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 1xnr_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 0.000 177.596 177.584 0.021 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 R N 1.044 121.556 120.500 0.020 0.000 4.642 3 R HA -0.125 4.215 4.340 -0.000 0.000 0.146 3 R C 0.112 176.435 176.300 0.037 0.000 0.272 3 R CA 0.779 56.896 56.100 0.028 0.000 0.889 3 R CB -0.754 29.560 30.300 0.022 0.000 0.978 3 R HN 0.648 nan 8.270 nan 0.000 0.252 4 I N 2.659 123.260 120.570 0.051 0.000 5.336 4 I HA 0.103 4.273 4.170 -0.000 0.000 0.226 4 I C 1.194 177.351 176.117 0.066 0.000 0.934 4 I CA 0.389 61.727 61.300 0.063 0.000 1.596 4 I CB -0.574 37.478 38.000 0.086 0.000 1.414 4 I HN 0.688 nan 8.210 nan 0.000 0.450 5 A N 0.633 123.505 122.820 0.086 0.000 2.409 5 A HA 0.309 4.629 4.320 -0.000 0.000 0.246 5 A C 0.689 178.313 177.584 0.067 0.000 1.099 5 A CA 0.251 52.340 52.037 0.085 0.000 0.789 5 A CB -0.732 18.336 19.000 0.114 0.000 1.053 5 A HN 0.639 nan 8.150 nan 0.000 0.503 6 G N -0.584 108.252 108.800 0.059 0.000 2.215 6 G HA2 0.366 4.326 3.960 -0.000 0.000 0.266 6 G HA3 0.366 4.326 3.960 -0.000 0.000 0.266 6 G C 0.779 175.702 174.900 0.039 0.000 0.831 6 G CA 1.121 46.247 45.100 0.042 0.000 1.010 6 G HN 2.420 nan 8.290 nan 0.000 0.346 7 V N -1.474 118.459 119.914 0.031 0.000 3.078 7 V HA -0.235 3.885 4.120 -0.000 0.000 0.168 7 V C 0.482 176.599 176.094 0.038 0.000 0.466 7 V CA 1.824 64.140 62.300 0.028 0.000 1.138 7 V CB -2.165 29.668 31.823 0.017 0.000 1.308 7 V HN 0.733 nan 8.190 nan 0.000 1.101 8 E N 1.240 121.472 120.200 0.052 0.000 2.349 8 E HA 0.755 5.105 4.350 -0.000 0.000 0.262 8 E C 0.043 176.677 176.600 0.055 0.000 1.088 8 E CA -0.060 56.382 56.400 0.069 0.000 0.899 8 E CB 1.597 31.353 29.700 0.092 0.000 1.044 8 E HN 0.908 nan 8.360 nan 0.000 0.420 9 I N -1.015 119.589 120.570 0.055 0.000 2.604 9 I HA 0.156 4.326 4.170 -0.000 0.000 0.260 9 I C -2.637 173.473 176.117 -0.012 0.000 1.371 9 I CA -1.602 59.712 61.300 0.024 0.000 1.015 9 I CB 0.588 38.597 38.000 0.014 0.000 1.395 9 I HN 0.121 nan 8.210 nan 0.000 0.498 10 P HA 0.631 nan 4.420 nan 0.000 0.278 10 P C -0.672 176.556 177.300 -0.120 0.000 1.238 10 P CA -0.338 62.681 63.100 -0.136 0.000 0.794 10 P CB 2.071 33.722 31.700 -0.082 0.000 0.955 11 R N 1.718 122.115 120.500 -0.171 0.000 2.664 11 R HA 0.187 4.527 4.340 -0.000 0.000 0.266 11 R C 0.192 176.429 176.300 -0.105 0.000 1.046 11 R CA -0.301 55.736 56.100 -0.105 0.000 0.885 11 R CB 0.672 30.929 30.300 -0.071 0.000 1.254 11 R HN 0.522 nan 8.270 nan 0.000 0.465 12 N N 0.805 119.466 118.700 -0.066 0.000 2.853 12 N HA -0.292 4.448 4.740 -0.000 0.000 0.239 12 N C -0.201 175.277 175.510 -0.054 0.000 0.967 12 N CA 2.419 55.438 53.050 -0.051 0.000 0.973 12 N CB -0.413 38.047 38.487 -0.045 0.000 1.104 12 N HN 0.623 nan 8.380 nan 0.000 0.602 13 K N 0.489 120.842 120.400 -0.080 0.000 2.035 13 K HA 0.264 4.584 4.320 -0.000 0.000 0.213 13 K C 0.328 176.908 176.600 -0.032 0.000 1.027 13 K CA 1.471 57.718 56.287 -0.066 0.000 0.950 13 K CB 0.176 32.605 32.500 -0.118 0.000 0.790 13 K HN 0.350 nan 8.250 nan 0.000 0.448 14 R N -0.690 119.793 120.500 -0.027 0.000 3.283 14 R HA 0.030 4.370 4.340 -0.000 0.000 0.306 14 R C 0.140 176.446 176.300 0.009 0.000 0.914 14 R CA 0.078 56.176 56.100 -0.003 0.000 0.987 14 R CB -0.436 29.869 30.300 0.008 0.000 1.407 14 R HN 0.090 nan 8.270 nan 0.000 0.382 15 V N 2.626 122.545 119.914 0.009 0.000 2.408 15 V HA -0.534 3.586 4.120 -0.000 0.000 0.234 15 V C 2.204 178.328 176.094 0.050 0.000 1.047 15 V CA 2.756 65.072 62.300 0.026 0.000 1.096 15 V CB -0.861 30.979 31.823 0.027 0.000 0.917 15 V HN 0.942 nan 8.190 nan 0.000 0.479 16 D N 0.627 121.057 120.400 0.051 0.000 2.095 16 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 16 D C 2.011 178.360 176.300 0.083 0.000 0.990 16 D CA 2.073 56.113 54.000 0.065 0.000 0.836 16 D CB -1.044 39.787 40.800 0.051 0.000 0.979 16 D HN 0.403 nan 8.370 nan 0.000 0.447 17 V N 1.863 121.825 119.914 0.080 0.000 2.370 17 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 17 V C 2.920 179.134 176.094 0.200 0.000 1.068 17 V CA 2.243 64.617 62.300 0.122 0.000 1.061 17 V CB -1.100 30.786 31.823 0.104 0.000 0.656 17 V HN 0.448 nan 8.190 nan 0.000 0.455 18 A N -0.446 122.435 122.820 0.101 0.000 1.898 18 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 18 A