 0.691 nan 8.210 nan 0.000 0.458 106 G N 6.047 114.812 108.800 -0.059 0.000 2.356 106 G HA2 0.542 4.502 3.960 -0.000 0.000 0.298 106 G HA3 0.542 4.502 3.960 -0.000 0.000 0.298 106 G C -1.230 173.694 174.900 0.040 0.000 1.145 106 G CA -0.143 44.891 45.100 -0.110 0.000 0.850 106 G HN 0.628 nan 8.290 nan 0.000 0.487 107 Y N -0.450 119.781 120.300 -0.115 0.000 2.624 107 Y HA 0.704 5.254 4.550 -0.000 0.000 0.334 107 Y C 0.636 176.494 175.900 -0.071 0.000 1.155 107 Y CA -0.816 57.240 58.100 -0.074 0.000 1.046 107 Y CB 1.539 39.959 38.460 -0.067 0.000 1.316 107 Y HN 1.359 nan 8.280 nan 0.000 0.457 108 G N -0.069 108.586 108.800 -0.242 0.000 2.797 108 G HA2 0.376 4.336 3.960 -0.000 0.000 0.195 108 G HA3 0.376 4.336 3.960 -0.000 0.000 0.195 108 G C 0.937 175.777 174.900 -0.100 0.000 1.026 108 G CA 0.689 45.622 45.100 -0.279 0.000 0.759 108 G HN 2.456 nan 8.290 nan 0.000 0.475 109 G N -0.198 108.566 108.800 -0.060 0.000 3.050 109 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.234 109 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.234 109 G C 0.855 175.754 174.900 -0.002 0.000 1.521 109 G CA 0.968 46.060 45.100 -0.013 0.000 1.090 109 G HN 0.800 nan 8.290 nan 0.000 0.556 110 Q N 0.979 120.781 119.800 0.004 0.000 2.291 110 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 110 Q C 3.011 179.030 176.000 0.032 0.000 0.970 110 Q CA 2.114 57.931 55.803 0.023 0.000 0.876 110 Q CB -0.435 28.314 28.738 0.019 0.000 0.935 110 Q HN 0.897 nan 8.270 nan 0.000 0.455 111 A N 0.113 122.932 122.820 -0.002 0.000 1.908 111 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 111 A C 2.252 179.872 177.584 0.060 0.000 1.181 111 A CA 2.096 54.131 52.037 -0.004 0.000 0.627 111 A CB -0.658 18.280 19.000 -0.102 0.000 0.818 111 A HN 0.374 nan 8.150 nan 0.000 0.445 112 T N -0.559 114.017 114.554 0.037 0.000 2.809 112 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 112 T C 1.808 176.685 174.700 0.295 0.000 1.039 112 T CA 1.402 63.567 62.100 0.108 0.000 1.141 112 T CB -0.246 68.626 68.868 0.007 0.000 0.869 112 T HN 0.624 nan 8.240 nan 0.000 0.437 113 E N 0.840 121.164 120.200 0.207 0.000 2.085 113 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 113 E C 2.592 179.346 176.600 0.256 0.000 0.994 113 E CA 1.763 58.307 56.400 0.240 0.000 0.801 113 E CB -0.176 29.613 29.700 0.149 0.000 0.743 113 E HN 0.659 nan 8.360 nan 0.000 0.453 114 T N -1.828 112.845 114.554 0.199 0.000 2.857 114 T HA -0.193 4.156 4.350 -0.000 0.000 0.266 114 T C 1.630 176.433 174.700 0.172 0.000 1.048 114 T CA 0.827 63.011 62.100 0.139 0.000 1.139 114 T CB -0.630 68.293 68.868 0.092 0.000 0.874 114 T HN 0.424 nan 8.240 nan 0.000 0.455 115 W N 0.470 121.822 121.300 0.087 0.000 2.338 115 W HA -0.038 4.621 4.660 -0.001 0.000 0.304 115 W C 2.235 178.898 176.519 0.239 0.000 1.212 115 W CA 0.990 58.425 57.345 0.151 0.000 1.264 115 W CB -0.410 29.166 29.460 0.194 0.000 1.142 115 W HN 0.367 nan 8.180 nan 0.000 0.512 116 W N 1.308 122.730 121.300 0.203 0.000 2.476 116 W HA -0.121 4.539 4.660 -0.000 0.000 0.281 116 W C 1.935 178.409 176.519 -0.075 0.000 1.230 116 W CA 1.282 58.635 57.345 0.014 0.000 1.287 116 W CB -0.208 29.360 29.460 0.179 0.000 1.108 116 W HN -0.151 nan 8.180 nan 0.000 0.567 117 K N 0.503 120.890 120.400 -0.021 0.000 2.147 117 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 117 K C 2.063 178.502 176.600 -0.269 0.000 1.049 117 K CA 1.441 57.638 56.287 -0.150 0.000 0.936 117 K CB -0.178 32.294 32.500 -0.046 0.000 0.722 117 K HN 0.029 nan 8.250 nan 0.000 0.446 118 K N -0.303 119.904 120.400 -0.321 0.000 2.076 118 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 118 K C 1.572 177.826 176.600 -0.576 0.000 1.051 118 K CA 1.027 57.034 56.287 -0.467 0.000 0.949 118 K CB 0.216 32.353 32.500 -0.604 0.000 0.726 118 K HN 0.199 nan 8.250 nan 0.000 0.443 119 H N -0.834 117.935 119.070 -0.502 0.000 2.622 119 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 119 H C 1.650 176.577 175.328 -0.667 0.000 0.977 119 H CA 0.557 56.265 56.048 -0.567 0.000 1.179 119 H CB 0.504 29.795 29.762 -0.785 0.000 1.458 119 H HN 0.258 nan 8.280 nan 0.000 0.531 120 A N 1.962 124.233 122.820 -0.916 0.000 1.909 120 A HA -0.367 3.953 4.320 -0.000 0.000 0.221 120 A C 2.356 179.598 177.584 -0.571 0.000 1.223 120 A CA 2.476 53.755 52.037 -1.262 0.000 0.658 120 A CB -0.780 17.390 19.000 -1.384 0.000 0.831 120 A HN 0.463 nan 8.150 nan 0.000 0.462 121 N N -0.146 118.319 118.700 -0.392 0.000 2.025 121 N HA 0.017 4.757 4.740 -0.000 0.000 0.194 121 N C 0.964 176.346 175.510 -0.215 0.000 1.044 121 N CA 1.411 54.312 53.050 -0.249 0.000 0.851 121 N CB -0.499 37.869 38.487 -0.198 0.000 1.036 121 N HN 0.607 nan 8.380 nan 0.000 0.422 125 R N -0.087 120.194 120.500 -0.366 0.000 2.317 125 R HA 0.278 4.617 4.340 -0.000 0.000 0.208 125 R C -0.440 175.612 176.300 -0.413 0.000 0.914 125 R CA -0.095 55.770 56.100 -0.391 0.000 1.060 125 R CB -0.250 29.810 30.300 -0.400 0.000 1.015 125 R HN 0.244 nan 8.270 nan 0.000 0.498 126 Y N 1.459 121.761 120.300 0.003 0.000 2.700 126 Y HA 0.411 4.961 4.550 -0.001 0.000 0.333 126 Y C 0.778 176.689 175.900 0.019 0.000 1.036 126 Y CA -1.287 56.814 58.100 0.002 0.000 1.287 126 Y CB 0.903 39.361 38.460 -0.004 0.000 1.132 126 Y HN -0.115 nan 8.280 nan 0.000 0.510 127 R N 1.222 121.787 120.500 0.109 0.000 2.280 127 R HA -0.078 4.262 4.340 -0.000 0.000 0.207 127 R C 1.035 177.384 176.300 0.082 0.000 1.043 127 R CA 0.838 56.983 56.100 0.075 0.000 1.006 127 R CB 0.075 30.400 30.300 0.043 0.000 0.885 127 R HN 0.586 nan 8.270 nan 0.000 0.467 128 N N 0.596 119.352 118.700 0.093 0.000 2.276 128 N HA -0.024 4.716 4.740 -0.000 0.000 0.212 128 N C -0.153 175.401 175.510 0.074 0.000 1.127 128 N CA -0.072 53.020 53.050 0.070 0.000 0.834 128 N CB 0.207 38.723 38.487 0.048 0.000 1.014 128 N HN 0.068 nan 8.380 nan 0.000 0.491 129 L N 0.872 122.162 121.223 0.110 0.000 2.307 129 L HA 0.444 4.784 4.340 -0.000 0.000 0.282 129 L C -0.071 176.864 176.870 0.108 0.000 1.051 129 L CA -0.577 54.332 54.840 0.115 0.000 