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 2wdg_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 R N -0.208 120.311 120.500 0.031 0.000 2.767 3 R HA 0.253 4.593 4.340 -0.000 0.000 0.264 3 R C 0.363 176.686 176.300 0.039 0.000 0.987 3 R CA 1.016 57.137 56.100 0.036 0.000 1.114 3 R CB 0.331 30.649 30.300 0.031 0.000 0.976 3 R HN 0.584 nan 8.270 nan 0.000 0.437 4 I N -0.382 120.217 120.570 0.047 0.000 4.305 4 I HA 0.303 4.473 4.170 -0.000 0.000 0.258 4 I C 0.024 176.172 176.117 0.052 0.000 0.792 4 I CA -0.558 60.773 61.300 0.053 0.000 2.590 4 I CB 0.010 38.052 38.000 0.070 0.000 1.507 4 I HN 0.598 nan 8.210 nan 0.000 0.504 5 A N 0.220 123.078 122.820 0.064 0.000 2.337 5 A HA 0.679 4.999 4.320 -0.000 0.000 0.331 5 A C 0.512 178.129 177.584 0.056 0.000 1.137 5 A CA 0.151 52.224 52.037 0.060 0.000 0.807 5 A CB 0.765 19.812 19.000 0.078 0.000 1.250 5 A HN 0.934 nan 8.150 nan 0.000 0.468 6 G N -0.309 108.516 108.800 0.042 0.000 3.181 6 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.322 6 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.322 6 G C 0.489 175.406 174.900 0.028 0.000 1.246 6 G CA 1.272 46.391 45.100 0.032 0.000 0.989 6 G HN 1.923 nan 8.290 nan 0.000 0.607 7 V N 1.037 120.971 119.914 0.033 0.000 3.590 7 V HA 0.316 4.436 4.120 -0.000 0.000 0.389 7 V C -0.059 176.060 176.094 0.042 0.000 1.545 7 V CA 0.239 62.557 62.300 0.030 0.000 1.448 7 V CB 0.867 32.701 31.823 0.019 0.000 1.105 7 V HN 0.570 nan 8.190 nan 0.000 0.537 8 E N 1.468 121.702 120.200 0.056 0.000 2.194 8 E HA 0.551 4.901 4.350 -0.000 0.000 0.284 8 E C -1.073 175.571 176.600 0.072 0.000 1.035 8 E CA -0.312 56.132 56.400 0.074 0.000 0.836 8 E CB 1.683 31.440 29.700 0.095 0.000 1.070 8 E HN 0.257 nan 8.360 nan 0.000 0.401 9 I N 5.669 126.285 120.570 0.077 0.000 2.563 9 I HA 0.174 4.344 4.170 -0.000 0.000 0.276 9 I C -1.973 174.195 176.117 0.084 0.000 1.074 9 I CA -1.883 59.458 61.300 0.067 0.000 1.124 9 I CB 0.920 38.951 38.000 0.052 0.000 1.225 9 I HN 0.380 nan 8.210 nan 0.000 0.482 10 P HA 0.406 nan 4.420 nan 0.000 0.280 10 P C -0.432 176.895 177.300 0.045 0.000 1.278 10 P CA -0.391 62.748 63.100 0.065 0.000 0.787 10 P CB 1.173 32.864 31.700 -0.014 0.000 1.163 11 R N -1.765 118.749 120.500 0.023 0.000 2.728 11 R HA 0.176 4.516 4.340 -0.000 0.000 0.274 11 R C 0.250 176.552 176.300 0.004 0.000 1.030 11 R CA -0.883 55.231 56.100 0.024 0.000 0.876 11 R CB 0.602 30.931 30.300 0.050 0.000 1.259 11 R HN 0.382 nan 8.270 nan 0.000 0.468 12 N N 1.269 119.974 118.700 0.008 0.000 2.355 12 N HA -0.240 4.500 4.740 -0.000 0.000 0.247 12 N C -0.960 174.546 175.510 -0.007 0.000 1.092 12 N CA 1.544 54.596 53.050 0.004 0.000 0.826 12 N CB -0.475 38.020 38.487 0.014 0.000 1.108 12 N HN 0.273 nan 8.380 nan 0.000 0.596 13 K N 0.722 121.105 120.400 -0.029 0.000 2.471 13 K HA 0.253 4.573 4.320 -0.000 0.000 0.252 13 K C -0.287 176.276 176.600 -0.063 0.000 0.938 13 K CA -0.792 55.466 56.287 -0.049 0.000 0.796 13 K CB 2.066 34.516 32.500 -0.085 0.000 1.161 13 K HN 0.121 nan 8.250 nan 0.000 0.425 14 R N 1.538 122.010 120.500 -0.046 0.000 2.489 14 R HA -0.118 4.222 4.340 -0.000 0.000 0.287 14 R C 1.280 177.545 176.300 -0.058 0.000 0.902 14 R CA 0.104 56.179 56.100 -0.042 0.000 1.136 14 R CB -0.774 29.506 30.300 -0.032 0.000 0.872 14 R HN 0.547 nan 8.270 nan 0.000 0.421 15 V N 0.155 120.043 119.914 -0.043 0.000 2.357 15 V HA -0.379 3.741 4.120 -0.000 0.000 0.257 15 V C 1.803 177.870 176.094 -0.045 0.000 1.082 15 V CA 2.239 64.515 62.300 -0.041 0.000 1.078 15 V CB -0.846 30.965 31.823 -0.019 0.000 0.663 15 V HN 0.920 nan 8.190 nan 0.000 0.455 16 D N 0.928 121.305 120.400 -0.038 0.000 2.351 16 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 16 D C 1.579 177.846 176.300 -0.055 0.000 0.968 16 D CA 1.665 55.647 54.000 -0.029 0.000 0.899 16 D CB -0.383 40.406 40.800 -0.019 0.000 0.907 16 D HN 0.550 nan 8.370 nan 0.000 0.514 17 V N -0.912 118.938 119.914 -0.106 0.000 3.572 17 V HA 0.345 4.465 4.120 -0.000 0.000 0.260 17 V C 2.458 178.336 176.094 -0.360 0.000 1.324 17 V CA 0.306 62.495 62.300 -0.185 0.000 1.068 17 V CB -0.009 31.705 31.823 -0.182 0.000 0.837 17 V HN 0.260 nan 8.190 nan 0.000 0.450 18 A N 0.886 123.539 122.820 -0.278 0.000 1.972 18 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 18 A C 2.099 179.576 177.584 -0.178 0.000 