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 1t0a_1_C DATA FIRST_RESID 2 DATA SEQUENCE KIRIGHGFDV HKFGEPRPLI LCGVEVPYET GLVAHSDGDV VLHAISDAIL DATA SEQUENCE GAXALGDIGK HFPDTDAAYK GADSRVLLRH CYALAKAKGF ELGNLDVTII DATA SEQUENCE AQAPKXAPHI EDXRQVLAAD LNADVADINV KATTTEKLGF TGRKEGIAVE DATA SEQUENCE AVVLLSRQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.721 176.600 0.201 0.000 0.988 2 K CA 0.000 56.357 56.287 0.117 0.000 0.838 2 K CB 0.000 32.615 32.500 0.192 0.000 1.064 3 I N -0.995 119.683 120.570 0.181 0.000 2.530 3 I HA 0.621 4.791 4.170 0.000 0.000 0.297 3 I C -0.689 175.516 176.117 0.147 0.000 1.011 3 I CA -0.821 60.594 61.300 0.193 0.000 1.107 3 I CB 1.853 39.922 38.000 0.115 0.000 1.285 3 I HN 0.458 nan 8.210 nan 0.000 0.436 4 R N 4.776 125.336 120.500 0.101 0.000 2.628 4 R HA 0.648 4.988 4.340 0.000 0.000 0.288 4 R C -0.988 175.308 176.300 -0.007 0.000 0.980 4 R CA -0.814 55.278 56.100 -0.013 0.000 0.891 4 R CB 3.241 33.422 30.300 -0.197 0.000 1.188 4 R HN 0.747 nan 8.270 nan 0.000 0.450 5 I N 0.978 121.547 120.570 -0.002 0.000 2.498 5 I HA 0.635 4.805 4.170 0.000 0.000 0.301 5 I C -0.309 175.817 176.117 0.015 0.000 0.984 5 I CA -0.141 61.170 61.300 0.017 0.000 1.204 5 I CB 1.584 39.600 38.000 0.027 0.000 1.362 5 I HN 0.753 nan 8.210 nan 0.000 0.471 6 G N 4.936 113.759 108.800 0.038 0.000 2.619 6 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 6 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 6 G C -2.044 172.923 174.900 0.112 0.000 1.334 6 G CA -0.340 44.794 45.100 0.055 0.000 0.934 6 G HN 0.713 nan 8.290 nan 0.000 0.476 7 H N -0.215 118.868 119.070 0.022 0.000 2.667 7 H HA 0.666 5.222 4.556 0.000 0.000 0.353 7 H C -0.728 174.635 175.328 0.059 0.000 1.072 7 H CA -0.378 55.694 56.048 0.040 0.000 1.214 7 H CB 1.866 31.648 29.762 0.033 0.000 1.600 7 H HN 0.827 nan 8.280 nan 0.000 0.527 8 G N 3.294 111.794 108.800 -0.500 0.000 2.482 8 G HA2 0.481 4.441 3.960 0.000 0.000 0.317 8 G HA3 0.481 4.441 3.960 0.000 0.000 0.317 8 G C -2.165 172.513 174.900 -0.370 0.000 1.241 8 G CA -0.576 44.333 45.100 -0.319 0.000 0.967 8 G HN 0.404 nan 8.290 nan 0.000 0.482 9 F N 1.158 120.959 119.950 -0.250 0.000 2.574 9 F HA 0.646 5.173 4.527 0.000 0.000 0.313 9 F C -1.557 174.220 175.800 -0.039 0.000 1.130 9 F CA -0.897 57.033 58.000 -0.115 0.000 0.936 9 F CB 2.699 41.707 39.000 0.013 0.000 1.219 9 F HN 0.489 nan 8.300 nan 0.000 0.445 10 D N 3.334 123.288 120.400 -0.742 0.000 2.661 10 D HA 0.725 5.365 4.640 0.000 0.000 0.228 10 D C -1.852 174.043 176.300 -0.674 0.000 1.210 10 D CA -0.193 53.501 54.000 -0.511 0.000 0.826 10 D CB 2.823 43.517 40.800 -0.176 0.000 1.542 10 D HN 0.353 nan 8.370 nan 0.000 0.447 11 V N 2.905 122.515 119.914 -0.507 0.000 2.841 11 V HA 0.515 4.635 4.120 0.000 0.000 0.310 11 V C -0.855 174.884 176.094 -0.591 0.000 1.090 11 V CA -0.700 61.364 62.300 -0.393 0.000 0.930 11 V CB 2.250 33.933 31.823 -0.233 0.000 1.014 11 V HN 0.616 nan 8.190 nan 0.000 0.425 12 H N 2.091 121.056 119.070 -0.175 0.000 2.865 12 H HA 0.488 5.044 4.556 0.000 0.000 0.372 12 H C -0.813 174.372 175.328 -0.238 0.000 1.173 12 H CA -0.849 55.096 56.048 -0.172 0.000 1.147 12 H CB 2.811 32.483 29.762 -0.150 0.000 1.805 12 H HN 0.539 nan 8.280 nan 0.000 0.553 13 K N 1.576 121.946 120.400 -0.050 0.000 2.143 13 K HA 0.258 4.578 4.320 0.000 0.000 0.272 13 K C -0.528 176.048 176.600 -0.041 0.000 1.001 13 K CA -0.453 55.784 56.287 -0.084 0.000 0.915 13 K CB 0.674 33.161 32.500 -0.022 0.000 1.047 13 K HN 0.141 nan 8.250 nan 0.000 0.458 14 F N 0.694 120.696 119.950 0.087 0.000 2.485 14 F HA 0.254 4.781 4.527 0.000 0.000 0.327 14 F C 1.694 177.538 175.800 0.074 0.000 1.203 14 F CA 1.275 59.335 58.000 0.099 0.000 1.295 14 F CB 1.106 40.200 39.000 0.157 0.000 1.191 14 F HN 0.844 nan 8.300 nan 0.000 0.588 15 G N 0.803 109.783 108.800 0.300 0.000 2.370 15 G HA2 -0.130 3.830 3.960 0.000 0.000 0.174 15 G HA3 -0.130 3.830 3.960 0.000 0.000 0.174 15 G C -0.461 174.502 174.900 0.105 0.000 1.002 15 G CA -0.437 44.758 45.100 0.160 0.000 0.730 15 G HN 0.598 nan 8.290 nan 0.000 0.497 16 E N 2.077 122.343 120.200 0.110 0.000 2.174 16 E HA 0.580 4.930 4.350 0.000 0.000 0.282 16 E C -2.246 174.388 176.600 0.055 0.000 0.992 16 E CA -2.472 53.968 56.400 0.065 0.000 0.803 16 E CB 1.595 31.324 29.700 0.048 0.000 1.090 16 E HN 0.073 nan 8.360 nan 0.000 0.396 17 P HA 0.118 nan 4.420 nan 0.000 0.244 17 P C -1.204 176.104 177.300 0.014 0.000 1.769 17 P CA 0.021 63.132 63.100 0.019 0.000 1.102 17 P CB -0.415 31.290 31.700 0.008 0.000 1.937 18 R N 1.299 121.812 120.500 0.022 0.000 2.752 18 R HA 0.715 5.055 4.340 0.000 0.000 0.271 18 R C -3.196 173.115 176.300 0.018 0.000 1.026 18 R CA -2.482 53.625 56.100 0.011 0.000 0.901 18 R CB -0.312 29.988 30.300 0.002 0.000 1.243 18 R HN -0.153 nan 8.270 nan 0.000 0.463 19 P HA -0.044 nan 4.420 nan 0.000 0.264 19 P C -0.881 176.426 177.300 0.012 0.000 1.183 19 P CA -0.291 62.814 63.100 0.007 0.000 0.763 19 P CB 0.348 32.043 31.700 -0.008 0.000 0.807 20 L N 5.563 126.804 121.223 0.030 0.000 2.342 20 L HA 0.283 4.623 4.340 0.000 0.000 0.285 20 L C -0.646 176.206 176.870 -0.030 0.000 1.095 20 L CA 0.288 55.146 54.840 