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 1rcn_1_E 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 0.016 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 1.478 121.689 120.200 0.018 0.000 2.229 2 E HA 0.188 4.536 4.350 -0.003 0.000 0.283 2 E C -0.709 175.908 176.600 0.028 0.000 1.030 2 E CA -0.602 55.811 56.400 0.022 0.000 0.836 2 E CB 0.902 30.614 29.700 0.020 0.000 1.068 2 E HN 0.550 nan 8.360 nan 0.000 0.401 3 T N 1.793 116.366 114.554 0.032 0.000 2.907 3 T HA 0.274 4.622 4.350 -0.003 0.000 0.298 3 T C 1.334 176.066 174.700 0.053 0.000 1.017 3 T CA -0.193 61.929 62.100 0.038 0.000 1.118 3 T CB 1.651 70.540 68.868 0.035 0.000 0.948 3 T HN 0.528 nan 8.240 nan 0.000 0.531 4 A N 2.697 125.552 122.820 0.058 0.000 1.927 4 A HA -0.057 4.261 4.320 -0.003 0.000 0.220 4 A C 2.635 180.288 177.584 0.114 0.000 1.185 4 A CA 2.224 54.312 52.037 0.084 0.000 0.639 4 A CB -1.535 17.509 19.000 0.074 0.000 0.820 4 A HN 1.265 nan 8.150 nan 0.000 0.451 5 A N -0.460 122.408 122.820 0.079 0.000 1.883 5 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 5 A C 2.511 180.176 177.584 0.135 0.000 1.186 5 A CA 2.486 54.573 52.037 0.084 0.000 0.624 5 A CB -1.005 18.018 19.000 0.039 0.000 0.822 5 A HN 1.201 nan 8.150 nan 0.000 0.444 6 A N -0.975 121.903 122.820 0.098 0.000 1.930 6 A HA -0.036 4.282 4.320 -0.003 0.000 0.215 6 A C 2.107 179.742 177.584 0.085 0.000 1.176 6 A CA 1.622 53.711 52.037 0.086 0.000 0.632 6 A CB -0.362 18.670 19.000 0.054 0.000 0.819 6 A HN 0.505 nan 8.150 nan 0.000 0.445 7 K N -1.413 119.038 120.400 0.085 0.000 2.097 7 K HA -0.151 4.168 4.320 -0.003 0.000 0.206 7 K C 1.715 178.364 176.600 0.081 0.000 1.049 7 K CA 1.555 57.878 56.287 0.059 0.000 0.933 7 K CB -0.276 32.263 32.500 0.065 0.000 0.717 7 K HN 0.468 nan 8.250 nan 0.000 0.442 8 F N 2.016 121.999 119.950 0.055 0.000 2.113 8 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 8 F C 1.903 177.753 175.800 0.084 0.000 1.103 8 F CA 1.552 59.631 58.000 0.132 0.000 1.248 8 F CB -0.014 39.067 39.000 0.135 0.000 0.999 8 F HN 0.070 nan 8.300 nan 0.000 0.475 9 E N 0.002 120.362 120.200 0.267 0.000 2.058 9 E HA -0.291 4.057 4.350 -0.003 0.000 0.194 9 E C 2.346 178.953 176.600 0.011 0.000 0.997 9 E CA 1.455 57.948 56.400 0.155 0.000 0.801 9 E CB -0.295 29.495 29.700 0.151 0.000 0.746 9 E HN 0.363 nan 8.360 nan 0.000 0.450 10 R N 0.731 121.220 120.500 -0.018 0.000 2.092 10 R HA -0.168 4.170 4.340 -0.003 0.000 0.231 10 R C 1.949 178.173 176.300 -0.127 0.000 1.119 10 R CA 1.602 57.673 56.100 -0.047 0.000 0.970 10 R CB 0.098 30.375 30.300 -0.039 0.000 0.864 10 R HN 0.222 nan 8.270 nan 0.000 0.440 11 Q N -1.692 117.913 119.800 -0.325 0.000 2.339 11 Q HA 0.000 4.338 4.340 -0.003 0.000 0.205 11 Q C 0.848 176.249 176.000 -0.999 0.000 0.925 11 Q CA 0.604 56.021 55.803 -0.643 0.000 0.898 11 Q CB 0.596 28.822 28.738 -0.853 0.000 1.013 11 Q HN 0.520 nan 8.270 nan 0.000 0.504 12 H N -1.592 117.139 119.070 -0.564 0.000 3.058 12 H HA 0.294 4.848 4.556 -0.003 0.000 0.266 12 H C 0.032 175.176 175.328 -0.306 0.000 1.135 12 H CA 0.077 55.711 56.048 -0.690 0.000 1.174 12 H CB 0.965 30.067 29.762 -1.100 0.000 1.581 12 H HN 0.098 nan 8.280 nan 0.000 0.553 13 M N 1.114 120.698 119.600 -0.026 0.000 2.364 13 M HA 0.244 4.723 4.480 -0.003 0.000 0.334 13 M C -0.788 175.567 176.300 0.092 0.000 1.107 13 M CA -0.339 55.000 55.300 0.065 0.000 0.988 13 M CB 2.086 34.749 32.600 0.105 0.000 1.673 13 M HN -0.009 nan 8.290 nan 0.000 0.441 14 D N 0.582 120.998 120.400 0.027 0.000 2.411 14 D HA 0.317 4.955 4.640 -0.003 0.000 0.239 14 D C 0.055 176.381 176.300 0.043 0.000 1.307 14 D CA -0.032 53.970 54.000 0.002 0.000 0.930 14 D CB 0.925 41.684 40.800 -0.068 0.000 1.395 14 D HN 0.426 nan 8.370 nan 0.000 0.536 15 S N 0.258 116.000 115.700 0.069 0.000 2.406 15 S HA -0.133 4.336 4.470 -0.003 0.000 0.228 15 S C 2.097 176.753 174.600 0.093 0.000 1.020 15 S CA 1.000 59.253 58.200 0.087 0.000 0.965 15 S CB -0.090 63.150 63.200 0.067 0.000 0.798 15 S HN 0.620 nan 8.310 nan 0.000 0.488 16 S N 1.815 117.562 115.700 0.078 0.000 2.402 16 S HA -0.120 4.349 4.470 -0.003 0.000 0.233 16 S C 1.025 175.664 174.600 0.064 0.000 1.030 16 S CA 1.259 59.496 58.200 0.061 0.000 1.003 16 S CB -0.975 62.253 63.200 0.046 0.000 0.813 16 S HN 0.618 