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 3ecw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNRAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.029 19.000 0.049 0.000 0.831 2 T N 2.582 117.175 114.554 0.064 0.000 2.884 2 T HA 0.450 4.799 4.350 -0.001 0.000 0.298 2 T C -0.149 174.612 174.700 0.100 0.000 0.998 2 T CA 0.288 62.429 62.100 0.067 0.000 1.124 2 T CB 0.052 68.948 68.868 0.046 0.000 0.931 2 T HN 0.505 nan 8.240 nan 0.000 0.531 3 K N 2.158 122.615 120.400 0.095 0.000 2.371 3 K HA 0.752 5.071 4.320 -0.001 0.000 0.251 3 K C -0.809 175.842 176.600 0.086 0.000 0.934 3 K CA -0.729 55.634 56.287 0.126 0.000 0.798 3 K CB 2.207 34.781 32.500 0.123 0.000 1.204 3 K HN 0.670 nan 8.250 nan 0.000 0.427 4 A N 1.393 124.284 122.820 0.119 0.000 2.486 4 A HA 0.849 5.168 4.320 -0.001 0.000 0.289 4 A C -1.471 176.210 177.584 0.163 0.000 1.176 4 A CA -0.718 51.349 52.037 0.050 0.000 0.757 4 A CB 1.986 20.893 19.000 -0.156 0.000 1.337 4 A HN 0.403 nan 8.150 nan 0.000 0.423 5 V N -1.250 118.728 119.914 0.106 0.000 3.120 5 V HA 0.631 4.750 4.120 -0.001 0.000 0.303 5 V C -1.602 174.563 176.094 0.117 0.000 1.238 5 V CA -0.310 62.069 62.300 0.131 0.000 1.008 5 V CB 1.719 33.553 31.823 0.018 0.000 1.064 5 V HN 1.679 nan 8.190 nan 0.000 0.434 6 C N 5.665 125.063 119.300 0.163 0.000 2.481 6 C HA 0.790 5.249 4.460 -0.001 0.000 0.324 6 C C -0.851 174.166 174.990 0.045 0.000 1.170 6 C CA -0.318 58.761 59.018 0.101 0.000 1.361 6 C CB 0.742 28.598 27.740 0.194 0.000 1.977 6 C HN 0.832 nan 8.230 nan 0.000 0.459 7 V N 7.207 127.126 119.914 0.009 0.000 2.350 7 V HA 0.409 4.529 4.120 -0.001 0.000 0.276 7 V C -0.290 175.799 176.094 -0.009 0.000 1.028 7 V CA -0.453 61.844 62.300 -0.005 0.000 0.860 7 V CB 1.041 32.856 31.823 -0.013 0.000 0.990 7 V HN 0.660 nan 8.190 nan 0.000 0.453 8 L N 6.261 127.479 121.223 -0.007 0.000 2.290 8 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 8 L C 0.220 177.074 176.870 -0.026 0.000 1.078 8 L CA 0.266 55.096 54.840 -0.017 0.000 0.815 8 L CB 0.496 42.554 42.059 -0.001 0.000 1.162 8 L HN 0.621 nan 8.230 nan 0.000 0.435 9 K N 1.247 121.626 120.400 -0.035 0.000 2.532 9 K HA 0.855 5.174 4.320 -0.001 0.000 0.265 9 K C -0.444 176.130 176.600 -0.043 0.000 0.948 9 K CA -0.845 55.421 56.287 -0.035 0.000 0.842 9 K CB 2.828 35.310 32.500 -0.029 0.000 1.392 9 K HN 0.720 nan 8.250 nan 0.000 0.436 10 G N -0.149 108.627 108.800 -0.040 0.000 2.706 10 G HA2 0.152 4.112 3.960 -0.001 0.000 0.307 10 G HA3 0.152 4.112 3.960 -0.001 0.000 0.307 10 G C -0.736 174.145 174.900 -0.031 0.000 1.307 10 G CA -0.453 44.622 45.100 -0.042 0.000 0.790 10 G HN 0.514 nan 8.290 nan 0.000 0.503 11 D N -0.231 120.152 120.400 -0.028 0.000 2.355 11 D HA 0.133 4.772 4.640 -0.001 0.000 0.218 11 D C 1.448 177.738 176.300 -0.017 0.000 1.004 11 D CA 0.997 54.986 54.000 -0.020 0.000 0.880 11 D CB 0.650 41.441 40.800 -0.016 0.000 0.911 11 D HN 0.414 nan 8.370 nan 0.000 0.528 12 G N 1.090 109.878 108.800 -0.020 0.000 2.890 12 G HA2 0.299 4.259 3.960 -0.001 0.000 0.189 12 G HA3 0.299 4.259 3.960 -0.001 0.000 0.189 12 G C -1.669 173.219 174.900 -0.020 0.000 1.342 12 G CA -0.474 44.615 45.100 -0.017 0.000 1.026 12 G HN -0.091 nan 8.290 nan 0.000 0.579 13 P HA 0.167 nan 4.420 nan 0.000 0.261 13 P C 0.076 177.358 177.300 -0.030 0.000 1.268 13 P CA -0.057 63.030 63.100 -0.022 0.000 0.833 13 P CB 0.420 32.110 31.700 -0.017 0.000 1.231 14 V N 2.031 121.921 119.914 -0.040 0.000 2.446 14 V HA 0.036 4.155 4.120 -0.001 0.000 0.276 14 V C 0.481 176.550 176.094 -0.042 0.000 1.030 14 V CA 0.629 62.897 62.300 -0.053 0.000 1.033 14 V CB -0.269 31.509 31.823 -0.075 0.000 0.993 14 V HN 0.201 nan 8.190 nan 0.000 0.477 15 Q N 2.989 122.768 119.800 -0.036 0.000 2.397 15 Q HA 0.819 5.159 4.340 -0.001 0.000 0.275 15 Q C -0.084 175.902 176.000 -0.024 0.000 1.090 15 Q CA -0.726 55.060 55.803 -0.027 0.000 0.809 15 Q CB 2.873 31.597 28.738 -0.023 0.000 1.362 15 Q HN 0.870 nan 8.270 nan 0.000 0.431 16 G N 0.993 109.783 108.800 -0.017 0.000 2.667 16 G HA2 0.574 4.533 3.960 -0.001 0.000 0.294 16 G HA3 0.574 4.533 3.960 -0.001 0.000 0.294 16 G C -1.563 173.327 174.900 -0.016 0.000 1.467 16 G CA -0.586 44.506 45.100 -0.014 0.000 0.852 16 G HN 0.452 nan 8.290 nan 0.000 0.521 17 I N 1.609 122.159 120.570 -0.034 0.000 2.433 17 I HA 0.516 4.685 4.170 -0.001 0.000 0.292 17 I C -0.719 175.331 176.117 -0.112 0.000 1.001 17 I CA -0.976 60.288 61.300 -0.059 0.000 1.119 17 I CB 2.005 39.964 38.000 -0.069 0.000 1.289 17 I HN 0.132 nan 8.210 nan 0.000 0.438 18 I N 5.205 125.699 120.570 -0.126 0.000 2.533 18 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 18 I C -0.689 175.204 176.117 -0.374 0.000 1.056 18 I CA -0.623 60.530 61.300 -0.245 0.000 1.057 18 I CB 1.782 39.737 38.000 -0.075 0.000 1.240 18 I HN 0.559 nan 8.210 nan 0.000 0.423 19 N N 5.216 123.441 118.700 -0.792 0.000 2.319 19 N HA 0.664 5.403 4.740 -0.001 0.000 0.305 19 N C -1.369 173.580 175.510 -0.935 0.000 1.103 19 N CA -0.297 52.210 53.050 -0.906 0.000 0.815 19 N CB 2.622 40.005 38.487 -1.840 0.000 1.288 19 N HN 0.240 nan 8.380 nan 0.000 0.493 20 F N 0.155 119.943 119.950 -0.271 0.000 2.565 20 F HA 0.394 4.920 4.527 -0.003 0.000 0.313 20 F C 0.214 176.135 175.800 0.200 0.000 1.091 20 F CA -0.714 57.320 58.000 0.056 0.000 0.915 20 F CB 2.210 41.228 39.000 