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 2uxc_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 0.000 176.504 176.600 -0.160 0.000 1.382 2 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 2 E CB 0.000 29.635 29.700 -0.109 0.000 0.812 3 Q N -0.831 118.715 119.800 -0.423 0.000 2.456 3 Q HA 0.588 4.928 4.340 -0.000 0.000 0.284 3 Q C -1.795 173.769 176.000 -0.726 0.000 1.061 3 Q CA -0.666 54.951 55.803 -0.310 0.000 0.799 3 Q CB 2.426 31.134 28.738 -0.049 0.000 1.445 3 Q HN 0.197 nan 8.270 nan 0.000 0.411 4 Y N 0.008 120.486 120.300 0.297 0.000 2.513 4 Y HA 0.477 5.027 4.550 -0.000 0.000 0.340 4 Y C -1.427 174.633 175.900 0.267 0.000 1.055 4 Y CA -0.815 57.448 58.100 0.270 0.000 1.020 4 Y CB 1.685 40.293 38.460 0.248 0.000 1.301 4 Y HN 0.598 nan 8.280 nan 0.000 0.453 5 Y N 0.556 120.971 120.300 0.193 0.000 2.536 5 Y HA 0.882 5.432 4.550 -0.000 0.000 0.347 5 Y C -0.575 175.304 175.900 -0.035 0.000 1.000 5 Y CA -1.058 57.032 58.100 -0.016 0.000 1.051 5 Y CB 2.534 40.967 38.460 -0.045 0.000 1.259 5 Y HN 0.729 nan 8.280 nan 0.000 0.468 6 G N 2.484 110.660 108.800 -1.041 0.000 2.728 6 G HA2 0.382 4.342 3.960 -0.000 0.000 0.294 6 G HA3 0.382 4.342 3.960 -0.000 0.000 0.294 6 G C -0.535 173.788 174.900 -0.961 0.000 1.398 6 G CA -0.302 44.393 45.100 -0.674 0.000 1.183 6 G HN 0.682 nan 8.290 nan 0.000 0.578 7 T N 0.844 115.045 114.554 -0.588 0.000 2.645 7 T HA 0.438 4.788 4.350 -0.000 0.000 0.233 7 T C 1.288 175.851 174.700 -0.228 0.000 1.158 7 T CA 1.652 63.544 62.100 -0.346 0.000 1.610 7 T CB -0.663 68.183 68.868 -0.036 0.000 1.059 7 T HN 2.219 nan 8.240 nan 0.000 0.395 8 G N 1.119 109.852 108.800 -0.111 0.000 3.434 8 G HA2 0.042 4.002 3.960 -0.000 0.000 0.686 8 G HA3 0.042 4.002 3.960 -0.000 0.000 0.686 8 G C -0.899 173.981 174.900 -0.033 0.000 1.099 8 G CA -0.857 44.201 45.100 -0.071 0.000 0.931 8 G HN 0.527 nan 8.290 nan 0.000 0.520 9 R N 0.328 120.821 120.500 -0.012 0.000 2.795 9 R HA 0.889 5.229 4.340 -0.000 0.000 0.275 9 R C -0.240 176.063 176.300 0.006 0.000 0.981 9 R CA -1.148 54.953 56.100 0.002 0.000 0.917 9 R CB 2.215 32.519 30.300 0.007 0.000 1.202 9 R HN 0.739 nan 8.270 nan 0.000 0.469 10 R N 0.852 121.357 120.500 0.010 0.000 2.604 10 R HA 0.127 4.467 4.340 -0.000 0.000 0.261 10 R C -1.367 174.938 176.300 0.009 0.000 1.080 10 R CA -0.839 55.266 56.100 0.008 0.000 0.917 10 R CB 0.749 31.054 30.300 0.008 0.000 1.252 10 R HN 0.578 nan 8.270 nan 0.000 0.456 11 K N 2.926 123.329 120.400 0.005 0.000 3.034 11 K HA -0.310 4.010 4.320 -0.000 0.000 0.255 11 K C -0.901 175.706 176.600 0.010 0.000 0.903 11 K CA 1.869 58.159 56.287 0.005 0.000 0.667 11 K CB -0.937 31.563 32.500 0.001 0.000 1.335 11 K HN 0.837 nan 8.250 nan 0.000 0.479 12 E N -2.504 117.704 120.200 0.012 0.000 2.271 12 E HA -0.209 4.141 4.350 -0.000 0.000 0.215 12 E C -1.347 175.267 176.600 0.023 0.000 1.256 12 E CA 0.560 56.970 56.400 0.017 0.000 0.678 12 E CB -1.375 28.334 29.700 0.016 0.000 1.187 12 E HN 0.644 nan 8.360 nan 0.000 0.392 13 A N 1.300 124.135 122.820 0.025 0.000 2.511 13 A HA 0.520 4.840 4.320 -0.000 0.000 0.292 13 A C -0.603 176.998 177.584 0.028 0.000 1.045 13 A CA -0.286 51.770 52.037 0.033 0.000 0.870 13 A CB 1.383 20.409 19.000 0.042 0.000 1.361 13 A HN 0.187 nan 8.150 nan 0.000 0.396 14 V N 0.904 120.834 119.914 0.028 0.000 2.716 14 V HA 0.870 4.990 4.120 -0.000 0.000 0.304 14 V C 0.663 176.764 176.094 0.012 0.000 1.053 14 V CA 0.098 62.410 62.300 0.020 0.000 0.984 14 V CB 1.614 33.455 31.823 0.029 0.000 1.021 14 V HN 1.653 nan 8.190 nan 0.000 0.467 15 A N 3.807 126.619 122.820 -0.012 0.000 2.422 15 A HA 0.766 5.086 4.320 -0.000 0.000 0.302 15 A C -0.550 176.976 177.584 -0.096 0.000 1.041 15 A CA -0.875 51.139 52.037 -0.038 0.000 0.708 15 A CB 1.378 20.360 19.000 -0.030 0.000 1.257 15 A HN 0.797 nan 8.150 nan 0.000 0.414 16 R N 1.388 121.831 120.500 -0.094 0.000 2.229 16 R HA 0.549 4.889 4.340 -0.000 0.000 0.332 16 R C -1.200 174.882 176.300 -0.364 0.000 0.989 16 R CA -0.486 55.517 56.100 -0.163 0.000 0.842 16 R CB 1.659 32.018 30.300 0.099 0.000 1.119 16 R HN 0.397 nan 8.270 nan 0.000 0.456 17 V N 4.879 124.382 119.914 -0.685 0.000 2.448 17 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 17 V C -0.781 174.945 176.094 -0.614 0.000 1.025 17 V CA -0.650 61.348 62.300 -0.503 0.000 0.859 17 V CB 1.234 32.830 31.823 -0.379 0.000 0.988 17 V HN 0.571 nan 8.190 nan 0.000 0.431 18 F N 4.961 124.962 119.950 0.085 0.000 