nan 8.310 nan 0.000 0.477 17 T N -0.591 114.030 114.554 0.112 0.000 2.924 17 T HA 0.661 5.009 4.350 -0.003 0.000 0.291 17 T C 0.610 175.351 174.700 0.069 0.000 1.045 17 T CA -0.283 61.852 62.100 0.058 0.000 1.015 17 T CB 1.909 70.797 68.868 0.033 0.000 1.103 17 T HN 0.213 nan 8.240 nan 0.000 0.496 18 S N -0.427 115.221 115.700 -0.088 0.000 2.556 18 S HA 0.617 5.085 4.470 -0.003 0.000 0.216 18 S C 0.591 174.945 174.600 -0.410 0.000 0.970 18 S CA -0.093 58.035 58.200 -0.119 0.000 0.912 18 S CB -0.224 62.933 63.200 -0.071 0.000 0.790 18 S HN 1.413 nan 8.310 nan 0.000 0.504 19 A N 0.335 122.717 122.820 -0.730 0.000 2.567 19 A HA 0.749 5.067 4.320 -0.003 0.000 0.291 19 A C -0.950 176.171 177.584 -0.772 0.000 1.048 19 A CA -0.478 51.052 52.037 -0.845 0.000 0.661 19 A CB 0.036 18.804 19.000 -0.386 0.000 1.288 19 A HN 0.914 nan 8.150 nan 0.000 0.424 20 A N 0.921 123.307 122.820 -0.723 0.000 2.404 20 A HA 0.536 4.855 4.320 -0.003 0.000 0.273 20 A C 1.232 178.605 177.584 -0.351 0.000 1.144 20 A CA 0.411 51.989 52.037 -0.765 0.000 0.806 20 A CB -0.388 18.150 19.000 -0.770 0.000 1.080 20 A HN 1.767 nan 8.150 nan 0.000 0.509 21 S N 2.297 117.870 115.700 -0.212 0.000 2.343 21 S HA -0.047 4.421 4.470 -0.003 0.000 0.219 21 S C 1.084 175.668 174.600 -0.027 0.000 1.033 21 S CA 1.165 59.325 58.200 -0.067 0.000 1.014 21 S CB -0.593 62.620 63.200 0.021 0.000 0.915 21 S HN 1.313 nan 8.310 nan 0.000 0.435 22 S N 0.569 116.286 115.700 0.029 0.000 2.671 22 S HA 0.553 5.021 4.470 -0.003 0.000 0.299 22 S C 0.783 175.417 174.600 0.058 0.000 1.116 22 S CA -0.247 57.975 58.200 0.036 0.000 0.912 22 S CB 1.667 64.896 63.200 0.047 0.000 1.130 22 S HN 0.317 nan 8.310 nan 0.000 0.501 23 S N 0.249 115.977 115.700 0.047 0.000 2.474 23 S HA -0.103 4.365 4.470 -0.003 0.000 0.235 23 S C 1.057 175.710 174.600 0.088 0.000 0.997 23 S CA 1.320 59.556 58.200 0.061 0.000 0.949 23 S CB -0.810 62.415 63.200 0.042 0.000 0.766 23 S HN 0.768 nan 8.310 nan 0.000 0.517 24 N N 0.051 118.800 118.700 0.081 0.000 2.336 24 N HA 0.137 4.875 4.740 -0.003 0.000 0.189 24 N C 1.036 176.593 175.510 0.077 0.000 1.113 24 N CA -0.167 52.926 53.050 0.071 0.000 0.858 24 N CB -0.335 38.176 38.487 0.040 0.000 0.970 24 N HN 0.509 nan 8.380 nan 0.000 0.471 25 Y N 0.255 120.542 120.300 -0.022 0.000 2.069 25 Y HA -0.377 4.171 4.550 -0.003 0.000 0.278 25 Y C 1.991 177.844 175.900 -0.078 0.000 1.175 25 Y CA 1.851 59.916 58.100 -0.058 0.000 1.134 25 Y CB -0.636 37.790 38.460 -0.056 0.000 0.965 25 Y HN 0.146 nan 8.280 nan 0.000 0.498 26 c N 1.057 119.706 118.600 0.082 0.000 2.432 26 c HA -0.130 4.438 4.570 -0.003 0.000 0.280 26 c C 2.456 176.485 174.090 -0.101 0.000 1.353 26 c CA 1.089 57.388 56.329 -0.050 0.000 1.766 26 c CB -1.376 41.221 42.510 0.144 0.000 1.924 26 c HN 0.639 nan 8.230 nan 0.000 0.509 27 N N 0.894 119.590 118.700 -0.006 0.000 2.216 27 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 27 N C 2.081 177.559 175.510 -0.053 0.000 1.017 27 N CA 1.107 54.178 53.050 0.034 0.000 0.861 27 N CB -0.438 38.090 38.487 0.067 0.000 0.986 27 N HN 0.735 nan 8.380 nan 0.000 0.428 28 Q N 0.046 119.777 119.800 -0.115 0.000 2.008 28 Q HA -0.032 4.306 4.340 -0.003 0.000 0.196 28 Q C 1.883 177.739 176.000 -0.240 0.000 0.973 28 Q CA 0.892 56.605 55.803 -0.150 0.000 0.826 28 Q CB -0.560 28.092 28.738 -0.142 0.000 0.894 28 Q HN 0.093 nan 8.270 nan 0.000 0.439 29 M N 1.046 120.384 119.600 -0.436 0.000 2.082 29 M HA -0.122 4.357 4.480 -0.003 0.000 0.258 29 M C 2.213 178.328 176.300 -0.308 0.000 1.069 29 M CA 1.684 56.642 55.300 -0.570 0.000 1.102 29 M CB -0.415 31.443 32.600 -1.236 0.000 1.336 29 M HN 0.280 nan 8.290 nan 0.000 0.404 30 M N -0.726 118.737 119.600 -0.228 0.000 2.358 30 M HA -0.181 4.298 4.480 -0.003 0.000 0.264 30 M C 1.878 178.118 176.300 -0.100 0.000 1.064 30 M CA 1.515 56.728 55.300 -0.144 0.000 1.093 30 M CB -0.189 32.174 32.600 -0.395 0.000 1.401 30 M HN 0.050 nan 8.290 nan 0.000 0.440 31 K N -0.842 119.504 120.400 -0.091 0.000 2.128 31 K HA 0.052 4.371 4.320 -0.003 0.000 0.202 31 K C 1.773 178.341 176.600 -0.053 0.000 1.050 31 K CA 1.524 57.785 56.287 -0.044 0.000 0.966 31 K CB -0.113 32.367 32.500 -0.034 0.000 0.759 31 K HN 0.428 nan 8.250 nan 0.000 0.454 32 S N 1.057 116.706 115.700 -0.085 0.000 2.447 32 