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 1yl3_1_G DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHR 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.874 175.800 0.124 0.000 0.967 10 F CA 0.000 58.042 58.000 0.070 0.000 1.383 10 F CB 0.000 39.032 39.000 0.054 0.000 1.145 11 H N 0.489 119.651 119.070 0.153 0.000 2.518 11 H HA -0.078 4.478 4.556 -0.000 0.000 0.294 11 H C 1.900 177.286 175.328 0.096 0.000 1.083 11 H CA 1.776 57.880 56.048 0.093 0.000 1.264 11 H CB 0.387 30.180 29.762 0.051 0.000 1.370 11 H HN 0.415 nan 8.280 nan 0.000 0.560 12 E N -0.592 119.746 120.200 0.230 0.000 2.526 12 E HA -0.121 4.229 4.350 0.000 0.000 0.205 12 E C 1.087 177.760 176.600 0.122 0.000 1.104 12 E CA 0.277 56.769 56.400 0.154 0.000 0.899 12 E CB -0.098 29.703 29.700 0.168 0.000 0.838 12 E HN 0.438 nan 8.360 nan 0.000 0.564 13 M N -1.149 118.518 119.600 0.113 0.000 2.756 13 M HA 0.169 4.649 4.480 0.000 0.000 0.157 13 M C 1.402 177.712 176.300 0.016 0.000 1.614 13 M CA 0.286 55.624 55.300 0.064 0.000 1.662 13 M CB -0.191 32.448 32.600 0.065 0.000 0.832 13 M HN -0.288 nan 8.290 nan 0.000 0.677 14 R N 1.523 122.033 120.500 0.018 0.000 2.301 14 R HA -0.212 4.128 4.340 0.000 0.000 0.250 14 R C -0.064 176.193 176.300 -0.070 0.000 1.102 14 R CA 2.171 58.262 56.100 -0.014 0.000 0.933 14 R CB -1.869 28.419 30.300 -0.020 0.000 0.955 14 R HN 0.605 nan 8.270 nan 0.000 0.439 15 E N 3.388 123.503 120.200 -0.141 0.000 2.603 15 E HA -0.017 4.333 4.350 0.000 0.000 0.242 15 E C -1.785 174.762 176.600 -0.089 0.000 1.083 15 E CA -0.760 55.548 56.400 -0.154 0.000 0.950 15 E CB -0.265 29.298 29.700 -0.228 0.000 0.952 15 E HN 0.302 nan 8.360 nan 0.000 0.498 16 P HA -0.218 nan 4.420 nan 0.000 0.289 16 P C -0.326 176.930 177.300 -0.073 0.000 1.743 16 P CA 0.839 63.882 63.100 -0.094 0.000 1.453 16 P CB 0.360 31.998 31.700 -0.103 0.000 0.712 17 R N -1.622 118.830 120.500 -0.081 0.000 3.776 17 R HA 0.239 4.579 4.340 0.000 0.000 0.314 17 R C -0.352 175.915 176.300 -0.056 0.000 0.920 17 R CA -0.743 55.324 56.100 -0.054 0.000 1.117 17 R CB -1.176 29.102 30.300 -0.037 0.000 1.365 17 R HN 0.271 nan 8.270 nan 0.000 0.437 18 I N 3.060 123.603 120.570 -0.044 0.000 3.321 18 I HA -0.270 3.900 4.170 0.000 0.000 0.308 18 I C 0.333 176.435 176.117 -0.025 0.000 1.069 18 I CA 1.622 62.904 61.300 -0.030 0.000 2.066 18 I CB 0.160 38.155 38.000 -0.009 0.000 1.064 18 I HN 0.711 nan 8.210 nan 0.000 0.402 19 E N 9.731 129.915 120.200 -0.028 0.000 2.768 19 E HA 0.205 4.556 4.350 0.000 0.000 0.290 19 E C -1.198 175.414 176.600 0.021 0.000 1.100 19 E CA -0.660 55.737 56.400 -0.005 0.000 0.768 19 E CB 0.771 30.463 29.700 -0.014 0.000 1.501 19 E HN 0.561 nan 8.360 nan 0.000 0.384 20 K N 0.855 121.272 120.400 0.028 0.000 5.562 20 K HA -0.060 4.260 4.320 0.000 0.000 0.886 20 K C -1.055 175.574 176.600 0.049 0.000 2.047 20 K CA 0.699 57.010 56.287 0.040 0.000 1.538 20 K CB -0.923 31.608 32.500 0.051 0.000 2.666 20 K HN 0.342 nan 8.250 nan 0.000 0.211 21 V N 1.079 121.021 119.914 0.046 0.000 2.577 21 V HA 0.689 4.809 4.120 0.000 0.000 0.303 21 V C 0.122 176.241 176.094 0.042 0.000 1.042 21 V CA -1.063 61.267 62.300 0.051 0.000 0.872 21 V CB 1.916 33.765 31.823 0.043 0.000 0.998 21 V HN 0.416 nan 8.190 nan 0.000 0.423 22 V N 2.582 122.544 119.914 0.081 0.000 2.531 22 V HA 0.872 4.992 4.120 0.000 0.000 0.301 22 V C -0.218 175.705 176.094 -0.285 0.000 1.034 22 V CA -0.818 61.559 62.300 0.128 0.000 0.865 22 V CB 1.448 33.584 31.823 0.522 0.000 0.995 22 V HN 0.851 nan 8.190 nan 0.000 0.424 23 V N 2.300 121.655 119.914 -0.932 0.000 2.540 23 V HA 0.966 5.086 4.120 0.000 0.000 0.302 23 V C -0.412 174.794 176.094 -1.480 0.000 1.035 23 V CA -0.129 61.579 62.300 -0.987 0.000 0.873 23 V CB 0.871 32.432 31.823 -0.436 0.000 0.992 23 V HN 1.171 nan 8.190 nan 0.000 0.428 24 H N 2.982 122.045 119.070 -0.011 0.000 3.868 24 H HA 0.899 5.455 4.556 0.000 0.000 0.349 24 H C -0.596 174.734 175.328 0.004 0.000 1.536 24 H CA -0.942 55.099 56.048 -0.012 0.000 1.130 24 H CB 0.612 30.365 29.762 -0.015 0.000 