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 3dxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.343 122.557 120.200 0.023 0.000 2.257 2 E HA 0.058 4.409 4.350 0.002 0.000 0.278 2 E C -0.235 176.386 176.600 0.035 0.000 1.049 2 E CA -0.255 56.162 56.400 0.029 0.000 0.876 2 E CB 0.792 30.509 29.700 0.029 0.000 1.035 2 E HN 0.545 nan 8.360 nan 0.000 0.419 3 T N 1.448 116.026 114.554 0.039 0.000 2.802 3 T HA 0.203 4.554 4.350 0.002 0.000 0.305 3 T C 1.287 176.022 174.700 0.058 0.000 1.053 3 T CA -0.093 62.033 62.100 0.043 0.000 1.058 3 T CB 1.498 70.390 68.868 0.040 0.000 0.988 3 T HN 0.490 nan 8.240 nan 0.000 0.539 4 A N 1.753 124.608 122.820 0.058 0.000 1.908 4 A HA 0.130 4.452 4.320 0.002 0.000 0.218 4 A C 2.695 180.346 177.584 0.112 0.000 1.181 4 A CA 1.966 54.051 52.037 0.079 0.000 0.627 4 A CB -1.566 17.469 19.000 0.059 0.000 0.818 4 A HN 1.297 nan 8.150 nan 0.000 0.445 5 A N -0.206 122.662 122.820 0.080 0.000 1.902 5 A HA 0.150 4.471 4.320 0.002 0.000 0.217 5 A C 2.509 180.188 177.584 0.158 0.000 1.181 5 A CA 2.149 54.244 52.037 0.095 0.000 0.623 5 A CB -1.001 18.024 19.000 0.042 0.000 0.818 5 A HN 1.071 nan 8.150 nan 0.000 0.443 6 A N -0.317 122.569 122.820 0.111 0.000 1.898 6 A HA -0.144 4.178 4.320 0.002 0.000 0.216 6 A C 2.125 179.771 177.584 0.104 0.000 1.181 6 A CA 1.946 54.042 52.037 0.099 0.000 0.620 6 A CB -0.449 18.589 19.000 0.064 0.000 0.819 6 A HN 0.555 nan 8.150 nan 0.000 0.442 7 K N -1.400 119.063 120.400 0.105 0.000 2.103 7 K HA -0.178 4.143 4.320 0.002 0.000 0.207 7 K C 1.768 178.433 176.600 0.108 0.000 1.048 7 K CA 1.696 58.034 56.287 0.085 0.000 0.930 7 K CB -0.341 32.210 32.500 0.084 0.000 0.716 7 K HN 0.425 nan 8.250 nan 0.000 0.444 8 F N 2.129 122.124 119.950 0.075 0.000 2.134 8 F HA -0.157 4.371 4.527 0.001 0.000 0.299 8 F C 1.795 177.663 175.800 0.113 0.000 1.097 8 F CA 1.687 59.775 58.000 0.146 0.000 1.264 8 F CB 0.004 39.088 39.000 0.139 0.000 1.001 8 F HN 0.121 nan 8.300 nan 0.000 0.479 9 E N -0.044 120.282 120.200 0.210 0.000 2.077 9 E HA -0.263 4.088 4.350 0.002 0.000 0.193 9 E C 2.316 178.909 176.600 -0.012 0.000 0.989 9 E CA 1.212 57.675 56.400 0.105 0.000 0.800 9 E CB -0.312 29.478 29.700 0.149 0.000 0.746 9 E HN 0.423 nan 8.360 nan 0.000 0.452 10 R N 1.009 121.498 120.500 -0.018 0.000 2.075 10 R HA -0.141 4.201 4.340 0.002 0.000 0.232 10 R C 2.132 178.371 176.300 -0.101 0.000 1.126 10 R CA 1.404 57.484 56.100 -0.034 0.000 0.963 10 R CB 0.097 30.383 30.300 -0.024 0.000 0.858 10 R HN 0.174 nan 8.270 nan 0.000 0.435 11 Q N -1.482 118.144 119.800 -0.289 0.000 2.269 11 Q HA -0.066 4.275 4.340 0.002 0.000 0.201 11 Q C 0.835 176.228 176.000 -1.012 0.000 0.946 11 Q CA 0.819 56.240 55.803 -0.638 0.000 0.877 11 Q CB 0.487 28.706 28.738 -0.865 0.000 0.963 11 Q HN 0.579 nan 8.270 nan 0.000 0.472 12 H N -2.227 116.539 119.070 -0.507 0.000 3.622 12 H HA 0.243 4.800 4.556 0.002 0.000 0.259 12 H C 0.027 175.163 175.328 -0.321 0.000 1.145 12 H CA -0.034 55.605 56.048 -0.681 0.000 1.178 12 H CB 0.962 30.067 29.762 -1.096 0.000 1.542 12 H HN 0.078 nan 8.280 nan 0.000 0.586 13 M N 1.534 121.107 119.600 -0.046 0.000 2.157 13 M HA 0.209 4.690 4.480 0.002 0.000 0.354 13 M C -0.485 175.905 176.300 0.150 0.000 1.170 13 M CA -0.166 55.178 55.300 0.073 0.000 1.060 13 M CB 1.445 34.099 32.600 0.090 0.000 1.615 13 M HN -0.009 nan 8.290 nan 0.000 0.460 14 D N 1.204 121.698 120.400 0.156 0.000 2.517 14 D HA 0.299 4.940 4.640 0.002 0.000 0.263 14 D C 0.166 176.617 176.300 0.250 0.000 1.233 14 D CA -0.049 54.063 54.000 0.186 0.000 0.849 14 D CB 0.751 41.695 40.800 0.240 0.000 1.261 14 D HN 0.421 nan 8.370 nan 0.000 0.516 15 S N -0.296 115.496 115.700 0.153 0.000 2.474 15 S HA -0.090 4.382 4.470 0.002 0.000 0.235 15 S C 1.889 176.549 174.600 0.099 0.000 0.997 15 S CA 0.453 58.733 58.200 0.133 0.000 0.949 15 S CB 0.150 63.406 63.200 0.094 0.000 0.766 15 S HN 0.387 nan 8.310 nan 0.000 0.517 16 S N 0.601 116.348 115.700 0.079 0.000 2.399 16 S HA -0.029 4.442 4.470 0.002 0.000 0.231 16 S C 1.095 175.689 174.600 -0.010 0.000 1.022 16 S CA 0.894 59.111 58.200 0.030 0.000 0.983 16 S CB -0.039 63.173 63.200 0.020 0.000 0.803 16 S HN 0.581 nan 8.310 nan 0.000 0.480 17 T N -0.255 114.268 