0.031 0.000 0.843 20 L CB -0.805 41.308 42.059 0.090 0.000 1.201 20 L HN 0.233 nan 8.230 nan 0.000 0.445 21 I N 6.131 126.668 120.570 -0.055 0.000 2.339 21 I HA 0.310 4.480 4.170 0.000 0.000 0.290 21 I C -0.962 175.094 176.117 -0.102 0.000 0.994 21 I CA -0.726 60.527 61.300 -0.078 0.000 1.191 21 I CB 1.408 39.364 38.000 -0.073 0.000 1.343 21 I HN 0.318 nan 8.210 nan 0.000 0.458 22 L N 6.010 127.171 121.223 -0.103 0.000 2.404 22 L HA 0.285 4.625 4.340 0.000 0.000 0.272 22 L C 0.217 177.037 176.870 -0.084 0.000 0.980 22 L CA -0.613 54.164 54.840 -0.105 0.000 0.836 22 L CB 1.070 43.065 42.059 -0.105 0.000 1.238 22 L HN 0.890 nan 8.230 nan 0.000 0.408 23 C N 4.061 123.313 119.300 -0.080 0.000 4.268 23 C HA -0.152 4.309 4.460 0.000 0.000 0.299 23 C C 1.649 176.611 174.990 -0.047 0.000 1.429 23 C CA 1.145 60.129 59.018 -0.056 0.000 2.018 23 C CB -2.151 25.565 27.740 -0.041 0.000 1.277 23 C HN 1.543 nan 8.230 nan 0.000 0.767 24 G N -0.902 107.865 108.800 -0.056 0.000 2.148 24 G HA2 -0.174 3.786 3.960 0.000 0.000 0.254 24 G HA3 -0.174 3.786 3.960 0.000 0.000 0.254 24 G C -0.024 174.852 174.900 -0.040 0.000 0.981 24 G CA 0.470 45.543 45.100 -0.045 0.000 0.670 24 G HN 1.620 nan 8.290 nan 0.000 0.528 25 V N 0.297 120.180 119.914 -0.051 0.000 2.495 25 V HA 0.530 4.650 4.120 0.000 0.000 0.298 25 V C 0.362 176.402 176.094 -0.090 0.000 1.031 25 V CA -0.723 61.547 62.300 -0.051 0.000 0.871 25 V CB 1.921 33.725 31.823 -0.031 0.000 0.988 25 V HN 0.433 nan 8.190 nan 0.000 0.432 26 E N 3.656 123.811 120.200 -0.074 0.000 2.257 26 E HA 0.397 4.747 4.350 0.000 0.000 0.278 26 E C -1.221 175.281 176.600 -0.163 0.000 1.049 26 E CA -0.269 56.080 56.400 -0.085 0.000 0.876 26 E CB 1.170 30.845 29.700 -0.041 0.000 1.035 26 E HN 0.488 nan 8.360 nan 0.000 0.419 27 V N 7.132 126.920 119.914 -0.210 0.000 2.384 27 V HA 0.309 4.429 4.120 0.000 0.000 0.287 27 V C -2.141 173.899 176.094 -0.091 0.000 1.020 27 V CA -2.110 59.989 62.300 -0.336 0.000 0.850 27 V CB 1.340 32.912 31.823 -0.417 0.000 0.987 27 V HN 0.795 nan 8.190 nan 0.000 0.436 28 P HA 0.207 nan 4.420 nan 0.000 0.263 28 P C -1.241 176.156 177.300 0.163 0.000 1.195 28 P CA 0.447 63.586 63.100 0.066 0.000 0.762 28 P CB 0.054 31.800 31.700 0.077 0.000 0.799 29 Y N 0.738 121.006 120.300 -0.052 0.000 2.641 29 Y HA 0.078 4.628 4.550 0.000 0.000 0.333 29 Y C 1.301 177.146 175.900 -0.093 0.000 1.174 29 Y CA -0.931 57.117 58.100 -0.087 0.000 1.057 29 Y CB 1.354 39.746 38.460 -0.113 0.000 1.322 29 Y HN 0.496 nan 8.280 nan 0.000 0.457 30 E N 0.309 120.124 120.200 -0.642 0.000 2.265 30 E HA 0.016 4.366 4.350 0.000 0.000 0.196 30 E C 0.176 176.621 176.600 -0.259 0.000 0.996 30 E CA 1.429 57.566 56.400 -0.439 0.000 0.832 30 E CB 0.393 29.761 29.700 -0.554 0.000 0.756 30 E HN 0.407 nan 8.360 nan 0.000 0.491 31 T N -1.565 112.877 114.554 -0.188 0.000 2.762 31 T HA 0.571 4.921 4.350 0.000 0.000 0.301 31 T C -0.586 174.232 174.700 0.197 0.000 1.299 31 T CA -0.268 61.836 62.100 0.007 0.000 1.005 31 T CB 1.703 70.565 68.868 -0.010 0.000 1.377 31 T HN 0.207 nan 8.240 nan 0.000 0.504 32 G N 0.367 109.285 108.800 0.197 0.000 2.938 32 G HA2 0.719 4.679 3.960 0.000 0.000 0.258 32 G HA3 0.719 4.679 3.960 0.000 0.000 0.258 32 G C -1.265 173.801 174.900 0.277 0.000 1.356 32 G CA -0.837 44.398 45.100 0.225 0.000 1.052 32 G HN 0.760 nan 8.290 nan 0.000 0.550 33 L N 0.304 121.604 121.223 0.129 0.000 2.309 33 L HA 0.402 4.742 4.340 0.000 0.000 0.282 33 L C -0.109 176.749 176.870 -0.020 0.000 1.036 33 L CA -0.935 53.926 54.840 0.035 0.000 0.806 33 L CB 2.007 44.009 42.059 -0.095 0.000 1.220 33 L HN 0.093 nan 8.230 nan 0.000 0.429 34 V N 2.871 122.794 119.914 0.015 0.000 2.555 34 V HA 0.682 4.802 4.120 0.000 0.000 0.286 34 V C 0.404 176.487 176.094 -0.019 0.000 1.044 34 V CA 0.039 62.351 62.300 0.020 0.000 1.026 34 V CB 0.740 32.602 31.823 0.065 0.000 0.981 34 V HN 0.939 nan 8.190 nan 0.000 0.480 35 A N 2.650 125.448 122.820 -0.037 0.000 2.567 35 A HA 0.442 4.762 4.320 0.000 0.000 0.291 35 A C 0.464 178.095 177.584 0.077 0.000 1.048 35 A CA -0.304 51.718 52.037 -0.025 0.000 0.661 35 A CB 0.579 19.362 19.000 -0.362 0.000 1.288 35 A HN 0.821 nan 8.150 nan 0.000 0.424 36 H N 0.648 119.744 119.070 0.042 0.000 2.326 36 H HA -0.053 4.503 4.556 0.000 0.000 0.301 36 H C 1.555 176.912 175.328 0.048 0.000 1.081 36 H CA 2.186 58.264 56.048 0.051 0.000 1.334 36 H CB 0.240 30.044 29.762 0.071 0.000 1.385 36 H HN 0.830 nan 8.280 nan 0.000 0.504 37 S N 0.691 116.404 115.700 0.023 0.000 2.546 37 S HA -0.081 4.389 4.470 0.000 0.000 0.265 37 S C 1.225 175.798 174.600 -0.046 0.000 1.190 37 S CA -0.051 58.133 58.200 -0.026 0.000 1.014 37 S CB 0.258 63.511 63.200 0.089 0.000 1.087 37 S HN 0.513 nan 8.310 nan 0.000 0.525 38 D N -1.038 119.337 120.400 -0.041 0.000 2.392 38 D HA 0.130 4.770 4.640 0.000 0.000 0.228 38 D C 1.336 177.546 176.300 -0.151 0.000 1.003 38 D CA 0.868 54.820 54.000 -0.081 0.000 0.917 38 D CB -1.074 39.685 40.800 -0.068 0.000 0.890 38 D HN 1.225 nan 8.370 nan 0.000 0.532 39 G N 0.374 109.035 108.800 -0.231 0.000 2.143 39 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 39 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 