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 1sos_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 0.259 114.842 114.554 0.048 0.000 3.044 2 T HA 0.220 4.570 4.350 0.000 0.000 0.255 2 T C 0.732 175.490 174.700 0.097 0.000 1.073 2 T CA 1.223 63.364 62.100 0.069 0.000 1.125 2 T CB 0.030 68.937 68.868 0.064 0.000 0.908 2 T HN 0.597 nan 8.240 nan 0.000 0.480 3 K N 0.156 120.608 120.400 0.087 0.000 2.477 3 K HA 0.732 5.052 4.320 0.000 0.000 0.255 3 K C -1.773 174.880 176.600 0.089 0.000 0.952 3 K CA -0.725 55.630 56.287 0.112 0.000 0.826 3 K CB 2.384 34.948 32.500 0.107 0.000 1.331 3 K HN 0.165 nan 8.250 nan 0.000 0.437 4 A N 1.093 123.987 122.820 0.125 0.000 2.609 4 A HA 0.759 5.080 4.320 0.000 0.000 0.291 4 A C -1.876 175.814 177.584 0.176 0.000 1.096 4 A CA -0.646 51.461 52.037 0.116 0.000 0.684 4 A CB 1.871 20.903 19.000 0.054 0.000 1.282 4 A HN 0.420 nan 8.150 nan 0.000 0.412 5 V N -0.690 119.305 119.914 0.136 0.000 3.087 5 V HA 0.891 5.011 4.120 0.000 0.000 0.306 5 V C -0.986 175.177 176.094 0.114 0.000 1.187 5 V CA 0.190 62.541 62.300 0.085 0.000 0.999 5 V CB 2.048 33.861 31.823 -0.018 0.000 1.049 5 V HN 2.315 nan 8.190 nan 0.000 0.431 6 A N 4.470 127.346 122.820 0.093 0.000 2.381 6 A HA 0.795 5.115 4.320 0.000 0.000 0.299 6 A C -1.365 176.233 177.584 0.023 0.000 1.049 6 A CA -0.459 51.630 52.037 0.086 0.000 0.715 6 A CB 1.849 20.949 19.000 0.166 0.000 1.222 6 A HN 1.069 nan 8.150 nan 0.000 0.428 7 V N 3.565 123.484 119.914 0.009 0.000 2.333 7 V HA 0.279 4.399 4.120 0.000 0.000 0.274 7 V C -0.410 175.684 176.094 0.000 0.000 1.028 7 V CA -0.324 61.972 62.300 -0.006 0.000 0.851 7 V CB 0.937 32.753 31.823 -0.011 0.000 1.000 7 V HN 0.750 nan 8.190 nan 0.000 0.456 8 L N 6.758 127.981 121.223 0.001 0.000 2.281 8 L HA 0.519 4.859 4.340 0.000 0.000 0.285 8 L C 0.083 176.945 176.870 -0.014 0.000 1.074 8 L CA 0.689 55.532 54.840 0.005 0.000 0.817 8 L CB 0.514 42.587 42.059 0.025 0.000 1.168 8 L HN 0.592 nan 8.230 nan 0.000 0.434 9 K N 2.209 122.598 120.400 -0.019 0.000 2.546 9 K HA 0.793 5.113 4.320 0.000 0.000 0.264 9 K C -0.701 175.882 176.600 -0.028 0.000 0.937 9 K CA -0.743 55.530 56.287 -0.024 0.000 0.833 9 K CB 2.353 34.842 32.500 -0.019 0.000 1.378 9 K HN 0.678 nan 8.250 nan 0.000 0.432 10 G N 0.016 108.799 108.800 -0.029 0.000 2.782 10 G HA2 0.137 4.097 3.960 0.000 0.000 0.304 10 G HA3 0.137 4.097 3.960 0.000 0.000 0.304 10 G C -0.563 174.323 174.900 -0.024 0.000 1.315 10 G CA -0.485 44.597 45.100 -0.030 0.000 0.791 10 G HN 0.566 nan 8.290 nan 0.000 0.519 11 D N -0.196 120.192 120.400 -0.021 0.000 2.392 11 D HA 0.100 4.740 4.640 0.000 0.000 0.228 11 D C 1.185 177.477 176.300 -0.014 0.000 1.003 11 D CA 1.292 55.283 54.000 -0.015 0.000 0.917 11 D CB 0.472 41.265 40.800 -0.011 0.000 0.890 11 D HN 0.434 nan 8.370 nan 0.000 0.532 12 G N 0.639 109.428 108.800 -0.017 0.000 3.183 12 G HA2 0.260 4.220 3.960 0.000 0.000 0.247 12 G HA3 0.260 4.220 3.960 0.000 0.000 0.247 12 G C -1.855 173.033 174.900 -0.021 0.000 1.211 12 G CA -0.491 44.599 45.100 -0.017 0.000 0.835 12 G HN -0.167 nan 8.290 nan 0.000 0.604 13 P HA 0.070 nan 4.420 nan 0.000 0.229 13 P C 0.421 177.699 177.300 -0.036 0.000 1.160 13 P CA 0.346 63.431 63.100 -0.026 0.000 0.777 13 P CB 0.195 31.881 31.700 -0.023 0.000 0.814 14 V N 3.056 122.943 119.914 -0.045 0.000 2.421 14 V HA 0.080 4.200 4.120 0.000 0.000 0.271 14 V C 0.563 176.625 176.094 -0.054 0.000 1.031 14 V CA 0.414 62.676 62.300 -0.064 0.000 1.032 14 V CB -0.443 31.331 31.823 -0.082 0.000 1.009 14 V HN 0.362 nan 8.190 nan 0.000 0.477 15 Q N 4.316 124.085 119.800 -0.053 0.000 2.482 15 Q HA 0.874 5.214 4.340 0.000 0.000 0.286 15 Q C -0.497 175.477 176.000 -0.044 0.000 1.007 15 Q CA -0.721 55.057 55.803 -0.041 0.000 0.801 15 Q CB 2.723 31.441 28.738 -0.033 0.000 1.455 15 Q HN 0.732 nan 8.270 nan 0.000 0.398 16 G N 0.337 109.115 108.800 -0.037 0.000 2.342 16 G HA2 0.530 4.490 3.960 0.000 0.000 0.297 16 G HA3 0.530 4.490 3.960 0.000 0.000 0.297 16 G C -1.863 173.013 174.900 -0.041 0.000 1.313 16 G CA -0.776 44.298 45.100 -0.044 0.000 0.830 16 G HN 0.615 nan 8.290 nan 0.000 0.506 17 I N 0.573 121.107 120.570 -0.061 0.000 2.627 17 I HA 0.348 4.519 4.170 0.000 0.000 0.288 17 I C -1.245 174.783 176.117 -0.148 0.000 1.202 17 I CA -0.671 60.580 61.300 -0.082 0.000 1.050 17 I CB 2.063 40.014 38.000 -0.081 0.000 1.264 17 I HN 0.206 nan 8.210 nan 0.000 0.429 18 I N 4.813 125.274 120.570 -0.181 0.000 2.436 18 I HA 0.387 4.557 4.170 0.000 0.000 0.289 18 I C -0.375 175.410 176.117 -0.553 0.000 1.010 18 I CA -0.713 60.383 61.300 -0.341 0.000 1.098 18 I CB 1.564 39.442 38.000 -0.203 0.000 1.266 18 I HN 0.532 nan 8.210 nan 0.000 0.434 19 N N 5.577 123.732 118.700 -0.909 0.000 2.456 19 N HA 0.670 5.410 4.740 0.000 0.000 0.296 19 N C -1.252 173.578 175.510 -1.134 0.000 1.102 19 N CA -0.204 52.228 53.050 -1.030 0.000 0.924 19 N CB 1.403 38.980 38.487 -1.517 0.000 1.186 19 N HN 0.236 nan 8.380 nan 0.000 0.492 20 F N -0.084 119.654 119.950 -0.353 0.000 2.540 20 F HA 0.434 4.961 4.527 0.000 0.000 0.317 20 F C 0.119 175.957 175.800 0.064 0.000 1.104 20 F CA -0.786 57.167 58.000 -0.078 0.000 0.913 20 F CB 1.966 40.947 39.000 -0.030 0.000 1.170 20 F HN 0.337 nan 8.300 nan 0.000 0.450 21 E