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_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA 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 0.690 115.278 114.554 0.057 0.000 2.910 2 T HA 0.608 4.963 4.350 0.009 0.000 0.293 2 T C -0.153 174.595 174.700 0.081 0.000 1.015 2 T CA 0.188 62.322 62.100 0.055 0.000 1.094 2 T CB 0.368 69.259 68.868 0.039 0.000 0.968 2 T HN 0.490 nan 8.240 nan 0.000 0.521 3 K N 1.933 122.378 120.400 0.074 0.000 2.426 3 K HA 0.799 5.124 4.320 0.009 0.000 0.251 3 K C -1.058 175.581 176.600 0.065 0.000 0.941 3 K CA -1.190 55.156 56.287 0.097 0.000 0.808 3 K CB 2.399 34.965 32.500 0.109 0.000 1.265 3 K HN 0.703 nan 8.250 nan 0.000 0.432 4 A N 1.027 123.901 122.820 0.089 0.000 2.532 4 A HA 0.870 5.196 4.320 0.009 0.000 0.290 4 A C -1.576 176.082 177.584 0.122 0.000 1.143 4 A CA -0.791 51.275 52.037 0.048 0.000 0.728 4 A CB 2.092 21.044 19.000 -0.079 0.000 1.317 4 A HN 0.429 nan 8.150 nan 0.000 0.414 5 V N -1.186 118.780 119.914 0.087 0.000 3.147 5 V HA 0.712 4.838 4.120 0.009 0.000 0.306 5 V C -1.562 174.593 176.094 0.101 0.000 1.209 5 V CA -0.198 62.166 62.300 0.107 0.000 1.023 5 V CB 1.894 33.726 31.823 0.014 0.000 1.059 5 V HN 1.827 nan 8.190 nan 0.000 0.435 6 C N 4.388 123.759 119.300 0.119 0.000 2.642 6 C HA 0.745 5.211 4.460 0.009 0.000 0.344 6 C C -1.039 173.985 174.990 0.056 0.000 1.110 6 C CA -0.323 58.753 59.018 0.096 0.000 1.298 6 C CB 0.799 28.652 27.740 0.187 0.000 1.827 6 C HN 0.834 nan 8.230 nan 0.000 0.467 7 V N 7.547 127.480 119.914 0.031 0.000 2.318 7 V HA 0.341 4.467 4.120 0.009 0.000 0.271 7 V C 0.177 176.284 176.094 0.022 0.000 1.030 7 V CA -0.151 62.160 62.300 0.019 0.000 0.844 7 V CB 1.001 32.828 31.823 0.007 0.000 1.015 7 V HN 0.754 nan 8.190 nan 0.000 0.460 8 L N 5.933 127.173 121.223 0.029 0.000 2.331 8 L HA 0.519 4.865 4.340 0.009 0.000 0.278 8 L C 0.237 177.112 176.870 0.008 0.000 1.106 8 L CA 0.148 55.005 54.840 0.028 0.000 0.824 8 L CB 0.568 42.657 42.059 0.050 0.000 1.142 8 L HN 0.551 nan 8.230 nan 0.000 0.443 9 K N 1.671 122.071 120.400 -0.000 0.000 2.542 9 K HA 0.742 5.067 4.320 0.009 0.000 0.259 9 K C -0.710 175.881 176.600 -0.015 0.000 0.932 9 K CA -0.703 55.579 56.287 -0.008 0.000 0.820 9 K CB 2.605 35.101 32.500 -0.007 0.000 1.345 9 K HN 0.728 nan 8.250 nan 0.000 0.432 10 G N 0.547 109.337 108.800 -0.017 0.000 2.682 10 G HA2 0.183 4.148 3.960 0.009 0.000 0.290 10 G HA3 0.183 4.148 3.960 0.009 0.000 0.290 10 G C -0.387 174.504 174.900 -0.016 0.000 1.425 10 G CA -0.528 44.560 45.100 -0.021 0.000 0.807 10 G HN 0.501 nan 8.290 nan 0.000 0.482 11 D N -0.182 120.209 120.400 -0.015 0.000 2.158 11 D HA -0.012 4.634 4.640 0.009 0.000 0.197 11 D C 1.962 178.257 176.300 -0.009 0.000 0.995 11 D CA 1.723 55.716 54.000 -0.011 0.000 0.846 11 D CB -0.260 40.535 40.800 -0.009 0.000 0.941 11 D HN 0.527 nan 8.370 nan 0.000 0.456 12 G N 0.088 108.881 108.800 -0.011 0.000 2.525 12 G HA2 0.209 4.175 3.960 0.009 0.000 0.276 12 G HA3 0.209 4.175 3.960 0.009 0.000 0.276 12 G C -1.644 173.249 174.900 -0.011 0.000 1.388 12 G CA -0.505 44.589 45.100 -0.009 0.000 1.050 12 G HN 0.035 nan 8.290 nan 0.000 0.520 13 P HA 0.090 nan 4.420 nan 0.000 0.241 13 P C 0.342 177.630 177.300 -0.020 0.000 1.191 13 P CA -0.117 62.975 63.100 -0.012 0.000 0.771 13 P CB -0.000 31.695 31.700 -0.009 0.000 0.929 14 V N 2.010 121.907 119.914 -0.028 0.000 2.599 14 V HA 0.125 4.251 4.120 0.009 0.000 0.300 14 V C 0.506 176.583 176.094 -0.028 0.000 1.034 14 V CA 0.447 62.723 62.300 -0.041 0.000 1.115 14 V CB -0.720 31.070 31.823 -0.056 0.000 0.934 14 V HN 0.307 nan 8.190 nan 0.000 0.485 15 Q N 3.552 123.336 119.800 -0.026 0.000 2.594 15 Q HA 0.735 5.081 4.340 0.009 0.000 0.278 15 Q C -0.713 175.279 176.000 -0.014 0.000 0.961 15 Q CA -0.516 55.278 55.803 -0.015 0.000 0.844 15 Q CB 2.124 30.855 28.738 -0.011 0.000 1.475 15 Q HN 0.998 nan 8.270 nan 0.000 0.389 16 G N 0.773 109.570 108.800 -0.006 0.000 2.349 16 G HA2 0.526 4.491 3.960 0.009 0.000 0.294 16 G HA3 0.526 4.491 3.960 0.009 0.000 0.294 16 G C -1.822 173.077 174.900 -0.001 0.000 1.380 16 G CA -0.788 44.308 45.100 -0.007 0.000 0.811 16 G HN 0.582 nan 8.290 nan 0.000 0.519 17 I N 0.765 121.327 120.570 -0.014 0.000 2.533 17 I HA 0.461 4.637 4.170 0.009 0.000 0.290 17 I C -0.879 175.196 176.117 -0.070 0.000 1.056 17 I CA -0.860 60.424 61.300 -0.026 0.000 1.057 17 I CB 1.972 39.956 38.000 -0.028 0.000 1.240 17 I HN 0.183 nan 8.210 nan 0.000 0.423 18 I N 4.877 125.399 120.570 -0.081 0.000 2.608 18 I HA 0.393 4.569 4.170 0.009 0.000 0.295 18 I C -0.585 175.313 176.117 -0.364 0.000 1.049 18 I CA -0.729 60.448 61.300 -0.206 0.000 1.063 18 I CB 1.919 39.879 38.000 -0.066 0.000 1.248 18 I HN 0.582 nan 8.210 nan 0.000 0.424 19 N N 4.706 122.922 118.700 -0.807 0.000 2.314 19 N HA 0.679 5.424 4.740 0.009 0.000 0.304 19 N C -1.479 173.329 175.510 -1.170 0.000 1.073 19 N CA -0.377 52.067 53.050 -1.011 0.000 0.822 19 N CB 2.032 39.508 38.487 -1.685 0.000 1.280 19 N HN 0.239 nan 8.380 nan 0.000 0.489 20 F N 0.478 120.140 119.950 -0.480 0.000 2.529 20 F HA 0.452 4.983 4.527 0.007 0.000 0.320 20 F C 0.073 175.847 175.800 -0.044 0.000 1.118 20 F CA -0.669 57.217 58.000 -0.189 0.000 0.915 20 F CB 1.933 40.879 39.000 -0.089 