0.804 129 L CB 1.169 43.341 42.059 0.188 0.000 1.197 129 L HN 0.111 nan 8.230 nan 0.000 0.431 130 R N 3.881 124.430 120.500 0.083 0.000 2.494 130 R HA 0.767 5.106 4.340 -0.000 0.000 0.305 130 R C -1.975 174.364 176.300 0.064 0.000 0.959 130 R CA -0.644 55.501 56.100 0.075 0.000 0.864 130 R CB 1.643 31.989 30.300 0.076 0.000 1.159 130 R HN 0.559 nan 8.270 nan 0.000 0.446 131 V N 6.935 126.867 119.914 0.029 0.000 2.525 131 V HA 0.445 4.564 4.120 -0.000 0.000 0.299 131 V C -0.167 175.864 176.094 -0.104 0.000 1.034 131 V CA -0.664 61.620 62.300 -0.027 0.000 0.863 131 V CB 1.589 33.352 31.823 -0.100 0.000 0.999 131 V HN 0.671 nan 8.190 nan 0.000 0.423 132 I N 1.316 121.849 120.570 -0.062 0.000 2.785 132 I HA 0.771 4.941 4.170 -0.000 0.000 0.302 132 I C -0.705 175.368 176.117 -0.072 0.000 1.069 132 I CA -0.750 60.514 61.300 -0.061 0.000 1.045 132 I CB 2.554 40.566 38.000 0.019 0.000 1.236 132 I HN 0.651 nan 8.210 nan 0.000 0.429 133 E N 4.777 124.933 120.200 -0.073 0.000 2.210 133 E HA 0.605 4.955 4.350 -0.000 0.000 0.266 133 E C -1.815 174.778 176.600 -0.011 0.000 0.883 133 E CA -0.787 55.586 56.400 -0.045 0.000 0.761 133 E CB 2.352 32.017 29.700 -0.059 0.000 1.156 133 E HN 0.646 nan 8.360 nan 0.000 0.412 134 L N 3.858 125.091 121.223 0.017 0.000 2.296 134 L HA 0.298 4.638 4.340 -0.000 0.000 0.286 134 L C 0.348 177.238 176.870 0.034 0.000 1.023 134 L CA -0.940 53.916 54.840 0.026 0.000 0.812 134 L CB 1.346 43.428 42.059 0.039 0.000 1.223 134 L HN 0.629 nan 8.230 nan 0.000 0.421 135 D N 1.838 122.251 120.400 0.021 0.000 2.583 135 D HA -0.096 4.544 4.640 -0.000 0.000 0.232 135 D C 1.025 177.344 176.300 0.033 0.000 1.128 135 D CA 0.295 54.309 54.000 0.022 0.000 0.859 135 D CB 1.173 41.981 40.800 0.014 0.000 1.169 135 D HN 0.718 nan 8.370 nan 0.000 0.481 136 S N 2.936 118.657 115.700 0.036 0.000 2.414 136 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 136 S C 1.817 176.439 174.600 0.037 0.000 1.022 136 S CA 0.573 58.801 58.200 0.046 0.000 0.958 136 S CB -0.041 63.180 63.200 0.035 0.000 0.797 136 S HN 0.700 nan 8.310 nan 0.000 0.493 137 Q N 1.510 121.325 119.800 0.026 0.000 2.084 137 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 137 Q C 2.250 178.260 176.000 0.016 0.000 0.978 137 Q CA 1.541 57.356 55.803 0.020 0.000 0.844 137 Q CB -0.544 28.204 28.738 0.016 0.000 0.898 137 Q HN 0.708 nan 8.270 nan 0.000 0.426 138 A N 0.184 123.012 122.820 0.013 0.000 1.873 138 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 138 A C 2.274 179.856 177.584 -0.002 0.000 1.186 138 A CA 1.940 53.980 52.037 0.003 0.000 0.616 138 A CB -1.150 17.850 19.000 -0.001 0.000 0.823 138 A HN 0.663 nan 8.150 nan 0.000 0.442 139 T N -2.149 112.410 114.554 0.008 0.000 2.821 139 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 139 T C 1.679 176.381 174.700 0.002 0.000 1.046 139 T CA 1.669 63.766 62.100 -0.004 0.000 1.139 139 T CB -0.263 68.621 68.868 0.026 0.000 0.871 139 T HN 0.452 nan 8.240 nan 0.000 0.454 140 E N 1.935 122.149 120.200 0.024 