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 1ox7_1_A DATA FIRST_RESID 2 DATA SEQUENCE VTGGXASKWD QKGXDIAYEE AALGYKEGGV PIGGCLINNK DGSVLGRGHN DATA SEQUENCE XRFQKGSATL HGEISTLENC GRLEGKVYKD TTLYTTLSPC DXCTGAIIXY DATA SEQUENCE GIPRCVVGEN VNFKSKGEKY LQTRGHEVVV VDDERCKKIX KQFIDERPQD DATA SEQUENCE WFEDIGE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.103 176.094 0.015 0.000 1.182 2 V CA 0.000 62.310 62.300 0.016 0.000 1.235 2 V CB 0.000 31.828 31.823 0.009 0.000 1.184 3 T N -0.766 113.799 114.554 0.017 0.000 2.942 3 T HA 0.179 4.531 4.350 0.002 0.000 0.265 3 T C 1.709 176.414 174.700 0.009 0.000 1.062 3 T CA 1.487 63.595 62.100 0.015 0.000 1.139 3 T CB 0.154 69.035 68.868 0.021 0.000 0.883 3 T HN 2.264 nan 8.240 nan 0.000 0.468 4 G N 1.137 109.941 108.800 0.008 0.000 2.168 4 G HA2 0.246 4.207 3.960 0.002 0.000 0.257 4 G HA3 0.246 4.207 3.960 0.002 0.000 0.257 4 G C 0.845 175.749 174.900 0.006 0.000 0.997 4 G CA 0.348 45.451 45.100 0.005 0.000 0.708 4 G HN 1.899 nan 8.290 nan 0.000 0.520 8 S N 0.347 116.074 115.700 0.047 0.000 2.592 8 S HA 0.318 4.789 4.470 0.002 0.000 0.271 8 S C 1.296 175.851 174.600 -0.076 0.000 1.326 8 S CA 0.405 58.616 58.200 0.019 0.000 1.024 8 S CB 0.679 63.967 63.200 0.147 0.000 0.921 8 S HN 1.050 nan 8.310 nan 0.000 0.527 9 K N 1.935 122.156 120.400 -0.297 0.000 2.360 9 K HA -0.091 4.231 4.320 0.002 0.000 0.201 9 K C 0.644 176.983 176.600 -0.435 0.000 1.046 9 K CA 1.244 57.250 56.287 -0.468 0.000 0.945 9 K CB -0.258 31.779 32.500 -0.771 0.000 0.750 9 K HN 0.795 nan 8.250 nan 0.000 0.464 10 W N 1.424 122.758 121.300 0.056 0.000 3.278 10 W HA 0.175 4.837 4.660 0.002 0.000 0.308 10 W C 0.867 177.397 176.519 0.019 0.000 1.253 10 W CA -0.779 56.587 57.345 0.035 0.000 1.759 10 W CB 0.350 29.849 29.460 0.066 0.000 1.093 10 W HN -0.003 nan 8.180 nan 0.000 0.648 11 D N 0.577 121.126 120.400 0.248 0.000 2.144 11 D HA -0.212 4.430 4.640 0.002 0.000 0.199 11 D C 2.005 178.342 176.300 0.061 0.000 0.984 11 D CA 1.400 55.562 54.000 0.271 0.000 0.834 11 D CB -0.257 40.709 40.800 0.276 0.000 0.955 11 D HN 0.150 nan 8.370 nan 0.000 0.465 12 Q N 1.045 120.866 119.800 0.036 0.000 2.119 12 Q HA -0.094 4.247 4.340 0.002 0.000 0.201 12 Q C 1.909 177.881 176.000 -0.048 0.000 0.972 12 Q CA 1.376 57.178 55.803 -0.000 0.000 0.847 12 Q CB -0.092 28.649 28.738 0.005 0.000 0.903 12 Q HN 0.193 nan 8.270 nan 0.000 0.433 13 K N -0.669 119.711 120.400 -0.033 0.000 2.063 13 K HA -0.063 4.258 4.320 0.002 0.000 0.208 13 K C 0.885 177.356 176.600 -0.215 0.000 1.048 13 K CA 1.091 57.347 56.287 -0.051 0.000 0.928 13 K CB -0.649 31.885 32.500 0.057 0.000 0.713 13 K HN 0.284 nan 8.250 nan 0.000 0.442 17 I N 1.837 122.406 120.570 -0.001 0.000 2.252 17 I HA -0.144 4.027 4.170 0.002 0.000 0.245 17 I C 2.531 178.667 176.117 0.032 0.000 1.102 17 I CA 1.475 62.776 61.300 0.002 0.000 1.385 17 I CB -0.087 37.894 38.000 -0.031 0.000 1.064 17 I HN 0.018 nan 8.210 nan 0.000 0.414 18 A N 0.298 123.153 122.820 0.059 0.000 1.883 18 A HA -0.308 4.014 4.320 0.002 0.000 0.217 18 A C 2.314 179.952 177.584 0.090 0.000 1.186 18 A CA 1.750 53.848 52.037 0.102 0.000 0.624 18 A CB -1.167 17.931 19.000 0.163 0.000 0.822 18 A HN 0.557 nan 8.150 nan 0.000 0.444 19 Y N 0.557 120.864 120.300 0.010 0.000 2.181 19 Y HA -0.202 4.350 4.550 0.002 0.000 0.288 19 Y C 2.355 178.243 175.900 -0.020 0.000 1.146 19 Y CA 2.119 60.213 58.100 -0.009 0.000 1.164 19 Y CB -0.132 38.319 38.460 -0.015 0.000 0.982 19 Y HN 0.451 nan 8.280 nan 0.000 0.515 20 E N -0.088 120.013 120.200 -0.165 0.000 2.085 20 E HA -0.227 4.124 4.350 0.002 0.000 0.194 20 E C 2.039 178.500 176.600 -0.231 0.000 0.994 20 E CA 1.303 57.569 56.400 -0.223 0.000 0.801 20 E CB -0.087 29.572 29.700 -0.068 0.000 0.743 20 E HN 0.556 nan 8.360 nan 0.000 0.453 21 E N 0.339 120.463 120.200 -0.127 0.000 2.110 21 E HA -0.155 4.196 4.350 0.002 0.000 0.193 21 E C 2.030 178.497 176.600 -0.221 0.000 0.988 21 E CA 0.930 57.276 56.400 -0.090 0.000 0.804 21 E CB -0.182 29.565 29.700 0.079 0.000 0.745 21 E HN 0.226 nan 8.360 nan 0.000 0.458 22 A N 1.460 124.162 122.820 -0.197 0.000 1.902 22 A HA -0.076 4.246 4.320 0.002 0.000 0.217 22 A C 2.421 179.838 177.584 -0.279 0.000 1.181 22 A CA 1.997 53.914 52.037 -0.200 0.000 0.623 22 A CB -0.536 18.378 19.000 -0.143 0.000 0.818 22 A HN 0.265 nan 8.150 nan 0.000 0.443 23 A N -0.537 122.021 122.820 -0.437 0.000 1.902 23 A HA -0.009 4.312 4.320 0.002 0.000 0.217 23 A C 2.128 179.592 177.584 -0.199 0.000 1.181 23 A CA 1.703 53.534 52.037 -0.344 0.000 0.623 23 A CB -0.589 18.110 19.000 -0.503 0.000 0.818 23 A HN 0.707 nan 8.150 nan 0.000 0.443 24 L N 0.173 121.226 121.223 -0.284 0.000 2.046 24 L HA 0.002 4.343 4.340 0.002 0.000 0.208 24 L C 2.364 179.015 176.870 -0.366 0.000 1.077 24 L CA 2.386 57.054 54.840 -0.287 0.000 0.747 24 L CB -1.137 