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 3d8y_1_B 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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.140 122.347 120.200 0.013 0.000 2.366 2 E HA 0.030 4.375 4.350 -0.009 0.000 0.266 2 E C -0.356 176.254 176.600 0.017 0.000 1.015 2 E CA -0.055 56.354 56.400 0.014 0.000 0.906 2 E CB 0.624 30.332 29.700 0.014 0.000 0.979 2 E HN 0.523 nan 8.360 nan 0.000 0.443 3 T N 1.611 116.174 114.554 0.016 0.000 2.856 3 T HA 0.239 4.584 4.350 -0.009 0.000 0.306 3 T C 1.265 175.973 174.700 0.013 0.000 1.062 3 T CA -0.173 61.934 62.100 0.012 0.000 1.083 3 T CB 1.540 70.413 68.868 0.009 0.000 0.984 3 T HN 0.522 nan 8.240 nan 0.000 0.542 4 A N 2.062 124.880 122.820 -0.003 0.000 1.908 4 A HA 0.108 4.423 4.320 -0.009 0.000 0.218 4 A C 2.691 180.271 177.584 -0.006 0.000 1.181 4 A CA 1.980 54.001 52.037 -0.027 0.000 0.627 4 A CB -1.565 17.380 19.000 -0.093 0.000 0.818 4 A HN 1.301 nan 8.150 nan 0.000 0.445 5 A N -0.229 122.583 122.820 -0.013 0.000 1.902 5 A HA 0.132 4.446 4.320 -0.009 0.000 0.217 5 A C 2.511 180.155 177.584 0.099 0.000 1.181 5 A CA 2.214 54.262 52.037 0.018 0.000 0.623 5 A CB -1.011 17.978 19.000 -0.017 0.000 0.818 5 A HN 1.093 nan 8.150 nan 0.000 0.443 6 A N -0.375 122.482 122.820 0.062 0.000 1.898 6 A HA -0.149 4.166 4.320 -0.009 0.000 0.216 6 A C 2.133 179.756 177.584 0.065 0.000 1.181 6 A CA 1.951 54.024 52.037 0.061 0.000 0.620 6 A CB -0.451 18.569 19.000 0.034 0.000 0.819 6 A HN 0.552 nan 8.150 nan 0.000 0.442 7 K N -1.414 119.024 120.400 0.062 0.000 2.057 7 K HA -0.180 4.135 4.320 -0.009 0.000 0.207 7 K C 1.799 178.436 176.600 0.061 0.000 1.049 7 K CA 1.709 58.023 56.287 0.045 0.000 0.931 7 K CB -0.349 32.182 32.500 0.051 0.000 0.714 7 K HN 0.418 nan 8.250 nan 0.000 0.440 8 F N 2.195 122.156 119.950 0.018 0.000 2.095 8 F HA -0.198 4.325 4.527 -0.007 0.000 0.298 8 F C 1.848 177.695 175.800 0.078 0.000 1.104 8 F CA 1.816 59.879 58.000 0.104 0.000 1.232 8 F CB -0.010 39.036 39.000 0.077 0.000 0.987 8 F HN 0.139 nan 8.300 nan 0.000 0.475 9 E N -0.156 120.147 120.200 0.172 0.000 2.110 9 E HA -0.257 4.088 4.350 -0.009 0.000 0.193 9 E C 2.314 178.890 176.600 -0.041 0.000 0.988 9 E CA 1.152 57.596 56.400 0.074 0.000 0.804 9 E CB -0.303 29.472 29.700 0.126 0.000 0.745 9 E HN 0.421 nan 8.360 nan 0.000 0.458 10 R N 1.014 121.484 120.500 -0.049 0.000 2.075 10 R HA -0.149 4.186 4.340 -0.009 0.000 0.232 10 R C 2.124 178.340 176.300 -0.140 0.000 1.126 10 R CA 1.477 57.539 56.100 -0.065 0.000 0.963 10 R CB 0.103 30.373 30.300 -0.050 0.000 0.858 10 R HN 0.178 nan 8.270 nan 0.000 0.435 11 Q N -1.550 118.046 119.800 -0.340 0.000 2.269 11 Q HA -0.054 4.281 4.340 -0.009 0.000 0.201 11 Q C 0.872 176.263 176.000 -1.015 0.000 0.946 11 Q CA 0.778 56.166 55.803 -0.692 0.000 0.877 11 Q CB 0.513 28.659 28.738 -0.988 0.000 0.963 11 Q HN 0.576 nan 8.270 nan 0.000 0.472 12 H N -2.009 116.750 119.070 -0.517 0.000 3.360 12 H HA 0.256 4.807 4.556 -0.008 0.000 0.262 12 H C 0.040 175.160 175.328 -0.346 0.000 1.149 12 H CA -0.009 55.626 56.048 -0.689 0.000 1.181 12 H CB 0.957 30.062 29.762 -1.096 0.000 1.564 12 H HN 0.080 nan 8.280 nan 0.000 0.565 13 M N 1.448 121.003 119.600 -0.075 0.000 2.180 13 M HA 0.213 4.688 4.480 -0.009 0.000 0.350 13 M C -0.571 175.782 176.300 0.089 0.000 1.125 13 M CA -0.258 55.063 55.300 0.034 0.000 1.031 13 M CB 1.525 34.160 32.600 0.057 0.000 1.623 13 M HN -0.025 nan 8.290 nan 0.000 0.451 14 D N 1.123 121.557 120.400 0.057 0.000 2.405 14 D HA 0.307 4.942 4.640 -0.009 0.000 0.264 14 D C 0.052 176.420 176.300 0.115 0.000 1.240 14 D CA -0.016 54.013 54.000 0.048 0.000 0.893 14 D CB 0.810 41.615 40.800 0.008 0.000 1.198 14 D HN 0.413 nan 8.370 nan 0.000 0.514 15 S N -0.129 115.625 115.700 0.090 0.000 2.607 15 S HA -0.085 4.380 4.470 -0.009 0.000 0.224 15 S C 1.976 176.630 174.600 0.089 0.000 0.969 15 S CA 0.667 58.924 58.200 0.096 0.000 0.927 15 S CB 0.050 63.293 63.200 0.072 0.000 0.772 15 S HN 0.579 nan 8.310 nan 0.000 0.533 16 S N 0.922 116.675 115.700 0.088 0.000 2.406 16 S HA 0.010 4.474 4.470 -0.009 0.000 0.228 16 S C 0.799 175.432 174.600 0.056 0.000 1.020 16 S CA 0.362 58.597 58.200 0.058 0.000 0.965 16 S CB -0.186 63.036 63.200 0.037 0.000 0.798 16 S HN 0.329 