C 2.182 179.855 177.584 0.149 0.000 1.181 18 A CA 1.581 53.633 52.037 0.024 0.000 0.620 18 A CB -0.492 18.473 19.000 -0.059 0.000 0.819 18 A HN 0.512 nan 8.150 nan 0.000 0.442 19 L N -0.507 120.800 121.223 0.140 0.000 2.265 19 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 19 L C 2.568 179.546 176.870 0.181 0.000 1.117 19 L CA 1.452 56.384 54.840 0.154 0.000 0.782 19 L CB -0.889 41.255 42.059 0.141 0.000 0.914 19 L HN 0.336 nan 8.230 nan 0.000 0.441 20 T N -1.028 113.646 114.554 0.201 0.000 2.778 20 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 20 T C 1.480 176.239 174.700 0.098 0.000 1.050 20 T CA 1.330 63.501 62.100 0.119 0.000 1.137 20 T CB -0.329 68.590 68.868 0.085 0.000 0.860 20 T HN 0.270 nan 8.240 nan 0.000 0.468 21 Y N 0.472 120.791 120.300 0.031 0.000 2.651 21 Y HA 0.128 4.678 4.550 -0.000 0.000 0.296 21 Y C 0.826 176.764 175.900 0.063 0.000 1.150 21 Y CA -0.742 57.384 58.100 0.043 0.000 1.348 21 Y CB -0.859 37.623 38.460 0.037 0.000 0.983 21 Y HN 0.192 nan 8.280 nan 0.000 0.555 22 I N -1.458 119.223 120.570 0.186 0.000 2.662 22 I HA -0.091 4.079 4.170 -0.000 0.000 0.291 22 I C 1.406 177.611 176.117 0.146 0.000 1.046 22 I CA -0.422 60.973 61.300 0.159 0.000 1.361 22 I CB 0.230 38.315 38.000 0.142 0.000 1.429 22 I HN -0.014 nan 8.210 nan 0.000 0.558 23 Y N 3.839 124.148 120.300 0.015 0.000 2.097 23 Y HA -0.140 4.410 4.550 -0.000 0.000 0.282 23 Y C 2.067 177.943 175.900 -0.041 0.000 1.152 23 Y CA 1.872 59.963 58.100 -0.014 0.000 1.136 23 Y CB -0.575 37.881 38.460 -0.005 0.000 0.975 23 Y HN 0.618 nan 8.280 nan 0.000 0.498 24 G N -0.561 108.151 108.800 -0.147 0.000 2.985 24 G HA2 0.123 4.083 3.960 -0.000 0.000 0.209 24 G HA3 0.123 4.083 3.960 -0.000 0.000 0.209 24 G C 0.414 175.133 174.900 -0.301 0.000 1.165 24 G CA -0.189 44.730 45.100 -0.301 0.000 0.776 24 G HN 0.257 nan 8.290 nan 0.000 0.541 25 I N 0.590 121.046 120.570 -0.190 0.000 2.488 25 I HA 0.604 4.774 4.170 -0.000 0.000 0.299 25 I C 0.728 176.749 176.117 -0.159 0.000 0.984 25 I CA -0.474 60.705 61.300 -0.202 0.000 1.250 25 I CB 1.942 39.910 38.000 -0.054 0.000 1.389 25 I HN 0.065 nan 8.210 nan 0.000 0.488 26 G N 2.985 111.684 108.800 -0.168 0.000 2.727 26 G HA2 0.254 4.214 3.960 -0.000 0.000 0.289 26 G HA3 0.254 4.214 3.960 -0.000 0.000 0.289 26 G C 0.111 174.965 174.900 -0.077 0.000 1.418 26 G CA -0.440 44.590 45.100 -0.117 0.000 0.818 26 G HN 0.398 nan 8.290 nan 0.000 0.486 27 K N -0.366 120.005 120.400 -0.049 0.000 2.189 27 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 27 K C 2.534 179.120 176.600 -0.023 0.000 1.046 27 K CA 1.829 58.103 56.287 -0.021 0.000 0.928 27 K CB -0.569 31.921 32.500 -0.018 0.000 0.720 27 K HN 0.512 nan 8.250 nan 0.000 0.458 28 A N 1.145 123.934 122.820 -0.052 0.000 1.819 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 28 A C 2.130 179.693 177.584 -0.035 0.000 1.226 28 A CA 1.447 53.456 52.037 -0.046 0.000 0.608 28 A CB -0.661 18.293 19.000 -0.077 0.000 0.877 28 A HN 0.279 nan 8.150 nan 0.000 0.452 29 R N -0.358 120.058 120.500 -0.139 0.000 2.185 29 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 29 R C 2.293 178.652 176.300 0.098 0.000 1.159 29 R CA 1.091 57.086 56.100 -0.176 0.000 0.988 29 R CB -0.567 29.218 30.300 -0.859 0.000 0.871 29 R HN 0.579 nan 8.270 nan 0.000 0.458 30 A N 1.436 124.287 122.820 0.051 0.000 1.824 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 30 A C 1.988 179.649 177.584 0.129 0.000 1.209 30 A CA 1.525 53.633 52.037 0.119 0.000 0.614 30 A CB -0.572 18.470 19.000 0.070 0.000 0.852 30 A HN 0.211 nan 8.150 nan 0.000 0.447 31 K N -0.248 120.200 120.400 0.080 0.000 2.189 31 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 31 K C 2.005 178.656 176.600 0.085 0.000 1.046 31 K CA 2.085 58.411 56.287 0.065 0.000 0.928 31 K CB -0.135 32.392 32.500 0.044 0.000 0.720 31 K HN 0.718 nan 8.250 nan 0.000 0.458 32 E N -0.447 119.838 120.200 0.142 0.000 1.997 32 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 32 E C 1.849 178.545 176.600 0.160 0.000 0.990 32 E CA 1.008 57.521 56.400 0.188 0.000 0.845 32 E CB -0.284 29.617 29.700 0.335 0.000 0.795 32 E HN 0.325 nan 8.360 nan 0.000 0.479 33 A N 1.548 124.572 122.820 0.340 0.000 1.985 33 A HA -0.238 4.082 4.320 -0.000 0.000 0.223 33 A C 2.238 179.790 177.584 -0.052 0.000 1.189 33 A CA 1.572 53.698 52.037 0.150 0.000 0.658 