40.732 42.059 -0.317 0.000 0.896 24 L HN 0.281 nan 8.230 nan 0.000 0.432 25 G N -1.732 106.712 108.800 -0.595 0.000 2.440 25 G HA2 -0.379 3.583 3.960 0.002 0.000 0.218 25 G HA3 -0.379 3.583 3.960 0.002 0.000 0.218 25 G C 1.569 176.418 174.900 -0.086 0.000 1.154 25 G CA 0.984 45.857 45.100 -0.379 0.000 0.767 25 G HN 0.518 nan 8.290 nan 0.000 0.552 26 Y N 1.521 121.711 120.300 -0.183 0.000 2.145 26 Y HA -0.072 4.480 4.550 0.002 0.000 0.286 26 Y C 2.773 178.639 175.900 -0.057 0.000 1.145 26 Y CA 1.942 59.985 58.100 -0.094 0.000 1.148 26 Y CB -0.109 38.297 38.460 -0.090 0.000 0.981 26 Y HN 0.137 nan 8.280 nan 0.000 0.507 27 K N -0.016 120.351 120.400 -0.056 0.000 2.211 27 K HA -0.161 4.161 4.320 0.002 0.000 0.203 27 K C 1.598 178.130 176.600 -0.112 0.000 1.050 27 K CA 1.582 57.805 56.287 -0.106 0.000 0.945 27 K CB -0.143 32.330 32.500 -0.045 0.000 0.732 27 K HN 0.488 nan 8.250 nan 0.000 0.451 28 E N -0.372 119.779 120.200 -0.081 0.000 2.502 28 E HA -0.009 4.343 4.350 0.002 0.000 0.194 28 E C 0.718 177.299 176.600 -0.032 0.000 1.062 28 E CA 0.308 56.690 56.400 -0.029 0.000 0.867 28 E CB 0.307 30.027 29.700 0.034 0.000 0.888 28 E HN 0.477 nan 8.360 nan 0.000 0.510 29 G N 0.855 109.593 108.800 -0.103 0.000 2.141 29 G HA2 -0.222 3.740 3.960 0.002 0.000 0.242 29 G HA3 -0.222 3.740 3.960 0.002 0.000 0.242 29 G C 0.367 175.247 174.900 -0.034 0.000 0.982 29 G CA -0.186 44.848 45.100 -0.111 0.000 0.662 29 G HN 0.493 nan 8.290 nan 0.000 0.527 30 G N -1.363 107.454 108.800 0.029 0.000 2.753 30 G HA2 0.691 4.652 3.960 0.002 0.000 0.285 30 G HA3 0.691 4.652 3.960 0.002 0.000 0.285 30 G C 0.110 174.963 174.900 -0.077 0.000 1.344 30 G CA -0.097 45.080 45.100 0.128 0.000 1.050 30 G HN 0.898 nan 8.290 nan 0.000 0.532 31 V N 2.116 121.939 119.914 -0.153 0.000 2.521 31 V HA 0.183 4.304 4.120 0.002 0.000 0.286 31 V C -1.463 174.421 176.094 -0.349 0.000 1.034 31 V CA -0.762 61.135 62.300 -0.671 0.000 1.045 31 V CB 1.263 32.911 31.823 -0.292 0.000 0.974 31 V HN 0.585 nan 8.190 nan 0.000 0.480 32 P HA 0.301 nan 4.420 nan 0.000 0.230 32 P C -0.551 176.667 177.300 -0.137 0.000 1.791 32 P CA 0.270 63.271 63.100 -0.164 0.000 1.020 32 P CB -0.134 31.488 31.700 -0.130 0.000 1.977 33 I N 0.893 121.414 120.570 -0.081 0.000 2.447 33 I HA 0.546 4.718 4.170 0.002 0.000 0.287 33 I C 0.606 176.750 176.117 0.045 0.000 1.023 33 I CA -0.548 60.737 61.300 -0.024 0.000 1.083 33 I CB 2.405 40.383 38.000 -0.037 0.000 1.245 33 I HN 0.102 nan 8.210 nan 0.000 0.434 34 G N 3.222 112.056 108.800 0.057 0.000 2.630 34 G HA2 0.885 4.847 3.960 0.002 0.000 0.296 34 G HA3 0.885 4.847 3.960 0.002 0.000 0.296 34 G C -0.944 174.022 174.900 0.111 0.000 1.285 34 G CA -0.853 44.305 45.100 0.096 0.000 0.958 34 G HN 0.814 nan 8.290 nan 0.000 0.479 35 G N -2.106 106.767 108.800 0.122 0.000 2.600 35 G HA2 0.714 4.676 3.960 0.002 0.000 0.293 35 G HA3 0.714 4.676 3.960 0.002 0.000 0.293 35 G C -0.993 173.992 174.900 0.140 0.000 1.408 35 G CA 0.198 45.386 45.100 0.146 0.000 0.782 35 G HN 1.999 nan 8.290 nan 0.000 0.482 36 C N -1.302 118.111 119.300 0.189 0.000 3.307 36 C HA 0.832 5.293 4.460 0.002 0.000 0.333 36 C C -1.733 173.399 174.990 0.237 0.000 1.291 36 C CA -0.991 58.125 59.018 0.163 0.000 1.273 36 C CB 0.773 28.574 27.740 0.102 0.000 1.580 36 C HN 1.179 nan 8.230 nan 0.000 0.481 37 L N 2.415 123.732 121.223 0.156 0.000 2.349 37 L HA 0.829 5.170 4.340 0.002 0.000 0.278 37 L C -0.743 176.191 176.870 0.107 0.000 0.996 37 L CA -0.641 54.285 54.840 0.144 0.000 0.825 37 L CB 1.126 43.232 42.059 0.079 0.000 1.243 37 L HN 0.796 nan 8.230 nan 0.000 0.412 38 I N 4.052 124.719 120.570 0.161 0.000 2.474 38 I HA 0.346 4.517 4.170 0.002 0.000 0.294 38 I C -0.306 175.803 176.117 -0.012 0.000 1.005 38 I CA -0.885 60.447 61.300 0.055 0.000 1.113 38 I CB 1.879 39.960 38.000 0.135 0.000 1.289 38 I HN 0.585 nan 8.210 nan 0.000 0.436 39 N N 5.060 123.685 118.700 -0.125 0.000 2.420 39 N HA 0.070 4.811 4.740 0.002 0.000 0.262 39 N C 0.559 175.983 175.510 -0.143 0.000 1.144 39 N CA 0.166 53.143 53.050 -0.122 0.000 0.952 39 N CB 0.542 38.936 38.487 -0.156 0.000 1.081 39 N HN 0.443 nan 8.380 nan 0.000 0.480 40 N N 3.548 122.249 118.700 0.003 0.000 2.364 40 N HA -0.105 4.636 4.740 0.002 0.000 0.183 40 N C 0.892 176.517 175.510 0.192 0.000 1.022 40 N CA 0.896 54.035 53.050 0.147 0.000 0.883 40 N CB 0.186 38.782 38.487 0.182 0.000 0.965 40 N HN 0.624 nan 8.380 nan 0.000 0.438 41 K N 0.409 120.851 120.400 0.071 0.000 2.057 41 K HA -0.109 4.212 4.320 0.002 0.000 0.206 41 K C 0.645 177.305 176.600 0.100 0.000 1.050 41 K CA 1.548 57.888 56.287 0.087 0.000 0.935 41 K CB 0.061 32.578 32.500 0.027 0.000 0.715 41 K HN 0.327 nan 8.250 nan 0.000 0.439 42 D N -2.550 117.815 120.400 -0.059 0.000 2.525 42 D HA 0.082 4.723 4.640 0.002 0.000 0.231 42 D C 0.912 176.837 176.300 -0.626 0.000 