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 2w5i_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.618 176.600 0.031 0.000 1.382 2 E CA 0.000 56.415 56.400 0.024 0.000 0.976 2 E CB 0.000 29.714 29.700 0.023 0.000 0.812 3 T N 0.685 115.260 114.554 0.035 0.000 2.919 3 T HA 0.405 4.753 4.350 -0.004 0.000 0.302 3 T C 1.431 176.164 174.700 0.055 0.000 1.031 3 T CA 0.129 62.253 62.100 0.039 0.000 1.127 3 T CB 1.594 70.484 68.868 0.037 0.000 0.952 3 T HN 0.530 nan 8.240 nan 0.000 0.540 4 A N 2.783 125.636 122.820 0.055 0.000 1.958 4 A HA -0.028 4.290 4.320 -0.004 0.000 0.221 4 A C 2.606 180.259 177.584 0.115 0.000 1.178 4 A CA 2.216 54.300 52.037 0.079 0.000 0.642 4 A CB -1.474 17.562 19.000 0.060 0.000 0.816 4 A HN 1.293 nan 8.150 nan 0.000 0.453 5 A N -0.475 122.395 122.820 0.084 0.000 1.873 5 A HA 0.224 4.542 4.320 -0.004 0.000 0.215 5 A C 2.531 180.209 177.584 0.157 0.000 1.186 5 A CA 1.997 54.093 52.037 0.100 0.000 0.616 5 A CB -1.041 17.985 19.000 0.044 0.000 0.823 5 A HN 1.121 nan 8.150 nan 0.000 0.442 6 A N -0.293 122.590 122.820 0.106 0.000 1.902 6 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 6 A C 2.133 179.772 177.584 0.092 0.000 1.181 6 A CA 1.948 54.040 52.037 0.091 0.000 0.623 6 A CB -0.460 18.574 19.000 0.058 0.000 0.818 6 A HN 0.532 nan 8.150 nan 0.000 0.443 7 K N -1.456 119.000 120.400 0.094 0.000 2.103 7 K HA -0.174 4.143 4.320 -0.004 0.000 0.207 7 K C 1.762 178.417 176.600 0.091 0.000 1.048 7 K CA 1.700 58.030 56.287 0.072 0.000 0.930 7 K CB -0.313 32.232 32.500 0.076 0.000 0.716 7 K HN 0.462 nan 8.250 nan 0.000 0.444 8 F N 1.988 121.972 119.950 0.057 0.000 2.186 8 F HA -0.115 4.410 4.527 -0.003 0.000 0.299 8 F C 1.699 177.557 175.800 0.098 0.000 1.090 8 F CA 1.484 59.558 58.000 0.123 0.000 1.307 8 F CB 0.120 39.196 39.000 0.128 0.000 1.019 8 F HN 0.106 nan 8.300 nan 0.000 0.489 9 E N -0.018 120.279 120.200 0.162 0.000 2.072 9 E HA -0.217 4.130 4.350 -0.004 0.000 0.191 9 E C 2.261 178.833 176.600 -0.047 0.000 0.985 9 E CA 0.992 57.438 56.400 0.076 0.000 0.801 9 E CB -0.265 29.516 29.700 0.136 0.000 0.750 9 E HN 0.389 nan 8.360 nan 0.000 0.452 10 R N 1.038 121.508 120.500 -0.050 0.000 2.092 10 R HA -0.138 4.200 4.340 -0.004 0.000 0.231 10 R C 2.007 178.219 176.300 -0.147 0.000 1.119 10 R CA 1.400 57.462 56.100 -0.062 0.000 0.970 10 R CB 0.131 30.406 30.300 -0.042 0.000 0.864 10 R HN 0.197 nan 8.270 nan 0.000 0.440 11 Q N -1.543 118.033 119.800 -0.373 0.000 2.354 11 Q HA -0.040 4.298 4.340 -0.004 0.000 0.203 11 Q C 0.832 176.105 176.000 -1.211 0.000 0.933 11 Q CA 0.672 56.016 55.803 -0.764 0.000 0.901 11 Q CB 0.535 28.701 28.738 -0.954 0.000 1.007 11 Q HN 0.555 nan 8.270 nan 0.000 0.495 12 H N -1.774 116.949 119.070 -0.579 0.000 3.457 12 H HA 0.269 4.823 4.556 -0.004 0.000 0.255 12 H C 0.149 175.304 175.328 -0.288 0.000 1.082 12 H CA 0.054 55.679 56.048 -0.704 0.000 1.189 12 H CB 0.978 30.065 29.762 -1.124 0.000 1.511 12 H HN 0.079 nan 8.280 nan 0.000 0.527 13 M N 1.270 120.851 119.600 -0.032 0.000 2.336 13 M HA 0.246 4.724 4.480 -0.004 0.000 0.342 13 M C -0.723 175.648 176.300 0.119 0.000 1.128 13 M CA -0.370 54.969 55.300 0.065 0.000 1.016 13 M CB 1.695 34.339 32.600 0.073 0.000 1.665 13 M HN -0.005 nan 8.290 nan 0.000 0.445 14 D N 0.676 121.125 120.400 0.082 0.000 2.381 14 D HA 0.346 4.983 4.640 -0.004 0.000 0.245 14 D C 0.209 176.585 176.300 0.127 0.000 1.297 14 D CA -0.046 54.000 54.000 0.077 0.000 0.931 14 D CB 0.956 41.792 40.800 0.060 0.000 1.334 14 D HN 0.446 nan 8.370 nan 0.000 0.535 15 S N 0.190 115.949 115.700 0.099 0.000 2.387 15 S HA -0.127 4.340 4.470 -0.004 0.000 0.226 15 S C 2.016 176.671 174.600 0.092 0.000 1.026 15 S CA 0.549 58.808 58.200 0.098 0.000 0.972 15 S CB -0.075 63.169 63.200 0.073 0.000 0.814 15 S HN 0.438 nan 8.310 nan 0.000 0.477 16 S N 1.241 116.985 115.700 0.073 0.000 2.434 16 S HA -0.174 4.294 4.470 -0.004 0.000 0.250 16 S C 1.101 175.737 174.600 0.059 0.000 1.102 16 S CA 1.880 60.112 58.200 0.055 0.000 1.104 16 S CB -0.555 62.667 63.200 0.036 0.000 0.957 16 S HN 0.885 nan 8.310 nan 0.000 0.456 17 T N -3.722 110.890 114.554 0.098 0.000 2.909 17 T HA 0.747 5.095 4.350 -0.004 0.000 0.299 17 T C 0.563 175.250 174.700 -0.022 0.000 1.073 17 T CA -0.119 62.001 