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_H 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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 T N 0.164 114.750 114.554 0.053 0.000 2.971 2 T HA 0.319 4.669 4.350 0.000 0.000 0.252 2 T C 0.279 175.041 174.700 0.103 0.000 1.022 2 T CA 0.936 63.080 62.100 0.072 0.000 0.980 2 T CB -0.132 68.775 68.868 0.064 0.000 1.044 2 T HN 0.500 nan 8.240 nan 0.000 0.501 3 K N 0.502 120.959 120.400 0.095 0.000 2.527 3 K HA 0.778 5.099 4.320 0.000 0.000 0.260 3 K C -1.502 175.153 176.600 0.092 0.000 0.937 3 K CA -0.698 55.659 56.287 0.117 0.000 0.826 3 K CB 2.733 35.301 32.500 0.113 0.000 1.359 3 K HN 0.109 nan 8.250 nan 0.000 0.434 4 A N 1.161 124.053 122.820 0.120 0.000 2.594 4 A HA 0.832 5.152 4.320 0.000 0.000 0.291 4 A C -1.751 175.917 177.584 0.139 0.000 1.105 4 A CA -0.698 51.411 52.037 0.120 0.000 0.694 4 A CB 2.004 21.069 19.000 0.108 0.000 1.291 4 A HN 0.381 nan 8.150 nan 0.000 0.410 5 V N -0.655 119.324 119.914 0.109 0.000 3.078 5 V HA 0.903 5.023 4.120 0.000 0.000 0.311 5 V C -0.783 175.362 176.094 0.085 0.000 1.138 5 V CA 0.118 62.439 62.300 0.035 0.000 1.007 5 V CB 2.096 33.901 31.823 -0.032 0.000 1.045 5 V HN 2.140 nan 8.190 nan 0.000 0.432 6 A N 3.972 126.813 122.820 0.035 0.000 2.381 6 A HA 0.786 5.106 4.320 0.000 0.000 0.299 6 A C -1.400 176.174 177.584 -0.016 0.000 1.049 6 A CA -0.449 51.614 52.037 0.043 0.000 0.715 6 A CB 1.856 20.925 19.000 0.115 0.000 1.222 6 A HN 0.961 nan 8.150 nan 0.000 0.428 7 V N 3.772 123.676 119.914 -0.016 0.000 2.333 7 V HA 0.264 4.384 4.120 0.000 0.000 0.274 7 V C -0.509 175.571 176.094 -0.023 0.000 1.028 7 V CA -0.297 61.988 62.300 -0.025 0.000 0.851 7 V CB 0.761 32.571 31.823 -0.022 0.000 1.000 7 V HN 0.730 nan 8.190 nan 0.000 0.456 8 L N 6.266 127.474 121.223 -0.024 0.000 2.313 8 L HA 0.505 4.846 4.340 0.000 0.000 0.282 8 L C 0.138 176.990 176.870 -0.030 0.000 1.092 8 L CA 0.576 55.401 54.840 -0.026 0.000 0.831 8 L CB 0.810 42.859 42.059 -0.015 0.000 1.159 8 L HN 0.526 nan 8.230 nan 0.000 0.442 9 K N 1.001 121.380 120.400 -0.033 0.000 2.480 9 K HA 0.920 5.241 4.320 0.000 0.000 0.258 9 K C -0.339 176.239 176.600 -0.037 0.000 0.990 9 K CA -0.429 55.840 56.287 -0.031 0.000 0.857 9 K CB 2.296 34.781 32.500 -0.026 0.000 1.384 9 K HN 0.603 nan 8.250 nan 0.000 0.446 10 G N -0.235 108.545 108.800 -0.033 0.000 2.682 10 G HA2 0.192 4.152 3.960 0.000 0.000 0.303 10 G HA3 0.192 4.152 3.960 0.000 0.000 0.303 10 G C -0.923 173.962 174.900 -0.025 0.000 1.341 10 G CA -0.545 44.535 45.100 -0.034 0.000 0.784 10 G HN 0.479 nan 8.290 nan 0.000 0.497 11 D N -0.337 120.050 120.400 -0.022 0.000 2.340 11 D HA 0.226 4.867 4.640 0.000 0.000 0.220 11 D C 1.315 177.607 176.300 -0.013 0.000 1.039 11 D CA 0.945 54.936 54.000 -0.015 0.000 0.866 11 D CB 0.771 41.564 40.800 -0.012 0.000 0.913 11 D HN 0.492 nan 8.370 nan 0.000 0.523 12 G N 0.746 109.537 108.800 -0.016 0.000 3.119 12 G HA2 0.322 4.282 3.960 0.000 0.000 0.206 12 G HA3 0.322 4.282 3.960 0.000 0.000 0.206 12 G C -1.827 173.062 174.900 -0.018 0.000 1.313 12 G CA -0.618 44.474 45.100 -0.013 0.000 1.010 12 G HN -0.138 nan 8.290 nan 0.000 0.578 13 P HA 0.098 nan 4.420 nan 0.000 0.249 13 P C 0.206 177.488 177.300 -0.030 0.000 1.229 13 P CA 0.291 63.379 63.100 -0.021 0.000 0.788 13 P CB 0.335 32.025 31.700 -0.016 0.000 1.072 14 V N 1.432 121.323 119.914 -0.038 0.000 2.394 14 V HA 0.440 4.560 4.120 0.000 0.000 0.282 14 V C -0.810 175.259 176.094 -0.042 0.000 1.031 14 V CA -0.358 61.912 62.300 -0.050 0.000 0.881 14 V CB 1.068 32.845 31.823 -0.077 0.000 0.982 14 V HN 0.220 nan 8.190 nan 0.000 0.451 15 Q N 5.099 124.876 119.800 -0.039 0.000 2.435 15 Q HA 0.910 5.250 4.340 0.000 0.000 0.282 15 Q C -0.615 175.367 176.000 -0.030 0.000 1.020 15 Q CA -0.622 55.162 55.803 -0.032 0.000 0.820 15 Q CB 2.307 31.029 28.738 -0.027 0.000 1.436 15 Q HN 1.102 nan 8.270 nan 0.000 0.395 16 G N 0.703 109.486 108.800 -0.027 0.000 2.495 16 G HA2 0.602 4.562 3.960 0.000 0.000 0.294 16 G HA3 0.602 4.562 3.960 0.000 0.000 0.294 16 G C -1.763 173.115 174.900 -0.037 0.000 1.397 16 G CA -0.868 44.214 45.100 -0.029 0.000 0.790 16 G HN 0.566 nan 8.290 nan 0.000 0.486 17 I N 0.866 121.403 120.570 -0.056 0.000 2.478 17 I HA 0.410 4.580 4.170 0.000 0.000 0.287 17 I C -0.985 175.043 176.117 -0.147 0.000 1.042 17 I CA -0.765 60.484 61.300 -0.085 0.000 1.067 17 I CB 1.939 39.891 38.000 -0.080 0.000 1.233 17 I HN 0.140 nan 8.210 nan 0.000 0.431 18 I N 5.610 126.063 120.570 -0.195 0.000 2.530 18 I HA 0.444 4.614 4.170 0.000 0.000 0.297 18 I C -0.309 175.458 176.117 -0.584 0.000 1.011 18 I CA -0.648 60.441 61.300 -0.352 0.000 1.107 18 I CB 1.863 39.738 38.000 -0.209 0.000 1.285 18 I HN 0.563 nan 8.210 nan 0.000 0.436 19 N N 4.960 123.099 118.700 -0.935 0.000 2.292 19 N HA 0.616 5.356 4.740 0.000 0.000 0.303 19 N C -1.501 173.343 175.510 -1.109 0.000 1.140 19 N CA -0.343 52.093 53.050 -1.022 0.000 0.788 19 N CB 2.679 40.238 38.487 -1.548 0.000 1.361 19 N HN 0.223 nan 8.380 nan 0.000 0.489 20 F N 0.287 120.013 119.950 -0.373 0.000 2.556 20 F HA 0.350 4.877 4.527 0.000 0.000 0.314 20 F C 0.210 176.044 175.800 0.056 0.000 1.106 20 F CA -0.711 57.231 58.000 -0.097 0.000 0.911 20 F CB 2.236 41.220 39.000 -0.027 