2.496 18 F HA 0.561 5.088 4.527 -0.000 0.000 0.341 18 F C -0.142 175.755 175.800 0.162 0.000 1.134 18 F CA -0.558 57.558 58.000 0.194 0.000 0.968 18 F CB 1.446 40.623 39.000 0.296 0.000 1.205 18 F HN 0.174 nan 8.300 nan 0.000 0.436 19 L N 5.046 126.460 121.223 0.319 0.000 2.257 19 L HA 0.601 4.941 4.340 -0.000 0.000 0.290 19 L C -0.321 176.858 176.870 0.515 0.000 1.044 19 L CA -0.579 54.444 54.840 0.305 0.000 0.810 19 L CB 1.220 43.279 42.059 0.001 0.000 1.193 19 L HN 0.601 nan 8.230 nan 0.000 0.425 20 R N 3.663 124.409 120.500 0.410 0.000 2.494 20 R HA 0.471 4.811 4.340 -0.000 0.000 0.305 20 R C -2.540 173.885 176.300 0.208 0.000 0.959 20 R CA -1.967 54.312 56.100 0.299 0.000 0.864 20 R CB 1.548 31.946 30.300 0.164 0.000 1.159 20 R HN 0.284 nan 8.270 nan 0.000 0.446 21 P HA 0.036 nan 4.420 nan 0.000 0.267 21 P C 0.117 177.378 177.300 -0.065 0.000 1.195 21 P CA 0.611 63.623 63.100 -0.146 0.000 0.773 21 P CB 0.649 32.289 31.700 -0.099 0.000 0.837 22 G N 0.447 109.183 108.800 -0.107 0.000 2.278 22 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.265 22 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.265 22 G C 0.351 175.233 174.900 -0.030 0.000 1.329 22 G CA -0.006 45.068 45.100 -0.043 0.000 1.017 22 G HN 0.547 nan 8.290 nan 0.000 0.472 23 N N -0.628 118.070 118.700 -0.003 0.000 2.053 23 N HA 0.281 5.021 4.740 -0.000 0.000 0.187 23 N C 1.643 177.165 175.510 0.020 0.000 1.089 23 N CA 2.233 55.286 53.050 0.004 0.000 0.888 23 N CB -0.001 38.492 38.487 0.009 0.000 1.047 23 N HN 1.454 nan 8.380 nan 0.000 0.434 24 G N -0.427 108.390 108.800 0.027 0.000 4.449 24 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.195 24 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.195 24 G C -1.053 173.856 174.900 0.015 0.000 0.806 24 G CA -0.464 44.651 45.100 0.026 0.000 0.774 24 G HN 0.532 nan 8.290 nan 0.000 0.508 25 K N 1.252 121.671 120.400 0.031 0.000 2.405 25 K HA 0.288 4.608 4.320 -0.000 0.000 0.273 25 K C -0.440 176.191 176.600 0.052 0.000 1.116 25 K CA -0.012 56.299 56.287 0.040 0.000 1.155 25 K CB 0.978 33.507 32.500 0.047 0.000 0.858 25 K HN -0.048 nan 8.250 nan 0.000 0.477 26 V N 4.068 124.004 119.914 0.037 0.000 2.350 26 V HA 0.120 4.240 4.120 -0.000 0.000 0.276 26 V C 0.454 176.601 176.094 0.089 0.000 1.028 26 V CA -0.720 61.605 62.300 0.042 0.000 0.860 26 V CB 1.091 32.877 31.823 -0.061 0.000 0.990 26 V HN 0.917 nan 8.190 nan 0.000 0.453 27 T N 1.862 116.476 114.554 0.102 0.000 3.355 27 T HA 0.437 4.787 4.350 -0.000 0.000 0.376 27 T C -0.329 174.347 174.700 -0.039 0.000 1.683 27 T CA -0.501 61.654 62.100 0.090 0.000 1.269 27 T CB 0.305 69.309 68.868 0.226 0.000 1.158 27 T HN 0.225 nan 8.240 nan 0.000 0.703 28 V N 3.837 123.694 119.914 -0.094 0.000 2.439 28 V HA 0.173 4.293 4.120 -0.000 0.000 0.271 28 V C 0.583 176.472 176.094 -0.341 0.000 1.040 28 V CA -0.392 61.753 62.300 -0.257 0.000 1.002 28 V CB -0.561 31.057 31.823 -0.340 0.000 1.000 28 V HN 0.989 nan 8.190 nan 0.000 0.477 29 N N 4.776 123.273 118.700 -0.338 0.000 2.727 29 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 29 N C 0.944 176.388 175.510 -0.110 0.000 1.048 29 N CA 1.659 54.558 53.050 -0.252 0.000 0.714 29 N CB -1.083 37.165 38.487 -0.399 0.000 0.959 29 N HN 1.310 nan 8.380 nan 0.000 0.544 30 G N -1.078 107.705 108.800 -0.028 0.000 4.951 30 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.295 30 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.295 30 G C -0.032 174.883 174.900 0.025 0.000 1.540 30 G CA 0.297 45.430 45.100 0.055 0.000 1.044 30 G HN 0.612 nan 8.290 nan 0.000 0.731 31 Q N 1.585 121.387 119.800 0.004 0.000 2.506 31 Q HA 0.176 4.516 4.340 -0.000 0.000 0.384 31 Q C 0.320 176.327 176.000 0.012 0.000 1.368 31 Q CA 1.254 57.064 55.803 0.012 0.000 1.067 31 Q CB 0.151 28.903 28.738 0.023 0.000 1.245 31 Q HN 0.711 nan 8.270 nan 0.000 0.468 32 D N -0.870 119.550 120.400 0.032 0.000 2.344 32 D HA -0.007 4.633 4.640 -0.000 0.000 0.244 32 D C 0.124 176.465 176.300 0.067 0.000 1.134 32 D CA -0.242 53.797 54.000 0.066 0.000 0.930 32 D CB 0.497 41.340 40.800 0.072 0.000 1.175 32 D HN 0.393 nan 8.370 nan 0.000 0.437 33 F N 2.109 122.023 119.950 -0.061 0.000 2.043 33 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 33 F C 1.837 177.602 175.800 -0.058 0.000 1.118 33 F CA 1.742 59.686 58.000 -0.093 0.000 1.202 33 F CB -0.418 38.598 39.000 0.027 0.000 0.965 33 F HN 0.466 nan 8.300 nan 0.000 0.482 34 N N 0.300 119.086 118.700 