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 1rbw_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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.989 122.199 120.200 0.018 0.000 2.529 2 E HA -0.029 4.321 4.350 0.001 0.000 0.259 2 E C -0.241 176.376 176.600 0.029 0.000 0.966 2 E CA 0.306 56.720 56.400 0.022 0.000 0.937 2 E CB 0.594 30.307 29.700 0.021 0.000 0.923 2 E HN 0.493 nan 8.360 nan 0.000 0.468 3 T N 1.445 116.019 114.554 0.033 0.000 2.828 3 T HA 0.347 4.698 4.350 0.001 0.000 0.290 3 T C 1.217 175.949 174.700 0.053 0.000 1.019 3 T CA -0.230 61.893 62.100 0.038 0.000 1.031 3 T CB 1.548 70.437 68.868 0.034 0.000 1.001 3 T HN 0.531 nan 8.240 nan 0.000 0.531 4 A N 1.480 124.334 122.820 0.057 0.000 1.908 4 A HA 0.149 4.469 4.320 0.001 0.000 0.218 4 A C 2.663 180.316 177.584 0.116 0.000 1.181 4 A CA 1.901 53.988 52.037 0.084 0.000 0.627 4 A CB -1.561 17.482 19.000 0.071 0.000 0.818 4 A HN 1.262 nan 8.150 nan 0.000 0.445 5 A N -0.148 122.719 122.820 0.078 0.000 1.877 5 A HA 0.146 4.466 4.320 0.001 0.000 0.216 5 A C 2.522 180.192 177.584 0.143 0.000 1.186 5 A CA 2.192 54.278 52.037 0.081 0.000 0.620 5 A CB -1.059 17.955 19.000 0.024 0.000 0.822 5 A HN 1.090 nan 8.150 nan 0.000 0.443 6 A N -0.438 122.441 122.820 0.099 0.000 1.930 6 A HA -0.144 4.177 4.320 0.001 0.000 0.217 6 A C 2.126 179.767 177.584 0.095 0.000 1.175 6 A CA 1.945 54.036 52.037 0.089 0.000 0.627 6 A CB -0.435 18.598 19.000 0.055 0.000 0.815 6 A HN 0.560 nan 8.150 nan 0.000 0.443 7 K N -1.405 119.052 120.400 0.096 0.000 2.057 7 K HA -0.169 4.152 4.320 0.001 0.000 0.207 7 K C 1.779 178.424 176.600 0.077 0.000 1.049 7 K CA 1.629 57.955 56.287 0.065 0.000 0.931 7 K CB -0.337 32.205 32.500 0.069 0.000 0.714 7 K HN 0.415 nan 8.250 nan 0.000 0.440 8 F N 2.253 122.230 119.950 0.044 0.000 2.095 8 F HA -0.193 4.335 4.527 0.002 0.000 0.298 8 F C 1.833 177.678 175.800 0.074 0.000 1.104 8 F CA 1.823 59.892 58.000 0.116 0.000 1.232 8 F CB -0.073 39.005 39.000 0.130 0.000 0.987 8 F HN 0.132 nan 8.300 nan 0.000 0.475 9 E N -0.110 120.245 120.200 0.259 0.000 2.077 9 E HA -0.277 4.073 4.350 0.001 0.000 0.193 9 E C 2.344 178.938 176.600 -0.011 0.000 0.989 9 E CA 1.339 57.823 56.400 0.140 0.000 0.800 9 E CB -0.311 29.483 29.700 0.155 0.000 0.746 9 E HN 0.406 nan 8.360 nan 0.000 0.452 10 R N 0.957 121.440 120.500 -0.029 0.000 2.081 10 R HA -0.164 4.177 4.340 0.001 0.000 0.235 10 R C 2.161 178.374 176.300 -0.145 0.000 1.131 10 R CA 1.591 57.657 56.100 -0.057 0.000 0.960 10 R CB 0.067 30.341 30.300 -0.043 0.000 0.856 10 R HN 0.193 nan 8.270 nan 0.000 0.436 11 Q N -1.473 118.122 119.800 -0.341 0.000 2.245 11 Q HA -0.079 4.261 4.340 0.001 0.000 0.201 11 Q C 0.955 176.322 176.000 -1.054 0.000 0.955 11 Q CA 0.835 56.226 55.803 -0.687 0.000 0.870 11 Q CB 0.412 28.575 28.738 -0.959 0.000 0.945 11 Q HN 0.597 nan 8.270 nan 0.000 0.461 12 H N -1.974 116.767 119.070 -0.548 0.000 3.440 12 H HA 0.249 4.806 4.556 0.002 0.000 0.259 12 H C 0.146 175.286 175.328 -0.314 0.000 1.120 12 H CA -0.020 55.622 56.048 -0.675 0.000 1.191 12 H CB 0.887 30.029 29.762 -1.035 0.000 1.537 12 H HN 0.088 nan 8.280 nan 0.000 0.547 13 M N 1.517 121.088 119.600 -0.048 0.000 2.209 13 M HA 0.199 4.680 4.480 0.001 0.000 0.355 13 M C -0.407 175.937 176.300 0.073 0.000 1.171 13 M CA -0.180 55.146 55.300 0.043 0.000 1.069 13 M CB 1.393 34.041 32.600 0.081 0.000 1.622 13 M HN -0.011 nan 8.290 nan 0.000 0.459 14 D N 1.272 121.684 120.400 0.020 0.000 2.621 14 D HA 0.190 4.831 4.640 0.001 0.000 0.274 14 D C 0.715 177.048 176.300 0.055 0.000 1.215 14 D CA -0.080 53.921 54.000 0.001 0.000 0.810 14 D CB 0.695 41.455 40.800 -0.066 0.000 1.248 14 D HN 0.554 nan 8.370 nan 0.000 0.517 15 S N -0.099 115.641 115.700 0.067 0.000 2.474 15 S HA -0.153 4.318 4.470 0.001 0.000 0.235 15 S C 1.826 176.477 174.600 0.086 0.000 0.997 15 S CA 0.916 59.165 58.200 0.083 0.000 0.949 15 S CB -0.232 63.007 63.200 0.065 0.000 0.766 15 S HN 0.297 nan 8.310 nan 0.000 0.517 16 S N 1.346 117.094 115.700 0.079 0.000 2.561 16 S HA 0.071 4.542 4.470 0.001 0.000 0.225 16 S C 0.783 175.430 174.600 0.077 0.000 0.977 16 S CA 0.378 58.616 58.200 0.064 0.000 0.926 16 S CB -0.791 62.434 63.200 0.040 0.000 0.769 16 S HN 0.779 nan 8.310 nan 0.000 