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 3ltv_1_E DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGcTSA GPHFNPHSKK HGGPADEERH 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 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.056 52.037 0.033 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 M N 2.413 122.041 119.600 0.046 0.000 2.162 2 M HA 0.351 4.831 4.480 -0.000 0.000 0.356 2 M C 0.181 176.525 176.300 0.072 0.000 1.303 2 M CA 0.710 56.040 55.300 0.050 0.000 1.116 2 M CB 0.973 33.602 32.600 0.047 0.000 1.632 2 M HN 0.564 nan 8.290 nan 0.000 0.469 3 K N 1.946 122.389 120.400 0.071 0.000 2.259 3 K HA 0.901 5.221 4.320 -0.000 0.000 0.249 3 K C -1.094 175.564 176.600 0.097 0.000 0.942 3 K CA -0.796 55.555 56.287 0.107 0.000 0.816 3 K CB 2.309 34.868 32.500 0.099 0.000 1.155 3 K HN 0.741 nan 8.250 nan 0.000 0.428 4 A N 1.098 124.012 122.820 0.157 0.000 2.593 4 A HA 0.812 5.132 4.320 -0.000 0.000 0.290 4 A C -1.719 175.988 177.584 0.205 0.000 1.126 4 A CA -0.725 51.350 52.037 0.063 0.000 0.695 4 A CB 2.021 20.908 19.000 -0.187 0.000 1.290 4 A HN 0.422 nan 8.150 nan 0.000 0.414 5 V N -0.784 119.176 119.914 0.076 0.000 3.120 5 V HA 0.675 4.795 4.120 -0.000 0.000 0.303 5 V C -1.553 174.560 176.094 0.032 0.000 1.238 5 V CA -0.249 62.115 62.300 0.107 0.000 1.008 5 V CB 1.768 33.596 31.823 0.007 0.000 1.064 5 V HN 1.838 nan 8.190 nan 0.000 0.434 6 C N 5.952 125.302 119.300 0.083 0.000 2.446 6 C HA 0.777 5.237 4.460 -0.000 0.000 0.329 6 C C -0.818 174.177 174.990 0.008 0.000 1.166 6 C CA -0.329 58.719 59.018 0.050 0.000 1.341 6 C CB 0.534 28.355 27.740 0.135 0.000 1.970 6 C HN 0.837 nan 8.230 nan 0.000 0.452 7 V N 7.522 127.427 119.914 -0.015 0.000 2.383 7 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 7 V C 0.042 176.128 176.094 -0.012 0.000 1.036 7 V CA -0.176 62.114 62.300 -0.017 0.000 0.889 7 V CB 1.290 33.103 31.823 -0.018 0.000 0.985 7 V HN 0.752 nan 8.190 nan 0.000 0.459 8 L N 6.715 127.935 121.223 -0.005 0.000 2.272 8 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 8 L C 0.103 176.963 176.870 -0.017 0.000 1.032 8 L CA -0.359 54.474 54.840 -0.012 0.000 0.810 8 L CB 0.887 42.949 42.059 0.005 0.000 1.205 8 L HN 0.494 nan 8.230 nan 0.000 0.422 9 K N 2.263 122.646 120.400 -0.027 0.000 2.350 9 K HA 0.908 5.228 4.320 -0.000 0.000 0.241 9 K C -0.280 176.300 176.600 -0.034 0.000 0.994 9 K CA -0.831 55.440 56.287 -0.026 0.000 0.839 9 K CB 2.463 34.949 32.500 -0.023 0.000 1.244 9 K HN 0.673 nan 8.250 nan 0.000 0.443 10 G N 0.077 108.859 108.800 -0.030 0.000 2.703 10 G HA2 0.203 4.163 3.960 -0.000 0.000 0.294 10 G HA3 0.203 4.163 3.960 -0.000 0.000 0.294 10 G C -0.357 174.528 174.900 -0.024 0.000 1.451 10 G CA -0.588 44.492 45.100 -0.033 0.000 0.869 10 G HN 0.335 nan 8.290 nan 0.000 0.516 11 D N 0.181 120.568 120.400 -0.022 0.000 2.203 11 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 11 D C 1.952 178.245 176.300 -0.011 0.000 0.997 11 D CA 1.751 55.742 54.000 -0.015 0.000 0.863 11 D CB -0.218 40.575 40.800 -0.013 0.000 0.928 11 D HN 0.579 nan 8.370 nan 0.000 0.458 12 G N 0.465 109.259 108.800 -0.011 0.000 2.525 12 G HA2 0.191 4.151 3.960 -0.000 0.000 0.276 12 G HA3 0.191 4.151 3.960 -0.000 0.000 0.276 12 G C -1.718 173.177 174.900 -0.009 0.000 1.388 12 G CA -0.487 44.608 45.100 -0.007 0.000 1.050 12 G HN 0.048 nan 8.290 nan 0.000 0.520 13 P HA 0.166 nan 4.420 nan 0.000 0.255 13 P C 0.259 177.552 177.300 -0.013 0.000 1.248 13 P CA -0.340 62.755 63.100 -0.008 0.000 0.807 13 P CB 0.297 31.994 31.700 -0.004 0.000 1.150 14 V N 2.210 122.113 119.914 -0.019 0.000 2.673 14 V HA 0.111 4.231 4.120 -0.000 0.000 0.303 14 V C 0.550 176.631 176.094 -0.021 0.000 1.046 14 V CA 0.711 62.994 62.300 -0.028 0.000 1.126 14 V CB -0.291 31.508 31.823 -0.041 0.000 0.934 14 V HN 0.314 nan 8.190 nan 0.000 0.487 15 Q N 3.330 123.119 119.800 -0.018 0.000 2.721 15 Q HA 0.716 5.056 4.340 -0.000 0.000 0.282 15 Q C -0.680 175.319 176.000 -0.002 0.000 0.932 15 Q CA -0.516 55.282 55.803 -0.009 0.000 0.816 15 Q CB 2.039 30.772 28.738 -0.007 0.000 1.506 15 Q HN 0.991 nan 8.270 nan 0.000 0.399 16 G N 0.118 108.921 108.800 0.005 0.000 2.342 16 G HA2 0.570 4.530 3.960 -0.000 0.000 0.297 16 G HA3 0.570 4.530 3.960 -0.000 0.000 0.297 16 G C -1.633 173.272 174.900 0.009 0.000 1.313 16 G CA -0.237 44.871 45.100 0.012 0.000 0.830 16 G HN 0.624 nan 8.290 nan 0.000 0.506 17 T N 0.948 115.506 114.554 0.006 0.000 2.928 17 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 17 T C -0.783 173.869 174.700 -0.081 0.000 1.000 17 T CA -0.395 61.677 62.100 -0.047 0.000 0.989 17 T CB 1.321 70.162 68.868 -0.044 0.000 1.005 17 T HN 0.479 nan 8.240 nan 0.000 0.442 18 I N 3.444 123.946 120.570 -0.113 0.000 2.433 18 I HA 0.388 4.557 4.170 -0.000 0.000 0.292 18 I C 0.044 176.035 176.117 -0.210 0.000 1.001 18 I CA -0.794 60.445 61.300 -0.102 0.000 1.119 18 I CB 1.532 39.536 38.000 0.008 0.000 1.289 18 I HN 0.644 nan 8.210 nan 0.000 0.438 19 H N 5.893 124.950 119.070 -0.022 0.000 2.469 19 H HA 0.504 5.060 4.556 -0.000 0.000 0.342 19 H C -1.111 174.184 175.328 -0.054 0.000 1.115 19 H CA -0.292 55.802 56.048 0.078 0.000 1.204 19 H CB 1.917 31.709 29.762 0.051 0.000 1.492 19 H HN 0.320 nan 8.280 nan 0.000 0.499 20 F N 0.878 120.914 119.950 0.143 0.000 2.508 20 F HA 0.348 4.875 4.527 -0.000 0.000 0.325 20 F C 0.436 176.290 175.800 0.090 0.000 