0.000 1.190 20 F HN 0.309 nan 8.300 nan 0.000 0.448 21 E N 2.400 122.860 120.200 0.433 0.000 2.260 21 E HA 0.266 4.616 4.350 0.000 0.000 0.266 21 E C -1.648 175.105 176.600 0.256 0.000 0.887 21 E CA -0.681 55.935 56.400 0.361 0.000 0.777 21 E CB 1.738 31.720 29.700 0.470 0.000 1.205 21 E HN 0.709 nan 8.360 nan 0.000 0.414 22 Q N 4.573 124.478 119.800 0.174 0.000 2.381 22 Q HA 0.222 4.562 4.340 0.000 0.000 0.263 22 Q C 0.283 176.340 176.000 0.096 0.000 1.030 22 Q CA -0.662 55.216 55.803 0.126 0.000 0.772 22 Q CB 0.869 29.666 28.738 0.098 0.000 1.232 22 Q HN 0.407 nan 8.270 nan 0.000 0.476 23 K N 1.842 122.291 120.400 0.082 0.000 2.148 23 K HA -0.090 4.230 4.320 0.000 0.000 0.204 23 K C 0.115 176.743 176.600 0.046 0.000 1.050 23 K CA 1.174 57.496 56.287 0.059 0.000 0.942 23 K CB 0.175 32.700 32.500 0.043 0.000 0.724 23 K HN 0.755 nan 8.250 nan 0.000 0.446 24 E N -1.356 118.871 120.200 0.044 0.000 2.390 24 E HA 0.242 4.593 4.350 0.000 0.000 0.277 24 E C 0.197 176.815 176.600 0.031 0.000 0.939 24 E CA -0.312 56.108 56.400 0.032 0.000 0.769 24 E CB 1.437 31.152 29.700 0.025 0.000 1.251 24 E HN -0.144 nan 8.360 nan 0.000 0.450 25 S N 2.206 117.920 115.700 0.023 0.000 2.399 25 S HA -0.332 4.139 4.470 0.000 0.000 0.235 25 S C 1.249 175.855 174.600 0.010 0.000 1.063 25 S CA 2.115 60.324 58.200 0.016 0.000 1.070 25 S CB -0.754 62.450 63.200 0.008 0.000 0.904 25 S HN 0.785 nan 8.310 nan 0.000 0.456 26 N N 1.919 120.625 118.700 0.010 0.000 2.205 26 N HA 0.223 4.963 4.740 0.000 0.000 0.201 26 N C 0.492 176.012 175.510 0.017 0.000 1.128 26 N CA 0.399 53.451 53.050 0.004 0.000 0.867 26 N CB -0.233 38.253 38.487 -0.002 0.000 0.996 26 N HN 0.439 nan 8.380 nan 0.000 0.503 27 G N 1.235 110.052 108.800 0.029 0.000 2.535 27 G HA2 0.473 4.433 3.960 0.000 0.000 0.303 27 G HA3 0.473 4.433 3.960 0.000 0.000 0.303 27 G C -2.643 172.290 174.900 0.055 0.000 1.237 27 G CA -1.233 43.890 45.100 0.038 0.000 0.986 27 G HN 0.068 nan 8.290 nan 0.000 0.494 28 P HA 0.235 nan 4.420 nan 0.000 0.274 28 P C -0.470 176.898 177.300 0.112 0.000 1.237 28 P CA -0.133 63.018 63.100 0.085 0.000 0.793 28 P CB 1.648 33.394 31.700 0.077 0.000 0.977 29 V N 1.884 121.886 119.914 0.146 0.000 2.384 29 V HA 0.343 4.463 4.120 0.000 0.000 0.287 29 V C -0.087 176.164 176.094 0.261 0.000 1.020 29 V CA -0.861 61.561 62.300 0.204 0.000 0.850 29 V CB 0.802 32.743 31.823 0.197 0.000 0.987 29 V HN 0.369 nan 8.190 nan 0.000 0.436 30 K N 4.330 124.908 120.400 0.296 0.000 2.322 30 K HA 0.510 4.830 4.320 0.000 0.000 0.283 30 K C -0.733 176.148 176.600 0.469 0.000 1.042 30 K CA -0.131 56.360 56.287 0.340 0.000 0.958 30 K CB 1.634 34.322 32.500 0.313 0.000 0.984 30 K HN 0.792 nan 8.250 nan 0.000 0.473 31 V N 4.913 125.052 119.914 0.375 0.000 2.483 31 V HA 0.699 4.819 4.120 0.000 0.000 0.297 31 V C -1.795 174.434 176.094 0.224 0.000 1.027 31 V CA -0.496 61.890 62.300 0.143 0.000 0.855 31 V CB 0.586 32.452 31.823 0.073 0.000 0.995 31 V HN 0.895 nan 8.190 nan 0.000 0.424 32 W N 4.558 125.778 121.300 -0.132 0.000 3.083 32 W HA 1.033 5.693 4.660 0.000 0.000 0.333 32 W C -0.222 176.228 176.519 -0.115 0.000 1.217 32 W CA -0.330 56.956 57.345 -0.099 0.000 1.170 32 W CB 1.247 30.670 29.460 -0.062 0.000 1.437 32 W HN 1.183 nan 8.180 nan 0.000 0.557 33 G N 0.648 109.431 108.800 -0.027 0.000 2.368 33 G HA2 0.512 4.472 3.960 0.000 0.000 0.269 33 G HA3 0.512 4.472 3.960 0.000 0.000 0.269 33 G C -1.166 173.706 174.900 -0.047 0.000 1.291 33 G CA -0.266 44.761 45.100 -0.122 0.000 0.903 33 G HN 1.560 nan 8.290 nan 0.000 0.483 34 S N -1.348 114.317 115.700 -0.059 0.000 2.556 34 S HA 0.827 5.297 4.470 0.000 0.000 0.271 34 S C -1.230 173.342 174.600 -0.047 0.000 1.135 34 S CA -0.755 57.416 58.200 -0.048 0.000 0.858 34 S CB 2.001 65.186 63.200 -0.026 0.000 1.114 34 S HN 0.999 nan 8.310 nan 0.000 0.468 35 I N 1.271 121.810 120.570 -0.052 0.000 2.545 35 I HA 0.517 4.687 4.170 0.000 0.000 0.292 35 I C -0.553 175.532 176.117 -0.053 0.000 1.040 35 I CA -0.656 60.616 61.300 -0.047 0.000 1.068 35 I CB 2.369 40.340 38.000 -0.048 0.000 1.251 35 I HN 0.660 nan 8.210 nan 0.000 0.424 36 K N 2.808 123.179 120.400 -0.048 0.000 2.295 36 K HA 0.765 5.085 4.320 0.000 0.000 0.239 36 K C 0.375 176.944 176.600 -0.053 0.000 0.991 36 K CA -0.738 55.523 56.287 -0.043 0.000 0.845 36 K CB 1.703 34.185 32.500 -0.030 0.000 1.197 36 K HN 0.831 nan 8.250 nan 0.000 0.441 37 G N 0.503 109.276 108.800 -0.045 0.000 2.149 37 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 37 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 37 G C -0.641 174.221 174.900 -0.063 0.000 1.018 37 G CA -0.388 44.687 45.100 -0.043 0.000 0.728 37 G HN 0.196 nan 8.290 nan 0.000 0.508 38 L N 1.407 122.582 121.223 -0.080 0.000 2.360 38 L HA 0.760 5.100 4.340 0.000 0.000 0.271 38 L C 1.459 178.328 176.870 -0.001 0.000 1.057 38 L CA -0.047 54.711 54.840 -0.136 0.000 0.803 38 L CB 1.337 43.265 42.059 -0.218 0.000 1.207 38 L HN 0.418 nan 8.230 nan 0.000 0.445 39 T N -1.312 113.308 114.554 0.109 0.000 2.849 39 T HA 0.318 4.668 4.350 0.000 0.000 0.284 39 T C 0.215 175.045 174.700 0.217 0.000 1.004 39 T CA -0.817 61.375 62.100 0.154 0.000 1.021 39 T CB 0.593 69.559 68.868 0.164 0.000 1.013 39 T HN 0.496 nan 8.240 nan 0.000 0.527 40 E N 