0.533 17 T N -2.584 112.051 114.554 0.136 0.000 2.909 17 T HA 0.569 4.919 4.350 0.001 0.000 0.299 17 T C 0.402 175.143 174.700 0.068 0.000 1.073 17 T CA -0.220 61.936 62.100 0.094 0.000 0.999 17 T CB 1.615 70.547 68.868 0.107 0.000 1.098 17 T HN -0.068 nan 8.240 nan 0.000 0.477 18 S N 0.918 116.567 115.700 -0.085 0.000 2.436 18 S HA 0.521 4.992 4.470 0.001 0.000 0.228 18 S C 0.728 175.077 174.600 -0.420 0.000 1.014 18 S CA 0.661 58.780 58.200 -0.135 0.000 0.950 18 S CB -0.649 62.494 63.200 -0.095 0.000 0.784 18 S HN 1.349 nan 8.310 nan 0.000 0.504 19 A N -0.328 122.081 122.820 -0.685 0.000 2.566 19 A HA 0.716 5.037 4.320 0.001 0.000 0.290 19 A C -0.943 176.158 177.584 -0.804 0.000 1.071 19 A CA -0.293 51.179 52.037 -0.941 0.000 0.658 19 A CB 0.143 18.882 19.000 -0.434 0.000 1.285 19 A HN 0.678 nan 8.150 nan 0.000 0.427 20 A N 0.497 122.864 122.820 -0.755 0.000 2.454 20 A HA 0.518 4.838 4.320 0.001 0.000 0.260 20 A C 1.150 178.549 177.584 -0.308 0.000 1.106 20 A CA 0.489 52.098 52.037 -0.713 0.000 0.780 20 A CB -0.276 18.321 19.000 -0.671 0.000 1.044 20 A HN 2.003 nan 8.150 nan 0.000 0.498 21 S N 1.075 116.677 115.700 -0.163 0.000 2.517 21 S HA 0.280 4.751 4.470 0.001 0.000 0.214 21 S C 0.654 175.238 174.600 -0.028 0.000 0.991 21 S CA 0.469 58.620 58.200 -0.080 0.000 0.906 21 S CB -0.371 62.799 63.200 -0.049 0.000 0.789 21 S HN 1.726 nan 8.310 nan 0.000 0.513 22 S N 0.576 116.283 115.700 0.011 0.000 2.607 22 S HA 0.506 4.977 4.470 0.001 0.000 0.273 22 S C 0.677 175.314 174.600 0.062 0.000 1.148 22 S CA 0.022 58.241 58.200 0.031 0.000 0.833 22 S CB 1.085 64.307 63.200 0.036 0.000 1.130 22 S HN 0.360 nan 8.310 nan 0.000 0.470 23 S N 1.076 116.806 115.700 0.051 0.000 2.469 23 S HA -0.077 4.394 4.470 0.001 0.000 0.238 23 S C 0.992 175.646 174.600 0.090 0.000 0.998 23 S CA 0.884 59.124 58.200 0.066 0.000 0.957 23 S CB -0.792 62.436 63.200 0.046 0.000 0.764 23 S HN 0.706 nan 8.310 nan 0.000 0.514 24 N N 0.206 118.955 118.700 0.082 0.000 2.398 24 N HA 0.090 4.830 4.740 0.001 0.000 0.188 24 N C 0.936 176.486 175.510 0.068 0.000 1.122 24 N CA 0.206 53.296 53.050 0.068 0.000 0.866 24 N CB -0.238 38.269 38.487 0.034 0.000 0.970 24 N HN 0.590 nan 8.380 nan 0.000 0.462 25 Y N 1.415 121.703 120.300 -0.019 0.000 2.081 25 Y HA -0.345 4.206 4.550 0.003 0.000 0.280 25 Y C 2.448 178.298 175.900 -0.083 0.000 1.163 25 Y CA 1.695 59.761 58.100 -0.058 0.000 1.135 25 Y CB -0.516 37.917 38.460 -0.045 0.000 0.970 25 Y HN 0.052 nan 8.280 nan 0.000 0.498 26 c N 0.815 119.458 118.600 0.072 0.000 2.432 26 c HA -0.207 4.364 4.570 0.001 0.000 0.277 26 c C 2.520 176.547 174.090 -0.105 0.000 1.249 26 c CA 1.375 57.686 56.329 -0.030 0.000 1.725 26 c CB -1.448 41.151 42.510 0.148 0.000 2.028 26 c HN 0.651 nan 8.230 nan 0.000 0.477 27 N N 0.727 119.449 118.700 0.037 0.000 2.069 27 N HA -0.165 4.575 4.740 0.001 0.000 0.191 27 N C 1.724 177.201 175.510 -0.055 0.000 1.031 27 N CA 1.502 54.597 53.050 0.076 0.000 0.852 27 N CB -0.595 37.944 38.487 0.086 0.000 1.018 27 N HN 0.595 nan 8.380 nan 0.000 0.423 28 Q N -0.340 119.378 119.800 -0.137 0.000 2.050 28 Q HA 0.068 4.409 4.340 0.001 0.000 0.202 28 Q C 2.035 177.865 176.000 -0.284 0.000 0.980 28 Q CA 1.205 56.894 55.803 -0.189 0.000 0.840 28 Q CB -0.046 28.573 28.738 -0.198 0.000 0.898 28 Q HN 0.292 nan 8.270 nan 0.000 0.424 29 M N -0.778 118.525 119.600 -0.494 0.000 2.156 29 M HA -0.072 4.409 4.480 0.001 0.000 0.264 29 M C 1.936 178.061 176.300 -0.292 0.000 1.067 29 M CA 1.209 56.148 55.300 -0.601 0.000 1.131 29 M CB -0.607 31.203 32.600 -1.318 0.000 1.368 29 M HN 0.322 nan 8.290 nan 0.000 0.416 30 M N -0.057 119.415 119.600 -0.212 0.000 2.108 30 M HA -0.182 4.299 4.480 0.001 0.000 0.261 30 M C 2.083 178.340 176.300 -0.073 0.000 1.066 30 M CA 1.454 56.675 55.300 -0.132 0.000 1.107 30 M CB -1.180 31.182 32.600 -0.396 0.000 1.356 30 M HN 0.142 nan 8.290 nan 0.000 0.406 31 K N 0.699 121.056 120.400 -0.071 0.000 2.007 31 K HA -0.058 4.263 4.320 0.001 0.000 0.206 31 K C 2.112 178.679 176.600 -0.056 0.000 1.047 31 K CA 1.892 58.155 56.287 -0.039 0.000 0.937 31 K CB -0.511 31.968 32.500 -0.037 0.000 0.718 31 K HN 0.433 nan 8.250 nan 0.000 0.438 32 S N 0.661 116.305 115.700 -0.093 0.000 2.419 32 S HA -0.079 4.392 4.470 