0.031 0.000 1.208 20 F HN 0.343 nan 8.300 nan 0.000 0.453 21 E N 2.085 122.578 120.200 0.488 0.000 2.307 21 E HA 0.268 4.618 4.350 -0.001 0.000 0.280 21 E C -1.802 174.949 176.600 0.252 0.000 0.900 21 E CA -0.588 56.035 56.400 0.372 0.000 0.790 21 E CB 1.718 31.681 29.700 0.438 0.000 1.261 21 E HN 0.697 nan 8.360 nan 0.000 0.405 22 Q N 5.171 125.081 119.800 0.184 0.000 2.490 22 Q HA 0.256 4.596 4.340 -0.001 0.000 0.255 22 Q C 0.055 176.113 176.000 0.097 0.000 0.997 22 Q CA -0.508 55.375 55.803 0.134 0.000 0.709 22 Q CB 0.862 29.676 28.738 0.128 0.000 1.255 22 Q HN 0.493 nan 8.270 nan 0.000 0.486 23 K N 1.275 121.723 120.400 0.079 0.000 2.209 23 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 23 K C 0.322 176.950 176.600 0.047 0.000 1.048 23 K CA 1.084 57.406 56.287 0.058 0.000 0.940 23 K CB 0.373 32.898 32.500 0.042 0.000 0.729 23 K HN 0.657 nan 8.250 nan 0.000 0.451 24 E N -0.765 119.463 120.200 0.047 0.000 2.383 24 E HA 0.101 4.451 4.350 -0.001 0.000 0.275 24 E C 0.338 176.964 176.600 0.042 0.000 0.918 24 E CA -0.231 56.193 56.400 0.039 0.000 0.764 24 E CB 1.535 31.253 29.700 0.030 0.000 1.252 24 E HN -0.118 nan 8.360 nan 0.000 0.449 25 S N 2.394 118.115 115.700 0.034 0.000 2.368 25 S HA -0.282 4.187 4.470 -0.001 0.000 0.226 25 S C 1.316 175.937 174.600 0.035 0.000 1.044 25 S CA 2.178 60.398 58.200 0.033 0.000 1.062 25 S CB -0.833 62.380 63.200 0.022 0.000 0.931 25 S HN 0.701 nan 8.310 nan 0.000 0.440 26 N N 2.143 120.860 118.700 0.028 0.000 2.512 26 N HA 0.096 4.835 4.740 -0.001 0.000 0.183 26 N C 0.900 176.433 175.510 0.039 0.000 1.073 26 N CA 0.832 53.898 53.050 0.027 0.000 0.911 26 N CB -0.952 37.546 38.487 0.018 0.000 0.964 26 N HN 0.544 nan 8.380 nan 0.000 0.447 27 G N 1.285 110.112 108.800 0.045 0.000 2.557 27 G HA2 0.412 4.372 3.960 -0.001 0.000 0.292 27 G HA3 0.412 4.372 3.960 -0.001 0.000 0.292 27 G C -2.659 172.281 174.900 0.068 0.000 1.237 27 G CA -1.150 43.980 45.100 0.050 0.000 0.978 27 G HN 0.111 nan 8.290 nan 0.000 0.498 28 P HA 0.255 nan 4.420 nan 0.000 0.278 28 P C -0.484 176.882 177.300 0.111 0.000 1.238 28 P CA -0.297 62.855 63.100 0.086 0.000 0.794 28 P CB 1.646 33.387 31.700 0.067 0.000 0.955 29 V N 4.139 124.141 119.914 0.146 0.000 2.432 29 V HA 0.171 4.291 4.120 -0.001 0.000 0.271 29 V C 1.002 177.215 176.094 0.199 0.000 1.046 29 V CA -0.287 62.134 62.300 0.201 0.000 0.945 29 V CB 0.324 32.303 31.823 0.260 0.000 0.992 29 V HN 0.459 nan 8.190 nan 0.000 0.471 30 K N 3.378 123.904 120.400 0.211 0.000 2.297 30 K HA 0.533 4.852 4.320 -0.001 0.000 0.286 30 K C -0.737 176.079 176.600 0.360 0.000 1.053 30 K CA -0.150 56.259 56.287 0.203 0.000 0.940 30 K CB 1.708 34.265 32.500 0.096 0.000 1.019 30 K HN 0.540 nan 8.250 nan 0.000 0.475 31 V N 5.253 125.343 119.914 0.292 0.000 2.638 31 V HA 0.765 4.884 4.120 -0.001 0.000 0.306 31 V C -2.070 174.182 176.094 0.263 0.000 1.052 31 V CA -0.473 61.912 62.300 0.141 0.000 0.885 31 V CB 0.891 32.572 31.823 -0.237 0.000 0.999 31 V HN 0.930 nan 8.190 nan 0.000 0.424 32 W N 4.605 125.788 121.300 -0.196 0.000 3.419 32 W HA 0.921 5.579 4.660 -0.003 0.000 0.298 32 W C -0.574 175.880 176.519 -0.109 0.000 1.260 32 W CA -0.026 57.242 57.345 -0.128 0.000 1.199 32 W CB 0.571 29.981 29.460 -0.084 0.000 1.349 32 W HN 1.202 nan 8.180 nan 0.000 0.557 33 G N 0.531 109.282 108.800 -0.082 0.000 2.392 33 G HA2 0.503 4.462 3.960 -0.001 0.000 0.260 33 G HA3 0.503 4.462 3.960 -0.001 0.000 0.260 33 G C -1.661 173.207 174.900 -0.054 0.000 1.226 33 G CA -0.190 44.817 45.100 -0.155 0.000 0.913 33 G HN 1.062 nan 8.290 nan 0.000 0.483 34 S N -1.069 114.597 115.700 -0.057 0.000 2.541 34 S HA 0.765 5.235 4.470 -0.001 0.000 0.271 34 S C -1.393 173.184 174.600 -0.038 0.000 1.133 34 S CA -0.648 57.527 58.200 -0.041 0.000 0.876 34 S CB 1.129 64.316 63.200 -0.022 0.000 1.105 34 S HN 0.711 nan 8.310 nan 0.000 0.470 35 I N 4.533 125.079 120.570 -0.041 0.000 2.499 35 I HA 0.475 4.644 4.170 -0.001 0.000 0.288 35 I C -0.162 175.930 176.117 -0.042 0.000 1.048 35 I CA -0.811 60.468 61.300 -0.036 0.000 1.062 35 I CB 2.030 40.010 38.000 -0.034 0.000 1.238 35 I HN 0.599 nan 8.210 nan 0.000 0.426 36 K N 3.357 123.735 120.400 -0.038 0.000 2.280 36 K HA 0.771 5.090 4.320 -0.001 0.000 0.234 36 K C 0.618 177.190 176.600 -0.046 0.000 1.028 36 K CA -0.143 56.123 56.287 -0.036 0.000 0.882 36 K CB 1.818 34.304 32.500 -0.023 0.000 1.194 36 K HN 0.760 nan 8.250 nan 0.000 0.458 37 G N -0.349 108.428 108.800 -0.038 0.000 2.159 37 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.256 37 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.256 37 G C -0.466 174.399 174.900 -0.058 0.000 0.977 37 G CA 0.081 45.157 45.100 -0.040 0.000 0.652 37 G HN 0.293 nan 8.290 nan 0.000 0.531 38 L N 1.719 122.893 121.223 -0.080 0.000 2.379 38 L HA 0.661 5.001 4.340 -0.001 0.000 0.269 38 L C 1.509 178.387 176.870 0.014 0.000 1.084 38 L CA -0.081 54.678 54.840 -0.135 0.000 0.802 38 L CB 1.061 42.980 42.059 -0.233 0.000 1.175 38 L HN 0.439 nan 8.230 nan 0.000 0.448 39 T N -0.630 113.996 114.554 0.119 0.000 2.913 39 T HA 0.198 4.547 4.350 -0.001 0.000 0.297 39 T C 0.284 175.130 174.700 0.244 0.000 1.029 39 T CA -0.725 61.477 62.100 0.170 0.000 1.104 39 T CB 0.418 69.386 68.868 0.166 0.000 0.964 39 T HN 0.583 nan 8.240 nan 0.000 0.532 40 E N 1.089 121.360 120.200 0.118 0.000 