33 A CB -0.842 18.478 19.000 0.533 0.000 0.820 33 A HN 0.433 nan 8.150 nan 0.000 0.464 34 L N -0.916 120.334 121.223 0.044 0.000 2.017 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 34 L C 2.580 179.420 176.870 -0.049 0.000 1.073 34 L CA 2.578 57.420 54.840 0.003 0.000 0.745 34 L CB -1.205 40.873 42.059 0.033 0.000 0.894 34 L HN 0.593 nan 8.230 nan 0.000 0.432 35 E N 0.404 120.580 120.200 -0.041 0.000 2.051 35 E HA -0.206 4.144 4.350 -0.000 0.000 0.189 35 E C 1.954 178.485 176.600 -0.116 0.000 0.979 35 E CA 1.126 57.493 56.400 -0.055 0.000 0.803 35 E CB -0.133 29.553 29.700 -0.022 0.000 0.761 35 E HN 0.138 nan 8.360 nan 0.000 0.451 36 K N -0.785 119.507 120.400 -0.180 0.000 2.665 36 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 36 K C 0.086 176.422 176.600 -0.440 0.000 1.021 36 K CA 1.050 57.161 56.287 -0.293 0.000 1.066 36 K CB -0.022 32.268 32.500 -0.350 0.000 0.849 36 K HN 0.063 nan 8.250 nan 0.000 0.500 37 T N -2.007 112.360 114.554 -0.311 0.000 3.080 37 T HA 0.142 4.492 4.350 -0.000 0.000 0.280 37 T C 0.743 175.366 174.700 -0.128 0.000 0.926 37 T CA 0.292 62.240 62.100 -0.253 0.000 0.883 37 T CB 1.041 69.754 68.868 -0.259 0.000 1.194 37 T HN 0.364 nan 8.240 nan 0.000 0.541 38 G N 2.320 111.058 108.800 -0.103 0.000 2.284 38 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.261 38 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.261 38 G C 0.230 175.105 174.900 -0.041 0.000 0.997 38 G CA 0.186 45.250 45.100 -0.061 0.000 0.621 38 G HN 0.593 nan 8.290 nan 0.000 0.534 39 I N 1.753 122.299 120.570 -0.041 0.000 2.618 39 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 39 I C 1.119 177.229 176.117 -0.012 0.000 1.146 39 I CA -0.129 61.158 61.300 -0.021 0.000 1.425 39 I CB 0.477 38.469 38.000 -0.013 0.000 1.383 39 I HN 0.381 nan 8.210 nan 0.000 0.562 40 N N 7.460 126.156 118.700 -0.007 0.000 2.454 40 N HA 0.034 4.774 4.740 -0.000 0.000 0.254 40 N C -1.906 173.606 175.510 0.004 0.000 1.228 40 N CA -1.107 51.942 53.050 -0.002 0.000 0.900 40 N CB 1.253 39.739 38.487 -0.002 0.000 1.089 40 N HN 0.299 nan 8.380 nan 0.000 0.449 41 P HA 0.087 nan 4.420 nan 0.000 0.220 41 P C 0.462 177.771 177.300 0.015 0.000 1.154 41 P CA 0.528 63.638 63.100 0.016 0.000 0.837 41 P CB 0.137 31.850 31.700 0.021 0.000 0.815 42 A N -0.031 122.796 122.820 0.011 0.000 2.259 42 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 42 A C 0.990 178.578 177.584 0.007 0.000 1.178 42 A CA 1.007 53.050 52.037 0.010 0.000 0.734 42 A CB -1.773 17.232 19.000 0.008 0.000 0.774 42 A HN 0.320 nan 8.150 nan 0.000 0.481 43 T N -1.956 112.602 114.554 0.006 0.000 2.856 43 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 43 T C 0.076 174.776 174.700 0.001 0.000 0.980 43 T CA -0.815 61.286 62.100 0.002 0.000 1.091 43 T CB 0.982 69.851 68.868 0.001 0.000 0.936 43 T HN 0.220 nan 8.240 nan 0.000 0.503 44 R N 2.135 122.633 120.500 -0.003 0.000 2.640 44 R HA 0.211 4.551 4.340 -0.000 0.000 0.270 44 R C 1.418 177.712 176.300 -0.009 0.000 1.024 44 R CA -0.137 55.958 56.100 -0.008 0.000 1.085 44 R CB -0.046 30.248 30.300 -0.010 0.000 0.963 44 R HN 0.630 nan 8.270 nan 0.000 0.426 45 V N 4.135 124.039 119.914 -0.016 0.000 2.594 45 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 45 V C 1.841 177.927 176.094 -0.014 0.000 1.069 45 V CA 2.162 64.454 62.300 -0.015 0.000 1.082 45 V CB -0.727 31.080 31.823 -0.027 0.000 0.680 45 V HN 0.804 nan 8.190 nan 0.000 0.469 46 K N 0.048 120.438 120.400 -0.017 0.000 2.515 46 K HA -0.123 4.197 4.320 -0.000 0.000 0.196 46 K C 0.689 177.284 176.600 -0.008 0.000 1.038 46 K CA 1.577 57.856 56.287 -0.014 0.000 0.967 46 K CB -0.114 32.377 32.500 -0.015 0.000 0.780 46 K HN 0.396 nan 8.250 nan 0.000 0.483 47 D N 0.761 121.157 120.400 -0.007 0.000 2.469 47 D HA 0.128 4.768 4.640 -0.000 0.000 0.215 47 D C -0.037 176.261 176.300 -0.003 0.000 1.154 47 D CA -0.162 53.835 54.000 -0.004 0.000 0.832 47 D CB 0.437 41.235 40.800 -0.004 0.000 1.008 47 D HN 0.158 nan 8.370 nan 0.000 0.506 48 L N 1.648 122.869 121.223 -0.002 0.000 2.455 48 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 48 L C 0.436 177.306 176.870 0.001 0.000 1.174 48 L CA 0.459 55.299 54.840 0.001 0.000 0.869 48 L CB 0.782 42.843 42.059 0.004 0.000 1.130 48 L HN -0.184 nan 8.230 nan 0.000 0.474 49 T N 2.777 117.332 114.554 0.001 0.000 2.834 49 T HA -0.030 4.320 