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 1uxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE 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 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 T N -0.797 113.792 114.554 0.058 0.000 3.232 2 T HA 0.337 4.683 4.350 -0.006 0.000 0.259 2 T C 0.492 175.257 174.700 0.108 0.000 0.987 2 T CA 0.706 62.853 62.100 0.078 0.000 1.096 2 T CB 0.084 68.994 68.868 0.070 0.000 1.131 2 T HN 0.609 nan 8.240 nan 0.000 0.445 3 K N 1.970 122.427 120.400 0.094 0.000 2.426 3 K HA 0.637 4.953 4.320 -0.006 0.000 0.254 3 K C -1.367 175.280 176.600 0.078 0.000 0.936 3 K CA -0.634 55.722 56.287 0.114 0.000 0.801 3 K CB 2.166 34.733 32.500 0.113 0.000 1.139 3 K HN 0.211 nan 8.250 nan 0.000 0.424 4 V N 0.661 120.633 119.914 0.096 0.000 3.130 4 V HA 0.835 4.951 4.120 -0.006 0.000 0.310 4 V C -1.546 174.608 176.094 0.101 0.000 1.158 4 V CA -0.686 61.648 62.300 0.056 0.000 1.029 4 V CB 1.906 33.710 31.823 -0.032 0.000 1.057 4 V HN 0.494 nan 8.190 nan 0.000 0.436 5 V N 1.806 121.757 119.914 0.061 0.000 3.114 5 V HA 0.845 4.961 4.120 -0.006 0.000 0.308 5 V C -1.192 174.939 176.094 0.062 0.000 1.168 5 V CA -0.039 62.294 62.300 0.055 0.000 1.015 5 V CB 2.084 33.898 31.823 -0.016 0.000 1.050 5 V HN 1.542 nan 8.190 nan 0.000 0.433 6 C N 4.345 123.686 119.300 0.068 0.000 2.642 6 C HA 0.744 5.201 4.460 -0.006 0.000 0.344 6 C C -0.975 174.026 174.990 0.018 0.000 1.110 6 C CA -0.367 58.684 59.018 0.056 0.000 1.298 6 C CB 0.830 28.652 27.740 0.138 0.000 1.827 6 C HN 0.783 nan 8.230 nan 0.000 0.467 7 V N 7.081 126.995 119.914 -0.001 0.000 2.350 7 V HA 0.419 4.535 4.120 -0.006 0.000 0.276 7 V C -0.340 175.748 176.094 -0.010 0.000 1.028 7 V CA -0.467 61.826 62.300 -0.011 0.000 0.860 7 V CB 1.127 32.940 31.823 -0.016 0.000 0.990 7 V HN 0.639 nan 8.190 nan 0.000 0.453 8 L N 6.479 127.697 121.223 -0.008 0.000 2.276 8 L HA 0.576 4.913 4.340 -0.006 0.000 0.286 8 L C 0.197 177.053 176.870 -0.022 0.000 1.061 8 L CA 0.135 54.968 54.840 -0.013 0.000 0.807 8 L CB 0.747 42.808 42.059 0.003 0.000 1.177 8 L HN 0.627 nan 8.230 nan 0.000 0.429 9 K N 1.404 121.787 120.400 -0.029 0.000 2.512 9 K HA 0.869 5.186 4.320 -0.006 0.000 0.263 9 K C -0.387 176.192 176.600 -0.034 0.000 0.966 9 K CA -0.886 55.384 56.287 -0.029 0.000 0.851 9 K CB 2.877 35.363 32.500 -0.024 0.000 1.395 9 K HN 0.710 nan 8.250 nan 0.000 0.440 10 G N -0.123 108.658 108.800 -0.031 0.000 2.731 10 G HA2 0.138 4.094 3.960 -0.006 0.000 0.309 10 G HA3 0.138 4.094 3.960 -0.006 0.000 0.309 10 G C -0.762 174.124 174.900 -0.023 0.000 1.273 10 G CA -0.390 44.690 45.100 -0.032 0.000 0.798 10 G HN 0.479 nan 8.290 nan 0.000 0.509 11 D N -0.325 120.063 120.400 -0.020 0.000 2.323 11 D HA 0.182 4.819 4.640 -0.006 0.000 0.209 11 D C 1.467 177.761 176.300 -0.010 0.000 0.973 11 D CA 1.121 55.113 54.000 -0.013 0.000 0.874 11 D CB 0.576 41.371 40.800 -0.009 0.000 0.930 11 D HN 0.451 nan 8.370 nan 0.000 0.521 12 G N 0.699 109.492 108.800 -0.012 0.000 3.039 12 G HA2 0.314 4.271 3.960 -0.006 0.000 0.159 12 G HA3 0.314 4.271 3.960 -0.006 0.000 0.159 12 G C -1.647 173.245 174.900 -0.014 0.000 1.284 12 G CA -0.449 44.645 45.100 -0.009 0.000 0.996 12 G HN -0.078 nan 8.290 nan 0.000 0.592 13 P HA 0.169 nan 4.420 nan 0.000 0.251 13 P C 0.210 177.493 177.300 -0.029 0.000 1.223 13 P CA -0.024 63.065 63.100 -0.019 0.000 0.796 13 P CB 0.270 31.961 31.700 -0.016 0.000 1.068 14 V N 2.588 122.480 119.914 -0.037 0.000 2.521 14 V HA 0.127 4.243 4.120 -0.006 0.000 0.286 14 V C 0.497 176.566 176.094 -0.041 0.000 1.034 14 V CA 0.395 62.665 62.300 -0.051 0.000 1.045 14 V CB -0.074 31.709 31.823 -0.067 0.000 0.974 14 V HN 0.337 nan 8.190 nan 0.000 0.480 15 Q N 3.906 123.682 119.800 -0.041 0.000 2.472 15 Q HA 0.820 5.157 4.340 -0.006 0.000 0.281 15 Q C -0.623 175.358 176.000 -0.032 0.000 0.997 15 Q CA -0.660 55.124 55.803 -0.032 0.000 0.828 15 Q CB 2.542 31.264 28.738 -0.026 0.000 1.443 15 Q HN 0.830 nan 8.270 nan 0.000 0.390 16 G N 0.791 109.576 108.800 -0.025 0.000 2.488 16 G HA2 0.571 4.528 3.960 -0.006 0.000 0.301 16 G HA3 0.571 4.528 3.960 -0.006 0.000 0.301 16 G C -1.798 173.085 174.900 -0.028 0.000 1.339 16 G CA -0.876 44.207 45.100 -0.028 0.000 0.803 16 G HN 0.595 nan 8.290 nan 0.000 0.482 17 I N 0.810 121.353 120.570 -0.046 0.000 2.499 17 I HA 0.447 4.613 4.170 -0.006 0.000 0.288 17 I C -0.934 175.113 176.117 -0.117 0.000 1.048 17 I CA -0.776 60.483 61.300 -0.067 0.000 1.062 17 I CB 2.028 39.984 38.000 -0.073 0.000 1.238 17 I HN 0.152 nan 8.210 nan 0.000 0.426 18 I N 5.025 125.527 120.570 -0.114 0.000 2.465 18 I HA 0.365 4.531 4.170 -0.006 0.000 0.291 18 I C -0.522 175.389 176.117 -0.344 0.000 1.014 18 I CA -0.711 60.448 61.300 -0.234 0.000 1.093 18 I CB 1.699 39.638 38.000 -0.102 0.000 1.267 18 I HN 0.576 nan 8.210 nan 0.000 0.431 19 N N 5.526 123.785 118.700 -0.735 0.000 2.456 19 N HA 0.678 5.415 4.740 -0.006 0.000 0.296 19 N C -1.327 173.738 175.510 -0.742 0.000 1.102 19 N CA -0.288 52.261 53.050 -0.835 0.000 0.924 19 N CB 1.499 38.932 38.487 -1.758 0.000 1.186 19 N HN 0.252 nan 8.380 nan 0.000 0.492 20 F N 0.123 119.921 119.950 -0.252 0.000 2.556 20 F HA 0.411 4.934 4.527 -0.006 0.000 0.314 20 F C -0.006 175.880 175.800 0.143 0.000 1.106 20 F CA -0.726 57.286 58.000 0.021 0.000 0.911 20 F CB 