2.568 40 E HA 0.355 4.704 4.350 -0.001 0.000 0.262 40 E C 0.839 177.469 176.600 0.050 0.000 0.961 40 E CA 1.176 57.623 56.400 0.080 0.000 0.945 40 E CB -0.552 29.171 29.700 0.039 0.000 0.924 40 E HN 1.163 nan 8.360 nan 0.000 0.467 41 G N 2.071 110.886 108.800 0.026 0.000 2.352 41 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.324 41 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.324 41 G C -1.681 173.155 174.900 -0.107 0.000 1.249 41 G CA -0.589 44.474 45.100 -0.061 0.000 1.053 41 G HN 0.479 nan 8.290 nan 0.000 0.492 42 L N 1.614 122.703 121.223 -0.222 0.000 2.325 42 L HA 0.766 5.106 4.340 -0.001 0.000 0.279 42 L C 0.050 176.698 176.870 -0.370 0.000 1.054 42 L CA -0.700 54.040 54.840 -0.167 0.000 0.804 42 L CB 1.252 43.261 42.059 -0.083 0.000 1.200 42 L HN 0.683 nan 8.230 nan 0.000 0.436 43 H N 1.810 120.903 119.070 0.039 0.000 2.856 43 H HA 0.341 4.897 4.556 -0.001 0.000 0.355 43 H C -0.037 175.346 175.328 0.091 0.000 1.079 43 H CA -0.753 55.340 56.048 0.076 0.000 1.240 43 H CB 1.798 31.605 29.762 0.076 0.000 1.701 43 H HN 0.740 nan 8.280 nan 0.000 0.527 44 G N 1.486 110.407 108.800 0.203 0.000 2.321 44 G HA2 0.124 4.083 3.960 -0.001 0.000 0.237 44 G HA3 0.124 4.083 3.960 -0.001 0.000 0.237 44 G C -0.843 174.080 174.900 0.038 0.000 1.282 44 G CA 0.179 45.288 45.100 0.015 0.000 0.886 44 G HN 0.407 nan 8.290 nan 0.000 0.528 45 F N 2.823 122.524 119.950 -0.416 0.000 2.810 45 F HA 0.411 4.936 4.527 -0.003 0.000 0.373 45 F C -0.239 175.438 175.800 -0.205 0.000 1.174 45 F CA -0.930 56.967 58.000 -0.171 0.000 1.141 45 F CB 0.906 39.880 39.000 -0.044 0.000 1.420 45 F HN 0.583 nan 8.300 nan 0.000 0.518 46 H N 2.937 122.048 119.070 0.067 0.000 2.538 46 H HA 0.588 5.143 4.556 -0.002 0.000 0.353 46 H C -0.840 174.466 175.328 -0.035 0.000 1.109 46 H CA -1.400 54.639 56.048 -0.014 0.000 1.192 46 H CB 2.194 31.888 29.762 -0.114 0.000 1.555 46 H HN 0.167 nan 8.280 nan 0.000 0.518 47 V N 4.323 124.279 119.914 0.069 0.000 2.470 47 V HA 0.034 4.154 4.120 -0.001 0.000 0.276 47 V C 0.438 176.531 176.094 -0.001 0.000 1.040 47 V CA -0.102 62.235 62.300 0.061 0.000 1.008 47 V CB -0.224 31.645 31.823 0.077 0.000 0.990 47 V HN 0.766 nan 8.190 nan 0.000 0.477 48 H N 2.857 121.902 119.070 -0.042 0.000 2.544 48 H HA 0.246 4.803 4.556 0.001 0.000 0.342 48 H C 0.846 176.091 175.328 -0.138 0.000 1.185 48 H CA -0.488 55.530 56.048 -0.049 0.000 1.264 48 H CB 2.246 31.993 29.762 -0.024 0.000 1.607 48 H HN 0.723 nan 8.280 nan 0.000 0.550 49 E N 1.215 121.314 120.200 -0.168 0.000 2.107 49 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 49 E C -0.518 175.688 176.600 -0.656 0.000 0.982 49 E CA 0.881 56.964 56.400 -0.528 0.000 0.809 49 E CB 0.312 29.461 29.700 -0.919 0.000 0.756 49 E HN 0.240 nan 8.360 nan 0.000 0.459 50 F N -0.807 119.144 119.950 0.002 0.000 2.480 50 F HA 0.445 4.973 4.527 0.001 0.000 0.329 50 F C 0.968 176.738 175.800 -0.050 0.000 1.091 50 F CA -0.965 57.014 58.000 -0.036 0.000 0.972 50 F CB 1.804 40.799 39.000 -0.010 0.000 1.150 50 F HN -0.143 nan 8.300 nan 0.000 0.467 51 G N 0.824 109.693 108.800 0.116 0.000 3.530 51 G HA2 0.062 4.022 3.960 -0.001 0.000 0.269 51 G HA3 0.062 4.022 3.960 -0.001 0.000 0.269 51 G C -0.679 174.246 174.900 0.042 0.000 1.314 51 G CA -0.084 45.034 45.100 0.030 0.000 1.441 51 G HN 0.481 nan 8.290 nan 0.000 0.595 52 D N 0.126 120.576 120.400 0.083 0.000 2.303 52 D HA 0.188 4.828 4.640 -0.001 0.000 0.236 52 D C 0.174 176.487 176.300 0.022 0.000 1.068 52 D CA -0.687 53.336 54.000 0.039 0.000 0.830 52 D CB 1.314 42.130 40.800 0.026 0.000 1.109 52 D HN 0.070 nan 8.370 nan 0.000 0.496 53 N N 2.839 121.538 118.700 -0.002 0.000 2.241 53 N HA 0.097 4.837 4.740 -0.001 0.000 0.238 53 N C 1.207 176.708 175.510 -0.014 0.000 1.244 53 N CA -0.237 52.806 53.050 -0.012 0.000 0.880 53 N CB 0.226 38.701 38.487 -0.020 0.000 1.179 53 N HN 0.281 nan 8.380 nan 0.000 0.513 54 R N -0.015 120.477 120.500 -0.014 0.000 2.103 54 R HA -0.034 4.305 4.340 -0.001 0.000 0.242 54 R C 0.305 176.596 176.300 -0.015 0.000 1.142 54 R CA 1.783 57.873 56.100 -0.017 0.000 0.960 54 R CB -0.025 30.262 30.300 -0.022 0.000 0.858 54 R HN 0.227 nan 8.270 nan 0.000 0.439 55 A N -0.192 122.621 122.820 -0.011 0.000 2.855 55 A HA 0.473 4.793 4.320 -0.001 0.000 0.301 55 A C 0.212 177.791 177.584 -0.010 0.000 1.076 55 A CA 0.209 52.240 52.037 -0.009 0.000 1.004 55 A CB 0.266 19.263 19.000 -0.006 0.000 1.152 55 A HN 0.559 nan 8.150 nan 0.000 0.531 56 G N -1.011 107.780 108.800 -0.015 0.000 2.593 56 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.237 56 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.237 56 G C 0.944 175.826 174.900 -0.030 0.000 1.312 56 G CA -0.215 44.871 45.100 -0.023 0.000 0.896 56 G HN 0.763 nan 8.290 nan 0.000 0.574 57 c N -0.023 118.548 118.600 -0.049 0.000 2.419 57 c HA 0.062 4.631 4.570 -0.001 0.000 0.281 57 c C 3.169 177.220 174.090 -0.065 0.000 1.336 57 c CA 1.927 58.207 56.329 -0.081 0.000 1.770 57 c CB -1.621 40.812 42.510 -0.129 0.000 1.929 57 c HN 0.877 nan 8.230 nan 0.000 0.509 58 T N 1.466 116.005 114.554 -0.025 0.000 2.699 58 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 58 T C 1.889 176.616 174.700 0.045 0.000 1.036 58 T CA 2.190 64.298 62.100 0.014 0.000 1.147 58 T CB -0.309 68.571 68.868 0.020 0.000 0.862 58 T HN 0.667 nan 8.240 nan 