1.169 18 A CA 1.510 53.374 52.037 -0.288 0.000 0.635 18 A CB -0.382 18.537 19.000 -0.134 0.000 0.810 18 A HN 0.370 nan 8.150 nan 0.000 0.446 19 L N -0.423 120.747 121.223 -0.089 0.000 2.156 19 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 19 L C 2.555 179.436 176.870 0.018 0.000 1.095 19 L CA 2.045 56.887 54.840 0.003 0.000 0.770 19 L CB -2.026 40.060 42.059 0.045 0.000 0.914 19 L HN 0.343 nan 8.230 nan 0.000 0.439 20 T N -0.698 113.836 114.554 -0.032 0.000 2.737 20 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 20 T C 1.451 176.293 174.700 0.236 0.000 1.040 20 T CA 1.238 63.372 62.100 0.057 0.000 1.142 20 T CB -0.408 68.484 68.868 0.040 0.000 0.861 20 T HN 0.357 nan 8.240 nan 0.000 0.456 21 Y N 0.862 121.176 120.300 0.024 0.000 2.487 21 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 21 Y C 0.446 176.377 175.900 0.051 0.000 1.191 21 Y CA -0.641 57.479 58.100 0.034 0.000 1.279 21 Y CB -0.642 37.838 38.460 0.033 0.000 1.122 21 Y HN 0.204 nan 8.280 nan 0.000 0.500 22 I N -0.614 120.072 120.570 0.193 0.000 2.474 22 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 22 I C -0.642 175.546 176.117 0.119 0.000 1.005 22 I CA -1.202 60.189 61.300 0.152 0.000 1.113 22 I CB 1.494 39.569 38.000 0.126 0.000 1.289 22 I HN -0.044 nan 8.210 nan 0.000 0.436 23 Y N 4.993 125.316 120.300 0.038 0.000 2.584 23 Y HA 0.415 4.965 4.550 -0.000 0.000 0.351 23 Y C 1.040 176.928 175.900 -0.018 0.000 1.030 23 Y CA 1.150 59.255 58.100 0.007 0.000 1.332 23 Y CB 0.268 38.731 38.460 0.004 0.000 1.148 23 Y HN 0.814 nan 8.280 nan 0.000 0.528 24 G N 4.536 113.113 108.800 -0.372 0.000 2.296 24 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.188 24 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.188 24 G C -0.595 174.117 174.900 -0.313 0.000 1.000 24 G CA -0.133 44.773 45.100 -0.322 0.000 0.672 24 G HN 0.480 nan 8.290 nan 0.000 0.483 25 I N 2.653 123.112 120.570 -0.185 0.000 2.359 25 I HA 0.647 4.817 4.170 -0.000 0.000 0.284 25 I C 1.045 177.108 176.117 -0.088 0.000 1.018 25 I CA -0.109 61.115 61.300 -0.127 0.000 1.173 25 I CB 1.188 39.199 38.000 0.019 0.000 1.326 25 I HN 0.227 nan 8.210 nan 0.000 0.462 26 G N 3.441 112.171 108.800 -0.116 0.000 2.543 26 G HA2 0.261 4.221 3.960 -0.000 0.000 0.267 26 G HA3 0.261 4.221 3.960 -0.000 0.000 0.267 26 G C 0.653 175.533 174.900 -0.032 0.000 1.406 26 G CA -0.331 44.726 45.100 -0.071 0.000 1.048 26 G HN 0.450 nan 8.290 nan 0.000 0.548 27 K N -0.605 119.783 120.400 -0.020 0.000 2.439 27 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 27 K C 2.136 178.736 176.600 -0.000 0.000 1.041 27 K CA 1.472 57.756 56.287 -0.005 0.000 0.970 27 K CB -0.397 32.102 32.500 -0.002 0.000 0.773 27 K HN 0.350 nan 8.250 nan 0.000 0.479 28 A N 0.699 123.509 122.820 -0.017 0.000 1.835 28 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 28 A C 1.728 179.327 177.584 0.025 0.000 1.210 28 A CA 0.832 52.864 52.037 -0.008 0.000 0.605 28 A CB -0.326 18.650 19.000 -0.039 0.000 0.860 28 A HN 0.289 nan 8.150 nan 0.000 0.447 29 R N 0.093 120.582 120.500 -0.018 0.000 2.366 29 R HA 0.139 4.479 4.340 -0.000 0.000 0.201 29 R C 1.545 177.975 176.300 0.217 0.000 1.057 29 R CA 0.347 56.492 56.100 0.075 0.000 1.086 29 R CB -0.350 29.785 30.300 -0.274 0.000 0.914 29 R HN 0.548 nan 8.270 nan 0.000 0.476 30 A N 1.621 124.513 122.820 0.119 0.000 1.974 30 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 30 A C 1.642 179.288 177.584 0.103 0.000 1.479 30 A CA 0.385 52.487 52.037 0.108 0.000 0.615 30 A CB -0.172 18.857 19.000 0.047 0.000 1.130 30 A HN 0.090 nan 8.150 nan 0.000 0.497 31 K N 0.059 120.497 120.400 0.062 0.000 2.127 31 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 31 K C 1.928 178.564 176.600 0.061 0.000 1.047 31 K CA 1.477 57.791 56.287 0.044 0.000 0.927 31 K CB -0.110 32.407 32.500 0.028 0.000 0.716 31 K HN 0.547 nan 8.250 nan 0.000 0.450 32 E N 0.799 121.063 120.200 0.106 0.000 2.265 32 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 32 E C 1.448 178.154 176.600 0.177 0.000 0.996 32 E CA 1.141 57.627 56.400 0.144 0.000 0.832 32 E CB 0.135 29.954 29.700 0.198 0.000 0.756 32 E HN 0.341 nan 8.360 nan 0.000 0.491 33 A N 0.017 122.964 122.820 0.213 0.000 2.169 33 A HA 0.172 4.492 4.320 -0.000 0.000 0.210 33 A C 2.083 179.620 177.584 -0.079 0.000 1.168 33 A CA -0.190 51.958 