N 2.533 122.983 120.200 0.417 0.000 2.275 21 E HA 0.329 4.679 4.350 0.000 0.000 0.270 21 E C -1.781 174.966 176.600 0.245 0.000 0.882 21 E CA -0.710 55.892 56.400 0.336 0.000 0.758 21 E CB 2.002 31.959 29.700 0.428 0.000 1.195 21 E HN 0.729 nan 8.360 nan 0.000 0.419 22 Q N 4.700 124.600 119.800 0.167 0.000 2.337 22 Q HA 0.268 4.608 4.340 0.000 0.000 0.264 22 Q C -0.105 175.948 176.000 0.089 0.000 1.007 22 Q CA -0.422 55.453 55.803 0.121 0.000 0.727 22 Q CB 1.226 30.025 28.738 0.101 0.000 1.256 22 Q HN 0.595 nan 8.270 nan 0.000 0.467 23 K N 1.753 122.199 120.400 0.076 0.000 2.097 23 K HA -0.060 4.260 4.320 0.000 0.000 0.205 23 K C -0.297 176.329 176.600 0.044 0.000 1.050 23 K CA 1.165 57.485 56.287 0.056 0.000 0.938 23 K CB 0.360 32.887 32.500 0.044 0.000 0.718 23 K HN 0.497 nan 8.250 nan 0.000 0.442 24 E N -1.292 118.933 120.200 0.041 0.000 2.312 24 E HA 0.067 4.417 4.350 0.000 0.000 0.267 24 E C 0.397 177.017 176.600 0.034 0.000 0.894 24 E CA -0.263 56.156 56.400 0.032 0.000 0.773 24 E CB 1.890 31.605 29.700 0.025 0.000 1.241 24 E HN -0.008 nan 8.360 nan 0.000 0.432 25 S N 1.745 117.461 115.700 0.028 0.000 2.420 25 S HA -0.226 4.244 4.470 0.000 0.000 0.237 25 S C 0.996 175.611 174.600 0.025 0.000 1.023 25 S CA 1.583 59.798 58.200 0.026 0.000 0.991 25 S CB -0.342 62.869 63.200 0.018 0.000 0.792 25 S HN 0.640 nan 8.310 nan 0.000 0.488 26 N N 1.274 119.987 118.700 0.022 0.000 2.328 26 N HA 0.320 5.060 4.740 0.000 0.000 0.247 26 N C 0.274 175.799 175.510 0.024 0.000 1.165 26 N CA 0.176 53.236 53.050 0.017 0.000 0.873 26 N CB 0.373 38.864 38.487 0.008 0.000 1.125 26 N HN 0.458 nan 8.380 nan 0.000 0.513 27 G N 0.698 109.519 108.800 0.035 0.000 3.042 27 G HA2 0.586 4.546 3.960 0.000 0.000 0.278 27 G HA3 0.586 4.546 3.960 0.000 0.000 0.278 27 G C -3.077 171.857 174.900 0.057 0.000 1.371 27 G CA -1.408 43.717 45.100 0.041 0.000 1.009 27 G HN 0.018 nan 8.290 nan 0.000 0.523 28 P HA 0.349 nan 4.420 nan 0.000 0.277 28 P C -0.577 176.788 177.300 0.109 0.000 1.240 28 P CA -0.272 62.879 63.100 0.083 0.000 0.798 28 P CB 1.872 33.616 31.700 0.074 0.000 0.979 29 V N 3.429 123.426 119.914 0.138 0.000 2.407 29 V HA 0.202 4.322 4.120 0.000 0.000 0.278 29 V C 0.786 177.018 176.094 0.229 0.000 1.037 29 V CA -0.402 62.015 62.300 0.195 0.000 0.900 29 V CB 0.624 32.572 31.823 0.208 0.000 0.983 29 V HN 0.449 nan 8.190 nan 0.000 0.459 30 K N 3.790 124.351 120.400 0.269 0.000 2.276 30 K HA 0.550 4.870 4.320 0.000 0.000 0.285 30 K C -0.563 176.290 176.600 0.421 0.000 1.062 30 K CA -0.298 56.171 56.287 0.303 0.000 0.918 30 K CB 1.798 34.461 32.500 0.272 0.000 1.055 30 K HN 0.546 nan 8.250 nan 0.000 0.477 31 V N 4.073 124.176 119.914 0.316 0.000 2.555 31 V HA 0.796 4.917 4.120 0.000 0.000 0.302 31 V C -1.777 174.451 176.094 0.222 0.000 1.038 31 V CA -0.435 61.911 62.300 0.076 0.000 0.887 31 V CB 0.474 32.290 31.823 -0.012 0.000 0.991 31 V HN 0.926 nan 8.190 nan 0.000 0.434 32 W N 4.345 125.537 121.300 -0.179 0.000 3.248 32 W HA 0.954 5.614 4.660 0.000 0.000 0.311 32 W C -0.497 175.951 176.519 -0.118 0.000 1.258 32 W CA -0.138 57.143 57.345 -0.108 0.000 1.191 32 W CB 0.643 30.063 29.460 -0.067 0.000 1.389 32 W HN 1.338 nan 8.180 nan 0.000 0.561 33 G N 0.608 109.407 108.800 -0.000 0.000 2.356 33 G HA2 0.473 4.433 3.960 0.000 0.000 0.266 33 G HA3 0.473 4.433 3.960 0.000 0.000 0.266 33 G C -1.565 173.303 174.900 -0.053 0.000 1.312 33 G CA -0.468 44.577 45.100 -0.092 0.000 0.922 33 G HN 0.923 nan 8.290 nan 0.000 0.480 34 S N -0.751 114.905 115.700 -0.073 0.000 2.540 34 S HA 0.748 5.218 4.470 0.000 0.000 0.275 34 S C -0.472 174.077 174.600 -0.086 0.000 1.123 34 S CA -0.510 57.647 58.200 -0.072 0.000 0.907 34 S CB 1.502 64.677 63.200 -0.041 0.000 1.081 34 S HN 0.663 nan 8.310 nan 0.000 0.476 35 I N 1.987 122.494 120.570 -0.106 0.000 2.863 35 I HA 0.596 4.766 4.170 0.000 0.000 0.311 35 I C -0.367 175.699 176.117 -0.085 0.000 1.026 35 I CA -0.881 60.359 61.300 -0.101 0.000 1.077 35 I CB 1.696 39.610 38.000 -0.143 0.000 1.262 35 I HN 0.406 nan 8.210 nan 0.000 0.461 36 K N 1.077 121.431 120.400 -0.077 0.000 2.512 36 K HA 0.636 4.956 4.320 0.000 0.000 0.263 36 K C -0.008 176.551 176.600 -0.069 0.000 0.966 36 K CA -0.681 55.569 56.287 -0.062 0.000 0.851 36 K CB 1.981 34.454 32.500 -0.045 0.000 1.395 36 K HN 0.877 nan 8.250 nan 0.000 0.440 37 G N 0.574 109.340 108.800 -0.058 0.000 2.136 37 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 37 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 37 G C -0.396 174.458 174.900 -0.077 0.000 0.989 37 G CA -0.365 44.702 45.100 -0.055 0.000 0.682 37 G HN 0.197 nan 8.290 nan 0.000 0.522 38 L N 1.652 122.814 121.223 -0.101 0.000 2.379 38 L HA 0.595 4.935 4.340 0.000 0.000 0.269 38 L C 1.490 178.340 176.870 -0.033 0.000 1.084 38 L CA 0.154 54.895 54.840 -0.166 0.000 0.802 38 L CB 0.892 42.781 42.059 -0.284 0.000 1.175 38 L HN 0.398 nan 8.230 nan 0.000 0.448 39 T N -0.550 114.032 114.554 0.047 0.000 2.901 39 T HA 0.130 4.480 4.350 0.000 0.000 0.301 39 T C 0.297 175.110 174.700 0.188 0.000 1.012 39 T CA -0.725 61.447 62.100 0.120 0.000 1.135 39 T CB 0.400 69.358 68.868 0.150 0.000 0.936 39 T HN 0.548 nan 8.240 nan 0.000 0.539 40 E N 1.513 121.773 120.200 0.100 0.000 2.652 40 E HA 0.314 