1.578 24 H HN 0.676 nan 8.280 nan 0.000 0.809 25 M N -1.006 118.704 119.600 0.184 0.000 3.293 25 M HA 0.463 4.943 4.480 0.000 0.000 0.277 25 M C -1.400 174.942 176.300 0.069 0.000 0.941 25 M CA 0.160 55.520 55.300 0.098 0.000 0.828 25 M CB 1.876 34.516 32.600 0.067 0.000 1.604 25 M HN 1.152 nan 8.290 nan 0.000 0.566 26 G N 1.913 110.743 108.800 0.049 0.000 3.714 26 G HA2 0.380 4.340 3.960 0.000 0.000 0.259 26 G HA3 0.380 4.340 3.960 0.000 0.000 0.259 26 G C -1.221 173.705 174.900 0.042 0.000 3.894 26 G CA -0.493 44.629 45.100 0.038 0.000 0.498 26 G HN 0.483 nan 8.290 nan 0.000 0.258 27 I N 1.445 122.046 120.570 0.051 0.000 2.474 27 I HA 0.222 4.392 4.170 0.000 0.000 0.287 27 I C 1.813 177.988 176.117 0.096 0.000 1.048 27 I CA 0.051 61.386 61.300 0.059 0.000 1.383 27 I CB 1.706 39.736 38.000 0.050 0.000 1.412 27 I HN 0.420 nan 8.210 nan 0.000 0.531 28 G N 6.041 114.899 108.800 0.097 0.000 2.663 28 G HA2 -0.210 3.750 3.960 0.000 0.000 0.212 28 G HA3 -0.210 3.750 3.960 0.000 0.000 0.212 28 G C 0.746 175.798 174.900 0.252 0.000 1.142 28 G CA 0.759 45.952 45.100 0.155 0.000 0.762 28 G HN 1.021 nan 8.290 nan 0.000 0.551 36 N N -0.989 117.722 118.700 0.019 0.000 2.896 36 N HA -0.296 4.444 4.740 0.000 0.000 0.198 36 N C 1.529 177.050 175.510 0.019 0.000 1.061 36 N CA 2.093 55.154 53.050 0.017 0.000 1.096 36 N CB -1.688 36.810 38.487 0.017 0.000 0.963 36 N HN 1.438 nan 8.380 nan 0.000 0.570 37 A N 1.162 123.995 122.820 0.022 0.000 1.917 37 A HA -0.173 4.147 4.320 0.000 0.000 0.219 37 A C 2.025 179.622 177.584 0.020 0.000 1.182 37 A CA 2.101 54.152 52.037 0.022 0.000 0.633 37 A CB -0.627 18.389 19.000 0.026 0.000 0.819 37 A HN 0.546 nan 8.150 nan 0.000 0.448 38 E N -0.713 119.498 120.200 0.018 0.000 2.331 38 E HA -0.225 4.125 4.350 0.000 0.000 0.199 38 E C 1.394 178.001 176.600 0.012 0.000 1.008 38 E CA 1.089 57.497 56.400 0.013 0.000 0.843 38 E CB -0.197 29.508 29.700 0.009 0.000 0.761 38 E HN 0.736 nan 8.360 nan 0.000 0.507 39 D N 0.323 120.731 120.400 0.014 0.000 2.097 39 D HA -0.110 4.530 4.640 0.000 0.000 0.197 39 D C 1.790 178.101 176.300 0.019 0.000 0.984 39 D CA 0.855 54.864 54.000 0.015 0.000 0.826 39 D CB 0.087 40.896 40.800 0.015 0.000 0.973 39 D HN 0.062 nan 8.370 nan 0.000 0.460 40 I N 0.464 121.046 120.570 0.021 0.000 2.145 40 I HA -0.336 3.834 4.170 0.000 0.000 0.244 40 I C 2.195 178.330 176.117 0.030 0.000 1.075 40 I CA 0.876 62.191 61.300 0.026 0.000 1.332 40 I CB -0.380 37.635 38.000 0.025 0.000 1.033 40 I HN 0.157 nan 8.210 nan 0.000 0.410 41 L N 0.403 121.638 121.223 0.021 0.000 1.951 41 L HA -0.249 4.091 4.340 0.000 0.000 0.222 41 L C 2.764 179.645 176.870 0.019 0.000 1.078 41 L CA 2.004 56.850 54.840 0.009 0.000 0.778 41 L CB -1.738 40.316 42.059 -0.010 0.000 0.893 41 L HN 0.380 nan 8.230 nan 0.000 0.436 42 G N -0.440 108.368 108.800 0.014 0.000 2.759 42 G HA2 -0.366 3.594 3.960 0.000 0.000 0.224 42 G HA3 -0.366 3.594 3.960 0.000 0.000 0.224 42 G C 1.367 176.295 174.900 0.047 0.000 1.173 42 G CA 1.454 46.567 45.100 0.022 0.000 0.770 42 G HN 0.521 nan 8.290 nan 0.000 0.626 43 E N 0.133 120.362 120.200 0.048 0.000 2.085 43 E HA -0.112 4.239 4.350 0.000 0.000 0.194 43 E C 2.667 179.327 176.600 0.099 0.000 0.994 43 E CA 0.983 57.419 56.400 0.059 0.000 0.801 43 E CB -0.208 29.517 29.700 0.042 0.000 0.743 43 E HN 0.613 nan 8.360 nan 0.000 0.453 44 I N 0.900 121.540 120.570 0.118 0.000 2.163 44 I HA -0.260 3.910 4.170 0.000 0.000 0.243 44 I C 2.334 178.726 176.117 0.458 0.000 1.085 44 I CA 1.534 62.968 61.300 0.224 0.000 1.347 44 I CB -0.577 37.541 38.000 0.197 0.000 1.044 44 I HN 0.231 nan 8.210 nan 0.000 0.408 45 T N -2.066 112.655 114.554 0.279 0.000 2.482 45 T HA 0.644 4.994 4.350 0.000 0.000 0.211 45 T C 0.502 175.294 174.700 0.153 0.000 0.922 45 T CA 0.083 62.354 62.100 0.286 0.000 1.141 45 T CB 1.260 69.825 68.868 -0.505 0.000 2.503 45 T HN 0.207 nan 8.240 nan 0.000 0.487 46 G N 0.531 109.349 108.800 0.030 0.000 5.061 46 G HA2 0.436 4.396 3.960 0.000 0.000 0.213 46 G HA3 0.436 4.396 3.960 0.000 0.000 0.213 46 G C -0.782 174.115 174.900 -0.006 0.000 1.463 46 G CA -0.386 44.734 45.100 0.033 0.000 0.617 46 G HN 0.628 nan 8.290 nan 0.000 0.289 47 Q N 1.426 121.203 119.800 -0.038 0.000 4.079 47 Q HA 0.117 4.457 4.340 0.000 0.000 0.178 47 Q C 0.544 176.523 176.000 -0.036 0.000 0.810 47 Q CA -0.808 54.974 55.803 -0.036 0.000 0.819 47 Q CB 0.649 29.358 28.738 -0.048 0.000 1.558 47 Q HN 0.390 nan 8.270 nan 0.000 0.423 48 M N 1.892 121.479 119.600 -0.022 0.000 2.089 48 M HA -0.095 4.385 4.480 0.000 0.000 0.306 48 M C -2.039 174.256 176.300 -0.008 0.000 0.881 48 M CA 0.592 55.883 55.300 -0.014 0.000 0.938 48 M CB -0.843 31.753 32.600 -0.007 0.000 1.357 48 M HN 0.266 nan 8.290 nan 0.000 0.413 49 P HA 0.252 nan 4.420 nan 0.000 0.292 49 P C -1.310 175.992 177.300 0.003 0.000 1.300 49 P CA -0.236 62.869 63.100 0.008 0.000 1.188 49 P CB 0.519 32.237 31.700 0.029 0.000 2.412 50 V N 3.105 123.015 119.914 -0.007 0.000 2.364 50 V HA 0.203 4.323 4.120 0.000 0.000 0.252 50 V C 0.691 176.773 176.094 -0.020 0.000 1.075 50 V CA 0.489 62.780 62.300 -0.015 0.000 1.033 50 V CB -0.599 31.214 31.823 -0.018 0.000 1.116 50 V HN 0.210 nan 8.190 nan 0.000 0.488 51 R N 2.943 123.430 120.500 -0.022 0.000 2.422 51 R HA 0.355 4.695 4.340 0.000 0.000 0.307 51 R C 0.273 176.554 176.300 -0.033 0.000 1.004 51 R CA -0.488 55.596 56.100 -0.027 0.000 0.882 51 R CB 1.611 31.895 30.300 -0.027 0.000 1.164 51 R HN 0.718 nan 8.270 nan 0.000 0.489 52 T N 0.011 114.544 114.554 -0.036 0.000 2.933 52 T HA -0.015 4.335 4.350 0.000 0.000 0.306 52 T C 0.309 174.992 174.700 -0.029 0.000 1.045 52 T CA -0.167 61.909 62.100 -0.040 0.000 1.143 52 T CB 0.981 69.828 68.868 -0.036 0.000 1.003 52 T HN 0.517 nan 8.240 nan 0.000 0.540 53 K N 1.660 122.046 120.400 -0.023 0.000 2.211 53 K HA 0.750 5.070 4.320 0.000 0.000 0.237 53 K C -0.482 176.122 176.600 0.006 0.000 1.002 53 K CA -0.885 55.399 56.287 -0.005 0.000 0.885 53 K CB 1.531 34.037 32.500 0.010 0.000 1.136 53 K HN 0.900 nan 8.250 nan 0.000 0.448 54 A N 1.326 124.153 122.820 0.011 0.000 2.548 54 A HA 0.776 5.096 4.320 0.000 0.000 0.282 54 A C -1.267 176.330 177.584 0.021 0.000 1.288 54 A CA -0.536 51.510 52.037 0.015 0.000 0.748 54 A CB 1.033 20.036 19.000 0.005 0.000 1.339 54 A HN 0.823 nan 8.150 nan 0.000 0.475 55 K N -2.292 118.117 120.400 0.016 0.000 10.574 55 K HA -0.027 4.293 4.320 0.000 0.000 1.177 55 K C -1.352 175.257 176.600 0.014 0.000 0.978 55 K CA -0.185 56.111 56.287 0.014 0.000 0.725 55 K CB -0.350 32.160 32.500 0.016 0.000 1.367 55 K HN 0.725 nan 8.250 nan 0.000 0.460 56 R N 0.969 121.474 120.500 0.008 0.000 2.734 56 R HA 0.311 4.651 4.340 0.000 0.000 0.242 56 R C -1.240 175.056 176.300 -0.007 0.000 1.617 56 R CA -0.332 55.769 56.100 0.002 0.000 1.572 56 R CB 1.558 31.856 30.300 -0.002 0.000 1.477 56 R HN 0.725 nan 8.270 nan 0.000 0.707 57 T N -1.511 113.040 114.554 -0.006 0.000 2.658 57 T HA 0.196 4.546 4.350 0.000 0.000 0.305 57 T C -0.747 173.938 174.700 -0.025 0.000 1.551 57 T CA -0.578 61.510 62.100 -0.021 0.000 0.985 57 T CB 1.986 70.847 68.868 -0.012 0.000 1.731 57 T HN -0.045 nan 8.240 nan 0.000 0.486 58 V N 1.746 121.630 119.914 -0.050 0.000 2.220 58 V HA 0.582 4.702 4.120 0.000 0.000 0.265 58 V C 0.999 177.121 176.094 0.047 0.000 1.078 58 V CA -0.019 62.245 62.300 -0.060 0.000 0.872 58 V CB 0.349 32.001 31.823 -0.285 0.000 1.121 58 V HN 1.194 nan 8.190 nan 0.000 0.460 59 G N 2.167 111.027 108.800 0.100 0.000 3.062 59 G HA2 0.260 4.220 3.960 0.000 0.000 0.228 59 G HA3 0.260 4.220 3.960 0.000 0.000 0.228 59 G C 0.532 175.521 174.900 0.148 0.000 1.094 59 G CA 0.050 45.211 45.100 0.101 0.000 0.782 59 G HN 0.639 nan 8.290 nan 0.000 0.541 60 E N -0.967 119.370 120.200 0.228 0.000 2.597 60 E HA 0.140 4.490 4.350 0.000 0.000 0.150 60 E C -0.688 176.137 176.600 0.376 0.000 0.871 60 E CA -0.689 55.834 56.400 0.206 0.000 1.364 60 E CB 0.682 30.434 29.700 0.088 0.000 1.061 60 E HN 0.036 nan 8.360 nan 0.000 0.514 61 F N 1.157 121.102 119.950 -0.008 0.000 2.535 61 F HA -0.156 4.371 4.527 0.000 0.000 0.386 61 F C -0.319 175.473 175.800 -0.013 0.000 1.115 61 F CA 0.381 58.372 58.000 -0.013 0.000 1.261 61 F CB -1.490 37.496 39.000 -0.022 0.000 1.785 61 F HN 0.081 nan 8.300 nan 0.000 0.793 62 D N 1.620 122.100 120.400 0.135 0.000 2.468 62 D HA 0.465 5.105 4.640 0.000 0.000 0.272 62 D C 0.507 176.837 176.300 0.050 0.000 1.221 62 D CA -0.147 53.906 54.000 0.089 0.000 0.860 62 D CB 0.234 41.084 40.800 0.082 0.000 1.190 62 D HN 0.417 nan 8.370 nan 0.000 0.509 63 I N 0.490 121.081 120.570 0.035 0.000 3.971 63 I HA 0.222 4.392 4.170 0.000 0.000 0.303 63 I C 0.193 176.323 176.117 0.022 0.000 1.233 63 I CA -0.276 61.031 61.300 0.013 0.000 1.346 63 I CB 0.343 38.334 38.000 -0.015 0.000 1.273 63 I HN -0.028 nan 8.210 nan 0.000 0.448 64 R N 3.246 123.767 120.500 0.035 0.000 4.314 64 R HA -0.145 4.195 4.340 0.000 0.000 0.237 64 R C 0.236 176.562 176.300 0.044 0.000 0.670 64 R CA 0.193 56.320 56.100 0.045 0.000 0.943 64 R CB -0.835 29.510 30.300 0.075 0.000 0.942 64 R HN 0.281 nan 8.270 nan 0.000 0.334 65 E N 2.175 122.391 120.200 0.026 0.000 1.896 65 E HA 0.014 4.364 4.350 0.000 0.000 0.276 65 E C -0.030 176.581 176.600 0.019 0.000 1.171 65 E CA 0.201 56.613 56.400 0.020 0.000 1.118 65 E CB -0.132 29.574 29.700 0.010 0.000 1.077 65 E HN 0.788 nan 8.360 nan 0.000 0.452 66 G N 4.005 112.820 108.800 0.025 0.000 2.927 66 G HA2 -0.018 3.942 3.960 0.000 0.000 0.233 66 G HA3 -0.018 3.942 3.960 0.000 0.000 0.233 66 G C -1.338 173.572 174.900 0.016 0.000 3.757 66 G CA -0.799 44.309 45.100 0.014 0.000 0.546 66 G HN 0.324 nan 8.290 nan 0.000 0.384 67 D N 2.042 122.446 120.400 0.007 0.000 2.964 67 D HA 0.397 5.037 4.640 0.000 0.000 0.234 67 D C -2.784 173.433 176.300 -0.138 0.000 1.223 67 D CA -1.318 52.661 54.000 -0.034 0.000 0.889 67 D CB 3.028 43.888 40.800 0.099 0.000 1.609 67 D HN 0.159 nan 8.370 nan 0.000 0.523 68 P HA 0.218 nan 4.420 nan 0.000 0.266 68 P C 0.247 177.361 177.300 -0.309 0.000 1.215 68 P CA 0.074 63.048 63.100 -0.211 0.000 0.763 68 P CB 1.009 32.594 31.700 -0.191 0.000 0.806 69 I N 1.487 121.976 120.570 -0.136 0.000 4.724 69 I HA 0.143 4.313 4.170 0.000 0.000 0.398 69 I C 0.827 176.941 176.117 -0.004 0.000 1.074 69 I CA 0.013 61.284 61.300 -0.047 0.000 1.395 69 I CB 0.628 38.658 38.000 0.049 0.000 2.372 69 I HN 0.333 nan 8.210 nan 0.000 0.746 70 G N 1.892 110.681 108.800 -0.017 0.000 2.335 70 G HA2 0.733 4.693 3.960 0.000 0.000 0.314 70 G HA3 0.733 4.693 3.960 0.000 0.000 0.314 70 G C -0.633 174.264 174.900 -0.004 0.000 1.129 70 G CA -0.105 44.990 45.100 -0.008 0.000 0.912 70 G HN 0.131 nan 8.290 nan 0.000 0.443 71 A N 3.482 126.313 122.820 0.018 0.000 2.304 71 A HA 0.813 5.133 4.320 0.000 0.000 0.314 71 A C -0.306 177.329 177.584 0.086 0.000 1.187 71 A CA -0.789 51.269 52.037 0.035 0.000 0.810 71 A CB 1.202 20.223 19.000 0.035 0.000 1.183 71 A HN 0.456 nan 8.150 nan 0.000 0.487 72 K N 3.022 123.477 120.400 0.091 0.000 2.690 72 K HA 0.276 4.596 4.320 0.000 0.000 0.243 72 K C -1.276 175.442 176.600 0.197 0.000 0.982 72 K CA -0.459 55.965 56.287 0.229 0.000 0.955 72 K CB 1.643 34.186 32.500 0.073 0.000 1.185 72 K HN 0.347 nan 8.250 nan 0.000 0.467 73 V N 3.646 123.611 119.914 0.084 0.000 2.370 73 V HA 0.062 4.182 4.120 0.000 0.000 0.257 73 V C 0.533 176.565 176.094 -0.103 0.000 1.064 73 V CA -0.195 62.059 62.300 -0.076 0.000 0.975 73 V CB 0.118 31.819 31.823 -0.203 0.000 1.067 73 V HN 0.702 nan 8.190 nan 0.000 0.485 74 T N 4.685 119.230 114.554 -0.015 0.000 2.884 74 T HA 0.684 5.034 4.350 0.000 0.000 0.298 74 T C -0.508 174.148 174.700 -0.073 0.000 0.998 74 T CA -0.502 61.600 62.100 0.003 0.000 1.124 74 T CB 0.931 69.818 68.868 0.032 0.000 0.931 74 T HN 0.353 nan 8.240 nan 0.000 0.531 75 L N 2.510 123.692 121.223 -0.069 0.000 2.596 75 L HA 0.467 4.807 4.340 0.000 0.000 0.265 75 L C 0.141 177.003 176.870 -0.014 0.000 0.962 75 L CA -0.897 53.898 54.840 -0.074 0.000 0.891 75 L CB 1.958 43.913 42.059 -0.174 0.000 1.248 75 L HN 0.632 nan 8.230 nan 0.000 0.410 76 R N 0.439 120.942 120.500 0.006 0.000 2.740 76 R HA 0.458 4.798 4.340 0.000 0.000 0.223 76 R C 0.216 176.532 