1.216 42 D CA 0.519 54.448 54.000 -0.118 0.000 0.813 42 D CB 0.556 41.298 40.800 -0.096 0.000 1.108 42 D HN 0.198 nan 8.370 nan 0.000 0.524 43 G N 0.352 108.408 108.800 -1.239 0.000 2.179 43 G HA2 -0.281 3.680 3.960 0.002 0.000 0.260 43 G HA3 -0.281 3.680 3.960 0.002 0.000 0.260 43 G C 0.293 174.645 174.900 -0.915 0.000 0.977 43 G CA 0.294 44.101 45.100 -2.156 0.000 0.641 43 G HN 0.410 nan 8.290 nan 0.000 0.533 44 S N -0.263 115.118 115.700 -0.531 0.000 2.549 44 S HA 0.396 4.868 4.470 0.002 0.000 0.283 44 S C 0.760 175.221 174.600 -0.231 0.000 1.320 44 S CA -0.176 57.843 58.200 -0.300 0.000 1.058 44 S CB 1.746 64.823 63.200 -0.205 0.000 0.882 44 S HN 0.624 nan 8.310 nan 0.000 0.498 45 V N 6.146 125.962 119.914 -0.162 0.000 2.405 45 V HA 0.094 4.216 4.120 0.002 0.000 0.264 45 V C 1.201 177.246 176.094 -0.082 0.000 1.048 45 V CA 0.050 62.290 62.300 -0.101 0.000 0.966 45 V CB 0.284 32.063 31.823 -0.073 0.000 1.015 45 V HN 0.833 nan 8.190 nan 0.000 0.477 46 L N 4.196 125.374 121.223 -0.075 0.000 2.217 46 L HA 0.295 4.637 4.340 0.002 0.000 0.211 46 L C 1.134 177.971 176.870 -0.054 0.000 1.107 46 L CA 1.110 55.901 54.840 -0.082 0.000 0.783 46 L CB -0.184 41.810 42.059 -0.108 0.000 0.919 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 G N -0.075 108.710 108.800 -0.025 0.000 2.387 47 G HA2 0.487 4.449 3.960 0.002 0.000 0.294 47 G HA3 0.487 4.449 3.960 0.002 0.000 0.294 47 G C -1.687 173.224 174.900 0.019 0.000 1.509 47 G CA -0.868 44.228 45.100 -0.007 0.000 0.806 47 G HN 0.099 nan 8.290 nan 0.000 0.546 48 R N -0.554 119.961 120.500 0.024 0.000 2.707 48 R HA 0.895 5.237 4.340 0.002 0.000 0.272 48 R C -0.277 176.050 176.300 0.044 0.000 1.011 48 R CA -0.643 55.484 56.100 0.046 0.000 0.893 48 R CB 1.948 32.273 30.300 0.043 0.000 1.233 48 R HN 1.829 nan 8.270 nan 0.000 0.464 49 G N 0.787 109.627 108.800 0.067 0.000 2.550 49 G HA2 0.495 4.457 3.960 0.002 0.000 0.293 49 G HA3 0.495 4.457 3.960 0.002 0.000 0.293 49 G C -1.714 173.248 174.900 0.103 0.000 1.402 49 G CA -0.728 44.389 45.100 0.028 0.000 0.784 49 G HN 0.911 nan 8.290 nan 0.000 0.482 50 H N -0.795 118.288 119.070 0.021 0.000 2.977 50 H HA 0.542 5.099 4.556 0.002 0.000 0.350 50 H C -0.309 175.033 175.328 0.023 0.000 1.238 50 H CA -0.828 55.228 56.048 0.014 0.000 1.124 50 H CB 1.131 30.890 29.762 -0.005 0.000 1.866 50 H HN 0.568 nan 8.280 nan 0.000 0.550 54 F N 2.035 122.021 119.950 0.061 0.000 2.335 54 F HA 0.169 4.697 4.527 0.002 0.000 0.296 54 F C 2.158 177.985 175.800 0.045 0.000 1.091 54 F CA 0.999 59.035 58.000 0.061 0.000 1.399 54 F CB 0.024 39.074 39.000 0.082 0.000 1.067 54 F HN 0.086 nan 8.300 nan 0.000 0.520 55 Q N 0.469 120.377 119.800 0.180 0.000 2.119 55 Q HA -0.112 4.230 4.340 0.002 0.000 0.201 55 Q C 1.356 177.390 176.000 0.057 0.000 0.972 55 Q CA 1.502 57.373 55.803 0.115 0.000 0.847 55 Q CB -0.136 28.664 28.738 0.103 0.000 0.903 55 Q HN 0.295 nan 8.270 nan 0.000 0.433 56 K N -1.621 118.792 120.400 0.021 0.000 2.447 56 K HA 0.279 4.600 4.320 0.002 0.000 0.205 56 K C 0.110 176.695 176.600 -0.026 0.000 1.059 56 K CA 0.368 56.653 56.287 -0.003 0.000 1.065 56 K CB 1.331 33.822 32.500 -0.015 0.000 0.885 56 K HN 0.222 nan 8.250 nan 0.000 0.545 57 G N 2.413 111.182 108.800 -0.052 0.000 2.273 57 G HA2 -0.267 3.694 3.960 0.002 0.000 0.280 57 G HA3 -0.267 3.694 3.960 0.002 0.000 0.280 57 G C -0.201 174.645 174.900 -0.089 0.000 1.047 57 G CA 0.687 45.737 45.100 -0.084 0.000 0.869 57 G HN 0.272 nan 8.290 nan 0.000 0.502 58 S N -0.615 115.025 115.700 -0.099 0.000 2.457 58 S HA 0.719 5.190 4.470 0.002 0.000 0.289 58 S C 1.281 175.828 174.600 -0.089 0.000 1.163 58 S CA 0.587 58.740 58.200 -0.077 0.000 1.078 58 S CB 1.294 64.462 63.200 -0.053 0.000 0.987 58 S HN 1.482 nan 8.310 nan 0.000 0.482 59 A N 3.444 126.217 122.820 -0.079 0.000 2.178 59 A HA 0.152 4.473 4.320 0.002 0.000 0.211 59 A C 1.803 179.323 177.584 -0.107 0.000 1.157 59 A CA 1.035 53.022 52.037 -0.083 0.000 0.780 59 A CB -0.409 18.546 19.000 -0.074 0.000 0.828 59 A HN 0.932 nan 8.150 nan 0.000 0.476 60 T N -3.653 110.842 114.554 -0.098 0.000 2.959 60 T HA 0.315 4.667 4.350 0.002 0.000 0.254 60 T C 0.592 175.231 174.700 -0.103 0.000 1.003 60 T CA -0.132 61.884 62.100 -0.139 0.000 0.950 60 T CB -0.374 68.434 68.868 -0.101 0.000 1.090 60 T HN 0.124 nan 8.240 nan 0.000 0.503 61 L N 2.980 124.184 121.223 -0.033 0.000 2.416 61 L HA 0.302 4.644 4.340 0.002 0.000 0.243 61 L C 0.610 177.545 176.870 0.109 0.000 1.373 61 L CA -0.381 54.468 54.840 0.015 0.000 1.227 61 L CB -0.825 41.228 42.059 -0.008 0.000 1.428 61 L HN 0.391 nan 8.230 nan 0.000 0.425 62 H N -0.195 118.867 119.070 -0.013 0.000 2.730 62 H HA -0.000 4.557 4.556 0.002 0.000 0.376 62 H C 1.285 176.623 175.328 0.017 0.000 1.299 62 H CA -0.052 55.997 56.048 0.001 0.000 1.447 62 H CB 1.213 30.978 29.762 0.005 0.000 1.493 