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 3gzp_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPXXXX XXXXXXXXRH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXA GSRLAcGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 T N 0.699 115.287 114.554 0.057 0.000 2.910 2 T HA 0.611 4.960 4.350 -0.002 0.000 0.293 2 T C -0.152 174.596 174.700 0.081 0.000 1.015 2 T CA 0.197 62.330 62.100 0.056 0.000 1.094 2 T CB 0.367 69.259 68.868 0.039 0.000 0.968 2 T HN 0.496 nan 8.240 nan 0.000 0.521 3 K N 1.895 122.340 120.400 0.075 0.000 2.469 3 K HA 0.801 5.120 4.320 -0.002 0.000 0.254 3 K C -1.105 175.535 176.600 0.067 0.000 0.939 3 K CA -1.200 55.146 56.287 0.098 0.000 0.812 3 K CB 2.402 34.968 32.500 0.110 0.000 1.301 3 K HN 0.703 nan 8.250 nan 0.000 0.433 4 A N 0.994 123.869 122.820 0.091 0.000 2.569 4 A HA 0.860 5.179 4.320 -0.002 0.000 0.290 4 A C -1.597 176.065 177.584 0.130 0.000 1.136 4 A CA -0.781 51.289 52.037 0.054 0.000 0.710 4 A CB 2.083 21.044 19.000 -0.065 0.000 1.303 4 A HN 0.427 nan 8.150 nan 0.000 0.413 5 V N -1.127 118.844 119.914 0.094 0.000 3.188 5 V HA 0.743 4.862 4.120 -0.002 0.000 0.305 5 V C -1.517 174.642 176.094 0.108 0.000 1.232 5 V CA -0.174 62.191 62.300 0.108 0.000 1.043 5 V CB 1.955 33.787 31.823 0.015 0.000 1.068 5 V HN 1.851 nan 8.190 nan 0.000 0.439 6 C N 4.071 123.442 119.300 0.119 0.000 2.752 6 C HA 0.730 5.189 4.460 -0.002 0.000 0.360 6 C C -1.099 173.925 174.990 0.056 0.000 1.081 6 C CA -0.334 58.742 59.018 0.098 0.000 1.272 6 C CB 0.714 28.570 27.740 0.193 0.000 1.754 6 C HN 0.830 nan 8.230 nan 0.000 0.483 7 V N 7.521 127.453 119.914 0.030 0.000 2.333 7 V HA 0.350 4.469 4.120 -0.002 0.000 0.274 7 V C 0.189 176.296 176.094 0.021 0.000 1.028 7 V CA -0.150 62.161 62.300 0.018 0.000 0.851 7 V CB 1.044 32.871 31.823 0.007 0.000 1.000 7 V HN 0.759 nan 8.190 nan 0.000 0.456 8 L N 5.907 127.147 121.223 0.028 0.000 2.349 8 L HA 0.535 4.874 4.340 -0.002 0.000 0.275 8 L C 0.225 177.099 176.870 0.006 0.000 1.115 8 L CA 0.104 54.959 54.840 0.026 0.000 0.820 8 L CB 0.633 42.720 42.059 0.047 0.000 1.135 8 L HN 0.552 nan 8.230 nan 0.000 0.445 9 K N 1.507 121.906 120.400 -0.002 0.000 2.546 9 K HA 0.752 5.070 4.320 -0.002 0.000 0.264 9 K C -0.735 175.855 176.600 -0.016 0.000 0.937 9 K CA -0.718 55.563 56.287 -0.009 0.000 0.833 9 K CB 2.614 35.109 32.500 -0.008 0.000 1.378 9 K HN 0.732 nan 8.250 nan 0.000 0.432 10 G N 0.486 109.275 108.800 -0.018 0.000 2.682 10 G HA2 0.180 4.139 3.960 -0.002 0.000 0.290 10 G HA3 0.180 4.139 3.960 -0.002 0.000 0.290 10 G C -0.412 174.478 174.900 -0.017 0.000 1.425 10 G CA -0.534 44.553 45.100 -0.022 0.000 0.807 10 G HN 0.503 nan 8.290 nan 0.000 0.482 11 D N -0.204 120.187 120.400 -0.015 0.000 2.158 11 D HA -0.012 4.627 4.640 -0.002 0.000 0.197 11 D C 1.951 178.245 176.300 -0.009 0.000 0.995 11 D CA 1.741 55.734 54.000 -0.011 0.000 0.846 11 D CB -0.259 40.536 40.800 -0.008 0.000 0.941 11 D HN 0.531 nan 8.370 nan 0.000 0.456 12 G N 0.068 108.862 108.800 -0.011 0.000 2.516 12 G HA2 0.216 4.175 3.960 -0.002 0.000 0.276 12 G HA3 0.216 4.175 3.960 -0.002 0.000 0.276 12 G C -1.650 173.243 174.900 -0.012 0.000 1.390 12 G CA -0.520 44.574 45.100 -0.010 0.000 1.050 12 G HN 0.030 nan 8.290 nan 0.000 0.519 13 P HA 0.086 nan 4.420 nan 0.000 0.241 13 P C 0.352 177.640 177.300 -0.021 0.000 1.191 13 P CA -0.115 62.977 63.100 -0.013 0.000 0.771 13 P CB -0.003 31.691 31.700 -0.010 0.000 0.929 14 V N 2.016 121.912 119.914 -0.029 0.000 2.599 14 V HA 0.112 4.231 4.120 -0.002 0.000 0.300 14 V C 0.519 176.595 176.094 -0.030 0.000 1.034 14 V CA 0.478 62.752 62.300 -0.043 0.000 1.115 14 V CB -0.764 31.025 31.823 -0.058 0.000 0.934 14 V HN 0.307 nan 8.190 nan 0.000 0.485 15 Q N 3.595 123.378 119.800 -0.029 0.000 2.594 15 Q HA 0.746 5.085 4.340 -0.002 0.000 0.278 15 Q C -0.697 175.292 176.000 -0.017 0.000 0.961 15 Q CA -0.520 55.272 55.803 -0.018 0.000 0.844 15 Q CB 2.179 30.909 28.738 -0.013 0.000 1.475 15 Q HN 0.990 nan 8.270 nan 0.000 0.389 16 G N 0.717 109.512 108.800 -0.009 0.000 2.349 16 G HA2 0.518 4.477 3.960 -0.002 0.000 0.294 16 G HA3 0.518 4.477 3.960 -0.002 0.000 0.294 16 G C -1.829 173.069 174.900 -0.004 0.000 1.380 16 G CA -0.789 44.305 45.100 -0.010 0.000 