176.300 0.027 0.000 1.362 76 R CA -0.822 55.289 56.100 0.020 0.000 1.069 76 R CB 0.422 30.734 30.300 0.020 0.000 1.739 76 R HN 0.589 nan 8.270 nan 0.000 0.533 77 D N 1.337 121.752 120.400 0.025 0.000 3.697 77 D HA -0.344 4.296 4.640 0.000 0.000 0.403 77 D C 0.943 177.266 176.300 0.038 0.000 0.631 77 D CA 1.258 55.273 54.000 0.025 0.000 0.949 77 D CB -0.619 40.192 40.800 0.017 0.000 0.337 77 D HN 0.542 nan 8.370 nan 0.000 0.226 78 E N 0.120 120.340 120.200 0.034 0.000 2.684 78 E HA -0.282 4.068 4.350 0.000 0.000 0.234 78 E C 2.041 178.684 176.600 0.072 0.000 0.894 78 E CA 2.142 58.567 56.400 0.042 0.000 1.160 78 E CB -0.758 28.964 29.700 0.036 0.000 1.195 78 E HN 0.495 nan 8.360 nan 0.000 0.509 79 M N -0.078 119.577 119.600 0.092 0.000 2.106 79 M HA -0.162 4.318 4.480 0.000 0.000 0.259 79 M C 2.393 178.862 176.300 0.281 0.000 1.068 79 M CA 1.875 57.281 55.300 0.176 0.000 1.100 79 M CB -1.459 31.227 32.600 0.143 0.000 1.351 79 M HN 0.294 nan 8.290 nan 0.000 0.404 80 A N 0.220 123.136 122.820 0.160 0.000 2.024 80 A HA -0.171 4.149 4.320 0.000 0.000 0.220 80 A C 2.098 179.782 177.584 0.166 0.000 1.164 80 A CA 1.538 53.668 52.037 0.156 0.000 0.643 80 A CB -0.558 18.481 19.000 0.066 0.000 0.806 80 A HN 0.613 nan 8.150 nan 0.000 0.451 81 E N -0.176 120.091 120.200 0.112 0.000 2.028 81 E HA -0.191 4.159 4.350 0.000 0.000 0.190 81 E C 1.903 178.528 176.600 0.042 0.000 0.984 81 E CA 1.334 57.770 56.400 0.061 0.000 0.800 81 E CB -0.310 29.410 29.700 0.034 0.000 0.758 81 E HN 0.711 nan 8.360 nan 0.000 0.448 82 E N 0.595 120.819 120.200 0.040 0.000 2.114 82 E HA -0.202 4.148 4.350 0.000 0.000 0.199 82 E C 1.801 178.235 176.600 -0.277 0.000 1.008 82 E CA 1.499 57.831 56.400 -0.114 0.000 0.810 82 E CB -0.311 29.288 29.700 -0.167 0.000 0.739 82 E HN 0.203 nan 8.360 nan 0.000 0.456 83 F N 0.072 120.014 119.950 -0.014 0.000 2.098 83 F HA -0.029 4.498 4.527 0.000 0.000 0.294 83 F C 2.116 177.906 175.800 -0.016 0.000 1.107 83 F CA 0.716 58.707 58.000 -0.016 0.000 1.234 83 F CB -0.763 38.225 39.000 -0.021 0.000 1.002 83 F HN -0.056 nan 8.300 nan 0.000 0.472 84 L N -0.017 121.281 121.223 0.126 0.000 2.034 84 L HA -0.349 3.991 4.340 0.000 0.000 0.217 84 L C 2.514 179.388 176.870 0.007 0.000 1.077 84 L CA 2.009 56.884 54.840 0.059 0.000 0.769 84 L CB -1.114 40.971 42.059 0.044 0.000 0.890 84 L HN 0.302 nan 8.230 nan 0.000 0.435 85 Q N -0.737 119.050 119.800 -0.022 0.000 1.856 85 Q HA -0.170 4.170 4.340 0.000 0.000 0.228 85 Q C 1.884 177.840 176.000 -0.073 0.000 0.987 85 Q CA 2.000 57.773 55.803 -0.051 0.000 0.873 85 Q CB -1.298 27.402 28.738 -0.064 0.000 0.928 85 Q HN 0.228 nan 8.270 nan 0.000 0.425 86 T N 0.772 115.247 114.554 -0.131 0.000 2.684 86 T HA -0.297 4.053 4.350 0.000 0.000 0.267 86 T C 1.850 176.499 174.700 -0.085 0.000 1.032 86 T CA 2.019 64.034 62.100 -0.142 0.000 1.155 86 T CB -0.558 68.152 68.868 -0.263 0.000 0.857 86 T HN 0.545 nan 8.240 nan 0.000 0.457 87 A N -0.138 122.649 122.820 -0.054 0.000 2.085 87 A HA 0.439 4.759 4.320 0.000 0.000 0.208 87 A C 2.104 179.684 177.584 -0.007 0.000 1.191 87 A CA -0.021 52.011 52.037 -0.008 0.000 0.799 87 A CB -0.483 18.547 19.000 0.050 0.000 0.877 87 A HN 0.438 nan 8.150 nan 0.000 0.473 88 L N 0.645 121.861 121.223 -0.012 0.000 2.211 88 L HA -0.154 4.186 4.340 0.000 0.000 0.216 88 L C -0.390 176.457 176.870 -0.037 0.000 1.092 88 L CA 1.673 56.497 54.840 -0.027 0.000 0.767 88 L CB -0.638 41.402 42.059 -0.032 0.000 0.894 88 L HN 0.317 nan 8.230 nan 0.000 0.437 89 P HA -0.213 nan 4.420 nan 0.000 0.214 89 P C 1.765 179.049 177.300 -0.027 0.000 1.162 89 P CA 1.430 64.511 63.100 -0.031 0.000 0.879 89 P CB -0.113 31.570 31.700 -0.029 0.000 0.786 90 L N -1.101 120.112 121.223 -0.018 0.000 2.551 90 L HA -0.073 4.267 4.340 0.000 0.000 0.230 90 L C 1.493 178.356 176.870 -0.012 0.000 1.163 90 L CA 0.095 54.929 54.840 -0.010 0.000 0.826 90 L CB -0.939 41.120 42.059 0.001 0.000 0.943 90 L HN -0.051 nan 8.230 nan 0.000 0.452 91 A N 0.450 123.252 122.820 -0.031 0.000 2.304 91 A HA 0.474 4.794 4.320 0.000 0.000 