39 G C -0.108 174.476 174.900 -0.527 0.000 0.981 39 G CA 0.128 44.945 45.100 -0.471 0.000 0.665 39 G HN 0.536 nan 8.290 nan 0.000 0.528 40 D N 0.780 120.859 120.400 -0.534 0.000 2.455 40 D HA 0.298 4.938 4.640 0.000 0.000 0.234 40 D C 1.606 177.532 176.300 -0.623 0.000 1.224 40 D CA 0.457 54.191 54.000 -0.443 0.000 0.999 40 D CB 0.812 41.446 40.800 -0.278 0.000 1.072 40 D HN 0.158 nan 8.370 nan 0.000 0.514 41 V N 4.239 123.934 119.914 -0.366 0.000 2.469 41 V HA -0.244 3.876 4.120 0.000 0.000 0.251 41 V C 1.959 177.968 176.094 -0.142 0.000 1.064 41 V CA 1.680 63.878 62.300 -0.170 0.000 1.066 41 V CB 0.124 31.919 31.823 -0.047 0.000 0.667 41 V HN 0.475 nan 8.190 nan 0.000 0.461 42 V N -0.088 119.741 119.914 -0.142 0.000 2.283 42 V HA -0.210 3.910 4.120 0.000 0.000 0.243 42 V C 2.375 178.436 176.094 -0.054 0.000 1.039 42 V CA 2.207 64.452 62.300 -0.091 0.000 1.016 42 V CB -0.664 31.112 31.823 -0.079 0.000 0.650 42 V HN 0.475 nan 8.190 nan 0.000 0.449 43 L N -0.647 120.539 121.223 -0.061 0.000 2.131 43 L HA -0.174 4.166 4.340 0.000 0.000 0.210 43 L C 2.565 179.504 176.870 0.116 0.000 1.092 43 L CA 1.717 56.562 54.840 0.008 0.000 0.759 43 L CB -0.902 41.158 42.059 0.001 0.000 0.903 43 L HN 0.478 nan 8.230 nan 0.000 0.435 44 H N -0.342 118.718 119.070 -0.016 0.000 2.319 44 H HA -0.170 4.386 4.556 0.000 0.000 0.299 44 H C 2.365 177.684 175.328 -0.015 0.000 1.092 44 H CA 0.872 56.925 56.048 0.008 0.000 1.302 44 H CB 0.116 29.905 29.762 0.045 0.000 1.373 44 H HN 0.406 nan 8.280 nan 0.000 0.497 45 A N 1.080 123.950 122.820 0.082 0.000 1.902 45 A HA -0.137 4.183 4.320 0.000 0.000 0.217 45 A C 2.420 179.993 177.584 -0.017 0.000 1.181 45 A CA 1.265 53.293 52.037 -0.015 0.000 0.623 45 A CB -0.647 18.303 19.000 -0.084 0.000 0.818 45 A HN 0.298 nan 8.150 nan 0.000 0.443 46 I N -0.299 120.270 120.570 -0.002 0.000 2.226 46 I HA -0.223 3.947 4.170 0.000 0.000 0.245 46 I C 2.687 178.814 176.117 0.018 0.000 1.100 46 I CA 1.396 62.693 61.300 -0.004 0.000 1.374 46 I CB -0.334 37.659 38.000 -0.011 0.000 1.057 46 I HN 0.224 nan 8.210 nan 0.000 0.413 47 S N 0.402 116.129 115.700 0.046 0.000 2.359 47 S HA -0.223 4.247 4.470 0.000 0.000 0.224 47 S C 1.664 176.285 174.600 0.036 0.000 1.035 47 S CA 1.601 59.840 58.200 0.066 0.000 1.018 47 S CB -0.336 62.929 63.200 0.109 0.000 0.876 47 S HN 0.424 nan 8.310 nan 0.000 0.448 48 D N 1.271 121.685 120.400 0.023 0.000 2.178 48 D HA 0.049 4.689 4.640 0.000 0.000 0.202 48 D C 2.063 178.362 176.300 -0.001 0.000 0.974 48 D CA 1.035 55.038 54.000 0.005 0.000 0.841 48 D CB -0.372 40.432 40.800 0.007 0.000 0.953 48 D HN 0.362 nan 8.370 nan 0.000 0.478 49 A N 0.267 123.081 122.820 -0.010 0.000 1.933 49 A HA -0.118 4.202 4.320 0.000 0.000 0.218 49 A C 2.339 179.931 177.584 0.012 0.000 1.175 49 A CA 0.835 52.869 52.037 -0.004 0.000 0.628 49 A CB -0.544 18.447 19.000 -0.016 0.000 0.814 49 A HN 0.212 nan 8.150 nan 0.000 0.444 50 I N -0.483 120.099 120.570 0.021 0.000 2.233 50 I HA -0.207 3.963 4.170 0.000 0.000 0.243 50 I C 2.350 178.467 176.117 0.001 0.000 1.093 50 I CA 0.914 62.237 61.300 0.039 0.000 1.380 50 I CB -0.313 37.745 38.000 0.097 0.000 1.067 50 I HN 0.273 nan 8.210 nan 0.000 0.413 51 L N 0.453 121.664 121.223 -0.020 0.000 2.042 51 L HA -0.185 4.155 4.340 0.000 0.000 0.210 51 L C 2.665 179.515 176.870 -0.034 0.000 1.076 51 L CA 1.719 56.524 54.840 -0.059 0.000 0.749 51 L CB -1.243 40.756 42.059 -0.099 0.000 0.893 51 L HN 0.347 nan 8.230 nan 0.000 0.432 52 G N -0.325 108.467 108.800 -0.014 0.000 2.418 52 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 52 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 52 G C 0.982 175.869 174.900 -0.021 0.000 1.158 52 G CA 0.584 45.683 45.100 -0.001 0.000 0.771 52 G HN 0.464 nan 8.290 nan 0.000 0.545 56 L N -0.040 121.188 121.223 0.008 0.000 2.769 56 L HA 0.488 4.828 4.340 0.000 0.000 0.240 56 L C 1.470 178.427 176.870 0.144 0.000 1.163 56 L CA 0.655 55.541 54.840 0.076 0.000 0.962 56 L CB 0.239 42.333 42.059 0.057 0.000 1.258 56 L HN 0.952 nan 8.230 nan 0.000 0.513 57 G N 1.487 110.323 108.800 0.061 0.000 2.662 57 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 57 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 57 G C -0.997 173.926 174.900 0.039 0.000 1.212 57 G CA 0.028 45.154 45.100 0.044 0.000 0.968 57 G HN 0.450 nan 8.290 nan 0.000 0.576 58 D N -1.430 118.999 120.400 0.050 0.000 2.692 58 D HA 0.529 5.169 4.640 0.000 0.000 0.303 58 D C 1.452 177.737 176.300 -0.025 0.000 1.278 58 D CA -0.036 53.968 54.000 0.007 0.000 0.852 58 D CB 0.061 40.860 40.800 -0.003 0.000 1.375 58 D HN 1.364 nan 8.370 nan 0.000 0.453 59 I N -2.458 118.071 120.570 -0.068 0.000 2.614 59 I HA 0.137 4.307 4.170 0.000 0.000 0.258 59 I C 1.726 177.756 176.117 -0.144 0.000 1.189 59 I CA 1.273 62.500 61.300 -0.122 0.000 1.462 59 I CB -0.592 37.404 38.000 -0.006 0.000 1.092 59 I HN 0.431 nan 8.210 nan 0.000 0.442 60 G N 1.621 110.362 108.800 -0.097 0.000 2.432 60 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 60 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 60 G C 1.746 176.563 174.900 -0.138 0.000 1.135 60 G CA 0.945 45.988 45.100 -0.094 0.000 0.767 60 G HN 0.491 