0.143 0.000 2.585 34 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 34 N C 1.578 177.087 175.510 -0.002 0.000 1.102 34 N CA 1.051 54.138 53.050 0.062 0.000 0.920 34 N CB -0.209 38.348 38.487 0.115 0.000 0.963 34 N HN 0.487 nan 8.380 nan 0.000 0.447 35 E N 0.378 120.564 120.200 -0.025 0.000 2.045 35 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 35 E C 1.668 178.230 176.600 -0.063 0.000 0.968 35 E CA 0.584 56.971 56.400 -0.021 0.000 0.813 35 E CB -0.426 29.279 29.700 0.008 0.000 0.780 35 E HN 0.229 nan 8.360 nan 0.000 0.455 36 Y N -0.271 119.844 120.300 -0.309 0.000 2.352 36 Y HA 0.042 4.592 4.550 -0.000 0.000 0.292 36 Y C 0.363 176.085 175.900 -0.297 0.000 1.136 36 Y CA 1.123 58.985 58.100 -0.396 0.000 1.227 36 Y CB 0.172 38.235 38.460 -0.661 0.000 0.991 36 Y HN 0.028 nan 8.280 nan 0.000 0.545 37 F N 0.669 120.499 119.950 -0.199 0.000 2.848 37 F HA 0.210 4.737 4.527 -0.000 0.000 0.321 37 F C 0.539 176.223 175.800 -0.194 0.000 1.281 37 F CA -0.856 56.976 58.000 -0.280 0.000 1.209 37 F CB 0.050 38.788 39.000 -0.437 0.000 1.152 37 F HN -0.244 nan 8.300 nan 0.000 0.521 38 Q N 1.905 121.699 119.800 -0.010 0.000 2.371 38 Q HA 0.066 4.406 4.340 -0.000 0.000 0.254 38 Q C 0.835 176.828 176.000 -0.012 0.000 1.264 38 Q CA 0.400 56.193 55.803 -0.017 0.000 0.904 38 Q CB 0.369 29.084 28.738 -0.038 0.000 1.507 38 Q HN 0.833 nan 8.270 nan 0.000 0.495 39 G N 3.861 112.662 108.800 0.001 0.000 2.385 39 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.294 39 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.294 39 G C -0.255 174.631 174.900 -0.022 0.000 1.070 39 G CA -0.072 45.024 45.100 -0.006 0.000 1.172 39 G HN 0.555 nan 8.290 nan 0.000 0.516 40 L N 0.553 121.757 121.223 -0.031 0.000 2.442 40 L HA 0.242 4.582 4.340 -0.000 0.000 0.261 40 L C 1.754 178.586 176.870 -0.065 0.000 1.000 40 L CA -1.262 53.539 54.840 -0.065 0.000 0.882 40 L CB 1.509 43.498 42.059 -0.116 0.000 1.207 40 L HN 0.025 nan 8.230 nan 0.000 0.443 41 V N 1.116 121.005 119.914 -0.040 0.000 2.592 41 V HA -0.325 3.795 4.120 -0.000 0.000 0.262 41 V C 2.529 178.600 176.094 -0.037 0.000 1.108 41 V CA 1.745 64.029 62.300 -0.025 0.000 1.121 41 V CB -0.939 30.872 31.823 -0.019 0.000 0.689 41 V HN 0.757 nan 8.190 nan 0.000 0.479 42 R N 0.113 120.566 120.500 -0.079 0.000 2.155 42 R HA -0.116 4.224 4.340 -0.000 0.000 0.215 42 R C 2.430 178.662 176.300 -0.114 0.000 1.123 42 R CA 1.613 57.650 56.100 -0.105 0.000 0.882 42 R CB -1.358 28.843 30.300 -0.165 0.000 0.789 42 R HN 0.469 nan 8.270 nan 0.000 0.452 43 A N 0.717 123.376 122.820 -0.267 0.000 1.698 43 A HA -0.371 3.949 4.320 -0.000 0.000 0.315 43 A C 2.310 179.959 177.584 0.108 0.000 3.574 43 A CA 3.755 55.605 52.037 -0.312 0.000 0.952 43 A CB -1.718 17.054 19.000 -0.380 0.000 0.759 43 A HN 0.258 nan 8.150 nan 0.000 0.516 44 V N -0.790 119.246 119.914 0.203 0.000 2.295 44 V HA -0.436 3.684 4.120 -0.000 0.000 0.261 44 V C 2.922 179.113 176.094 0.162 0.000 1.097 44 V CA 3.822 66.266 62.300 0.240 0.000 1.100 44 V CB -1.850 30.047 31.823 0.124 0.000 0.737 44 V HN 1.166 nan 8.190 nan 0.000 0.458 45 A N -0.021 122.857 122.820 0.097 0.000 1.903 45 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 45 A C 2.421 180.049 177.584 0.072 0.000 1.191 45 A CA 2.923 55.005 52.037 0.076 0.000 0.638 45 A CB -1.038 17.997 19.000 0.059 0.000 0.823 45 A HN 0.954 nan 8.150 nan 0.000 0.451 46 A N -0.799 122.091 122.820 0.117 0.000 2.148 46 A HA -0.055 4.265 4.320 -0.000 0.000 0.222 46 A C 1.831 179.419 177.584 0.006 0.000 1.161 46 A CA 1.632 53.739 52.037 0.117 0.000 0.662 46 A CB -0.575 18.596 19.000 0.285 0.000 0.799 46 A HN 0.561 nan 8.150 nan 0.000 0.466 47 L N -1.606 119.594 121.223 -0.038 0.000 2.640 47 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 47 L C 1.916 178.666 176.870 -0.201 0.000 1.123 47 L CA 0.312 55.048 54.840 -0.173 0.000 0.900 47 L CB -0.026 41.894 42.059 -0.233 0.000 1.146 47 L HN 0.230 nan 8.230 nan 0.000 0.484 48 E N 1.795 121.884 120.200 -0.185 0.000 2.204 48 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 48 E C -0.611 175.634 176.600 -0.592 0.000 0.990 48 E CA 1.246 57.493 56.400 -0.256 0.000 0.821 48 E CB -0.754 28.902 29.700 -0.074 0.000 0.750 48 E HN 0.305 nan 8.360 nan 0.000 0.477 49 P HA -0.147 nan 4.420 nan 0.000 0.217 49 P C 1.372 178.359 177.300 -0.522 0.000 1.150 49 P CA 1.094 63.660 63.100 -0.891 0.000 0.832 49 P CB 0.026 31.339 31.700 -0.645 0.000 0.787 50 L N -0.334 