4.350 -0.000 0.000 0.298 49 T C 1.074 175.775 174.700 0.002 0.000 0.966 49 T CA -0.258 61.842 62.100 0.000 0.000 1.141 49 T CB 1.071 69.938 68.868 -0.001 0.000 0.905 49 T HN 0.570 nan 8.240 nan 0.000 0.535 50 E N 3.346 123.547 120.200 0.002 0.000 2.273 50 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 50 E C 1.953 178.556 176.600 0.004 0.000 1.002 50 E CA 1.588 57.990 56.400 0.004 0.000 0.828 50 E CB -0.357 29.345 29.700 0.003 0.000 0.747 50 E HN 0.746 nan 8.360 nan 0.000 0.491 51 A N 0.773 123.594 122.820 0.002 0.000 1.828 51 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 51 A C 2.091 179.677 177.584 0.002 0.000 1.203 51 A CA 1.845 53.882 52.037 0.001 0.000 0.614 51 A CB -0.779 18.220 19.000 -0.002 0.000 0.844 51 A HN 0.400 nan 8.150 nan 0.000 0.445 52 E N -0.216 119.984 120.200 0.001 0.000 2.085 52 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 52 E C 1.708 178.315 176.600 0.011 0.000 0.994 52 E CA 1.262 57.662 56.400 0.001 0.000 0.801 52 E CB -0.419 29.280 29.700 -0.002 0.000 0.743 52 E HN 0.326 nan 8.360 nan 0.000 0.453 53 V N 1.178 121.099 119.914 0.013 0.000 2.944 53 V HA -0.218 3.902 4.120 -0.000 0.000 0.265 53 V C 1.866 177.974 176.094 0.024 0.000 1.125 53 V CA 1.104 63.416 62.300 0.020 0.000 1.145 53 V CB -0.546 31.287 31.823 0.016 0.000 0.725 53 V HN 0.139 nan 8.190 nan 0.000 0.510 54 V N -0.724 119.201 119.914 0.019 0.000 2.484 54 V HA -0.041 4.079 4.120 -0.000 0.000 0.236 54 V C 2.387 178.497 176.094 0.027 0.000 1.062 54 V CA 1.420 63.732 62.300 0.020 0.000 1.081 54 V CB -0.643 31.187 31.823 0.013 0.000 0.751 54 V HN 0.366 nan 8.190 nan 0.000 0.484 55 R N 0.162 120.673 120.500 0.019 0.000 2.133 55 R HA -0.238 4.102 4.340 -0.000 0.000 0.245 55 R C 2.386 178.713 176.300 0.045 0.000 1.137 55 R CA 2.336 58.448 56.100 0.020 0.000 0.947 55 R CB -0.505 29.792 30.300 -0.004 0.000 0.865 55 R HN 0.488 nan 8.270 nan 0.000 0.437 56 L N 0.507 121.754 121.223 0.039 0.000 1.994 56 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 56 L C 2.824 179.763 176.870 0.115 0.000 1.071 56 L CA 1.691 56.575 54.840 0.072 0.000 0.745 56 L CB -0.437 41.656 42.059 0.057 0.000 0.892 56 L HN 0.313 nan 8.230 nan 0.000 0.431 57 R N -0.153 120.393 120.500 0.077 0.000 2.127 57 R HA -0.239 4.101 4.340 -0.000 0.000 0.228 57 R C 2.144 178.478 176.300 0.057 0.000 1.125 57 R CA 2.163 58.304 56.100 0.068 0.000 0.904 57 R CB -0.358 29.969 30.300 0.045 0.000 0.831 57 R HN 0.350 nan 8.270 nan 0.000 0.431 58 E N -0.173 120.052 120.200 0.042 0.000 2.172 58 E HA -0.307 4.043 4.350 -0.000 0.000 0.213 58 E C 1.714 178.314 176.600 0.000 0.000 1.051 58 E CA 1.901 58.313 56.400 0.020 0.000 0.860 58 E CB -0.812 28.902 29.700 0.024 0.000 0.755 58 E HN 0.474 nan 8.360 nan 0.000 0.462 59 Y N 1.624 121.869 120.300 -0.092 0.000 2.009 59 Y HA -0.297 4.253 4.550 -0.000 0.000 0.260 59 Y C 2.564 178.312 175.900 -0.253 0.000 1.118 59 Y CA 1.916 59.913 58.100 -0.171 0.000 1.087 59 Y CB -0.839 37.521 38.460 -0.167 0.000 0.970 59 Y HN -0.165 nan 8.280 nan 0.000 0.481 60 V N 1.147 120.928 119.914 -0.222 0.000 2.250 60 V HA -0.422 3.698 4.120 -0.000 0.000 0.253 60 V C 2.291 178.285 176.094 -0.167 0.000 1.065 60 V CA 2.547 64.690 62.300 -0.262 0.000 1.039 60 V CB -0.821 31.122 31.823 0.199 0.000 0.647 60 V HN 0.546 nan 8.190 nan 0.000 0.446 61 E N -0.362 119.801 120.200 -0.063 0.000 2.153 61 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 61 E C 1.478 178.026 176.600 -0.087 0.000 0.988 61 E CA 1.496 57.882 56.400 -0.023 0.000 0.811 61 E CB -0.221 29.480 29.700 0.001 0.000 0.746 61 E HN 0.740 nan 8.360 nan 0.000 0.466 62 N N -0.889 117.694 118.700 -0.195 0.000 2.187 62 N HA 0.066 4.806 4.740 -0.000 0.000 0.212 62 N C 0.542 175.838 175.510 -0.357 0.000 1.152 62 N CA -0.008 52.920 53.050 -0.204 0.000 0.872 62 N CB 0.890 39.288 38.487 -0.149 0.000 1.025 62 N HN -0.077 nan 8.380 nan 0.000 0.514 63 T N -0.546 113.626 114.554 -0.637 0.000 3.015 63 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 63 T C -0.159 174.078 174.700 -0.772 0.000 1.057 63 T CA 0.424 61.922 62.100 -1.004 0.000 1.066 63 T CB 0.465 68.063 68.868 -2.117 0.000 0.959 63 T HN 0.210 nan 8.240 nan 0.000 0.488 64 W N 0.879 122.076 121.300 -0.172 0.000 3.038 64 W HA 0.558 5.218 4.660 0.000 0.000 0.347 64 W C -0.642 175.839 176.519 -0.062 0.000 1.219 64 W CA -1.341 55.945 57.345 -0.098 