62 H HN 0.510 nan 8.280 nan 0.000 0.619 63 G N 0.992 109.869 108.800 0.127 0.000 2.469 63 G HA2 -0.301 3.660 3.960 0.002 0.000 0.219 63 G HA3 -0.301 3.660 3.960 0.002 0.000 0.219 63 G C 1.285 176.248 174.900 0.105 0.000 1.150 63 G CA 1.117 46.276 45.100 0.099 0.000 0.763 63 G HN 0.605 nan 8.290 nan 0.000 0.561 64 E N 0.163 120.439 120.200 0.126 0.000 2.072 64 E HA -0.029 4.322 4.350 0.002 0.000 0.191 64 E C 2.549 179.209 176.600 0.101 0.000 0.985 64 E CA 0.561 57.030 56.400 0.115 0.000 0.801 64 E CB -0.108 29.666 29.700 0.124 0.000 0.750 64 E HN 0.331 nan 8.360 nan 0.000 0.452 65 I N 0.516 121.148 120.570 0.103 0.000 2.252 65 I HA -0.195 3.976 4.170 0.002 0.000 0.245 65 I C 2.362 178.511 176.117 0.053 0.000 1.102 65 I CA 1.158 62.501 61.300 0.071 0.000 1.385 65 I CB -1.264 36.758 38.000 0.038 0.000 1.064 65 I HN 0.102 nan 8.210 nan 0.000 0.414 66 S N 0.273 115.999 115.700 0.044 0.000 2.382 66 S HA -0.169 4.302 4.470 0.002 0.000 0.228 66 S C 2.101 176.708 174.600 0.011 0.000 1.027 66 S CA 2.128 60.331 58.200 0.005 0.000 0.991 66 S CB -0.214 62.966 63.200 -0.034 0.000 0.823 66 S HN 0.466 nan 8.310 nan 0.000 0.469 67 T N 2.783 117.360 114.554 0.039 0.000 2.684 67 T HA -0.013 4.338 4.350 0.002 0.000 0.267 67 T C 1.711 176.440 174.700 0.048 0.000 1.036 67 T CA 1.590 63.719 62.100 0.049 0.000 1.148 67 T CB -0.424 68.491 68.868 0.078 0.000 0.863 67 T HN 0.339 nan 8.240 nan 0.000 0.436 68 L N 0.568 121.829 121.223 0.064 0.000 2.083 68 L HA -0.086 4.255 4.340 0.002 0.000 0.209 68 L C 2.755 179.658 176.870 0.054 0.000 1.083 68 L CA 1.254 56.136 54.840 0.070 0.000 0.752 68 L CB -0.474 41.641 42.059 0.093 0.000 0.899 68 L HN 0.232 nan 8.230 nan 0.000 0.433 69 E N 0.909 121.136 120.200 0.045 0.000 2.110 69 E HA -0.208 4.143 4.350 0.002 0.000 0.193 69 E C 1.753 178.361 176.600 0.014 0.000 0.988 69 E CA 1.547 57.966 56.400 0.032 0.000 0.804 69 E CB -0.128 29.583 29.700 0.018 0.000 0.745 69 E HN 0.462 nan 8.360 nan 0.000 0.458 70 N N -1.130 117.573 118.700 0.005 0.000 2.459 70 N HA -0.100 4.641 4.740 0.002 0.000 0.181 70 N C 1.163 176.668 175.510 -0.009 0.000 1.046 70 N CA 0.666 53.712 53.050 -0.006 0.000 0.904 70 N CB -0.037 38.443 38.487 -0.011 0.000 0.964 70 N HN 0.242 nan 8.380 nan 0.000 0.444 71 C N 0.575 119.871 119.300 -0.006 0.000 2.468 71 C HA 0.186 4.647 4.460 0.002 0.000 0.277 71 C C 1.510 176.477 174.990 -0.040 0.000 1.400 71 C CA 0.283 59.282 59.018 -0.032 0.000 1.770 71 C CB -1.508 26.206 27.740 -0.044 0.000 1.905 71 C HN 0.633 nan 8.230 nan 0.000 0.519 72 G N 0.234 109.026 108.800 -0.013 0.000 2.796 72 G HA2 -0.176 3.785 3.960 0.002 0.000 0.571 72 G HA3 -0.176 3.785 3.960 0.002 0.000 0.571 72 G C -0.584 174.317 174.900 0.002 0.000 1.370 72 G CA -0.862 44.234 45.100 -0.007 0.000 0.856 72 G HN 0.525 nan 8.290 nan 0.000 0.538 73 R N -0.787 119.722 120.500 0.015 0.000 2.489 73 R HA 0.494 4.836 4.340 0.002 0.000 0.287 73 R C 0.302 176.599 176.300 -0.006 0.000 1.053 73 R CA 0.230 56.353 56.100 0.038 0.000 1.036 73 R CB 0.188 30.513 30.300 0.042 0.000 0.966 73 R HN 0.450 nan 8.270 nan 0.000 0.432 74 L N 1.405 122.629 121.223 0.003 0.000 2.393 74 L HA 0.316 4.657 4.340 0.002 0.000 0.260 74 L C -0.266 176.599 176.870 -0.009 0.000 1.002 74 L CA -1.240 53.534 54.840 -0.110 0.000 0.818 74 L CB 2.123 43.912 42.059 -0.450 0.000 1.369 74 L HN 0.477 nan 8.230 nan 0.000 0.412 75 E N 0.699 120.872 120.200 -0.045 0.000 2.414 75 E HA 0.103 4.454 4.350 0.002 0.000 0.263 75 E C 1.105 177.750 176.600 0.074 0.000 1.000 75 E CA 0.820 57.232 56.400 0.020 0.000 0.914 75 E CB 1.569 31.262 29.700 -0.012 0.000 0.948 75 E HN 0.620 nan 8.360 nan 0.000 0.444 76 G N 4.674 113.581 108.800 0.178 0.000 2.505 76 G HA2 -0.343 3.618 3.960 0.002 0.000 0.220 76 G HA3 -0.343 3.618 3.960 0.002 0.000 0.220 76 G C 1.175 176.219 174.900 0.241 0.000 1.145 76 G CA 1.020 46.298 45.100 0.297 0.000 0.761 76 G HN 0.608 nan 8.290 nan 0.000 0.571 77 K N -0.178 120.290 120.400 0.115 0.000 2.209 77 K HA -0.007 4.315 4.320 0.002 0.000 0.204 77 K C 2.556 179.178 176.600 0.037 0.000 1.048 77 K CA 0.764 57.096 56.287 0.075 0.000 0.940 77 K CB -0.157 32.366 32.500 0.039 0.000 0.729 77 K HN 0.256 nan 8.250 nan 0.000 0.451 78 V N 0.549 120.438 119.914 -0.042 0.000 2.287 78 V HA -0.277 3.844 4.120 0.002 0.000 0.248 78 V C 1.748 177.767 176.094 -0.124 0.000 1.053 78 V CA 1.765 63.974 62.300 -0.151 0.000 1.027 78 V CB -0.629 30.998 31.823 -0.326 0.000 0.646 78 V HN 0.262 nan 8.190 nan 0.000 0.447 79 Y N 0.477 120.760 120.300 -0.028 0.000 2.333 79 Y HA -0.120 4.431 4.550 0.002 0.000 0.290 79 Y C 2.343 178.256 175.900 0.022 0.000 1.144 79 Y CA 0.846 58.935 58.100 -0.019 0.000 1.228 79 Y CB -0.381 38.072 38.460 -0.012 0.000 0.985 79 Y HN 0.164 nan 8.280 nan 0.000 0.542 80 K N -0.246 120.263 120.400 0.182 0.000 2.442 80 K HA -0.118 4.203 4.320 0.002 0.000 