0.000 1.161 20 F HN 0.310 nan 8.300 nan 0.000 0.445 21 E N 2.452 122.835 120.200 0.305 0.000 2.308 21 E HA 0.283 4.638 4.350 0.009 0.000 0.275 21 E C -1.751 174.994 176.600 0.242 0.000 0.890 21 E CA -0.664 55.921 56.400 0.308 0.000 0.754 21 E CB 2.126 32.101 29.700 0.458 0.000 1.207 21 E HN 0.731 nan 8.360 nan 0.000 0.426 22 Q N 4.551 124.454 119.800 0.171 0.000 2.695 22 Q HA 0.219 4.564 4.340 0.009 0.000 0.246 22 Q C -0.060 175.997 176.000 0.095 0.000 0.961 22 Q CA -0.242 55.639 55.803 0.129 0.000 0.708 22 Q CB 0.877 29.683 28.738 0.113 0.000 1.282 22 Q HN 0.551 nan 8.270 nan 0.000 0.482 23 K N 0.691 121.143 120.400 0.086 0.000 2.063 23 K HA -0.089 4.236 4.320 0.009 0.000 0.208 23 K C 0.221 176.851 176.600 0.049 0.000 1.048 23 K CA 1.040 57.365 56.287 0.064 0.000 0.928 23 K CB 0.266 32.797 32.500 0.051 0.000 0.713 23 K HN 0.374 nan 8.250 nan 0.000 0.442 24 E N 0.518 120.746 120.200 0.047 0.000 2.227 24 E HA 0.238 4.594 4.350 0.009 0.000 0.268 24 E C -0.924 175.697 176.600 0.035 0.000 0.907 24 E CA -0.524 55.898 56.400 0.036 0.000 0.786 24 E CB 2.009 31.727 29.700 0.029 0.000 1.191 24 E HN -0.124 nan 8.360 nan 0.000 0.411 25 S N 1.976 117.692 115.700 0.027 0.000 2.558 25 S HA -0.065 4.411 4.470 0.009 0.000 0.293 25 S C 1.085 175.697 174.600 0.019 0.000 1.292 25 S CA 0.679 58.891 58.200 0.021 0.000 1.063 25 S CB -0.046 63.162 63.200 0.013 0.000 0.831 25 S HN 0.718 nan 8.310 nan 0.000 0.499 26 N N 0.535 119.245 118.700 0.017 0.000 2.951 26 N HA -0.162 4.583 4.740 0.009 0.000 0.218 26 N C 0.473 176.000 175.510 0.028 0.000 0.858 26 N CA 1.795 54.853 53.050 0.013 0.000 1.050 26 N CB -1.633 36.856 38.487 0.003 0.000 1.012 26 N HN 0.771 nan 8.380 nan 0.000 0.611 27 G N -0.244 108.577 108.800 0.035 0.000 2.647 27 G HA2 0.395 4.361 3.960 0.009 0.000 0.271 27 G HA3 0.395 4.361 3.960 0.009 0.000 0.271 27 G C -2.377 172.558 174.900 0.059 0.000 1.300 27 G CA -0.200 44.926 45.100 0.043 0.000 0.997 27 G HN 0.311 nan 8.290 nan 0.000 0.533 28 P HA 0.335 nan 4.420 nan 0.000 0.276 28 P C -0.628 176.736 177.300 0.106 0.000 1.244 28 P CA -0.514 62.633 63.100 0.079 0.000 0.801 28 P CB 1.291 33.031 31.700 0.067 0.000 1.006 29 V N 2.665 122.659 119.914 0.132 0.000 2.370 29 V HA 0.245 4.370 4.120 0.009 0.000 0.283 29 V C 0.473 176.681 176.094 0.190 0.000 1.023 29 V CA -0.565 61.843 62.300 0.180 0.000 0.857 29 V CB 0.713 32.671 31.823 0.224 0.000 0.985 29 V HN 0.408 nan 8.190 nan 0.000 0.443 30 K N 3.686 124.220 120.400 0.223 0.000 2.297 30 K HA 0.581 4.907 4.320 0.009 0.000 0.286 30 K C -0.904 175.884 176.600 0.312 0.000 1.053 30 K CA -0.360 56.082 56.287 0.258 0.000 0.940 30 K CB 1.630 34.281 32.500 0.252 0.000 1.019 30 K HN 0.469 nan 8.250 nan 0.000 0.475 31 V N 4.091 124.129 119.914 0.208 0.000 2.444 31 V HA 0.516 4.642 4.120 0.009 0.000 0.294 31 V C -1.043 175.129 176.094 0.131 0.000 1.022 31 V CA -0.824 61.444 62.300 -0.053 0.000 0.850 31 V CB 0.514 32.270 31.823 -0.112 0.000 0.992 31 V HN 0.931 nan 8.190 nan 0.000 0.426 32 W N 3.546 124.719 121.300 -0.211 0.000 3.479 32 W HA 0.898 5.565 4.660 0.011 0.000 0.304 32 W C -0.323 176.123 176.519 -0.122 0.000 1.243 32 W CA -0.188 57.078 57.345 -0.131 0.000 1.202 32 W CB 1.190 30.599 29.460 -0.085 0.000 1.346 32 W HN 0.930 nan 8.180 nan 0.000 0.539 33 G N 0.592 109.394 108.800 0.002 0.000 2.427 33 G HA2 0.518 4.483 3.960 0.009 0.000 0.306 33 G HA3 0.518 4.483 3.960 0.009 0.000 0.306 33 G C -1.830 173.065 174.900 -0.008 0.000 1.280 33 G CA -0.461 44.604 45.100 -0.057 0.000 0.837 33 G HN 0.825 nan 8.290 nan 0.000 0.482 34 S N -1.113 114.572 115.700 -0.025 0.000 2.548 34 S HA 0.813 5.288 4.470 0.009 0.000 0.286 34 S C -1.076 173.500 174.600 -0.040 0.000 1.098 34 S CA -0.625 57.559 58.200 -0.026 0.000 0.930 34 S CB 1.047 64.246 63.200 -0.001 0.000 1.070 34 S HN 0.589 nan 8.310 nan 0.000 0.480 35 I N 3.673 124.212 120.570 -0.053 0.000 2.582 35 I HA 0.485 4.660 4.170 0.009 0.000 0.292 35 I C -0.579 175.510 176.117 -0.045 0.000 1.066 35 I CA -0.820 60.450 61.300 -0.051 0.000 1.053 35 I CB 2.293 40.247 38.000 -0.076 0.000 1.241 35 I HN 0.608 nan 8.210 nan 0.000 0.421 36 K N 2.723 123.101 120.400 -0.036 0.000 2.352 36 K HA 0.888 5.213 4.320 0.009 0.000 0.240 36 K C 0.498 177.075 176.600 -0.037 0.000 1.017 36 K CA -0.555 55.714 56.287 -0.030 0.000 0.851 36 K CB 1.920 34.410 32.500 -0.017 0.000 1.261 36 K HN 0.751 nan 8.250 nan 0.000 0.451 37 G N 0.090 108.872 108.800 -0.030 0.000 2.157 37 G HA2 -0.203 3.763 3.960 0.009 0.000 0.239 37 G HA3 -0.203 3.763 3.960 0.009 0.000 0.239 37 G C -0.406 174.466 174.900 -0.047 0.000 0.982 37 G CA 0.040 45.122 45.100 -0.030 0.000 0.650 37 G HN 0.351 nan 8.290 nan 0.000 0.527 38 L N 1.656 122.841 121.223 -0.064 0.000 2.325 38 L HA 0.600 4.946 4.340 0.009 0.000 0.279 38 L C 1.529 178.428 176.870 0.048 0.000 1.054 38 L CA -0.242 54.533 54.840 -0.108 0.000 0.804 38 L CB 1.446 43.368 42.059 -0.229 0.000 1.200 38 L HN 0.348 nan 8.230 nan 0.000 0.436 39 T N -0.251 114.387 114.554 0.140 0.000 2.908 39 T HA -0.034 4.321 4.350 0.009 0.000 0.325 39 T C 0.182 175.016 174.700 0.222 0.000 1.092 39 T CA -0.429 61.776 62.100 0.176 0.000 1.125 39 T CB 0.582 69.561 68.868 0.184 0.000 1.016 39 T HN 0.693 nan 8.240 nan 0.000 0.550 40 E N 1.604 