0.811 16 G HN 0.581 nan 8.290 nan 0.000 0.519 17 I N 0.740 121.300 120.570 -0.017 0.000 2.533 17 I HA 0.467 4.636 4.170 -0.002 0.000 0.290 17 I C -0.880 175.192 176.117 -0.074 0.000 1.056 17 I CA -0.866 60.417 61.300 -0.028 0.000 1.057 17 I CB 1.977 39.960 38.000 -0.028 0.000 1.240 17 I HN 0.186 nan 8.210 nan 0.000 0.423 18 I N 4.867 125.385 120.570 -0.087 0.000 2.608 18 I HA 0.393 4.562 4.170 -0.002 0.000 0.295 18 I C -0.599 175.290 176.117 -0.381 0.000 1.049 18 I CA -0.730 60.440 61.300 -0.217 0.000 1.063 18 I CB 1.951 39.907 38.000 -0.075 0.000 1.248 18 I HN 0.583 nan 8.210 nan 0.000 0.424 19 N N 4.673 122.876 118.700 -0.828 0.000 2.314 19 N HA 0.681 5.420 4.740 -0.002 0.000 0.304 19 N C -1.484 173.309 175.510 -1.194 0.000 1.073 19 N CA -0.374 52.063 53.050 -1.022 0.000 0.822 19 N CB 2.046 39.534 38.487 -1.665 0.000 1.280 19 N HN 0.237 nan 8.380 nan 0.000 0.489 20 F N 0.455 120.115 119.950 -0.483 0.000 2.529 20 F HA 0.451 4.977 4.527 -0.002 0.000 0.320 20 F C 0.055 175.824 175.800 -0.051 0.000 1.118 20 F CA -0.663 57.217 58.000 -0.199 0.000 0.915 20 F CB 1.942 40.885 39.000 -0.094 0.000 1.161 20 F HN 0.310 nan 8.300 nan 0.000 0.445 21 E N 2.488 122.864 120.200 0.294 0.000 2.308 21 E HA 0.283 4.632 4.350 -0.002 0.000 0.275 21 E C -1.748 174.998 176.600 0.243 0.000 0.890 21 E CA -0.661 55.921 56.400 0.303 0.000 0.754 21 E CB 2.112 32.085 29.700 0.455 0.000 1.207 21 E HN 0.728 nan 8.360 nan 0.000 0.426 22 Q N 4.567 124.470 119.800 0.172 0.000 2.695 22 Q HA 0.219 4.558 4.340 -0.002 0.000 0.246 22 Q C -0.087 175.971 176.000 0.097 0.000 0.961 22 Q CA -0.241 55.640 55.803 0.130 0.000 0.708 22 Q CB 0.879 29.686 28.738 0.114 0.000 1.282 22 Q HN 0.551 nan 8.270 nan 0.000 0.482 23 K N 0.695 121.148 120.400 0.088 0.000 2.103 23 K HA -0.076 4.242 4.320 -0.002 0.000 0.207 23 K C 0.209 176.839 176.600 0.050 0.000 1.048 23 K CA 0.997 57.323 56.287 0.065 0.000 0.930 23 K CB 0.283 32.815 32.500 0.053 0.000 0.716 23 K HN 0.369 nan 8.250 nan 0.000 0.444 24 E N 0.528 120.757 120.200 0.048 0.000 2.227 24 E HA 0.238 4.587 4.350 -0.002 0.000 0.268 24 E C -0.942 175.680 176.600 0.036 0.000 0.907 24 E CA -0.529 55.893 56.400 0.037 0.000 0.786 24 E CB 2.020 31.738 29.700 0.030 0.000 1.191 24 E HN -0.130 nan 8.360 nan 0.000 0.411 25 S N 1.977 117.693 115.700 0.027 0.000 2.558 25 S HA -0.062 4.407 4.470 -0.002 0.000 0.293 25 S C 1.087 175.698 174.600 0.019 0.000 1.292 25 S CA 0.666 58.879 58.200 0.021 0.000 1.063 25 S CB -0.044 63.164 63.200 0.013 0.000 0.831 25 S HN 0.718 nan 8.310 nan 0.000 0.499 26 N N 0.559 119.270 118.700 0.017 0.000 2.927 26 N HA -0.163 4.576 4.740 -0.002 0.000 0.215 26 N C 0.484 176.011 175.510 0.027 0.000 0.868 26 N CA 1.797 54.854 53.050 0.012 0.000 1.075 26 N CB -1.638 36.850 38.487 0.002 0.000 0.989 26 N HN 0.773 nan 8.380 nan 0.000 0.609 27 G N -0.212 108.610 108.800 0.035 0.000 2.647 27 G HA2 0.381 4.340 3.960 -0.002 0.000 0.271 27 G HA3 0.381 4.340 3.960 -0.002 0.000 0.271 27 G C -2.369 172.568 174.900 0.061 0.000 1.300 27 G CA -0.175 44.951 45.100 0.044 0.000 0.997 27 G HN 0.315 nan 8.290 nan 0.000 0.533 28 P HA 0.333 nan 4.420 nan 0.000 0.276 28 P C -0.619 176.746 177.300 0.109 0.000 1.244 28 P CA -0.508 62.642 63.100 0.083 0.000 0.801 28 P CB 1.288 33.031 31.700 0.072 0.000 1.006 29 V N 2.764 122.759 119.914 0.136 0.000 2.370 29 V HA 0.243 4.362 4.120 -0.002 0.000 0.283 29 V C 0.482 176.692 176.094 0.194 0.000 1.023 29 V CA -0.559 61.851 62.300 0.183 0.000 0.857 29 V CB 0.757 32.715 31.823 0.225 0.000 0.985 29 V HN 0.407 nan 8.190 nan 0.000 0.443 30 K N 3.735 124.272 120.400 0.228 0.000 2.258 30 K HA 0.580 4.899 4.320 -0.002 0.000 0.284 30 K C -0.925 175.867 176.600 0.320 0.000 1.051 30 K CA -0.365 56.083 56.287 0.267 0.000 0.923 30 K CB 1.631 34.291 32.500 0.267 0.000 1.046 30 K HN 0.465 nan 8.250 nan 0.000 0.474 31 V N 4.136 124.178 119.914 0.213 0.000 2.444 31 V HA 0.511 4.630 4.120 -0.002 0.000 0.294 31 V C -1.042 175.125 176.094 0.122 0.000 1.022 31 V CA -0.823 61.444 62.300 -0.056 0.000 0.850 31 V CB 0.482 32.248 31.823 -0.096 0.000 0.992 31 V HN 0.926 nan 8.190 nan 0.000 0.426 32 W N 3.599 124.771 121.300 -0.214 0.000 3.479 32 W HA 0.897 5.556 4.660 -0.001 0.000 0.304 32 W C -0.320 176.123 