0.198 80 K C 0.060 176.704 176.600 0.074 0.000 1.042 80 K CA 0.935 57.291 56.287 0.115 0.000 0.958 80 K CB -0.046 32.505 32.500 0.086 0.000 0.766 80 K HN 0.242 nan 8.250 nan 0.000 0.474 81 D N 1.088 121.525 120.400 0.062 0.000 2.938 81 D HA 0.047 4.689 4.640 0.002 0.000 0.369 81 D C -0.830 175.499 176.300 0.048 0.000 1.301 81 D CA -0.127 53.903 54.000 0.050 0.000 0.805 81 D CB 0.379 41.202 40.800 0.039 0.000 1.161 81 D HN 0.098 nan 8.370 nan 0.000 0.474 82 T N -3.033 111.560 114.554 0.064 0.000 2.907 82 T HA 0.762 5.114 4.350 0.002 0.000 0.290 82 T C -0.098 174.639 174.700 0.062 0.000 1.066 82 T CA -0.621 61.515 62.100 0.060 0.000 1.012 82 T CB 2.099 71.003 68.868 0.059 0.000 1.184 82 T HN -0.134 nan 8.240 nan 0.000 0.522 83 T N 1.790 116.372 114.554 0.045 0.000 2.841 83 T HA 0.558 4.910 4.350 0.002 0.000 0.285 83 T C -1.190 173.417 174.700 -0.155 0.000 0.991 83 T CA -0.574 61.471 62.100 -0.091 0.000 0.966 83 T CB 1.264 70.023 68.868 -0.182 0.000 0.962 83 T HN 0.665 nan 8.240 nan 0.000 0.438 84 L N 4.381 125.494 121.223 -0.183 0.000 2.275 84 L HA 0.563 4.905 4.340 0.002 0.000 0.288 84 L C -1.519 175.196 176.870 -0.258 0.000 1.046 84 L CA -0.461 54.324 54.840 -0.091 0.000 0.805 84 L CB 0.172 42.235 42.059 0.007 0.000 1.193 84 L HN 0.583 nan 8.230 nan 0.000 0.426 85 Y N 3.101 123.449 120.300 0.080 0.000 2.330 85 Y HA 0.610 5.162 4.550 0.002 0.000 0.336 85 Y C 0.552 176.501 175.900 0.082 0.000 1.036 85 Y CA -0.375 57.774 58.100 0.082 0.000 1.125 85 Y CB 1.946 40.455 38.460 0.081 0.000 1.194 85 Y HN 0.602 nan 8.280 nan 0.000 0.469 86 T N 0.352 115.019 114.554 0.188 0.000 2.916 86 T HA 0.210 4.562 4.350 0.002 0.000 0.298 86 T C 0.816 175.606 174.700 0.149 0.000 1.031 86 T CA -0.277 61.915 62.100 0.154 0.000 0.993 86 T CB 0.972 69.913 68.868 0.122 0.000 1.045 86 T HN 0.778 nan 8.240 nan 0.000 0.454 87 T N 2.572 117.206 114.554 0.133 0.000 3.035 87 T HA 0.174 4.526 4.350 0.002 0.000 0.268 87 T C 0.497 175.258 174.700 0.103 0.000 1.109 87 T CA 0.405 62.578 62.100 0.122 0.000 1.119 87 T CB -0.144 68.791 68.868 0.113 0.000 0.900 87 T HN 0.335 nan 8.240 nan 0.000 0.503 88 L N 0.585 121.876 121.223 0.113 0.000 2.422 88 L HA 0.630 4.972 4.340 0.002 0.000 0.264 88 L C -0.209 176.781 176.870 0.200 0.000 0.984 88 L CA -0.785 54.143 54.840 0.147 0.000 0.819 88 L CB 2.267 44.405 42.059 0.133 0.000 1.330 88 L HN 0.036 nan 8.230 nan 0.000 0.410 89 S N 5.241 121.082 115.700 0.234 0.000 2.575 89 S HA 0.216 4.688 4.470 0.002 0.000 0.295 89 S C -2.270 172.526 174.600 0.327 0.000 1.267 89 S CA -0.682 57.648 58.200 0.218 0.000 1.074 89 S CB 0.083 63.371 63.200 0.147 0.000 0.829 89 S HN 0.490 nan 8.310 nan 0.000 0.497 90 P HA 0.129 nan 4.420 nan 0.000 0.268 90 P C 0.542 178.058 177.300 0.360 0.000 1.205 90 P CA -0.546 62.716 63.100 0.271 0.000 0.771 90 P CB -0.058 31.740 31.700 0.164 0.000 0.858 91 C N 2.632 122.190 119.300 0.430 0.000 2.640 91 C HA 0.303 4.765 4.460 0.002 0.000 0.330 91 C C 0.816 175.946 174.990 0.233 0.000 1.416 91 C CA -0.587 58.694 59.018 0.437 0.000 2.396 91 C CB -0.444 27.534 27.740 0.396 0.000 2.330 91 C HN 0.533 nan 8.230 nan 0.000 0.704 95 T N 1.220 115.822 114.554 0.080 0.000 2.684 95 T HA -0.060 4.292 4.350 0.002 0.000 0.267 95 T C 1.876 176.584 174.700 0.013 0.000 1.036 95 T CA 2.347 64.475 62.100 0.046 0.000 1.148 95 T CB -0.562 68.368 68.868 0.103 0.000 0.863 95 T HN 0.710 nan 8.240 nan 0.000 0.436 96 G N 0.869 109.695 108.800 0.043 0.000 2.422 96 G HA2 -0.049 3.912 3.960 0.002 0.000 0.218 96 G HA3 -0.049 3.912 3.960 0.002 0.000 0.218 96 G C 1.800 176.681 174.900 -0.032 0.000 1.146 96 G CA 0.942 46.055 45.100 0.022 0.000 0.769 96 G HN 0.584 nan 8.290 nan 0.000 0.547 97 A N 0.791 123.599 122.820 -0.019 0.000 1.902 97 A HA 0.057 4.379 4.320 0.002 0.000 0.217 97 A C 2.388 179.979 177.584 0.011 0.000 1.181 97 A CA 1.254 53.282 52.037 -0.014 0.000 0.623 97 A CB -0.347 18.684 19.000 0.051 0.000 0.818 97 A HN 0.369 nan 8.150 nan 0.000 0.443 98 I N -0.075 120.491 120.570 -0.007 0.000 2.226 98 I HA -0.175 3.996 4.170 0.002 0.000 0.245 98 I C 1.170 177.244 176.117 -0.072 0.000 1.100 98 I CA 0.596 61.877 61.300 -0.033 0.000 1.374 98 I CB -0.335 37.594 38.000 -0.117 0.000 1.057 98 I HN 0.274 nan 8.210 nan 0.000 0.413 102 G N 1.788 110.685 108.800 0.162 0.000 2.221 102 G HA2 -0.318 3.643 3.960 0.002 0.000 0.265 102 G HA3 -0.318 3.643 3.960 0.002 0.000 0.265 102 G C 0.053 175.080 174.900 0.213 0.000 1.041 102 G CA 0.326 45.538 45.100 0.187 0.000 0.807 102 G HN 0.341 nan 8.290 nan 0.000 0.502 103 I N 1.624 122.350 120.570 0.260 0.000 2.494 103 I HA 0.090 4.261 4.170 0.002 0.000 0.289 103 I C 0.147 176.420 176.117 0.259 0.000 1.106 103 I CA -1.611 59.820 61.300 0.219 0.000 1.369 103 I CB 1.046 39.151 38.000 0.175 0.000 1.410 103 I HN 0.024 nan 8.210 nan 0.000 0.523 104 P HA -0.115 nan 4.420 