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 1hml_1_A DATA FIRST_RESID 1 DATA SEQUENCE KQFTKcELSQ LLKDIDGYGG IALPELIcTM FHTSGYDTQA IVENNESTEY DATA SEQUENCE GLFQISNKLW cKSSQVPQSR NIcDIScDKF LDDDITDDIM cAKKILDIKG DATA SEQUENCE IDYWLAHKAL cTEKLEQWLc EKL 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.362 176.600 -0.397 0.000 0.988 1 K CA 0.000 56.106 56.287 -0.302 0.000 0.838 1 K CB 0.000 32.235 32.500 -0.441 0.000 1.064 2 Q N 4.868 124.481 119.800 -0.312 0.000 2.368 2 Q HA 0.428 4.764 4.340 -0.007 0.000 0.263 2 Q C -1.163 174.729 176.000 -0.179 0.000 1.009 2 Q CA -0.743 54.951 55.803 -0.182 0.000 0.818 2 Q CB 0.553 29.271 28.738 -0.033 0.000 1.239 2 Q HN 0.461 nan 8.270 nan 0.000 0.464 3 F N 0.926 120.925 119.950 0.081 0.000 2.378 3 F HA 0.294 4.817 4.527 -0.008 0.000 0.319 3 F C 1.297 177.116 175.800 0.031 0.000 1.155 3 F CA -0.328 57.677 58.000 0.009 0.000 1.157 3 F CB 0.850 39.792 39.000 -0.097 0.000 1.252 3 F HN 0.470 nan 8.300 nan 0.000 0.550 4 T N -2.183 112.476 114.554 0.175 0.000 2.881 4 T HA 0.259 4.605 4.350 -0.007 0.000 0.278 4 T C 1.080 175.693 174.700 -0.144 0.000 0.982 4 T CA -0.865 61.291 62.100 0.093 0.000 0.989 4 T CB 1.411 70.321 68.868 0.070 0.000 1.058 4 T HN 0.690 nan 8.240 nan 0.000 0.529 5 K N -0.412 119.926 120.400 -0.104 0.000 2.020 5 K HA -0.149 4.167 4.320 -0.007 0.000 0.212 5 K C 2.183 178.675 176.600 -0.181 0.000 1.050 5 K CA 1.980 58.147 56.287 -0.200 0.000 0.929 5 K CB -0.634 31.895 32.500 0.047 0.000 0.714 5 K HN 0.735 nan 8.250 nan 0.000 0.443 6 c N 0.686 119.233 118.600 -0.089 0.000 2.435 6 c HA -0.022 4.544 4.570 -0.007 0.000 0.279 6 c C 2.518 176.554 174.090 -0.089 0.000 1.321 6 c CA 0.557 56.842 56.329 -0.073 0.000 1.752 6 c CB -0.665 41.822 42.510 -0.038 0.000 1.959 6 c HN 0.641 nan 8.230 nan 0.000 0.500 7 E N 0.561 120.715 120.200 -0.076 0.000 2.038 7 E HA -0.251 4.095 4.350 -0.007 0.000 0.195 7 E C 2.035 178.522 176.600 -0.189 0.000 1.000 7 E CA 1.229 57.595 56.400 -0.055 0.000 0.803 7 E CB -0.207 29.535 29.700 0.071 0.000 0.750 7 E HN 0.474 nan 8.360 nan 0.000 0.448 8 L N 0.652 121.681 121.223 -0.324 0.000 2.083 8 L HA -0.134 4.201 4.340 -0.007 0.000 0.209 8 L C 2.285 178.960 176.870 -0.326 0.000 1.083 8 L CA 1.709 56.240 54.840 -0.514 0.000 0.752 8 L CB -0.545 41.129 42.059 -0.642 0.000 0.899 8 L HN 0.014 nan 8.230 nan 0.000 0.433 9 S N -0.693 114.870 115.700 -0.229 0.000 2.370 9 S HA -0.272 4.194 4.470 -0.007 0.000 0.226 9 S C 1.870 176.400 174.600 -0.116 0.000 1.033 9 S CA 1.691 59.807 58.200 -0.139 0.000 1.011 9 S CB -0.268 62.882 63.200 -0.084 0.000 0.852 9 S HN 0.594 nan 8.310 nan 0.000 0.457 10 Q N 0.340 120.072 119.800 -0.113 0.000 2.084 10 Q HA -0.013 4.323 4.340 -0.007 0.000 0.202 10 Q C 2.162 178.104 176.000 -0.098 0.000 0.978 10 Q CA 1.117 56.869 55.803 -0.084 0.000 0.844 10 Q CB -0.313 28.386 28.738 -0.065 0.000 0.898 10 Q HN 0.478 nan 8.270 nan 0.000 0.426 11 L N -0.012 121.121 121.223 -0.151 0.000 2.201 11 L HA -0.138 4.198 4.340 -0.007 0.000 0.212 11 L C 1.662 178.454 176.870 -0.130 0.000 1.105 11 L CA 0.784 55.530 54.840 -0.157 0.000 0.775 11 L CB -0.091 41.806 42.059 -0.270 0.000 0.913 11 L HN 0.233 nan 8.230 nan 0.000 0.440 12 L