52.037 0.184 0.000 0.813 33 A CB -0.035 19.248 19.000 0.472 0.000 0.861 33 A HN 0.219 nan 8.150 nan 0.000 0.481 34 L N 0.099 121.310 121.223 -0.021 0.000 2.395 34 L HA -0.090 4.250 4.340 -0.000 0.000 0.218 34 L C 2.461 179.270 176.870 -0.101 0.000 1.130 34 L CA 1.359 56.165 54.840 -0.056 0.000 0.826 34 L CB -0.208 41.841 42.059 -0.016 0.000 0.941 34 L HN 0.710 nan 8.230 nan 0.000 0.451 35 E N -0.381 119.753 120.200 -0.109 0.000 2.102 35 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 35 E C 1.533 178.019 176.600 -0.189 0.000 0.971 35 E CA 0.274 56.608 56.400 -0.109 0.000 0.821 35 E CB -0.007 29.655 29.700 -0.063 0.000 0.777 35 E HN 0.094 nan 8.360 nan 0.000 0.460 36 K N 0.847 121.051 120.400 -0.327 0.000 2.525 36 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 36 K C 1.663 177.906 176.600 -0.595 0.000 1.029 36 K CA 1.361 57.346 56.287 -0.502 0.000 1.029 36 K CB 0.371 32.407 32.500 -0.774 0.000 0.814 36 K HN 0.500 nan 8.250 nan 0.000 0.503 37 T N -4.859 109.425 114.554 -0.449 0.000 2.987 37 T HA 0.217 4.567 4.350 -0.000 0.000 0.248 37 T C 1.264 175.867 174.700 -0.162 0.000 0.997 37 T CA 0.510 62.434 62.100 -0.293 0.000 1.013 37 T CB 0.454 69.187 68.868 -0.225 0.000 1.077 37 T HN 0.157 nan 8.240 nan 0.000 0.483 38 G N 1.861 110.574 108.800 -0.145 0.000 2.171 38 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.238 38 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.238 38 G C -0.154 174.708 174.900 -0.063 0.000 1.039 38 G CA 0.014 45.060 45.100 -0.091 0.000 0.759 38 G HN 0.691 nan 8.290 nan 0.000 0.501 39 I N 0.326 120.860 120.570 -0.060 0.000 2.378 39 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 39 I C 0.562 176.661 176.117 -0.031 0.000 0.992 39 I CA -1.194 60.083 61.300 -0.039 0.000 1.154 39 I CB 1.452 39.434 38.000 -0.031 0.000 1.315 39 I HN 0.129 nan 8.210 nan 0.000 0.448 40 N N 7.908 126.593 118.700 -0.024 0.000 2.293 40 N HA -0.013 4.727 4.740 -0.000 0.000 0.253 40 N C -1.911 173.588 175.510 -0.017 0.000 1.248 40 N CA -0.640 52.398 53.050 -0.020 0.000 0.845 40 N CB 0.827 39.304 38.487 -0.017 0.000 1.073 40 N HN 0.287 nan 8.380 nan 0.000 0.464 41 P HA 0.045 nan 4.420 nan 0.000 0.222 41 P C 0.274 177.565 177.300 -0.015 0.000 1.153 41 P CA 0.927 64.019 63.100 -0.013 0.000 0.798 41 P CB 0.195 31.890 31.700 -0.009 0.000 0.796 42 A N -0.613 122.198 122.820 -0.014 0.000 2.021 42 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 42 A C 1.058 178.634 177.584 -0.014 0.000 1.163 42 A CA 0.813 52.842 52.037 -0.014 0.000 0.676 42 A CB -1.698 17.296 19.000 -0.011 0.000 0.818 42 A HN 0.270 nan 8.150 nan 0.000 0.453 43 T N 0.210 114.756 114.554 -0.014 0.000 2.908 43 T HA 0.230 4.580 4.350 -0.000 0.000 0.301 43 T C 0.365 175.057 174.700 -0.014 0.000 1.019 43 T CA -0.593 61.500 62.100 -0.013 0.000 1.152 43 T CB 0.422 69.283 68.868 -0.012 0.000 0.966 43 T HN 0.286 nan 8.240 nan 0.000 0.540 44 R N 2.347 122.839 120.500 -0.013 0.000 2.905 44 R HA 0.093 4.433 4.340 -0.000 0.000 0.273 44 R C 1.519 177.810 176.300 -0.014 0.000 1.033 44 R CA -0.335 55.757 56.100 -0.014 0.000 1.182 44 R CB 0.065 30.359 30.300 -0.010 0.000 1.097 44 R HN 0.629 nan 8.270 nan 0.000 0.504 45 V N 1.571 121.476 119.914 -0.015 0.000 2.951 45 V HA -0.145 3.975 4.120 -0.000 0.000 0.255 45 V C 1.890 177.982 176.094 -0.003 0.000 1.088 45 V CA 1.660 63.954 62.300 -0.011 0.000 1.109 45 V CB -0.497 31.316 31.823 -0.017 0.000 0.724 45 V HN 0.711 nan 8.190 nan 0.000 0.471 46 K N 0.851 121.250 120.400 -0.002 0.000 2.487 46 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 46 K C -0.768 175.832 176.600 0.001 0.000 1.027 46 K CA 0.540 56.828 56.287 0.002 0.000 1.054 46 K CB -0.074 32.428 32.500 0.004 0.000 0.824 46 K HN 0.451 nan 8.250 nan 0.000 0.510 47 D N 2.253 122.653 120.400 -0.001 0.000 2.473 47 D HA 0.405 5.045 4.640 -0.000 0.000 0.253 47 D C -1.102 175.196 176.300 -0.003 0.000 1.233 47 D CA -0.546 53.453 54.000 -0.002 0.000 0.908 47 D CB 1.492 42.290 40.800 -0.003 0.000 1.170 47 D HN 0.282 nan 8.370 nan 0.000 0.558 48 L N -0.967 120.255 121.223 -0.002 0.000 3.729 48 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 48 L C -0.833 176.037 176.870 -0.001 0.000 0.992 48 L CA -1.089 53.750 54.840 -0.003 0.000 1.118 48 L CB 0.429 42.486 42.059 -0.003 0.000 1.885 48 L HN 0.193 nan 8.230 nan 0.000 0.531 49 T N 0.880 