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 3cc4_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 0.000 174.828 174.900 -0.121 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 2 I N -1.969 118.504 120.570 -0.161 0.000 3.210 2 I HA 0.885 5.055 4.170 0.000 0.000 0.316 2 I C 0.024 176.010 176.117 -0.218 0.000 1.067 2 I CA -0.758 60.408 61.300 -0.224 0.000 1.047 2 I CB 1.847 39.643 38.000 -0.341 0.000 1.352 2 I HN 0.403 nan 8.210 nan 0.000 0.565 3 S N -0.419 115.143 115.700 -0.230 0.000 2.627 3 S HA 0.489 4.959 4.470 0.000 0.000 0.283 3 S C -1.248 173.230 174.600 -0.203 0.000 1.127 3 S CA -0.466 57.622 58.200 -0.186 0.000 0.863 3 S CB 1.207 64.368 63.200 -0.065 0.000 1.121 3 S HN 0.458 nan 8.310 nan 0.000 0.479 4 Y N 2.243 122.538 120.300 -0.009 0.000 2.677 4 Y HA 0.018 4.568 4.550 0.000 0.000 0.335 4 Y C 1.974 177.871 175.900 -0.004 0.000 1.162 4 Y CA 0.041 58.153 58.100 0.021 0.000 1.483 4 Y CB 0.157 38.633 38.460 0.026 0.000 1.209 4 Y HN 0.789 nan 8.280 nan 0.000 0.528 5 S N 0.683 116.461 115.700 0.131 0.000 2.561 5 S HA 0.096 4.566 4.470 0.000 0.000 0.225 5 S C 0.329 174.913 174.600 -0.026 0.000 0.977 5 S CA -0.026 58.207 58.200 0.055 0.000 0.926 5 S CB -0.157 63.107 63.200 0.107 0.000 0.769 5 S HN 0.281 nan 8.310 nan 0.000 0.533 6 V N 1.583 121.453 119.914 -0.074 0.000 2.735 6 V HA 0.367 4.487 4.120 0.000 0.000 0.310 6 V C -0.234 175.821 176.094 -0.064 0.000 1.061 6 V CA -1.102 61.100 62.300 -0.164 0.000 0.913 6 V CB 2.017 33.569 31.823 -0.452 0.000 1.005 6 V HN 0.296 nan 8.190 nan 0.000 0.428 7 E N 2.079 122.243 120.200 -0.061 0.000 2.398 7 E HA 0.551 4.901 4.350 0.000 0.000 0.263 7 E C -0.230 176.332 176.600 -0.063 0.000 1.046 7 E CA -0.054 56.318 56.400 -0.045 0.000 0.908 7 E CB 1.190 30.868 29.700 -0.036 0.000 0.963 7 E HN 0.837 nan 8.360 nan 0.000 0.431 8 A N 2.853 125.631 122.820 -0.071 0.000 2.408 8 A HA 0.221 4.541 4.320 0.000 0.000 0.295 8 A C -1.243 176.303 177.584 -0.063 0.000 1.040 8 A CA -0.796 51.192 52.037 -0.083 0.000 0.707 8 A CB 1.283 20.201 19.000 -0.137 0.000 1.235 8 A HN 0.676 nan 8.150 nan 0.000 0.418 9 D N 4.337 124.711 120.400 -0.043 0.000 2.344 9 D HA 0.313 4.953 4.640 0.000 0.000 0.253 9 D C -0.804 175.495 176.300 -0.002 0.000 1.255 9 D CA -1.398 52.591 54.000 -0.019 0.000 0.894 9 D CB 1.071 41.865 40.800 -0.010 0.000 1.067 9 D HN 0.270 nan 8.370 nan 0.000 0.492 10 P HA -0.187 nan 4.420 nan 0.000 0.218 10 P C 0.279 177.654 177.300 0.124 0.000 1.146 10 P CA 1.047 64.174 63.100 0.044 0.000 0.813 10 P CB 0.357 32.072 31.700 0.025 0.000 0.778 11 D N -0.516 119.951 120.400 0.111 0.000 2.277 11 D HA -0.032 4.608 4.640 0.000 0.000 0.208 11 D C 1.382 177.863 176.300 0.302 0.000 0.962 11 D CA 1.535 55.633 54.000 0.163 0.000 0.865 11 D CB -0.126 40.724 40.800 0.083 0.000 0.939 11 D HN 0.361 nan 8.370 nan 0.000 0.510 12 T N -3.017 111.643 114.554 0.176 0.000 3.288 12 T HA 0.251 4.601 4.350 0.000 0.000 0.293 12 T C 0.315 174.885 174.700 -0.216 0.000 1.008 12 T CA -0.443 61.685 62.100 0.048 0.000 0.929 12 T CB 0.858 69.732 68.868 0.011 0.000 1.152 12 T HN -0.240 nan 8.240 nan 0.000 0.517 13 T N 1.356 115.807 114.554 -0.173 0.000 2.896 13 T HA 0.766 5.116 4.350 0.000 0.000 0.297 13 T C -1.775 172.817 174.700 -0.179 0.000 1.108 13 T CA -0.415 61.539 62.100 -0.243 0.000 1.004 13 T CB 1.783 70.577 68.868 -0.123 0.000 1.159 13 T HN 0.499 nan 8.240 nan 0.000 0.499 14 A N 2.734 125.448 122.820 -0.176 0.000 2.398 14 A HA 0.798 5.118 4.320 0.000 0.000 0.301 14 A C -0.855 176.698 177.584 -0.053 0.000 1.041 14 A CA -0.718 51.288 52.037 -0.052 0.000 0.711 14 A CB 1.188 20.165 19.000 -0.038 0.000 1.240 14 A HN 0.708 nan 8.150 nan 0.000 0.420 15 K N 0.408 120.783 120.400 -0.042 0.000 2.221 15 K HA 0.874 5.194 4.320 0.000 0.000 0.243 15 K C -0.518 176.135 176.600 0.088 0.000 0.968 15 K CA -0.470 55.784 56.287 -0.054 0.000 0.846 15 K CB 2.418 34.736 32.500 -0.303 0.000 1.141 15 K HN 1.069 nan 8.250 nan 0.000 0.434 16 A N 1.854 124.802 122.820 0.213 0.000 2.605 16 A HA 0.678 4.998 4.320 0.000 0.000 0.294 16 A C -1.550 176.147 177.584 0.187 0.000 1.062 16 A CA -0.721 51.423 52.037 0.178 0.000 0.682 16 A CB 1.389 20.444 19.000 0.092 0.000 1.278 16 A HN 0.611 nan 8.150 nan 0.000 0.410 17 M N 1.326 120.973 119.600 0.078 0.000 2.569 17 M HA 0.537 5.017 4.480 0.000 0.000 0.279 17 M C -1.738 174.527 176.300 -0.057 0.000 1.253 17 M CA -0.409 54.876 55.300 -0.024 0.000 0.867 17 M CB 2.391 34.937 32.600 -0.091 0.000 1.727 17 M HN 0.622 nan 8.290 nan 0.000 0.467 18 L N 2.319 123.483 121.223 -0.098 0.000 2.365 18 L HA 0.642 4.982 4.340 0.000 0.000 0.273 18 L C -0.728 176.093 176.870 -0.082 0.000 1.000 18 L CA -1.013 53.769 54.840 -0.098 0.000 0.819 18 L CB 1.744 43.712 42.059 -0.152 0.000 1.284 18 L HN 0.575 nan 8.230 nan 0.000 0.418 19 R N 2.160 122.623 120.500 -0.062 0.000 2.599 19 R HA 0.284 4.624 4.340 0.000 0.000 0.295 19 R C -0.187 176.085 176.300 -0.045 0.000 0.963 19 R CA -0.762 55.304 56.100 -0.056 0.000 0.883 19 R CB 1.525 31.795 30.300 -0.050 0.000 1.171 19 R HN 0.626 nan 8.270 nan 0.000 0.450 20 E N 1.260 121.431 120.200 -0.048 0.000 2.365 20 E HA -0.253 4.097 4.350 