114.554 -0.052 0.000 2.885 17 T HA 0.370 4.721 4.350 0.002 0.000 0.285 17 T C 0.819 175.377 174.700 -0.236 0.000 1.019 17 T CA -0.665 61.334 62.100 -0.169 0.000 1.010 17 T CB 1.647 70.363 68.868 -0.255 0.000 1.022 17 T HN -0.006 nan 8.240 nan 0.000 0.466 18 S N 2.325 117.915 115.700 -0.182 0.000 2.453 18 S HA 0.258 4.729 4.470 0.002 0.000 0.231 18 S C 1.426 175.909 174.600 -0.195 0.000 1.005 18 S CA 0.810 58.937 58.200 -0.123 0.000 0.949 18 S CB 0.035 63.192 63.200 -0.071 0.000 0.774 18 S HN 0.932 nan 8.310 nan 0.000 0.510 19 A N -0.646 121.953 122.820 -0.368 0.000 1.902 19 A HA 0.540 4.861 4.320 0.002 0.000 0.171 19 A C 1.648 178.985 177.584 -0.410 0.000 2.094 19 A CA 0.797 52.614 52.037 -0.367 0.000 1.626 19 A CB -1.364 17.548 19.000 -0.146 0.000 1.568 19 A HN 0.479 nan 8.150 nan 0.000 0.280 20 A N 0.654 123.298 122.820 -0.295 0.000 1.888 20 A HA -0.271 4.050 4.320 0.002 0.000 0.249 20 A C 1.566 179.021 177.584 -0.215 0.000 2.120 20 A CA 2.461 54.377 52.037 -0.202 0.000 0.772 20 A CB -1.835 17.074 19.000 -0.151 0.000 0.844 20 A HN 1.890 nan 8.150 nan 0.000 0.525 21 S N -0.045 115.446 115.700 -0.348 0.000 3.691 21 S HA -0.030 4.441 4.470 0.002 0.000 0.273 21 S C 0.572 175.117 174.600 -0.092 0.000 0.803 21 S CA 0.445 58.407 58.200 -0.397 0.000 1.363 21 S CB -1.360 61.377 63.200 -0.771 0.000 1.509 21 S HN 1.852 nan 8.310 nan 0.000 0.442 22 S N 1.965 117.683 115.700 0.030 0.000 2.592 22 S HA 0.242 4.713 4.470 0.002 0.000 0.256 22 S C 1.525 176.168 174.600 0.073 0.000 1.369 22 S CA 0.129 58.353 58.200 0.041 0.000 0.984 22 S CB 0.908 64.136 63.200 0.046 0.000 0.919 22 S HN 0.657 nan 8.310 nan 0.000 0.576 23 S N 0.917 116.649 115.700 0.053 0.000 2.419 23 S HA -0.098 4.373 4.470 0.002 0.000 0.235 23 S C 1.459 176.111 174.600 0.087 0.000 1.019 23 S CA 1.184 59.423 58.200 0.064 0.000 0.982 23 S CB -0.915 62.311 63.200 0.042 0.000 0.789 23 S HN 0.729 nan 8.310 nan 0.000 0.490 24 N N -0.074 118.674 118.700 0.080 0.000 2.467 24 N HA 0.007 4.748 4.740 0.002 0.000 0.184 24 N C 1.099 176.656 175.510 0.079 0.000 1.106 24 N CA 0.282 53.372 53.050 0.068 0.000 0.892 24 N CB -0.368 38.140 38.487 0.035 0.000 0.969 24 N HN 0.585 nan 8.380 nan 0.000 0.454 25 Y N 1.429 121.719 120.300 -0.016 0.000 2.081 25 Y HA -0.316 4.236 4.550 0.002 0.000 0.280 25 Y C 2.326 178.187 175.900 -0.065 0.000 1.163 25 Y CA 1.623 59.692 58.100 -0.053 0.000 1.135 25 Y CB -0.448 37.981 38.460 -0.052 0.000 0.970 25 Y HN 0.031 nan 8.280 nan 0.000 0.498 26 c N 0.855 119.509 118.600 0.090 0.000 2.446 26 c HA -0.167 4.405 4.570 0.002 0.000 0.277 26 c C 2.489 176.523 174.090 -0.092 0.000 1.275 26 c CA 1.167 57.476 56.329 -0.033 0.000 1.727 26 c CB -1.378 41.208 42.510 0.126 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.486 27 N N 0.901 119.639 118.700 0.064 0.000 2.094 27 N HA -0.168 4.573 4.740 0.002 0.000 0.191 27 N C 1.760 177.259 175.510 -0.019 0.000 1.023 27 N CA 1.491 54.607 53.050 0.110 0.000 0.857 27 N CB -0.527 38.018 38.487 0.097 0.000 1.013 27 N HN 0.671 nan 8.380 nan 0.000 0.426 28 Q N -0.479 119.254 119.800 -0.112 0.000 2.049 28 Q HA 0.087 4.428 4.340 0.002 0.000 0.198 28 Q C 2.019 177.863 176.000 -0.261 0.000 0.971 28 Q CA 0.855 56.559 55.803 -0.165 0.000 0.833 28 Q CB -0.004 28.629 28.738 -0.175 0.000 0.896 28 Q HN 0.273 nan 8.270 nan 0.000 0.434 29 M N -0.172 119.152 119.600 -0.459 0.000 2.132 29 M HA -0.089 4.393 4.480 0.002 0.000 0.263 29 M C 2.093 178.205 176.300 -0.314 0.000 1.065 29 M CA 1.255 56.195 55.300 -0.600 0.000 1.122 29 M CB -0.533 31.313 32.600 -1.257 0.000 1.365 29 M HN 0.319 nan 8.290 nan 0.000 0.411 30 M N -0.235 119.221 119.600 -0.240 0.000 2.159 30 M HA -0.195 4.286 4.480 0.002 0.000 0.263 30 M C 2.077 178.332 176.300 -0.074 0.000 1.063 30 M CA 1.531 56.728 55.300 -0.172 0.000 1.110 30 M CB -1.259 31.038 32.600 -0.505 0.000 1.374 30 M HN 0.254 nan 8.290 nan 0.000 0.411 31 K N 0.472 120.836 120.400 -0.059 0.000 2.007 31 K HA -0.119 4.203 4.320 0.002 0.000 0.206 31 K C 2.191 178.765 176.600 -0.043 0.000 1.047 31 K CA 1.869 58.143 56.287 -0.022 0.000 0.937 31 K CB 0.016 32.506 32.500 -0.017 0.000 0.718 31 K HN 0.345 nan 8.250 nan 0.000 0.438 32 S N 0.353 116.004 115.700 -0.082 0.000 2.402 32 S HA -0.046 4.425 4.470 