1.090 20 F CA -0.658 57.402 58.000 0.100 0.000 0.945 20 F CB 2.322 41.364 39.000 0.070 0.000 1.156 20 F HN 0.485 nan 8.300 nan 0.000 0.463 21 E N 1.886 122.224 120.200 0.230 0.000 2.366 21 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 21 E C -1.770 174.906 176.600 0.127 0.000 0.923 21 E CA -0.731 55.761 56.400 0.152 0.000 0.761 21 E CB 2.167 31.925 29.700 0.097 0.000 1.231 21 E HN 0.653 nan 8.360 nan 0.000 0.443 22 Q N 4.317 124.178 119.800 0.102 0.000 2.406 22 Q HA 0.152 4.492 4.340 -0.000 0.000 0.244 22 Q C 0.007 176.043 176.000 0.060 0.000 0.884 22 Q CA -0.316 55.536 55.803 0.083 0.000 0.813 22 Q CB 1.113 29.908 28.738 0.095 0.000 1.368 22 Q HN 0.697 nan 8.270 nan 0.000 0.439 23 K N 2.367 122.795 120.400 0.047 0.000 2.020 23 K HA -0.047 4.273 4.320 -0.000 0.000 0.212 23 K C 0.087 176.706 176.600 0.032 0.000 1.050 23 K CA 1.875 58.184 56.287 0.035 0.000 0.929 23 K CB 0.081 32.597 32.500 0.027 0.000 0.714 23 K HN 0.425 nan 8.250 nan 0.000 0.443 24 A N -0.519 122.320 122.820 0.031 0.000 2.564 24 A HA 0.440 4.760 4.320 -0.000 0.000 0.288 24 A C 0.448 178.049 177.584 0.028 0.000 1.164 24 A CA -0.284 51.768 52.037 0.026 0.000 0.712 24 A CB 1.146 20.158 19.000 0.020 0.000 1.303 24 A HN 0.201 nan 8.150 nan 0.000 0.418 25 S N -0.269 115.445 115.700 0.023 0.000 2.443 25 S HA -0.085 4.385 4.470 -0.000 0.000 0.367 25 S C 1.339 175.952 174.600 0.021 0.000 1.204 25 S CA 1.806 60.020 58.200 0.023 0.000 2.228 25 S CB -0.728 62.481 63.200 0.016 0.000 1.259 25 S HN 1.876 nan 8.310 nan 0.000 0.389 26 G N 2.225 111.031 108.800 0.010 0.000 2.472 26 G HA2 0.325 4.285 3.960 -0.000 0.000 0.291 26 G HA3 0.325 4.285 3.960 -0.000 0.000 0.291 26 G C -0.316 174.590 174.900 0.010 0.000 0.898 26 G CA 0.335 45.436 45.100 0.002 0.000 1.645 26 G HN 0.412 nan 8.290 nan 0.000 0.459 27 E N 1.860 122.072 120.200 0.021 0.000 2.388 27 E HA 0.220 4.570 4.350 -0.000 0.000 0.280 27 E C -2.788 173.836 176.600 0.040 0.000 1.019 27 E CA -1.560 54.856 56.400 0.027 0.000 0.806 27 E CB 2.208 31.926 29.700 0.030 0.000 1.246 27 E HN 0.094 nan 8.360 nan 0.000 0.443 28 P HA 0.014 nan 4.420 nan 0.000 0.265 28 P C -0.405 176.935 177.300 0.067 0.000 1.187 28 P CA -0.059 63.070 63.100 0.049 0.000 0.766 28 P CB 0.429 32.150 31.700 0.036 0.000 0.820 29 V N 4.322 124.290 119.914 0.090 0.000 2.439 29 V HA 0.193 4.313 4.120 -0.000 0.000 0.282 29 V C 0.302 176.447 176.094 0.084 0.000 1.039 29 V CA -0.449 61.923 62.300 0.121 0.000 0.913 29 V CB 1.722 33.662 31.823 0.194 0.000 0.983 29 V HN 0.213 nan 8.190 nan 0.000 0.460 30 V N 6.596 126.550 119.914 0.067 0.000 2.370 30 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 30 V C -0.323 175.745 176.094 -0.044 0.000 1.023 30 V CA -0.540 61.769 62.300 0.016 0.000 0.857 30 V CB 1.423 33.256 31.823 0.017 0.000 0.985 30 V HN 0.562 nan 8.190 nan 0.000 0.443 31 L N 5.293 126.450 121.223 -0.110 0.000 2.295 31 L HA 0.758 5.097 4.340 -0.000 0.000 0.285 31 L C 0.353 177.147 176.870 -0.127 0.000 1.035 31 L CA 0.602 55.300 54.840 -0.237 0.000 0.806 31 L CB 1.827 43.713 42.059 -0.287 0.000 1.214 31 L HN 0.879 nan 8.230 nan 0.000 0.426 32 S N 0.513 116.158 115.700 -0.091 0.000 2.651 32 S HA 1.033 5.503 4.470 -0.000 0.000 0.279 32 S C -0.255 174.364 174.600 0.033 0.000 1.148 32 S CA -0.119 58.063 58.200 -0.030 0.000 0.837 32 S CB 2.170 65.364 63.200 -0.010 0.000 1.138 32 S HN 1.227 nan 8.310 nan 0.000 0.478 33 G N -0.117 108.707 108.800 0.040 0.000 2.260 33 G HA2 0.364 4.324 3.960 -0.000 0.000 0.250 33 G HA3 0.364 4.324 3.960 -0.000 0.000 0.250 33 G C -1.696 173.215 174.900 0.019 0.000 1.340 33 G CA -0.040 45.108 45.100 0.080 0.000 1.056 33 G HN 1.199 nan 8.290 nan 0.000 0.471 34 Q N -0.432 119.379 119.800 0.018 0.000 2.507 34 Q HA 0.509 4.849 4.340 -0.000 0.000 0.248 34 Q C -1.742 174.259 176.000 0.001 0.000 0.941 34 Q CA -0.694 55.108 55.803 -0.003 0.000 1.003 34 Q CB 1.383 30.124 28.738 0.005 0.000 1.517 34 Q HN 0.759 nan 8.270 nan 0.000 0.443 35 I N 2.424 122.985 120.570 -0.014 0.000 2.607 35 I HA 0.625 4.795 4.170 -0.000 0.000 0.305 35 I C 0.209 176.312 176.117 -0.023 0.000 0.995 35 I CA -0.674 60.619 61.300 -0.011 0.000 1.148 35 I CB 2.068 40.062 38.000 -0.010 0.000 1.323 35 I HN 0.757 nan 8.210 nan 0.000 0.461 36 T N -0.351 114.190 114.554 -0.022 0.000 2.883 36 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 36 T C 0.398 175.081 174.700 -0.028 0.000 1.117 36 T CA -0.194 61.893 62.100 -0.021 0.000 1.006 36 T CB 1.708 70.570 68.868 -0.009 0.000 1.191 36 T HN 1.185 nan 8.240 nan 0.000 0.508 37 G N 0.463 109.250 108.800 -0.021 0.000 2.160 37 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.244 37 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.244 37 G C -0.251 174.629 174.900 -0.032 0.000 1.022 37 G CA 0.295 45.383 45.100 -0.019 0.000 0.741 37 G HN 0.881 nan 8.290 nan 0.000 0.508 38 L N 0.532 121.727 121.223 -0.046 0.000 2.352 38 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 38 L C 1.385 178.277 176.870 0.036 0.000 1.034 38 L CA -0.413 54.380 54.840 -0.079 0.000 0.806 38 L CB 1.596 43.523 42.059 -0.220 0.000 1.244 38 L HN 0.349 nan 8.230 nan 0.000 0.447 39 T N -1.700 112.935 114.554 0.135 0.000 2.869 39 T HA 0.137 4.487 4.350 -0.000 0.000 0.295 39 T C 0.012 174.847 174.700 0.224 0.000 0.987 39 T CA -0.719 61.485 62.100 0.172 0.000 1.109 39 T CB 0.951 69.922 68.868 0.172 0.000 0.932 39 T HN 0.633 nan 8.240 