120.656 121.223 -0.387 0.000 1.988 50 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 50 L C 3.012 179.740 176.870 -0.236 0.000 1.071 50 L CA 1.528 56.190 54.840 -0.298 0.000 0.744 50 L CB -0.907 41.013 42.059 -0.233 0.000 0.893 50 L HN -0.171 nan 8.230 nan 0.000 0.433 51 R N 0.209 120.590 120.500 -0.199 0.000 2.170 51 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 51 R C 2.332 178.548 176.300 -0.140 0.000 1.145 51 R CA 1.222 57.242 56.100 -0.134 0.000 0.984 51 R CB -0.576 29.664 30.300 -0.100 0.000 0.869 51 R HN 0.391 nan 8.270 nan 0.000 0.455 52 A N 0.850 123.546 122.820 -0.207 0.000 2.019 52 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 52 A C 1.903 179.381 177.584 -0.176 0.000 1.164 52 A CA 1.604 53.545 52.037 -0.160 0.000 0.644 52 A CB -0.117 18.745 19.000 -0.229 0.000 0.805 52 A HN 0.259 nan 8.150 nan 0.000 0.449 53 V N -5.083 114.675 119.914 -0.260 0.000 3.085 53 V HA 0.280 4.400 4.120 -0.000 0.000 0.345 53 V C 0.052 176.038 176.094 -0.179 0.000 1.397 53 V CA 0.339 62.441 62.300 -0.329 0.000 1.165 53 V CB -0.334 31.028 31.823 -0.768 0.000 1.153 53 V HN 0.407 nan 8.190 nan 0.000 0.495 54 D N -0.263 120.073 120.400 -0.107 0.000 3.006 54 D HA -0.275 4.365 4.640 -0.000 0.000 0.208 54 D C 1.283 177.576 176.300 -0.012 0.000 1.116 54 D CA 1.619 55.593 54.000 -0.044 0.000 0.998 54 D CB -1.035 39.757 40.800 -0.013 0.000 1.124 54 D HN 0.852 nan 8.370 nan 0.000 0.413 55 A N 0.331 123.143 122.820 -0.013 0.000 3.488 55 A HA 0.379 4.699 4.320 -0.000 0.000 0.147 55 A C 1.987 179.601 177.584 0.049 0.000 1.216 55 A CA 1.535 53.624 52.037 0.087 0.000 0.998 55 A CB -0.417 18.693 19.000 0.183 0.000 1.066 55 A HN 0.632 nan 8.150 nan 0.000 0.548 56 L N -3.662 117.600 121.223 0.064 0.000 3.246 56 L HA -0.221 4.119 4.340 -0.000 0.000 0.368 56 L C 1.184 178.084 176.870 0.051 0.000 3.893 56 L CA 1.334 56.182 54.840 0.013 0.000 1.714 56 L CB -1.441 40.596 42.059 -0.037 0.000 3.108 56 L HN 0.954 nan 8.230 nan 0.000 0.819 57 G N -0.305 108.517 108.800 0.037 0.000 3.636 57 G HA2 0.470 4.430 3.960 -0.000 0.000 0.260 57 G HA3 0.470 4.430 3.960 -0.000 0.000 0.260 57 G C 0.698 175.603 174.900 0.007 0.000 1.014 57 G CA 0.091 45.202 45.100 0.019 0.000 1.797 57 G HN 0.374 nan 8.290 nan 0.000 0.637 58 R N -0.523 119.989 120.500 0.019 0.000 2.834 58 R HA 0.100 4.440 4.340 -0.000 0.000 0.129 58 R C -0.647 175.451 176.300 -0.336 0.000 0.870 58 R CA 0.295 56.297 56.100 -0.164 0.000 1.989 58 R CB 0.471 30.662 30.300 -0.181 0.000 1.647 58 R HN 0.334 nan 8.270 nan 0.000 0.512 59 F N 1.438 121.351 119.950 -0.063 0.000 2.546 59 F HA 0.477 5.004 4.527 -0.000 0.000 0.320 59 F C 0.324 176.109 175.800 -0.025 0.000 1.076 59 F CA -1.014 56.958 58.000 -0.047 0.000 0.928 59 F CB 1.303 40.256 39.000 -0.079 0.000 1.189 59 F HN -0.346 nan 8.300 nan 0.000 0.465 60 D N 0.863 121.379 120.400 0.193 0.000 2.268 60 D HA 0.685 5.325 4.640 -0.000 0.000 0.249 60 D C -0.924 175.474 176.300 0.164 0.000 1.008 60 D CA -0.272 53.803 54.000 0.126 0.000 0.939 60 D CB 2.224 43.080 40.800 0.094 0.000 1.170 60 D HN 0.628 nan 8.370 nan 0.000 0.468 61 A N 1.571 124.469 122.820 0.129 0.000 2.381 61 A HA 0.347 4.667 4.320 -0.000 0.000 0.299 61 A C -1.678 176.031 177.584 0.209 0.000 1.049 61 A CA -0.679 51.451 52.037 0.155 0.000 0.715 61 A CB 0.967 19.998 19.000 0.051 0.000 1.222 61 A HN 0.477 nan 8.150 nan 0.000 0.428 62 Y N 3.530 123.931 120.300 0.169 0.000 2.341 62 Y HA 0.718 5.268 4.550 -0.000 0.000 0.340 62 Y C -0.746 175.325 175.900 0.285 0.000 0.997 62 Y CA -0.994 57.213 58.100 0.179 0.000 1.149 62 Y CB 0.590 39.130 38.460 0.133 0.000 1.171 62 Y HN 0.542 nan 8.280 nan 0.000 0.494 63 I N 5.734 126.107 120.570 -0.328 0.000 2.608 63 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 63 I C -0.455 175.410 176.117 -0.421 0.000 1.049 63 I CA -0.695 60.439 61.300 -0.276 0.000 1.063 63 I CB 2.510 40.443 38.000 -0.112 0.000 1.248 63 I HN 0.497 nan 8.210 nan 0.000 0.424 64 T N 4.269 118.666 114.554 -0.262 0.000 2.932 64 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 64 T C -1.062 173.563 174.700 -0.125 0.000 1.039 64 T CA -0.715 61.266 62.100 -0.197 0.000 1.024 64 T CB 2.551 71.383 68.868 -0.059 0.000 1.090 64 T HN 0.373 nan 8.240 nan 0.000 0.496 65 V N 1.498 121.341 119.914 -0.119 0.000 2.966 65 V HA 0.735 4.855 4.120 -0.000 0.000 0.288 65 V C -1.764 174.312 176.094 -0.030 0.000 1.380 65 V CA -0.654 61.609 62.300 -0.062 0.000 0.966 65 V CB 2.055 33.845 31.823 -0.054 0.000 1.115 65 V HN 0.879 nan 8.190 nan 0.000 0.436 66 R N 3.967 124.477 120.500 0.017 0.000 2.604 66 R HA 0.681 5.021 4.340 -0.000 0.000 0.270 66 R C -0.504 175.824 176.300 0.048 0.000 1.052 66 R CA 0.280 56.402 56.100 0.037 0.000 0.902 66 R CB 2.073 32.391 30.300 0.030 0.000 1.233 66 R HN 2.228 nan 8.270 nan 0.000 0.455 67 G N 1.292 110.126 108.800 0.057 0.000 3.067 67 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 67 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 67 G C 0.261 175.194 174.900 0.055 0.000 1.119 67 G CA -0.252 44.878 45.100 0.050 0.000 0.790 67 G HN 1.447 nan 8.290 nan 0.000 0.605 68 G N 0.575 109.403 108.800 0.046 0.000 2.520 68 G HA2 0.520 4.480 3.960 -0.000 0.000 0.248 68 G HA3 0.520 4.480 3.960 -0.000 0.000 0.248 68 G C 1.110 176.037 174.900 0.045 0.000 1.161 68 G CA 1.150 46.274 45.100 0.040 0.000 0.946 68 G HN 2.831 nan 8.290 nan 0.000 0.565 69 G N -1.316 107.510 108.800 0.043 0.000 2.619 69 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 69 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 69 G C 0.452 175.381 174.900 0.047 0.000 1.334 69 G CA 0.540 45.661 45.100 0.034 0.000 0.934 69 G HN 0.702 nan 8.290 nan 0.000 0.476 70 K N 0.158 120.580 120.400 0.037 0.000 2.127 70 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 70 K C 2.591 179.142 176.600 -0.081 0.000 1.047 70 K CA 1.792 58.108 56.287 0.049 0.000 0.927 70 K CB -0.019 32.466 32.500 -0.024 0.000 0.716 70 K HN 0.366 nan 8.250 nan 0.000 0.450 71 S N -0.051 115.590 115.700 -0.097 0.000 2.387 71 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 71 S C 1.994 176.548 174.600 -0.076 0.000 1.026 71 S CA 1.189 59.312 58.200 -0.128 0.000 0.972 71 S CB -0.288 62.855 63.200 -0.094 0.000 0.814 71 S HN 0.483 nan 8.310 nan 0.000 0.477 72 G N 0.849 109.633 108.800 -0.028 0.000 2.453 72 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 72 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 72 G C 1.364 176.273 174.900 0.014 0.000 1.201 72 G CA 0.821 45.919 45.100 -0.003 0.000 0.784 72 G HN 0.599 nan 8.290 nan 0.000 0.545 73 Q N 0.001 119.833 119.800 0.054 0.000 2.096 73 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 73 Q C 2.618 178.674 176.000 0.092 0.000 0.993 73 Q CA 1.420 57.291 55.803 0.115 0.000 0.862 73 Q CB -0.364 28.522 28.738 0.248 0.000 0.915 73 Q HN 0.543 nan 8.270 nan 0.000 0.416 74 I N 1.161 121.710 120.570 -0.035 0.000 2.118 74 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 74 I C 1.920 178.028 176.117 -0.015 0.000 1.070 74 I CA 1.362 62.577 61.300 -0.142 0.000 1.327 74 I CB -0.466 37.318 38.000 -0.360 0.000 1.034 74 I HN 0.244 nan 8.210 nan 0.000 0.405 75 D N 0.919 121.308 120.400 -0.018 0.000 2.097 75 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 75 D C 2.256 178.572 176.300 0.027 0.000 0.989 75 D CA 1.644 55.651 54.000 0.011 0.000 0.827 75 D CB -0.137 40.664 40.800 0.002 0.000 0.966 75 D HN 0.371 nan 8.370 nan 0.000 0.456 76 A N 1.433 124.267 122.820 0.024 0.000 1.884 76 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 76 A C 2.408 179.996 177.584 0.008 0.000 1.197 76 A CA 1.321 53.368 52.037 0.016 0.000 0.637 76 A CB -0.958 18.055 19.000 0.022 0.000 0.827 76 A HN 0.217 nan 8.150 nan 0.000 0.450 77 I N -0.541 120.053 120.570 0.040 0.000 2.118 77 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 77 I C 2.606 178.721 176.117 -0.003 0.000 1.070 77 I CA 2.003 63.325 61.300 0.037 0.000 1.327 77 I CB -0.368 37.727 38.000 0.157 0.000 1.034 77 I HN 0.387 nan 8.210 nan 0.000 0.405 78 K N 0.975 121.390 120.400 0.025 0.000 2.144 78 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 78 K C 2.133 178.734 176.600 0.001 0.000 1.047 78 K CA 1.736 58.032 56.287 0.015 0.000 0.927 78 K CB -0.220 32.335 32.500 0.091 0.000 0.716 78 K HN 0.359 nan 8.250 nan 0.000 0.454 79 L N -0.399 120.828 121.223 0.006 0.000 2.049 79 L HA -0.077 4.263 4.340 -0.000 0.000 0.203 79 L C 2.400 179.225 176.870 -0.074 0.000 1.074 79 L CA 1.469 56.304 54.840 -0.007 0.000 0.749 79 L CB -0.965 41.090 42.059 -0.007 0.000 0.907 79 L HN 0.367 nan 8.230 nan 0.000 0.439 80 G N 0.684 109.416 108.800 -0.114 0.000 2.679 80 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 80 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 80 G C 1.463 176.237 174.900 -0.210 0.000 1.267 80 G CA 1.271 46.246 45.100 -0.208 0.000 0.799 80 G HN 0.389 nan 8.290 nan 0.000 0.606 81 I N 1.544 122.001 120.570 -0.188 0.000 2.290 