115.432 114.554 -0.002 0.000 2.785 49 T HA 0.008 4.358 4.350 -0.000 0.000 0.341 49 T C 1.141 175.841 174.700 0.000 0.000 1.093 49 T CA 0.175 62.274 62.100 -0.002 0.000 1.103 49 T CB 0.542 69.408 68.868 -0.004 0.000 1.011 49 T HN 0.742 nan 8.240 nan 0.000 0.549 50 E N 0.271 120.472 120.200 0.001 0.000 2.347 50 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 50 E C 2.201 178.802 176.600 0.002 0.000 1.008 50 E CA 0.853 57.255 56.400 0.003 0.000 0.852 50 E CB -0.679 29.023 29.700 0.003 0.000 0.783 50 E HN 0.686 nan 8.360 nan 0.000 0.505 51 A N 1.907 124.726 122.820 -0.000 0.000 1.821 51 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 51 A C 2.054 179.636 177.584 -0.003 0.000 1.214 51 A CA 1.465 53.500 52.037 -0.002 0.000 0.608 51 A CB -0.726 18.270 19.000 -0.005 0.000 0.862 51 A HN 0.191 nan 8.150 nan 0.000 0.448 52 E N -0.516 119.681 120.200 -0.005 0.000 2.136 52 E HA -0.240 4.110 4.350 -0.000 0.000 0.208 52 E C 1.974 178.575 176.600 0.001 0.000 1.035 52 E CA 1.783 58.180 56.400 -0.006 0.000 0.838 52 E CB -0.520 29.176 29.700 -0.007 0.000 0.748 52 E HN 0.385 nan 8.360 nan 0.000 0.459 53 V N 0.574 120.492 119.914 0.005 0.000 2.216 53 V HA -0.250 3.870 4.120 -0.000 0.000 0.243 53 V C 2.344 178.448 176.094 0.016 0.000 1.044 53 V CA 1.751 64.058 62.300 0.012 0.000 0.995 53 V CB -0.548 31.282 31.823 0.012 0.000 0.633 53 V HN 0.140 nan 8.190 nan 0.000 0.446 54 V N 0.425 120.347 119.914 0.013 0.000 2.453 54 V HA -0.317 3.803 4.120 -0.000 0.000 0.252 54 V C 2.545 178.648 176.094 0.015 0.000 1.068 54 V CA 2.482 64.790 62.300 0.013 0.000 1.070 54 V CB -1.002 30.826 31.823 0.009 0.000 0.664 54 V HN 0.524 nan 8.190 nan 0.000 0.461 55 R N -0.295 120.211 120.500 0.010 0.000 2.073 55 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 55 R C 2.383 178.695 176.300 0.020 0.000 1.134 55 R CA 1.631 57.734 56.100 0.006 0.000 0.952 55 R CB -0.340 29.956 30.300 -0.007 0.000 0.850 55 R HN 0.411 nan 8.270 nan 0.000 0.433 56 L N 1.585 122.822 121.223 0.023 0.000 2.046 56 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 56 L C 2.466 179.385 176.870 0.081 0.000 1.077 56 L CA 1.845 56.713 54.840 0.048 0.000 0.747 56 L CB -1.051 41.031 42.059 0.039 0.000 0.896 56 L HN 0.305 nan 8.230 nan 0.000 0.432 57 R N -0.356 120.176 120.500 0.054 0.000 2.091 57 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 57 R C 1.954 178.271 176.300 0.029 0.000 1.136 57 R CA 1.375 57.502 56.100 0.045 0.000 0.959 57 R CB 0.002 30.322 30.300 0.033 0.000 0.856 57 R HN 0.366 nan 8.270 nan 0.000 0.437 58 E N 0.109 120.327 120.200 0.029 0.000 2.065 58 E HA -0.254 4.096 4.350 -0.000 0.000 0.201 58 E C 1.621 178.222 176.600 0.001 0.000 1.016 58 E CA 1.384 57.793 56.400 0.014 0.000 0.818 58 E CB -0.746 28.968 29.700 0.023 0.000 0.749 58 E HN 0.380 nan 8.360 nan 0.000 0.453 59 Y N 1.752 121.981 120.300 -0.117 0.000 2.194 59 Y HA -0.284 4.266 4.550 -0.000 0.000 0.239 59 Y C 2.519 178.246 175.900 -0.289 0.000 1.040 59 Y CA 1.524 59.502 58.100 -0.203 0.000 1.036 59 Y CB -0.914 37.434 38.460 -0.187 0.000 0.992 59 Y HN -0.184 nan 8.280 nan 0.000 0.486 60 V N 0.890 120.651 119.914 -0.257 0.000 2.233 60 V HA -0.457 3.663 4.120 -0.000 0.000 0.256 60 V C 2.320 178.289 176.094 -0.209 0.000 1.069 60 V CA 2.627 64.760 62.300 -0.279 0.000 1.054 60 V CB -1.114 30.780 31.823 0.118 0.000 0.664 60 V HN 0.625 nan 8.190 nan 0.000 0.453 61 E N -0.263 119.901 120.200 -0.060 0.000 2.273 61 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 61 E C 1.714 178.277 176.600 -0.063 0.000 1.002 61 E CA 1.817 58.209 56.400 -0.014 0.000 0.828 61 E CB -0.014 29.690 29.700 0.008 0.000 0.747 61 E HN 0.811 nan 8.360 nan 0.000 0.491 62 N N -1.746 116.852 118.700 -0.170 0.000 2.516 62 N HA 0.016 4.756 4.740 -0.000 0.000 0.197 62 N C 1.235 176.567 175.510 -0.296 0.000 1.064 62 N CA 0.709 53.658 53.050 -0.168 0.000 0.866 62 N CB 0.139 38.547 38.487 -0.131 0.000 1.255 62 N HN -0.086 nan 8.380 nan 0.000 0.447 63 T N 0.378 114.559 114.554 -0.622 0.000 2.848 63 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 63 T C -0.006 174.311 174.700 -0.638 0.000 1.081 63 T CA 1.673 63.196 62.100 -0.962 0.000 1.125 63 T CB -0.162 67.454 68.868 -2.086 0.000 0.848 63 T HN 0.497 nan 8.240 nan 0.000 0.503 64 W N -1.139 120.063 121.300 -0.163 0.000 3.029 64 W HA 0.666 5.326 4.660 -0.000 0.000 