0.000 0.000 0.237 20 E C -0.397 176.185 176.600 -0.030 0.000 1.238 20 E CA 0.733 57.107 56.400 -0.042 0.000 0.718 20 E CB -0.468 29.210 29.700 -0.037 0.000 1.218 20 E HN 0.182 nan 8.360 nan 0.000 0.387 21 R N 1.114 121.598 120.500 -0.027 0.000 2.421 21 R HA 0.053 4.393 4.340 0.000 0.000 0.305 21 R C 0.402 176.702 176.300 -0.001 0.000 1.039 21 R CA 0.336 56.429 56.100 -0.011 0.000 1.003 21 R CB 0.318 30.613 30.300 -0.009 0.000 0.959 21 R HN 0.330 nan 8.270 nan 0.000 0.427 22 Q N 4.476 124.277 119.800 0.003 0.000 2.534 22 Q HA 0.194 4.534 4.340 0.000 0.000 0.223 22 Q C 0.178 176.189 176.000 0.017 0.000 1.239 22 Q CA 0.207 56.012 55.803 0.003 0.000 0.936 22 Q CB 0.268 29.007 28.738 0.003 0.000 1.457 22 Q HN 0.474 nan 8.270 nan 0.000 0.547 23 M N -1.974 117.639 119.600 0.023 0.000 2.721 23 M HA 0.481 4.961 4.480 0.000 0.000 0.271 23 M C -0.672 175.638 176.300 0.016 0.000 1.259 23 M CA -1.094 54.231 55.300 0.041 0.000 0.835 23 M CB 1.763 34.418 32.600 0.092 0.000 1.689 23 M HN 0.053 nan 8.290 nan 0.000 0.470 24 S N 0.557 116.238 115.700 -0.033 0.000 2.516 24 S HA 0.173 4.643 4.470 0.000 0.000 0.282 24 S C 0.293 174.864 174.600 -0.049 0.000 1.286 24 S CA -0.419 57.679 58.200 -0.169 0.000 1.066 24 S CB 0.057 62.895 63.200 -0.603 0.000 0.884 24 S HN 0.650 nan 8.310 nan 0.000 0.491 25 F N 5.552 125.383 119.950 -0.199 0.000 2.206 25 F HA 0.122 4.649 4.527 0.000 0.000 0.298 25 F C 1.876 177.544 175.800 -0.220 0.000 1.090 25 F CA 1.422 59.327 58.000 -0.157 0.000 1.323 25 F CB -0.400 38.507 39.000 -0.154 0.000 1.028 25 F HN 0.692 nan 8.300 nan 0.000 0.492 26 K N -0.677 119.426 120.400 -0.495 0.000 2.103 26 K HA -0.196 4.124 4.320 0.000 0.000 0.207 26 K C 1.919 178.237 176.600 -0.471 0.000 1.048 26 K CA 1.930 57.778 56.287 -0.733 0.000 0.930 26 K CB -0.527 31.501 32.500 -0.787 0.000 0.716 26 K HN 0.515 nan 8.250 nan 0.000 0.444 27 H N -0.607 118.237 119.070 -0.377 0.000 2.436 27 H HA 0.043 4.599 4.556 0.000 0.000 0.294 27 H C 2.149 177.334 175.328 -0.239 0.000 1.048 27 H CA 0.500 56.362 56.048 -0.311 0.000 1.353 27 H CB 0.370 30.086 29.762 -0.076 0.000 1.414 27 H HN 0.081 nan 8.280 nan 0.000 0.536 28 S N 0.663 116.346 115.700 -0.028 0.000 2.383 28 S HA -0.099 4.371 4.470 0.000 0.000 0.227 28 S C 1.858 176.406 174.600 -0.086 0.000 1.026 28 S CA 0.944 59.187 58.200 0.071 0.000 0.981 28 S CB 0.030 63.405 63.200 0.292 0.000 0.818 28 S HN 0.391 nan 8.310 nan 0.000 0.472 29 K N 1.594 121.819 120.400 -0.291 0.000 2.057 29 K HA 0.018 4.338 4.320 0.000 0.000 0.206 29 K C 2.429 178.884 176.600 -0.241 0.000 1.050 29 K CA 1.196 57.301 56.287 -0.305 0.000 0.935 29 K CB -0.327 31.922 32.500 -0.418 0.000 0.715 29 K HN 0.326 nan 8.250 nan 0.000 0.439 30 A N 1.514 124.170 122.820 -0.274 0.000 1.902 30 A HA -0.135 4.185 4.320 0.000 0.000 0.217 30 A C 2.133 179.612 177.584 -0.174 0.000 1.181 30 A CA 1.272 53.170 52.037 -0.232 0.000 0.623 30 A CB -0.532 18.264 19.000 -0.340 0.000 0.818 30 A HN 0.163 nan 8.150 nan 0.000 0.443 31 I N -0.504 119.913 120.570 -0.256 0.000 2.233 31 I HA -0.210 3.960 4.170 0.000 0.000 0.243 31 I C 3.000 178.895 176.117 -0.369 0.000 1.093 31 I CA 0.880 61.959 61.300 -0.368 0.000 1.380 31 I CB -0.389 37.139 38.000 -0.786 0.000 1.067 31 I HN 0.346 nan 8.210 nan 0.000 0.413 32 A N 1.069 123.692 122.820 -0.329 0.000 1.873 32 A HA -0.295 4.025 4.320 0.000 0.000 0.218 32 A C 2.436 179.959 177.584 -0.101 0.000 1.193 32 A CA 2.185 54.168 52.037 -0.090 0.000 0.629 32 A CB -0.819 18.204 19.000 0.039 0.000 0.826 32 A HN 0.376 nan 8.150 nan 0.000 0.447 33 R N -0.532 119.890 120.500 -0.129 0.000 2.096 33 R HA -0.246 4.094 4.340 0.000 0.000 0.240 33 R C 2.098 178.319 176.300 -0.132 0.000 1.139 33 R CA 2.165 58.189 56.100 -0.127 0.000 0.952 33 R CB -0.270 29.939 30.300 -0.151 0.000 0.854 33 R HN 0.517 nan 8.270 nan 0.000 0.436 34 E N 0.704 120.816 120.200 -0.146 0.000 2.152 34 E HA -0.114 4.236 4.350 0.000 0.000 0.192 34 E C 1.820 178.269 176.600 -0.252 0.000 0.983 34 E CA 1.402 57.688 56.400 -0.190 0.000 0.818 34 E CB -0.148 29.459 29.700 -0.155 0.000 0.758 34 E HN 0.674 nan 8.360 nan 0.000 0.467 35 I N -2.149 118.316 120.570 -0.175 0.000 3.419 35 I HA 0.141 4.311 4.170 0.000 0.000 0.286 35 I C 0.881 176.954 176.117 -0.074 0.000 1.268 35 I CA -0.133 61.089 61.300 -0.130 0.000 1.414 35 I CB -0.055 37.936 38.000 -0.016 0.000 1.074 35 I HN -0.185 nan 8.210 nan 0.000 0.457 36 K N 2.182 122.541 120.400 -0.069 0.000 2.412 36 K HA 0.278 4.598 4.320 0.000 0.000 0.281 36 K C 1.122 177.693 176.600 -0.048 0.000 1.027 36 K CA 1.096 57.359 56.287 -0.040 0.000 0.989 36 K CB 0.363 32.839 32.500 -0.039 0.000 0.935 36 K HN 0.519 nan 8.250 nan 0.000 0.475 37 G N 3.356 112.140 108.800 -0.026 0.000 2.284 37 G HA2 -0.252 3.708 3.960 0.000 0.000 0.230 37 G HA3 -0.252 3.708 3.960 0.000 0.000 0.230 37 G C -0.071 174.810 174.900 -0.033 0.000 1.021 37 G CA -0.090 44.993 45.100 -0.029 0.000 0.619 37 G HN 0.593 nan 8.290 nan 0.000 0.510 38 K N 0.947 121.321 120.400 -0.044 0.000 2.219 38 K HA 0.463 4.783 4.320 0.000 0.000 0.258 38 K C 0.409 177.002 176.600 -0.011 0.000 1.008 38 K CA 0.210 56.474 56.287 -0.039 0.000 0.928 38 K CB 