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 2gf0_1_D DATA FIRST_RESID 6 DATA SEQUENCE NDYRVVVFGA GGVGKSSLVL RFVKGTFRDT YIPTIEDTYR QVISCDKSVC DATA SEQUENCE TLQITDTTGS HQFPAMQRLS ISKGHAFILV FSVTSKQSLE ELGPIYKLIV DATA SEQUENCE QIKGSVEDIP VMLVGNKCDE TQREVDTREA QAVAQEWKCA FMETSAKMNY DATA SEQUENCE NVKELFQELL TLETRRNMSL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.552 175.510 0.070 0.000 1.280 6 N CA 0.000 53.077 53.050 0.044 0.000 0.885 6 N CB 0.000 38.504 38.487 0.029 0.000 1.341 7 D N 0.383 120.839 120.400 0.093 0.000 2.341 7 D HA 0.112 4.753 4.640 0.001 0.000 0.245 7 D C -0.512 175.908 176.300 0.200 0.000 1.106 7 D CA 0.463 54.540 54.000 0.128 0.000 0.905 7 D CB 0.710 41.574 40.800 0.108 0.000 1.202 7 D HN 0.195 nan 8.370 nan 0.000 0.426 8 Y N 1.300 121.645 120.300 0.076 0.000 2.328 8 Y HA 0.324 4.874 4.550 0.001 0.000 0.337 8 Y C -0.290 175.725 175.900 0.191 0.000 0.966 8 Y CA -0.750 57.416 58.100 0.110 0.000 1.136 8 Y CB 0.838 39.304 38.460 0.010 0.000 1.170 8 Y HN 0.115 nan 8.280 nan 0.000 0.470 9 R N 5.338 125.817 120.500 -0.036 0.000 2.265 9 R HA 0.576 4.917 4.340 0.001 0.000 0.328 9 R C -1.473 174.606 176.300 -0.368 0.000 0.969 9 R CA -0.891 55.099 56.100 -0.182 0.000 0.832 9 R CB 1.595 31.725 30.300 -0.283 0.000 1.139 9 R HN 0.403 nan 8.270 nan 0.000 0.457 10 V N 4.134 123.927 119.914 -0.202 0.000 2.459 10 V HA 0.362 4.483 4.120 0.001 0.000 0.295 10 V C -0.073 175.910 176.094 -0.184 0.000 1.029 10 V CA -0.826 61.347 62.300 -0.212 0.000 0.874 10 V CB 2.049 33.881 31.823 0.015 0.000 0.985 10 V HN 0.423 nan 8.190 nan 0.000 0.438 11 V N 5.273 125.016 119.914 -0.286 0.000 2.417 11 V HA 0.460 4.581 4.120 0.001 0.000 0.291 11 V C -0.208 175.760 176.094 -0.209 0.000 1.024 11 V CA -0.651 61.493 62.300 -0.260 0.000 0.861 11 V CB 1.976 33.632 31.823 -0.278 0.000 0.985 11 V HN 0.612 nan 8.190 nan 0.000 0.436 12 V N 5.690 125.477 119.914 -0.213 0.000 2.350 12 V HA 0.517 4.637 4.120 0.001 0.000 0.276 12 V C -0.456 175.549 176.094 -0.148 0.000 1.028 12 V CA -0.265 61.991 62.300 -0.074 0.000 0.860 12 V CB 0.828 32.674 31.823 0.037 0.000 0.990 12 V HN 0.616 nan 8.190 nan 0.000 0.453 13 F N 1.994 122.046 119.950 0.170 0.000 2.557 13 F HA 0.976 5.504 4.527 0.002 0.000 0.336 13 F C 0.759 176.652 175.800 0.154 0.000 1.058 13 F CA -0.207 57.885 58.000 0.154 0.000 0.988 13 F CB 2.186 41.274 39.000 0.146 0.000 1.275 13 F HN 0.750 nan 8.300 nan 0.000 0.488 14 G N -0.187 108.849 108.800 0.393 0.000 2.333 14 G HA2 0.518 4.479 3.960 0.001 0.000 0.330 14 G HA3 0.518 4.479 3.960 0.001 0.000 0.330 14 G C -1.647 173.388 174.900 0.226 0.000 1.465 14 G CA -0.574 44.694 45.100 0.279 0.000 0.996 14 G HN 0.881 nan 8.290 nan 0.000 0.655 15 A N -0.327 122.609 122.820 0.194 0.000 2.448 15 A HA 0.680 5.001 4.320 0.001 0.000 0.239 15 A C 1.399 179.071 177.584 0.146 0.000 1.080 15 A CA 0.939 53.072 52.037 0.160 0.000 0.779 15 A CB 0.060 19.145 19.000 0.140 0.000 1.026 15 A HN 2.398 nan 8.150 nan 0.000 0.499 16 G N -0.945 107.931 108.800 0.126 0.000 2.353 16 G HA2 0.509 4.470 3.960 0.001 0.000 0.239 16 G HA3 0.509 4.470 3.960 0.001 0.000 0.239 16 G C 1.175 176.129 174.900 0.090 0.000 1.295 16 G CA 0.458 45.619 45.100 0.103 0.000 0.884 16 G HN 2.321 nan 8.290 nan 0.000 0.537 17 G N -0.044 108.810 108.800 0.091 0.000 2.175 17 G HA2 -0.220 3.741 3.960 0.001 0.000 0.244 17 G HA3 -0.220 3.741 3.960 0.001 0.000 0.244 17 G C 1.256 176.217 174.900 0.102 0.000 0.982 17 G CA 0.772 45.923 45.100 0.085 0.000 0.641 17 G HN 1.950 nan 8.290 nan 0.000 0.527 18 V N -1.884 118.099 119.914 0.115 0.000 3.041 18 V HA 0.537 4.658 4.120 0.001 0.000 0.260 18 V C 1.909 178.063 176.094 0.099 0.000 1.105 18 V CA 1.717 64.083 62.300 0.110 0.000 1.125 18 V CB -0.139 31.762 31.823 0.129 0.000 0.730 18 V HN 2.275 nan 8.190 nan 0.000 0.479 19 G N 0.195 109.067 108.800 0.120 0.000 2.141 19 G HA2 -0.207 3.753 3.960 0.001 0.000 0.164 19 G HA3 -0.207 3.753 3.960 0.001 0.000 0.164 19 G C 0.549 175.526 174.900 0.128 0.000 1.009 19 G CA 0.303 45.483 45.100 0.134 0.000 0.677 19 G HN 0.469 nan 8.290 nan 0.000 0.508 20 K N 0.448 120.924 120.400 0.127 0.000 2.009 20 K HA -0.079 4.242 4.320 0.001 0.000 0.210 20 K C 2.590 179.265 176.600 0.125 0.000 1.049 20 K CA 1.843 58.205 56.287 0.126 0.000 0.929 20 K CB -0.260 32.321 32.500 0.136 0.000 0.714 20 K HN 0.317 nan 8.250 nan 0.000 0.440 21 S N 0.691 116.466 115.700 0.125 0.000 2.383 21 S HA -0.074 4.396 4.470 0.001 0.000 0.227 21 S C 2.086 176.721 174.600 0.059 0.000 1.026 21 S CA 1.134 59.389 58.200 0.091 0.000 0.981 21 S CB -0.073 63.191 63.200 0.108 0.000 0.818 21 S HN 0.213 nan 8.310 nan 0.000 0.472 22 S N 1.780 117.543 115.700 0.105 0.000 2.383 22 S HA 0.056 4.527 4.470 0.001 0.000 0.227 22 S C 1.786 176.499 174.600 0.189 0.000 1.026 22 S CA 0.819 59.113 58.200 0.158 0.000 0.981 22 S CB -0.364 63.010 63.200 0.289 0.000 0.818 22 S HN 0.352 nan 8.310 nan 0.000 0.472 23 L N 0.868 122.192 121.223 0.168 0.000 2.027 23 L HA -0.076 4.265 4.340 0.001 0.000 0.206 23 L C 2.331 179.331 176.870 0.217 0.000 1.074 23 L CA 0.914 55.867 54.840 0.187 0.000 0.745 23 L CB -0.556 41.597 42.059 0.157 0.000 0.898 23 L HN 0.196 nan 8.230 nan 0.000 0.433 24 V N -0.090 119.913 119.914 0.149 0.000 2.358 24 V HA -0.257 3.864 4.120 0.001 0.000 0.246 24 V C 2.324 178.358 176.094 -0.099 0.000 1.047 24 V CA 1.470 63.810 62.300 0.067 0.000 1.035 24 V CB -0.308 31.517 31.823 0.004 0.000 0.658 24 V HN 0.334 nan 8.190 nan 0.000 0.452 25 L N -0.334 120.802 121.223 -0.144 0.000 2.093 25 L HA -0.154 4.186 4.340 0.001 0.000 0.208 25 L C 2.731 179.566 176.870 -0.058 0.000 1.085 25 L CA 1.498 56.225 54.840 -0.188 0.000 0.755 25 L CB -0.581 41.386 42.059 -0.153 0.000 0.904 25 L HN 0.271 nan 8.230 nan 0.000 0.435 26 R N 0.437 120.972 120.500 0.058 0.000 2.083 26 R HA -0.236 4.105 4.340 0.001 0.000 0.237 26 R C 2.203 178.546 176.300 0.072 0.000 1.137 26 R CA 1.789 57.948 56.100 0.098 0.000 0.951 26 R CB -0.875 