nan 8.310 nan 0.000 0.488 17 T N 1.615 116.222 114.554 0.087 0.000 2.876 17 T HA 0.510 4.855 4.350 -0.009 0.000 0.289 17 T C 0.977 175.627 174.700 -0.082 0.000 1.014 17 T CA -0.193 61.905 62.100 -0.005 0.000 0.986 17 T CB 1.902 70.752 68.868 -0.030 0.000 1.021 17 T HN 0.306 nan 8.240 nan 0.000 0.458 18 S N 0.726 116.350 115.700 -0.127 0.000 2.423 18 S HA 0.351 4.815 4.470 -0.009 0.000 0.231 18 S C 0.814 175.222 174.600 -0.321 0.000 1.014 18 S CA 0.365 58.486 58.200 -0.132 0.000 0.965 18 S CB -0.119 63.032 63.200 -0.082 0.000 0.785 18 S HN 1.154 nan 8.310 nan 0.000 0.495 19 A N -0.092 122.394 122.820 -0.556 0.000 2.566 19 A HA 0.758 5.073 4.320 -0.009 0.000 0.290 19 A C -0.773 176.380 177.584 -0.718 0.000 1.071 19 A CA -0.535 51.082 52.037 -0.699 0.000 0.658 19 A CB 0.152 18.966 19.000 -0.310 0.000 1.285 19 A HN 1.041 nan 8.150 nan 0.000 0.427 20 A N 0.563 122.991 122.820 -0.653 0.000 2.491 20 A HA 0.512 4.826 4.320 -0.009 0.000 0.261 20 A C 0.948 178.378 177.584 -0.257 0.000 1.101 20 A CA 0.590 52.272 52.037 -0.591 0.000 0.772 20 A CB -0.321 18.370 19.000 -0.514 0.000 1.043 20 A HN 1.235 nan 8.150 nan 0.000 0.501 21 S N 0.975 116.592 115.700 -0.139 0.000 2.446 21 S HA 0.077 4.542 4.470 -0.009 0.000 0.225 21 S C 1.024 175.613 174.600 -0.019 0.000 1.016 21 S CA 0.788 58.951 58.200 -0.062 0.000 0.943 21 S CB -0.145 63.038 63.200 -0.028 0.000 0.786 21 S HN 1.150 nan 8.310 nan 0.000 0.508 22 S N 0.127 115.839 115.700 0.020 0.000 2.685 22 S HA 0.424 4.888 4.470 -0.009 0.000 0.282 22 S C 0.759 175.399 174.600 0.066 0.000 1.159 22 S CA -0.115 58.108 58.200 0.038 0.000 0.833 22 S CB 1.321 64.547 63.200 0.043 0.000 1.151 22 S HN 0.130 nan 8.310 nan 0.000 0.485 23 S N 0.247 115.982 115.700 0.059 0.000 2.481 23 S HA -0.051 4.413 4.470 -0.009 0.000 0.231 23 S C 1.061 175.721 174.600 0.100 0.000 0.996 23 S CA 1.289 59.533 58.200 0.073 0.000 0.942 23 S CB -0.825 62.407 63.200 0.053 0.000 0.768 23 S HN 0.728 nan 8.310 nan 0.000 0.520 24 N N 0.093 118.848 118.700 0.092 0.000 2.336 24 N HA 0.145 4.880 4.740 -0.009 0.000 0.189 24 N C 0.976 176.536 175.510 0.084 0.000 1.113 24 N CA -0.139 52.959 53.050 0.080 0.000 0.858 24 N CB -0.415 38.098 38.487 0.043 0.000 0.970 24 N HN 0.528 nan 8.380 nan 0.000 0.471 25 Y N 0.215 120.512 120.300 -0.005 0.000 2.069 25 Y HA -0.393 4.152 4.550 -0.008 0.000 0.278 25 Y C 2.107 177.975 175.900 -0.053 0.000 1.175 25 Y CA 1.925 60.003 58.100 -0.036 0.000 1.134 25 Y CB -0.578 37.866 38.460 -0.026 0.000 0.965 25 Y HN 0.155 nan 8.280 nan 0.000 0.498 26 c N 0.752 119.430 118.600 0.132 0.000 2.453 26 c HA -0.181 4.384 4.570 -0.009 0.000 0.277 26 c C 2.504 176.529 174.090 -0.108 0.000 1.262 26 c CA 1.208 57.544 56.329 0.013 0.000 1.718 26 c CB -1.426 41.180 42.510 0.159 0.000 2.031 26 c HN 0.649 nan 8.230 nan 0.000 0.480 27 N N 0.748 119.475 118.700 0.045 0.000 2.060 27 N HA -0.191 4.544 4.740 -0.009 0.000 0.195 27 N C 1.847 177.331 175.510 -0.043 0.000 1.028 27 N CA 1.373 54.474 53.050 0.085 0.000 0.861 27 N CB -0.695 37.853 38.487 0.103 0.000 1.029 27 N HN 0.631 nan 8.380 nan 0.000 0.428 28 Q N -0.002 119.724 119.800 -0.125 0.000 2.049 28 Q HA -0.030 4.304 4.340 -0.009 0.000 0.198 28 Q C 1.715 177.550 176.000 -0.275 0.000 0.971 28 Q CA 0.971 56.666 55.803 -0.180 0.000 0.833 28 Q CB -0.011 28.612 28.738 -0.192 0.000 0.896 28 Q HN 0.264 nan 8.270 nan 0.000 0.434 29 M N -0.100 119.222 119.600 -0.463 0.000 2.156 29 M HA -0.080 4.395 4.480 -0.009 0.000 0.264 29 M C 2.141 178.270 176.300 -0.286 0.000 1.067 29 M CA 0.969 55.917 55.300 -0.585 0.000 1.131 29 M CB -0.716 31.162 32.600 -1.203 0.000 1.368 29 M HN 0.234 nan 8.290 nan 0.000 0.416 30 M N -0.157 119.312 119.600 -0.219 0.000 2.213 30 M HA -0.186 4.289 4.480 -0.009 0.000 0.263 30 M C 2.040 178.289 176.300 -0.084 0.000 1.062 30 M CA 1.437 56.635 55.300 -0.171 0.000 1.105 30 M CB -1.268 31.016 32.600 -0.525 0.000 1.385 30 M HN 0.276 nan 8.290 nan 0.000 0.417 31 K N 0.552 120.906 120.400 -0.077 0.000 2.001 31 K HA -0.121 4.194 4.320 -0.009 0.000 0.208 31 K C 2.086 178.655 176.600 -0.052 0.000 1.048 31 K CA 1.908 58.174 56.287 -0.035 0.000 0.932 31 K CB -0.003 32.478 32.500 -0.031 0.000 0.715 31 K HN 0.358 nan 8.250 nan 0.000 0.437 32 S N 0.240 115.883 115.700 -0.095 