4.664 4.350 0.000 0.000 0.255 40 E C 0.838 177.473 176.600 0.059 0.000 0.952 40 E CA 0.970 57.417 56.400 0.077 0.000 0.947 40 E CB -0.569 29.153 29.700 0.037 0.000 0.912 40 E HN 1.081 nan 8.360 nan 0.000 0.489 41 G N 2.513 111.337 108.800 0.039 0.000 2.280 41 G HA2 -0.079 3.881 3.960 0.000 0.000 0.277 41 G HA3 -0.079 3.881 3.960 0.000 0.000 0.277 41 G C -1.621 173.203 174.900 -0.125 0.000 1.288 41 G CA -0.683 44.388 45.100 -0.048 0.000 1.075 41 G HN 0.458 nan 8.290 nan 0.000 0.480 42 L N 1.725 122.808 121.223 -0.233 0.000 2.334 42 L HA 0.686 5.026 4.340 0.000 0.000 0.277 42 L C 0.079 176.676 176.870 -0.455 0.000 1.075 42 L CA -0.507 54.202 54.840 -0.218 0.000 0.804 42 L CB 1.090 43.084 42.059 -0.109 0.000 1.174 42 L HN 0.619 nan 8.230 nan 0.000 0.438 43 H N 1.749 120.828 119.070 0.015 0.000 2.759 43 H HA 0.342 4.898 4.556 0.000 0.000 0.354 43 H C 0.038 175.410 175.328 0.074 0.000 1.074 43 H CA -0.766 55.310 56.048 0.046 0.000 1.226 43 H CB 1.838 31.611 29.762 0.020 0.000 1.648 43 H HN 0.729 nan 8.280 nan 0.000 0.529 44 G N 1.998 110.924 108.800 0.211 0.000 2.265 44 G HA2 0.087 4.047 3.960 0.000 0.000 0.240 44 G HA3 0.087 4.047 3.960 0.000 0.000 0.240 44 G C -0.835 174.142 174.900 0.128 0.000 1.270 44 G CA 0.198 45.359 45.100 0.102 0.000 0.901 44 G HN 0.340 nan 8.290 nan 0.000 0.507 45 F N 3.184 122.959 119.950 -0.292 0.000 2.500 45 F HA 0.501 5.028 4.527 0.000 0.000 0.349 45 F C -0.201 175.501 175.800 -0.162 0.000 1.127 45 F CA -1.247 56.667 58.000 -0.144 0.000 0.998 45 F CB 1.060 40.056 39.000 -0.007 0.000 1.237 45 F HN 0.629 nan 8.300 nan 0.000 0.439 46 H N 2.520 121.652 119.070 0.104 0.000 2.961 46 H HA 0.617 5.173 4.556 0.000 0.000 0.371 46 H C -1.269 174.084 175.328 0.042 0.000 1.190 46 H CA -1.390 54.657 56.048 -0.001 0.000 1.138 46 H CB 2.036 31.754 29.762 -0.073 0.000 1.816 46 H HN 0.161 nan 8.280 nan 0.000 0.551 47 V N 3.017 123.000 119.914 0.116 0.000 2.348 47 V HA 0.094 4.214 4.120 0.000 0.000 0.270 47 V C 0.260 176.469 176.094 0.191 0.000 1.037 47 V CA -0.370 61.990 62.300 0.101 0.000 0.872 47 V CB -0.048 31.778 31.823 0.004 0.000 1.002 47 V HN 0.723 nan 8.190 nan 0.000 0.464 48 H N 2.734 121.862 119.070 0.096 0.000 2.508 48 H HA 0.214 4.770 4.556 0.000 0.000 0.358 48 H C 0.905 176.196 175.328 -0.062 0.000 1.212 48 H CA -0.351 55.756 56.048 0.099 0.000 1.356 48 H CB 1.966 31.798 29.762 0.116 0.000 1.525 48 H HN 0.681 nan 8.280 nan 0.000 0.578 49 E N 1.378 121.512 120.200 -0.111 0.000 2.072 49 E HA -0.097 4.253 4.350 0.000 0.000 0.191 49 E C -0.402 175.830 176.600 -0.613 0.000 0.985 49 E CA 0.970 57.102 56.400 -0.447 0.000 0.801 49 E CB 0.278 29.496 29.700 -0.804 0.000 0.750 49 E HN 0.233 nan 8.360 nan 0.000 0.452 50 F N -0.881 119.084 119.950 0.024 0.000 2.450 50 F HA 0.433 4.960 4.527 0.000 0.000 0.332 50 F C 0.883 176.669 175.800 -0.022 0.000 1.093 50 F CA -0.807 57.186 58.000 -0.013 0.000 1.003 50 F CB 1.831 40.833 39.000 0.004 0.000 1.151 50 F HN -0.196 nan 8.300 nan 0.000 0.474 51 G N 1.317 110.204 108.800 0.144 0.000 4.464 51 G HA2 0.159 4.119 3.960 0.000 0.000 0.297 51 G HA3 0.159 4.119 3.960 0.000 0.000 0.297 51 G C -1.077 173.863 174.900 0.065 0.000 1.342 51 G CA -0.212 44.922 45.100 0.057 0.000 1.335 51 G HN 0.501 nan 8.290 nan 0.000 0.609 52 D N 0.502 120.961 120.400 0.099 0.000 2.381 52 D HA 0.167 4.807 4.640 0.000 0.000 0.235 52 D C -0.174 176.147 176.300 0.035 0.000 1.068 52 D CA -0.462 53.568 54.000 0.050 0.000 0.832 52 D CB 0.934 41.753 40.800 0.031 0.000 1.101 52 D HN 0.133 nan 8.370 nan 0.000 0.515 53 N N 2.289 120.996 118.700 0.012 0.000 2.389 53 N HA -0.008 4.732 4.740 0.000 0.000 0.260 53 N C 1.133 176.640 175.510 -0.005 0.000 1.191 53 N CA 0.070 53.122 53.050 0.003 0.000 0.885 53 N CB 0.758 39.244 38.487 -0.002 0.000 1.162 53 N HN 0.480 nan 8.380 nan 0.000 0.512 54 T N -2.980 111.569 114.554 -0.008 0.000 2.951 54 T HA 0.048 4.398 4.350 0.000 0.000 0.268 54 T C 1.366 176.059 174.700 -0.011 0.000 1.073 54 T CA 0.511 62.603 62.100 -0.013 0.000 1.134 54 T CB 0.138 68.995 68.868 -0.020 0.000 0.884 54 T HN 0.099 nan 8.240 nan 0.000 0.479 55 A N 0.587 123.401 122.820 -0.009 0.000 2.708 55 A HA 0.739 5.059 4.320 0.000 0.000 0.293 55 A C 1.423 179.004 177.584 -0.006 0.000 1.303 55 A CA 0.148 52.181 52.037 -0.007 0.000 0.949 55 A CB -1.063 17.934 19.000 -0.005 0.000 1.121 55 A HN 1.082 nan 8.150 nan 0.000 0.542 56 G N -0.664 108.131 108.800 -0.009 0.000 2.556 56 G HA2 -0.372 3.588 3.960 0.000 0.000 0.283 56 G HA3 -0.372 3.588 3.960 0.000 0.000 0.283 56 G C 1.088 175.978 174.900 -0.018 0.000 1.177 56 G CA 0.233 45.325 45.100 -0.014 0.000 0.978 56 G HN 0.767 nan 8.290 nan 0.000 0.554 57 c N 1.005 119.586 118.600 -0.031 0.000 2.481 57 c HA 0.211 4.781 4.570 0.000 0.000 0.275 57 c C 3.083 177.153 174.090 -0.033 0.000 1.419 57 c CA 1.741 58.038 56.329 -0.054 0.000 1.773 57 c CB -1.452 41.001 42.510 -0.095 0.000 1.862 57 c HN 0.819 nan 8.230 nan 0.000 0.530 58 T N 1.501 116.050 114.554 -0.008 0.000 2.833 58 T HA -0.133 4.217 4.350 0.000 0.000 0.269 58 T C 1.791 176.515 174.700 0.039 0.000 1.054 58 T CA 1.881 63.990 62.100 0.016 0.000 1.135 58 T CB -0.317 68.559 68.868 0.013 0.000 0.869 58 T HN 0.742 nan 8.240 nan 0.000 0.466 59 S N 1.265 116.986 115.700 0.034 0.000 