0.002 0.000 0.229 32 S C 1.653 176.214 174.600 -0.065 0.000 1.021 32 S CA 0.464 58.616 58.200 -0.080 0.000 0.974 32 S CB -0.187 62.944 63.200 -0.115 0.000 0.800 32 S HN 0.217 nan 8.310 nan 0.000 0.484 33 R N 1.733 122.193 120.500 -0.066 0.000 2.328 33 R HA 0.213 4.555 4.340 0.002 0.000 0.200 33 R C -0.128 176.158 176.300 -0.024 0.000 0.983 33 R CA 0.164 56.245 56.100 -0.031 0.000 1.062 33 R CB -1.387 28.930 30.300 0.027 0.000 0.956 33 R HN 0.465 nan 8.270 nan 0.000 0.479 34 N N 0.038 118.727 118.700 -0.019 0.000 2.754 34 N HA -0.165 4.577 4.740 0.002 0.000 0.248 34 N C 0.118 175.630 175.510 0.003 0.000 1.093 34 N CA 0.612 53.661 53.050 -0.002 0.000 0.699 34 N CB -1.570 36.916 38.487 -0.002 0.000 1.016 34 N HN 0.292 nan 8.380 nan 0.000 0.552 35 L N -0.935 120.287 121.223 -0.002 0.000 2.640 35 L HA 0.172 4.513 4.340 0.002 0.000 0.230 35 L C 1.632 178.542 176.870 0.067 0.000 1.123 35 L CA 1.052 55.892 54.840 -0.001 0.000 0.900 35 L CB 0.108 42.129 42.059 -0.063 0.000 1.146 35 L HN 0.325 nan 8.230 nan 0.000 0.484 36 T N -5.313 109.299 114.554 0.097 0.000 3.091 36 T HA 0.072 4.423 4.350 0.002 0.000 0.277 36 T C 1.425 176.255 174.700 0.217 0.000 0.996 36 T CA -0.346 61.862 62.100 0.181 0.000 0.897 36 T CB 0.409 69.386 68.868 0.182 0.000 1.109 36 T HN 0.074 nan 8.240 nan 0.000 0.534 37 K N 1.348 121.838 120.400 0.150 0.000 2.001 37 K HA -0.100 4.221 4.320 0.002 0.000 0.208 37 K C 1.316 178.066 176.600 0.249 0.000 1.048 37 K CA 1.797 58.175 56.287 0.152 0.000 0.932 37 K CB -0.006 32.542 32.500 0.080 0.000 0.715 37 K HN 0.211 nan 8.250 nan 0.000 0.437 38 D N -0.055 120.438 120.400 0.155 0.000 2.324 38 D HA 0.013 4.654 4.640 0.002 0.000 0.212 38 D C 0.488 176.654 176.300 -0.222 0.000 0.984 38 D CA 0.574 54.601 54.000 0.045 0.000 0.885 38 D CB 0.524 41.321 40.800 -0.007 0.000 0.996 38 D HN 0.326 nan 8.370 nan 0.000 0.505 39 R N -1.341 119.083 120.500 -0.126 0.000 2.781 39 R HA 0.502 4.844 4.340 0.002 0.000 0.268 39 R C -1.275 175.089 176.300 0.107 0.000 1.047 39 R CA -0.743 55.184 56.100 -0.289 0.000 0.925 39 R CB 0.645 30.802 30.300 -0.237 0.000 1.246 39 R HN -0.215 nan 8.270 nan 0.000 0.456 40 c N 1.738 120.427 118.600 0.148 0.000 2.416 40 c HA 0.297 4.868 4.570 0.002 0.000 0.355 40 c C 0.341 174.530 174.090 0.165 0.000 1.211 40 c CA -0.408 56.045 56.329 0.207 0.000 1.699 40 c CB -0.648 41.937 42.510 0.125 0.000 2.310 40 c HN 0.688 nan 8.230 nan 0.000 0.539 41 K N 4.678 125.193 120.400 0.192 0.000 2.453 41 K HA 0.022 4.343 4.320 0.002 0.000 0.280 41 K C -1.429 175.301 176.600 0.218 0.000 1.045 41 K CA -0.629 55.739 56.287 0.136 0.000 1.059 41 K CB 0.744 33.280 32.500 0.060 0.000 0.901 41 K HN 0.362 nan 8.250 nan 0.000 0.475 42 P HA -0.109 nan 4.420 nan 0.000 0.216 42 P C -0.509 176.899 177.300 0.181 0.000 1.153 42 P CA 0.642 63.826 63.100 0.140 0.000 0.848 42 P CB 0.329 32.072 31.700 0.073 0.000 0.787 43 V N -0.749 119.234 119.914 0.115 0.000 2.733 43 V HA 0.504 4.626 4.120 0.002 0.000 0.306 43 V C -0.867 175.216 176.094 -0.018 0.000 1.084 43 V CA -0.588 61.754 62.300 0.069 0.000 0.905 43 V CB 1.934 33.790 31.823 0.055 0.000 1.010 43 V HN -0.046 nan 8.190 nan 0.000 0.424 44 N N 1.294 119.928 118.700 -0.110 0.000 2.431 44 N HA 0.599 5.340 4.740 0.002 0.000 0.275 44 N C -1.202 174.058 175.510 -0.416 0.000 1.091 44 N CA -0.260 52.621 53.050 -0.282 0.000 0.922 44 N CB 2.378 40.613 38.487 -0.420 0.000 1.666 44 N HN 0.639 nan 8.380 nan 0.000 0.484 45 T N 2.543 116.745 114.554 -0.586 0.000 2.823 45 T HA 0.525 4.876 4.350 0.002 0.000 0.279 45 T C -0.941 173.277 174.700 -0.803 0.000 0.998 45 T CA -0.164 61.518 62.100 -0.698 0.000 0.994 45 T CB 0.244 68.435 68.868 -1.129 0.000 0.960 45 T HN 0.239 nan 8.240 nan 0.000 0.448 46 F N 1.571 121.335 119.950 -0.311 0.000 2.443 46 F HA 0.576 5.104 4.527 0.002 0.000 0.335 46 F C 0.061 175.573 175.800 -0.480 0.000 1.104 46 F CA -1.037 56.781 58.000 -0.304 0.000 1.013 46 F CB 1.409 40.343 39.000 -0.108 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.266 123.057 119.914 -0.205 0.000 2.398 47 V HA 0.260 4.381 4.120 0.002 0.000 0.286 47 V C -0.321 175.640 176.094 -0.222 0.000 1.026 47 V CA -0.830 61.341 62.300 -0.214 0.000 0.868 47 V CB 1.097 32.938 31.823 0.030 0.000 0.982 