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 3gwr_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEPVFPTPEA AEDAFYAAFE ARSLDDXXAV WARDDHVACI HPLAAPLNGR DATA SEQUENCE AAVAAGWRSX FGAAGRFRLQ VKAVHEIRQA DHVIRIVDEF LTIGDETAPR DATA SEQUENCE PAILATNVYR READGWRXVL HHASPLQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 E N 2.559 122.743 120.200 -0.026 0.000 2.199 3 E HA 0.659 5.009 4.350 0.001 0.000 0.269 3 E C -2.346 174.200 176.600 -0.090 0.000 0.899 3 E CA -2.201 54.181 56.400 -0.030 0.000 0.772 3 E CB 1.214 30.909 29.700 -0.009 0.000 1.155 3 E HN 0.645 nan 8.360 nan 0.000 0.408 4 P HA 0.135 nan 4.420 nan 0.000 0.274 4 P C -1.018 175.983 177.300 -0.498 0.000 1.231 4 P CA -0.388 62.508 63.100 -0.341 0.000 0.790 4 P CB 0.933 32.364 31.700 -0.448 0.000 0.951 5 V N 2.669 122.267 119.914 -0.527 0.000 2.540 5 V HA 0.322 4.443 4.120 0.001 0.000 0.302 5 V C -0.417 175.369 176.094 -0.513 0.000 1.035 5 V CA -0.465 61.588 62.300 -0.411 0.000 0.873 5 V CB 1.060 32.786 31.823 -0.162 0.000 0.992 5 V HN 0.332 nan 8.190 nan 0.000 0.428 6 F N 6.239 126.236 119.950 0.078 0.000 2.385 6 F HA 0.458 4.988 4.527 0.005 0.000 0.360 6 F C -1.234 174.651 175.800 0.141 0.000 1.122 6 F CA -2.438 55.611 58.000 0.082 0.000 1.090 6 F CB 1.447 40.492 39.000 0.075 0.000 1.150 6 F HN 0.345 nan 8.300 nan 0.000 0.472 7 P HA -0.012 nan 4.420 nan 0.000 0.229 7 P C 0.112 177.555 177.300 0.237 0.000 1.160 7 P CA 0.849 64.075 63.100 0.210 0.000 0.777 7 P CB 0.304 32.067 31.700 0.106 0.000 0.814 8 T N -6.117 108.467 114.554 0.050 0.000 2.843 8 T HA 0.421 4.772 4.350 0.001 0.000 0.302 8 T C -2.624 171.684 174.700 -0.653 0.000 1.232 8 T CA -1.951 59.909 62.100 -0.400 0.000 1.009 8 T CB 1.856 70.551 68.868 -0.289 0.000 1.254 8 T HN -0.355 nan 8.240 nan 0.000 0.504 9 P HA -0.028 nan 4.420 nan 0.000 0.218 9 P C 1.040 177.843 177.300 -0.827 0.000 1.148 9 P CA 1.166 63.665 63.100 -1.003 0.000 0.822 9 P CB 0.095 31.194 31.700 -1.002 0.000 0.784 10 E N 0.052 119.929 120.200 -0.539 0.000 2.110 10 E HA -0.108 4.243 4.350 0.001 0.000 0.193 10 E C 2.213 178.649 176.600 -0.273 0.000 0.988 10 E CA 1.528 57.717 56.400 -0.352 0.000 0.804 10 E CB -1.108 28.457 29.700 -0.225 0.000 0.745 10 E HN 0.181 nan 8.360 nan 0.000 0.458 11 A N 0.920 123.607 122.820 -0.222 0.000 1.930 11 A HA -0.028 4.293 4.320 0.001 0.000 0.217 11 A C 2.352 179.798 177.584 -0.230 0.000 1.175 11 A CA 1.641 53.628 52.037 -0.083 0.000 0.627 11 A CB -0.764 18.291 19.000 0.090 0.000 0.815 11 A HN 0.284 nan 8.150 nan 0.000 0.443 12 A N -0.183 122.396 122.820 -0.401 0.000 1.902 12 A HA -0.192 4.128 4.320 0.001 0.000 0.217 12 A C 2.038 179.341 177.584 -0.469 0.000 1.181 12 A CA 1.827 53.469 52.037 -0.659 0.000 0.623 12 A CB -0.556 18.195 19.000 -0.415 0.000 0.818 12 A HN 0.684 nan 8.150 nan 0.000 0.443 13 E N -0.134 119.775 120.200 -0.484 0.000 2.051 13 E HA -0.289 4.061 4.350 0.001 0.000 0.192 13 E C 1.734 178.375 176.600 0.068 0.000 0.991 13 E CA 1.580 57.899 56.400 -0.135 0.000 0.799 13 E CB -0.241 29.382 29.700 -0.129 0.000 0.748 13 E HN 0.619 nan 8.360 nan 0.000 0.449 14 D N -0.063 120.329 120.400 -0.014 0.000 2.104 14 D HA -0.169 4.472 4.640 0.001 0.000 0.194 14 D C 1.875 178.199 176.300 0.039 0.000 0.994 14 D CA 1.950 55.984 54.000 0.057 0.000 0.830 14 D CB -0.213 40.596 40.800 0.015 0.000 0.959 14 D HN 0.276 nan 8.370 nan 0.000 0.452 15 A N -0.558 122.208 122.820 -0.091 0.000 1.902 15 A HA -0.100 4.220 4.320 0.001 0.000 0.217 15 A C 2.201 179.738 177.584 -0.079 0.000 1.181 15 A CA 1.358 53.328 52.037 -0.111 0.000 0.623 15 A CB -1.250 17.504 19.000 -0.410 0.000 0.818 15 A HN 0.455 nan 8.150 nan 0.000 0.443 16 F N -0.544 119.244 119.950 -0.270 0.000 2.069 16 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 16 F C 2.088 177.753 175.800 -0.224 0.000 1.113 16 F CA 1.926 59.732 58.000 -0.323 0.000 1.214 16 F CB -0.450 38.274 39.000 -0.460 0.000 0.978 16 F HN 0.295 nan 8.300 nan 0.000 0.474 17 Y N 0.107 120.476 120.300 0.116 0.000 2.373 17 Y