N -1.173 119.970 121.223 -0.134 0.000 2.667 12 L HA 0.076 4.412 4.340 -0.007 0.000 0.232 12 L C 1.951 178.782 176.870 -0.065 0.000 1.138 12 L CA -0.264 54.520 54.840 -0.094 0.000 0.921 12 L CB -0.038 41.963 42.059 -0.097 0.000 1.180 12 L HN 0.030 nan 8.230 nan 0.000 0.487 13 K N 1.094 121.459 120.400 -0.059 0.000 2.089 13 K HA -0.213 4.103 4.320 -0.007 0.000 0.210 13 K C 1.479 178.066 176.600 -0.021 0.000 1.048 13 K CA 1.660 57.926 56.287 -0.036 0.000 0.926 13 K CB -0.069 32.412 32.500 -0.032 0.000 0.714 13 K HN 0.196 nan 8.250 nan 0.000 0.448 14 D N -0.259 120.127 120.400 -0.023 0.000 2.378 14 D HA -0.097 4.538 4.640 -0.007 0.000 0.222 14 D C 1.444 177.745 176.300 0.003 0.000 0.980 14 D CA 0.642 54.637 54.000 -0.009 0.000 0.907 14 D CB 0.114 40.905 40.800 -0.014 0.000 0.899 14 D HN 0.311 nan 8.370 nan 0.000 0.527 15 I N 0.569 121.132 120.570 -0.013 0.000 3.728 15 I HA -0.082 4.084 4.170 -0.007 0.000 0.307 15 I C 0.165 176.310 176.117 0.047 0.000 1.276 15 I CA -0.135 61.164 61.300 -0.002 0.000 1.285 15 I CB 0.395 38.353 38.000 -0.070 0.000 1.038 15 I HN -0.262 nan 8.210 nan 0.000 0.445 16 D N 0.851 121.267 120.400 0.028 0.000 2.531 16 D HA 0.117 4.753 4.640 -0.007 0.000 0.239 16 D C 1.209 177.537 176.300 0.047 0.000 1.144 16 D CA 1.569 55.587 54.000 0.030 0.000 0.869 16 D CB 0.485 41.295 40.800 0.017 0.000 1.160 16 D HN 0.436 nan 8.370 nan 0.000 0.484 17 G N 3.116 111.942 108.800 0.043 0.000 2.199 17 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.254 17 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.254 17 G C 0.299 175.218 174.900 0.032 0.000 0.982 17 G CA 0.269 45.387 45.100 0.030 0.000 0.632 17 G HN 0.636 nan 8.290 nan 0.000 0.529 18 Y N 1.632 121.911 120.300 -0.036 0.000 2.729 18 Y HA 0.331 4.877 4.550 -0.008 0.000 0.331 18 Y C 1.509 177.384 175.900 -0.042 0.000 1.208 18 Y CA 1.358 59.434 58.100 -0.040 0.000 1.521 18 Y CB 0.326 38.755 38.460 -0.053 0.000 1.233 18 Y HN 1.403 nan 8.280 nan 0.000 0.539 19 G N 3.905 112.477 108.800 -0.381 0.000 2.221 19 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.265 19 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.265 19 G C 0.937 175.788 174.900 -0.081 0.000 1.041 19 G CA 0.586 45.565 45.100 -0.201 0.000 0.807 19 G HN 2.056 nan 8.290 nan 0.000 0.502 20 G N -1.972 106.783 108.800 -0.076 0.000 2.166 20 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.260 20 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.260 20 G C 0.337 175.230 174.900 -0.012 0.000 0.986 20 G CA 0.672 45.751 45.100 -0.035 0.000 0.683 20 G HN 1.370 nan 8.290 nan 0.000 0.527 21 I N 1.712 122.278 120.570 -0.007 0.000 2.315 21 I HA 0.648 4.814 4.170 -0.007 0.000 0.291 21 I C 0.844 176.968 176.117 0.012 0.000 1.006 21 I CA -0.289 61.005 61.300 -0.011 0.000 1.265 21 I CB 1.287 39.263 38.000 -0.040 0.000 1.387 21 I HN 0.399 nan 8.210 nan 0.000 0.475 22 A N 5.818 128.654 122.820 0.027 0.000 2.388 22 A HA 0.255 4.571 4.320 -0.007 0.000 0.257 22 A C 1.101 178.698 177.584 0.022 0.000 1.095 22 A CA -0.351 51.705 52.037 0.032 0.000 0.791 22 A CB 0.281 19.311 19.000 0.049 0.000 1.029 22 A HN 0.844 nan 8.150 nan 0.000 0.489 23 L N 3.428 124.662 121.223 0.018 0.000 2.013 23 