0.000 2.447 32 S HA -0.009 4.456 4.470 -0.009 0.000 0.233 32 S C 1.464 176.021 174.600 -0.072 0.000 1.006 32 S CA 0.387 58.532 58.200 -0.091 0.000 0.957 32 S CB -0.051 63.072 63.200 -0.129 0.000 0.773 32 S HN 0.225 nan 8.310 nan 0.000 0.507 33 R N 1.432 121.895 120.500 -0.061 0.000 2.388 33 R HA 0.285 4.620 4.340 -0.009 0.000 0.247 33 R C -0.173 176.111 176.300 -0.026 0.000 0.931 33 R CA -0.040 56.042 56.100 -0.029 0.000 1.082 33 R CB -1.017 29.302 30.300 0.032 0.000 1.135 33 R HN 0.391 nan 8.270 nan 0.000 0.525 34 N N 0.497 119.184 118.700 -0.020 0.000 2.776 34 N HA -0.162 4.573 4.740 -0.009 0.000 0.249 34 N C 0.110 175.620 175.510 0.000 0.000 1.111 34 N CA 0.608 53.655 53.050 -0.005 0.000 0.711 34 N CB -1.554 36.929 38.487 -0.007 0.000 1.065 34 N HN 0.300 nan 8.380 nan 0.000 0.556 35 L N -0.403 120.818 121.223 -0.003 0.000 2.700 35 L HA 0.175 4.510 4.340 -0.009 0.000 0.234 35 L C 1.449 178.360 176.870 0.069 0.000 1.156 35 L CA 0.918 55.758 54.840 0.000 0.000 0.946 35 L CB 0.041 42.066 42.059 -0.057 0.000 1.216 35 L HN 0.272 nan 8.230 nan 0.000 0.493 36 T N -5.923 108.692 114.554 0.101 0.000 3.170 36 T HA 0.084 4.429 4.350 -0.009 0.000 0.288 36 T C 1.447 176.287 174.700 0.234 0.000 0.992 36 T CA -0.428 61.788 62.100 0.192 0.000 0.909 36 T CB 0.387 69.376 68.868 0.201 0.000 1.133 36 T HN -0.078 nan 8.240 nan 0.000 0.530 37 K N 1.881 122.371 120.400 0.149 0.000 1.985 37 K HA -0.103 4.212 4.320 -0.009 0.000 0.210 37 K C 0.879 177.609 176.600 0.218 0.000 1.047 37 K CA 1.933 58.309 56.287 0.149 0.000 0.932 37 K CB -0.197 32.344 32.500 0.069 0.000 0.716 37 K HN 0.342 nan 8.250 nan 0.000 0.439 38 D N -0.478 119.952 120.400 0.049 0.000 2.422 38 D HA 0.035 4.669 4.640 -0.009 0.000 0.218 38 D C 0.185 176.052 176.300 -0.722 0.000 1.047 38 D CA 0.263 54.161 54.000 -0.170 0.000 0.885 38 D CB 0.673 41.403 40.800 -0.118 0.000 1.035 38 D HN 0.247 nan 8.370 nan 0.000 0.502 39 R N -0.969 119.279 120.500 -0.421 0.000 2.764 39 R HA 0.552 4.886 4.340 -0.009 0.000 0.270 39 R C -1.135 175.164 176.300 -0.002 0.000 1.014 39 R CA -0.672 55.180 56.100 -0.412 0.000 0.904 39 R CB 0.453 30.603 30.300 -0.250 0.000 1.236 39 R HN -0.247 nan 8.270 nan 0.000 0.466 40 c N 1.589 120.251 118.600 0.103 0.000 2.464 40 c HA 0.320 4.885 4.570 -0.009 0.000 0.370 40 c C 0.286 174.465 174.090 0.148 0.000 1.267 40 c CA -0.436 56.006 56.329 0.188 0.000 1.781 40 c CB -0.564 42.019 42.510 0.123 0.000 2.431 40 c HN 0.749 nan 8.230 nan 0.000 0.556 41 K N 4.837 125.348 120.400 0.186 0.000 2.402 41 K HA 0.072 4.387 4.320 -0.009 0.000 0.285 41 K C -1.619 175.116 176.600 0.224 0.000 1.054 41 K CA -0.736 55.632 56.287 0.135 0.000 1.001 41 K CB 0.707 33.244 32.500 0.061 0.000 0.946 41 K HN 0.366 nan 8.250 nan 0.000 0.473 42 P HA -0.116 nan 4.420 nan 0.000 0.216 42 P C -0.605 176.810 177.300 0.192 0.000 1.153 42 P CA 0.596 63.779 63.100 0.137 0.000 0.848 42 P CB 0.346 32.084 31.700 0.064 0.000 0.787 43 V N -0.662 119.329 119.914 0.127 0.000 2.686 43 V HA 0.513 4.628 4.120 -0.009 0.000 0.306 43 V C -0.784 175.317 176.094 0.011 0.000 1.065 43 V CA -0.591 61.764 62.300 0.091 0.000 0.894 43 V CB 1.835 33.700 31.823 0.070 0.000 1.004 43 V HN -0.047 nan 8.190 nan 0.000 0.424 44 N N 1.376 120.034 118.700 -0.070 0.000 2.452 44 N HA 0.540 5.275 4.740 -0.009 0.000 0.277 44 N C -1.166 174.118 175.510 -0.377 0.000 1.078 44 N CA -0.259 52.645 53.050 -0.243 0.000 0.947 44 N CB 2.284 40.539 38.487 -0.386 0.000 1.655 44 N HN 0.631 nan 8.380 nan 0.000 0.490 45 T N 2.760 117.007 114.554 -0.513 0.000 2.794 45 T HA 0.510 4.855 4.350 -0.009 0.000 0.280 45 T C -0.903 173.339 174.700 -0.764 0.000 0.987 45 T CA -0.105 61.633 62.100 -0.602 0.000 0.993 45 T CB 0.205 68.565 68.868 -0.846 0.000 0.939 45 T HN 0.243 nan 8.240 nan 0.000 0.449 46 F N 1.579 121.361 119.950 -0.279 0.000 2.443 46 F HA 0.560 5.082 4.527 -0.009 0.000 0.335 46 F C 0.063 175.613 175.800 -0.417 0.000 1.104 46 F CA -1.053 56.762 58.000 -0.309 0.000 1.013 46 F CB 1.410 40.293 39.000 -0.196 0.000 1.136 46 F HN 0.170 nan 8.300 nan 0.000 0.470 47 V N 3.327 123.144 119.914 -0.162 0.000 2.370 47 V HA 0.227 4.341 4.120 -0.009 0.000 0.283 47 V C -0.143 175.846 176.094 -0.175 0.000 1.023 47 V CA -0.816 61.409 62.300 -0.125 0.000 0.857 47 V CB 0.934 