62.100 0.033 0.000 0.999 17 T CB 1.898 70.775 68.868 0.014 0.000 1.098 17 T HN -0.029 nan 8.240 nan 0.000 0.477 18 S N 0.521 116.161 115.700 -0.100 0.000 2.481 18 S HA 0.611 5.079 4.470 -0.004 0.000 0.231 18 S C 0.973 175.349 174.600 -0.373 0.000 0.996 18 S CA 0.732 58.858 58.200 -0.125 0.000 0.942 18 S CB -0.380 62.773 63.200 -0.077 0.000 0.768 18 S HN 1.652 nan 8.310 nan 0.000 0.520 19 A N -1.277 121.149 122.820 -0.657 0.000 2.456 19 A HA 0.715 5.033 4.320 -0.004 0.000 0.294 19 A C -0.824 176.302 177.584 -0.763 0.000 1.057 19 A CA -0.195 51.223 52.037 -1.031 0.000 0.623 19 A CB -0.374 18.347 19.000 -0.466 0.000 1.338 19 A HN 1.413 nan 8.150 nan 0.000 0.464 20 A N -0.175 122.223 122.820 -0.703 0.000 2.409 20 A HA 0.679 4.997 4.320 -0.004 0.000 0.262 20 A C 1.102 178.558 177.584 -0.214 0.000 1.113 20 A CA 0.848 52.592 52.037 -0.489 0.000 0.790 20 A CB 0.041 18.703 19.000 -0.564 0.000 1.046 20 A HN 2.330 nan 8.150 nan 0.000 0.496 21 S N 1.322 116.968 115.700 -0.090 0.000 2.427 21 S HA 0.271 4.739 4.470 -0.004 0.000 0.224 21 S C 1.426 176.015 174.600 -0.018 0.000 1.047 21 S CA 1.015 59.184 58.200 -0.052 0.000 0.953 21 S CB -0.326 62.855 63.200 -0.032 0.000 0.824 21 S HN 1.439 nan 8.310 nan 0.000 0.502 22 S N -0.449 115.262 115.700 0.019 0.000 2.730 22 S HA 0.678 5.146 4.470 -0.004 0.000 0.284 22 S C 0.959 175.588 174.600 0.048 0.000 1.153 22 S CA 0.345 58.564 58.200 0.033 0.000 0.995 22 S CB 1.115 64.341 63.200 0.043 0.000 1.058 22 S HN 0.616 nan 8.310 nan 0.000 0.552 23 S N -0.531 115.197 115.700 0.047 0.000 2.593 23 S HA 0.268 4.736 4.470 -0.004 0.000 0.217 23 S C 1.126 175.779 174.600 0.087 0.000 0.966 23 S CA 0.356 58.592 58.200 0.060 0.000 0.914 23 S CB -1.322 61.904 63.200 0.044 0.000 0.776 23 S HN 1.205 nan 8.310 nan 0.000 0.523 24 N N -0.222 118.533 118.700 0.092 0.000 2.433 24 N HA 0.351 5.088 4.740 -0.004 0.000 0.270 24 N C 0.772 176.342 175.510 0.100 0.000 1.354 24 N CA -0.166 52.940 53.050 0.093 0.000 0.889 24 N CB -0.790 37.731 38.487 0.056 0.000 1.285 24 N HN 0.519 nan 8.380 nan 0.000 0.503 25 Y N -0.026 120.270 120.300 -0.007 0.000 2.114 25 Y HA -0.227 4.321 4.550 -0.004 0.000 0.284 25 Y C 2.453 178.315 175.900 -0.063 0.000 1.143 25 Y CA 2.443 60.516 58.100 -0.045 0.000 1.135 25 Y CB -0.464 37.972 38.460 -0.041 0.000 0.980 25 Y HN 0.418 nan 8.280 nan 0.000 0.499 26 c N 1.214 119.910 118.600 0.161 0.000 2.398 26 c HA -0.239 4.329 4.570 -0.004 0.000 0.276 26 c C 2.580 176.656 174.090 -0.024 0.000 1.222 26 c CA 1.466 57.826 56.329 0.052 0.000 1.746 26 c CB -1.418 41.193 42.510 0.168 0.000 2.039 26 c HN 0.662 nan 8.230 nan 0.000 0.470 27 N N 0.528 119.289 118.700 0.102 0.000 2.036 27 N HA -0.173 4.565 4.740 -0.004 0.000 0.195 27 N C 1.815 177.327 175.510 0.003 0.000 1.037 27 N CA 1.515 54.643 53.050 0.130 0.000 0.855 27 N CB -0.581 37.970 38.487 0.107 0.000 1.033 27 N HN 0.676 nan 8.380 nan 0.000 0.423 28 Q N -0.480 119.266 119.800 -0.089 0.000 2.079 28 Q HA 0.005 4.342 4.340 -0.004 0.000 0.200 28 Q C 1.970 177.829 176.000 -0.234 0.000 0.974 28 Q CA 0.910 56.624 55.803 -0.148 0.000 0.840 28 Q CB 0.004 28.637 28.738 -0.173 0.000 0.898 28 Q HN 0.316 nan 8.270 nan 0.000 0.430 29 M N -0.295 119.057 119.600 -0.414 0.000 2.123 29 M HA -0.071 4.407 4.480 -0.004 0.000 0.263 29 M C 2.108 178.264 176.300 -0.241 0.000 1.069 29 M CA 1.240 56.210 55.300 -0.551 0.000 1.133 29 M CB -0.674 31.188 32.600 -1.230 0.000 1.356 29 M HN 0.269 nan 8.290 nan 0.000 0.415 30 M N 0.580 120.093 119.600 -0.145 0.000 2.108 30 M HA -0.184 4.294 4.480 -0.004 0.000 0.261 30 M C 2.520 178.814 176.300 -0.010 0.000 1.066 30 M CA 2.296 57.556 55.300 -0.066 0.000 1.107 30 M CB -1.738 30.699 32.600 -0.272 0.000 1.356 30 M HN 0.365 nan 8.290 nan 0.000 0.406 31 K N 0.679 121.078 120.400 -0.003 0.000 2.025 31 K HA -0.080 4.237 4.320 -0.004 0.000 0.207 31 K C 1.984 178.572 176.600 -0.019 0.000 1.049 31 K CA 1.994 58.288 56.287 0.012 0.000 0.933 31 K CB -1.616 30.890 32.500 0.010 0.000 0.714 31 K HN 0.640 nan 8.250 nan 0.000 0.438 32 S N -0.039 115.625 115.700 -0.061 0.000 2.515 32 S HA -0.025 4.442 4.470 -0.004 0.000 0.231 32 S C 1.554 176.122 174.600 -0.054 0.000 0.987 32 S CA 0.455 58.614 58.200 -0.068 0.000 0.936 32 S CB 0.062 63.198 63.200 -0.107 