0.001 0.000 0.235 32 S C 1.589 176.146 174.600 -0.071 0.000 1.019 32 S CA 0.683 58.829 58.200 -0.090 0.000 0.982 32 S CB -0.129 62.996 63.200 -0.125 0.000 0.789 32 S HN 0.156 nan 8.310 nan 0.000 0.490 33 R N 1.608 122.068 120.500 -0.066 0.000 2.334 33 R HA 0.259 4.600 4.340 0.001 0.000 0.220 33 R C -0.081 176.201 176.300 -0.030 0.000 0.917 33 R CA 0.343 56.422 56.100 -0.035 0.000 1.073 33 R CB -1.453 28.857 30.300 0.017 0.000 1.056 33 R HN 0.696 nan 8.270 nan 0.000 0.506 34 N N 0.105 118.790 118.700 -0.025 0.000 2.747 34 N HA -0.175 4.565 4.740 0.001 0.000 0.249 34 N C 0.344 175.850 175.510 -0.005 0.000 1.107 34 N CA 0.298 53.343 53.050 -0.010 0.000 0.707 34 N CB -1.335 37.147 38.487 -0.008 0.000 1.054 34 N HN 0.201 nan 8.380 nan 0.000 0.555 35 L N -0.649 120.565 121.223 -0.015 0.000 2.509 35 L HA 0.053 4.394 4.340 0.001 0.000 0.222 35 L C 1.891 178.786 176.870 0.041 0.000 1.123 35 L CA 1.382 56.209 54.840 -0.021 0.000 0.856 35 L CB -0.172 41.839 42.059 -0.080 0.000 0.985 35 L HN 0.427 nan 8.230 nan 0.000 0.456 36 T N -5.822 108.778 114.554 0.076 0.000 3.174 36 T HA 0.167 4.517 4.350 0.001 0.000 0.269 36 T C 1.331 176.152 174.700 0.202 0.000 1.017 36 T CA -0.385 61.811 62.100 0.160 0.000 0.899 36 T CB 0.425 69.393 68.868 0.167 0.000 1.077 36 T HN -0.104 nan 8.240 nan 0.000 0.552 37 K N 2.058 122.541 120.400 0.138 0.000 2.026 37 K HA -0.002 4.319 4.320 0.001 0.000 0.208 37 K C 1.743 178.481 176.600 0.230 0.000 1.048 37 K CA 1.692 58.068 56.287 0.148 0.000 0.929 37 K CB -0.064 32.482 32.500 0.076 0.000 0.713 37 K HN 0.388 nan 8.250 nan 0.000 0.439 38 D N -0.367 120.114 120.400 0.135 0.000 2.355 38 D HA 0.047 4.687 4.640 0.001 0.000 0.206 38 D C 0.092 176.264 176.300 -0.213 0.000 1.010 38 D CA 0.324 54.330 54.000 0.011 0.000 0.875 38 D CB 0.592 41.379 40.800 -0.022 0.000 0.966 38 D HN 0.252 nan 8.370 nan 0.000 0.512 39 R N -1.249 119.221 120.500 -0.050 0.000 2.765 39 R HA 0.312 4.653 4.340 0.001 0.000 0.277 39 R C -1.544 174.855 176.300 0.165 0.000 1.028 39 R CA -0.757 55.261 56.100 -0.136 0.000 0.860 39 R CB 0.191 30.402 30.300 -0.149 0.000 1.270 39 R HN -0.190 nan 8.270 nan 0.000 0.484 40 c N 1.904 120.628 118.600 0.206 0.000 2.520 40 c HA 0.235 4.805 4.570 0.001 0.000 0.369 40 c C 0.583 174.781 174.090 0.179 0.000 1.244 40 c CA -0.257 56.207 56.329 0.225 0.000 1.677 40 c CB -0.616 41.982 42.510 0.147 0.000 2.324 40 c HN 0.656 nan 8.230 nan 0.000 0.557 41 K N 4.652 125.177 120.400 0.208 0.000 2.436 41 K HA 0.056 4.377 4.320 0.001 0.000 0.282 41 K C -1.492 175.244 176.600 0.226 0.000 1.044 41 K CA -0.779 55.596 56.287 0.146 0.000 1.028 41 K CB 0.716 33.259 32.500 0.071 0.000 0.919 41 K HN 0.350 nan 8.250 nan 0.000 0.474 42 P HA -0.193 nan 4.420 nan 0.000 0.215 42 P C -0.378 177.041 177.300 0.198 0.000 1.153 42 P CA 0.924 64.109 63.100 0.142 0.000 0.853 42 P CB 0.106 31.855 31.700 0.081 0.000 0.788 43 V N -5.053 114.944 119.914 0.139 0.000 3.049 43 V HA 0.795 4.916 4.120 0.001 0.000 0.309 43 V C -1.189 174.899 176.094 -0.011 0.000 1.148 43 V CA -1.119 61.238 62.300 0.095 0.000 0.990 43 V CB 2.199 34.062 31.823 0.068 0.000 1.039 43 V HN -0.081 nan 8.190 nan 0.000 0.430 44 N N 0.242 118.884 118.700 -0.097 0.000 2.636 44 N HA 0.681 5.421 4.740 0.001 0.000 0.261 44 N C -1.406 173.890 175.510 -0.357 0.000 1.195 44 N CA -0.116 52.769 53.050 -0.276 0.000 0.902 44 N CB 2.680 40.900 38.487 -0.445 0.000 1.627 44 N HN 0.986 nan 8.380 nan 0.000 0.491 45 T N 2.187 116.415 114.554 -0.543 0.000 2.812 45 T HA 0.535 4.886 4.350 0.001 0.000 0.282 45 T C -0.991 173.290 174.700 -0.698 0.000 0.990 45 T CA -0.224 61.518 62.100 -0.596 0.000 0.960 45 T CB 0.189 68.472 68.868 -0.975 0.000 0.948 45 T HN 0.246 nan 8.240 nan 0.000 0.438 46 F N 1.632 121.428 119.950 -0.257 0.000 2.422 46 F HA 0.618 5.145 4.527 -0.000 0.000 0.333 46 F C 0.135 175.735 175.800 -0.332 0.000 1.095 46 F CA -0.953 56.887 58.000 -0.267 0.000 1.038 46 F CB 1.415 40.316 39.000 -0.167 0.000 1.156 46 F HN 0.179 nan 8.300 nan 0.000 0.483 47 V N 2.882 122.718 119.914 -0.131 0.000 2.417 47 V HA 0.247 4.367 4.120 0.001 0.000 0.291 47 V C -0.259 175.745 176.094 -0.151 0.000 1.024 47 V CA -0.855 61.394 62.300 -0.085 0.000 0.861 47 V CB 1.261 33.114 31.823 0.051 0.000 0.985 47 V HN 0.652 