0.271 91 A C -0.010 177.538 177.584 -0.060 0.000 1.091 91 A CA -0.117 51.889 52.037 -0.052 0.000 0.812 91 A CB 0.538 19.474 19.000 -0.106 0.000 1.056 91 A HN 0.284 nan 8.150 nan 0.000 0.489 92 E N 0.459 120.625 120.200 -0.057 0.000 2.850 92 E HA 0.346 4.696 4.350 0.000 0.000 0.368 92 E C -0.571 176.018 176.600 -0.019 0.000 1.116 92 E CA 0.014 56.389 56.400 -0.041 0.000 0.787 92 E CB 0.551 30.241 29.700 -0.017 0.000 1.561 92 E HN 0.609 nan 8.360 nan 0.000 0.381 93 L N -1.532 119.664 121.223 -0.045 0.000 2.604 93 L HA 0.760 5.100 4.340 0.000 0.000 0.150 93 L C 1.147 178.005 176.870 -0.019 0.000 1.292 93 L CA 0.000 54.850 54.840 0.016 0.000 0.977 93 L CB -0.445 41.702 42.059 0.147 0.000 1.943 93 L HN 0.149 nan 8.230 nan 0.000 0.508 94 A N -0.035 122.754 122.820 -0.051 0.000 2.860 94 A HA -0.003 4.317 4.320 0.000 0.000 0.267 94 A C 0.452 177.933 177.584 -0.171 0.000 1.421 94 A CA 1.388 53.427 52.037 0.004 0.000 0.831 94 A CB -2.550 16.441 19.000 -0.014 0.000 1.041 94 A HN 0.715 nan 8.150 nan 0.000 0.623 95 T N -2.328 112.031 114.554 -0.325 0.000 2.700 95 T HA 0.691 5.041 4.350 0.000 0.000 0.307 95 T C 1.005 175.447 174.700 -0.430 0.000 1.580 95 T CA 0.641 62.268 62.100 -0.789 0.000 0.992 95 T CB 1.138 69.783 68.868 -0.372 0.000 1.577 95 T HN 2.108 nan 8.240 nan 0.000 0.496 96 S N 0.870 116.337 115.700 -0.387 0.000 3.140 96 S HA -0.403 4.067 4.470 0.000 0.000 0.283 96 S C 1.050 175.695 174.600 0.074 0.000 1.462 96 S CA 2.495 60.645 58.200 -0.083 0.000 3.164 96 S CB -1.746 61.437 63.200 -0.027 0.000 1.477 96 S HN 0.854 nan 8.310 nan 0.000 0.493 97 Q N 1.958 121.820 119.800 0.103 0.000 2.401 97 Q HA 0.467 4.807 4.340 0.000 0.000 0.202 97 Q C -0.194 175.873 176.000 0.112 0.000 0.914 97 Q CA 0.499 56.194 55.803 -0.180 0.000 1.006 97 Q CB -0.790 27.469 28.738 -0.798 0.000 1.041 97 Q HN 0.705 nan 8.270 nan 0.000 0.501 98 F N 1.107 121.173 119.950 0.192 0.000 2.427 98 F HA 0.355 4.882 4.527 0.000 0.000 0.346 98 F C 0.136 176.230 175.800 0.491 0.000 1.120 98 F CA -1.171 57.212 58.000 0.639 0.000 1.033 98 F CB 1.316 40.449 39.000 0.220 0.000 1.126 98 F HN 0.047 nan 8.300 nan 0.000 0.462 99 D N 3.412 124.143 120.400 0.551 0.000 2.934 99 D HA 0.128 4.768 4.640 0.000 0.000 0.230 99 D C -0.126 176.141 176.300 -0.055 0.000 1.204 99 D CA -0.357 53.711 54.000 0.113 0.000 0.873 99 D CB 2.086 42.870 40.800 -0.026 0.000 1.645 99 D HN 0.496 nan 8.370 nan 0.000 0.502 100 D N 0.262 120.696 120.400 0.056 0.000 1.968 100 D HA -0.336 4.304 4.640 0.000 0.000 0.610 100 D C 1.487 177.792 176.300 0.010 0.000 0.770 100 D CA 2.964 56.987 54.000 0.039 0.000 1.714 100 D CB -1.317 39.490 40.800 0.010 0.000 0.305 100 D HN 0.577 nan 8.370 nan 0.000 0.353 101 T N -2.081 112.440 114.554 -0.055 0.000 3.582 101 T HA 0.240 4.590 4.350 0.000 0.000 0.261 101 T C 1.315 176.015 174.700 -0.000 0.000 1.195 101 T CA 0.882 62.954 62.100 -0.047 0.000 1.002 101 T CB -1.122 67.692 68.868 -0.090 0.000 0.973 101 T HN 1.008 nan 8.240 nan 0.000 0.569 102 G N 0.986 109.800 108.800 0.023 0.000 2.225 102 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 102 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 102 G C -0.317 174.492 174.900 -0.152 0.000 1.060 102 G CA -0.086 45.108 45.100 0.156 0.000 0.833 102 G HN 0.749 nan 8.290 nan 0.000 0.498 103 N N -1.258 116.777 118.700 -1.108 0.000 2.708 103 N HA 0.827 5.567 4.740 0.000 0.000 0.257 103 N C -0.666 173.258 175.510 -2.644 0.000 1.373 103 N CA -0.312 51.855 53.050 -1.472 0.000 0.843 103 N CB 1.658 39.868 38.487 -0.461 0.000 1.503 103 N HN 0.119 nan 8.380 nan 0.000 0.504 104 F N -0.612 119.340 119.950 0.003 0.000 3.090 104 F HA 0.732 5.259 4.527 -0.000 0.000 0.324 104 F C -0.292 175.480 175.800 -0.047 0.000 1.189 104 F CA -0.582 57.393 58.000 -0.041 0.000 0.907 104 F CB 1.069 40.080 39.000 0.019 0.000 1.445 104 F HN 0.341 nan 8.300 nan 0.000 0.500 105 S N -0.875 114.732 115.700 -0.155 0.000 2.645 105 S HA 0.798 5.268 4.470 0.000 0.000 0.268 105 S C -1.867 172.468 174.600 -0.442 0.000 1.110 105 S CA -0.793 57.388 58.200 -0.032 0.000 