0.505 32.969 32.500 -0.059 0.000 0.983 38 K HN 0.106 nan 8.250 nan 0.000 0.484 39 T N 0.679 115.231 114.554 -0.002 0.000 2.904 39 T HA 0.149 4.499 4.350 0.000 0.000 0.290 39 T C 1.339 176.054 174.700 0.025 0.000 1.018 39 T CA 0.033 62.138 62.100 0.008 0.000 1.075 39 T CB 1.227 70.100 68.868 0.009 0.000 0.986 39 T HN 0.644 nan 8.240 nan 0.000 0.523 40 A N 2.998 125.835 122.820 0.028 0.000 1.948 40 A HA -0.023 4.298 4.320 0.000 0.000 0.220 40 A C 2.358 179.976 177.584 0.056 0.000 1.177 40 A CA 2.249 54.313 52.037 0.045 0.000 0.636 40 A CB -1.226 17.798 19.000 0.040 0.000 0.815 40 A HN 0.919 nan 8.150 nan 0.000 0.449 41 G N -1.030 107.799 108.800 0.048 0.000 2.403 41 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 41 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 41 G C 1.425 176.361 174.900 0.061 0.000 1.154 41 G CA 0.867 45.998 45.100 0.052 0.000 0.784 41 G HN 0.641 nan 8.290 nan 0.000 0.538 42 E N 0.361 120.594 120.200 0.055 0.000 2.106 42 E HA 0.002 4.352 4.350 0.000 0.000 0.192 42 E C 2.865 179.529 176.600 0.106 0.000 0.984 42 E CA 0.738 57.176 56.400 0.063 0.000 0.806 42 E CB -0.104 29.614 29.700 0.030 0.000 0.750 42 E HN 0.402 nan 8.360 nan 0.000 0.458 43 A N 0.612 123.491 122.820 0.099 0.000 1.930 43 A HA -0.115 4.205 4.320 0.000 0.000 0.217 43 A C 2.416 180.107 177.584 0.178 0.000 1.175 43 A CA 0.940 53.068 52.037 0.151 0.000 0.627 43 A CB -0.412 18.658 19.000 0.117 0.000 0.815 43 A HN 0.109 nan 8.150 nan 0.000 0.443 44 V N 0.613 120.601 119.914 0.124 0.000 2.307 44 V HA -0.213 3.907 4.120 0.000 0.000 0.245 44 V C 2.102 178.248 176.094 0.086 0.000 1.045 44 V CA 2.191 64.550 62.300 0.100 0.000 1.024 44 V CB -0.760 31.109 31.823 0.077 0.000 0.651 44 V HN 0.483 nan 8.190 nan 0.000 0.449 45 D N -1.049 119.406 120.400 0.091 0.000 2.178 45 D HA -0.187 4.453 4.640 0.000 0.000 0.201 45 D C 1.909 178.261 176.300 0.087 0.000 0.980 45 D CA 1.432 55.478 54.000 0.077 0.000 0.842 45 D CB -0.199 40.646 40.800 0.076 0.000 0.948 45 D HN 0.586 nan 8.370 nan 0.000 0.472 46 Y N 1.457 121.768 120.300 0.020 0.000 2.133 46 Y HA -0.099 4.451 4.550 0.000 0.000 0.287 46 Y C 2.177 178.088 175.900 0.018 0.000 1.134 46 Y CA 1.236 59.345 58.100 0.015 0.000 1.133 46 Y CB -0.516 37.946 38.460 0.005 0.000 0.987 46 Y HN -0.130 nan 8.280 nan 0.000 0.502 47 L N 0.112 121.262 121.223 -0.122 0.000 2.191 47 L HA -0.177 4.163 4.340 0.000 0.000 0.212 47 L C 2.227 179.021 176.870 -0.127 0.000 1.103 47 L CA 1.533 56.269 54.840 -0.174 0.000 0.769 47 L CB -0.470 41.597 42.059 0.013 0.000 0.908 47 L HN 0.298 nan 8.230 nan 0.000 0.438 48 E N 0.025 120.185 120.200 -0.067 0.000 2.208 48 E HA -0.126 4.224 4.350 0.000 0.000 0.193 48 E C 2.250 178.808 176.600 -0.069 0.000 0.988 48 E CA 0.886 57.261 56.400 -0.042 0.000 0.828 48 E CB -0.032 29.663 29.700 -0.009 0.000 0.763 48 E HN 0.488 nan 8.360 nan 0.000 0.478 49 A N 0.664 123.420 122.820 -0.106 0.000 2.016 49 A HA -0.045 4.275 4.320 0.000 0.000 0.217 49 A C 2.332 179.844 177.584 -0.120 0.000 1.162 49 A CA 0.526 52.503 52.037 -0.100 0.000 0.662 49 A CB -0.097 18.854 19.000 -0.082 0.000 0.812 49 A HN 0.077 nan 8.150 nan 0.000 0.450 50 V N 0.122 119.917 119.914 -0.199 0.000 2.379 50 V HA -0.198 3.922 4.120 0.000 0.000 0.245 50 V C 2.337 178.415 176.094 -0.026 0.000 1.044 50 V CA 1.797 64.026 62.300 -0.119 0.000 1.036 50 V CB -0.598 31.064 31.823 -0.269 0.000 0.664 50 V HN 0.569 nan 8.190 nan 0.000 0.453 51 I N -0.061 120.473 120.570 -0.059 0.000 2.361 51 I HA -0.194 3.976 4.170 0.000 0.000 0.251 51 I C 2.448 178.526 176.117 -0.065 0.000 1.133 51 I CA 1.299 62.577 61.300 -0.037 0.000 1.413 51 I CB -0.197 37.788 38.000 -0.024 0.000 1.073 51 I HN 0.280 nan 8.210 nan 0.000 0.424 52 E N 0.648 120.800 120.200 -0.079 0.000 2.358 52 E HA 0.018 4.368 4.350 0.000 0.000 0.195 52 E C 1.452 177.949 176.600 -0.171 0.000 1.010 52 E CA 0.770 57.111 56.400 -0.098 0.000 0.856 52 E CB 0.017 29.674 29.700 -0.072 0.000 0.795 52 E HN 0.430 nan 8.360 nan 0.000 0.504 53 G N 0.558 109.221 108.800 -0.227 0.000 2.132 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 53 G C 0.484 175.174 174.900 -0.351 0.000 0.989 53 G CA 0.478 45.251 45.100 -0.545 0.000 0.676 53 G HN 0.287 nan 8.290 nan 0.000 0.522 54 D N -0.591 119.747 120.400 -0.104 0.000 2.355 54 D HA 0.178 4.818 4.640 0.000 0.000 0.206 54 D C 1.032 177.380 176.300 0.080 0.000 1.010 54 D CA 0.854 54.844 54.000 -0.016 0.000 0.875 54 D CB 0.484 41.268 40.800 -0.026 0.000 0.966 54 D HN 0.471 nan 8.370 nan 0.000 0.512 55 Q N 0.770 120.638 119.800 0.113 0.000 2.292 55 Q HA 0.319 4.659 4.340 0.000 0.000 0.270 55 Q C -2.713 173.346 176.000 0.098 0.000 1.024 55 Q CA -1.909 53.952 55.803 0.097 0.000 0.768 55 Q CB 3.254 31.980 28.738 -0.019 0.000 1.250 55 Q HN -0.091 nan 8.270 nan 0.000 0.447 56 P HA 0.185 nan 4.420 nan 0.000 0.286 56 P C -0.830 176.404 177.300 -0.110 0.000 1.261 56 P CA -0.410 62.508 63.100 -0.303 0.000 0.821 56 P CB 1.396 32.848 31.700 -0.414 0.000 1.013 57 V N 5.332 125.144 119.914 -0.171 0.000 2.406 57 V HA 0.213 4.333 4.120 0.000 0.000 0.272 57 V C -2.033 174.101 176.094 0.066 0.000 1.043 57 V CA -1.893 60.444 62.300 0.063 0.000 