29.523 30.300 0.163 0.000 0.851 26 R HN 0.238 nan 8.270 nan 0.000 0.434 27 F N -0.203 119.710 119.950 -0.062 0.000 2.075 27 F HA -0.117 4.412 4.527 0.002 0.000 0.297 27 F C 1.848 177.531 175.800 -0.196 0.000 1.113 27 F CA 1.717 59.629 58.000 -0.147 0.000 1.218 27 F CB -0.452 38.342 39.000 -0.343 0.000 0.984 27 F HN -0.101 nan 8.300 nan 0.000 0.472 28 V N -0.116 119.607 119.914 -0.319 0.000 2.488 28 V HA -0.158 3.963 4.120 0.001 0.000 0.246 28 V C 1.936 177.867 176.094 -0.271 0.000 1.046 28 V CA 2.029 64.094 62.300 -0.390 0.000 1.053 28 V CB -0.409 31.272 31.823 -0.236 0.000 0.679 28 V HN 0.265 nan 8.190 nan 0.000 0.458 29 K N -1.063 119.223 120.400 -0.190 0.000 2.391 29 K HA 0.356 4.677 4.320 0.001 0.000 0.197 29 K C 1.410 177.956 176.600 -0.090 0.000 1.087 29 K CA 0.659 56.872 56.287 -0.124 0.000 1.012 29 K CB 1.119 33.560 32.500 -0.099 0.000 0.925 29 K HN 0.427 nan 8.250 nan 0.000 0.547 30 G N 2.246 110.998 108.800 -0.080 0.000 2.179 30 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 30 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 30 G C 0.305 175.212 174.900 0.012 0.000 0.977 30 G CA 0.855 45.933 45.100 -0.037 0.000 0.641 30 G HN 0.413 nan 8.290 nan 0.000 0.533 31 T N -2.159 112.407 114.554 0.020 0.000 2.952 31 T HA 0.772 5.123 4.350 0.001 0.000 0.286 31 T C -0.672 174.111 174.700 0.139 0.000 1.024 31 T CA -0.536 61.596 62.100 0.054 0.000 1.029 31 T CB 2.804 71.676 68.868 0.005 0.000 1.094 31 T HN 1.313 nan 8.240 nan 0.000 0.515 32 F N 0.219 120.160 119.950 -0.015 0.000 2.615 32 F HA 0.682 5.210 4.527 0.001 0.000 0.312 32 F C -0.838 174.960 175.800 -0.005 0.000 1.119 32 F CA -0.924 57.072 58.000 -0.006 0.000 0.979 32 F CB 1.822 40.827 39.000 0.007 0.000 1.266 32 F HN 0.871 nan 8.300 nan 0.000 0.444 33 R N 4.318 124.346 120.500 -0.786 0.000 2.686 33 R HA 0.321 4.662 4.340 0.001 0.000 0.283 33 R C -0.201 175.634 176.300 -0.775 0.000 0.978 33 R CA -0.537 55.254 56.100 -0.515 0.000 0.897 33 R CB 1.703 31.834 30.300 -0.282 0.000 1.192 33 R HN 0.775 nan 8.270 nan 0.000 0.457 34 D N 0.993 121.208 120.400 -0.307 0.000 2.183 34 D HA -0.079 4.562 4.640 0.001 0.000 0.203 34 D C 0.332 176.571 176.300 -0.103 0.000 0.969 34 D CA 1.346 55.264 54.000 -0.137 0.000 0.842 34 D CB 0.237 41.077 40.800 0.067 0.000 0.957 34 D HN 0.671 nan 8.370 nan 0.000 0.484 35 T N -1.471 113.027 114.554 -0.092 0.000 2.898 35 T HA 0.061 4.412 4.350 0.001 0.000 0.301 35 T C 0.223 174.905 174.700 -0.029 0.000 1.049 35 T CA -0.801 61.283 62.100 -0.027 0.000 1.095 35 T CB 0.829 69.684 68.868 -0.021 0.000 0.976 35 T HN 0.062 nan 8.240 nan 0.000 0.539 36 Y N 2.345 122.611 120.300 -0.056 0.000 2.717 36 Y HA 0.269 4.820 4.550 0.001 0.000 0.330 36 Y C 0.093 175.966 175.900 -0.045 0.000 1.217 36 Y CA -0.601 57.473 58.100 -0.044 0.000 1.506 36 Y CB 0.233 38.686 38.460 -0.012 0.000 1.268 36 Y HN 0.689 nan 8.280 nan 0.000 0.561 37 I N 10.117 130.209 120.570 -0.798 0.000 2.310 37 I HA 0.219 4.390 4.170 0.001 0.000 0.287 37 I C -1.687 173.813 176.117 -1.030 0.000 1.073 37 I CA -2.622 58.279 61.300 -0.664 0.000 1.216 37 I CB 1.040 38.833 38.000 -0.347 0.000 1.415 37 I HN 0.638 nan 8.210 nan 0.000 0.480 38 P HA -0.072 nan 4.420 nan 0.000 0.249 38 P C 0.623 177.829 177.300 -0.156 0.000 1.227 38 P CA 0.357 63.180 63.100 -0.461 0.000 0.753 38 P CB -0.771 30.871 31.700 -0.097 0.000 0.966 39 T N -2.107 112.348 114.554 -0.164 0.000 2.855 39 T HA 0.021 4.372 4.350 0.001 0.000 0.322 39 T C 1.226 175.941 174.700 0.024 0.000 1.088 39 T CA -0.114 61.964 62.100 -0.037 0.000 1.104 39 T CB 0.263 69.134 68.868 0.005 0.000 0.996 39 T HN -0.188 nan 8.240 nan 0.000 0.549 40 I N -0.155 120.426 120.570 0.020 0.000 2.947 40 I HA 0.162 4.333 4.170 0.001 0.000 0.263 40 I C 1.198 177.313 176.117 -0.004 0.000 1.130 40 I CA 0.266 61.579 61.300 0.021 0.000 1.448 40 I CB -1.185 36.819 38.000 0.007 0.000 1.222 40 I HN 0.693 nan 8.210 nan 0.000 0.453 41 E N 3.095 123.268 120.200 -0.045 0.000 3.691 41 E HA -0.230 4.121 4.350 0.001 0.000 0.274 41 E C 0.262 176.774 176.600 -0.147 0.000 0.807 41 E CA 0.482 56.798 56.400 -0.139 0.000 0.979 41 E CB -0.024 29.543 29.700 -0.222 0.000 0.904 41 E HN 0.430 nan 8.360 nan 0.000 0.568 42 D N 1.343 121.631 120.400 -0.187 0.000 2.469 42 D HA 0.045 4.686 4.640 0.001 0.000 0.213 42 D C -0.423 175.757 176.300 -0.199 0.000 1.135 42 D CA -0.193 53.755 54.000 -0.086 0.000 0.834 42 D CB 0.269 41.073 40.800 0.007 0.000 1.009 42 D HN 0.185 nan 8.370 nan 0.000 0.507 43 T N 0.450 114.721 114.554 -0.472 0.000 2.812 43 T HA 0.463 4.814 4.350 0.001 0.000 0.282 43 T C -1.267 173.080 174.700 -0.590 0.000 0.990 43 T CA -0.427 61.465 62.100 -0.348 0.000 0.960 43 T CB 1.083 69.839 68.868 -0.187 0.000 0.948 43 T HN -0.073 nan 8.240 nan 0.000 0.438 44 Y N 1.357 121.659 120.300 0.004 0.000 2.425 44 Y HA 0.618 5.169 4.550 0.001 0.000 0.344 44 Y C 0.510 176.412 175.900 0.004 0.000 0.969 44 Y CA -1.220 56.880 58.100 0.000 0.000 1.052 44 Y CB 1.770 40.232 38.460 0.004 0.000 1.215 44 Y HN 0.351 nan 8.280 nan 0.000 0.451 45 R N 2.036 122.611 120.500 0.126 0.000 2.494 45 R HA 0.483 4.824 4.340 0.001 0.000 0.305 45 R C -1.222 175.110 176.300 0.053 0.000 0.959 45 R CA -0.914 55.230 56.100 0.073 0.000 0.864 45 R CB 2.130 32.452 30.300 0.035 0.000 1.159 45 R HN 0.674 nan 8.270 nan 0.000 0.446 46 Q N 2.405 122.234 119.800 0.048 0.000 2.323 46 Q HA 0.327 4.668 4.340 0.001 0.000 0.271 46 Q C -1.146 174.869 176.000 0.025 0.000 1.048 46 Q CA -0.744 55.063 55.803 0.007 0.000 0.792 46 Q CB 2.166 30.888 28.738 -0.026 0.000 1.280 46 Q HN 0.374 nan 8.270 nan 0.000 0.441 47 V N 5.726 125.643 119.914 0.004 0.000 2.637 47 V HA 0.256 4.376 4.120 0.001 0.000 0.296 47 V C 0.421 176.523 176.094 0.014 0.000 1.046 47 V CA 0.273 62.580 62.300 0.011 0.000 1.066 47 V CB 0.239 32.062 31.823 0.000 0.000 0.968 47 V HN 0.727 nan 8.190 nan 0.000 0.483 48 I N 1.072 121.656 120.570 0.025 0.000 3.264 48 I HA 0.707 4.878 4.170 0.001 0.000 0.315 