S HA -0.001 4.467 4.470 -0.003 0.000 0.233 32 S C 1.568 176.129 174.600 -0.064 0.000 1.006 32 S CA 0.464 58.617 58.200 -0.079 0.000 0.957 32 S CB -0.088 63.047 63.200 -0.109 0.000 0.773 32 S HN 0.170 nan 8.310 nan 0.000 0.507 33 R N 1.573 122.039 120.500 -0.056 0.000 2.317 33 R HA 0.263 4.602 4.340 -0.003 0.000 0.208 33 R C 0.068 176.348 176.300 -0.033 0.000 0.914 33 R CA -0.051 56.032 56.100 -0.028 0.000 1.060 33 R CB -1.049 29.271 30.300 0.034 0.000 1.015 33 R HN 0.482 nan 8.270 nan 0.000 0.498 34 N N 0.823 119.506 118.700 -0.028 0.000 2.815 34 N HA -0.156 4.582 4.740 -0.003 0.000 0.249 34 N C 0.187 175.690 175.510 -0.012 0.000 1.114 34 N CA 0.414 53.457 53.050 -0.013 0.000 0.717 34 N CB -1.283 37.198 38.487 -0.009 0.000 1.074 34 N HN 0.237 nan 8.380 nan 0.000 0.555 35 L N -0.068 121.138 121.223 -0.028 0.000 2.591 35 L HA 0.056 4.395 4.340 -0.003 0.000 0.228 35 L C 1.603 178.494 176.870 0.035 0.000 1.133 35 L CA 1.109 55.928 54.840 -0.035 0.000 0.880 35 L CB -0.168 41.825 42.059 -0.110 0.000 1.033 35 L HN 0.221 nan 8.230 nan 0.000 0.450 36 T N -5.196 109.408 114.554 0.082 0.000 3.228 36 T HA 0.081 4.429 4.350 -0.003 0.000 0.278 36 T C 1.336 176.191 174.700 0.259 0.000 1.014 36 T CA -0.439 61.778 62.100 0.195 0.000 0.904 36 T CB 0.341 69.331 68.868 0.203 0.000 1.110 36 T HN 0.081 nan 8.240 nan 0.000 0.541 37 K N 1.656 122.148 120.400 0.152 0.000 2.148 37 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 37 K C 0.431 177.138 176.600 0.178 0.000 1.050 37 K CA 2.048 58.424 56.287 0.149 0.000 0.942 37 K CB 0.151 32.691 32.500 0.067 0.000 0.724 37 K HN 0.514 nan 8.250 nan 0.000 0.446 38 D N -1.533 118.887 120.400 0.034 0.000 2.399 38 D HA 0.044 4.683 4.640 -0.003 0.000 0.269 38 D C -0.472 175.488 176.300 -0.567 0.000 1.105 38 D CA -0.303 53.599 54.000 -0.163 0.000 0.844 38 D CB 0.487 41.234 40.800 -0.089 0.000 1.372 38 D HN 0.045 nan 8.370 nan 0.000 0.517 39 R N -0.589 119.645 120.500 -0.442 0.000 2.692 39 R HA 0.641 4.979 4.340 -0.003 0.000 0.269 39 R C -1.528 174.735 176.300 -0.063 0.000 1.030 39 R CA -0.657 55.204 56.100 -0.399 0.000 0.882 39 R CB 0.168 30.349 30.300 -0.199 0.000 1.250 39 R HN -0.069 nan 8.270 nan 0.000 0.465 40 c N 1.359 120.004 118.600 0.074 0.000 2.499 40 c HA 0.409 4.978 4.570 -0.003 0.000 0.386 40 c C 0.257 174.455 174.090 0.180 0.000 1.293 40 c CA -0.498 55.968 56.329 0.227 0.000 1.884 40 c CB 0.087 42.719 42.510 0.203 0.000 2.509 40 c HN 0.703 nan 8.230 nan 0.000 0.566 41 K N 5.272 125.794 120.400 0.204 0.000 2.349 41 K HA 0.114 4.432 4.320 -0.003 0.000 0.289 41 K C -1.141 175.587 176.600 0.214 0.000 1.064 41 K CA -0.944 55.419 56.287 0.127 0.000 0.947 41 K CB 0.886 33.409 32.500 0.038 0.000 1.007 41 K HN 0.485 nan 8.250 nan 0.000 0.478 42 P HA -0.088 nan 4.420 nan 0.000 0.219 42 P C -0.045 177.372 177.300 0.194 0.000 1.150 42 P CA 0.590 63.785 63.100 0.157 0.000 0.814 42 P CB 0.371 32.114 31.700 0.070 0.000 0.787 43 V N 0.140 120.132 119.914 0.129 0.000 2.709 43 V HA 0.492 4.610 4.120 -0.003 0.000 0.308 43 V C -0.705 175.394 176.094 0.007 0.000 1.062 43 V CA -0.568 61.785 62.300 0.089 0.000 0.901 43 V CB 1.920 33.783 31.823 0.066 0.000 1.003 43 V HN 0.033 nan 8.190 nan 0.000 0.425 44 N N 1.470 120.126 118.700 -0.074 0.000 2.371 44 N HA 0.604 5.342 4.740 -0.003 0.000 0.280 44 N C -1.277 174.029 175.510 -0.340 0.000 1.084 44 N CA -0.261 52.646 53.050 -0.238 0.000 0.892 44 N CB 2.445 40.703 38.487 -0.381 0.000 1.653 44 N HN 0.610 nan 8.380 nan 0.000 0.480 45 T N 2.361 116.611 114.554 -0.507 0.000 2.824 45 T HA 0.515 4.863 4.350 -0.003 0.000 0.282 45 T C -1.026 173.289 174.700 -0.642 0.000 0.993 45 T CA -0.243 61.499 62.100 -0.595 0.000 0.967 45 T CB 0.326 68.585 68.868 -1.014 0.000 0.960 45 T HN 0.264 nan 8.240 nan 0.000 0.441 46 F N 1.822 121.615 119.950 -0.262 0.000 2.427 46 F HA 0.543 5.068 4.527 -0.003 0.000 0.346 46 F C 0.115 175.722 175.800 -0.322 0.000 1.120 46 F CA -0.961 56.890 58.000 -0.247 0.000 1.033 46 F CB 1.331 40.249 39.000 -0.135 0.000 1.126 46 F HN 0.203 nan 8.300 nan 0.000 0.462 47 V N 3.634 123.493 119.914 -0.092 0.000 2.472 47 V HA 0.240 4.358 4.120 -0.003 0.000 0.290 47 V C -0.044 175.962 176.094 -0.146 0.000 1.037 47 V CA -0.768 61.498 62.300 -0.058 0.000 0.908 47 V CB 1.165 33.053 31.823 0.109 0.000 