L HA -0.075 4.260 4.340 -0.007 0.000 0.212 23 L C -0.836 176.042 176.870 0.012 0.000 1.073 23 L CA 2.664 57.507 54.840 0.004 0.000 0.753 23 L CB -1.187 40.874 42.059 0.003 0.000 0.890 23 L HN 0.542 nan 8.230 nan 0.000 0.432 24 P HA -0.159 nan 4.420 nan 0.000 0.216 24 P C 1.303 178.609 177.300 0.010 0.000 1.150 24 P CA 1.520 64.678 63.100 0.097 0.000 0.837 24 P CB -0.036 31.756 31.700 0.152 0.000 0.786 25 E N -0.740 119.469 120.200 0.015 0.000 2.077 25 E HA -0.136 4.210 4.350 -0.007 0.000 0.193 25 E C 1.893 178.467 176.600 -0.042 0.000 0.989 25 E CA 0.668 57.073 56.400 0.009 0.000 0.800 25 E CB -0.589 29.205 29.700 0.158 0.000 0.746 25 E HN 0.148 nan 8.360 nan 0.000 0.452 26 L N 1.120 122.306 121.223 -0.062 0.000 2.093 26 L HA -0.146 4.190 4.340 -0.007 0.000 0.208 26 L C 2.138 178.914 176.870 -0.156 0.000 1.085 26 L CA 1.056 55.817 54.840 -0.132 0.000 0.755 26 L CB -0.333 41.652 42.059 -0.123 0.000 0.904 26 L HN 0.186 nan 8.230 nan 0.000 0.435 27 I N -0.351 120.148 120.570 -0.119 0.000 2.179 27 I HA -0.325 3.840 4.170 -0.007 0.000 0.242 27 I C 3.021 179.006 176.117 -0.219 0.000 1.088 27 I CA 1.188 62.449 61.300 -0.064 0.000 1.357 27 I CB -1.727 36.299 38.000 0.043 0.000 1.051 27 I HN 0.434 nan 8.210 nan 0.000 0.409 28 c N 1.013 119.217 118.600 -0.659 0.000 2.413 28 c HA -0.208 4.357 4.570 -0.007 0.000 0.276 28 c C 3.072 176.862 174.090 -0.500 0.000 1.248 28 c CA 1.951 57.463 56.329 -1.362 0.000 1.742 28 c CB -1.088 40.492 42.510 -1.550 0.000 2.017 28 c HN 0.528 nan 8.230 nan 0.000 0.481 29 T N 1.240 115.641 114.554 -0.256 0.000 2.684 29 T HA -0.159 4.187 4.350 -0.007 0.000 0.267 29 T C 1.799 176.424 174.700 -0.124 0.000 1.036 29 T CA 1.986 64.025 62.100 -0.101 0.000 1.148 29 T CB -0.274 68.524 68.868 -0.116 0.000 0.863 29 T HN 0.412 nan 8.240 nan 0.000 0.436 30 M N 0.422 119.917 119.600 -0.175 0.000 2.229 30 M HA 0.124 4.599 4.480 -0.007 0.000 0.264 30 M C 1.962 178.155 176.300 -0.179 0.000 1.063 30 M CA 0.766 55.976 55.300 -0.150 0.000 1.114 30 M CB -1.429 31.086 32.600 -0.142 0.000 1.387 30 M HN 0.260 nan 8.290 nan 0.000 0.420 31 F N 1.291 121.018 119.950 -0.372 0.000 2.069 31 F HA -0.238 4.285 4.527 -0.006 0.000 0.298 31 F C 2.455 177.973 175.800 -0.470 0.000 1.113 31 F CA 1.900 59.471 58.000 -0.714 0.000 1.214 31 F CB -0.540 38.075 39.000 -0.642 0.000 0.978 31 F HN 0.268 nan 8.300 nan 0.000 0.474 32 H N -0.988 117.888 119.070 -0.322 0.000 2.546 32 H HA 0.017 4.570 4.556 -0.005 0.000 0.277 32 H C 1.954 177.151 175.328 -0.219 0.000 1.004 32 H CA 1.425 57.306 56.048 -0.279 0.000 1.231 32 H CB -0.401 29.330 29.762 -0.051 0.000 1.382 32 H HN 0.329 nan 8.280 nan 0.000 0.580 33 T N -0.529 113.971 114.554 -0.089 0.000 2.953 33 T HA -0.042 4.303 4.350 -0.007 0.000 0.247 33 T C 1.916 176.575 174.700 -0.069 0.000 1.029 33 T CA 1.317 63.411 62.100 -0.011 0.000 1.144 33 T CB 0.183 69.116 68.868 0.107 0.000 0.870 33 T HN 0.449 nan 8.240 nan 0.000 0.446 34 S N -0.736 114.872 115.700 -0.153 0.000 2.817 34 S HA 0.439 4.905 4.470 -0.007 0.000 0.262 34 S C 1.479 175.945 174.600 -0.222 0.000 1.051 34 S CA 0.517 58.640 58.200 -0.129 0.000 1.185 34 S CB 0.373 63.544 63.200 -0.049 0.000 1.152 34 S HN 0.660 nan 8.310 nan 