2.603 59 S HA 0.383 4.853 4.470 0.000 0.000 0.220 59 S C 2.147 176.823 174.600 0.127 0.000 0.967 59 S CA 0.268 58.497 58.200 0.049 0.000 0.920 59 S CB -0.236 62.971 63.200 0.011 0.000 0.773 59 S HN 0.501 nan 8.310 nan 0.000 0.529 60 A N 1.610 124.513 122.820 0.138 0.000 2.172 60 A HA 0.482 4.802 4.320 0.000 0.000 0.216 60 A C 1.578 179.383 177.584 0.367 0.000 1.154 60 A CA 0.659 52.825 52.037 0.216 0.000 0.701 60 A CB -1.283 17.774 19.000 0.094 0.000 0.789 60 A HN 1.289 nan 8.150 nan 0.000 0.465 61 G N -0.766 108.246 108.800 0.353 0.000 2.698 61 G HA2 -0.177 3.784 3.960 0.000 0.000 0.233 61 G HA3 -0.177 3.784 3.960 0.000 0.000 0.233 61 G C -2.297 172.749 174.900 0.242 0.000 1.352 61 G CA -0.235 45.088 45.100 0.371 0.000 0.879 61 G HN 0.491 nan 8.290 nan 0.000 0.567 62 P HA 0.209 nan 4.420 nan 0.000 0.277 62 P C -0.015 177.140 177.300 -0.240 0.000 1.276 62 P CA -0.225 62.814 63.100 -0.102 0.000 0.788 62 P CB 0.286 31.914 31.700 -0.121 0.000 1.114 63 H N -1.097 117.709 119.070 -0.440 0.000 2.897 63 H HA 0.035 4.591 4.556 0.000 0.000 0.347 63 H C 0.137 175.247 175.328 -0.363 0.000 1.068 63 H CA -0.582 55.147 56.048 -0.532 0.000 1.426 63 H CB -0.106 29.346 29.762 -0.517 0.000 1.410 63 H HN 0.283 nan 8.280 nan 0.000 0.597 64 F N 3.440 123.246 119.950 -0.240 0.000 2.541 64 F HA 0.026 4.553 4.527 0.000 0.000 0.378 64 F C 0.075 175.722 175.800 -0.257 0.000 1.068 64 F CA -0.602 57.245 58.000 -0.255 0.000 1.199 64 F CB 0.007 38.880 39.000 -0.211 0.000 1.091 64 F HN 0.494 nan 8.300 nan 0.000 0.555 65 N N 8.140 126.501 118.700 -0.566 0.000 2.711 65 N HA 0.309 5.049 4.740 0.000 0.000 0.263 65 N C -2.044 173.156 175.510 -0.516 0.000 1.667 65 N CA -1.615 51.107 53.050 -0.548 0.000 0.785 65 N CB 0.593 38.811 38.487 -0.448 0.000 1.231 65 N HN 0.294 nan 8.380 nan 0.000 0.503 66 P HA -0.097 nan 4.420 nan 0.000 0.218 66 P C 0.608 177.802 177.300 -0.176 0.000 1.149 66 P CA 0.972 63.841 63.100 -0.385 0.000 0.817 66 P CB 0.410 31.879 31.700 -0.385 0.000 0.785 67 L N -0.849 120.284 121.223 -0.151 0.000 2.685 67 L HA 0.213 4.553 4.340 0.000 0.000 0.233 67 L C 0.442 177.286 176.870 -0.042 0.000 1.173 67 L CA -0.218 54.590 54.840 -0.053 0.000 0.961 67 L CB -0.861 41.192 42.059 -0.010 0.000 1.217 67 L HN -0.181 nan 8.230 nan 0.000 0.478 68 S N 0.539 116.207 115.700 -0.054 0.000 3.486 68 S HA -0.200 4.270 4.470 0.000 0.000 0.371 68 S C 0.747 175.357 174.600 0.017 0.000 1.001 68 S CA 0.795 58.987 58.200 -0.014 0.000 1.164 68 S CB -1.186 62.008 63.200 -0.012 0.000 0.911 68 S HN 0.559 nan 8.310 nan 0.000 0.472 69 R N 1.191 121.713 120.500 0.036 0.000 2.524 69 R HA 0.557 4.897 4.340 0.000 0.000 0.236 69 R C 0.665 176.986 176.300 0.036 0.000 1.240 69 R CA -0.892 55.216 56.100 0.013 0.000 1.111 69 R CB 0.590 30.875 30.300 -0.025 0.000 1.436 69 R HN 0.502 nan 8.270 nan 0.000 0.573 70 K N -0.321 120.032 120.400 -0.079 0.000 2.211 70 K HA 0.231 4.551 4.320 0.000 0.000 0.237 70 K C -0.581 175.717 176.600 -0.503 0.000 1.002 70 K CA -0.777 55.422 56.287 -0.147 0.000 0.885 70 K CB 1.005 33.468 32.500 -0.061 0.000 1.136 70 K HN 0.423 nan 8.250 nan 0.000 0.448 71 H N -0.962 117.661 119.070 -0.746 0.000 3.038 71 H HA 0.263 4.820 4.556 0.000 0.000 0.338 71 H C -0.048 175.064 175.328 -0.360 0.000 1.041 71 H CA 1.934 57.526 56.048 -0.759 0.000 1.394 71 H CB 0.526 30.114 29.762 -0.291 0.000 1.357 71 H HN 0.820 nan 8.280 nan 0.000 0.600 72 G N 1.661 109.941 108.800 -0.866 0.000 2.749 72 G HA2 0.525 4.485 3.960 0.000 0.000 0.300 72 G HA3 0.525 4.485 3.960 0.000 0.000 0.300 72 G C -0.393 174.207 174.900 -0.500 0.000 1.352 72 G CA -0.447 44.358 45.100 -0.492 0.000 0.789 72 G HN 0.886 nan 8.290 nan 0.000 0.509 73 G N -1.159 107.502 108.800 -0.231 0.000 2.531 73 G HA2 0.568 4.528 3.960 0.000 0.000 0.313 73 G HA3 0.568 4.528 3.960 0.000 0.000 0.313 73 G C -1.445 173.408 174.900 -0.078 0.000 1.238 73 G CA -1.006 44.023 45.100 -0.117 0.000 0.994 73 G HN 0.332 nan 8.290 nan 0.000 0.493 74 P HA -0.025 nan 4.420 nan 0.000 0.218 74 P C 1.215 178.514 177.300 -0.002 0.000 1.149 74 P CA 1.084 64.189 63.100 0.007 0.000 0.817 74 P CB 0.286 32.016 31.700 0.050 0.000 0.785 75 K N -0.561 119.835 120.400 -0.006 0.000 2.410 75 K HA 0.174 4.494 4.320 0.000 0.000 0.200 75 K C -0.064 176.523 176.600 -0.020 0.000 1.023 75 K CA 0.150 56.434 56.287 -0.005 0.000 1.149 75 K CB -0.204 32.298 32.500 0.004 0.000 0.859 75 K HN 0.230 nan 8.250 nan 0.000 0.514 76 D N 0.525 120.900 120.400 -0.042 0.000 2.388 76 D HA 0.075 4.715 4.640 0.000 0.000 0.254 76 D C 1.190 177.461 176.300 -0.048 0.000 1.111 76 D CA -0.328 53.642 54.000 -0.051 0.000 0.993 76 D CB 1.178 41.929 40.800 -0.081 0.000 1.118 76 D HN -0.162 nan 8.370 nan 0.000 0.502 77 E N -0.074 120.100 120.200 -0.044 0.000 2.033 77 E HA -0.102 4.249 4.350 0.000 0.000 0.189 77 E C 0.029 176.599 176.600 -0.051 0.000 0.979 77 E CA 0.818 57.197 56.400 -0.036 0.000 0.802 77 E CB 0.195 29.878 29.700 -0.029 0.000 0.763 77 E HN 0.246 nan 8.360 nan 0.000 0.449 78 E N 0.687 120.846 120.200 -0.069 0.000 1.936 78 E HA 0.173 4.523 4.350 0.000 0.000 0.267 78 E C -0.962 175.548 176.600 -0.151 0.000 1.076 78 E CA -0.274 56.071 56.400 -0.092 0.000 0.870 78 E CB 0.033 29.685 29.700 -0.080 0.000 1.093 78 E HN 0.110 nan 8.360 nan 0.000 