81 I HA -0.331 3.838 4.170 -0.000 0.000 0.253 81 I C 3.121 179.105 176.117 -0.222 0.000 1.112 81 I CA 1.299 62.470 61.300 -0.215 0.000 1.377 81 I CB -0.191 37.683 38.000 -0.210 0.000 1.060 81 I HN 0.311 nan 8.210 nan 0.000 0.428 82 A N 0.064 122.778 122.820 -0.176 0.000 1.975 82 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 82 A C 2.376 179.915 177.584 -0.074 0.000 1.170 82 A CA 0.621 52.575 52.037 -0.138 0.000 0.656 82 A CB -0.269 18.681 19.000 -0.082 0.000 0.821 82 A HN 0.259 nan 8.150 nan 0.000 0.449 83 R N -0.416 120.033 120.500 -0.086 0.000 2.057 83 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 83 R C 2.521 178.787 176.300 -0.057 0.000 1.136 83 R CA 1.214 57.276 56.100 -0.065 0.000 0.952 83 R CB -0.392 29.848 30.300 -0.100 0.000 0.848 83 R HN 0.469 nan 8.270 nan 0.000 0.430 84 A N 1.106 123.854 122.820 -0.120 0.000 1.902 84 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 84 A C 2.030 179.621 177.584 0.010 0.000 1.181 84 A CA 1.109 53.115 52.037 -0.053 0.000 0.623 84 A CB -0.512 18.415 19.000 -0.123 0.000 0.818 84 A HN 0.241 nan 8.150 nan 0.000 0.443 85 L N -0.216 120.961 121.223 -0.077 0.000 2.191 85 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 85 L C 2.245 179.229 176.870 0.191 0.000 1.103 85 L CA 1.578 56.396 54.840 -0.036 0.000 0.769 85 L CB -0.257 41.721 42.059 -0.136 0.000 0.908 85 L HN 0.172 nan 8.230 nan 0.000 0.438 86 V N -1.090 118.895 119.914 0.118 0.000 2.535 86 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 86 V C 2.370 178.506 176.094 0.070 0.000 1.045 86 V CA 1.514 63.887 62.300 0.122 0.000 1.058 86 V CB -0.330 31.544 31.823 0.085 0.000 0.689 86 V HN 0.577 nan 8.190 nan 0.000 0.461 87 Q N -0.117 119.738 119.800 0.091 0.000 1.993 87 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 87 Q C 2.330 178.391 176.000 0.102 0.000 0.984 87 Q CA 2.510 58.381 55.803 0.113 0.000 0.837 87 Q CB -0.467 28.378 28.738 0.180 0.000 0.902 87 Q HN 0.693 nan 8.270 nan 0.000 0.423 88 Y N 1.324 121.610 120.300 -0.024 0.000 2.062 88 Y HA -0.285 4.265 4.550 -0.000 0.000 0.273 88 Y C 0.248 175.984 175.900 -0.273 0.000 1.206 88 Y CA 2.025 59.920 58.100 -0.342 0.000 1.125 88 Y CB -0.134 37.852 38.460 -0.789 0.000 0.951 88 Y HN 0.248 nan 8.280 nan 0.000 0.501 89 N N -0.095 118.310 118.700 -0.491 0.000 2.533 89 N HA 0.236 4.976 4.740 -0.000 0.000 0.289 89 N C -2.355 172.977 175.510 -0.297 0.000 1.103 89 N CA -2.380 50.274 53.050 -0.660 0.000 0.877 89 N CB 1.687 39.458 38.487 -1.193 0.000 1.419 89 N HN -0.018 nan 8.380 nan 0.000 0.517 90 P HA -0.035 nan 4.420 nan 0.000 0.225 90 P C -0.137 177.153 177.300 -0.016 0.000 1.148 90 P CA 0.959 64.025 63.100 -0.055 0.000 0.779 90 P CB 0.491 32.161 31.700 -0.049 0.000 0.780 91 D N -1.393 118.968 120.400 -0.065 0.000 2.371 91 D HA -0.097 4.543 4.640 -0.000 0.000 0.221 91 D C 1.667 178.087 176.300 0.200 0.000 0.986 91 D CA 0.701 54.716 54.000 0.026 0.000 0.899 91 D CB -0.693 40.096 40.800 -0.018 0.000 0.902 91 D HN 0.376 nan 8.370 nan 0.000 0.530 92 Y N -0.164 120.140 120.300 0.007 0.000 2.519 92 Y HA 0.013 4.563 4.550 -0.000 0.000 0.287 92 Y C 2.407 178.319 175.900 0.021 0.000 1.128 92 Y CA -0.125 57.987 58.100 0.021 0.000 1.282 92 Y CB 0.273 38.752 38.460 0.032 0.000 1.027 92 Y HN -0.096 nan 8.280 nan 0.000 0.551 93 R N 1.060 121.663 120.500 0.172 0.000 2.092 93 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 93 R C 2.244 178.595 176.300 0.085 0.000 1.119 93 R CA 1.109 57.272 56.100 0.105 0.000 0.970 93 R CB -0.277 30.067 30.300 0.072 0.000 0.864 93 R HN 0.182 nan 8.270 nan 0.000 0.440 94 A N 0.614 123.485 122.820 0.085 0.000 2.178 94 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 94 A C 1.502 179.122 177.584 0.060 0.000 1.157 94 A CA 1.117 53.192 52.037 0.064 0.000 0.689 94 A CB -0.064 18.971 19.000 0.060 0.000 0.787 94 A HN 0.188 nan 8.150 nan 0.000 0.465 95 K N -1.487 118.955 120.400 0.070 0.000 2.365 95 K HA 0.254 4.574 4.320 -0.000 0.000 0.195 95 K C 1.097 177.739 176.600 0.069 0.000 1.079 95 K CA 0.281 56.596 56.287 0.047 0.000 0.979 95 K CB -0.177 32.328 32.500 0.009 0.000 0.929 95 K HN 0.381 nan 8.250 nan 0.000 0.523 96 L N 1.348 122.626 121.223 0.092 0.000 2.446 96 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 96 L C 2.109 179.064 176.870 0.143 0.000 1.116 96 L CA 1.096 56.049 54.840 0.188 0.000 0.844 96 L CB -0.258 41.898 42.059 0.162 0.000 0.970 96 L HN -0.063 nan 8.230 nan 0.000 0.457 97 K N 0.528 120.971 120.400 