0.000 0.653 35 G N 1.471 109.999 108.800 -0.453 0.000 2.225 35 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.267 35 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.267 35 G C 0.284 174.973 174.900 -0.352 0.000 1.024 35 G CA 0.197 44.923 45.100 -0.623 0.000 0.784 35 G HN 0.948 nan 8.290 nan 0.000 0.507 36 Y N -2.680 117.604 120.300 -0.027 0.000 4.490 36 Y HA -0.170 4.377 4.550 -0.005 0.000 0.233 36 Y C 0.705 176.659 175.900 0.089 0.000 1.101 36 Y CA 0.285 58.431 58.100 0.078 0.000 2.010 36 Y CB -2.247 36.326 38.460 0.189 0.000 1.622 36 Y HN 0.544 nan 8.280 nan 0.000 0.675 37 D N 0.623 121.088 120.400 0.108 0.000 2.317 37 D HA 0.315 4.951 4.640 -0.007 0.000 0.234 37 D C 1.280 177.615 176.300 0.059 0.000 1.112 37 D CA 0.548 54.575 54.000 0.045 0.000 0.840 37 D CB 1.209 42.011 40.800 0.003 0.000 1.078 37 D HN 0.268 nan 8.370 nan 0.000 0.486 38 T N 0.889 115.469 114.554 0.042 0.000 3.007 38 T HA -0.136 4.210 4.350 -0.007 0.000 0.270 38 T C 1.146 175.909 174.700 0.105 0.000 1.107 38 T CA 1.020 63.179 62.100 0.098 0.000 1.118 38 T CB -0.014 68.907 68.868 0.089 0.000 0.889 38 T HN 0.445 nan 8.240 nan 0.000 0.506 39 Q N 0.678 120.517 119.800 0.065 0.000 2.247 39 Q HA 0.517 4.853 4.340 -0.007 0.000 0.204 39 Q C 0.588 176.638 176.000 0.084 0.000 0.872 39 Q CA -0.374 55.477 55.803 0.080 0.000 0.951 39 Q CB 0.465 29.230 28.738 0.046 0.000 1.099 39 Q HN 0.646 nan 8.270 nan 0.000 0.501 40 A N 1.588 124.453 122.820 0.074 0.000 2.520 40 A HA 0.304 4.620 4.320 -0.007 0.000 0.245 40 A C -0.199 177.427 177.584 0.071 0.000 1.072 40 A CA 0.315 52.383 52.037 0.052 0.000 0.761 40 A CB 0.011 19.028 19.000 0.028 0.000 1.004 40 A HN 0.340 nan 8.150 nan 0.000 0.499 41 I N 3.114 123.700 120.570 0.027 0.000 2.478 41 I HA 0.324 4.490 4.170 -0.007 0.000 0.287 41 I C -1.026 175.046 176.117 -0.074 0.000 1.042 41 I CA -0.625 60.657 61.300 -0.030 0.000 1.067 41 I CB 2.197 40.210 38.000 0.020 0.000 1.233 41 I HN 0.282 nan 8.210 nan 0.000 0.431 42 V N 5.559 125.395 119.914 -0.130 0.000 2.409 42 V HA 0.268 4.384 4.120 -0.007 0.000 0.290 42 V C -0.059 175.960 176.094 -0.124 0.000 1.017 42 V CA -0.714 61.527 62.300 -0.097 0.000 0.841 42 V CB 1.670 33.453 31.823 -0.067 0.000 1.003 42 V HN 0.670 nan 8.190 nan 0.000 0.426 43 E N 4.418 124.564 120.200 -0.090 0.000 2.257 43 E HA 0.249 4.595 4.350 -0.007 0.000 0.278 43 E C -0.246 176.322 176.600 -0.053 0.000 1.049 43 E CA -0.115 56.241 56.400 -0.074 0.000 0.876 43 E CB 0.864 30.538 29.700 -0.043 0.000 1.035 43 E HN 0.616 nan 8.360 nan 0.000 0.419 44 N N 1.874 120.545 118.700 -0.049 0.000 2.681 44 N HA 0.128 4.864 4.740 -0.007 0.000 0.311 44 N C 0.859 176.356 175.510 -0.021 0.000 1.303 44 N CA -0.515 52.515 53.050 -0.033 0.000 0.926 44 N CB 0.502 38.971 38.487 -0.031 0.000 1.136 44 N HN 0.402 nan 8.380 nan 0.000 0.592 45 N N 0.895 119.586 118.700 -0.014 0.000 2.003 45 N HA -0.199 4.537 4.740 -0.007 0.000 0.198 45 N C 0.521 176.030 175.510 -0.003 0.000 1.073 45 N CA 1.400 54.445 53.050 -0.008 0.000 0.875 45 N CB -0.035 38.449 38.487 -0.006 0.000 1.074 45 N HN 0.599 nan 8.380 nan 0.000 0.435 46 E N 0.882 121.084 120.200 0.003 0.000 2.736 46 E HA 0.141 4.487 4.350 -0.007 0.000 0.208 46 