0.915 57 V CB 0.849 32.747 31.823 0.126 0.000 0.988 57 V HN 0.524 nan 8.190 nan 0.000 0.466 58 P HA 0.142 nan 4.420 nan 0.000 0.267 58 P C -0.669 176.847 177.300 0.360 0.000 1.205 58 P CA 0.301 63.514 63.100 0.188 0.000 0.765 58 P CB 0.138 31.895 31.700 0.095 0.000 0.828 59 F N 3.368 123.351 119.950 0.056 0.000 2.291 59 F HA 0.245 4.772 4.527 0.000 0.000 0.368 59 F C 1.419 177.239 175.800 0.033 0.000 1.085 59 F CA -0.507 57.514 58.000 0.034 0.000 1.165 59 F CB 0.911 39.965 39.000 0.090 0.000 1.429 59 F HN 0.249 nan 8.300 nan 0.000 0.503 60 K N 1.246 121.521 120.400 -0.208 0.000 2.211 60 K HA -0.065 4.255 4.320 0.000 0.000 0.201 60 K C 1.631 178.006 176.600 -0.375 0.000 1.052 60 K CA 0.585 56.446 56.287 -0.709 0.000 0.973 60 K CB 0.295 32.162 32.500 -1.054 0.000 0.766 60 K HN 0.564 nan 8.250 nan 0.000 0.466 61 Q N -0.037 119.577 119.800 -0.309 0.000 2.388 61 Q HA 0.006 4.346 4.340 0.000 0.000 0.204 61 Q C 0.214 175.961 176.000 -0.422 0.000 0.946 61 Q CA 0.337 55.902 55.803 -0.396 0.000 0.880 61 Q CB 0.702 29.106 28.738 -0.556 0.000 0.997 61 Q HN 0.335 nan 8.270 nan 0.000 0.552 62 H N 1.805 120.811 119.070 -0.108 0.000 2.652 62 H HA 0.126 4.682 4.556 0.000 0.000 0.233 62 H C -0.354 175.031 175.328 0.095 0.000 1.762 62 H CA -0.020 55.990 56.048 -0.062 0.000 1.285 62 H CB -0.068 29.581 29.762 -0.187 0.000 1.668 62 H HN 0.409 nan 8.280 nan 0.000 0.550 63 N N -0.368 118.466 118.700 0.223 0.000 2.200 63 N HA -0.080 4.660 4.740 0.000 0.000 0.224 63 N C -0.025 175.618 175.510 0.222 0.000 1.179 63 N CA -0.377 52.859 53.050 0.310 0.000 0.877 63 N CB 0.092 38.806 38.487 0.379 0.000 1.072 63 N HN 0.086 nan 8.380 nan 0.000 0.519 64 S N -0.299 115.502 115.700 0.169 0.000 2.509 64 S HA 0.439 4.909 4.470 0.000 0.000 0.287 64 S C 1.398 176.065 174.600 0.111 0.000 1.248 64 S CA 0.192 58.465 58.200 0.122 0.000 1.089 64 S CB 0.022 63.279 63.200 0.094 0.000 0.900 64 S HN 0.734 nan 8.310 nan 0.000 0.496 65 G N 1.827 110.680 108.800 0.087 0.000 2.199 65 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 65 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 65 G C 0.093 175.028 174.900 0.059 0.000 0.982 65 G CA -0.140 44.997 45.100 0.061 0.000 0.632 65 G HN 1.148 nan 8.290 nan 0.000 0.529 66 V N 1.898 121.870 119.914 0.097 0.000 2.521 66 V HA 0.513 4.633 4.120 0.000 0.000 0.286 66 V C 1.531 177.656 176.094 0.052 0.000 1.034 66 V CA 0.274 62.618 62.300 0.073 0.000 1.045 66 V CB 0.989 32.877 31.823 0.109 0.000 0.974 66 V HN 0.764 nan 8.190 nan 0.000 0.480 67 G N 3.269 112.070 108.800 0.001 0.000 2.483 67 G HA2 0.223 4.183 3.960 0.000 0.000 0.248 67 G HA3 0.223 4.183 3.960 0.000 0.000 0.248 67 G C -0.196 174.739 174.900 0.059 0.000 1.248 67 G CA -0.382 44.706 45.100 -0.020 0.000 0.838 67 G HN 0.853 nan 8.290 nan 0.000 0.566 68 H N 0.941 119.958 119.070 -0.088 0.000 2.790 68 H HA 0.181 4.737 4.556 0.000 0.000 0.358 68 H C -0.018 175.257 175.328 -0.089 0.000 1.103 68 H CA -0.150 55.833 56.048 -0.109 0.000 1.426 68 H CB 0.947 30.638 29.762 -0.117 0.000 1.424 68 H HN 0.118 nan 8.280 nan 0.000 0.599 69 K N 1.433 121.842 120.400 0.014 0.000 2.345 69 K HA 0.096 4.416 4.320 0.000 0.000 0.255 69 K C 0.811 177.404 176.600 -0.011 0.000 0.934 69 K CA -0.422 55.857 56.287 -0.013 0.000 0.801 69 K CB 2.081 34.533 32.500 -0.081 0.000 1.137 69 K HN 0.719 nan 8.250 nan 0.000 0.424 70 S N 1.974 117.680 115.700 0.010 0.000 2.382 70 S HA -0.130 4.340 4.470 0.000 0.000 0.228 70 S C 1.167 175.772 174.600 0.007 0.000 1.027 70 S CA 0.963 59.167 58.200 0.007 0.000 0.991 70 S CB -0.069 63.140 63.200 0.015 0.000 0.823 70 S HN 0.555 nan 8.310 nan 0.000 0.469 71 K N 0.945 121.356 120.400 0.019 0.000 2.525 71 K HA 0.204 4.524 4.320 0.000 0.000 0.192 71 K C -0.349 176.267 176.600 0.027 0.000 1.029 71 K CA 0.047 56.351 56.287 0.029 0.000 1.029 71 K CB 0.011 32.541 32.500 0.051 0.000 0.814 71 K HN 0.246 nan 8.250 nan 0.000 0.503 72 V N 2.686 122.606 119.914 0.011 0.000 2.427 72 V HA 0.004 4.124 4.120 0.000 0.000 0.268 72 V C 0.135 176.249 176.094 0.033 0.000 1.046 72 V CA -0.336 61.983 62.300 0.031 0.000 0.970 72 V CB 0.820 32.665 31.823 0.037 0.000 1.001 72 V HN 0.160 nan 8.190 nan 0.000 0.476 73 D N 4.081 124.509 120.400 0.047 0.000 2.249 73 D HA 0.384 5.024 4.640 0.000 0.000 0.246 73 D C 1.068 177.410 176.300 0.070 0.000 1.114 73 D CA 0.752 54.776 54.000 0.039 0.000 0.854 73 D CB 1.650 42.465 40.800 0.025 0.000 1.132 73 D HN 0.842 nan 8.370 nan 0.000 0.461 74 G N 3.848 112.685 108.800 0.061 0.000 2.184 74 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 74 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 74 G C -0.053 174.973 174.900 0.210 0.000 0.975 74 G CA 0.430 45.587 45.100 0.094 0.000 0.642 74 G HN 0.558 nan 8.290 nan 0.000 0.536 75 W N -0.420 120.835 121.300 -0.074 0.000 2.988 75 W HA 0.423 5.083 4.660 0.000 0.000 0.355 75 W C -0.149 176.281 176.519 -0.147 0.000 1.233 75 W CA 0.327 57.614 57.345 -0.097 0.000 1.176 75 W CB 0.899 30.315 29.460 -0.073 0.000 1.477 75 W HN 0.088 nan 8.180 nan 0.000 0.582 76 D N 1.031 120.800 120.400 -1.052 0.000 2.995 76 D HA 0.215 4.855 4.640 0.000 0.000 0.289 76 D C 0.553 176.530 176.300 -0.537 0.000 1.116 76 D CA 0.297 53.763 54.000 -0.890 0.000 0.994 76 D CB -0.736 39.202 40.800 -1.437 0.000 1.209 76 D HN 0.292 nan 8.370 nan 0.000 0.458 77 A N -0.041 122.521 122.820 -0.430 0.000 2.401 77 A HA 0.643 4.963 4.320 0.000 0.000 0.259 77 A C 0.497 178.139 177.584 0.096 0.000 1.103 77 A CA 0.359 52.401 52.037 0.009 0.000 0.789 77 A CB 0.358 19.473 19.000 0.192 0.000 1.035 77 A HN 0.507 nan 8.150 nan 0.000 0.491 78 G N 1.060 109.770 108.800 -0.150 0.000 2.673 78 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 78 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 78 G C -0.945 173.481 174.900 -0.790 0.000 1.450 78 G CA -0.684 44.169 45.100 -0.412 0.000 0.837 78 G HN 0.828 nan 8.290 nan 0.000 0.505 79 R N -1.404 118.381 120.500 -1.192 0.000 2.906 79 R HA 0.525 4.865 4.340 0.000 0.000 0.258 79 R C -1.359 174.361 176.300 -0.965 0.000 1.156 79 R CA -0.889 54.552 56.100 -1.097 0.000 0.996 79 R CB 1.659 31.303 30.300 -1.094 0.000 1.259 79 R HN 0.512 nan 8.270 nan 0.000 0.462 80 Y N 0.955 121.087 120.300 -0.280 0.000 2.638 80 Y HA 0.275 4.825 4.550 0.000 0.000 0.367 80 Y C -1.921 173.893 175.900 -0.143 0.000 1.001 80 Y CA -1.928 56.065 58.100 -0.178 0.000 1.133 80 Y CB 0.703 39.081 38.460 -0.136 0.000 1.199 80 Y HN 0.168 nan 8.280 nan 0.000 0.642 81 P HA 0.017 nan 4.420 nan 0.000 0.266 81 P C 0.231 177.550 177.300 0.031 0.000 1.419 81 P CA 0.192 63.255 63.100 -0.062 0.000 1.112 81 P CB 0.694 32.268 31.700 -0.209 0.000 1.438 82 E N 3.028 123.261 120.200 0.054 0.000 2.106 82 E HA -0.205 4.145 4.350 0.000 0.000 0.192 82 E C 1.788 178.435 176.600 0.078 0.000 0.984 82 E CA 0.703 57.135 56.400 0.053 0.000 0.806 82 E CB -0.234 29.489 29.700 0.038 0.000 0.750 82 E HN 0.266 nan 8.360 nan 0.000 0.458 83 K N 0.839 121.301 120.400 0.104 0.000 2.002 83 K HA -0.112 4.208 4.320 0.000 0.000 0.209 83 K C 2.244 178.930 176.600 0.144 0.000 1.048 83 K CA 1.400 57.755 56.287 0.114 0.000 0.930 83 K CB -0.290 32.281 32.500 0.119 0.000 0.714 83 K HN 0.215 nan 8.250 nan 0.000 0.438 84 A N 0.225 123.156 122.820 0.186 0.000 2.015 84 A HA -0.069 4.251 4.320 0.000 0.000 0.219 84 A C 2.075 179.836 177.584 0.295 0.000 1.163 84 A CA 1.687 53.876 52.037 0.253 0.000 0.646 84 A CB -0.326 18.836 19.000 0.269 0.000 0.806 84 A HN 0.327 nan 8.150 nan 0.000 0.448 85 S N -0.302 115.494 115.700 0.161 0.000 2.387 85 S HA -0.084 4.386 4.470 0.000 0.000 0.226 85 S C 1.874 176.574 174.600 0.167 0.000 1.026 85 S CA 1.323 59.598 58.200 0.124 0.000 0.972 85 S CB -0.151 63.064 63.200 0.025 0.000 0.814 85 S HN 0.624 nan 8.310 nan 0.000 0.477 86 K N 1.273 121.751 120.400 0.130 0.000 2.211 86 K HA 0.059 4.379 4.320 0.000 0.000 0.203 86 K C 2.177 178.848 176.600 0.119 0.000 1.050 86 K CA 1.010 57.359 56.287 0.104 0.000 0.945 86 K CB -0.178 32.367 32.500 0.076 0.000 0.732 86 K HN 0.322 nan 8.250 nan 0.000 0.451 87 A N 0.277 123.191 122.820 0.157 0.000 1.930 87 A HA -0.038 4.282 4.320 0.000 0.000 0.215 87 A C 1.735 179.373 177.584 0.091 0.000 1.176 87 A CA 0.816 52.919 52.037 0.110 0.000 0.632 87 A CB -0.395 18.671 19.000 0.110 0.000 0.819 87 A HN 0.161 nan 8.150 nan 0.000 0.445 88 F N 0.030 120.006 119.950 0.045 0.000 2.325 88 F HA 0.042 4.569 4.527 0.000 0.000 0.299 88 F C 1.943 177.770 175.800 0.046 0.000 1.090 88 F CA 0.838 58.867 58.000 0.047 0.000 1.392 88 F CB -0.115 38.918 39.000 0.055 0.000 1.053 88 F HN 0.098 nan 8.300 nan 0.000 0.521 89 L N -0.661 120.688 121.223 0.210 0.000 2.217 89 L HA -0.172 4.168 4.340 0.000 0.000 0.211 89 L C 1.713 178.632 176.870 0.083 0.000 1.107 89 L CA 0.932 55.851 54.840 0.131 0.000 0.783 89 L CB -0.470 41.650 42.059 0.101 0.000 0.919 89 L HN -0.004 nan 8.230 nan 0.000 0.442 90 D N -0.172 120.265 120.400 0.061 0.000 2.183 90 D HA -0.144 4.496 4.640 0.000 0.000 0.203 90 D C 1.977 178.285 176.300 0.012 0.000 0.969 90 D CA 0.795 54.813 54.000 0.030 0.000 0.842 90 D CB 0.074 40.883 40.800 0.016 0.000 0.957 90 D HN 0.106 nan 8.370 nan 0.000 0.484 91 L N 0.083 121.301 121.223 -0.010 0.000 2.109 91 L HA 0.010 4.350 4.340 0.000 0.000 0.207 91 L C 1.823 178.705 176.870 0.021 0.000 1.086 91 L CA 1.326 56.145 54.840 -0.036 0.000 0.760 91 L CB -0.231 41.737 42.059 -0.152 0.000 0.910 91 L HN -0.005 nan 8.230 nan 0.000 0.437 92 L N -0.805 120.453 121.223 0.058 0.000 2.395 92 L HA -0.063 4.277 4.340 0.000 0.000 0.218 92 L C 2.395 179.302 176.870 0.061 0.000 1.130 92 L CA 0.842 55.727 54.840 0.074 0.000 0.826 92 L CB -0.362 41.760 42.059 0.105 0.000 0.941 92 L HN 0.414 nan 8.230 nan 0.000 0.451 93 E N 0.526 120.757 120.200 0.052 0.000 2.112 93 E HA -0.214 4.136 4.350 0.000 0.000 0.190 93 E C 1.849 178.474 176.600 0.040 0.000 0.979 93 E CA 1.029 57.456 56.400 0.045 0.000 0.814 93 E CB 0.187 29.910 29.700 0.038 0.000 0.762 93 E HN 0.416 nan 8.360 nan 0.000 0.460 94 N N 0.208 118.929 118.700 0.035 0.000 2.135 94 N HA -0.116 4.624 4.740 0.000 0.000 0.186 94 N C 1.722 177.261 175.510 0.048 0.000 1.027 94 N CA 1.708 54.778 53.050 0.034 0.000 0.849 94 N CB -0.166 38.336 38.487 0.025 0.000 1.002 94 N HN 0.212 nan 8.380 nan 0.000 0.425 95 A N 0.100 122.951 122.820 0.052 0.000 1.865 95 A HA -0.108 4.212 4.320 