121.869 120.200 0.109 0.000 2.384 40 E HA 0.458 4.813 4.350 0.009 0.000 0.266 40 E C 0.628 177.250 176.600 0.036 0.000 1.012 40 E CA 0.502 56.947 56.400 0.075 0.000 0.901 40 E CB -0.241 29.481 29.700 0.038 0.000 0.967 40 E HN 1.106 nan 8.360 nan 0.000 0.435 41 G N 2.604 111.409 108.800 0.009 0.000 2.270 41 G HA2 -0.032 3.934 3.960 0.009 0.000 0.268 41 G HA3 -0.032 3.934 3.960 0.009 0.000 0.268 41 G C -1.690 173.125 174.900 -0.142 0.000 1.312 41 G CA -0.685 44.367 45.100 -0.080 0.000 1.050 41 G HN 0.472 nan 8.290 nan 0.000 0.474 42 L N 1.666 122.748 121.223 -0.235 0.000 2.309 42 L HA 0.692 5.037 4.340 0.009 0.000 0.282 42 L C -0.069 176.584 176.870 -0.361 0.000 1.036 42 L CA -0.548 54.178 54.840 -0.189 0.000 0.806 42 L CB 1.619 43.628 42.059 -0.083 0.000 1.220 42 L HN 0.608 nan 8.230 nan 0.000 0.429 43 H N 1.601 120.701 119.070 0.050 0.000 2.600 43 H HA 0.401 4.963 4.556 0.010 0.000 0.357 43 H C 0.005 175.426 175.328 0.155 0.000 1.106 43 H CA -0.867 55.247 56.048 0.109 0.000 1.193 43 H CB 1.925 31.749 29.762 0.104 0.000 1.594 43 H HN 0.737 nan 8.280 nan 0.000 0.526 44 G N 1.435 110.444 108.800 0.348 0.000 2.353 44 G HA2 0.143 4.109 3.960 0.009 0.000 0.239 44 G HA3 0.143 4.109 3.960 0.009 0.000 0.239 44 G C -0.904 174.246 174.900 0.417 0.000 1.295 44 G CA 0.122 45.424 45.100 0.335 0.000 0.884 44 G HN 0.401 nan 8.290 nan 0.000 0.537 45 F N 3.124 122.918 119.950 -0.260 0.000 2.810 45 F HA 0.439 4.968 4.527 0.004 0.000 0.373 45 F C -0.566 175.047 175.800 -0.312 0.000 1.174 45 F CA -1.156 56.770 58.000 -0.122 0.000 1.141 45 F CB 0.771 39.728 39.000 -0.071 0.000 1.420 45 F HN 0.556 nan 8.300 nan 0.000 0.518 46 H N 2.202 121.316 119.070 0.073 0.000 2.690 46 H HA 0.651 5.211 4.556 0.006 0.000 0.368 46 H C -0.989 174.331 175.328 -0.014 0.000 1.150 46 H CA -1.143 54.892 56.048 -0.022 0.000 1.174 46 H CB 2.204 31.984 29.762 0.029 0.000 1.684 46 H HN 0.139 nan 8.280 nan 0.000 0.538 47 V N 3.866 123.814 119.914 0.057 0.000 2.368 47 V HA 0.102 4.227 4.120 0.009 0.000 0.266 47 V C 0.318 176.468 176.094 0.093 0.000 1.045 47 V CA -0.421 61.920 62.300 0.068 0.000 0.899 47 V CB -0.281 31.564 31.823 0.037 0.000 1.006 47 V HN 0.748 nan 8.190 nan 0.000 0.470 48 H N 2.690 121.812 119.070 0.086 0.000 2.509 48 H HA 0.207 4.770 4.556 0.013 0.000 0.359 48 H C 0.982 176.248 175.328 -0.103 0.000 1.253 48 H CA -0.287 55.795 56.048 0.057 0.000 1.373 48 H CB 1.935 31.731 29.762 0.057 0.000 1.555 48 H HN 0.699 nan 8.280 nan 0.000 0.586 49 E N 0.996 121.109 120.200 -0.145 0.000 2.072 49 E HA -0.089 4.267 4.350 0.009 0.000 0.191 49 E C -0.466 175.762 176.600 -0.619 0.000 0.985 49 E CA 0.953 57.050 56.400 -0.504 0.000 0.801 49 E CB 0.262 29.388 29.700 -0.956 0.000 0.750 49 E HN 0.242 nan 8.360 nan 0.000 0.452 50 F N -0.991 118.962 119.950 0.006 0.000 2.480 50 F HA 0.433 4.964 4.527 0.007 0.000 0.329 50 F C 1.087 176.858 175.800 -0.048 0.000 1.091 50 F CA -0.844 57.136 58.000 -0.033 0.000 0.972 50 F CB 1.646 40.638 39.000 -0.012 0.000 1.150 50 F HN -0.143 nan 8.300 nan 0.000 0.467 51 G N 0.429 109.305 108.800 0.127 0.000 3.332 51 G HA2 -0.037 3.928 3.960 0.009 0.000 0.242 51 G HA3 -0.037 3.928 3.960 0.009 0.000 0.242 51 G C -0.296 174.635 174.900 0.051 0.000 1.276 51 G CA -0.104 45.021 45.100 0.042 0.000 0.988 51 G HN 0.504 nan 8.290 nan 0.000 0.517 52 D N 0.239 120.698 120.400 0.098 0.000 2.295 52 D HA 0.145 4.791 4.640 0.009 0.000 0.248 52 D C 0.075 176.391 176.300 0.026 0.000 1.154 52 D CA -0.224 53.800 54.000 0.040 0.000 0.857 52 D CB 0.894 41.701 40.800 0.011 0.000 1.117 52 D HN 0.097 nan 8.370 nan 0.000 0.468 53 N N 1.159 119.860 118.700 0.001 0.000 2.365 53 N HA -0.006 4.740 4.740 0.009 0.000 0.257 53 N C 1.197 176.699 175.510 -0.014 0.000 1.287 53 N CA -0.006 53.040 53.050 -0.007 0.000 0.882 53 N CB 0.601 39.082 38.487 -0.010 0.000 1.250 53 N HN 0.349 nan 8.380 nan 0.000 0.507 54 T N -3.334 111.210 114.554 -0.017 0.000 2.951 54 T HA 0.033 4.389 4.350 0.009 0.000 0.268 54 T C 1.224 175.912 174.700 -0.019 0.000 1.073 54 T CA 0.874 62.961 62.100 -0.021 0.000 1.134 54 T CB 0.061 68.913 68.868 -0.028 0.000 0.884 54 T HN 0.086 nan 8.240 nan 0.000 0.479 55 A N 0.469 123.278 122.820 -0.019 0.000 2.701 55 A HA 0.746 5.071 4.320 0.009 0.000 0.297 55 A C 1.229 178.802 177.584 -0.018 0.000 1.197 55 A CA 0.064 52.091 52.037 -0.017 0.000 0.963 55 A CB -0.820 18.169 19.000 -0.017 0.000 1.175 55 A HN 1.206 nan 8.150 nan 0.000 0.531 56 G N -1.012 107.776 108.800 -0.019 0.000 2.553 56 G HA2 -0.293 3.673 3.960 0.009 0.000 0.242 56 G HA3 -0.293 3.673 3.960 0.009 0.000 0.242 56 G C 0.958 175.839 174.900 -0.033 0.000 1.277 56 G CA -0.149 44.937 45.100 -0.024 0.000 0.910 56 G HN 0.721 nan 8.290 nan 0.000 0.576 57 c N 0.697 119.267 118.600 -0.049 0.000 2.432 57 c HA 0.079 4.655 4.570 0.009 0.000 0.282 57 c C 3.150 177.185 174.090 -0.090 0.000 1.388 57 c CA 1.925 58.204 56.329 -0.082 0.000 1.777 57 c CB -1.738 40.706 42.510 -0.110 0.000 1.882 57 c HN 0.858 nan 8.230 nan 0.000 0.520 58 T N 1.578 116.099 114.554 -0.055 0.000 2.665 58 T HA -0.173 4.182 4.350 0.009 0.000 0.268 58 T C 1.759 176.449 174.700 -0.016 0.000 1.035 58 T CA 2.088 64.165 62.100 -0.038 0.000 1.151 58 T CB -0.448 68.408 68.868 -0.020 0.000 0.862 58 T HN 0.750 nan 