nan 8.290 nan 0.000 0.550 61 K N -0.598 119.701 120.400 -0.169 0.000 2.044 61 K HA -0.021 4.299 4.320 0.000 0.000 0.204 61 K C 2.216 178.574 176.600 -0.404 0.000 1.049 61 K CA 0.686 56.821 56.287 -0.253 0.000 0.945 61 K CB -0.210 32.131 32.500 -0.266 0.000 0.724 61 K HN 0.355 nan 8.250 nan 0.000 0.440 62 H N -1.279 117.466 119.070 -0.541 0.000 2.403 62 H HA -0.029 4.527 4.556 0.000 0.000 0.298 62 H C 0.008 174.743 175.328 -0.989 0.000 1.059 62 H CA 0.959 56.474 56.048 -0.888 0.000 1.363 62 H CB 0.340 29.245 29.762 -1.428 0.000 1.410 62 H HN 0.110 nan 8.280 nan 0.000 0.528 63 F N 0.680 120.391 119.950 -0.399 0.000 2.584 63 F HA 0.355 4.882 4.527 0.000 0.000 0.328 63 F C -2.522 173.032 175.800 -0.411 0.000 1.407 63 F CA -3.268 54.192 58.000 -0.901 0.000 1.145 63 F CB 0.502 38.920 39.000 -0.971 0.000 1.440 63 F HN -0.160 nan 8.300 nan 0.000 0.580 64 P HA 0.121 nan 4.420 nan 0.000 0.271 64 P C 0.538 177.819 177.300 -0.032 0.000 1.216 64 P CA 0.073 63.151 63.100 -0.035 0.000 0.776 64 P CB 1.157 32.844 31.700 -0.022 0.000 0.881 65 D N 0.584 120.895 120.400 -0.148 0.000 2.265 65 D HA -0.100 4.540 4.640 0.000 0.000 0.208 65 D C 1.263 177.200 176.300 -0.604 0.000 0.977 65 D CA 1.503 55.239 54.000 -0.440 0.000 0.871 65 D CB -0.365 40.307 40.800 -0.214 0.000 0.925 65 D HN 0.330 nan 8.370 nan 0.000 0.485 66 T N -0.217 114.188 114.554 -0.248 0.000 3.148 66 T HA -0.040 4.310 4.350 0.000 0.000 0.253 66 T C 0.334 175.011 174.700 -0.038 0.000 1.134 66 T CA 0.150 62.170 62.100 -0.134 0.000 1.051 66 T CB 0.223 69.053 68.868 -0.063 0.000 0.959 66 T HN 0.009 nan 8.240 nan 0.000 0.525 67 D N 0.685 121.106 120.400 0.035 0.000 2.349 67 D HA 0.492 5.132 4.640 0.000 0.000 0.232 67 D C 0.919 177.406 176.300 0.311 0.000 1.071 67 D CA -0.314 53.803 54.000 0.195 0.000 0.832 67 D CB 1.654 42.639 40.800 0.309 0.000 1.086 67 D HN 0.096 nan 8.370 nan 0.000 0.504 68 A N 3.725 126.654 122.820 0.182 0.000 2.024 68 A HA -0.123 4.197 4.320 0.000 0.000 0.220 68 A C 2.083 179.694 177.584 0.045 0.000 1.164 68 A CA 1.819 53.939 52.037 0.138 0.000 0.643 68 A CB -0.337 18.703 19.000 0.068 0.000 0.806 68 A HN 0.649 nan 8.150 nan 0.000 0.451 69 A N -1.452 121.349 122.820 -0.031 0.000 1.958 69 A HA -0.164 4.156 4.320 0.000 0.000 0.221 69 A C 1.838 179.207 177.584 -0.359 0.000 1.178 69 A CA 1.795 53.679 52.037 -0.256 0.000 0.642 69 A CB -0.684 18.043 19.000 -0.456 0.000 0.816 69 A HN 0.637 nan 8.150 nan 0.000 0.453 70 Y N -1.118 119.226 120.300 0.074 0.000 2.458 70 Y HA 0.269 4.819 4.550 0.000 0.000 0.256 70 Y C 0.763 176.501 175.900 -0.271 0.000 1.159 70 Y CA -0.245 57.858 58.100 0.004 0.000 1.261 70 Y CB 0.051 38.606 38.460 0.158 0.000 1.119 70 Y HN 0.131 nan 8.280 nan 0.000 0.524 71 K N 1.027 121.250 120.400 -0.295 0.000 2.419 71 K HA 0.260 4.580 4.320 0.000 0.000 0.282 71 K C 1.164 177.609 176.600 -0.258 0.000 1.056 71 K CA 1.092 57.058 56.287 -0.534 0.000 1.035 71 K CB -0.297 32.064 32.500 -0.233 0.000 0.921 71 K HN 0.443 nan 8.250 nan 0.000 0.472 72 G N 2.477 111.132 108.800 -0.243 0.000 2.155 72 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 72 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 72 G C 0.291 175.142 174.900 -0.082 0.000 0.983 72 G CA 0.176 45.202 45.100 -0.124 0.000 0.676 72 G HN 0.992 nan 8.290 nan 0.000 0.528 73 A N 0.111 122.891 122.820 -0.067 0.000 2.540 73 A HA 0.405 4.725 4.320 0.000 0.000 0.239 73 A C 0.682 178.249 177.584 -0.028 0.000 1.061 73 A CA 0.634 52.657 52.037 -0.024 0.000 0.758 73 A CB 0.298 19.335 19.000 0.061 0.000 0.991 73 A HN 0.499 nan 8.150 nan 0.000 0.502 74 D N 2.286 122.666 120.400 -0.033 0.000 2.371 74 D HA 0.101 4.741 4.640 0.000 0.000 0.256 74 D C 0.739 177.017 176.300 -0.038 0.000 1.193 74 D CA 0.226 54.206 54.000 -0.034 0.000 0.881 74 D CB 0.797 41.579 40.800 -0.030 0.000 1.143 74 D HN 0.398 nan 8.370 nan 0.000 0.473 75 S N 3.623 119.309 115.700 -0.023 0.000 2.515 75 S HA -0.060 4.410 4.470 0.000 0.000 0.231 75 S C 1.775 176.363 174.600 -0.020 0.000 0.987 75 S CA 0.349 58.547 58.200 -0.003 0.000 0.936 75 S CB 0.207 63.439 63.200 0.053 0.000 0.766 75 S HN 0.520 nan 8.310 nan 0.000 0.528 76 R N 0.600 121.085 120.500 -0.024 0.000 2.092 76 R HA -0.018 4.322 4.340 0.000 0.000 0.231 76 R C 2.085 178.380 176.300 -0.008 0.000 1.119 76 R CA 1.125 57.216 56.100 -0.015 0.000 0.970 76 R CB -0.576 29.716 30.300 -0.014 0.000 0.864 76 R HN 0.255 nan 8.270 nan 0.000 0.440 77 V N 1.698 121.601 119.914 -0.019 0.000 2.343 77 V HA -0.231 3.889 4.120 0.000 0.000 0.247 77 V C 2.301 178.377 176.094 -0.031 0.000 1.051 77 V CA 1.688 63.985 62.300 -0.005 0.000 1.036 77 V CB -0.453 31.365 31.823 -0.008 0.000 0.654 77 V HN 0.280 nan 8.190 nan 0.000 0.451 78 L N -0.755 120.370 121.223 -0.163 0.000 2.056 78 L HA -0.165 4.175 4.340 0.000 0.000 0.207 78 L C 2.490 179.294 176.870 -0.110 0.000 1.078 78 L CA 1.164 55.748 54.840 -0.427 0.000 0.749 78 L CB -0.701 40.903 42.059 -0.758 0.000 0.901 78 L HN 0.346 nan 8.230 nan 0.000 0.433 79 L N -0.001 121.215 121.223 -0.013 0.000 2.042 79 L HA -0.187 4.153 4.340 0.000 0.000 0.210 79 L C 2.758 179.707 176.870 0.133 0.000 1.076 79 L CA 1.744 56.624 54.840 0.067 0.000 0.749 79 L CB -0.592 