0.000 2.077 140 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 140 E C 2.373 178.981 176.600 0.014 0.000 0.989 140 E CA 1.305 57.719 56.400 0.023 0.000 0.800 140 E CB -0.805 28.912 29.700 0.029 0.000 0.746 140 E HN 0.621 nan 8.360 nan 0.000 0.452 141 A N 0.286 123.112 122.820 0.011 0.000 1.933 141 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 141 A C 2.131 179.720 177.584 0.007 0.000 1.175 141 A CA 1.365 53.408 52.037 0.010 0.000 0.628 141 A CB -0.719 18.285 19.000 0.007 0.000 0.814 141 A HN 0.369 nan 8.150 nan 0.000 0.444 142 L N 0.184 121.401 121.223 -0.011 0.000 2.046 142 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 142 L C 2.456 179.318 176.870 -0.012 0.000 1.077 142 L CA 2.220 57.041 54.840 -0.032 0.000 0.747 142 L CB -1.181 40.830 42.059 -0.081 0.000 0.896 142 L HN 0.329 nan 8.230 nan 0.000 0.432 143 G N -1.333 107.459 108.800 -0.013 0.000 2.432 143 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.219 143 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.219 143 G C 1.522 176.442 174.900 0.034 0.000 1.135 143 G CA 0.677 45.776 45.100 -0.002 0.000 0.767 143 G HN 0.602 nan 8.290 nan 0.000 0.550 144 A N 0.124 122.969 122.820 0.041 0.000 2.168 144 A HA 0.289 4.608 4.320 -0.000 0.000 0.215 144 A C 2.038 179.685 177.584 0.104 0.000 1.152 144 A CA 0.460 52.532 52.037 0.059 0.000 0.716 144 A CB -0.183 18.845 19.000 0.045 0.000 0.794 144 A HN 0.364 nan 8.150 nan 0.000 0.465 145 L N -0.369 120.933 121.223 0.131 0.000 2.611 145 L HA 0.277 4.616 4.340 -0.000 0.000 0.229 145 L C 0.691 177.783 176.870 0.370 0.000 1.137 145 L CA -0.286 54.708 54.840 0.257 0.000 0.901 145 L CB -0.348 41.834 42.059 0.205 0.000 1.098 145 L HN 0.398 nan 8.230 nan 0.000 0.456 146 I N 0.681 121.371 120.570 0.199 0.000 2.692 146 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 146 I C -0.116 176.062 176.117 0.102 0.000 1.159 146 I CA 0.494 61.882 61.300 0.147 0.000 1.423 146 I CB 0.482 38.520 38.000 0.062 0.000 1.380 146 I HN 0.283 nan 8.210 nan 0.000 0.580 147 Q N 5.191 125.030 119.800 0.066 0.000 2.590 147 Q HA 0.301 4.640 4.340 -0.000 0.000 0.295 147 Q C -0.086 175.909 176.000 -0.009 0.000 0.973 147 Q CA -0.928 54.867 55.803 -0.013 0.000 0.768 147 Q CB 1.313 29.986 28.738 -0.108 0.000 1.479 147 Q HN 0.640 nan 8.270 nan 0.000 0.419 148 R N -0.498 119.984 120.500 -0.030 0.000 2.193 148 R HA 0.197 4.537 4.340 -0.000 0.000 0.213 148 R C 0.352 176.639 176.300 -0.022 0.000 1.055 148 R CA 1.188 57.273 56.100 -0.025 0.000 0.995 148 R CB 0.127 30.409 30.300 -0.030 0.000 0.893 148 R HN 0.459 nan 8.270 nan 0.000 0.459 152 F N 1.422 121.410 119.950 0.062 0.000 2.495 152 F HA 0.355 4.882 4.527 -0.001 0.000 0.327 152 F C 0.309 176.143 175.800 0.057 0.000 1.103 152 F CA -0.646 57.388 58.000 0.056 0.000 0.949 152 F CB 1.735 40.765 39.000 0.051 0.000 1.142 152 F HN 0.256 nan 8.300 nan 0.000 0.457 153 D N 2.581 123.109 120.400 0.213 0.000 2.264 153 D HA 0.385 5.025 4.640 -0.000 0.000 0.250 153 D C -0.654 175.756 176.300 0.184 0.000 