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 3lnd_1_A DATA FIRST_RESID 5 DATA SEQUENCE NQFFLLEEYT GSDYQYVGKL HSDQDRGDGS LKYILSGDGA GDLFIINENT DATA SEQUENCE GDIQATKRLD REEKPVYILX XXXVNRRTGR PVEPESEFII KIHDINDNEP DATA SEQUENCE IFTKDVYTAT VPEMADVGTF VVQVTATDAD DPTYGNSAKV VYSILQGQPY DATA SEQUENCE FSVESETGII KTALLNMDRX XREQYQVVIQ AKDMGGQMGG LSGTTTVNIT DATA SEQUENCE LTD 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.105 175.510 -0.676 0.000 1.280 5 N CA 0.000 52.740 53.050 -0.516 0.000 0.885 5 N CB 0.000 37.989 38.487 -0.830 0.000 1.341 6 Q N 0.028 119.395 119.800 -0.722 0.000 2.321 6 Q HA 0.753 5.091 4.340 -0.005 0.000 0.270 6 Q C -1.476 174.216 176.000 -0.513 0.000 1.032 6 Q CA -0.754 54.767 55.803 -0.470 0.000 0.784 6 Q CB 0.855 29.520 28.738 -0.121 0.000 1.264 6 Q HN 0.894 nan 8.270 nan 0.000 0.448 7 F N 3.452 123.347 119.950 -0.092 0.000 2.366 7 F HA 0.484 5.008 4.527 -0.005 0.000 0.357 7 F C 0.281 176.033 175.800 -0.080 0.000 1.107 7 F CA -1.144 56.742 58.000 -0.189 0.000 1.208 7 F CB 0.359 39.158 39.000 -0.334 0.000 1.464 7 F HN 0.748 nan 8.300 nan 0.000 0.501 8 F N 1.453 121.435 119.950 0.054 0.000 2.362 8 F HA 0.773 5.297 4.527 -0.005 0.000 0.311 8 F C -0.972 174.848 175.800 0.032 0.000 1.161 8 F CA -1.115 56.909 58.000 0.040 0.000 1.085 8 F CB 0.943 39.929 39.000 -0.024 0.000 1.311 8 F HN 0.118 nan 8.300 nan 0.000 0.524 9 L N 3.145 124.403 121.223 0.059 0.000 2.751 9 L HA 0.319 4.656 4.340 -0.005 0.000 0.261 9 L C -1.407 175.556 176.870 0.155 0.000 0.927 9 L CA -0.482 54.332 54.840 -0.043 0.000 0.968 9 L CB 1.759 43.794 42.059 -0.039 0.000 1.432 9 L HN 0.801 nan 8.230 nan 0.000 0.439 10 L N 4.180 125.500 121.223 0.161 0.000 2.499 10 L HA 0.063 4.400 4.340 -0.005 0.000 0.273 10 L C 0.926 177.898 176.870 0.170 0.000 1.195 10 L CA 0.207 55.173 54.840 0.210 0.000 0.882 10 L CB 0.813 42.990 42.059 0.198 0.000 1.133 10 L HN 0.653 nan 8.230 nan 0.000 0.483 11 E N 2.882 123.182 120.200 0.168 0.000 2.391 11 E HA 0.022 4.369 4.350 -0.005 0.000 0.255 11 E C -0.279 176.402 176.600 0.135 0.000 1.187 11 E CA -0.747 55.735 56.400 0.137 0.000 0.941 11 E CB 0.356 30.121 29.700 0.108 0.000 1.010 11 E HN 0.453 nan 8.360 nan 0.000 0.458 12 E N -0.483 119.786 120.200 0.115 0.000 2.183 12 E HA -0.275 4.072 4.350 -0.005 0.000 0.196 12 E C -1.494 175.176 176.600 0.117 0.000 1.364 12 E CA 0.635 57.091 56.400 0.094 0.000 0.700 12 E CB -1.662 28.075 29.700 0.061 0.000 1.106 12 E HN 0.467 nan 8.360 nan 0.000 0.347 13 Y N -0.005 120.309 120.300 0.022 0.000 2.402 13 Y HA 0.211 4.758 4.550 -0.005 0.000 0.333 13 Y C 1.592 177.493 175.900 0.001 0.000 1.076 13 Y CA 0.569 58.678 58.100 0.015 0.000 1.299 13 Y CB 0.788 39.253 38.460 0.009 0.000 1.197 13 Y HN 0.199 nan 8.280 nan 0.000 0.517 14 T N 1.479 115.685 114.554 -0.581 0.000 3.060 14 T HA 0.343 4.690 4.350 -0.005 0.000 0.249 14 T C 0.899 175.227 174.700 -0.620 0.000 1.079 14 T CA 0.215 62.045 62.100 -0.450 0.000 1.013 14 T CB -0.331 68.395 68.868 -0.237 0.000 0.975 14 T HN 0.728 nan 8.240 nan 0.000 0.518 15 G N 1.119 109.145 108.800 -1.290 0.000 2.535 15 G HA2 0.429 4.386 3.960 -0.005 0.000 0.282 15 G HA3 0.429 4.386 3.960 -0.005 0.000 0.282 15 G C 0.739 175.441 174.900 -0.329 0.000 1.350 15 G CA -0.027 44.626 45.100 -0.745 0.000 1.039 15 G HN 0.397 nan 8.290 nan 0.000 0.509 16 S N -1.682 113.989 115.700 -0.047 0.000 2.559 16 S HA 0.165 4.632 4.470 -0.005 0.000 0.226 16 S C 0.147 174.741 174.600 -0.010 0.000 1.000 16 S CA 0.305 58.495 58.200 -0.017 0.000 0.948 16 S CB 0.050 63.220 63.200 -0.049 0.000 0.870 16 S HN 0.721 nan 8.310 nan 0.000 0.497 17 D N 0.123 120.583 120.400 0.100 0.000 2.384 17 D HA 0.410 5.047 4.640 -0.005 0.000 0.250 17 D C -0.527 175.733 176.300 -0.067 0.000 1.029 17 D CA -0.976 53.001 54.000 -0.039 0.000 0.990 17 D CB 0.116 40.956 40.800 0.067 0.000 1.175 17 D HN 0.181 nan 8.370 nan 0.000 0.532 18 Y N -0.618 119.674 120.300 -0.013 0.000 2.607 18 Y HA 0.154 4.702 4.550 -0.004 0.000 0.348 18 Y C 0.636 176.412 175.900 -0.207 0.000 1.261 18 Y CA 0.110 58.155 58.100 -0.091 0.000 1.480 18 Y CB 0.199 38.624 38.460 -0.058 0.000 1.358 18 Y HN 0.233 nan 8.280 nan 0.000 0.630 19 Q N 1.467 121.202 119.800 -0.109 0.000 2.347 19 Q HA 0.215 4.552 4.340 -0.005 0.000 0.262 19 Q C -1.415 174.532 176.000 -0.089 0.000 0.980 19 Q CA -0.730 54.927 55.803 -0.242 0.000 0.867 19 Q CB 1.078 29.585 28.738 -0.385 0.000 1.242 19 Q HN 0.657 nan 8.270 nan 0.000 0.453 20 Y N 3.105 123.301 120.300 -0.174 0.000 2.569 20 Y HA -0.043 4.504 4.550 -0.004 0.000 0.332 20 Y C 0.516 176.281 175.900 -0.225 0.000 1.120 20 Y CA 0.154 58.153 58.100 -0.169 0.000 1.416 20 Y CB 0.492 38.869 38.460 -0.137 0.000 1.210 20 Y HN 0.532 nan 8.280 nan 0.000 0.528 21 V N 5.212 124.677 119.914 -0.747 0.000 2.492 21 V HA 0.342 4.460 4.120 -0.005 0.000 0.241 21 V C 1.068 176.571 176.094 -0.985 0.000 1.041 21 V CA 1.061 62.917 62.300 -0.740 0.000 1.057 21 V CB -0.520 30.944 31.823 -0.599 0.000 0.711 21 V HN 1.085 nan 8.190 nan 0.000 0.468 22 G N 0.493 108.434 108.800 -1.431 0.000 2.353 22 G HA2 0.244 4.201 3.960 -0.005 0.000 0.308 22 G HA3 0.244 4.201 3.960 -0.005 0.000 0.308 22 G C -1.257 173.171 174.900 -0.786 0.000 1.418 22 G CA -0.453 44.061 45.100 -0.977 0.000 0.966 22 G HN 0.447 nan 8.290 nan 0.000 0.638 23 K N -0.216 120.037 120.400 -0.245 0.000 2.207 23 K HA 0.766 5.083 4.320 -0.005 0.000 0.255 23 K C -0.573 175.987 176.600 -0.066 0.000 0.941 23 K CA -1.031 55.146 56.287 -0.183 0.000 0.825 23 K CB 2.162 34.655 32.500 -0.012 0.000 1.119 23 K HN 0.378 nan 8.250 nan 0.000 0.430 24 L N 3.782 124.877 121.223 -0.213 0.000 2.334 24 L HA 0.205 4.543 4.340 -0.005 0.000 0.286 24 L C -0.404 176.324 176.870 -0.237 0.000 1.108 24 L CA -0.532 54.236 54.840 -0.119 0.000 0.875 24 L CB -0.290 41.682 42.059 -0.146 0.000 1.246 24 L HN 0.680 nan 8.230 nan 0.000 0.439 25 H N 2.057 121.084 119.070 -0.072 0.000 2.661 25 H HA 0.252 4.805 4.556 -0.005 0.000 0.290 25 H C 0.066 175.463 175.328 0.116 0.000 1.082 25 H CA -0.079 55.968 56.048 -0.002 0.000 1.234 25 H CB 1.127 30.899 29.762 0.016 0.000 1.387 25 H HN 0.546 nan 8.280 nan 0.000 0.476 26 S N 2.339 118.075 115.700 0.061 0.000 2.564 26 S HA -0.048 4.419 4.470 -0.005 0.000 0.278 26 S C 1.300 175.939 174.600 0.063 0.000 1.333 26 S CA -0.268 58.003 58.200 0.119 0.000 1.048 26 S CB 0.493 63.792 63.200 0.165 0.000 0.900 26 S HN 0.895 nan 8.310 nan 0.000 0.505 27 D N 2.878 123.337 120.400 0.098 0.000 2.348 27 D HA -0.120 4.517 4.640 -0.005 0.000 0.216 27 D C 1.319 177.650 176.300 0.051 0.000 0.970 27 D CA 0.543 54.596 54.000 0.090 0.000 0.889 27 D CB -0.043 40.807 40.800 0.083 0.000 0.912 27 D HN 0.578 nan 8.370 nan 0.000 0.524 28 Q N 0.843 120.662 119.800 0.032 0.000 2.389 28 Q HA -0.030 4.307 4.340 -0.005 0.000 0.204 28 Q C 