HA 0.022 4.573 4.550 0.001 0.000 0.293 17 Y C 2.498 178.396 175.900 -0.004 0.000 1.129 17 Y CA 0.842 58.971 58.100 0.048 0.000 1.226 17 Y CB -1.265 37.269 38.460 0.124 0.000 1.000 17 Y HN 0.176 nan 8.280 nan 0.000 0.549 18 A N 0.061 122.942 122.820 0.101 0.000 1.873 18 A HA -0.083 4.237 4.320 0.001 0.000 0.215 18 A C 2.465 180.035 177.584 -0.023 0.000 1.186 18 A CA 1.683 53.744 52.037 0.040 0.000 0.616 18 A CB -1.183 17.837 19.000 0.034 0.000 0.823 18 A HN 0.361 nan 8.150 nan 0.000 0.442 19 A N -1.217 121.561 122.820 -0.071 0.000 1.933 19 A HA -0.045 4.276 4.320 0.001 0.000 0.218 19 A C 2.013 179.493 177.584 -0.173 0.000 1.175 19 A CA 1.671 53.631 52.037 -0.129 0.000 0.628 19 A CB -0.694 18.226 19.000 -0.133 0.000 0.814 19 A HN 0.554 nan 8.150 nan 0.000 0.444 20 F N 0.657 120.419 119.950 -0.313 0.000 2.075 20 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 20 F C 2.242 178.026 175.800 -0.027 0.000 1.113 20 F CA 1.960 59.879 58.000 -0.135 0.000 1.218 20 F CB -0.670 38.220 39.000 -0.183 0.000 0.984 20 F HN 0.450 nan 8.300 nan 0.000 0.472 21 E N -0.372 119.964 120.200 0.227 0.000 2.106 21 E HA -0.143 4.207 4.350 0.001 0.000 0.192 21 E C 2.058 178.500 176.600 -0.262 0.000 0.984 21 E CA 0.906 57.302 56.400 -0.007 0.000 0.806 21 E CB -0.256 29.436 29.700 -0.013 0.000 0.750 21 E HN 0.383 nan 8.360 nan 0.000 0.458 22 A N 0.621 123.307 122.820 -0.224 0.000 2.167 22 A HA -0.005 4.315 4.320 0.001 0.000 0.214 22 A C 0.651 177.983 177.584 -0.419 0.000 1.151 22 A CA 0.470 52.344 52.037 -0.272 0.000 0.735 22 A CB -0.220 18.669 19.000 -0.185 0.000 0.802 22 A HN 0.288 nan 8.150 nan 0.000 0.467 23 R N -0.469 119.607 120.500 -0.705 0.000 3.333 23 R HA -0.129 4.211 4.340 0.001 0.000 0.256 23 R C -0.108 175.635 176.300 -0.928 0.000 1.010 23 R CA 0.736 55.998 56.100 -1.397 0.000 0.680 23 R CB -2.427 27.452 30.300 -0.702 0.000 1.102 23 R HN 0.424 nan 8.270 nan 0.000 0.440 24 S N 0.589 115.914 115.700 -0.624 0.000 2.423 24 S HA 0.291 4.762 4.470 0.001 0.000 0.317 24 S C 1.030 175.686 174.600 0.093 0.000 1.065 24 S CA -0.828 57.270 58.200 -0.168 0.000 1.111 24 S CB 1.193 64.329 63.200 -0.107 0.000 0.968 24 S HN 0.367 nan 8.310 nan 0.000 0.474 25 L N 5.033 126.407 121.223 0.252 0.000 2.046 25 L HA 0.028 4.369 4.340 0.001 0.000 0.208 25 L C 1.674 178.637 176.870 0.155 0.000 1.077 25 L CA 2.083 57.102 54.840 0.298 0.000 0.747 25 L CB -0.574 41.634 42.059 0.247 0.000 0.896 25 L HN 0.606 nan 8.230 nan 0.000 0.432 26 D N -0.390 120.075 120.400 0.108 0.000 2.097 26 D HA -0.115 4.525 4.640 0.001 0.000 0.195 26 D C 0.762 177.121 176.300 0.098 0.000 0.989 26 D CA 0.911 54.964 54.000 0.088 0.000 0.827 26 D CB -0.373 40.466 40.800 0.064 0.000 0.966 26 D HN 0.394 nan 8.370 nan 0.000 0.456 31 V N -0.785 119.323 119.914 0.323 0.000 2.649 31 V HA -0.029 4.092 4.120 0.001 0.000 0.248 31 V C 1.022 177.180 176.094 0.107 0.000 1.054 31 V CA 0.729 63.111 62.300 0.137 0.000 1.073 31 V CB -0.527 31.244 31.823 -0.087 0.000 0.699 31 V HN 0.522 nan 8.190 nan 0.000 0.463 32 W N 0.209 121.586 121.300 0.128 0.000 2.218 32 W HA 0.555 5.213 4.660 -0.004 0.000 0.326 32 W C 0.684 177.271 176.519 0.114 0.000 1.276 32 W CA -0.148 57.264 57.345 0.111 0.000 1.210 32 W CB 0.242 29.764 29.460 0.103 0.000 1.143 32 W HN 0.098 nan 8.180 nan 0.000 0.563 33 A N 3.236 126.241 122.820 0.308 0.000 2.520 33 A HA 0.165 4.485 4.320 0.001 0.000 0.235 33 A C 0.401 178.103 177.584 0.197 0.000 1.065 33 A CA -0.271 51.892 52.037 0.210 0.000 0.764 33 A CB 0.156 19.253 19.000 0.162 0.000 1.002 33 A HN 0.703 nan 8.150 nan 0.000 0.502 34 R N 1.571 122.148 120.500 0.128 0.000 4.138 34 R HA 0.248 4.589 4.340 0.001 0.000 0.206 34 R C -0.702 175.631 176.300 0.055 0.000 1.667 34 R CA 0.170 56.324 56.100 0.089 0.000 1.481 34 R CB -0.134 30.205 30.300 0.066 0.000 1.388 34 R HN 0.659 nan 8.270 nan 0.000 0.776 35 D N -0.493 119.945 120.400 0.063 0.000 2.896 35 D HA 0.055 4.696 4.640 0.001 0.000 0.241 35 D C -0.464 175.825 176.300 -0.018 0.000 1.188 35 D