E C -0.849 175.763 176.600 0.019 0.000 0.996 46 E CA -0.295 56.111 56.400 0.010 0.000 1.104 46 E CB 0.167 29.873 29.700 0.009 0.000 1.111 46 E HN 0.287 nan 8.360 nan 0.000 0.455 47 S N -0.917 114.792 115.700 0.016 0.000 2.625 47 S HA 0.776 5.242 4.470 -0.007 0.000 0.271 47 S C -0.522 174.074 174.600 -0.007 0.000 1.161 47 S CA -0.659 57.559 58.200 0.030 0.000 0.820 47 S CB 1.925 65.149 63.200 0.041 0.000 1.137 47 S HN -0.004 nan 8.310 nan 0.000 0.470 48 T N 1.103 115.641 114.554 -0.026 0.000 2.916 48 T HA 0.549 4.895 4.350 -0.007 0.000 0.305 48 T C -1.486 173.027 174.700 -0.312 0.000 1.119 48 T CA -0.697 61.276 62.100 -0.211 0.000 1.008 48 T CB 1.805 70.482 68.868 -0.319 0.000 1.129 48 T HN 0.694 nan 8.240 nan 0.000 0.480 49 E N 1.049 121.035 120.200 -0.357 0.000 2.195 49 E HA 0.532 4.878 4.350 -0.007 0.000 0.271 49 E C -1.374 175.040 176.600 -0.311 0.000 0.923 49 E CA -0.736 55.556 56.400 -0.179 0.000 0.790 49 E CB 1.733 31.428 29.700 -0.008 0.000 1.155 49 E HN 0.528 nan 8.360 nan 0.000 0.402 50 Y N 0.261 120.689 120.300 0.212 0.000 2.462 50 Y HA 0.532 5.079 4.550 -0.004 0.000 0.346 50 Y C 0.783 176.823 175.900 0.233 0.000 0.976 50 Y CA -0.299 57.938 58.100 0.227 0.000 1.044 50 Y CB 2.192 40.837 38.460 0.308 0.000 1.230 50 Y HN 0.804 nan 8.280 nan 0.000 0.455 51 G N 1.093 110.107 108.800 0.357 0.000 2.750 51 G HA2 -0.295 3.660 3.960 -0.007 0.000 0.228 51 G HA3 -0.295 3.660 3.960 -0.007 0.000 0.228 51 G C 0.381 175.384 174.900 0.171 0.000 1.367 51 G CA -0.013 45.248 45.100 0.270 0.000 0.871 51 G HN 0.916 nan 8.290 nan 0.000 0.560 52 L N -1.012 120.275 121.223 0.108 0.000 2.043 52 L HA 0.078 4.413 4.340 -0.007 0.000 0.212 52 L C 2.390 179.166 176.870 -0.156 0.000 1.075 52 L CA 3.000 57.802 54.840 -0.063 0.000 0.752 52 L CB -0.451 41.491 42.059 -0.194 0.000 0.891 52 L HN 0.537 nan 8.230 nan 0.000 0.432 53 F N -0.874 119.144 119.950 0.113 0.000 2.765 53 F HA 0.187 4.708 4.527 -0.009 0.000 0.302 53 F C 0.856 176.896 175.800 0.399 0.000 1.111 53 F CA -0.316 57.822 58.000 0.230 0.000 1.359 53 F CB -0.129 38.962 39.000 0.152 0.000 1.097 53 F HN 0.029 nan 8.300 nan 0.000 0.577 54 Q N 1.030 121.051 119.800 0.369 0.000 2.453 54 Q HA -0.206 4.130 4.340 -0.007 0.000 0.330 54 Q C -0.367 175.833 176.000 0.333 0.000 1.417 54 Q CA 0.601 56.579 55.803 0.292 0.000 0.902 54 Q CB -1.929 26.936 28.738 0.212 0.000 1.154 54 Q HN 0.468 nan 8.270 nan 0.000 0.395 55 I N 0.445 121.197 120.570 0.302 0.000 2.416 55 I HA 0.091 4.257 4.170 -0.007 0.000 0.288 55 I C 1.086 177.477 176.117 0.456 0.000 1.051 55 I CA 0.023 61.474 61.300 0.251 0.000 1.375 55 I CB 1.276 39.246 38.000 -0.050 0.000 1.407 55 I HN 0.101 nan 8.210 nan 0.000 0.516 56 S N 4.463 120.468 115.700 0.509 0.000 2.548 56 S HA 0.087 4.553 4.470 -0.007 0.000 0.277 56 S C 1.132 176.008 174.600 0.460 0.000 1.315 56 S CA -0.784 57.694 58.200 0.462 0.000 1.050 56 S CB 0.462 63.935 63.200 0.456 0.000 0.918 56 S HN 0.734 nan 8.310 nan 0.000 0.497 57 N N 3.837 122.774 118.700 0.394 0.000 2.461 57 N HA -0.022 4.714 4.740 -0.007 0.000 0.188 57 N C 1.030 176.641 175.510 0.168 0.000 1.134 57 N CA 0.319 53.561 53.050 0.320 0.000 0.878 57 N CB -0.155 38.565 38.487 0.388 0.000 0.972 57 