48 I C -0.254 175.868 176.117 0.009 0.000 1.154 48 I CA -0.778 60.537 61.300 0.025 0.000 0.962 48 I CB 2.293 40.322 38.000 0.048 0.000 1.265 48 I HN 0.461 nan 8.210 nan 0.000 0.463 49 S N 1.569 117.271 115.700 0.003 0.000 2.513 49 S HA 0.561 5.032 4.470 0.001 0.000 0.276 49 S C -0.790 173.797 174.600 -0.023 0.000 1.254 49 S CA -0.328 57.867 58.200 -0.008 0.000 1.053 49 S CB 0.593 63.788 63.200 -0.008 0.000 0.958 49 S HN 0.783 nan 8.310 nan 0.000 0.491 50 C N 5.223 124.507 119.300 -0.026 0.000 2.599 50 C HA 0.470 4.930 4.460 0.001 0.000 0.354 50 C C -0.940 174.028 174.990 -0.036 0.000 1.092 50 C CA -0.468 58.524 59.018 -0.044 0.000 1.280 50 C CB -0.315 27.400 27.740 -0.042 0.000 1.829 50 C HN 1.028 nan 8.230 nan 0.000 0.454 51 D N 4.198 124.573 120.400 -0.042 0.000 2.686 51 D HA -0.191 4.449 4.640 0.001 0.000 0.235 51 D C 0.732 177.020 176.300 -0.021 0.000 1.160 51 D CA 1.568 55.549 54.000 -0.032 0.000 0.645 51 D CB -0.667 40.114 40.800 -0.031 0.000 1.039 51 D HN 1.001 nan 8.370 nan 0.000 0.423 52 K N -2.803 117.586 120.400 -0.019 0.000 3.407 52 K HA -0.241 4.080 4.320 0.001 0.000 0.312 52 K C 0.427 177.021 176.600 -0.011 0.000 1.302 52 K CA 1.339 57.618 56.287 -0.013 0.000 0.931 52 K CB -1.345 31.148 32.500 -0.011 0.000 1.257 52 K HN 0.372 nan 8.250 nan 0.000 0.454 53 S N -0.847 114.846 115.700 -0.012 0.000 3.132 53 S HA 0.759 5.230 4.470 0.001 0.000 0.322 53 S C -1.261 173.334 174.600 -0.007 0.000 1.124 53 S CA -0.201 57.994 58.200 -0.008 0.000 0.906 53 S CB 1.769 64.965 63.200 -0.006 0.000 1.349 53 S HN 0.398 nan 8.310 nan 0.000 0.686 54 V N 0.385 120.297 119.914 -0.003 0.000 2.769 54 V HA 0.951 5.072 4.120 0.001 0.000 0.312 54 V C -0.127 175.971 176.094 0.006 0.000 1.061 54 V CA -0.766 61.534 62.300 0.000 0.000 0.931 54 V CB 0.119 31.943 31.823 0.001 0.000 1.010 54 V HN 1.276 nan 8.190 nan 0.000 0.433 55 C N 0.884 120.191 119.300 0.013 0.000 3.318 55 C HA 0.861 5.322 4.460 0.001 0.000 0.329 55 C C 0.011 175.026 174.990 0.041 0.000 1.449 55 C CA -0.207 58.827 59.018 0.027 0.000 1.397 55 C CB 1.237 28.994 27.740 0.029 0.000 1.810 55 C HN 1.010 nan 8.230 nan 0.000 0.449 56 T N 2.498 117.086 114.554 0.058 0.000 2.749 56 T HA 0.484 4.835 4.350 0.001 0.000 0.287 56 T C -0.409 174.356 174.700 0.108 0.000 0.970 56 T CA -0.021 62.120 62.100 0.068 0.000 0.980 56 T CB 0.885 69.787 68.868 0.056 0.000 0.924 56 T HN 0.764 nan 8.240 nan 0.000 0.456 57 L N 4.457 125.752 121.223 0.119 0.000 2.369 57 L HA 0.326 4.667 4.340 0.001 0.000 0.279 57 L C 0.153 177.102 176.870 0.132 0.000 1.108 57 L CA 0.195 55.134 54.840 0.165 0.000 0.852 57 L CB 0.446 42.611 42.059 0.177 0.000 1.169 57 L HN 0.652 nan 8.230 nan 0.000 0.452 58 Q N 5.536 125.408 119.800 0.120 0.000 2.333 58 Q HA 0.537 4.878 4.340 0.001 0.000 0.265 58 Q C -1.433 174.612 176.000 0.075 0.000 0.989 58 Q CA -0.547 55.304 55.803 0.080 0.000 0.842 58 Q CB 1.152 29.916 28.738 0.043 0.000 1.262 58 Q HN 0.770 nan 8.270 nan 0.000 0.451 59 I N 3.224 123.860 120.570 0.111 0.000 2.362 59 I HA 0.282 4.453 4.170 0.001 0.000 0.289 59 I C -0.384 175.808 176.117 0.125 0.000 0.994 59 I CA -0.599 60.780 61.300 0.132 0.000 1.158 59 I CB 2.098 40.212 38.000 0.189 0.000 1.315 59 I HN 0.509 nan 8.210 nan 0.000 0.451 60 T N 3.701 118.281 114.554 0.042 0.000 2.733 60 T HA 0.135 4.486 4.350 0.001 0.000 0.294 60 T C -0.345 174.375 174.700 0.034 0.000 0.956 60 T CA -0.298 61.810 62.100 0.013 0.000 0.987 60 T CB 0.611 69.437 68.868 -0.069 0.000 0.920 60 T HN 0.444 nan 8.240 nan 0.000 0.470 61 D N 3.510 123.986 120.400 0.126 0.000 2.456 61 D HA 0.143 4.784 4.640 0.001 0.000 0.219 61 D C -0.001 176.358 176.300 0.098 0.000 1.126 61 D CA -0.334 53.754 54.000 0.146 0.000 0.890 61 D CB 0.381 41.353 40.800 0.287 0.000 1.025 61 D HN 0.289 nan 8.370 nan 0.000 0.511 62 T N 3.351 117.927 114.554 0.038 0.000 2.867 62 T HA 0.103 4.454 4.350 0.001 0.000 0.297 62 T C 0.387 175.159 174.700 0.120 0.000 0.989 62 T CA 0.096 62.231 62.100 0.059 0.000 1.159 62 T CB 0.502 69.409 68.868 0.065 0.000 0.928 62 T HN 0.302 nan 8.240 nan 0.000 0.538 63 T N 3.008 117.633 114.554 0.118 0.000 2.889 63 T HA 0.627 4.978 4.350 0.001 0.000 0.291 63 T C 0.613 175.391 174.700 0.130 0.000 0.995 63 T CA -0.131 62.046 62.100 0.127 0.000 1.092 63 T CB 1.146 70.079 68.868 0.108 0.000 0.954 63 T HN 1.066 nan 8.240 nan 0.000 0.506 64 G N 0.885 109.761 108.800 0.125 0.000 2.528 64 G HA2 0.081 4.042 3.960 0.001 0.000 0.681 64 G HA3 0.081 4.042 3.960 0.001 0.000 0.681 64 G C 0.434 175.404 174.900 0.117 0.000 1.340 64 G CA -0.145 45.024 45.100 0.115 0.000 0.855 64 G HN 0.869 nan 8.290 nan 0.000 0.649 65 S N -0.523 115.239 115.700 0.104 0.000 2.528 65 S HA 0.185 4.656 4.470 0.001 0.000 0.219 65 S C 0.704 175.416 174.600 0.188 0.000 0.985 65 S CA 1.185 59.448 58.200 0.104 0.000 0.914 65 S CB 0.064 63.294 63.200 0.049 0.000 0.776 65 S HN 1.112 nan 8.310 nan 0.000 0.526 66 H N 1.116 120.228 119.070 0.070 0.000 2.538 66 H HA 0.302 4.859 4.556 0.002 0.000 0.239 66 H C -1.048 174.348 175.328 0.113 0.000 1.401 66 H CA -0.568 55.528 56.048 0.080 0.000 1.499 66 H CB 0.288 30.091 29.762 0.069 0.000 1.624 66 H HN 0.355 nan 8.280 nan 0.000 0.524 67 Q N 2.056 121.907 119.800 0.084 0.000 2.364 67 Q HA 0.037 4.378 4.340 0.001 0.000 0.267 67 Q C -0.546 175.470 176.000 0.026 0.000 0.999 67 Q CA 0.085 55.940 55.803 0.086 0.000 0.886 67 Q CB 1.192 30.009 28.738 0.131 0.000 1.243 67 Q HN 0.363 nan 8.270 nan 0.000 0.415 68 F N 4.004 123.915 119.950 -0.065 0.000 2.420 68 F HA 0.231 4.759 4.527 0.002 0.000 0.352 68 F C -1.843 173.924 175.800 -0.056 0.000 1.108 68 F CA -2.516 55.431 58.000 -0.088 0.000 1.162 68 F CB 1.071 40.041 39.000 -0.051 0.000 1.118 68 F HN 0.459 nan 8.300 nan 0.000 0.510 69 P HA -0.230 nan 4.420 nan 0.000 0.216 69 P C 1.226 178.348 177.300 -0.295 0.000 1.153 69 P CA 2.464 65.312 63.100 -0.421 0.000 0.858 69 P CB 0.041 31.443 31.700 -0.497 0.000 0.789 70 A N -1.066 121.536 122.820 -0.365 