2.022 41.033 39.000 0.019 0.000 1.190 20 F HN 0.360 nan 8.300 nan 0.000 0.448 21 E N 2.697 123.179 120.200 0.469 0.000 2.292 21 E HA 0.375 4.722 4.350 -0.006 0.000 0.272 21 E C -1.814 174.936 176.600 0.249 0.000 0.881 21 E CA -0.681 55.934 56.400 0.359 0.000 0.754 21 E CB 2.169 32.131 29.700 0.436 0.000 1.201 21 E HN 0.728 nan 8.360 nan 0.000 0.425 22 Q N 3.908 123.813 119.800 0.174 0.000 2.274 22 Q HA 0.291 4.628 4.340 -0.006 0.000 0.268 22 Q C -0.306 175.748 176.000 0.091 0.000 1.015 22 Q CA -0.457 55.422 55.803 0.127 0.000 0.775 22 Q CB 1.418 30.225 28.738 0.116 0.000 1.256 22 Q HN 0.571 nan 8.270 nan 0.000 0.442 23 K N 1.767 122.210 120.400 0.072 0.000 2.211 23 K HA 0.103 4.419 4.320 -0.006 0.000 0.201 23 K C -0.195 176.430 176.600 0.041 0.000 1.052 23 K CA 0.651 56.969 56.287 0.052 0.000 0.973 23 K CB 0.578 33.102 32.500 0.040 0.000 0.766 23 K HN 0.445 nan 8.250 nan 0.000 0.466 24 E N -0.127 120.098 120.200 0.041 0.000 2.256 24 E HA 0.081 4.428 4.350 -0.006 0.000 0.267 24 E C 0.440 177.060 176.600 0.033 0.000 0.892 24 E CA -0.307 56.112 56.400 0.032 0.000 0.775 24 E CB 1.829 31.544 29.700 0.025 0.000 1.207 24 E HN 0.029 nan 8.360 nan 0.000 0.420 25 S N 3.049 118.764 115.700 0.025 0.000 2.377 25 S HA -0.310 4.157 4.470 -0.006 0.000 0.224 25 S C 1.305 175.918 174.600 0.022 0.000 1.042 25 S CA 1.603 59.816 58.200 0.022 0.000 1.086 25 S CB -0.651 62.557 63.200 0.013 0.000 0.995 25 S HN 0.614 nan 8.310 nan 0.000 0.428 26 N N 2.322 121.031 118.700 0.015 0.000 1.004 26 N HA -0.024 4.713 4.740 -0.006 0.000 0.148 26 N C 0.708 176.232 175.510 0.024 0.000 0.247 26 N CA 2.142 55.200 53.050 0.014 0.000 0.974 26 N CB -1.344 37.153 38.487 0.016 0.000 1.558 26 N HN 0.981 nan 8.380 nan 0.000 0.838 27 G N -2.763 106.062 108.800 0.041 0.000 2.547 27 G HA2 0.496 4.452 3.960 -0.006 0.000 0.291 27 G HA3 0.496 4.452 3.960 -0.006 0.000 0.291 27 G C -3.236 171.701 174.900 0.062 0.000 1.471 27 G CA -0.767 44.359 45.100 0.043 0.000 0.798 27 G HN 0.229 nan 8.290 nan 0.000 0.504 28 P HA 0.392 nan 4.420 nan 0.000 0.271 28 P C -0.323 177.040 177.300 0.106 0.000 1.218 28 P CA -0.283 62.864 63.100 0.079 0.000 0.780 28 P CB 1.431 33.168 31.700 0.062 0.000 0.901 29 V N 3.751 123.749 119.914 0.140 0.000 2.384 29 V HA 0.261 4.378 4.120 -0.006 0.000 0.287 29 V C 0.575 176.793 176.094 0.205 0.000 1.020 29 V CA -0.610 61.808 62.300 0.197 0.000 0.850 29 V CB 1.015 32.992 31.823 0.257 0.000 0.987 29 V HN 0.410 nan 8.190 nan 0.000 0.436 30 K N 3.232 123.764 120.400 0.221 0.000 2.205 30 K HA 0.630 4.947 4.320 -0.006 0.000 0.279 30 K C -0.651 176.154 176.600 0.343 0.000 1.027 30 K CA -0.400 56.024 56.287 0.229 0.000 0.932 30 K CB 2.092 34.682 32.500 0.150 0.000 1.032 30 K HN 0.515 nan 8.250 nan 0.000 0.466 31 V N 4.442 124.503 119.914 0.245 0.000 2.531 31 V HA 0.762 4.879 4.120 -0.006 0.000 0.301 31 V C -1.997 174.198 176.094 0.169 0.000 1.034 31 V CA -0.390 61.913 62.300 0.006 0.000 0.865 31 V CB 0.547 32.160 31.823 -0.350 0.000 0.995 31 V HN 0.940 nan 8.190 nan 0.000 0.424 32 W N 4.767 125.937 121.300 -0.217 0.000 3.248 32 W HA 0.951 5.606 4.660 -0.007 0.000 0.311 32 W C -0.539 175.909 176.519 -0.120 0.000 1.258 32 W CA -0.131 57.131 57.345 -0.138 0.000 1.191 32 W CB 0.682 30.091 29.460 -0.087 0.000 1.389 32 W HN 1.342 nan 8.180 nan 0.000 0.561 33 G N 0.577 109.337 108.800 -0.066 0.000 2.345 33 G HA2 0.455 4.411 3.960 -0.006 0.000 0.285 33 G HA3 0.455 4.411 3.960 -0.006 0.000 0.285 33 G C -1.703 173.157 174.900 -0.066 0.000 1.297 33 G CA -0.626 44.384 45.100 -0.150 0.000 0.875 33 G HN 0.809 nan 8.290 nan 0.000 0.506 34 S N -0.554 115.104 115.700 -0.070 0.000 2.521 34 S HA 0.770 5.237 4.470 -0.006 0.000 0.295 34 S C -0.545 174.020 174.600 -0.059 0.000 1.098 34 S CA -0.454 57.714 58.200 -0.053 0.000 0.999 34 S CB 1.274 64.456 63.200 -0.029 0.000 1.034 34 S HN 0.604 nan 8.310 nan 0.000 0.483 35 I N 3.426 123.955 120.570 -0.067 0.000 2.466 35 I HA 0.456 4.623 4.170 -0.006 0.000 0.289 35 I C -0.149 175.928 176.117 -0.066 0.000 1.026 35 I CA -0.767 60.495 61.300 -0.063 0.000 1.078 35 I CB 1.898 39.854 38.000 -0.074 0.000 1.249 35 I HN 0.557 nan 8.210 nan 0.000 0.429 36 K N 3.187 123.554 120.400 -0.055 0.000 2.313 36 K HA 0.836 5.153 4.320 -0.006 0.000 0.235 36 K C 0.622 177.188 176.600 -0.057 0.000 1.035 36 K CA -0.383 55.874 56.287 -0.050 0.000 0.868 36 K CB 1.798 34.278 32.500 -0.034 0.000 1.232 36 K HN 0.718 nan 8.250 nan 0.000 0.459 37 G N -0.253 108.519 108.800 -0.047 0.000 2.143 37 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.249 37 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.249 37 G C -0.509 174.354 174.900 -0.062 0.000 0.981 37 G CA 0.076 45.150 45.100 -0.044 0.000 0.665 37 G HN 0.257 nan 8.290 nan 0.000 0.528 38 L N 1.582 122.751 121.223 -0.091 0.000 2.375 38 L HA 0.653 4.990 4.340 -0.006 0.000 0.268 38 L C 1.511 178.372 176.870 -0.014 0.000 1.058 38 L CA -0.158 54.592 54.840 -0.150 0.000 0.803 38 L CB 0.996 42.870 42.059 -0.308 0.000 1.212 38 L HN 0.403 nan 8.230 nan 0.000 0.451 39 T N -0.970 113.640 114.554 0.093 0.000 2.930 39 T HA 0.145 4.491 4.350 -0.006 0.000 0.306 39 T C 0.269 175.102 174.700 0.222 0.000 1.045 39 T CA -0.698 61.501 62.100 0.164 0.000 1.134 39 T CB 0.335 69.312 68.868 0.182 0.000 0.961 39 T HN 0.570 nan 8.240 nan 0.000 0.545 40 E N 1.382 