0.167 176.158 176.000 -0.015 0.000 0.944 28 Q CA 0.107 55.915 55.803 0.007 0.000 0.908 28 Q CB -0.121 28.616 28.738 -0.002 0.000 1.002 28 Q HN 0.108 nan 8.270 nan 0.000 0.493 29 D N 0.140 120.522 120.400 -0.030 0.000 2.487 29 D HA -0.076 4.562 4.640 -0.005 0.000 0.243 29 D C 0.555 176.843 176.300 -0.019 0.000 1.154 29 D CA 0.287 54.251 54.000 -0.060 0.000 0.876 29 D CB 0.677 41.388 40.800 -0.148 0.000 1.161 29 D HN 0.219 nan 8.370 nan 0.000 0.478 30 R N 2.344 122.834 120.500 -0.018 0.000 2.073 30 R HA -0.026 4.311 4.340 -0.005 0.000 0.229 30 R C 1.384 177.699 176.300 0.025 0.000 1.120 30 R CA 1.370 57.471 56.100 0.003 0.000 0.967 30 R CB 0.128 30.423 30.300 -0.008 0.000 0.862 30 R HN 0.723 nan 8.270 nan 0.000 0.436 31 G N -0.309 108.509 108.800 0.029 0.000 3.288 31 G HA2 -0.197 3.761 3.960 -0.005 0.000 0.195 31 G HA3 -0.197 3.761 3.960 -0.005 0.000 0.195 31 G C -0.436 174.491 174.900 0.045 0.000 1.093 31 G CA 0.078 45.211 45.100 0.054 0.000 0.852 31 G HN 0.458 nan 8.290 nan 0.000 0.453 32 D N 0.533 120.948 120.400 0.025 0.000 2.453 32 D HA 0.490 5.128 4.640 -0.005 0.000 0.282 32 D C 1.583 177.891 176.300 0.013 0.000 1.222 32 D CA 0.266 54.278 54.000 0.019 0.000 1.079 32 D CB -0.342 40.464 40.800 0.010 0.000 1.128 32 D HN 0.504 nan 8.370 nan 0.000 0.568 33 G N -0.991 107.812 108.800 0.006 0.000 3.295 33 G HA2 0.016 3.973 3.960 -0.005 0.000 0.231 33 G HA3 0.016 3.973 3.960 -0.005 0.000 0.231 33 G C 0.781 175.667 174.900 -0.022 0.000 1.277 33 G CA -0.195 44.903 45.100 -0.002 0.000 1.013 33 G HN 0.232 nan 8.290 nan 0.000 0.509 34 S N -0.407 115.275 115.700 -0.030 0.000 2.402 34 S HA 0.119 4.587 4.470 -0.005 0.000 0.229 34 S C 0.995 175.548 174.600 -0.079 0.000 1.021 34 S CA 0.442 58.615 58.200 -0.045 0.000 0.974 34 S CB 0.036 63.212 63.200 -0.040 0.000 0.800 34 S HN 0.332 nan 8.310 nan 0.000 0.484 35 L N 0.709 121.864 121.223 -0.114 0.000 2.279 35 L HA 0.573 4.910 4.340 -0.005 0.000 0.262 35 L C -0.629 176.112 176.870 -0.214 0.000 1.019 35 L CA -0.993 53.723 54.840 -0.207 0.000 0.823 35 L CB 1.856 43.711 42.059 -0.341 0.000 1.358 35 L HN 0.064 nan 8.230 nan 0.000 0.432 36 K N -0.021 120.206 120.400 -0.288 0.000 2.525 36 K HA 0.498 4.815 4.320 -0.005 0.000 0.254 36 K C -1.949 174.490 176.600 -0.268 0.000 0.934 36 K CA -0.851 55.317 56.287 -0.199 0.000 0.802 36 K CB 1.516 33.975 32.500 -0.069 0.000 1.295 36 K HN 0.210 nan 8.250 nan 0.000 0.433 37 Y N 2.427 122.715 120.300 -0.020 0.000 2.310 37 Y HA 0.442 4.989 4.550 -0.005 0.000 0.326 37 Y C 0.460 176.351 175.900 -0.016 0.000 1.151 37 Y CA -0.816 57.273 58.100 -0.017 0.000 1.195 37 Y CB 1.193 39.641 38.460 -0.019 0.000 1.210 37 Y HN 0.545 nan 8.280 nan 0.000 0.483 38 I N 2.412 123.062 120.570 0.133 0.000 2.530 38 I HA 0.508 4.675 4.170 -0.005 0.000 0.297 38 I C -0.722 175.434 176.117 0.066 0.000 1.011 38 I CA -1.422 59.919 61.300 0.069 0.000 1.107 38 I CB 1.562 39.582 38.000 0.033 0.000 1.285 38 I HN 0.303 nan 8.210 nan 0.000 0.436 39 L N 2.838 124.087 121.223 0.043 0.000 2.452 39 L HA 0.592 4.930 4.340 -0.005 0.000 0.267 39 L C -0.275 176.618 176.870 0.038 0.000 1.188 39 L CA 0.100 54.961 54.840 0.035 0.000 0.821 39 L CB 0.545 42.623 42.059 0.031 0.000 1.102 39 L HN 0.892 nan 8.230 nan 0.000 0.470 40 S N 0.464 116.187 115.700 0.039 0.000 2.423 40 S HA 0.785 5.252 4.470 -0.005 0.000 0.213 40 S C 0.106 174.736 174.600 0.051 0.000 1.131 40 S CA -0.087 58.138 58.200 0.042 0.000 1.155 40 S CB 0.974 64.200 63.200 0.043 0.000 1.202 40 S HN 1.544 nan 8.310 nan 0.000 0.441 41 G N 1.643 110.482 108.800 0.065 0.000 2.350 41 G HA2 0.313 4.270 3.960 -0.005 0.000 0.282 41 G HA3 0.313 4.270 3.960 -0.005 0.000 0.282 41 G C -2.530 172.439 174.900 0.116 0.000 1.314 41 G CA -0.931 44.223 45.100 0.090 0.000 0.915 41 G HN 0.369 nan 8.290 nan 0.000 0.499 42 D N 0.729 121.224 120.400 0.158 0.000 2.313 42 D HA 0.520 5.157 4.640 -0.005 0.000 0.239 42 D C 1.175 177.612 176.300 0.228 0.000 1.142 42 D CA 1.326 55.427 54.000 0.168 0.000 0.847 42 D CB 0.900 41.798 40.800 0.163 0.000 1.082 42 D HN 1.825 nan 8.370 nan 0.000 0.480 43 G N 1.837 110.725 108.800 0.146 0.000 2.195 43 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.246 43 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.246 43 G C 0.599 175.566 174.900 0.112 0.000 0.984 43 G CA -0.005 45.145 45.100 0.083 0.000 0.633 43 G HN 0.782 nan 8.290 nan 0.000 0.525 44 A N 0.405 123.329 122.820 0.174 0.000 2.981 44 A HA 0.688 5.005 4.320 -0.005 0.000 0.280 44 A C 1.536 179.167 177.584 0.079 0.000 1.743 44 A CA 1.349 53.480 52.037 0.157 0.000 1.430 44 A CB -0.782 18.289 19.000 0.118 0.000 1.085 44 A HN 2.122 nan 8.150 nan 0.000 0.597 45 G N 1.024 109.857 108.800 0.054 0.000 3.827 45 G HA2 -0.075 3.883 3.960 -0.005 0.000 0.218 45 G HA3 -0.075 3.883 3.960 -0.005 0.000 0.218 45 G C 0.340 175.245 174.900 0.008 0.000 0.892 45 G CA 0.713 45.829 45.100 0.025 0.000 0.857 45 G HN 0.687 nan 8.290 nan 0.000 0.508 46 D N -0.775 119.620 120.400 -0.008 0.000 2.680 46 D HA 0.293 4.930 4.640 -0.005 0.000 0.295 46 D C 2.017 178.266 176.300 -0.084 0.000 1.097 46 D CA -0.093 53.889 54.000 -0.029 0.000 0.952 46 D CB -0.078 40.709 40.800 -0.023 0.000 1.491 46 D HN 0.131 nan 8.370 nan 0.000 0.486 47 L N -0.103 121.018 121.223 -0.170 0.000 2.022 47 L HA 0.301 4.638 4.340 -0.005 0.000 0.204 47 L C -0.058 176.491 176.870 -0.534 0.000 1.076 47 L CA 1.232 55.830 54.840 -0.404 0.000 0.749 47 L CB -0.434 41.274 42.059 -0.585 0.000 0.903 47 L HN -0.002 nan 8.230 nan 0.000 0.439 48 F N 0.015 119.879 119.950 -0.143 0.000 2.399 48 F HA 0.435 4.959 4.527 -0.005 0.000 0.334 48 F C 0.337 176.070 175.800 -0.111 0.000 1.097 48 F CA -0.440 57.468 58.000 -0.154 0.000 1.076 48 F CB 1.213 40.096 39.000 -0.194 0.000 1.162 48 F HN -0.147 nan 8.300 nan 0.000 0.495 49 I N 3.767 124.373 120.570 0.060 0.000 2.582 49 I HA 0.421 4.588 4.170 -0.005 0.000 0.292 49 I C -1.159 174.924 176.117 -0.056 0.000 1.066 49 I CA -0.744 60.547 61.300 -0.014 0.000 1.053 49 I CB 2.435 40.404 38.000 -0.052 0.000 1.241 49 I HN 0.557 nan 8.210 nan 0.000 0.421 50 I N 6.169 126.708 120.570 -0.052 0.000 2.441 50 I HA 0.353 4.520 4.170 -0.005 0.000 0.295 50 I C -0.346 175.741 176.117 -0.050 0.000 0.994 50 I CA -0.522 60.738 61.300 -0.066 0.000 1.144 50 I CB 1.338 39.312 38.000 -0.043 0.000 1.314 50 I HN 0.505 nan 8.210 nan 0.000 0.445 51 N N 6.324 124.990 118.700 -0.057 0.000 2.415 51 N HA 0.053 4.790 4.740 -0.005 0.000 0.250 51 N C 0.735 176.261 175.510 0.028 0.000 1.127 51 N CA 0.330 53.362 53.050 -0.029 0.000 0.945 51 N CB 0.670 39.136 38.487 -0.036 0.000 1.196 51 N HN 0.665 nan 8.380 nan 0.000 0.499 52 E N 2.264 122.489 120.200 0.041 0.000 2.130 52 E HA -0.221 4.126 4.350 -0.005 0.000 0.196 52 E C 0.741 177.430 176.600 0.148 0.000 0.998 52 E CA 1.094 57.545 