0.000 1.933 70 A HA -0.183 4.138 4.320 0.001 0.000 0.218 70 A C 2.117 179.755 177.584 0.091 0.000 1.175 70 A CA 1.659 53.672 52.037 -0.041 0.000 0.628 70 A CB -1.289 17.797 19.000 0.143 0.000 0.814 70 A HN 0.064 nan 8.150 nan 0.000 0.444 71 M N -0.653 119.063 119.600 0.192 0.000 2.229 71 M HA -0.153 4.327 4.480 0.001 0.000 0.264 71 M C 2.208 178.604 176.300 0.160 0.000 1.063 71 M CA 1.323 56.731 55.300 0.181 0.000 1.114 71 M CB -1.134 31.596 32.600 0.218 0.000 1.387 71 M HN 0.557 nan 8.290 nan 0.000 0.420 72 Q N -0.443 119.429 119.800 0.122 0.000 2.079 72 Q HA -0.145 4.196 4.340 0.001 0.000 0.200 72 Q C 2.182 178.227 176.000 0.076 0.000 0.974 72 Q CA 1.176 57.062 55.803 0.139 0.000 0.840 72 Q CB -0.239 28.454 28.738 -0.074 0.000 0.898 72 Q HN 0.452 nan 8.270 nan 0.000 0.430 73 R N 0.525 121.016 120.500 -0.014 0.000 2.083 73 R HA -0.196 4.144 4.340 0.001 0.000 0.237 73 R C 2.095 178.413 176.300 0.030 0.000 1.137 73 R CA 1.175 57.258 56.100 -0.029 0.000 0.951 73 R CB -0.205 30.062 30.300 -0.055 0.000 0.851 73 R HN 0.173 nan 8.270 nan 0.000 0.434 74 L N 0.657 121.915 121.223 0.057 0.000 2.046 74 L HA -0.093 4.248 4.340 0.001 0.000 0.208 74 L C 2.251 179.173 176.870 0.086 0.000 1.077 74 L CA 1.756 56.633 54.840 0.061 0.000 0.747 74 L CB -0.535 41.562 42.059 0.063 0.000 0.896 74 L HN 0.139 nan 8.230 nan 0.000 0.432 75 S N -0.534 115.253 115.700 0.144 0.000 2.368 75 S HA -0.153 4.318 4.470 0.001 0.000 0.225 75 S C 1.989 176.747 174.600 0.263 0.000 1.030 75 S CA 1.601 59.908 58.200 0.179 0.000 0.999 75 S CB -0.372 62.971 63.200 0.238 0.000 0.844 75 S HN 0.393 nan 8.310 nan 0.000 0.459 76 I N 1.119 121.872 120.570 0.306 0.000 2.179 76 I HA -0.178 3.993 4.170 0.001 0.000 0.242 76 I C 2.700 178.947 176.117 0.215 0.000 1.088 76 I CA 1.215 62.685 61.300 0.284 0.000 1.357 76 I CB -0.407 37.563 38.000 -0.050 0.000 1.051 76 I HN 0.294 nan 8.210 nan 0.000 0.409 77 S N 0.795 116.552 115.700 0.095 0.000 2.370 77 S HA -0.208 4.263 4.470 0.001 0.000 0.226 77 S C 1.983 176.599 174.600 0.027 0.000 1.033 77 S CA 1.511 59.741 58.200 0.051 0.000 1.011 77 S CB -0.145 63.068 63.200 0.022 0.000 0.852 77 S HN 0.357 nan 8.310 nan 0.000 0.457 78 K N 0.468 120.872 120.400 0.007 0.000 2.365 78 K HA 0.137 4.458 4.320 0.001 0.000 0.197 78 K C 1.109 177.563 176.600 -0.243 0.000 1.042 78 K CA 0.429 56.664 56.287 -0.086 0.000 0.987 78 K CB -0.168 32.296 32.500 -0.060 0.000 0.779 78 K HN 0.412 nan 8.250 nan 0.000 0.484 79 G N -0.475 108.240 108.800 -0.141 0.000 2.476 79 G HA2 0.095 4.056 3.960 0.001 0.000 0.269 79 G HA3 0.095 4.056 3.960 0.001 0.000 0.269 79 G C -0.380 174.222 174.900 -0.497 0.000 1.195 79 G CA -0.386 44.500 45.100 -0.358 0.000 0.843 79 G HN 0.238 nan 8.290 nan 0.000 0.545 80 H N 0.377 119.134 119.070 -0.521 0.000 2.506 80 H HA 0.491 5.047 4.556 0.001 0.000 0.289 80 H C 1.170 176.168 175.328 -0.550 0.000 1.009 80 H CA 0.661 56.404 56.048 -0.508 0.000 1.303 80 H CB 0.878 30.124 29.762 -0.861 0.000 1.453 80 H HN 0.657 nan 8.280 nan 0.000 0.526 81 A N 0.322 122.675 122.820 -0.779 0.000 2.566 81 A HA 0.615 4.936 4.320 0.001 0.000 0.292 81 A C -1.872 175.111 177.584 -1.002 0.000 1.112 81 A CA -0.540 51.157 52.037 -0.567 0.000 0.707 81 A CB 1.285 20.221 19.000 -0.107 0.000 1.302 81 A HN 0.108 nan 8.150 nan 0.000 0.409 82 F N -0.029 119.971 119.950 0.084 0.000 2.561 82 F HA 0.604 5.132 4.527 0.001 0.000 0.313 82 F C -0.330 175.534 175.800 0.107 0.000 1.126 82 F CA -0.359 57.707 58.000 0.110 0.000 0.918 82 F CB 2.082 41.193 39.000 0.185 0.000 1.199 82 F HN 0.348 nan 8.300 nan 0.000 0.444 83 I N 4.650 125.356 120.570 0.226 0.000 2.382 83 I HA 0.354 4.525 4.170 0.001 0.000 0.286 83 I C -0.989 175.280 176.117 0.252 0.000 1.002 83 I CA -0.482 60.904 61.300 0.142 0.000 1.135 83 I CB 1.357 39.328 38.000 -0.048 0.000 1.288 83 I HN 0.392 nan 8.210 nan 0.000 0.448 84 L N 7.458 128.860 121.223 0.299 0.000 2.264 84 L HA 0.488 4.829 4.340 0.001 0.000 0.287 84 L C -0.512 176.555 176.870 0.328 0.000 1.039 84 L CA -0.730 54.329 54.840 0.365 0.000 0.829 84 L CB 1.149 43.466 42.059 0.428 0.000 1.211 84 L HN 0.284 nan 8.230 nan 0.000 0.427 85 V N 4.041 124.123 119.914 0.281 0.000 2.427 85 V HA 0.483 4.604 4.120 0.001 0.000 0.286 85 V C -0.124 176.148 176.094 0.296 0.000 1.034 85 V CA -0.506 61.916 62.300 0.204 0.000 0.893 85 V CB 1.315 33.208 31.823 0.116 0.000 0.982 85 V HN 0.537 nan 8.190 nan 0.000 0.452 86 F N 1.800 121.827 119.950 0.128 0.000 2.611 86 F HA 0.837 5.365 4.527 0.002 0.000 0.324 86 F C -0.056 175.802 175.800 0.097 0.000 1.061 86 F CA -1.024 57.044 58.000 0.113 0.000 0.954 86 F CB 1.912 40.975 39.000 0.106 0.000 1.301 86 F HN 0.361 nan 8.300 nan 0.000 0.482 87 S N 1.000 116.795 115.700 0.158 0.000 2.480 87 S HA 0.368 4.838 4.470 0.001 0.000 0.286 87 S C 0.866 175.567 174.600 0.169 0.000 1.180 87 S CA -0.267 57.960 58.200 0.045 0.000 1.075 87 S CB 1.287 64.541 63.200 0.091 0.000 0.996 87 S HN 1.260 nan 8.310 nan 0.000 0.487 88 V N 3.115 123.051 119.914 0.037 0.000 2.913 88 V HA -0.008 4.113 4.120 0.001 0.000 0.260 88 V C 1.854 178.035 176.094 0.146 0.000 1.098 88 V CA 2.016 64.418 62.300 0.169 0.000 1.121 88 V CB -1.781 30.091 31.823 0.082 0.000 0.714 88 V HN 0.990 nan 8.190 nan 0.000 0.487 89 T N -2.936 111.680 114.554 0.103 0.000 3.129 89 T HA 0.188 4.539 4.350 0.001 0.000 0.251 89 T C 0.856 175.611 174.700 0.091 0.000 1.117 89 T CA 0.698 62.847 62.100 0.082 0.000 1.034 89 T CB -0.112 68.791 68.868 0.059 0.000 0.968 89 T HN 0.578 nan 8.240 nan 0.000 0.526 90 S N 0.422 116.201 115.700 0.131 0.000 2.746 90 S HA 0.463 4.934 4.470 0.001 0.000 0.273 90 S C 0.659 175.333 174.600 0.123 0.000 1.172 90 S CA -0.824 57.445 58.200 0.115 0.000 1.116 90 S CB 1.393 64.662 63.200 0.115 0.000 1.057 90 S HN 0.198 nan 8.310 nan 0.000 0.483 91 K N 3.640 124.079 120.400 0.066 0.000 2.057 91 K HA -0.098 4.223 4.320 0.001 0.000 0.207 91 K C 1.948 178.551 176.600 0.005 0.000 1.049 91 K CA 2.137 58.431 56.287 