121.650 120.200 0.113 0.000 2.502 40 E HA 0.359 4.706 4.350 -0.006 0.000 0.261 40 E C 0.880 177.532 176.600 0.087 0.000 0.974 40 E CA 0.930 57.383 56.400 0.088 0.000 0.936 40 E CB -0.471 29.256 29.700 0.044 0.000 0.926 40 E HN 1.121 nan 8.360 nan 0.000 0.459 41 G N 2.371 111.217 108.800 0.077 0.000 2.342 41 G HA2 -0.144 3.812 3.960 -0.006 0.000 0.220 41 G HA3 -0.144 3.812 3.960 -0.006 0.000 0.220 41 G C -1.517 173.387 174.900 0.007 0.000 1.243 41 G CA -0.558 44.551 45.100 0.015 0.000 1.083 41 G HN 0.476 nan 8.290 nan 0.000 0.500 42 L N 2.121 123.274 121.223 -0.116 0.000 2.305 42 L HA 0.623 4.960 4.340 -0.006 0.000 0.281 42 L C 0.227 176.899 176.870 -0.330 0.000 1.085 42 L CA -0.354 54.421 54.840 -0.109 0.000 0.813 42 L CB 0.725 42.744 42.059 -0.067 0.000 1.157 42 L HN 0.615 nan 8.230 nan 0.000 0.436 43 H N 2.064 121.155 119.070 0.034 0.000 2.759 43 H HA 0.345 4.897 4.556 -0.006 0.000 0.354 43 H C 0.102 175.485 175.328 0.092 0.000 1.074 43 H CA -0.770 55.321 56.048 0.071 0.000 1.226 43 H CB 1.837 31.637 29.762 0.063 0.000 1.648 43 H HN 0.732 nan 8.280 nan 0.000 0.529 44 G N 1.668 110.594 108.800 0.211 0.000 2.353 44 G HA2 0.157 4.113 3.960 -0.006 0.000 0.239 44 G HA3 0.157 4.113 3.960 -0.006 0.000 0.239 44 G C -0.923 174.010 174.900 0.055 0.000 1.295 44 G CA 0.225 45.382 45.100 0.095 0.000 0.884 44 G HN 0.400 nan 8.290 nan 0.000 0.537 45 F N 2.778 122.442 119.950 -0.477 0.000 2.745 45 F HA 0.459 4.983 4.527 -0.006 0.000 0.343 45 F C -0.403 175.234 175.800 -0.272 0.000 1.196 45 F CA -0.869 56.975 58.000 -0.260 0.000 1.021 45 F CB 1.080 40.042 39.000 -0.063 0.000 1.297 45 F HN 0.652 nan 8.300 nan 0.000 0.486 46 H N 2.719 121.747 119.070 -0.070 0.000 2.928 46 H HA 0.686 5.239 4.556 -0.006 0.000 0.371 46 H C -1.296 173.973 175.328 -0.098 0.000 1.186 46 H CA -1.481 54.486 56.048 -0.135 0.000 1.134 46 H CB 2.187 31.742 29.762 -0.346 0.000 1.824 46 H HN 0.196 nan 8.280 nan 0.000 0.554 47 V N 2.823 122.761 119.914 0.041 0.000 2.383 47 V HA 0.114 4.231 4.120 -0.006 0.000 0.275 47 V C 0.108 176.242 176.094 0.067 0.000 1.036 47 V CA -0.434 61.893 62.300 0.046 0.000 0.889 47 V CB 0.304 32.145 31.823 0.031 0.000 0.985 47 V HN 0.722 nan 8.190 nan 0.000 0.459 48 H N 2.810 121.884 119.070 0.006 0.000 2.488 48 H HA 0.218 4.771 4.556 -0.005 0.000 0.347 48 H C 0.885 176.147 175.328 -0.109 0.000 1.174 48 H CA -0.362 55.703 56.048 0.028 0.000 1.307 48 H CB 2.192 31.998 29.762 0.073 0.000 1.517 48 H HN 0.751 nan 8.280 nan 0.000 0.554 49 E N 1.970 122.085 120.200 -0.142 0.000 2.051 49 E HA -0.120 4.226 4.350 -0.006 0.000 0.192 49 E C -0.450 175.796 176.600 -0.590 0.000 0.991 49 E CA 1.100 57.218 56.400 -0.470 0.000 0.799 49 E CB 0.245 29.476 29.700 -0.783 0.000 0.748 49 E HN 0.255 nan 8.360 nan 0.000 0.449 50 F N -0.685 119.276 119.950 0.019 0.000 2.450 50 F HA 0.425 4.949 4.527 -0.005 0.000 0.332 50 F C 0.967 176.745 175.800 -0.037 0.000 1.093 50 F CA -0.761 57.226 58.000 -0.021 0.000 1.003 50 F CB 1.727 40.727 39.000 -0.000 0.000 1.151 50 F HN -0.132 nan 8.300 nan 0.000 0.474 51 G N 1.180 110.054 108.800 0.124 0.000 3.581 51 G HA2 0.115 4.072 3.960 -0.006 0.000 0.255 51 G HA3 0.115 4.072 3.960 -0.006 0.000 0.255 51 G C -0.818 174.113 174.900 0.052 0.000 1.121 51 G CA -0.099 45.025 45.100 0.038 0.000 1.739 51 G HN 0.506 nan 8.290 nan 0.000 0.646 52 D N 0.133 120.586 120.400 0.089 0.000 2.471 52 D HA 0.106 4.743 4.640 -0.006 0.000 0.245 52 D C 0.189 176.506 176.300 0.028 0.000 1.116 52 D CA -0.615 53.413 54.000 0.045 0.000 0.853 52 D CB 0.697 41.516 40.800 0.031 0.000 1.123 52 D HN 0.227 nan 8.370 nan 0.000 0.540 53 N N 2.430 121.132 118.700 0.004 0.000 2.214 53 N HA -0.066 4.670 4.740 -0.006 0.000 0.214 53 N C 1.139 176.643 175.510 -0.011 0.000 1.132 53 N CA 0.157 53.203 53.050 -0.006 0.000 0.856 53 N CB 0.515 38.995 38.487 -0.012 0.000 1.020 53 N HN 0.421 nan 8.380 nan 0.000 0.509 54 T N -2.174 112.372 114.554 -0.013 0.000 2.803 54 T HA -0.053 4.294 4.350 -0.006 0.000 0.269 54 T C 1.069 175.760 174.700 -0.015 0.000 1.052 54 T CA 1.029 63.119 62.100 -0.018 0.000 1.136 54 T CB -0.104 68.749 68.868 -0.026 0.000 0.864 54 T HN 0.172 nan 8.240 nan 0.000 0.467 55 A N 0.729 123.542 122.820 -0.011 0.000 3.218 55 A HA 0.740 5.057 4.320 -0.006 0.000 0.321 55 A C 1.144 178.723 177.584 -0.008 0.000 1.012 55 A CA -0.076 51.955 52.037 -0.009 0.000 0.948 55 A CB -0.681 18.315 19.000 -0.006 0.000 1.050 55 A HN 1.169 nan 8.150 nan 0.000 0.492 56 G N -0.345 108.448 108.800 -0.012 0.000 2.566 56 G HA2 -0.342 3.615 3.960 -0.006 0.000 0.280 56 G HA3 -0.342 3.615 3.960 -0.006 0.000 0.280 56 G C 1.067 175.953 174.900 -0.024 0.000 1.225 56 G CA 0.220 45.309 45.100 -0.018 0.000 0.966 56 G HN 0.969 nan 8.290 nan 0.000 0.560 57 c N 0.405 118.981 118.600 -0.039 0.000 2.514 57 c HA 0.212 4.779 4.570 -0.006 0.000 0.271 57 c C 3.082 177.144 174.090 -0.047 0.000 1.399 57 c CA 1.587 57.876 56.329 -0.068 0.000 1.765 57 c CB -1.414 41.029 42.510 -0.113 0.000 1.893 57 c HN 0.823 nan 8.230 nan 0.000 0.531 58 T N 1.660 116.207 114.554 -0.012 0.000 2.788 58 T HA -0.149 4.198 4.350 -0.006 0.000 0.268 58 T C 1.903 176.633 174.700 0.050 0.000 1.044 58 T CA 2.042 64.154 62.100 0.020 0.000 1.139 58 T CB -0.325 68.555 68.868 0.020 0.000 0.867 58 T HN 0.759 nan 8.240 nan 0.000 0.454 59 S N 1.256 116.980 