47 V HN 0.619 nan 8.190 nan 0.000 0.443 48 H N 4.030 123.141 119.070 0.069 0.000 2.432 48 H HA 0.545 5.102 4.556 0.002 0.000 0.226 48 H C -0.233 175.120 175.328 0.042 0.000 1.634 48 H CA -0.250 55.822 56.048 0.041 0.000 1.253 48 H CB 0.273 30.032 29.762 -0.005 0.000 1.584 48 H HN 0.638 nan 8.280 nan 0.000 0.545 49 E N 0.509 120.790 120.200 0.134 0.000 2.446 49 E HA 0.201 4.552 4.350 0.002 0.000 0.276 49 E C -0.101 176.558 176.600 0.099 0.000 0.969 49 E CA -0.778 55.685 56.400 0.104 0.000 0.800 49 E CB 2.062 31.816 29.700 0.090 0.000 1.341 49 E HN 0.361 nan 8.360 nan 0.000 0.460 50 S N 0.244 115.993 115.700 0.080 0.000 2.573 50 S HA -0.011 4.461 4.470 0.002 0.000 0.277 50 S C 1.239 175.889 174.600 0.084 0.000 1.346 50 S CA -0.449 57.795 58.200 0.074 0.000 1.034 50 S CB 0.501 63.736 63.200 0.057 0.000 0.879 50 S HN 0.550 nan 8.310 nan 0.000 0.528 51 L N 2.924 124.197 121.223 0.084 0.000 2.043 51 L HA -0.022 4.320 4.340 0.002 0.000 0.212 51 L C 2.628 179.539 176.870 0.070 0.000 1.075 51 L CA 2.523 57.419 54.840 0.092 0.000 0.752 51 L CB -1.565 40.545 42.059 0.085 0.000 0.891 51 L HN 0.971 nan 8.230 nan 0.000 0.432 52 A N -1.100 121.751 122.820 0.053 0.000 1.933 52 A HA -0.205 4.116 4.320 0.002 0.000 0.218 52 A C 1.979 179.586 177.584 0.037 0.000 1.175 52 A CA 1.797 53.857 52.037 0.038 0.000 0.628 52 A CB -0.762 18.258 19.000 0.034 0.000 0.814 52 A HN 0.521 nan 8.150 nan 0.000 0.444 53 D N -0.423 120.006 120.400 0.049 0.000 2.144 53 D HA -0.078 4.564 4.640 0.002 0.000 0.200 53 D C 2.012 178.342 176.300 0.049 0.000 0.978 53 D CA 1.293 55.324 54.000 0.051 0.000 0.833 53 D CB -0.231 40.604 40.800 0.059 0.000 0.961 53 D HN 0.239 nan 8.370 nan 0.000 0.470 54 V N 0.644 120.598 119.914 0.067 0.000 2.407 54 V HA -0.189 3.932 4.120 0.002 0.000 0.245 54 V C 2.393 178.486 176.094 -0.002 0.000 1.041 54 V CA 1.289 63.633 62.300 0.073 0.000 1.040 54 V CB -0.478 31.449 31.823 0.173 0.000 0.671 54 V HN 0.159 nan 8.190 nan 0.000 0.455 55 Q N 0.164 119.959 119.800 -0.008 0.000 2.135 55 Q HA -0.206 4.136 4.340 0.002 0.000 0.204 55 Q C 2.374 178.328 176.000 -0.077 0.000 0.981 55 Q CA 1.791 57.554 55.803 -0.066 0.000 0.856 55 Q CB -0.440 28.279 28.738 -0.032 0.000 0.902 55 Q HN 0.672 nan 8.270 nan 0.000 0.425 56 A N 0.342 123.142 122.820 -0.034 0.000 2.019 56 A HA -0.128 4.194 4.320 0.002 0.000 0.219 56 A C 2.248 179.799 177.584 -0.056 0.000 1.164 56 A CA 1.080 53.102 52.037 -0.026 0.000 0.644 56 A CB -0.519 18.490 19.000 0.015 0.000 0.805 56 A HN 0.227 nan 8.150 nan 0.000 0.449 57 V N -0.832 119.038 119.914 -0.074 0.000 2.568 57 V HA -0.324 3.798 4.120 0.002 0.000 0.253 57 V C 2.346 178.327 176.094 -0.189 0.000 1.072 57 V CA 1.827 64.067 62.300 -0.100 0.000 1.084 57 V CB -1.232 30.546 31.823 -0.075 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.693 119.114 118.600 -0.298 0.000 2.430 58 c HA -0.042 4.529 4.570 0.002 0.000 0.288 58 c C 2.601 176.322 174.090 -0.615 0.000 1.448 58 c CA 1.144 57.104 56.329 -0.614 0.000 1.784 58 c CB -1.517 40.704 42.510 -0.482 0.000 1.776 58 c HN 0.747 nan 8.230 nan 0.000 0.547 59 S N -1.457 114.086 115.700 -0.262 0.000 2.578 59 S HA 0.186 4.658 4.470 0.002 0.000 0.231 59 S C 0.513 175.124 174.600 0.018 0.000 0.994 59 S CA -0.340 57.796 58.200 -0.106 0.000 0.956 59 S CB 0.021 63.205 63.200 -0.027 0.000 0.870 59 S HN 0.705 nan 8.310 nan 0.000 0.494 60 Q N 1.365 121.150 119.800 -0.026 0.000 3.028 60 Q HA 0.371 4.713 4.340 0.002 0.000 0.204 60 Q C -0.322 175.628 176.000 -0.084 0.000 1.155 60 Q CA -0.721 55.001 55.803 -0.136 0.000 0.447 60 Q CB 0.227 28.692 28.738 -0.456 0.000 5.412 60 Q HN 0.256 nan 8.270 nan 0.000 0.322 61 K N 2.280 122.430 120.400 -0.416 0.000 2.310 61 K HA 0.055 4.376 4.320 0.002 0.000 0.290 61 K C -0.594 175.974 176.600 -0.052 0.000 1.077 61 K CA 0.067 56.273 56.287 -0.136 0.000 0.922 61 K CB 0.111 32.494 32.500 -0.195 0.000 1.057 61 K HN 0.393 nan 8.250 nan 0.000 0.479 62 N N 3.795 122.482 118.700 -0.022 0.000 2.475 62 N HA 0.085 4.827 4.740 0.002 0.000 0.267 62 N C -0.728 174.638 175.510 -0.241 0.000 1.169 62 N CA -0.450 52.426 53.050 -0.289 0.000 0.947 62 N CB 0.691 39.083 38.487 -0.158 0.000 1.061 62 N HN 0.336 nan 8.380 nan 0.000 0.466 63 V N 0.612 120.335 119.914 -0.318 0.000 3.078 63 V HA 0.785 4.906 4.120 0.002 0.000 0.311 63 V C -0.043 175.931 176.094 -0.201 0.000 1.138 63 V CA -1.225 60.955 62.300 -0.200 0.000 1.007 63 V CB 1.044 32.772 31.823 -0.159 0.000 1.045 63 V HN 0.693 nan 8.190 nan 0.000 0.432 64 A N 1.398 124.139 122.820 -0.132 0.000 2.462 64 A HA 0.506 4.827 4.320 0.002 0.000 0.243 64 A C 0.483 178.007 177.584 -0.099 0.000 1.076 64 A CA 0.017 51.990 52.037 -0.108 0.000 0.773 64 A CB -0.309 18.647 19.000 -0.073 0.000 1.010 64 A HN 1.218 nan 8.150 nan 0.000 0.493 65 c N 1.776 120.323 118.600 -0.087 0.000 2.520 65 c HA 0.226 4.798 4.570 0.002 0.000 0.376 65 c C 2.003 176.072 174.090 -0.034 0.000 1.268 65 c CA -0.533 55.763 56.329 -0.055 0.000 2.414 65 c CB 0.453 42.933 42.510 -0.050 0.000 2.521 65 c HN 1.052 nan 8.230 nan 0.000 0.618 66 K N 1.663 122.060 120.400 -0.006 0.000 2.152 66 K HA -0.174 4.148 4.320 0.002 0.000 0.206 66 K C 1.480 178.075 176.600 -0.007 0.000 1.048 66 K CA 1.909 58.197 56.287 0.002 0.000 0.933 66 K CB -0.144 32.374 32.500 0.030 0.000 0.721 66 K HN 0.773 nan 8.250 nan 0.000 0.447 67 N N -0.502 118.187 118.700 -0.019 0.000 2.398 67 N HA -0.006 4.735 4.740 0.002 0.000 0.188 67 N C 0.944 176.434 175.510 -0.033 0.000 1.122 67 N CA 1.011 54.043 53.050 -0.030 0.000 0.866 67 N CB 0.616 39.072 38.487 -0.052 0.000 0.970 67 N HN 0.253 nan 8.380 nan 0.000 0.462 68 G N -0.744 108.036 108.800 -0.035 0.000 2.213 68 G HA2 -0.294 3.667 3.960 0.002 0.000 0.236 68 G HA3 -0.294 3.667 3.960 0.002 0.000 0.236 68 G C -0.140 174.736 174.900 -0.040 0.000 0.991 68 G CA 0.113 45.193 45.100 -0.035 0.000 0.629 68 G HN 0.496 nan 8.290 nan 0.000 0.517 69 Q N 0.168 119.939 119.800 -0.048 0.000 2.454 69 Q HA 0.442 4.783 4.340 0.002 0.000 0.247 69 Q C 1.686 177.651 176.000 -0.059 0.000 1.028 69 Q CA 0.848 56.623 55.803 -0.048 0.000 0.910 69 Q CB 0.528 29.234 28.738 -0.054 0.000 1.276 69 Q HN 0.504 nan 8.270 nan 0.000 0.489 70 T N -2.889 111.634 114.554 -0.053 0.000 3.069 70 T HA 0.012 4.363 4.350 0.002 0.000 0.252 70 T C 0.563 175.191 174.700 -0.120 0.000 1.053 70 T CA -0.145 61.909 62.100 -0.078 0.000 0.964 70 T CB 0.018 68.856 68.868 -0.049 0.000 1.005 70 T HN 0.619 nan 8.240 nan 0.000 0.532 71 N N 0.861 119.516 118.700 -0.076 0.000 2.455 71 N HA 0.162 4.904 4.740 0.002 0.000 0.258 71 N C -0.488 174.939 175.510 -0.138 0.000 1.158 71 N CA -0.454 52.585 53.050 -0.019 0.000 0.893 71 N CB -0.867 37.712 38.487 0.154 0.000 1.173 71 N HN 0.287 nan 8.380 nan 0.000 0.503 72 c N 0.458 118.838 118.600 -0.366 0.000 2.365 72 c HA 0.589 5.160 4.570 0.002 0.000 0.349 72 c C -0.653 172.996 174.090 -0.735 0.000 1.191 72 c CA -0.389 55.736 56.329 -0.341 0.000 2.114 72 c CB -0.203 42.193 42.510 -0.189 0.000 2.367 72 c HN 0.444 nan 8.230 nan 0.000 0.530 73 Y N 0.660 120.883 120.300 -0.128 0.000 2.433 73 Y HA 0.456 5.007 4.550 0.003 0.000 0.337 73 Y C -0.094 175.694 175.900 -0.187 0.000 1.026 73 Y CA -0.426 57.586 58.100 -0.146 0.000 1.037 73 Y CB 1.168 39.547 38.460 -0.136 0.000 1.245 73 Y HN 0.618 nan 8.280 nan 0.000 0.443 74 Q N 2.283 122.024 119.800 -0.098 0.000 2.293 74 Q HA 0.507 4.848 4.340 0.002 0.000 0.261 74 Q C -0.541 175.339 176.000 -0.200 0.000 0.960 74 Q CA -0.863 54.857 55.803 -0.137 0.000 0.882 74 Q CB 1.288 29.938 28.738 -0.146 0.000 1.275 74 Q HN 0.793 nan 8.270 nan 0.000 0.445 75 S N 3.122 118.767 115.700 -0.092 0.000 2.549 75 S HA 0.038 4.509 4.470 0.002 0.000 0.283 75 S C 0.356 174.965 174.600 0.015 0.000 1.320 75 S CA -0.287 57.877 58.200 -0.060 0.000 1.058 75 S CB 0.336 63.563 63.200 0.046 0.000 0.882 75 S HN 0.673 nan 8.310 nan 0.000 0.498 76 Y N 2.309 122.687 120.300 0.129 0.000 2.242 76 Y HA 0.052 4.602 4.550 0.001 0.000 0.291 76 Y C 1.690 177.728 175.900 0.230 0.000 1.137 76 Y CA 0.611 58.785 58.100 0.124 0.000 1.181 76 Y CB -0.484 38.020 38.460 0.074 0.000 0.989 76 Y HN 0.572 nan 8.280 nan 0.000 0.527 77 S N -0.408 115.489 115.700 0.328 0.000 2.617 77 S HA 0.327 4.798 4.470 0.002 0.000 0.283 77 S C 0.238 174.842 174.600 0.007 0.000 1.189 77 S CA -0.739 57.578 58.200 0.195 0.000 1.036 77 S CB 1.096 64.369 63.200 0.122 0.000 1.014 77 S HN 0.313 nan 8.310 nan 0.000 0.522 78 T N 0.444 114.850 114.554 -0.246 0.000 2.860 78 T HA 0.530 4.881 4.350 