0.000 0.766 32 S HN 0.458 nan 8.310 nan 0.000 0.528 33 R N 1.029 121.506 120.500 -0.038 0.000 2.468 33 R HA 0.292 4.630 4.340 -0.004 0.000 0.280 33 R C -0.354 175.937 176.300 -0.015 0.000 0.963 33 R CA 0.062 56.153 56.100 -0.016 0.000 1.083 33 R CB -0.784 29.535 30.300 0.033 0.000 1.200 33 R HN 0.417 nan 8.270 nan 0.000 0.541 34 N N -0.161 118.535 118.700 -0.007 0.000 2.782 34 N HA -0.159 4.579 4.740 -0.004 0.000 0.251 34 N C 0.507 176.020 175.510 0.005 0.000 1.101 34 N CA 0.617 53.670 53.050 0.004 0.000 0.764 34 N CB -1.713 36.774 38.487 -0.001 0.000 1.122 34 N HN 0.237 nan 8.380 nan 0.000 0.561 35 L N -0.677 120.545 121.223 -0.001 0.000 2.418 35 L HA 0.058 4.396 4.340 -0.004 0.000 0.218 35 L C 1.537 178.435 176.870 0.047 0.000 1.125 35 L CA 1.590 56.422 54.840 -0.015 0.000 0.835 35 L CB -0.219 41.797 42.059 -0.071 0.000 0.953 35 L HN 0.446 nan 8.230 nan 0.000 0.454 36 T N -4.630 109.980 114.554 0.094 0.000 3.258 36 T HA 0.282 4.629 4.350 -0.004 0.000 0.259 36 T C 1.097 175.921 174.700 0.206 0.000 0.963 36 T CA 0.321 62.525 62.100 0.174 0.000 0.919 36 T CB 0.523 69.522 68.868 0.217 0.000 1.110 36 T HN 0.194 nan 8.240 nan 0.000 0.550 37 K N 0.869 121.353 120.400 0.139 0.000 2.108 37 K HA 0.308 4.626 4.320 -0.004 0.000 0.204 37 K C 1.997 178.697 176.600 0.167 0.000 1.036 37 K CA 1.093 57.469 56.287 0.149 0.000 0.965 37 K CB -1.312 31.232 32.500 0.074 0.000 0.804 37 K HN 0.580 nan 8.250 nan 0.000 0.454 38 D N 0.047 120.465 120.400 0.029 0.000 2.354 38 D HA 0.259 4.897 4.640 -0.004 0.000 0.209 38 D C 1.016 177.101 176.300 -0.358 0.000 1.015 38 D CA 1.220 55.168 54.000 -0.087 0.000 0.867 38 D CB 0.027 40.789 40.800 -0.064 0.000 0.933 38 D HN 0.681 nan 8.370 nan 0.000 0.520 39 R N -2.645 117.655 120.500 -0.333 0.000 2.832 39 R HA 0.441 4.779 4.340 -0.004 0.000 0.283 39 R C -1.929 174.331 176.300 -0.067 0.000 0.998 39 R CA -0.244 55.582 56.100 -0.458 0.000 0.843 39 R CB -0.138 29.995 30.300 -0.278 0.000 1.332 39 R HN 0.457 nan 8.270 nan 0.000 0.490 40 c N 2.013 120.622 118.600 0.015 0.000 2.225 40 c HA 0.572 5.140 4.570 -0.004 0.000 0.328 40 c C 0.506 174.672 174.090 0.125 0.000 1.187 40 c CA -0.422 55.993 56.329 0.143 0.000 1.665 40 c CB -0.328 42.249 42.510 0.111 0.000 2.253 40 c HN 0.870 nan 8.230 nan 0.000 0.497 41 K N 4.829 125.323 120.400 0.156 0.000 2.472 41 K HA 0.047 4.365 4.320 -0.004 0.000 0.280 41 K C -1.506 175.205 176.600 0.186 0.000 1.028 41 K CA -0.548 55.804 56.287 0.108 0.000 1.045 41 K CB 0.764 33.287 32.500 0.039 0.000 0.902 41 K HN 0.335 nan 8.250 nan 0.000 0.478 42 P HA -0.164 nan 4.420 nan 0.000 0.214 42 P C -0.199 177.206 177.300 0.175 0.000 1.162 42 P CA 0.795 63.975 63.100 0.133 0.000 0.879 42 P CB 0.042 31.783 31.700 0.069 0.000 0.786 43 V N -3.950 116.018 119.914 0.090 0.000 2.876 43 V HA 0.798 4.916 4.120 -0.004 0.000 0.312 43 V C -1.271 174.788 176.094 -0.058 0.000 1.085 43 V CA -1.151 61.175 62.300 0.043 0.000 0.945 43 V CB 2.034 33.877 31.823 0.034 0.000 1.017 43 V HN -0.020 nan 8.190 nan 0.000 0.428 44 N N 0.886 119.500 118.700 -0.143 0.000 2.493 44 N HA 0.530 5.267 4.740 -0.004 0.000 0.279 44 N C -1.091 174.192 175.510 -0.379 0.000 1.082 44 N CA -0.154 52.716 53.050 -0.300 0.000 0.963 44 N CB 2.473 40.692 38.487 -0.447 0.000 1.627 44 N HN 0.939 nan 8.380 nan 0.000 0.499 45 T N 3.029 117.296 114.554 -0.478 0.000 2.837 45 T HA 0.495 4.842 4.350 -0.004 0.000 0.285 45 T C -0.767 173.578 174.700 -0.592 0.000 0.984 45 T CA 0.097 61.890 62.100 -0.512 0.000 1.049 45 T CB 0.121 68.498 68.868 -0.819 0.000 0.947 45 T HN 0.244 nan 8.240 nan 0.000 0.472 46 F N 1.483 121.287 119.950 -0.245 0.000 2.492 46 F HA 0.605 5.130 4.527 -0.004 0.000 0.327 46 F C -0.049 175.539 175.800 -0.354 0.000 1.079 46 F CA -0.988 56.858 58.000 -0.256 0.000 0.967 46 F CB 1.597 40.510 39.000 -0.146 0.000 1.169 46 F HN 0.159 nan 8.300 nan 0.000 0.472 47 V N 2.633 122.487 119.914 -0.099 0.000 2.409 47 V HA 0.271 4.388 4.120 -0.004 0.000 0.291 47 V C -0.487 175.513 176.094 -0.158 0.000 1.020 47 V CA -0.870 61.375 62.300 -0.092 0.000 0.848 47 V CB 1.196 33.081 31.823 0.104 0.000 0.990 47 V HN 0.631 nan 8.190 nan 0.000 0.430 48 H N 4.666 123.787 119.070 0.085 0.000 2.638 48 H HA 0.570 5.124 4.556 -0.004 0.000 0.242 48 H C -0.422 174.939 