CA -0.529 53.481 54.000 0.017 0.000 0.879 35 D CB 1.793 42.634 40.800 0.067 0.000 1.553 35 D HN -0.002 nan 8.370 nan 0.000 0.515 36 D N 0.964 121.278 120.400 -0.143 0.000 2.336 36 D HA 0.014 4.654 4.640 0.001 0.000 0.229 36 D C 0.520 176.729 176.300 -0.152 0.000 1.061 36 D CA 0.573 54.477 54.000 -0.160 0.000 0.875 36 D CB -0.026 40.658 40.800 -0.193 0.000 0.904 36 D HN 0.454 nan 8.370 nan 0.000 0.525 37 H N -1.397 117.701 119.070 0.047 0.000 2.542 37 H HA 0.173 4.730 4.556 0.002 0.000 0.283 37 H C 0.593 175.967 175.328 0.076 0.000 1.059 37 H CA -0.562 55.514 56.048 0.047 0.000 1.162 37 H CB 0.634 30.423 29.762 0.045 0.000 1.539 37 H HN -0.033 nan 8.280 nan 0.000 0.543 38 V N -0.243 119.787 119.914 0.194 0.000 3.096 38 V HA 0.594 4.715 4.120 0.001 0.000 0.306 38 V C 0.472 176.664 176.094 0.164 0.000 1.088 38 V CA -0.587 61.867 62.300 0.256 0.000 1.129 38 V CB 1.123 33.167 31.823 0.369 0.000 1.014 38 V HN 0.235 nan 8.190 nan 0.000 0.486 39 A N 2.266 125.231 122.820 0.242 0.000 2.520 39 A HA 0.728 5.049 4.320 0.001 0.000 0.298 39 A C -0.848 176.846 177.584 0.184 0.000 1.051 39 A CA -0.163 51.938 52.037 0.106 0.000 0.690 39 A CB 1.739 20.776 19.000 0.062 0.000 1.281 39 A HN 1.760 nan 8.150 nan 0.000 0.402 40 C N 2.987 122.278 119.300 -0.014 0.000 2.446 40 C HA 0.745 5.205 4.460 0.001 0.000 0.329 40 C C -1.154 173.685 174.990 -0.251 0.000 1.166 40 C CA -0.459 58.553 59.018 -0.009 0.000 1.341 40 C CB -0.639 26.991 27.740 -0.183 0.000 1.970 40 C HN 0.679 nan 8.230 nan 0.000 0.452 41 I N 7.499 127.926 120.570 -0.239 0.000 2.354 41 I HA 0.380 4.550 4.170 0.001 0.000 0.286 41 I C 0.080 176.040 176.117 -0.261 0.000 1.007 41 I CA -0.236 60.879 61.300 -0.308 0.000 1.167 41 I CB 0.690 38.403 38.000 -0.478 0.000 1.320 41 I HN 0.626 nan 8.210 nan 0.000 0.458 42 H N 5.956 124.970 119.070 -0.094 0.000 2.508 42 H HA 0.318 4.874 4.556 -0.000 0.000 0.358 42 H C -2.249 173.066 175.328 -0.022 0.000 1.212 42 H CA -2.124 53.892 56.048 -0.053 0.000 1.356 42 H CB 0.757 30.422 29.762 -0.162 0.000 1.525 42 H HN 0.212 nan 8.280 nan 0.000 0.578 43 P HA -0.044 nan 4.420 nan 0.000 0.261 43 P C 0.378 177.712 177.300 0.055 0.000 1.183 43 P CA 0.569 63.727 63.100 0.096 0.000 0.761 43 P CB 0.198 31.954 31.700 0.093 0.000 0.785 44 L N -0.701 120.547 121.223 0.042 0.000 4.696 44 L HA -0.296 4.044 4.340 0.001 0.000 0.425 44 L C 0.590 177.463 176.870 0.004 0.000 1.115 44 L CA 0.656 55.509 54.840 0.022 0.000 0.996 44 L CB -1.923 40.146 42.059 0.017 0.000 2.077 44 L HN 0.443 nan 8.230 nan 0.000 0.792 45 A N -0.380 122.438 122.820 -0.003 0.000 2.299 45 A HA 0.887 5.207 4.320 0.001 0.000 0.332 45 A C 0.436 177.983 177.584 -0.062 0.000 1.131 45 A CA 0.272 52.293 52.037 -0.027 0.000 0.844 45 A CB 1.109 20.102 19.000 -0.012 0.000 1.251 45 A HN 0.423 nan 8.150 nan 0.000 0.486 46 A N 1.112 123.894 122.820 -0.064 0.000 2.304 46 A HA 0.688 5.008 4.320 0.001 0.000 0.271 46 A C -2.228 175.290 177.584 -0.110 0.000 1.091 46 A CA -1.397 50.592 52.037 -0.080 0.000 0.812 46 A CB -0.433 18.531 19.000 -0.059 0.000 1.056 46 A HN 0.660 nan 8.150 nan 0.000 0.489 47 P HA 0.293 nan 4.420 nan 0.000 0.275 47 P C -1.077 176.150 177.300 -0.121 0.000 1.228 47 P CA 0.001 63.014 63.100 -0.144 0.000 0.786 47 P CB 0.555 32.178 31.700 -0.128 0.000 0.927 48 L N 3.348 124.481 121.223 -0.150 0.000 2.264 48 L HA 0.327 4.667 4.340 0.001 0.000 0.289 48 L C 0.489 177.285 176.870 -0.124 0.000 1.044 48 L CA -0.405 54.348 54.840 -0.146 0.000 0.807 48 L CB 0.404 42.341 42.059 -0.203 0.000 1.192 48 L HN 0.268 nan 8.230 nan 0.000 0.425 49 N N 3.118 121.768 118.700 -0.083 0.000 2.392 49 N HA 0.649 5.390 4.740 0.001 0.000 0.283 49 N C 0.135 175.624 175.510 -0.034 0.000 1.003 49 N CA -0.049 52.977 53.050 -0.040 0.000 0.892 49 N CB 2.168 40.647 38.487 -0.013 0.000 1.193 49 N HN 0.795 nan 8.380 nan 0.000 0.487 50 G N 1.335 110.124 108.800 -0.019 0.000 2.699 50 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 50 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 