41.485 42.059 0.030 0.000 0.893 79 L HN 0.111 nan 8.230 nan 0.000 0.432 80 R N -1.334 119.239 120.500 0.121 0.000 2.148 80 R HA -0.174 4.166 4.340 0.000 0.000 0.227 80 R C 2.205 178.641 176.300 0.226 0.000 1.103 80 R CA 1.418 57.619 56.100 0.169 0.000 0.983 80 R CB -0.826 29.544 30.300 0.116 0.000 0.874 80 R HN 0.656 nan 8.270 nan 0.000 0.451 81 H N -0.220 118.922 119.070 0.120 0.000 2.321 81 H HA -0.124 4.432 4.556 0.000 0.000 0.300 81 H C 2.069 177.499 175.328 0.169 0.000 1.087 81 H CA 1.952 58.100 56.048 0.168 0.000 1.319 81 H CB 0.126 30.033 29.762 0.242 0.000 1.379 81 H HN 0.109 nan 8.280 nan 0.000 0.501 82 C N 0.159 119.711 119.300 0.419 0.000 2.432 82 C HA -0.148 4.312 4.460 0.000 0.000 0.277 82 C C 2.502 177.617 174.990 0.209 0.000 1.249 82 C CA 1.025 60.194 59.018 0.252 0.000 1.725 82 C CB -1.290 26.556 27.740 0.176 0.000 2.028 82 C HN 0.681 nan 8.230 nan 0.000 0.477 83 Y N 2.054 122.404 120.300 0.084 0.000 2.242 83 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 83 Y C 2.468 178.400 175.900 0.053 0.000 1.137 83 Y CA 1.051 59.186 58.100 0.058 0.000 1.181 83 Y CB -0.729 37.763 38.460 0.053 0.000 0.989 83 Y HN 0.248 nan 8.280 nan 0.000 0.527 84 A N 0.060 122.911 122.820 0.052 0.000 1.933 84 A HA -0.160 4.160 4.320 0.000 0.000 0.218 84 A C 2.297 179.835 177.584 -0.078 0.000 1.175 84 A CA 1.774 53.777 52.037 -0.058 0.000 0.628 84 A CB -1.069 17.915 19.000 -0.027 0.000 0.814 84 A HN 0.525 nan 8.150 nan 0.000 0.444 85 L N -0.967 120.239 121.223 -0.029 0.000 2.056 85 L HA -0.178 4.162 4.340 0.000 0.000 0.207 85 L C 3.102 179.953 176.870 -0.031 0.000 1.078 85 L CA 1.005 55.834 54.840 -0.019 0.000 0.749 85 L CB -0.675 41.391 42.059 0.012 0.000 0.901 85 L HN 0.436 nan 8.230 nan 0.000 0.433 86 A N 0.320 123.107 122.820 -0.055 0.000 1.877 86 A HA -0.215 4.105 4.320 0.000 0.000 0.216 86 A C 2.348 179.896 177.584 -0.059 0.000 1.186 86 A CA 1.648 53.652 52.037 -0.053 0.000 0.620 86 A CB -0.364 18.608 19.000 -0.048 0.000 0.822 86 A HN 0.301 nan 8.150 nan 0.000 0.443 87 K N -0.400 119.867 120.400 -0.223 0.000 2.097 87 K HA -0.066 4.254 4.320 0.000 0.000 0.206 87 K C 2.200 178.755 176.600 -0.074 0.000 1.049 87 K CA 1.033 57.204 56.287 -0.192 0.000 0.933 87 K CB -0.311 32.018 32.500 -0.285 0.000 0.717 87 K HN 0.457 nan 8.250 nan 0.000 0.442 88 A N 1.614 124.403 122.820 -0.052 0.000 2.019 88 A HA -0.146 4.174 4.320 0.000 0.000 0.219 88 A C 1.636 179.231 177.584 0.017 0.000 1.164 88 A CA 1.323 53.348 52.037 -0.019 0.000 0.644 88 A CB -0.136 18.854 19.000 -0.016 0.000 0.805 88 A HN 0.185 nan 8.150 nan 0.000 0.449 89 K N -1.448 118.989 120.400 0.062 0.000 2.404 89 K HA 0.252 4.572 4.320 0.000 0.000 0.194 89 K C 0.899 177.606 176.600 0.179 0.000 1.023 89 K CA 0.441 56.812 56.287 0.140 0.000 1.094 89 K CB 0.055 32.663 32.500 0.180 0.000 0.841 89 K HN 0.610 nan 8.250 nan 0.000 0.523 90 G N 0.984 109.822 108.800 0.063 0.000 2.132 90 G HA2 -0.253 3.707 3.960 0.000 0.000 0.234 90 G HA3 -0.253 3.707 3.960 0.000 0.000 0.234 90 G C -0.195 174.570 174.900 -0.226 0.000 0.989 90 G CA -0.331 44.718 45.100 -0.086 0.000 0.676 90 G HN 0.164 nan 8.290 nan 0.000 0.522 91 F N 1.038 120.951 119.950 -0.061 0.000 2.470 91 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 91 F C 0.654 176.410 175.800 -0.074 0.000 1.072 91 F CA -0.285 57.690 58.000 -0.043 0.000 0.989 91 F CB 1.447 40.434 39.000 -0.020 0.000 1.193 91 F HN 0.382 nan 8.300 nan 0.000 0.481 92 E N 0.864 121.174 120.200 0.183 0.000 2.445 92 E HA 0.505 4.855 4.350 0.000 0.000 0.273 92 E C -1.692 175.089 176.600 0.302 0.000 0.961 92 E CA -1.262 55.253 56.400 0.192 0.000 0.807 92 E CB 1.959 31.738 29.700 0.132 0.000 1.362 92 E HN 0.425 nan 8.360 nan 0.000 0.453 93 L N 1.801 123.256 121.223 0.385 0.000 2.513 93 L HA 0.247 4.587 4.340 0.000 0.000 0.272 93 L C 0.866 177.825 176.870 0.148 0.000 1.187 93 L CA 1.036 56.016 54.840 0.233 0.000 0.895 93 L CB 0.877 43.003 42.059 0.112 0.000 1.147 93 L HN 0.831 nan 8.230 nan 0.000 0.483 94 G N 4.645 113.520 108.800 0.125 0.000 2.518 94 G HA2 0.009 3.969 3.960 0.000 0.000 0.213 94 G HA3 0.009 3.969 3.960 0.000 0.000 0.213 94 G C 0.199 175.136 174.900 0.061 0.000 1.226 94 G CA 0.605 45.758 45.100 0.089 0.000 0.822 94 G HN 0.821 nan 8.290 nan 0.000 0.546 95 N N -1.650 117.082 118.700 0.054 0.000 2.823 95 N HA 0.429 5.169 4.740 0.000 0.000 0.251 95 N C -2.241 173.286 175.510 0.028 0.000 1.392 95 N CA -0.676 52.394 53.050 0.034 0.000 0.864 95 N CB 2.208 40.712 38.487 0.029 0.000 1.481 95 N HN 0.284 nan 8.380 nan 0.000 0.508 96 L N 0.517 121.748 121.223 0.013 0.000 2.408 96 L HA 0.643 4.983 4.340 0.000 0.000 0.268 96 L C -1.678 175.197 176.870 0.007 0.000 0.986 96 L CA -0.189 54.655 54.840 0.007 0.000 0.820 96 L CB 1.803 43.853 42.059 -0.015 0.000 1.303 96 L HN 0.776 nan 8.230 nan 0.000 0.411 97 D N 3.042 123.450 120.400 0.013 0.000 2.787 97 D HA 0.670 5.310 4.640 0.000 0.000 0.246 97 D C -1.680 174.628 176.300 0.013 0.000 1.150 97 D CA -0.083 53.926 54.000 0.014 0.000 0.864 97 D CB 2.261 43.074 40.800 0.022 0.000 1.481 97 D HN 0.348 nan 8.370 nan 0.000 0.509 98 V N 2.480 122.398 119.914 0.007 0.000 2.656 98 V HA 0.611 4.731 4.120 0.000 0.000 0.307 98 V C -0.240 175.858 176.094 0.006 0.000 1.051 98 V CA -0.696 61.604 62.300 0.001 0.000 0.893 98 V CB 2.240 34.055 31.823 -0.012 0.000 0.999 98 V HN 0.672 nan 8.190 nan 0.000 0.426 99 T N 5.387 119.947 114.554 0.010 0.000 2.892 99 T HA 0.585 4.935 4.350 0.000 0.000 0.311 99 T C -0.320 174.380 174.700 0.002 0.000 1.033 99 T CA -0.121 61.989 62.100 0.015 0.000 0.991 99 T CB 0.616 69.507 68.868 0.038 0.000 0.981 99 T HN 0.392 nan 8.240 nan 0.000 0.457 100 I N 4.038 124.602 120.570 -0.010 0.000 2.371 100 I HA 0.401 4.571 4.170 0.000 0.000 0.290 100 I C -0.125 175.979 176.117 -0.020 0.000 1.028 100 I CA -0.533 60.751 61.300 -0.027 0.000 1.345 100 I CB 0.888 38.870 38.000 -0.028 0.000 1.407 100 I HN 0.487 nan 8.210 nan 0.000 0.501 101 I N 6.725 127.275 120.570 -0.032 0.000 2.390 101 I HA 0.658 4.828 4.170 0.000 0.000 0.283 101 I C -0.156 175.931 176.117 -0.050 0.000 1.016 101 I CA -0.157 61.123 61.300 -0.032 0.000 1.151 101 I CB 1.242 39.229 38.000 -0.021 0.000 1.293 101 I HN 0.668 nan 8.210 nan 0.000 0.458 102 A N 4.394 127.195 122.820 -0.033 0.000 2.577 102 A HA 0.472 4.792 4.320 0.000 0.000 0.297 102 A C -0.212 177.376 177.584 0.006 0.000 1.060 102 A CA -0.473 51.556 52.037 -0.014 0.000 0.697 102 A CB 1.961 20.953 19.000 -0.014 0.000 1.281 102 A HN 0.523 nan 8.150 nan 0.000 0.402 103 Q N 0.480 120.301 119.800 0.035 0.000 2.212 103 Q HA 0.523 4.863 4.340 0.000 0.000 0.199 103 Q C 0.421 176.450 176.000 0.048 0.000 0.950 103 Q CA 1.874 57.703 55.803 0.043 0.000 0.863 103 Q CB 0.359 29.134 28.738 0.062 0.000 0.944 103 Q HN 1.627 nan 8.270 nan 0.000 0.465 104 A N -0.078 122.771 122.820 0.048 0.000 2.604 104 A HA 0.624 4.944 4.320 0.000 0.000 0.295 104 A C -2.763 174.706 177.584 -0.192 0.000 1.067 104 A CA -1.330 50.699 52.037 -0.013 0.000 0.683 104 A CB 0.880 19.927 19.000 0.079 0.000 1.281 104 A HN 0.063 nan 8.150 nan 0.000 0.407 105 P HA 0.238 nan 4.420 nan 0.000 0.275 105 P C -0.249 177.043 177.300 -0.012 0.000 1.270 105 P CA -0.211 62.804 63.100 -0.142 0.000 0.791 105 P CB 0.581 32.194 31.700 -0.146 0.000 1.089 109 P HA -0.042 nan 4.420 nan 0.000 0.225 109 P C 0.608 177.627 177.300 -0.468 0.000 1.148 109 P CA 1.226 64.103 63.100 -0.372 0.000 0.779 109 P CB -0.175 31.201 31.700 -0.539 0.000 0.780 110 H N -2.212 116.854 119.070 -0.005 0.000 2.705 110 H HA 0.204 4.760 4.556 0.000 0.000 0.269 110 H C 1.826 177.148 175.328 -0.010 0.000 0.998 110 H CA -0.199 55.845 56.048 -0.008 0.000 1.193 110 H CB 0.313 30.070 29.762 -0.009 0.000 1.485 110 H HN 0.063 nan 8.280 nan 0.000 0.521 111 I N 1.369 121.974 120.570 0.058 0.000 2.151 111 I HA -0.226 3.944 4.170 0.000 0.000 0.243 111 I C 2.117 178.247 176.117 0.023 0.000 1.080 111 I CA 1.321 62.642 61.300 0.036 0.000 1.339 111 I CB -0.433 37.576 38.000 0.014 0.000 1.039 111 I HN 0.188 nan 8.210 nan 0.000 0.409 112 E N 0.706 120.912 120.200 0.010 0.000 2.106 112 E HA -0.096 4.254 4.350 0.000 0.000 0.192 112 E C 0.722 177.329 176.600 0.013 0.000 0.984 112 E CA 0.436 56.840 56.400 0.006 0.000 0.806 112 E CB -0.330 29.368 29.700 -0.003 0.000 0.750 112 E HN 0.489 nan 8.360 nan 0.000 0.458 116 Q N 1.210 121.007 119.800 -0.005 0.000 2.167 116 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 116 Q C 2.099 178.093 176.000 -0.010 0.000 0.970 116 Q CA 1.389 57.189 55.803 -0.006 0.000 0.855 116 Q CB 0.099 28.837 28.738 -0.000 0.000 0.911 116 Q HN 0.143 nan 8.270 nan 0.000 0.438 117 V N 1.422 121.330 119.914 -0.010 0.000 2.287 117 V HA -0.269 3.851 4.120 0.000 0.000 0.248 117 V C 2.420 178.498 176.094 -0.027 0.000 1.053 117 V CA 1.585 63.876 62.300 -0.016 0.000 1.027 117 V CB -0.614 31.199 31.823 -0.017 0.000 0.646 117 V HN 0.273 nan 8.190 nan 0.000 0.447 118 L N -0.164 121.038 121.223 -0.035 0.000 2.056 118 L HA -0.130 4.210 4.340 0.000 0.000 0.207 118 L C 2.709 179.539 176.870 -0.066 0.000 1.078 118 L CA 1.468 56.274 54.840 -0.057 0.000 0.749 118 L CB -0.810 41.215 42.059 -0.056 0.000 0.901 118 L HN 0.361 nan 8.230 nan 0.000 0.433 119 A N 0.087 122.881 122.820 -0.044 0.000 1.933 119 A HA -0.161 4.159 4.320 0.000 0.000 0.218 119 A C 2.526 180.092 177.584 -0.030 0.000 1.175 119 A CA 1.759 53.774 52.037 -0.037 0.000 0.628 119 A CB -0.617 18.371 19.000 -0.020 0.000 0.814 119 A HN 0.403 nan 8.150 nan 0.000 0.444 120 A N -0.023 122.784 122.820 -0.022 0.000 1.873 120 A HA -0.132 4.188 4.320 0.000 0.000 0.215 120 A C 1.722 179.299 177.584 -0.011 0.000 1.186 120 A CA 1.790 53.821 52.037 -0.009 0.000 0.616 120 A CB -0.534 18.463 19.000 -0.005 0.000 0.823 120 A HN 0.414 nan 8.150 nan 0.000 0.442 121 D N -0.342 120.042 120.400 -0.028 0.000 2.269 121 D HA 0.007 4.647 4.640 0.000 0.000 0.208 121 D C 1.329 177.588 176.300 -0.067 0.000 0.963 121 D CA 0.748 54.732 54.000 -0.026 0.000 0.864 121 D CB -0.041 40.741 40.800 -0.030 0.000 0.936 121 D HN 0.439 nan 8.370 nan 0.000 0.505 122 L N 0.013 121.144 121.223 -0.152 0.000 2.728 122 L HA 0.173 4.513 4.340 0.000 0.000 0.238 122 L C 0.411 177.217 176.870 -0.106 0.000 1.143 122 L CA -0.214 54.398 54.840 -0.379 0.000 0.937 122 L CB -0.310 41.405 42.059 -0.572 0.000 1.225 122 L HN 0.007 nan 8.230 nan 0.000 0.507 123 N N 1.471 120.174 118.700 0.005 0.000 2.699 123 N HA -0.199 