0.000 1.142 64 W CB 1.214 30.626 29.460 -0.081 0.000 1.484 64 W HN -0.268 nan 8.180 nan 0.000 0.586 65 K N 1.980 122.513 120.400 0.222 0.000 2.404 65 K HA 0.497 4.817 4.320 -0.000 0.000 0.257 65 K C -0.867 175.801 176.600 0.113 0.000 1.026 65 K CA -0.166 56.196 56.287 0.123 0.000 0.951 65 K CB 0.229 32.778 32.500 0.081 0.000 1.203 65 K HN 0.266 nan 8.250 nan 0.000 0.446 66 L N 1.380 122.682 121.223 0.131 0.000 2.558 66 L HA 0.462 4.802 4.340 -0.000 0.000 0.260 66 L C 0.856 177.844 176.870 0.198 0.000 1.130 66 L CA -0.714 54.208 54.840 0.138 0.000 1.049 66 L CB -0.032 42.115 42.059 0.148 0.000 1.758 66 L HN 0.594 nan 8.230 nan 0.000 0.555 67 E N 0.323 120.697 120.200 0.291 0.000 3.800 67 E HA -0.338 4.012 4.350 -0.000 0.000 0.277 67 E C 1.337 178.020 176.600 0.138 0.000 1.557 67 E CA 1.341 57.887 56.400 0.244 0.000 2.373 67 E CB -1.081 28.692 29.700 0.122 0.000 2.047 67 E HN 0.902 nan 8.360 nan 0.000 0.423 68 G N 0.550 109.358 108.800 0.013 0.000 2.783 68 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.225 68 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.225 68 G C 1.281 176.197 174.900 0.028 0.000 1.191 68 G CA 1.863 46.954 45.100 -0.016 0.000 0.774 68 G HN 0.554 nan 8.290 nan 0.000 0.632 69 E N 0.080 120.308 120.200 0.046 0.000 2.448 69 E HA -0.042 4.308 4.350 -0.000 0.000 0.203 69 E C 2.182 178.823 176.600 0.068 0.000 1.046 69 E CA 0.587 57.015 56.400 0.048 0.000 0.871 69 E CB -0.263 29.465 29.700 0.046 0.000 0.790 69 E HN 0.567 nan 8.360 nan 0.000 0.545 70 L N -0.724 120.568 121.223 0.114 0.000 2.185 70 L HA 0.042 4.382 4.340 -0.000 0.000 0.198 70 L C 2.134 179.095 176.870 0.152 0.000 1.079 70 L CA 0.610 55.539 54.840 0.148 0.000 0.780 70 L CB -0.135 42.068 42.059 0.240 0.000 0.955 70 L HN 0.024 nan 8.230 nan 0.000 0.462 71 R N 0.399 121.008 120.500 0.183 0.000 2.119 71 R HA -0.231 4.109 4.340 -0.000 0.000 0.246 71 R C 2.262 178.588 176.300 0.043 0.000 1.146 71 R CA 1.585 57.747 56.100 0.104 0.000 0.962 71 R CB -0.814 29.458 30.300 -0.045 0.000 0.863 71 R HN 0.506 nan 8.270 nan 0.000 0.442 72 A N 1.118 123.955 122.820 0.027 0.000 1.948 72 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 72 A C 2.082 179.674 177.584 0.013 0.000 1.177 72 A CA 1.812 53.856 52.037 0.011 0.000 0.636 72 A CB -0.484 18.522 19.000 0.011 0.000 0.815 72 A HN 0.514 nan 8.150 nan 0.000 0.449 73 E N -0.280 119.936 120.200 0.027 0.000 2.001 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 73 E C 1.953 178.559 176.600 0.009 0.000 0.994 73 E CA 1.551 57.962 56.400 0.019 0.000 0.815 73 E CB -0.253 29.463 29.700 0.027 0.000 0.770 73 E HN 0.259 nan 8.360 nan 0.000 0.453 74 V N 1.878 121.804 119.914 0.020 0.000 2.236 74 V HA -0.403 3.717 4.120 -0.000 0.000 0.255 74 V C 2.553 178.630 176.094 -0.029 0.000 1.068 74 V CA 2.458 64.760 62.300 0.004 0.000 1.044 74 V CB -1.305 30.539 31.823 0.035 0.000 0.653 74 V HN 0.547 nan 8.190 nan 0.000 0.448 75 A N -0.060 122.746 122.820 -0.022 0.000 1.873 75 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 75 A C 2.458 180.014 177.584 -0.047 0.000 1.193 75 A CA 2.868 54.878 52.037 -0.045 0.000 0.629 75 A CB -1.093 17.888 19.000 -0.031 0.000 0.826 75 A HN 0.741 nan 8.150 nan 0.000 0.447 76 A N -0.016 122.788 122.820 -0.027 0.000 1.917 76 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 76 A C 2.021 179.589 177.584 -0.027 0.000 1.182 76 A CA 1.904 53.928 52.037 -0.022 0.000 0.633 76 A CB -0.729 18.266 19.000 -0.010 0.000 0.819 76 A HN 0.608 nan 8.150 nan 0.000 0.448 77 N N 0.142 118.825 118.700 -0.029 0.000 2.004 77 N HA -0.145 4.595 4.740 -0.000 0.000 0.196 77 N C 1.798 177.277 175.510 -0.052 0.000 1.064 77 N CA 1.795 54.828 53.050 -0.029 0.000 0.855 77 N CB -0.604 37.868 38.487 -0.024 0.000 1.056 77 N HN 0.513 nan 8.380 nan 0.000 0.423 78 I N 1.622 122.125 120.570 -0.111 0.000 2.143 78 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 78 I C 2.543 178.588 176.117 -0.120 0.000 1.068 78 I CA 1.439 62.611 61.300 -0.213 0.000 1.326 78 I CB -0.302 37.423 38.000 -0.458 0.000 1.028 78 I HN 0.280 nan 8.210 nan 0.000 0.412 79 K N 0.962 121.308 120.400 -0.089 0.000 2.044 79 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 79 K C 2.278 178.865 176.600 -0.022 0.000 1.049 79 K CA 1.668 57.926 56.287 -0.048 0.000 0.927 79 K CB -0.098 32.380 32.500 -0.036 0.000 0.713 79 K HN 0.212 nan 8.250 nan 