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 3cma_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.820 174.900 -0.134 0.000 0.946 1 G CA 0.000 45.040 45.100 -0.099 0.000 0.502 2 I N -2.013 118.444 120.570 -0.188 0.000 3.062 2 I HA 0.875 5.045 4.170 0.000 0.000 0.318 2 I C -0.108 175.863 176.117 -0.245 0.000 1.026 2 I CA -0.761 60.380 61.300 -0.266 0.000 1.096 2 I CB 1.913 39.642 38.000 -0.452 0.000 1.348 2 I HN 0.372 nan 8.210 nan 0.000 0.543 3 S N 0.346 115.899 115.700 -0.244 0.000 2.549 3 S HA 0.480 4.950 4.470 0.000 0.000 0.280 3 S C -1.152 173.332 174.600 -0.193 0.000 1.109 3 S CA -0.445 57.644 58.200 -0.186 0.000 0.905 3 S CB 1.213 64.372 63.200 -0.068 0.000 1.081 3 S HN 0.455 nan 8.310 nan 0.000 0.477 4 Y N 2.134 122.416 120.300 -0.029 0.000 2.802 4 Y HA -0.046 4.504 4.550 0.000 0.000 0.333 4 Y C 1.918 177.798 175.900 -0.033 0.000 1.244 4 Y CA 0.219 58.314 58.100 -0.008 0.000 1.558 4 Y CB 0.109 38.565 38.460 -0.008 0.000 1.233 4 Y HN 0.755 nan 8.280 nan 0.000 0.547 5 S N 0.691 116.444 115.700 0.088 0.000 2.631 5 S HA 0.268 4.738 4.470 0.000 0.000 0.217 5 S C 0.097 174.660 174.600 -0.060 0.000 0.958 5 S CA -0.254 57.964 58.200 0.030 0.000 0.920 5 S CB -0.304 62.954 63.200 0.096 0.000 0.776 5 S HN 0.274 nan 8.310 nan 0.000 0.517 6 V N 1.146 120.991 119.914 -0.114 0.000 2.789 6 V HA 0.377 4.497 4.120 0.000 0.000 0.311 6 V C -0.223 175.816 176.094 -0.092 0.000 1.073 6 V CA -1.081 61.106 62.300 -0.188 0.000 0.921 6 V CB 2.066 33.610 31.823 -0.464 0.000 1.009 6 V HN 0.283 nan 8.190 nan 0.000 0.426 7 E N 1.862 122.017 120.200 -0.075 0.000 2.398 7 E HA 0.526 4.876 4.350 0.000 0.000 0.263 7 E C -0.221 176.335 176.600 -0.072 0.000 1.046 7 E CA 0.029 56.395 56.400 -0.056 0.000 0.908 7 E CB 1.234 30.910 29.700 -0.040 0.000 0.963 7 E HN 0.858 nan 8.360 nan 0.000 0.431 8 A N 3.370 126.143 122.820 -0.078 0.000 2.429 8 A HA 0.133 4.453 4.320 0.000 0.000 0.289 8 A C -1.042 176.502 177.584 -0.067 0.000 1.043 8 A CA -0.794 51.189 52.037 -0.090 0.000 0.722 8 A CB 1.229 20.136 19.000 -0.155 0.000 1.243 8 A HN 0.590 nan 8.150 nan 0.000 0.415 9 D N 5.108 125.485 120.400 -0.039 0.000 2.346 9 D HA 0.139 4.779 4.640 0.000 0.000 0.260 9 D C -1.122 175.178 176.300 0.001 0.000 1.252 9 D CA -1.344 52.649 54.000 -0.012 0.000 0.895 9 D CB 1.325 42.129 40.800 0.006 0.000 1.097 9 D HN 0.282 nan 8.370 nan 0.000 0.489 10 P HA -0.146 nan 4.420 nan 0.000 0.218 10 P C 0.428 177.800 177.300 0.121 0.000 1.146 10 P CA 0.881 64.000 63.100 0.032 0.000 0.813 10 P CB 0.474 32.185 31.700 0.018 0.000 0.778 11 D N -0.543 119.923 120.400 0.111 0.000 2.347 11 D HA -0.019 4.621 4.640 0.000 0.000 0.213 11 D C 1.248 177.719 176.300 0.285 0.000 0.985 11 D CA 1.347 55.434 54.000 0.145 0.000 0.879 11 D CB -0.087 40.747 40.800 0.057 0.000 0.919 11 D HN 0.362 nan 8.370 nan 0.000 0.526 12 T N -3.582 111.145 114.554 0.288 0.000 3.475 12 T HA 0.217 4.567 4.350 0.000 0.000 0.310 12 T C 0.171 174.897 174.700 0.044 0.000 0.963 12 T CA -0.455 61.845 62.100 0.333 0.000 0.985 12 T CB 0.706 69.672 68.868 0.163 0.000 1.198 12 T HN -0.193 nan 8.240 nan 0.000 0.508 13 T N 1.200 115.688 114.554 -0.109 0.000 2.923 13 T HA 0.746 5.096 4.350 0.000 0.000 0.311 13 T C -1.766 172.698 174.700 -0.393 0.000 1.183 13 T CA -0.224 61.700 62.100 -0.294 0.000 1.020 13 T CB 1.672 70.454 68.868 -0.144 0.000 1.165 13 T HN 0.580 nan 8.240 nan 0.000 0.482 14 A N 3.329 125.908 122.820 -0.402 0.000 2.386 14 A HA 0.877 5.197 4.320 0.000 0.000 0.311 14 A C -0.748 176.728 177.584 -0.181 0.000 1.068 14 A CA -0.752 51.113 52.037 -0.287 0.000 0.743 14 A CB 1.250 20.055 19.000 -0.325 0.000 1.258 14 A HN 0.753 nan 8.150 nan 0.000 0.429 15 K N 0.135 120.447 120.400 -0.146 0.000 2.306 15 K HA 0.894 5.214 4.320 0.000 0.000 0.236 15 K C -0.640 175.990 176.600 0.050 0.000 1.013 15 K CA -0.634 55.586 56.287 -0.112 0.000 0.857 15 K CB 2.495 34.727 32.500 -0.448 0.000 1.214 15 K HN 1.083 nan 8.250 nan 0.000 0.449 16 A N 1.163 124.105 122.820 0.204 0.000 2.599 16 A HA 0.671 4.991 4.320 0.000 0.000 0.294 16 A C -1.637 176.053 177.584 0.176 0.000 1.055 16 A CA -0.689 51.447 52.037 0.164 0.000 0.683 16 A CB 1.487 20.534 19.000 0.078 0.000 1.278 16 A HN 0.609 nan 8.150 nan 0.000 0.412 17 M N 1.392 121.034 119.600 0.070 0.000 2.520 17 M HA 0.532 5.012 4.480 0.000 0.000 0.283 17 M C -1.792 174.471 176.300 -0.062 0.000 1.237 17 M CA -0.438 54.844 55.300 -0.030 0.000 0.885 17 M CB 2.289 34.827 32.600 -0.104 0.000 1.727 17 M HN 0.669 nan 8.290 nan 0.000 0.468 18 L N 2.265 123.428 121.223 -0.101 0.000 2.334 18 L HA 0.680 5.020 4.340 0.000 0.000 0.273 18 L C -0.563 176.257 176.870 -0.084 0.000 1.013 18 L CA -1.046 53.733 54.840 -0.102 0.000 0.816 18 L CB 1.694 43.657 42.059 -0.161 0.000 1.278 18 L HN 0.571 nan 8.230 nan 0.000 0.431 19 R N 1.622 122.084 120.500 -0.064 0.000 2.561 19 R HA 0.254 4.594 4.340 0.000 0.000 0.297 19 R C -0.543 175.731 176.300 -0.044 0.000 0.969 19 R CA -0.795 55.271 56.100 -0.057 0.000 0.879 19 R CB 1.705 31.974 30.300 -0.051 0.000 1.178 19 R HN 0.636 nan 8.270 nan 0.000 0.445 20 E N 1.627 121.800 120.200 -0.044 0.000 2.165 20 E HA -0.247 4.103 4.350 0.000 