nan 0.000 0.518 40 E N 1.777 122.047 120.200 0.117 0.000 2.608 40 E HA 0.358 4.708 4.350 -0.000 0.000 0.259 40 E C 0.752 177.394 176.600 0.071 0.000 0.951 40 E CA 0.899 57.352 56.400 0.088 0.000 0.945 40 E CB -0.620 29.108 29.700 0.047 0.000 0.916 40 E HN 1.154 nan 8.360 nan 0.000 0.477 41 G N 3.184 112.023 108.800 0.065 0.000 2.298 41 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.309 41 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.309 41 G C -1.148 173.738 174.900 -0.023 0.000 1.279 41 G CA -0.719 44.377 45.100 -0.008 0.000 1.042 41 G HN 0.582 nan 8.290 nan 0.000 0.480 42 Q N 0.134 119.864 119.800 -0.116 0.000 2.259 42 Q HA 0.574 4.914 4.340 -0.000 0.000 0.246 42 Q C -0.679 175.155 176.000 -0.276 0.000 0.920 42 Q CA -0.399 55.352 55.803 -0.088 0.000 0.895 42 Q CB 1.101 29.814 28.738 -0.043 0.000 1.220 42 Q HN 0.562 nan 8.270 nan 0.000 0.439 43 H N 0.054 119.164 119.070 0.065 0.000 2.771 43 H HA 0.223 4.779 4.556 -0.000 0.000 0.361 43 H C -0.228 175.201 175.328 0.169 0.000 1.108 43 H CA -0.668 55.456 56.048 0.127 0.000 1.201 43 H CB 1.762 31.603 29.762 0.132 0.000 1.681 43 H HN 0.897 nan 8.280 nan 0.000 0.534 44 G N 1.543 110.548 108.800 0.341 0.000 2.391 44 G HA2 0.135 4.095 3.960 -0.000 0.000 0.234 44 G HA3 0.135 4.095 3.960 -0.000 0.000 0.234 44 G C -0.914 174.172 174.900 0.311 0.000 1.284 44 G CA 0.300 45.603 45.100 0.339 0.000 0.873 44 G HN 0.391 nan 8.290 nan 0.000 0.549 45 F N 3.705 123.348 119.950 -0.511 0.000 2.831 45 F HA 0.410 4.937 4.527 -0.000 0.000 0.346 45 F C -0.371 175.082 175.800 -0.579 0.000 1.224 45 F CA -0.789 57.039 58.000 -0.287 0.000 1.048 45 F CB 1.140 40.057 39.000 -0.138 0.000 1.339 45 F HN 0.587 nan 8.300 nan 0.000 0.514 46 H N 3.982 122.981 119.070 -0.117 0.000 3.012 46 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 46 H C -1.316 173.954 175.328 -0.097 0.000 1.211 46 H CA -1.058 54.894 56.048 -0.161 0.000 1.139 46 H CB 2.225 31.692 29.762 -0.493 0.000 1.838 46 H HN 0.186 nan 8.280 nan 0.000 0.550 47 V N 3.249 123.203 119.914 0.067 0.000 2.385 47 V HA 0.109 4.229 4.120 -0.000 0.000 0.269 47 V C 0.618 176.788 176.094 0.128 0.000 1.043 47 V CA -0.380 61.983 62.300 0.106 0.000 0.906 47 V CB 0.124 32.023 31.823 0.127 0.000 0.995 47 V HN 0.631 nan 8.190 nan 0.000 0.467 48 H N 2.816 121.898 119.070 0.020 0.000 2.509 48 H HA 0.169 4.725 4.556 -0.000 0.000 0.359 48 H C 0.817 176.084 175.328 -0.103 0.000 1.253 48 H CA -0.340 55.725 56.048 0.028 0.000 1.373 48 H CB 1.787 31.579 29.762 0.050 0.000 1.555 48 H HN 0.644 nan 8.280 nan 0.000 0.586 49 Q N 0.987 120.744 119.800 -0.071 0.000 2.046 49 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 49 Q C -0.450 175.203 176.000 -0.579 0.000 0.975 49 Q CA 1.478 57.017 55.803 -0.439 0.000 0.836 49 Q CB 0.253 28.594 28.738 -0.660 0.000 0.896 49 Q HN 0.446 nan 8.270 nan 0.000 0.428 50 Y N -1.039 119.233 120.300 -0.047 0.000 2.341 50 Y HA 0.454 5.004 4.550 -0.000 0.000 0.337 50 Y C 0.603 176.456 175.900 -0.078 0.000 1.014 50 Y CA -0.880 57.177 58.100 -0.073 0.000 1.111 50 Y CB 1.737 40.171 38.460 -0.043 0.000 1.194 50 Y HN 0.030 nan 8.280 nan 0.000 0.462 51 G N 2.303 111.142 108.800 0.065 0.000 3.458 51 G HA2 0.118 4.078 3.960 -0.000 0.000 0.256 51 G HA3 0.118 4.078 3.960 -0.000 0.000 0.256 51 G C -0.751 174.155 174.900 0.010 0.000 0.938 51 G CA -0.108 44.990 45.100 -0.003 0.000 1.890 51 G HN 0.514 nan 8.290 nan 0.000 0.639 52 D N 0.617 121.035 120.400 0.029 0.000 2.542 52 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 52 D C -0.221 176.071 176.300 -0.013 0.000 1.222 52 D CA -0.660 53.342 54.000 0.002 0.000 0.895 52 D CB 1.016 41.815 40.800 -0.002 0.000 1.207 52 D HN 0.011 nan 8.370 nan 0.000 0.558 53 N N 1.838 120.522 118.700 -0.028 0.000 2.401 53 N HA 0.043 4.783 4.740 -0.000 0.000 0.264 53 N C 1.341 176.831 175.510 -0.033 0.000 1.238 53 N CA 0.021 53.050 53.050 -0.035 0.000 0.889 53 N CB 0.884 39.347 38.487 -0.040 0.000 1.196 53 N HN 0.465 nan 8.380 nan 0.000 0.511 54 T N -1.558 112.975 114.554 -0.034 0.000 2.684 54 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 54 T C 0.872 175.554 174.700 -0.030 0.000 1.036 54 T CA 1.210 63.289 62.100 -0.033 0.000 1.148 54 T CB -0.145 68.700 68.868 -0.039 0.000 0.863 54 T HN 0.204 nan 8.240 nan 0.000 0.436 55 Q N 1.790 121.572 119.800 -0.030 0.000 2.824 55 Q HA 0.523 4.863 4.340 -0.000 0.000 0.371 55 Q C 0.932 176.915 176.000 -0.029 0.000 1.071 55 Q CA -0.256 55.531 55.803 -0.026 0.000 1.064 55 Q CB 0.672 29.396 28.738 -0.023 0.000 1.332 55 Q HN 0.688 nan 8.270 nan 0.000 0.445 56 G N 0.193 108.973 108.800 -0.033 0.000 2.564 56 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.273 56 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.273 56 G C 0.774 175.641 174.900 -0.056 0.000 1.242 56 G CA -0.051 45.024 45.100 -0.042 0.000 0.951 56 G HN 0.551 nan 8.290 nan 0.000 0.564 57 c N 0.712 119.266 118.600 -0.076 0.000 2.481 57 c HA 0.177 4.747 4.570 -0.000 0.000 0.275 57 c C 3.239 177.265 174.090 -0.107 0.000 1.419 57 c CA 2.145 58.402 56.329 -0.121 0.000 1.773 57 c CB -1.609 40.797 42.510 -0.173 0.000 1.862 57 c HN 1.159 nan 8.230 nan 0.000 0.530 58 T N 0.415 114.933 114.554 -0.059 0.000 2.915 58 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 58 T C 1.666 176.367 174.700 0.001 0.000 1.071 58 T CA 1.997 64.083 62.100 -0.024 0.000 1.132 58 T CB -0.469 68.393 68.868 -0.010 