0.000 0.446 59 S N 1.538 117.259 115.700 0.036 0.000 2.465 59 S HA -0.025 4.445 4.470 -0.001 0.000 0.241 59 S C 2.437 177.122 174.600 0.140 0.000 1.000 59 S CA 0.706 58.943 58.200 0.061 0.000 0.964 59 S CB -0.462 62.752 63.200 0.023 0.000 0.763 59 S HN 0.607 nan 8.310 nan 0.000 0.512 60 A N 1.459 124.349 122.820 0.117 0.000 2.024 60 A HA 0.332 4.651 4.320 -0.001 0.000 0.220 60 A C 1.700 179.448 177.584 0.274 0.000 1.164 60 A CA 1.290 53.422 52.037 0.159 0.000 0.643 60 A CB -1.301 17.709 19.000 0.017 0.000 0.806 60 A HN 0.954 nan 8.150 nan 0.000 0.451 61 G N -0.931 108.035 108.800 0.277 0.000 2.539 61 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.256 61 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.256 61 G C -2.293 172.782 174.900 0.292 0.000 1.233 61 G CA 0.043 45.326 45.100 0.305 0.000 0.936 61 G HN 0.663 nan 8.290 nan 0.000 0.571 62 P HA 0.272 nan 4.420 nan 0.000 0.279 62 P C -0.065 177.259 177.300 0.040 0.000 1.276 62 P CA -0.519 62.675 63.100 0.156 0.000 0.801 62 P CB 0.384 32.111 31.700 0.045 0.000 1.127 63 H N -0.461 118.439 119.070 -0.284 0.000 3.092 63 H HA -0.092 4.462 4.556 -0.003 0.000 0.332 63 H C -0.174 175.015 175.328 -0.232 0.000 1.029 63 H CA 0.141 55.950 56.048 -0.397 0.000 1.376 63 H CB 0.082 29.695 29.762 -0.248 0.000 1.329 63 H HN 0.312 nan 8.280 nan 0.000 0.598 64 F N 3.941 123.753 119.950 -0.230 0.000 2.438 64 F HA 0.091 4.621 4.527 0.005 0.000 0.360 64 F C 0.002 175.694 175.800 -0.180 0.000 1.118 64 F CA -0.876 56.998 58.000 -0.209 0.000 1.164 64 F CB -0.059 38.837 39.000 -0.174 0.000 1.131 64 F HN 0.410 nan 8.300 nan 0.000 0.527 65 N N 8.074 126.440 118.700 -0.556 0.000 2.711 65 N HA 0.339 5.079 4.740 -0.001 0.000 0.263 65 N C -2.180 173.038 175.510 -0.486 0.000 1.667 65 N CA -1.638 51.075 53.050 -0.561 0.000 0.785 65 N CB 0.706 38.797 38.487 -0.660 0.000 1.231 65 N HN 0.229 nan 8.380 nan 0.000 0.503 66 P HA -0.035 nan 4.420 nan 0.000 0.219 66 P C 1.014 178.207 177.300 -0.178 0.000 1.150 66 P CA 0.764 63.665 63.100 -0.332 0.000 0.814 66 P CB 0.584 32.103 31.700 -0.300 0.000 0.787 67 L N -0.841 120.267 121.223 -0.191 0.000 2.591 67 L HA 0.107 4.446 4.340 -0.001 0.000 0.228 67 L C 0.420 177.244 176.870 -0.076 0.000 1.133 67 L CA 0.107 54.896 54.840 -0.086 0.000 0.880 67 L CB -0.734 41.296 42.059 -0.049 0.000 1.033 67 L HN -0.108 nan 8.230 nan 0.000 0.450 68 S N 0.219 115.851 115.700 -0.114 0.000 3.682 68 S HA -0.191 4.278 4.470 -0.001 0.000 0.354 68 S C 0.551 175.126 174.600 -0.043 0.000 1.034 68 S CA 0.623 58.770 58.200 -0.089 0.000 1.084 68 S CB -1.111 62.054 63.200 -0.059 0.000 0.903 68 S HN 0.492 nan 8.310 nan 0.000 0.470 69 R N 0.625 121.116 120.500 -0.015 0.000 2.541 69 R HA 0.543 4.883 4.340 -0.001 0.000 0.263 69 R C 0.499 176.874 176.300 0.124 0.000 1.112 69 R CA -0.607 55.518 56.100 0.042 0.000 1.170 69 R CB 0.622 30.939 30.300 0.028 0.000 1.167 69 R HN 0.163 nan 8.270 nan 0.000 0.582 70 K N 0.274 120.716 120.400 0.069 0.000 2.098 70 K HA 0.077 4.396 4.320 -0.001 0.000 0.257 70 K C -0.492 176.072 176.600 -0.059 0.000 0.999 70 K CA -0.435 55.891 56.287 0.065 0.000 0.924 70 K CB 0.651 33.155 32.500 0.005 0.000 1.028 70 K HN 0.439 nan 8.250 nan 0.000 0.466 71 H N 0.000 118.903 119.070 -0.278 0.000 3.004 71 H HA 0.195 4.753 4.556 0.004 0.000 0.316 71 H C 0.097 175.241 175.328 -0.307 0.000 1.014 71 H CA 0.985 56.657 56.048 -0.626 0.000 1.454 71 H CB 0.295 29.731 29.762 -0.543 0.000 1.472 71 H HN 0.648 nan 8.280 nan 0.000 0.571 72 G N 2.399 110.687 108.800 -0.854 0.000 3.183 72 G HA2 0.522 4.481 3.960 -0.001 0.000 0.247 72 G HA3 0.522 4.481 3.960 -0.001 0.000 0.247 72 G C -0.182 174.376 174.900 -0.570 0.000 1.211 72 G CA -0.470 44.278 45.100 -0.587 0.000 0.835 72 G HN 0.881 nan 8.290 nan 0.000 0.604 73 G N -0.800 107.846 108.800 -0.255 0.000 2.488 73 G HA2 0.567 4.526 3.960 -0.001 0.000 0.318 73 G HA3 0.567 4.526 3.960 -0.001 0.000 0.318 73 G C -1.199 173.650 174.900 -0.084 0.000 1.188 73 G CA -0.933 44.091 45.100 -0.125 0.000 0.944 73 G HN 0.298 nan 8.290 nan 0.000 0.495 74 P HA -0.070 nan 4.420 nan 0.000 0.220 74 P C 1.213 178.515 177.300 0.004 0.000 1.148 74 P CA 1.168 64.277 63.100 0.015 0.000 0.803 74 P CB 0.372 32.108 31.700 0.060 0.000 0.782 75 K N -0.814 119.584 120.400 -0.004 0.000 2.243 75 K HA 0.010 4.329 4.320 -0.001 0.000 0.201 75 K C 0.389 176.979 176.600 -0.015 0.000 1.051 75 K CA 0.213 56.498 56.287 -0.003 0.000 0.970 75 K CB -0.180 32.319 32.500 -0.002 0.000 0.755 75 K HN 0.179 nan 8.250 nan 0.000 0.465 76 D N 1.032 121.411 120.400 -0.035 0.000 2.399 76 D HA -0.069 4.570 4.640 -0.001 0.000 0.241 76 D C 0.972 177.249 176.300 -0.038 0.000 1.133 76 D CA 0.324 54.297 54.000 -0.046 0.000 0.890 76 D CB 1.291 42.043 40.800 -0.079 0.000 1.201 76 D HN 0.098 nan 8.370 nan 0.000 0.432 77 E N 0.970 121.151 120.200 -0.030 0.000 2.112 77 E HA -0.161 4.189 4.350 -0.001 0.000 0.190 77 E C 0.086 176.668 176.600 -0.031 0.000 0.979 77 E CA 0.791 57.179 56.400 -0.021 0.000 0.814 77 E CB 0.191 29.884 29.700 -0.011 0.000 0.762 77 E HN 0.257 nan 8.360 nan 0.000 0.460 78 E N 0.912 121.085 120.200 -0.045 0.000 2.052 78 E HA 0.235 4.585 4.350 -0.001 0.000 0.283 78 E C -0.843 175.697 176.600 -0.101 0.000 1.071 78 E CA -0.220 56.147 56.400 -0.055 0.000 0.851 78 E CB 0.224 29.895 29.700 -0.048 0.000 1.066 78 E HN 0.313 nan 8.360 nan 