nan 0.000 0.220 104 P C 0.112 177.480 177.300 0.113 0.000 1.148 104 P CA 1.288 64.426 63.100 0.064 0.000 0.803 104 P CB 0.344 32.048 31.700 0.005 0.000 0.782 105 R N -1.155 119.399 120.500 0.090 0.000 2.621 105 R HA 0.541 4.882 4.340 0.002 0.000 0.292 105 R C -1.144 175.142 176.300 -0.023 0.000 0.969 105 R CA -0.625 55.495 56.100 0.034 0.000 0.887 105 R CB 1.943 32.239 30.300 -0.007 0.000 1.180 105 R HN 0.004 nan 8.270 nan 0.000 0.450 106 C N 3.555 122.836 119.300 -0.032 0.000 2.346 106 C HA 0.554 5.015 4.460 0.002 0.000 0.326 106 C C -0.558 174.383 174.990 -0.083 0.000 1.224 106 C CA -0.373 58.601 59.018 -0.073 0.000 1.408 106 C CB 0.623 28.349 27.740 -0.024 0.000 2.089 106 C HN 0.612 nan 8.230 nan 0.000 0.456 107 V N 7.217 127.028 119.914 -0.171 0.000 2.370 107 V HA 0.464 4.585 4.120 0.002 0.000 0.283 107 V C -0.041 176.075 176.094 0.037 0.000 1.023 107 V CA -0.299 61.961 62.300 -0.067 0.000 0.857 107 V CB 1.533 33.297 31.823 -0.098 0.000 0.985 107 V HN 0.715 nan 8.190 nan 0.000 0.443 108 V N 4.496 124.451 119.914 0.068 0.000 2.398 108 V HA 0.437 4.559 4.120 0.002 0.000 0.286 108 V C 1.347 177.499 176.094 0.097 0.000 1.026 108 V CA 0.350 62.704 62.300 0.089 0.000 0.868 108 V CB 1.323 33.191 31.823 0.076 0.000 0.982 108 V HN 0.916 nan 8.190 nan 0.000 0.443 109 G N 4.480 113.345 108.800 0.108 0.000 2.459 109 G HA2 -0.039 3.923 3.960 0.002 0.000 0.217 109 G HA3 -0.039 3.923 3.960 0.002 0.000 0.217 109 G C 0.327 175.264 174.900 0.061 0.000 1.183 109 G CA 1.334 46.486 45.100 0.087 0.000 0.776 109 G HN 0.856 nan 8.290 nan 0.000 0.552 110 E N -1.677 118.564 120.200 0.069 0.000 2.423 110 E HA 0.432 4.783 4.350 0.002 0.000 0.280 110 E C -1.020 175.629 176.600 0.081 0.000 1.030 110 E CA -0.918 55.517 56.400 0.057 0.000 0.812 110 E CB 0.741 30.463 29.700 0.037 0.000 1.313 110 E HN 0.115 nan 8.360 nan 0.000 0.456 111 N N 0.599 119.340 118.700 0.068 0.000 2.377 111 N HA 0.137 4.879 4.740 0.002 0.000 0.259 111 N C -0.327 175.220 175.510 0.062 0.000 1.332 111 N CA -0.259 52.836 53.050 0.075 0.000 0.877 111 N CB 0.567 39.081 38.487 0.045 0.000 1.299 111 N HN 0.258 nan 8.380 nan 0.000 0.501 112 V N 0.573 120.525 119.914 0.062 0.000 2.500 112 V HA 0.041 4.162 4.120 0.002 0.000 0.243 112 V C 1.510 177.652 176.094 0.081 0.000 1.039 112 V CA 1.315 63.646 62.300 0.053 0.000 1.053 112 V CB -0.586 31.255 31.823 0.030 0.000 0.695 112 V HN 0.341 nan 8.190 nan 0.000 0.463 113 N N -1.150 117.604 118.700 0.091 0.000 2.457 113 N HA 0.090 4.831 4.740 0.002 0.000 0.180 113 N C -0.213 175.489 175.510 0.320 0.000 1.050 113 N CA 0.531 53.645 53.050 0.106 0.000 0.906 113 N CB 0.406 38.869 38.487 -0.039 0.000 0.968 113 N HN 0.449 nan 8.380 nan 0.000 0.445 114 F N 0.137 120.176 119.950 0.149 0.000 2.690 114 F HA 0.388 4.916 4.527 0.003 0.000 0.311 114 F C -1.877 174.022 175.800 0.164 0.000 1.111 114 F CA -0.979 57.169 58.000 0.247 0.000 1.003 114 F CB 1.248 40.502 39.000 0.423 0.000 1.283 114 F HN -0.409 nan 8.300 nan 0.000 0.442 115 K N 3.714 123.638 120.400 -0.794 0.000 2.561 115 K HA 0.592 4.914 4.320 0.002 0.000 0.254 115 K C -1.548 174.573 176.600 -0.798 0.000 0.942 115 K CA -0.424 55.505 56.287 -0.596 0.000 0.818 115 K CB 1.918 34.292 32.500 -0.210 0.000 1.306 115 K HN 0.827 nan 8.250 nan 0.000 0.435 116 S N 2.016 117.391 115.700 -0.542 0.000 2.786 116 S HA 0.400 4.871 4.470 0.002 0.000 0.307 116 S C 0.608 175.138 174.600 -0.117 0.000 1.121 116 S CA -0.747 57.278 58.200 -0.291 0.000 0.975 116 S CB 1.463 64.619 63.200 -0.074 0.000 1.220 116 S HN 0.666 nan 8.310 nan 0.000 0.550 117 K N -0.068 120.296 120.400 -0.061 0.000 2.504 117 K HA 0.063 4.384 4.320 0.002 0.000 0.195 117 K C 1.941 178.559 176.600 0.030 0.000 1.036 117 K CA 0.748 57.019 56.287 -0.027 0.000 0.984 117 K CB -0.689 31.781 32.500 -0.050 0.000 0.788 117 K HN 0.764 nan 8.250 nan 0.000 0.488 118 G N 1.476 110.305 108.800 0.047 0.000 2.422 118 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 118 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 118 G C 1.280 176.245 174.900 0.109 0.000 1.146 118 G CA 0.524 45.697 45.100 0.120 0.000 0.769 118 G HN 0.363 nan 8.290 nan 0.000 0.547 119 E N 0.087 120.323 120.200 0.061 0.000 2.070 119 E HA -0.228 4.123 4.350 0.002 0.000 0.197 119 E C 2.355 178.989 176.600 0.056 0.000 1.004 119 E CA 1.495 57.923 56.400 0.048 0.000 0.805 119 E CB -0.020 29.695 29.700 0.025 0.000 0.744 119 E HN 0.306 nan 8.360 nan 0.000 0.451 120 K N -0.325 120.114 120.400 0.066 0.000 2.167 120 K HA -0.141 4.180 4.320 0.002 0.000 0.203 120 K C 1.889 178.564 176.600 0.126 0.000 1.052 120 K CA 0.926 57.259 56.287 0.076 0.000 0.956 120 K CB -0.613 31.924 32.500 0.062 0.000 0.735 120 K HN 0.173 nan 8.250 nan 0.000 0.451 121 Y N 1.042 121.343 120.300 0.001 0.000 2.224 121 Y HA -0.122 4.429 4.550 0.002 0.000 0.289 121 Y C 1.492 177.400 175.900 