0.002 0.000 0.299 78 T C -0.165 174.465 174.700 -0.118 0.000 1.045 78 T CA -0.357 61.515 62.100 -0.380 0.000 1.071 78 T CB 0.015 68.679 68.868 -0.341 0.000 0.985 78 T HN 0.477 nan 8.240 nan 0.000 0.537 79 M N 1.609 121.164 119.600 -0.076 0.000 2.518 79 M HA 0.361 4.843 4.480 0.002 0.000 0.300 79 M C 0.136 176.445 176.300 0.015 0.000 1.175 79 M CA -0.892 54.408 55.300 0.001 0.000 0.890 79 M CB 2.608 35.231 32.600 0.039 0.000 1.710 79 M HN 0.765 nan 8.290 nan 0.000 0.453 80 S N 3.475 119.204 115.700 0.048 0.000 2.465 80 S HA 0.501 4.972 4.470 0.002 0.000 0.280 80 S C -0.602 174.046 174.600 0.080 0.000 1.232 80 S CA -0.512 57.741 58.200 0.088 0.000 1.066 80 S CB -0.412 62.867 63.200 0.132 0.000 0.929 80 S HN 0.545 nan 8.310 nan 0.000 0.494 81 I N 1.921 122.524 120.570 0.055 0.000 3.042 81 I HA 0.728 4.899 4.170 0.002 0.000 0.310 81 I C -0.907 175.208 176.117 -0.003 0.000 1.117 81 I CA -0.778 60.484 61.300 -0.064 0.000 1.003 81 I CB 2.533 40.513 38.000 -0.033 0.000 1.228 81 I HN 0.330 nan 8.210 nan 0.000 0.443 82 T N 1.934 116.458 114.554 -0.049 0.000 2.881 82 T HA 0.365 4.716 4.350 0.002 0.000 0.291 82 T C -1.117 173.615 174.700 0.054 0.000 0.990 82 T CA -0.440 61.694 62.100 0.057 0.000 0.976 82 T CB 1.197 70.125 68.868 0.100 0.000 0.970 82 T HN 0.512 nan 8.240 nan 0.000 0.438 83 D N 1.792 122.215 120.400 0.038 0.000 2.210 83 D HA 0.379 5.021 4.640 0.002 0.000 0.249 83 D C -0.425 175.925 176.300 0.084 0.000 1.078 83 D CA -0.213 53.796 54.000 0.016 0.000 0.875 83 D CB 1.246 42.055 40.800 0.016 0.000 1.175 83 D HN 0.488 nan 8.370 nan 0.000 0.440 84 c N 2.705 121.342 118.600 0.061 0.000 2.319 84 c HA 0.553 5.125 4.570 0.002 0.000 0.323 84 c C 0.430 174.623 174.090 0.172 0.000 1.277 84 c CA -0.826 55.567 56.329 0.107 0.000 1.517 84 c CB 0.444 42.929 42.510 -0.043 0.000 2.206 84 c HN 0.499 nan 8.230 nan 0.000 0.486 85 R N 2.325 122.996 120.500 0.285 0.000 2.532 85 R HA 0.321 4.663 4.340 0.002 0.000 0.297 85 R C -0.404 176.048 176.300 0.254 0.000 0.984 85 R CA -0.295 55.955 56.100 0.250 0.000 0.884 85 R CB 1.108 31.484 30.300 0.127 0.000 1.182 85 R HN 0.905 nan 8.270 nan 0.000 0.442 86 E N 2.560 122.838 120.200 0.131 0.000 2.415 86 E HA -0.018 4.333 4.350 0.002 0.000 0.263 86 E C -0.285 176.239 176.600 -0.127 0.000 0.995 86 E CA 0.135 56.382 56.400 -0.255 0.000 0.915 86 E CB 0.752 30.293 29.700 -0.266 0.000 0.951 86 E HN 0.644 nan 8.360 nan 0.000 0.449 87 T N 1.146 115.601 114.554 -0.164 0.000 2.813 87 T HA 0.196 4.547 4.350 0.002 0.000 0.297 87 T C 1.344 176.004 174.700 -0.067 0.000 1.036 87 T CA -0.345 61.709 62.100 -0.076 0.000 1.044 87 T CB 1.402 70.232 68.868 -0.064 0.000 0.993 87 T HN 0.526 nan 8.240 nan 0.000 0.535 88 G N 0.441 109.219 108.800 -0.036 0.000 2.422 88 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 88 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 88 G C 1.638 176.519 174.900 -0.031 0.000 1.146 88 G CA 0.845 45.928 45.100 -0.027 0.000 0.769 88 G HN 0.984 nan 8.290 nan 0.000 0.547 89 S N -0.547 115.132 115.700 -0.035 0.000 2.548 89 S HA 0.259 4.730 4.470 0.002 0.000 0.215 89 S C 1.182 175.756 174.600 -0.043 0.000 0.976 89 S CA 0.472 58.653 58.200 -0.031 0.000 0.908 89 S CB 0.048 63.234 63.200 -0.023 0.000 0.781 89 S HN 0.239 nan 8.310 nan 0.000 0.519 90 S N 2.512 118.169 115.700 -0.070 0.000 2.525 90 S HA 0.234 4.706 4.470 0.002 0.000 0.285 90 S C -0.614 173.955 174.600 -0.051 0.000 1.283 90 S CA -0.122 58.023 58.200 -0.093 0.000 1.072 90 S CB -0.106 62.979 63.200 -0.191 0.000 0.867 90 S HN 0.282 nan 8.310 nan 0.000 0.492 91 K N 4.606 124.990 120.400 -0.027 0.000 2.545 91 K HA 0.130 4.451 4.320 0.002 0.000 0.252 91 K C -0.853 175.774 176.600 0.045 0.000 0.948 91 K CA -0.585 55.713 56.287 0.018 0.000 0.827 91 K CB 1.216 33.724 32.500 0.014 0.000 1.128 91 K HN 0.789 nan 8.250 nan 0.000 0.429 92 Y N 5.377 125.658 120.300 -0.032 0.000 2.904 92 Y HA -0.073 4.478 4.550 0.002 0.000 0.336 92 Y C -0.901 174.993 175.900 -0.011 0.000 1.263 92 Y CA -0.259 57.831 58.100 -0.016 0.000 1.547 92 Y CB 0.643 39.099 38.460 -0.008 0.000 1.272 92 Y HN 0.482 nan 8.280 nan 0.000 0.596 93 P HA 0.039 nan 4.420 nan 0.000 0.249 93 P C -0.888 176.218 177.300 -0.324 0.000 1.229 93 P CA 0.537 63.088 63.100 -0.914 0.000 0.788 93 P CB 0.031 31.236 31.700 -0.825 0.000 1.072 94 N N 0.155 118.752 118.700 -0.172 0.000 3.245 94 N HA 0.112 4.854 4.740 0.002 0.000 0.296 94 N C -0.412 175.066 175.510 -0.054 0.000 1.254 94 N CA -0.321 52.676 53.050 -0.088 0.000 1.190 94 N CB -0.438 38.009 38.487 -0.067 0.000 1.460 94 N HN 0.099 nan 8.380 nan 0.000 0.538 95 c N 1.651 120.237 118.600 -0.022 0.000 2.648 95 c HA 0.509 5.081 4.570 0.002 0.000 0.415 95 c C 1.012 175.057 174.090 -0.074 0.000 1.366 95 c CA -0.735 55.573 56.329 -0.034 0.000 1.756 95 c CB -1.384 41.209 42.510 0.137 0.000 2.549 95 c HN 0.538 nan 8.230 nan 0.000 0.597 96 A N 3.659 126.310 122.820 -0.282 0.000 2.386 96 A HA 0.859 5.180 4.320 0.002 0.000 0.311 96 A C -1.381 175.939 177.584 -0.440 0.000 1.068 96 A CA -0.373 51.547 52.037 -0.195 0.000 0.743 96 A CB 0.802 19.742 19.000 -0.099 0.000 1.258 96 A HN 0.806 nan 8.150 nan 0.000 0.429 97 Y N 0.434 120.752 120.300 0.029 0.000 2.492 97 Y HA 0.486 5.037 4.550 0.003 0.000 0.346 97 Y C 0.172 176.100 175.900 0.046 0.000 0.997 97 Y CA -0.658 57.467 58.100 0.041 0.000 1.025 97 Y CB 2.278 40.770 38.460 0.054 0.000 1.263 97 Y HN 0.723 nan 8.280 nan 0.000 0.454 98 K N 1.409 121.927 120.400 0.197 0.000 2.234 98 K HA 0.429 4.751 4.320 0.002 0.000 0.282 98 K C -0.949 175.753 176.600 0.170 0.000 1.039 98 K CA -0.203 56.170 56.287 0.144 0.000 0.928 98 K CB 0.709 33.266 32.500 0.095 0.000 1.039 98 K HN 0.703 nan 8.250 nan 0.000 0.470 99 T N 3.290 117.931 114.554 0.144 0.000 2.749 99 T HA 0.247 4.598 4.350 0.002 0.000 0.287 99 T C -0.985 173.769 174.700 0.091 0.000 0.970 99 T CA -0.413 61.776 62.100 0.148 0.000 0.980 99 T CB 1.268 70.239 68.868 0.171 0.000 0.924 99 T HN 0.543 nan 8.240 nan 0.000 0.456 100 T N 3.700 118.302 114.554 0.080 0.000 2.847 100 T HA 0.368 4.719 4.350 0.002 0.000 0.291 100 T C -0.445 174.274 174.700 0.031 0.000 0.998 100 T CA -0.763 61.365 62.100 0.047 0.000 0.967 100 T CB 1.656 70.552 68.868 0.047 0.000 0.954 100 T HN 0.429 nan 8.240 nan 0.000 0.441 101 Q N 2.417 122.222 119.800 0.009 0.000 2.259 101 Q HA 0.745 5.087 4.340 0.002 0.000 0.249 101 Q C -0.920 175.087 176.000 0.011 0.000 0.914 101 Q CA -0.312 55.491 55.803 -0.001 0.000 0.904 101 Q CB 0.953 29.671 28.738 -0.033 0.000 1.213 101 Q HN 0.900 nan 8.270 nan 0.000 0.428 102 A N 3.875 126.707 122.820 0.020 0.000 2.609 102 A HA 0.658 4.980 4.320 0.002 0.000 0.291 102 A C -1.525 176.069 177.584 0.017 0.000 1.096 102 A CA -0.936 51.112 52.037 0.018 0.000 0.684 102 A CB 1.496 20.510 19.000 0.024 0.000 1.282 102 A HN 0.810 nan 8.150 nan 0.000 0.412 103 N N 1.303 120.004 118.700 0.002 0.000 2.524 103 N HA 0.444 5.185 4.740 0.002 0.000 0.261 103 N C -1.326 174.154 175.510 -0.050 0.000 0.998 103 N CA -0.259 52.780 53.050 -0.019 0.000 0.915 103 N CB 1.663 40.136 38.487 -0.024 0.000 1.187 103 N HN 0.558 nan 8.380 nan 0.000 0.507 104 K N 0.608 120.971 120.400 -0.061 0.000 2.509 104 K HA 0.374 4.695 4.320 0.002 0.000 0.266 104 K C -0.882 175.639 176.600 -0.132 0.000 0.987 104 K CA -0.799 55.444 56.287 -0.073 0.000 0.868 104 K CB 2.110 34.631 32.500 0.035 0.000 1.421 104 K HN 0.394 nan 8.250 nan 0.000 0.444 105 H N 1.852 120.943 119.070 0.035 0.000 2.722 105 H HA 0.173 4.731 4.556 0.003 0.000 0.328 105 H C 0.162 175.489 175.328 -0.001 0.000 1.067 105 H CA 0.007 56.065 56.048 0.015 0.000 1.447 105 H CB 0.468 30.230 29.762 -0.000 0.000 1.469 105 H HN 0.482 nan 8.280 nan 0.000 0.544 106 I N 0.579 121.193 120.570 0.074 0.000 2.566 106 I HA 0.477 4.649 4.170 0.002 0.000 0.303 106 I C -0.375 175.638 176.117 -0.173 0.000 0.983 106 I CA -0.789 60.484 61.300 -0.045 0.000 1.235 106 I CB 1.246 39.261 38.000 0.025 0.000 1.386 106 I HN 0.335 nan 8.210 nan 0.000 0.494 107 I N 6.100 126.435 120.570 -0.392 0.000 2.410 107 I HA 0.443 4.614 4.170 0.002 0.000 0.286 107 I C -0.416 175.394 176.117 -0.511 0.000 1.009 107 I CA -0.890 60.205 61.300 -0.342 0.000 1.111 107 I CB 1.861 39.711 38.000 -0.250 0.000 1.262 107 I HN 0.561 nan 8.210 nan 0.000 0.443 108 V N 2.745 122.474 119.914 -0.308 0.000 2.864 108 V HA 0.930 5.051 4.120 0.002 0.000 0.314 108 V C -0.023 176.015 176.094 -0.094 0.000 1.073 108 V CA -0.715 61.423 62.300 -0.270 0.000 0.956 108 V CB 1.729 33.396 31.823 -0.261 