0.985 47 V HN 0.634 nan 8.190 nan 0.000 0.454 48 H N 4.043 123.161 119.070 0.080 0.000 2.375 48 H HA 0.502 5.056 4.556 -0.003 0.000 0.230 48 H C -0.345 175.012 175.328 0.048 0.000 1.511 48 H CA -0.216 55.863 56.048 0.051 0.000 1.215 48 H CB 0.533 30.298 29.762 0.006 0.000 1.580 48 H HN 0.654 nan 8.280 nan 0.000 0.537 49 E N 0.530 120.805 120.200 0.125 0.000 2.446 49 E HA 0.245 4.593 4.350 -0.003 0.000 0.269 49 E C -0.113 176.539 176.600 0.086 0.000 0.977 49 E CA -0.808 55.652 56.400 0.099 0.000 0.854 49 E CB 1.268 31.023 29.700 0.091 0.000 1.545 49 E HN 0.304 nan 8.360 nan 0.000 0.448 50 S N 0.180 115.922 115.700 0.069 0.000 2.580 50 S HA 0.113 4.581 4.470 -0.003 0.000 0.274 50 S C 1.226 175.866 174.600 0.067 0.000 1.329 50 S CA -0.581 57.655 58.200 0.061 0.000 1.036 50 S CB 0.808 64.035 63.200 0.046 0.000 0.919 50 S HN 0.517 nan 8.310 nan 0.000 0.515 51 L N 2.282 123.545 121.223 0.067 0.000 2.089 51 L HA -0.112 4.227 4.340 -0.003 0.000 0.213 51 L C 2.494 179.391 176.870 0.045 0.000 1.079 51 L CA 2.446 57.329 54.840 0.072 0.000 0.758 51 L CB -1.382 40.715 42.059 0.063 0.000 0.891 51 L HN 0.957 nan 8.230 nan 0.000 0.433 52 A N -1.323 121.516 122.820 0.032 0.000 1.930 52 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 52 A C 2.020 179.610 177.584 0.010 0.000 1.175 52 A CA 1.715 53.761 52.037 0.016 0.000 0.627 52 A CB -0.695 18.315 19.000 0.017 0.000 0.815 52 A HN 0.488 nan 8.150 nan 0.000 0.443 53 D N -0.660 119.755 120.400 0.025 0.000 2.183 53 D HA -0.051 4.588 4.640 -0.003 0.000 0.203 53 D C 1.998 178.311 176.300 0.020 0.000 0.969 53 D CA 1.081 55.096 54.000 0.024 0.000 0.842 53 D CB -0.015 40.808 40.800 0.039 0.000 0.957 53 D HN 0.212 nan 8.370 nan 0.000 0.484 54 V N 0.434 120.371 119.914 0.038 0.000 2.379 54 V HA -0.169 3.950 4.120 -0.003 0.000 0.243 54 V C 2.393 178.466 176.094 -0.035 0.000 1.035 54 V CA 1.163 63.490 62.300 0.046 0.000 1.035 54 V CB -0.435 31.471 31.823 0.139 0.000 0.673 54 V HN 0.135 nan 8.190 nan 0.000 0.457 55 Q N 0.234 120.005 119.800 -0.048 0.000 2.096 55 Q HA -0.294 4.044 4.340 -0.003 0.000 0.208 55 Q C 2.373 178.299 176.000 -0.124 0.000 0.993 55 Q CA 2.123 57.861 55.803 -0.109 0.000 0.862 55 Q CB -0.532 28.164 28.738 -0.070 0.000 0.915 55 Q HN 0.668 nan 8.270 nan 0.000 0.416 56 A N 0.366 123.135 122.820 -0.084 0.000 1.986 56 A HA -0.190 4.129 4.320 -0.003 0.000 0.220 56 A C 2.314 179.812 177.584 -0.145 0.000 1.171 56 A CA 1.527 53.508 52.037 -0.093 0.000 0.640 56 A CB -0.813 18.155 19.000 -0.054 0.000 0.811 56 A HN 0.253 nan 8.150 nan 0.000 0.451 57 V N -0.655 119.174 119.914 -0.141 0.000 2.370 57 V HA -0.396 3.723 4.120 -0.003 0.000 0.252 57 V C 2.485 178.451 176.094 -0.214 0.000 1.068 57 V CA 2.108 64.315 62.300 -0.155 0.000 1.061 57 V CB -1.276 30.490 31.823 -0.095 0.000 0.656 57 V HN 0.727 nan 8.190 nan 0.000 0.455 58 c N 0.066 118.482 118.600 -0.305 0.000 2.413 58 c HA -0.083 4.485 4.570 -0.003 0.000 0.292 58 c C 2.319 176.017 174.090 -0.654 0.000 1.435 58 c CA 1.199 57.169 56.329 -0.599 0.000 1.791 58 c CB -1.514 40.703 42.510 -0.488 0.000 1.784 58 c HN 0.587 nan 8.230 nan 0.000 0.548 59 S N -0.703 114.783 115.700 -0.357 0.000 2.602 59 S HA 0.147 4.615 4.470 -0.003 0.000 0.240 59 S C 0.634 175.117 174.600 -0.194 0.000 0.992 59 S CA -0.148 57.909 58.200 -0.239 0.000 0.971 59 S CB 0.235 63.354 63.200 -0.135 0.000 0.855 59 S HN 0.696 nan 8.310 nan 0.000 0.481 60 Q N 0.711 120.372 119.800 -0.232 0.000 3.078 60 Q HA 0.365 4.703 4.340 -0.003 0.000 0.202 60 Q C -0.204 175.769 176.000 -0.044 0.000 1.165 60 Q CA -0.841 54.721 55.803 -0.402 0.000 0.377 60 Q CB 0.222 28.466 28.738 -0.825 0.000 5.614 60 Q HN -0.098 nan 8.270 nan 0.000 0.305 61 K N 2.839 123.220 120.400 -0.032 0.000 2.294 61 K HA 0.096 4.414 4.320 -0.003 0.000 0.288 61 K C -0.771 175.909 176.600 0.132 0.000 1.072 61 K CA 0.123 56.511 56.287 0.168 0.000 0.960 61 K CB -0.586 32.027 32.500 0.189 0.000 1.043 61 K HN 0.344 nan 8.250 nan 0.000 0.455 62 N N 2.589 121.369 118.700 0.133 0.000 2.475 62 N HA 0.083 4.822 4.740 -0.003 0.000 0.267 62 N C -0.629 174.801 175.510 -0.134 0.000 1.169 62 N CA -0.212 52.776 53.050 -0.103 0.000 0.947 62 N CB 0.554 39.038 38.487 -0.006 0.000 1.061 62 N HN 0.278 nan 8.380 nan 0.000 0.466 63 V N 0.249 120.023 119.914 -0.233 0.000 