115.700 0.040 0.000 2.607 59 S HA 0.300 4.767 4.470 -0.006 0.000 0.224 59 S C 2.106 176.794 174.600 0.146 0.000 0.969 59 S CA 0.398 58.635 58.200 0.061 0.000 0.927 59 S CB -0.304 62.905 63.200 0.014 0.000 0.772 59 S HN 0.473 nan 8.310 nan 0.000 0.533 60 A N 1.438 124.342 122.820 0.139 0.000 2.168 60 A HA 0.489 4.805 4.320 -0.006 0.000 0.215 60 A C 1.647 179.441 177.584 0.351 0.000 1.152 60 A CA 0.729 52.890 52.037 0.206 0.000 0.716 60 A CB -1.312 17.720 19.000 0.054 0.000 0.794 60 A HN 1.418 nan 8.150 nan 0.000 0.465 61 G N -0.812 108.196 108.800 0.347 0.000 2.598 61 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.244 61 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.244 61 G C -2.491 172.590 174.900 0.303 0.000 1.302 61 G CA -0.116 45.204 45.100 0.366 0.000 0.903 61 G HN 0.518 nan 8.290 nan 0.000 0.575 62 P HA 0.337 nan 4.420 nan 0.000 0.306 62 P C -0.243 176.962 177.300 -0.159 0.000 1.309 62 P CA -0.546 62.542 63.100 -0.020 0.000 0.759 62 P CB 0.310 31.941 31.700 -0.116 0.000 1.314 63 H N -1.171 117.613 119.070 -0.475 0.000 2.848 63 H HA 0.070 4.622 4.556 -0.006 0.000 0.341 63 H C 0.021 175.131 175.328 -0.363 0.000 1.060 63 H CA -0.675 55.046 56.048 -0.545 0.000 1.444 63 H CB -0.020 29.445 29.762 -0.494 0.000 1.446 63 H HN 0.264 nan 8.280 nan 0.000 0.583 64 F N 3.604 123.407 119.950 -0.245 0.000 2.590 64 F HA -0.054 4.469 4.527 -0.006 0.000 0.389 64 F C 0.204 175.875 175.800 -0.215 0.000 1.049 64 F CA -0.270 57.589 58.000 -0.235 0.000 1.199 64 F CB -0.152 38.739 39.000 -0.181 0.000 1.058 64 F HN 0.518 nan 8.300 nan 0.000 0.556 65 N N 7.786 126.181 118.700 -0.509 0.000 2.666 65 N HA 0.286 5.023 4.740 -0.006 0.000 0.253 65 N C -2.249 173.011 175.510 -0.417 0.000 1.621 65 N CA -1.275 51.491 53.050 -0.472 0.000 0.785 65 N CB 0.546 38.805 38.487 -0.380 0.000 1.332 65 N HN 0.261 nan 8.380 nan 0.000 0.514 66 P HA -0.021 nan 4.420 nan 0.000 0.230 66 P C 0.796 177.992 177.300 -0.173 0.000 1.158 66 P CA 0.621 63.535 63.100 -0.311 0.000 0.769 66 P CB 0.574 32.082 31.700 -0.320 0.000 0.807 67 L N -1.113 119.994 121.223 -0.195 0.000 2.607 67 L HA 0.156 4.493 4.340 -0.006 0.000 0.228 67 L C 0.530 177.365 176.870 -0.058 0.000 1.123 67 L CA -0.019 54.769 54.840 -0.087 0.000 0.890 67 L CB -0.511 41.505 42.059 -0.071 0.000 1.103 67 L HN -0.178 nan 8.230 nan 0.000 0.468 68 S N 0.967 116.625 115.700 -0.070 0.000 3.631 68 S HA -0.151 4.316 4.470 -0.006 0.000 0.366 68 S C 0.419 175.020 174.600 0.002 0.000 0.993 68 S CA 0.584 58.766 58.200 -0.031 0.000 1.167 68 S CB -1.066 62.121 63.200 -0.023 0.000 0.909 68 S HN 0.433 nan 8.310 nan 0.000 0.478 69 R N 0.503 121.023 120.500 0.033 0.000 2.700 69 R HA 0.520 4.856 4.340 -0.006 0.000 0.253 69 R C 0.397 176.740 176.300 0.072 0.000 1.091 69 R CA -0.868 55.248 56.100 0.027 0.000 1.104 69 R CB 0.741 31.027 30.300 -0.023 0.000 1.202 69 R HN 0.209 nan 8.270 nan 0.000 0.532 70 K N 0.491 120.870 120.400 -0.035 0.000 2.090 70 K HA 0.118 4.434 4.320 -0.006 0.000 0.250 70 K C -0.110 176.242 176.600 -0.413 0.000 1.004 70 K CA -0.534 55.703 56.287 -0.084 0.000 0.919 70 K CB 0.422 32.890 32.500 -0.053 0.000 1.045 70 K HN 0.425 nan 8.250 nan 0.000 0.471 71 H N -0.575 118.140 119.070 -0.592 0.000 2.897 71 H HA 0.241 4.794 4.556 -0.005 0.000 0.347 71 H C -0.012 175.111 175.328 -0.341 0.000 1.068 71 H CA 1.078 56.681 56.048 -0.741 0.000 1.426 71 H CB 0.515 30.095 29.762 -0.304 0.000 1.410 71 H HN 0.654 nan 8.280 nan 0.000 0.597 72 G N 1.849 110.129 108.800 -0.868 0.000 2.827 72 G HA2 0.514 4.471 3.960 -0.006 0.000 0.296 72 G HA3 0.514 4.471 3.960 -0.006 0.000 0.296 72 G C -0.410 174.199 174.900 -0.485 0.000 1.362 72 G CA -0.518 44.284 45.100 -0.496 0.000 0.809 72 G HN 0.888 nan 8.290 nan 0.000 0.522 73 G N -1.067 107.606 108.800 -0.211 0.000 2.522 73 G HA2 0.558 4.515 3.960 -0.006 0.000 0.304 73 G HA3 0.558 4.515 3.960 -0.006 0.000 0.304 73 G C -1.257 173.598 174.900 -0.075 0.000 1.210 73 G CA -1.031 44.010 45.100 -0.100 0.000 0.960 73 G HN 0.328 nan 8.290 nan 0.000 0.497 74 P HA -0.017 nan 4.420 nan 0.000 0.223 74 P C 1.293 178.594 177.300 0.002 0.000 1.151 74 P CA 0.862 63.968 63.100 0.011 0.000 0.787 74 P CB 0.302 32.036 31.700 0.057 0.000 0.788 75 K N -0.423 119.975 120.400 -0.004 0.000 2.418 75 K HA 0.074 4.391 4.320 -0.006 0.000 0.195 75 K C 0.266 176.855 176.600 -0.018 0.000 1.035 75 K CA 0.383 56.668 56.287 -0.003 0.000 1.003 75 K CB -0.407 32.093 32.500 0.001 0.000 0.793 75 K HN 0.273 nan 8.250 nan 0.000 0.494 76 D N 1.153 121.529 120.400 -0.039 0.000 2.302 76 D HA 0.008 4.644 4.640 -0.006 0.000 0.248 76 D C 1.103 177.374 176.300 -0.049 0.000 1.094 76 D CA 0.030 53.999 54.000 -0.050 0.000 0.897 76 D CB 1.562 42.313 40.800 -0.082 0.000 1.200 76 D HN -0.033 nan 8.370 nan 0.000 0.429 77 E N 0.922 121.099 120.200 -0.038 0.000 2.051 77 E HA -0.194 4.153 4.350 -0.006 0.000 0.192 77 E C 0.201 176.770 176.600 -0.051 0.000 0.991 77 E CA 0.976 57.357 56.400 -0.032 0.000 0.799 77 E CB 0.188 29.874 29.700 -0.023 0.000 0.748 77 E HN 0.313 nan 8.360 nan 0.000 0.449 78 E N 0.524 120.685 120.200 -0.065 0.000 1.932 78 E HA 0.127 4.473 4.350 -0.006 0.000 0.275 78 E C -0.908 175.603 176.600 -0.149 0.000 1.159 78 E CA -0.151 56.196 56.400 -0.088 0.000 0.905 78 E CB 0.026 29.681 29.700 -0.076 0.000 1.059 78 E HN 0.165 nan 8.360 nan 