56.400 0.086 0.000 0.806 52 E CB 0.183 29.907 29.700 0.040 0.000 0.738 52 E HN 0.628 nan 8.360 nan 0.000 0.459 53 N N -0.179 118.588 118.700 0.110 0.000 2.300 53 N HA -0.080 4.658 4.740 -0.005 0.000 0.179 53 N C 1.965 177.606 175.510 0.219 0.000 1.016 53 N CA 1.805 54.929 53.050 0.124 0.000 0.876 53 N CB 0.146 38.672 38.487 0.065 0.000 0.979 53 N HN 0.298 nan 8.380 nan 0.000 0.432 54 T N -4.393 110.260 114.554 0.165 0.000 2.978 54 T HA 0.340 4.687 4.350 -0.005 0.000 0.248 54 T C 1.371 175.955 174.700 -0.194 0.000 1.018 54 T CA 0.814 62.965 62.100 0.086 0.000 1.026 54 T CB 0.836 69.730 68.868 0.042 0.000 1.032 54 T HN 0.206 nan 8.240 nan 0.000 0.485 55 G N 1.643 110.284 108.800 -0.265 0.000 2.175 55 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.244 55 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.244 55 G C -0.394 174.313 174.900 -0.321 0.000 0.982 55 G CA -0.061 44.696 45.100 -0.571 0.000 0.641 55 G HN 0.579 nan 8.290 nan 0.000 0.527 56 D N 0.604 120.901 120.400 -0.170 0.000 2.450 56 D HA 0.342 4.979 4.640 -0.005 0.000 0.247 56 D C 0.860 177.043 176.300 -0.196 0.000 1.162 56 D CA 0.663 54.593 54.000 -0.116 0.000 0.879 56 D CB 0.841 41.663 40.800 0.036 0.000 1.163 56 D HN 0.389 nan 8.370 nan 0.000 0.472 57 I N 2.302 122.665 120.570 -0.345 0.000 2.441 57 I HA 0.204 4.372 4.170 -0.005 0.000 0.295 57 I C 0.227 176.162 176.117 -0.304 0.000 0.994 57 I CA -0.664 60.436 61.300 -0.334 0.000 1.144 57 I CB 1.462 39.176 38.000 -0.476 0.000 1.314 57 I HN 0.046 nan 8.210 nan 0.000 0.445 58 Q N 4.224 123.933 119.800 -0.153 0.000 2.397 58 Q HA 0.751 5.088 4.340 -0.005 0.000 0.275 58 Q C -1.029 174.976 176.000 0.007 0.000 1.090 58 Q CA -0.974 54.779 55.803 -0.083 0.000 0.809 58 Q CB 2.871 31.582 28.738 -0.045 0.000 1.362 58 Q HN 0.743 nan 8.270 nan 0.000 0.431 59 A N 0.395 123.219 122.820 0.006 0.000 2.295 59 A HA 0.556 4.873 4.320 -0.005 0.000 0.318 59 A C 0.631 178.202 177.584 -0.021 0.000 1.134 59 A CA -0.184 51.820 52.037 -0.055 0.000 0.827 59 A CB 0.592 19.532 19.000 -0.101 0.000 1.136 59 A HN 0.862 nan 8.150 nan 0.000 0.493 60 T N -1.920 112.583 114.554 -0.085 0.000 2.975 60 T HA 0.291 4.639 4.350 -0.005 0.000 0.257 60 T C 0.420 175.072 174.700 -0.079 0.000 1.003 60 T CA 0.010 62.104 62.100 -0.010 0.000 0.932 60 T CB 0.053 68.945 68.868 0.041 0.000 1.087 60 T HN 0.482 nan 8.240 nan 0.000 0.512 61 K N 1.635 121.968 120.400 -0.113 0.000 2.385 61 K HA 0.474 4.792 4.320 -0.005 0.000 0.248 61 K C -0.653 175.939 176.600 -0.013 0.000 0.955 61 K CA -0.852 55.394 56.287 -0.067 0.000 0.816 61 K CB 2.744 35.188 32.500 -0.093 0.000 1.250 61 K HN 0.142 nan 8.250 nan 0.000 0.434 62 R N 2.076 122.603 120.500 0.046 0.000 2.484 62 R HA 0.119 4.456 4.340 -0.005 0.000 0.293 62 R C -0.747 175.580 176.300 0.045 0.000 1.023 62 R CA 0.149 56.300 56.100 0.085 0.000 1.037 62 R CB 0.079 30.415 30.300 0.060 0.000 0.951 62 R HN 0.455 nan 8.270 nan 0.000 0.418 63 L N 3.585 124.848 121.223 0.067 0.000 2.329 63 L HA 0.299 4.636 4.340 -0.005 0.000 0.279 63 L C -0.572 176.352 176.870 0.089 0.000 1.014 63 L CA -0.924 53.959 54.840 0.073 0.000 0.814 63 L CB 1.879 43.990 42.059 0.087 0.000 1.257 63 L HN 0.658 nan 8.230 nan 0.000 0.424 64 D N 2.317 122.767 120.400 0.084 0.000 2.373 64 D HA 0.167 4.805 4.640 -0.005 0.000 0.227 64 D C 0.926 177.274 176.300 0.080 0.000 1.091 64 D CA -0.368 53.675 54.000 0.071 0.000 0.840 64 D CB 1.304 42.134 40.800 0.050 0.000 1.060 64 D HN 0.417 nan 8.370 nan 0.000 0.502 65 R N 2.829 123.375 120.500 0.077 0.000 2.091 65 R HA -0.192 4.145 4.340 -0.005 0.000 0.238 65 R C 0.834 177.158 176.300 0.039 0.000 1.136 65 R CA 1.515 57.656 56.100 0.068 0.000 0.959 65 R CB 0.204 30.534 30.300 0.049 0.000 0.856 65 R HN 0.364 nan 8.270 nan 0.000 0.437 66 E N 0.089 120.307 120.200 0.030 0.000 2.331 66 E HA -0.197 4.150 4.350 -0.005 0.000 0.199 66 E C 1.511 178.120 176.600 0.015 0.000 1.008 66 E CA 1.407 57.818 56.400 0.018 0.000 0.843 66 E CB 0.019 29.728 29.700 0.016 0.000 0.761 66 E HN 0.559 nan 8.360 nan 0.000 0.507 67 E N 0.103 120.317 120.200 0.024 0.000 2.307 67 E HA 0.026 4.374 4.350 -0.005 0.000 0.195 67 E C 0.077 176.681 176.600 0.008 0.000 0.975 67 E CA 0.375 56.788 56.400 0.021 0.000 0.878 67 E CB 0.450 30.170 29.700 0.033 0.000 0.845 67 E HN -0.119 nan 8.360 nan 0.000 0.488 68 K N -0.043 120.361 120.400 0.007 0.000 2.636 68 K HA 0.163 4.480 4.320 -0.005 0.000 0.286 68 K C -2.590 173.978 176.600 -0.054 0.000 1.100 68 K CA -1.211 55.035 56.287 -0.067 0.000 0.991 68 K CB 1.579 34.005 32.500 -0.124 0.000 1.323 68 K HN -0.176 nan 8.250 nan 0.000 0.478 69 P HA -0.030 nan 4.420 nan 0.000 0.218 69 P C -0.156 177.151 177.300 0.012 0.000 1.152 69 P CA 0.322 63.421 63.100 -0.003 0.000 0.826 69 P CB 0.397 32.090 31.700 -0.010 0.000 0.790 70 V N -1.092 118.764 119.914 -0.096 0.000 2.823 70 V HA 0.382 4.499 4.120 -0.005 0.000 0.312 70 V C -0.934 175.027 176.094 -0.222 0.000 1.072 70 V CA -0.806 61.467 62.300 -0.045 0.000 0.937 70 V CB 1.942 33.754 31.823 -0.018 0.000 1.013 70 V HN -0.107 nan 8.190 nan 0.000 0.430 71 Y N 2.943 123.294 120.300 0.085 0.000 2.499 71 Y HA 0.674 5.222 4.550 -0.004 0.000 0.347 71 Y C 0.161 176.076 175.900 0.025 0.000 0.987 71 Y CA -0.902 57.248 58.100 0.084 0.000 1.044 71 Y CB 2.100 40.644 38.460 0.140 0.000 1.245 71 Y HN 0.664 nan 8.280 nan 0.000 0.461 72 I N 2.587 123.276 120.570 0.199 0.000 2.312 72 I HA 0.588 4.756 4.170 -0.005 0.000 0.290 72 I C -1.221 174.950 176.117 0.090 0.000 1.008 72 I CA -0.286 61.082 61.300 0.114 0.000 1.226 72 I CB 0.837 38.886 38.000 0.082 0.000 1.371 72 I HN 0.570 nan 8.210 nan 0.000 0.468 79 N N 2.270 120.916 118.700 -0.090 0.000 2.529 79 N HA 0.511 5.248 4.740 -0.005 0.000 0.278 79 N C 0.954 176.426 175.510 -0.064 0.000 1.146 79 N CA -0.430 52.572 53.050 -0.080 0.000 0.980 79 N CB 1.289 39.741 38.487 -0.057 0.000 1.124 79 N HN 0.720 nan 8.380 nan 0.000 0.458 80 R N 1.224 121.689 120.500 -0.059 0.000 2.096 80 R HA -0.037 4.300 4.340 -0.005 0.000 0.235 80 R C 1.424 177.706 176.300 -0.030 0.000 1.127 80 R CA 1.310 57.385 56.100 -0.041 0.000 0.968 80 R CB 0.081 30.360 30.300 -0.034 0.000 0.861 80 R HN 0.485 nan 8.270 nan 0.000 0.440 81 R N -1.227 119.256 120.500 -0.030 0.000 2.057 81 R HA -0.029 4.309 4.340 -0.005 0.000 0.224 81 R C 2.328 178.615 176.300 -0.022 0.000 1.136 81 R CA 1.642 57.728 56.100 -0.023 0.000 0.968 81 R CB -0.195 30.093 30.300 -0.020 0.000 0.863 81 R HN 0.081 nan 8.270 nan 0.000 0.433 82 T N -2.178 112.360 114.554 -0.026 0.000 3.021 82 T HA 0.135 4.482 4.350 -0.005 0.000 0.245 82 T C 1.211 175.896 174.700 -0.026 0.000 1.028 82 T CA 1.120 63.206 62.100 -0.024 0.000 1.139 82 T CB 0.161 69.015 68.868 -0.023 0.000 0.884 82 T HN 0.464 nan 8.240 nan 0.000 0.457 83 G N 1.492 110.272 108.800 -0.034 0.000 