0.072 0.000 2.001 97 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 97 K C -0.326 176.268 176.600 -0.010 0.000 1.048 97 K CA 1.323 57.626 56.287 0.027 0.000 0.932 97 K CB -1.261 31.254 32.500 0.024 0.000 0.715 97 K HN 0.156 nan 8.250 nan 0.000 0.437 98 P HA -0.130 nan 4.420 nan 0.000 0.220 98 P C 0.885 178.143 177.300 -0.071 0.000 1.144 98 P CA 0.930 64.015 63.100 -0.024 0.000 0.800 98 P CB 0.168 31.867 31.700 -0.002 0.000 0.772 99 L N -3.193 117.973 121.223 -0.095 0.000 2.616 99 L HA 0.304 4.644 4.340 -0.000 0.000 0.229 99 L C 1.538 178.086 176.870 -0.537 0.000 1.110 99 L CA 1.138 55.797 54.840 -0.301 0.000 0.884 99 L CB -1.562 40.371 42.059 -0.210 0.000 1.115 99 L HN 0.139 nan 8.230 nan 0.000 0.481 100 G N 0.434 109.072 108.800 -0.270 0.000 2.225 100 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 100 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 100 G C 0.749 175.522 174.900 -0.212 0.000 1.024 100 G CA 0.541 45.513 45.100 -0.213 0.000 0.784 100 G HN 0.374 nan 8.290 nan 0.000 0.507 101 F N -0.334 119.598 119.950 -0.030 0.000 2.604 101 F HA 0.190 4.717 4.527 -0.000 0.000 0.298 101 F C 2.563 178.343 175.800 -0.033 0.000 1.131 101 F CA 0.907 58.886 58.000 -0.036 0.000 1.457 101 F CB -0.087 38.885 39.000 -0.047 0.000 1.095 101 F HN 0.292 nan 8.300 nan 0.000 0.574 102 L N -0.879 120.416 121.223 0.120 0.000 2.179 102 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 102 L C 1.092 177.981 176.870 0.032 0.000 1.096 102 L CA 0.469 55.349 54.840 0.067 0.000 0.779 102 L CB -0.975 41.115 42.059 0.051 0.000 0.922 102 L HN -0.078 nan 8.230 nan 0.000 0.443 103 T N 0.830 115.390 114.554 0.010 0.000 2.900 103 T HA 0.062 4.412 4.350 -0.000 0.000 0.307 103 T C 0.496 175.198 174.700 0.003 0.000 1.065 103 T CA -0.220 61.878 62.100 -0.003 0.000 1.105 103 T CB 0.870 69.723 68.868 -0.024 0.000 0.979 103 T HN 0.030 nan 8.240 nan 0.000 0.544 104 R N 2.655 123.155 120.500 -0.000 0.000 2.247 104 R HA 0.076 4.416 4.340 -0.000 0.000 0.329 104 R C -0.537 175.761 176.300 -0.003 0.000 1.014 104 R CA -0.594 55.507 56.100 0.001 0.000 0.907 104 R CB 0.200 30.502 30.300 0.003 0.000 1.146 104 R HN 0.704 nan 8.270 nan 0.000 0.499 105 D N 3.498 123.895 120.400 -0.005 0.000 2.455 105 D HA -0.078 4.562 4.640 -0.000 0.000 0.265 105 D C 0.589 176.885 176.300 -0.006 0.000 1.284 105 D CA 0.340 54.334 54.000 -0.009 0.000 0.944 105 D CB 0.877 41.671 40.800 -0.010 0.000 1.121 105 D HN 0.598 nan 8.370 nan 0.000 0.525 106 A N 5.539 128.354 122.820 -0.008 0.000 2.119 106 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 106 A C 1.157 178.738 177.584 -0.006 0.000 1.152 106 A CA 0.182 52.216 52.037 -0.005 0.000 0.708 106 A CB 0.062 19.058 19.000 -0.006 0.000 0.805 106 A HN 0.587 nan 8.150 nan 0.000 0.460 107 R N 0.344 120.840 120.500 -0.008 0.000 2.483 107 R HA 0.248 4.588 4.340 -0.000 0.000 0.329 107 R C -0.453 175.843 176.300 -0.005 0.000 0.961 107 R CA -0.015 56.080 56.100 -0.008 0.000 1.041 107 R CB 0.091 30.385 30.300 -0.011 0.000 0.930 107 R HN 0.232 nan 8.270 nan 0.000 0.413 108 V N 2.730 122.642 119.914 -0.004 0.000 3.417 108 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 108 V C 0.030 176.122 176.094 -0.002 0.000 1.271 108 V CA -0.962 61.337 62.300 -0.002 0.000 1.012 108 V CB 1.683 33.506 31.823 -0.000 0.000 1.241 108 V HN 0.332 nan 8.190 nan 0.000 0.477 109 V N 1.003 120.917 119.914 -0.000 0.000 2.350 109 V HA 0.280 4.400 4.120 -0.000 0.000 0.276 109 V C 0.171 176.264 176.094 -0.001 0.000 1.028 109 V CA -0.227 62.073 62.300 -0.000 0.000 0.860 109 V CB 0.996 32.820 31.823 0.003 0.000 0.990 109 V HN 0.850 nan 8.190 nan 0.000 0.453 110 E N 5.186 125.384 120.200 -0.003 0.000 2.415 110 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 110 E C 0.580 177.177 176.600 -0.005 0.000 0.995 110 E CA -0.478 55.918 56.400 -0.006 0.000 0.915 110 E CB 0.491 30.186 29.700 -0.009 0.000 0.951 110 E HN 0.519 nan 8.360 nan 0.000 0.449 111 R N 3.769 124.264 120.500 -0.008 0.000 2.697 111 R HA -0.065 4.275 4.340 -0.000 0.000 0.265 111 R C -0.387 175.909 176.300 -0.008 0.000 1.009 111 R CA 0.285 56.381 56.100 -0.006 0.000 1.099 111 R CB 0.542 30.835 30.300 -0.012 0.000 0.965 111 R HN 0.391 nan 8.270 nan 0.000 0.428 112 K N 4.184 124.586 120.400 0.004 0.000 2.250 112 K HA 0.073 4.393 4.320 -0.000 0.000 0.285 112 K C -0.781 175.820 176.600 0.001 0.000 1.097 112 K CA -0.319 55.974 56.287 0.011 0.000 0.913 112 K CB 0.282 32.800 32.500 0.029 