175.328 0.055 0.000 1.610 48 H CA -0.209 55.872 56.048 0.055 0.000 1.275 48 H CB 0.500 30.264 29.762 0.003 0.000 1.583 48 H HN 0.653 nan 8.280 nan 0.000 0.556 49 E N 0.823 121.108 120.200 0.142 0.000 2.407 49 E HA 0.146 4.494 4.350 -0.004 0.000 0.279 49 E C -0.346 176.314 176.600 0.100 0.000 1.012 49 E CA -0.722 55.746 56.400 0.113 0.000 0.800 49 E CB 1.787 31.550 29.700 0.106 0.000 1.276 49 E HN 0.424 nan 8.360 nan 0.000 0.452 50 S N 0.395 116.145 115.700 0.083 0.000 2.558 50 S HA -0.041 4.426 4.470 -0.004 0.000 0.287 50 S C 1.248 175.899 174.600 0.085 0.000 1.321 50 S CA -0.385 57.859 58.200 0.075 0.000 1.048 50 S CB 0.545 63.781 63.200 0.060 0.000 0.844 50 S HN 0.593 nan 8.310 nan 0.000 0.512 51 L N 1.830 123.104 121.223 0.084 0.000 2.191 51 L HA 0.050 4.388 4.340 -0.004 0.000 0.212 51 L C 2.320 179.234 176.870 0.075 0.000 1.103 51 L CA 2.043 56.940 54.840 0.096 0.000 0.769 51 L CB -1.197 40.916 42.059 0.089 0.000 0.908 51 L HN 0.904 nan 8.230 nan 0.000 0.438 52 A N -0.981 121.874 122.820 0.059 0.000 1.929 52 A HA -0.128 4.189 4.320 -0.004 0.000 0.216 52 A C 1.914 179.525 177.584 0.044 0.000 1.176 52 A CA 1.486 53.550 52.037 0.044 0.000 0.628 52 A CB -0.581 18.442 19.000 0.038 0.000 0.816 52 A HN 0.473 nan 8.150 nan 0.000 0.444 53 D N -0.293 120.140 120.400 0.056 0.000 2.144 53 D HA -0.074 4.564 4.640 -0.004 0.000 0.200 53 D C 2.019 178.353 176.300 0.056 0.000 0.978 53 D CA 1.282 55.316 54.000 0.057 0.000 0.833 53 D CB -0.249 40.591 40.800 0.066 0.000 0.961 53 D HN 0.212 nan 8.370 nan 0.000 0.470 54 V N 0.695 120.653 119.914 0.073 0.000 2.379 54 V HA -0.210 3.908 4.120 -0.004 0.000 0.245 54 V C 2.386 178.487 176.094 0.011 0.000 1.044 54 V CA 1.416 63.762 62.300 0.077 0.000 1.036 54 V CB -0.508 31.416 31.823 0.168 0.000 0.664 54 V HN 0.184 nan 8.190 nan 0.000 0.453 55 Q N 0.069 119.874 119.800 0.007 0.000 2.124 55 Q HA -0.164 4.174 4.340 -0.004 0.000 0.202 55 Q C 2.375 178.342 176.000 -0.054 0.000 0.977 55 Q CA 1.667 57.444 55.803 -0.045 0.000 0.850 55 Q CB -0.428 28.299 28.738 -0.018 0.000 0.901 55 Q HN 0.664 nan 8.270 nan 0.000 0.429 56 A N 0.391 123.201 122.820 -0.018 0.000 2.131 56 A HA -0.120 4.198 4.320 -0.004 0.000 0.220 56 A C 2.169 179.731 177.584 -0.036 0.000 1.158 56 A CA 0.973 53.003 52.037 -0.012 0.000 0.665 56 A CB -0.451 18.562 19.000 0.023 0.000 0.795 56 A HN 0.220 nan 8.150 nan 0.000 0.460 57 V N -1.068 118.812 119.914 -0.057 0.000 2.759 57 V HA -0.262 3.855 4.120 -0.004 0.000 0.256 57 V C 2.088 178.085 176.094 -0.162 0.000 1.080 57 V CA 1.596 63.847 62.300 -0.081 0.000 1.101 57 V CB -1.086 30.696 31.823 -0.068 0.000 0.698 57 V HN 0.714 nan 8.190 nan 0.000 0.477 58 c N 0.873 119.321 118.600 -0.253 0.000 2.511 58 c HA 0.041 4.609 4.570 -0.004 0.000 0.277 58 c C 1.935 175.694 174.090 -0.551 0.000 1.451 58 c CA 0.875 56.889 56.329 -0.525 0.000 1.735 58 c CB -1.830 40.459 42.510 -0.370 0.000 1.704 58 c HN 0.717 nan 8.230 nan 0.000 0.571 59 S N -1.836 113.713 115.700 -0.253 0.000 2.977 59 S HA 0.249 4.717 4.470 -0.004 0.000 0.250 59 S C -0.112 174.508 174.600 0.033 0.000 1.005 59 S CA -0.513 57.615 58.200 -0.118 0.000 1.081 59 S CB -0.075 63.094 63.200 -0.052 0.000 1.018 59 S HN 0.651 nan 8.310 nan 0.000 0.539 60 Q N 1.538 121.346 119.800 0.013 0.000 2.963 60 Q HA 0.392 4.730 4.340 -0.004 0.000 0.196 60 Q C -0.296 175.687 176.000 -0.028 0.000 1.137 60 Q CA -0.888 54.895 55.803 -0.032 0.000 0.567 60 Q CB 0.324 28.875 28.738 -0.312 0.000 4.889 60 Q HN 0.346 nan 8.270 nan 0.000 0.337 61 K N 2.435 122.597 120.400 -0.398 0.000 2.336 61 K HA -0.000 4.317 4.320 -0.004 0.000 0.290 61 K C -0.418 176.151 176.600 -0.052 0.000 1.067 61 K CA 0.083 56.281 56.287 -0.148 0.000 0.962 61 K CB -0.062 32.286 32.500 -0.253 0.000 1.008 61 K HN 0.390 nan 8.250 nan 0.000 0.467 62 N N 3.875 122.576 118.700 0.002 0.000 2.468 62 N HA 0.047 4.785 4.740 -0.004 0.000 0.265 62 N C -0.582 174.804 175.510 -0.207 0.000 1.199 62 N CA -0.252 52.662 53.050 -0.227 0.000 0.928 62 N CB 0.647 39.050 38.487 -0.140 0.000 1.059 62 N HN 0.359 nan 8.380 nan 0.000 0.467 63 V N 0.258 120.004 119.914 -0.280 0.000 3.160 63 V HA 0.797 4.915 4.120 -0.004 0.000 0.310 63 V C -0.308 175.674 176.094 -0.187 0.000 1.181 63 V CA -1.246 60.945 62.300 -0.182 0.000 