8.240 nan 0.000 0.438 59 S N 1.357 117.054 115.700 -0.005 0.000 2.660 59 S HA 0.364 4.839 4.470 0.009 0.000 0.223 59 S C 1.981 176.635 174.600 0.090 0.000 0.963 59 S CA 0.313 58.528 58.200 0.025 0.000 0.932 59 S CB -0.350 62.851 63.200 0.001 0.000 0.775 59 S HN 0.520 nan 8.310 nan 0.000 0.531 60 A N 1.323 124.178 122.820 0.058 0.000 2.119 60 A HA 0.527 4.853 4.320 0.009 0.000 0.216 60 A C 1.561 179.272 177.584 0.213 0.000 1.152 60 A CA 0.597 52.692 52.037 0.098 0.000 0.708 60 A CB -1.044 17.923 19.000 -0.055 0.000 0.805 60 A HN 1.348 nan 8.150 nan 0.000 0.460 61 G N -1.132 107.803 108.800 0.224 0.000 2.568 61 G HA2 -0.084 3.882 3.960 0.009 0.000 0.222 61 G HA3 -0.084 3.882 3.960 0.009 0.000 0.222 61 G C -3.030 171.990 174.900 0.199 0.000 1.321 61 G CA -0.275 44.971 45.100 0.244 0.000 0.893 61 G HN 0.453 nan 8.290 nan 0.000 0.569 62 P HA 0.452 nan 4.420 nan 0.000 0.287 62 P C -0.158 177.096 177.300 -0.077 0.000 1.296 62 P CA -0.693 62.406 63.100 -0.001 0.000 0.811 62 P CB 0.254 31.885 31.700 -0.116 0.000 1.211 63 H N -0.929 117.962 119.070 -0.298 0.000 3.038 63 H HA -0.043 4.517 4.556 0.007 0.000 0.338 63 H C -0.078 175.088 175.328 -0.270 0.000 1.041 63 H CA -0.341 55.445 56.048 -0.437 0.000 1.394 63 H CB -0.180 29.368 29.762 -0.355 0.000 1.357 63 H HN 0.294 nan 8.280 nan 0.000 0.600 64 F N 3.683 123.525 119.950 -0.180 0.000 2.494 64 F HA 0.091 4.623 4.527 0.008 0.000 0.369 64 F C -0.117 175.579 175.800 -0.172 0.000 1.098 64 F CA -0.703 57.184 58.000 -0.188 0.000 1.154 64 F CB -0.095 38.815 39.000 -0.150 0.000 1.103 64 F HN 0.477 nan 8.300 nan 0.000 0.549 65 N N 7.899 126.242 118.700 -0.594 0.000 2.710 65 N HA 0.364 5.110 4.740 0.009 0.000 0.244 65 N C -2.329 172.882 175.510 -0.499 0.000 1.321 65 N CA -1.787 50.919 53.050 -0.574 0.000 0.758 65 N CB 1.090 39.358 38.487 -0.366 0.000 1.284 65 N HN 0.155 nan 8.380 nan 0.000 0.530 66 P HA -0.056 nan 4.420 nan 0.000 0.224 66 P C 0.745 177.935 177.300 -0.182 0.000 1.142 66 P CA 1.019 63.923 63.100 -0.327 0.000 0.778 66 P CB 0.401 31.936 31.700 -0.274 0.000 0.764 67 L N -2.738 118.357 121.223 -0.213 0.000 2.664 67 L HA 0.166 4.511 4.340 0.009 0.000 0.233 67 L C 0.542 177.376 176.870 -0.060 0.000 1.113 67 L CA 0.106 54.880 54.840 -0.111 0.000 0.896 67 L CB -0.278 41.705 42.059 -0.127 0.000 1.163 67 L HN -0.166 nan 8.230 nan 0.000 0.497 68 S N 1.070 116.733 115.700 -0.061 0.000 3.581 68 S HA -0.149 4.326 4.470 0.009 0.000 0.354 68 S C 0.524 175.137 174.600 0.022 0.000 1.059 68 S CA 0.568 58.759 58.200 -0.015 0.000 1.060 68 S CB -1.101 62.090 63.200 -0.015 0.000 0.908 68 S HN 0.364 nan 8.310 nan 0.000 0.475 69 R N 1.229 121.756 120.500 0.044 0.000 2.637 69 R HA 0.379 4.725 4.340 0.009 0.000 0.269 69 R C 0.933 177.298 176.300 0.108 0.000 1.089 69 R CA -0.426 55.699 56.100 0.040 0.000 1.177 69 R CB 0.311 30.605 30.300 -0.010 0.000 1.091 69 R HN 0.137 nan 8.270 nan 0.000 0.540 70 K N 0.807 121.219 120.400 0.020 0.000 2.233 70 K HA 0.041 4.366 4.320 0.009 0.000 0.239 70 K C 0.716 177.148 176.600 -0.280 0.000 1.064 70 K CA -0.265 56.037 56.287 0.024 0.000 0.884 70 K CB 0.088 32.589 32.500 0.003 0.000 1.166 70 K HN 0.503 nan 8.250 nan 0.000 0.512 71 H N -1.298 117.521 119.070 -0.418 0.000 2.023 71 H HA 0.296 4.858 4.556 0.010 0.000 0.345 71 H C 0.582 175.654 175.328 -0.426 0.000 2.037 71 H CA 1.639 57.246 56.048 -0.735 0.000 1.367 71 H CB 0.059 29.689 29.762 -0.220 0.000 1.630 71 H HN 0.705 nan 8.280 nan 0.000 0.505 72 G N -2.474 105.836 108.800 -0.816 0.000 2.359 72 G HA2 0.402 4.367 3.960 0.009 0.000 0.293 72 G HA3 0.402 4.367 3.960 0.009 0.000 0.293 72 G C -0.634 173.984 174.900 -0.470 0.000 1.300 72 G CA -0.304 44.535 45.100 -0.435 0.000 0.888 72 G HN 0.843 nan 8.290 nan 0.000 0.541 73 G N -0.848 107.819 108.800 -0.222 0.000 2.521 73 G HA2 0.664 4.630 3.960 0.009 0.000 0.323 73 G HA3 0.664 4.630 3.960 0.009 0.000 0.323 73 G C -1.189 173.636 174.900 -0.126 0.000 1.211 73 G CA -0.788 44.228 45.100 -0.141 0.000 0.979 73 G HN 0.436 nan 8.290 nan 0.000 0.490 74 P HA -0.114 nan 4.420 nan 0.000 0.215 74 P C 1.353 178.628 177.300 -0.041 0.000 1.157 74 P CA 1.688 64.760 63.100 -0.047 0.000 0.874 74 P CB 0.147 31.841 31.700 -0.010 0.000 0.790 75 K N -1.383 118.997 120.400 -0.034 0.000 2.459 75 K HA 0.053 4.379 4.320 0.009 0.000 0.193 75 K C 0.319 176.897 176.600 -0.036 0.000 1.030 75 K CA 0.284 56.555 56.287 -0.026 0.000 1.026 75 K CB -0.316 32.174 32.500 -0.016 0.000 0.809 75 K HN 0.189 nan 8.250 nan 0.000 0.504 76 D N 1.946 122.312 120.400 -0.058 0.000 2.345 76 D HA -0.037 4.608 4.640 0.009 0.000 0.247 76 D C 0.794 177.054 176.300 -0.066 0.000 1.108 76 D CA 0.139 54.100 54.000 -0.065 0.000 0.894 76 D CB 1.365 42.110 40.800 -0.092 0.000 1.203 76 D HN 0.106 nan 8.370 nan 0.000 0.430 77 E N 1.642 121.811 120.200 -0.051 0.000 2.028 77 E HA -0.190 4.166 4.350 0.009 0.000 0.191 77 E C -0.024 176.538 176.600 -0.062 0.000 0.988 77 E CA 0.706 57.079 56.400 -0.045 0.000 0.799 77 E CB 0.240 29.922 29.700 -0.030 0.000 0.755 77 E HN 0.281 nan 8.360 nan 0.000 0.447 78 E N 1.164 121.323 120.200 -0.069 0.000 1.985 78 E HA 0.030 4.385 4.350 0.009 0.000 0.268 78 E C -0.729 175.781 176.600 -0.150 0.000 1.219 78 E CA 0.106 56.453 56.400 -0.087 0.000 0.942 78 E CB -0.096 