0.000 0.878 58 T HN 0.595 nan 8.240 nan 0.000 0.479 59 S N 1.358 117.053 115.700 -0.008 0.000 2.522 59 S HA 0.356 4.826 4.470 -0.000 0.000 0.227 59 S C 2.335 176.971 174.600 0.061 0.000 0.986 59 S CA 0.445 58.650 58.200 0.007 0.000 0.929 59 S CB -0.569 62.618 63.200 -0.021 0.000 0.769 59 S HN 0.726 nan 8.310 nan 0.000 0.529 60 A N 1.831 124.679 122.820 0.047 0.000 2.070 60 A HA 0.407 4.727 4.320 -0.000 0.000 0.220 60 A C 1.704 179.432 177.584 0.240 0.000 1.159 60 A CA 1.121 53.219 52.037 0.102 0.000 0.656 60 A CB -1.347 17.628 19.000 -0.042 0.000 0.800 60 A HN 1.379 nan 8.150 nan 0.000 0.453 61 G N -1.623 107.315 108.800 0.230 0.000 2.542 61 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.235 61 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.235 61 G C -2.807 172.259 174.900 0.276 0.000 1.286 61 G CA -0.236 45.023 45.100 0.264 0.000 0.904 61 G HN 0.482 nan 8.290 nan 0.000 0.577 62 P HA 0.353 nan 4.420 nan 0.000 0.277 62 P C -0.057 177.182 177.300 -0.102 0.000 1.271 62 P CA -0.497 62.592 63.100 -0.019 0.000 0.795 62 P CB 0.123 31.758 31.700 -0.109 0.000 1.101 63 H N -0.686 118.090 119.070 -0.489 0.000 3.001 63 H HA -0.015 4.541 4.556 -0.000 0.000 0.334 63 H C 0.188 175.366 175.328 -0.250 0.000 1.034 63 H CA -0.652 55.087 56.048 -0.515 0.000 1.420 63 H CB -0.026 29.424 29.762 -0.521 0.000 1.405 63 H HN 0.300 nan 8.280 nan 0.000 0.593 64 F N 3.498 123.352 119.950 -0.159 0.000 2.623 64 F HA -0.065 4.462 4.527 -0.000 0.000 0.383 64 F C 0.248 175.973 175.800 -0.125 0.000 1.077 64 F CA -0.070 57.834 58.000 -0.159 0.000 1.268 64 F CB -0.086 38.840 39.000 -0.124 0.000 1.053 64 F HN 0.561 nan 8.300 nan 0.000 0.571 65 N N 6.919 125.482 118.700 -0.228 0.000 2.946 65 N HA 0.279 5.019 4.740 -0.000 0.000 0.213 65 N C -2.521 172.804 175.510 -0.308 0.000 1.440 65 N CA -1.055 51.820 53.050 -0.291 0.000 0.745 65 N CB 0.655 39.108 38.487 -0.056 0.000 1.471 65 N HN 0.154 nan 8.380 nan 0.000 0.569 66 P HA 0.120 nan 4.420 nan 0.000 0.237 66 P C -0.061 176.918 177.300 -0.535 0.000 1.178 66 P CA 0.828 63.616 63.100 -0.520 0.000 0.766 66 P CB 0.179 31.430 31.700 -0.748 0.000 0.876 67 H N -1.773 117.225 119.070 -0.121 0.000 2.575 67 H HA 0.273 4.829 4.556 -0.000 0.000 0.256 67 H C 0.199 175.512 175.328 -0.025 0.000 1.162 67 H CA -0.555 55.461 56.048 -0.053 0.000 0.969 67 H CB -0.043 29.692 29.762 -0.046 0.000 1.796 67 H HN -0.117 nan 8.280 nan 0.000 0.607 68 S N 1.832 117.566 115.700 0.056 0.000 3.268 68 S HA -0.207 4.263 4.470 -0.000 0.000 0.347 68 S C 0.764 175.409 174.600 0.075 0.000 0.925 68 S CA 0.789 59.029 58.200 0.068 0.000 1.286 68 S CB -0.862 62.367 63.200 0.048 0.000 0.890 68 S HN 0.449 nan 8.310 nan 0.000 0.495 69 K N 0.582 121.029 120.400 0.078 0.000 2.209 69 K HA 0.450 4.770 4.320 -0.000 0.000 0.238 69 K C 0.488 177.062 176.600 -0.042 0.000 1.028 69 K CA -0.763 55.526 56.287 0.002 0.000 0.935 69 K CB 0.782 33.257 32.500 -0.043 0.000 1.162 69 K HN 0.151 nan 8.250 nan 0.000 0.485 70 K N 0.544 120.862 120.400 -0.138 0.000 2.132 70 K HA 0.140 4.460 4.320 -0.000 0.000 0.241 70 K C -0.402 175.913 176.600 -0.475 0.000 1.000 70 K CA -0.697 55.495 56.287 -0.159 0.000 0.911 70 K CB 0.718 33.187 32.500 -0.052 0.000 1.093 70 K HN 0.466 nan 8.250 nan 0.000 0.460 71 H N -0.315 118.501 119.070 -0.424 0.000 3.004 71 H HA 0.187 4.743 4.556 -0.000 0.000 0.316 71 H C -0.276 174.943 175.328 -0.182 0.000 1.014 71 H CA 0.725 56.558 56.048 -0.359 0.000 1.454 71 H CB 0.340 30.136 29.762 0.057 0.000 1.472 71 H HN 0.636 nan 8.280 nan 0.000 0.571 72 G N 2.708 111.098 108.800 -0.683 0.000 2.605 72 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 72 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 72 G C -0.161 174.468 174.900 -0.453 0.000 1.304 72 G CA -0.558 44.272 45.100 -0.449 0.000 0.941 72 G HN 0.896 nan 8.290 nan 0.000 0.475 73 G N -0.255 108.414 108.800 -0.219 0.000 2.606 73 G HA2 0.446 4.406 3.960 -0.000 0.000 0.252 73 G HA3 0.446 4.406 3.960 -0.000 0.000 0.252 73 G C -1.154 173.703 174.900 -0.072 0.000 1.206 73 G CA -0.808 44.232 45.100 -0.099 0.000 0.861 73 G HN 0.337 nan 8.290 nan 0.000 0.561 74 P HA -0.118 nan 4.420 nan 0.000 0.216 74 P C 1.959 179.253 177.300 -0.011 0.000 1.150 74 P CA 1.973 65.071 63.100 -0.004 0.000 0.837 74 P CB 0.187 31.897 31.700 0.017 0.000 0.786 75 A N -0.785 122.025 122.820 -0.016 0.000 1.929 75 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 75 A C 1.082 178.652 177.584 -0.024 0.000 1.176 75 A CA 0.915 52.942 52.037 -0.015 0.000 0.628 75 A CB -1.255 17.737 19.000 -0.013 0.000 0.816 75 A HN 0.113 nan 8.150 nan 0.000 0.444 76 D N -0.314 120.062 120.400 -0.039 0.000 2.341 76 D HA -0.004 4.636 4.640 -0.000 0.000 0.233 76 D C 1.047 177.321 176.300 -0.043 0.000 1.270 76 D CA 0.222 54.193 54.000 -0.047 0.000 0.883 76 D CB 0.356 41.111 40.800 -0.074 0.000 1.207 76 D HN 0.207 nan 8.370 nan 0.000 0.471 77 E N 0.050 120.224 120.200 -0.043 0.000 2.102 77 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 77 E C 0.144 176.714 176.600 -0.050 0.000 0.971 77 E CA 0.541 56.918 56.400 -0.038 0.000 0.821 77 E CB 0.159 29.839 29.700 -0.033 0.000 0.777 77 E HN 0.379 nan 8.360 nan 0.000 0.460 78 E N 1.149 121.310 120.200 -0.066 0.000 2.014 78 E HA 0.201 4.551 4.350 -0.000 0.000 0.275 78 E C -0.702 175.811 176.600 -0.145 0.000 0.997 78 E CA -0.284 56.063 56.400 -0.087 0.000 0.804 78 E CB 0.176 29.830 29.700 -0.077 0.000 1.090 78 E HN 0.057 nan 8.360 nan 0.000 0.401 79 R N 1.888 122.292 120.500 -0.161 0.000 2.734 79 R HA 0.476 4.816 4.340 -0.000 0.000 0.271 79 R C -0.935 175.231 176.300 -0.223 0.000 1.021 79 R CA -0.989 54.963 56.100 -0.247 0.000 0.893 79 R CB 0.670 30.875 30.300 -0.158 0.000 1.244 79 R HN 0.368 nan 8.270 nan 0.000 0.464 80 H N -0.108 118.947 119.070 -0.025 0.000 2.629 80 H HA 0.115 4.671 4.556 -0.000 0.000 0.357 80 H C 1.163 176.437 175.328 -0.089 0.000 1.121 80 H CA -0.455 55.565 56.048 -0.048 0.000 1.406 80 H CB 1.497 31.282 29.762 0.039 0.000 1.456 80 H HN 0.323 nan 8.280 nan 0.000 0.579 81 V N 2.473 122.321 119.914 -0.111 0.000 2.278 81 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 81 V C 2.349 178.446 176.094 0.006 0.000 1.062 81 V CA 2.415 64.606 62.300 -0.182 0.000 1.038 81 V CB -0.821 30.606 31.823 -0.659 0.000 0.646 81 V HN 1.101 nan 8.190 nan 0.000 0.447 82 G N -0.400 108.442 108.800 0.070 0.000 2.990 82 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.206 82 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.206 82 G C 0.181 175.154 174.900 0.123 0.000 1.169 82 G CA 0.007 45.198 45.100 0.153 0.000 0.819 82 G HN 0.469 nan 8.290 nan 0.000 0.517 83 D N 0.470 120.956 120.400 0.143 0.000 2.347 83 D HA 0.290 4.930 4.640 -0.000 0.000 0.235 83 D C 0.942 177.301 176.300 0.098 0.000 1.149 83 D CA -0.137 53.961 54.000 0.163 0.000 0.850 83 D CB 1.661 42.526 40.800 0.108 0.000 1.061 83 D HN 0.092 nan 8.370 nan 0.000 0.487 84 L N 1.348 122.620 121.223 0.082 0.000 2.858 84 L HA 0.251 4.591 4.340 -0.000 0.000 0.251 84 L C 1.539 178.459 176.870 0.084 0.000 1.149 84 L CA -0.233 54.680 54.840 0.121 0.000 0.955 84 L CB 0.238 42.459 42.059 0.269 0.000 1.289 84 L HN 0.590 nan 8.230 nan 0.000 0.542 85 G N 1.318 110.136 108.800 0.030 0.000 2.559 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.282 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.282 85 G C -0.072 174.845 174.900 0.030 0.000 1.177 85 G CA -0.137 44.987 45.100 0.040 0.000 0.960 85 G HN 0.303 nan 8.290 nan 0.000 0.540 86 N N -0.568 118.145 118.700 0.021 0.000 2.328 86 N HA 0.602 5.342 4.740 -0.000 0.000 0.299 86 N C -1.315 174.154 175.510 -0.069 0.000 1.179 86 N CA -0.306 52.756 53.050 0.019 0.000 0.793 86 N CB 2.646 41.149 38.487 0.028 0.000 1.366 86 N HN 0.437 nan 8.380 nan 0.000 0.493 87 V N 1.424 121.306 119.914 -0.054 0.000 2.443 87 V HA 0.263 4.382 4.120 -0.000 0.000 0.293 87 V C -0.424 175.675 176.094 0.009 0.000 1.021 87 V CA -0.549 61.664 62.300 -0.145 0.000 0.848 87 V CB 1.723 33.339 31.823 -0.346 0.000 0.998 87 V HN 0.645 nan 8.190 nan 0.000 0.424 88 T N 4.858 119.402 114.554 -0.016 0.000 2.727 88 T HA 0.588 4.938 4.350 -0.000 0.000 0.298 88 T C 0.352 175.079 174.700 0.045 0.000 0.942 88 T CA -0.125 61.994 62.100 0.032 0.000 0.997 88 T CB 1.143 70.010 68.868 -0.001 0.000 0.917 88 T HN 0.850 nan 8.240 nan 0.000 0.487 89 A N 3.852 126.744 122.820 0.119 0.000 2.388 89 A HA 0.536 4.856 4.320 -0.000 0.000 0.257 89 A C 0.563 178.180 177.584 0.055 0.000 1.095 89 A CA -0.841 51.245 52.037 0.081 0.000 0.791 89 A CB 0.243 19.318 19.000 0.125 0.000 1.029 89 A HN 0.873 nan 8.150 nan 0.000 0.489 90 D N 0.716 121.133 120.400 0.029 0.000 2.507 90 D HA 0.138 4.778 4.640 -0.000 0.000 0.280 90 D C 0.995 177.310 176.300 0.025 0.000 1.219 90 D CA -0.192 53.820 54.000 0.021 0.000 1.085 90 D CB 0.242 41.047 40.800 0.008 0.000 1.134 90 D HN 0.512 nan 8.370 nan 0.000 0.583 91 K N -1.077 119.333 120.400 0.017 0.000 2.360 91 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 91 K C 0.124 176.734 176.600 0.017 0.000 1.046 91 K CA 1.131 57.429 56.287 0.018 0.000 0.945 91 K CB -0.208 32.300 32.500 0.012 0.000 0.750 91 K HN 0.237 nan 8.250 nan 0.000 0.464 92 D N 0.178 120.586 120.400 0.014 0.000 2.349 92 D HA 0.066 4.706 4.640 -0.000 0.000 0.214 92 D C 1.155 177.462 176.300 0.011 0.000 1.063 92 D CA 0.842 54.849 54.000 0.011 0.000 0.847 92 D CB 0.857 41.660 40.800 0.006 0.000 0.933 92 D HN 0.488 nan 8.370 nan 0.000 0.513 93 G N 0.611 109.421 108.800 0.017 0.000 2.176 93 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 93 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 93 G C 0.373 175.272 174.900 -0.002 0.000 0.979 93 G CA 0.205 45.313 45.100 0.013 0.000 0.641 93 G HN 0.286 nan 8.290 nan 0.000 0.530 94 V N 1.088 121.001 119.914 -0.001 0.000 2.461 94 V HA 0.685 4.805 4.120 -0.000 0.000 0.275 94 V C 0.654 176.740 176.094 -0.012 0.000 1.047 94 V CA 0.154 62.448 62.300 -0.009 0.000 0.955 94 V CB 1.423 33.242 31.823 -0.007 0.000 0.988 94 V HN 1.267 nan 8.190 nan 0.000 0.471 95 A N 3.717 126.520 122.820 -0.027 0.000 2.323 95 A HA 0.541 4.861 4.320 -0.000 0.000 0.305 95 A C -0.483 177.065 177.584 -0.060 0.000 1.275 95 A CA -0.663 51.351 52.037 -0.039 0.000 0.804 95 A CB 0.317 19.289 19.000 -0.047 0.000 1.152 95 A HN 0.744 nan 8.150 nan 0.000 0.487 96 D N 2.135 122.502 120.400 -0.054 0.000 2.339 96 D HA 0.292 4.932 4.640 -0.000 0.000 0.256 96 D C -0.200 176.042 176.300 -0.095 0.000 1.214 96 D CA 0.487 54.452 54.000 -0.059 0.000 0.877 96 D CB 1.532 42.307 40.800 -0.041 0.000 1.111 96 D HN 0.193 nan 8.370 nan 0.000 0.478 97 V N 2.378 122.224 119.914 -0.114 0.000 2.383 97 V HA 0.325 4.444 4.120 -0.000 0.000 0.275 97 V C 0.389 176.404 176.094 -0.132 0.000 1.036 97 V CA -0.310 61.880 62.300 -0.182 0.000 0.889 97 V CB 1.399 33.075 31.823 -0.244 