50 G C 0.675 175.523 174.900 -0.086 0.000 1.301 50 G CA -0.701 44.381 45.100 -0.030 0.000 0.816 50 G HN 0.486 nan 8.290 nan 0.000 0.595 51 R N 0.586 121.043 120.500 -0.073 0.000 2.081 51 R HA -0.037 4.304 4.340 0.001 0.000 0.235 51 R C 3.114 179.352 176.300 -0.105 0.000 1.131 51 R CA 2.242 58.284 56.100 -0.096 0.000 0.960 51 R CB -0.962 29.313 30.300 -0.042 0.000 0.856 51 R HN 0.983 nan 8.270 nan 0.000 0.436 52 A N 1.311 124.086 122.820 -0.075 0.000 1.898 52 A HA -0.049 4.271 4.320 0.001 0.000 0.216 52 A C 2.420 179.951 177.584 -0.089 0.000 1.181 52 A CA 1.725 53.723 52.037 -0.066 0.000 0.620 52 A CB -0.535 18.438 19.000 -0.046 0.000 0.819 52 A HN 0.347 nan 8.150 nan 0.000 0.442 53 A N -0.511 122.248 122.820 -0.101 0.000 1.877 53 A HA 0.002 4.322 4.320 0.001 0.000 0.216 53 A C 2.236 179.715 177.584 -0.174 0.000 1.186 53 A CA 1.784 53.749 52.037 -0.119 0.000 0.620 53 A CB -1.055 17.880 19.000 -0.108 0.000 0.822 53 A HN 0.391 nan 8.150 nan 0.000 0.443 54 V N 0.024 119.798 119.914 -0.234 0.000 2.287 54 V HA -0.303 3.818 4.120 0.001 0.000 0.248 54 V C 3.079 179.038 176.094 -0.224 0.000 1.053 54 V CA 2.150 64.238 62.300 -0.353 0.000 1.027 54 V CB -1.332 30.110 31.823 -0.634 0.000 0.646 54 V HN 0.631 nan 8.190 nan 0.000 0.447 55 A N -0.111 122.613 122.820 -0.159 0.000 1.908 55 A HA -0.142 4.179 4.320 0.001 0.000 0.218 55 A C 2.419 179.964 177.584 -0.065 0.000 1.181 55 A CA 2.219 54.219 52.037 -0.063 0.000 0.627 55 A CB -0.830 18.139 19.000 -0.051 0.000 0.818 55 A HN 0.604 nan 8.150 nan 0.000 0.445 56 A N -0.589 122.175 122.820 -0.094 0.000 1.933 56 A HA 0.138 4.458 4.320 0.001 0.000 0.218 56 A C 2.378 179.877 177.584 -0.141 0.000 1.175 56 A CA 1.889 53.870 52.037 -0.093 0.000 0.628 56 A CB -1.288 17.663 19.000 -0.082 0.000 0.814 56 A HN 0.712 nan 8.150 nan 0.000 0.444 57 G N -1.515 107.164 108.800 -0.201 0.000 2.402 57 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 57 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 57 G C 1.408 176.043 174.900 -0.441 0.000 1.162 57 G CA 0.867 45.793 45.100 -0.290 0.000 0.777 57 G HN 0.668 nan 8.290 nan 0.000 0.539 58 W N 0.333 121.435 121.300 -0.331 0.000 2.388 58 W HA 0.116 4.778 4.660 0.004 0.000 0.294 58 W C 2.854 178.900 176.519 -0.788 0.000 1.212 58 W CA 0.755 57.649 57.345 -0.752 0.000 1.271 58 W CB -0.033 28.954 29.460 -0.787 0.000 1.126 58 W HN 0.065 nan 8.180 nan 0.000 0.535 59 R N 0.689 121.081 120.500 -0.180 0.000 2.083 59 R HA -0.130 4.210 4.340 0.001 0.000 0.237 59 R C 1.785 178.061 176.300 -0.040 0.000 1.137 59 R CA 1.495 57.568 56.100 -0.045 0.000 0.951 59 R CB -0.672 29.626 30.300 -0.004 0.000 0.851 59 R HN -0.011 nan 8.270 nan 0.000 0.434 63 G N 0.069 109.026 108.800 0.262 0.000 2.422 63 G HA2 0.106 4.066 3.960 0.001 0.000 0.218 63 G HA3 0.106 4.066 3.960 0.001 0.000 0.218 63 G C 1.562 176.535 174.900 0.122 0.000 1.140 63 G CA 1.238 46.432 45.100 0.156 0.000 0.775 63 G HN 0.458 nan 8.290 nan 0.000 0.545 64 A N 0.177 123.067 122.820 0.116 0.000 2.197 64 A HA 0.677 4.997 4.320 0.001 0.000 0.210 64 A C 2.482 180.139 177.584 0.120 0.000 1.180 64 A CA 1.227 53.317 52.037 0.088 0.000 0.846 64 A CB -0.110 18.917 19.000 0.045 0.000 0.884 64 A HN 0.518 nan 8.150 nan 0.000 0.487 65 A N -0.465 122.470 122.820 0.191 0.000 2.015 65 A HA 0.408 4.728 4.320 0.001 0.000 0.219 65 A C 1.764 179.508 177.584 0.267 0.000 1.163 65 A CA 1.542 53.730 52.037 0.252 0.000 0.646 65 A CB -1.088 18.171 19.000 0.432 0.000 0.806 65 A HN 2.010 nan 8.150 nan 0.000 0.448 66 G N -2.206 106.722 108.800 0.214 0.000 2.697 66 G HA2 0.215 4.175 3.960 0.001 0.000 0.240 66 G HA3 0.215 4.175 3.960 0.001 0.000 0.240 66 G C 0.124 175.133 174.900 0.182 0.000 1.346 66 G CA 0.479 45.674 45.100 0.158 0.000 0.887 66 G HN 1.581 nan 8.290 nan 0.000 0.569 67 R N -0.637 119.923 120.500 0.099 0.000 2.389 67 R HA 0.728 5.069 4.340 0.001 0.000 0.295 67 R C 0.138 176.520 176.300 0.136 0.000 1.075 67 R CA 0.989 57.092 56.100 0.005 0.000 1.005 67 R CB -0.259 