176.519 -0.128 0.000 1.243 32 W CA -0.183 57.081 57.345 -0.134 0.000 1.202 32 W CB 1.162 30.570 29.460 -0.087 0.000 1.346 32 W HN 0.921 nan 8.180 nan 0.000 0.539 33 G N 0.600 109.401 108.800 0.000 0.000 2.428 33 G HA2 0.527 4.486 3.960 -0.002 0.000 0.305 33 G HA3 0.527 4.486 3.960 -0.002 0.000 0.305 33 G C -1.797 173.098 174.900 -0.009 0.000 1.260 33 G CA -0.442 44.624 45.100 -0.055 0.000 0.853 33 G HN 0.837 nan 8.290 nan 0.000 0.480 34 S N -1.102 114.581 115.700 -0.028 0.000 2.549 34 S HA 0.804 5.273 4.470 -0.002 0.000 0.280 34 S C -1.135 173.437 174.600 -0.045 0.000 1.109 34 S CA -0.622 57.561 58.200 -0.030 0.000 0.905 34 S CB 1.061 64.259 63.200 -0.004 0.000 1.081 34 S HN 0.589 nan 8.310 nan 0.000 0.477 35 I N 3.717 124.252 120.570 -0.058 0.000 2.533 35 I HA 0.485 4.654 4.170 -0.002 0.000 0.290 35 I C -0.568 175.519 176.117 -0.050 0.000 1.056 35 I CA -0.811 60.454 61.300 -0.058 0.000 1.057 35 I CB 2.276 40.224 38.000 -0.085 0.000 1.240 35 I HN 0.609 nan 8.210 nan 0.000 0.423 36 K N 2.769 123.144 120.400 -0.040 0.000 2.352 36 K HA 0.889 5.207 4.320 -0.002 0.000 0.240 36 K C 0.507 177.082 176.600 -0.041 0.000 1.017 36 K CA -0.556 55.711 56.287 -0.033 0.000 0.851 36 K CB 1.917 34.405 32.500 -0.020 0.000 1.261 36 K HN 0.746 nan 8.250 nan 0.000 0.451 37 G N 0.082 108.863 108.800 -0.032 0.000 2.157 37 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.239 37 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.239 37 G C -0.390 174.481 174.900 -0.050 0.000 0.982 37 G CA 0.044 45.125 45.100 -0.032 0.000 0.650 37 G HN 0.353 nan 8.290 nan 0.000 0.527 38 L N 1.691 122.873 121.223 -0.068 0.000 2.334 38 L HA 0.593 4.932 4.340 -0.002 0.000 0.277 38 L C 1.545 178.441 176.870 0.043 0.000 1.075 38 L CA -0.219 54.553 54.840 -0.113 0.000 0.804 38 L CB 1.411 43.326 42.059 -0.239 0.000 1.174 38 L HN 0.349 nan 8.230 nan 0.000 0.438 39 T N -0.216 114.419 114.554 0.134 0.000 2.908 39 T HA -0.038 4.311 4.350 -0.002 0.000 0.325 39 T C 0.186 175.019 174.700 0.221 0.000 1.092 39 T CA -0.429 61.774 62.100 0.172 0.000 1.125 39 T CB 0.577 69.555 68.868 0.182 0.000 1.016 39 T HN 0.692 nan 8.240 nan 0.000 0.550 40 E N 1.572 121.837 120.200 0.109 0.000 2.376 40 E HA 0.458 4.807 4.350 -0.002 0.000 0.266 40 E C 0.619 177.240 176.600 0.035 0.000 1.009 40 E CA 0.508 56.952 56.400 0.074 0.000 0.902 40 E CB -0.264 29.457 29.700 0.036 0.000 0.972 40 E HN 1.099 nan 8.360 nan 0.000 0.439 41 G N 2.650 111.455 108.800 0.008 0.000 2.270 41 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.268 41 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.268 41 G C -1.697 173.115 174.900 -0.147 0.000 1.312 41 G CA -0.710 44.340 45.100 -0.083 0.000 1.050 41 G HN 0.468 nan 8.290 nan 0.000 0.474 42 L N 1.592 122.669 121.223 -0.244 0.000 2.309 42 L HA 0.704 5.043 4.340 -0.002 0.000 0.282 42 L C -0.081 176.566 176.870 -0.373 0.000 1.036 42 L CA -0.561 54.161 54.840 -0.197 0.000 0.806 42 L CB 1.662 43.665 42.059 -0.093 0.000 1.220 42 L HN 0.613 nan 8.230 nan 0.000 0.429 43 H N 1.518 120.611 119.070 0.039 0.000 2.679 43 H HA 0.393 4.947 4.556 -0.002 0.000 0.360 43 H C -0.010 175.398 175.328 0.134 0.000 1.105 43 H CA -0.869 55.236 56.048 0.096 0.000 1.196 43 H CB 1.926 31.744 29.762 0.093 0.000 1.636 43 H HN 0.740 nan 8.280 nan 0.000 0.531 44 G N 1.493 110.483 108.800 0.317 0.000 2.353 44 G HA2 0.132 4.091 3.960 -0.002 0.000 0.239 44 G HA3 0.132 4.091 3.960 -0.002 0.000 0.239 44 G C -0.887 174.234 174.900 0.369 0.000 1.295 44 G CA 0.132 45.402 45.100 0.284 0.000 0.884 44 G HN 0.400 nan 8.290 nan 0.000 0.537 45 F N 3.158 122.932 119.950 -0.294 0.000 2.810 45 F HA 0.447 4.973 4.527 -0.002 0.000 0.373 45 F C -0.535 175.057 175.800 -0.347 0.000 1.174 45 F CA -1.152 56.757 58.000 -0.150 0.000 1.141 45 F CB 0.804 39.753 39.000 -0.084 0.000 1.420 45 F HN 0.558 nan 8.300 nan 0.000 0.518 46 H N 2.267 121.357 119.070 0.034 0.000 2.690 46 H HA 0.653 5.208 4.556 -0.002 0.000 0.368 46 H C -1.009 174.294 175.328 -0.041 0.000 1.150 46 H CA -1.145 54.865 56.048 -0.064 0.000 1.174 46 H CB 2.202 31.940 29.762 -0.040 0.000 1.684 46 H HN 0.149 nan 8.280 nan 0.000 0.538 47 V N 3.806 123.740 119.914 0.034 0.000 2.368 47 V HA 0.107 4.226 4.120 -0.002 0.000 0.266 47 V C 