29.562 29.700 -0.069 0.000 1.045 78 E HN 0.217 nan 8.360 nan 0.000 0.413 79 R N 1.879 122.274 120.500 -0.174 0.000 2.716 79 R HA 0.427 4.773 4.340 0.009 0.000 0.271 79 R C -0.905 175.262 176.300 -0.222 0.000 1.028 79 R CA -0.921 55.007 56.100 -0.288 0.000 0.883 79 R CB 0.664 30.816 30.300 -0.248 0.000 1.250 79 R HN 0.367 nan 8.270 nan 0.000 0.465 80 H N -0.009 118.941 119.070 -0.199 0.000 2.629 80 H HA 0.093 4.654 4.556 0.008 0.000 0.357 80 H C 1.048 176.236 175.328 -0.233 0.000 1.121 80 H CA -0.606 55.324 56.048 -0.196 0.000 1.406 80 H CB 1.587 31.271 29.762 -0.130 0.000 1.456 80 H HN 0.293 nan 8.280 nan 0.000 0.579 81 V N 2.511 122.303 119.914 -0.202 0.000 2.568 81 V HA -0.195 3.930 4.120 0.009 0.000 0.253 81 V C 2.060 178.098 176.094 -0.092 0.000 1.072 81 V CA 2.262 64.391 62.300 -0.284 0.000 1.084 81 V CB -0.561 30.877 31.823 -0.642 0.000 0.676 81 V HN 1.057 nan 8.190 nan 0.000 0.469 82 G N -1.128 107.655 108.800 -0.029 0.000 3.126 82 G HA2 0.027 3.992 3.960 0.009 0.000 0.224 82 G HA3 0.027 3.992 3.960 0.009 0.000 0.224 82 G C 0.021 174.934 174.900 0.022 0.000 1.142 82 G CA -0.242 44.892 45.100 0.056 0.000 0.759 82 G HN 0.436 nan 8.290 nan 0.000 0.550 83 D N 1.370 121.764 120.400 -0.011 0.000 2.383 83 D HA 0.139 4.784 4.640 0.009 0.000 0.245 83 D C 1.063 177.327 176.300 -0.061 0.000 1.263 83 D CA 0.044 54.039 54.000 -0.008 0.000 0.936 83 D CB 1.306 41.958 40.800 -0.246 0.000 1.053 83 D HN 0.149 nan 8.370 nan 0.000 0.507 84 L N 1.417 122.582 121.223 -0.096 0.000 2.685 84 L HA 0.201 4.547 4.340 0.009 0.000 0.233 84 L C 1.670 178.557 176.870 0.028 0.000 1.173 84 L CA -0.263 54.569 54.840 -0.013 0.000 0.961 84 L CB -0.401 41.664 42.059 0.010 0.000 1.217 84 L HN 0.545 nan 8.230 nan 0.000 0.478 85 G N 1.050 109.813 108.800 -0.062 0.000 2.536 85 G HA2 -0.274 3.691 3.960 0.009 0.000 0.277 85 G HA3 -0.274 3.691 3.960 0.009 0.000 0.277 85 G C -0.051 174.853 174.900 0.006 0.000 1.155 85 G CA -0.141 44.952 45.100 -0.012 0.000 0.960 85 G HN 0.351 nan 8.290 nan 0.000 0.544 86 N N -0.321 118.410 118.700 0.053 0.000 2.357 86 N HA 0.659 5.404 4.740 0.009 0.000 0.284 86 N C -0.352 175.162 175.510 0.006 0.000 1.236 86 N CA 0.293 53.379 53.050 0.060 0.000 0.774 86 N CB 2.417 40.930 38.487 0.043 0.000 1.534 86 N HN 1.325 nan 8.380 nan 0.000 0.478 87 V N -2.014 117.883 119.914 -0.028 0.000 2.960 87 V HA 0.764 4.889 4.120 0.009 0.000 0.315 87 V C -0.210 175.870 176.094 -0.022 0.000 1.087 87 V CA -0.549 61.674 62.300 -0.129 0.000 0.982 87 V CB 1.723 33.322 31.823 -0.373 0.000 1.039 87 V HN 0.587 nan 8.190 nan 0.000 0.437 88 T N 2.761 117.293 114.554 -0.035 0.000 2.809 88 T HA 0.739 5.095 4.350 0.009 0.000 0.296 88 T C 0.026 174.737 174.700 0.019 0.000 1.015 88 T CA 0.099 62.199 62.100 0.001 0.000 0.954 88 T CB 1.116 69.974 68.868 -0.016 0.000 0.950 88 T HN 1.312 nan 8.240 nan 0.000 0.450 89 A N 3.749 126.611 122.820 0.070 0.000 2.309 89 A HA 0.559 4.884 4.320 0.009 0.000 0.290 89 A C 0.517 178.123 177.584 0.036 0.000 1.206 89 A CA -0.859 51.217 52.037 0.065 0.000 0.850 89 A CB -0.021 19.061 19.000 0.136 0.000 1.118 89 A HN 0.887 nan 8.150 nan 0.000 0.523 90 D N 2.095 122.506 120.400 0.018 0.000 2.356 90 D HA 0.033 4.679 4.640 0.009 0.000 0.258 90 D C 1.155 177.465 176.300 0.016 0.000 1.279 90 D CA 0.021 54.028 54.000 0.012 0.000 1.016 90 D CB 0.401 41.203 40.800 0.004 0.000 1.107 90 D HN 0.512 nan 8.370 nan 0.000 0.544 91 K N -1.224 119.183 120.400 0.011 0.000 2.360 91 K HA -0.107 4.219 4.320 0.009 0.000 0.201 91 K C -0.164 176.443 176.600 0.013 0.000 1.046 91 K CA 0.936 57.230 56.287 0.012 0.000 0.945 91 K CB -0.218 32.286 32.500 0.007 0.000 0.750 91 K HN 0.300 nan 8.250 nan 0.000 0.464 92 D N 0.716 121.123 120.400 0.011 0.000 2.525 92 D HA 0.225 4.870 4.640 0.009 0.000 0.229 92 D C 0.200 176.506 176.300 0.011 0.000 1.202 92 D CA 0.369 54.374 54.000 0.009 0.000 0.828 92 D CB 0.867 41.671 40.800 0.006 0.000 1.008 92 D HN 0.263 nan 8.370 nan 0.000 0.493 93 A N -0.419 122.412 122.820 0.019 0.000 2.861 93 A HA -0.216 4.109 4.320 0.009 0.000 0.261 93 A C 0.383 177.972 177.584 0.008 0.000 1.351 93 A CA 0.621 52.672 52.037 0.022 0.000 0.904 93 A CB -1.949 17.059 19.000 0.015 0.000 1.076 93 A HN 0.214 nan 8.150 nan 0.000 0.729 94 V N 0.143 120.060 119.914 0.005 0.000 2.334 94 V HA 0.642 4.768 4.120 0.009 0.000 0.281 94 V C 0.641 176.730 176.094 -0.009 0.000 1.016 94 V CA -0.134 62.162 62.300 -0.007 0.000 0.832 94 V CB 1.261 33.081 31.823 -0.006 0.000 0.999 94 V HN 1.303 nan 8.190 nan 0.000 0.439 95 A N 3.677 126.481 122.820 -0.026 0.000 2.309 95 A HA 0.477 4.802 4.320 0.009 0.000 0.290 95 A C -0.112 177.437 177.584 -0.059 0.000 1.206 95 A CA -0.319 51.692 52.037 -0.044 0.000 0.850 95 A CB 0.227 19.186 19.000 -0.070 0.000 1.118 95 A HN 0.753 nan 8.150 nan 0.000 0.523 96 D N 3.206 123.578 120.400 -0.047 0.000 2.412 96 D HA 0.376 5.022 4.640 0.009 0.000 0.224 96 D C -0.719 175.553 176.300 -0.048 0.000 1.093 96 D CA 0.021 54.001 54.000 -0.034 0.000 0.850 96 D CB 1.412 42.205 40.800 -0.012 0.000 1.046 96 D HN 0.203 nan 8.370 nan 0.000 0.507 97 V N 2.748 122.626 119.914 -0.061 0.000 2.432 97 V HA 0.327 4.452 4.120 0.009 0.000 0.275 97 V C 0.496 176.604 176.094 0.023 0.000 1.043 97 V CA -0.331 61.919 62.300 -0.084 0.000 0.925 97 V CB 1.363 33.074 31.823 -0.187 0.000 0.985 97 V HN 0.486 nan 8.190 nan 0.000 0.466 98 S N 5.840 121.552 115.700 0.020 0.000 2.721 98 S HA 0.678 5.153 4.470 0.009 0.000 0.264 98 S C -0.861 173.771 174.600 0.054 0.000 1.161 98 S CA -0.404 57.838 58.200 0.069 0.000 1.113 98 S CB 0.262 63.484 63.200 0.037 0.000 1.079 98 S HN 0.578 nan 8.310 nan 0.000 0.479 99 I N 2.692 123.314 120.570 0.087 0.000 2.957 99 I HA 0.571 4.746 4.170 0.009 0.000 0.310 99 I C -0.405 175.771 176.117 0.099 0.000 1.063 99 I CA -0.735 60.617 61.300 0.087 0.000 1.033 99 I CB 2.345 40.419 38.000 0.123 0.000 1.230 99 I HN 0.558 nan 8.210 nan 0.000 0.447 100 E N 2.956 123.207 120.200 0.085 0.000 2.528 100 E HA 0.238 4.593 4.350 0.009 0.000 0.277 100 E C -1.838 174.811 176.600 0.081 0.000 0.980 100 E CA -0.453 56.000 56.400 0.088 0.000 0.796 100 E CB 1.371 31.110 29.700 0.065 0.000 1.427 100 E HN 0.564 nan 8.360 nan 0.000 0.394 101 D N 1.117 121.577 120.400 0.100 0.000 2.217 101 D HA 0.369 5.015 4.640 0.009 0.000 0.248 101 D C -0.055 176.298 176.300 0.090 0.000 1.008 101 D CA -0.424 53.628 54.000 0.088 0.000 0.914 101 D CB 1.696 42.555 40.800 0.098 0.000 1.182 101 D HN 0.192 nan 8.370 nan 0.000 0.451 102 S N 0.740 116.485 115.700 0.074 0.000 2.603 102 S HA 0.099 4.574 4.470 0.009 0.000 0.232 102 S C 1.269 175.923 174.600 0.090 0.000 1.016 102 S CA -0.378 57.868 58.200 0.075 0.000 0.976 102 S CB 0.692 63.925 63.200 0.055 0.000 0.921 102 S HN 0.359 nan 8.310 nan 0.000 0.516 103 V N 2.556 122.526 119.914 0.093 0.000 2.575 103 V HA 0.181 4.307 4.120 0.009 0.000 0.242 103 V C 1.185 177.391 176.094 0.186 0.000 1.045 103 V CA 0.545 62.918 62.300 0.122 0.000 1.065 103 V CB -0.367 31.478 31.823 0.036 0.000 0.717 103 V HN 0.567 nan 8.190 nan 0.000 0.467 104 I N -1.298 119.358 120.570 0.143 0.000 3.194 104 I HA 0.452 4.627 4.170 0.009 0.000 0.283 104 I C 0.127 176.349 176.117 0.176 0.000 1.199 104 I CA 0.449 61.855 61.300 0.177 0.000 1.328 104 I CB 0.763 38.857 38.000 0.158 0.000 1.404 104 I HN 0.126 nan 8.210 nan 0.000 0.618 105 S N 1.934 117.731 115.700 0.162 0.000 2.535 105 S HA 0.462 4.937 4.470 0.009 0.000 0.272 105 S C 0.043 174.679 174.600 0.060 0.000 1.149 105 S CA -0.811 57.456 58.200 0.111 0.000 0.888 105 S CB 1.582 64.841 63.200 0.099 0.000 1.110 105 S HN 0.693 nan 8.310 nan 0.000 0.463 106 L N 2.483 123.732 121.223 0.043 0.000 2.567 106 L HA 0.283 4.629 4.340 0.009 0.000 0.225 106 L C 0.680 177.550 176.870 0.001 0.000 1.119 106 L CA 0.270 55.111 54.840 0.001 0.000 0.871 106 L CB 0.049 42.123 42.059 0.025 0.000 1.036 106 L HN 0.693 nan 8.230 nan 0.000 0.459 107 S N -1.444 114.266 115.700 0.017 0.000 2.570 107 S HA 0.754 5.229 4.470 0.009 0.000 0.270 107 S C -0.154 174.452 174.600 0.011 0.000 1.149 107 S CA -0.014 58.192 58.200 0.010 0.000 0.837 107 S CB 2.355 65.561 63.200 0.010 0.000 1.124 107 S HN 0.346 nan 8.310 nan 0.000 0.465 108 G N 2.331 111.133 108.800 0.004 0.000 2.499 108 G HA2 -0.195 3.770 3.960 0.009 0.000 0.232 108 G HA3 -0.195 3.770 3.960 0.009 0.000 0.232 108 G C 0.075 174.969 174.900 -0.010 0.000 1.251 108 G CA 0.544 45.637 45.100 -0.011 0.000 0.917 108 G HN 0.761 nan 8.290 nan 0.000 0.580 109 D N 0.236 120.586 120.400 -0.084 0.000 2.123 109 D HA -0.036 4.610 4.640 0.009 0.000 0.196 109 D C 1.559 177.877 176.300 0.031 0.000 0.992 109 D CA 1.821 55.748 54.000 -0.122 0.000 0.833 109 D CB -0.244 40.349 40.800 -0.345 0.000 0.954 109 D HN 0.645 nan 8.370 nan 0.000 0.455 110 H N -0.858 118.267 119.070 0.092 0.000 2.539 110 H HA 0.290 4.851 4.556 0.010 0.000 0.293 110 H C -0.043 175.406 175.328 0.202 0.000 1.156 110 H CA -0.984 55.169 56.048 0.175 0.000 1.012 110 H CB 0.208 30.033 29.762 0.104 0.000 1.600 110 H HN -0.000 nan 8.280 nan 0.000 0.538 111 C N 1.932 121.360 119.300 0.213 0.000 2.642 111 C HA 0.044 4.510 4.460 0.009 0.000 0.420 111 C C 1.901 176.873 174.990 -0.031 0.000 1.349 111 C CA -0.005 59.055 59.018 0.070 0.000 1.821 111 C CB -1.143 26.608 27.740 0.019 0.000 2.637 111 C HN 0.851 nan 8.230 nan 0.000 0.605 112 I N 4.707 125.198 120.570 -0.131 0.000 4.154 112 I HA 0.357 4.532 4.170 0.009 0.000 0.334 112 I C 0.189 176.111 176.117 -0.325 0.000 1.371 112 I CA -0.255 60.863 61.300 -0.303 0.000 1.110 112 I CB -0.356 37.496 38.000 -0.245 0.000 1.085 112 I HN 0.334 nan 8.210 nan 0.000 0.398 113 I N 3.393 123.819 120.570 -0.240 0.000 2.752 113 I HA 0.167 4.342 4.170 0.009 0.000 0.287 113 I C 1.545 177.553 176.117 -0.182 0.000 1.188 113 I CA 1.303 62.479 61.300 -0.206 0.000 1.427 113 I CB -0.203 37.715 38.000 -0.137 0.000 1.365 113 I HN 0.579 nan 8.210 nan 0.000 0.585 114 G N 5.509 114.217 108.800 -0.154 0.000 2.159 114 G HA2 -0.243 3.722 3.960 0.009 0.000 0.256 114 G HA3 -0.243 3.722 3.960 0.009 0.000 0.256 114 G C 0.425 175.248 174.900 -0.128 0.000 0.977 114 G CA -0.151 44.882 45.100 -0.113 0.000 0.652 114 G HN 0.642 nan 8.290 nan 0.000 0.531 115 R N -0.695 119.691 120.500 -0.191 0.000 2.923 115 R HA 0.701 5.046 4.340 0.009 0.000 0.252 115 R C -0.658 175.560 176.300 -0.136 0.000 1.130 115 R CA -0.514 55.464 56.100 -0.204 0.000 1.043 115 R CB 1.043 31.110 30.300 -0.390 0.000 1.205 115 R HN 0.116 nan 8.270 nan 0.000 0.495 116 T N 1.819 116.326 114.554 -0.079 0.000 2.794 116 T