0.000 0.000 0.217 95 A C 2.344 179.967 177.584 0.066 0.000 1.191 95 A CA 1.786 53.858 52.037 0.059 0.000 0.623 95 A CB -1.056 17.977 19.000 0.054 0.000 0.826 95 A HN 0.199 nan 8.150 nan 0.000 0.444 96 V N -0.105 119.847 119.914 0.064 0.000 2.515 96 V HA -0.145 3.975 4.120 0.000 0.000 0.250 96 V C 2.720 178.865 176.094 0.085 0.000 1.058 96 V CA 1.777 64.120 62.300 0.072 0.000 1.064 96 V CB -1.316 30.545 31.823 0.062 0.000 0.675 96 V HN 0.639 nan 8.190 nan 0.000 0.461 97 G N 0.071 108.915 108.800 0.073 0.000 2.404 97 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 97 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 97 G C 1.374 176.333 174.900 0.100 0.000 1.174 97 G CA 0.963 46.106 45.100 0.071 0.000 0.780 97 G HN 0.605 nan 8.290 nan 0.000 0.537 98 N N 0.839 119.599 118.700 0.100 0.000 2.166 98 N HA -0.017 4.723 4.740 0.000 0.000 0.186 98 N C 2.511 178.140 175.510 0.199 0.000 1.019 98 N CA 0.709 53.839 53.050 0.133 0.000 0.856 98 N CB -0.110 38.441 38.487 0.106 0.000 0.993 98 N HN 0.357 nan 8.380 nan 0.000 0.426 99 A N 1.400 124.340 122.820 0.200 0.000 1.898 99 A HA -0.150 4.170 4.320 0.000 0.000 0.216 99 A C 1.641 179.402 177.584 0.296 0.000 1.181 99 A CA 1.462 53.688 52.037 0.315 0.000 0.620 99 A CB -0.222 18.906 19.000 0.212 0.000 0.819 99 A HN 0.120 nan 8.150 nan 0.000 0.442 100 D N -1.518 118.996 120.400 0.190 0.000 2.183 100 D HA -0.106 4.534 4.640 0.000 0.000 0.203 100 D C 1.664 178.029 176.300 0.108 0.000 0.969 100 D CA 1.490 55.571 54.000 0.134 0.000 0.842 100 D CB -0.434 40.432 40.800 0.110 0.000 0.957 100 D HN 0.680 nan 8.370 nan 0.000 0.484 101 H N 0.766 119.858 119.070 0.036 0.000 2.462 101 H HA 0.070 4.625 4.556 0.000 0.000 0.292 101 H C 1.550 176.860 175.328 -0.030 0.000 1.049 101 H CA 1.249 57.301 56.048 0.007 0.000 1.334 101 H CB 0.199 29.973 29.762 0.019 0.000 1.404 101 H HN 0.086 nan 8.280 nan 0.000 0.544 102 Q N -1.131 118.639 119.800 -0.051 0.000 2.425 102 Q HA 0.149 4.489 4.340 0.000 0.000 0.204 102 Q C 0.954 176.691 176.000 -0.438 0.000 0.933 102 Q CA 0.435 56.102 55.803 -0.226 0.000 0.939 102 Q CB 0.861 29.537 28.738 -0.104 0.000 1.044 102 Q HN 0.698 nan 8.270 nan 0.000 0.513 103 G N 0.068 108.695 108.800 -0.288 0.000 2.176 103 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 103 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 103 G C -0.059 174.707 174.900 -0.223 0.000 0.986 103 G CA -0.399 44.536 45.100 -0.274 0.000 0.643 103 G HN 0.251 nan 8.290 nan 0.000 0.522 104 F N 0.493 120.443 119.950 -0.000 0.000 2.362 104 F HA 0.558 5.085 4.527 0.000 0.000 0.311 104 F C 0.803 176.610 175.800 0.012 0.000 1.161 104 F CA -0.386 57.617 58.000 0.005 0.000 1.085 104 F CB 0.640 39.645 39.000 0.009 0.000 1.311 104 F HN -0.044 nan 8.300 nan 0.000 0.524 105 D N 0.447 120.999 120.400 0.253 0.000 2.499 105 D HA 0.203 4.843 4.640 0.000 0.000 0.225 105 D C 1.097 177.465 176.300 0.112 0.000 1.124 105 D CA -0.108 53.973 54.000 0.135 0.000 0.938 105 D CB 0.754 41.611 40.800 0.095 0.000 1.014 105 D HN 0.588 nan 8.370 nan 0.000 0.517 106 G N 2.814 111.685 108.800 0.117 0.000 2.513 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 106 G C 1.248 176.177 174.900 0.050 0.000 1.160 106 G CA 0.691 45.841 45.100 0.083 0.000 0.767 106 G HN 0.531 nan 8.290 nan 0.000 0.571 107 E N 0.498 120.728 120.200 0.051 0.000 2.077 107 E HA 0.004 4.354 4.350 0.000 0.000 0.193 107 E C 2.764 179.383 176.600 0.031 0.000 0.989 107 E CA 0.749 57.174 56.400 0.042 0.000 0.800 107 E CB -0.184 29.542 29.700 0.042 0.000 0.746 107 E HN 0.430 nan 8.360 nan 0.000 0.452 108 A N 0.773 123.610 122.820 0.029 0.000 2.239 108 A HA 0.006 4.326 4.320 0.000 0.000 0.209 108 A C 1.083 178.669 177.584 0.002 0.000 1.171 108 A CA 0.219 52.267 52.037 0.019 0.000 0.768 108 A CB -0.279 18.736 19.000 0.025 0.000 0.790 108 A HN 0.119 nan 8.150 nan 0.000 0.478 109 M N 1.356 120.950 119.600 -0.009 0.000 2.200 109 M HA 0.114 4.594 4.480 0.000 0.000 0.355 109 M C -0.227 176.054 176.300 -0.031 0.000 1.283 109 M CA 0.162 55.435 55.300 -0.045 0.000 1.124 109 M CB 0.827 33.373 32.600 -0.090 0.000 1.625 109 M HN 0.142 nan 8.290 nan 0.000 0.463 110 T N 4.172 118.703 114.554 -0.038 0.000 2.907 110 T HA 0.312 4.662 4.350 0.000 0.000 0.298 110 T C 0.404 175.094 174.700 -0.016 0.000 1.017 110 T CA -0.306 61.781 62.100 -0.023 0.000 1.118 110 T CB 0.336 69.189 68.868 -0.024 0.000 0.948 110 T HN 0.461 nan 8.240 nan 0.000 0.531 111 I N 3.678 124.248 120.570 0.001 0.000 2.311 111 I HA 0.103 4.273 4.170 0.000 0.000 0.297 111 I C 1.701 177.835 176.117 0.029 0.000 1.131 111 I CA -0.093 61.219 61.300 0.020 0.000 1.289 111 I CB 0.390 38.408 38.000 0.030 0.000 1.446 111 I HN 0.703 nan 8.210 nan 0.000 0.524 112 K N 5.148 125.572 120.400 0.040 0.000 2.062 112 K HA -0.068 4.252 4.320 0.000 0.000 0.205 112 K C 0.562 177.252 176.600 0.150 0.000 1.051 112 K CA 1.211 57.535 56.287 0.062 0.000 0.941 112 K CB 0.308 32.831 32.500 0.039 0.000 0.719 112 K HN 0.562 nan 8.250 nan 0.000 0.440 113 H N -0.951 118.138 119.070 0.032 0.000 2.954 113 H HA 0.325 4.881 4.556 0.000 0.000 0.361 113 H C -2.116 173.266 175.328 0.089 0.000 1.122 113 H CA -0.682 55.402 