0.320 120.589 120.200 0.116 0.000 2.392 40 E HA 0.449 4.799 4.350 0.000 0.000 0.264 40 E C 0.801 177.439 176.600 0.063 0.000 1.024 40 E CA 0.861 57.312 56.400 0.084 0.000 0.903 40 E CB 0.249 29.974 29.700 0.041 0.000 0.963 40 E HN 1.060 nan 8.360 nan 0.000 0.432 41 G N 1.497 110.327 108.800 0.049 0.000 2.447 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 41 G C -1.330 173.544 174.900 -0.044 0.000 1.261 41 G CA -0.955 44.136 45.100 -0.016 0.000 1.000 41 G HN 0.339 nan 8.290 nan 0.000 0.515 42 L N 1.833 122.985 121.223 -0.119 0.000 2.397 42 L HA 0.589 4.929 4.340 0.000 0.000 0.271 42 L C 0.555 177.248 176.870 -0.295 0.000 1.148 42 L CA -0.107 54.667 54.840 -0.111 0.000 0.825 42 L CB 0.680 42.703 42.059 -0.061 0.000 1.117 42 L HN 0.629 nan 8.230 nan 0.000 0.456 43 H N 1.066 120.158 119.070 0.037 0.000 2.856 43 H HA 0.332 4.888 4.556 0.000 0.000 0.355 43 H C 0.046 175.428 175.328 0.091 0.000 1.079 43 H CA -0.667 55.424 56.048 0.072 0.000 1.240 43 H CB 1.972 31.771 29.762 0.062 0.000 1.701 43 H HN 0.725 nan 8.280 nan 0.000 0.527 44 G N 1.724 110.651 108.800 0.212 0.000 2.414 44 G HA2 0.179 4.139 3.960 0.000 0.000 0.236 44 G HA3 0.179 4.139 3.960 0.000 0.000 0.236 44 G C -0.942 173.992 174.900 0.057 0.000 1.293 44 G CA 0.149 45.308 45.100 0.098 0.000 0.869 44 G HN 0.351 nan 8.290 nan 0.000 0.556 45 F N 2.262 121.981 119.950 -0.384 0.000 2.539 45 F HA 0.565 5.093 4.527 0.000 0.000 0.328 45 F C -0.278 175.381 175.800 -0.236 0.000 1.148 45 F CA -0.825 57.055 58.000 -0.201 0.000 0.940 45 F CB 1.389 40.369 39.000 -0.035 0.000 1.194 45 F HN 0.660 nan 8.300 nan 0.000 0.438 46 H N 2.494 121.603 119.070 0.065 0.000 3.017 46 H HA 0.677 5.233 4.556 0.000 0.000 0.346 46 H C -1.511 173.860 175.328 0.072 0.000 1.286 46 H CA -1.353 54.724 56.048 0.048 0.000 1.120 46 H CB 2.027 31.807 29.762 0.031 0.000 1.860 46 H HN 0.247 nan 8.280 nan 0.000 0.542 47 V N 2.201 122.244 119.914 0.216 0.000 2.370 47 V HA 0.194 4.314 4.120 0.000 0.000 0.283 47 V C -0.148 176.095 176.094 0.249 0.000 1.023 47 V CA -0.547 61.846 62.300 0.155 0.000 0.857 47 V CB 0.718 32.581 31.823 0.067 0.000 0.985 47 V HN 0.702 nan 8.190 nan 0.000 0.443 48 H N 2.537 121.653 119.070 0.076 0.000 2.502 48 H HA 0.263 4.819 4.556 0.000 0.000 0.338 48 H C 0.754 175.995 175.328 -0.145 0.000 1.155 48 H CA -0.469 55.610 56.048 0.052 0.000 1.237 48 H CB 2.469 32.276 29.762 0.075 0.000 1.534 48 H HN 0.737 nan 8.280 nan 0.000 0.523 49 E N 1.967 122.028 120.200 -0.231 0.000 2.160 49 E HA -0.119 4.232 4.350 0.000 0.000 0.195 49 E C -0.530 175.596 176.600 -0.790 0.000 0.991 49 E CA 1.109 57.152 56.400 -0.595 0.000 0.810 49 E CB 0.294 29.488 29.700 -0.844 0.000 0.742 49 E HN 0.243 nan 8.360 nan 0.000 0.466 50 F N -1.039 118.901 119.950 -0.016 0.000 2.508 50 F HA 0.437 4.964 4.527 0.000 0.000 0.325 50 F C 0.790 176.564 175.800 -0.043 0.000 1.090 50 F CA -0.973 57.003 58.000 -0.041 0.000 0.945 50 F CB 1.869 40.859 39.000 -0.016 0.000 1.156 50 F HN -0.211 nan 8.300 nan 0.000 0.463 51 G N 1.230 110.090 108.800 0.101 0.000 3.636 51 G HA2 0.154 4.114 3.960 0.000 0.000 0.260 51 G HA3 0.154 4.114 3.960 0.000 0.000 0.260 51 G C -0.929 174.008 174.900 0.062 0.000 1.014 51 G CA -0.181 44.943 45.100 0.040 0.000 1.797 51 G HN 0.487 nan 8.290 nan 0.000 0.637 52 D N 0.405 120.868 120.400 0.104 0.000 2.441 52 D HA 0.144 4.784 4.640 0.000 0.000 0.231 52 D C 0.329 176.653 176.300 0.041 0.000 1.073 52 D CA -0.438 53.601 54.000 0.064 0.000 0.850 52 D CB 0.597 41.439 40.800 0.071 0.000 1.062 52 D HN 0.227 nan 8.370 nan 0.000 0.524 53 N N 1.781 120.491 118.700 0.015 0.000 2.214 53 N HA -0.048 4.692 4.740 0.000 0.000 0.214 53 N C 1.270 176.778 175.510 -0.002 0.000 1.132 53 N CA 0.091 53.143 53.050 0.004 0.000 0.856 53 N CB 0.650 39.134 38.487 -0.004 0.000 1.020 53 N HN 0.454 nan 8.380 nan 0.000 0.509 54 T N -2.200 112.352 114.554 -0.003 0.000 2.897 54 T HA -0.086 4.265 4.350 0.000 0.000 0.271 54 T C 1.085 175.781 174.700 -0.007 0.000 1.084 54 T CA 0.939 63.034 62.100 -0.009 0.000 1.123 54 T CB 0.002 68.861 68.868 -0.015 0.000 0.865 54 T HN 0.110 nan 8.240 nan 0.000 0.496 55 A N 0.216 123.034 122.820 -0.004 0.000 2.959 55 A HA 0.736 5.056 4.320 0.000 0.000 0.280 55 A C 1.122 178.704 177.584 -0.004 0.000 0.953 55 A CA 0.011 52.046 52.037 -0.003 0.000 1.047 55 A CB -0.498 18.502 19.000 -0.000 0.000 1.147 55 A HN 1.162 nan 8.150 nan 0.000 0.489 56 G N -0.507 108.288 108.800 -0.009 0.000 2.564 56 G HA2 -0.347 3.613 3.960 0.000 0.000 0.273 56 G HA3 -0.347 3.613 3.960 0.000 0.000 0.273 56 G C 1.091 175.979 174.900 -0.021 0.000 1.242 56 G CA 0.124 45.214 45.100 -0.017 0.000 0.951 56 G HN 0.948 nan 8.290 nan 0.000 0.564 57 c N 0.571 119.148 118.600 -0.038 0.000 2.437 57 c HA 0.089 4.659 4.570 0.000 0.000 0.283 57 c C 3.111 177.179 174.090 -0.037 0.000 1.424 57 c CA 1.805 58.096 56.329 -0.063 0.000 1.782 57 c CB -1.749 40.696 42.510 -0.108 0.000 1.833 57 c HN 0.833 nan 8.230 nan 0.000 0.532 58 T N 1.617 116.167 114.554 -0.006 0.000 2.746 58 T HA -0.141 4.209 4.350 0.000 0.000 0.267 58 T C 1.840 176.574 174.700 0.056 0.000 1.039 58 T CA 1.947 64.061 62.100 0.023 0.000 1.142 58 T CB -0.381 68.499 68.868 0.019 0.000 0.866 58 T HN 0.752 nan 8.240 nan 0.000 0.444 59 S N 1.614 117.345 115.700 