0.411 79 R N 1.371 121.775 120.500 -0.160 0.000 2.831 79 R HA 0.567 4.907 4.340 0.000 0.000 0.266 79 R C -0.965 175.232 176.300 -0.172 0.000 1.051 79 R CA -0.820 55.141 56.100 -0.233 0.000 0.943 79 R CB 0.797 30.998 30.300 -0.164 0.000 1.228 79 R HN 0.305 nan 8.270 nan 0.000 0.467 80 H N -0.870 118.090 119.070 -0.184 0.000 2.525 80 H HA 0.301 4.858 4.556 0.000 0.000 0.340 80 H C 0.579 175.771 175.328 -0.227 0.000 1.168 80 H CA -1.098 54.837 56.048 -0.188 0.000 1.247 80 H CB 2.106 31.787 29.762 -0.136 0.000 1.568 80 H HN 0.244 nan 8.280 nan 0.000 0.536 81 V N 1.571 121.356 119.914 -0.214 0.000 2.490 81 V HA -0.158 3.962 4.120 0.000 0.000 0.250 81 V C 2.189 178.226 176.094 -0.095 0.000 1.061 81 V CA 2.284 64.416 62.300 -0.279 0.000 1.064 81 V CB -0.620 30.801 31.823 -0.671 0.000 0.670 81 V HN 1.059 nan 8.190 nan 0.000 0.461 82 G N -0.726 108.045 108.800 -0.049 0.000 2.848 82 G HA2 -0.064 3.896 3.960 0.000 0.000 0.208 82 G HA3 -0.064 3.896 3.960 0.000 0.000 0.208 82 G C 0.180 175.055 174.900 -0.042 0.000 1.152 82 G CA -0.106 44.998 45.100 0.006 0.000 0.789 82 G HN 0.425 nan 8.290 nan 0.000 0.531 83 D N 0.787 121.153 120.400 -0.058 0.000 2.402 83 D HA 0.188 4.828 4.640 0.000 0.000 0.235 83 D C 1.019 177.346 176.300 0.046 0.000 1.226 83 D CA -0.013 53.959 54.000 -0.046 0.000 0.918 83 D CB 1.263 41.947 40.800 -0.195 0.000 1.043 83 D HN 0.107 nan 8.370 nan 0.000 0.506 84 L N 1.511 122.813 121.223 0.132 0.000 2.700 84 L HA 0.225 4.565 4.340 0.000 0.000 0.234 84 L C 1.484 178.487 176.870 0.222 0.000 1.156 84 L CA -0.163 54.766 54.840 0.148 0.000 0.946 84 L CB -0.177 41.945 42.059 0.103 0.000 1.216 84 L HN 0.560 nan 8.230 nan 0.000 0.493 85 G N 0.704 109.639 108.800 0.224 0.000 2.496 85 G HA2 -0.240 3.720 3.960 0.000 0.000 0.243 85 G HA3 -0.240 3.720 3.960 0.000 0.000 0.243 85 G C -0.429 174.598 174.900 0.210 0.000 1.176 85 G CA -0.547 44.669 45.100 0.193 0.000 0.940 85 G HN 0.244 nan 8.290 nan 0.000 0.573 86 N N 0.055 118.846 118.700 0.152 0.000 2.225 86 N HA 0.621 5.361 4.740 0.000 0.000 0.298 86 N C 0.104 175.638 175.510 0.039 0.000 1.076 86 N CA 0.240 53.352 53.050 0.103 0.000 0.792 86 N CB 2.228 40.751 38.487 0.060 0.000 1.498 86 N HN 1.142 nan 8.380 nan 0.000 0.474 87 V N -0.951 118.946 119.914 -0.027 0.000 2.966 87 V HA 0.736 4.856 4.120 0.000 0.000 0.317 87 V C 0.285 176.371 176.094 -0.015 0.000 1.070 87 V CA -0.498 61.738 62.300 -0.106 0.000 1.008 87 V CB 1.511 33.148 31.823 -0.310 0.000 1.070 87 V HN 0.575 nan 8.190 nan 0.000 0.457 88 T N 1.774 116.318 114.554 -0.016 0.000 2.792 88 T HA 0.753 5.103 4.350 0.000 0.000 0.280 88 T C -0.120 174.595 174.700 0.025 0.000 0.990 88 T CA -0.034 62.073 62.100 0.012 0.000 0.960 88 T CB 1.398 70.264 68.868 -0.003 0.000 0.939 88 T HN 1.255 nan 8.240 nan 0.000 0.439 89 A N 3.381 126.244 122.820 0.072 0.000 2.274 89 A HA 0.638 4.959 4.320 0.000 0.000 0.309 89 A C 0.323 177.929 177.584 0.036 0.000 1.226 89 A CA -0.866 51.210 52.037 0.065 0.000 0.853 89 A CB 0.252 19.341 19.000 0.147 0.000 1.146 89 A HN 0.875 nan 8.150 nan 0.000 0.518 90 D N 1.967 122.376 120.400 0.016 0.000 2.440 90 D HA 0.164 4.804 4.640 0.000 0.000 0.269 90 D C 0.830 177.137 176.300 0.013 0.000 1.249 90 D CA -0.262 53.744 54.000 0.010 0.000 1.055 90 D CB 0.301 41.102 40.800 0.003 0.000 1.104 90 D HN 0.349 nan 8.370 nan 0.000 0.561 91 K N -1.051 119.354 120.400 0.008 0.000 2.365 91 K HA -0.014 4.306 4.320 0.000 0.000 0.199 91 K C 0.723 177.327 176.600 0.007 0.000 1.045 91 K CA 1.132 57.425 56.287 0.009 0.000 0.962 91 K CB -0.212 32.291 32.500 0.006 0.000 0.759 91 K HN 0.246 nan 8.250 nan 0.000 0.469 92 D N 0.675 121.077 120.400 0.003 0.000 2.355 92 D HA 0.058 4.698 4.640 0.000 0.000 0.218 92 D C 0.727 177.025 176.300 -0.003 0.000 1.004 92 D CA 1.012 55.011 54.000 -0.001 0.000 0.880 92 D CB 0.262 41.060 40.800 -0.004 0.000 0.911 92 D HN 0.476 nan 8.370 nan 0.000 0.528 93 G N 0.990 109.790 108.800 0.000 0.000 2.160 93 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 93 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 93 G C 0.169 175.054 174.900 -0.025 0.000 1.022 93 G CA 0.049 45.146 45.100 -0.005 0.000 0.741 93 G HN 0.259 nan 8.290 nan 0.000 0.508 94 V N 0.410 120.312 119.914 -0.021 0.000 2.394 94 V HA 0.768 4.888 4.120 0.000 0.000 0.282 94 V C 0.626 176.699 176.094 -0.034 0.000 1.031 94 V CA -0.147 62.134 62.300 -0.032 0.000 0.881 94 V CB 1.608 33.417 31.823 -0.023 0.000 0.982 94 V HN 1.159 nan 8.190 nan 0.000 0.451 95 A N 3.698 126.484 122.820 -0.058 0.000 2.271 95 A HA 0.652 4.972 4.320 0.000 0.000 0.317 95 A C -0.524 177.012 177.584 -0.080 0.000 1.245 95 A CA -0.555 51.442 52.037 -0.067 0.000 0.857 95 A CB 0.397 19.338 19.000 -0.098 0.000 1.175 95 A HN 0.845 nan 8.150 nan 0.000 0.512 96 D N 0.912 121.280 120.400 -0.054 0.000 2.210 96 D HA 0.492 5.132 4.640 0.000 0.000 0.249 96 D C -0.507 175.765 176.300 -0.047 0.000 1.078 96 D CA 0.331 54.309 54.000 -0.036 0.000 0.875 96 D CB 1.631 42.427 40.800 -0.005 0.000 1.175 96 D HN 0.249 nan 8.370 nan 0.000 0.440 97 V N 1.845 121.740 119.914 -0.032 0.000 2.540 97 V HA 0.551 4.671 4.120 0.000 0.000 0.302 97 V C -0.348 175.793 176.094 0.079 0.000 1.035 97 V CA -0.613 61.668 62.300 -0.031 0.000 0.873 97 V CB 1.906 33.666 31.823 -0.106 