1.113 153 D CA -0.006 54.094 54.000 0.167 0.000 0.871 153 D CB 2.128 42.993 40.800 0.108 0.000 1.167 153 D HN 0.084 nan 8.370 nan 0.000 0.447 154 V N 3.667 123.671 119.914 0.150 0.000 2.378 154 V HA 0.365 4.485 4.120 -0.000 0.000 0.288 154 V C 0.210 176.353 176.094 0.082 0.000 1.016 154 V CA -0.715 61.650 62.300 0.107 0.000 0.840 154 V CB 1.109 32.990 31.823 0.095 0.000 0.994 154 V HN 0.345 nan 8.190 nan 0.000 0.431 155 I N 6.190 126.797 120.570 0.061 0.000 2.362 155 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 155 I C -0.529 175.598 176.117 0.017 0.000 0.994 155 I CA -0.248 61.081 61.300 0.048 0.000 1.158 155 I CB 1.569 39.601 38.000 0.054 0.000 1.315 155 I HN 0.421 nan 8.210 nan 0.000 0.451 156 I N 6.305 126.875 120.570 -0.001 0.000 2.410 156 I HA 0.450 4.619 4.170 -0.000 0.000 0.286 156 I C -0.494 175.610 176.117 -0.021 0.000 1.009 156 I CA -0.298 60.985 61.300 -0.029 0.000 1.111 156 I CB 1.620 39.581 38.000 -0.066 0.000 1.262 156 I HN 0.600 nan 8.210 nan 0.000 0.443 157 Q N 5.113 124.905 119.800 -0.013 0.000 2.320 157 Q HA 0.223 4.563 4.340 -0.000 0.000 0.272 157 Q C -1.258 174.737 176.000 -0.008 0.000 1.023 157 Q CA -0.589 55.211 55.803 -0.004 0.000 0.855 157 Q CB 1.783 30.530 28.738 0.016 0.000 1.367 157 Q HN 0.597 nan 8.270 nan 0.000 0.406 158 D N 2.815 123.210 120.400 -0.008 0.000 2.686 158 D HA -0.219 4.420 4.640 -0.000 0.000 0.235 158 D C 0.658 176.949 176.300 -0.015 0.000 1.160 158 D CA 1.871 55.866 54.000 -0.008 0.000 0.645 158 D CB -1.158 39.642 40.800 0.000 0.000 1.039 158 D HN 1.090 nan 8.370 nan 0.000 0.423 159 G N -0.039 108.744 108.800 -0.028 0.000 2.189 159 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 159 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 159 G C 0.134 175.014 174.900 -0.033 0.000 0.975 159 G CA 0.736 45.815 45.100 -0.036 0.000 0.644 159 G HN 0.580 nan 8.290 nan 0.000 0.537 160 E N -0.081 120.104 120.200 -0.025 0.000 2.175 160 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 160 E C -0.459 176.127 176.600 -0.024 0.000 0.969 160 E CA -0.614 55.774 56.400 -0.020 0.000 0.796 160 E CB 1.833 31.528 29.700 -0.009 0.000 1.104 160 E HN 0.484 nan 8.360 nan 0.000 0.395 161 V N 4.427 124.325 119.914 -0.027 0.000 2.495 161 V HA 0.408 4.527 4.120 -0.000 0.000 0.298 161 V C -0.907 175.179 176.094 -0.014 0.000 1.031 161 V CA -0.245 62.038 62.300 -0.028 0.000 0.871 161 V CB 1.600 33.393 31.823 -0.049 0.000 0.988 161 V HN 0.774 nan 8.190 nan 0.000 0.432 165 A N 0.955 123.714 122.820 -0.101 0.000 2.435 165 A HA 0.697 5.017 4.320 -0.000 0.000 0.296 165 A C 0.298 177.794 177.584 -0.147 0.000 1.147 165 A CA -0.471 51.374 52.037 -0.321 0.000 0.775 165 A CB 0.975 19.517 19.000 -0.763 0.000 1.340 165 A HN 0.736 nan 8.150 nan 0.000 0.427 166 D N 0.068 120.439 120.400 -0.048 0.000 2.149 166 D HA -0.163 4.476 4.640 -0.000 0.000 0.198 166 D C 1.141 177.473 176.300 0.053 0.000 0.990 166 D CA 2.445 56.454 54.000 0.016 0.000 0.839 166 D CB -0.158 40.660 40.800 0.030 0.000 0.948 166 D HN 