0.000 0.985 97 V HN 0.495 nan 8.190 nan 0.000 0.459 98 S N 6.823 122.444 115.700 -0.132 0.000 2.775 98 S HA 0.714 5.184 4.470 -0.000 0.000 0.277 98 S C -1.055 173.492 174.600 -0.089 0.000 1.156 98 S CA -0.462 57.683 58.200 -0.092 0.000 1.081 98 S CB 0.325 63.487 63.200 -0.063 0.000 1.054 98 S HN 0.541 nan 8.310 nan 0.000 0.482 99 I N 2.938 123.460 120.570 -0.079 0.000 2.828 99 I HA 0.566 4.736 4.170 -0.000 0.000 0.302 99 I C -0.483 175.621 176.117 -0.021 0.000 1.101 99 I CA -0.732 60.539 61.300 -0.049 0.000 1.031 99 I CB 2.441 40.420 38.000 -0.034 0.000 1.231 99 I HN 0.597 nan 8.210 nan 0.000 0.427 100 E N 3.203 123.403 120.200 -0.001 0.000 2.263 100 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 100 E C -1.973 174.647 176.600 0.033 0.000 0.884 100 E CA -0.506 55.903 56.400 0.016 0.000 0.766 100 E CB 2.232 31.938 29.700 0.009 0.000 1.196 100 E HN 0.593 nan 8.360 nan 0.000 0.416 101 D N 1.413 121.846 120.400 0.054 0.000 2.896 101 D HA 0.207 4.847 4.640 -0.000 0.000 0.241 101 D C -0.111 176.234 176.300 0.075 0.000 1.188 101 D CA -0.371 53.670 54.000 0.068 0.000 0.879 101 D CB 1.629 42.485 40.800 0.094 0.000 1.553 101 D HN 0.288 nan 8.370 nan 0.000 0.515 102 S N 1.043 116.780 115.700 0.061 0.000 2.539 102 S HA 0.090 4.559 4.470 -0.000 0.000 0.221 102 S C 1.316 175.953 174.600 0.062 0.000 0.987 102 S CA -0.223 58.009 58.200 0.053 0.000 0.929 102 S CB 0.456 63.673 63.200 0.029 0.000 0.832 102 S HN 0.303 nan 8.310 nan 0.000 0.492 103 V N 2.765 122.735 119.914 0.094 0.000 2.426 103 V HA 0.202 4.322 4.120 -0.000 0.000 0.242 103 V C 1.464 177.717 176.094 0.265 0.000 1.036 103 V CA 0.896 63.288 62.300 0.153 0.000 1.044 103 V CB -0.396 31.512 31.823 0.141 0.000 0.688 103 V HN 0.708 nan 8.190 nan 0.000 0.462 104 I N -1.323 119.376 120.570 0.215 0.000 3.269 104 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 104 I C 0.096 176.341 176.117 0.213 0.000 1.152 104 I CA 0.320 61.768 61.300 0.246 0.000 1.263 104 I CB 1.115 39.255 38.000 0.234 0.000 1.439 104 I HN 0.192 nan 8.210 nan 0.000 0.637 105 S N 2.079 117.909 115.700 0.216 0.000 2.552 105 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 105 S C -0.399 174.277 174.600 0.127 0.000 1.150 105 S CA -0.855 57.441 58.200 0.160 0.000 0.849 105 S CB 1.398 64.688 63.200 0.149 0.000 1.113 105 S HN 0.698 nan 8.310 nan 0.000 0.458 106 L N 3.036 124.315 121.223 0.093 0.000 2.728 106 L HA 0.416 4.756 4.340 -0.000 0.000 0.235 106 L C 0.336 177.229 176.870 0.038 0.000 1.197 106 L CA 0.082 54.951 54.840 0.048 0.000 0.992 106 L CB -0.401 41.691 42.059 0.054 0.000 1.263 106 L HN 0.756 nan 8.230 nan 0.000 0.484 107 S N -1.647 114.087 115.700 0.058 0.000 2.686 107 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 107 S C -0.332 174.312 174.600 0.073 0.000 1.060 107 S CA -0.092 58.138 58.200 0.050 0.000 0.845 107 S CB 1.120 64.342 63.200 0.036 0.000 1.086 107 S HN 0.508 nan 8.310 nan 0.000 0.461 108 G N 1.725 110.566 108.800 0.068 0.000 2.698 108 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.225 108 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.225 108 G C -0.008 174.972 174.900 0.134 0.000 1.345 108 G CA 0.432 45.581 45.100 0.083 0.000 0.871 108 G HN 0.922 nan 8.290 nan 0.000 0.540 109 D N -0.362 120.134 120.400 0.160 0.000 2.190 109 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 109 D C 1.643 178.159 176.300 0.359 0.000 0.992 109 D CA 1.700 55.840 54.000 0.233 0.000 0.854 109 D CB -0.157 40.798 40.800 0.259 0.000 0.936 109 D HN 0.626 nan 8.370 nan 0.000 0.462 110 H N -0.978 118.173 119.070 0.136 0.000 2.517 110 H HA 0.138 4.693 4.556 -0.000 0.000 0.282 110 H C 0.471 175.963 175.328 0.274 0.000 1.023 110 H CA -0.712 55.455 56.048 0.198 0.000 1.169 110 H CB 0.280 30.108 29.762 0.110 0.000 1.454 110 H HN 0.045 nan 8.280 nan 0.000 0.556 111 C N 2.618 122.080 119.300 0.271 0.000 2.523 111 C HA -0.037 4.423 4.460 -0.000 0.000 0.406 111 C C 2.010 177.028 174.990 0.046 0.000 1.449 111 C CA -0.025 59.071 59.018 0.130 0.000 1.588 111 C CB -1.461 26.315 27.740 0.059 0.000 2.514 111 C HN 0.653 nan 8.230 nan 0.000 0.606 112 I N 4.354 124.922 120.570 -0.005 0.000 3.976 112 I HA 0.404 4.574 4.170 -0.000 0.000 0.337 112 I C 0.297 176.290 176.117 -0.208 0.000 1.359 112 I CA -0.194 61.027 61.300 -0.131 0.000 1.098 112 I CB -0.308 37.671 38.000 -0.035 0.000 1.027 112 I HN 0.462 nan 8.210 nan 0.000 0.394 113 I N 3.533 124.002 120.570 -0.168 0.000 2.517 113 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 113 I C 1.383 177.408 176.117 -0.155 0.000 1.106 113 I CA 0.994 62.187 61.300 -0.178 0.000 1.402 113 I CB 0.729 38.651 38.000 -0.131 0.000 1.399 113 I HN 0.541 nan 8.210 nan 0.000 0.535 114 G N 5.004 113.710 108.800 -0.156 0.000 2.141 114 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 114 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 114 G C 0.312 175.127 174.900 -0.141 0.000 0.982 114 G CA -0.392 44.635 45.100 -0.123 0.000 0.662 114 G HN 0.577 nan 8.290 nan 0.000 0.527 115 R N -0.580 119.806 120.500 -0.190 0.000 2.797 115 R HA 0.700 5.040 4.340 -0.000 0.000 0.251 115 R C -0.550 175.668 176.300 -0.137 0.000 1.107 115 R CA -0.408 55.570 56.100 -0.203 0.000 1.084 115 R CB 0.940 31.032 30.300 -0.347 0.000 1.205 115 R HN 0.113 nan 8.270 nan 0.000 0.515 116 T N 1.949 116.449 114.554 -0.090 0.000 2.770 116 T HA 0.254 4.604 4.350 -0.000 0.000 0.283 116 T C -0.708 