1.047 63 V CB 1.009 32.741 31.823 -0.151 0.000 1.068 63 V HN 0.673 nan 8.190 nan 0.000 0.441 64 A N 0.470 123.216 122.820 -0.123 0.000 2.409 64 A HA 0.581 4.898 4.320 -0.004 0.000 0.262 64 A C 0.381 177.912 177.584 -0.089 0.000 1.113 64 A CA -0.171 51.807 52.037 -0.099 0.000 0.790 64 A CB -0.261 18.698 19.000 -0.067 0.000 1.046 64 A HN 1.123 nan 8.150 nan 0.000 0.496 65 c N 1.882 120.433 118.600 -0.081 0.000 2.656 65 c HA 0.149 4.716 4.570 -0.004 0.000 0.391 65 c C 2.004 176.077 174.090 -0.027 0.000 1.300 65 c CA -0.329 55.971 56.329 -0.048 0.000 2.302 65 c CB 0.165 42.650 42.510 -0.042 0.000 2.655 65 c HN 1.033 nan 8.230 nan 0.000 0.656 66 K N 1.599 122.000 120.400 0.001 0.000 2.209 66 K HA -0.125 4.193 4.320 -0.004 0.000 0.204 66 K C 1.486 178.082 176.600 -0.007 0.000 1.048 66 K CA 1.434 57.725 56.287 0.006 0.000 0.940 66 K CB -0.084 32.437 32.500 0.035 0.000 0.729 66 K HN 0.733 nan 8.250 nan 0.000 0.451 67 N N -0.527 118.160 118.700 -0.022 0.000 2.336 67 N HA 0.006 4.743 4.740 -0.004 0.000 0.189 67 N C 0.943 176.432 175.510 -0.035 0.000 1.113 67 N CA 0.966 53.995 53.050 -0.035 0.000 0.858 67 N CB 0.856 39.305 38.487 -0.064 0.000 0.970 67 N HN 0.222 nan 8.380 nan 0.000 0.471 68 G N -0.497 108.283 108.800 -0.033 0.000 2.232 68 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.226 68 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.226 68 G C -0.128 174.750 174.900 -0.037 0.000 0.996 68 G CA -0.024 45.057 45.100 -0.032 0.000 0.626 68 G HN 0.469 nan 8.290 nan 0.000 0.509 69 Q N 0.270 120.045 119.800 -0.042 0.000 2.382 69 Q HA 0.497 4.835 4.340 -0.004 0.000 0.229 69 Q C 1.376 177.343 176.000 -0.054 0.000 1.006 69 Q CA 0.653 56.432 55.803 -0.039 0.000 0.916 69 Q CB 0.657 29.373 28.738 -0.037 0.000 1.235 69 Q HN 0.438 nan 8.270 nan 0.000 0.512 70 T N -2.280 112.243 114.554 -0.052 0.000 3.214 70 T HA 0.066 4.414 4.350 -0.004 0.000 0.264 70 T C 0.317 174.943 174.700 -0.123 0.000 1.012 70 T CA -0.462 61.585 62.100 -0.090 0.000 0.901 70 T CB -0.202 68.627 68.868 -0.066 0.000 1.070 70 T HN 0.584 nan 8.240 nan 0.000 0.561 71 N N 0.518 119.177 118.700 -0.069 0.000 2.378 71 N HA 0.147 4.885 4.740 -0.004 0.000 0.243 71 N C -0.430 175.022 175.510 -0.096 0.000 1.137 71 N CA -0.463 52.602 53.050 0.025 0.000 0.862 71 N CB -0.787 37.798 38.487 0.163 0.000 1.116 71 N HN 0.305 nan 8.380 nan 0.000 0.499 72 c N 0.541 118.913 118.600 -0.380 0.000 2.365 72 c HA 0.614 5.182 4.570 -0.004 0.000 0.349 72 c C -0.809 172.800 174.090 -0.801 0.000 1.191 72 c CA -0.385 55.737 56.329 -0.346 0.000 2.114 72 c CB -0.254 42.140 42.510 -0.194 0.000 2.367 72 c HN 0.437 nan 8.230 nan 0.000 0.530 73 Y N 0.662 120.893 120.300 -0.115 0.000 2.441 73 Y HA 0.433 4.980 4.550 -0.004 0.000 0.334 73 Y C -0.126 175.662 175.900 -0.187 0.000 1.061 73 Y CA -0.463 57.557 58.100 -0.133 0.000 1.032 73 Y CB 1.037 39.431 38.460 -0.111 0.000 1.266 73 Y HN 0.612 nan 8.280 nan 0.000 0.441 74 Q N 2.128 121.860 119.800 -0.114 0.000 2.256 74 Q HA 0.517 4.855 4.340 -0.004 0.000 0.257 74 Q C -0.424 175.420 176.000 -0.260 0.000 0.936 74 Q CA -0.808 54.892 55.803 -0.171 0.000 0.903 74 Q CB 1.364 29.989 28.738 -0.188 0.000 1.263 74 Q HN 0.813 nan 8.270 nan 0.000 0.440 75 S N 2.889 118.488 115.700 -0.168 0.000 2.549 75 S HA 0.058 4.526 4.470 -0.004 0.000 0.283 75 S C 0.379 174.901 174.600 -0.131 0.000 1.320 75 S CA -0.336 57.778 58.200 -0.145 0.000 1.058 75 S CB 0.300 63.513 63.200 0.021 0.000 0.882 75 S HN 0.649 nan 8.310 nan 0.000 0.498 76 Y N 2.334 122.674 120.300 0.067 0.000 2.242 76 Y HA 0.037 4.586 4.550 -0.000 0.000 0.291 76 Y C 1.655 177.656 175.900 0.169 0.000 1.137 76 Y CA 0.597 58.729 58.100 0.053 0.000 1.181 76 Y CB -0.556 37.926 38.460 0.037 0.000 0.989 76 Y HN 0.556 nan 8.280 nan 0.000 0.527 77 S N 0.108 115.999 115.700 0.319 0.000 2.554 77 S HA 0.257 4.725 4.470 -0.004 0.000 0.278 77 S C 0.304 175.020 174.600 0.194 0.000 1.242 77 S CA -0.731 57.618 58.200 0.248 0.000 1.051 77 S CB 0.862 64.151 63.200 0.149 0.000 0.986 77 S HN 0.365 nan 8.310 nan 0.000 0.502 78 T N 1.378 115.897 114.554 -0.058 0.000 2.906 78 T HA 0.324 4.672 4.350 -0.004 0.000 0.320 78 T C -0.094 174.577 174.700 -0.047 0.000 1.088 78 T CA -0.048 61.906 62.100 -0.244 0.000 1.120 78 T CB -0.132 68.582 