0.013 0.000 0.931 91 K CB -0.340 32.154 32.500 -0.010 0.000 0.714 91 K HN 0.747 nan 8.250 nan 0.000 0.440 92 Q N 0.167 119.983 119.800 0.028 0.000 2.152 92 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 92 Q C 1.801 177.834 176.000 0.055 0.000 0.985 92 Q CA 2.391 58.214 55.803 0.032 0.000 0.863 92 Q CB -0.309 28.451 28.738 0.037 0.000 0.904 92 Q HN 0.521 nan 8.270 nan 0.000 0.422 93 S N 0.004 115.760 115.700 0.093 0.000 2.382 93 S HA -0.178 4.293 4.470 0.001 0.000 0.228 93 S C 1.869 176.555 174.600 0.142 0.000 1.027 93 S CA 1.134 59.421 58.200 0.146 0.000 0.991 93 S CB -0.453 62.870 63.200 0.204 0.000 0.823 93 S HN 0.467 nan 8.310 nan 0.000 0.469 94 L N 1.869 123.111 121.223 0.032 0.000 2.027 94 L HA 0.096 4.437 4.340 0.001 0.000 0.206 94 L C 2.430 179.248 176.870 -0.086 0.000 1.074 94 L CA 1.905 56.624 54.840 -0.201 0.000 0.745 94 L CB -0.969 40.734 42.059 -0.593 0.000 0.898 94 L HN 0.317 nan 8.230 nan 0.000 0.433 95 E N -0.314 119.856 120.200 -0.050 0.000 2.118 95 E HA -0.264 4.086 4.350 0.001 0.000 0.195 95 E C 1.907 178.538 176.600 0.052 0.000 0.992 95 E CA 1.591 57.989 56.400 -0.004 0.000 0.804 95 E CB -0.165 29.532 29.700 -0.005 0.000 0.741 95 E HN 0.633 nan 8.360 nan 0.000 0.458 96 E N 0.335 120.573 120.200 0.063 0.000 2.472 96 E HA -0.102 4.249 4.350 0.001 0.000 0.200 96 E C 1.806 178.464 176.600 0.097 0.000 1.046 96 E CA 0.214 56.660 56.400 0.076 0.000 0.871 96 E CB 0.051 29.802 29.700 0.084 0.000 0.806 96 E HN 0.291 nan 8.360 nan 0.000 0.533 97 L N -0.137 121.174 121.223 0.147 0.000 2.313 97 L HA -0.004 4.336 4.340 0.001 0.000 0.214 97 L C 2.411 179.400 176.870 0.199 0.000 1.119 97 L CA 0.478 55.443 54.840 0.208 0.000 0.809 97 L CB -0.455 41.809 42.059 0.341 0.000 0.933 97 L HN 0.204 nan 8.230 nan 0.000 0.449 98 G N 1.563 110.491 108.800 0.214 0.000 2.553 98 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 98 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 98 G C -0.649 174.253 174.900 0.003 0.000 1.195 98 G CA 0.892 46.094 45.100 0.170 0.000 0.779 98 G HN 0.310 nan 8.290 nan 0.000 0.577 99 P HA -0.031 nan 4.420 nan 0.000 0.218 99 P C 1.888 179.080 177.300 -0.181 0.000 1.148 99 P CA 0.677 63.720 63.100 -0.095 0.000 0.822 99 P CB 0.017 31.669 31.700 -0.080 0.000 0.784 100 I N -1.792 118.661 120.570 -0.195 0.000 2.202 100 I HA -0.230 3.941 4.170 0.001 0.000 0.242 100 I C 2.335 178.236 176.117 -0.360 0.000 1.091 100 I CA 1.500 62.593 61.300 -0.345 0.000 1.368 100 I CB -1.780 36.001 38.000 -0.365 0.000 1.058 100 I HN -0.013 nan 8.210 nan 0.000 0.410 101 Y N 2.313 122.357 120.300 -0.427 0.000 2.114 101 Y HA -0.325 4.226 4.550 0.001 0.000 0.282 101 Y C 2.814 178.406 175.900 -0.513 0.000 1.165 101 Y CA 2.499 60.247 58.100 -0.586 0.000 1.148 101 Y CB -0.328 37.428 38.460 -1.175 0.000 0.972 101 Y HN 0.089 nan 8.280 nan 0.000 0.504 102 K N -0.286 119.861 120.400 -0.422 0.000 2.063 102 K HA -0.235 4.086 4.320 0.001 0.000 0.208 102 K C 2.074 178.439 176.600 -0.392 0.000 1.048 102 K CA 1.766 57.825 56.287 -0.381 0.000 0.928 102 K CB -0.497 31.888 32.500 -0.192 0.000 0.713 102 K HN 0.409 nan 8.250 nan 0.000 0.442 103 L N 1.475 122.480 121.223 -0.362 0.000 2.056 103 L HA -0.082 4.259 4.340 0.001 0.000 0.207 103 L C 1.977 178.617 176.870 -0.383 0.000 1.078 103 L CA 1.400 56.042 54.840 -0.330 0.000 0.749 103 L CB -0.268 41.600 42.059 -0.317 0.000 0.901 103 L HN 0.247 nan 8.230 nan 0.000 0.433 104 I N -1.636 118.628 120.570 -0.509 0.000 2.118 104 I HA -0.338 3.833 4.170 0.001 0.000 0.241 104 I C 2.327 178.171 176.117 -0.455 0.000 1.070 104 I CA 1.502 62.459 61.300 -0.571 0.000 1.327 104 I CB -0.438 37.128 38.000 -0.723 0.000 1.034 104 I HN 0.060 nan 8.210 nan 0.000 0.405 105 V N 0.206 119.786 119.914 -0.556 0.000 2.343 105 V HA -0.310 3.811 4.120 0.001 0.000 0.247 105 V C 2.399 178.329 176.094 -0.273 0.000 1.051 105 V CA 1.842 63.880 62.300 -0.437 0.000 1.036 105 V CB -0.734 30.752 31.823 -0.562 0.000 0.654 105 V HN 0.478 nan 8.190 nan 0.000 0.451 106 Q N -0.591 119.050 119.800 -0.265 0.000 2.084 106 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 106 Q C 2.240 178.153 176.000 -0.144 0.000 0.978 106 Q CA 1.785 57.480 55.803 -0.180 0.000 0.844 106 Q CB -0.179 28.458 28.738 -0.169 0.000 0.898 106 Q HN 0.593 nan 8.270 nan 0.000 0.426 107 I N 0.344 120.816 120.570 -0.162 0.000 2.277 107 I HA -0.201 3.970 4.170 0.001 0.000 0.243 107 I C 1.817 177.888 176.117 -0.078 0.000 1.094 107 I CA 0.828 62.061 61.300 -0.112 0.000 1.393 107 I CB -0.038 37.892 38.000 -0.117 0.000 1.078 107 I HN 0.006 nan 8.210 nan 0.000 0.417 108 K N 0.683 121.027 120.400 -0.093 0.000 2.459 108 K HA 0.156 4.477 4.320 0.001 0.000 0.193 108 K C 1.454 178.032 176.600 -0.037 0.000 1.030 108 K CA 0.912 57.178 56.287 -0.035 0.000 1.026 108 K CB 0.242 32.739 32.500 -0.004 0.000 0.809 108 K HN 0.495 nan 8.250 nan 0.000 0.504 109 G N 0.876 109.634 108.800 -0.069 0.000 2.454 109 G HA2 -0.259 3.702 3.960 0.001 0.000 0.225 109 G HA3 -0.259 3.702 3.960 0.001 0.000 0.225 109 G C 0.197 175.062 174.900 -0.058 0.000 1.138 109 G CA 0.426 45.494 45.100 -0.053 0.000 0.667 109 G HN 0.423 nan 8.290 nan 0.000 0.512 110 S N -1.759 113.910 115.700 -0.051 0.000 2.563 110 S HA 0.496 4.967 4.470 0.001 0.000 0.279 110 S C 0.685 175.270 174.600 -0.025 0.000 1.155 110 S CA 0.766 58.943 58.200 -0.038 0.000 0.928 110 S CB 1.543 64.741 63.200 -0.004 0.000 1.107 110 S HN 1.574 nan 8.310 nan 0.000 0.462 111 V N 4.413 124.309 119.914 -0.029 0.000 2.688 111 V HA -0.084 4.037 4.120 0.001 0.000 0.256 111 V C 1.902 178.046 176.094 0.083 0.000 1.084 111 V CA 2.564 64.882 62.300 0.030 0.000 1.103 111 V CB -0.544 31.345 31.823 0.110 0.000 0.688 111 V HN 0.927 nan 8.190 nan 0.000 0.480 112 E N -0.677 119.564 120.200 0.068 0.000 2.338 112 E HA -0.151 4.200 4.350 0.001 0.000 0.197 112 E C 1.199 177.843 176.600 0.073 0.000 1.007 112 E CA 1.079 57.523 56.400 0.074 0.000 0.849 112 E CB -0.062 29.672 29.700 0.058 0.000 