0.000 0.443 80 R N 0.438 120.927 120.500 -0.017 0.000 2.115 80 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 80 R C 2.412 178.720 176.300 0.013 0.000 1.133 80 R CA 2.178 58.278 56.100 -0.001 0.000 0.935 80 R CB -0.714 29.587 30.300 0.002 0.000 0.853 80 R HN 0.262 nan 8.270 nan 0.000 0.433 81 L N 0.118 121.354 121.223 0.021 0.000 2.089 81 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 81 L C 2.519 179.420 176.870 0.050 0.000 1.079 81 L CA 1.572 56.444 54.840 0.054 0.000 0.758 81 L CB -0.548 41.575 42.059 0.108 0.000 0.891 81 L HN 0.328 nan 8.230 nan 0.000 0.433 82 M N -1.037 118.584 119.600 0.034 0.000 2.388 82 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 82 M C 0.867 177.178 176.300 0.017 0.000 1.088 82 M CA 0.983 56.300 55.300 0.027 0.000 1.134 82 M CB -0.125 32.485 32.600 0.017 0.000 1.384 82 M HN 0.138 nan 8.290 nan 0.000 0.447 83 D N 1.419 121.826 120.400 0.013 0.000 2.324 83 D HA 0.117 4.757 4.640 -0.000 0.000 0.235 83 D C 0.578 176.886 176.300 0.014 0.000 1.095 83 D CA 0.664 54.670 54.000 0.010 0.000 0.871 83 D CB 0.068 40.871 40.800 0.005 0.000 0.906 83 D HN 0.506 nan 8.370 nan 0.000 0.522 84 I N -4.456 116.126 120.570 0.020 0.000 2.798 84 I HA 0.370 4.540 4.170 -0.000 0.000 0.323 84 I C 0.802 176.936 176.117 0.028 0.000 1.468 84 I CA -0.857 60.457 61.300 0.022 0.000 0.800 84 I CB 0.773 38.786 38.000 0.022 0.000 2.090 84 I HN -0.075 nan 8.210 nan 0.000 0.584 85 G N 2.040 110.856 108.800 0.028 0.000 2.651 85 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.315 85 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.315 85 G C 0.456 175.383 174.900 0.045 0.000 1.258 85 G CA 1.134 46.255 45.100 0.035 0.000 1.002 85 G HN 1.992 nan 8.290 nan 0.000 0.551 86 C N -2.633 116.705 119.300 0.062 0.000 1.895 86 C HA -0.116 4.344 4.460 -0.000 0.000 0.262 86 C C 1.393 176.448 174.990 0.108 0.000 0.685 86 C CA -0.023 59.046 59.018 0.084 0.000 3.057 86 C CB -1.947 25.834 27.740 0.067 0.000 1.754 86 C HN 2.133 nan 8.230 nan 0.000 0.321 87 Y N 4.210 124.513 120.300 0.004 0.000 2.096 87 Y HA -0.293 4.257 4.550 -0.000 0.000 0.278 87 Y C 2.276 178.167 175.900 -0.016 0.000 1.192 87 Y CA 3.029 61.125 58.100 -0.007 0.000 1.143 87 Y CB -0.338 38.115 38.460 -0.012 0.000 0.963 87 Y HN 0.876 nan 8.280 nan 0.000 0.505 88 R N -0.121 120.407 120.500 0.047 0.000 2.096 88 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 88 R C 2.603 178.860 176.300 -0.071 0.000 1.139 88 R CA 1.909 57.972 56.100 -0.061 0.000 0.952 88 R CB -1.163 29.169 30.300 0.054 0.000 0.854 88 R HN 0.530 nan 8.270 nan 0.000 0.436 89 G N 0.444 109.262 108.800 0.031 0.000 2.422 89 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 89 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 89 G C 1.276 176.176 174.900 -0.000 0.000 1.146 89 G CA 0.808 45.952 45.100 0.073 0.000 0.769 89 G HN 0.324 nan 8.290 nan 0.000 0.547 90 L N 0.672 121.846 121.223 -0.082 0.000 2.017 90 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 90 L C 2.825 179.576 176.870 -0.198 0.000 1.073 90 L CA 1.590 56.355 54.840 -0.124 0.000 0.745 90 L CB -0.330 41.643 42.059 -0.144 0.000 0.894 90 L HN 0.016 nan 8.230 nan 0.000 0.432 91 R N -0.868 119.416 120.500 -0.361 0.000 2.096 91 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 91 R C 2.276 178.429 176.300 -0.245 0.000 1.127 91 R CA 1.392 57.268 56.100 -0.373 0.000 0.968 91 R CB -1.458 28.534 30.300 -0.514 0.000 0.861 91 R HN 0.558 nan 8.270 nan 0.000 0.440 92 H N 0.309 119.312 119.070 -0.113 0.000 2.387 92 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 92 H C 2.064 177.356 175.328 -0.059 0.000 1.090 92 H CA 1.239 57.245 56.048 -0.069 0.000 1.332 92 H CB -0.014 29.718 29.762 -0.050 0.000 1.386 92 H HN 0.156 nan 8.280 nan 0.000 0.516 93 R N 0.720 121.250 120.500 0.049 0.000 2.189 93 R HA -0.050 4.290 4.340 -0.000 0.000 0.218 93 R C 1.562 177.855 176.300 -0.012 0.000 1.074 93 R CA 0.583 56.692 56.100 0.015 0.000 0.991 93 R CB 0.288 30.589 30.300 0.001 0.000 0.883 93 R HN 0.092 nan 8.270 nan 0.000 0.457 94 R N -1.239 119.237 120.500 -0.040 0.000 2.254 94 R HA 0.169 4.509 4.340 -0.000 0.000 0.193 94 R C 1.189 177.468 176.300 -0.035 0.000 0.929 94 R CA 0.875 56.949 56.100 -0.044 0.000 1.038 94 R CB 0.439 30.697 30.300 -0.070 0.000 1.009 94 R HN 0.417 nan 8.270 nan 0.000 0.512 95 G N 1.336 110.114 108.800 -0.036 