0.012 0.000 1.146 121 Y CA 1.485 59.588 58.100 0.004 0.000 1.182 121 Y CB -0.228 38.229 38.460 -0.005 0.000 0.983 121 Y HN 0.013 nan 8.280 nan 0.000 0.524 122 L N -0.353 120.861 121.223 -0.014 0.000 2.042 122 L HA -0.315 4.026 4.340 0.002 0.000 0.210 122 L C 2.456 179.329 176.870 0.004 0.000 1.076 122 L CA 1.874 56.651 54.840 -0.105 0.000 0.749 122 L CB -0.572 41.440 42.059 -0.078 0.000 0.893 122 L HN 0.271 nan 8.230 nan 0.000 0.432 123 Q N -0.976 118.838 119.800 0.022 0.000 2.079 123 Q HA -0.159 4.183 4.340 0.002 0.000 0.200 123 Q C 2.178 178.182 176.000 0.007 0.000 0.974 123 Q CA 1.934 57.755 55.803 0.032 0.000 0.840 123 Q CB -0.245 28.514 28.738 0.034 0.000 0.898 123 Q HN 0.444 nan 8.270 nan 0.000 0.430 124 T N 0.811 115.360 114.554 -0.008 0.000 2.759 124 T HA -0.104 4.248 4.350 0.002 0.000 0.269 124 T C 1.474 176.126 174.700 -0.080 0.000 1.042 124 T CA 0.971 63.059 62.100 -0.020 0.000 1.140 124 T CB -0.029 68.862 68.868 0.037 0.000 0.864 124 T HN 0.123 nan 8.240 nan 0.000 0.455 125 R N 0.490 120.894 120.500 -0.159 0.000 2.319 125 R HA 0.232 4.574 4.340 0.002 0.000 0.204 125 R C 1.710 178.000 176.300 -0.017 0.000 0.954 125 R CA 0.560 56.585 56.100 -0.124 0.000 1.066 125 R CB -0.404 29.752 30.300 -0.240 0.000 0.991 125 R HN 0.571 nan 8.270 nan 0.000 0.486 126 G N 0.708 109.497 108.800 -0.018 0.000 2.157 126 G HA2 -0.221 3.740 3.960 0.002 0.000 0.239 126 G HA3 -0.221 3.740 3.960 0.002 0.000 0.239 126 G C 0.070 174.884 174.900 -0.142 0.000 0.982 126 G CA -0.188 44.861 45.100 -0.085 0.000 0.650 126 G HN 0.435 nan 8.290 nan 0.000 0.527 127 H N 0.381 119.419 119.070 -0.054 0.000 2.508 127 H HA 0.468 5.025 4.556 0.002 0.000 0.358 127 H C 0.090 175.404 175.328 -0.023 0.000 1.212 127 H CA 0.045 56.073 56.048 -0.035 0.000 1.356 127 H CB 1.449 31.187 29.762 -0.039 0.000 1.525 127 H HN 0.426 nan 8.280 nan 0.000 0.578 128 E N 1.512 121.770 120.200 0.096 0.000 2.197 128 E HA 0.343 4.695 4.350 0.002 0.000 0.281 128 E C -1.344 175.290 176.600 0.057 0.000 0.995 128 E CA -0.669 55.764 56.400 0.055 0.000 0.808 128 E CB 0.967 30.686 29.700 0.031 0.000 1.093 128 E HN 0.190 nan 8.360 nan 0.000 0.394 129 V N 5.025 124.964 119.914 0.043 0.000 2.448 129 V HA 0.334 4.455 4.120 0.002 0.000 0.295 129 V C -0.496 175.615 176.094 0.028 0.000 1.025 129 V CA -0.807 61.512 62.300 0.032 0.000 0.859 129 V CB 1.741 33.584 31.823 0.034 0.000 0.988 129 V HN 0.521 nan 8.190 nan 0.000 0.431 130 V N 5.456 125.385 119.914 0.025 0.000 2.448 130 V HA 0.485 4.607 4.120 0.002 0.000 0.295 130 V C -0.318 175.800 176.094 0.040 0.000 1.025 130 V CA -0.619 61.700 62.300 0.032 0.000 0.859 130 V CB 2.031 33.876 31.823 0.037 0.000 0.988 130 V HN 0.595 nan 8.190 nan 0.000 0.431 131 V N 5.805 125.743 119.914 0.039 0.000 2.357 131 V HA 0.242 4.364 4.120 0.002 0.000 0.284 131 V C 0.760 176.878 176.094 0.041 0.000 1.018 131 V CA -0.157 62.169 62.300 0.043 0.000 0.841 131 V CB 1.567 33.412 31.823 0.037 0.000 0.991 131 V HN 0.705 nan 8.190 nan 0.000 0.437 132 V N 2.317 122.260 119.914 0.049 0.000 2.788 132 V HA -0.003 4.118 4.120 0.002 0.000 0.251 132 V C 1.194 177.302 176.094 0.023 0.000 1.068 132 V CA 1.175 63.500 62.300 0.041 0.000 1.090 132 V CB -0.639 31.218 31.823 0.056 0.000 0.710 132 V HN 1.135 nan 8.190 nan 0.000 0.467 133 D N 1.258 121.671 120.400 0.023 0.000 2.746 133 D HA -0.178 4.463 4.640 0.002 0.000 0.241 133 D C -0.145 176.151 176.300 -0.008 0.000 1.140 133 D CA 0.529 54.535 54.000 0.010 0.000 0.707 133 D CB -1.093 39.711 40.800 0.007 0.000 1.034 133 D HN 0.529 nan 8.370 nan 0.000 0.423 134 D N 0.921 121.314 120.400 -0.011 0.000 2.338 134 D HA 0.013 4.655 4.640 0.002 0.000 0.255 134 D C 1.232 177.488 176.300 -0.074 0.000 1.237 134 D CA -0.123 53.848 54.000 -0.048 0.000 0.883 134 D CB 0.799 41.573 40.800 -0.044 0.000 1.087 134 D HN 0.212 nan 8.370 nan 0.000 0.485 135 E N 3.618 123.764 120.200 -0.089 0.000 2.204 135 E HA -0.139 4.212 4.350 0.002 0.000 0.194 135 E C 1.751 178.269 176.600 -0.136 0.000 0.989 135 E CA 0.633 56.978 56.400 -0.092 0.000 0.824 135 E CB 0.188 29.841 29.700 -0.078 0.000 0.756 135 E HN 0.583 nan 8.360 nan 0.000 0.477 136 R N 0.050 120.406 120.500 -0.240 0.000 2.066 136 R HA -0.057 4.284 4.340 0.002 0.000 0.232 136 R C 2.617 178.783 176.300 -0.224 0.000 1.131 136 R CA 1.485 57.348 56.100 -0.395 0.000 0.955 136 R CB -0.570 29.167 30.300 -0.938 0.000 0.851 136 R HN 0.153 nan 8.270 nan 0.000 0.432 137 C N 0.972 120.183 119.300 -0.148 0.000 2.432 137 C HA -0.078 4.383 4.460 0.002 0.000 0.277 137 C C 2.584 177.571 174.990 -0.005 0.000 1.249 137 C CA 0.526 59.572 59.018 0.048 0.000 1.725 137 C CB -0.631 27.144 27.740 0.058 0.000 2.028 137 C HN 0.487 nan 8.230 nan 0.000 0.477 138 K N 0.949 121.327 120.400 -0.037 0.000 2.063 138 K HA -0.207 4.114 4.320 0.002 0.000 0.208 138 K C 2.042 178.604 176.600 -0.064 0.000 