0.264 176.402 176.094 0.074 0.000 1.045 47 V CA -0.431 61.899 62.300 0.051 0.000 0.899 47 V CB -0.219 31.616 31.823 0.021 0.000 1.006 47 V HN 0.746 nan 8.190 nan 0.000 0.470 48 H N 2.724 121.835 119.070 0.069 0.000 2.499 48 H HA 0.209 4.764 4.556 -0.002 0.000 0.352 48 H C 0.965 176.223 175.328 -0.117 0.000 1.237 48 H CA -0.312 55.760 56.048 0.040 0.000 1.343 48 H CB 2.007 31.796 29.762 0.045 0.000 1.578 48 H HN 0.706 nan 8.280 nan 0.000 0.577 49 E N 1.205 121.315 120.200 -0.150 0.000 2.077 49 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 49 E C -0.472 175.756 176.600 -0.619 0.000 0.989 49 E CA 1.005 57.102 56.400 -0.504 0.000 0.800 49 E CB 0.258 29.388 29.700 -0.950 0.000 0.746 49 E HN 0.244 nan 8.360 nan 0.000 0.452 50 F N -0.993 118.956 119.950 -0.001 0.000 2.480 50 F HA 0.431 4.957 4.527 -0.001 0.000 0.329 50 F C 1.089 176.857 175.800 -0.053 0.000 1.091 50 F CA -0.847 57.130 58.000 -0.038 0.000 0.972 50 F CB 1.661 40.652 39.000 -0.016 0.000 1.150 50 F HN -0.146 nan 8.300 nan 0.000 0.467 51 G N 0.472 109.346 108.800 0.123 0.000 3.332 51 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.242 51 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.242 51 G C -0.294 174.634 174.900 0.047 0.000 1.276 51 G CA -0.099 45.024 45.100 0.038 0.000 0.988 51 G HN 0.503 nan 8.290 nan 0.000 0.517 52 D N 0.236 120.691 120.400 0.092 0.000 2.295 52 D HA 0.148 4.787 4.640 -0.002 0.000 0.248 52 D C 0.064 176.378 176.300 0.022 0.000 1.154 52 D CA -0.251 53.770 54.000 0.036 0.000 0.857 52 D CB 0.896 41.701 40.800 0.008 0.000 1.117 52 D HN 0.091 nan 8.370 nan 0.000 0.468 53 N N 1.188 119.888 118.700 -0.001 0.000 2.365 53 N HA -0.004 4.734 4.740 -0.002 0.000 0.257 53 N C 1.180 176.681 175.510 -0.015 0.000 1.287 53 N CA -0.008 53.037 53.050 -0.009 0.000 0.882 53 N CB 0.597 39.077 38.487 -0.012 0.000 1.250 53 N HN 0.348 nan 8.380 nan 0.000 0.507 54 T N -3.397 111.146 114.554 -0.018 0.000 2.951 54 T HA 0.049 4.398 4.350 -0.002 0.000 0.268 54 T C 1.191 175.879 174.700 -0.020 0.000 1.073 54 T CA 0.831 62.918 62.100 -0.022 0.000 1.134 54 T CB 0.086 68.937 68.868 -0.029 0.000 0.884 54 T HN 0.084 nan 8.240 nan 0.000 0.479 55 A N 0.417 123.226 122.820 -0.019 0.000 2.701 55 A HA 0.749 5.068 4.320 -0.002 0.000 0.297 55 A C 1.214 178.787 177.584 -0.019 0.000 1.197 55 A CA 0.045 52.071 52.037 -0.018 0.000 0.963 55 A CB -0.776 18.213 19.000 -0.017 0.000 1.175 55 A HN 1.195 nan 8.150 nan 0.000 0.531 56 G N -0.979 107.809 108.800 -0.020 0.000 2.562 56 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.250 56 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.250 56 G C 0.974 175.854 174.900 -0.034 0.000 1.269 56 G CA -0.136 44.949 45.100 -0.025 0.000 0.919 56 G HN 0.732 nan 8.290 nan 0.000 0.574 57 c N 0.624 119.194 118.600 -0.050 0.000 2.432 57 c HA 0.074 4.643 4.570 -0.002 0.000 0.282 57 c C 3.162 177.197 174.090 -0.091 0.000 1.388 57 c CA 1.951 58.230 56.329 -0.084 0.000 1.777 57 c CB -1.720 40.723 42.510 -0.111 0.000 1.882 57 c HN 0.860 nan 8.230 nan 0.000 0.520 58 T N 1.546 116.067 114.554 -0.055 0.000 2.665 58 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 58 T C 1.747 176.438 174.700 -0.015 0.000 1.035 58 T CA 2.071 64.149 62.100 -0.036 0.000 1.151 58 T CB -0.449 68.408 68.868 -0.018 0.000 0.862 58 T HN 0.749 nan 8.240 nan 0.000 0.438 59 S N 1.328 117.025 115.700 -0.006 0.000 2.660 59 S HA 0.368 4.837 4.470 -0.002 0.000 0.223 59 S C 1.962 176.613 174.600 0.086 0.000 0.963 59 S CA 0.302 58.516 58.200 0.023 0.000 0.932 59 S CB -0.345 62.854 63.200 -0.002 0.000 0.775 59 S HN 0.520 nan 8.310 nan 0.000 0.531 60 A N 1.279 124.132 122.820 0.056 0.000 2.119 60 A HA 0.537 4.856 4.320 -0.002 0.000 0.216 60 A C 1.553 179.263 177.584 0.209 0.000 1.152 60 A CA 0.579 52.673 52.037 0.095 0.000 0.708 60 A CB -1.005 17.960 19.000 -0.059 0.000 0.805 60 A HN 1.345 nan 8.150 nan 0.000 0.460 61 G N -1.109 107.823 108.800 0.220 0.000 2.568 61 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.222 61 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.222 61 G C -3.075 171.942 174.900 0.196 0.000 1.321 61 G CA -0.271 44.978 45.100 0.250 0.000 0.893 61 G HN 0.458 nan 8.290 nan 0.000 0.569 62 P HA 0.470 nan 4.420 nan 0.000 0.284 