0.000 0.400 79 R N 1.592 121.993 120.500 -0.165 0.000 2.712 79 R HA 0.418 4.755 4.340 -0.006 0.000 0.272 79 R C -1.175 175.011 176.300 -0.189 0.000 1.032 79 R CA -0.812 55.133 56.100 -0.258 0.000 0.874 79 R CB 0.460 30.641 30.300 -0.198 0.000 1.256 79 R HN 0.368 nan 8.270 nan 0.000 0.468 80 H N -0.140 118.847 119.070 -0.138 0.000 2.551 80 H HA 0.186 4.738 4.556 -0.007 0.000 0.358 80 H C 0.825 176.031 175.328 -0.203 0.000 1.151 80 H CA -0.581 55.372 56.048 -0.158 0.000 1.374 80 H CB 1.586 31.308 29.762 -0.067 0.000 1.473 80 H HN 0.286 nan 8.280 nan 0.000 0.574 81 V N 2.207 121.993 119.914 -0.213 0.000 2.392 81 V HA -0.226 3.891 4.120 -0.006 0.000 0.249 81 V C 2.282 178.346 176.094 -0.050 0.000 1.059 81 V CA 2.374 64.502 62.300 -0.287 0.000 1.051 81 V CB -0.725 30.678 31.823 -0.701 0.000 0.658 81 V HN 1.079 nan 8.190 nan 0.000 0.455 82 G N -0.700 108.106 108.800 0.011 0.000 2.956 82 G HA2 -0.078 3.879 3.960 -0.006 0.000 0.207 82 G HA3 -0.078 3.879 3.960 -0.006 0.000 0.207 82 G C 0.149 175.070 174.900 0.034 0.000 1.162 82 G CA -0.037 45.105 45.100 0.072 0.000 0.796 82 G HN 0.454 nan 8.290 nan 0.000 0.527 83 D N 0.789 121.213 120.400 0.040 0.000 2.453 83 D HA 0.214 4.851 4.640 -0.006 0.000 0.223 83 D C 1.212 177.587 176.300 0.125 0.000 1.183 83 D CA -0.095 53.941 54.000 0.059 0.000 0.933 83 D CB 1.127 41.865 40.800 -0.105 0.000 1.038 83 D HN 0.118 nan 8.370 nan 0.000 0.513 84 L N 1.224 122.580 121.223 0.221 0.000 2.611 84 L HA 0.214 4.551 4.340 -0.006 0.000 0.229 84 L C 1.585 178.615 176.870 0.266 0.000 1.137 84 L CA -0.165 54.823 54.840 0.246 0.000 0.901 84 L CB -0.435 41.811 42.059 0.311 0.000 1.098 84 L HN 0.523 nan 8.230 nan 0.000 0.456 85 G N 0.806 109.762 108.800 0.260 0.000 2.509 85 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.259 85 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.259 85 G C -0.194 174.831 174.900 0.208 0.000 1.169 85 G CA -0.368 44.857 45.100 0.208 0.000 0.953 85 G HN 0.286 nan 8.290 nan 0.000 0.563 86 N N -0.064 118.716 118.700 0.134 0.000 2.362 86 N HA 0.661 5.397 4.740 -0.006 0.000 0.299 86 N C -0.017 175.498 175.510 0.008 0.000 1.170 86 N CA 0.295 53.402 53.050 0.096 0.000 0.825 86 N CB 2.144 40.671 38.487 0.066 0.000 1.299 86 N HN 1.313 nan 8.380 nan 0.000 0.502 87 V N -1.832 118.054 119.914 -0.047 0.000 2.815 87 V HA 0.727 4.843 4.120 -0.006 0.000 0.314 87 V C -0.111 175.968 176.094 -0.024 0.000 1.064 87 V CA -0.511 61.694 62.300 -0.158 0.000 0.952 87 V CB 1.643 33.197 31.823 -0.448 0.000 1.020 87 V HN 0.551 nan 8.190 nan 0.000 0.439 88 T N 3.036 117.570 114.554 -0.033 0.000 2.779 88 T HA 0.781 5.128 4.350 -0.006 0.000 0.280 88 T C 0.041 174.755 174.700 0.024 0.000 0.987 88 T CA 0.091 62.204 62.100 0.020 0.000 0.966 88 T CB 1.282 70.150 68.868 0.001 0.000 0.933 88 T HN 1.344 nan 8.240 nan 0.000 0.442 89 A N 3.308 126.180 122.820 0.086 0.000 2.310 89 A HA 0.650 4.967 4.320 -0.006 0.000 0.299 89 A C 0.291 177.898 177.584 0.039 0.000 1.147 89 A CA -0.870 51.197 52.037 0.050 0.000 0.818 89 A CB 0.314 19.355 19.000 0.068 0.000 1.096 89 A HN 0.872 nan 8.150 nan 0.000 0.495 90 D N 1.062 121.471 120.400 0.015 0.000 2.447 90 D HA 0.245 4.882 4.640 -0.006 0.000 0.265 90 D C 0.665 176.975 176.300 0.016 0.000 1.250 90 D CA -0.374 53.634 54.000 0.012 0.000 1.046 90 D CB 0.333 41.135 40.800 0.003 0.000 1.095 90 D HN 0.338 nan 8.370 nan 0.000 0.555 91 K N -1.041 119.366 120.400 0.012 0.000 2.439 91 K HA 0.021 4.338 4.320 -0.006 0.000 0.197 91 K C 0.480 177.086 176.600 0.009 0.000 1.041 91 K CA 0.913 57.208 56.287 0.013 0.000 0.970 91 K CB -0.170 32.336 32.500 0.009 0.000 0.773 91 K HN 0.219 nan 8.250 nan 0.000 0.479 92 D N 0.405 120.808 120.400 0.005 0.000 2.349 92 D HA 0.094 4.731 4.640 -0.006 0.000 0.215 92 D C 0.885 177.184 176.300 -0.002 0.000 1.016 92 D CA 0.957 54.957 54.000 0.001 0.000 0.870 92 D CB 0.464 41.263 40.800 -0.002 0.000 0.917 92 D HN 0.439 nan 8.370 nan 0.000 0.524 93 G N 0.366 109.167 108.800 0.001 0.000 2.131 93 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.223 93 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.223 93 G C 0.116 175.000 174.900 -0.027 0.000 0.990 93 G CA 0.065 45.161 45.100 -0.007 0.000 0.671 93 G HN 0.245 nan 8.290 nan 0.000 0.521 94 V N 0.784 120.686 119.914 -0.021 0.000 2.384 94 V HA 0.781 4.898 4.120 -0.006 0.000 0.287 94 V C 0.575 176.648 176.094 -0.035 0.000 1.020 94 V CA -0.275 62.006 62.300 -0.031 0.000 0.850 94 V CB 1.570 33.380 31.823 -0.021 0.000 0.987 94 V HN 1.127 nan 8.190 nan 0.000 0.436 95 A N 3.627 126.412 122.820 -0.059 0.000 2.252 95 A HA 0.559 4.875 4.320 -0.006 0.000 0.309 95 A C -0.251 177.285 177.584 -0.080 0.000 1.285 95 A CA -0.521 51.471 52.037 -0.075 0.000 0.900 95 A CB 0.117 19.047 19.000 -0.116 0.000 1.157 95 A HN 0.762 nan 8.150 nan 0.000 0.536 96 D N 3.093 123.457 120.400 -0.060 0.000 2.456 96 D HA 0.279 4.915 4.640 -0.006 0.000 0.219 96 D C -0.165 176.099 176.300 -0.060 0.000 1.126 96 D CA 0.169 54.144 54.000 -0.041 0.000 0.890 96 D CB 1.395 42.187 40.800 -0.013 0.000 1.025 96 D HN 0.216 nan 8.370 nan 0.000 0.511 97 V N 1.695 121.552 119.914 -0.095 0.000 2.614 97 V HA 0.287 4.403 4.120 -0.006 0.000 0.291 97 V C 0.655 176.736 176.094 -0.021 0.000 1.049 97 V CA 0.075 62.288 62.300 -0.145 0.000 1.038 97 V CB 1.446 33.101 31.823 -0.280 0.000 