30.029 30.300 -0.020 0.000 0.987 67 R HN 2.046 nan 8.270 nan 0.000 0.452 68 F N -1.020 118.961 119.950 0.052 0.000 2.711 68 F HA 0.842 5.370 4.527 0.001 0.000 0.313 68 F C -0.729 175.091 175.800 0.033 0.000 1.141 68 F CA -1.726 56.305 58.000 0.052 0.000 0.941 68 F CB 1.477 40.527 39.000 0.083 0.000 1.349 68 F HN 0.417 nan 8.300 nan 0.000 0.464 69 R N 1.343 122.027 120.500 0.307 0.000 2.778 69 R HA 0.781 5.121 4.340 0.001 0.000 0.277 69 R C -1.859 174.611 176.300 0.282 0.000 0.977 69 R CA -1.114 55.096 56.100 0.183 0.000 0.950 69 R CB 2.108 32.460 30.300 0.086 0.000 1.165 69 R HN 0.847 nan 8.270 nan 0.000 0.474 70 L N 1.086 122.409 121.223 0.165 0.000 2.410 70 L HA 0.423 4.763 4.340 0.001 0.000 0.270 70 L C -1.079 175.806 176.870 0.025 0.000 0.983 70 L CA -0.166 54.723 54.840 0.082 0.000 0.822 70 L CB 2.021 44.089 42.059 0.015 0.000 1.285 70 L HN 0.519 nan 8.230 nan 0.000 0.409 71 Q N 3.629 123.453 119.800 0.039 0.000 2.356 71 Q HA 0.803 5.143 4.340 0.001 0.000 0.270 71 Q C -1.314 174.718 176.000 0.054 0.000 1.058 71 Q CA -0.939 54.882 55.803 0.029 0.000 0.802 71 Q CB 3.075 31.830 28.738 0.028 0.000 1.303 71 Q HN 0.571 nan 8.270 nan 0.000 0.444 72 V N -1.213 118.672 119.914 -0.048 0.000 2.735 72 V HA 0.725 4.845 4.120 0.001 0.000 0.310 72 V C -1.002 175.099 176.094 0.011 0.000 1.061 72 V CA -0.889 61.349 62.300 -0.103 0.000 0.913 72 V CB 2.013 33.515 31.823 -0.534 0.000 1.005 72 V HN 0.697 nan 8.190 nan 0.000 0.428 73 K N 2.627 123.081 120.400 0.092 0.000 2.471 73 K HA 0.813 5.133 4.320 0.001 0.000 0.252 73 K C -0.244 176.398 176.600 0.070 0.000 0.938 73 K CA -0.410 55.938 56.287 0.101 0.000 0.796 73 K CB 2.065 34.682 32.500 0.194 0.000 1.161 73 K HN 1.240 nan 8.250 nan 0.000 0.425 74 A N 2.916 125.766 122.820 0.051 0.000 2.371 74 A HA 0.303 4.623 4.320 0.001 0.000 0.257 74 A C 0.509 178.133 177.584 0.067 0.000 1.089 74 A CA -0.364 51.706 52.037 0.055 0.000 0.794 74 A CB 0.905 19.928 19.000 0.038 0.000 1.029 74 A HN 0.567 nan 8.150 nan 0.000 0.488 75 V N 0.798 120.761 119.914 0.081 0.000 3.090 75 V HA 0.197 4.317 4.120 0.001 0.000 0.237 75 V C 0.476 176.667 176.094 0.161 0.000 1.209 75 V CA 1.702 64.059 62.300 0.096 0.000 1.209 75 V CB -0.391 31.478 31.823 0.078 0.000 0.971 75 V HN 1.042 nan 8.190 nan 0.000 0.477 76 H N -0.489 118.592 119.070 0.018 0.000 3.003 76 H HA 0.609 5.166 4.556 0.001 0.000 0.327 76 H C -1.313 174.026 175.328 0.018 0.000 1.353 76 H CA -0.687 55.369 56.048 0.013 0.000 1.142 76 H CB 1.737 31.504 29.762 0.007 0.000 1.864 76 H HN 0.185 nan 8.280 nan 0.000 0.529 77 E N 2.947 122.759 120.200 -0.645 0.000 2.331 77 E HA 0.469 4.820 4.350 0.001 0.000 0.275 77 E C -1.427 174.840 176.600 -0.556 0.000 0.895 77 E CA -0.759 55.390 56.400 -0.418 0.000 0.753 77 E CB 1.789 31.359 29.700 -0.218 0.000 1.216 77 E HN 0.542 nan 8.360 nan 0.000 0.434 78 I N 3.783 124.198 120.570 -0.258 0.000 2.382 78 I HA 0.399 4.570 4.170 0.001 0.000 0.285 78 I C -0.228 175.863 176.117 -0.045 0.000 1.007 78 I CA -0.615 60.606 61.300 -0.131 0.000 1.142 78 I CB 1.537 39.515 38.000 -0.037 0.000 1.289 78 I HN 0.300 nan 8.210 nan 0.000 0.453 79 R N 5.958 126.437 120.500 -0.034 0.000 2.295 79 R HA 0.467 4.808 4.340 0.001 0.000 0.324 79 R C -0.850 175.480 176.300 0.049 0.000 0.968 79 R CA -0.432 55.668 56.100 0.001 0.000 0.837 79 R CB 1.035 31.314 30.300 -0.034 0.000 1.133 79 R HN 0.535 nan 8.270 nan 0.000 0.450 80 Q N 1.950 121.815 119.800 0.108 0.000 2.552 80 Q HA 0.380 4.721 4.340 0.001 0.000 0.289 80 Q C 0.276 176.392 176.000 0.193 0.000 1.097 80 Q CA -0.335 55.547 55.803 0.131 0.000 0.812 80 Q CB 1.827 30.645 28.738 0.132 0.000 1.460 80 Q HN 0.716 nan 8.270 nan 0.000 0.452 81 A N 0.684 123.605 122.820 0.168 0.000 1.930 81 A HA -0.170 4.151 4.320 0.001 0.000 0.217 81 A C 1.199 178.924 177.584 0.234 0.000 1.175 81 A CA 2.208 54.360 52.037 0.192 0.000 0.627 81 A CB -0.252 18.816 19.000 0.113 0.000 0.815 81 A HN 0.775 nan 8.150 nan 0.000 0.443 82 D N -2.045 118.461 120.400 0.175 0.000 2.355 