32.797 31.823 0.067 0.000 0.985 47 V HN 0.643 nan 8.190 nan 0.000 0.443 48 H N 4.184 123.301 119.070 0.078 0.000 2.553 48 H HA 0.487 5.037 4.556 -0.010 0.000 0.222 48 H C -0.200 175.156 175.328 0.047 0.000 1.779 48 H CA -0.191 55.886 56.048 0.048 0.000 1.241 48 H CB 0.321 30.084 29.762 0.002 0.000 1.647 48 H HN 0.633 nan 8.280 nan 0.000 0.523 49 E N 0.618 120.897 120.200 0.132 0.000 2.445 49 E HA 0.200 4.545 4.350 -0.009 0.000 0.273 49 E C -0.032 176.623 176.600 0.093 0.000 0.961 49 E CA -0.822 55.641 56.400 0.105 0.000 0.807 49 E CB 1.767 31.524 29.700 0.096 0.000 1.362 49 E HN 0.349 nan 8.360 nan 0.000 0.453 50 S N 0.175 115.921 115.700 0.076 0.000 2.568 50 S HA 0.003 4.468 4.470 -0.009 0.000 0.282 50 S C 1.213 175.859 174.600 0.076 0.000 1.338 50 S CA -0.486 57.755 58.200 0.067 0.000 1.045 50 S CB 0.512 63.743 63.200 0.052 0.000 0.873 50 S HN 0.529 nan 8.310 nan 0.000 0.516 51 L N 3.058 124.326 121.223 0.075 0.000 2.042 51 L HA -0.023 4.312 4.340 -0.009 0.000 0.210 51 L C 2.634 179.540 176.870 0.060 0.000 1.076 51 L CA 2.458 57.348 54.840 0.083 0.000 0.749 51 L CB -1.660 40.444 42.059 0.075 0.000 0.893 51 L HN 0.978 nan 8.230 nan 0.000 0.432 52 A N -0.875 121.971 122.820 0.043 0.000 1.908 52 A HA -0.257 4.057 4.320 -0.009 0.000 0.218 52 A C 2.018 179.617 177.584 0.026 0.000 1.181 52 A CA 2.054 54.108 52.037 0.028 0.000 0.627 52 A CB -0.898 18.117 19.000 0.025 0.000 0.818 52 A HN 0.525 nan 8.150 nan 0.000 0.445 53 D N -0.556 119.868 120.400 0.039 0.000 2.144 53 D HA -0.080 4.554 4.640 -0.009 0.000 0.199 53 D C 2.044 178.367 176.300 0.037 0.000 0.984 53 D CA 1.353 55.377 54.000 0.040 0.000 0.834 53 D CB -0.304 40.527 40.800 0.053 0.000 0.955 53 D HN 0.230 nan 8.370 nan 0.000 0.465 54 V N 0.660 120.610 119.914 0.060 0.000 2.323 54 V HA -0.215 3.900 4.120 -0.009 0.000 0.244 54 V C 2.373 178.462 176.094 -0.007 0.000 1.041 54 V CA 1.436 63.780 62.300 0.073 0.000 1.025 54 V CB -0.539 31.390 31.823 0.177 0.000 0.656 54 V HN 0.190 nan 8.190 nan 0.000 0.451 55 Q N 0.134 119.922 119.800 -0.019 0.000 2.181 55 Q HA -0.179 4.156 4.340 -0.009 0.000 0.205 55 Q C 2.346 178.284 176.000 -0.102 0.000 0.980 55 Q CA 1.678 57.431 55.803 -0.084 0.000 0.862 55 Q CB -0.437 28.270 28.738 -0.052 0.000 0.905 55 Q HN 0.674 nan 8.270 nan 0.000 0.429 56 A N 0.399 123.182 122.820 -0.061 0.000 2.070 56 A HA -0.108 4.207 4.320 -0.009 0.000 0.220 56 A C 2.236 179.748 177.584 -0.120 0.000 1.159 56 A CA 0.917 52.913 52.037 -0.068 0.000 0.656 56 A CB -0.451 18.535 19.000 -0.024 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.828 119.010 119.914 -0.127 0.000 2.568 57 V HA -0.319 3.796 4.120 -0.009 0.000 0.253 57 V C 2.327 178.268 176.094 -0.256 0.000 1.072 57 V CA 1.839 64.044 62.300 -0.159 0.000 1.084 57 V CB -1.172 30.594 31.823 -0.095 0.000 0.676 57 V HN 0.723 nan 8.190 nan 0.000 0.469 58 c N 0.779 119.165 118.600 -0.357 0.000 2.443 58 c HA -0.037 4.528 4.570 -0.009 0.000 0.290 58 c C 2.404 176.088 174.090 -0.677 0.000 1.476 58 c CA 1.065 56.982 56.329 -0.687 0.000 1.772 58 c CB -1.592 40.586 42.510 -0.552 0.000 1.714 58 c HN 0.731 nan 8.230 nan 0.000 0.562 59 S N -1.424 114.074 115.700 -0.337 0.000 2.602 59 S HA 0.235 4.699 4.470 -0.009 0.000 0.240 59 S C 0.341 174.869 174.600 -0.121 0.000 0.992 59 S CA -0.400 57.692 58.200 -0.180 0.000 0.971 59 S CB 0.019 63.171 63.200 -0.080 0.000 0.855 59 S HN 0.707 nan 8.310 nan 0.000 0.481 60 Q N 1.460 121.131 119.800 -0.214 0.000 3.065 60 Q HA 0.390 4.724 4.340 -0.009 0.000 0.207 60 Q C -0.312 175.592 176.000 -0.160 0.000 1.165 60 Q CA -0.813 54.681 55.803 -0.515 0.000 0.371 60 Q CB 0.269 28.418 28.738 -0.981 0.000 5.665 60 Q HN 0.266 nan 8.270 nan 0.000 0.313 61 K N 2.429 122.681 120.400 -0.247 0.000 2.292 61 K HA 0.056 4.371 4.320 -0.009 0.000 0.290 61 K C -0.590 176.018 176.600 0.014 0.000 1.083 61 K CA 0.038 56.358 56.287 0.056 0.000 0.918 61 K CB 0.058 32.628 32.500 0.117 0.000 1.089 61 K HN 0.388 nan 8.250 nan 0.000 0.473 62 N N 3.812 122.500 118.700 -0.018 0.000 2.468 62 N HA 0.069 4.804 4.740 -0.009 0.000 0.265 62 N C -0.711 174.643 175.510 -0.261 0.000 1.199 62 N CA -0.275 52.561 53.050 -0.356 0.000 0.928 62 N CB 0.709 39.059 38.487 -0.228 0.000 1.059 62 N HN 0.362 nan 8.380 nan 0.000 0.467 63 V N 