4.541 4.740 0.000 0.000 0.256 123 N C -0.321 175.219 175.510 0.049 0.000 0.993 123 N CA 0.306 53.390 53.050 0.056 0.000 0.759 123 N CB -0.111 38.447 38.487 0.118 0.000 0.906 123 N HN 0.445 nan 8.380 nan 0.000 0.541 124 A N 0.739 123.562 122.820 0.005 0.000 2.469 124 A HA 0.530 4.850 4.320 0.000 0.000 0.299 124 A C -0.812 176.773 177.584 0.002 0.000 1.098 124 A CA -0.728 51.312 52.037 0.005 0.000 0.737 124 A CB 1.145 20.125 19.000 -0.034 0.000 1.312 124 A HN 0.341 nan 8.150 nan 0.000 0.414 125 D N 0.994 121.399 120.400 0.009 0.000 2.351 125 D HA 0.140 4.780 4.640 0.000 0.000 0.251 125 D C 1.331 177.630 176.300 -0.000 0.000 1.137 125 D CA -0.045 53.959 54.000 0.007 0.000 0.879 125 D CB 1.908 42.715 40.800 0.012 0.000 1.181 125 D HN 0.179 nan 8.370 nan 0.000 0.448 126 V N 3.140 123.053 119.914 -0.002 0.000 2.720 126 V HA -0.249 3.871 4.120 0.000 0.000 0.256 126 V C 2.043 178.136 176.094 -0.002 0.000 1.082 126 V CA 2.312 64.609 62.300 -0.005 0.000 1.101 126 V CB -0.295 31.526 31.823 -0.004 0.000 0.693 126 V HN 0.705 nan 8.190 nan 0.000 0.479 127 A N -0.859 121.962 122.820 0.002 0.000 2.172 127 A HA -0.141 4.179 4.320 0.000 0.000 0.216 127 A C 1.599 179.187 177.584 0.006 0.000 1.154 127 A CA 1.601 53.641 52.037 0.005 0.000 0.701 127 A CB -0.338 18.666 19.000 0.007 0.000 0.789 127 A HN 0.625 nan 8.150 nan 0.000 0.465 128 D N -0.889 119.514 120.400 0.005 0.000 2.363 128 D HA 0.288 4.928 4.640 0.000 0.000 0.214 128 D C -0.246 176.054 176.300 0.000 0.000 1.093 128 D CA 0.321 54.325 54.000 0.008 0.000 0.837 128 D CB 0.402 41.210 40.800 0.014 0.000 0.948 128 D HN 0.400 nan 8.370 nan 0.000 0.507 129 I N 0.731 121.298 120.570 -0.005 0.000 2.478 129 I HA 0.225 4.396 4.170 0.000 0.000 0.287 129 I C -0.626 175.488 176.117 -0.006 0.000 1.042 129 I CA -0.707 60.586 61.300 -0.012 0.000 1.067 129 I CB 1.958 39.944 38.000 -0.023 0.000 1.233 129 I HN -0.325 nan 8.210 nan 0.000 0.431 130 N N 4.846 123.544 118.700 -0.004 0.000 2.284 130 N HA 0.677 5.417 4.740 0.000 0.000 0.300 130 N C -1.618 173.892 175.510 -0.001 0.000 1.047 130 N CA -0.388 52.662 53.050 -0.000 0.000 0.821 130 N CB 2.236 40.726 38.487 0.005 0.000 1.337 130 N HN 0.204 nan 8.380 nan 0.000 0.482 131 V N 3.166 123.079 119.914 -0.001 0.000 2.531 131 V HA 0.505 4.625 4.120 0.000 0.000 0.301 131 V C -0.361 175.735 176.094 0.003 0.000 1.034 131 V CA -0.709 61.591 62.300 -0.001 0.000 0.865 131 V CB 1.474 33.296 31.823 -0.002 0.000 0.995 131 V HN 0.610 nan 8.190 nan 0.000 0.424 132 K N 2.757 123.160 120.400 0.004 0.000 2.350 132 K HA 0.952 5.272 4.320 0.000 0.000 0.241 132 K C -0.722 175.881 176.600 0.005 0.000 0.994 132 K CA -0.788 55.503 56.287 0.006 0.000 0.839 132 K CB 2.777 35.282 32.500 0.009 0.000 1.244 132 K HN 0.768 nan 8.250 nan 0.000 0.443 133 A N 0.657 123.480 122.820 0.006 0.000 2.475 133 A HA 0.673 4.993 4.320 0.000 0.000 0.301 133 A C -1.124 176.463 177.584 0.004 0.000 1.059 133 A CA -0.584 51.456 52.037 0.004 0.000 0.710 133 A CB 2.139 21.144 19.000 0.007 0.000 1.288 133 A HN 0.524 nan 8.150 nan 0.000 0.408 134 T N 0.310 114.864 114.554 0.001 0.000 2.900 134 T HA 0.701 5.051 4.350 0.000 0.000 0.303 134 T C 0.134 174.830 174.700 -0.006 0.000 1.142 134 T CA 0.346 62.445 62.100 -0.000 0.000 1.007 134 T CB 1.346 70.214 68.868 0.001 0.000 1.156 134 T HN 1.498 nan 8.240 nan 0.000 0.490 135 T N -0.163 114.389 114.554 -0.004 0.000 2.862 135 T HA 0.457 4.807 4.350 0.000 0.000 0.276 135 T C 1.072 175.761 174.700 -0.018 0.000 0.974 135 T CA 0.096 62.190 62.100 -0.009 0.000 0.966 135 T CB 0.867 69.735 68.868 0.000 0.000 1.072 135 T HN 0.714 nan 8.240 nan 0.000 0.538 136 T N -1.786 112.751 114.554 -0.028 0.000 3.214 136 T HA 0.273 4.623 4.350 0.000 0.000 0.264 136 T C 0.087 174.774 174.700 -0.022 0.000 1.012 136 T CA -0.542 61.536 62.100 -0.036 0.000 0.901 136 T CB -0.561 68.266 68.868 -0.069 0.000 1.070 136 T HN 0.756 nan 8.240 nan 0.000 0.561 137 E N 1.992 122.186 120.200 -0.010 0.000 2.389 137 E HA -0.232 4.118 4.350 0.000 0.000 0.243 137 E C 0.329 176.930 176.600 0.000 0.000 1.154 137 E CA 0.895 57.294 56.400 -0.003 0.000 0.723 137 E CB -1.768 27.930 29.700 -0.003 0.000 1.261 137 E HN 0.863 nan 8.360 nan 0.000 0.390 138 K N -2.423 117.978 120.400 0.003 0.000 3.553 138 K HA -0.213 4.107 4.320 0.000 0.000 0.303 138 K C 0.559 177.162 176.600 0.005 0.000 1.327 138 K CA 1.346 57.640 56.287 0.011 0.000 0.983 138 K CB -1.218 31.292 32.500 0.018 0.000 1.275 138 K HN 0.271 nan 8.250 nan 0.000 0.453 139 L N 1.181 122.397 121.223 -0.012 0.000 2.375 139 L HA 0.455 4.795 4.340 0.000 0.000 0.271 139 L C 1.280 178.121 176.870 -0.048 0.000 1.107 139 L CA 0.640 55.469 54.840 -0.019 0.000 0.806 139 L CB 1.045 43.091 42.059 -0.022 0.000 1.146 139 L HN 0.409 nan 8.230 nan 0.000 0.447 140 G N 1.835 110.618 108.800 -0.029 0.000 2.782 140 G HA2 -0.327 3.633 3.960 0.000 0.000 0.228 140 G HA3 -0.327 3.633 3.960 0.000 0.000 0.228 140 G C 0.062 174.942 174.900 -0.033 0.000 1.372 140 G CA 0.228 45.293 45.100 -0.057 0.000 0.862 140 G HN 0.808 nan 8.290 nan 0.000 0.547 141 F N -0.632 119.342 119.950 0.040 0.000 2.216 141 F HA 0.022 4.549 4.527 0.000 0.000 0.300 141 F C 2.733 178.561 175.800 0.047 0.000 