68.868 -0.256 0.000 1.000 78 T HN 0.515 nan 8.240 nan 0.000 0.550 79 M N 1.547 121.130 119.600 -0.028 0.000 2.593 79 M HA 0.358 4.835 4.480 -0.004 0.000 0.290 79 M C 0.055 176.383 176.300 0.047 0.000 1.244 79 M CA -0.927 54.395 55.300 0.036 0.000 0.857 79 M CB 2.656 35.300 32.600 0.073 0.000 1.738 79 M HN 0.740 nan 8.290 nan 0.000 0.461 80 S N 2.883 118.631 115.700 0.080 0.000 2.430 80 S HA 0.501 4.969 4.470 -0.004 0.000 0.282 80 S C -0.610 174.101 174.600 0.185 0.000 1.186 80 S CA -0.603 57.668 58.200 0.118 0.000 1.060 80 S CB -0.559 62.716 63.200 0.126 0.000 0.966 80 S HN 0.514 nan 8.310 nan 0.000 0.501 81 I N 2.229 122.884 120.570 0.141 0.000 2.957 81 I HA 0.775 4.942 4.170 -0.004 0.000 0.310 81 I C -0.729 175.450 176.117 0.102 0.000 1.063 81 I CA -0.739 60.617 61.300 0.093 0.000 1.033 81 I CB 2.551 40.590 38.000 0.064 0.000 1.230 81 I HN 0.310 nan 8.210 nan 0.000 0.447 82 T N 1.656 116.235 114.554 0.043 0.000 2.949 82 T HA 0.312 4.660 4.350 -0.004 0.000 0.300 82 T C -1.196 173.546 174.700 0.070 0.000 0.988 82 T CA -0.409 61.725 62.100 0.056 0.000 0.993 82 T CB 0.939 69.806 68.868 -0.002 0.000 0.984 82 T HN 0.508 nan 8.240 nan 0.000 0.442 83 D N 2.127 122.554 120.400 0.045 0.000 2.295 83 D HA 0.323 4.960 4.640 -0.004 0.000 0.248 83 D C -0.215 176.130 176.300 0.075 0.000 1.154 83 D CA -0.249 53.766 54.000 0.026 0.000 0.857 83 D CB 0.818 41.631 40.800 0.022 0.000 1.117 83 D HN 0.503 nan 8.370 nan 0.000 0.468 84 c N 2.544 121.177 118.600 0.056 0.000 2.295 84 c HA 0.641 5.208 4.570 -0.004 0.000 0.331 84 c C 0.664 174.820 174.090 0.110 0.000 1.280 84 c CA -0.779 55.592 56.329 0.070 0.000 1.746 84 c CB 0.570 43.028 42.510 -0.088 0.000 2.328 84 c HN 0.405 nan 8.230 nan 0.000 0.521 85 R N 1.976 122.615 120.500 0.232 0.000 2.621 85 R HA 0.419 4.757 4.340 -0.004 0.000 0.292 85 R C -0.668 175.832 176.300 0.333 0.000 0.969 85 R CA -0.530 55.715 56.100 0.241 0.000 0.887 85 R CB 1.554 31.930 30.300 0.127 0.000 1.180 85 R HN 0.987 nan 8.270 nan 0.000 0.450 86 E N 1.348 121.691 120.200 0.237 0.000 2.392 86 E HA 0.128 4.476 4.350 -0.004 0.000 0.264 86 E C -0.250 176.315 176.600 -0.058 0.000 1.024 86 E CA 0.077 56.433 56.400 -0.074 0.000 0.903 86 E CB 0.822 30.464 29.700 -0.096 0.000 0.963 86 E HN 0.773 nan 8.360 nan 0.000 0.432 87 T N 1.248 115.724 114.554 -0.129 0.000 2.817 87 T HA 0.282 4.630 4.350 -0.004 0.000 0.293 87 T C 1.282 175.942 174.700 -0.067 0.000 0.964 87 T CA -0.370 61.690 62.100 -0.066 0.000 1.085 87 T CB 1.594 70.428 68.868 -0.057 0.000 0.921 87 T HN 0.530 nan 8.240 nan 0.000 0.502 88 G N 1.967 110.747 108.800 -0.034 0.000 2.517 88 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.222 88 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.222 88 G C 1.340 176.223 174.900 -0.028 0.000 1.109 88 G CA 0.841 45.925 45.100 -0.025 0.000 0.746 88 G HN 1.076 nan 8.290 nan 0.000 0.576 89 S N -0.693 114.987 115.700 -0.032 0.000 2.768 89 S HA 0.442 4.910 4.470 -0.004 0.000 0.246 89 S C 0.456 175.027 174.600 -0.048 0.000 1.006 89 S CA 0.184 58.365 58.200 -0.032 0.000 1.075 89 S CB 0.125 63.310 63.200 -0.024 0.000 0.786 89 S HN 0.223 nan 8.310 nan 0.000 0.468 90 S N 0.696 116.356 115.700 -0.066 0.000 2.454 90 S HA 0.714 5.182 4.470 -0.004 0.000 0.306 90 S C -0.492 174.078 174.600 -0.050 0.000 1.100 90 S CA -0.355 57.791 58.200 -0.089 0.000 1.087 90 S CB 1.252 64.343 63.200 -0.181 0.000 1.019 90 S HN 0.819 nan 8.310 nan 0.000 0.480 91 K N 3.460 123.843 120.400 -0.028 0.000 2.541 91 K HA 0.416 4.734 4.320 -0.004 0.000 0.250 91 K C -0.987 175.642 176.600 0.047 0.000 0.950 91 K CA -0.798 55.498 56.287 0.016 0.000 0.805 91 K CB 0.717 33.222 32.500 0.008 0.000 1.166 91 K HN 0.815 nan 8.250 nan 0.000 0.430 92 Y N 3.777 124.057 120.300 -0.033 0.000 2.810 92 Y HA 0.147 4.694 4.550 -0.004 0.000 0.332 92 Y C -1.161 174.730 175.900 -0.015 0.000 1.243 92 Y CA -0.604 57.484 58.100 -0.020 0.000 1.537 92 Y CB 1.125 39.579 38.460 -0.010 0.000 1.265 92 Y HN 0.641 nan 8.280 nan 0.000 0.572 93 P HA 0.072 nan 4.420 nan 0.000 0.261 93 P C -0.782 176.359 177.300 -0.264 0.000 1.268 93 P CA 0.420 63.071 63.100 -0.747 0.000 0.833 93 P CB 0.384 31.609 31.700 -0.792 0.000 1.231 94 N N 0.658 119.272 118.700 -0.143 0.000 3.050 94 N HA 0.052 4.790 4.740 -0.004 0.000 0.289 94 N C -0.414 175.059 175.510 -0.062 0.000 1.209 94 N CA -0.024 52.977 53.050 -0.082 0.000 1.154 94 N CB -0.721 37.726 38.487 -0.067 0.000 1.444 94 N HN 0.119 nan 8.380 nan 0.000 0.529 95 c N 1.104 119.680 118.600 -0.039 0.000 2.648 95 c HA 0.576 5.144 4.570 -0.004 0.000 0.419 95 c C 1.118 175.099 174.090 -0.181 0.000 1.352 95 c CA -0.781 55.488 56.329 -0.101 0.000 1.816 95 c CB -0.968 41.564 42.510 0.037 0.000 2.598 95 c HN 0.600 nan 8.230 nan 0.000 0.598 96 A N 3.150 125.740 122.820 -0.383 0.000 2.435 96 A HA 0.863 5.181 4.320 -0.004 0.000 0.304 96 A C -1.515 175.768 177.584 -0.501 0.000 1.064 96 A CA -0.416 51.456 52.037 -0.275 0.000 0.727 96 A CB 0.926 19.849 19.000 -0.127 0.000 1.284 96 A HN 0.810 nan 8.150 nan 0.000 0.415 97 Y N 0.106 120.428 120.300 0.036 0.000 2.421 97 Y HA 0.552 5.100 4.550 -0.003 0.000 0.339 97 Y C 0.630 176.561 175.900 0.051 0.000 0.996 97 Y CA -0.465 57.664 58.100 0.048 0.000 1.046 97 Y CB 1.887 40.386 38.460 0.065 0.000 1.226 97 Y HN 0.837 nan 8.280 nan 0.000 0.445 98 K N 1.448 121.967 120.400 0.199 0.000 2.383 98 K HA 0.434 4.752 4.320 -0.004 0.000 0.286 98 K C -0.135 176.561 176.600 0.161 0.000 1.051 98 K CA -0.350 56.023 56.287 0.142 0.000 0.974 98 K CB -0.083 32.476 32.500 0.098 0.000 0.968 98 K HN 0.644 nan 8.250 nan 0.000 0.475 99 T N 2.831 117.468 114.554 0.138 0.000 2.817 99 T HA 0.411 4.759 4.350 -0.004 0.000 0.293 99 T C -0.124 174.622 174.700 0.076 0.000 0.964 99 T CA 0.055 62.231 62.100 0.128 0.000 1.085 99 T CB 0.623 69.571 68.868 0.133 0.000 0.921 99 T HN 0.614 nan 8.240 nan 0.000 0.502 100 T N 3.778 118.369 114.554 0.062 0.000 2.881 100 T HA 0.376 4.724 4.350 -0.004 0.000 0.291 100 T C -0.561 174.147 174.700 0.014 0.000 0.990 100 T CA -0.778 61.343 62.100 0.035 0.000 0.976 100 T CB 1.764 70.656 68.868 0.040 0.000 0.970 100 T HN 0.404 nan 8.240 nan 0.000 0.438 101 Q N 2.139 121.934 119.800 -0.008 0.000 2.241 101 Q HA 0.775 5.113 4.340 -0.004 0.000 0.254 101 Q C -1.000 174.996 176.000 -0.006 0.000 0.917 101 Q CA -0.334 55.455 55.803 -0.024 0.000 0.919 101 Q CB 1.140 29.841 28.738 -0.061 0.000 1.237 101 Q HN 0.942 nan 8.270 nan 0.000 0.434 102 A N 3.727 126.550 122.820 0.006 0.000 2.610 102 A HA 0.677 4.994 4.320 -0.004 0.000 0.291 102 A C -1.489 176.100 177.584 0.008 0.000 1.086 102 A CA -0.941 51.100 52.037 0.007 0.000 0.677 102 A CB 1.467 20.476 19.000 0.015 0.000 1.278 102 A HN 0.828 nan 8.150 nan 0.000 0.414 103 N N 0.524 119.218 118.700 -0.010 0.000 2.518 103 N HA 0.531 5.269 4.740 -0.004 0.000 0.254 103 N C -0.986 174.481 175.510 -0.071 0.000 0.979 103 N CA -0.304 52.728 53.050 -0.030 0.000 0.930 103 N CB 1.377 39.841 38.487 -0.038 0.000 1.152 103 N HN 0.540 nan 8.380 nan 0.000 0.505 104 K N 0.573 120.926 120.400 -0.078 0.000 2.509 104 K HA 0.391 4.709 4.320 -0.004 0.000 0.266 104 K C -1.091 175.407 176.600 -0.170 0.000 0.987 104 K CA -0.912 55.300 56.287 -0.124 0.000 0.868 104 K CB 1.648 34.145 32.500 -0.005 0.000 1.421 104 K HN 0.439 nan 8.250 nan 0.000 0.444 105 H N 1.783 120.868 119.070 0.026 0.000 2.683 105 H HA 0.162 4.715 4.556 -0.004 0.000 0.339 105 H C 0.179 175.495 175.328 -0.021 0.000 1.081 105 H CA -0.023 56.026 56.048 0.001 0.000 1.432 105 H CB 0.423 30.174 29.762 -0.019 0.000 1.462 105 H HN 0.488 nan 8.280 nan 0.000 0.557 106 I N 0.566 121.170 120.570 0.057 0.000 2.499 106 I HA 0.427 4.595 4.170 -0.004 0.000 0.296 106 I C -0.317 175.669 176.117 -0.217 0.000 0.992 106 I CA -0.651 60.586 61.300 -0.105 0.000 1.297 106 I CB 0.980 38.926 38.000 -0.089 0.000 1.410 106 I HN 0.319 nan 8.210 nan 0.000 0.507 107 I N 6.716 127.041 120.570 -0.408 0.000 2.389 107 I HA 0.465 4.633 4.170 -0.004 0.000 0.288 107 I C -0.270 175.535 176.117 -0.520 0.000 0.999 107 I CA -0.884 60.205 61.300 -0.352 0.000 1.129 107 I CB 1.694 39.552 38.000 -0.236 0.000 1.288 107 I HN 0.562 nan 8.210 nan 0.000 0.444 108 V N 2.637 122.351 119.914 -0.334 0.000 3.001 108 V HA 0.940 5.058 4.120 -0.004 0.000 0.314 108 V C -0.145 175.874 176.094 -0.125 0.000 1.099 108 V CA -0.801 61.311 62.300 -0.313 0.000 0.989 108 V CB 1.768 33.394 31.823 -0.329 0.000 1.040 108 V HN 0.738 nan 8.190 nan 0.000 0.434 109 A N 1.340 124.114 122.820 -0.077 0.000 2.305 109 A HA 0.805 5.122 4.320 -0.004 0.000 