62 P C -0.211 177.028 177.300 -0.101 0.000 1.287 62 P CA -0.728 62.364 63.100 -0.013 0.000 0.824 62 P CB 0.299 31.923 31.700 -0.126 0.000 1.180 63 H N -0.862 118.012 119.070 -0.326 0.000 3.092 63 H HA -0.051 4.504 4.556 -0.001 0.000 0.332 63 H C -0.085 175.063 175.328 -0.300 0.000 1.029 63 H CA -0.311 55.450 56.048 -0.478 0.000 1.376 63 H CB -0.170 29.331 29.762 -0.435 0.000 1.329 63 H HN 0.295 nan 8.280 nan 0.000 0.598 64 F N 3.635 123.459 119.950 -0.209 0.000 2.494 64 F HA 0.096 4.622 4.527 -0.002 0.000 0.369 64 F C -0.114 175.569 175.800 -0.195 0.000 1.098 64 F CA -0.698 57.177 58.000 -0.209 0.000 1.154 64 F CB -0.084 38.817 39.000 -0.166 0.000 1.103 64 F HN 0.482 nan 8.300 nan 0.000 0.549 65 N N 6.975 125.305 118.700 -0.615 0.000 2.710 65 N HA 0.372 5.111 4.740 -0.002 0.000 0.244 65 N C -2.713 172.495 175.510 -0.503 0.000 1.321 65 N CA -1.305 51.392 53.050 -0.588 0.000 0.758 65 N CB 0.563 38.806 38.487 -0.405 0.000 1.284 65 N HN 0.260 nan 8.380 nan 0.000 0.530 80 H N 0.148 119.153 119.070 -0.110 0.000 2.629 80 H HA 0.125 4.680 4.556 -0.002 0.000 0.357 80 H C 1.087 176.300 175.328 -0.193 0.000 1.121 80 H CA -0.474 55.478 56.048 -0.160 0.000 1.406 80 H CB 1.590 31.268 29.762 -0.140 0.000 1.456 80 H HN 0.320 nan 8.280 nan 0.000 0.579 81 V N 2.597 122.404 119.914 -0.178 0.000 2.568 81 V HA -0.202 3.917 4.120 -0.002 0.000 0.253 81 V C 2.054 178.102 176.094 -0.076 0.000 1.072 81 V CA 2.266 64.410 62.300 -0.259 0.000 1.084 81 V CB -0.559 30.894 31.823 -0.616 0.000 0.676 81 V HN 1.058 nan 8.190 nan 0.000 0.469 82 G N -1.136 107.651 108.800 -0.021 0.000 3.126 82 G HA2 0.033 3.992 3.960 -0.002 0.000 0.224 82 G HA3 0.033 3.992 3.960 -0.002 0.000 0.224 82 G C -0.001 174.910 174.900 0.018 0.000 1.142 82 G CA -0.245 44.884 45.100 0.049 0.000 0.759 82 G HN 0.435 nan 8.290 nan 0.000 0.550 83 D N 1.354 121.765 120.400 0.018 0.000 2.383 83 D HA 0.147 4.786 4.640 -0.002 0.000 0.245 83 D C 1.073 177.356 176.300 -0.029 0.000 1.263 83 D CA 0.023 54.050 54.000 0.045 0.000 0.936 83 D CB 1.381 42.170 40.800 -0.019 0.000 1.053 83 D HN 0.142 nan 8.370 nan 0.000 0.507 84 L N 1.441 122.602 121.223 -0.103 0.000 2.685 84 L HA 0.203 4.542 4.340 -0.002 0.000 0.233 84 L C 1.656 178.548 176.870 0.037 0.000 1.173 84 L CA -0.243 54.594 54.840 -0.005 0.000 0.961 84 L CB -0.386 41.679 42.059 0.010 0.000 1.217 84 L HN 0.555 nan 8.230 nan 0.000 0.478 85 G N 1.040 109.799 108.800 -0.068 0.000 2.536 85 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.277 85 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.277 85 G C -0.075 174.813 174.900 -0.020 0.000 1.155 85 G CA -0.164 44.919 45.100 -0.028 0.000 0.960 85 G HN 0.341 nan 8.290 nan 0.000 0.544 86 N N -0.357 118.365 118.700 0.037 0.000 2.455 86 N HA 0.666 5.405 4.740 -0.002 0.000 0.278 86 N C -0.372 175.135 175.510 -0.005 0.000 1.291 86 N CA 0.294 53.371 53.050 0.044 0.000 0.780 86 N CB 2.407 40.909 38.487 0.024 0.000 1.520 86 N HN 1.341 nan 8.380 nan 0.000 0.486 87 V N -2.082 117.811 119.914 -0.034 0.000 2.960 87 V HA 0.764 4.883 4.120 -0.002 0.000 0.315 87 V C -0.244 175.840 176.094 -0.016 0.000 1.087 87 V CA -0.553 61.670 62.300 -0.128 0.000 0.982 87 V CB 1.721 33.332 31.823 -0.352 0.000 1.039 87 V HN 0.588 nan 8.190 nan 0.000 0.437 88 T N 2.747 117.283 114.554 -0.031 0.000 2.809 88 T HA 0.743 5.092 4.350 -0.002 0.000 0.296 88 T C 0.018 174.732 174.700 0.023 0.000 1.015 88 T CA 0.097 62.200 62.100 0.005 0.000 0.954 88 T CB 1.131 69.990 68.868 -0.016 0.000 0.950 88 T HN 1.317 nan 8.240 nan 0.000 0.450 89 A N 3.725 126.592 122.820 0.078 0.000 2.309 89 A HA 0.563 4.882 4.320 -0.002 0.000 0.290 89 A C 0.507 178.114 177.584 0.038 0.000 1.206 89 A CA -0.862 51.215 52.037 0.067 0.000 0.850 89 A CB -0.011 19.070 19.000 0.135 0.000 1.118 89 A HN 0.888 nan 8.150 nan 0.000 0.523 90 D N 2.044 122.455 120.400 0.018 0.000 2.356 90 D HA 0.031 4.670 4.640 -0.002 0.000 0.258 90 D C 1.138 177.447 176.300 0.015 0.000 1.279 90 D CA 0.014 54.021 54.000 0.011 0.000 1.016 90 D CB 0.410 41.212 40.800 0.004 0.000 1.107 90 D HN 0.517 nan 8.370 nan 0.000 0.544 91 K N -1.222 119.184 120.400 0.010 0.000 2.442 91 K HA -0.106 4.213 4.320 -0.002 0.000 0.198 91 K C -0.176 176.431 176.600 0.012 0.000 1.044 91 