173.973 174.700 -0.032 0.000 0.988 116 T CA -0.596 61.468 62.100 -0.060 0.000 0.957 116 T CB 0.901 69.738 68.868 -0.052 0.000 0.930 116 T HN 0.178 nan 8.240 nan 0.000 0.443 117 L N 5.639 126.829 121.223 -0.056 0.000 2.331 117 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 117 L C -0.885 175.904 176.870 -0.134 0.000 1.106 117 L CA 0.051 54.839 54.840 -0.087 0.000 0.824 117 L CB 0.557 42.579 42.059 -0.061 0.000 1.142 117 L HN 0.426 nan 8.230 nan 0.000 0.443 118 V N 5.769 125.599 119.914 -0.139 0.000 2.638 118 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 118 V C -0.485 175.547 176.094 -0.103 0.000 1.052 118 V CA -0.825 61.374 62.300 -0.168 0.000 0.885 118 V CB 1.753 33.382 31.823 -0.323 0.000 0.999 118 V HN 0.569 nan 8.190 nan 0.000 0.424 119 V N 5.107 124.990 119.914 -0.051 0.000 2.439 119 V HA 0.514 4.634 4.120 -0.000 0.000 0.282 119 V C -0.073 176.062 176.094 0.068 0.000 1.039 119 V CA -0.044 62.348 62.300 0.154 0.000 0.913 119 V CB 0.962 32.893 31.823 0.181 0.000 0.983 119 V HN 0.905 nan 8.190 nan 0.000 0.460 120 H N 3.681 122.909 119.070 0.264 0.000 2.585 120 H HA 0.312 4.868 4.556 -0.000 0.000 0.338 120 H C 0.571 176.074 175.328 0.291 0.000 1.295 120 H CA -0.228 55.975 56.048 0.259 0.000 1.356 120 H CB 1.773 31.726 29.762 0.318 0.000 1.736 120 H HN 0.765 nan 8.280 nan 0.000 0.629 121 E N 0.593 121.015 120.200 0.371 0.000 2.112 121 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 121 E C -0.329 176.444 176.600 0.288 0.000 0.979 121 E CA 0.864 57.443 56.400 0.298 0.000 0.814 121 E CB 0.437 30.249 29.700 0.186 0.000 0.762 121 E HN 0.377 nan 8.360 nan 0.000 0.460 122 K N -0.203 120.323 120.400 0.211 0.000 2.340 122 K HA 0.521 4.841 4.320 -0.000 0.000 0.244 122 K C -0.751 175.874 176.600 0.040 0.000 0.973 122 K CA -0.645 55.676 56.287 0.058 0.000 0.828 122 K CB 1.850 34.382 32.500 0.053 0.000 1.226 122 K HN 0.030 nan 8.250 nan 0.000 0.437 123 A N 1.138 123.921 122.820 -0.062 0.000 2.547 123 A HA -0.027 4.292 4.320 -0.000 0.000 0.233 123 A C -0.296 177.331 177.584 0.072 0.000 1.067 123 A CA 0.328 52.359 52.037 -0.009 0.000 0.763 123 A CB 0.010 18.986 19.000 -0.040 0.000 1.007 123 A HN 0.711 nan 8.150 nan 0.000 0.506 124 D N 0.238 120.711 120.400 0.121 0.000 2.280 124 D HA 0.302 4.942 4.640 -0.000 0.000 0.236 124 D C 0.171 176.569 176.300 0.165 0.000 1.082 124 D CA -0.385 53.728 54.000 0.189 0.000 0.834 124 D CB 1.150 42.145 40.800 0.325 0.000 1.100 124 D HN 0.491 nan 8.370 nan 0.000 0.486 125 D N 3.762 124.252 120.400 0.149 0.000 2.324 125 D HA -0.016 4.623 4.640 -0.000 0.000 0.235 125 D C 1.122 177.511 176.300 0.149 0.000 1.095 125 D CA -0.085 53.985 54.000 0.116 0.000 0.871 125 D CB -0.532 40.313 40.800 0.076 0.000 0.906 125 D HN 0.548 nan 8.370 nan 0.000 0.522 126 L N -1.842 119.526 121.223 0.241 0.000 4.625 126 L HA -0.251 4.089 4.340 -0.000 0.000 0.428 126 L C 1.261 178.174 176.870 0.073 0.000 1.129 126 L CA 0.417 55.326 54.840 0.115 0.000 0.978 126 L CB -2.233 39.849 42.059 0.039 0.000 2.043 126 L HN 0.485 nan 8.230 nan 0.000 0.847 127 G N 0.084 109.040 108.800 0.261 0.000 2.140 127 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.211 127 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.211 127 G C 0.080 175.030 174.900 0.084 0.000 1.013 127 G CA 0.320 45.543 45.100 0.205 0.000 0.705 127 G HN 0.447 nan 8.290 nan 0.000 0.508 128 K N -0.186 120.259 120.400 0.074 0.000 3.146 128 K HA 0.513 4.833 4.320 -0.000 0.000 0.168 128 K C 1.094 177.714 176.600 0.033 0.000 1.075 128 K CA 0.124 56.435 56.287 0.039 0.000 0.843 128 K CB 0.960 33.476 32.500 0.028 0.000 1.002 128 K HN 0.363 nan 8.250 nan 0.000 0.597 129 G N -0.648 108.171 108.800 0.031 0.000 3.443 129 G HA2 0.301 4.261 3.960 -0.000 0.000 0.252 129 G HA3 0.301 4.261 3.960 -0.000 0.000 0.252 129 G C 0.814 175.722 174.900 0.014 0.000 1.015 129 G CA 0.133 45.245 45.100 0.021 0.000 0.891 129 G HN 0.493 nan 8.290 nan 0.000 0.510 130 G N 0.434 109.242 108.800 0.014 0.000 2.176 130 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 130 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 130 G C 0.214 175.117 174.900 0.006 0.000 0.979 130 G CA 0.578 45.683 45.100 0.009 0.000 0.641 130 G HN 1.122 nan 8.290 nan 0.000 0.530 131 N N -0.848 117.856 118.700 0.005 0.000 2.531 131 N HA 0.630 5.370 4.740 -0.000 0.000 0.290 131 N C 0.808 176.318 175.510 -0.001 0.000 1.257 131 N CA -0.493 52.557 53.050 0.001 0.000 0.863 131 N CB 0.700 39.186 38.487 -0.002 0.000 1.320 131 N HN -0.126 nan 8.380 nan 0.000 0.538 132 E N -0.159 120.037 120.200 -0.006 0.000 2.070 132 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 132 E C 0.736 177.323 176.600 -0.022 0.000 1.004 132 E CA 1.442 57.837 56.400 -0.010 0.000 0.805 132 E CB -0.083 29.610 29.700 -0.011 0.000 0.744 132 E HN 0.704 nan 8.360 nan 0.000 0.451 133 E N 0.211 120.392 120.200 -0.031 0.000 2.418 133 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 133 E C 1.823 178.378 176.600 -0.075 0.000 1.026 133 E CA 0.374 56.739 56.400 -0.058 0.000 0.862 133 E CB -0.079 29.591 29.700 -0.051 0.000 0.799 133 E HN 0.020 nan 8.360 nan 0.000 0.518 134 S N -1.701 113.979 115.700 -0.034 0.000 2.425 134 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 134 S C 1.967 176.586 174.600 0.032 0.000 1.024 134 S CA 1.344 59.539 58.200 -0.008 0.000 0.951 134 S CB -0.278 62.940 63.200 0.028 0.000 0.796 134 S HN 0.339 