N HN 0.573 nan 8.380 nan 0.000 0.456 58 K N -0.266 120.219 120.400 0.142 0.000 2.217 58 K HA 0.090 4.406 4.320 -0.007 0.000 0.202 58 K C 1.169 177.743 176.600 -0.044 0.000 1.051 58 K CA 0.846 57.164 56.287 0.052 0.000 0.952 58 K CB 0.073 32.607 32.500 0.058 0.000 0.736 58 K HN 0.242 nan 8.250 nan 0.000 0.453 59 L N -2.406 118.751 121.223 -0.111 0.000 3.048 59 L HA 0.280 4.615 4.340 -0.007 0.000 0.278 59 L C 0.427 176.986 176.870 -0.519 0.000 1.057 59 L CA 0.263 54.852 54.840 -0.420 0.000 1.073 59 L CB -0.032 41.585 42.059 -0.736 0.000 1.802 59 L HN 0.173 nan 8.230 nan 0.000 0.562 60 W N 0.210 121.544 121.300 0.056 0.000 2.630 60 W HA 0.308 4.961 4.660 -0.012 0.000 0.271 60 W C 1.073 177.663 176.519 0.117 0.000 1.244 60 W CA 0.516 57.894 57.345 0.056 0.000 1.353 60 W CB -0.117 29.345 29.460 0.002 0.000 1.080 60 W HN 0.243 nan 8.180 nan 0.000 0.594 61 c N -0.489 118.297 118.600 0.310 0.000 2.971 61 c HA 0.782 5.348 4.570 -0.007 0.000 0.310 61 c C -0.492 173.639 174.090 0.069 0.000 1.285 61 c CA -1.573 54.862 56.329 0.177 0.000 1.593 61 c CB 1.358 43.978 42.510 0.183 0.000 2.076 61 c HN -0.070 nan 8.230 nan 0.000 0.472 62 K N 1.378 121.768 120.400 -0.017 0.000 2.211 62 K HA 0.696 5.011 4.320 -0.007 0.000 0.275 62 K C -0.359 176.207 176.600 -0.056 0.000 1.024 62 K CA 0.261 56.531 56.287 -0.028 0.000 0.887 62 K CB 0.932 33.408 32.500 -0.041 0.000 1.084 62 K HN 1.047 nan 8.250 nan 0.000 0.463 63 S N 1.945 117.640 115.700 -0.009 0.000 2.549 63 S HA 0.306 4.772 4.470 -0.007 0.000 0.280 63 S C 0.562 175.175 174.600 0.023 0.000 1.109 63 S CA -0.172 58.029 58.200 0.002 0.000 0.905 63 S CB 1.035 64.291 63.200 0.093 0.000 1.081 63 S HN 0.628 nan 8.310 nan 0.000 0.477 64 S N 2.629 118.341 115.700 0.020 0.000 2.474 64 S HA -0.141 4.325 4.470 -0.007 0.000 0.235 64 S C 1.616 176.237 174.600 0.035 0.000 0.997 64 S CA 1.175 59.387 58.200 0.020 0.000 0.949 64 S CB -0.505 62.704 63.200 0.015 0.000 0.766 64 S HN 0.807 nan 8.310 nan 0.000 0.517 65 Q N 0.834 120.670 119.800 0.059 0.000 2.167 65 Q HA 0.004 4.339 4.340 -0.007 0.000 0.202 65 Q C -0.232 175.797 176.000 0.049 0.000 0.970 65 Q CA 1.066 56.905 55.803 0.061 0.000 0.855 65 Q CB 0.169 28.961 28.738 0.090 0.000 0.911 65 Q HN 0.496 nan 8.270 nan 0.000 0.438 66 V N 3.000 122.945 119.914 0.052 0.000 2.315 66 V HA 0.179 4.295 4.120 -0.007 0.000 0.265 66 V C -1.892 174.215 176.094 0.021 0.000 1.019 66 V CA -0.946 61.376 62.300 0.036 0.000 0.824 66 V CB 1.176 33.028 31.823 0.048 0.000 1.072 66 V HN 0.243 nan 8.190 nan 0.000 0.448 67 P HA -0.191 nan 4.420 nan 0.000 0.222 67 P C 1.183 178.480 177.300 -0.005 0.000 1.147 67 P CA 1.054 64.156 63.100 0.003 0.000 0.790 67 P CB 0.382 32.084 31.700 0.002 0.000 0.780 68 Q N -0.162 119.634 119.800 -0.006 0.000 2.444 68 Q HA 0.053 4.388 4.340 -0.007 0.000 0.206 68 Q C 0.654 176.639 176.000 -0.026 0.000 0.948 68 Q CA 0.165 55.959 55.803 -0.016 0.000 0.946 68 Q CB -0.627 28.101 28.738 -0.015 0.000 1.027 68 Q HN 0.027 nan 8.270 nan 0.000 0.513 69 S N 0.914 116.601 115.700 -0.022 0.000 2.552 69 S HA 0.063 4.528 4.470 -0.007 0.000 0.289 69 S C 0.950 175.515 174.600 -0.058 0.000 1.304 69 S CA -0.271 57.906 58.200 -0.038 0.000 1.063 69 S CB 