0.000 1.179 112 K HN 0.286 nan 8.250 nan 0.000 0.462 113 K N 3.005 123.383 120.400 -0.036 0.000 2.258 113 K HA 0.081 4.401 4.320 -0.000 0.000 0.264 113 K C -0.090 176.482 176.600 -0.046 0.000 1.007 113 K CA -0.147 56.073 56.287 -0.112 0.000 0.941 113 K CB 0.051 32.448 32.500 -0.173 0.000 0.966 113 K HN 0.364 nan 8.250 nan 0.000 0.480 114 Y N -1.116 119.180 120.300 -0.007 0.000 2.300 114 Y HA 0.487 5.037 4.550 -0.000 0.000 0.328 114 Y C 1.441 177.324 175.900 -0.029 0.000 1.270 114 Y CA -0.668 57.423 58.100 -0.014 0.000 1.352 114 Y CB 0.331 38.784 38.460 -0.011 0.000 1.286 114 Y HN 0.693 nan 8.280 nan 0.000 0.536 115 G N 0.790 109.735 108.800 0.241 0.000 2.498 115 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.229 115 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.229 115 G C 0.312 175.196 174.900 -0.026 0.000 1.156 115 G CA 0.422 45.591 45.100 0.114 0.000 0.680 115 G HN 0.683 nan 8.290 nan 0.000 0.512 116 K N 0.082 120.465 120.400 -0.027 0.000 2.098 116 K HA 0.686 5.006 4.320 -0.000 0.000 0.244 116 K C 1.190 177.755 176.600 -0.058 0.000 1.014 116 K CA -0.418 55.829 56.287 -0.067 0.000 0.917 116 K CB 0.251 32.736 32.500 -0.025 0.000 1.072 116 K HN 0.279 nan 8.250 nan 0.000 0.477 117 H N 0.799 119.887 119.070 0.030 0.000 2.465 117 H HA 0.178 4.734 4.556 -0.000 0.000 0.289 117 H C -0.322 175.017 175.328 0.019 0.000 1.022 117 H CA 0.912 56.976 56.048 0.027 0.000 1.340 117 H CB 0.587 30.363 29.762 0.023 0.000 1.437 117 H HN 0.287 nan 8.280 nan 0.000 0.539 118 K N -0.469 120.012 120.400 0.136 0.000 3.098 118 K HA 0.442 4.762 4.320 -0.000 0.000 0.204 118 K C 0.237 176.860 176.600 0.038 0.000 1.210 118 K CA 0.417 56.748 56.287 0.073 0.000 0.899 118 K CB 1.985 34.522 32.500 0.062 0.000 1.176 118 K HN 0.102 nan 8.250 nan 0.000 0.585 119 A N 1.255 124.086 122.820 0.018 0.000 1.467 119 A HA -0.391 3.929 4.320 -0.000 0.000 0.224 119 A C 1.549 179.126 177.584 -0.012 0.000 0.387 119 A CA 2.289 54.321 52.037 -0.008 0.000 1.098 119 A CB -0.976 18.022 19.000 -0.005 0.000 1.464 119 A HN 0.604 nan 8.150 nan 0.000 0.719 120 R N -2.425 118.079 120.500 0.006 0.000 2.320 120 R HA 0.184 4.524 4.340 -0.000 0.000 0.193 120 R C 0.839 177.156 176.300 0.029 0.000 0.885 120 R CA -0.165 55.939 56.100 0.007 0.000 1.085 120 R CB 0.073 30.376 30.300 0.005 0.000 1.253 120 R HN 0.365 nan 8.270 nan 0.000 0.636 121 R N 2.978 123.507 120.500 0.049 0.000 2.633 121 R HA 0.084 4.424 4.340 -0.000 0.000 0.357 121 R C -0.965 175.403 176.300 0.113 0.000 0.923 121 R CA 0.103 56.252 56.100 0.082 0.000 1.046 121 R CB -0.447 29.910 30.300 0.094 0.000 0.924 121 R HN 0.194 nan 8.270 nan 0.000 0.413 122 A N 7.837 130.709 122.820 0.088 0.000 2.327 122 A HA 0.498 4.818 4.320 -0.000 0.000 0.283 122 A C -1.972 175.680 177.584 0.114 0.000 1.127 122 A CA -1.444 50.629 52.037 0.060 0.000 0.810 122 A CB 0.305 19.339 19.000 0.055 0.000 1.066 122 A HN 0.563 nan 8.150 nan 0.000 0.492 123 P HA 0.061 nan 4.420 nan 0.000 0.267 123 P C -0.524 176.877 177.300 0.168 0.000 1.200 123 P CA 0.029 63.174 63.100 0.075 0.000 0.772 123 P CB 0.483 32.057 31.700 -0.210 0.000 0.855 124 Q N 2.648 122.548 119.800 0.167 0.000 2.317 124 Q HA 0.372 4.712 4.340 -0.000 0.000 0.229 124 Q C -1.064 175.017 176.000 0.135 0.000 0.984 124 Q CA -0.479 55.367 55.803 0.071 0.000 0.911 124 Q CB 0.544 29.267 28.738 -0.025 0.000 1.217 124 Q HN 0.553 nan 8.270 nan 0.000 0.501 125 Y N -2.074 118.241 120.300 0.025 0.000 2.553 125 Y HA 0.611 5.161 4.550 -0.000 0.000 0.347 125 Y C -0.476 175.433 175.900 0.015 0.000 1.019 125 Y CA -1.320 56.790 58.100 0.018 0.000 1.032 125 Y CB 1.505 39.971 38.460 0.010 0.000 1.284 125 Y HN 0.725 nan 8.280 nan 0.000 0.466 126 S N 1.077 116.872 115.700 0.159 0.000 2.614 126 S HA 0.248 4.718 4.470 -0.000 0.000 0.265 126 S C -0.417 174.264 174.600 0.136 0.000 1.303 126 S CA -0.756 57.493 58.200 0.082 0.000 1.000 126 S CB 0.139 63.381 63.200 0.069 0.000 0.935 126 S HN 0.625 nan 8.310 nan 0.000 0.551 127 K N 2.206 122.647 120.400 0.069 0.000 2.257 127 K HA -0.179 4.141 4.320 -0.000 0.000 0.239 127 K C 0.360 177.031 176.600 0.118 0.000 1.372 127 K CA 0.741 57.073 56.287 0.075 0.000 1.332 127 K CB -0.804 31.722 32.500 0.043 0.000 0.739 127 K HN 0.472 nan 8.250 nan 0.000 0.534 128 R N 0.000 120.615 120.500 0.191 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.203 56.100 0.172 0.000 0.921 128 R CB 0.000 30.463 30.300 0.272 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535