HA 0.308 4.664 4.350 0.009 0.000 0.280 116 T C -0.818 173.892 174.700 0.018 0.000 0.987 116 T CA -0.589 61.499 62.100 -0.021 0.000 0.993 116 T CB 1.063 69.936 68.868 0.010 0.000 0.939 116 T HN 0.149 nan 8.240 nan 0.000 0.449 117 L N 5.131 126.361 121.223 0.013 0.000 2.289 117 L HA 0.716 5.062 4.340 0.009 0.000 0.285 117 L C -1.017 175.888 176.870 0.058 0.000 1.049 117 L CA -0.375 54.481 54.840 0.028 0.000 0.804 117 L CB 0.944 43.027 42.059 0.040 0.000 1.195 117 L HN 0.443 nan 8.230 nan 0.000 0.428 118 V N 5.496 125.475 119.914 0.108 0.000 2.588 118 V HA 0.519 4.644 4.120 0.009 0.000 0.304 118 V C -0.587 175.600 176.094 0.154 0.000 1.042 118 V CA -0.856 61.480 62.300 0.060 0.000 0.877 118 V CB 1.832 33.606 31.823 -0.082 0.000 0.996 118 V HN 0.579 nan 8.190 nan 0.000 0.425 119 V N 4.659 124.648 119.914 0.125 0.000 2.398 119 V HA 0.556 4.681 4.120 0.009 0.000 0.286 119 V C -0.239 175.907 176.094 0.087 0.000 1.026 119 V CA -0.144 62.302 62.300 0.243 0.000 0.868 119 V CB 1.144 33.085 31.823 0.196 0.000 0.982 119 V HN 0.922 nan 8.190 nan 0.000 0.443 120 H N 3.730 122.963 119.070 0.272 0.000 2.517 120 H HA 0.289 4.852 4.556 0.011 0.000 0.346 120 H C 0.662 176.153 175.328 0.273 0.000 1.222 120 H CA 0.059 56.260 56.048 0.254 0.000 1.314 120 H CB 1.911 31.863 29.762 0.316 0.000 1.609 120 H HN 0.826 nan 8.280 nan 0.000 0.571 121 E N 1.161 121.576 120.200 0.359 0.000 2.047 121 E HA -0.093 4.263 4.350 0.009 0.000 0.191 121 E C -0.187 176.644 176.600 0.385 0.000 0.987 121 E CA 1.156 57.743 56.400 0.312 0.000 0.799 121 E CB 0.405 30.220 29.700 0.192 0.000 0.752 121 E HN 0.419 nan 8.360 nan 0.000 0.449 122 K N -0.748 119.809 120.400 0.261 0.000 2.307 122 K HA 0.583 4.909 4.320 0.009 0.000 0.239 122 K C -0.785 175.871 176.600 0.094 0.000 1.083 122 K CA -0.521 55.831 56.287 0.108 0.000 0.913 122 K CB 1.545 34.087 32.500 0.070 0.000 1.322 122 K HN 0.083 nan 8.250 nan 0.000 0.514 123 A N 0.509 123.339 122.820 0.016 0.000 2.257 123 A HA 0.230 4.556 4.320 0.009 0.000 0.289 123 A C -0.928 176.701 177.584 0.076 0.000 1.095 123 A CA -0.036 52.021 52.037 0.032 0.000 0.836 123 A CB 0.419 19.410 19.000 -0.016 0.000 1.111 123 A HN 0.651 nan 8.150 nan 0.000 0.497 124 D N -0.194 120.270 120.400 0.107 0.000 2.392 124 D HA 0.304 4.949 4.640 0.009 0.000 0.228 124 D C 0.119 176.491 176.300 0.119 0.000 1.074 124 D CA -0.369 53.721 54.000 0.150 0.000 0.838 124 D CB 0.958 41.927 40.800 0.281 0.000 1.067 124 D HN 0.443 nan 8.370 nan 0.000 0.511 125 D N 4.025 124.476 120.400 0.085 0.000 2.392 125 D HA -0.114 4.532 4.640 0.009 0.000 0.228 125 D C 1.267 177.618 176.300 0.086 0.000 1.003 125 D CA 0.127 54.165 54.000 0.064 0.000 0.917 125 D CB -0.510 40.312 40.800 0.037 0.000 0.890 125 D HN 0.593 nan 8.370 nan 0.000 0.532 126 L N -2.325 118.991 121.223 0.155 0.000 4.429 126 L HA -0.216 4.129 4.340 0.009 0.000 0.422 126 L C 1.178 178.120 176.870 0.120 0.000 1.149 126 L CA 0.315 55.234 54.840 0.132 0.000 0.972 126 L CB -2.374 39.711 42.059 0.043 0.000 2.059 126 L HN 0.442 nan 8.230 nan 0.000 0.870 127 G N -0.042 108.851 108.800 0.154 0.000 2.167 127 G HA2 -0.233 3.733 3.960 0.009 0.000 0.194 127 G HA3 -0.233 3.733 3.960 0.009 0.000 0.194 127 G C 0.152 175.078 174.900 0.043 0.000 1.027 127 G CA 0.289 45.446 45.100 0.096 0.000 0.717 127 G HN 0.483 nan 8.290 nan 0.000 0.501 128 K N -0.244 120.178 120.400 0.037 0.000 3.165 128 K HA 0.457 4.782 4.320 0.009 0.000 0.206 128 K C 1.348 177.958 176.600 0.016 0.000 1.123 128 K CA 0.157 56.456 56.287 0.020 0.000 0.978 128 K CB 0.995 33.505 32.500 0.016 0.000 0.749 128 K HN 0.311 nan 8.250 nan 0.000 0.454 129 G N -0.287 108.521 108.800 0.014 0.000 3.324 129 G HA2 0.265 4.230 3.960 0.009 0.000 0.251 129 G HA3 0.265 4.230 3.960 0.009 0.000 0.251 129 G C 0.892 175.795 174.900 0.005 0.000 1.072 129 G CA 0.067 45.172 45.100 0.008 0.000 0.787 129 G HN 0.401 nan 8.290 nan 0.000 0.537 130 G N 0.619 109.423 108.800 0.006 0.000 2.166 130 G HA2 -0.288 3.677 3.960 0.009 0.000 0.260 130 G HA3 -0.288 3.677 3.960 0.009 0.000 0.260 130 G C 0.137 175.038 174.900 0.002 0.000 0.986 130 G CA 0.478 45.580 45.100 0.004 0.000 0.683 130 G HN 1.082 nan 8.290 nan 0.000 0.527 131 N N -0.949 117.751 118.700 0.001 0.000 2.284 131 N HA 0.430 5.175 4.740 0.009 0.000 0.289 131 N C 0.738 176.246 175.510 -0.003 0.000 1.179 131 N CA -0.216 52.833 53.050 -0.001 0.000 0.774 131 N CB 0.990 39.475 38.487 -0.003 0.000 1.548 131 N HN -0.021 nan 8.380 nan 0.000 0.473 132 E N 0.569 120.768 120.200 -0.003 0.000 2.172 132 E HA -0.301 4.054 4.350 0.009 0.000 0.213 132 E C 1.017 177.611 176.600 -0.010 0.000 1.051 132 E CA 2.157 58.556 56.400 -0.003 0.000 0.860 132 E CB -0.049 29.649 29.700 -0.003 0.000 0.755 132 E HN 0.736 nan 8.360 nan 0.000 0.462 133 E N 0.111 120.300 120.200 -0.018 0.000 2.077 133 E HA -0.146 4.209 4.350 0.009 0.000 0.193 133 E C 2.051 178.617 176.600 -0.056 0.000 0.989 133 E CA 1.261 57.639 56.400 -0.037 0.000 0.800 133 E CB -0.531 29.148 29.700 -0.035 0.000 0.746 133 E HN 0.174 nan 8.360 nan 0.000 0.452 134 S N -0.892 114.786 115.700 -0.037 0.000 2.423 134 S HA -0.193 4.283 4.470 0.009 0.000 0.238 134 S C 1.844 176.433 174.600 -0.018 0.000 1.028 134 S CA 2.067 60.247 58.200 -0.033 0.000 1.000 134 S CB -0.554 