0.052 0.000 2.603 59 S HA 0.278 4.748 4.470 0.000 0.000 0.229 59 S C 2.188 176.896 174.600 0.181 0.000 0.972 59 S CA 0.396 58.647 58.200 0.084 0.000 0.935 59 S CB -0.404 62.819 63.200 0.039 0.000 0.769 59 S HN 0.522 nan 8.310 nan 0.000 0.536 60 A N 1.696 124.607 122.820 0.152 0.000 2.015 60 A HA 0.459 4.779 4.320 0.000 0.000 0.219 60 A C 1.625 179.362 177.584 0.255 0.000 1.163 60 A CA 0.828 52.970 52.037 0.175 0.000 0.646 60 A CB -1.248 17.779 19.000 0.045 0.000 0.806 60 A HN 1.349 nan 8.150 nan 0.000 0.448 61 G N -1.075 107.897 108.800 0.286 0.000 2.693 61 G HA2 -0.142 3.819 3.960 0.000 0.000 0.226 61 G HA3 -0.142 3.819 3.960 0.000 0.000 0.226 61 G C -2.447 172.544 174.900 0.152 0.000 1.354 61 G CA -0.245 45.012 45.100 0.262 0.000 0.873 61 G HN 0.544 nan 8.290 nan 0.000 0.562 62 P HA 0.219 nan 4.420 nan 0.000 0.275 62 P C -0.066 176.995 177.300 -0.398 0.000 1.270 62 P CA -0.121 62.845 63.100 -0.223 0.000 0.791 62 P CB 0.218 31.806 31.700 -0.187 0.000 1.089 63 H N -0.966 117.782 119.070 -0.537 0.000 2.848 63 H HA 0.049 4.605 4.556 0.000 0.000 0.341 63 H C 0.161 175.274 175.328 -0.358 0.000 1.060 63 H CA -0.644 55.088 56.048 -0.526 0.000 1.444 63 H CB -0.167 29.361 29.762 -0.391 0.000 1.446 63 H HN 0.276 nan 8.280 nan 0.000 0.583 64 F N 3.701 123.517 119.950 -0.225 0.000 2.539 64 F HA -0.070 4.457 4.527 0.000 0.000 0.393 64 F C 0.202 175.866 175.800 -0.225 0.000 1.032 64 F CA -0.291 57.571 58.000 -0.231 0.000 1.120 64 F CB -0.302 38.594 39.000 -0.174 0.000 1.014 64 F HN 0.499 nan 8.300 nan 0.000 0.546 65 N N 8.079 126.526 118.700 -0.422 0.000 2.733 65 N HA 0.339 5.079 4.740 0.000 0.000 0.271 65 N C -2.054 173.225 175.510 -0.385 0.000 1.720 65 N CA -1.931 50.855 53.050 -0.440 0.000 0.803 65 N CB 0.537 38.782 38.487 -0.404 0.000 1.208 65 N HN 0.178 nan 8.380 nan 0.000 0.498 66 P HA -0.119 nan 4.420 nan 0.000 0.216 66 P C 0.702 177.908 177.300 -0.158 0.000 1.154 66 P CA 1.270 64.191 63.100 -0.299 0.000 0.865 66 P CB 0.360 31.853 31.700 -0.345 0.000 0.789 67 L N -1.871 119.249 121.223 -0.172 0.000 2.628 67 L HA 0.199 4.540 4.340 0.000 0.000 0.229 67 L C 0.341 177.178 176.870 -0.055 0.000 1.137 67 L CA 0.006 54.797 54.840 -0.082 0.000 0.909 67 L CB -0.655 41.360 42.059 -0.073 0.000 1.137 67 L HN -0.169 nan 8.230 nan 0.000 0.470 68 S N 0.213 115.877 115.700 -0.059 0.000 3.614 68 S HA -0.180 4.290 4.470 0.000 0.000 0.360 68 S C 0.490 175.097 174.600 0.012 0.000 1.023 68 S CA 0.579 58.767 58.200 -0.019 0.000 1.114 68 S CB -1.590 61.601 63.200 -0.015 0.000 0.907 68 S HN 0.481 nan 8.310 nan 0.000 0.470 69 R N 0.281 120.801 120.500 0.033 0.000 2.549 69 R HA 0.635 4.975 4.340 0.000 0.000 0.259 69 R C 0.341 176.683 176.300 0.069 0.000 1.095 69 R CA -0.811 55.302 56.100 0.022 0.000 1.148 69 R CB 0.433 30.720 30.300 -0.022 0.000 1.181 69 R HN 0.029 nan 8.270 nan 0.000 0.571 70 K N 0.132 120.518 120.400 -0.024 0.000 2.148 70 K HA 0.194 4.514 4.320 0.000 0.000 0.239 70 K C -0.365 176.019 176.600 -0.360 0.000 1.018 70 K CA -0.587 55.666 56.287 -0.057 0.000 0.923 70 K CB 0.235 32.715 32.500 -0.034 0.000 1.117 70 K HN 0.431 nan 8.250 nan 0.000 0.477 71 H N -0.960 117.788 119.070 -0.537 0.000 2.764 71 H HA 0.471 5.027 4.556 0.000 0.000 0.341 71 H C 0.047 175.170 175.328 -0.341 0.000 1.072 71 H CA 0.952 56.576 56.048 -0.707 0.000 1.444 71 H CB 0.375 29.928 29.762 -0.348 0.000 1.458 71 H HN 0.588 nan 8.280 nan 0.000 0.572 72 G N 1.946 110.274 108.800 -0.785 0.000 2.721 72 G HA2 0.475 4.436 3.960 0.000 0.000 0.296 72 G HA3 0.475 4.436 3.960 0.000 0.000 0.296 72 G C -0.310 174.356 174.900 -0.392 0.000 1.383 72 G CA -0.557 44.292 45.100 -0.418 0.000 0.788 72 G HN 0.886 nan 8.290 nan 0.000 0.500 73 G N -0.573 108.114 108.800 -0.187 0.000 2.636 73 G HA2 0.470 4.430 3.960 0.000 0.000 0.246 73 G HA3 0.470 4.430 3.960 0.000 0.000 0.246 73 G C -0.759 174.086 174.900 -0.092 0.000 1.216 73 G CA -0.597 44.441 45.100 -0.103 0.000 0.854 73 G HN 0.360 nan 8.290 nan 0.000 0.572 74 P HA -0.059 nan 4.420 nan 0.000 0.222 74 P C 1.080 178.373 177.300 -0.011 0.000 1.147 74 P CA 1.172 64.267 63.100 -0.009 0.000 0.790 74 P CB 0.303 32.028 31.700 0.042 0.000 0.780 75 K N -0.834 119.557 120.400 -0.015 0.000 2.426 75 K HA 0.061 4.382 4.320 0.000 0.000 0.193 75 K C 0.542 177.127 176.600 -0.026 0.000 1.028 75 K CA 0.064 56.344 56.287 -0.011 0.000 1.047 75 K CB 0.047 32.544 32.500 -0.005 0.000 0.821 75 K HN 0.211 nan 8.250 nan 0.000 0.513 76 D N 1.158 121.529 120.400 -0.048 0.000 2.329 76 D HA -0.031 4.610 4.640 0.000 0.000 0.246 76 D C 0.843 177.110 176.300 -0.054 0.000 1.111 76 D CA 0.132 54.099 54.000 -0.056 0.000 0.941 76 D CB 1.428 42.178 40.800 -0.083 0.000 1.169 76 D HN 0.020 nan 8.370 nan 0.000 0.441 77 E N 0.672 120.845 120.200 -0.045 0.000 2.112 77 E HA -0.148 4.203 4.350 0.000 0.000 0.190 77 E C -0.062 176.504 176.600 -0.057 0.000 0.979 77 E CA 0.532 56.908 56.400 -0.039 0.000 0.814 77 E CB 0.337 30.021 29.700 -0.027 0.000 0.762 77 E HN 0.293 nan 8.360 nan 0.000 0.460 78 E N 1.155 121.314 120.200 -0.069 0.000 1.936 78 E HA 0.106 4.456 4.350 0.000 0.000 0.267 78 E C -0.867 175.647 176.600 -0.143 0.000 1.076 78 E CA -0.231 56.117 56.400 -0.086 0.000 0.870 78 E CB 0.018 29.675 29.700 -0.071 0.000 1.093 78 E HN 0.137 nan 8.360 nan 0.000 