0.000 0.992 97 V HN 0.494 nan 8.190 nan 0.000 0.428 98 S N 5.237 120.985 115.700 0.080 0.000 2.707 98 S HA 0.746 5.217 4.470 0.000 0.000 0.303 98 S C -0.750 173.915 174.600 0.108 0.000 1.132 98 S CA -0.325 57.943 58.200 0.114 0.000 1.046 98 S CB 0.851 64.087 63.200 0.059 0.000 1.004 98 S HN 0.559 nan 8.310 nan 0.000 0.483 99 I N 2.217 122.875 120.570 0.146 0.000 2.722 99 I HA 0.475 4.645 4.170 0.000 0.000 0.295 99 I C -0.635 175.572 176.117 0.150 0.000 1.161 99 I CA -0.514 60.873 61.300 0.145 0.000 1.032 99 I CB 2.294 40.411 38.000 0.195 0.000 1.244 99 I HN 0.450 nan 8.210 nan 0.000 0.421 100 E N 4.183 124.456 120.200 0.122 0.000 2.248 100 E HA 0.454 4.804 4.350 0.000 0.000 0.267 100 E C -2.061 174.606 176.600 0.111 0.000 0.877 100 E CA -0.435 56.034 56.400 0.115 0.000 0.759 100 E CB 2.756 32.502 29.700 0.076 0.000 1.182 100 E HN 0.621 nan 8.360 nan 0.000 0.418 101 D N 0.877 121.349 120.400 0.121 0.000 2.756 101 D HA 0.333 4.974 4.640 0.000 0.000 0.226 101 D C -0.755 175.603 176.300 0.096 0.000 1.186 101 D CA -0.384 53.680 54.000 0.106 0.000 0.845 101 D CB 2.025 42.900 40.800 0.125 0.000 1.610 101 D HN 0.172 nan 8.370 nan 0.000 0.465 102 S N 0.810 116.558 115.700 0.080 0.000 2.650 102 S HA 0.166 4.636 4.470 0.000 0.000 0.240 102 S C 0.789 175.445 174.600 0.093 0.000 1.007 102 S CA -0.256 57.990 58.200 0.077 0.000 0.984 102 S CB 0.771 64.005 63.200 0.057 0.000 0.910 102 S HN 0.362 nan 8.310 nan 0.000 0.509 103 V N 1.502 121.478 119.914 0.103 0.000 3.090 103 V HA 0.317 4.437 4.120 0.000 0.000 0.237 103 V C 0.852 177.043 176.094 0.161 0.000 1.209 103 V CA 0.019 62.404 62.300 0.141 0.000 1.209 103 V CB -0.027 31.835 31.823 0.064 0.000 0.971 103 V HN 0.534 nan 8.190 nan 0.000 0.477 104 I N -1.002 119.622 120.570 0.090 0.000 3.138 104 I HA 0.545 4.715 4.170 0.000 0.000 0.288 104 I C 0.216 176.403 176.117 0.117 0.000 1.148 104 I CA 0.467 61.815 61.300 0.080 0.000 1.315 104 I CB 0.898 38.928 38.000 0.049 0.000 1.426 104 I HN 0.153 nan 8.210 nan 0.000 0.615 105 S N 1.657 117.412 115.700 0.091 0.000 2.656 105 S HA 0.557 5.027 4.470 0.000 0.000 0.273 105 S C -0.164 174.435 174.600 -0.002 0.000 1.168 105 S CA -0.902 57.343 58.200 0.074 0.000 0.817 105 S CB 1.484 64.756 63.200 0.120 0.000 1.146 105 S HN 0.699 nan 8.310 nan 0.000 0.475 106 L N 1.839 123.062 121.223 -0.000 0.000 2.808 106 L HA 0.381 4.721 4.340 0.000 0.000 0.246 106 L C -0.026 176.835 176.870 -0.015 0.000 1.153 106 L CA -0.102 54.716 54.840 -0.038 0.000 0.956 106 L CB 0.369 42.417 42.059 -0.018 0.000 1.270 106 L HN 0.617 nan 8.230 nan 0.000 0.528 107 S N -1.212 114.495 115.700 0.012 0.000 2.564 107 S HA 0.846 5.316 4.470 0.000 0.000 0.274 107 S C -0.010 174.610 174.600 0.033 0.000 1.124 107 S CA -0.227 57.982 58.200 0.015 0.000 0.869 107 S CB 2.554 65.764 63.200 0.015 0.000 1.105 107 S HN 0.312 nan 8.310 nan 0.000 0.472 108 G N 1.787 110.605 108.800 0.030 0.000 2.693 108 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 108 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 108 G C 0.144 175.096 174.900 0.086 0.000 1.354 108 G CA 0.631 45.756 45.100 0.041 0.000 0.873 108 G HN 1.110 nan 8.290 nan 0.000 0.562 109 D N -1.222 119.240 120.400 0.104 0.000 2.190 109 D HA -0.123 4.518 4.640 0.000 0.000 0.200 109 D C 1.729 178.267 176.300 0.397 0.000 0.992 109 D CA 2.218 56.336 54.000 0.196 0.000 0.854 109 D CB -0.207 40.684 40.800 0.150 0.000 0.936 109 D HN 0.614 nan 8.370 nan 0.000 0.462 110 H N -0.767 118.395 119.070 0.153 0.000 2.533 110 H HA 0.157 4.713 4.556 0.000 0.000 0.271 110 H C 0.275 175.734 175.328 0.218 0.000 1.000 110 H CA -0.370 55.819 56.048 0.235 0.000 1.149 110 H CB 0.261 30.086 29.762 0.105 0.000 1.375 110 H HN 0.003 nan 8.280 nan 0.000 0.582 111 S N 1.626 117.425 115.700 0.164 0.000 2.525 111 S HA 0.003 4.473 4.470 0.000 0.000 0.285 111 S C 1.480 175.964 174.600 -0.192 0.000 1.283 111 S CA -0.574 57.617 58.200 -0.014 0.000 1.072 111 S CB -0.016 63.158 63.200 -0.044 0.000 0.867 111 S HN 0.503 nan 8.310 nan 0.000 0.492 112 I N 3.724 124.159 120.570 -0.226 0.000 3.793 112 I HA 0.327 4.497 4.170 0.000 0.000 0.315 112 I C 0.018 175.924 176.117 -0.352 0.000 1.275 112 I CA -0.361 60.722 61.300 -0.361 0.000 1.214 112 I CB -0.108 37.677 38.000 -0.359 0.000 1.018 112 I HN 0.419 nan 8.210 nan 0.000 0.439 113 I N 3.591 124.001 120.570 -0.268 0.000 2.556 113 I HA 0.146 4.316 4.170 0.000 0.000 0.284 113 I C 1.469 177.475 176.117 -0.184 0.000 1.114 113 I CA 1.184 62.360 61.300 -0.206 0.000 1.418 113 I CB 0.300 38.218 38.000 -0.136 0.000 1.394 113 I HN 0.581 nan 8.210 nan 0.000 0.552 114 G N 6.057 114.768 108.800 -0.148 0.000 2.176 114 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 114 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 114 G C 0.541 175.367 174.900 -0.123 0.000 0.979 114 G CA -0.247 44.786 45.100 -0.111 0.000 0.641 114 G HN 0.596 nan 8.290 nan 0.000 0.530 115 R N -0.433 119.955 120.500 -0.186 0.000 2.719 115 R HA 0.671 5.011 4.340 0.000 0.000 0.233 115 R C -0.467 175.771 176.300 -0.103 0.000 1.257 115 R CA -0.293 55.698 56.100 -0.182 0.000 1.109 115 R CB 0.625 30.716 30.300 -0.349 0.000 1.447 115 R HN 0.109 nan 8.270 nan 0.000 0.537 116 T N 1.788 116.313 114.554 -0.048 0.000 2.771 116 T HA 0.265 4.615 