1.048 138 K CA 1.580 57.840 56.287 -0.045 0.000 0.928 138 K CB -0.120 32.357 32.500 -0.037 0.000 0.713 138 K HN 0.438 nan 8.250 nan 0.000 0.442 139 K N 0.543 120.903 120.400 -0.067 0.000 2.026 139 K HA -0.045 4.276 4.320 0.002 0.000 0.208 139 K C 1.491 178.027 176.600 -0.106 0.000 1.048 139 K CA 0.896 57.137 56.287 -0.076 0.000 0.929 139 K CB -0.126 32.332 32.500 -0.070 0.000 0.713 139 K HN 0.182 nan 8.250 nan 0.000 0.439 143 Q N -0.238 119.505 119.800 -0.095 0.000 2.050 143 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 143 Q C 1.637 177.638 176.000 0.002 0.000 0.980 143 Q CA 2.030 57.797 55.803 -0.060 0.000 0.840 143 Q CB -0.221 28.453 28.738 -0.106 0.000 0.898 143 Q HN 0.311 nan 8.270 nan 0.000 0.424 144 F N 1.202 121.085 119.950 -0.112 0.000 2.134 144 F HA -0.168 4.361 4.527 0.002 0.000 0.299 144 F C 1.951 177.672 175.800 -0.131 0.000 1.097 144 F CA 1.142 59.121 58.000 -0.035 0.000 1.264 144 F CB -0.026 38.956 39.000 -0.029 0.000 1.001 144 F HN -0.049 nan 8.300 nan 0.000 0.479 145 I N 0.070 120.581 120.570 -0.098 0.000 2.286 145 I HA -0.292 3.879 4.170 0.002 0.000 0.248 145 I C 1.864 177.865 176.117 -0.192 0.000 1.115 145 I CA 1.357 62.513 61.300 -0.241 0.000 1.392 145 I CB -0.557 37.210 38.000 -0.388 0.000 1.065 145 I HN 0.104 nan 8.210 nan 0.000 0.418 146 D N 0.822 121.135 120.400 -0.144 0.000 2.117 146 D HA -0.156 4.486 4.640 0.002 0.000 0.198 146 D C 2.116 178.337 176.300 -0.132 0.000 0.982 146 D CA 1.284 55.221 54.000 -0.105 0.000 0.828 146 D CB -0.113 40.645 40.800 -0.070 0.000 0.967 146 D HN 0.451 nan 8.370 nan 0.000 0.464 147 E N -0.061 120.029 120.200 -0.184 0.000 2.122 147 E HA 0.055 4.406 4.350 0.002 0.000 0.190 147 E C 0.611 177.029 176.600 -0.303 0.000 0.977 147 E CA 0.553 56.826 56.400 -0.211 0.000 0.820 147 E CB 0.266 29.849 29.700 -0.195 0.000 0.770 147 E HN 0.054 nan 8.360 nan 0.000 0.462 148 R N 0.883 121.090 120.500 -0.488 0.000 2.738 148 R HA 0.143 4.484 4.340 0.002 0.000 0.280 148 R C -2.099 173.991 176.300 -0.349 0.000 1.456 148 R CA -1.021 54.784 56.100 -0.492 0.000 1.612 148 R CB 0.957 30.758 30.300 -0.830 0.000 1.286 148 R HN 0.059 nan 8.270 nan 0.000 0.660 149 P HA -0.243 nan 4.420 nan 0.000 0.216 149 P C 0.732 177.818 177.300 -0.356 0.000 1.153 149 P CA 1.334 64.250 63.100 -0.306 0.000 0.858 149 P CB 0.443 32.024 31.700 -0.199 0.000 0.789 150 Q N -0.090 119.676 119.800 -0.056 0.000 2.167 150 Q HA -0.120 4.222 4.340 0.002 0.000 0.202 150 Q C 1.883 177.985 176.000 0.169 0.000 0.970 150 Q CA 1.285 57.173 55.803 0.142 0.000 0.855 150 Q CB -0.931 27.902 28.738 0.157 0.000 0.911 150 Q HN 0.350 nan 8.270 nan 0.000 0.438 151 D N -0.359 120.137 120.400 0.159 0.000 2.144 151 D HA -0.148 4.494 4.640 0.002 0.000 0.200 151 D C 1.501 178.089 176.300 0.482 0.000 0.978 151 D CA 0.500 54.731 54.000 0.385 0.000 0.833 151 D CB -0.379 40.620 40.800 0.332 0.000 0.961 151 D HN 0.413 nan 8.370 nan 0.000 0.470 152 W N 0.724 122.130 121.300 0.176 0.000 2.355 152 W HA -0.260 4.401 4.660 0.001 0.000 0.309 152 W C 1.480 178.053 176.519 0.091 0.000 1.206 152 W CA 0.676 58.110 57.345 0.147 0.000 1.284 152 W CB -0.366 29.070 29.460 -0.041 0.000 1.145 152 W HN -0.138 nan 8.180 nan 0.000 0.502 153 F N 1.591 121.478 119.950 -0.104 0.000 2.161 153 F HA -0.199 4.329 4.527 0.002 0.000 0.300 153 F C 2.531 178.213 175.800 -0.196 0.000 1.089 153 F CA 1.862 59.698 58.000 -0.273 0.000 1.282 153 F CB -1.492 37.465 39.000 -0.072 0.000 1.010 153 F HN 0.075 nan 8.300 nan 0.000 0.485 154 E N 0.179 120.459 120.200 0.133 0.000 2.110 154 E HA -0.266 4.086 4.350 0.002 0.000 0.193 154 E C 1.709 178.313 176.600 0.007 0.000 0.988 154 E CA 1.435 57.884 56.400 0.081 0.000 0.804 154 E CB -0.190 29.585 29.700 0.126 0.000 0.745 154 E HN 0.322 nan 8.360 nan 0.000 0.458 155 D N 0.158 120.544 120.400 -0.024 0.000 2.218 155 D HA -0.130 4.511 4.640 0.002 0.000 0.204 155 D C 1.715 177.934 176.300 -0.135 0.000 0.976 155 D CA 1.211 55.178 54.000 -0.055 0.000 0.853 155 D CB -0.007 40.757 40.800 -0.060 0.000 0.939 155 D HN 0.451 nan 8.370 nan 0.000 0.481 156 I N -4.601 115.764 120.570 -0.342 0.000 3.889 156 I HA 0.456 4.627 4.170 0.002 0.000 0.332 156 I C 1.072 177.134 176.117 -0.091 0.000 1.493 156 I CA 0.036 61.166 61.300 -0.284 0.000 1.158 156 I CB 0.078 37.737 38.000 -0.569 0.000 1.117 156 I HN 0.007 nan 8.210 nan 0.000 0.411 157 G N 1.293 110.061 108.800 -0.053 0.000 2.225 157 G HA2 -0.237 3.725 3.960 0.002 0.000 0.267 157 G HA3 -0.237 3.725 3.960 0.002 0.000 0.267 157 G C 0.013 174.894 174.900 -0.031 0.000 1.024 157 G CA 0.349 45.434 45.100 -0.025 0.000 0.784 157 G HN 0.645 nan 8.290 nan 0.000 0.507 158 E N 0.000 120.177 120.200 -0.038 0.000 2.725 158 E HA 0.000 4.351 4.350 0.002 0.000 0.291 158 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 158 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440