nan 8.190 nan 0.000 0.436 48 H N 4.395 123.506 119.070 0.069 0.000 2.508 48 H HA 0.499 5.056 4.556 0.001 0.000 0.224 48 H C -0.345 175.009 175.328 0.043 0.000 1.723 48 H CA -0.171 55.904 56.048 0.045 0.000 1.251 48 H CB 0.451 30.212 29.762 -0.002 0.000 1.627 48 H HN 0.647 nan 8.280 nan 0.000 0.543 49 E N 0.665 120.941 120.200 0.127 0.000 2.458 49 E HA 0.187 4.537 4.350 0.001 0.000 0.278 49 E C -0.201 176.451 176.600 0.087 0.000 1.004 49 E CA -0.788 55.672 56.400 0.101 0.000 0.823 49 E CB 1.726 31.483 29.700 0.095 0.000 1.396 49 E HN 0.359 nan 8.360 nan 0.000 0.463 50 S N 0.167 115.910 115.700 0.072 0.000 2.576 50 S HA 0.063 4.534 4.470 0.001 0.000 0.276 50 S C 1.190 175.834 174.600 0.073 0.000 1.339 50 S CA -0.549 57.690 58.200 0.064 0.000 1.039 50 S CB 0.707 63.936 63.200 0.050 0.000 0.902 50 S HN 0.538 nan 8.310 nan 0.000 0.516 51 L N 2.795 124.062 121.223 0.074 0.000 2.042 51 L HA -0.031 4.309 4.340 0.001 0.000 0.210 51 L C 2.600 179.504 176.870 0.057 0.000 1.076 51 L CA 2.466 57.357 54.840 0.085 0.000 0.749 51 L CB -1.620 40.486 42.059 0.078 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.848 121.996 122.820 0.040 0.000 1.908 52 A HA -0.251 4.070 4.320 0.001 0.000 0.218 52 A C 1.993 179.588 177.584 0.019 0.000 1.181 52 A CA 2.040 54.091 52.037 0.023 0.000 0.627 52 A CB -0.880 18.133 19.000 0.022 0.000 0.818 52 A HN 0.550 nan 8.150 nan 0.000 0.445 53 D N -0.588 119.832 120.400 0.033 0.000 2.178 53 D HA -0.059 4.581 4.640 0.001 0.000 0.202 53 D C 1.982 178.299 176.300 0.028 0.000 0.974 53 D CA 1.221 55.241 54.000 0.033 0.000 0.841 53 D CB -0.231 40.597 40.800 0.046 0.000 0.953 53 D HN 0.256 nan 8.370 nan 0.000 0.478 54 V N 0.600 120.542 119.914 0.047 0.000 2.488 54 V HA -0.174 3.947 4.120 0.001 0.000 0.246 54 V C 2.358 178.434 176.094 -0.029 0.000 1.046 54 V CA 1.252 63.585 62.300 0.055 0.000 1.053 54 V CB -0.431 31.485 31.823 0.155 0.000 0.679 54 V HN 0.147 nan 8.190 nan 0.000 0.458 55 Q N 0.114 119.889 119.800 -0.042 0.000 2.170 55 Q HA -0.138 4.202 4.340 0.001 0.000 0.203 55 Q C 2.361 178.289 176.000 -0.119 0.000 0.976 55 Q CA 1.593 57.332 55.803 -0.107 0.000 0.858 55 Q CB -0.390 28.306 28.738 -0.070 0.000 0.907 55 Q HN 0.665 nan 8.270 nan 0.000 0.433 56 A N 0.337 123.112 122.820 -0.075 0.000 2.070 56 A HA -0.117 4.204 4.320 0.001 0.000 0.220 56 A C 2.203 179.709 177.584 -0.131 0.000 1.159 56 A CA 0.977 52.967 52.037 -0.078 0.000 0.656 56 A CB -0.444 18.538 19.000 -0.031 0.000 0.800 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 V N -0.961 118.869 119.914 -0.140 0.000 2.720 57 V HA -0.292 3.828 4.120 0.001 0.000 0.256 57 V C 2.261 178.192 176.094 -0.271 0.000 1.082 57 V CA 1.707 63.904 62.300 -0.173 0.000 1.101 57 V CB -1.186 30.574 31.823 -0.106 0.000 0.693 57 V HN 0.711 nan 8.190 nan 0.000 0.479 58 c N 0.845 119.225 118.600 -0.366 0.000 2.466 58 c HA -0.021 4.550 4.570 0.001 0.000 0.283 58 c C 2.314 175.963 174.090 -0.735 0.000 1.472 58 c CA 1.067 56.981 56.329 -0.692 0.000 1.765 58 c CB -1.604 40.569 42.510 -0.562 0.000 1.724 58 c HN 0.731 nan 8.230 nan 0.000 0.560 59 S N -1.675 113.798 115.700 -0.377 0.000 2.749 59 S HA 0.248 4.719 4.470 0.001 0.000 0.246 59 S C 0.225 174.748 174.600 -0.128 0.000 1.023 59 S CA -0.430 57.647 58.200 -0.204 0.000 1.012 59 S CB 0.041 63.186 63.200 -0.092 0.000 0.942 59 S HN 0.688 nan 8.310 nan 0.000 0.531 60 Q N 1.441 121.113 119.800 -0.213 0.000 3.042 60 Q HA 0.401 4.742 4.340 0.001 0.000 0.201 60 Q C -0.395 175.532 176.000 -0.121 0.000 1.156 60 Q CA -0.855 54.675 55.803 -0.454 0.000 0.440 60 Q CB 0.287 28.469 28.738 -0.927 0.000 5.406 60 Q HN 0.249 nan 8.270 nan 0.000 0.316 61 K N 2.439 122.701 120.400 -0.231 0.000 2.363 61 K HA 0.018 4.339 4.320 0.001 0.000 0.289 61 K C -0.566 176.065 176.600 0.052 0.000 1.063 61 K CA 0.094 56.419 56.287 0.063 0.000 0.967 61 K CB 0.005 32.561 32.500 0.093 0.000 0.987 61 K HN 0.360 nan 8.250 nan 0.000 0.473 62 N N 3.842 122.552 118.700 0.017 0.000 2.470 62 N HA 0.138 4.878 4.740 0.001 0.000 0.268 62 N C -0.870 174.505 175.510 -0.225 0.000 1.136 62 N CA -0.448 52.417 53.050 -0.308 0.000 0.961 62 N CB 0.770 39.116 38.487 -0.234 0.000 1.067 62 N HN 0.323 nan 8.380 nan 0.000 0.468 63 V N 0.251 119.990 119.914 -0.292 0.000 3.114 63 V HA 0.773 