0.266 119.973 119.914 -0.344 0.000 3.159 63 V HA 0.784 4.899 4.120 -0.009 0.000 0.308 63 V C -0.156 175.815 176.094 -0.205 0.000 1.190 63 V CA -1.216 60.961 62.300 -0.206 0.000 1.037 63 V CB 0.962 32.693 31.823 -0.154 0.000 1.060 63 V HN 0.713 nan 8.190 nan 0.000 0.437 64 A N 1.005 123.745 122.820 -0.134 0.000 2.445 64 A HA 0.568 4.883 4.320 -0.009 0.000 0.242 64 A C 0.475 177.995 177.584 -0.106 0.000 1.075 64 A CA 0.018 51.989 52.037 -0.109 0.000 0.777 64 A CB -0.153 18.801 19.000 -0.076 0.000 1.013 64 A HN 1.237 nan 8.150 nan 0.000 0.493 65 c N 1.126 119.671 118.600 -0.092 0.000 2.480 65 c HA 0.263 4.828 4.570 -0.009 0.000 0.358 65 c C 2.099 176.151 174.090 -0.064 0.000 1.309 65 c CA -0.509 55.772 56.329 -0.080 0.000 2.465 65 c CB 0.493 42.964 42.510 -0.065 0.000 2.379 65 c HN 1.079 nan 8.230 nan 0.000 0.642 66 K N 1.380 121.744 120.400 -0.060 0.000 2.113 66 K HA -0.178 4.136 4.320 -0.009 0.000 0.208 66 K C 1.492 178.066 176.600 -0.043 0.000 1.047 66 K CA 2.066 58.324 56.287 -0.047 0.000 0.928 66 K CB -0.144 32.331 32.500 -0.041 0.000 0.716 66 K HN 0.785 nan 8.250 nan 0.000 0.446 67 N N -0.792 117.879 118.700 -0.049 0.000 2.449 67 N HA 0.005 4.740 4.740 -0.009 0.000 0.191 67 N C 0.888 176.376 175.510 -0.036 0.000 1.161 67 N CA 0.982 54.006 53.050 -0.043 0.000 0.863 67 N CB 0.541 38.995 38.487 -0.054 0.000 0.980 67 N HN 0.244 nan 8.380 nan 0.000 0.458 68 G N -0.886 107.891 108.800 -0.038 0.000 2.225 68 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.254 68 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.254 68 G C -0.102 174.778 174.900 -0.033 0.000 0.988 68 G CA 0.246 45.326 45.100 -0.034 0.000 0.625 68 G HN 0.522 nan 8.290 nan 0.000 0.527 69 Q N 0.194 119.974 119.800 -0.032 0.000 2.417 69 Q HA 0.509 4.844 4.340 -0.009 0.000 0.241 69 Q C 1.396 177.370 176.000 -0.043 0.000 1.008 69 Q CA 0.807 56.595 55.803 -0.026 0.000 0.901 69 Q CB 0.601 29.333 28.738 -0.010 0.000 1.259 69 Q HN 0.468 nan 8.270 nan 0.000 0.489 70 T N -2.326 112.204 114.554 -0.040 0.000 3.266 70 T HA 0.104 4.448 4.350 -0.009 0.000 0.278 70 T C 0.163 174.802 174.700 -0.102 0.000 1.010 70 T CA -0.521 61.532 62.100 -0.078 0.000 0.909 70 T CB -0.166 68.664 68.868 -0.062 0.000 1.122 70 T HN 0.620 nan 8.240 nan 0.000 0.536 71 N N 0.396 119.064 118.700 -0.053 0.000 2.320 71 N HA 0.147 4.882 4.740 -0.009 0.000 0.237 71 N C -0.310 175.164 175.510 -0.060 0.000 1.129 71 N CA -0.427 52.635 53.050 0.020 0.000 0.854 71 N CB -0.681 37.893 38.487 0.144 0.000 1.083 71 N HN 0.301 nan 8.380 nan 0.000 0.504 72 c N 0.525 118.966 118.600 -0.265 0.000 2.351 72 c HA 0.566 5.131 4.570 -0.009 0.000 0.359 72 c C -0.638 173.085 174.090 -0.612 0.000 1.193 72 c CA -0.310 55.868 56.329 -0.252 0.000 2.270 72 c CB -0.300 42.108 42.510 -0.170 0.000 2.369 72 c HN 0.419 nan 8.230 nan 0.000 0.553 73 Y N 0.724 120.952 120.300 -0.120 0.000 2.433 73 Y HA 0.407 4.952 4.550 -0.009 0.000 0.337 73 Y C -0.036 175.776 175.900 -0.146 0.000 1.026 73 Y CA -0.404 57.620 58.100 -0.127 0.000 1.037 73 Y CB 1.046 39.422 38.460 -0.140 0.000 1.245 73 Y HN 0.573 nan 8.280 nan 0.000 0.443 74 Q N 2.529 122.312 119.800 -0.028 0.000 2.257 74 Q HA 0.406 4.741 4.340 -0.009 0.000 0.255 74 Q C -0.398 175.572 176.000 -0.050 0.000 0.920 74 Q CA -0.681 55.096 55.803 -0.043 0.000 0.927 74 Q CB 1.392 30.098 28.738 -0.053 0.000 1.229 74 Q HN 0.838 nan 8.270 nan 0.000 0.433 75 S N 3.517 119.220 115.700 0.006 0.000 2.549 75 S HA 0.018 4.482 4.470 -0.009 0.000 0.286 75 S C 0.575 175.286 174.600 0.185 0.000 1.314 75 S CA -0.312 57.904 58.200 0.026 0.000 1.062 75 S CB 0.277 63.528 63.200 0.085 0.000 0.865 75 S HN 0.618 nan 8.310 nan 0.000 0.498 76 Y N 2.610 123.000 120.300 0.150 0.000 2.181 76 Y HA 0.018 4.563 4.550 -0.009 0.000 0.288 76 Y C 1.772 177.825 175.900 0.255 0.000 1.146 76 Y CA 0.386 58.580 58.100 0.157 0.000 1.164 76 Y CB -0.939 37.578 38.460 0.094 0.000 0.982 76 Y HN 0.592 nan 8.280 nan 0.000 0.515 77 S N -0.127 115.770 115.700 0.329 0.000 2.646 77 S HA 0.300 4.765 4.470 -0.009 0.000 0.276 77 S C 0.338 174.894 174.600 -0.073 0.000 1.222 77 S CA -0.627 57.663 58.200 0.149 0.000 1.014 77 S CB 1.063 64.322 63.200 0.099 0.000 0.991 77 S HN 0.344 nan 8.310 nan 0.000 0.533 78 T N 0.414 114.776 114.554 -0.320 0.000 