82 D HA 0.064 4.705 4.640 0.001 0.000 0.206 82 D C -0.083 176.220 176.300 0.006 0.000 1.010 82 D CA 0.448 54.474 54.000 0.043 0.000 0.875 82 D CB -0.180 40.680 40.800 0.100 0.000 0.966 82 D HN 0.508 nan 8.370 nan 0.000 0.512 83 H N -1.031 118.183 119.070 0.240 0.000 2.865 83 H HA 0.585 5.142 4.556 0.002 0.000 0.362 83 H C -1.260 174.242 175.328 0.291 0.000 1.114 83 H CA -0.715 55.508 56.048 0.291 0.000 1.208 83 H CB 2.644 32.492 29.762 0.143 0.000 1.727 83 H HN -0.224 nan 8.280 nan 0.000 0.534 84 V N 4.581 124.740 119.914 0.410 0.000 2.483 84 V HA 0.349 4.469 4.120 0.001 0.000 0.297 84 V C -0.350 175.865 176.094 0.202 0.000 1.027 84 V CA -0.545 61.874 62.300 0.198 0.000 0.855 84 V CB 1.507 33.321 31.823 -0.014 0.000 0.995 84 V HN 0.604 nan 8.190 nan 0.000 0.424 85 I N 5.370 126.003 120.570 0.106 0.000 2.336 85 I HA 0.550 4.720 4.170 0.001 0.000 0.292 85 I C 0.153 176.294 176.117 0.041 0.000 0.991 85 I CA -0.443 60.895 61.300 0.062 0.000 1.227 85 I CB 1.277 39.294 38.000 0.028 0.000 1.366 85 I HN 0.433 nan 8.210 nan 0.000 0.466 86 R N 6.803 127.353 120.500 0.084 0.000 2.393 86 R HA 0.634 4.974 4.340 0.001 0.000 0.315 86 R C -1.048 175.300 176.300 0.080 0.000 0.952 86 R CA -0.709 55.440 56.100 0.082 0.000 0.842 86 R CB 2.117 32.513 30.300 0.161 0.000 1.163 86 R HN 0.545 nan 8.270 nan 0.000 0.450 87 I N 4.210 124.821 120.570 0.067 0.000 2.336 87 I HA 0.353 4.524 4.170 0.001 0.000 0.292 87 I C 0.041 176.210 176.117 0.086 0.000 0.991 87 I CA -0.919 60.426 61.300 0.076 0.000 1.227 87 I CB 1.636 39.687 38.000 0.086 0.000 1.366 87 I HN 0.320 nan 8.210 nan 0.000 0.466 88 V N 2.187 122.155 119.914 0.090 0.000 3.007 88 V HA 0.601 4.721 4.120 0.001 0.000 0.311 88 V C -1.150 174.956 176.094 0.021 0.000 1.120 88 V CA -0.771 61.574 62.300 0.075 0.000 0.980 88 V CB 2.383 34.276 31.823 0.117 0.000 1.033 88 V HN 0.480 nan 8.190 nan 0.000 0.429 89 D N 2.337 122.717 120.400 -0.033 0.000 2.232 89 D HA 0.448 5.088 4.640 0.001 0.000 0.242 89 D C -0.383 175.735 176.300 -0.303 0.000 1.093 89 D CA 0.101 53.977 54.000 -0.206 0.000 0.845 89 D CB 1.732 42.380 40.800 -0.255 0.000 1.124 89 D HN 0.777 nan 8.370 nan 0.000 0.467 90 E N 1.621 121.610 120.200 -0.352 0.000 2.133 90 E HA 0.322 4.673 4.350 0.001 0.000 0.274 90 E C -0.663 175.690 176.600 -0.412 0.000 0.930 90 E CA -0.592 55.648 56.400 -0.265 0.000 0.770 90 E CB 1.151 30.827 29.700 -0.041 0.000 1.104 90 E HN 0.233 nan 8.360 nan 0.000 0.403 91 F N 3.173 123.084 119.950 -0.064 0.000 2.375 91 F HA 0.303 4.830 4.527 -0.000 0.000 0.361 91 F C -0.466 175.311 175.800 -0.039 0.000 1.117 91 F CA -0.840 57.137 58.000 -0.038 0.000 1.037 91 F CB 0.618 39.597 39.000 -0.035 0.000 1.192 91 F HN 0.224 nan 8.300 nan 0.000 0.452 92 L N 3.078 124.362 121.223 0.101 0.000 2.295 92 L HA 0.531 4.871 4.340 0.001 0.000 0.285 92 L C 0.120 177.052 176.870 0.104 0.000 1.035 92 L CA -0.073 54.807 54.840 0.066 0.000 0.806 92 L CB 1.774 43.801 42.059 -0.053 0.000 1.214 92 L HN 0.478 nan 8.230 nan 0.000 0.426 93 T N 4.302 118.936 114.554 0.133 0.000 2.756 93 T HA 0.614 4.965 4.350 0.001 0.000 0.290 93 T C -0.213 174.577 174.700 0.150 0.000 0.985 93 T CA -0.282 61.888 62.100 0.116 0.000 0.955 93 T CB 0.574 69.499 68.868 0.094 0.000 0.930 93 T HN 0.096 nan 8.240 nan 0.000 0.451 94 I N 3.055 123.697 120.570 0.120 0.000 2.385 94 I HA 0.532 4.703 4.170 0.001 0.000 0.294 94 I C 1.372 177.557 176.117 0.114 0.000 0.988 94 I CA 0.382 61.766 61.300 0.140 0.000 1.265 94 I CB 0.770 38.831 38.000 0.101 0.000 1.388 94 I HN 0.855 nan 8.210 nan 0.000 0.480 95 G N 5.069 113.947 108.800 0.129 0.000 2.685 95 G HA2 -0.356 3.604 3.960 0.001 0.000 0.329 95 G HA3 -0.356 3.604 3.960 0.001 0.000 0.329 95 G C 0.494 175.432 174.900 0.064 0.000 1.271 95 G CA 0.727 45.880 45.100 0.089 0.000 1.003 95 G HN 0.593 nan 8.290 nan 0.000 0.549 96 D N 2.718 123.148 120.400 0.049 0.000 2.325 96 D HA 0.308 4.948 4.640 0.001 0.000 0.234 96 D C 0.954 177.275 176.300 0.034 0.000 1.122 96 D CA 0.414 54.436 54.000 