0.381 64 W C -1.496 174.988 176.519 -0.058 0.000 1.931 64 W CA -1.160 56.126 57.345 -0.098 0.000 1.583 64 W CB 0.278 29.680 29.460 -0.097 0.000 1.333 64 W HN -0.174 nan 8.180 nan 0.000 0.648 65 K N 0.924 121.571 120.400 0.412 0.000 2.622 65 K HA 0.555 4.875 4.320 -0.000 0.000 0.263 65 K C -1.961 174.667 176.600 0.046 0.000 0.947 65 K CA -0.449 55.957 56.287 0.199 0.000 0.885 65 K CB 1.139 33.716 32.500 0.129 0.000 1.362 65 K HN 0.849 nan 8.250 nan 0.000 0.413 66 L N 1.826 123.122 121.223 0.122 0.000 5.602 66 L HA -0.057 4.283 4.340 -0.000 0.000 0.233 66 L C -0.958 176.026 176.870 0.190 0.000 1.128 66 L CA -0.686 54.252 54.840 0.165 0.000 0.716 66 L CB 0.339 42.492 42.059 0.158 0.000 1.411 66 L HN 0.850 nan 8.230 nan 0.000 0.183 67 E N 2.433 122.756 120.200 0.206 0.000 3.288 67 E HA 0.259 4.609 4.350 -0.000 0.000 0.237 67 E C 1.064 177.672 176.600 0.015 0.000 0.958 67 E CA 2.324 58.789 56.400 0.107 0.000 0.947 67 E CB -0.168 29.587 29.700 0.092 0.000 0.896 67 E HN 0.826 nan 8.360 nan 0.000 0.566 68 G N 4.169 112.930 108.800 -0.065 0.000 5.005 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.251 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.251 68 G C -0.067 174.825 174.900 -0.013 0.000 1.536 68 G CA 0.202 45.267 45.100 -0.058 0.000 1.060 68 G HN 0.696 nan 8.290 nan 0.000 0.683 69 E N -0.160 120.051 120.200 0.019 0.000 2.683 69 E HA 0.608 4.958 4.350 -0.000 0.000 0.389 69 E C -0.018 176.608 176.600 0.045 0.000 1.040 69 E CA 0.332 56.751 56.400 0.030 0.000 0.739 69 E CB 0.247 29.955 29.700 0.014 0.000 1.597 69 E HN 0.699 nan 8.360 nan 0.000 0.381 70 L N 2.617 123.888 121.223 0.080 0.000 2.865 70 L HA 0.412 4.752 4.340 -0.000 0.000 0.167 70 L C 1.973 178.904 176.870 0.103 0.000 1.135 70 L CA -0.074 54.834 54.840 0.114 0.000 0.895 70 L CB -0.019 42.160 42.059 0.200 0.000 1.643 70 L HN 0.391 nan 8.230 nan 0.000 0.518 71 R N 1.021 121.577 120.500 0.094 0.000 2.178 71 R HA -0.227 4.113 4.340 -0.000 0.000 0.257 71 R C 1.738 178.014 176.300 -0.041 0.000 1.163 71 R CA 2.250 58.322 56.100 -0.047 0.000 0.981 71 R CB -0.386 29.649 30.300 -0.443 0.000 0.878 71 R HN 0.573 nan 8.270 nan 0.000 0.454 72 A N -0.541 122.257 122.820 -0.036 0.000 2.169 72 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 72 A C 1.877 179.457 177.584 -0.007 0.000 1.153 72 A CA 1.022 53.042 52.037 -0.029 0.000 0.756 72 A CB -0.292 18.691 19.000 -0.029 0.000 0.813 72 A HN 0.587 nan 8.150 nan 0.000 0.471 73 E N -0.354 119.854 120.200 0.013 0.000 2.170 73 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 73 E C 1.337 177.948 176.600 0.018 0.000 0.981 73 E CA 0.850 57.260 56.400 0.018 0.000 0.830 73 E CB 0.128 29.846 29.700 0.029 0.000 0.775 73 E HN 0.303 nan 8.360 nan 0.000 0.470 74 V N 1.136 121.065 119.914 0.026 0.000 3.041 74 V HA -0.090 4.030 4.120 -0.000 0.000 0.260 74 V C 2.082 178.175 176.094 -0.001 0.000 1.105 74 V CA 1.097 63.412 62.300 0.025 0.000 1.125 74 V CB -0.237 31.618 31.823 0.054 0.000 0.730 74 V HN 0.348 nan 8.190 nan 0.000 0.479 75 A N 1.018 123.830 122.820 -0.013 0.000 1.823 75 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 75 A C 2.428 179.994 177.584 -0.029 0.000 1.227 75 A CA 1.932 53.949 52.037 -0.032 0.000 0.616 75 A CB -1.257 17.722 19.000 -0.035 0.000 0.874 75 A HN 0.562 nan 8.150 nan 0.000 0.455 76 A N -0.399 122.410 122.820 -0.019 0.000 2.139 76 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 76 A C 1.963 179.542 177.584 -0.008 0.000 1.159 76 A CA 1.936 53.965 52.037 -0.014 0.000 0.662 76 A CB -0.897 18.098 19.000 -0.008 0.000 0.796 76 A HN 0.640 nan 8.150 nan 0.000 0.463 77 N N 0.774 119.472 118.700 -0.003 0.000 2.006 77 N HA -0.145 4.595 4.740 -0.000 0.000 0.196 77 N C 1.590 177.106 175.510 0.009 0.000 1.057 77 N CA 2.075 55.129 53.050 0.008 0.000 0.853 77 N CB -0.387 38.109 38.487 0.016 0.000 1.051 77 N HN 0.531 nan 8.380 nan 0.000 0.423 78 I N 0.996 121.562 120.570 -0.007 0.000 2.423 78 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 78 I C 2.340 178.443 176.117 -0.024 0.000 1.151 78 I CA 0.807 62.095 61.300 -0.019 0.000 1.421 78 I CB -0.187 37.716 38.000 -0.162 0.000 1.079 78 I HN 0.188 nan 8.210 nan 0.000 0.431 79 K N 0.827 121.209 120.400 -0.029 0.000 1.991 79 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 79 K C 2.220 178.818 176.600 -0.003 0.000 1.049 79 K