56.048 0.060 0.000 1.217 113 H CB 2.097 31.904 29.762 0.074 0.000 1.776 113 H HN -0.060 nan 8.280 nan 0.000 0.533 114 V N 3.992 123.691 119.914 -0.359 0.000 2.697 114 V HA 0.721 4.841 4.120 0.000 0.000 0.300 114 V C -1.719 174.210 176.094 -0.275 0.000 1.115 114 V CA 0.121 62.300 62.300 -0.202 0.000 0.912 114 V CB 1.163 33.005 31.823 0.031 0.000 1.024 114 V HN 0.960 nan 8.190 nan 0.000 0.431 115 A N 5.230 127.920 122.820 -0.215 0.000 2.520 115 A HA 1.007 5.327 4.320 0.000 0.000 0.298 115 A C -0.551 176.953 177.584 -0.133 0.000 1.051 115 A CA -0.068 51.859 52.037 -0.182 0.000 0.690 115 A CB 1.941 20.815 19.000 -0.209 0.000 1.281 115 A HN 2.089 nan 8.150 nan 0.000 0.402 116 A N 1.323 124.054 122.820 -0.147 0.000 2.312 116 A HA 0.795 5.115 4.320 0.000 0.000 0.326 116 A C -0.749 176.766 177.584 -0.116 0.000 1.172 116 A CA -0.339 51.706 52.037 0.012 0.000 0.821 116 A CB 0.378 19.510 19.000 0.221 0.000 1.166 116 A HN 0.965 nan 8.150 nan 0.000 0.493 117 H N 0.405 119.602 119.070 0.212 0.000 2.667 117 H HA 0.389 4.945 4.556 0.000 0.000 0.353 117 H C -0.542 174.561 175.328 -0.375 0.000 1.072 117 H CA -0.591 55.453 56.048 -0.006 0.000 1.214 117 H CB 1.695 31.433 29.762 -0.040 0.000 1.600 117 H HN 0.657 nan 8.280 nan 0.000 0.527 118 K N 2.891 122.798 120.400 -0.822 0.000 2.292 118 K HA 0.148 4.468 4.320 0.000 0.000 0.290 118 K C 0.121 176.502 176.600 -0.365 0.000 1.083 118 K CA -0.102 55.668 56.287 -0.862 0.000 0.918 118 K CB 0.457 32.225 32.500 -1.219 0.000 1.089 118 K HN 0.447 nan 8.250 nan 0.000 0.473 119 V N 3.160 122.933 119.914 -0.235 0.000 3.406 119 V HA 0.149 4.269 4.120 0.000 0.000 0.263 119 V C 0.848 176.867 176.094 -0.125 0.000 1.172 119 V CA 1.204 63.418 62.300 -0.144 0.000 1.140 119 V CB 0.094 31.853 31.823 -0.106 0.000 0.784 119 V HN 1.062 nan 8.190 nan 0.000 0.467 120 G N -0.599 108.115 108.800 -0.143 0.000 2.343 120 G HA2 0.257 4.217 3.960 0.000 0.000 0.289 120 G HA3 0.257 4.217 3.960 0.000 0.000 0.289 120 G C -1.593 173.248 174.900 -0.099 0.000 1.295 120 G CA -0.724 44.313 45.100 -0.105 0.000 0.869 120 G HN 0.111 nan 8.290 nan 0.000 0.522 121 E N -0.339 119.820 120.200 -0.069 0.000 2.293 121 E HA 0.399 4.749 4.350 0.000 0.000 0.270 121 E C -0.945 175.634 176.600 -0.034 0.000 0.879 121 E CA -0.671 55.695 56.400 -0.055 0.000 0.756 121 E CB 2.755 32.425 29.700 -0.049 0.000 1.208 121 E HN 0.464 nan 8.360 nan 0.000 0.428 122 Q N 3.118 122.903 119.800 -0.025 0.000 2.406 122 Q HA 0.087 4.427 4.340 0.000 0.000 0.242 122 Q C -0.619 175.385 176.000 0.007 0.000 1.036 122 Q CA -0.495 55.304 55.803 -0.008 0.000 0.904 122 Q CB 0.617 29.353 28.738 -0.003 0.000 1.244 122 Q HN 0.384 nan 8.270 nan 0.000 0.478 123 Q N 1.899 121.706 119.800 0.012 0.000 2.315 123 Q HA 0.229 4.569 4.340 0.000 0.000 0.289 123 Q C -0.094 175.938 176.000 0.054 0.000 1.044 123 Q CA 0.490 56.310 55.803 0.028 0.000 0.920 123 Q CB 1.029 29.779 28.738 0.021 0.000 1.214 123 Q HN 0.738 nan 8.270 nan 0.000 0.392 124 G N 1.456 110.310 108.800 0.089 0.000 2.672 124 G HA2 0.625 4.585 3.960 0.000 0.000 0.292 124 G HA3 0.625 4.585 3.960 0.000 0.000 0.292 124 G C -1.377 173.616 174.900 0.155 0.000 1.375 124 G CA -0.655 44.527 45.100 0.136 0.000 0.890 124 G HN 0.384 nan 8.290 nan 0.000 0.476 125 R N -0.381 120.194 120.500 0.124 0.000 2.574 125 R HA 0.628 4.968 4.340 0.000 0.000 0.288 125 R C -1.043 175.257 176.300 -0.000 0.000 1.004 125 R CA -0.849 55.301 56.100 0.083 0.000 0.895 125 R CB 1.875 32.198 30.300 0.038 0.000 1.191 125 R HN 0.516 nan 8.270 nan 0.000 0.444 126 K N 4.195 124.573 120.400 -0.037 0.000 2.413 126 K HA 0.565 4.885 4.320 0.000 0.000 0.257 126 K C -2.701 173.805 176.600 -0.156 0.000 0.946 126 K CA -2.197 53.941 56.287 -0.249 0.000 0.823 126 K CB 1.689 33.838 32.500 -0.585 0.000 1.109 126 K HN 0.263 nan 8.250 nan 0.000 0.427 127 P HA 0.212 nan 4.420 nan 0.000 0.271 127 P C -0.788 176.452 177.300 -0.100 0.000 1.226 127 P CA -0.296 62.745 63.100 -0.099 0.000 0.765 127 P CB 0.740 32.385 31.700 -0.093 0.000 0.835 128 R N 1.991 122.457 120.500 -0.057 0.000 2.893 128 R HA 0.766 5.106 4.340 0.000 0.000 0.245 128 R C 0.119 176.402 176.300 -0.028 0.000 1.192 128 R CA -1.159 54.917 56.100 -0.040 0.000 1.077 128 R CB 0.499 30.792 30.300 -0.011 0.000 1.253 128 R HN 0.412 nan 8.270 nan 0.000 0.505 129 A N 0.781 123.590 122.820 -0.018 0.000 2.327 129 A HA 0.348 4.668 4.320 0.000 0.000 0.255 129 A C 0.434 178.014 177.584 -0.007 0.000 1.099 129 A CA -0.126 51.903 52.037 -0.013 0.000 0.801 129 A CB 0.003 18.999 19.000 -0.007 0.000 1.062 129 A HN 0.767 nan 8.150 nan 0.000 0.496 130 M N -1.195 118.401 119.600 -0.006 0.000 2.899 130 M HA -0.198 4.282 4.480 0.000 0.000 0.195 130 M C 0.991 177.289 176.300 -0.004 0.000 0.603 130 M CA 1.532 56.829 55.300 -0.004 0.000 0.712 130 M CB -2.800 29.800 32.600 0.000 0.000 2.569 130 M HN 2.476 nan 8.290 nan 0.000 0.406 131 G N 0.334 109.129 108.800 -0.008 0.000 2.147 131 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 131 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 131 G C 0.105 175.001 174.900 -0.007 0.000 1.005 131 G CA 0.698 45.793 45.100 -0.008 0.000 0.713 131 G HN 0.803 nan 