0.411 79 R N 1.292 121.698 120.500 -0.157 0.000 2.795 79 R HA 0.551 4.891 4.340 0.000 0.000 0.268 79 R C -0.889 175.303 176.300 -0.181 0.000 1.041 79 R CA -0.863 55.089 56.100 -0.247 0.000 0.927 79 R CB 0.651 30.824 30.300 -0.211 0.000 1.235 79 R HN 0.292 nan 8.270 nan 0.000 0.463 80 H N -0.820 118.139 119.070 -0.184 0.000 2.483 80 H HA 0.253 4.809 4.556 0.000 0.000 0.338 80 H C 0.662 175.842 175.328 -0.246 0.000 1.152 80 H CA -0.987 54.942 56.048 -0.198 0.000 1.264 80 H CB 1.896 31.577 29.762 -0.136 0.000 1.510 80 H HN 0.236 nan 8.280 nan 0.000 0.530 81 V N 2.008 121.771 119.914 -0.251 0.000 2.392 81 V HA -0.194 3.927 4.120 0.000 0.000 0.249 81 V C 2.267 178.297 176.094 -0.106 0.000 1.059 81 V CA 2.324 64.439 62.300 -0.309 0.000 1.051 81 V CB -0.688 30.714 31.823 -0.701 0.000 0.658 81 V HN 1.082 nan 8.190 nan 0.000 0.455 82 G N -0.483 108.287 108.800 -0.050 0.000 2.882 82 G HA2 -0.083 3.877 3.960 0.000 0.000 0.206 82 G HA3 -0.083 3.877 3.960 0.000 0.000 0.206 82 G C 0.079 174.977 174.900 -0.003 0.000 1.155 82 G CA -0.013 45.123 45.100 0.060 0.000 0.800 82 G HN 0.460 nan 8.290 nan 0.000 0.524 83 D N 0.642 121.022 120.400 -0.033 0.000 2.468 83 D HA 0.251 4.891 4.640 0.000 0.000 0.218 83 D C 1.061 177.414 176.300 0.088 0.000 1.155 83 D CA -0.148 53.832 54.000 -0.033 0.000 0.924 83 D CB 1.202 41.879 40.800 -0.205 0.000 1.029 83 D HN 0.092 nan 8.370 nan 0.000 0.515 84 L N 1.325 122.678 121.223 0.218 0.000 2.685 84 L HA 0.236 4.577 4.340 0.000 0.000 0.233 84 L C 1.599 178.622 176.870 0.255 0.000 1.173 84 L CA -0.245 54.745 54.840 0.250 0.000 0.961 84 L CB -0.398 41.877 42.059 0.359 0.000 1.217 84 L HN 0.539 nan 8.230 nan 0.000 0.478 85 G N 0.965 109.901 108.800 0.227 0.000 2.536 85 G HA2 -0.277 3.684 3.960 0.000 0.000 0.280 85 G HA3 -0.277 3.684 3.960 0.000 0.000 0.280 85 G C -0.090 174.915 174.900 0.175 0.000 1.152 85 G CA -0.274 44.932 45.100 0.176 0.000 0.970 85 G HN 0.330 nan 8.290 nan 0.000 0.549 86 N N 0.216 118.979 118.700 0.105 0.000 2.269 86 N HA 0.608 5.348 4.740 0.000 0.000 0.304 86 N C 0.144 175.645 175.510 -0.015 0.000 1.072 86 N CA 0.246 53.336 53.050 0.067 0.000 0.802 86 N CB 2.284 40.801 38.487 0.050 0.000 1.348 86 N HN 1.075 nan 8.380 nan 0.000 0.484 87 V N -1.067 118.807 119.914 -0.067 0.000 3.096 87 V HA 0.735 4.855 4.120 0.000 0.000 0.319 87 V C 0.201 176.276 176.094 -0.033 0.000 1.082 87 V CA -0.481 61.723 62.300 -0.160 0.000 1.022 87 V CB 1.613 33.223 31.823 -0.354 0.000 1.103 87 V HN 0.557 nan 8.190 nan 0.000 0.455 88 T N 1.930 116.464 114.554 -0.034 0.000 2.840 88 T HA 0.742 5.093 4.350 0.000 0.000 0.287 88 T C -0.134 174.583 174.700 0.027 0.000 0.991 88 T CA 0.018 62.127 62.100 0.015 0.000 0.964 88 T CB 1.278 70.142 68.868 -0.006 0.000 0.954 88 T HN 1.265 nan 8.240 nan 0.000 0.438 89 A N 3.393 126.266 122.820 0.089 0.000 2.301 89 A HA 0.628 4.948 4.320 0.000 0.000 0.298 89 A C 0.339 177.948 177.584 0.042 0.000 1.185 89 A CA -0.835 51.236 52.037 0.058 0.000 0.830 89 A CB 0.160 19.215 19.000 0.093 0.000 1.112 89 A HN 0.881 nan 8.150 nan 0.000 0.508 90 D N 1.956 122.367 120.400 0.018 0.000 2.447 90 D HA 0.147 4.787 4.640 0.000 0.000 0.265 90 D C 0.917 177.227 176.300 0.016 0.000 1.250 90 D CA -0.301 53.707 54.000 0.013 0.000 1.046 90 D CB 0.368 41.171 40.800 0.004 0.000 1.095 90 D HN 0.428 nan 8.370 nan 0.000 0.555 91 K N -0.801 119.606 120.400 0.012 0.000 2.077 91 K HA -0.193 4.127 4.320 0.000 0.000 0.213 91 K C 1.118 177.724 176.600 0.011 0.000 1.051 91 K CA 1.929 58.223 56.287 0.012 0.000 0.929 91 K CB -0.334 32.170 32.500 0.007 0.000 0.715 91 K HN 0.448 nan 8.250 nan 0.000 0.451 92 D N -0.369 120.034 120.400 0.006 0.000 2.392 92 D HA -0.030 4.611 4.640 0.000 0.000 0.228 92 D C 0.846 177.147 176.300 0.002 0.000 1.003 92 D CA 1.074 55.076 54.000 0.003 0.000 0.917 92 D CB -0.041 40.758 40.800 -0.000 0.000 0.890 92 D HN 0.495 nan 8.370 nan 0.000 0.532 93 G N 0.336 109.140 108.800 0.007 0.000 2.221 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 93 G C 0.153 175.044 174.900 -0.015 0.000 1.041 93 G CA 0.192 45.293 45.100 0.002 0.000 0.807 93 G HN 0.294 nan 8.290 nan 0.000 0.502 94 V N 0.026 119.933 119.914 -0.011 0.000 2.495 94 V HA 0.814 4.934 4.120 0.000 0.000 0.298 94 V C 0.467 176.545 176.094 -0.025 0.000 1.031 94 V CA -0.303 61.984 62.300 -0.022 0.000 0.871 94 V CB 1.858 33.672 31.823 -0.016 0.000 0.988 94 V HN 1.171 nan 8.190 nan 0.000 0.432 95 A N 3.267 126.060 122.820 -0.045 0.000 2.258 95 A HA 0.557 4.877 4.320 0.000 0.000 0.316 95 A C -0.338 177.206 177.584 -0.066 0.000 1.279 95 A CA -0.540 51.462 52.037 -0.059 0.000 0.876 95 A CB 0.255 19.199 19.000 -0.094 0.000 1.170 95 A HN 0.786 nan 8.150 nan 0.000 0.520 96 D N 2.990 123.359 120.400 -0.050 0.000 2.411 96 D HA 0.276 4.916 4.640 0.000 0.000 0.225 96 D C -0.075 176.191 176.300 -0.057 0.000 1.156 96 D CA 0.254 54.232 54.000 -0.036 0.000 0.874 96 D CB 1.448 42.241 40.800 -0.011 0.000 1.034 96 D HN 0.249 nan 8.370 nan 0.000 0.502 97 V N 1.960 121.820 119.914 -0.090 0.000 2.686 97 V HA 0.249 4.369 4.120 0.000 0.000 0.295 97 V C 0.620 176.703 176.094 -0.018 0.000 1.055 97 V CA 0.105 62.319 62.300 -0.144 0.000 1.050 97 V CB 1.526 33.190 31.823 -0.265 0.000 0.984 97 V HN 0.475 nan 8.190 nan 0.000 0.482 98 S N 