0.000 0.203 20 E C -0.419 176.165 176.600 -0.026 0.000 1.335 20 E CA 0.735 57.112 56.400 -0.038 0.000 0.708 20 E CB -0.394 29.285 29.700 -0.035 0.000 1.105 20 E HN 0.122 nan 8.360 nan 0.000 0.346 21 R N 1.169 121.656 120.500 -0.022 0.000 2.347 21 R HA 0.130 4.470 4.340 0.000 0.000 0.304 21 R C 0.361 176.663 176.300 0.003 0.000 1.072 21 R CA 0.063 56.158 56.100 -0.008 0.000 0.980 21 R CB 0.508 30.803 30.300 -0.008 0.000 0.986 21 R HN 0.320 nan 8.270 nan 0.000 0.448 22 Q N 4.439 124.242 119.800 0.006 0.000 2.423 22 Q HA 0.295 4.635 4.340 0.000 0.000 0.235 22 Q C 0.170 176.183 176.000 0.023 0.000 1.100 22 Q CA 0.181 55.988 55.803 0.007 0.000 0.908 22 Q CB 0.498 29.240 28.738 0.007 0.000 1.312 22 Q HN 0.506 nan 8.270 nan 0.000 0.497 23 M N -1.373 118.243 119.600 0.027 0.000 2.790 23 M HA 0.362 4.842 4.480 0.000 0.000 0.272 23 M C -0.928 175.385 176.300 0.022 0.000 1.168 23 M CA -0.984 54.343 55.300 0.045 0.000 0.829 23 M CB 1.605 34.259 32.600 0.090 0.000 1.675 23 M HN 0.150 nan 8.290 nan 0.000 0.505 24 S N 0.813 116.493 115.700 -0.033 0.000 2.546 24 S HA 0.118 4.588 4.470 0.000 0.000 0.290 24 S C 0.319 174.895 174.600 -0.040 0.000 1.262 24 S CA -0.237 57.858 58.200 -0.175 0.000 1.083 24 S CB -0.071 62.726 63.200 -0.672 0.000 0.859 24 S HN 0.638 nan 8.310 nan 0.000 0.495 25 F N 5.808 125.649 119.950 -0.181 0.000 2.206 25 F HA 0.104 4.631 4.527 0.000 0.000 0.298 25 F C 1.853 177.549 175.800 -0.174 0.000 1.090 25 F CA 1.398 59.320 58.000 -0.129 0.000 1.323 25 F CB -0.285 38.635 39.000 -0.133 0.000 1.028 25 F HN 0.669 nan 8.300 nan 0.000 0.492 26 K N -0.575 119.586 120.400 -0.398 0.000 2.057 26 K HA -0.183 4.137 4.320 0.000 0.000 0.207 26 K C 1.946 178.326 176.600 -0.366 0.000 1.049 26 K CA 1.938 57.870 56.287 -0.592 0.000 0.931 26 K CB -0.642 31.430 32.500 -0.714 0.000 0.714 26 K HN 0.494 nan 8.250 nan 0.000 0.440 27 H N -0.154 118.735 119.070 -0.302 0.000 2.423 27 H HA -0.009 4.547 4.556 0.000 0.000 0.297 27 H C 2.274 177.486 175.328 -0.192 0.000 1.075 27 H CA 0.638 56.538 56.048 -0.245 0.000 1.342 27 H CB 0.261 30.000 29.762 -0.038 0.000 1.395 27 H HN 0.096 nan 8.280 nan 0.000 0.530 28 S N 0.688 116.389 115.700 0.000 0.000 2.368 28 S HA -0.126 4.344 4.470 0.000 0.000 0.225 28 S C 1.892 176.431 174.600 -0.100 0.000 1.030 28 S CA 1.104 59.349 58.200 0.076 0.000 0.999 28 S CB -0.014 63.328 63.200 0.237 0.000 0.844 28 S HN 0.412 nan 8.310 nan 0.000 0.459 29 K N 1.638 121.860 120.400 -0.297 0.000 2.057 29 K HA -0.025 4.295 4.320 0.000 0.000 0.207 29 K C 2.441 178.902 176.600 -0.231 0.000 1.049 29 K CA 1.228 57.335 56.287 -0.301 0.000 0.931 29 K CB -0.377 31.894 32.500 -0.382 0.000 0.714 29 K HN 0.326 nan 8.250 nan 0.000 0.440 30 A N 1.727 124.401 122.820 -0.242 0.000 1.883 30 A HA -0.176 4.144 4.320 0.000 0.000 0.217 30 A C 2.186 179.672 177.584 -0.163 0.000 1.186 30 A CA 1.474 53.389 52.037 -0.202 0.000 0.624 30 A CB -0.666 18.175 19.000 -0.266 0.000 0.822 30 A HN 0.188 nan 8.150 nan 0.000 0.444 31 I N -0.499 119.933 120.570 -0.230 0.000 2.202 31 I HA -0.232 3.938 4.170 0.000 0.000 0.242 31 I C 3.018 178.916 176.117 -0.366 0.000 1.091 31 I CA 0.918 62.012 61.300 -0.344 0.000 1.368 31 I CB -0.543 37.034 38.000 -0.704 0.000 1.058 31 I HN 0.365 nan 8.210 nan 0.000 0.410 32 A N 1.291 123.909 122.820 -0.337 0.000 1.849 32 A HA -0.305 4.015 4.320 0.000 0.000 0.217 32 A C 2.456 179.961 177.584 -0.132 0.000 1.202 32 A CA 2.298 54.260 52.037 -0.125 0.000 0.629 32 A CB -0.928 18.072 19.000 0.000 0.000 0.834 32 A HN 0.392 nan 8.150 nan 0.000 0.447 33 R N -0.515 119.897 120.500 -0.148 0.000 2.140 33 R HA -0.275 4.065 4.340 0.000 0.000 0.250 33 R C 2.066 178.279 176.300 -0.146 0.000 1.150 33 R CA 2.305 58.318 56.100 -0.144 0.000 0.966 33 R CB -0.308 29.894 30.300 -0.164 0.000 0.869 33 R HN 0.533 nan 8.270 nan 0.000 0.445 34 E N 0.755 120.862 120.200 -0.155 0.000 2.072 34 E HA -0.133 4.217 4.350 0.000 0.000 0.190 34 E C 1.910 178.363 176.600 -0.245 0.000 0.982 34 E CA 1.711 58.003 56.400 -0.181 0.000 0.803 34 E CB -0.183 29.441 29.700 -0.126 0.000 0.755 34 E HN 0.679 nan 8.360 nan 0.000 0.453 35 I N -1.828 118.622 120.570 -0.199 0.000 3.226 35 I HA 0.115 4.285 4.170 0.000 0.000 0.277 35 I C 1.020 177.073 176.117 -0.105 0.000 1.243 35 I CA -0.153 61.041 61.300 -0.176 0.000 1.459 35 I CB -0.254 37.699 38.000 -0.078 0.000 1.093 35 I HN -0.156 nan 8.210 nan 0.000 0.453 36 K N 2.348 122.696 120.400 -0.086 0.000 2.511 36 K HA 0.147 4.467 4.320 0.000 0.000 0.280 36 K C 1.100 177.666 176.600 -0.057 0.000 1.008 36 K CA 1.343 57.597 56.287 -0.055 0.000 1.050 36 K CB 0.135 32.600 32.500 -0.060 0.000 0.889 36 K HN 0.578 nan 8.250 nan 0.000 0.484 37 G N 3.063 111.844 108.800 -0.032 0.000 2.279 37 G HA2 -0.259 3.701 3.960 0.000 0.000 0.223 37 G HA3 -0.259 3.701 3.960 0.000 0.000 0.223 37 G C 0.030 174.910 174.900 -0.034 0.000 1.015 37 G CA 0.245 45.326 45.100 -0.031 0.000 0.621 37 G HN 0.625 nan 8.290 nan 0.000 0.506 38 K N 0.284 120.655 120.400 -0.047 0.000 2.332 38 K HA 0.516 4.836 4.320 0.000 0.000 0.246 38 K C 0.065 176.657 176.600 -0.014 0.000 1.066 38 K CA 0.285 56.547 56.287 -0.043 0.000 0.898 38 K CB 0.162 32.621 