2.157 83 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.248 83 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.248 83 G C 0.184 175.063 174.900 -0.035 0.000 0.979 83 G CA 0.399 45.478 45.100 -0.035 0.000 0.650 83 G HN 0.806 nan 8.290 nan 0.000 0.529 84 R N 1.444 121.923 120.500 -0.034 0.000 2.446 84 R HA 0.439 4.776 4.340 -0.005 0.000 0.314 84 R C -2.250 174.026 176.300 -0.039 0.000 1.003 84 R CA -1.249 54.831 56.100 -0.032 0.000 1.018 84 R CB 0.095 30.378 30.300 -0.028 0.000 0.945 84 R HN 0.148 nan 8.270 nan 0.000 0.419 85 P HA -0.033 nan 4.420 nan 0.000 0.271 85 P C -0.304 176.975 177.300 -0.035 0.000 1.233 85 P CA -0.034 63.044 63.100 -0.036 0.000 0.764 85 P CB 1.338 33.023 31.700 -0.024 0.000 0.825 86 V N 2.864 122.751 119.914 -0.045 0.000 3.643 86 V HA 0.106 4.223 4.120 -0.005 0.000 0.280 86 V C 0.367 176.445 176.094 -0.026 0.000 1.351 86 V CA 0.814 63.091 62.300 -0.038 0.000 1.073 86 V CB -0.088 31.705 31.823 -0.050 0.000 0.863 86 V HN 0.403 nan 8.190 nan 0.000 0.436 87 E N 1.756 121.942 120.200 -0.024 0.000 2.227 87 E HA 0.485 4.832 4.350 -0.005 0.000 0.268 87 E C -2.384 174.214 176.600 -0.003 0.000 0.907 87 E CA -1.697 54.701 56.400 -0.004 0.000 0.786 87 E CB 1.419 31.128 29.700 0.015 0.000 1.191 87 E HN 0.239 nan 8.360 nan 0.000 0.411 88 P HA 0.101 nan 4.420 nan 0.000 0.276 88 P C -0.208 177.089 177.300 -0.004 0.000 1.261 88 P CA -0.448 62.648 63.100 -0.008 0.000 0.800 88 P CB 0.784 32.474 31.700 -0.016 0.000 1.066 89 E N 0.694 120.890 120.200 -0.007 0.000 2.614 89 E HA 0.019 4.367 4.350 -0.005 0.000 0.245 89 E C -0.136 176.458 176.600 -0.011 0.000 1.039 89 E CA 0.184 56.582 56.400 -0.003 0.000 0.948 89 E CB 0.216 29.913 29.700 -0.005 0.000 0.937 89 E HN 0.318 nan 8.360 nan 0.000 0.498 90 S N 4.019 119.722 115.700 0.005 0.000 2.580 90 S HA 0.121 4.589 4.470 -0.005 0.000 0.274 90 S C -0.766 173.824 174.600 -0.016 0.000 1.329 90 S CA -0.406 57.792 58.200 -0.003 0.000 1.036 90 S CB 0.496 63.733 63.200 0.062 0.000 0.919 90 S HN 0.540 nan 8.310 nan 0.000 0.515 91 E N 2.602 122.755 120.200 -0.079 0.000 2.367 91 E HA 0.466 4.813 4.350 -0.005 0.000 0.292 91 E C -1.621 174.902 176.600 -0.129 0.000 0.900 91 E CA -0.657 55.711 56.400 -0.052 0.000 0.807 91 E CB 0.438 30.110 29.700 -0.047 0.000 1.337 91 E HN 0.357 nan 8.360 nan 0.000 0.394 92 F N 1.814 121.791 119.950 0.045 0.000 2.639 92 F HA 0.571 5.095 4.527 -0.005 0.000 0.339 92 F C -0.102 175.731 175.800 0.056 0.000 1.071 92 F CA -1.645 56.395 58.000 0.066 0.000 0.994 92 F CB 1.589 40.691 39.000 0.171 0.000 1.341 92 F HN 0.535 nan 8.300 nan 0.000 0.498 93 I N 1.375 122.197 120.570 0.419 0.000 2.304 93 I HA 0.455 4.622 4.170 -0.005 0.000 0.291 93 I C -0.884 175.352 176.117 0.197 0.000 1.018 93 I CA -0.075 61.361 61.300 0.227 0.000 1.260 93 I CB 0.564 38.664 38.000 0.168 0.000 1.390 93 I HN 0.312 nan 8.210 nan 0.000 0.475 94 I N 7.629 128.280 120.570 0.135 0.000 2.395 94 I HA 0.208 4.375 4.170 -0.005 0.000 0.282 94 I C -0.065 176.166 176.117 0.190 0.000 1.107 94 I CA -0.557 60.792 61.300 0.083 0.000 1.210 94 I CB 0.325 38.200 38.000 -0.209 0.000 1.456 94 I HN 0.694 nan 8.210 nan 0.000 0.504 95 K N 6.333 126.844 120.400 0.185 0.000 2.264 95 K HA 0.513 4.830 4.320 -0.005 0.000 0.277 95 K C -0.358 176.374 176.600 0.221 0.000 1.067 95 K CA -0.522 55.877 56.287 0.187 0.000 0.900 95 K CB 1.311 33.893 32.500 0.136 0.000 1.124 95 K HN 0.370 nan 8.250 nan 0.000 0.469 96 I N 4.525 125.238 120.570 0.238 0.000 2.742 96 I HA -0.103 4.064 4.170 -0.005 0.000 0.287 96 I C 1.238 177.464 176.117 0.181 0.000 1.186 96 I CA 0.185 61.622 61.300 0.227 0.000 1.417 96 I CB -0.103 38.039 38.000 0.237 0.000 1.377 96 I HN 0.656 nan 8.210 nan 0.000 0.556 97 H N 5.557 124.688 119.070 0.101 0.000 2.603 97 H HA 0.116 4.669 4.556 -0.004 0.000 0.370 97 H C -0.822 174.501 175.328 -0.009 0.000 1.225 97 H CA -0.229 55.825 56.048 0.010 0.000 1.410 97 H CB 1.324 31.109 29.762 0.039 0.000 1.495 97 H HN 0.600 nan 8.280 nan 0.000 0.602 98 D N 1.643 121.740 120.400 -0.504 0.000 2.185 98 D HA 0.323 4.960 4.640 -0.005 0.000 0.247 98 D C -0.349 175.921 176.300 -0.051 0.000 1.027 98 D CA -0.634 53.239 54.000 -0.211 0.000 0.861 98 D CB 0.835 41.514 40.800 -0.203 0.000 1.202 98 D HN 0.499 nan 8.370 nan 0.000 0.453 99 I N 0.078 120.671 120.570 0.039 0.000 2.846 99 I HA 0.568 4.735 4.170 -0.005 0.000 0.307 99 I C -0.652 175.498 176.117 0.054 0.000 1.053 99 I CA -1.196 60.151 61.300 0.079 0.000 1.050 99 I CB 1.869 39.924 38.000 0.093 0.000 1.239 99 I HN 0.167 nan 8.210 nan 0.000 0.439 100 N N 3.295 122.029 118.700 0.056 0.000 2.421 100 N HA 0.117 4.855 4.740 -0.005 0.000 0.260 100 N C -0.492 175.034 175.510 0.026 0.000 1.173 100 N CA 0.050 53.121 53.050 0.034 0.000 0.960 100 N CB 0.117 38.621 38.487 0.028 0.000 1.273 100 N HN 0.788 nan 8.380 nan 0.000 0.497 101 D N 0.802 121.215 120.400 0.021 0.000 2.562 101 D HA 0.074 4.712 4.640 -0.005 0.000 0.246 101 D C -0.814 175.492 176.300 0.010 0.000 1.347 101 D CA -0.239 53.771 54.000 0.018 0.000 0.800 101 D CB -0.613 40.202 40.800 0.024 0.000 1.111 101 D HN 0.250 nan 8.370 nan 0.000 0.508 102 N N 1.032 119.735 118.700 0.004 0.000 2.321 102 N HA 0.216 4.954 4.740 -0.005 0.000 0.299 102 N C -0.700 174.802 175.510 -0.013 0.000 1.048 102 N CA -0.443 52.605 53.050 -0.002 0.000 0.836 102 N CB 2.260 40.745 38.487 -0.003 0.000 1.269 102 N HN 0.070 nan 8.380 nan 0.000 0.486 103 E N 1.685 121.878 120.200 -0.012 0.000 2.373 103 E HA 0.161 4.508 4.350 -0.005 0.000 0.267 103 E C -2.218 174.354 176.600 -0.046 0.000 1.032 103 E CA -1.350 55.037 56.400 -0.023 0.000 0.889 103 E CB 0.406 30.103 29.700 -0.005 0.000 0.984 103 E HN 0.238 nan 8.360 nan 0.000 0.425 104 P HA 0.018 nan 4.420 nan 0.000 0.265 104 P C -0.789 176.429 177.300 -0.138 0.000 1.193 104 P CA 0.585 63.596 63.100 -0.149 0.000 0.765 104 P CB 0.420 31.974 31.700 -0.243 0.000 0.823 105 I N 3.375 123.867 120.570 -0.130 0.000 2.447 105 I HA 0.304 4.471 4.170 -0.005 0.000 0.287 105 I C 0.120 176.208 176.117 -0.049 0.000 1.023 105 I CA -0.831 60.444 61.300 -0.041 0.000 1.083 105 I CB 0.966 38.975 38.000 0.015 0.000 1.245 105 I HN 0.186 nan 8.210 nan 0.000 0.434 106 F N 3.103 123.123 119.950 0.116 0.000 2.506 106 F HA 0.012 4.537 4.527 -0.004 0.000 0.351 106 F C 2.059 177.940 175.800 0.135 0.000 1.136 106 F CA 0.222 58.331 58.000 0.182 0.000 1.298 106 F CB 0.913 40.061 39.000 0.246 0.000 1.145 106 F HN 0.573 nan 8.300 nan 0.000 0.593 107 T N -1.482 113.304 114.554 0.388 0.000 3.072 107 T HA 0.031 4.378 4.350 -0.005 0.000 0.266 107 T C 0.342 175.085 174.700 0.072 0.000 1.127 107 T CA 0.499 62.726 62.100 0.211 0.000 1.107 107 T CB -0.127 68.873 68.868 0.221 0.000 0.910 107 T HN 0.491 nan 8.240 nan 0.000 0.513 108 K N -0.381 119.997 120.400 -0.036 0.000 2.543 108 K HA 