0.678 63.870 63.200 -0.012 0.000 0.848 69 S HN 0.443 nan 8.310 nan 0.000 0.499 70 R N 2.645 123.085 120.500 -0.100 0.000 2.235 70 R HA -0.028 4.308 4.340 -0.007 0.000 0.213 70 R C 0.569 176.814 176.300 -0.091 0.000 1.059 70 R CA 0.667 56.702 56.100 -0.108 0.000 0.997 70 R CB -0.408 29.794 30.300 -0.163 0.000 0.884 70 R HN 0.852 nan 8.270 nan 0.000 0.462 71 N N 0.869 119.521 118.700 -0.081 0.000 2.696 71 N HA -0.201 4.535 4.740 -0.007 0.000 0.256 71 N C 0.282 175.788 175.510 -0.008 0.000 1.031 71 N CA 0.274 53.311 53.050 -0.022 0.000 0.730 71 N CB -1.226 37.253 38.487 -0.014 0.000 0.894 71 N HN 0.298 nan 8.380 nan 0.000 0.544 72 I N -1.044 119.499 120.570 -0.044 0.000 2.264 72 I HA -0.314 3.852 4.170 -0.007 0.000 0.248 72 I C 2.014 178.212 176.117 0.135 0.000 1.111 72 I CA 1.321 62.626 61.300 0.009 0.000 1.382 72 I CB -0.279 37.651 38.000 -0.116 0.000 1.060 72 I HN 0.476 nan 8.210 nan 0.000 0.418 73 c N 0.286 119.017 118.600 0.219 0.000 2.576 73 c HA 0.024 4.590 4.570 -0.007 0.000 0.267 73 c C 1.010 175.173 174.090 0.122 0.000 1.364 73 c CA -0.310 56.143 56.329 0.207 0.000 1.723 73 c CB -1.663 41.034 42.510 0.312 0.000 1.778 73 c HN 0.600 nan 8.230 nan 0.000 0.572 74 D N 0.358 120.803 120.400 0.076 0.000 2.737 74 D HA -0.200 4.435 4.640 -0.007 0.000 0.238 74 D C -0.499 175.802 176.300 0.002 0.000 1.157 74 D CA 0.658 54.674 54.000 0.028 0.000 0.694 74 D CB -0.998 39.817 40.800 0.024 0.000 1.021 74 D HN 0.634 nan 8.370 nan 0.000 0.420 75 I N -0.095 120.458 120.570 -0.028 0.000 2.828 75 I HA 0.287 4.453 4.170 -0.007 0.000 0.295 75 I C -0.501 175.502 176.117 -0.190 0.000 1.459 75 I CA -0.532 60.700 61.300 -0.113 0.000 1.015 75 I CB 1.596 39.512 38.000 -0.141 0.000 1.345 75 I HN 0.112 nan 8.210 nan 0.000 0.449 76 S N 3.888 119.455 115.700 -0.221 0.000 2.576 76 S HA 0.136 4.601 4.470 -0.007 0.000 0.276 76 S C 0.959 175.300 174.600 -0.431 0.000 1.339 76 S CA -0.723 57.330 58.200 -0.245 0.000 1.039 76 S CB 1.144 64.234 63.200 -0.183 0.000 0.902 76 S HN 0.765 nan 8.310 nan 0.000 0.516 77 c N 1.650 119.991 118.600 -0.433 0.000 2.422 77 c HA -0.077 4.489 4.570 -0.007 0.000 0.286 77 c C 2.470 176.194 174.090 -0.609 0.000 1.412 77 c CA 0.580 56.523 56.329 -0.645 0.000 1.786 77 c CB -1.573 40.383 42.510 -0.924 0.000 1.835 77 c HN 1.022 nan 8.230 nan 0.000 0.533 78 D N 0.977 121.132 120.400 -0.408 0.000 2.218 78 D HA -0.176 4.460 4.640 -0.007 0.000 0.204 78 D C 1.458 177.644 176.300 -0.190 0.000 0.976 78 D CA 0.929 54.784 54.000 -0.240 0.000 0.853 78 D CB -0.405 40.307 40.800 -0.147 0.000 0.939 78 D HN 0.333 nan 8.370 nan 0.000 0.481 79 K N 0.040 120.254 120.400 -0.310 0.000 2.442 79 K HA -0.046 4.270 4.320 -0.007 0.000 0.198 79 K C 1.088 177.656 176.600 -0.053 0.000 1.042 79 K CA 0.248 56.398 56.287 -0.228 0.000 0.958 79 K CB -0.350 31.959 32.500 -0.319 0.000 0.766 79 K HN 0.301 nan 8.250 nan 0.000 0.474 80 F N -0.153 119.813 119.950 0.027 0.000 2.693 80 F HA 0.193 4.715 4.527 -0.007 0.000 0.303 80 F C 1.405 177.282 175.800 0.129 0.000 1.097 80 F CA -0.098 57.965 58.000 0.106 0.000 1.330 80 F CB -0.222 38.869 39.000 0.152 0.000 1.067 80 F HN -0.149 nan 8.300 nan 0.000 0.565 81 L N -0.555 120.801 121.223 0.222 0.000 