32.500 -0.069 0.000 1.192 38 K HN 0.080 nan 8.250 nan 0.000 0.509 39 T N 0.404 114.956 114.554 -0.004 0.000 2.829 39 T HA 0.237 4.587 4.350 0.000 0.000 0.282 39 T C 1.107 175.821 174.700 0.023 0.000 0.990 39 T CA -0.141 61.966 62.100 0.011 0.000 1.028 39 T CB 1.559 70.436 68.868 0.014 0.000 0.951 39 T HN 0.617 nan 8.240 nan 0.000 0.460 40 A N 3.810 126.647 122.820 0.027 0.000 1.909 40 A HA -0.163 4.157 4.320 0.000 0.000 0.221 40 A C 2.395 180.009 177.584 0.051 0.000 1.223 40 A CA 2.744 54.806 52.037 0.041 0.000 0.658 40 A CB -1.479 17.542 19.000 0.034 0.000 0.831 40 A HN 0.952 nan 8.150 nan 0.000 0.462 41 G N -0.913 107.914 108.800 0.045 0.000 2.433 41 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 41 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 41 G C 1.385 176.319 174.900 0.057 0.000 1.186 41 G CA 1.030 46.160 45.100 0.049 0.000 0.779 41 G HN 0.709 nan 8.290 nan 0.000 0.543 42 E N 0.794 121.023 120.200 0.048 0.000 2.070 42 E HA -0.150 4.200 4.350 0.000 0.000 0.197 42 E C 2.931 179.584 176.600 0.088 0.000 1.004 42 E CA 0.878 57.310 56.400 0.054 0.000 0.805 42 E CB -0.289 29.424 29.700 0.022 0.000 0.744 42 E HN 0.410 nan 8.360 nan 0.000 0.451 43 A N 1.218 124.083 122.820 0.076 0.000 1.873 43 A HA -0.202 4.118 4.320 0.000 0.000 0.218 43 A C 2.591 180.277 177.584 0.170 0.000 1.193 43 A CA 1.733 53.840 52.037 0.116 0.000 0.629 43 A CB -0.923 18.131 19.000 0.090 0.000 0.826 43 A HN 0.136 nan 8.150 nan 0.000 0.447 44 V N 0.835 120.821 119.914 0.121 0.000 2.261 44 V HA -0.275 3.845 4.120 0.000 0.000 0.246 44 V C 2.173 178.325 176.094 0.096 0.000 1.047 44 V CA 2.294 64.656 62.300 0.104 0.000 1.015 44 V CB -0.919 30.951 31.823 0.078 0.000 0.642 44 V HN 0.560 nan 8.190 nan 0.000 0.446 45 D N -1.162 119.295 120.400 0.095 0.000 2.182 45 D HA -0.227 4.413 4.640 0.000 0.000 0.201 45 D C 1.932 178.293 176.300 0.101 0.000 0.986 45 D CA 1.820 55.870 54.000 0.082 0.000 0.847 45 D CB -0.118 40.729 40.800 0.078 0.000 0.942 45 D HN 0.609 nan 8.370 nan 0.000 0.467 46 Y N 1.817 122.127 120.300 0.016 0.000 2.109 46 Y HA -0.124 4.426 4.550 0.000 0.000 0.285 46 Y C 2.359 178.266 175.900 0.012 0.000 1.131 46 Y CA 1.158 59.263 58.100 0.009 0.000 1.121 46 Y CB -0.599 37.858 38.460 -0.004 0.000 0.987 46 Y HN -0.156 nan 8.280 nan 0.000 0.495 47 L N 0.262 121.460 121.223 -0.041 0.000 2.129 47 L HA -0.249 4.091 4.340 0.000 0.000 0.212 47 L C 2.255 179.052 176.870 -0.123 0.000 1.087 47 L CA 1.866 56.626 54.840 -0.132 0.000 0.757 47 L CB -0.646 41.437 42.059 0.040 0.000 0.896 47 L HN 0.383 nan 8.230 nan 0.000 0.434 48 E N 0.175 120.341 120.200 -0.057 0.000 2.150 48 E HA -0.159 4.191 4.350 0.000 0.000 0.193 48 E C 2.329 178.887 176.600 -0.071 0.000 0.985 48 E CA 0.995 57.372 56.400 -0.038 0.000 0.814 48 E CB -0.114 29.584 29.700 -0.003 0.000 0.752 48 E HN 0.510 nan 8.360 nan 0.000 0.466 49 A N 1.027 123.780 122.820 -0.111 0.000 1.969 49 A HA -0.109 4.211 4.320 0.000 0.000 0.218 49 A C 2.448 179.957 177.584 -0.125 0.000 1.169 49 A CA 0.934 52.908 52.037 -0.105 0.000 0.635 49 A CB -0.382 18.560 19.000 -0.097 0.000 0.810 49 A HN 0.091 nan 8.150 nan 0.000 0.445 50 V N 0.221 119.997 119.914 -0.230 0.000 2.283 50 V HA -0.210 3.910 4.120 0.000 0.000 0.243 50 V C 2.355 178.441 176.094 -0.014 0.000 1.039 50 V CA 1.785 64.004 62.300 -0.134 0.000 1.016 50 V CB -0.716 30.931 31.823 -0.294 0.000 0.650 50 V HN 0.563 nan 8.190 nan 0.000 0.449 51 I N 0.370 120.910 120.570 -0.049 0.000 2.423 51 I HA -0.239 3.931 4.170 0.000 0.000 0.254 51 I C 2.486 178.580 176.117 -0.039 0.000 1.151 51 I CA 1.598 62.886 61.300 -0.020 0.000 1.421 51 I CB -0.252 37.740 38.000 -0.013 0.000 1.079 51 I HN 0.358 nan 8.210 nan 0.000 0.431 52 E N 0.913 121.081 120.200 -0.053 0.000 2.371 52 E HA 0.007 4.357 4.350 0.000 0.000 0.194 52 E C 1.463 177.987 176.600 -0.125 0.000 1.012 52 E CA 0.860 57.218 56.400 -0.071 0.000 0.860 52 E CB 0.078 29.746 29.700 -0.053 0.000 0.811 52 E HN 0.403 nan 8.360 nan 0.000 0.502 53 G N 0.445 109.160 108.800 -0.141 0.000 2.141 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 53 G C 0.525 175.308 174.900 -0.196 0.000 0.982 53 G CA 0.462 45.331 45.100 -0.386 0.000 0.662 53 G HN 0.344 nan 8.290 nan 0.000 0.527 54 D N -0.589 119.795 120.400 -0.026 0.000 2.366 54 D HA 0.180 4.820 4.640 0.000 0.000 0.205 54 D C 1.013 177.370 176.300 0.094 0.000 1.022 54 D CA 0.814 54.827 54.000 0.021 0.000 0.868 54 D CB 0.504 41.302 40.800 -0.005 0.000 0.953 54 D HN 0.469 nan 8.370 nan 0.000 0.514 55 Q N 0.988 120.854 119.800 0.110 0.000 2.309 55 Q HA 0.311 4.651 4.340 0.000 0.000 0.270 55 Q C -2.718 173.290 176.000 0.013 0.000 1.023 55 Q CA -1.989 53.847 55.803 0.056 0.000 0.758 55 Q CB 3.132 31.831 28.738 -0.066 0.000 1.247 55 Q HN -0.088 nan 8.270 nan 0.000 0.455 56 P HA 0.220 nan 4.420 nan 0.000 0.279 56 P C -0.896 176.261 177.300 -0.239 0.000 1.252 56 P CA -0.450 62.350 63.100 -0.501 0.000 0.811 56 P CB 1.369 32.741 31.700 -0.547 0.000 1.035 57 V N 3.472 123.206 119.914 -0.301 0.000 2.370 57 V HA 0.258 4.378 4.120 0.000 0.000 0.283 57 V C -2.156 173.955 176.094 0.028 0.000 1.023 57 V CA -2.125 60.164 62.300 -0.018 0.000 0.857 