0.000 0.396 79 R N 1.883 122.326 120.500 -0.096 0.000 2.765 79 R HA 0.349 4.689 4.340 -0.001 0.000 0.277 79 R C -1.053 175.213 176.300 -0.058 0.000 1.028 79 R CA -0.875 55.123 56.100 -0.169 0.000 0.860 79 R CB 0.549 30.759 30.300 -0.150 0.000 1.270 79 R HN 0.436 nan 8.270 nan 0.000 0.484 80 H N 0.110 119.118 119.070 -0.104 0.000 2.551 80 H HA 0.159 4.714 4.556 -0.002 0.000 0.358 80 H C 1.128 176.353 175.328 -0.170 0.000 1.151 80 H CA -0.737 55.233 56.048 -0.130 0.000 1.374 80 H CB 1.774 31.512 29.762 -0.040 0.000 1.473 80 H HN 0.301 nan 8.280 nan 0.000 0.574 81 V N 2.424 122.222 119.914 -0.193 0.000 2.278 81 V HA -0.278 3.841 4.120 -0.001 0.000 0.251 81 V C 2.263 178.334 176.094 -0.037 0.000 1.062 81 V CA 2.380 64.513 62.300 -0.278 0.000 1.038 81 V CB -0.746 30.689 31.823 -0.647 0.000 0.646 81 V HN 1.085 nan 8.190 nan 0.000 0.447 82 G N -0.611 108.209 108.800 0.033 0.000 3.155 82 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.213 82 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.213 82 G C 0.023 175.008 174.900 0.141 0.000 1.196 82 G CA -0.094 45.077 45.100 0.118 0.000 0.846 82 G HN 0.443 nan 8.290 nan 0.000 0.516 83 D N 0.764 121.247 120.400 0.138 0.000 2.483 83 D HA 0.222 4.862 4.640 -0.001 0.000 0.220 83 D C 1.208 177.625 176.300 0.194 0.000 1.173 83 D CA -0.107 53.996 54.000 0.173 0.000 0.964 83 D CB 1.070 41.848 40.800 -0.038 0.000 1.046 83 D HN 0.128 nan 8.370 nan 0.000 0.517 84 L N 0.981 122.375 121.223 0.285 0.000 2.628 84 L HA 0.238 4.577 4.340 -0.001 0.000 0.229 84 L C 1.619 178.653 176.870 0.273 0.000 1.137 84 L CA -0.142 54.862 54.840 0.273 0.000 0.909 84 L CB -0.226 42.040 42.059 0.344 0.000 1.137 84 L HN 0.521 nan 8.230 nan 0.000 0.470 85 G N 0.777 109.731 108.800 0.258 0.000 2.552 85 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.267 85 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.267 85 G C -0.217 174.787 174.900 0.173 0.000 1.174 85 G CA -0.320 44.895 45.100 0.193 0.000 0.955 85 G HN 0.285 nan 8.290 nan 0.000 0.546 86 N N -0.121 118.646 118.700 0.112 0.000 2.242 86 N HA 0.599 5.338 4.740 -0.001 0.000 0.292 86 N C -0.276 175.220 175.510 -0.024 0.000 1.125 86 N CA 0.256 53.349 53.050 0.072 0.000 0.783 86 N CB 2.610 41.129 38.487 0.052 0.000 1.558 86 N HN 1.322 nan 8.380 nan 0.000 0.472 87 V N -1.333 118.539 119.914 -0.070 0.000 2.850 87 V HA 0.758 4.877 4.120 -0.001 0.000 0.315 87 V C -0.057 176.022 176.094 -0.024 0.000 1.064 87 V CA -0.334 61.867 62.300 -0.165 0.000 0.979 87 V CB 1.680 33.275 31.823 -0.380 0.000 1.039 87 V HN 0.590 nan 8.190 nan 0.000 0.452 88 T N 3.183 117.717 114.554 -0.034 0.000 2.791 88 T HA 0.744 5.093 4.350 -0.001 0.000 0.288 88 T C 0.030 174.750 174.700 0.033 0.000 0.999 88 T CA 0.144 62.252 62.100 0.013 0.000 0.952 88 T CB 1.054 69.915 68.868 -0.011 0.000 0.938 88 T HN 1.324 nan 8.240 nan 0.000 0.444 89 A N 3.697 126.579 122.820 0.103 0.000 2.328 89 A HA 0.561 4.881 4.320 -0.001 0.000 0.284 89 A C 0.554 178.168 177.584 0.050 0.000 1.160 89 A CA -0.838 51.246 52.037 0.080 0.000 0.818 89 A CB 0.095 19.180 19.000 0.140 0.000 1.087 89 A HN 0.876 nan 8.150 nan 0.000 0.504 90 D N 2.025 122.439 120.400 0.024 0.000 2.356 90 D HA 0.004 4.643 4.640 -0.001 0.000 0.258 90 D C 1.235 177.548 176.300 0.022 0.000 1.279 90 D CA 0.096 54.106 54.000 0.016 0.000 1.016 90 D CB 0.418 41.222 40.800 0.006 0.000 1.107 90 D HN 0.526 nan 8.370 nan 0.000 0.544 91 K N -0.777 119.631 120.400 0.015 0.000 2.211 91 K HA -0.123 4.196 4.320 -0.001 0.000 0.203 91 K C 0.205 176.813 176.600 0.015 0.000 1.050 91 K CA 1.043 57.340 56.287 0.015 0.000 0.945 91 K CB -0.225 32.281 32.500 0.010 0.000 0.732 91 K HN 0.290 nan 8.250 nan 0.000 0.451 92 D N 1.041 121.447 120.400 0.011 0.000 2.336 92 D HA 0.051 4.690 4.640 -0.001 0.000 0.229 92 D C 0.813 177.118 176.300 0.008 0.000 1.061 92 D CA 0.890 54.895 54.000 0.008 0.000 0.875 92 D CB 0.382 41.184 40.800 0.004 0.000 0.904 92 D HN 0.561 nan 8.370 nan 0.000 0.525 93 G N 0.561 109.370 108.800 0.015 0.000 2.153 93 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.252 93 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.252 93 G C 0.347 175.245 174.900 -0.004 0.000 0.994 93 G CA 0.236 45.344 45.100 0.012 0.000 0.698 93 G HN 0.308 nan 8.290 nan 0.000 0.521 94 V N 0.441 120.354 119.914 -0.002 0.000 2.427 94 V HA 0.748 4.868 4.120 -0.001 0.000 0.286 94 V C 0.590 176.676 176.094 -0.014 0.000 1.034 94 V CA -0.118 62.175 62.300 -0.012 0.000 0.893 94 V CB 1.696 33.513 31.823 -0.010 0.000 0.982 94 V HN 1.123 nan 8.190 nan 0.000 0.452 95 A N 3.169 125.970 122.820 -0.031 0.000 2.394 95 A HA 0.482 4.801 4.320 -0.001 0.000 0.333 95 A C -0.235 177.310 177.584 -0.065 0.000 1.397 95 A CA -0.510 51.498 52.037 -0.048 0.000 0.884 95 A CB 0.096 19.057 19.000 -0.066 0.000 1.147 95 A HN 0.840 nan 8.150 nan 0.000 0.505 96 D N 2.278 122.648 120.400 -0.050 0.000 2.389 96 D HA 0.274 4.913 4.640 -0.001 0.000 0.263 96 D C -0.156 176.097 176.300 -0.079 0.000 1.255 96 D CA 0.731 54.704 54.000 -0.045 0.000 0.914 96 D CB 0.542 41.328 40.800 -0.024 0.000 1.116 96 D HN 0.198 nan 8.370 nan 0.000 0.502 97 V N 3.267 123.126 119.914 -0.091 0.000 2.394 97 V HA 0.506 4.625 4.120 -0.001 0.000 0.282 97 V C 0.264 176.346 176.094 -0.019 0.000 1.031 97 V CA -0.504 61.708 62.300 -0.147 0.000 0.881 97 V CB 1.461 33.108 31.823 -0.293 0.000 0.982 97 V HN 0.529 nan 8.190 nan 0.000 0.451 98 S N 5.002 120.686 115.700 -0.026 0.000 2.614 98 S HA 0.817 5.287 4.470 -0.001 0.000 0.275 98 S C -1.064 173.543 174.600 0.012 0.000 1.161 98 S CA -0.373 57.850 58.200 0.038 0.000 0.969 98 S CB 0.961 64.173 63.200 0.020 0.000 1.059 98 S HN 0.590 nan 8.310 nan 0.000 0.482 99 I N 2.511 123.112 120.570 0.051 0.000 2.787 99 I HA 0.366 4.535 4.170 -0.001 0.000 0.294 99 I C -0.910 175.256 176.117 0.081 0.000 1.365 99 I CA -0.496 60.841 61.300 0.060 0.000 1.029 99 I CB 2.518 40.574 38.000 0.093 0.000 1.313 99 I HN 0.509 nan 8.210 nan 0.000 0.431 100 E N 3.549 123.792 120.200 0.071 0.000 2.199 100 E HA 0.436 4.785 4.350 -0.001 0.000 0.265 100 E C -1.802 174.855 176.600 0.094 0.000 0.882 100 E CA -0.546 55.901 56.400 0.080 0.000 0.759 100 E CB 2.199 31.927 29.700 0.048 0.000 1.148 100 E HN 0.515 nan 8.360 nan 0.000 0.412 101 D N 1.394 121.867 120.400 0.122 0.000 2.498 101 D HA 0.292 4.932 4.640 -0.001 0.000 0.247 101 D C -0.436 175.934 176.300 0.117 0.000 1.070 101 D CA -0.391 53.682 54.000 0.121 0.000 0.842 101 D CB 1.791 42.682 40.800 0.151 0.000 1.361 101 D HN 0.215 nan 8.370 nan 0.000 0.484 102 S N 1.278 117.037 115.700 0.098 0.000 2.554 102 S HA 0.131 4.601 4.470 -0.001 0.000 0.226 102 S C 0.965 175.635 174.600 0.117 0.000 0.980 102 S CA -0.246 58.012 58.200 0.096 0.000 0.939 102 S CB 0.463 63.706 63.200 0.071 0.000 0.832 102 S HN 0.381 nan 8.310 nan 0.000 0.486 103 V N 1.513 121.502 119.914 0.125 0.000 2.840 103 V HA 0.294 4.414 4.120 -0.001 0.000 0.234 103 V C 1.004 177.203 176.094 0.175 0.000 1.159 103 V CA 0.019 62.403 62.300 0.140 0.000 1.194 103 V CB -0.316 31.540 31.823 0.054 0.000 0.971 103 V HN 0.543 nan 8.190 nan 0.000 0.494 104 I N 0.080 120.732 120.570 0.136 0.000 3.205 104 I HA 0.350 4.519 4.170 -0.001 0.000 0.287 104 I C 0.218 176.458 176.117 0.206 0.000 1.266 104 I CA 0.758 62.164 61.300 0.177 0.000 1.378 104 I CB 0.362 38.476 38.000 0.190 0.000 1.347 104 I HN 0.288 nan 8.210 nan 0.000 0.603 105 S N 3.015 118.835 115.700 0.201 0.000 2.671 105 S HA 0.546 5.015 4.470 -0.001 0.000 0.277 105 S C -0.046 174.610 174.600 0.095 0.000 1.165 105 S CA -0.957 57.335 58.200 0.153 0.000 0.822 105 S CB 1.606 64.897 63.200 0.152 0.000 1.150 105 S HN 0.725 nan 8.310 nan 0.000 0.479 106 L N 1.903 123.169 121.223 0.072 0.000 2.640 106 L HA 0.358 4.698 4.340 -0.001 0.000 0.230 106 L C 0.281 177.162 176.870 0.018 0.000 1.123 106 L CA 0.023 54.877 54.840 0.023 0.000 0.900 106 L CB 0.345 42.427 42.059 0.038 0.000 1.146 106 L HN 0.722 nan 8.230 nan 0.000 0.484 107 S N -1.464 114.258 115.700 0.037 0.000 2.618 107 S HA 0.868 5.337 4.470 -0.001 0.000 0.277 107 S C -0.135 174.490 174.600 0.042 0.000 1.138 107 S CA -0.183 58.034 58.200 0.029 0.000 0.844 107 S CB 2.612 65.826 63.200 0.025 0.000 1.127 107 S HN 0.280 nan 8.310 nan 0.000 0.474 108 G N 1.318 110.138 108.800 0.033 0.000 2.582 108 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.222 108 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.222 108 G C -0.273 174.665 174.900 0.063 0.000 1.311 108 G CA 0.270 45.388 45.100 0.030 0.000 0.915 108 G HN 0.689 nan 8.290 nan 0.000 0.528 109 D N -0.337 120.088 120.400 0.042 0.000 2.218 109 D HA -0.005 4.634 4.640 -0.001 0.000 0.204 109 D C 1.695 178.193 176.300 0.330 0.000 0.976 109 D CA 1.497 55.567 54.000 0.115 0.000 0.853 109 D CB -0.153 40.661 40.800 0.024 0.000 0.939 109 D HN 0.599 nan 8.370 nan 0.000 0.481 110 H N -1.218 117.942 119.070 0.150 0.000 2.505 110 H HA 0.209 4.761 4.556 -0.006 0.000 0.289 110 H C 0.236 175.714 175.328 0.251 0.000 1.052 110 H CA -0.824 55.362 56.048 0.230 0.000 1.156 110 H CB 0.431 30.267 29.762 0.124 0.000 1.507 110 H HN 0.024 nan 8.280 nan 0.000 0.548 111 C N 2.325 121.777 119.300 0.252 0.000 2.634 111 C HA 0.037 4.497 4.460 -0.001 0.000 0.418 111 C C 1.940 176.904 174.990 -0.044 0.000 1.373 111 C CA -0.155 58.913 59.018 0.084 0.000 1.756 111 C CB -1.292 26.462 27.740 0.023 0.000 2.589 111 C HN 0.684 nan 8.230 nan 0.000 0.602 112 I N 3.959 124.472 120.570 -0.096 0.000 3.976 112 I HA 0.389 4.559 4.170 -0.001 0.000 0.337 112 I C 0.329 176.275 176.117 -0.285 0.000 1.359 112 I CA -0.219 60.935 61.300 -0.244 0.000 1.098 112 I CB -0.339 37.547 38.000 -0.189 0.000 1.027 112 I HN 0.446 nan 8.210 nan 0.000 0.394 113 I N 3.404 123.843 120.570 -0.218 0.000 2.618 113 I HA 0.244 4.413 4.170 -0.001 0.000 0.284 113 I C 1.499 177.509 176.117 -0.178 0.000 1.146 113 I CA 1.328 62.508 61.300 -0.201 0.000 1.425 113 I CB 0.683 38.597 38.000 -0.142 0.000 1.383 113 I HN 0.520 nan 8.210 nan 0.000 0.562 114 G N 4.776 113.477 108.800 -0.165 0.000 2.176 114 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.253 114 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.253 114 G C 0.466 175.288 174.900 -0.131 0.000 0.979 114 G CA -0.286 44.739 45.100 -0.124 0.000 0.641 114 G HN 0.571 nan 8.290 nan 0.000 0.530 115 R N -0.497 119.886 120.500 -0.196 0.000 2.730 115 R HA 0.706 5.046 4.340 -0.001 0.000 0.228 115 R C -0.378 175.836 176.300 -0.143 0.000 1.312 115 R CA -0.252 55.724 56.100 -0.207 0.000 1.093 115 R CB 0.572 30.644 30.300 -0.381 0.000 1.583 115 R HN 0.128 nan 8.270 nan 0.000 0.535 116 T N 1.323 115.818 114.554 -0.098 0.000 2.823 116 T HA 0.343 4.692 4.350 -0.001 0.000 0.279 116 T C -0.893 173.780 