2.898 78 T HA 0.520 4.865 4.350 -0.009 0.000 0.301 78 T C -0.198 174.433 174.700 -0.116 0.000 1.049 78 T CA -0.374 61.489 62.100 -0.394 0.000 1.095 78 T CB -0.048 68.620 68.868 -0.334 0.000 0.976 78 T HN 0.481 nan 8.240 nan 0.000 0.539 79 M N 1.851 121.418 119.600 -0.055 0.000 2.530 79 M HA 0.362 4.837 4.480 -0.009 0.000 0.307 79 M C 0.208 176.538 176.300 0.050 0.000 1.161 79 M CA -0.907 54.408 55.300 0.025 0.000 0.903 79 M CB 2.585 35.227 32.600 0.070 0.000 1.711 79 M HN 0.767 nan 8.290 nan 0.000 0.451 80 S N 3.251 118.998 115.700 0.078 0.000 2.481 80 S HA 0.465 4.930 4.470 -0.009 0.000 0.282 80 S C -0.625 174.092 174.600 0.195 0.000 1.243 80 S CA -0.490 57.782 58.200 0.119 0.000 1.078 80 S CB -0.514 62.756 63.200 0.116 0.000 0.916 80 S HN 0.524 nan 8.310 nan 0.000 0.495 81 I N 2.030 122.704 120.570 0.174 0.000 2.934 81 I HA 0.717 4.882 4.170 -0.009 0.000 0.306 81 I C -0.719 175.487 176.117 0.148 0.000 1.110 81 I CA -0.748 60.626 61.300 0.123 0.000 1.019 81 I CB 2.534 40.580 38.000 0.077 0.000 1.227 81 I HN 0.310 nan 8.210 nan 0.000 0.434 82 T N 2.039 116.647 114.554 0.090 0.000 2.809 82 T HA 0.351 4.696 4.350 -0.009 0.000 0.284 82 T C -1.089 173.673 174.700 0.103 0.000 0.992 82 T CA -0.378 61.792 62.100 0.117 0.000 0.957 82 T CB 0.860 69.800 68.868 0.121 0.000 0.942 82 T HN 0.509 nan 8.240 nan 0.000 0.439 83 D N 2.133 122.581 120.400 0.080 0.000 2.277 83 D HA 0.309 4.944 4.640 -0.009 0.000 0.249 83 D C -0.394 175.973 176.300 0.112 0.000 1.134 83 D CA -0.195 53.842 54.000 0.062 0.000 0.863 83 D CB 0.965 41.801 40.800 0.061 0.000 1.143 83 D HN 0.485 nan 8.370 nan 0.000 0.458 84 c N 3.432 122.091 118.600 0.098 0.000 2.281 84 c HA 0.528 5.092 4.570 -0.009 0.000 0.323 84 c C 0.547 174.755 174.090 0.197 0.000 1.270 84 c CA -0.811 55.606 56.329 0.147 0.000 1.559 84 c CB 0.091 42.631 42.510 0.050 0.000 2.239 84 c HN 0.486 nan 8.230 nan 0.000 0.488 85 R N 2.242 122.913 120.500 0.285 0.000 2.532 85 R HA 0.300 4.635 4.340 -0.009 0.000 0.297 85 R C -0.320 176.123 176.300 0.240 0.000 0.984 85 R CA -0.348 55.904 56.100 0.253 0.000 0.884 85 R CB 1.022 31.401 30.300 0.132 0.000 1.182 85 R HN 0.824 nan 8.270 nan 0.000 0.442 86 E N 1.797 122.053 120.200 0.093 0.000 2.481 86 E HA -0.057 4.287 4.350 -0.009 0.000 0.263 86 E C -0.095 176.427 176.600 -0.131 0.000 0.992 86 E CA 0.668 56.893 56.400 -0.292 0.000 0.938 86 E CB 0.727 30.265 29.700 -0.270 0.000 0.933 86 E HN 0.638 nan 8.360 nan 0.000 0.453 87 T N 0.240 114.698 114.554 -0.160 0.000 2.813 87 T HA 0.160 4.504 4.350 -0.009 0.000 0.297 87 T C 1.337 175.997 174.700 -0.066 0.000 1.036 87 T CA -0.369 61.687 62.100 -0.073 0.000 1.044 87 T CB 1.401 70.234 68.868 -0.059 0.000 0.993 87 T HN 0.499 nan 8.240 nan 0.000 0.535 88 G N 0.324 109.103 108.800 -0.035 0.000 2.448 88 G HA2 -0.149 3.805 3.960 -0.009 0.000 0.219 88 G HA3 -0.149 3.805 3.960 -0.009 0.000 0.219 88 G C 1.548 176.430 174.900 -0.030 0.000 1.127 88 G CA 0.756 45.840 45.100 -0.026 0.000 0.766 88 G HN 0.996 nan 8.290 nan 0.000 0.552 89 S N -0.671 115.008 115.700 -0.035 0.000 2.556 89 S HA 0.301 4.766 4.470 -0.009 0.000 0.216 89 S C 1.064 175.638 174.600 -0.044 0.000 0.970 89 S CA 0.355 58.537 58.200 -0.031 0.000 0.912 89 S CB 0.159 63.345 63.200 -0.023 0.000 0.790 89 S HN 0.200 nan 8.310 nan 0.000 0.504 90 S N 2.082 117.739 115.700 -0.071 0.000 2.537 90 S HA 0.269 4.734 4.470 -0.009 0.000 0.286 90 S C -0.384 174.184 174.600 -0.053 0.000 1.299 90 S CA -0.231 57.912 58.200 -0.095 0.000 1.067 90 S CB 0.193 63.275 63.200 -0.197 0.000 0.864 90 S HN 0.583 nan 8.310 nan 0.000 0.494 91 K N 4.513 124.895 120.400 -0.029 0.000 2.615 91 K HA 0.160 4.475 4.320 -0.009 0.000 0.249 91 K C -1.366 175.261 176.600 0.044 0.000 0.977 91 K CA -0.753 55.544 56.287 0.017 0.000 0.833 91 K CB 0.861 33.366 32.500 0.008 0.000 1.208 91 K HN 0.738 nan 8.250 nan 0.000 0.443 92 Y N 5.916 126.200 120.300 -0.026 0.000 2.811 92 Y HA -0.012 4.537 4.550 -0.001 0.000 0.334 92 Y C -1.409 174.487 175.900 -0.007 0.000 1.247 92 Y CA -0.351 57.742 58.100 -0.010 0.000 1.526 92 Y CB 0.844 39.303 38.460 -0.002 0.000 1.284 92 Y HN 0.545 nan 8.280 nan 0.000 0.586 93 P HA 0.070 nan 4.420 nan 0.000 0.257 93 P C -1.045 176.020 177.300 -0.392 0.000 1.281 93 P CA 0.455 62.927 63.100 -1.048 0.000 0.826 93 P CB 0.046 31.203 31.700 -0.904 0.000 1.237 94 N N 0.047 118.629 118.700 -0.196 0.000 3.229 94 N HA 0.150 4.884 4.740 -0.009 0.000 0.275 94 N C -0.368 175.110 175.510 -0.054 0.000 1.225 94 N CA -0.367 52.624 53.050 -0.099 0.000 1.119 94 N CB -0.224 38.218 38.487 -0.075 0.000 1.392 94 N HN 0.069 nan 8.380 nan 0.000 0.520 95 c N 1.334 119.924 118.600 -0.017 0.000 2.676 95 c HA 0.629 5.193 4.570 -0.009 0.000 0.416 95 c C 0.943 175.000 174.090 -0.055 0.000 1.299 95 c CA -0.579 55.738 56.329 -0.021 0.000 2.048 95 c CB -0.749 41.843 42.510 0.137 0.000 2.713 95 c HN 0.602 nan 8.230 nan 0.000 0.624 96 A N 2.478 125.145 122.820 -0.256 0.000 2.459 96 A HA 0.779 5.094 4.320 -0.009 0.000 0.296 96 A C -1.548 175.800 177.584 -0.393 0.000 1.039 96 A CA -0.385 51.552 52.037 -0.167 0.000 0.698 96 A CB 0.755 19.702 19.000 -0.087 0.000 1.261 96 A HN 0.784 nan 8.150 nan 0.000 0.405 97 Y N 1.285 121.607 120.300 0.038 0.000 2.499 97 Y HA 0.537 5.081 4.550 -0.010 0.000 0.347 97 Y C 0.261 176.194 175.900 0.055 0.000 0.987 97 Y CA -0.898 57.232 58.100 0.051 0.000 1.044 97 Y CB 2.011 40.512 38.460 0.067 0.000 1.245 97 Y HN 0.467 nan 8.280 nan 0.000 0.461 98 K N 1.575 122.100 120.400 0.207 0.000 2.130 98 K HA 0.458 4.773 4.320 -0.009 0.000 0.268 98 K C -0.802 175.905 176.600 0.180 0.000 0.983 98 K CA -0.443 55.936 56.287 0.153 0.000 0.893 98 K CB 1.549 34.108 32.500 0.098 0.000 1.066 98 K HN 0.625 nan 8.250 nan 0.000 0.450 99 T N 2.094 116.739 114.554 0.150 0.000 2.758 99 T HA 0.307 4.652 4.350 -0.009 0.000 0.285 99 T C -0.426 174.332 174.700 0.095 0.000 0.981 99 T CA -0.364 61.828 62.100 0.153 0.000 0.965 99 T CB 0.791 69.760 68.868 0.169 0.000 0.927 99 T HN 0.318 nan 8.240 nan 0.000 0.448 100 T N 3.753 118.359 114.554 0.086 0.000 2.833 100 T HA 0.350 4.694 4.350 -0.009 0.000 0.297 100 T C -0.315 174.407 174.700 0.037 0.000 1.015 100 T CA -0.723 61.410 62.100 0.055 0.000 0.963 100 T CB 1.504 70.407 68.868 0.059 0.000 0.955 100 T HN 0.441 nan 8.240 nan 0.000 0.449 101 Q N 2.568 122.371 119.800 0.006 0.000 2.288 101 Q HA 0.698 5.033 4.340 -0.009 0.000 0.254 101 Q C -0.859 175.147 176.000 0.011 0.000 0.932 101 Q CA -0.239 55.556 55.803 -0.012 0.000 0.902 101 Q CB 0.773 29.473 28.738 -0.064 0.000 1.203 101 Q HN 0.873 nan 8.270 nan 0.000 0.415 102 A N 4.098 126.935 122.820 0.029 0.000 2.609 102 A HA 0.606 4.921 4.320 -0.009 0.000 0.291 102 A C -1.381 176.224 177.584 0.036 0.000 1.096 102 A CA -0.864 51.193 52.037 0.033 0.000 0.684 102 A CB 1.568 20.595 19.000 0.046 0.000 1.282 102 A HN 0.808 nan 8.150 nan 0.000 0.412 103 N N 0.923 119.636 118.700 0.022 0.000 2.518 103 N HA 0.446 5.181 4.740 -0.009 0.000 0.254 103 N C -1.353 174.150 175.510 -0.012 0.000 0.979 103 N CA -0.123 52.930 53.050 0.006 0.000 0.930 103 N CB 1.203 39.684 38.487 -0.011 0.000 1.152 103 N HN 0.562 nan 8.380 nan 0.000 0.505 104 K N 0.832 121.227 120.400 -0.009 0.000 2.509 104 K HA 0.376 4.690 4.320 -0.009 0.000 0.266 104 K C -0.861 175.716 176.600 -0.038 0.000 0.987 104 K CA -0.798 55.487 56.287 -0.003 0.000 0.868 104 K CB 2.040 34.593 32.500 0.088 0.000 1.421 104 K HN 0.386 nan 8.250 nan 0.000 0.444 105 H N 1.645 120.754 119.070 0.064 0.000 2.652 105 H HA 0.200 4.751 4.556 -0.009 0.000 0.349 105 H C 0.143 175.494 175.328 0.038 0.000 1.099 105 H CA -0.022 56.058 56.048 0.053 0.000 1.417 105 H CB 0.673 30.459 29.762 0.040 0.000 1.457 105 H HN 0.488 nan 8.280 nan 0.000 0.568 106 I N 0.204 120.850 120.570 0.127 0.000 2.577 106 I HA 0.504 4.669 4.170 -0.009 0.000 0.305 106 I C -0.480 175.558 176.117 -0.130 0.000 0.986 106 I CA -0.903 60.391 61.300 -0.010 0.000 1.189 106 I CB 1.450 39.503 38.000 0.089 0.000 1.355 106 I HN 0.341 nan 8.210 nan 0.000 0.476 107 I N 5.844 126.202 120.570 -0.353 0.000 2.418 107 I HA 0.462 4.627 4.170 -0.009 0.000 0.287 107 I C -0.462 175.411 176.117 -0.407 0.000 1.008 107 I CA -0.910 60.217 61.300 -0.289 0.000 1.104 107 I CB 1.896 39.761 38.000 -0.224 0.000 1.264 107 I HN 0.548 nan 8.210 nan 0.000 0.438 108 V N 2.637 122.416 119.914 -0.225 0.000 2.914 108 V HA 0.912 5.027 4.120 -0.009 0.000 0.314 108 V C -0.001 176.037 176.094 -0.094 0.000 1.084 108 V CA -0.756 61.434 62.300 -0.183 0.000 0.963 108 V CB 1.716 33.416 31.823 -0.204 0.000 1.025 108 