0.000 2.157 95 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 95 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 95 G C 0.035 174.909 174.900 -0.043 0.000 0.979 95 G CA 0.039 45.125 45.100 -0.023 0.000 0.650 95 G HN 0.156 nan 8.290 nan 0.000 0.529 96 L N 1.932 123.110 121.223 -0.075 0.000 2.357 96 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 96 L C -1.217 175.591 176.870 -0.104 0.000 1.080 96 L CA -2.366 52.428 54.840 -0.075 0.000 0.803 96 L CB 0.754 42.766 42.059 -0.079 0.000 1.174 96 L HN -0.078 nan 8.230 nan 0.000 0.443 97 P HA -0.108 nan 4.420 nan 0.000 0.269 97 P C -0.169 177.059 177.300 -0.121 0.000 1.200 97 P CA 0.121 63.176 63.100 -0.075 0.000 0.779 97 P CB 0.639 32.318 31.700 -0.034 0.000 0.841 98 V N 1.108 120.943 119.914 -0.131 0.000 2.925 98 V HA 0.282 4.402 4.120 -0.000 0.000 0.361 98 V C 0.921 176.987 176.094 -0.047 0.000 1.361 98 V CA 0.074 62.280 62.300 -0.157 0.000 1.184 98 V CB -0.636 30.980 31.823 -0.346 0.000 1.245 98 V HN 0.526 nan 8.190 nan 0.000 0.575 99 R N 1.138 121.634 120.500 -0.007 0.000 2.648 99 R HA 0.435 4.775 4.340 -0.000 0.000 0.341 99 R C 0.747 177.062 176.300 0.025 0.000 1.154 99 R CA 0.025 56.134 56.100 0.014 0.000 1.228 99 R CB 1.425 31.727 30.300 0.003 0.000 1.311 99 R HN 0.495 nan 8.270 nan 0.000 0.659 100 G N 2.143 110.972 108.800 0.049 0.000 2.387 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.270 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.270 100 G C -0.444 174.471 174.900 0.025 0.000 0.957 100 G CA 0.128 45.252 45.100 0.040 0.000 1.352 100 G HN 0.399 nan 8.290 nan 0.000 0.457 101 Q N -1.001 118.816 119.800 0.030 0.000 2.501 101 Q HA 0.624 4.964 4.340 -0.000 0.000 0.288 101 Q C 0.174 176.185 176.000 0.019 0.000 1.051 101 Q CA -1.223 54.590 55.803 0.017 0.000 0.788 101 Q CB 1.615 30.358 28.738 0.008 0.000 1.469 101 Q HN 0.689 nan 8.270 nan 0.000 0.416 102 R N -0.463 120.044 120.500 0.011 0.000 2.267 102 R HA 0.286 4.626 4.340 -0.000 0.000 0.319 102 R C 0.365 176.670 176.300 0.008 0.000 1.067 102 R CA -0.057 56.050 56.100 0.010 0.000 0.936 102 R CB 0.185 30.488 30.300 0.006 0.000 1.006 102 R HN 0.758 nan 8.270 nan 0.000 0.452 103 T N -0.828 113.732 114.554 0.010 0.000 3.060 103 T HA 0.013 4.363 4.350 -0.000 0.000 0.249 103 T C 1.639 176.342 174.700 0.004 0.000 1.079 103 T CA -0.284 61.819 62.100 0.006 0.000 1.013 103 T CB 0.026 68.898 68.868 0.006 0.000 0.975 103 T HN 0.543 nan 8.240 nan 0.000 0.518 104 R N 3.107 123.611 120.500 0.006 0.000 2.122 104 R HA -0.076 4.264 4.340 -0.000 0.000 0.236 104 R C 1.374 177.676 176.300 0.002 0.000 1.129 104 R CA 2.399 58.502 56.100 0.004 0.000 0.925 104 R CB -1.156 29.147 30.300 0.004 0.000 0.850 104 R HN 0.660 nan 8.270 nan 0.000 0.431 105 T N -1.503 113.052 114.554 0.002 0.000 2.819 105 T HA 0.243 4.593 4.350 -0.000 0.000 0.271 105 T C -0.612 174.087 174.700 -0.000 0.000 0.986 105 T CA -0.433 61.667 62.100 0.001 0.000 0.989 105 T CB 0.022 68.891 68.868 0.000 0.000 1.396 105 T HN 0.517 nan 8.240 nan 0.000 0.597 106 N N 0.561 119.261 118.700 -0.001 0.000 1.576 106 N HA -0.063 4.677 4.740 -0.000 0.000 0.365 106 N C 0.131 175.639 175.510 -0.002 0.000 1.235 106 N CA 0.453 53.502 53.050 -0.001 0.000 0.770 106 N CB -0.109 38.377 38.487 -0.001 0.000 0.985 106 N HN 1.113 nan 8.380 nan 0.000 0.528 107 A N 1.665 124.483 122.820 -0.003 0.000 2.455 107 A HA 0.124 4.444 4.320 -0.000 0.000 0.233 107 A C 1.296 178.876 177.584 -0.006 0.000 0.968 107 A CA -0.521 51.513 52.037 -0.005 0.000 1.189 107 A CB 0.301 19.297 19.000 -0.006 0.000 1.175 107 A HN 0.493 nan 8.150 nan 0.000 0.451 108 R N 0.562 121.060 120.500 -0.004 0.000 2.154 108 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 108 R C 1.921 178.219 176.300 -0.003 0.000 1.121 108 R CA 2.363 58.461 56.100 -0.003 0.000 0.915 108 R CB -1.721 28.577 30.300 -0.003 0.000 0.856 108 R HN 0.450 nan 8.270 nan 0.000 0.431 109 T N 1.077 115.629 114.554 -0.003 0.000 2.635 109 T HA -0.285 4.065 4.350 -0.000 0.000 0.265 109 T C 1.981 176.681 174.700 -0.000 0.000 1.058 109 T CA 2.530 64.629 62.100 -0.001 0.000 1.162 109 T CB -0.253 68.614 68.868 -0.001 0.000 0.859 109 T HN 0.210 nan 8.240 nan 0.000 0.449 110 R N 0.814 121.312 120.500 -0.003 0.000 2.062 110 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 110 R C 2.410 178.707 176.300 -0.005 0.000 1.128 110 R CA 1.432 57.529 