1.085 141 F CA 2.293 60.318 58.000 0.042 0.000 1.326 141 F CB -1.426 37.594 39.000 0.032 0.000 1.027 141 F HN 0.848 nan 8.300 nan 0.000 0.497 142 T N -1.995 112.332 114.554 -0.377 0.000 2.777 142 T HA 0.028 4.378 4.350 0.000 0.000 0.266 142 T C 2.243 176.929 174.700 -0.023 0.000 1.040 142 T CA 1.023 63.037 62.100 -0.144 0.000 1.141 142 T CB -1.431 67.287 68.868 -0.250 0.000 0.868 142 T HN 0.403 nan 8.240 nan 0.000 0.444 143 G N 1.287 110.054 108.800 -0.055 0.000 2.443 143 G HA2 -0.104 3.856 3.960 0.000 0.000 0.219 143 G HA3 -0.104 3.856 3.960 0.000 0.000 0.219 143 G C 1.739 176.669 174.900 0.050 0.000 1.131 143 G CA -0.035 45.064 45.100 -0.002 0.000 0.775 143 G HN 0.530 nan 8.290 nan 0.000 0.547 144 R N 0.061 120.609 120.500 0.079 0.000 2.320 144 R HA 0.189 4.529 4.340 0.000 0.000 0.211 144 R C 0.426 176.822 176.300 0.160 0.000 0.931 144 R CA 0.047 56.212 56.100 0.109 0.000 1.071 144 R CB 0.032 30.400 30.300 0.114 0.000 1.025 144 R HN 0.244 nan 8.270 nan 0.000 0.495 145 K N -0.051 120.468 120.400 0.199 0.000 3.129 145 K HA -0.244 4.076 4.320 0.000 0.000 0.273 145 K C 0.109 176.979 176.600 0.449 0.000 1.123 145 K CA 0.986 57.467 56.287 0.323 0.000 0.800 145 K CB -1.194 31.452 32.500 0.244 0.000 1.238 145 K HN 0.410 nan 8.250 nan 0.000 0.492 146 E N -0.087 120.326 120.200 0.354 0.000 2.216 146 E HA 0.006 4.356 4.350 0.000 0.000 0.192 146 E C 1.232 177.984 176.600 0.254 0.000 0.988 146 E CA 0.863 57.456 56.400 0.323 0.000 0.834 146 E CB 0.287 30.134 29.700 0.244 0.000 0.772 146 E HN 0.556 nan 8.360 nan 0.000 0.479 147 G N 0.053 108.923 108.800 0.117 0.000 2.490 147 G HA2 0.498 4.458 3.960 0.000 0.000 0.308 147 G HA3 0.498 4.458 3.960 0.000 0.000 0.308 147 G C -1.686 173.051 174.900 -0.271 0.000 1.286 147 G CA -0.916 43.954 45.100 -0.382 0.000 0.825 147 G HN -0.013 nan 8.290 nan 0.000 0.479 148 I N 0.577 120.970 120.570 -0.296 0.000 2.582 148 I HA 0.654 4.824 4.170 0.000 0.000 0.292 148 I C 0.151 176.215 176.117 -0.088 0.000 1.066 148 I CA -0.972 60.222 61.300 -0.177 0.000 1.053 148 I CB 2.219 40.069 38.000 -0.250 0.000 1.241 148 I HN 0.763 nan 8.210 nan 0.000 0.421 149 A N 5.665 128.440 122.820 -0.074 0.000 2.340 149 A HA 0.919 5.239 4.320 0.000 0.000 0.331 149 A C -1.036 176.436 177.584 -0.187 0.000 1.140 149 A CA -0.534 51.408 52.037 -0.159 0.000 0.801 149 A CB 1.653 20.633 19.000 -0.034 0.000 1.234 149 A HN 0.423 nan 8.150 nan 0.000 0.469 150 V N 1.644 121.365 119.914 -0.321 0.000 2.760 150 V HA 0.445 4.565 4.120 0.000 0.000 0.309 150 V C -0.478 175.525 176.094 -0.151 0.000 1.077 150 V CA -0.625 61.567 62.300 -0.180 0.000 0.910 150 V CB 1.860 33.592 31.823 -0.151 0.000 1.008 150 V HN 0.988 nan 8.190 nan 0.000 0.424 151 E N 2.178 122.391 120.200 0.022 0.000 2.212 151 E HA 0.831 5.181 4.350 0.000 0.000 0.268 151 E C -0.668 175.933 176.600 0.001 0.000 0.902 151 E CA -0.705 55.749 56.400 0.091 0.000 0.779 151 E CB 2.659 32.496 29.700 0.228 0.000 1.172 151 E HN 0.857 nan 8.360 nan 0.000 0.409 152 A N 1.546 124.321 122.820 -0.076 0.000 2.515 152 A HA 0.656 4.976 4.320 0.000 0.000 0.298 152 A C -0.878 176.692 177.584 -0.023 0.000 1.059 152 A CA -0.721 51.290 52.037 -0.042 0.000 0.698 152 A CB 1.442 20.410 19.000 -0.053 0.000 1.289 152 A HN 0.362 nan 8.150 nan 0.000 0.404 153 V N -0.627 119.308 119.914 0.035 0.000 2.823 153 V HA 0.951 5.071 4.120 0.000 0.000 0.312 153 V C -0.747 175.373 176.094 0.043 0.000 1.072 153 V CA -0.782 61.558 62.300 0.067 0.000 0.937 153 V CB 1.112 32.996 31.823 0.101 0.000 1.013 153 V HN 1.490 nan 8.190 nan 0.000 0.430 154 V N 4.326 124.268 119.914 0.047 0.000 2.971 154 V HA 0.729 4.849 4.120 0.000 0.000 0.309 154 V C -1.585 174.538 176.094 0.049 0.000 1.130 154 V CA -0.632 61.693 62.300 0.042 0.000 0.964 154 V CB 2.112 33.957 31.823 0.037 0.000 1.029 154 V HN 0.954 nan 8.190 nan 0.000 0.427 155 L N 5.928 127.184 121.223 0.056 0.000 2.333 155 L HA 0.666 5.006 4.340 0.000 0.000 0.280 155 L C -0.650 176.278 176.870 0.098 0.000 1.004 155 L CA -0.030 54.850 54.840 0.067 0.000 0.820 155 L CB 1.527 43.625 42.059 0.065 0.000 1.247 155 L HN 0.562 nan 8.230 nan 0.000 0.416 156 L N 3.118 124.411 121.223 0.116 0.000 2.334 156 L HA 0.736 5.076 4.340 0.000 0.000 0.276 156 L C -0.076 176.991 176.870 0.329 0.000 1.014 156 L CA -0.537 54.428 54.840 0.208 0.000 0.815 156 L CB 1.975 44.128 42.059 0.157 0.000 1.268 156 L HN 0.684 nan 8.230 nan 0.000 0.428 157 S N 0.895 116.803 115.700 0.346 0.000 2.566 157 S HA 0.596 5.066 4.470 0.000 0.000 0.298 157 S C -0.606 174.011 174.600 0.028 0.000 1.083 157 S CA -1.040 57.306 58.200 0.244 0.000 0.978 157 S CB 2.118 65.383 63.200 0.109 0.000 1.073 157 S HN 0.536 nan 8.310 nan 0.000 0.491 158 R N 1.445 121.768 120.500 -0.294 0.000 2.399 158 R HA 0.542 4.882 4.340 0.000 0.000 0.324 158 R C -0.492 175.628 176.300 -0.299 0.000 1.030 158 R CA 1.038 56.742 56.100 -0.660 0.000 0.984 158 R CB -1.115 28.848 30.300 -0.561 0.000 0.961 158 R HN 0.770 nan 8.270 nan 0.000 0.433 159 Q N 0.000 119.644 119.800 -0.260 0.000 2.315 159 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 159 Q CA 0.000 55.718 55.803 -0.142 0.000 1.022 159 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481