0.774 112 E HN 0.660 nan 8.360 nan 0.000 0.506 113 D N 0.308 120.750 120.400 0.071 0.000 2.349 113 D HA 0.057 4.698 4.640 0.001 0.000 0.214 113 D C 0.641 177.005 176.300 0.107 0.000 1.063 113 D CA 0.255 54.300 54.000 0.076 0.000 0.847 113 D CB 0.601 41.437 40.800 0.059 0.000 0.933 113 D HN 0.171 nan 8.370 nan 0.000 0.513 114 I N -2.285 118.365 120.570 0.133 0.000 2.894 114 I HA 0.514 4.685 4.170 0.001 0.000 0.302 114 I C -3.193 173.042 176.117 0.196 0.000 1.188 114 I CA -2.812 58.597 61.300 0.181 0.000 1.014 114 I CB 1.620 39.768 38.000 0.247 0.000 1.242 114 I HN -0.399 nan 8.210 nan 0.000 0.430 115 P HA 0.362 nan 4.420 nan 0.000 0.271 115 P C -0.840 176.601 177.300 0.234 0.000 1.233 115 P CA -0.012 63.199 63.100 0.184 0.000 0.764 115 P CB 0.844 32.645 31.700 0.169 0.000 0.825 116 V N 4.828 124.886 119.914 0.241 0.000 2.577 116 V HA 0.548 4.668 4.120 0.001 0.000 0.303 116 V C -0.283 175.961 176.094 0.249 0.000 1.042 116 V CA -0.506 61.974 62.300 0.299 0.000 0.872 116 V CB 1.768 33.801 31.823 0.350 0.000 0.998 116 V HN 0.481 nan 8.190 nan 0.000 0.423 117 M N 5.934 125.668 119.600 0.224 0.000 2.253 117 M HA 0.676 5.157 4.480 0.001 0.000 0.314 117 M C -1.567 174.869 176.300 0.227 0.000 1.019 117 M CA -0.572 54.828 55.300 0.167 0.000 0.932 117 M CB 1.610 34.230 32.600 0.035 0.000 1.606 117 M HN 0.595 nan 8.290 nan 0.000 0.430 118 L N 6.412 127.809 121.223 0.291 0.000 2.276 118 L HA 0.739 5.080 4.340 0.001 0.000 0.286 118 L C -1.517 175.528 176.870 0.292 0.000 1.061 118 L CA -0.119 54.955 54.840 0.390 0.000 0.807 118 L CB 1.164 43.500 42.059 0.463 0.000 1.177 118 L HN 0.616 nan 8.230 nan 0.000 0.429 119 V N 4.730 124.769 119.914 0.208 0.000 2.483 119 V HA 0.571 4.691 4.120 0.001 0.000 0.297 119 V C 0.485 176.382 176.094 -0.328 0.000 1.027 119 V CA -0.496 61.746 62.300 -0.097 0.000 0.855 119 V CB 1.536 33.281 31.823 -0.130 0.000 0.995 119 V HN 0.888 nan 8.190 nan 0.000 0.424 120 G N 3.074 111.544 108.800 -0.550 0.000 2.457 120 G HA2 0.372 4.333 3.960 0.001 0.000 0.316 120 G HA3 0.372 4.333 3.960 0.001 0.000 0.316 120 G C -0.302 174.289 174.900 -0.516 0.000 1.030 120 G CA -0.245 44.209 45.100 -1.076 0.000 1.073 120 G HN 0.621 nan 8.290 nan 0.000 0.430 121 N N 1.233 119.674 118.700 -0.432 0.000 2.447 121 N HA 0.300 5.041 4.740 0.001 0.000 0.271 121 N C 0.694 176.128 175.510 -0.127 0.000 1.226 121 N CA -0.556 52.379 53.050 -0.191 0.000 0.980 121 N CB 0.511 38.936 38.487 -0.104 0.000 1.206 121 N HN 0.475 nan 8.380 nan 0.000 0.558 122 K N -0.667 119.696 120.400 -0.061 0.000 3.192 122 K HA -0.179 4.141 4.320 0.001 0.000 0.278 122 K C 0.689 177.258 176.600 -0.052 0.000 1.164 122 K CA 0.776 57.041 56.287 -0.037 0.000 0.816 122 K CB -2.650 29.848 32.500 -0.003 0.000 1.256 122 K HN 0.684 nan 8.250 nan 0.000 0.497 123 C N -0.614 118.645 119.300 -0.068 0.000 2.511 123 C HA -0.008 4.453 4.460 0.001 0.000 0.277 123 C C 1.920 176.842 174.990 -0.114 0.000 1.451 123 C CA 0.510 59.483 59.018 -0.076 0.000 1.735 123 C CB -0.608 27.094 27.740 -0.063 0.000 1.704 123 C HN 0.568 nan 8.230 nan 0.000 0.571 124 D N 0.161 120.493 120.400 -0.113 0.000 2.317 124 D HA -0.072 4.569 4.640 0.001 0.000 0.211 124 D C 0.212 176.471 176.300 -0.070 0.000 0.966 124 D CA 0.626 54.558 54.000 -0.114 0.000 0.876 124 D CB -0.288 40.443 40.800 -0.116 0.000 0.927 124 D HN 0.547 nan 8.370 nan 0.000 0.519 125 E N 1.010 121.183 120.200 -0.045 0.000 2.313 125 E HA 0.099 4.450 4.350 0.001 0.000 0.276 125 E C 1.039 177.629 176.600 -0.016 0.000 1.031 125 E CA 0.057 56.446 56.400 -0.019 0.000 0.857 125 E CB 1.762 31.462 29.700 0.001 0.000 1.040 125 E HN 0.227 nan 8.360 nan 0.000 0.408 126 T N -0.509 114.038 114.554 -0.011 0.000 3.057 126 T HA -0.012 4.339 4.350 0.001 0.000 0.254 126 T C 0.762 175.464 174.700 0.003 0.000 1.094 126 T CA 0.200 62.295 62.100 -0.008 0.000 1.088 126 T CB 0.144 69.006 68.868 -0.011 0.000 0.934 126 T HN 0.256 nan 8.240 nan 0.000 0.497 127 Q N 1.776 121.582 119.800 0.010 0.000 3.006 127 Q HA 0.315 4.656 4.340 0.001 0.000 0.260 127 Q C -0.396 175.619 176.000 0.025 0.000 1.356 127 Q CA -0.239 55.573 55.803 0.016 0.000 1.070 127 Q CB 0.297 29.045 28.738 0.017 0.000 1.507 127 Q HN 0.395 nan 8.270 nan 0.000 0.568 128 R N 0.604 121.120 120.500 0.027 0.000 2.410 128 R HA 0.136 4.477 4.340 0.001 0.000 0.288 128 R C 0.461 176.787 176.300 0.043 0.000 1.051 128 R CA -0.046 56.080 56.100 0.043 0.000 1.021 128 R CB 0.878 31.204 30.300 0.045 0.000 1.032 128 R HN 0.483 nan 8.270 nan 0.000 0.481 129 E N 0.680 120.916 120.200 0.059 0.000 2.511 129 E HA 0.091 4.442 4.350 0.001 0.000 0.209 129 E C -0.451 176.175 176.600 0.044 0.000 0.986 129 E CA 0.129 56.556 56.400 0.045 0.000 0.974 129 E CB 1.152 30.879 29.700 0.046 0.000 1.030 129 E HN 0.186 nan 8.360 nan 0.000 0.490 130 V N 1.989 121.952 119.914 0.082 0.000 2.487 130 V HA 0.138 4.258 4.120 0.001 0.000 0.298 130 V C -0.288 175.855 176.094 0.081 0.000 1.028 130 V CA -1.067 61.277 62.300 0.072 0.000 0.860 130 V CB 1.976 33.886 31.823 0.145 0.000 0.991 130 V HN 0.068 nan 8.190 nan 0.000 0.427 131 D N 2.958 123.371 120.400 0.021 0.000 2.345 131 D HA 0.101 4.741 4.640 0.001 0.000 0.247 131 D C 1.111 177.423 176.300 0.019 0.000 1.108 131 D CA -0.023 53.987 54.000 0.016 0.000 0.894 131 D CB 2.123 42.912 40.800 -0.019 0.000 1.203 131 D HN 0.583 nan 8.370 nan 0.000 0.430 132 T N 3.935 118.524 114.554 0.059 0.000 2.665 132 T HA -0.158 4.193 4.350 0.001 0.000 0.268 132 T C 1.790 176.444 174.700 -0.078 0.000 1.035 132 T CA 0.927 63.081 62.100 0.089 0.000 1.151 132 T CB 0.091 69.052 68.868 0.155 0.000 0.862 132 T HN 0.374 nan 8.240 nan 0.000 0.438 133 R N 0.912 121.371 120.500 -0.068 0.000 2.115 133 R HA 0.007 4.348 4.340 0.001 0.000 0.230 133 R C 2.388 178.578 176.300 -0.184 0.000 1.111 133 R CA 0.979 57.011 56.100 -0.114 0.000 0.976 133 R CB -0.487 29.774 30.300 -0.066 0.000 0.870 133 R HN 0.648 nan 8.270 nan 0.000 0.445 134 E N 0.656 120.754 120.200 -0.170 0.000 