0.980 97 V HN 0.457 nan 8.190 nan 0.000 0.481 98 S N 5.684 121.372 115.700 -0.020 0.000 2.614 98 S HA 0.677 5.144 4.470 -0.006 0.000 0.259 98 S C -1.174 173.442 174.600 0.027 0.000 1.118 98 S CA -0.446 57.782 58.200 0.048 0.000 1.065 98 S CB 0.280 63.501 63.200 0.033 0.000 1.121 98 S HN 0.546 nan 8.310 nan 0.000 0.458 99 I N 2.928 123.534 120.570 0.060 0.000 2.769 99 I HA 0.529 4.696 4.170 -0.006 0.000 0.298 99 I C -0.537 175.635 176.117 0.093 0.000 1.128 99 I CA -0.609 60.732 61.300 0.069 0.000 1.031 99 I CB 2.387 40.446 38.000 0.098 0.000 1.235 99 I HN 0.576 nan 8.210 nan 0.000 0.423 100 E N 3.607 123.857 120.200 0.083 0.000 2.234 100 E HA 0.464 4.810 4.350 -0.006 0.000 0.266 100 E C -1.913 174.746 176.600 0.098 0.000 0.877 100 E CA -0.524 55.930 56.400 0.090 0.000 0.758 100 E CB 2.152 31.887 29.700 0.058 0.000 1.170 100 E HN 0.581 nan 8.360 nan 0.000 0.415 101 D N 1.477 121.949 120.400 0.121 0.000 2.964 101 D HA 0.247 4.884 4.640 -0.006 0.000 0.234 101 D C -0.784 175.587 176.300 0.118 0.000 1.223 101 D CA -0.478 53.594 54.000 0.120 0.000 0.889 101 D CB 1.641 42.531 40.800 0.151 0.000 1.609 101 D HN 0.247 nan 8.370 nan 0.000 0.523 102 S N 1.407 117.165 115.700 0.097 0.000 2.602 102 S HA 0.166 4.633 4.470 -0.006 0.000 0.240 102 S C 1.001 175.668 174.600 0.112 0.000 0.992 102 S CA -0.400 57.857 58.200 0.095 0.000 0.971 102 S CB 0.578 63.820 63.200 0.069 0.000 0.855 102 S HN 0.323 nan 8.310 nan 0.000 0.481 103 V N 2.148 122.137 119.914 0.126 0.000 2.521 103 V HA 0.201 4.318 4.120 -0.006 0.000 0.239 103 V C 1.267 177.495 176.094 0.224 0.000 1.053 103 V CA 0.280 62.679 62.300 0.165 0.000 1.073 103 V CB -0.476 31.403 31.823 0.093 0.000 0.746 103 V HN 0.689 nan 8.190 nan 0.000 0.476 104 I N -0.306 120.367 120.570 0.172 0.000 3.094 104 I HA 0.292 4.459 4.170 -0.006 0.000 0.291 104 I C 0.172 176.407 176.117 0.197 0.000 1.250 104 I CA 0.849 62.269 61.300 0.199 0.000 1.401 104 I CB 0.238 38.350 38.000 0.186 0.000 1.343 104 I HN 0.192 nan 8.210 nan 0.000 0.599 105 S N 3.370 119.180 115.700 0.183 0.000 2.579 105 S HA 0.549 5.016 4.470 -0.006 0.000 0.272 105 S C -0.077 174.566 174.600 0.071 0.000 1.141 105 S CA -0.948 57.329 58.200 0.128 0.000 0.843 105 S CB 1.574 64.846 63.200 0.120 0.000 1.122 105 S HN 0.692 nan 8.310 nan 0.000 0.468 106 L N 2.703 123.957 121.223 0.051 0.000 2.685 106 L HA 0.364 4.701 4.340 -0.006 0.000 0.233 106 L C 0.405 177.282 176.870 0.012 0.000 1.173 106 L CA -0.061 54.784 54.840 0.009 0.000 0.961 106 L CB -0.431 41.641 42.059 0.022 0.000 1.217 106 L HN 0.688 nan 8.230 nan 0.000 0.478 107 S N -1.854 113.864 115.700 0.031 0.000 2.615 107 S HA 0.753 5.220 4.470 -0.006 0.000 0.268 107 S C -0.153 174.471 174.600 0.040 0.000 1.146 107 S CA -0.122 58.094 58.200 0.026 0.000 0.818 107 S CB 1.647 64.859 63.200 0.019 0.000 1.111 107 S HN 0.386 nan 8.310 nan 0.000 0.465 108 G N 1.479 110.298 108.800 0.032 0.000 2.642 108 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.231 108 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.231 108 G C -0.071 174.873 174.900 0.074 0.000 1.338 108 G CA 0.526 45.643 45.100 0.029 0.000 0.883 108 G HN 0.859 nan 8.290 nan 0.000 0.570 109 D N -0.205 120.235 120.400 0.066 0.000 2.218 109 D HA -0.020 4.617 4.640 -0.006 0.000 0.204 109 D C 1.670 178.197 176.300 0.377 0.000 0.976 109 D CA 1.536 55.635 54.000 0.165 0.000 0.853 109 D CB -0.207 40.662 40.800 0.115 0.000 0.939 109 D HN 0.656 nan 8.370 nan 0.000 0.481 110 H N -0.912 118.250 119.070 0.152 0.000 2.519 110 H HA 0.194 4.752 4.556 0.004 0.000 0.289 110 H C 0.340 175.854 175.328 0.311 0.000 1.040 110 H CA -0.860 55.340 56.048 0.254 0.000 1.165 110 H CB 0.285 30.116 29.762 0.114 0.000 1.462 110 H HN 0.017 nan 8.280 nan 0.000 0.555 111 C N 2.391 121.856 119.300 0.275 0.000 2.596 111 C HA -0.002 4.454 4.460 -0.006 0.000 0.414 111 C C 2.034 176.962 174.990 -0.103 0.000 1.396 111 C CA -0.100 58.962 59.018 0.075 0.000 1.698 111 C CB -1.261 26.487 27.740 0.015 0.000 2.572 111 C HN 0.702 nan 8.230 nan 0.000 0.604 112 I N 4.377 124.850 120.570 -0.162 0.000 4.018 112 I HA 0.352 4.518 4.170 -0.006 0.000 0.337 112 I C 0.401 176.316 176.117 -0.337 0.000 1.327 112 I CA -0.148 60.950 61.300 -0.337 0.000 1.100 112 I CB -0.329 37.498 38.000 -0.289 0.000 1.025 112 I HN 0.463 nan 8.210 nan 0.000 0.396 113 I N 3.731 124.153 120.570 -0.246 0.000 2.668 113 I HA 0.163 4.330 4.170 -0.006 0.000 0.285 113 I C 1.485 177.493 176.117 -0.182 0.000 1.168 113 I CA 1.274 62.453 61.300 -0.202 0.000 1.424 113 I CB 0.284 38.205 38.000 -0.131 0.000 1.377 113 I HN 0.550 nan 8.210 nan 0.000 0.560 114 G N 4.901 113.605 108.800 -0.161 0.000 2.176 114 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.253 114 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.253 114 G C 0.470 175.287 174.900 -0.139 0.000 0.979 114 G CA -0.311 44.715 45.100 -0.123 0.000 0.641 114 G HN 0.606 nan 8.290 nan 0.000 0.530 115 R N -0.439 119.933 120.500 -0.214 0.000 2.603 115 R HA 0.685 5.022 4.340 -0.006 0.000 0.231 115 R C -0.435 175.782 176.300 -0.138 0.000 1.263 115 R CA -0.196 55.772 56.100 -0.220 0.000 1.102 115 R CB 0.437 30.494 30.300 -0.405 0.000 1.527 115 R HN 0.122 nan 8.270 nan 0.000 0.554 116 T N 1.522 116.024 114.554 -0.087 0.000 2.807 116 T HA 0.289 4.635 4.350 -0.006 0.000 0.279 116 T C -0.922 173.756 174.700 -0.036 0.000 0.993 116 T CA -0.614 61.456 62.100 -0.049 0.000 0.970 116 T CB 1.188 70.049 68.868 -0.012 0.000 0.950 116 T HN 0.152 nan 8.240 nan 0.000 0.441 117 L N 5.362 126.549 121.223 -0.061 0.000 2.305 117 L HA 0.669 5.006 4.340 -0.006 0.000 0.281 117 L C -0.892 175.909 176.870 -0.116 0.000 1.085 117 L CA -0.022 54.767 54.840 -0.085 0.000 0.813 117 L CB 0.670 42.700 42.059 -0.047 0.000 1.157 117 L HN 0.421 nan 8.230 nan 0.000 0.436 118 V N 5.468 125.297 119.914 -0.141 0.000 2.735 118 V HA 0.545 4.662 4.120 -0.006 0.000 0.310 118 V C -0.689 175.301 176.094 -0.173 0.000 1.061 118 V CA -0.820 61.352 62.300 -0.214 0.000 0.913 118 V CB 2.023 33.597 31.823 -0.415 0.000 1.005 118 V HN 0.548 nan 8.190 nan 0.000 0.428 119 V N 4.145 123.984 119.914 -0.126 0.000 2.495 119 V HA 0.595 4.711 4.120 -0.006 0.000 0.298 119 V C -0.566 175.489 176.094 -0.066 0.000 1.031 119 V CA -0.200 62.118 62.300 0.031 0.000 0.871 119 V CB 1.421 33.324 31.823 0.133 0.000 0.988 119 V HN 0.922 nan 8.190 nan 0.000 0.432 120 H N 3.371 122.519 119.070 0.130 0.000 2.615 120 H HA 0.341 4.893 4.556 -0.006 0.000 0.346 120 H C 0.631 176.109 175.328 0.249 0.000 1.200 120 H CA -0.046 56.097 56.048 0.158 0.000 1.264 120 H CB 2.086 31.954 29.762 0.176 0.000 1.699 120 H HN 0.830 nan 8.280 nan 0.000 0.567 121 E N 0.803 121.219 120.200 0.361 0.000 2.106 121 E HA -0.081 4.266 4.350 -0.006 0.000 0.192 121 E C -0.344 176.397 176.600 0.234 0.000 0.984 121 E CA 1.171 57.741 56.400 0.284 0.000 0.806 121 E CB 0.419 30.231 29.700 0.187 0.000 0.750 121 E HN 0.403 nan 8.360 nan 0.000 0.458 122 K N -1.068 119.422 120.400 0.151 0.000 2.399 122 K HA 0.562 4.878 4.320 -0.006 0.000 0.260 122 K C -1.095 175.489 176.600 -0.026 0.000 1.049 122 K CA -0.650 55.633 56.287 -0.007 0.000 0.890 122 K CB 1.520 34.033 32.500 0.021 0.000 1.430 122 K HN -0.002 nan 8.250 nan 0.000 0.459 123 A N 1.089 123.872 122.820 -0.062 0.000 2.462 123 A HA 0.054 4.370 4.320 -0.006 0.000 0.243 123 A C -0.375 177.237 177.584 0.047 0.000 1.076 123 A CA 0.117 52.143 52.037 -0.020 0.000 0.773 123 A CB 0.050 19.033 19.000 -0.029 0.000 1.010 123 A HN 0.629 nan 8.150 nan 0.000 0.493 124 D N 1.235 121.698 120.400 0.105 0.000 2.317 124 D HA 0.132 4.768 4.640 -0.006 0.000 0.252 124 D C 0.268 176.652 176.300 0.141 0.000 1.174 124 D CA -0.182 53.927 54.000 0.181 0.000 0.866 124 D CB 0.980 41.981 40.800 0.334 0.000 1.127 124 D HN 0.528 nan 8.370 nan 0.000 0.467 125 D N 3.779 124.248 120.400 0.116 0.000 2.336 125 D HA -0.067 4.570 4.640 -0.006 0.000 0.229 125 D C 1.173 177.535 176.300 0.104 0.000 1.061 125 D CA -0.109 53.941 54.000 0.085 0.000 0.875 125 D CB -0.601 40.229 40.800 0.051 0.000 0.904 125 D HN 0.565 nan 8.370 nan 0.000 0.525 126 L N -1.366 119.961 121.223 0.174 0.000 4.001 126 L HA -0.229 4.107 4.340 -0.006 0.000 0.413 126 L C 1.275 178.185 176.870 0.067 0.000 1.185 126 L CA 0.238 55.141 54.840 0.106 0.000 0.963 126 L CB -2.270 39.814 42.059 0.041 0.000 1.976 126 L HN 0.422 nan 8.230 nan 0.000 0.939 127 G N -0.516 108.394 108.800 0.183 0.000 2.136 127 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.242 127 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.242 127 G C 0.507 175.433 174.900 0.043 0.000 0.989 127 G CA 0.591 45.759 45.100 0.114 0.000 0.682 127 G HN 0.523 nan 8.290 nan 0.000 0.522 128 K N -0.111 120.314 120.400 0.041 0.000 2.455 128 K HA 0.353 4.669 4.320 -0.006 0.000 0.206 128 K C 2.118 178.729 176.600 0.018 0.000 1.027 128 K CA 0.351 56.650 56.287 0.020 0.000 1.113 128 K CB 0.535 33.045 32.500 0.016 0.000 0.850 128 K HN 0.259 nan 8.250 nan 0.000 0.503 129 G N 0.263 109.075 108.800 0.021 0.000 2.650 129 G HA2 0.026 3.983 3.960 -0.006 0.000 0.214 129 G HA3 0.026 3.983 3.960 -0.006 0.000 0.214 129 G C 1.011 175.915 174.900 0.006 0.000 1.136 129 G CA 0.470 45.577 45.100 0.012 0.000 0.789 129 G HN 0.389 nan 8.290 nan 0.000 0.536 130 G N -0.116 108.687 108.800 0.005 0.000 2.143 130 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.249 130 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.249 130 G C 0.099 174.999 174.900 -0.001 0.000 0.981 130 G CA 0.527 45.628 45.100 0.001 0.000 0.665 130 G HN 1.095 nan 8.290 nan 0.000 0.528 131 N N -1.189 117.509 118.700 -0.002 0.000 2.509 131 N HA 0.509 5.245 4.740 -0.006 0.000 0.280 131 N C 0.581 176.086 175.510 -0.009 0.000 1.306 131 N CA -0.435 52.612 53.050 -0.006 0.000 0.782 131 N CB 0.764 39.247 38.487 -0.007 0.000 1.493 131 N HN 0.042 nan 8.380 nan 0.000 0.498 132 E N -0.409 119.784 120.200 -0.011 0.000 2.085 132 E HA -0.265 4.082 4.350 -0.006 0.000 0.194 132 E C 0.815 177.400 176.600 -0.025 0.000 0.994 132 E CA 1.297 57.688 56.400 -0.014 0.000 0.801 132 E CB 0.105 29.798 29.700 -0.013 0.000 0.743 132 E HN 0.700 nan 8.360 nan 0.000 0.453 133 E N 0.179 120.360 120.200 -0.031 0.000 2.153 133 E HA -0.170 4.176 4.350 -0.006 0.000 0.194 133 E C 1.913 178.466 176.600 -0.078 0.000 0.988 133 E CA 1.297 57.664 56.400 -0.055 0.000 0.811 133 E CB -0.320 29.352 29.700 -0.046 0.000 0.746 133 E HN 0.101 nan 8.360 nan 0.000 0.466 134 S N -0.875 114.798 115.700 -0.045 0.000 2.370 134 S HA -0.186 4.280 4.470 -0.006 0.000 0.226 134 S C 1.994 176.588 174.600 -0.009 0.000 1.033 134 S CA 2.113 60.296 58.200 -0.028 0.000 1.011 134 S CB -0.808 62.396 63.200 0.006 