CA 1.554 57.828 56.287 -0.022 0.000 0.932 79 K CB -0.292 32.196 32.500 -0.020 0.000 0.717 79 K HN 0.161 nan 8.250 nan 0.000 0.441 80 R N 1.199 121.702 120.500 0.004 0.000 2.196 80 R HA -0.206 4.134 4.340 -0.000 0.000 0.259 80 R C 1.840 178.151 176.300 0.018 0.000 1.154 80 R CA 1.749 57.856 56.100 0.012 0.000 0.976 80 R CB -0.567 29.742 30.300 0.015 0.000 0.888 80 R HN 0.196 nan 8.270 nan 0.000 0.453 81 L N 1.763 123.002 121.223 0.028 0.000 2.784 81 L HA -0.072 4.268 4.340 -0.000 0.000 0.247 81 L C 1.798 178.685 176.870 0.028 0.000 1.162 81 L CA 0.112 54.974 54.840 0.036 0.000 0.881 81 L CB -0.486 41.612 42.059 0.065 0.000 1.032 81 L HN 0.403 nan 8.230 nan 0.000 0.446 82 M N -0.560 119.050 119.600 0.017 0.000 2.551 82 M HA 0.135 4.615 4.480 -0.000 0.000 0.252 82 M C 0.295 176.603 176.300 0.013 0.000 1.219 82 M CA -0.200 55.107 55.300 0.011 0.000 0.978 82 M CB -0.702 31.899 32.600 0.002 0.000 1.533 82 M HN 0.090 nan 8.290 nan 0.000 0.474 83 D N 2.103 122.513 120.400 0.017 0.000 1.944 83 D HA -0.106 4.534 4.640 -0.000 0.000 0.262 83 D C 1.485 177.796 176.300 0.018 0.000 1.127 83 D CA -0.001 54.009 54.000 0.016 0.000 0.957 83 D CB -0.013 40.798 40.800 0.019 0.000 1.227 83 D HN 0.224 nan 8.370 nan 0.000 0.483 84 I N -0.695 119.886 120.570 0.019 0.000 2.916 84 I HA 0.081 4.251 4.170 -0.000 0.000 0.267 84 I C 1.357 177.489 176.117 0.026 0.000 1.263 84 I CA 1.364 62.676 61.300 0.020 0.000 1.471 84 I CB -1.437 36.575 38.000 0.019 0.000 1.089 84 I HN 0.762 nan 8.210 nan 0.000 0.468 85 G N 1.724 110.542 108.800 0.030 0.000 2.756 85 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.151 85 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.151 85 G C 0.273 175.206 174.900 0.055 0.000 1.071 85 G CA -0.389 44.734 45.100 0.038 0.000 0.881 85 G HN 0.427 nan 8.290 nan 0.000 0.517 86 C N -0.606 118.725 119.300 0.052 0.000 2.597 86 C HA 0.375 4.835 4.460 -0.000 0.000 0.412 86 C C 1.831 176.879 174.990 0.097 0.000 1.348 86 C CA 0.090 59.151 59.018 0.072 0.000 1.769 86 C CB -0.355 27.417 27.740 0.053 0.000 2.641 86 C HN 0.889 nan 8.230 nan 0.000 0.612 87 Y N 2.436 122.736 120.300 -0.001 0.000 2.081 87 Y HA -0.186 4.364 4.550 -0.000 0.000 0.280 87 Y C 2.792 178.682 175.900 -0.016 0.000 1.163 87 Y CA 2.563 60.659 58.100 -0.007 0.000 1.135 87 Y CB -0.550 37.903 38.460 -0.012 0.000 0.970 87 Y HN 0.835 nan 8.280 nan 0.000 0.498 88 R N -0.034 120.399 120.500 -0.112 0.000 2.200 88 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 88 R C 2.312 178.489 176.300 -0.205 0.000 1.127 88 R CA 1.202 57.157 56.100 -0.243 0.000 0.989 88 R CB -0.729 29.514 30.300 -0.095 0.000 0.869 88 R HN 0.580 nan 8.270 nan 0.000 0.459 89 G N 0.903 109.655 108.800 -0.081 0.000 2.404 89 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 89 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 89 G C 0.744 175.634 174.900 -0.017 0.000 1.189 89 G CA 0.181 45.283 45.100 0.003 0.000 0.789 89 G HN 0.129 nan 8.290 nan 0.000 0.533 90 L N -1.343 119.834 121.223 -0.076 0.000 2.444 90 L HA 0.197 4.537 4.340 -0.000 0.000 0.251 90 L C 1.843 178.617 176.870 -0.160 0.000 1.247 90 L CA -0.395 54.399 54.840 -0.076 0.000 0.825 90 L CB 0.219 42.252 42.059 -0.043 0.000 1.129 90 L HN 0.270 nan 8.230 nan 0.000 0.527 91 R N -0.937 119.492 120.500 -0.118 0.000 1.373 91 R HA -0.311 4.029 4.340 -0.000 0.000 0.053 91 R C 1.655 177.947 176.300 -0.013 0.000 0.951 91 R CA 2.373 58.398 56.100 -0.125 0.000 1.972 91 R CB -1.622 28.498 30.300 -0.300 0.000 0.285 91 R HN 0.804 nan 8.270 nan 0.000 0.723 92 H N 0.132 119.130 119.070 -0.119 0.000 2.363 92 H HA 0.020 4.576 4.556 -0.000 0.000 0.301 92 H C 2.297 177.590 175.328 -0.058 0.000 1.074 92 H CA 1.411 57.412 56.048 -0.078 0.000 1.354 92 H CB 0.156 29.873 29.762 -0.076 0.000 1.397 92 H HN 0.094 nan 8.280 nan 0.000 0.516 93 R N 0.880 121.424 120.500 0.074 0.000 2.091 93 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 93 R C 0.355 176.660 176.300 0.008 0.000 1.136 93 R CA 1.313 57.425 56.100 0.021 0.000 0.959 93 R CB 0.182 30.488 30.300 0.012 0.000 0.856 93 R HN -0.003 nan 8.270 nan 0.000 0.437 94 R N -0.694 119.811 120.500 0.008 0.000 2.835 94 R HA 0.323 4.663 4.340 -0.000 0.000 0.290 94 R C -1.111 175.193 176.300 0.006 0.000 1.410 94 R CA -0.057 56.045 56.100 0.004 0.000 1.590 94 R CB 0.686 30.988 30.300 0.004 0.000 