K CA 0.928 57.221 56.287 0.011 0.000 0.948 91 K CB -0.218 32.286 32.500 0.007 0.000 0.762 91 K HN 0.301 nan 8.250 nan 0.000 0.472 92 D N 0.673 121.079 120.400 0.010 0.000 2.525 92 D HA 0.225 4.864 4.640 -0.002 0.000 0.229 92 D C 0.207 176.512 176.300 0.009 0.000 1.202 92 D CA 0.368 54.373 54.000 0.008 0.000 0.828 92 D CB 0.893 41.696 40.800 0.004 0.000 1.008 92 D HN 0.261 nan 8.370 nan 0.000 0.493 93 A N -0.426 122.404 122.820 0.016 0.000 2.861 93 A HA -0.216 4.103 4.320 -0.002 0.000 0.261 93 A C 0.395 177.981 177.584 0.004 0.000 1.351 93 A CA 0.629 52.677 52.037 0.018 0.000 0.904 93 A CB -1.956 17.051 19.000 0.011 0.000 1.076 93 A HN 0.214 nan 8.150 nan 0.000 0.729 94 V N 0.145 120.060 119.914 0.002 0.000 2.347 94 V HA 0.645 4.764 4.120 -0.002 0.000 0.280 94 V C 0.641 176.728 176.094 -0.012 0.000 1.021 94 V CA -0.119 62.175 62.300 -0.009 0.000 0.847 94 V CB 1.255 33.073 31.823 -0.008 0.000 0.990 94 V HN 1.307 nan 8.190 nan 0.000 0.444 95 A N 3.669 126.472 122.820 -0.029 0.000 2.276 95 A HA 0.496 4.815 4.320 -0.002 0.000 0.300 95 A C -0.152 177.396 177.584 -0.061 0.000 1.235 95 A CA -0.342 51.668 52.037 -0.045 0.000 0.867 95 A CB 0.266 19.223 19.000 -0.071 0.000 1.137 95 A HN 0.751 nan 8.150 nan 0.000 0.527 96 D N 3.155 123.526 120.400 -0.048 0.000 2.412 96 D HA 0.384 5.022 4.640 -0.002 0.000 0.224 96 D C -0.718 175.551 176.300 -0.051 0.000 1.093 96 D CA 0.027 54.005 54.000 -0.037 0.000 0.850 96 D CB 1.447 42.239 40.800 -0.014 0.000 1.046 96 D HN 0.202 nan 8.370 nan 0.000 0.507 97 V N 2.705 122.579 119.914 -0.067 0.000 2.432 97 V HA 0.347 4.466 4.120 -0.002 0.000 0.275 97 V C 0.484 176.587 176.094 0.015 0.000 1.043 97 V CA -0.341 61.904 62.300 -0.092 0.000 0.925 97 V CB 1.396 33.098 31.823 -0.202 0.000 0.985 97 V HN 0.494 nan 8.190 nan 0.000 0.466 98 S N 5.747 121.457 115.700 0.016 0.000 2.721 98 S HA 0.687 5.156 4.470 -0.002 0.000 0.264 98 S C -0.887 173.747 174.600 0.055 0.000 1.161 98 S CA -0.400 57.843 58.200 0.071 0.000 1.113 98 S CB 0.283 63.507 63.200 0.040 0.000 1.079 98 S HN 0.578 nan 8.310 nan 0.000 0.479 99 I N 2.678 123.302 120.570 0.090 0.000 3.002 99 I HA 0.576 4.745 4.170 -0.002 0.000 0.310 99 I C -0.463 175.717 176.117 0.105 0.000 1.087 99 I CA -0.738 60.616 61.300 0.090 0.000 1.017 99 I CB 2.375 40.451 38.000 0.126 0.000 1.226 99 I HN 0.564 nan 8.210 nan 0.000 0.443 100 E N 2.879 123.134 120.200 0.093 0.000 2.542 100 E HA 0.239 4.587 4.350 -0.002 0.000 0.298 100 E C -1.870 174.784 176.600 0.090 0.000 0.980 100 E CA -0.443 56.014 56.400 0.096 0.000 0.792 100 E CB 1.385 31.128 29.700 0.072 0.000 1.463 100 E HN 0.567 nan 8.360 nan 0.000 0.389 101 D N 1.092 121.558 120.400 0.109 0.000 2.228 101 D HA 0.381 5.020 4.640 -0.002 0.000 0.247 101 D C -0.073 176.286 176.300 0.100 0.000 0.995 101 D CA -0.441 53.618 54.000 0.099 0.000 0.903 101 D CB 1.727 42.593 40.800 0.111 0.000 1.205 101 D HN 0.188 nan 8.370 nan 0.000 0.459 102 S N 0.710 116.461 115.700 0.085 0.000 2.666 102 S HA 0.102 4.571 4.470 -0.002 0.000 0.239 102 S C 1.252 175.911 174.600 0.099 0.000 1.031 102 S CA -0.374 57.876 58.200 0.084 0.000 1.015 102 S CB 0.693 63.931 63.200 0.063 0.000 0.981 102 S HN 0.359 nan 8.310 nan 0.000 0.547 103 V N 2.555 122.532 119.914 0.106 0.000 2.500 103 V HA 0.178 4.297 4.120 -0.002 0.000 0.243 103 V C 1.199 177.412 176.094 0.199 0.000 1.039 103 V CA 0.559 62.942 62.300 0.138 0.000 1.053 103 V CB -0.367 31.492 31.823 0.060 0.000 0.695 103 V HN 0.563 nan 8.190 nan 0.000 0.463 104 I N -1.319 119.344 120.570 0.154 0.000 3.194 104 I HA 0.457 4.626 4.170 -0.002 0.000 0.283 104 I C 0.131 176.355 176.117 0.178 0.000 1.199 104 I CA 0.419 61.828 61.300 0.181 0.000 1.328 104 I CB 0.766 38.862 38.000 0.160 0.000 1.404 104 I HN 0.131 nan 8.210 nan 0.000 0.618 105 S N 1.695 117.491 115.700 0.160 0.000 2.537 105 S HA 0.457 4.926 4.470 -0.002 0.000 0.271 105 S C 0.048 174.682 174.600 0.057 0.000 1.148 105 S CA -0.804 57.462 58.200 0.110 0.000 0.868 105 S CB 1.586 64.843 63.200 0.096 0.000 1.115 105 S HN 0.688 nan 8.310 nan 0.000 0.461 106 L N 2.450 123.698 121.223 0.043 0.000 2.558 106 L HA 0.277 4.616 4.340 -0.002 0.000 0.225 106 L C 0.707 177.577 176.870 0.001 0.000 1.128 106 L CA 0.300 55.140 54.840 0.001 0.000 0.868 