4.350 0.000 0.000 0.281 116 T C -0.812 173.893 174.700 0.009 0.000 0.982 116 T CA -0.558 61.537 62.100 -0.008 0.000 0.978 116 T CB 0.890 69.768 68.868 0.017 0.000 0.930 116 T HN 0.123 nan 8.240 nan 0.000 0.447 117 L N 5.627 126.846 121.223 -0.006 0.000 2.305 117 L HA 0.640 4.980 4.340 0.000 0.000 0.281 117 L C -0.840 176.015 176.870 -0.025 0.000 1.085 117 L CA -0.081 54.746 54.840 -0.021 0.000 0.813 117 L CB 0.824 42.891 42.059 0.013 0.000 1.157 117 L HN 0.403 nan 8.230 nan 0.000 0.436 118 V N 5.739 125.633 119.914 -0.032 0.000 2.588 118 V HA 0.468 4.588 4.120 0.000 0.000 0.304 118 V C -0.626 175.452 176.094 -0.026 0.000 1.042 118 V CA -0.783 61.439 62.300 -0.129 0.000 0.877 118 V CB 2.024 33.605 31.823 -0.403 0.000 0.996 118 V HN 0.561 nan 8.190 nan 0.000 0.425 119 V N 5.158 125.067 119.914 -0.008 0.000 2.435 119 V HA 0.562 4.682 4.120 0.000 0.000 0.290 119 V C -0.327 175.719 176.094 -0.080 0.000 1.030 119 V CA -0.225 62.129 62.300 0.089 0.000 0.881 119 V CB 1.287 33.148 31.823 0.063 0.000 0.983 119 V HN 0.886 nan 8.190 nan 0.000 0.445 120 H N 3.670 122.811 119.070 0.118 0.000 2.496 120 H HA 0.291 4.847 4.556 0.000 0.000 0.342 120 H C 0.654 176.101 175.328 0.198 0.000 1.170 120 H CA 0.211 56.341 56.048 0.137 0.000 1.274 120 H CB 2.053 31.913 29.762 0.162 0.000 1.538 120 H HN 0.873 nan 8.280 nan 0.000 0.542 121 E N 1.831 122.223 120.200 0.320 0.000 2.007 121 E HA -0.109 4.241 4.350 0.000 0.000 0.194 121 E C -0.225 176.569 176.600 0.325 0.000 0.999 121 E CA 1.202 57.766 56.400 0.272 0.000 0.811 121 E CB 0.322 30.129 29.700 0.178 0.000 0.762 121 E HN 0.447 nan 8.360 nan 0.000 0.450 122 K N -0.386 120.137 120.400 0.205 0.000 2.267 122 K HA 0.558 4.878 4.320 0.000 0.000 0.236 122 K C -0.617 176.011 176.600 0.045 0.000 1.030 122 K CA -0.541 55.791 56.287 0.075 0.000 0.930 122 K CB 1.396 33.928 32.500 0.054 0.000 1.182 122 K HN 0.139 nan 8.250 nan 0.000 0.474 123 A N 0.781 123.588 122.820 -0.022 0.000 2.304 123 A HA 0.128 4.449 4.320 0.000 0.000 0.271 123 A C -0.649 176.966 177.584 0.052 0.000 1.091 123 A CA -0.254 51.779 52.037 -0.006 0.000 0.812 123 A CB 0.378 19.355 19.000 -0.038 0.000 1.056 123 A HN 0.674 nan 8.150 nan 0.000 0.489 124 D N 0.472 120.932 120.400 0.100 0.000 2.249 124 D HA 0.223 4.863 4.640 0.000 0.000 0.246 124 D C -0.000 176.375 176.300 0.125 0.000 1.114 124 D CA -0.288 53.812 54.000 0.167 0.000 0.854 124 D CB 1.110 42.099 40.800 0.315 0.000 1.132 124 D HN 0.503 nan 8.370 nan 0.000 0.461 125 D N 3.769 124.232 120.400 0.106 0.000 2.346 125 D HA -0.048 4.592 4.640 0.000 0.000 0.248 125 D C 1.016 177.372 176.300 0.094 0.000 1.173 125 D CA -0.170 53.877 54.000 0.078 0.000 0.878 125 D CB -0.642 40.189 40.800 0.052 0.000 0.919 125 D HN 0.517 nan 8.370 nan 0.000 0.513 126 L N -1.202 120.102 121.223 0.134 0.000 3.991 126 L HA -0.322 4.018 4.340 0.000 0.000 0.437 126 L C 1.665 178.560 176.870 0.042 0.000 1.138 126 L CA 0.436 55.321 54.840 0.074 0.000 0.964 126 L CB -2.121 39.952 42.059 0.023 0.000 1.867 126 L HN 0.525 nan 8.230 nan 0.000 1.028 127 G N -1.272 107.628 108.800 0.167 0.000 2.267 127 G HA2 -0.336 3.625 3.960 0.000 0.000 0.257 127 G HA3 -0.336 3.625 3.960 0.000 0.000 0.257 127 G C 0.768 175.695 174.900 0.045 0.000 0.998 127 G CA 0.540 45.722 45.100 0.137 0.000 0.620 127 G HN 0.351 nan 8.290 nan 0.000 0.529 128 K N 1.314 121.730 120.400 0.027 0.000 2.504 128 K HA 0.278 4.598 4.320 0.000 0.000 0.199 128 K C 2.040 178.650 176.600 0.018 0.000 1.028 128 K CA 0.670 56.963 56.287 0.011 0.000 1.164 128 K CB 0.123 32.625 32.500 0.003 0.000 0.877 128 K HN 0.445 nan 8.250 nan 0.000 0.508 129 G N 1.006 109.823 108.800 0.028 0.000 2.650 129 G HA2 0.052 4.012 3.960 0.000 0.000 0.214 129 G HA3 0.052 4.012 3.960 0.000 0.000 0.214 129 G C 0.717 175.625 174.900 0.014 0.000 1.136 129 G CA 0.253 45.366 45.100 0.022 0.000 0.789 129 G HN 0.379 nan 8.290 nan 0.000 0.536 130 G N 0.648 109.455 108.800 0.012 0.000 2.502 130 G HA2 0.065 4.026 3.960 0.000 0.000 0.273 130 G HA3 0.065 4.026 3.960 0.000 0.000 0.273 130 G C -0.300 174.603 174.900 0.005 0.000 1.021 130 G CA 0.311 45.415 45.100 0.007 0.000 1.333 130 G HN 1.554 nan 8.290 nan 0.000 0.508 131 N N -1.475 117.228 118.700 0.004 0.000 4.310 131 N HA 0.027 4.767 4.740 0.000 0.000 0.212 131 N C 0.366 175.876 175.510 -0.000 0.000 1.277 131 N CA -0.121 52.930 53.050 0.001 0.000 0.854 131 N CB 0.236 38.723 38.487 0.000 0.000 1.480 131 N HN 0.200 nan 8.380 nan 0.000 0.489 132 E N -0.153 120.046 120.200 -0.002 0.000 2.130 132 E HA -0.259 4.091 4.350 0.000 0.000 0.196 132 E C 0.781 177.375 176.600 -0.010 0.000 0.998 132 E CA 1.797 58.195 56.400 -0.003 0.000 0.806 132 E CB 0.167 29.865 29.700 -0.003 0.000 0.738 132 E HN 0.566 nan 8.360 nan 0.000 0.459 133 E N 0.191 120.382 120.200 -0.015 0.000 2.106 133 E HA -0.129 4.222 4.350 0.000 0.000 0.192 133 E C 1.914 178.487 176.600 -0.045 0.000 0.984 133 E CA 1.180 57.561 56.400 -0.031 0.000 0.806 133 E CB -0.344 29.340 29.700 -0.027 0.000 0.750 133 E HN 0.102 nan 8.360 nan 0.000 0.458 134 S N -0.714 114.974 115.700 -0.020 0.000 2.353 134 S HA -0.177 4.293 4.470 0.000 0.000 0.222 134 S C 1.974 176.583 174.600 0.016 0.000 1.035 134 S CA 2.313 60.511 58.200 -0.004 0.000 1.025 134 S CB -0.868 62.343 63.200 