0.306 4.623 4.320 -0.005 0.000 0.255 108 K C -0.616 175.769 176.600 -0.357 0.000 0.934 108 K CA -0.501 55.541 56.287 -0.409 0.000 0.810 108 K CB 2.115 33.995 32.500 -1.032 0.000 1.315 108 K HN -0.208 nan 8.250 nan 0.000 0.433 109 D N 0.826 121.093 120.400 -0.222 0.000 2.162 109 D HA 0.014 4.651 4.640 -0.005 0.000 0.203 109 D C -0.355 175.845 176.300 -0.167 0.000 0.967 109 D CA 1.015 54.941 54.000 -0.124 0.000 0.840 109 D CB 0.512 41.272 40.800 -0.067 0.000 0.972 109 D HN 0.126 nan 8.370 nan 0.000 0.482 110 V N 1.138 120.908 119.914 -0.240 0.000 2.482 110 V HA 0.259 4.376 4.120 -0.005 0.000 0.295 110 V C -1.203 174.737 176.094 -0.256 0.000 1.026 110 V CA -0.854 61.342 62.300 -0.175 0.000 0.856 110 V CB 1.255 33.018 31.823 -0.099 0.000 1.001 110 V HN -0.035 nan 8.190 nan 0.000 0.424 111 Y N 2.140 122.382 120.300 -0.095 0.000 2.327 111 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 111 Y C 0.999 176.844 175.900 -0.092 0.000 1.035 111 Y CA -0.317 57.730 58.100 -0.089 0.000 1.165 111 Y CB 1.557 39.946 38.460 -0.118 0.000 1.181 111 Y HN 0.525 nan 8.280 nan 0.000 0.494 112 T N 3.392 117.982 114.554 0.060 0.000 2.758 112 T HA 0.801 5.148 4.350 -0.005 0.000 0.285 112 T C -0.399 174.307 174.700 0.010 0.000 0.981 112 T CA -0.674 61.434 62.100 0.013 0.000 0.965 112 T CB 0.872 69.739 68.868 -0.002 0.000 0.927 112 T HN 0.749 nan 8.240 nan 0.000 0.448 113 A N 2.702 125.505 122.820 -0.028 0.000 2.566 113 A HA 0.966 5.283 4.320 -0.005 0.000 0.292 113 A C -0.169 177.390 177.584 -0.042 0.000 1.112 113 A CA -0.986 51.024 52.037 -0.046 0.000 0.707 113 A CB 1.640 20.572 19.000 -0.114 0.000 1.302 113 A HN 0.834 nan 8.150 nan 0.000 0.409 114 T N -2.225 112.316 114.554 -0.023 0.000 2.903 114 T HA 0.735 5.083 4.350 -0.005 0.000 0.299 114 T C -1.266 173.442 174.700 0.014 0.000 1.093 114 T CA -0.756 61.346 62.100 0.004 0.000 1.002 114 T CB 1.375 70.256 68.868 0.022 0.000 1.127 114 T HN 1.845 nan 8.240 nan 0.000 0.488 115 V N 2.269 122.207 119.914 0.040 0.000 2.777 115 V HA 0.590 4.707 4.120 -0.005 0.000 0.306 115 V C -2.819 173.311 176.094 0.060 0.000 1.112 115 V CA -2.334 60.000 62.300 0.057 0.000 0.917 115 V CB 2.320 34.192 31.823 0.082 0.000 1.018 115 V HN 0.856 nan 8.190 nan 0.000 0.426 116 P HA 0.063 nan 4.420 nan 0.000 0.266 116 P C 0.652 177.976 177.300 0.040 0.000 1.193 116 P CA 0.483 63.609 63.100 0.044 0.000 0.770 116 P CB 0.597 32.320 31.700 0.039 0.000 0.836 117 E N 2.830 123.053 120.200 0.038 0.000 2.017 117 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 117 E C 0.661 177.276 176.600 0.024 0.000 0.997 117 E CA 0.947 57.369 56.400 0.037 0.000 0.804 117 E CB -0.049 29.673 29.700 0.036 0.000 0.757 117 E HN 0.307 nan 8.360 nan 0.000 0.448 118 M N 1.811 121.423 119.600 0.020 0.000 3.436 118 M HA 0.213 4.690 4.480 -0.005 0.000 0.240 118 M C -1.137 175.169 176.300 0.010 0.000 1.469 118 M CA 0.029 55.337 55.300 0.013 0.000 1.622 118 M CB -0.265 32.343 32.600 0.013 0.000 1.098 118 M HN 0.068 nan 8.290 nan 0.000 0.568 119 A N 2.697 125.520 122.820 0.004 0.000 2.304 119 A HA 0.537 4.854 4.320 -0.005 0.000 0.323 119 A C -0.436 177.143 177.584 -0.009 0.000 1.195 119 A CA -0.793 51.246 52.037 0.003 0.000 0.826 119 A CB 0.741 19.744 19.000 0.005 0.000 1.184 119 A HN 0.601 nan 8.150 nan 0.000 0.496 120 D N 1.014 121.414 120.400 -0.001 0.000 2.368 120 D HA 0.302 4.940 4.640 -0.005 0.000 0.240 120 D C 0.858 177.150 176.300 -0.014 0.000 1.169 120 D CA 0.102 54.098 54.000 -0.006 0.000 0.906 120 D CB 1.052 41.853 40.800 0.002 0.000 1.187 120 D HN 0.501 nan 8.370 nan 0.000 0.435 121 V N -1.543 118.358 119.914 -0.022 0.000 2.740 121 V HA 0.497 4.614 4.120 -0.005 0.000 0.303 121 V C 1.344 177.434 176.094 -0.007 0.000 1.054 121 V CA 0.153 62.435 62.300 -0.030 0.000 1.106 121 V CB 0.523 32.324 31.823 -0.036 0.000 0.957 121 V HN 0.852 nan 8.190 nan 0.000 0.486 122 G N 2.593 111.392 108.800 -0.002 0.000 2.175 122 G HA2 -0.225 3.733 3.960 -0.005 0.000 0.244 122 G HA3 -0.225 3.733 3.960 -0.005 0.000 0.244 122 G C 0.254 175.188 174.900 0.056 0.000 0.982 122 G CA 0.060 45.175 45.100 0.026 0.000 0.641 122 G HN 1.204 nan 8.290 nan 0.000 0.527 123 T N 1.546 116.130 114.554 0.050 0.000 2.817 123 T HA 0.362 4.709 4.350 -0.005 0.000 0.295 123 T C 0.292 175.066 174.700 0.123 0.000 0.958 123 T CA -0.063 62.088 62.100 0.085 0.000 1.157 123 T CB 0.608 69.511 68.868 0.059 0.000 0.898 123 T HN 0.471 nan 8.240 nan 0.000 0.536 124 F N 4.803 124.762 119.950 0.014 0.000 2.608 124 F HA 0.132 4.655 4.527 -0.006 0.000 0.380 124 F C 0.939 176.747 175.800 0.013 0.000 1.083 124 F CA 0.118 58.122 58.000 0.007 0.000 1.266 124 F CB 0.401 39.397 39.000 -0.007 0.000 1.076 124 F HN 0.348 nan 8.300 nan 0.000 0.574 125 V N 5.778 125.290 119.914 -0.669 0.000 2.735 125 V HA 0.246 4.363 4.120 -0.005 0.000 0.234 125 V C 0.011 175.620 176.094 -0.809 0.000 1.121 125 V CA 0.658 62.656 62.300 -0.503 0.000 1.160 125 V CB 0.549 32.166 31.823 -0.344 0.000 0.908 125 V HN 0.621 nan 8.190 nan 0.000 0.495 126 V N -0.375 118.864 119.914 -1.126 0.000 3.167 126 V HA 0.422 4.539 4.120 -0.005 0.000 0.293 126 V C -1.894 173.803 176.094 -0.662 0.000 1.379 126 V CA -0.524 61.316 62.300 -0.767 0.000 1.019 126 V CB 2.239 33.853 31.823 -0.348 0.000 1.115 126 V HN 0.525 nan 8.190 nan 0.000 0.442 127 Q N 3.033 122.717 119.800 -0.194 0.000 2.307 127 Q HA 0.709 5.046 4.340 -0.005 0.000 0.262 127 Q C -0.922 174.900 176.000 -0.298 0.000 0.961 127 Q CA -0.550 55.178 55.803 -0.124 0.000 0.882 127 Q CB 1.929 30.760 28.738 0.154 0.000 1.264 127 Q HN 0.959 nan 8.270 nan 0.000 0.446 128 V N 1.029 120.679 119.914 -0.441 0.000 2.834 128 V HA 0.816 4.933 4.120 -0.005 0.000 0.313 128 V C -0.498 175.467 176.094 -0.215 0.000 1.060 128 V CA -0.366 61.615 62.300 -0.533 0.000 0.989 128 V CB 1.868 33.332 31.823 -0.597 0.000 1.041 128 V HN 0.800 nan 8.190 nan 0.000 0.459 129 T N 1.970 116.611 114.554 0.144 0.000 2.952 129 T HA 0.795 5.143 4.350 -0.005 0.000 0.305 129 T C -0.497 174.388 174.700 0.307 0.000 1.064 129 T CA 0.006 62.231 62.100 0.209 0.000 1.008 129 T CB 1.567 70.533 68.868 0.162 0.000 1.078 129 T HN 1.396 nan 8.240 nan 0.000 0.459 130 A N 2.481 125.396 122.820 0.159 0.000 2.319 130 A HA 0.783 5.100 4.320 -0.005 0.000 0.310 130 A C 0.516 178.059 177.584 -0.068 0.000 1.152 130 A CA -0.832 51.096 52.037 -0.181 0.000 0.783 130 A CB 0.580 19.154 19.000 -0.710 0.000 1.184 130 A HN 0.906 nan 8.150 nan 0.000 0.474 131 T N -0.552 113.979 114.554 -0.038 0.000 2.788 131 T HA 0.500 4.848 4.350 -0.005 0.000 0.287 131 T C -0.476 174.189 174.700 -0.058 0.000 1.007 131 T CA -0.320 61.768 62.100 -0.022 0.000 1.005 131 T CB 1.156 70.028 68.868 0.006 0.000 1.012 131 T HN 0.542 nan 8.240 nan 0.000 0.530 132 D N 0.123 120.498 120.400 -0.041 0.000 2.602 132 D HA 0.387 5.025 4.640 -0.005 0.000 0.245 132 D C 0.724 177.011 176.300 -0.022 0.000 1.325 132 D CA -0.584 53.389 54.000 -0.045 0.000 0.952 132 D CB 1.654 42.418 40.800 -0.061 0.000 1.317 132 D HN 0.699 nan 8.370 nan 0.000 0.577 133 A N 3.596 126.406 122.820 -0.015 0.000 2.234 133 A HA -0.081 4.236 4.320 -0.005 0.000 0.216 133 A C 0.851 178.433 177.584 -0.003 0.000 1.167 133 A CA 0.848 52.882 52.037 -0.005 0.000 0.698 133 A CB 0.001 19.001 19.000 -0.001 0.000 0.779 133 A HN 0.532 nan 8.150 nan 0.000 0.475 134 D N -0.124 120.272 120.400 -0.006 0.000 2.447 134 D HA 0.120 4.757 4.640 -0.005 0.000 0.265 134 D C -0.602 175.698 176.300 -0.000 0.000 1.250 134 D CA -0.312 53.687 54.000 -0.002 0.000 1.046 134 D CB 0.240 41.041 40.800 0.001 0.000 1.095 134 D HN 0.080 nan 8.370 nan 0.000 0.555 135 D N 0.278 120.681 120.400 0.004 0.000 2.344 135 D HA 0.102 4.739 4.640 -0.005 0.000 0.253 135 D C -1.733 174.582 176.300 0.025 0.000 1.255 135 D CA -1.560 52.446 54.000 0.011 0.000 0.894 135 D CB 1.236 42.036 40.800 -0.000 0.000 1.067 135 D HN -0.057 nan 8.370 nan 0.000 0.492 136 P HA 0.010 nan 4.420 nan 0.000 0.241 136 P C 0.842 178.153 177.300 0.018 0.000 1.191 136 P CA 0.626 63.732 63.100 0.010 0.000 0.771 136 P CB 0.248 31.952 31.700 0.006 0.000 0.929 137 T N -6.460 108.117 114.554 0.039 0.000 3.054 137 T HA 0.146 4.493 4.350 -0.005 0.000 0.255 137 T C -0.162 174.598 174.700 0.100 0.000 1.035 137 T CA -0.174 61.956 62.100 0.050 0.000 0.941 137 T CB -0.536 68.361 68.868 0.049 0.000 1.026 137 T HN -0.019 nan 8.240 nan 0.000 0.533 138 Y N 1.446 121.720 120.300 -0.044 0.000 2.331 138 Y HA 0.510 5.057 4.550 -0.005 0.000 0.326 138 Y C 0.556 176.432 175.900 -0.040 0.000 1.020 138 Y CA -0.031 58.040 58.100 -0.049 0.000 1.136 138 Y CB 0.989 39.388 38.460 -0.102 0.000 1.157 138 Y HN 0.547 nan 8.280 nan 0.000 0.444 139 G N 4.360 112.916 108.800 -0.406 0.000 2.752 139 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.234 139 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.234 139 G C -0.004 174.834 174.900 -0.103 0.000 1.367 139 G CA 0.196 45.135 45.100 -0.269 0.000 0.879 139 G HN 0.870 nan 8.290 nan 0.000 0.563 140 N N 0.074 118.731 118.700 -0.071 0.000 2.322 140 N HA 0.222 4.959 4.740 -0.005 0.000 0.194 140 N C 2.109 177.600 175.510 -0.030 0.000 1.126 140 N CA 0.556 53.577 53.050 -0.047 0.000 0.845 140 N CB 0.279 38.738 38.487 -0.046 0.000 0.976 140 N HN 0.398 nan 8.380 nan 0.000 0.475 141 S N 0.461 116.155 115.700 -0.010 0.000 2.423 141 S HA -0.180 4.287 4.470 -0.005 0.000 0.238 141 S C 1.654 176.243 174.600 -0.018 0.000 1.028 141 S CA 1.372 59.572 58.200 0.000 0.000 1.000 141 S CB -0.029 63.189 63.200 0.031 0.000 0.797 141 S HN 0.573 nan 8.310 nan 0.000 0.487 142 A N -0.467 122.339 122.820 -0.023 0.000 2.508 142 A HA 0.396 4.713 4.320 -0.005 0.000 0.250 142 A C 0.245 177.798 177.584 -0.052 0.000 1.208 142 A CA -0.341 51.674 52.037 -0.037 0.000 0.960 142 A CB 0.304 19.292 19.000 -0.020 0.000 1.099 142 A HN 0.104 nan 8.150 nan 0.000 0.542 143 K N 0.951 121.320 120.400 -0.051 0.000 2.294 143 K HA 0.309 4.627 4.320 -0.005 0.000 0.288 143 K C -0.397 176.144 176.600 -0.098 0.000 1.072 143 K CA 0.195 56.446 56.287 -0.059 0.000 0.960 143 K CB 0.535 33.007 32.500 -0.046 0.000 1.043 143 K HN 0.183 nan 8.250 nan 0.000 0.455 144 V N 4.436 124.265 119.914 -0.142 0.000 2.481 144 V HA 0.494 4.611 4.120 -0.005 0.000 0.286 144 V C -0.702 175.190 176.094 -0.337 0.000 1.042 144 V CA -0.618 61.519 62.300 -0.273 0.000 0.928 144 V CB 1.451 33.047 31.823 -0.378 0.000 0.986 144 V HN 0.370 nan 8.190 nan 0.000 0.462 145 V N 7.339 127.042 119.914 -0.352 0.000 2.495 145 V HA 0.505 4.623 4.120 -0.005 0.000 0.298 145 V C -1.043 174.853 176.094 -0.329 0.000 1.031 145 V CA -0.601 61.547 62.300 -0.253 0.000 0.871 145 V CB 1.833 33.602 31.823 -0.089 0.000 0.988 145 V HN 0.874 nan 8.190 nan 0.000 0.432 146 Y N 2.748 123.069 120.300 0.035 0.000 2.320 146 Y HA 0.626 5.173 4.550 -0.005 0.000 0.334 146 Y C 0.682 176.621 175.900 0.065 0.000 1.055 146 Y CA -0.329 57.816 58.100 0.076 0.000 1.143 146 Y CB 1.838 40.354 38.460 0.092 0.000 1.193 146 Y HN 0.675 nan 8.280 nan 0.000 0.477 147 S N 3.154 118.979 115.700 0.208 0.000 2.569 147 S HA 0.637 5.104 4.470 -0.005 0.000 0.280 147 S C -1.160 173.516 174.600 0.127 0.000 1.111 147 S CA -0.949 57.332 58.200 0.136 0.000 0.887 147 S CB 1.693 64.945 63.200 0.086 0.000 1.095 147 S HN 0.685 nan 8.310 nan 0.000 0.476 148 I N 2.572 123.198 120.570 0.093 0.000 2.342 148 I HA 0.339 4.507 4.170 -0.005 0.000 0.291 148 I C -0.272 175.887 176.117 0.069 0.000 1.010 148 I CA -0.810 60.536 61.300 0.076 0.000 1.308 148 I CB 0.808 38.852 38.000 0.073 0.000 1.400 148 I HN 0.760 nan 8.210 nan 0.000 0.488 149 L N 6.234 127.496 121.223 0.064 0.000 2.467 149 L HA 0.349 4.687 4.340 -0.005 0.000 0.213 149 L C 0.485 177.392 176.870 0.062 0.000 1.053 149 L CA 0.987 55.862 54.840 0.058 0.000 0.847 149 L CB -0.297 41.794 42.059 0.055 0.000 1.075 149 L HN 0.602 nan 8.230 nan 0.000 0.479 150 Q N -1.735 118.105 119.800 0.066 0.000 2.423 150 Q HA 0.459 4.796 4.340 -0.005 0.000 0.278 150 Q C 0.339 176.415 176.000 0.126 0.000 1.097 150 Q CA 0.179 56.035 55.803 0.087 0.000 0.809 150 Q CB 1.915 30.693 28.738 0.067 0.000 1.391 150 Q HN 0.261 nan 8.270 nan 0.000 0.428 151 G N 1.582 110.506 108.800 0.207 0.000 2.179 151 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.260 151 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.260 151 G C 0.670 175.783 174.900 0.355 0.000 0.977 151 G CA 0.774 46.086 45.100 0.352 0.000 0.641 151 G HN 0.721 nan 8.290 nan 0.000 0.533 152 Q N 0.777 120.698 119.800 0.201 0.000 1.759 152 Q HA -0.233 4.104 4.340 -0.005 0.000 0.363 152 Q C 0.131 176.177 176.000 0.077 0.000 1.050 152 Q CA 2.043 57.917 55.803 0.120 0.000 0.878 152 Q CB -1.815 26.961 28.738 0.063 0.000 0.983 152 Q HN 0.497 nan 8.270 nan 0.000 0.411 153 P HA -0.254 nan 4.420 nan 0.000 0.226 153 P C 1.230 178.362 177.300 -0.281 0.000 1.154 153 P CA 2.192 65.153 63.100 -0.231 0.000 0.901 153 P CB -0.413 31.016 31.700 -0.453 0.000 0.788 154 Y N -2.262 118.008 120.300 -0.051 0.000 2.420 154 Y HA 0.158 4.706 4.550 -0.003 0.000 0.292 154 Y C 1.388 176.876 175.900 -0.686 0.000 1.119 154 Y CA 0.301 58.202 58.100 -0.331 0.000 1.229 154 Y CB -0.261 38.015 38.460 -0.307 0.000 1.026 154 Y HN -0.140 nan 8.280 nan 0.000 0.554 155 F N -1.221 118.746 119.950 0.028 0.000 2.613 155 F HA 0.503 5.029 4.527 -0.002 0.000 0.314 155 F C -0.090 175.690 175.800 -0.033 0.000 1.075 155 F CA -1.414 56.560 58.000 -0.043 0.000 0.945 155 F CB 1.704 40.653 39.000 -0.086 0.000 1.310 155 F HN -0.369 nan 8.300 nan 0.000 0.467 156 S N 0.489 116.278 115.700 0.147 0.000 2.638 156 S HA 0.888 5.355 4.470 -0.005 0.000 0.302 156 S C -1.506 173.128 174.600 0.056 0.000 1.096 