0.853 nan 8.370 nan 0.000 0.460 167 H N -1.941 117.078 119.070 -0.084 0.000 2.529 167 H HA 0.543 5.098 4.556 -0.000 0.000 0.277 167 H C 0.773 176.093 175.328 -0.014 0.000 1.004 167 H CA -0.023 55.998 56.048 -0.045 0.000 1.167 167 H CB 0.468 30.202 29.762 -0.047 0.000 1.445 167 H HN 0.079 nan 8.280 nan 0.000 0.554 168 G N -0.191 108.447 108.800 -0.271 0.000 2.339 168 G HA2 0.352 4.311 3.960 -0.000 0.000 0.302 168 G HA3 0.352 4.311 3.960 -0.000 0.000 0.302 168 G C -1.455 173.369 174.900 -0.128 0.000 1.425 168 G CA -0.522 44.461 45.100 -0.195 0.000 0.899 168 G HN 0.680 nan 8.290 nan 0.000 0.619 169 S N -1.757 113.919 115.700 -0.040 0.000 2.556 169 S HA 0.866 5.336 4.470 -0.000 0.000 0.271 169 S C -1.257 173.355 174.600 0.020 0.000 1.135 169 S CA -0.834 57.377 58.200 0.019 0.000 0.858 169 S CB 2.237 65.447 63.200 0.016 0.000 1.114 169 S HN 1.560 nan 8.310 nan 0.000 0.468 170 V N 1.452 121.384 119.914 0.030 0.000 2.760 170 V HA 0.708 4.827 4.120 -0.000 0.000 0.309 170 V C -0.632 175.465 176.094 0.004 0.000 1.077 170 V CA -0.425 61.879 62.300 0.007 0.000 0.910 170 V CB 2.429 34.247 31.823 -0.008 0.000 1.008 170 V HN 1.115 nan 8.190 nan 0.000 0.424 171 T N 6.084 120.638 114.554 0.000 0.000 2.856 171 T HA 0.852 5.201 4.350 -0.000 0.000 0.283 171 T C -0.642 174.054 174.700 -0.007 0.000 1.008 171 T CA -0.461 61.638 62.100 -0.002 0.000 0.997 171 T CB 1.382 70.252 68.868 0.003 0.000 0.992 171 T HN 0.725 nan 8.240 nan 0.000 0.454 172 L N -0.878 120.338 121.223 -0.013 0.000 2.568 172 L HA 0.881 5.221 4.340 -0.000 0.000 0.257 172 L C -1.079 175.782 176.870 -0.016 0.000 1.024 172 L CA -0.997 53.835 54.840 -0.013 0.000 0.854 172 L CB 2.173 44.222 42.059 -0.016 0.000 1.460 172 L HN 0.415 nan 8.230 nan 0.000 0.409 173 T N 1.590 116.136 114.554 -0.013 0.000 2.912 173 T HA 0.549 4.899 4.350 -0.000 0.000 0.326 173 T C -2.264 172.425 174.700 -0.017 0.000 1.080 173 T CA -0.766 61.324 62.100 -0.016 0.000 1.000 173 T CB 1.091 69.953 68.868 -0.010 0.000 1.008 173 T HN 0.542 nan 8.240 nan 0.000 0.473 177 R N 1.380 121.764 120.500 -0.193 0.000 2.119 177 R HA 0.177 4.517 4.340 -0.000 0.000 0.222 177 R C 0.654 176.900 176.300 -0.090 0.000 1.088 177 R CA 0.709 56.621 56.100 -0.313 0.000 0.984 177 R CB 0.266 29.943 30.300 -1.038 0.000 0.884 177 R HN 0.797 nan 8.270 nan 0.000 0.447 178 Q N -1.147 118.623 119.800 -0.051 0.000 2.386 178 Q HA 0.578 4.918 4.340 -0.000 0.000 0.274 178 Q C -2.089 173.950 176.000 0.066 0.000 1.011 178 Q CA -0.479 55.378 55.803 0.089 0.000 0.867 178 Q CB 2.478 31.342 28.738 0.209 0.000 1.409 178 Q HN 0.103 nan 8.270 nan 0.000 0.395 179 A N 3.239 126.106 122.820 0.079 0.000 2.572 179 A HA 0.818 5.138 4.320 -0.000 0.000 0.295 179 A C -2.756 174.871 177.584 0.071 0.000 1.072 179 A CA -1.081 50.999 52.037 0.072 0.000 0.691 179 A CB 1.148 20.184 19.000 0.059 0.000 1.291 179 A HN 0.617 nan 8.150 nan 0.000 0.404 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.135 63.100 0.059 0.000 0.800 180 P CB 0.000 31.734 31.700 0.056 0.000 0.726