2.072 134 E HA -0.124 4.227 4.350 0.001 0.000 0.191 134 E C 1.803 178.205 176.600 -0.330 0.000 0.985 134 E CA 1.174 57.450 56.400 -0.207 0.000 0.801 134 E CB 0.009 29.619 29.700 -0.150 0.000 0.750 134 E HN 0.249 nan 8.360 nan 0.000 0.452 135 A N 0.721 123.307 122.820 -0.390 0.000 1.930 135 A HA -0.195 4.126 4.320 0.001 0.000 0.217 135 A C 2.091 179.144 177.584 -0.886 0.000 1.175 135 A CA 1.442 53.113 52.037 -0.610 0.000 0.627 135 A CB -0.481 18.261 19.000 -0.431 0.000 0.815 135 A HN 0.339 nan 8.150 nan 0.000 0.443 136 Q N -0.571 118.700 119.800 -0.883 0.000 2.096 136 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 136 Q C 2.399 178.170 176.000 -0.383 0.000 0.982 136 Q CA 1.446 56.867 55.803 -0.636 0.000 0.850 136 Q CB -0.392 28.142 28.738 -0.339 0.000 0.901 136 Q HN 0.695 nan 8.270 nan 0.000 0.422 137 A N 0.214 122.835 122.820 -0.332 0.000 1.902 137 A HA -0.137 4.184 4.320 0.001 0.000 0.217 137 A C 2.318 179.706 177.584 -0.326 0.000 1.181 137 A CA 1.269 53.152 52.037 -0.257 0.000 0.623 137 A CB -0.660 18.216 19.000 -0.208 0.000 0.818 137 A HN 0.213 nan 8.150 nan 0.000 0.443 138 V N -0.039 119.591 119.914 -0.472 0.000 2.287 138 V HA -0.286 3.835 4.120 0.001 0.000 0.248 138 V C 3.066 178.726 176.094 -0.723 0.000 1.053 138 V CA 2.048 63.915 62.300 -0.722 0.000 1.027 138 V CB -1.294 29.957 31.823 -0.953 0.000 0.646 138 V HN 0.614 nan 8.190 nan 0.000 0.447 139 A N -1.021 121.498 122.820 -0.501 0.000 1.978 139 A HA -0.300 4.021 4.320 0.001 0.000 0.220 139 A C 2.171 179.709 177.584 -0.077 0.000 1.170 139 A CA 1.994 53.907 52.037 -0.206 0.000 0.636 139 A CB -0.483 18.491 19.000 -0.042 0.000 0.810 139 A HN 0.658 nan 8.150 nan 0.000 0.448 140 Q N -0.536 119.192 119.800 -0.120 0.000 2.061 140 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 140 Q C 1.999 177.997 176.000 -0.003 0.000 0.984 140 Q CA 1.765 57.541 55.803 -0.046 0.000 0.846 140 Q CB -0.217 28.480 28.738 -0.069 0.000 0.902 140 Q HN 0.763 nan 8.270 nan 0.000 0.421 141 E N -0.564 119.608 120.200 -0.047 0.000 2.150 141 E HA -0.159 4.192 4.350 0.001 0.000 0.193 141 E C 1.522 178.256 176.600 0.223 0.000 0.985 141 E CA 0.631 57.060 56.400 0.049 0.000 0.814 141 E CB -0.003 29.702 29.700 0.008 0.000 0.752 141 E HN 0.474 nan 8.360 nan 0.000 0.466 142 W N 0.852 122.068 121.300 -0.140 0.000 2.800 142 W HA 0.102 4.763 4.660 0.001 0.000 0.249 142 W C 0.402 176.952 176.519 0.051 0.000 1.294 142 W CA -0.004 57.231 57.345 -0.182 0.000 1.402 142 W CB -0.045 29.069 29.460 -0.577 0.000 1.126 142 W HN -0.032 nan 8.180 nan 0.000 0.652 143 K N -0.628 119.919 120.400 0.245 0.000 3.125 143 K HA -0.220 4.101 4.320 0.001 0.000 0.268 143 K C 0.078 176.807 176.600 0.215 0.000 1.078 143 K CA 0.785 57.186 56.287 0.189 0.000 0.775 143 K CB -2.222 30.381 32.500 0.171 0.000 1.253 143 K HN 0.232 nan 8.250 nan 0.000 0.486 144 C N -2.956 116.483 119.300 0.233 0.000 2.913 144 C HA 0.884 5.345 4.460 0.001 0.000 0.322 144 C C 0.764 175.874 174.990 0.201 0.000 1.292 144 C CA -0.526 58.640 59.018 0.247 0.000 1.649 144 C CB 1.625 29.577 27.740 0.353 0.000 2.139 144 C HN 0.443 nan 8.230 nan 0.000 0.475 145 A N 0.759 123.693 122.820 0.190 0.000 2.304 145 A HA 0.753 5.074 4.320 0.001 0.000 0.271 145 A C -0.946 176.777 177.584 0.232 0.000 1.091 145 A CA -0.153 51.982 52.037 0.165 0.000 0.812 145 A CB 0.266 19.328 19.000 0.102 0.000 1.056 145 A HN 1.445 nan 8.150 nan 0.000 0.489 146 F N 1.050 121.027 119.950 0.045 0.000 2.578 146 F HA 0.735 5.263 4.527 0.001 0.000 0.311 146 F C -0.674 175.140 175.800 0.023 0.000 1.094 146 F CA -0.943 57.084 58.000 0.045 0.000 0.923 146 F CB 1.890 40.912 39.000 0.036 0.000 1.230 146 F HN 0.721 nan 8.300 nan 0.000 0.450 147 M N 4.348 123.295 119.600 -1.088 0.000 2.520 147 M HA 0.408 4.889 4.480 0.001 0.000 0.280 147 M C -2.028 173.664 176.300 -1.013 0.000 1.232 147 M CA -0.341 54.429 55.300 -0.882 0.000 0.892 147 M CB 2.471 34.824 32.600 -0.412 0.000 1.728 147 M HN 0.703 nan 8.290 nan 0.000 0.475 148 E N 1.814 121.665 120.200 -0.582 0.000 2.204 148 E HA 0.596 4.947 4.350 0.001 0.000 0.276 148 E C -0.945 175.602 176.600 -0.089 0.000 0.974 148 E CA -0.535 55.696 56.400 -0.281 0.000 0.815 148 E CB 2.219 31.877 29.700 -0.070 0.000 1.119 148 E HN 0.707 nan 8.360 nan 0.000 0.393 149 T N -1.433 113.082 114.554 -0.065 0.000 2.896 149 T HA 0.491 4.842 4.350 0.001 0.000 0.297 149 T C -0.560 174.171 174.700 0.052 0.000 1.108 149 T CA -0.925 61.193 62.100 0.031 0.000 1.004 149 T CB 1.789 70.619 68.868 -0.063 0.000 1.159 149 T HN 0.222 nan 8.240 nan 0.000 0.499 150 S N 0.119 115.881 115.700 0.103 0.000 2.774 150 S HA 0.591 5.062 4.470 0.001 0.000 0.297 150 S C 1.274 175.849 174.600 -0.041 0.000 1.143 150 S CA -0.174 58.020 58.200 -0.009 0.000 1.090 150 S CB 0.483 63.647 63.200 -0.059 0.000 1.019 150 S HN 1.124 nan 8.310 nan 0.000 0.482 151 A N 5.126 127.915 122.820 -0.052 0.000 1.940 151 A HA -0.094 4.227 4.320 0.001 0.000 0.219 151 A C 2.013 179.356 177.584 -0.401 0.000 1.176 151 A CA 1.868 53.876 52.037 -0.048 0.000 0.631 151 A CB -0.517 18.572 19.000 0.149 0.000 0.814 151 A HN 0.822 nan 8.150 nan 0.000 0.446 152 K N -1.446 118.483 120.400 -0.785 0.000 2.057 152 K HA -0.074 4.247 4.320 0.001 0.000 0.207 152 K C 1.312 177.551 176.600 -0.601 0.000 1.049 152 K CA 1.546 56.997 56.287 -1.394 0.000 0.931 152 K CB -0.116 31.825 32.500 -0.933 0.000 0.714 152 K HN 0.346 nan 8.250 nan 0.000 0.440 153 M N 0.900 120.318 119.600 -0.303 0.000 2.431 153 M HA 0.038 4.519 4.480 0.001 0.000 0.237 153 M C 0.102 176.378 176.300 -0.040 0.000 1.130 153 M CA 0.138 55.354 55.300 -0.139 0.000 1.002 153 M CB -0.647 31.892 32.600 -0.103 0.000 1.524 153 M HN 0.156 nan 8.290 nan 0.000 0.482 154 N N 1.359 120.031 118.700 -0.046 0.000 2.725 154 N HA -0.272 4.469 4.740 0.001 0.000 0.251 154 N C -1.273 174.285 175.510 0.080 0.000 1.031 154 N CA 0.378 53.441 53.050 0.022 0.000 0.720 154 N CB -1.405 37.093 38.487 0.020 0.000 0.930 154 N HN 0.475 nan 8.380 