0.036 0.000 0.850 96 D CB 0.114 40.932 40.800 0.029 0.000 0.921 96 D HN 0.602 nan 8.370 nan 0.000 0.513 97 E N -0.615 119.610 120.200 0.042 0.000 2.318 97 E HA 0.316 4.667 4.350 0.001 0.000 0.265 97 E C 0.785 177.405 176.600 0.034 0.000 1.069 97 E CA -0.139 56.284 56.400 0.037 0.000 0.893 97 E CB 1.115 30.842 29.700 0.044 0.000 1.076 97 E HN 0.050 nan 8.360 nan 0.000 0.414 98 T N -2.570 111.999 114.554 0.025 0.000 3.170 98 T HA 0.518 4.869 4.350 0.001 0.000 0.288 98 T C -0.052 174.655 174.700 0.012 0.000 0.992 98 T CA -0.508 61.603 62.100 0.018 0.000 0.909 98 T CB 0.484 69.358 68.868 0.010 0.000 1.133 98 T HN 0.387 nan 8.240 nan 0.000 0.530 99 A N 2.468 125.299 122.820 0.018 0.000 2.386 99 A HA 0.855 5.175 4.320 0.001 0.000 0.311 99 A C -2.977 174.628 177.584 0.035 0.000 1.068 99 A CA -1.911 50.133 52.037 0.013 0.000 0.743 99 A CB 1.342 20.348 19.000 0.010 0.000 1.258 99 A HN 0.200 nan 8.150 nan 0.000 0.429 100 P HA 0.326 nan 4.420 nan 0.000 0.277 100 P C -0.413 176.956 177.300 0.115 0.000 1.240 100 P CA -0.446 62.712 63.100 0.097 0.000 0.798 100 P CB 0.562 32.348 31.700 0.143 0.000 0.979 101 R N 1.406 121.973 120.500 0.112 0.000 2.822 101 R HA 0.276 4.616 4.340 0.001 0.000 0.277 101 R C -1.951 174.419 176.300 0.118 0.000 1.102 101 R CA -1.576 54.578 56.100 0.090 0.000 1.207 101 R CB -1.606 28.729 30.300 0.058 0.000 1.139 101 R HN 0.408 nan 8.270 nan 0.000 0.557 102 P HA 0.048 nan 4.420 nan 0.000 0.268 102 P C -0.708 176.580 177.300 -0.020 0.000 1.205 102 P CA 0.103 63.240 63.100 0.061 0.000 0.771 102 P CB 0.432 32.151 31.700 0.033 0.000 0.858 103 A N 3.844 126.592 122.820 -0.120 0.000 2.555 103 A HA 0.163 4.483 4.320 0.001 0.000 0.233 103 A C 0.178 177.627 177.584 -0.225 0.000 1.060 103 A CA 0.465 52.244 52.037 -0.430 0.000 0.759 103 A CB -0.483 18.140 19.000 -0.628 0.000 0.995 103 A HN 0.421 nan 8.150 nan 0.000 0.506 104 I N 2.101 122.536 120.570 -0.226 0.000 2.433 104 I HA 0.292 4.463 4.170 0.001 0.000 0.292 104 I C -0.196 175.868 176.117 -0.087 0.000 1.001 104 I CA -0.574 60.675 61.300 -0.085 0.000 1.119 104 I CB 1.313 39.319 38.000 0.010 0.000 1.289 104 I HN 0.622 nan 8.210 nan 0.000 0.438 105 L N 5.872 127.069 121.223 -0.045 0.000 2.350 105 L HA 0.734 5.075 4.340 0.001 0.000 0.275 105 L C -0.081 176.798 176.870 0.015 0.000 1.099 105 L CA 0.117 54.939 54.840 -0.031 0.000 0.808 105 L CB 1.312 43.344 42.059 -0.044 0.000 1.149 105 L HN 0.754 nan 8.230 nan 0.000 0.442 106 A N 2.507 125.354 122.820 0.045 0.000 2.427 106 A HA 0.690 5.010 4.320 0.001 0.000 0.298 106 A C -0.716 176.883 177.584 0.026 0.000 1.036 106 A CA -0.512 51.551 52.037 0.044 0.000 0.701 106 A CB 1.244 20.384 19.000 0.234 0.000 1.250 106 A HN 0.601 nan 8.150 nan 0.000 0.412 107 T N 3.287 117.814 114.554 -0.045 0.000 2.749 107 T HA 0.416 4.767 4.350 0.001 0.000 0.287 107 T C -0.389 174.276 174.700 -0.059 0.000 0.970 107 T CA -0.366 61.712 62.100 -0.037 0.000 0.980 107 T CB 0.122 68.948 68.868 -0.070 0.000 0.924 107 T HN 0.573 nan 8.240 nan 0.000 0.456 108 N N 2.559 121.211 118.700 -0.080 0.000 2.372 108 N HA 0.467 5.208 4.740 0.001 0.000 0.285 108 N C -1.022 174.224 175.510 -0.440 0.000 1.008 108 N CA -0.435 52.432 53.050 -0.304 0.000 0.880 108 N CB 2.151 40.447 38.487 -0.318 0.000 1.239 108 N HN 0.262 nan 8.380 nan 0.000 0.484 109 V N 3.236 122.819 119.914 -0.551 0.000 2.384 109 V HA 0.408 4.528 4.120 0.001 0.000 0.287 109 V C -0.945 174.809 176.094 -0.567 0.000 1.020 109 V CA -0.652 61.438 62.300 -0.350 0.000 0.850 109 V CB 0.351 32.119 31.823 -0.091 0.000 0.987 109 V HN 0.466 nan 8.190 nan 0.000 0.436 110 Y N 3.525 123.858 120.300 0.055 0.000 2.377 110 Y HA 0.667 5.216 4.550 -0.001 0.000 0.339 110 Y C 0.335 176.367 175.900 0.221 0.000 1.011 110 Y CA -0.708 57.461 58.100 0.114 0.000 1.093 110 Y CB 1.510 40.033 38.460 0.105 0.000 1.201 110 Y HN 0.502 nan 8.280 nan 0.000 0.455 111 R N 3.382 124.001 120.500 0.198 0.000 2.562 111 R HA 0.479 4.820 4.340 0.001 0.000 0.298 111 R C -0.680 175.375 176.300 -0.408 0.000 0.961 111 R CA -0.907 55.024 56.100 -0.281 0.000 0.881 111 R CB 1.322 31.434 30.300 -0.313 0.000 1.159 111 R HN 0.863 nan 8.270 nan 0.000 0.450 112 R N 2.775 122.695 120.500 -0.966 0.000 2.539 112 R HA 0.141 4.481 4.340 0.001 0.000 0.275 112 R C -0.737 175.154 176.300 -0.682 0.000 1.077 112 R CA 0.114 55.359 56.100 -1.425 0.000 1.097 112 R CB 0.811 30.245 30.300 -1.444 0.000 1.018 112 R HN 0.711 nan 8.270 nan 0.000 0.483 113 E N 1.445 121.312 120.200 -0.554 0.000 2.393 113 E HA 0.302 4.652 4.350 0.001 0.000 0.265 113 E C 0.200 176.657 176.600 -0.238 0.000 0.941 113 E CA -0.641 55.591 56.400 -0.280 0.000 0.801 113 E CB 1.423 31.025 29.700 -0.162 0.000 1.313 113 E HN 0.663 nan 8.360 nan 0.000 0.435 114 A N 1.017 123.752 122.820 -0.141 0.000 1.978 114 A HA -0.207 4.114 4.320 0.001 0.000 0.220 114 A C 1.252 178.787 177.584 -0.081 0.000 1.170 114 A CA 2.381 54.358 52.037 -0.101 0.000 0.636 114 A CB -0.516 18.446 19.000 -0.063 0.000 0.810 114 A HN 0.642 nan 8.150 nan 0.000 0.448 115 D N -3.412 116.943 120.400 -0.075 0.000 2.469 115 D HA 0.420 5.060 4.640 0.001 0.000 0.213 115 D C 0.717 177.007 176.300 -0.017 0.000 1.135 115 D CA 0.840 54.816 54.000 -0.040 0.000 0.834 115 D CB 0.035 40.816 40.800 -0.032 0.000 1.009 115 D HN 0.543 nan 8.370 nan 0.000 0.507 116 G N -1.074 107.697 108.800 -0.048 0.000 2.335 116 G HA2 0.375 4.335 3.960 0.001 0.000 0.291 116 G HA3 0.375 4.335 3.960 0.001 0.000 0.291 116 G C -2.096 172.769 174.900 -0.058 0.000 1.261 116 G CA -1.083 44.055 45.100 0.065 0.000 0.871 116 G HN -0.001 nan 8.290 nan 0.000 0.491 117 W N 0.380 121.741 121.300 0.103 0.000 2.844 117 W HA 0.883 5.542 4.660 -0.002 0.000 0.340 117 W C 0.244 176.865 176.519 0.169 0.000 1.093 117 W CA -0.609 56.794 57.345 0.095 0.000 1.212 117 W CB 2.043 31.526 29.460 0.039 0.000 1.422 117 W HN 0.463 nan 8.180 nan 0.000 0.515 121 L N 1.316 122.482 121.223 -0.096 0.000 2.505 121 L HA 0.901 5.241 4.340 0.001 0.000 0.259 121 L C -1.507 175.322 176.870 -0.068 0.000 0.952 121 L CA -0.357 54.520 54.840 0.062 0.000 0.840 121 L CB 2.153 44.241 42.059 0.048 0.000 1.358 121 L HN 0.487 nan 8.230 nan 0.000 0.409 122 H N 2.536 121.639 119.070 0.056 0.000 2.744 122 H HA 0.474 5.031 4.556 0.002 0.000 0.339 122 H C -1.867 173.544 175.328 0.138 0.000 1.004 122 H CA -0.343 55.730 56.048 0.041 0.000 1.257 122 H CB 1.072 30.970 29.762 0.226 0.000 1.552 122 H HN 0.741 nan 8.280 nan 0.000 0.522 123 H N 4.188 123.052 119.070 -0.344 0.000 2.860 123 H HA 0.671 5.228 4.556 0.000 0.000 0.312 123 H C -1.284 173.847 175.328 -0.329 0.000 0.995 123 H CA -0.821 55.071 56.048 -0.260 0.000 1.311 123 H CB 0.576 30.264 29.762 -0.124 0.000 1.478 123 H HN 0.791 nan 8.280 nan 0.000 0.508 124 A N 3.588 126.362 122.820 -0.077 0.000 2.312 124 A HA 0.646 4.966 4.320 0.001 0.000 0.328 124 A C -0.618 177.043 177.584 0.128 0.000 1.158 124 A CA -0.252 51.789 52.037 0.007 0.000 0.821 124 A CB 0.869 19.932 19.000 0.106 0.000 1.170 124 A HN 0.715 nan 8.150 nan 0.000 0.490 125 S N 1.307 117.050 115.700 0.071 0.000 2.537 125 S HA 0.798 5.269 4.470 0.001 0.000 0.270 125 S C -3.356 171.258 174.600 0.023 0.000 1.142 125 S CA -1.302 56.931 58.200 0.054 0.000 0.870 125 S CB 1.681 64.891 63.200 0.017 0.000 1.112 125 S HN 0.428 nan 8.310 nan 0.000 0.466 126 P HA 0.525 nan 4.420 nan 0.000 0.276 126 P C -1.133 176.161 177.300 -0.010 0.000 1.252 126 P CA -0.682 62.421 63.100 0.004 0.000 0.802 126 P CB 0.397 32.103 31.700 0.010 0.000 1.035 127 L N 0.169 121.381 121.223 -0.018 0.000 2.333 127 L HA 0.323 4.664 4.340 0.001 0.000 0.280 127 L C 0.981 177.846 176.870 -0.008 0.000 1.004 127 L CA -0.771 54.058 54.840 -0.018 0.000 0.820 127 L CB 1.708 43.749 42.059 -0.029 0.000 1.247 127 L HN 0.325 nan 8.230 nan 0.000 0.416 128 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 128 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 128 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 128 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481