5.090 120.787 115.700 -0.006 0.000 2.653 98 S HA 0.712 5.182 4.470 0.000 0.000 0.268 98 S C -1.262 173.371 174.600 0.054 0.000 1.153 98 S CA -0.477 57.765 58.200 0.071 0.000 1.036 98 S CB 0.396 63.623 63.200 0.044 0.000 1.103 98 S HN 0.549 nan 8.310 nan 0.000 0.466 99 I N 2.888 123.520 120.570 0.104 0.000 2.913 99 I HA 0.540 4.710 4.170 0.000 0.000 0.302 99 I C -0.742 175.464 176.117 0.149 0.000 1.246 99 I CA -0.594 60.774 61.300 0.113 0.000 1.010 99 I CB 2.444 40.537 38.000 0.155 0.000 1.259 99 I HN 0.600 nan 8.210 nan 0.000 0.434 100 E N 3.229 123.505 120.200 0.127 0.000 2.272 100 E HA 0.500 4.850 4.350 0.000 0.000 0.269 100 E C -2.049 174.625 176.600 0.122 0.000 0.877 100 E CA -0.507 55.971 56.400 0.130 0.000 0.755 100 E CB 2.597 32.351 29.700 0.089 0.000 1.192 100 E HN 0.607 nan 8.360 nan 0.000 0.422 101 D N 1.106 121.587 120.400 0.136 0.000 2.977 101 D HA 0.178 4.818 4.640 0.000 0.000 0.220 101 D C -0.635 175.730 176.300 0.108 0.000 1.267 101 D CA -0.376 53.695 54.000 0.118 0.000 0.884 101 D CB 1.625 42.509 40.800 0.141 0.000 1.667 101 D HN 0.244 nan 8.370 nan 0.000 0.536 102 S N 1.212 116.963 115.700 0.085 0.000 2.602 102 S HA 0.170 4.640 4.470 0.000 0.000 0.240 102 S C 0.983 175.638 174.600 0.091 0.000 0.992 102 S CA -0.324 57.925 58.200 0.081 0.000 0.971 102 S CB 0.462 63.698 63.200 0.061 0.000 0.855 102 S HN 0.284 nan 8.310 nan 0.000 0.481 103 V N 1.910 121.882 119.914 0.096 0.000 2.795 103 V HA 0.253 4.373 4.120 0.000 0.000 0.243 103 V C 1.214 177.410 176.094 0.169 0.000 1.069 103 V CA 0.446 62.819 62.300 0.123 0.000 1.089 103 V CB -0.349 31.498 31.823 0.040 0.000 0.756 103 V HN 0.687 nan 8.190 nan 0.000 0.471 104 I N -1.343 119.297 120.570 0.117 0.000 3.079 104 I HA 0.582 4.752 4.170 0.000 0.000 0.295 104 I C 0.164 176.361 176.117 0.133 0.000 1.094 104 I CA 0.303 61.677 61.300 0.122 0.000 1.295 104 I CB 0.975 39.024 38.000 0.080 0.000 1.443 104 I HN 0.100 nan 8.210 nan 0.000 0.607 105 S N 1.399 117.163 115.700 0.106 0.000 2.587 105 S HA 0.477 4.948 4.470 0.000 0.000 0.269 105 S C -0.275 174.334 174.600 0.015 0.000 1.154 105 S CA -0.838 57.407 58.200 0.074 0.000 0.824 105 S CB 1.249 64.505 63.200 0.093 0.000 1.118 105 S HN 0.695 nan 8.310 nan 0.000 0.462 106 L N 1.626 122.854 121.223 0.007 0.000 2.628 106 L HA 0.443 4.784 4.340 0.000 0.000 0.229 106 L C 0.355 177.223 176.870 -0.003 0.000 1.137 106 L CA 0.126 54.953 54.840 -0.022 0.000 0.909 106 L CB 0.610 42.668 42.059 -0.002 0.000 1.137 106 L HN 0.396 nan 8.230 nan 0.000 0.470 107 S N -1.053 114.657 115.700 0.017 0.000 2.541 107 S HA 0.751 5.221 4.470 0.000 0.000 0.271 107 S C 0.089 174.702 174.600 0.022 0.000 1.133 107 S CA 0.069 58.278 58.200 0.015 0.000 0.876 107 S CB 2.025 65.232 63.200 0.011 0.000 1.105 107 S HN 0.467 nan 8.310 nan 0.000 0.470 108 G N 2.965 111.777 108.800 0.020 0.000 2.542 108 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 108 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 108 G C 0.044 174.981 174.900 0.061 0.000 1.286 108 G CA 0.440 45.551 45.100 0.017 0.000 0.904 108 G HN 0.629 nan 8.290 nan 0.000 0.577 109 D N 0.110 120.546 120.400 0.060 0.000 2.218 109 D HA -0.020 4.620 4.640 0.000 0.000 0.204 109 D C 1.590 178.120 176.300 0.384 0.000 0.976 109 D CA 1.442 55.545 54.000 0.172 0.000 0.853 109 D CB -0.196 40.692 40.800 0.147 0.000 0.939 109 D HN 0.612 nan 8.370 nan 0.000 0.481 110 H N -0.597 118.549 119.070 0.125 0.000 2.503 110 H HA 0.247 4.803 4.556 0.000 0.000 0.296 110 H C 0.150 175.613 175.328 0.225 0.000 1.097 110 H CA -0.518 55.642 56.048 0.186 0.000 1.055 110 H CB 0.555 30.360 29.762 0.070 0.000 1.580 110 H HN -0.128 nan 8.280 nan 0.000 0.546 111 S N 1.368 117.224 115.700 0.261 0.000 2.565 111 S HA 0.125 4.595 4.470 0.000 0.000 0.276 111 S C 1.388 175.950 174.600 -0.063 0.000 1.326 111 S CA -0.646 57.600 58.200 0.077 0.000 1.045 111 S CB 0.454 63.664 63.200 0.016 0.000 0.918 111 S HN 0.565 nan 8.310 nan 0.000 0.505 112 I N 2.451 122.938 120.570 -0.139 0.000 4.018 112 I HA 0.438 4.608 4.170 0.000 0.000 0.337 112 I C -0.026 175.916 176.117 -0.292 0.000 1.327 112 I CA -0.278 60.851 61.300 -0.285 0.000 1.100 112 I CB 0.085 37.906 38.000 -0.299 0.000 1.025 112 I HN 0.411 nan 8.210 nan 0.000 0.396 113 I N 4.122 124.565 120.570 -0.211 0.000 2.662 113 I HA 0.116 4.286 4.170 0.000 0.000 0.285 113 I C 1.366 177.396 176.117 -0.145 0.000 1.161 113 I CA 1.390 62.596 61.300 -0.157 0.000 1.415 113 I CB 0.134 38.075 38.000 -0.098 0.000 1.385 113 I HN 0.627 nan 8.210 nan 0.000 0.552 114 G N 5.635 114.362 108.800 -0.122 0.000 2.176 114 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 114 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 114 G C 0.336 175.167 174.900 -0.116 0.000 0.986 114 G CA -0.444 44.599 45.100 -0.095 0.000 0.643 114 G HN 0.597 nan 8.290 nan 0.000 0.522 115 R N -0.341 120.053 120.500 -0.177 0.000 2.875 115 R HA 0.683 5.024 4.340 0.000 0.000 0.251 115 R C -0.561 175.666 176.300 -0.121 0.000 1.123 115 R CA -0.438 55.542 56.100 -0.201 0.000 1.064 115 R CB 0.888 30.957 30.300 -0.384 0.000 1.205 115 R HN 0.116 nan 8.270 nan 0.000 0.503 116 T N 1.813 116.322 114.554 -0.075 0.000 2.795 116 T HA 0.269 4.619 4.350 0.000 0.000 0.282 116 T C -0.612 174.068 174.700 -0.033 0.000 0.980 