4.894 4.120 0.001 0.000 0.308 63 V C -0.241 175.745 176.094 -0.179 0.000 1.168 63 V CA -1.245 60.950 62.300 -0.175 0.000 1.015 63 V CB 0.985 32.734 31.823 -0.123 0.000 1.050 63 V HN 0.687 nan 8.190 nan 0.000 0.433 64 A N 1.164 123.915 122.820 -0.116 0.000 2.440 64 A HA 0.573 4.893 4.320 0.001 0.000 0.251 64 A C 0.546 178.082 177.584 -0.081 0.000 1.089 64 A CA -0.058 51.922 52.037 -0.094 0.000 0.779 64 A CB -0.176 18.786 19.000 -0.063 0.000 1.022 64 A HN 1.234 nan 8.150 nan 0.000 0.492 65 c N 1.402 119.961 118.600 -0.069 0.000 2.705 65 c HA 0.171 4.742 4.570 0.001 0.000 0.365 65 c C 2.252 176.326 174.090 -0.026 0.000 1.353 65 c CA -0.286 56.018 56.329 -0.041 0.000 2.339 65 c CB 0.138 42.633 42.510 -0.025 0.000 2.576 65 c HN 1.105 nan 8.230 nan 0.000 0.716 66 K N 1.432 121.829 120.400 -0.004 0.000 2.152 66 K HA -0.162 4.158 4.320 0.001 0.000 0.206 66 K C 1.674 178.274 176.600 -0.001 0.000 1.048 66 K CA 1.933 58.222 56.287 0.004 0.000 0.933 66 K CB -0.139 32.377 32.500 0.027 0.000 0.721 66 K HN 0.811 nan 8.250 nan 0.000 0.447 67 N N -0.758 117.939 118.700 -0.005 0.000 2.398 67 N HA -0.008 4.733 4.740 0.001 0.000 0.188 67 N C 0.926 176.423 175.510 -0.022 0.000 1.122 67 N CA 1.128 54.169 53.050 -0.015 0.000 0.866 67 N CB 0.643 39.113 38.487 -0.028 0.000 0.970 67 N HN 0.343 nan 8.380 nan 0.000 0.462 68 G N -0.323 108.462 108.800 -0.025 0.000 2.234 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.235 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.235 68 G C -0.145 174.734 174.900 -0.035 0.000 0.997 68 G CA 0.070 45.153 45.100 -0.028 0.000 0.623 68 G HN 0.497 nan 8.290 nan 0.000 0.514 69 Q N 0.623 120.400 119.800 -0.038 0.000 2.428 69 Q HA 0.392 4.733 4.340 0.001 0.000 0.276 69 Q C 1.485 177.453 176.000 -0.053 0.000 1.059 69 Q CA 1.061 56.840 55.803 -0.039 0.000 0.923 69 Q CB 0.452 29.166 28.738 -0.041 0.000 1.283 69 Q HN 0.518 nan 8.270 nan 0.000 0.447 70 T N -2.487 112.036 114.554 -0.051 0.000 3.134 70 T HA 0.038 4.388 4.350 0.001 0.000 0.260 70 T C 0.503 175.135 174.700 -0.112 0.000 1.027 70 T CA -0.340 61.710 62.100 -0.083 0.000 0.913 70 T CB -0.074 68.756 68.868 -0.063 0.000 1.046 70 T HN 0.613 nan 8.240 nan 0.000 0.553 71 N N 0.469 119.132 118.700 -0.063 0.000 2.327 71 N HA 0.129 4.870 4.740 0.001 0.000 0.231 71 N C -0.385 175.077 175.510 -0.080 0.000 1.130 71 N CA -0.458 52.596 53.050 0.006 0.000 0.845 71 N CB -0.763 37.804 38.487 0.133 0.000 1.073 71 N HN 0.283 nan 8.380 nan 0.000 0.496 72 c N 0.587 119.030 118.600 -0.262 0.000 2.364 72 c HA 0.593 5.163 4.570 0.001 0.000 0.356 72 c C -0.672 173.087 174.090 -0.552 0.000 1.201 72 c CA -0.291 55.903 56.329 -0.225 0.000 2.227 72 c CB -0.230 42.197 42.510 -0.139 0.000 2.387 72 c HN 0.424 nan 8.230 nan 0.000 0.546 73 Y N 0.646 120.887 120.300 -0.097 0.000 2.504 73 Y HA 0.486 5.037 4.550 0.001 0.000 0.344 73 Y C -0.097 175.723 175.900 -0.134 0.000 1.023 73 Y CA -0.542 57.493 58.100 -0.108 0.000 1.020 73 Y CB 1.189 39.577 38.460 -0.119 0.000 1.282 73 Y HN 0.598 nan 8.280 nan 0.000 0.454 74 Q N 1.901 121.698 119.800 -0.005 0.000 2.312 74 Q HA 0.544 4.884 4.340 0.001 0.000 0.263 74 Q C -0.816 175.150 176.000 -0.058 0.000 0.995 74 Q CA -0.918 54.862 55.803 -0.039 0.000 0.853 74 Q CB 1.557 30.264 28.738 -0.052 0.000 1.300 74 Q HN 0.822 nan 8.270 nan 0.000 0.448 75 S N 2.990 118.693 115.700 0.006 0.000 2.549 75 S HA 0.058 4.529 4.470 0.001 0.000 0.283 75 S C 0.487 175.192 174.600 0.174 0.000 1.320 75 S CA -0.422 57.795 58.200 0.029 0.000 1.058 75 S CB 0.300 63.560 63.200 0.099 0.000 0.882 75 S HN 0.637 nan 8.310 nan 0.000 0.498 76 Y N 2.358 122.744 120.300 0.142 0.000 2.181 76 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 76 Y C 1.900 177.954 175.900 0.257 0.000 1.146 76 Y CA 0.739 58.918 58.100 0.132 0.000 1.164 76 Y CB -0.986 37.524 38.460 0.084 0.000 0.982 76 Y HN 0.862 nan 8.280 nan 0.000 0.515 77 S N -0.857 115.055 115.700 0.354 0.000 2.722 77 S HA 0.491 4.961 4.470 0.001 0.000 0.292 77 S C 0.174 174.745 174.600 -0.048 0.000 1.135 77 S CA -0.531 57.784 58.200 0.192 0.000 1.003 77 S CB 1.648 64.918 63.200 0.115 0.000 1.067 77 S HN 0.254 nan 8.310 nan 0.000 0.546 78 T N -0.722 113.658 114.554 -0.290 0.000 2.828 78 T HA 0.610 4.960 4.350 0.001 0.000 0.290 78 T C -0.137 174.495 174.700 -0.113 0.000 1.019 78 T CA -0.633 61.234 62.100 -0.387 0.000 1.031 78 T CB 0.001 68.667 68.868 -0.337 0.000 1.001 78 T HN 0.674 nan 8.240 nan 0.000 0.531 79 M N 1.340 120.905 119.600 -0.057 0.000 2.550 79 M HA 0.370 4.851 4.480 0.001 0.000 0.292 79 M C -0.129 176.196 176.300 0.041 0.000 1.221 79 M CA -0.887 54.425 55.300 0.020 0.000 0.873 79 M CB 2.722 35.361 32.600 0.065 0.000 1.727 79 M HN 0.767 nan 8.290 nan 0.000 0.459 80 S N 3.334 119.075 115.700 0.068 0.000 2.481 80 S HA 0.588 5.059 4.470 0.001 0.000 0.276 80 S C -0.661 174.052 174.600 0.189 0.000 1.247 80 S CA -0.594 57.659 58.200 0.090 0.000 1.053 80 S CB -0.349 62.889 63.200 0.064 0.000 0.925 80 S HN 0.538 nan 8.310 nan 0.000 0.491 81 I N 1.846 122.513 120.570 0.163 0.000 2.934 81 I HA 0.705 4.875 4.170 0.001 0.000 0.306 81 I C -0.823 175.389 176.117 0.158 0.000 1.110 81 I CA -0.785 60.613 61.300 0.162 0.000 1.019 81 I CB 2.500 40.553 38.000 0.088 0.000 1.227 81 I HN 0.323 nan 8.210 nan 0.000 0.434 82 T N 2.076 116.721 114.554 0.151 0.000 2.840 82 T HA 0.347 4.697 4.350 0.001 0.000 0.287 82 T C -1.096 173.683 174.700 0.131 0.000 0.991 82 T CA -0.210 61.980 62.100 0.149 0.000 0.964 82 T CB 1.188 70.170 68.868 0.190 0.000 0.954 82 T HN 0.578 nan 8.240 nan 0.000 0.438 83 D N 1.524 121.980 120.400 0.092 0.000 2.198 83 D HA 0.491 5.132 4.640 0.001 0.000 0.245 83 D C -0.650 175.718 176.300 0.115 0.000 1.079 83 D CA -0.112 53.926 54.000 0.063 0.000 0.854 83 D CB 0.664 41.496 40.800 0.053 0.000 1.148 83 D HN 0.501 nan 8.370 nan 0.000 0.456 84 c N 3.242 121.899 118.600 0.097 0.000 2.345 84 c HA 0.701 5.272 4.570 0.001 0.000 0.323 84 c C 0.008 174.214 174.090 0.193 0.000 1.276 84 c CA -0.821 55.595 56.329 0.145 0.000 1.543 84 c CB 0.461 42.992 42.510 0.035 0.000 2.211 84 c HN 0.584 nan 8.230 nan 0.000 0.493 85 R N 1.907 122.581 120.500 0.289 0.000 2.574 85 R HA 0.330 4.670 4.340 0.001 0.000 0.288 85 R C -0.527 175.908 176.300 0.225 0.000 1.004 85 R CA -0.315 55.933 56.100 0.246 0.000 0.895 85 R CB 1.052 31.430 30.300 0.130 0.000 1.191 85 R HN 0.844 nan 8.270 nan 0.000 0.444 86 E N 1.827 122.082 120.200 0.091 0.000 2.442 86 E HA -0.025 4.326 4.350 0.001 0.000 0.262 86 E C -0.209 176.320 176.600 -0.118 0.000 1.004 86 E CA 0.706 56.968 56.400 -0.230 0.000 0.928 86 E CB 0.754 30.335 29.700 -0.199 0.000 0.937 86 E HN 0.649 nan 8.360 nan 0.000 0.446 87 T N -0.141 114.316 114.554 -0.161 0.000 2.881 87 T HA 0.301 4.651 4.350 0.001 0.000 0.278 87 T C 1.313 175.971 174.700 -0.070 0.000 0.982 87 T CA -0.427 61.627 62.100 -0.077 0.000 0.989 87 T CB 1.562 70.392 68.868 -0.063 0.000 1.058 87 T HN 0.464 nan 8.240 nan 0.000 0.529 88 G N 0.105 108.882 108.800 -0.039 0.000 2.448 88 G HA2 -0.108 3.852 3.960 0.001 0.000 0.219 88 G HA3 -0.108 3.852 3.960 0.001 0.000 0.219 88 G C 1.412 176.291 174.900 -0.035 0.000 1.127 88 G CA 0.451 45.533 45.100 -0.030 0.000 0.766 88 G HN 0.683 nan 8.290 nan 0.000 0.552 89 S N -0.217 115.459 115.700 -0.041 0.000 2.593 89 S HA 0.209 4.679 4.470 0.001 0.000 0.217 89 S C 1.159 175.726 174.600 -0.056 0.000 0.966 89 S CA -0.207 57.969 58.200 -0.039 0.000 0.914 89 S CB 0.153 63.334 63.200 -0.032 0.000 0.776 89 S HN 0.288 nan 8.310 nan 0.000 0.523 90 S N 2.419 118.066 115.700 -0.087 0.000 2.488 90 S HA 0.339 4.810 4.470 0.001 0.000 0.278 90 S C -0.374 174.190 174.600 -0.060 0.000 1.259 90 S CA -0.192 57.938 58.200 -0.117 0.000 1.061 90 S CB 0.194 63.261 63.200 -0.221 0.000 0.910 90 S HN 0.192 nan 8.310 nan 0.000 0.491 91 K N 4.682 125.061 120.400 -0.036 0.000 2.581 91 K HA 0.257 4.578 4.320 0.001 0.000 0.249 91 K C -1.492 175.130 176.600 0.038 0.000 0.966 91 K CA -0.720 55.575 56.287 0.013 0.000 0.811 91 K CB 0.476 32.981 32.500 0.009 0.000 1.223 91 K HN 0.629 nan 8.250 nan 0.000 0.438 92 Y N 6.108 126.394 120.300 -0.023 0.000 2.811 92 Y HA 0.049 4.599 4.550 -0.001 0.000 0.334 92 Y C -1.280 174.617 175.900 -0.006 0.000 1.247 92 Y CA -0.481 57.614 58.100 -0.009 0.000 1.526 92 Y CB 0.881 39.340 38.460 -0.002 0.000 1.284 92 Y HN 0.590 nan 8.280 nan 0.000 0.586 93 P HA -0.027 nan 4.420 nan 0.000 0.249 93 P C -0.700 176.351 177.300 -0.415 0.000 1.229 93 P CA 0.559 63.003 63.100 -1.093 0.000 0.788 93 P CB 0.329 31.488 31.700 -0.901 0.000 1.072 94 N