8.290 nan 0.000 0.515 132 R N 0.053 120.549 120.500 -0.006 0.000 2.787 132 R HA 0.830 5.170 4.340 0.000 0.000 0.271 132 R C -0.491 175.806 176.300 -0.004 0.000 0.993 132 R CA 0.039 56.139 56.100 -0.001 0.000 0.993 132 R CB 1.683 31.986 30.300 0.005 0.000 1.155 132 R HN 0.840 nan 8.270 nan 0.000 0.486 133 A N 1.671 124.492 122.820 0.002 0.000 2.393 133 A HA 0.532 4.853 4.320 0.000 0.000 0.306 133 A C -0.907 176.693 177.584 0.026 0.000 1.050 133 A CA -0.628 51.411 52.037 0.003 0.000 0.724 133 A CB 1.586 20.584 19.000 -0.004 0.000 1.248 133 A HN 0.861 nan 8.150 nan 0.000 0.424 134 S N 0.960 116.688 115.700 0.046 0.000 2.689 134 S HA 0.860 5.330 4.470 0.000 0.000 0.306 134 S C 0.254 174.934 174.600 0.132 0.000 1.104 134 S CA -0.150 58.101 58.200 0.085 0.000 0.973 134 S CB 1.465 64.727 63.200 0.104 0.000 1.121 134 S HN 2.042 nan 8.310 nan 0.000 0.523 135 A N 0.826 123.730 122.820 0.140 0.000 2.445 135 A HA 0.437 4.757 4.320 0.000 0.000 0.242 135 A C -0.446 177.320 177.584 0.303 0.000 1.075 135 A CA -0.425 51.710 52.037 0.163 0.000 0.777 135 A CB -0.107 18.948 19.000 0.091 0.000 1.013 135 A HN 0.926 nan 8.150 nan 0.000 0.493 136 W N 4.012 125.312 121.300 -0.000 0.000 1.851 136 W HA 0.189 4.849 4.660 0.000 0.000 0.303 136 W C -1.187 175.330 176.519 -0.002 0.000 0.969 136 W CA -0.782 56.564 57.345 0.001 0.000 1.537 136 W CB 0.731 30.193 29.460 0.002 0.000 1.682 136 W HN 0.816 nan 8.180 nan 0.000 0.367 137 N N 1.230 119.915 118.700 -0.026 0.000 2.482 137 N HA 0.399 5.139 4.740 0.000 0.000 0.279 137 N C -0.543 174.905 175.510 -0.103 0.000 1.182 137 N CA -0.217 52.811 53.050 -0.037 0.000 0.969 137 N CB 1.693 40.163 38.487 -0.029 0.000 1.201 137 N HN -0.088 nan 8.380 nan 0.000 0.523 138 S N 1.023 116.688 115.700 -0.058 0.000 2.478 138 S HA 0.495 4.965 4.470 0.000 0.000 0.312 138 S C -2.591 171.974 174.600 -0.060 0.000 1.094 138 S CA -1.108 57.054 58.200 -0.063 0.000 1.081 138 S CB 1.888 65.072 63.200 -0.027 0.000 1.007 138 S HN 0.335 nan 8.310 nan 0.000 0.475 139 P HA 0.245 nan 4.420 nan 0.000 0.275 139 P C -0.968 176.295 177.300 -0.061 0.000 1.227 139 P CA -0.383 62.674 63.100 -0.071 0.000 0.781 139 P CB 0.374 32.042 31.700 -0.053 0.000 0.906 140 Q N 1.266 121.015 119.800 -0.084 0.000 2.347 140 Q HA 0.457 4.797 4.340 0.000 0.000 0.262 140 Q C -0.912 175.029 176.000 -0.099 0.000 0.980 140 Q CA -0.781 54.979 55.803 -0.072 0.000 0.867 140 Q CB 1.462 30.160 28.738 -0.068 0.000 1.242 140 Q HN 0.205 nan 8.270 nan 0.000 0.453 141 V N 2.000 121.881 119.914 -0.055 0.000 2.581 141 V HA 0.407 4.527 4.120 0.000 0.000 0.303 141 V C -0.647 175.429 176.094 -0.030 0.000 1.041 141 V CA -0.815 61.462 62.300 -0.038 0.000 0.907 141 V CB 2.079 33.945 31.823 0.072 0.000 0.994 141 V HN 0.667 nan 8.190 nan 0.000 0.442 142 D N 1.659 122.048 120.400 -0.018 0.000 2.362 142 D HA 0.659 5.299 4.640 0.000 0.000 0.247 142 D C -1.131 175.185 176.300 0.028 0.000 1.050 142 D CA -0.026 53.962 54.000 -0.019 0.000 0.839 142 D CB 2.205 42.989 40.800 -0.027 0.000 1.283 142 D HN 0.456 nan 8.370 nan 0.000 0.477 143 V N 2.097 121.983 119.914 -0.047 0.000 2.686 143 V HA 0.485 4.605 4.120 0.000 0.000 0.306 143 V C -1.296 174.750 176.094 -0.080 0.000 1.065 143 V CA -0.684 61.577 62.300 -0.065 0.000 0.894 143 V CB 1.754 33.432 31.823 -0.243 0.000 1.004 143 V HN 0.605 nan 8.190 nan 0.000 0.424 144 E N 6.041 126.237 120.200 -0.005 0.000 2.214 144 E HA 0.714 5.064 4.350 0.000 0.000 0.274 144 E C -1.276 175.380 176.600 0.093 0.000 0.977 144 E CA -0.956 55.458 56.400 0.024 0.000 0.827 144 E CB 2.563 32.287 29.700 0.039 0.000 1.130 144 E HN 0.549 nan 8.360 nan 0.000 0.394 145 L N 2.840 124.185 121.223 0.203 0.000 2.470 145 L HA 0.499 4.839 4.340 0.000 0.000 0.268 145 L C -1.843 175.150 176.870 0.205 0.000 0.964 145 L CA -0.547 54.391 54.840 0.162 0.000 0.839 145 L CB 1.741 43.853 42.059 0.089 0.000 1.276 145 L HN 0.727 nan 8.230 nan 0.000 0.403 146 I N 6.047 126.716 120.570 0.164 0.000 2.410 146 I HA 0.392 4.562 4.170 0.000 0.000 0.286 146 I C -0.768 175.369 176.117 0.033 0.000 1.009 146 I CA -0.495 60.855 61.300 0.082 0.000 1.111 146 I CB 1.618 39.676 38.000 0.095 0.000 1.262 146 I HN 0.441 nan 8.210 nan 0.000 0.443 147 L N 6.165 127.374 121.223 -0.023 0.000 2.307 147 L HA 0.517 4.857 4.340 0.000 0.000 0.282 147 L C 0.006 176.792 176.870 -0.139 0.000 1.051 147 L CA -0.234 54.568 54.840 -0.063 0.000 0.804 147 L CB 1.603 43.620 42.059 -0.071 0.000 1.197 147 L HN 0.626 nan 8.230 nan 0.000 0.431 148 E N 1.953 122.072 120.200 -0.134 0.000 2.312 148 E HA 0.269 4.619 4.350 0.000 0.000 0.267 148 E C -1.102 175.389 176.600 -0.182 0.000 0.894 148 E CA -0.770 55.527 56.400 -0.171 0.000 0.773 148 E CB 1.813 31.457 29.700 -0.094 0.000 1.241 148 E HN 0.503 nan 8.360 nan 0.000 0.432 149 E N 3.648 123.720 120.200 -0.213 0.000 2.376 149 E HA 0.098 4.448 4.350 0.000 0.000 0.266 149 E C -1.813 174.747 176.600 -0.067 0.000 1.009 149 E CA -1.259 55.055 56.400 -0.143 0.000 0.902 149 E CB 0.555 30.198 29.700 -0.096 0.000 0.972 149 E HN 0.351 nan 8.360 nan 0.000 0.439 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 150 P CB 0.000 31.694 31.700 -0.011 0.000 0.726