116 T CA -0.563 61.513 62.100 -0.039 0.000 1.012 116 T CB 0.924 69.784 68.868 -0.014 0.000 0.936 116 T HN 0.135 nan 8.240 nan 0.000 0.457 117 L N 5.108 126.298 121.223 -0.055 0.000 2.292 117 L HA 0.630 4.971 4.340 0.000 0.000 0.284 117 L C -0.877 175.900 176.870 -0.154 0.000 1.065 117 L CA -0.159 54.612 54.840 -0.113 0.000 0.806 117 L CB 0.852 42.849 42.059 -0.104 0.000 1.175 117 L HN 0.423 nan 8.230 nan 0.000 0.431 118 V N 5.718 125.523 119.914 -0.183 0.000 2.588 118 V HA 0.474 4.595 4.120 0.000 0.000 0.304 118 V C -0.673 175.309 176.094 -0.186 0.000 1.042 118 V CA -0.780 61.381 62.300 -0.231 0.000 0.877 118 V CB 2.049 33.626 31.823 -0.410 0.000 0.996 118 V HN 0.548 nan 8.190 nan 0.000 0.425 119 V N 5.238 125.079 119.914 -0.121 0.000 2.398 119 V HA 0.563 4.684 4.120 0.000 0.000 0.286 119 V C -0.295 175.754 176.094 -0.075 0.000 1.026 119 V CA -0.199 62.131 62.300 0.050 0.000 0.868 119 V CB 1.229 33.137 31.823 0.141 0.000 0.982 119 V HN 0.893 nan 8.190 nan 0.000 0.443 120 H N 3.639 122.782 119.070 0.121 0.000 2.508 120 H HA 0.292 4.848 4.556 0.000 0.000 0.344 120 H C 0.702 176.174 175.328 0.240 0.000 1.192 120 H CA 0.070 56.208 56.048 0.150 0.000 1.290 120 H CB 1.977 31.846 29.762 0.178 0.000 1.571 120 H HN 0.836 nan 8.280 nan 0.000 0.555 121 E N 1.286 121.692 120.200 0.344 0.000 2.051 121 E HA -0.113 4.238 4.350 0.000 0.000 0.192 121 E C -0.208 176.555 176.600 0.271 0.000 0.991 121 E CA 1.261 57.837 56.400 0.294 0.000 0.799 121 E CB 0.367 30.180 29.700 0.189 0.000 0.748 121 E HN 0.424 nan 8.360 nan 0.000 0.449 122 K N -0.741 119.763 120.400 0.173 0.000 2.303 122 K HA 0.554 4.874 4.320 0.000 0.000 0.233 122 K C -0.833 175.767 176.600 0.001 0.000 1.046 122 K CA -0.606 55.699 56.287 0.029 0.000 0.895 122 K CB 1.540 34.064 32.500 0.040 0.000 1.220 122 K HN 0.002 nan 8.250 nan 0.000 0.470 123 A N 1.211 124.006 122.820 -0.041 0.000 2.401 123 A HA 0.071 4.391 4.320 0.000 0.000 0.259 123 A C -0.427 177.186 177.584 0.048 0.000 1.103 123 A CA -0.165 51.865 52.037 -0.011 0.000 0.789 123 A CB 0.160 19.145 19.000 -0.025 0.000 1.035 123 A HN 0.632 nan 8.150 nan 0.000 0.491 124 D N 1.627 122.086 120.400 0.099 0.000 2.371 124 D HA 0.114 4.754 4.640 0.000 0.000 0.256 124 D C -0.079 176.291 176.300 0.117 0.000 1.193 124 D CA -0.029 54.068 54.000 0.161 0.000 0.881 124 D CB 0.854 41.822 40.800 0.280 0.000 1.143 124 D HN 0.528 nan 8.370 nan 0.000 0.473 125 D N 3.715 124.174 120.400 0.098 0.000 2.519 125 D HA -0.011 4.629 4.640 0.000 0.000 0.238 125 D C 1.208 177.565 176.300 0.094 0.000 1.192 125 D CA -0.320 53.723 54.000 0.072 0.000 0.835 125 D CB -0.795 40.031 40.800 0.044 0.000 0.975 125 D HN 0.520 nan 8.370 nan 0.000 0.490 126 L N -0.991 120.315 121.223 0.139 0.000 4.132 126 L HA -0.305 4.036 4.340 0.000 0.000 0.451 126 L C 1.438 178.341 176.870 0.055 0.000 1.099 126 L CA 0.707 55.596 54.840 0.081 0.000 0.977 126 L CB -2.016 40.058 42.059 0.026 0.000 1.852 126 L HN 0.532 nan 8.230 nan 0.000 1.069 127 G N -1.037 107.849 108.800 0.143 0.000 2.144 127 G HA2 -0.250 3.711 3.960 0.000 0.000 0.218 127 G HA3 -0.250 3.711 3.960 0.000 0.000 0.218 127 G C 0.478 175.402 174.900 0.040 0.000 0.988 127 G CA 0.281 45.442 45.100 0.102 0.000 0.659 127 G HN 0.458 nan 8.290 nan 0.000 0.522 128 K N 0.261 120.682 120.400 0.035 0.000 2.514 128 K HA 0.357 4.677 4.320 0.000 0.000 0.207 128 K C 1.809 178.418 176.600 0.015 0.000 1.035 128 K CA 0.275 56.572 56.287 0.017 0.000 1.113 128 K CB 0.923 33.430 32.500 0.012 0.000 0.846 128 K HN 0.259 nan 8.250 nan 0.000 0.491 129 G N 0.215 109.026 108.800 0.018 0.000 3.042 129 G HA2 0.107 4.067 3.960 0.000 0.000 0.212 129 G HA3 0.107 4.067 3.960 0.000 0.000 0.212 129 G C 0.963 175.867 174.900 0.006 0.000 1.166 129 G CA 0.339 45.446 45.100 0.011 0.000 0.767 129 G HN 0.375 nan 8.290 nan 0.000 0.546 130 G N 0.175 108.978 108.800 0.005 0.000 2.148 130 G HA2 -0.275 3.686 3.960 0.000 0.000 0.254 130 G HA3 -0.275 3.686 3.960 0.000 0.000 0.254 130 G C 0.151 175.051 174.900 0.001 0.000 0.981 130 G CA 0.560 45.662 45.100 0.003 0.000 0.670 130 G HN 1.083 nan 8.290 nan 0.000 0.528 131 N N -1.234 117.467 118.700 0.000 0.000 2.509 131 N HA 0.493 5.234 4.740 0.000 0.000 0.280 131 N C 0.634 176.141 175.510 -0.004 0.000 1.306 131 N CA -0.416 52.633 53.050 -0.002 0.000 0.782 131 N CB 0.788 39.273 38.487 -0.004 0.000 1.493 131 N HN 0.073 nan 8.380 nan 0.000 0.498 132 E N -0.328 119.869 120.200 -0.006 0.000 2.077 132 E HA -0.261 4.090 4.350 0.000 0.000 0.193 132 E C 0.798 177.389 176.600 -0.016 0.000 0.989 132 E CA 1.186 57.582 56.400 -0.007 0.000 0.800 132 E CB 0.069 29.765 29.700 -0.006 0.000 0.746 132 E HN 0.662 nan 8.360 nan 0.000 0.452 133 E N 0.593 120.779 120.200 -0.023 0.000 2.114 133 E HA -0.212 4.138 4.350 0.000 0.000 0.199 133 E C 1.969 178.530 176.600 -0.065 0.000 1.008 133 E CA 1.568 57.942 56.400 -0.043 0.000 0.810 133 E CB -0.566 29.113 29.700 -0.035 0.000 0.739 133 E HN 0.123 nan 8.360 nan 0.000 0.456 134 S N -1.046 114.631 115.700 -0.039 0.000 2.359 134 S HA -0.190 4.280 4.470 0.000 0.000 0.222 134 S C 1.861 176.455 174.600 -0.011 0.000 1.038 134 S CA 2.362 60.547 58.200 -0.026 0.000 1.051 134 S CB -0.806 62.398 63.200 0.006 0.000 0.944 134 S HN 0.628 nan 8.310 nan 0.000 0.433 135 T N -0.981 