3.181 63 V HA 0.913 5.031 4.120 -0.003 0.000 0.308 63 V C -0.274 175.718 176.094 -0.170 0.000 1.214 63 V CA -1.327 60.886 62.300 -0.145 0.000 1.053 63 V CB 1.039 32.801 31.823 -0.103 0.000 1.069 63 V HN 0.711 nan 8.190 nan 0.000 0.441 64 A N 0.463 123.217 122.820 -0.109 0.000 2.388 64 A HA 0.607 4.925 4.320 -0.003 0.000 0.257 64 A C 0.404 177.935 177.584 -0.088 0.000 1.095 64 A CA -0.137 51.844 52.037 -0.093 0.000 0.791 64 A CB -0.104 18.860 19.000 -0.060 0.000 1.029 64 A HN 1.198 nan 8.150 nan 0.000 0.489 65 c N 1.510 120.060 118.600 -0.083 0.000 2.656 65 c HA 0.179 4.747 4.570 -0.003 0.000 0.391 65 c C 2.061 176.132 174.090 -0.032 0.000 1.300 65 c CA -0.453 55.843 56.329 -0.054 0.000 2.302 65 c CB 0.202 42.679 42.510 -0.055 0.000 2.655 65 c HN 1.038 nan 8.230 nan 0.000 0.656 66 K N 1.549 121.946 120.400 -0.005 0.000 2.286 66 K HA -0.162 4.157 4.320 -0.003 0.000 0.203 66 K C 1.386 177.983 176.600 -0.004 0.000 1.045 66 K CA 1.650 57.940 56.287 0.004 0.000 0.935 66 K CB -0.088 32.430 32.500 0.031 0.000 0.737 66 K HN 0.751 nan 8.250 nan 0.000 0.460 67 N N -1.083 117.607 118.700 -0.016 0.000 2.230 67 N HA 0.018 4.756 4.740 -0.003 0.000 0.202 67 N C 0.881 176.373 175.510 -0.030 0.000 1.119 67 N CA 0.892 53.928 53.050 -0.024 0.000 0.851 67 N CB 1.068 39.533 38.487 -0.037 0.000 0.990 67 N HN 0.202 nan 8.380 nan 0.000 0.497 68 G N -0.167 108.613 108.800 -0.033 0.000 2.218 68 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.216 68 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.216 68 G C -0.332 174.544 174.900 -0.041 0.000 0.994 68 G CA -0.240 44.840 45.100 -0.033 0.000 0.637 68 G HN 0.445 nan 8.290 nan 0.000 0.505 69 Q N 0.502 120.271 119.800 -0.052 0.000 2.293 69 Q HA 0.484 4.822 4.340 -0.003 0.000 0.251 69 Q C 0.873 176.833 176.000 -0.067 0.000 0.930 69 Q CA 0.360 56.130 55.803 -0.054 0.000 0.893 69 Q CB 1.016 29.716 28.738 -0.064 0.000 1.215 69 Q HN 0.165 nan 8.270 nan 0.000 0.425 70 T N 0.599 115.117 114.554 -0.059 0.000 3.160 70 T HA -0.057 4.291 4.350 -0.003 0.000 0.257 70 T C 0.749 175.374 174.700 -0.125 0.000 1.147 70 T CA 0.708 62.761 62.100 -0.078 0.000 1.064 70 T CB -0.503 68.339 68.868 -0.043 0.000 0.949 70 T HN 0.688 nan 8.240 nan 0.000 0.526 71 N N -0.382 118.249 118.700 -0.114 0.000 2.380 71 N HA 0.223 4.962 4.740 -0.003 0.000 0.255 71 N C -0.349 174.995 175.510 -0.276 0.000 1.158 71 N CA -0.467 52.519 53.050 -0.105 0.000 0.878 71 N CB -0.030 38.498 38.487 0.068 0.000 1.138 71 N HN 0.092 nan 8.380 nan 0.000 0.509 72 c N 0.459 118.802 118.600 -0.429 0.000 2.365 72 c HA 0.524 5.092 4.570 -0.003 0.000 0.349 72 c C -0.804 172.833 174.090 -0.754 0.000 1.191 72 c CA -0.331 55.756 56.329 -0.404 0.000 2.114 72 c CB -0.263 42.124 42.510 -0.205 0.000 2.367 72 c HN 0.421 nan 8.230 nan 0.000 0.530 73 Y N 0.793 121.036 120.300 -0.096 0.000 2.512 73 Y HA 0.524 5.072 4.550 -0.003 0.000 0.348 73 Y C -0.054 175.778 175.900 -0.113 0.000 0.990 73 Y CA -0.734 57.309 58.100 -0.095 0.000 1.033 73 Y CB 1.228 39.620 38.460 -0.112 0.000 1.259 73 Y HN 0.645 nan 8.280 nan 0.000 0.461 74 Q N 0.238 120.051 119.800 0.022 0.000 2.365 74 Q HA 0.680 5.018 4.340 -0.003 0.000 0.269 74 Q C -0.862 175.149 176.000 0.018 0.000 1.061 74 Q CA -1.241 54.569 55.803 0.012 0.000 0.816 74 Q CB 2.122 30.870 28.738 0.016 0.000 1.325 74 Q HN 0.657 nan 8.270 nan 0.000 0.446 75 S N 1.216 116.956 115.700 0.067 0.000 2.560 75 S HA 0.019 4.487 4.470 -0.003 0.000 0.284 75 S C 0.226 174.976 174.600 0.251 0.000 1.327 75 S CA -0.400 57.842 58.200 0.070 0.000 1.055 75 S CB 0.132 63.388 63.200 0.093 0.000 0.868 75 S HN 0.609 nan 8.310 nan 0.000 0.506 76 Y N 1.883 122.271 120.300 0.148 0.000 2.293 76 Y HA 0.015 4.564 4.550 -0.003 0.000 0.291 76 Y C 1.939 177.971 175.900 0.219 0.000 1.137 76 Y CA 0.410 58.599 58.100 0.150 0.000 1.202 76 Y CB -1.131 37.381 38.460 0.086 0.000 0.990 76 Y HN 0.872 nan 8.280 nan 0.000 0.537 77 S N -0.837 115.033 115.700 0.284 0.000 2.745 77 S HA 0.538 5.006 4.470 -0.003 0.000 0.292 77 S C 0.151 174.663 174.600 -0.147 0.000 1.127 77 S CA -0.521 57.747 58.200 0.113 0.000 1.007 77 S CB 1.493 64.742 63.200 0.082 0.000 1.165 77 S HN 0.189 nan 8.310 nan 0.000 0.544 78 T N -0.833 113.582 114.554 -0.231 0.000 2.902 78 T HA 0.694 5.042 4.350 -0.003 0.000 0.283 78 T C -0.330 174.301 174.700 -0.115 0.000 1.009 78 T CA -0.792 61.107 62.100 -0.336 0.000 1.051 78 T CB 0.460 69.166 68.868 -0.269 0.000 0.999 78 T HN 0.637 nan 8.240 nan 0.000 0.474 79 M N 1.889 121.455 119.600 -0.056 0.000 2.530 79 M HA 0.425 4.903 4.480 -0.003 0.000 0.307 79 M C 0.238 176.568 176.300 0.050 0.000 1.161 79 M CA -0.951 54.362 55.300 0.022 0.000 0.903 79 M CB 2.529 35.167 32.600 0.064 0.000 1.711 79 M HN 0.754 nan 8.290 nan 0.000 0.451 80 S N 2.906 118.650 115.700 0.074 0.000 2.516 80 S HA 0.547 5.015 4.470 -0.003 0.000 0.282 80 S C -0.724 173.991 174.600 0.192 0.000 1.286 80 S CA -0.414 57.850 58.200 0.107 0.000 1.066 80 S CB -0.362 62.896 63.200 0.097 0.000 0.884 80 S HN 0.518 nan 8.310 nan 0.000 0.491 81 I N 1.693 122.372 120.570 0.183 0.000 2.752 81 I HA 0.513 4.681 4.170 -0.003 0.000 0.295 81 I C -0.783 175.418 176.117 0.140 0.000 1.219 81 I CA -0.738 60.649 61.300 0.145 0.000 1.030 81 I CB 2.329 40.373 38.000 0.074 0.000 1.259 81 I HN 0.329 nan 8.210 nan 0.000 0.423 82 T N 2.986 117.630 114.554 0.150 0.000 2.788 82 T HA 0.356 4.704 4.350 -0.003 0.000 0.296 82 T C -0.657 174.118 174.700 0.124 0.000 1.009 82 T CA -0.356 61.824 62.100 0.134 0.000 0.949 82 T CB 0.584 69.541 68.868 0.148 0.000 0.946 82 T HN 0.512 nan 8.240 nan 0.000 0.453 83 D N 1.817 122.255 120.400 0.064 0.000 2.345 83 D HA 0.331 4.970 4.640 -0.003 0.000 0.247 83 D C -0.387 175.977 176.300 0.105 0.000 1.108 83 D CA -0.248 53.773 54.000 0.034 0.000 0.894 83 D CB 0.969 41.787 40.800 0.030 0.000 1.203 83 D HN 0.511 nan 8.370 nan 0.000 0.430 84 c N 3.499 122.159 118.600 0.100 0.000 2.397 84 c HA 0.514 5.082 4.570 -0.003 0.000 0.325 84 c C -0.153 174.075 174.090 0.231 0.000 1.201 84 c CA -1.012 55.418 56.329 0.168 0.000 1.377 84 c CB 0.734 43.306 42.510 0.104 0.000 2.038 84 c HN 0.502 nan 8.230 nan 0.000 0.457 85 R N 1.962 122.633 120.500 0.285 0.000 2.686 85 R HA 0.591 4.930 4.340 -0.003 0.000 0.286 85 R C -0.539 175.859 176.300 0.163 0.000 0.969 85 R CA -0.375 55.872 56.100 0.244 0.000 0.898 85 R CB 1.517 31.886 30.300 0.114 0.000 1.183 85 R HN 0.907 nan 8.270 nan 0.000 0.456 86 E N 1.827 121.974 120.200 -0.090 0.000 2.331 86 E HA 0.165 4.514 4.350 -0.003 0.000 0.272 86 E C -0.349 176.137 176.600 -0.190 0.000 1.036 86 E CA -0.654 55.463 56.400 -0.472 0.000 0.864 86 E CB 0.901 30.200 29.700 -0.669 0.000 1.035 86 E HN 0.640 nan 8.360 nan 0.000 0.408 87 T N 0.331 114.779 114.554 -0.176 0.000 2.788 87 T HA 0.252 4.601 4.350 -0.003 0.000 0.287 87 T C 1.340 175.994 174.700 -0.078 0.000 1.007 87 T CA -0.315 61.734 62.100 -0.085 0.000 1.005 87 T CB 1.219 70.049 68.868 -0.063 0.000 1.012 87 T HN 0.596 nan 8.240 nan 0.000 0.530 88 G N 0.331 109.105 108.800 -0.044 0.000 2.432 88 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.219 88 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.219 88 G C 1.554 176.433 174.900 -0.034 0.000 1.135 88 G CA 0.770 45.851 45.100 -0.032 0.000 0.767 88 G HN 0.950 nan 8.290 nan 0.000 0.550 89 S N -0.482 115.196 115.700 -0.036 0.000 2.631 89 S HA 0.299 4.768 4.470 -0.003 0.000 0.217 89 S C 1.020 175.594 174.600 -0.042 0.000 0.958 89 S CA 0.249 58.430 58.200 -0.032 0.000 0.920 89 S CB 0.129 63.315 63.200 -0.024 0.000 0.776 89 S HN 0.189 nan 8.310 nan 0.000 0.517 90 S N 1.665 117.325 115.700 -0.068 0.000 2.564 90 S HA 0.509 4.977 4.470 -0.003 0.000 0.278 90 S C -0.476 174.099 174.600 -0.041 0.000 1.333 90 S CA -0.412 57.736 58.200 -0.087 0.000 1.048 90 S CB 0.571 63.661 63.200 -0.183 0.000 0.900 90 S HN 0.493 nan 8.310 nan 0.000 0.505 91 K N 3.773 124.164 120.400 -0.014 0.000 2.656 91 K HA 0.233 4.552 4.320 -0.003 0.000 0.253 91 K C -1.626 175.004 176.600 0.049 0.000 1.002 91 K CA -0.563 55.739 56.287 0.025 0.000 0.880 91 K CB 0.424 32.930 32.500 0.010 0.000 1.232 91 K HN 0.627 nan 8.250 nan 0.000 0.456 92 Y N 5.513 125.803 120.300 -0.018 0.000 2.810 92 Y HA 0.089 4.638 4.550 -0.001 0.000 0.332 92 Y C -1.542 174.358 175.900 -0.001 0.000 1.243 92 Y CA -0.506 57.593 58.100 -0.002 0.000 1.537 92 Y CB 0.890 39.352 38.460 0.004 0.000 1.265 92 Y HN 0.640 nan 8.280 nan 0.000 0.572 93 P HA 0.040 nan 4.420 nan 0.000 0.245 93 P C -0.828 176.256 177.300 -0.361 0.000 1.206 93 P CA 0.704 63.239 63.100 -0.942 0.000 0.781 93 P CB 0.409 31.641 31.700 -0.780 0.000 