62.644 63.200 -0.004 0.000 0.797 134 S HN 0.515 nan 8.310 nan 0.000 0.487 135 T N -2.607 111.946 114.554 -0.002 0.000 3.086 135 T HA 0.353 4.709 4.350 0.009 0.000 0.250 135 T C 1.216 175.952 174.700 0.060 0.000 1.074 135 T CA -0.052 62.072 62.100 0.039 0.000 0.988 135 T CB 0.140 69.025 68.868 0.030 0.000 0.988 135 T HN 0.341 nan 8.240 nan 0.000 0.530 136 K N 0.919 121.315 120.400 -0.007 0.000 2.290 136 K HA 0.163 4.489 4.320 0.009 0.000 0.225 136 K C 1.933 178.470 176.600 -0.105 0.000 1.060 136 K CA 1.009 57.301 56.287 0.008 0.000 0.903 136 K CB 0.271 32.746 32.500 -0.041 0.000 1.158 136 K HN 0.309 nan 8.250 nan 0.000 0.460 137 T N -1.678 112.713 114.554 -0.272 0.000 3.069 137 T HA 0.207 4.563 4.350 0.009 0.000 0.252 137 T C 1.074 175.401 174.700 -0.622 0.000 1.053 137 T CA 0.203 62.085 62.100 -0.363 0.000 0.964 137 T CB 0.712 69.401 68.868 -0.297 0.000 1.005 137 T HN 0.431 nan 8.240 nan 0.000 0.532 138 G N 2.958 111.384 108.800 -0.625 0.000 2.283 138 G HA2 -0.335 3.631 3.960 0.009 0.000 0.280 138 G HA3 -0.335 3.631 3.960 0.009 0.000 0.280 138 G C 0.144 174.965 174.900 -0.132 0.000 1.029 138 G CA 0.021 44.939 45.100 -0.303 0.000 0.840 138 G HN 0.587 nan 8.290 nan 0.000 0.505 139 N N -2.276 116.344 118.700 -0.133 0.000 2.642 139 N HA -0.232 4.513 4.740 0.009 0.000 0.269 139 N C 1.330 176.822 175.510 -0.031 0.000 1.073 139 N CA 1.310 54.322 53.050 -0.063 0.000 0.748 139 N CB -1.090 37.381 38.487 -0.028 0.000 0.894 139 N HN 1.339 nan 8.380 nan 0.000 0.548 140 A N 0.097 122.879 122.820 -0.063 0.000 1.997 140 A HA 0.478 4.804 4.320 0.009 0.000 0.212 140 A C 1.393 179.050 177.584 0.122 0.000 1.178 140 A CA 1.747 53.775 52.037 -0.015 0.000 0.698 140 A CB 0.071 18.871 19.000 -0.334 0.000 0.842 140 A HN 1.378 nan 8.150 nan 0.000 0.458 141 G N -0.599 108.272 108.800 0.118 0.000 2.698 141 G HA2 0.061 4.026 3.960 0.009 0.000 0.225 141 G HA3 0.061 4.026 3.960 0.009 0.000 0.225 141 G C 0.174 175.208 174.900 0.224 0.000 1.345 141 G CA 0.011 45.199 45.100 0.146 0.000 0.871 141 G HN 1.718 nan 8.290 nan 0.000 0.540 142 S N -0.337 115.452 115.700 0.148 0.000 2.554 142 S HA 0.338 4.813 4.470 0.009 0.000 0.290 142 S C 0.603 175.270 174.600 0.111 0.000 1.309 142 S CA 0.766 59.033 58.200 0.111 0.000 1.047 142 S CB 0.449 63.688 63.200 0.066 0.000 0.828 142 S HN 0.847 nan 8.310 nan 0.000 0.509 143 R N 2.363 122.870 120.500 0.011 0.000 2.196 143 R HA 0.317 4.663 4.340 0.009 0.000 0.340 143 R C 0.574 176.828 176.300 -0.077 0.000 1.043 143 R CA -0.433 55.590 56.100 -0.127 0.000 0.883 143 R CB 0.249 30.418 30.300 -0.218 0.000 1.078 143 R HN 0.661 nan 8.270 nan 0.000 0.462 144 L N 1.382 122.569 121.223 -0.061 0.000 2.179 144 L HA 0.161 4.506 4.340 0.009 0.000 0.208 144 L C 0.838 177.681 176.870 -0.046 0.000 1.096 144 L CA 0.603 55.419 54.840 -0.039 0.000 0.779 144 L CB -0.058 41.975 42.059 -0.044 0.000 0.922 144 L HN 0.709 nan 8.230 nan 0.000 0.443 145 A N -1.097 121.690 122.820 -0.056 0.000 2.599 145 A HA 0.578 4.904 4.320 0.009 0.000 0.294 145 A C -1.038 176.525 177.584 -0.034 0.000 1.055 145 A CA -0.552 51.462 52.037 -0.037 0.000 0.683 145 A CB 0.869 19.855 19.000 -0.023 0.000 1.278 145 A HN 0.204 nan 8.150 nan 0.000 0.412 146 c N -0.918 117.668 118.600 -0.023 0.000 3.316 146 c HA 1.079 5.654 4.570 0.009 0.000 0.360 146 c C 0.143 174.233 174.090 0.000 0.000 1.560 146 c CA -0.213 56.108 56.329 -0.014 0.000 1.229 146 c CB 1.168 43.649 42.510 -0.049 0.000 1.823 146 c HN 2.689 nan 8.230 nan 0.000 0.440 147 G N -0.282 108.520 108.800 0.004 0.000 2.596 147 G HA2 0.559 4.524 3.960 0.009 0.000 0.296 147 G HA3 0.559 4.524 3.960 0.009 0.000 0.296 147 G C -1.635 173.261 174.900 -0.006 0.000 1.513 147 G CA -0.367 44.736 45.100 0.004 0.000 0.851 147 G HN 1.270 nan 8.290 nan 0.000 0.548 148 V N 2.156 122.060 119.914 -0.017 0.000 2.614 148 V HA 0.234 4.359 4.120 0.009 0.000 0.291 148 V C 0.822 176.882 176.094 -0.056 0.000 1.049 148 V CA -0.181 62.096 62.300 -0.038 0.000 1.038 148 V CB 1.198 33.001 31.823 -0.035 0.000 0.980 148 V HN 0.550 nan 8.190 nan 0.000 0.481 149 I N 4.862 125.366 120.570 -0.110 0.000 2.421 149 I HA 0.330 4.505 4.170 0.009 0.000 0.291 149 I C 1.034 177.062 176.117 -0.147 0.000 1.089 149 I CA 0.529 61.725 61.300 -0.173 0.000 1.354 149 I CB 0.326 38.111 38.000 -0.358 0.000 1.413 149 I HN 0.739 nan 8.210 nan 0.000 0.513 150 G N 6.569 115.313 108.800 -0.093 0.000 2.509 150 G HA2 0.680 4.645 3.960 0.009 0.000 0.328 150 G HA3 0.680 4.645 3.960 0.009 0.000 0.328 150 G C -0.448 174.417 174.900 -0.059 0.000 1.194 150 G CA -0.803 44.256 45.100 -0.068 0.000 0.967 150 G HN 0.471 nan 8.290 nan 0.000 0.488 151 I N 1.404 121.948 120.570 -0.043 0.000 2.396 151 I HA 0.372 4.547 4.170 0.009 0.000 0.289 151 I C 0.963 177.076 176.117 -0.006 0.000 1.056 151 I CA -0.190 61.095 61.300 -0.026 0.000 1.365 151 I CB 1.226 39.213 38.000 -0.021 0.000 1.407 151 I HN 0.503 nan 8.210 nan 0.000 0.509 152 A N 6.282 129.107 122.820 0.007 0.000 2.248 152 A HA 0.443 4.769 4.320 0.009 0.000 0.316 152 A C -0.130 177.469 177.584 0.026 0.000 1.101 152 A CA -0.412 51.636 52.037 0.018 0.000 0.875 152 A CB 0.904 19.920 19.000 0.027 0.000 1.207 152 A HN 0.730 nan 8.150 nan 0.000 0.504 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481