57 V CB 1.141 33.004 31.823 0.066 0.000 0.985 57 V HN 0.512 nan 8.190 nan 0.000 0.443 58 P HA 0.110 nan 4.420 nan 0.000 0.267 58 P C -0.668 176.867 177.300 0.392 0.000 1.209 58 P CA 0.430 63.648 63.100 0.198 0.000 0.763 58 P CB 0.050 31.803 31.700 0.089 0.000 0.816 59 F N 3.582 123.597 119.950 0.109 0.000 2.291 59 F HA 0.229 4.756 4.527 0.000 0.000 0.368 59 F C 1.432 177.343 175.800 0.184 0.000 1.085 59 F CA -0.530 57.529 58.000 0.098 0.000 1.165 59 F CB 0.867 39.944 39.000 0.129 0.000 1.429 59 F HN 0.250 nan 8.300 nan 0.000 0.503 60 K N 1.352 121.705 120.400 -0.078 0.000 2.211 60 K HA -0.062 4.258 4.320 0.000 0.000 0.201 60 K C 1.551 178.017 176.600 -0.225 0.000 1.052 60 K CA 0.501 56.483 56.287 -0.508 0.000 0.973 60 K CB 0.287 32.178 32.500 -1.015 0.000 0.766 60 K HN 0.528 nan 8.250 nan 0.000 0.466 61 Q N 0.073 119.722 119.800 -0.251 0.000 2.387 61 Q HA 0.014 4.354 4.340 0.000 0.000 0.212 61 Q C 0.191 175.946 176.000 -0.410 0.000 0.925 61 Q CA 0.308 55.890 55.803 -0.368 0.000 0.901 61 Q CB 0.731 29.130 28.738 -0.566 0.000 1.020 61 Q HN 0.286 nan 8.270 nan 0.000 0.545 62 H N 1.886 120.910 119.070 -0.076 0.000 2.482 62 H HA 0.181 4.737 4.556 0.000 0.000 0.231 62 H C -0.545 174.837 175.328 0.091 0.000 1.612 62 H CA -0.141 55.880 56.048 -0.045 0.000 1.279 62 H CB 0.118 29.781 29.762 -0.165 0.000 1.562 62 H HN 0.419 nan 8.280 nan 0.000 0.553 63 N N -0.157 118.685 118.700 0.235 0.000 2.238 63 N HA -0.062 4.678 4.740 0.000 0.000 0.235 63 N C -0.091 175.552 175.510 0.222 0.000 1.209 63 N CA -0.378 52.860 53.050 0.313 0.000 0.879 63 N CB 0.124 38.837 38.487 0.376 0.000 1.136 63 N HN 0.108 nan 8.380 nan 0.000 0.517 64 S N -0.488 115.317 115.700 0.175 0.000 2.515 64 S HA 0.429 4.899 4.470 0.000 0.000 0.285 64 S C 1.465 176.137 174.600 0.119 0.000 1.265 64 S CA 0.284 58.560 58.200 0.126 0.000 1.079 64 S CB 0.397 63.658 63.200 0.101 0.000 0.877 64 S HN 0.689 nan 8.310 nan 0.000 0.493 65 G N 1.824 110.679 108.800 0.090 0.000 2.212 65 G HA2 -0.284 3.676 3.960 0.000 0.000 0.266 65 G HA3 -0.284 3.676 3.960 0.000 0.000 0.266 65 G C 0.174 175.116 174.900 0.069 0.000 0.978 65 G CA 0.039 45.178 45.100 0.066 0.000 0.632 65 G HN 1.207 nan 8.290 nan 0.000 0.537 66 V N 1.696 121.677 119.914 0.111 0.000 2.599 66 V HA 0.476 4.596 4.120 0.000 0.000 0.300 66 V C 1.551 177.685 176.094 0.066 0.000 1.034 66 V CA 0.366 62.722 62.300 0.094 0.000 1.115 66 V CB 0.963 32.871 31.823 0.143 0.000 0.934 66 V HN 0.754 nan 8.190 nan 0.000 0.485 67 G N 3.041 111.852 108.800 0.019 0.000 2.503 67 G HA2 0.289 4.249 3.960 0.000 0.000 0.257 67 G HA3 0.289 4.249 3.960 0.000 0.000 0.257 67 G C -0.218 174.725 174.900 0.073 0.000 1.214 67 G CA -0.427 44.669 45.100 -0.007 0.000 0.839 67 G HN 0.850 nan 8.290 nan 0.000 0.559 68 H N 0.480 119.497 119.070 -0.089 0.000 2.757 68 H HA 0.224 4.780 4.556 0.000 0.000 0.370 68 H C -0.125 175.151 175.328 -0.086 0.000 1.172 68 H CA -0.183 55.796 56.048 -0.114 0.000 1.426 68 H CB 0.891 30.578 29.762 -0.125 0.000 1.438 68 H HN 0.100 nan 8.280 nan 0.000 0.612 69 K N 1.191 121.607 120.400 0.026 0.000 2.471 69 K HA 0.080 4.400 4.320 0.000 0.000 0.252 69 K C 0.704 177.303 176.600 -0.002 0.000 0.938 69 K CA -0.370 55.918 56.287 0.001 0.000 0.796 69 K CB 2.057 34.520 32.500 -0.061 0.000 1.161 69 K HN 0.727 nan 8.250 nan 0.000 0.425 70 S N 2.410 118.120 115.700 0.016 0.000 2.382 70 S HA -0.152 4.318 4.470 0.000 0.000 0.228 70 S C 1.268 175.874 174.600 0.010 0.000 1.027 70 S CA 1.087 59.292 58.200 0.010 0.000 0.991 70 S CB -0.042 63.167 63.200 0.015 0.000 0.823 70 S HN 0.572 nan 8.310 nan 0.000 0.469 71 K N 0.751 121.163 120.400 0.020 0.000 2.362 71 K HA 0.130 4.450 4.320 0.000 0.000 0.200 71 K C 0.028 176.642 176.600 0.023 0.000 1.046 71 K CA 0.296 56.599 56.287 0.027 0.000 0.952 71 K CB -0.292 32.234 32.500 0.044 0.000 0.753 71 K HN 0.269 nan 8.250 nan 0.000 0.466 72 V N 2.693 122.613 119.914 0.010 0.000 2.521 72 V HA -0.049 4.071 4.120 0.000 0.000 0.286 72 V C -0.142 175.976 176.094 0.040 0.000 1.034 72 V CA -0.104 62.214 62.300 0.030 0.000 1.045 72 V CB 0.848 32.691 31.823 0.033 0.000 0.974 72 V HN 0.140 nan 8.190 nan 0.000 0.480 73 D N 3.584 124.017 120.400 0.056 0.000 2.193 73 D HA 0.544 5.184 4.640 0.000 0.000 0.244 73 D C 0.930 177.279 176.300 0.082 0.000 1.064 73 D CA 0.800 54.829 54.000 0.049 0.000 0.845 73 D CB 1.274 42.092 40.800 0.031 0.000 1.148 73 D HN 0.792 nan 8.370 nan 0.000 0.464 74 G N 3.416 112.261 108.800 0.075 0.000 2.184 74 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 74 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 74 G C -0.115 174.927 174.900 0.236 0.000 0.975 74 G CA 0.371 45.535 45.100 0.107 0.000 0.642 74 G HN 0.504 nan 8.290 nan 0.000 0.536 75 W N -0.289 120.966 121.300 -0.074 0.000 3.018 75 W HA 0.432 5.092 4.660 0.000 0.000 0.352 75 W C -0.047 176.383 176.519 -0.149 0.000 1.230 75 W CA 0.209 57.494 57.345 -0.099 0.000 1.162 75 W CB 1.086 30.499 29.460 -0.077 0.000 1.483 75 W HN 0.085 nan 8.180 nan 0.000 0.584 76 D N 1.224 121.001 120.400 -1.038 0.000 3.105 76 D HA 0.195 4.835 4.640 0.000 0.000 0.291 76 D C 1.136 177.040 176.300 -0.659 0.000 1.218 76 D CA 0.444 