56.100 -0.004 0.000 0.960 110 R CB -0.093 30.198 30.300 -0.015 0.000 0.855 110 R HN 0.365 nan 8.270 nan 0.000 0.432 111 K N -0.879 119.517 120.400 -0.007 0.000 2.103 111 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 111 K C 0.855 177.452 176.600 -0.004 0.000 1.052 111 K CA 0.832 57.115 56.287 -0.007 0.000 0.945 111 K CB -0.011 32.484 32.500 -0.008 0.000 0.722 111 K HN 0.402 nan 8.250 nan 0.000 0.443 112 G N 0.850 109.648 108.800 -0.003 0.000 2.500 112 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 112 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 112 G C -2.778 172.121 174.900 -0.002 0.000 1.283 112 G CA -1.089 44.010 45.100 -0.002 0.000 0.960 112 G HN -0.032 nan 8.290 nan 0.000 0.528 113 P HA 0.346 nan 4.420 nan 0.000 0.269 113 P C 0.228 177.526 177.300 -0.002 0.000 1.209 113 P CA 0.005 63.104 63.100 -0.002 0.000 0.776 113 P CB 0.312 32.011 31.700 -0.002 0.000 0.876 114 R N 2.150 122.648 120.500 -0.002 0.000 2.590 114 R HA 0.096 4.436 4.340 -0.000 0.000 0.274 114 R C 0.222 176.521 176.300 -0.002 0.000 1.061 114 R CA 0.171 56.270 56.100 -0.002 0.000 1.081 114 R CB 0.161 30.460 30.300 -0.001 0.000 0.984 114 R HN 0.270 nan 8.270 nan 0.000 0.448 115 K N 1.603 122.002 120.400 -0.002 0.000 3.129 115 K HA 0.112 4.432 4.320 -0.000 0.000 0.224 115 K C -0.748 175.851 176.600 -0.001 0.000 1.249 115 K CA -0.050 56.236 56.287 -0.001 0.000 1.177 115 K CB 0.829 33.328 32.500 -0.002 0.000 1.393 115 K HN 0.514 nan 8.250 nan 0.000 0.459 116 T N 0.494 115.047 114.554 -0.001 0.000 2.872 116 T HA 0.004 4.354 4.350 -0.000 0.000 0.292 116 T C 0.699 175.399 174.700 -0.001 0.000 1.036 116 T CA 0.267 62.366 62.100 -0.001 0.000 1.136 116 T CB 0.031 68.899 68.868 -0.001 0.000 1.052 116 T HN 0.215 nan 8.240 nan 0.000 0.512 117 V N -0.105 119.808 119.914 -0.000 0.000 3.271 117 V HA 0.927 5.047 4.120 -0.000 0.000 0.305 117 V C 0.358 176.452 176.094 -0.000 0.000 1.303 117 V CA -1.076 61.224 62.300 -0.000 0.000 1.038 117 V CB 1.275 33.098 31.823 -0.000 0.000 1.197 117 V HN 0.862 nan 8.190 nan 0.000 0.478 118 A N 1.051 123.870 122.820 -0.000 0.000 3.037 118 A HA 0.632 4.952 4.320 -0.000 0.000 0.272 118 A C 0.917 178.501 177.584 0.000 0.000 1.723 118 A CA 0.285 52.322 52.037 -0.000 0.000 1.413 118 A CB -1.552 17.448 19.000 0.000 0.000 1.112 118 A HN 1.715 nan 8.150 nan 0.000 0.606 119 G N 0.893 109.693 108.800 0.000 0.000 2.460 119 G HA2 0.202 4.162 3.960 -0.000 0.000 0.230 119 G HA3 0.202 4.162 3.960 -0.000 0.000 0.230 119 G C 0.392 175.292 174.900 0.000 0.000 1.248 119 G CA -0.050 45.050 45.100 0.000 0.000 0.863 119 G HN 0.741 nan 8.290 nan 0.000 0.549 120 K N -0.148 120.252 120.400 0.000 0.000 2.542 120 K HA 0.066 4.386 4.320 -0.000 0.000 0.276 120 K C 0.105 176.705 176.600 0.000 0.000 0.963 120 K CA 0.623 56.910 56.287 0.000 0.000 0.975 120 K CB 0.338 32.839 32.500 0.000 0.000 0.901 120 K HN 0.300 nan 8.250 nan 0.000 0.506 121 K N 2.645 123.045 120.400 0.000 0.000 2.646 121 K HA 0.247 4.567 4.320 -0.000 0.000 0.210 121 K C -0.876 175.724 176.600 0.000 0.000 1.020 121 K CA -0.254 56.033 56.287 0.000 0.000 1.040 121 K CB 0.754 33.254 32.500 0.000 0.000 1.253 121 K HN 0.571 nan 8.250 nan 0.000 0.532 122 K N -0.021 120.379 120.400 0.000 0.000 1.305 122 K HA 0.223 4.543 4.320 -0.000 0.000 0.090 122 K C -1.452 175.148 176.600 0.000 0.000 2.287 122 K CA 0.775 57.062 56.287 0.000 0.000 0.971 122 K CB -0.170 32.330 32.500 0.000 0.000 2.508 122 K HN 0.259 nan 8.250 nan 0.000 0.327 123 A N 1.701 124.521 122.820 0.000 0.000 2.356 123 A HA 0.737 5.057 4.320 -0.000 0.000 0.310 123 A C -2.641 174.943 177.584 -0.000 0.000 1.075 123 A CA -1.341 50.696 52.037 0.000 0.000 0.746 123 A CB 0.835 19.835 19.000 0.000 0.000 1.221 123 A HN 0.063 nan 8.150 nan 0.000 0.443 124 P HA 0.189 nan 4.420 nan 0.000 0.263 124 P C 0.050 177.350 177.300 -0.000 0.000 1.247 124 P CA -0.101 62.998 63.100 -0.000 0.000 0.876 124 P CB 0.411 32.111 31.700 -0.000 0.000 0.928 125 R N 2.573 123.073 120.500 -0.000 0.000 3.385 125 R HA 0.053 4.393 4.340 -0.000 0.000 0.236 125 R C 0.387 176.687 176.300 -0.000 0.000 1.663 125 R CA 0.033 56.133 56.100 0.000 0.000 1.444 125 R CB -1.051 29.249 30.300 0.000 0.000 1.218 125 R HN 0.383 nan 8.270 nan 0.000 0.575 126 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 56.287 56.287 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543