156 S CA -0.812 57.435 58.200 0.077 0.000 0.953 156 S CB 1.993 65.215 63.200 0.038 0.000 1.107 156 S HN 0.667 nan 8.310 nan 0.000 0.503 157 V N 0.568 120.507 119.914 0.043 0.000 2.789 157 V HA 0.474 4.592 4.120 -0.005 0.000 0.311 157 V C -0.829 175.291 176.094 0.044 0.000 1.073 157 V CA -0.754 61.557 62.300 0.019 0.000 0.921 157 V CB 1.880 33.713 31.823 0.017 0.000 1.009 157 V HN 1.057 nan 8.190 nan 0.000 0.426 158 E N 2.912 123.129 120.200 0.028 0.000 2.257 158 E HA 0.134 4.482 4.350 -0.005 0.000 0.278 158 E C 1.192 177.863 176.600 0.119 0.000 1.049 158 E CA 0.521 56.955 56.400 0.056 0.000 0.876 158 E CB 1.295 31.018 29.700 0.040 0.000 1.035 158 E HN 0.941 nan 8.360 nan 0.000 0.419 159 S N 3.890 119.666 115.700 0.125 0.000 2.368 159 S HA -0.305 4.163 4.470 -0.005 0.000 0.226 159 S C 1.431 176.175 174.600 0.240 0.000 1.044 159 S CA 1.502 59.799 58.200 0.161 0.000 1.062 159 S CB -0.141 63.112 63.200 0.089 0.000 0.931 159 S HN 0.570 nan 8.310 nan 0.000 0.440 160 E N 0.757 121.061 120.200 0.174 0.000 2.033 160 E HA -0.054 4.293 4.350 -0.005 0.000 0.189 160 E C 2.616 179.369 176.600 0.255 0.000 0.979 160 E CA 1.480 57.989 56.400 0.182 0.000 0.802 160 E CB -0.325 29.433 29.700 0.096 0.000 0.763 160 E HN 0.873 nan 8.360 nan 0.000 0.449 161 T N -2.591 112.040 114.554 0.128 0.000 3.043 161 T HA 0.119 4.466 4.350 -0.005 0.000 0.263 161 T C 1.601 176.190 174.700 -0.185 0.000 1.094 161 T CA 0.645 62.762 62.100 0.029 0.000 1.127 161 T CB 0.219 69.098 68.868 0.017 0.000 0.905 161 T HN 0.320 nan 8.240 nan 0.000 0.490 162 G N 1.457 110.067 108.800 -0.317 0.000 2.160 162 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.251 162 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.251 162 G C -0.018 174.669 174.900 -0.355 0.000 1.008 162 G CA 0.131 44.793 45.100 -0.729 0.000 0.724 162 G HN 0.684 nan 8.290 nan 0.000 0.514 163 I N 1.200 121.677 120.570 -0.155 0.000 2.352 163 I HA 0.310 4.477 4.170 -0.005 0.000 0.290 163 I C 0.967 177.017 176.117 -0.111 0.000 1.036 163 I CA -0.529 60.730 61.300 -0.068 0.000 1.336 163 I CB 0.753 38.804 38.000 0.086 0.000 1.407 163 I HN 0.031 nan 8.210 nan 0.000 0.497 164 I N 7.551 127.981 120.570 -0.234 0.000 2.325 164 I HA 0.267 4.434 4.170 -0.005 0.000 0.291 164 I C 0.039 176.052 176.117 -0.174 0.000 1.019 164 I CA -0.420 60.758 61.300 -0.203 0.000 1.302 164 I CB 0.486 38.309 38.000 -0.296 0.000 1.401 164 I HN 0.530 nan 8.210 nan 0.000 0.485 165 K N 3.530 123.923 120.400 -0.012 0.000 2.281 165 K HA 0.446 4.763 4.320 -0.005 0.000 0.242 165 K C -0.223 176.456 176.600 0.133 0.000 0.971 165 K CA -0.815 55.497 56.287 0.042 0.000 0.834 165 K CB 1.929 34.455 32.500 0.044 0.000 1.181 165 K HN 0.653 nan 8.250 nan 0.000 0.435 166 T N -1.398 113.202 114.554 0.077 0.000 2.901 166 T HA 0.309 4.656 4.350 -0.005 0.000 0.301 166 T C 0.520 175.133 174.700 -0.144 0.000 1.012 166 T CA -0.664 61.363 62.100 -0.123 0.000 1.135 166 T CB 1.103 69.881 68.868 -0.150 0.000 0.936 166 T HN 0.597 nan 8.240 nan 0.000 0.539 167 A N 2.920 125.592 122.820 -0.247 0.000 2.606 167 A HA 0.605 4.922 4.320 -0.005 0.000 0.290 167 A C -0.218 177.265 177.584 -0.168 0.000 1.174 167 A CA -0.466 51.481 52.037 -0.151 0.000 0.958 167 A CB -0.090 18.848 19.000 -0.103 0.000 1.194 167 A HN 0.683 nan 8.150 nan 0.000 0.526 168 L N -0.742 120.363 121.223 -0.196 0.000 2.482 168 L HA 0.483 4.820 4.340 -0.005 0.000 0.263 168 L C 0.479 177.289 176.870 -0.101 0.000 0.957 168 L CA -0.348 54.407 54.840 -0.142 0.000 0.836 168 L CB 1.702 43.680 42.059 -0.136 0.000 1.324 168 L HN 0.260 nan 8.230 nan 0.000 0.406 169 L N 1.792 122.978 121.223 -0.061 0.000 2.004 169 L HA 0.068 4.405 4.340 -0.005 0.000 0.205 169 L C 1.064 177.921 176.870 -0.022 0.000 1.089 169 L CA 0.570 55.387 54.840 -0.038 0.000 0.756 169 L CB -0.145 41.898 42.059 -0.027 0.000 0.900 169 L HN 0.698 nan 8.230 nan 0.000 0.440 170 N N 1.507 120.202 118.700 -0.008 0.000 2.410 170 N HA 0.037 4.774 4.740 -0.005 0.000 0.281 170 N C -1.110 174.419 175.510 0.031 0.000 1.241 170 N CA 0.355 53.411 53.050 0.011 0.000 0.998 170 N CB 0.190 38.686 38.487 0.015 0.000 1.376 170 N HN 0.218 nan 8.380 nan 0.000 0.490 171 M N 3.086 122.702 119.600 0.027 0.000 2.060 171 M HA 0.163 4.641 4.480 -0.005 0.000 0.275 171 M C -1.512 174.820 176.300 0.052 0.000 0.919 171 M CA -0.788 54.542 55.300 0.050 0.000 0.970 171 M CB 1.389 33.991 32.600 0.004 0.000 1.670 171 M HN 0.398 nan 8.290 nan 0.000 0.440 172 D N 1.003 121.440 120.400 0.061 0.000 2.671 172 D HA 0.623 5.260 4.640 -0.005 0.000 0.232 172 D C -0.303 176.026 176.300 0.049 0.000 1.114 172 D CA -0.978 53.052 54.000 0.050 0.000 0.858 172 D CB 1.335 42.155 40.800 0.032 0.000 1.544 172 D HN 0.506 nan 8.370 nan 0.000 0.471 177 E N 2.232 122.356 120.200 -0.127 0.000 2.276 177 E HA 0.066 4.413 4.350 -0.005 0.000 0.193 177 E C -0.266 176.326 176.600 -0.014 0.000 0.983 177 E CA 0.454 56.835 56.400 -0.033 0.000 0.861 177 E CB 0.536 30.226 29.700 -0.018 0.000 0.817 177 E HN 0.551 nan 8.360 nan 0.000 0.485 178 Q N -0.570 119.140 119.800 -0.150 0.000 2.345 178 Q HA 0.399 4.736 4.340 -0.005 0.000 0.268 178 Q C -1.827 174.000 176.000 -0.288 0.000 1.054 178 Q CA -0.706 55.042 55.803 -0.091 0.000 0.835 178 Q CB 1.606 30.301 28.738 -0.072 0.000 1.339 178 Q HN 0.037 nan 8.270 nan 0.000 0.447 179 Y N 0.275 120.541 120.300 -0.057 0.000 2.524 179 Y HA 0.327 4.873 4.550 -0.006 0.000 0.347 179 Y C -0.805 175.046 175.900 -0.083 0.000 1.005 179 Y CA -0.785 57.277 58.100 -0.063 0.000 1.025 179 Y CB 2.230 40.697 38.460 0.012 0.000 1.275 179 Y HN 0.454 nan 8.280 nan 0.000 0.460 180 Q N 2.469 122.318 119.800 0.083 0.000 2.357 180 Q HA 0.634 4.971 4.340 -0.005 0.000 0.266 180 Q C -1.910 174.106 176.000 0.027 0.000 1.021 180 Q CA -0.602 55.214 55.803 0.021 0.000 0.784 180 Q CB 1.373 30.113 28.738 0.004 0.000 1.243 180 Q HN 0.614 nan 8.270 nan 0.000 0.465 181 V N 4.379 124.267 119.914 -0.043 0.000 2.427 181 V HA 0.370 4.487 4.120 -0.005 0.000 0.286 181 V C -0.265 175.794 176.094 -0.057 0.000 1.034 181 V CA -0.605 61.663 62.300 -0.054 0.000 0.893 181 V CB 1.739 33.450 31.823 -0.187 0.000 0.982 181 V HN 0.561 nan 8.190 nan 0.000 0.452 182 V N 6.313 126.216 119.914 -0.020 0.000 2.370 182 V HA 0.467 4.584 4.120 -0.005 0.000 0.283 182 V C -0.201 175.879 176.094 -0.023 0.000 1.023 182 V CA -0.499 61.783 62.300 -0.030 0.000 0.857 182 V CB 1.533 33.358 31.823 0.003 0.000 0.985 182 V HN 0.555 nan 8.190 nan 0.000 0.443 183 I N 4.592 125.117 120.570 -0.076 0.000 2.377 183 I HA 0.443 4.610 4.170 -0.005 0.000 0.293 183 I C 0.023 176.218 176.117 0.129 0.000 0.987 183 I CA -0.379 60.922 61.300 0.002 0.000 1.185 183 I CB 1.645 39.606 38.000 -0.064 0.000 1.341 183 I HN 0.710 nan 8.210 nan 0.000 0.455 184 Q N 4.367 124.310 119.800 0.237 0.000 2.256 184 Q HA 0.728 