53.889 54.000 -0.925 0.000 1.029 76 D CB -1.049 38.836 40.800 -1.525 0.000 1.207 76 D HN 0.321 nan 8.370 nan 0.000 0.437 77 A N 0.138 122.538 122.820 -0.700 0.000 0.000 77 A HA 0.506 4.826 4.320 0.000 0.000 0.000 77 A C 0.883 178.459 177.584 -0.013 0.000 0.000 77 A CA 0.805 52.763 52.037 -0.131 0.000 0.000 77 A CB -0.617 18.447 19.000 0.108 0.000 0.000 77 A HN 0.752 nan 8.150 nan 0.000 0.000 78 G N -1.778 nan 108.800 nan 0.000 0.000 78 G HA2 0.552 4.512 3.960 0.000 0.000 0.000 78 G HA3 0.552 4.512 3.960 0.000 0.000 0.000 78 G C -0.934 173.499 174.900 -0.778 0.000 0.000 78 G CA -0.633 44.209 45.100 -0.430 0.000 0.000 78 G HN 0.827 nan 8.290 nan 0.000 0.000 79 R N -1.968 117.818 120.500 -1.191 0.000 2.962 79 R HA 0.543 4.883 4.340 0.000 0.000 0.256 79 R C -1.448 174.269 176.300 -0.973 0.000 1.199 79 R CA -0.838 54.648 56.100 -1.023 0.000 1.012 79 R CB 1.481 31.201 30.300 -0.967 0.000 1.289 79 R HN 0.478 nan 8.270 nan 0.000 0.462 80 Y N 0.862 120.996 120.300 -0.276 0.000 2.562 80 Y HA 0.271 4.822 4.550 0.000 0.000 0.363 80 Y C -2.002 173.812 175.900 -0.143 0.000 0.991 80 Y CA -2.087 55.905 58.100 -0.179 0.000 1.121 80 Y CB 0.672 39.049 38.460 -0.139 0.000 1.159 80 Y HN 0.173 nan 8.280 nan 0.000 0.651 81 P HA 0.023 nan 4.420 nan 0.000 0.264 81 P C 0.231 177.551 177.300 0.035 0.000 1.537 81 P CA 0.184 63.242 63.100 -0.069 0.000 1.189 81 P CB 0.531 32.077 31.700 -0.257 0.000 1.687 82 E N 2.587 122.821 120.200 0.057 0.000 2.110 82 E HA -0.217 4.133 4.350 0.000 0.000 0.193 82 E C 1.810 178.460 176.600 0.084 0.000 0.988 82 E CA 0.801 57.236 56.400 0.057 0.000 0.804 82 E CB -0.247 29.479 29.700 0.042 0.000 0.745 82 E HN 0.276 nan 8.360 nan 0.000 0.458 83 K N 0.956 121.421 120.400 0.110 0.000 2.002 83 K HA -0.134 4.186 4.320 0.000 0.000 0.209 83 K C 2.279 178.973 176.600 0.157 0.000 1.048 83 K CA 1.459 57.819 56.287 0.122 0.000 0.930 83 K CB -0.335 32.243 32.500 0.130 0.000 0.714 83 K HN 0.206 nan 8.250 nan 0.000 0.438 84 A N 0.513 123.455 122.820 0.204 0.000 1.933 84 A HA -0.112 4.208 4.320 0.000 0.000 0.218 84 A C 2.146 179.929 177.584 0.331 0.000 1.175 84 A CA 1.948 54.153 52.037 0.280 0.000 0.628 84 A CB -0.537 18.643 19.000 0.300 0.000 0.814 84 A HN 0.384 nan 8.150 nan 0.000 0.444 85 S N -0.084 115.723 115.700 0.178 0.000 2.356 85 S HA -0.162 4.308 4.470 0.000 0.000 0.223 85 S C 1.937 176.651 174.600 0.191 0.000 1.032 85 S CA 1.650 59.929 58.200 0.131 0.000 1.005 85 S CB -0.244 62.975 63.200 0.032 0.000 0.867 85 S HN 0.641 nan 8.310 nan 0.000 0.449 86 K N 1.428 121.915 120.400 0.144 0.000 2.063 86 K HA -0.032 4.288 4.320 0.000 0.000 0.208 86 K C 2.376 179.056 176.600 0.134 0.000 1.048 86 K CA 1.225 57.582 56.287 0.117 0.000 0.928 86 K CB -0.339 32.211 32.500 0.084 0.000 0.713 86 K HN 0.343 nan 8.250 nan 0.000 0.442 87 A N 0.570 123.485 122.820 0.159 0.000 1.972 87 A HA -0.129 4.191 4.320 0.000 0.000 0.219 87 A C 1.844 179.466 177.584 0.064 0.000 1.169 87 A CA 1.206 53.300 52.037 0.095 0.000 0.635 87 A CB -0.566 18.482 19.000 0.080 0.000 0.810 87 A HN 0.192 nan 8.150 nan 0.000 0.446 88 F N -0.262 119.716 119.950 0.046 0.000 2.259 88 F HA 0.032 4.559 4.527 0.000 0.000 0.298 88 F C 2.015 177.843 175.800 0.046 0.000 1.088 88 F CA 0.833 58.861 58.000 0.047 0.000 1.358 88 F CB -0.229 38.804 39.000 0.055 0.000 1.040 88 F HN 0.096 nan 8.300 nan 0.000 0.505 89 L N -0.531 120.820 121.223 0.212 0.000 2.093 89 L HA -0.223 4.117 4.340 0.000 0.000 0.208 89 L C 1.880 178.800 176.870 0.083 0.000 1.085 89 L CA 1.322 56.242 54.840 0.132 0.000 0.755 89 L CB -0.551 41.569 42.059 0.102 0.000 0.904 89 L HN 0.006 nan 8.230 nan 0.000 0.435 90 D N -0.276 120.161 120.400 0.061 0.000 2.178 90 D HA -0.171 4.469 4.640 0.000 0.000 0.202 90 D C 1.942 178.249 176.300 0.012 0.000 0.974 90 D CA 0.776 54.794 54.000 0.029 0.000 0.841 90 D CB 0.086 40.895 40.800 0.015 0.000 0.953 90 D HN 0.080 nan 8.370 nan 0.000 0.478 91 L N -0.019 121.201 121.223 -0.005 0.000 2.044 91 L HA -0.017 4.323 4.340 0.000 0.000 0.205 91 L C 1.903 178.786 176.870 0.022 0.000 1.075 91 L CA 1.405 56.228 54.840 -0.028 0.000 0.747 91 L CB -0.361 41.625 42.059 -0.121 0.000 0.903 91 L HN 0.049 nan 8.230 nan 0.000 0.435 92 L N -0.530 120.728 121.223 0.058 0.000 2.141 92 L HA -0.190 4.150 4.340 0.000 0.000 0.209 92 L C 2.550 179.451 176.870 0.051 0.000 1.094 92 L CA 1.448 56.329 54.840 0.068 0.000 0.763 92 L CB -0.635 41.481 42.059 0.096 0.000 0.908 92 L HN 0.449 nan 8.230 nan 0.000 0.437 93 E N 0.773 121.001 120.200 0.047 0.000 2.038 93 E HA -0.301 4.049 4.350 0.000 0.000 0.195 93 E C 1.929 178.549 176.600 0.032 0.000 1.000 93 E CA 1.851 58.275 56.400 0.039 0.000 0.803 93 E CB -0.015 29.705 29.700 0.034 0.000 0.750 93 E HN 0.418 nan 8.360 nan 0.000 0.448 94 N N 0.092 118.808 118.700 0.026 0.000 2.084 94 N HA -0.164 4.576 4.740 0.000 0.000 0.190 94 N C 1.619 177.147 175.510 0.029 0.000 1.030 94 N CA 1.904 54.968 53.050 0.023 0.000 0.849 94 N CB -0.273 38.224 38.487 0.017 0.000 1.012 94 N HN 0.260 nan 8.380 nan 0.000 0.423 95 A N 0.218 123.056 122.820 0.031 0.000 1.841 95 A HA -0.118 4.202 4.320 0.000 0.000 0.216 95 A C 2.439 180.035 177.584 0.020 0.000 1.199 