106 L CB 0.052 42.127 42.059 0.027 0.000 1.006 106 L HN 0.693 nan 8.230 nan 0.000 0.454 107 S N -1.433 114.277 115.700 0.018 0.000 2.570 107 S HA 0.751 5.220 4.470 -0.002 0.000 0.270 107 S C -0.153 174.454 174.600 0.012 0.000 1.149 107 S CA -0.010 58.196 58.200 0.011 0.000 0.837 107 S CB 2.337 65.543 63.200 0.011 0.000 1.124 107 S HN 0.347 nan 8.310 nan 0.000 0.465 108 G N 2.306 111.109 108.800 0.005 0.000 2.527 108 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.227 108 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.227 108 G C 0.073 174.968 174.900 -0.008 0.000 1.291 108 G CA 0.532 45.626 45.100 -0.010 0.000 0.904 108 G HN 0.764 nan 8.290 nan 0.000 0.577 109 D N 0.215 120.567 120.400 -0.080 0.000 2.123 109 D HA -0.043 4.596 4.640 -0.002 0.000 0.196 109 D C 1.547 177.867 176.300 0.033 0.000 0.992 109 D CA 1.844 55.775 54.000 -0.116 0.000 0.833 109 D CB -0.241 40.361 40.800 -0.330 0.000 0.954 109 D HN 0.647 nan 8.370 nan 0.000 0.455 110 H N -0.857 118.265 119.070 0.087 0.000 2.539 110 H HA 0.290 4.845 4.556 -0.002 0.000 0.293 110 H C -0.045 175.399 175.328 0.193 0.000 1.156 110 H CA -0.993 55.153 56.048 0.164 0.000 1.012 110 H CB 0.200 30.020 29.762 0.097 0.000 1.600 110 H HN -0.002 nan 8.280 nan 0.000 0.538 111 C N 1.973 121.399 119.300 0.211 0.000 2.611 111 C HA 0.024 4.483 4.460 -0.002 0.000 0.416 111 C C 1.914 176.888 174.990 -0.027 0.000 1.366 111 C CA 0.045 59.106 59.018 0.071 0.000 1.761 111 C CB -1.184 26.567 27.740 0.018 0.000 2.619 111 C HN 0.854 nan 8.230 nan 0.000 0.606 112 I N 4.829 125.320 120.570 -0.132 0.000 4.154 112 I HA 0.354 4.523 4.170 -0.002 0.000 0.334 112 I C 0.214 176.132 176.117 -0.332 0.000 1.371 112 I CA -0.258 60.859 61.300 -0.304 0.000 1.110 112 I CB -0.353 37.494 38.000 -0.256 0.000 1.085 112 I HN 0.336 nan 8.210 nan 0.000 0.398 113 I N 3.395 123.817 120.570 -0.246 0.000 2.752 113 I HA 0.160 4.329 4.170 -0.002 0.000 0.287 113 I C 1.552 177.557 176.117 -0.186 0.000 1.188 113 I CA 1.316 62.490 61.300 -0.210 0.000 1.427 113 I CB -0.227 37.690 38.000 -0.138 0.000 1.365 113 I HN 0.581 nan 8.210 nan 0.000 0.585 114 G N 5.524 114.230 108.800 -0.157 0.000 2.159 114 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.256 114 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.256 114 G C 0.430 175.250 174.900 -0.134 0.000 0.977 114 G CA -0.128 44.902 45.100 -0.117 0.000 0.652 114 G HN 0.645 nan 8.290 nan 0.000 0.531 115 R N -0.699 119.682 120.500 -0.199 0.000 2.923 115 R HA 0.705 5.044 4.340 -0.002 0.000 0.252 115 R C -0.638 175.578 176.300 -0.141 0.000 1.130 115 R CA -0.511 55.462 56.100 -0.211 0.000 1.043 115 R CB 1.016 31.073 30.300 -0.404 0.000 1.205 115 R HN 0.115 nan 8.270 nan 0.000 0.495 116 T N 1.735 116.239 114.554 -0.084 0.000 2.824 116 T HA 0.314 4.663 4.350 -0.002 0.000 0.280 116 T C -0.847 173.859 174.700 0.009 0.000 0.995 116 T CA -0.594 61.490 62.100 -0.027 0.000 1.009 116 T CB 1.105 69.977 68.868 0.005 0.000 0.955 116 T HN 0.149 nan 8.240 nan 0.000 0.452 117 L N 4.978 126.206 121.223 0.008 0.000 2.289 117 L HA 0.711 5.050 4.340 -0.002 0.000 0.285 117 L C -1.032 175.872 176.870 0.056 0.000 1.049 117 L CA -0.370 54.485 54.840 0.025 0.000 0.804 117 L CB 0.917 43.002 42.059 0.043 0.000 1.195 117 L HN 0.441 nan 8.230 nan 0.000 0.428 118 V N 5.525 125.503 119.914 0.106 0.000 2.588 118 V HA 0.516 4.635 4.120 -0.002 0.000 0.304 118 V C -0.575 175.604 176.094 0.141 0.000 1.042 118 V CA -0.858 61.473 62.300 0.051 0.000 0.877 118 V CB 1.835 33.598 31.823 -0.099 0.000 0.996 118 V HN 0.578 nan 8.190 nan 0.000 0.425 119 V N 4.699 124.677 119.914 0.106 0.000 2.398 119 V HA 0.556 4.675 4.120 -0.002 0.000 0.286 119 V C -0.228 175.903 176.094 0.062 0.000 1.026 119 V CA -0.137 62.294 62.300 0.218 0.000 0.868 119 V CB 1.133 33.060 31.823 0.174 0.000 0.982 119 V HN 0.922 nan 8.190 nan 0.000 0.443 120 H N 3.734 122.958 119.070 0.256 0.000 2.517 120 H HA 0.292 4.846 4.556 -0.002 0.000 0.346 120 H C 0.658 176.141 175.328 0.259 0.000 1.222 120 H CA 0.051 56.245 56.048 0.243 0.000 1.314 120 H CB 1.890 31.835 29.762 0.306 0.000 1.609 120 H HN 0.824 nan 8.280 nan 0.000 0.571 121 E N 1.097 121.507 120.200 0.351 0.000 2.047 121 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 