0.322 109 A C -0.149 177.354 177.584 -0.135 0.000 1.187 109 A CA -0.374 51.663 52.037 0.000 0.000 0.825 109 A CB 0.639 19.703 19.000 0.108 0.000 1.164 109 A HN 1.140 nan 8.150 nan 0.000 0.498 110 c N 0.975 119.458 118.600 -0.195 0.000 2.486 110 c HA 0.921 5.489 4.570 -0.004 0.000 0.348 110 c C 0.165 173.890 174.090 -0.608 0.000 1.203 110 c CA -0.480 55.486 56.329 -0.605 0.000 1.911 110 c CB 1.132 42.951 42.510 -1.152 0.000 2.340 110 c HN 0.957 nan 8.230 nan 0.000 0.511 111 E N -0.590 119.264 120.200 -0.577 0.000 2.416 111 E HA 0.545 4.892 4.350 -0.004 0.000 0.280 111 E C -0.618 175.967 176.600 -0.026 0.000 1.055 111 E CA -0.242 56.070 56.400 -0.148 0.000 0.825 111 E CB 2.204 31.872 29.700 -0.054 0.000 1.312 111 E HN 1.369 nan 8.360 nan 0.000 0.452 112 G N 1.527 110.404 108.800 0.128 0.000 2.612 112 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.686 112 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.686 112 G C -1.288 173.695 174.900 0.139 0.000 1.274 112 G CA -0.625 44.532 45.100 0.095 0.000 0.849 112 G HN 0.440 nan 8.290 nan 0.000 0.595 113 N N 1.395 120.142 118.700 0.079 0.000 2.569 113 N HA 0.593 5.331 4.740 -0.004 0.000 0.254 113 N C -1.267 174.269 175.510 0.042 0.000 1.004 113 N CA -1.190 51.896 53.050 0.061 0.000 0.904 113 N CB 0.931 39.441 38.487 0.038 0.000 1.165 113 N HN 0.727 nan 8.380 nan 0.000 0.513 114 P HA 0.074 nan 4.420 nan 0.000 0.271 114 P C -0.804 176.552 177.300 0.094 0.000 1.218 114 P CA -0.160 62.975 63.100 0.057 0.000 0.780 114 P CB 0.548 32.269 31.700 0.034 0.000 0.901 115 Y N 2.807 123.074 120.300 -0.055 0.000 2.644 115 Y HA 0.242 4.790 4.550 -0.003 0.000 0.354 115 Y C 0.337 176.173 175.900 -0.107 0.000 1.166 115 Y CA -0.271 57.781 58.100 -0.081 0.000 1.591 115 Y CB -0.550 37.845 38.460 -0.108 0.000 1.346 115 Y HN 0.170 nan 8.280 nan 0.000 0.497 116 V N 3.711 123.495 119.914 -0.217 0.000 2.960 116 V HA 0.711 4.828 4.120 -0.004 0.000 0.315 116 V C -2.752 173.116 176.094 -0.378 0.000 1.087 116 V CA -3.447 58.712 62.300 -0.235 0.000 0.982 116 V CB 1.813 33.565 31.823 -0.118 0.000 1.039 116 V HN 0.381 nan 8.190 nan 0.000 0.437 117 P HA 0.215 nan 4.420 nan 0.000 0.267 117 P C 0.543 177.443 177.300 -0.668 0.000 1.205 117 P CA 0.244 62.917 63.100 -0.712 0.000 0.765 117 P CB 0.963 31.958 31.700 -1.175 0.000 0.828 118 V N 0.053 119.713 119.914 -0.424 0.000 3.612 118 V HA 0.336 4.454 4.120 -0.004 0.000 0.268 118 V C 0.176 176.366 176.094 0.161 0.000 1.365 118 V CA 0.494 62.737 62.300 -0.095 0.000 1.044 118 V CB -0.687 31.120 31.823 -0.026 0.000 0.820 118 V HN 0.540 nan 8.190 nan 0.000 0.444 119 H N -0.355 118.694 119.070 -0.035 0.000 2.954 119 H HA 0.606 5.160 4.556 -0.004 0.000 0.361 119 H C -1.938 173.477 175.328 0.145 0.000 1.122 119 H CA -1.086 55.049 56.048 0.144 0.000 1.217 119 H CB 1.938 31.729 29.762 0.049 0.000 1.776 119 H HN 0.139 nan 8.280 nan 0.000 0.533 120 F N 4.387 123.970 119.950 -0.611 0.000 2.391 120 F HA 0.228 4.753 4.527 -0.003 0.000 0.359 120 F C 0.410 175.689 175.800 -0.870 0.000 1.122 120 F CA -0.186 57.464 58.000 -0.583 0.000 1.120 120 F CB 1.079 39.648 39.000 -0.719 0.000 1.142 120 F HN 0.767 nan 8.300 nan 0.000 0.483 121 D N 3.221 123.259 120.400 -0.602 0.000 2.259 121 D HA 0.405 5.043 4.640 -0.004 0.000 0.216 121 D C -0.174 176.077 176.300 -0.082 0.000 0.961 121 D CA 1.134 55.011 54.000 -0.205 0.000 0.878 121 D CB 0.522 41.280 40.800 -0.070 0.000 1.009 121 D HN 0.587 nan 8.370 nan 0.000 0.490 122 A N -1.168 121.519 122.820 -0.221 0.000 2.490 122 A HA 0.573 4.891 4.320 -0.004 0.000 0.292 122 A C -1.447 176.101 177.584 -0.060 0.000 1.047 122 A CA -0.305 51.719 52.037 -0.022 0.000 0.632 122 A CB 0.640 19.634 19.000 -0.010 0.000 1.323 122 A HN 0.124 nan 8.150 nan 0.000 0.448 123 S N -0.594 115.160 115.700 0.091 0.000 2.526 123 S HA 0.881 5.349 4.470 -0.004 0.000 0.293 123 S C -0.236 174.407 174.600 0.072 0.000 1.092 123 S CA -0.001 58.253 58.200 0.091 0.000 0.980 123 S CB 1.119 64.428 63.200 0.181 0.000 1.048 123 S HN 2.207 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.089 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 124 V CA 0.000 62.362 62.300 0.104 0.000 1.235 124 V CB 0.000 31.875 31.823 0.087 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556