5.065 4.340 -0.005 0.000 0.257 184 Q C -1.090 175.114 176.000 0.342 0.000 0.936 184 Q CA -0.644 55.331 55.803 0.287 0.000 0.903 184 Q CB 2.035 30.862 28.738 0.148 0.000 1.263 184 Q HN 0.813 nan 8.270 nan 0.000 0.440 185 A N 4.196 127.174 122.820 0.262 0.000 2.324 185 A HA 0.671 4.989 4.320 -0.005 0.000 0.330 185 A C -1.142 176.349 177.584 -0.154 0.000 1.165 185 A CA -0.588 51.347 52.037 -0.170 0.000 0.813 185 A CB 1.274 19.909 19.000 -0.608 0.000 1.197 185 A HN 0.730 nan 8.150 nan 0.000 0.484 186 K N 1.445 121.721 120.400 -0.208 0.000 2.498 186 K HA 0.333 4.650 4.320 -0.005 0.000 0.254 186 K C -1.267 175.248 176.600 -0.143 0.000 0.933 186 K CA -0.731 55.480 56.287 -0.127 0.000 0.806 186 K CB 1.623 34.084 32.500 -0.065 0.000 1.301 186 K HN 0.814 nan 8.250 nan 0.000 0.432 187 D N 2.164 122.504 120.400 -0.101 0.000 2.349 187 D HA 0.057 4.694 4.640 -0.005 0.000 0.239 187 D C 0.721 176.982 176.300 -0.064 0.000 1.315 187 D CA 0.654 54.605 54.000 -0.082 0.000 0.937 187 D CB 0.337 41.106 40.800 -0.052 0.000 1.133 187 D HN 0.555 nan 8.370 nan 0.000 0.489 188 M N -0.452 119.118 119.600 -0.051 0.000 2.249 188 M HA -0.167 4.310 4.480 -0.005 0.000 0.198 188 M C 0.840 177.116 176.300 -0.040 0.000 0.394 188 M CA 0.997 56.274 55.300 -0.038 0.000 0.427 188 M CB -2.740 29.845 32.600 -0.025 0.000 1.307 188 M HN 0.771 nan 8.290 nan 0.000 0.924 189 G N -0.397 108.373 108.800 -0.050 0.000 2.379 189 G HA2 0.017 3.975 3.960 -0.005 0.000 0.297 189 G HA3 0.017 3.975 3.960 -0.005 0.000 0.297 189 G C 1.379 176.255 174.900 -0.040 0.000 1.004 189 G CA 1.381 46.455 45.100 -0.045 0.000 0.921 189 G HN 2.180 nan 8.290 nan 0.000 0.511 190 G N -1.729 107.040 108.800 -0.051 0.000 2.189 190 G HA2 -0.205 3.753 3.960 -0.005 0.000 0.267 190 G HA3 -0.205 3.753 3.960 -0.005 0.000 0.267 190 G C 0.522 175.408 174.900 -0.022 0.000 0.975 190 G CA 1.388 46.465 45.100 -0.039 0.000 0.644 190 G HN 1.816 nan 8.290 nan 0.000 0.537 191 Q N 0.761 120.549 119.800 -0.021 0.000 2.392 191 Q HA 0.538 4.875 4.340 -0.005 0.000 0.262 191 Q C 1.179 177.173 176.000 -0.010 0.000 1.003 191 Q CA -0.130 55.665 55.803 -0.013 0.000 0.888 191 Q CB 0.284 29.014 28.738 -0.013 0.000 1.260 191 Q HN 0.861 nan 8.270 nan 0.000 0.435 192 M N 2.329 121.927 119.600 -0.005 0.000 2.240 192 M HA 0.303 4.780 4.480 -0.005 0.000 0.346 192 M C 0.957 177.256 176.300 -0.001 0.000 1.236 192 M CA 1.450 56.749 55.300 -0.001 0.000 0.986 192 M CB -0.125 32.475 32.600 0.001 0.000 1.786 192 M HN 0.819 nan 8.290 nan 0.000 0.457 193 G N 1.159 109.959 108.800 -0.000 0.000 2.238 193 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.217 193 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.217 193 G C 0.341 175.240 174.900 -0.001 0.000 0.996 193 G CA -0.279 44.822 45.100 0.002 0.000 0.632 193 G HN 1.333 nan 8.290 nan 0.000 0.503 194 G N 0.177 108.972 108.800 -0.007 0.000 2.527 194 G HA2 0.572 4.529 3.960 -0.005 0.000 0.248 194 G HA3 0.572 4.529 3.960 -0.005 0.000 0.248 194 G C 0.444 175.336 174.900 -0.014 0.000 1.231 194 G CA -0.330 44.761 45.100 -0.015 0.000 0.838 194 G HN 0.684 nan 8.290 nan 0.000 0.570 195 L N 0.810 122.023 121.223 -0.018 0.000 2.436 195 L HA 0.505 4.842 4.340 -0.005 0.000 0.265 195 L C 0.785 177.639 176.870 -0.027 0.000 1.168 195 L CA -0.378 54.453 54.840 -0.015 0.000 0.815 195 L CB 1.246 43.297 42.059 -0.013 0.000 1.109 195 L HN 0.668 nan 8.230 nan 0.000 0.462 196 S N -0.096 115.597 115.700 -0.012 0.000 2.564 196 S HA 0.888 5.356 4.470 -0.005 0.000 0.274 196 S C -0.554 174.061 174.600 0.025 0.000 1.124 196 S CA -0.596 57.601 58.200 -0.006 0.000 0.869 196 S CB 2.049 65.259 63.200 0.017 0.000 1.105 196 S HN 0.835 nan 8.310 nan 0.000 0.472 197 G N 0.362 109.194 108.800 0.052 0.000 2.605 197 G HA2 0.771 4.728 3.960 -0.005 0.000 0.296 197 G HA3 0.771 4.728 3.960 -0.005 0.000 0.296 197 G C -0.677 174.448 174.900 0.374 0.000 1.304 197 G CA -0.448 44.746 45.100 0.157 0.000 0.941 197 G HN 1.205 nan 8.290 nan 0.000 0.475 198 T N -2.562 112.221 114.554 0.382 0.000 2.916 198 T HA 0.812 5.159 4.350 -0.005 0.000 0.292 198 T C -0.532 174.216 174.700 0.079 0.000 1.064 198 T CA -0.764 61.512 62.100 0.293 0.000 1.011 198 T CB 2.251 71.190 68.868 0.118 0.000 1.152 198 T HN 0.852 nan 8.240 nan 0.000 0.510 199 T N 0.677 115.037 114.554 -0.324 0.000 2.894 199 T HA 0.682 5.029 4.350 -0.005 0.000 0.309 199 T C -0.930 173.646 174.700 -0.208 0.000 1.208 199 T CA -0.446 61.448 62.100 -0.343 0.000 1.016 199 T CB 1.612 70.085 68.868 -0.658 0.000 1.192 199 T HN 1.194 nan 8.240 nan 0.000 0.491 200 T N 0.489 114.981 114.554 -0.104 0.000 2.859 200 T HA 0.748 5.095 4.350 -0.005 0.000 0.281 200 T C -0.639 174.035 174.700 -0.043 0.000 1.005 200 T CA -0.669 61.388 62.100 -0.070 0.000 1.025 200 T CB 1.241 70.082 68.868 -0.045 0.000 0.977 200 T HN 0.441 nan 8.240 nan 0.000 0.458 201 V N 3.252 123.125 119.914 -0.069 0.000 2.407 201 V HA 0.431 4.548 4.120 -0.005 0.000 0.291 201 V C -0.540 175.498 176.094 -0.094 0.000 1.018 201 V CA -1.124 61.131 62.300 -0.076 0.000 0.842 201 V CB 1.345 33.066 31.823 -0.172 0.000 0.996 201 V HN 0.876 nan 8.190 nan 0.000 0.426 202 N N 5.290 123.953 118.700 -0.062 0.000 2.420 202 N HA 0.534 5.271 4.740 -0.005 0.000 0.249 202 N C -0.721 174.750 175.510 -0.065 0.000 1.033 202 N CA -0.081 52.939 53.050 -0.051 0.000 0.944 202 N CB 1.763 40.232 38.487 -0.029 0.000 1.113 202 N HN 0.607 nan 8.380 nan 0.000 0.502 203 I N 1.328 121.856 120.570 -0.070 0.000 2.378 203 I HA 0.238 4.406 4.170 -0.005 0.000 0.291 203 I C 0.199 176.355 176.117 0.065 0.000 0.992 203 I CA -0.434 60.823 61.300 -0.072 0.000 1.154 203 I CB 1.591 39.428 38.000 -0.272 0.000 1.315 203 I HN 0.128 nan 8.210 nan 0.000 0.448 204 T N 6.825 121.410 114.554 0.052 0.000 2.797 204 T HA 0.487 4.835 4.350 -0.005 0.000 0.279 204 T C -0.041 174.717 174.700 0.096 0.000 0.991 204 T CA -0.569 61.581 62.100 0.082 0.000 0.979 204 T CB 1.166 70.058 68.868 0.040 0.000 0.943 204 T HN 0.290 nan 8.240 nan 0.000 0.444 205 L N 3.418 124.721 121.223 0.134 0.000 2.418 205 L HA 0.253 4.591 4.340 -0.005 0.000 0.274 205 L C 1.322 178.233 176.870 0.069 0.000 1.135 205 L CA -0.422 54.485 54.840 0.113 0.000 0.870 205 L CB 0.465 42.608 42.059 0.139 0.000 1.154 205 L HN 0.670 nan 8.230 nan 0.000 0.462 206 T N 1.873 116.460 114.554 0.055 0.000 2.851 206 T HA 0.124 4.471 4.350 -0.005 0.000 0.298 206 T C 0.163 174.885 174.700 0.036 0.000 0.977 206 T CA -0.830 61.294 62.100 0.040 0.000 1.126 206 T CB 0.382 69.271 68.868 0.036 0.000 0.916 206 T HN 0.491 nan 8.240 nan 0.000 0.529 207 D N 0.000 120.417 120.400 0.029 0.000 6.856 207 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 207 D CA 0.000 54.015 54.000 0.024 0.000 0.868 207 D CB 0.000 40.812 40.800 0.020 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683