N 0.795 119.367 118.700 -0.213 0.000 3.188 94 N HA 0.084 4.824 4.740 0.001 0.000 0.279 94 N C -0.145 175.323 175.510 -0.071 0.000 1.213 94 N CA -0.064 52.919 53.050 -0.111 0.000 1.138 94 N CB -0.422 38.017 38.487 -0.080 0.000 1.417 94 N HN 0.133 nan 8.380 nan 0.000 0.526 95 c N 1.133 119.707 118.600 -0.043 0.000 2.637 95 c HA 0.560 5.130 4.570 0.001 0.000 0.418 95 c C 1.116 175.150 174.090 -0.092 0.000 1.319 95 c CA -0.795 55.503 56.329 -0.052 0.000 1.949 95 c CB -0.778 41.805 42.510 0.121 0.000 2.639 95 c HN 0.576 nan 8.230 nan 0.000 0.594 96 A N 3.138 125.773 122.820 -0.308 0.000 2.386 96 A HA 0.859 5.179 4.320 0.001 0.000 0.311 96 A C -1.397 175.902 177.584 -0.475 0.000 1.068 96 A CA -0.384 51.528 52.037 -0.209 0.000 0.743 96 A CB 0.775 19.707 19.000 -0.113 0.000 1.258 96 A HN 0.798 nan 8.150 nan 0.000 0.429 97 Y N 0.348 120.664 120.300 0.027 0.000 2.545 97 Y HA 0.614 5.163 4.550 -0.000 0.000 0.348 97 Y C 0.116 176.043 175.900 0.046 0.000 1.002 97 Y CA -0.941 57.183 58.100 0.041 0.000 1.039 97 Y CB 2.116 40.609 38.460 0.056 0.000 1.271 97 Y HN 0.639 nan 8.280 nan 0.000 0.467 98 K N 0.940 121.463 120.400 0.204 0.000 2.211 98 K HA 0.448 4.769 4.320 0.001 0.000 0.275 98 K C -1.039 175.662 176.600 0.167 0.000 1.024 98 K CA -0.216 56.154 56.287 0.139 0.000 0.887 98 K CB 0.901 33.457 32.500 0.093 0.000 1.084 98 K HN 0.624 nan 8.250 nan 0.000 0.463 99 T N 3.926 118.567 114.554 0.145 0.000 2.767 99 T HA 0.367 4.718 4.350 0.001 0.000 0.288 99 T C -0.778 173.978 174.700 0.093 0.000 0.963 99 T CA -0.377 61.812 62.100 0.148 0.000 1.019 99 T CB 0.877 69.843 68.868 0.162 0.000 0.923 99 T HN 0.599 nan 8.240 nan 0.000 0.468 100 T N 3.755 118.360 114.554 0.085 0.000 2.906 100 T HA 0.334 4.685 4.350 0.001 0.000 0.302 100 T C -0.482 174.238 174.700 0.033 0.000 1.002 100 T CA -0.727 61.404 62.100 0.051 0.000 0.988 100 T CB 1.601 70.502 68.868 0.055 0.000 0.972 100 T HN 0.430 nan 8.240 nan 0.000 0.447 101 Q N 2.385 122.183 119.800 -0.002 0.000 2.259 101 Q HA 0.773 5.113 4.340 0.001 0.000 0.249 101 Q C -0.792 175.204 176.000 -0.006 0.000 0.914 101 Q CA -0.226 55.560 55.803 -0.027 0.000 0.904 101 Q CB 0.985 29.672 28.738 -0.084 0.000 1.213 101 Q HN 0.912 nan 8.270 nan 0.000 0.428 102 A N 3.713 126.537 122.820 0.006 0.000 2.564 102 A HA 0.609 4.930 4.320 0.001 0.000 0.291 102 A C -1.557 176.036 177.584 0.015 0.000 1.102 102 A CA -0.876 51.169 52.037 0.013 0.000 0.660 102 A CB 1.367 20.385 19.000 0.030 0.000 1.283 102 A HN 0.788 nan 8.150 nan 0.000 0.430 103 N N 0.857 119.560 118.700 0.006 0.000 2.531 103 N HA 0.468 5.209 4.740 0.001 0.000 0.268 103 N C -1.384 174.111 175.510 -0.025 0.000 1.023 103 N CA -0.235 52.809 53.050 -0.010 0.000 0.896 103 N CB 1.605 40.077 38.487 -0.025 0.000 1.233 103 N HN 0.561 nan 8.380 nan 0.000 0.512 104 K N 0.532 120.919 120.400 -0.021 0.000 2.495 104 K HA 0.419 4.739 4.320 0.001 0.000 0.268 104 K C -0.846 175.714 176.600 -0.066 0.000 1.008 104 K CA -0.798 55.474 56.287 -0.025 0.000 0.882 104 K CB 1.974 34.515 32.500 0.068 0.000 1.443 104 K HN 0.346 nan 8.250 nan 0.000 0.447 105 H N 1.057 120.161 119.070 0.056 0.000 2.551 105 H HA 0.295 4.851 4.556 0.001 0.000 0.358 105 H C -0.020 175.326 175.328 0.031 0.000 1.151 105 H CA -0.055 56.019 56.048 0.044 0.000 1.374 105 H CB 0.831 30.612 29.762 0.033 0.000 1.473 105 H HN 0.487 nan 8.280 nan 0.000 0.574 106 I N -0.387 120.254 120.570 0.119 0.000 2.797 106 I HA 0.545 4.715 4.170 0.001 0.000 0.307 106 I C -0.656 175.381 176.117 -0.135 0.000 1.033 106 I CA -1.008 60.280 61.300 -0.021 0.000 1.071 106 I CB 1.934 39.966 38.000 0.053 0.000 1.255 106 I HN 0.307 nan 8.210 nan 0.000 0.445 107 I N 5.180 125.536 120.570 -0.355 0.000 2.447 107 I HA 0.531 4.702 4.170 0.001 0.000 0.287 107 I C -0.481 175.387 176.117 -0.415 0.000 1.023 107 I CA -0.924 60.206 61.300 -0.283 0.000 1.083 107 I CB 1.981 39.849 38.000 -0.219 0.000 1.245 107 I HN 0.567 nan 8.210 nan 0.000 0.434 108 V N 2.487 122.269 119.914 -0.220 0.000 3.001 108 V HA 0.952 5.073 4.120 0.001 0.000 0.314 108 V C -0.187 175.878 176.094 -0.047 0.000 1.099 108 V CA -0.771 61.425 62.300 -0.173 0.000 0.989 108 V CB 1.773 33.502 31.823 -0.156 0.000 1.040 108 V HN 0.746 nan 8.190 nan 0.000 0.434 109 A N 1.244 124.067 122.820 0.005 