nan 8.310 nan 0.000 0.498 135 T N 0.591 115.159 114.554 0.023 0.000 2.962 135 T HA 0.072 4.422 4.350 -0.000 0.000 0.270 135 T C 1.582 176.329 174.700 0.078 0.000 1.088 135 T CA 1.253 63.383 62.100 0.050 0.000 1.127 135 T CB -0.058 68.825 68.868 0.024 0.000 0.883 135 T HN 0.411 nan 8.240 nan 0.000 0.493 136 K N -1.170 119.227 120.400 -0.004 0.000 2.286 136 K HA 0.176 4.496 4.320 -0.000 0.000 0.203 136 K C 2.004 178.428 176.600 -0.293 0.000 1.078 136 K CA 0.554 56.813 56.287 -0.047 0.000 0.957 136 K CB 0.179 32.623 32.500 -0.093 0.000 1.018 136 K HN -0.020 nan 8.250 nan 0.000 0.484 137 T N -0.965 113.333 114.554 -0.426 0.000 3.010 137 T HA 0.150 4.499 4.350 -0.000 0.000 0.257 137 T C 0.892 175.124 174.700 -0.779 0.000 1.020 137 T CA 0.690 62.385 62.100 -0.675 0.000 0.938 137 T CB 0.341 68.967 68.868 -0.402 0.000 1.049 137 T HN 0.469 nan 8.240 nan 0.000 0.522 138 G N 2.334 110.682 108.800 -0.752 0.000 2.180 138 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.263 138 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.263 138 G C 0.395 175.213 174.900 -0.137 0.000 0.989 138 G CA 0.654 45.521 45.100 -0.389 0.000 0.692 138 G HN 0.701 nan 8.290 nan 0.000 0.526 139 N N -2.298 116.303 118.700 -0.166 0.000 2.754 139 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 139 N C 1.496 176.983 175.510 -0.039 0.000 1.093 139 N CA 1.144 54.147 53.050 -0.077 0.000 0.699 139 N CB -1.137 37.332 38.487 -0.030 0.000 1.016 139 N HN 1.359 nan 8.380 nan 0.000 0.552 140 A N 0.109 122.876 122.820 -0.089 0.000 2.125 140 A HA 0.352 4.672 4.320 -0.000 0.000 0.219 140 A C 1.783 179.430 177.584 0.104 0.000 1.156 140 A CA 1.803 53.830 52.037 -0.016 0.000 0.671 140 A CB -0.515 18.319 19.000 -0.276 0.000 0.794 140 A HN 1.192 nan 8.150 nan 0.000 0.459 141 G N -0.900 107.946 108.800 0.076 0.000 2.553 141 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.242 141 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.242 141 G C 0.424 175.473 174.900 0.249 0.000 1.277 141 G CA 0.542 45.723 45.100 0.135 0.000 0.910 141 G HN 1.715 nan 8.290 nan 0.000 0.576 142 S N -0.390 115.430 115.700 0.199 0.000 2.640 142 S HA 0.645 5.115 4.470 -0.000 0.000 0.262 142 S C 0.415 175.103 174.600 0.147 0.000 1.232 142 S CA 0.119 58.419 58.200 0.166 0.000 0.988 142 S CB 1.019 64.269 63.200 0.085 0.000 1.034 142 S HN 0.859 nan 8.310 nan 0.000 0.569 143 R N 0.703 121.200 120.500 -0.004 0.000 2.280 143 R HA 0.336 4.676 4.340 -0.000 0.000 0.326 143 R C -0.039 176.199 176.300 -0.103 0.000 1.080 143 R CA -0.591 55.401 56.100 -0.179 0.000 1.002 143 R CB 0.459 30.619 30.300 -0.234 0.000 1.136 143 R HN 0.381 nan 8.270 nan 0.000 0.509 144 L N 1.643 122.825 121.223 -0.068 0.000 2.093 144 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 144 L C 0.754 177.591 176.870 -0.055 0.000 1.085 144 L CA 1.399 56.219 54.840 -0.033 0.000 0.755 144 L CB -0.380 41.672 42.059 -0.010 0.000 0.904 144 L HN 0.747 nan 8.230 nan 0.000 0.435 145 A N -2.653 120.116 122.820 -0.084 0.000 2.597 145 A HA 0.628 4.948 4.320 -0.000 0.000 0.292 145 A C -0.990 176.532 177.584 -0.104 0.000 1.057 145 A CA -0.342 51.650 52.037 -0.075 0.000 0.674 145 A CB 0.736 19.710 19.000 -0.044 0.000 1.278 145 A HN 0.211 nan 8.150 nan 0.000 0.416 146 c N -1.072 117.474 118.600 -0.091 0.000 3.314 146 c HA 1.066 5.636 4.570 -0.000 0.000 0.344 146 c C 0.074 174.122 174.090 -0.070 0.000 1.461 146 c CA -0.148 56.119 56.329 -0.104 0.000 1.249 146 c CB 1.169 43.588 42.510 -0.152 0.000 1.632 146 c HN 2.679 nan 8.230 nan 0.000 0.452 147 G N -0.212 108.547 108.800 -0.068 0.000 2.616 147 G HA2 0.596 4.556 3.960 -0.000 0.000 0.294 147 G HA3 0.596 4.556 3.960 -0.000 0.000 0.294 147 G C -1.535 173.330 174.900 -0.059 0.000 1.489 147 G CA -0.338 44.731 45.100 -0.052 0.000 0.836 147 G HN 1.378 nan 8.290 nan 0.000 0.527 148 V N 1.449 121.327 119.914 -0.060 0.000 2.686 148 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 148 V C 0.708 176.744 176.094 -0.098 0.000 1.055 148 V CA -0.314 61.941 62.300 -0.076 0.000 1.050 148 V CB 1.341 33.125 31.823 -0.066 0.000 0.984 148 V HN 0.563 nan 8.190 nan 0.000 0.482 149 I N 3.822 124.302 120.570 -0.149 0.000 2.337 149 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 149 I C 0.909 176.905 176.117 -0.202 0.000 1.046 149 I CA 0.515 61.671 61.300 -0.241 0.000 1.324 149 I CB 0.655 38.411 38.000 -0.407 0.000 1.409 149 I HN 0.770 nan 8.210 nan 0.000 0.494 150 G N 6.538 115.242 108.800 -0.160 0.000 2.511 150 G HA2 0.677 4.637 3.960 -0.000 0.000 0.318 150 G HA3 0.677 4.637 3.960 -0.000 0.000 0.318 150 G C -0.474 174.375 174.900 -0.085 0.000 1.210 150 G CA -0.816 44.221 45.100 -0.104 0.000 0.969 150 G HN 0.451 nan 8.290 nan 0.000 0.484 151 I N 1.090 121.627 120.570 -0.054 0.000 2.556 151 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 151 I C 0.861 176.979 176.117 0.002 0.000 1.114 151 I CA 0.032 61.315 61.300 -0.027 0.000 1.418 151 I CB 1.167 39.155 38.000 -0.020 0.000 1.394 151 I HN 0.508 nan 8.210 nan 0.000 0.552 152 A N 6.297 129.133 122.820 0.027 0.000 2.350 152 A HA 0.523 4.842 4.320 -0.000 0.000 0.318 152 A C -0.468 177.147 177.584 0.051 0.000 1.132 152 A CA -0.577 51.493 52.037 0.055 0.000 0.811 152 A CB 1.566 20.629 19.000 0.105 0.000 1.313 152 A HN 0.722 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.832 119.800 0.053 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481