121 E C -0.199 176.622 176.600 0.368 0.000 0.987 121 E CA 1.137 57.715 56.400 0.297 0.000 0.799 121 E CB 0.409 30.222 29.700 0.188 0.000 0.752 121 E HN 0.417 nan 8.360 nan 0.000 0.449 122 K N -0.733 119.825 120.400 0.262 0.000 2.307 122 K HA 0.583 4.902 4.320 -0.002 0.000 0.239 122 K C -0.779 175.876 176.600 0.092 0.000 1.083 122 K CA -0.525 55.830 56.287 0.113 0.000 0.913 122 K CB 1.545 34.090 32.500 0.075 0.000 1.322 122 K HN 0.080 nan 8.250 nan 0.000 0.514 123 A N 0.521 123.346 122.820 0.008 0.000 2.272 123 A HA 0.249 4.567 4.320 -0.002 0.000 0.275 123 A C -0.565 177.054 177.584 0.059 0.000 1.096 123 A CA 0.022 52.068 52.037 0.016 0.000 0.822 123 A CB 0.463 19.442 19.000 -0.034 0.000 1.088 123 A HN 0.697 nan 8.150 nan 0.000 0.495 141 G N 0.046 108.930 108.800 0.140 0.000 2.698 141 G HA2 0.270 4.229 3.960 -0.002 0.000 0.225 141 G HA3 0.270 4.229 3.960 -0.002 0.000 0.225 141 G C 0.215 175.260 174.900 0.243 0.000 1.345 141 G CA 0.112 45.311 45.100 0.164 0.000 0.871 141 G HN 2.043 nan 8.290 nan 0.000 0.540 142 S N -0.351 115.447 115.700 0.163 0.000 2.554 142 S HA 0.337 4.806 4.470 -0.002 0.000 0.290 142 S C 0.604 175.279 174.600 0.125 0.000 1.309 142 S CA 0.760 59.034 58.200 0.124 0.000 1.047 142 S CB 0.450 63.695 63.200 0.075 0.000 0.828 142 S HN 0.845 nan 8.310 nan 0.000 0.509 143 R N 2.322 122.834 120.500 0.019 0.000 2.202 143 R HA 0.317 4.656 4.340 -0.002 0.000 0.334 143 R C 0.582 176.835 176.300 -0.078 0.000 1.036 143 R CA -0.432 55.589 56.100 -0.131 0.000 0.878 143 R CB 0.260 30.426 30.300 -0.223 0.000 1.067 143 R HN 0.661 nan 8.270 nan 0.000 0.457 144 L N 1.373 122.558 121.223 -0.063 0.000 2.179 144 L HA 0.163 4.502 4.340 -0.002 0.000 0.208 144 L C 0.851 177.692 176.870 -0.049 0.000 1.096 144 L CA 0.608 55.423 54.840 -0.040 0.000 0.779 144 L CB -0.066 41.965 42.059 -0.047 0.000 0.922 144 L HN 0.702 nan 8.230 nan 0.000 0.443 145 A N -1.099 121.686 122.820 -0.059 0.000 2.599 145 A HA 0.589 4.908 4.320 -0.002 0.000 0.294 145 A C -1.052 176.511 177.584 -0.036 0.000 1.055 145 A CA -0.528 51.485 52.037 -0.039 0.000 0.683 145 A CB 0.929 19.915 19.000 -0.025 0.000 1.278 145 A HN 0.208 nan 8.150 nan 0.000 0.412 146 c N -1.019 117.567 118.600 -0.024 0.000 3.316 146 c HA 1.075 5.644 4.570 -0.002 0.000 0.360 146 c C 0.124 174.214 174.090 -0.001 0.000 1.560 146 c CA -0.218 56.102 56.329 -0.015 0.000 1.229 146 c CB 1.162 43.641 42.510 -0.051 0.000 1.823 146 c HN 2.683 nan 8.230 nan 0.000 0.440 147 G N -0.266 108.536 108.800 0.003 0.000 2.633 147 G HA2 0.560 4.518 3.960 -0.002 0.000 0.299 147 G HA3 0.560 4.518 3.960 -0.002 0.000 0.299 147 G C -1.630 173.266 174.900 -0.007 0.000 1.501 147 G CA -0.366 44.736 45.100 0.004 0.000 0.887 147 G HN 1.275 nan 8.290 nan 0.000 0.561 148 V N 2.311 122.214 119.914 -0.018 0.000 2.614 148 V HA 0.228 4.346 4.120 -0.002 0.000 0.291 148 V C 0.861 176.922 176.094 -0.056 0.000 1.049 148 V CA -0.197 62.080 62.300 -0.039 0.000 1.038 148 V CB 1.179 32.981 31.823 -0.035 0.000 0.980 148 V HN 0.554 nan 8.190 nan 0.000 0.481 149 I N 4.923 125.427 120.570 -0.109 0.000 2.421 149 I HA 0.313 4.482 4.170 -0.002 0.000 0.291 149 I C 1.048 177.080 176.117 -0.142 0.000 1.089 149 I CA 0.556 61.754 61.300 -0.170 0.000 1.354 149 I CB 0.257 38.048 38.000 -0.349 0.000 1.413 149 I HN 0.740 nan 8.210 nan 0.000 0.513 150 G N 6.586 115.331 108.800 -0.090 0.000 2.509 150 G HA2 0.690 4.649 3.960 -0.002 0.000 0.328 150 G HA3 0.690 4.649 3.960 -0.002 0.000 0.328 150 G C -0.493 174.373 174.900 -0.058 0.000 1.194 150 G CA -0.799 44.262 45.100 -0.065 0.000 0.967 150 G HN 0.469 nan 8.290 nan 0.000 0.488 151 I N 1.327 121.873 120.570 -0.041 0.000 2.371 151 I HA 0.401 4.570 4.170 -0.002 0.000 0.290 151 I C 0.924 177.038 176.117 -0.005 0.000 1.028 151 I CA -0.231 61.054 61.300 -0.025 0.000 1.345 151 I CB 1.346 39.333 38.000 -0.021 0.000 1.407 151 I HN 0.512 nan 8.210 nan 0.000 0.501 152 A N 6.223 129.048 122.820 0.008 0.000 2.248 152 A HA 0.454 4.773 4.320 -0.002 0.000 0.316 152 A C -0.152 177.448 177.584 0.026 0.000 1.101 152 A CA -0.415 51.634 52.037 0.020 0.000 0.875 152 A CB 0.918 19.936 19.000 0.030 0.000 1.207 152 A HN 0.726 nan 8.150 nan 0.000 0.504 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481