0.000 2.305 109 A HA 0.813 5.134 4.320 0.001 0.000 0.322 109 A C -0.207 177.324 177.584 -0.089 0.000 1.187 109 A CA -0.363 51.694 52.037 0.032 0.000 0.825 109 A CB 0.689 19.751 19.000 0.102 0.000 1.164 109 A HN 1.170 nan 8.150 nan 0.000 0.498 110 c N 1.282 119.795 118.600 -0.145 0.000 2.614 110 c HA 0.913 5.484 4.570 0.001 0.000 0.320 110 c C -0.206 173.600 174.090 -0.473 0.000 1.200 110 c CA -0.452 55.569 56.329 -0.514 0.000 1.700 110 c CB 1.071 42.938 42.510 -1.072 0.000 2.275 110 c HN 1.020 nan 8.230 nan 0.000 0.492 111 E N 0.640 120.583 120.200 -0.429 0.000 2.422 111 E HA 0.618 4.969 4.350 0.001 0.000 0.280 111 E C -0.315 176.327 176.600 0.069 0.000 1.091 111 E CA -0.371 56.024 56.400 -0.008 0.000 0.849 111 E CB 1.027 30.752 29.700 0.042 0.000 1.353 111 E HN 1.595 nan 8.360 nan 0.000 0.449 112 G N 0.925 109.834 108.800 0.181 0.000 2.698 112 G HA2 -0.129 3.832 3.960 0.001 0.000 0.225 112 G HA3 -0.129 3.832 3.960 0.001 0.000 0.225 112 G C -1.108 173.883 174.900 0.151 0.000 1.345 112 G CA -0.218 44.954 45.100 0.120 0.000 0.871 112 G HN 0.686 nan 8.290 nan 0.000 0.540 113 N N 1.156 119.904 118.700 0.080 0.000 2.533 113 N HA 0.440 5.181 4.740 0.001 0.000 0.289 113 N C -2.051 173.481 175.510 0.037 0.000 1.103 113 N CA -0.751 52.335 53.050 0.061 0.000 0.877 113 N CB 1.584 40.091 38.487 0.033 0.000 1.419 113 N HN 0.724 nan 8.380 nan 0.000 0.517 114 P HA 0.025 nan 4.420 nan 0.000 0.267 114 P C -0.683 176.668 177.300 0.086 0.000 1.200 114 P CA -0.013 63.115 63.100 0.047 0.000 0.772 114 P CB 0.584 32.296 31.700 0.020 0.000 0.855 115 Y N 3.200 123.459 120.300 -0.068 0.000 2.640 115 Y HA 0.277 4.827 4.550 0.001 0.000 0.355 115 Y C 0.334 176.158 175.900 -0.128 0.000 1.088 115 Y CA -0.430 57.615 58.100 -0.092 0.000 1.443 115 Y CB -0.419 37.975 38.460 -0.109 0.000 1.224 115 Y HN 0.223 nan 8.280 nan 0.000 0.516 116 V N 4.070 123.829 119.914 -0.258 0.000 3.113 116 V HA 0.768 4.888 4.120 0.001 0.000 0.316 116 V C -2.886 172.944 176.094 -0.439 0.000 1.125 116 V CA -3.406 58.708 62.300 -0.310 0.000 1.026 116 V CB 1.957 33.671 31.823 -0.182 0.000 1.080 116 V HN 0.424 nan 8.190 nan 0.000 0.444 117 P HA 0.329 nan 4.420 nan 0.000 0.271 117 P C 0.365 177.276 177.300 -0.648 0.000 1.216 117 P CA 0.231 62.879 63.100 -0.754 0.000 0.771 117 P CB 1.075 31.962 31.700 -1.356 0.000 0.864 118 V N -0.874 118.854 119.914 -0.311 0.000 3.451 118 V HA 0.333 4.454 4.120 0.001 0.000 0.288 118 V C 0.134 176.422 176.094 0.324 0.000 1.502 118 V CA 0.405 62.716 62.300 0.018 0.000 1.026 118 V CB -0.502 31.331 31.823 0.016 0.000 0.840 118 V HN 0.605 nan 8.190 nan 0.000 0.437 119 H N -0.304 118.887 119.070 0.202 0.000 3.029 119 H HA 0.418 4.974 4.556 0.001 0.000 0.358 119 H C -2.330 173.169 175.328 0.284 0.000 1.129 119 H CA -0.543 55.680 56.048 0.291 0.000 1.230 119 H CB 2.486 32.322 29.762 0.124 0.000 1.827 119 H HN 0.206 nan 8.280 nan 0.000 0.530 120 F N 4.571 124.216 119.950 -0.508 0.000 2.404 120 F HA 0.144 4.672 4.527 0.002 0.000 0.358 120 F C 0.685 176.041 175.800 -0.739 0.000 1.120 120 F CA -0.127 57.548 58.000 -0.541 0.000 1.144 120 F CB 0.899 39.300 39.000 -0.999 0.000 1.133 120 F HN 0.688 nan 8.300 nan 0.000 0.495 121 D N 3.600 123.588 120.400 -0.688 0.000 2.259 121 D HA 0.385 5.026 4.640 0.001 0.000 0.216 121 D C -0.244 175.916 176.300 -0.234 0.000 0.961 121 D CA 1.169 54.995 54.000 -0.290 0.000 0.878 121 D CB 0.455 41.199 40.800 -0.094 0.000 1.009 121 D HN 0.624 nan 8.370 nan 0.000 0.490 122 A N -1.174 121.354 122.820 -0.486 0.000 2.522 122 A HA 0.554 4.875 4.320 0.001 0.000 0.291 122 A C -1.483 175.982 177.584 -0.199 0.000 1.039 122 A CA -0.327 51.615 52.037 -0.159 0.000 0.643 122 A CB 0.647 19.609 19.000 -0.064 0.000 1.310 122 A HN 0.175 nan 8.150 nan 0.000 0.436 123 S N -0.431 115.312 115.700 0.072 0.000 2.521 123 S HA 0.873 5.343 4.470 0.001 0.000 0.295 123 S C -0.192 174.464 174.600 0.093 0.000 1.098 123 S CA -0.007 58.267 58.200 0.122 0.000 0.999 123 S CB 1.034 64.390 63.200 0.260 0.000 1.034 123 S HN 2.274 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.978 119.914 0.106 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.363 62.300 0.105 0.000 1.235 124 V CB 0.000 31.859 31.823 0.060 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556