0.000 1.023 108 V HN 0.731 nan 8.190 nan 0.000 0.435 109 A N 2.040 124.850 122.820 -0.016 0.000 2.309 109 A HA 0.758 5.080 4.320 0.002 0.000 0.298 109 A C -0.093 177.425 177.584 -0.110 0.000 1.165 109 A CA -0.326 51.727 52.037 0.026 0.000 0.821 109 A CB 0.473 19.531 19.000 0.096 0.000 1.102 109 A HN 1.161 nan 8.150 nan 0.000 0.500 110 c N 1.393 119.896 118.600 -0.161 0.000 2.456 110 c HA 0.834 5.406 4.570 0.002 0.000 0.325 110 c C 0.100 173.841 174.090 -0.582 0.000 1.217 110 c CA -0.487 55.504 56.329 -0.564 0.000 1.687 110 c CB 0.823 42.682 42.510 -1.085 0.000 2.270 110 c HN 0.955 nan 8.230 nan 0.000 0.499 111 E N 0.181 120.094 120.200 -0.479 0.000 2.430 111 E HA 0.623 4.975 4.350 0.002 0.000 0.279 111 E C -0.325 176.281 176.600 0.009 0.000 1.003 111 E CA -0.349 55.993 56.400 -0.095 0.000 0.801 111 E CB 2.368 32.057 29.700 -0.018 0.000 1.313 111 E HN 1.262 nan 8.360 nan 0.000 0.459 112 G N 1.572 110.473 108.800 0.168 0.000 2.661 112 G HA2 -0.151 3.810 3.960 0.002 0.000 0.685 112 G HA3 -0.151 3.810 3.960 0.002 0.000 0.685 112 G C -1.189 173.805 174.900 0.157 0.000 1.298 112 G CA -0.689 44.483 45.100 0.120 0.000 0.855 112 G HN 0.436 nan 8.290 nan 0.000 0.560 113 N N 1.374 120.125 118.700 0.085 0.000 2.531 113 N HA 0.611 5.352 4.740 0.002 0.000 0.268 113 N C -1.445 174.091 175.510 0.043 0.000 1.023 113 N CA -1.128 51.960 53.050 0.064 0.000 0.896 113 N CB 1.032 39.540 38.487 0.036 0.000 1.233 113 N HN 0.728 nan 8.380 nan 0.000 0.512 114 P HA 0.132 nan 4.420 nan 0.000 0.272 114 P C -0.928 176.432 177.300 0.100 0.000 1.230 114 P CA -0.193 62.942 63.100 0.057 0.000 0.788 114 P CB 0.605 32.324 31.700 0.032 0.000 0.949 115 Y N 2.208 122.473 120.300 -0.059 0.000 2.585 115 Y HA 0.339 4.890 4.550 0.002 0.000 0.354 115 Y C 0.205 176.035 175.900 -0.117 0.000 1.024 115 Y CA -0.378 57.671 58.100 -0.085 0.000 1.321 115 Y CB -0.213 38.183 38.460 -0.106 0.000 1.151 115 Y HN 0.233 nan 8.280 nan 0.000 0.525 116 V N 4.004 123.750 119.914 -0.281 0.000 3.130 116 V HA 0.740 4.861 4.120 0.002 0.000 0.310 116 V C -2.975 172.866 176.094 -0.422 0.000 1.158 116 V CA -3.355 58.772 62.300 -0.287 0.000 1.029 116 V CB 2.049 33.784 31.823 -0.148 0.000 1.057 116 V HN 0.448 nan 8.190 nan 0.000 0.436 117 P HA 0.290 nan 4.420 nan 0.000 0.267 117 P C 0.446 177.345 177.300 -0.669 0.000 1.205 117 P CA 0.285 62.914 63.100 -0.783 0.000 0.765 117 P CB 1.013 31.893 31.700 -1.366 0.000 0.828 118 V N -0.220 119.470 119.914 -0.373 0.000 3.451 118 V HA 0.382 4.503 4.120 0.002 0.000 0.288 118 V C -0.030 176.227 176.094 0.271 0.000 1.502 118 V CA 0.251 62.540 62.300 -0.017 0.000 1.026 118 V CB -0.797 31.025 31.823 -0.002 0.000 0.840 118 V HN 0.592 nan 8.190 nan 0.000 0.437 119 H N -0.304 118.838 119.070 0.120 0.000 3.086 119 H HA 0.566 5.124 4.556 0.003 0.000 0.353 119 H C -2.017 173.439 175.328 0.214 0.000 1.134 119 H CA -0.805 55.383 56.048 0.233 0.000 1.248 119 H CB 1.858 31.670 29.762 0.084 0.000 1.878 119 H HN 0.142 nan 8.280 nan 0.000 0.527 120 F N 4.563 124.185 119.950 -0.546 0.000 2.404 120 F HA 0.217 4.745 4.527 0.001 0.000 0.358 120 F C 0.429 175.696 175.800 -0.889 0.000 1.120 120 F CA -0.064 57.540 58.000 -0.661 0.000 1.144 120 F CB 1.000 39.338 39.000 -1.104 0.000 1.133 120 F HN 0.794 nan 8.300 nan 0.000 0.495 121 D N 3.494 123.413 120.400 -0.802 0.000 2.259 121 D HA 0.382 5.023 4.640 0.002 0.000 0.216 121 D C -0.282 175.908 176.300 -0.184 0.000 0.961 121 D CA 1.043 54.837 54.000 -0.343 0.000 0.878 121 D CB 0.513 41.252 40.800 -0.102 0.000 1.009 121 D HN 0.588 nan 8.370 nan 0.000 0.490 122 A N -1.097 121.501 122.820 -0.369 0.000 2.544 122 A HA 0.583 4.904 4.320 0.002 0.000 0.291 122 A C -1.378 176.147 177.584 -0.098 0.000 1.055 122 A CA -0.282 51.706 52.037 -0.082 0.000 0.651 122 A CB 0.789 19.756 19.000 -0.055 0.000 1.296 122 A HN 0.163 nan 8.150 nan 0.000 0.431 123 S N -0.633 115.124 115.700 0.095 0.000 2.542 123 S HA 0.910 5.381 4.470 0.002 0.000 0.293 123 S C -0.251 174.395 174.600 0.077 0.000 1.089 123 S CA 0.007 58.269 58.200 0.103 0.000 0.961 123 S CB 1.176 64.496 63.200 0.200 0.000 1.062 123 S HN 2.333 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.969 119.914 0.092 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556