0.823 105 S CB 1.839 65.026 63.200 -0.021 0.000 1.091 105 S HN 0.561 nan 8.310 nan 0.000 0.466 106 F N -0.308 119.716 119.950 0.123 0.000 3.913 106 F HA 0.653 5.180 4.527 0.000 0.000 0.331 106 F C 0.950 176.797 175.800 0.080 0.000 1.092 106 F CA 0.078 58.141 58.000 0.104 0.000 0.849 106 F CB -0.540 38.527 39.000 0.112 0.000 1.719 106 F HN 1.111 nan 8.300 nan 0.000 0.510 129 D N 0.966 121.427 120.400 0.103 0.000 3.521 129 D HA 0.007 4.647 4.640 0.000 0.000 0.092 129 D C -0.940 175.457 176.300 0.161 0.000 0.548 129 D CA 0.121 54.201 54.000 0.134 0.000 0.988 129 D CB -0.277 40.609 40.800 0.145 0.000 1.147 129 D HN 0.019 nan 8.370 nan 0.000 0.430 130 V N -0.047 119.962 119.914 0.158 0.000 2.448 130 V HA 0.933 5.053 4.120 0.000 0.000 0.295 130 V C 0.428 176.639 176.094 0.194 0.000 1.025 130 V CA -0.184 62.210 62.300 0.157 0.000 0.859 130 V CB 1.629 33.555 31.823 0.172 0.000 0.988 130 V HN 0.390 nan 8.190 nan 0.000 0.431 131 T N 1.106 115.779 114.554 0.198 0.000 2.937 131 T HA 0.726 5.076 4.350 0.000 0.000 0.297 131 T C -0.960 173.822 174.700 0.138 0.000 0.991 131 T CA -0.641 61.551 62.100 0.153 0.000 0.990 131 T CB 1.544 70.478 68.868 0.111 0.000 0.991 131 T HN 0.680 nan 8.240 nan 0.000 0.440 132 V N 3.470 123.468 119.914 0.140 0.000 2.715 132 V HA 0.658 4.778 4.120 0.000 0.000 0.310 132 V C -1.298 174.846 176.094 0.083 0.000 1.054 132 V CA -0.969 61.412 62.300 0.134 0.000 0.928 132 V CB 1.963 33.905 31.823 0.199 0.000 1.007 132 V HN 1.025 nan 8.190 nan 0.000 0.437 133 N N 5.904 124.649 118.700 0.076 0.000 2.483 133 N HA 0.397 5.137 4.740 0.000 0.000 0.267 133 N C -0.455 175.096 175.510 0.068 0.000 0.998 133 N CA -0.512 52.577 53.050 0.064 0.000 0.918 133 N CB 2.214 40.750 38.487 0.082 0.000 1.215 133 N HN 0.509 nan 8.380 nan 0.000 0.500 134 L N 1.078 122.354 121.223 0.088 0.000 2.428 134 L HA 0.076 4.416 4.340 0.000 0.000 0.266 134 L C 0.059 176.665 176.870 -0.441 0.000 1.269 134 L CA 0.168 54.983 54.840 -0.043 0.000 0.821 134 L CB 0.456 42.554 42.059 0.066 0.000 1.095 134 L HN 0.326 nan 8.230 nan 0.000 0.559 135 V N 0.887 120.326 119.914 -0.792 0.000 3.020 135 V HA 0.204 4.324 4.120 0.000 0.000 0.275 135 V C -0.324 175.172 176.094 -0.998 0.000 0.868 135 V CA -0.799 60.601 62.300 -1.500 0.000 1.087 135 V CB 0.837 32.308 31.823 -0.587 0.000 0.954 135 V HN 0.684 nan 8.190 nan 0.000 0.495 136 R N 3.420 123.389 120.500 -0.886 0.000 2.827 136 R HA 0.252 4.592 4.340 0.000 0.000 0.269 136 R C -0.994 175.337 176.300 0.052 0.000 1.048 136 R CA -1.345 54.684 56.100 -0.120 0.000 1.173 136 R CB 0.134 30.535 30.300 0.167 0.000 1.070 136 R HN 0.265 nan 8.270 nan 0.000 0.498 137 P HA -0.132 nan 4.420 nan 0.000 0.223 137 P C 0.756 178.148 177.300 0.153 0.000 1.144 137 P CA 1.534 64.700 63.100 0.110 0.000 0.783 137 P CB 0.111 31.858 31.700 0.078 0.000 0.771 138 G N -1.054 107.875 108.800 0.214 0.000 2.394 138 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 138 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 138 G C 1.092 176.042 174.900 0.083 0.000 1.165 138 G CA 0.298 45.430 45.100 0.053 0.000 0.784 138 G HN 0.054 nan 8.290 nan 0.000 0.535 139 Y N 0.389 120.678 120.300 -0.018 0.000 1.518 139 Y HA -0.399 4.151 4.550 0.000 0.000 0.122 139 Y C 2.825 178.708 175.900 -0.029 0.000 0.818 139 Y CA 2.375 60.464 58.100 -0.018 0.000 0.598 139 Y CB -0.973 37.485 38.460 -0.003 0.000 0.594 139 Y HN 0.096 nan 8.280 nan 0.000 0.706 140 R N 0.087 120.683 120.500 0.159 0.000 2.234 140 R HA -0.310 4.030 4.340 0.000 0.000 0.262 140 R C 1.958 178.263 176.300 0.009 0.000 1.150 140 R CA 2.588 58.727 56.100 0.066 0.000 0.981 140 R CB -0.913 29.419 30.300 0.053 0.000 0.899 140 R HN 0.388 nan 8.270 nan 0.000 0.458 141 V N 0.611 120.517 119.914 -0.014 0.000 2.311 141 V HA -0.373 3.747 4.120 0.000 0.000 0.256 141 V C 2.499 178.565 176.094 -0.048 0.000 1.077 141 V CA 2.146 64.420 62.300 -0.042 0.000 1.067 141 V CB -1.037 30.741 31.823 -0.076 0.000 0.659 141 V HN 0.596 nan 8.190 nan 0.000 0.451 142 A N -0.681 122.101 122.820 -0.064 0.000 2.042 142 A HA -0.304 4.016 