0.994 94 N N 0.375 118.976 118.700 -0.166 0.000 3.234 94 N HA 0.096 4.834 4.740 -0.003 0.000 0.272 94 N C -0.574 174.923 175.510 -0.022 0.000 1.254 94 N CA -0.231 52.773 53.050 -0.075 0.000 1.087 94 N CB -0.200 38.251 38.487 -0.060 0.000 1.356 94 N HN 0.056 nan 8.380 nan 0.000 0.511 95 c N 1.361 119.976 118.600 0.025 0.000 2.590 95 c HA 0.340 4.909 4.570 -0.003 0.000 0.411 95 c C 1.263 175.363 174.090 0.017 0.000 1.420 95 c CA -0.735 55.618 56.329 0.040 0.000 1.643 95 c CB -1.414 41.238 42.510 0.235 0.000 2.528 95 c HN 0.560 nan 8.230 nan 0.000 0.606 96 A N 3.916 126.644 122.820 -0.153 0.000 2.318 96 A HA 0.803 5.121 4.320 -0.003 0.000 0.324 96 A C -1.114 176.296 177.584 -0.290 0.000 1.170 96 A CA -0.335 51.648 52.037 -0.090 0.000 0.810 96 A CB 0.568 19.530 19.000 -0.064 0.000 1.198 96 A HN 0.812 nan 8.150 nan 0.000 0.484 97 Y N 0.604 120.923 120.300 0.032 0.000 2.536 97 Y HA 0.507 5.055 4.550 -0.003 0.000 0.347 97 Y C 0.322 176.249 175.900 0.046 0.000 1.000 97 Y CA -0.621 57.505 58.100 0.042 0.000 1.051 97 Y CB 2.170 40.663 38.460 0.054 0.000 1.259 97 Y HN 0.632 nan 8.280 nan 0.000 0.468 98 K N 1.564 122.076 120.400 0.186 0.000 2.213 98 K HA 0.417 4.736 4.320 -0.003 0.000 0.270 98 K C -1.157 175.535 176.600 0.154 0.000 1.002 98 K CA -0.316 56.048 56.287 0.129 0.000 0.868 98 K CB 0.889 33.439 32.500 0.083 0.000 1.093 98 K HN 0.727 nan 8.250 nan 0.000 0.454 99 T N 2.961 117.596 114.554 0.135 0.000 2.744 99 T HA 0.232 4.580 4.350 -0.003 0.000 0.291 99 T C -0.585 174.164 174.700 0.081 0.000 0.957 99 T CA -0.256 61.926 62.100 0.136 0.000 1.002 99 T CB 1.244 70.204 68.868 0.153 0.000 0.919 99 T HN 0.444 nan 8.240 nan 0.000 0.468 100 T N 3.676 118.273 114.554 0.072 0.000 2.812 100 T HA 0.445 4.793 4.350 -0.003 0.000 0.282 100 T C -0.546 174.166 174.700 0.021 0.000 0.990 100 T CA -0.730 61.395 62.100 0.041 0.000 0.960 100 T CB 1.719 70.616 68.868 0.048 0.000 0.948 100 T HN 0.460 nan 8.240 nan 0.000 0.438 101 Q N 2.293 122.087 119.800 -0.011 0.000 2.293 101 Q HA 0.759 5.097 4.340 -0.003 0.000 0.261 101 Q C -1.289 174.704 176.000 -0.012 0.000 0.960 101 Q CA -0.533 55.249 55.803 -0.035 0.000 0.882 101 Q CB 1.240 29.921 28.738 -0.095 0.000 1.275 101 Q HN 0.871 nan 8.270 nan 0.000 0.445 102 A N 3.862 126.687 122.820 0.008 0.000 2.606 102 A HA 0.650 4.968 4.320 -0.003 0.000 0.293 102 A C -1.485 176.113 177.584 0.022 0.000 1.082 102 A CA -0.854 51.192 52.037 0.015 0.000 0.685 102 A CB 1.609 20.627 19.000 0.031 0.000 1.284 102 A HN 0.705 nan 8.150 nan 0.000 0.408 103 N N 1.046 119.753 118.700 0.011 0.000 2.609 103 N HA 0.413 5.151 4.740 -0.003 0.000 0.234 103 N C -0.485 175.019 175.510 -0.010 0.000 1.001 103 N CA -0.233 52.818 53.050 0.002 0.000 0.926 103 N CB 0.194 38.675 38.487 -0.011 0.000 1.130 103 N HN 0.701 nan 8.380 nan 0.000 0.510 104 K N 1.028 121.425 120.400 -0.006 0.000 2.367 104 K HA 0.346 4.665 4.320 -0.003 0.000 0.272 104 K C -0.893 175.663 176.600 -0.074 0.000 1.046 104 K CA -0.757 55.509 56.287 -0.035 0.000 0.895 104 K CB 1.015 33.554 32.500 0.065 0.000 1.512 104 K HN 0.245 nan 8.250 nan 0.000 0.433 105 H N 1.101 120.215 119.070 0.074 0.000 2.764 105 H HA 0.223 4.777 4.556 -0.003 0.000 0.341 105 H C 0.205 175.576 175.328 0.072 0.000 1.072 105 H CA -0.033 56.056 56.048 0.068 0.000 1.444 105 H CB 0.720 30.515 29.762 0.055 0.000 1.458 105 H HN 0.464 nan 8.280 nan 0.000 0.572 106 I N 0.501 121.159 120.570 0.145 0.000 2.488 106 I HA 0.408 4.577 4.170 -0.003 0.000 0.299 106 I C -0.433 175.630 176.117 -0.089 0.000 0.984 106 I CA -0.828 60.516 61.300 0.073 0.000 1.250 106 I CB 1.024 39.124 38.000 0.166 0.000 1.389 106 I HN 0.254 nan 8.210 nan 0.000 0.488 107 I N 6.278 126.664 120.570 -0.307 0.000 2.382 107 I HA 0.391 4.560 4.170 -0.003 0.000 0.286 107 I C -0.101 175.722 176.117 -0.491 0.000 1.002 107 I CA -0.575 60.557 61.300 -0.280 0.000 1.135 107 I CB 1.733 39.620 38.000 -0.189 0.000 1.288 107 I HN 0.557 nan 8.210 nan 0.000 0.448 108 V N 2.985 122.712 119.914 -0.312 0.000 2.769 108 V HA 0.981 5.099 4.120 -0.003 0.000 0.312 108 V C 0.043 176.069 176.094 -0.113 0.000 1.058 108 V CA -0.762 61.371 62.300 -0.278 0.000 0.952 108 V CB 1.657 33.329 31.823 -0.251 0.000 1.019 108 V HN 0.719 nan 8.190 nan 0.000 0.445 109 A N 1.884 124.686 122.820 -0.030 0.000 