113.579 114.554 0.010 0.000 3.227 135 T HA 0.184 4.535 4.350 0.000 0.000 0.257 135 T C 1.189 175.919 174.700 0.050 0.000 1.162 135 T CA 0.529 62.653 62.100 0.039 0.000 1.051 135 T CB -0.112 68.767 68.868 0.019 0.000 0.953 135 T HN 0.431 nan 8.240 nan 0.000 0.535 136 K N 1.079 121.467 120.400 -0.020 0.000 2.266 136 K HA 0.112 4.433 4.320 0.000 0.000 0.209 136 K C 2.267 178.762 176.600 -0.175 0.000 1.065 136 K CA 1.035 57.319 56.287 -0.005 0.000 0.946 136 K CB 0.293 32.759 32.500 -0.055 0.000 1.069 136 K HN 0.415 nan 8.250 nan 0.000 0.472 137 T N -3.146 111.172 114.554 -0.394 0.000 3.043 137 T HA 0.265 4.615 4.350 0.000 0.000 0.272 137 T C 1.238 175.508 174.700 -0.716 0.000 0.990 137 T CA 0.347 62.111 62.100 -0.561 0.000 0.897 137 T CB 1.024 69.690 68.868 -0.336 0.000 1.111 137 T HN 0.344 nan 8.240 nan 0.000 0.529 138 G N 2.485 110.857 108.800 -0.714 0.000 2.184 138 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 138 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 138 G C 0.408 175.257 174.900 -0.084 0.000 0.975 138 G CA 0.078 45.031 45.100 -0.246 0.000 0.642 138 G HN 0.658 nan 8.290 nan 0.000 0.536 139 N N -1.708 116.925 118.700 -0.112 0.000 2.735 139 N HA -0.267 4.473 4.740 0.000 0.000 0.248 139 N C 1.412 176.909 175.510 -0.021 0.000 1.083 139 N CA 1.218 54.238 53.050 -0.049 0.000 0.703 139 N CB -1.217 37.258 38.487 -0.020 0.000 1.005 139 N HN 1.517 nan 8.380 nan 0.000 0.550 140 A N 0.087 122.878 122.820 -0.049 0.000 2.239 140 A HA 0.378 4.698 4.320 0.000 0.000 0.209 140 A C 1.537 179.157 177.584 0.059 0.000 1.171 140 A CA 1.722 53.743 52.037 -0.027 0.000 0.768 140 A CB -0.209 18.684 19.000 -0.178 0.000 0.790 140 A HN 1.132 nan 8.150 nan 0.000 0.478 141 G N -0.553 108.291 108.800 0.073 0.000 2.642 141 G HA2 -0.093 3.868 3.960 0.000 0.000 0.231 141 G HA3 -0.093 3.868 3.960 0.000 0.000 0.231 141 G C 0.296 175.343 174.900 0.245 0.000 1.338 141 G CA 0.091 45.271 45.100 0.133 0.000 0.883 141 G HN 1.637 nan 8.290 nan 0.000 0.570 142 S N -0.431 115.386 115.700 0.196 0.000 2.596 142 S HA 0.548 5.018 4.470 0.000 0.000 0.260 142 S C 0.463 175.158 174.600 0.158 0.000 1.336 142 S CA 0.182 58.483 58.200 0.169 0.000 0.993 142 S CB 0.957 64.212 63.200 0.091 0.000 0.923 142 S HN 0.799 nan 8.310 nan 0.000 0.567 143 R N 1.016 121.522 120.500 0.009 0.000 2.196 143 R HA 0.326 4.666 4.340 0.000 0.000 0.340 143 R C 0.558 176.790 176.300 -0.114 0.000 1.043 143 R CA -0.314 55.668 56.100 -0.196 0.000 0.883 143 R CB 0.353 30.517 30.300 -0.227 0.000 1.078 143 R HN 0.625 nan 8.270 nan 0.000 0.462 144 L N 1.420 122.582 121.223 -0.103 0.000 2.131 144 L HA 0.163 4.503 4.340 0.000 0.000 0.206 144 L C 0.792 177.617 176.870 -0.076 0.000 1.087 144 L CA 0.631 55.434 54.840 -0.061 0.000 0.767 144 L CB 0.033 42.063 42.059 -0.048 0.000 0.917 144 L HN 0.602 nan 8.230 nan 0.000 0.441 145 A N -0.826 121.932 122.820 -0.102 0.000 2.566 145 A HA 0.556 4.876 4.320 0.000 0.000 0.297 145 A C -0.869 176.651 177.584 -0.106 0.000 1.059 145 A CA -0.808 51.179 52.037 -0.084 0.000 0.691 145 A CB 0.930 19.895 19.000 -0.059 0.000 1.282 145 A HN 0.234 nan 8.150 nan 0.000 0.401 146 c N -0.226 118.319 118.600 -0.091 0.000 3.044 146 c HA 1.086 5.656 4.570 0.000 0.000 0.315 146 c C 0.321 174.376 174.090 -0.058 0.000 1.320 146 c CA -0.289 55.983 56.329 -0.094 0.000 1.582 146 c CB 1.201 43.644 42.510 -0.112 0.000 2.039 146 c HN 2.216 nan 8.230 nan 0.000 0.466 147 G N -0.045 108.726 108.800 -0.048 0.000 2.752 147 G HA2 0.545 4.505 3.960 0.000 0.000 0.298 147 G HA3 0.545 4.505 3.960 0.000 0.000 0.298 147 G C -1.460 173.427 174.900 -0.021 0.000 1.434 147 G CA -0.412 44.671 45.100 -0.028 0.000 1.004 147 G HN 1.028 nan 8.290 nan 0.000 0.560 148 V N 2.664 122.567 119.914 -0.018 0.000 2.572 148 V HA 0.177 4.297 4.120 0.000 0.000 0.291 148 V C 0.789 176.874 176.094 -0.015 0.000 1.039 148 V CA -0.064 62.222 62.300 -0.022 0.000 1.055 148 V CB 1.084 32.896 31.823 -0.018 0.000 0.969 148 V HN 0.562 nan 8.190 nan 0.000 0.482 149 I N 5.093 125.643 120.570 -0.033 0.000 2.406 149 I HA 0.328 4.498 4.170 0.000 0.000 0.293 149 I C 1.050 177.147 176.117 -0.033 0.000 1.101 149 I CA 0.576 61.862 61.300 -0.023 0.000 1.334 149 I CB 0.266 38.193 38.000 -0.122 0.000 1.421 149 I HN 0.742 nan 8.210 nan 0.000 0.513 150 G N 6.664 115.463 108.800 -0.001 0.000 2.509 150 G HA2 0.676 4.636 3.960 0.000 0.000 0.328 150 G HA3 0.676 4.636 3.960 0.000 0.000 0.328 150 G C -0.318 174.585 174.900 0.006 0.000 1.194 150 G CA -0.839 44.257 45.100 -0.007 0.000 0.967 150 G HN 0.440 nan 8.290 nan 0.000 0.488 151 I N 0.999 121.570 120.570 0.002 0.000 2.496 151 I HA 0.399 4.569 4.170 0.000 0.000 0.285 151 I C 0.770 176.898 176.117 0.019 0.000 1.080 151 I CA -0.204 61.103 61.300 0.011 0.000 1.404 151 I CB 1.237 39.241 38.000 0.006 0.000 1.403 151 I HN 0.473 nan 8.210 nan 0.000 0.539 152 A N 6.274 129.112 122.820 0.031 0.000 2.330 152 A HA 0.642 4.962 4.320 0.000 0.000 0.329 152 A C -0.445 177.161 177.584 0.037 0.000 1.135 152 A CA -0.658 51.397 52.037 0.030 0.000 0.817 152 A CB 1.413 20.432 19.000 0.031 0.000 1.269 152 A HN 0.767 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.821 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 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