0.000 0.852 134 S HN 0.604 nan 8.310 nan 0.000 0.457 135 T N -1.640 112.914 114.554 0.000 0.000 3.160 135 T HA 0.195 4.542 4.350 -0.006 0.000 0.257 135 T C 1.317 176.039 174.700 0.037 0.000 1.147 135 T CA 0.500 62.617 62.100 0.027 0.000 1.064 135 T CB -0.088 68.785 68.868 0.009 0.000 0.949 135 T HN 0.437 nan 8.240 nan 0.000 0.526 136 K N 0.711 121.082 120.400 -0.048 0.000 2.309 136 K HA 0.122 4.438 4.320 -0.006 0.000 0.210 136 K C 2.176 178.564 176.600 -0.352 0.000 1.114 136 K CA 1.088 57.324 56.287 -0.085 0.000 0.912 136 K CB 0.334 32.763 32.500 -0.118 0.000 1.198 136 K HN 0.426 nan 8.250 nan 0.000 0.471 137 T N -2.964 111.289 114.554 -0.501 0.000 3.040 137 T HA 0.238 4.585 4.350 -0.006 0.000 0.266 137 T C 1.227 175.483 174.700 -0.740 0.000 1.005 137 T CA 0.421 62.108 62.100 -0.688 0.000 0.906 137 T CB 1.007 69.655 68.868 -0.366 0.000 1.082 137 T HN 0.359 nan 8.240 nan 0.000 0.531 138 G N 2.623 111.025 108.800 -0.664 0.000 2.155 138 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.257 138 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.257 138 G C 0.424 175.271 174.900 -0.087 0.000 0.983 138 G CA 0.097 45.045 45.100 -0.254 0.000 0.676 138 G HN 0.615 nan 8.290 nan 0.000 0.528 139 N N -2.167 116.462 118.700 -0.119 0.000 2.747 139 N HA -0.265 4.471 4.740 -0.006 0.000 0.249 139 N C 1.401 176.888 175.510 -0.038 0.000 1.107 139 N CA 1.494 54.509 53.050 -0.059 0.000 0.707 139 N CB -1.383 37.089 38.487 -0.025 0.000 1.054 139 N HN 1.575 nan 8.380 nan 0.000 0.555 140 A N -0.087 122.685 122.820 -0.080 0.000 2.206 140 A HA 0.422 4.738 4.320 -0.006 0.000 0.211 140 A C 1.588 179.178 177.584 0.010 0.000 1.158 140 A CA 1.756 53.756 52.037 -0.062 0.000 0.761 140 A CB -0.202 18.694 19.000 -0.172 0.000 0.801 140 A HN 1.207 nan 8.150 nan 0.000 0.473 141 G N -0.460 108.354 108.800 0.023 0.000 2.553 141 G HA2 -0.092 3.865 3.960 -0.006 0.000 0.242 141 G HA3 -0.092 3.865 3.960 -0.006 0.000 0.242 141 G C 0.386 175.436 174.900 0.249 0.000 1.277 141 G CA 0.349 45.516 45.100 0.112 0.000 0.910 141 G HN 1.759 nan 8.290 nan 0.000 0.576 142 S N -0.218 115.611 115.700 0.214 0.000 2.589 142 S HA 0.546 5.013 4.470 -0.006 0.000 0.265 142 S C 0.473 175.202 174.600 0.216 0.000 1.342 142 S CA 0.425 58.742 58.200 0.194 0.000 1.005 142 S CB 0.912 64.176 63.200 0.106 0.000 0.909 142 S HN 0.812 nan 8.310 nan 0.000 0.555 143 R N 1.687 122.223 120.500 0.060 0.000 2.204 143 R HA 0.339 4.675 4.340 -0.006 0.000 0.341 143 R C 0.551 176.802 176.300 -0.081 0.000 1.035 143 R CA -0.305 55.711 56.100 -0.140 0.000 0.887 143 R CB 0.384 30.573 30.300 -0.186 0.000 1.114 143 R HN 0.650 nan 8.270 nan 0.000 0.473 144 L N 1.438 122.617 121.223 -0.072 0.000 2.179 144 L HA 0.167 4.504 4.340 -0.006 0.000 0.208 144 L C 0.820 177.655 176.870 -0.059 0.000 1.096 144 L CA 0.595 55.411 54.840 -0.039 0.000 0.779 144 L CB -0.001 42.043 42.059 -0.025 0.000 0.922 144 L HN 0.627 nan 8.230 nan 0.000 0.443 145 A N -1.042 121.726 122.820 -0.086 0.000 2.599 145 A HA 0.586 4.903 4.320 -0.006 0.000 0.294 145 A C -1.141 176.386 177.584 -0.094 0.000 1.055 145 A CA -0.588 51.406 52.037 -0.072 0.000 0.683 145 A CB 1.018 19.987 19.000 -0.052 0.000 1.278 145 A HN 0.217 nan 8.150 nan 0.000 0.412 146 c N -0.698 117.855 118.600 -0.079 0.000 3.321 146 c HA 1.070 5.637 4.570 -0.006 0.000 0.329 146 c C 0.134 174.192 174.090 -0.053 0.000 1.394 146 c CA -0.047 56.230 56.329 -0.086 0.000 1.291 146 c CB 1.229 43.665 42.510 -0.124 0.000 1.606 146 c HN 2.536 nan 8.230 nan 0.000 0.463 147 G N -0.221 108.551 108.800 -0.047 0.000 2.646 147 G HA2 0.625 4.582 3.960 -0.006 0.000 0.291 147 G HA3 0.625 4.582 3.960 -0.006 0.000 0.291 147 G C -1.641 173.237 174.900 -0.038 0.000 1.445 147 G CA -0.488 44.592 45.100 -0.033 0.000 0.814 147 G HN 1.271 nan 8.290 nan 0.000 0.495 148 V N 1.095 120.987 119.914 -0.037 0.000 2.583 148 V HA 0.305 4.422 4.120 -0.006 0.000 0.287 148 V C 0.568 176.625 176.094 -0.061 0.000 1.051 148 V CA -0.344 61.926 62.300 -0.049 0.000 1.010 148 V CB 1.326 33.125 31.823 -0.040 0.000 0.988 148 V HN 0.532 nan 8.190 nan 0.000 0.478 149 I N 4.191 124.699 120.570 -0.104 0.000 2.379 149 I HA 0.459 4.626 4.170 -0.006 0.000 0.290 149 I C 0.905 176.948 176.117 -0.123 0.000 1.063 149 I CA 0.547 61.760 61.300 -0.144 0.000 1.351 149 I CB 0.655 38.482 38.000 -0.289 0.000 1.410 149 I HN 0.760 nan 8.210 nan 0.000 0.505 150 G N 6.460 115.212 108.800 -0.080 0.000 2.537 150 G HA2 0.676 4.633 3.960 -0.006 0.000 0.308 150 G HA3 0.676 4.633 3.960 -0.006 0.000 0.308 150 G C -0.646 174.229 174.900 -0.043 0.000 1.237 150 G CA -0.803 44.262 45.100 -0.058 0.000 0.968 150 G HN 0.448 nan 8.290 nan 0.000 0.481 151 I N 1.322 121.872 120.570 -0.032 0.000 2.471 151 I HA 0.369 4.536 4.170 -0.006 0.000 0.286 151 I C 0.908 177.023 176.117 -0.003 0.000 1.079 151 I CA -0.019 61.271 61.300 -0.016 0.000 1.398 151 I CB 1.204 39.195 38.000 -0.014 0.000 1.403 151 I HN 0.507 nan 8.210 nan 0.000 0.530 152 A N 6.361 129.188 122.820 0.011 0.000 2.299 152 A HA 0.474 4.791 4.320 -0.006 0.000 0.332 152 A C -0.251 177.349 177.584 0.026 0.000 1.131 152 A CA -0.531 51.516 52.037 0.016 0.000 0.844 152 A CB 1.217 20.229 19.000 0.020 0.000 1.251 152 A HN 0.727 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.815 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481