95 A CA 2.030 54.082 52.037 0.025 0.000 0.621 95 A CB -1.237 17.780 19.000 0.028 0.000 0.835 95 A HN 0.170 nan 8.150 nan 0.000 0.445 96 V N 0.236 120.167 119.914 0.028 0.000 2.324 96 V HA -0.262 3.858 4.120 0.000 0.000 0.250 96 V C 2.795 178.920 176.094 0.052 0.000 1.060 96 V CA 2.146 64.467 62.300 0.035 0.000 1.042 96 V CB -1.707 30.141 31.823 0.042 0.000 0.650 96 V HN 0.687 nan 8.190 nan 0.000 0.450 97 G N 0.017 108.847 108.800 0.050 0.000 2.545 97 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 97 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 97 G C 1.329 176.283 174.900 0.089 0.000 1.218 97 G CA 1.361 46.496 45.100 0.058 0.000 0.787 97 G HN 0.630 nan 8.290 nan 0.000 0.571 98 N N 1.090 119.837 118.700 0.077 0.000 2.021 98 N HA -0.189 4.551 4.740 0.000 0.000 0.198 98 N C 2.620 178.221 175.510 0.150 0.000 1.041 98 N CA 1.140 54.259 53.050 0.114 0.000 0.862 98 N CB -0.309 38.220 38.487 0.069 0.000 1.048 98 N HN 0.356 nan 8.380 nan 0.000 0.427 99 A N 1.782 124.652 122.820 0.084 0.000 1.909 99 A HA -0.301 4.019 4.320 0.000 0.000 0.221 99 A C 1.798 179.535 177.584 0.255 0.000 1.223 99 A CA 2.225 54.319 52.037 0.096 0.000 0.658 99 A CB -0.736 18.254 19.000 -0.018 0.000 0.831 99 A HN 0.272 nan 8.150 nan 0.000 0.462 100 D N -1.754 118.755 120.400 0.181 0.000 2.084 100 D HA -0.147 4.493 4.640 0.000 0.000 0.194 100 D C 1.721 178.125 176.300 0.173 0.000 0.990 100 D CA 1.764 55.864 54.000 0.168 0.000 0.826 100 D CB -0.705 40.169 40.800 0.124 0.000 0.971 100 D HN 0.719 nan 8.370 nan 0.000 0.453 101 H N 0.752 119.871 119.070 0.082 0.000 2.554 101 H HA -0.050 4.506 4.556 0.000 0.000 0.290 101 H C 1.309 176.681 175.328 0.074 0.000 1.058 101 H CA 1.296 57.382 56.048 0.063 0.000 1.224 101 H CB 0.055 29.848 29.762 0.052 0.000 1.359 101 H HN 0.193 nan 8.280 nan 0.000 0.589 102 Q N -1.825 118.025 119.800 0.083 0.000 2.281 102 Q HA 0.224 4.564 4.340 0.000 0.000 0.215 102 Q C 1.314 177.285 176.000 -0.049 0.000 0.867 102 Q CA 0.319 56.150 55.803 0.046 0.000 0.940 102 Q CB 1.218 30.131 28.738 0.292 0.000 1.111 102 Q HN 0.613 nan 8.270 nan 0.000 0.513 103 G N 0.292 109.082 108.800 -0.017 0.000 2.278 103 G HA2 -0.240 3.720 3.960 0.000 0.000 0.210 103 G HA3 -0.240 3.720 3.960 0.000 0.000 0.210 103 G C 0.076 174.920 174.900 -0.092 0.000 1.000 103 G CA -0.458 44.574 45.100 -0.114 0.000 0.635 103 G HN 0.212 nan 8.290 nan 0.000 0.495 104 F N 1.500 121.447 119.950 -0.004 0.000 2.444 104 F HA 0.474 5.001 4.527 0.000 0.000 0.297 104 F C 0.992 176.798 175.800 0.010 0.000 1.295 104 F CA 0.662 58.663 58.000 0.003 0.000 1.286 104 F CB 0.310 39.314 39.000 0.006 0.000 1.298 104 F HN -0.018 nan 8.300 nan 0.000 0.531 105 D N 0.202 120.756 120.400 0.258 0.000 2.493 105 D HA 0.204 4.844 4.640 0.000 0.000 0.235 105 D C 1.081 177.453 176.300 0.120 0.000 1.117 105 D CA 0.032 54.116 54.000 0.140 0.000 0.930 105 D CB 0.671 41.532 40.800 0.101 0.000 1.010 105 D HN 0.558 nan 8.370 nan 0.000 0.514 106 G N 3.173 112.037 108.800 0.108 0.000 2.766 106 G HA2 -0.367 3.593 3.960 0.000 0.000 0.222 106 G HA3 -0.367 3.593 3.960 0.000 0.000 0.222 106 G C 1.188 176.115 174.900 0.045 0.000 1.225 106 G CA 1.024 46.162 45.100 0.065 0.000 0.784 106 G HN 0.579 nan 8.290 nan 0.000 0.631 107 E N 0.768 120.997 120.200 0.048 0.000 2.070 107 E HA -0.148 4.202 4.350 0.000 0.000 0.197 107 E C 2.929 179.551 176.600 0.037 0.000 1.004 107 E CA 0.930 57.355 56.400 0.042 0.000 0.805 107 E CB -0.352 29.373 29.700 0.042 0.000 0.744 107 E HN 0.451 nan 8.360 nan 0.000 0.451 108 A N 1.343 124.189 122.820 0.043 0.000 2.024 108 A HA -0.126 4.194 4.320 0.000 0.000 0.220 108 A C 1.477 179.082 177.584 0.034 0.000 1.164 108 A CA 0.667 52.728 52.037 0.040 0.000 0.643 108 A CB -0.461 18.569 19.000 0.050 0.000 0.806 108 A HN 0.157 nan 8.150 nan 0.000 0.451 109 M N 0.550 120.167 119.600 0.029 0.000 2.250 109 M HA 0.064 4.544 4.480 0.000 0.000 0.325 109 M C -0.069 176.231 176.300 0.000 0.000 1.084 109 M CA 0.418 55.720 55.300 0.004 0.000 1.161 109 M CB 0.501 33.076 32.600 -0.041 0.000 1.481 109 M HN 0.207 nan 8.290 nan 0.000 0.449 110 T N 3.399 117.950 114.554 -0.006 0.000 2.907 110 T HA 0.434 4.784 4.350 0.000 0.000 0.284 110 T C 0.180 174.879 174.700 -0.001 0.000 1.004 110 T CA -0.580 61.520 62.100 -0.001 0.000 1.063 110 T CB 0.539 69.408 68.868 0.001 0.000 0.992 110 T HN 0.441 nan 8.240 nan 0.000 0.483 111 I N 3.454 124.028 120.570 0.008 0.000 2.293 111 I HA 0.114 4.284 4.170 0.000 0.000 0.299 111 I C 1.723 177.859 176.117 0.032 0.000 1.153 111 I CA -0.069 61.244 61.300 0.022 0.000 1.302 111 I CB 0.308 38.322 38.000 0.023 0.000 1.460 111 I HN 0.706 nan 8.210 nan 0.000 0.552 112 K N 5.387 125.814 120.400 0.044 0.000 2.057 112 K HA -0.082 4.238 4.320 0.000 0.000 0.206 112 K C 0.655 177.344 176.600 0.147 0.000 1.050 112 K CA 1.240 57.568 56.287 0.067 0.000 0.935 112 K CB 0.306 32.835 32.500 0.049 0.000 0.715 112 K HN 0.565 nan 8.250 nan 0.000 0.439 113 H N -1.305 117.784 119.070 0.033 0.000 2.961 113 H HA 0.401 4.957 4.556 0.000 0.000 0.371 113 H C -2.083 173.297 175.328 0.087 0.000 1.190 113 H CA -0.755 55.328 56.048 0.059 0.000 1.138 113 H CB 2.380 32.188 