4.320 0.000 0.000 0.222 142 A C 2.257 179.812 177.584 -0.048 0.000 1.167 142 A CA 2.286 54.280 52.037 -0.072 0.000 0.649 142 A CB -0.490 18.445 19.000 -0.108 0.000 0.809 142 A HN 0.635 nan 8.150 nan 0.000 0.457 143 K N -0.986 119.395 120.400 -0.030 0.000 2.305 143 K HA 0.053 4.373 4.320 0.000 0.000 0.199 143 K C 0.278 176.866 176.600 -0.021 0.000 1.047 143 K CA -0.069 56.205 56.287 -0.021 0.000 0.976 143 K CB 0.115 32.610 32.500 -0.008 0.000 0.765 143 K HN 0.272 nan 8.250 nan 0.000 0.474 144 R N 1.977 122.463 120.500 -0.023 0.000 2.502 144 R HA -0.053 4.287 4.340 0.000 0.000 0.292 144 R C 0.493 176.780 176.300 -0.022 0.000 0.998 144 R CA 0.300 56.387 56.100 -0.021 0.000 1.056 144 R CB 0.171 30.458 30.300 -0.023 0.000 0.939 144 R HN 0.120 nan 8.270 nan 0.000 0.411 145 D N 1.994 122.384 120.400 -0.018 0.000 2.219 145 D HA -0.093 4.547 4.640 0.000 0.000 0.205 145 D C 0.105 176.394 176.300 -0.018 0.000 0.970 145 D CA 1.366 55.356 54.000 -0.017 0.000 0.851 145 D CB 0.326 41.118 40.800 -0.014 0.000 0.943 145 D HN 0.316 nan 8.370 nan 0.000 0.488 146 K N -0.197 120.192 120.400 -0.018 0.000 2.123 146 K HA 0.442 4.762 4.320 0.000 0.000 0.248 146 K C 0.210 176.797 176.600 -0.022 0.000 0.969 146 K CA -0.444 55.832 56.287 -0.018 0.000 0.882 146 K CB 1.855 34.346 32.500 -0.015 0.000 1.080 146 K HN -0.138 nan 8.250 nan 0.000 0.441 147 A N 1.463 124.269 122.820 -0.022 0.000 2.596 147 A HA -0.189 4.131 4.320 0.000 0.000 0.309 147 A C 0.265 177.829 177.584 -0.033 0.000 1.501 147 A CA 1.248 53.270 52.037 -0.026 0.000 0.888 147 A CB -2.116 16.869 19.000 -0.025 0.000 0.983 147 A HN 0.654 nan 8.150 nan 0.000 0.432 148 S N 0.741 116.421 115.700 -0.033 0.000 3.106 148 S HA 0.188 4.658 4.470 0.000 0.000 0.304 148 S C 0.438 175.009 174.600 -0.049 0.000 1.118 148 S CA -0.321 57.855 58.200 -0.041 0.000 1.403 148 S CB -0.177 63.000 63.200 -0.038 0.000 1.555 148 S HN 0.488 nan 8.310 nan 0.000 0.584 149 R N 2.560 123.025 120.500 -0.058 0.000 2.486 149 R HA -0.010 4.330 4.340 0.000 0.000 0.303 149 R C 0.955 177.210 176.300 -0.076 0.000 0.958 149 R CA 0.485 56.545 56.100 -0.068 0.000 1.077 149 R CB -0.005 30.242 30.300 -0.089 0.000 0.921 149 R HN 0.887 nan 8.270 nan 0.000 0.406 150 S N 3.470 119.131 115.700 -0.065 0.000 3.170 150 S HA -0.038 4.432 4.470 0.000 0.000 0.252 150 S C 0.868 175.418 174.600 -0.083 0.000 1.047 150 S CA -0.205 57.956 58.200 -0.066 0.000 1.194 150 S CB -1.081 62.089 63.200 -0.050 0.000 0.916 150 S HN 0.659 nan 8.310 nan 0.000 0.506 151 I N 0.783 121.287 120.570 -0.110 0.000 6.382 151 I HA -0.132 4.038 4.170 0.000 0.000 0.126 151 I C -2.038 174.020 176.117 -0.098 0.000 1.458 151 I CA -0.229 60.987 61.300 -0.140 0.000 2.495 151 I CB -1.092 36.798 38.000 -0.183 0.000 2.764 151 I HN 0.343 nan 8.210 nan 0.000 0.289 152 P HA 0.003 nan 4.420 nan 0.000 0.260 152 P C 0.991 178.332 177.300 0.068 0.000 1.207 152 P CA 0.100 63.205 63.100 0.008 0.000 0.780 152 P CB 0.330 32.055 31.700 0.042 0.000 0.789 153 T N 0.454 115.030 114.554 0.035 0.000 3.423 153 T HA -0.108 4.242 4.350 0.000 0.000 0.266 153 T C 1.115 175.860 174.700 0.075 0.000 1.208 153 T CA 0.833 62.956 62.100 0.039 0.000 1.017 153 T CB -0.547 68.332 68.868 0.019 0.000 0.916 153 T HN 0.431 nan 8.240 nan 0.000 0.572 154 K N -0.848 119.630 120.400 0.130 0.000 2.367 154 K HA 0.162 4.482 4.320 0.000 0.000 0.195 154 K C 1.360 177.990 176.600 0.049 0.000 1.060 154 K CA 0.127 56.465 56.287 0.084 0.000 1.022 154 K CB 0.333 32.862 32.500 0.048 0.000 0.894 154 K HN 0.432 nan 8.250 nan 0.000 0.540 155 H N -0.129 118.966 119.070 0.042 0.000 2.406 155 H HA 0.111 4.667 4.556 -0.000 0.000 0.304 155 H C 0.927 176.335 175.328 0.132 0.000 1.042 155 H CA 0.153 56.243 56.048 0.069 0.000 1.360 155 H CB 0.146 29.943 29.762 0.059 0.000 1.448 155 H HN -0.056 nan 8.280 nan 0.000 0.553 156 R N 0.000 120.665 120.500 0.276 0.000 2.786 156 R HA 0.000 4.340 4.340 0.000 0.000 0.208 156 R CA 0.000 56.320 56.100 0.367 0.000 0.921 156 R CB 0.000 30.316 30.300 0.027 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535