1.288 94 R HN 0.363 nan 8.270 nan 0.000 0.637 95 G N 1.763 110.572 108.800 0.015 0.000 2.528 95 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.231 95 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.231 95 G C -0.421 174.486 174.900 0.012 0.000 0.143 95 G CA 0.552 45.664 45.100 0.021 0.000 1.122 95 G HN 0.426 nan 8.290 nan 0.000 0.525 96 L N 4.028 125.257 121.223 0.010 0.000 2.948 96 L HA 0.365 4.705 4.340 -0.000 0.000 0.248 96 L C -2.548 174.294 176.870 -0.047 0.000 0.977 96 L CA -1.635 53.197 54.840 -0.014 0.000 1.002 96 L CB 3.020 45.067 42.059 -0.020 0.000 1.519 96 L HN 0.363 nan 8.230 nan 0.000 0.422 97 P HA 0.258 nan 4.420 nan 0.000 0.296 97 P C -0.954 176.302 177.300 -0.075 0.000 1.306 97 P CA -0.419 62.639 63.100 -0.070 0.000 0.818 97 P CB 1.919 33.598 31.700 -0.034 0.000 0.969 98 V N 5.734 125.466 119.914 -0.304 0.000 2.184 98 V HA 0.304 4.424 4.120 -0.000 0.000 0.262 98 V C 1.105 177.072 176.094 -0.211 0.000 1.209 98 V CA -0.012 62.093 62.300 -0.325 0.000 1.070 98 V CB -0.693 30.797 31.823 -0.556 0.000 1.244 98 V HN 0.518 nan 8.190 nan 0.000 0.477 99 R N 2.348 122.783 120.500 -0.109 0.000 2.734 99 R HA 0.386 4.726 4.340 -0.000 0.000 0.395 99 R C 0.845 177.140 176.300 -0.007 0.000 1.096 99 R CA -0.196 55.874 56.100 -0.051 0.000 1.071 99 R CB 1.474 31.749 30.300 -0.042 0.000 1.348 99 R HN 0.734 nan 8.270 nan 0.000 0.600 100 G N 2.068 110.877 108.800 0.016 0.000 2.511 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.175 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.175 100 G C -0.432 174.484 174.900 0.027 0.000 0.233 100 G CA 0.265 45.397 45.100 0.052 0.000 1.033 100 G HN 0.416 nan 8.290 nan 0.000 0.464 101 Q N 0.609 120.423 119.800 0.024 0.000 2.814 101 Q HA 0.480 4.820 4.340 -0.000 0.000 0.322 101 Q C -0.079 175.931 176.000 0.016 0.000 0.861 101 Q CA -1.277 54.535 55.803 0.015 0.000 0.773 101 Q CB 0.929 29.671 28.738 0.006 0.000 1.423 101 Q HN 0.378 nan 8.270 nan 0.000 0.495 102 R N 2.214 122.721 120.500 0.011 0.000 2.435 102 R HA 0.022 4.362 4.340 -0.000 0.000 0.325 102 R C 0.691 176.998 176.300 0.011 0.000 1.149 102 R CA 0.581 56.688 56.100 0.011 0.000 0.995 102 R CB -0.457 29.848 30.300 0.007 0.000 1.008 102 R HN 0.864 nan 8.270 nan 0.000 0.470 103 T N -0.765 113.798 114.554 0.014 0.000 3.081 103 T HA -0.018 4.332 4.350 -0.000 0.000 0.255 103 T C 1.605 176.312 174.700 0.011 0.000 1.113 103 T CA 0.080 62.188 62.100 0.013 0.000 1.082 103 T CB 0.308 69.186 68.868 0.018 0.000 0.939 103 T HN 0.456 nan 8.240 nan 0.000 0.506 104 R N 2.169 122.675 120.500 0.011 0.000 2.213 104 R HA -0.012 4.328 4.340 -0.000 0.000 0.198 104 R C 1.133 177.437 176.300 0.007 0.000 1.047 104 R CA 1.785 57.890 56.100 0.009 0.000 0.951 104 R CB -1.033 29.271 30.300 0.008 0.000 0.730 104 R HN 0.499 nan 8.270 nan 0.000 0.493 105 T N -0.397 114.161 114.554 0.006 0.000 2.788 105 T HA 0.232 4.582 4.350 -0.000 0.000 0.287 105 T C 0.107 174.809 174.700 0.004 0.000 1.007 105 T CA -0.305 61.798 62.100 0.004 0.000 1.005 105 T CB 0.450 69.320 68.868 0.004 0.000 1.012 105 T HN 0.718 nan 8.240 nan 0.000 0.530 106 N N 0.483 119.186 118.700 0.004 0.000 3.733 106 N HA -0.133 4.607 4.740 -0.000 0.000 0.228 106 N C 0.595 176.107 175.510 0.004 0.000 0.875 106 N CA 2.051 55.103 53.050 0.003 0.000 0.959 106 N CB -1.576 36.913 38.487 0.003 0.000 0.790 106 N HN 2.120 nan 8.380 nan 0.000 0.647 107 A N -2.644 120.178 122.820 0.003 0.000 3.115 107 A HA -0.225 4.095 4.320 -0.000 0.000 0.255 107 A C 1.253 178.839 177.584 0.004 0.000 1.380 107 A CA 1.631 53.671 52.037 0.004 0.000 0.806 107 A CB -1.618 17.385 19.000 0.004 0.000 1.044 107 A HN 0.567 nan 8.150 nan 0.000 0.589 108 R N -0.339 120.163 120.500 0.003 0.000 2.093 108 R HA 0.048 4.388 4.340 -0.000 0.000 0.224 108 R C 2.155 178.457 176.300 0.004 0.000 1.101 108 R CA 1.978 58.080 56.100 0.003 0.000 0.979 108 R CB -0.845 29.456 30.300 0.002 0.000 0.877 108 R HN 0.638 nan 8.270 nan 0.000 0.441 109 T N 0.429 114.985 114.554 0.004 0.000 2.918 109 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 109 T C 1.192 175.897 174.700 0.008 0.000 1.104 109 T CA 1.244 63.348 62.100 0.005 0.000 1.114 109 T CB -0.111 68.760 68.868 0.006 0.000 0.855 109 T HN 0.225 nan 8.240 nan 0.000 0.518 110 R N 0.141 120.646 120.500 0.008 0.000 2.543 110 R HA 0.224 4.564 4.340 -0.000 0.000 0.323 