nan 0.000 0.543 155 Y N 1.163 121.431 120.300 -0.053 0.000 2.331 155 Y HA 0.447 4.998 4.550 0.001 0.000 0.338 155 Y C 0.872 176.745 175.900 -0.045 0.000 0.976 155 Y CA -0.633 57.439 58.100 -0.047 0.000 1.137 155 Y CB 0.665 39.087 38.460 -0.063 0.000 1.172 155 Y HN 0.269 nan 8.280 nan 0.000 0.478 156 N N 2.844 121.229 118.700 -0.524 0.000 2.741 156 N HA -0.225 4.516 4.740 0.001 0.000 0.251 156 N C 0.562 175.980 175.510 -0.154 0.000 1.112 156 N CA 1.207 54.015 53.050 -0.404 0.000 0.750 156 N CB -1.216 36.973 38.487 -0.497 0.000 1.119 156 N HN 0.504 nan 8.380 nan 0.000 0.561 157 V N -0.010 119.883 119.914 -0.034 0.000 2.331 157 V HA -0.154 3.966 4.120 0.001 0.000 0.242 157 V C 2.689 178.907 176.094 0.206 0.000 1.034 157 V CA 2.693 65.052 62.300 0.097 0.000 1.027 157 V CB -0.532 31.390 31.823 0.164 0.000 0.667 157 V HN 0.577 nan 8.190 nan 0.000 0.457 158 K N 0.197 120.730 120.400 0.221 0.000 2.063 158 K HA -0.284 4.037 4.320 0.001 0.000 0.208 158 K C 1.877 178.567 176.600 0.149 0.000 1.048 158 K CA 2.133 58.594 56.287 0.290 0.000 0.928 158 K CB -0.824 31.786 32.500 0.184 0.000 0.713 158 K HN 0.606 nan 8.250 nan 0.000 0.442 159 E N 0.093 120.306 120.200 0.022 0.000 2.110 159 E HA -0.085 4.266 4.350 0.001 0.000 0.193 159 E C 1.955 178.502 176.600 -0.088 0.000 0.988 159 E CA 1.042 57.414 56.400 -0.047 0.000 0.804 159 E CB -0.293 29.334 29.700 -0.123 0.000 0.745 159 E HN 0.437 nan 8.360 nan 0.000 0.458 160 L N -0.159 120.976 121.223 -0.147 0.000 1.990 160 L HA -0.176 4.165 4.340 0.001 0.000 0.213 160 L C 1.822 178.467 176.870 -0.374 0.000 1.072 160 L CA 1.854 56.512 54.840 -0.304 0.000 0.755 160 L CB -0.640 41.154 42.059 -0.442 0.000 0.889 160 L HN 0.085 nan 8.230 nan 0.000 0.432 161 F N -0.399 119.383 119.950 -0.281 0.000 2.206 161 F HA -0.102 4.426 4.527 0.002 0.000 0.298 161 F C 2.587 178.295 175.800 -0.153 0.000 1.090 161 F CA 1.295 59.092 58.000 -0.339 0.000 1.323 161 F CB -0.606 37.874 39.000 -0.866 0.000 1.028 161 F HN 0.183 nan 8.300 nan 0.000 0.492 162 Q N 0.131 119.974 119.800 0.071 0.000 2.061 162 Q HA -0.280 4.061 4.340 0.001 0.000 0.204 162 Q C 2.157 178.158 176.000 0.002 0.000 0.984 162 Q CA 2.036 57.868 55.803 0.050 0.000 0.846 162 Q CB -0.393 28.372 28.738 0.044 0.000 0.902 162 Q HN 0.507 nan 8.270 nan 0.000 0.421 163 E N 0.586 120.767 120.200 -0.033 0.000 2.077 163 E HA -0.214 4.137 4.350 0.001 0.000 0.193 163 E C 1.951 178.533 176.600 -0.029 0.000 0.989 163 E CA 0.650 57.027 56.400 -0.038 0.000 0.800 163 E CB -0.057 29.607 29.700 -0.060 0.000 0.746 163 E HN 0.188 nan 8.360 nan 0.000 0.452 164 L N 0.770 121.962 121.223 -0.052 0.000 2.012 164 L HA -0.182 4.159 4.340 0.001 0.000 0.210 164 L C 2.177 179.062 176.870 0.025 0.000 1.073 164 L CA 1.661 56.491 54.840 -0.018 0.000 0.748 164 L CB -0.395 41.626 42.059 -0.065 0.000 0.891 164 L HN 0.280 nan 8.230 nan 0.000 0.431 165 L N -1.109 120.120 121.223 0.011 0.000 2.083 165 L HA -0.193 4.148 4.340 0.001 0.000 0.209 165 L C 2.482 179.312 176.870 -0.066 0.000 1.083 165 L CA 1.666 56.478 54.840 -0.046 0.000 0.752 165 L CB -1.185 40.851 42.059 -0.038 0.000 0.899 165 L HN 0.516 nan 8.230 nan 0.000 0.433 166 T N -2.423 112.113 114.554 -0.029 0.000 2.951 166 T HA -0.088 4.263 4.350 0.001 0.000 0.268 166 T C 1.776 176.470 174.700 -0.010 0.000 1.073 166 T CA 0.663 62.748 62.100 -0.024 0.000 1.134 166 T CB -0.353 68.508 68.868 -0.011 0.000 0.884 166 T HN 0.246 nan 8.240 nan 0.000 0.479 167 L N 0.369 121.597 121.223 0.009 0.000 2.291 167 L HA 0.176 4.517 4.340 0.001 0.000 0.214 167 L C 1.338 178.232 176.870 0.040 0.000 1.120 167 L CA 0.435 55.296 54.840 0.035 0.000 0.799 167 L CB -0.473 41.622 42.059 0.061 0.000 0.925 167 L HN 0.273 nan 8.230 nan 0.000 0.446 168 E N 0.502 120.712 120.200 0.016 0.000 2.299 168 E HA -0.034 4.317 4.350 0.001 0.000 0.272 168 E C 1.030 177.618 176.600 -0.021 0.000 1.043 168 E CA 0.263 56.667 56.400 0.006 0.000 0.895 168 E CB 0.844 30.486 29.700 -0.097 0.000 1.011 168 E HN 0.179 nan 8.360 nan 0.000 0.432 169 T N 1.377 115.935 114.554 0.008 0.000 3.044 169 T HA 0.157 4.508 4.350 0.001 0.000 0.250 169 T C 1.257 175.953 174.700 -0.008 0.000 1.081 169 T CA 0.015 62.115 62.100 0.000 0.000 1.040 169 T CB 0.097 68.975 68.868 0.017 0.000 0.962 169 T HN 0.384 nan 8.240 nan 0.000 0.506 170 R N 0.425 120.921 120.500 -0.006 0.000 2.276 170 R HA 0.329 4.670 4.340 0.001 0.000 0.196 170 R C 0.408 176.686 176.300 -0.036 0.000 0.961 170 R CA 0.278 56.372 56.100 -0.009 0.000 1.024 170 R CB 0.282 30.589 30.300 0.011 0.000 0.940 170 R HN 0.300 nan 8.270 nan 0.000 0.480 171 R N -0.029 120.426 120.500 -0.075 0.000 2.744 171 R HA 0.239 4.579 4.340 0.001 0.000 0.279 171 R C -1.190 175.042 176.300 -0.114 0.000 0.977 171 R CA -0.957 55.078 56.100 -0.108 0.000 0.906 171 R CB 1.418 31.610 30.300 -0.181 0.000 1.197 171 R HN -0.169 nan 8.270 nan 0.000 0.463 172 N N 2.411 121.057 118.700 -0.090 0.000 2.485 172 N HA 0.320 5.061 4.740 0.001 0.000 0.243 172 N C -1.232 174.225 175.510 -0.088 0.000 0.987 172 N CA -0.055 52.948 53.050 -0.078 0.000 0.940 172 N CB 0.755 39.213 38.487 -0.048 0.000 1.122 172 N HN 0.461 nan 8.380 nan 0.000 0.509 173 M N 1.522 121.057 119.600 -0.107 0.000 2.464 173 M HA 0.464 4.945 4.480 0.001 0.000 0.308 173 M C -0.756 175.509 176.300 -0.058 0.000 1.127 173 M CA -0.668 54.568 55.300 -0.106 0.000 0.913 173 M CB 2.123 34.605 32.600 -0.196 0.000 1.689 173 M HN 0.612 nan 8.290 nan 0.000 0.445 174 S N 1.530 117.213 115.700 -0.027 0.000 2.596 174 S HA 0.721 5.192 4.470 0.001 0.000 0.270 174 S C -1.104 173.513 174.600 0.028 0.000 1.155 174 S CA -1.073 57.130 58.200 0.004 0.000 0.827 174 S CB 1.209 64.409 63.200 0.001 0.000 1.130 174 S HN 0.435 nan 8.310 nan 0.000 0.467 175 L N 0.000 121.257 121.223 0.057 0.000 2.949 175 L HA 0.000 4.341 4.340 0.001 0.000 0.249 175 L CA 0.000 54.886 54.840 0.077 0.000 0.813 175 L CB 0.000 42.138 42.059 0.132 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502