V HN 0.744 nan 8.190 nan 0.000 0.432 109 A N 2.182 124.965 122.820 -0.062 0.000 2.331 109 A HA 0.715 5.030 4.320 -0.009 0.000 0.283 109 A C -0.030 177.466 177.584 -0.148 0.000 1.142 109 A CA -0.277 51.749 52.037 -0.018 0.000 0.812 109 A CB 0.244 19.309 19.000 0.109 0.000 1.074 109 A HN 1.151 nan 8.150 nan 0.000 0.497 110 c N 1.420 119.920 118.600 -0.167 0.000 2.456 110 c HA 0.871 5.436 4.570 -0.009 0.000 0.325 110 c C 0.171 173.945 174.090 -0.527 0.000 1.217 110 c CA -0.362 55.642 56.329 -0.542 0.000 1.687 110 c CB 0.714 42.627 42.510 -0.995 0.000 2.270 110 c HN 1.004 nan 8.230 nan 0.000 0.499 111 E N 0.387 120.292 120.200 -0.491 0.000 2.401 111 E HA 0.542 4.887 4.350 -0.009 0.000 0.280 111 E C -0.248 176.329 176.600 -0.037 0.000 1.039 111 E CA 0.272 56.596 56.400 -0.127 0.000 0.814 111 E CB 2.056 31.728 29.700 -0.048 0.000 1.275 111 E HN 1.363 nan 8.360 nan 0.000 0.448 112 G N 2.153 111.027 108.800 0.124 0.000 2.685 112 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.387 112 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.387 112 G C -1.021 173.954 174.900 0.125 0.000 1.324 112 G CA -0.202 44.949 45.100 0.085 0.000 0.878 112 G HN 0.610 nan 8.290 nan 0.000 0.527 113 N N 0.965 119.704 118.700 0.064 0.000 2.540 113 N HA 0.517 5.251 4.740 -0.009 0.000 0.275 113 N C -1.983 173.544 175.510 0.027 0.000 1.053 113 N CA -1.102 51.979 53.050 0.052 0.000 0.876 113 N CB 1.396 39.902 38.487 0.031 0.000 1.284 113 N HN 0.681 nan 8.380 nan 0.000 0.518 114 P HA 0.025 nan 4.420 nan 0.000 0.272 114 P C -1.136 176.203 177.300 0.065 0.000 1.223 114 P CA -0.043 63.079 63.100 0.037 0.000 0.784 114 P CB 0.674 32.381 31.700 0.012 0.000 0.923 115 Y N 2.677 122.929 120.300 -0.080 0.000 2.613 115 Y HA 0.337 4.882 4.550 -0.008 0.000 0.354 115 Y C 0.115 175.928 175.900 -0.145 0.000 1.063 115 Y CA -0.376 57.660 58.100 -0.107 0.000 1.384 115 Y CB -0.345 38.045 38.460 -0.117 0.000 1.199 115 Y HN 0.236 nan 8.280 nan 0.000 0.517 116 V N 3.838 123.566 119.914 -0.310 0.000 3.102 116 V HA 0.754 4.868 4.120 -0.009 0.000 0.312 116 V C -2.935 172.880 176.094 -0.465 0.000 1.135 116 V CA -3.404 58.702 62.300 -0.324 0.000 1.022 116 V CB 1.991 33.702 31.823 -0.188 0.000 1.056 116 V HN 0.427 nan 8.190 nan 0.000 0.436 117 P HA 0.261 nan 4.420 nan 0.000 0.267 117 P C 0.474 177.313 177.300 -0.769 0.000 1.205 117 P CA 0.305 62.898 63.100 -0.844 0.000 0.765 117 P CB 0.967 31.790 31.700 -1.461 0.000 0.828 118 V N -0.295 119.287 119.914 -0.554 0.000 3.502 118 V HA 0.361 4.475 4.120 -0.009 0.000 0.288 118 V C 0.028 175.827 176.094 -0.491 0.000 1.461 118 V CA 0.512 62.551 62.300 -0.435 0.000 1.029 118 V CB -0.477 31.073 31.823 -0.455 0.000 0.843 118 V HN 0.454 nan 8.190 nan 0.000 0.438 119 H N -0.192 118.926 119.070 0.080 0.000 3.038 119 H HA 0.459 5.009 4.556 -0.009 0.000 0.362 119 H C -1.936 173.550 175.328 0.264 0.000 1.167 119 H CA -0.870 55.316 56.048 0.229 0.000 1.197 119 H CB 2.239 32.056 29.762 0.091 0.000 1.840 119 H HN 0.238 nan 8.280 nan 0.000 0.540 120 F N 2.268 122.345 119.950 0.211 0.000 2.371 120 F HA 0.129 4.652 4.527 -0.007 0.000 0.363 120 F C 0.944 176.719 175.800 -0.042 0.000 1.122 120 F CA -0.227 57.741 58.000 -0.054 0.000 1.129 120 F CB 0.579 39.111 39.000 -0.781 0.000 1.173 120 F HN 0.545 nan 8.300 nan 0.000 0.489 121 D N 3.606 123.825 120.400 -0.303 0.000 2.144 121 D HA 0.321 4.956 4.640 -0.009 0.000 0.207 121 D C -0.134 176.064 176.300 -0.170 0.000 0.970 121 D CA 1.336 55.232 54.000 -0.174 0.000 0.853 121 D CB 0.401 41.102 40.800 -0.165 0.000 1.007 121 D HN 0.577 nan 8.370 nan 0.000 0.469 122 A N -1.232 121.341 122.820 -0.413 0.000 2.544 122 A HA 0.561 4.876 4.320 -0.009 0.000 0.291 122 A C -1.282 176.175 177.584 -0.212 0.000 1.055 122 A CA -0.326 51.621 52.037 -0.150 0.000 0.651 122 A CB 0.833 19.789 19.000 -0.073 0.000 1.296 122 A HN 0.138 nan 8.150 nan 0.000 0.431 123 S N -0.269 115.487 115.700 0.094 0.000 2.503 123 S HA 0.857 5.322 4.470 -0.009 0.000 0.301 123 S C -0.009 174.645 174.600 0.090 0.000 1.087 123 S CA 0.039 58.311 58.200 0.121 0.000 1.042 123 S CB 1.087 64.440 63.200 0.254 0.000 1.043 123 S HN 2.193 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.361 62.300 0.101 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556