174.700 -0.045 0.000 0.998 116 T CA -0.618 61.444 62.100 -0.062 0.000 0.994 116 T CB 1.309 70.156 68.868 -0.035 0.000 0.960 116 T HN 0.149 nan 8.240 nan 0.000 0.448 117 L N 4.348 125.529 121.223 -0.069 0.000 2.289 117 L HA 0.691 5.031 4.340 -0.001 0.000 0.285 117 L C -0.949 175.844 176.870 -0.128 0.000 1.049 117 L CA -0.188 54.593 54.840 -0.099 0.000 0.804 117 L CB 0.941 42.935 42.059 -0.108 0.000 1.195 117 L HN 0.435 nan 8.230 nan 0.000 0.428 118 V N 5.142 124.973 119.914 -0.139 0.000 2.735 118 V HA 0.554 4.674 4.120 -0.001 0.000 0.310 118 V C -0.740 175.240 176.094 -0.190 0.000 1.061 118 V CA -0.841 61.312 62.300 -0.244 0.000 0.913 118 V CB 1.951 33.465 31.823 -0.514 0.000 1.005 118 V HN 0.514 nan 8.190 nan 0.000 0.428 119 V N 4.170 123.977 119.914 -0.179 0.000 2.448 119 V HA 0.567 4.687 4.120 -0.001 0.000 0.295 119 V C -0.480 175.548 176.094 -0.110 0.000 1.025 119 V CA -0.200 62.096 62.300 -0.006 0.000 0.859 119 V CB 1.277 33.159 31.823 0.099 0.000 0.988 119 V HN 0.934 nan 8.190 nan 0.000 0.431 120 H N 3.449 122.577 119.070 0.097 0.000 2.559 120 H HA 0.325 4.881 4.556 -0.000 0.000 0.343 120 H C 0.687 176.135 175.328 0.199 0.000 1.209 120 H CA -0.096 56.031 56.048 0.130 0.000 1.287 120 H CB 1.980 31.845 29.762 0.171 0.000 1.650 120 H HN 0.790 nan 8.280 nan 0.000 0.567 121 E N 1.134 121.523 120.200 0.314 0.000 2.038 121 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 121 E C -0.314 176.477 176.600 0.319 0.000 1.000 121 E CA 1.443 58.007 56.400 0.273 0.000 0.803 121 E CB 0.335 30.145 29.700 0.184 0.000 0.750 121 E HN 0.412 nan 8.360 nan 0.000 0.448 122 K N -0.958 119.563 120.400 0.202 0.000 2.400 122 K HA 0.514 4.833 4.320 -0.001 0.000 0.246 122 K C -0.997 175.623 176.600 0.033 0.000 0.995 122 K CA -0.504 55.812 56.287 0.049 0.000 0.840 122 K CB 1.851 34.380 32.500 0.047 0.000 1.293 122 K HN 0.102 nan 8.250 nan 0.000 0.445 123 A N 1.428 124.220 122.820 -0.047 0.000 2.587 123 A HA -0.081 4.239 4.320 -0.001 0.000 0.235 123 A C -0.211 177.405 177.584 0.054 0.000 1.044 123 A CA 0.323 52.354 52.037 -0.009 0.000 0.754 123 A CB -0.220 18.764 19.000 -0.027 0.000 0.968 123 A HN 0.682 nan 8.150 nan 0.000 0.509 124 D N 1.605 122.066 120.400 0.101 0.000 2.358 124 D HA 0.151 4.790 4.640 -0.001 0.000 0.258 124 D C 0.750 177.127 176.300 0.127 0.000 1.223 124 D CA 0.122 54.221 54.000 0.164 0.000 0.886 124 D CB 0.770 41.753 40.800 0.305 0.000 1.120 124 D HN 0.541 nan 8.370 nan 0.000 0.482 125 D N 3.749 124.209 120.400 0.101 0.000 2.363 125 D HA -0.080 4.559 4.640 -0.001 0.000 0.226 125 D C 1.045 177.402 176.300 0.095 0.000 1.020 125 D CA 0.039 54.084 54.000 0.075 0.000 0.892 125 D CB -0.505 40.322 40.800 0.045 0.000 0.900 125 D HN 0.569 nan 8.370 nan 0.000 0.531 126 L N -1.718 119.615 121.223 0.185 0.000 3.938 126 L HA -0.165 4.175 4.340 -0.001 0.000 0.405 126 L C 1.309 178.188 176.870 0.015 0.000 1.202 126 L CA -0.019 54.880 54.840 0.099 0.000 0.920 126 L CB -2.282 39.793 42.059 0.026 0.000 2.054 126 L HN 0.350 nan 8.230 nan 0.000 0.815 127 G N -0.381 108.511 108.800 0.154 0.000 2.189 127 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.267 127 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.267 127 G C 0.483 175.397 174.900 0.022 0.000 0.975 127 G CA 0.838 45.980 45.100 0.070 0.000 0.644 127 G HN 0.505 nan 8.290 nan 0.000 0.537 128 K N 0.040 120.454 120.400 0.023 0.000 3.010 128 K HA 0.442 4.761 4.320 -0.001 0.000 0.211 128 K C 1.714 178.322 176.600 0.013 0.000 1.146 128 K CA 0.312 56.605 56.287 0.010 0.000 1.070 128 K CB 0.540 33.041 32.500 0.002 0.000 0.908 128 K HN 0.241 nan 8.250 nan 0.000 0.463 129 G N -0.393 108.417 108.800 0.016 0.000 2.762 129 G HA2 0.165 4.125 3.960 -0.001 0.000 0.209 129 G HA3 0.165 4.125 3.960 -0.001 0.000 0.209 129 G C 0.841 175.744 174.900 0.005 0.000 1.134 129 G CA 0.314 45.421 45.100 0.012 0.000 0.781 129 G HN 0.411 nan 8.290 nan 0.000 0.528 130 G N 0.182 108.985 108.800 0.004 0.000 2.164 130 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.212 130 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.212 130 G C -0.158 174.742 174.900 -0.001 0.000 1.031 130 G CA 0.276 45.377 45.100 0.001 0.000 0.730 130 G HN 1.121 nan 8.290 nan 0.000 0.501 131 N N -1.631 117.067 118.700 -0.003 0.000 2.774 131 N HA 0.516 5.255 4.740 -0.001 0.000 0.264 131 N C 0.627 176.131 175.510 -0.009 0.000 1.415 131 N CA -0.322 52.725 53.050 -0.006 0.000 0.815 131 N CB 0.595 39.078 38.487 -0.006 0.000 1.514 131 N HN 0.045 nan 8.380 nan 0.000 0.523 132 E N -0.478 119.715 120.200 -0.011 0.000 2.058 132 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 132 E C 0.831 177.416 176.600 -0.025 0.000 0.997 132 E CA 1.465 57.856 56.400 -0.015 0.000 0.801 132 E CB 0.035 29.727 29.700 -0.013 0.000 0.746 132 E HN 0.628 nan 8.360 nan 0.000 0.450 133 E N 0.115 120.296 120.200 -0.032 0.000 2.268 133 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 133 E C 1.823 178.375 176.600 -0.079 0.000 0.995 133 E CA 0.871 57.239 56.400 -0.054 0.000 0.836 133 E CB -0.341 29.334 29.700 -0.042 0.000 0.763 133 E HN 0.165 nan 8.360 nan 0.000 0.491 134 S N -1.414 114.258 115.700 -0.046 0.000 2.383 134 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 134 S C 1.833 176.437 174.600 0.006 0.000 1.030 134 S CA 1.818 60.004 58.200 -0.024 0.000 1.002 134 S CB -0.303 62.900 63.200 