29.762 0.077 0.000 1.816 113 H HN -0.064 nan 8.280 nan 0.000 0.551 114 V N 3.175 122.817 119.914 -0.454 0.000 2.923 114 V HA 0.541 4.661 4.120 0.000 0.000 0.261 114 V C -1.897 174.042 176.094 -0.258 0.000 1.271 114 V CA 0.180 62.352 62.300 -0.215 0.000 0.932 114 V CB 0.552 32.383 31.823 0.014 0.000 1.083 114 V HN 0.988 nan 8.190 nan 0.000 0.481 115 A N 5.330 128.015 122.820 -0.225 0.000 2.435 115 A HA 1.049 5.369 4.320 0.000 0.000 0.304 115 A C -0.143 177.403 177.584 -0.063 0.000 1.064 115 A CA -0.096 51.843 52.037 -0.164 0.000 0.727 115 A CB 2.038 20.913 19.000 -0.209 0.000 1.284 115 A HN 2.208 nan 8.150 nan 0.000 0.415 116 A N 1.153 123.913 122.820 -0.101 0.000 2.312 116 A HA 0.777 5.097 4.320 0.000 0.000 0.328 116 A C -0.780 176.800 177.584 -0.008 0.000 1.158 116 A CA -0.356 51.726 52.037 0.075 0.000 0.821 116 A CB 0.354 19.456 19.000 0.170 0.000 1.170 116 A HN 0.960 nan 8.150 nan 0.000 0.490 117 H N 0.218 119.464 119.070 0.293 0.000 2.782 117 H HA 0.384 4.940 4.556 0.000 0.000 0.347 117 H C -0.550 174.668 175.328 -0.183 0.000 1.038 117 H CA -0.620 55.524 56.048 0.160 0.000 1.255 117 H CB 1.508 31.287 29.762 0.027 0.000 1.623 117 H HN 0.685 nan 8.280 nan 0.000 0.525 118 K N 2.567 122.522 120.400 -0.742 0.000 2.363 118 K HA 0.118 4.438 4.320 0.000 0.000 0.289 118 K C 0.164 176.551 176.600 -0.355 0.000 1.063 118 K CA -0.021 55.719 56.287 -0.911 0.000 0.967 118 K CB 0.363 32.076 32.500 -1.310 0.000 0.987 118 K HN 0.453 nan 8.250 nan 0.000 0.473 119 V N 3.457 123.240 119.914 -0.218 0.000 3.608 119 V HA 0.208 4.328 4.120 0.000 0.000 0.269 119 V C 0.723 176.743 176.094 -0.123 0.000 1.245 119 V CA 1.187 63.408 62.300 -0.132 0.000 1.138 119 V CB -0.013 31.755 31.823 -0.092 0.000 0.841 119 V HN 1.083 nan 8.190 nan 0.000 0.451 120 G N -0.469 108.242 108.800 -0.148 0.000 2.359 120 G HA2 0.201 4.161 3.960 0.000 0.000 0.293 120 G HA3 0.201 4.161 3.960 0.000 0.000 0.293 120 G C -1.490 173.346 174.900 -0.107 0.000 1.300 120 G CA -0.766 44.267 45.100 -0.112 0.000 0.888 120 G HN 0.121 nan 8.290 nan 0.000 0.541 121 E N -0.313 119.841 120.200 -0.077 0.000 2.266 121 E HA 0.415 4.765 4.350 0.000 0.000 0.268 121 E C -0.727 175.850 176.600 -0.039 0.000 0.879 121 E CA -0.675 55.687 56.400 -0.063 0.000 0.762 121 E CB 2.628 32.291 29.700 -0.060 0.000 1.199 121 E HN 0.530 nan 8.360 nan 0.000 0.422 122 Q N 2.965 122.748 119.800 -0.028 0.000 2.349 122 Q HA 0.133 4.473 4.340 0.000 0.000 0.254 122 Q C -0.782 175.221 176.000 0.004 0.000 0.980 122 Q CA -0.280 55.517 55.803 -0.010 0.000 0.924 122 Q CB 0.773 29.510 28.738 -0.002 0.000 1.209 122 Q HN 0.441 nan 8.270 nan 0.000 0.445 123 Q N 1.729 121.535 119.800 0.010 0.000 2.327 123 Q HA 0.529 4.869 4.340 0.000 0.000 0.254 123 Q C -0.321 175.711 176.000 0.054 0.000 0.952 123 Q CA 0.128 55.947 55.803 0.027 0.000 0.884 123 Q CB 1.446 30.195 28.738 0.020 0.000 1.224 123 Q HN 0.792 nan 8.270 nan 0.000 0.422 124 G N 1.068 109.922 108.800 0.090 0.000 2.690 124 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 124 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 124 G C -1.652 173.337 174.900 0.150 0.000 1.403 124 G CA -0.593 44.583 45.100 0.128 0.000 0.864 124 G HN 0.354 nan 8.290 nan 0.000 0.480 125 R N -0.495 120.072 120.500 0.111 0.000 2.686 125 R HA 0.702 5.042 4.340 0.000 0.000 0.286 125 R C -1.007 175.296 176.300 0.004 0.000 0.969 125 R CA -0.924 55.225 56.100 0.081 0.000 0.898 125 R CB 1.900 32.221 30.300 0.036 0.000 1.183 125 R HN 0.556 nan 8.270 nan 0.000 0.456 126 K N 3.627 124.014 120.400 -0.022 0.000 2.463 126 K HA 0.562 4.882 4.320 0.000 0.000 0.255 126 K C -2.721 173.799 176.600 -0.134 0.000 0.942 126 K CA -2.025 54.133 56.287 -0.216 0.000 0.814 126 K CB 1.757 33.949 32.500 -0.513 0.000 1.122 126 K HN 0.277 nan 8.250 nan 0.000 0.425 127 P HA 0.151 nan 4.420 nan 0.000 0.268 127 P C -0.843 176.408 177.300 -0.082 0.000 1.204 127 P CA -0.240 62.808 63.100 -0.087 0.000 0.768 127 P CB 0.654 32.303 31.700 -0.085 0.000 0.842 128 R N 1.686 122.161 120.500 -0.042 0.000 2.939 128 R HA 0.756 5.096 4.340 0.000 0.000 0.254 128 R C -0.128 176.161 176.300 -0.018 0.000 1.123 128 R CA -1.201 54.884 56.100 -0.025 0.000 1.020 128 R CB 0.895 31.196 30.300 0.001 0.000 1.206 128 R HN 0.444 nan 8.270 nan 0.000 0.491 129 A N 1.008 123.822 122.820 -0.010 0.000 2.386 129 A HA 0.336 4.656 4.320 0.000 0.000 0.246 129 A C 0.468 178.051 177.584 -0.003 0.000 1.089 129 A CA -0.025 52.007 52.037 -0.007 0.000 0.790 129 A CB -0.021 18.977 19.000 -0.002 0.000 1.042 129 A HN 0.792 nan 8.150 nan 0.000 0.497 130 M N -1.051 118.547 119.600 -0.003 0.000 2.872 130 M HA -0.189 4.291 4.480 0.000 0.000 0.200 130 M C 0.947 177.246 176.300 -0.002 0.000 0.582 130 M CA 1.419 56.718 55.300 -0.001 0.000 0.706 130 M CB -2.823 29.779 32.600 0.003 0.000 2.560 130 M HN 2.494 nan 8.290 nan 0.000 0.476 131 G N 0.702 109.499 108.800 -0.005 0.000 2.176 131 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 131 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 131 G C 0.071 174.969 174.900 -0.004 0.000 1.024 131 G CA 0.803 45.899 45.100 -0.006 0.000 0.755 131 G HN 0.891 nan 8.290 nan 0.000 0.507 132 R N -0.264 120.235 120.500 -0.003 0.000 2.803 132 R HA 0.827 5.167 4.340 0.000 0.000 0.276 132 R C -0.331 175.969 176.300 0.001 0.000 0.978 132 R CA -0.038 56.063 56.100 0.002 0.000 0.939 132 R CB 1.665 31.970 30.300 0.008 0.000 1.179 132 R HN 0.828 nan 8.270 nan 0.000 0.472 133 A N 1.552 124.376 122.820 0.007 0.000 2.413 133 A HA 0.633 4.953 4.320 0.000 0.000 0.307 133 A C -0.950 176.654 177.584 0.033 0.000 1.087 133 A CA -0.628 51.413 52.037 0.008 0.000 0.750 133 A CB 1.755 20.755 19.000 -0.000 0.000 1.296 133 A HN 0.886 nan 8.150 nan 0.000 0.423 134 S N 0.259 115.995 115.700 0.060 0.000 2.709 134 S HA 0.851 5.321 4.470 0.000 0.000 0.302 134 S C 0.120 174.807 174.600 0.145 0.000 1.127 134 S CA -0.169 58.089 58.200 0.097 0.000 0.905 134 S CB 1.330 64.600 63.200 0.118 0.000 1.151 134 S HN 2.053 nan 8.310 nan 0.000 0.510 135 A N 0.800 123.702 122.820 0.138 0.000 2.462 135 A HA 0.465 4.785 4.320 0.000 0.000 0.243 135 A C -0.491 177.254 177.584 0.270 0.000 1.076 135 A CA -0.393 51.734 52.037 0.149 0.000 0.773 135 A CB -0.099 18.945 19.000 0.074 0.000 1.010 135 A HN 0.919 nan 8.150 nan 0.000 0.493 136 W N 4.122 125.420 121.300 -0.003 0.000 1.851 136 W HA 0.201 4.861 4.660 0.000 0.000 0.303 136 W C -1.270 175.246 176.519 -0.005 0.000 0.969 136 W CA -0.786 56.558 57.345 -0.002 0.000 1.537 136 W CB 0.743 30.203 29.460 -0.000 0.000 1.682 136 W HN 0.827 nan 8.180 nan 0.000 0.367 137 N N 1.144 119.818 118.700 -0.044 0.000 2.476 137 N HA 0.451 5.191 4.740 0.000 0.000 0.276 137 N C -0.610 174.843 175.510 -0.094 0.000 1.204 137 N CA -0.257 52.770 53.050 -0.038 0.000 0.974 137 N CB 1.553 40.018 38.487 -0.036 0.000 1.204 137 N HN -0.090 nan 8.380 nan 0.000 0.543 138 S N 0.683 116.352 115.700 -0.051 0.000 2.502 138 S HA 0.531 5.001 4.470 0.000 0.000 0.304 138 S C -2.593 171.972 174.600 -0.058 0.000 1.097 138 S CA -1.028 57.139 58.200 -0.055 0.000 1.045 138 S CB 2.115 65.304 63.200 -0.017 0.000 1.019 138 S HN 0.325 nan 8.310 nan 0.000 0.481 139 P HA 0.239 nan 4.420 nan 0.000 0.272 139 P C -0.976 176.290 177.300 -0.057 0.000 1.223 139 P CA -0.401 62.656 63.100 -0.073 0.000 0.784 139 P CB 0.403 32.071 31.700 -0.054 0.000 0.923 140 Q N 0.688 120.438 119.800 -0.082 0.000 2.327 140 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 140 Q C -1.209 174.743 176.000 -0.079 0.000 1.022 140 Q CA -0.775 54.989 55.803 -0.064 0.000 0.773 140 Q CB 1.836 30.535 28.738 -0.066 0.000 1.251 140 Q HN 0.166 nan 8.270 nan 0.000 0.457 141 V N 2.331 122.228 119.914 -0.029 0.000 2.513 141 V HA 0.373 4.494 4.120 0.000 0.000 0.299 141 V C -0.630 175.465 176.094 0.002 0.000 1.035 141 V CA -0.665 61.640 62.300 0.008 0.000 0.889 141 V CB 2.082 33.971 31.823 0.110 0.000 0.988 141 V HN 0.684 nan 8.190 nan 0.000 0.440 142 D N 1.758 122.173 120.400 0.024 0.000 2.269 142 D HA 0.749 5.389 4.640 0.000 0.000 0.244 142 D C -1.080 175.263 176.300 0.071 0.000 0.992 142 D CA 0.011 54.014 54.000 0.004 0.000 0.894 142 D CB 2.228 43.011 40.800 -0.028 0.000 1.248 142 D HN 0.480 nan 8.370 nan 0.000 0.468 143 V N 0.850 120.762 119.914 -0.004 0.000 2.924 143 V HA 0.461 4.581 4.120 0.000 0.000 0.300 143 V C -1.830 174.238 176.094 -0.044 0.000 1.227 143 V CA -0.665 61.639 62.300 0.005 0.000 0.954 143 V CB 1.883 33.605 31.823 -0.168 0.000 1.055 143 V HN 0.654 nan 8.190 nan 0.000 0.429 144 E N 5.820 126.037 120.200 0.029 0.000 2.195 144 E HA 0.758 5.108 4.350 0.000 0.000 0.271 144 E C -1.324 175.353 176.600 0.130 0.000 0.923 144 E CA -0.982 55.443 56.400 0.043 0.000 0.790 144 E CB 2.791 32.525 29.700 0.056 0.000 1.155 144 E HN 0.610 nan 8.360 nan 0.000 0.402 145 L N 2.925 124.277 121.223 0.215 0.000 2.431 145 L HA 0.558 4.898 4.340 0.000 0.000 0.266 145 L C -1.772 175.223 176.870 0.208 0.000 0.978 145 L CA -0.586 54.358 54.840 0.173 0.000 0.822 145 L CB 1.751 43.871 42.059 0.102 0.000 1.310 145 L HN 0.720 nan 8.230 nan 0.000 0.409 146 I N 5.746 126.413 120.570 0.162 0.000 2.478 146 I HA 0.415 4.585 4.170 0.000 0.000 0.287 146 I C -0.955 175.174 176.117 0.020 0.000 1.042 146 I CA -0.541 60.805 61.300 0.076 0.000 1.067 146 I CB 1.838 39.899 38.000 0.102 0.000 1.233 146 I HN 0.441 nan 8.210 nan 0.000 0.431 147 L N 5.692 126.882 121.223 -0.056 0.000 2.334 147 L HA 0.611 4.951 4.340 0.000 0.000 0.275 147 L C -0.244 176.537 176.870 -0.147 0.000 1.036 147 L CA -0.426 54.363 54.840 -0.086 0.000 0.807 147 L CB 1.877 43.868 42.059 -0.114 0.000 1.231 147 L HN 0.614 nan 8.230 nan 0.000 0.438 148 E N 1.734 121.869 120.200 -0.108 0.000 2.308 148 E HA 0.229 4.579 4.350 0.000 0.000 0.275 148 E C -1.175 175.395 176.600 -0.049 0.000 0.890 148 E CA -0.716 55.624 56.400 -0.100 0.000 0.754 148 E CB 1.733 31.407 29.700 -0.044 0.000 1.207 148 E HN 0.521 nan 8.360 nan 0.000 0.426 149 E N 4.784 124.983 120.200 -0.002 0.000 2.529 149 E HA 0.010 4.360 4.350 0.000 0.000 0.259 149 E C -1.745 174.886 176.600 0.050 0.000 0.966 149 E CA -0.841 55.610 56.400 0.084 0.000 0.937 149 E CB 0.239 30.050 29.700 0.185 0.000 0.923 149 E HN 0.397 nan 8.360 nan 0.000 0.468 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.118 63.100 0.031 0.000 0.800 150 P CB 0.000 31.718 31.700 0.031 0.000 0.726