2.312 109 A HA 0.805 5.123 4.320 -0.003 0.000 0.326 109 A C -0.232 177.300 177.584 -0.088 0.000 1.172 109 A CA -0.394 51.650 52.037 0.012 0.000 0.821 109 A CB 0.845 19.908 19.000 0.105 0.000 1.166 109 A HN 1.155 nan 8.150 nan 0.000 0.493 110 c N 0.881 119.398 118.600 -0.138 0.000 2.561 110 c HA 0.835 5.403 4.570 -0.003 0.000 0.319 110 c C -0.102 173.698 174.090 -0.483 0.000 1.198 110 c CA -0.515 55.512 56.329 -0.504 0.000 1.665 110 c CB 1.092 42.960 42.510 -1.070 0.000 2.258 110 c HN 0.941 nan 8.230 nan 0.000 0.493 111 E N 0.320 120.291 120.200 -0.381 0.000 2.366 111 E HA 0.604 4.952 4.350 -0.003 0.000 0.278 111 E C -0.192 176.468 176.600 0.100 0.000 0.923 111 E CA -0.192 56.207 56.400 -0.002 0.000 0.761 111 E CB 2.388 32.108 29.700 0.033 0.000 1.231 111 E HN 1.280 nan 8.360 nan 0.000 0.443 112 G N 1.976 110.928 108.800 0.253 0.000 2.566 112 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.599 112 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.599 112 G C -1.151 173.853 174.900 0.173 0.000 1.292 112 G CA -0.547 44.647 45.100 0.155 0.000 0.922 112 G HN 0.542 nan 8.290 nan 0.000 0.514 113 N N 1.208 119.959 118.700 0.085 0.000 2.577 113 N HA 0.623 5.361 4.740 -0.003 0.000 0.275 113 N C -1.482 174.051 175.510 0.038 0.000 1.091 113 N CA -0.856 52.228 53.050 0.056 0.000 0.843 113 N CB 1.278 39.780 38.487 0.024 0.000 1.295 113 N HN 0.730 nan 8.380 nan 0.000 0.530 114 P HA 0.066 nan 4.420 nan 0.000 0.269 114 P C -1.086 176.265 177.300 0.085 0.000 1.209 114 P CA -0.094 63.033 63.100 0.046 0.000 0.776 114 P CB 0.500 32.211 31.700 0.019 0.000 0.876 115 Y N 2.115 122.371 120.300 -0.073 0.000 2.585 115 Y HA 0.272 4.820 4.550 -0.003 0.000 0.354 115 Y C -0.226 175.600 175.900 -0.123 0.000 1.024 115 Y CA -0.498 57.545 58.100 -0.095 0.000 1.321 115 Y CB 0.041 38.428 38.460 -0.121 0.000 1.151 115 Y HN 0.079 nan 8.280 nan 0.000 0.525 116 V N 8.683 128.454 119.914 -0.238 0.000 2.667 116 V HA 0.445 4.563 4.120 -0.003 0.000 0.308 116 V C -2.117 173.734 176.094 -0.406 0.000 1.048 116 V CA -2.369 59.772 62.300 -0.264 0.000 0.928 116 V CB 2.165 33.907 31.823 -0.136 0.000 1.004 116 V HN 0.615 nan 8.190 nan 0.000 0.444 117 P HA 0.076 nan 4.420 nan 0.000 0.264 117 P C 0.076 176.996 177.300 -0.633 0.000 1.193 117 P CA 0.527 63.171 63.100 -0.761 0.000 0.763 117 P CB 1.348 32.256 31.700 -1.321 0.000 0.810 118 V N 2.012 121.742 119.914 -0.305 0.000 3.562 118 V HA 0.131 4.249 4.120 -0.003 0.000 0.270 118 V C 0.302 176.576 176.094 0.300 0.000 1.418 118 V CA 0.644 62.960 62.300 0.027 0.000 1.033 118 V CB -0.401 31.413 31.823 -0.014 0.000 0.820 118 V HN 0.752 nan 8.190 nan 0.000 0.441 119 H N -1.266 117.923 119.070 0.197 0.000 3.079 119 H HA 0.443 4.997 4.556 -0.003 0.000 0.356 119 H C -1.852 173.610 175.328 0.224 0.000 1.221 119 H CA -0.748 55.447 56.048 0.246 0.000 1.185 119 H CB 1.572 31.387 29.762 0.089 0.000 1.882 119 H HN -0.029 nan 8.280 nan 0.000 0.543 120 F N 3.655 123.200 119.950 -0.674 0.000 2.415 120 F HA 0.269 4.795 4.527 -0.002 0.000 0.348 120 F C 0.292 175.598 175.800 -0.824 0.000 1.119 120 F CA -0.146 57.464 58.000 -0.649 0.000 1.069 120 F CB 1.470 39.858 39.000 -1.019 0.000 1.124 120 F HN 0.831 nan 8.300 nan 0.000 0.472 121 D N 3.274 123.185 120.400 -0.814 0.000 2.514 121 D HA 0.491 5.129 4.640 -0.003 0.000 0.249 121 D C -0.565 175.657 176.300 -0.130 0.000 1.036 121 D CA 0.677 54.506 54.000 -0.285 0.000 0.911 121 D CB 0.668 41.426 40.800 -0.069 0.000 1.145 121 D HN 0.637 nan 8.370 nan 0.000 0.495 122 A N -0.771 121.883 122.820 -0.277 0.000 2.549 122 A HA 0.584 4.902 4.320 -0.003 0.000 0.291 122 A C -1.389 176.211 177.584 0.025 0.000 1.034 122 A CA -0.437 51.603 52.037 0.005 0.000 0.655 122 A CB 0.840 19.836 19.000 -0.006 0.000 1.299 122 A HN 0.155 nan 8.150 nan 0.000 0.427 123 S N -0.825 114.973 115.700 0.163 0.000 2.632 123 S HA 0.937 5.405 4.470 -0.003 0.000 0.289 123 S C -0.628 174.048 174.600 0.127 0.000 1.115 123 S CA -0.295 58.008 58.200 0.172 0.000 0.889 123 S CB 1.534 64.884 63.200 0.251 0.000 1.116 123 S HN 2.305 nan 8.310 nan 0.000 0.486 124 V N 0.000 120.002 119.914 0.147 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.377 62.300 0.129 0.000 1.235 124 V CB 0.000 31.866 31.823 0.071 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556