0.005 0.000 0.829 134 S HN 0.341 nan 8.310 nan 0.000 0.467 135 T N 0.302 114.853 114.554 -0.005 0.000 3.069 135 T HA 0.291 4.640 4.350 -0.001 0.000 0.252 135 T C 1.294 175.999 174.700 0.007 0.000 1.053 135 T CA -0.012 62.103 62.100 0.024 0.000 0.964 135 T CB 0.098 68.971 68.868 0.007 0.000 1.005 135 T HN 0.416 nan 8.240 nan 0.000 0.532 136 K N 0.450 120.803 120.400 -0.077 0.000 2.157 136 K HA 0.099 4.419 4.320 -0.001 0.000 0.207 136 K C 2.180 178.555 176.600 -0.375 0.000 1.030 136 K CA 1.196 57.406 56.287 -0.129 0.000 0.965 136 K CB 0.010 32.438 32.500 -0.120 0.000 0.877 136 K HN 0.233 nan 8.250 nan 0.000 0.460 137 T N -3.254 111.003 114.554 -0.494 0.000 2.975 137 T HA 0.243 4.593 4.350 -0.001 0.000 0.257 137 T C 1.341 175.538 174.700 -0.838 0.000 1.003 137 T CA 0.419 62.077 62.100 -0.736 0.000 0.932 137 T CB 0.914 69.569 68.868 -0.356 0.000 1.087 137 T HN 0.377 nan 8.240 nan 0.000 0.512 138 G N 2.499 110.906 108.800 -0.654 0.000 2.168 138 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.263 138 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.263 138 G C 0.461 175.293 174.900 -0.113 0.000 0.977 138 G CA 0.196 45.103 45.100 -0.322 0.000 0.659 138 G HN 0.680 nan 8.290 nan 0.000 0.533 139 N N -2.381 116.245 118.700 -0.123 0.000 2.818 139 N HA -0.234 4.506 4.740 -0.001 0.000 0.250 139 N C 1.328 176.836 175.510 -0.003 0.000 1.108 139 N CA 1.489 54.513 53.050 -0.044 0.000 0.745 139 N CB -1.447 37.028 38.487 -0.020 0.000 1.104 139 N HN 1.584 nan 8.380 nan 0.000 0.557 140 A N 0.017 122.829 122.820 -0.013 0.000 2.208 140 A HA 0.476 4.795 4.320 -0.001 0.000 0.209 140 A C 1.517 179.180 177.584 0.132 0.000 1.161 140 A CA 1.740 53.803 52.037 0.043 0.000 0.782 140 A CB -0.106 18.891 19.000 -0.005 0.000 0.816 140 A HN 1.260 nan 8.150 nan 0.000 0.477 141 G N -0.569 108.304 108.800 0.121 0.000 2.615 141 G HA2 0.009 3.968 3.960 -0.001 0.000 0.218 141 G HA3 0.009 3.968 3.960 -0.001 0.000 0.218 141 G C 0.318 175.377 174.900 0.266 0.000 1.339 141 G CA 0.158 45.356 45.100 0.163 0.000 0.884 141 G HN 1.691 nan 8.290 nan 0.000 0.559 142 S N -0.408 115.411 115.700 0.197 0.000 2.596 142 S HA 0.520 4.989 4.470 -0.001 0.000 0.260 142 S C 0.504 175.184 174.600 0.133 0.000 1.336 142 S CA 0.559 58.852 58.200 0.156 0.000 0.993 142 S CB 0.744 63.995 63.200 0.085 0.000 0.923 142 S HN 0.828 nan 8.310 nan 0.000 0.567 143 R N 1.484 121.979 120.500 -0.007 0.000 2.204 143 R HA 0.353 4.693 4.340 -0.001 0.000 0.341 143 R C 0.601 176.826 176.300 -0.125 0.000 1.035 143 R CA -0.355 55.625 56.100 -0.199 0.000 0.887 143 R CB 0.501 30.656 30.300 -0.240 0.000 1.114 143 R HN 0.640 nan 8.270 nan 0.000 0.473 144 L N 1.392 122.541 121.223 -0.123 0.000 2.131 144 L HA 0.126 4.466 4.340 -0.001 0.000 0.206 144 L C 0.784 177.602 176.870 -0.086 0.000 1.087 144 L CA 0.784 55.579 54.840 -0.076 0.000 0.767 144 L CB 0.042 42.062 42.059 -0.065 0.000 0.917 144 L HN 0.637 nan 8.230 nan 0.000 0.441 145 A N -1.139 121.612 122.820 -0.115 0.000 2.577 145 A HA 0.549 4.868 4.320 -0.001 0.000 0.297 145 A C -1.065 176.445 177.584 -0.122 0.000 1.060 145 A CA -0.750 51.230 52.037 -0.095 0.000 0.697 145 A CB 0.915 19.875 19.000 -0.066 0.000 1.281 145 A HN 0.228 nan 8.150 nan 0.000 0.402 146 c N -0.322 118.216 118.600 -0.103 0.000 3.171 146 c HA 1.079 5.648 4.570 -0.001 0.000 0.308 146 c C 0.247 174.297 174.090 -0.066 0.000 1.334 146 c CA -0.180 56.085 56.329 -0.108 0.000 1.473 146 c CB 1.235 43.664 42.510 -0.136 0.000 1.866 146 c HN 2.243 nan 8.230 nan 0.000 0.465 147 G N -0.000 108.765 108.800 -0.058 0.000 2.742 147 G HA2 0.592 4.551 3.960 -0.001 0.000 0.296 147 G HA3 0.592 4.551 3.960 -0.001 0.000 0.296 147 G C -1.298 173.572 174.900 -0.049 0.000 1.436 147 G CA -0.544 44.531 45.100 -0.043 0.000 0.928 147 G HN 1.175 nan 8.290 nan 0.000 0.520 148 V N 1.962 121.846 119.914 -0.050 0.000 2.540 148 V HA 0.083 4.202 4.120 -0.001 0.000 0.297 148 V C 0.791 176.834 176.094 -0.085 0.000 1.024 148 V CA 0.082 62.343 62.300 -0.066 0.000 1.105 148 V CB 0.547 32.339 31.823 -0.053 0.000 0.938 148 V HN 0.513 nan 8.190 nan 0.000 0.482 149 I N 5.158 125.642 120.570 -0.143 0.000 2.483 149 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 149 I C 1.080 177.089 176.117 -0.180 0.000 1.112 149 I CA 0.700 61.865 61.300 -0.225 0.000 1.350 149 I CB 0.026 37.767 38.000 -0.431 0.000 1.419 149 I HN 0.729 nan 8.210 nan 0.000 0.523 150 G N 6.311 115.037 108.800 -0.124 0.000 2.432 150 G HA2 0.673 4.632 3.960 -0.001 0.000 0.331 150 G HA3 0.673 4.632 3.960 -0.001 0.000 0.331 150 G C -0.338 174.519 174.900 -0.072 0.000 1.170 150 G CA -0.890 44.158 45.100 -0.086 0.000 0.943 150 G HN 0.472 nan 8.290 nan 0.000 0.483 151 I N 1.047 121.585 120.570 -0.053 0.000 2.775 151 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 151 I C 0.970 177.082 176.117 -0.008 0.000 1.203 151 I CA 0.602 61.886 61.300 -0.027 0.000 1.433 151 I CB 0.692 38.681 38.000 -0.019 0.000 1.354 151 I HN 0.507 nan 8.210 nan 0.000 0.579 152 A N 5.794 128.620 122.820 0.010 0.000 2.384 152 A HA 0.575 4.895 4.320 -0.001 0.000 0.312 152 A C -0.415 177.187 177.584 0.031 0.000 1.113 152 A CA -0.635 51.415 52.037 0.021 0.000 0.779 152 A CB 1.338 20.357 19.000 0.032 0.000 1.307 152 A HN 0.700 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 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