110 R C -0.328 175.976 176.300 0.008 0.000 1.002 110 R CA -0.006 56.101 56.100 0.011 0.000 1.106 110 R CB 0.687 30.996 30.300 0.015 0.000 1.280 110 R HN 0.224 nan 8.270 nan 0.000 0.549 111 K N 0.416 120.819 120.400 0.005 0.000 2.502 111 K HA 0.358 4.678 4.320 -0.000 0.000 0.254 111 K C -0.506 176.096 176.600 0.002 0.000 0.947 111 K CA -0.500 55.789 56.287 0.004 0.000 0.834 111 K CB 2.329 34.831 32.500 0.004 0.000 1.112 111 K HN -0.004 nan 8.250 nan 0.000 0.427 112 G N 4.971 113.771 108.800 0.001 0.000 2.588 112 G HA2 0.566 4.526 3.960 -0.000 0.000 0.312 112 G HA3 0.566 4.526 3.960 -0.000 0.000 0.312 112 G C -2.367 172.533 174.900 -0.001 0.000 1.257 112 G CA -1.289 43.810 45.100 -0.001 0.000 0.994 112 G HN 0.530 nan 8.290 nan 0.000 0.498 113 P HA -0.166 nan 4.420 nan 0.000 0.299 113 P C -1.310 175.990 177.300 0.000 0.000 1.970 113 P CA -0.085 63.015 63.100 -0.000 0.000 1.766 113 P CB 0.142 31.842 31.700 -0.001 0.000 0.236 114 R N 0.583 121.083 120.500 0.000 0.000 2.393 114 R HA 0.360 4.700 4.340 -0.000 0.000 0.315 114 R C 0.688 176.989 176.300 0.001 0.000 0.952 114 R CA -0.970 55.130 56.100 0.001 0.000 0.842 114 R CB 1.039 31.339 30.300 0.001 0.000 1.163 114 R HN 0.245 nan 8.270 nan 0.000 0.450 115 K N 1.090 121.491 120.400 0.001 0.000 2.555 115 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 115 K C 0.686 177.287 176.600 0.001 0.000 1.032 115 K CA 0.570 56.858 56.287 0.001 0.000 1.004 115 K CB -0.149 32.351 32.500 0.001 0.000 0.804 115 K HN 0.811 nan 8.250 nan 0.000 0.496 116 T N -0.864 113.691 114.554 0.001 0.000 13.621 116 T HA -0.346 4.004 4.350 -0.000 0.000 0.419 116 T C 0.254 174.955 174.700 0.001 0.000 1.441 116 T CA 1.649 63.750 62.100 0.001 0.000 2.349 116 T CB -1.354 67.515 68.868 0.001 0.000 2.788 116 T HN 0.111 nan 8.240 nan 0.000 0.506 117 V N -0.185 119.730 119.914 0.001 0.000 3.615 117 V HA 0.218 4.338 4.120 -0.000 0.000 0.516 117 V C -0.168 175.927 176.094 0.001 0.000 0.682 117 V CA 0.672 62.973 62.300 0.001 0.000 2.071 117 V CB -1.077 30.747 31.823 0.002 0.000 2.489 117 V HN 2.226 nan 8.190 nan 0.000 0.512 118 A N 1.177 123.998 122.820 0.001 0.000 2.593 118 A HA 1.033 5.353 4.320 -0.000 0.000 0.290 118 A C 0.094 177.679 177.584 0.001 0.000 1.126 118 A CA 0.049 52.087 52.037 0.001 0.000 0.695 118 A CB 1.708 20.708 19.000 0.001 0.000 1.290 118 A HN 2.419 nan 8.150 nan 0.000 0.414 119 G N -0.307 108.494 108.800 0.001 0.000 2.532 119 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 119 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 119 G C -0.706 174.194 174.900 0.001 0.000 1.349 119 G CA -0.618 44.483 45.100 0.001 0.000 1.038 119 G HN 0.497 nan 8.290 nan 0.000 0.518 120 K N 1.098 121.499 120.400 0.001 0.000 2.267 120 K HA 0.220 4.540 4.320 -0.000 0.000 0.282 120 K C 0.201 176.801 176.600 0.001 0.000 1.078 120 K CA -0.021 56.266 56.287 0.001 0.000 0.903 120 K CB 1.413 33.914 32.500 0.001 0.000 1.111 120 K HN 0.377 nan 8.250 nan 0.000 0.475 121 K N 2.022 122.423 120.400 0.001 0.000 2.318 121 K HA 0.279 4.599 4.320 -0.000 0.000 0.243 121 K C 0.361 176.961 176.600 0.001 0.000 1.047 121 K CA -0.380 55.907 56.287 0.001 0.000 0.937 121 K CB 0.735 33.235 32.500 0.001 0.000 1.225 121 K HN 0.303 nan 8.250 nan 0.000 0.506 122 K N -0.507 119.893 120.400 0.001 0.000 2.208 122 K HA 0.596 4.916 4.320 -0.000 0.000 0.241 122 K C -1.274 175.327 176.600 0.000 0.000 1.087 122 K CA -1.170 55.118 56.287 0.000 0.000 0.883 122 K CB 1.634 34.134 32.500 0.000 0.000 1.360 122 K HN 0.529 nan 8.250 nan 0.000 0.496 123 A N 2.330 125.151 122.820 0.000 0.000 2.273 123 A HA 0.326 4.646 4.320 -0.000 0.000 0.320 123 A C -1.797 175.787 177.584 0.000 0.000 1.358 123 A CA -1.124 50.913 52.037 0.000 0.000 0.910 123 A CB -0.084 18.916 19.000 0.000 0.000 1.159 123 A HN 0.575 nan 8.150 nan 0.000 0.526 124 P HA 0.063 nan 4.420 nan 0.000 0.255 124 P C 0.191 177.491 177.300 0.000 0.000 1.301 124 P CA -0.211 62.889 63.100 0.000 0.000 0.817 124 P CB 0.175 31.875 31.700 0.000 0.000 1.259 125 R N 1.091 121.591 120.500 0.000 0.000 2.980 125 R HA 0.467 4.807 4.340 -0.000 0.000 0.285 125 R C 0.927 177.227 176.300 0.000 0.000 1.072 125 R CA 0.625 56.725 56.100 0.000 0.000 1.203 125 R CB -0.425 29.875 30.300 0.000 0.000 1.163 125 R HN 0.201 nan 8.270 nan 0.000 0.545 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543