0.018 0.000 0.902 134 S HN 0.564 nan 8.310 nan 0.000 0.440 135 T N -1.091 113.475 114.554 0.019 0.000 3.077 135 T HA 0.106 4.456 4.350 0.000 0.000 0.269 135 T C 1.419 176.148 174.700 0.048 0.000 1.146 135 T CA 0.875 62.996 62.100 0.035 0.000 1.091 135 T CB -0.202 68.673 68.868 0.012 0.000 0.892 135 T HN 0.476 nan 8.240 nan 0.000 0.533 136 K N 0.647 121.042 120.400 -0.007 0.000 2.286 136 K HA 0.108 4.428 4.320 0.000 0.000 0.203 136 K C 2.384 178.877 176.600 -0.178 0.000 1.078 136 K CA 1.155 57.438 56.287 -0.007 0.000 0.957 136 K CB 0.420 32.891 32.500 -0.049 0.000 1.018 136 K HN 0.477 nan 8.250 nan 0.000 0.484 137 T N -3.745 110.585 114.554 -0.373 0.000 2.958 137 T HA 0.211 4.561 4.350 0.000 0.000 0.256 137 T C 1.252 175.534 174.700 -0.697 0.000 0.983 137 T CA 0.410 62.190 62.100 -0.534 0.000 0.924 137 T CB 0.991 69.688 68.868 -0.285 0.000 1.136 137 T HN 0.266 nan 8.240 nan 0.000 0.506 138 G N 2.787 111.282 108.800 -0.507 0.000 2.160 138 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 138 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 138 G C 0.298 175.172 174.900 -0.044 0.000 1.022 138 G CA 0.037 45.060 45.100 -0.128 0.000 0.741 138 G HN 0.596 nan 8.290 nan 0.000 0.508 139 N N -2.271 116.384 118.700 -0.076 0.000 2.708 139 N HA -0.274 4.466 4.740 0.000 0.000 0.249 139 N C 1.423 176.923 175.510 -0.017 0.000 1.097 139 N CA 1.537 54.567 53.050 -0.033 0.000 0.710 139 N CB -1.310 37.172 38.487 -0.007 0.000 1.032 139 N HN 1.585 nan 8.380 nan 0.000 0.551 140 A N -0.276 122.512 122.820 -0.052 0.000 2.235 140 A HA 0.429 4.749 4.320 0.000 0.000 0.208 140 A C 1.590 179.183 177.584 0.015 0.000 1.172 140 A CA 1.536 53.540 52.037 -0.056 0.000 0.786 140 A CB -0.214 18.657 19.000 -0.215 0.000 0.804 140 A HN 1.160 nan 8.150 nan 0.000 0.479 141 G N -0.666 108.159 108.800 0.042 0.000 2.562 141 G HA2 -0.183 3.777 3.960 0.000 0.000 0.250 141 G HA3 -0.183 3.777 3.960 0.000 0.000 0.250 141 G C 0.187 175.228 174.900 0.235 0.000 1.269 141 G CA -0.213 44.957 45.100 0.116 0.000 0.919 141 G HN 0.988 nan 8.290 nan 0.000 0.574 142 S N 0.183 116.001 115.700 0.197 0.000 2.576 142 S HA 0.389 4.859 4.470 0.000 0.000 0.272 142 S C 0.831 175.556 174.600 0.209 0.000 1.352 142 S CA 0.027 58.333 58.200 0.175 0.000 1.021 142 S CB 0.672 63.931 63.200 0.099 0.000 0.887 142 S HN 0.667 nan 8.310 nan 0.000 0.542 143 R N 1.609 122.151 120.500 0.069 0.000 2.220 143 R HA 0.223 4.563 4.340 0.000 0.000 0.340 143 R C 0.687 176.941 176.300 -0.076 0.000 1.076 143 R CA -0.165 55.860 56.100 -0.126 0.000 0.920 143 R CB 0.048 30.255 30.300 -0.155 0.000 1.062 143 R HN 0.593 nan 8.270 nan 0.000 0.469 144 L N 1.565 122.741 121.223 -0.078 0.000 2.162 144 L HA 0.170 4.510 4.340 0.000 0.000 0.205 144 L C 0.761 177.593 176.870 -0.063 0.000 1.086 144 L CA 0.566 55.376 54.840 -0.050 0.000 0.778 144 L CB 0.075 42.105 42.059 -0.049 0.000 0.928 144 L HN 0.621 nan 8.230 nan 0.000 0.446 145 A N -1.114 121.656 122.820 -0.083 0.000 2.605 145 A HA 0.595 4.916 4.320 0.000 0.000 0.294 145 A C -1.179 176.364 177.584 -0.069 0.000 1.062 145 A CA -0.626 51.373 52.037 -0.064 0.000 0.682 145 A CB 1.118 20.088 19.000 -0.049 0.000 1.278 145 A HN 0.219 nan 8.150 nan 0.000 0.410 146 c N -0.748 117.821 118.600 -0.051 0.000 3.321 146 c HA 1.052 5.622 4.570 0.000 0.000 0.329 146 c C 0.114 174.192 174.090 -0.021 0.000 1.394 146 c CA -0.148 56.153 56.329 -0.047 0.000 1.291 146 c CB 1.245 43.704 42.510 -0.085 0.000 1.606 146 c HN 2.316 nan 8.230 nan 0.000 0.463 147 G N -0.059 108.736 108.800 -0.008 0.000 2.718 147 G HA2 0.636 4.596 3.960 0.000 0.000 0.295 147 G HA3 0.636 4.596 3.960 0.000 0.000 0.295 147 G C -1.537 173.362 174.900 -0.001 0.000 1.421 147 G CA -0.535 44.565 45.100 0.000 0.000 0.902 147 G HN 1.143 nan 8.290 nan 0.000 0.501 148 V N 1.636 121.547 119.914 -0.006 0.000 2.583 148 V HA 0.283 4.403 4.120 0.000 0.000 0.287 148 V C 0.517 176.599 176.094 -0.019 0.000 1.051 148 V CA -0.352 61.937 62.300 -0.018 0.000 1.010 148 V CB 1.321 33.135 31.823 -0.016 0.000 0.988 148 V HN 0.553 nan 8.190 nan 0.000 0.478 149 I N 4.398 124.938 120.570 -0.050 0.000 2.379 149 I HA 0.404 4.574 4.170 0.000 0.000 0.290 149 I C 0.980 177.058 176.117 -0.064 0.000 1.063 149 I CA 0.585 61.849 61.300 -0.060 0.000 1.351 149 I CB 0.574 38.455 38.000 -0.199 0.000 1.410 149 I HN 0.749 nan 8.210 nan 0.000 0.505 150 G N 6.518 115.305 108.800 -0.023 0.000 2.489 150 G HA2 0.659 4.620 3.960 0.000 0.000 0.327 150 G HA3 0.659 4.620 3.960 0.000 0.000 0.327 150 G C -0.389 174.504 174.900 -0.012 0.000 1.189 150 G CA -0.837 44.249 45.100 -0.023 0.000 0.962 150 G HN 0.464 nan 8.290 nan 0.000 0.486 151 I N 1.064 121.626 120.570 -0.014 0.000 2.618 151 I HA 0.329 4.500 4.170 0.000 0.000 0.284 151 I C 0.855 176.978 176.117 0.011 0.000 1.146 151 I CA 0.300 61.598 61.300 -0.002 0.000 1.425 151 I CB 0.974 38.969 38.000 -0.007 0.000 1.383 151 I HN 0.508 nan 8.210 nan 0.000 0.562 152 A N 6.381 129.215 122.820 0.023 0.000 2.430 152 A HA 0.548 4.868 4.320 0.000 0.000 0.300 152 A C -0.588 177.015 177.584 0.032 0.000 1.124 152 A CA -0.598 51.454 52.037 0.025 0.000 0.766 152 A CB 1.656 20.671 19.000 0.025 0.000 1.328 152 A HN 0.701 nan 8.150 nan 0.000 0.424 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481