2.858 81 L HA 0.170 4.506 4.340 -0.007 0.000 0.251 81 L C 0.305 177.246 176.870 0.119 0.000 1.149 81 L CA -0.268 54.678 54.840 0.175 0.000 0.955 81 L CB -0.121 42.024 42.059 0.143 0.000 1.289 81 L HN -0.033 nan 8.230 nan 0.000 0.542 82 D N -1.971 118.498 120.400 0.115 0.000 2.511 82 D HA 0.053 4.689 4.640 -0.007 0.000 0.276 82 D C 0.393 176.751 176.300 0.096 0.000 1.220 82 D CA -0.458 53.592 54.000 0.083 0.000 1.077 82 D CB 0.632 41.468 40.800 0.061 0.000 1.126 82 D HN -0.243 nan 8.370 nan 0.000 0.583 83 D N -1.550 118.894 120.400 0.074 0.000 2.347 83 D HA 0.005 4.640 4.640 -0.007 0.000 0.213 83 D C -0.402 175.977 176.300 0.133 0.000 0.985 83 D CA 0.523 54.569 54.000 0.077 0.000 0.879 83 D CB -0.162 40.662 40.800 0.040 0.000 0.919 83 D HN 0.356 nan 8.370 nan 0.000 0.526 84 D N 0.534 121.010 120.400 0.127 0.000 2.380 84 D HA 0.060 4.696 4.640 -0.007 0.000 0.230 84 D C 1.217 177.621 176.300 0.175 0.000 1.154 84 D CA -0.403 53.678 54.000 0.135 0.000 0.859 84 D CB 0.436 41.295 40.800 0.097 0.000 1.045 84 D HN 0.142 nan 8.370 nan 0.000 0.495 85 I N 0.687 121.374 120.570 0.195 0.000 3.735 85 I HA 0.055 4.221 4.170 -0.007 0.000 0.310 85 I C 1.033 177.249 176.117 0.165 0.000 1.270 85 I CA -0.202 61.227 61.300 0.214 0.000 1.207 85 I CB -0.085 38.043 38.000 0.213 0.000 1.013 85 I HN 0.058 nan 8.210 nan 0.000 0.452 86 T N 2.191 116.815 114.554 0.118 0.000 2.708 86 T HA -0.178 4.167 4.350 -0.007 0.000 0.266 86 T C 1.500 176.247 174.700 0.078 0.000 1.037 86 T CA 2.269 64.412 62.100 0.072 0.000 1.146 86 T CB -0.385 68.514 68.868 0.052 0.000 0.865 86 T HN 0.699 nan 8.240 nan 0.000 0.435 87 D N 1.521 121.997 120.400 0.126 0.000 2.219 87 D HA -0.088 4.548 4.640 -0.007 0.000 0.205 87 D C 1.325 177.766 176.300 0.235 0.000 0.970 87 D CA 0.891 54.989 54.000 0.164 0.000 0.851 87 D CB -0.686 40.215 40.800 0.168 0.000 0.943 87 D HN 0.293 nan 8.370 nan 0.000 0.488 88 D N 0.553 121.098 120.400 0.243 0.000 2.097 88 D HA -0.065 4.571 4.640 -0.007 0.000 0.195 88 D C 2.141 178.298 176.300 -0.239 0.000 0.989 88 D CA 0.835 54.856 54.000 0.036 0.000 0.827 88 D CB -0.210 40.755 40.800 0.274 0.000 0.966 88 D HN 0.270 nan 8.370 nan 0.000 0.456 89 I N 0.349 120.852 120.570 -0.113 0.000 2.226 89 I HA -0.254 3.912 4.170 -0.007 0.000 0.245 89 I C 2.385 178.305 176.117 -0.328 0.000 1.100 89 I CA 0.804 61.923 61.300 -0.301 0.000 1.374 89 I CB -0.214 37.722 38.000 -0.107 0.000 1.057 89 I HN 0.079 nan 8.210 nan 0.000 0.413 90 M N -0.077 119.420 119.600 -0.173 0.000 2.117 90 M HA -0.292 4.184 4.480 -0.007 0.000 0.262 90 M C 2.627 178.831 176.300 -0.160 0.000 1.065 90 M CA 1.958 57.177 55.300 -0.135 0.000 1.114 90 M CB -0.277 32.304 32.600 -0.032 0.000 1.361 90 M HN 0.487 nan 8.290 nan 0.000 0.408 91 c N 0.547 119.053 118.600 -0.157 0.000 2.466 91 c HA 0.033 4.598 4.570 -0.007 0.000 0.278 91 c C 2.906 176.763 174.090 -0.388 0.000 1.288 91 c CA 1.126 57.349 56.329 -0.178 0.000 1.722 91 c CB -1.282 41.181 42.510 -0.078 0.000 2.017 91 c HN 0.690 nan 8.230 nan 0.000 0.488 92 A N 0.350 122.826 122.820 -0.572 0.000 1.940 92 A HA -0.211 4.104 4.320 -0.007 0.000 0.219 92 A C 2.228 179.575 177.584 -0.396 0.000 1.176 92 A CA 1.932 53.604 52.037 -0.608 0.000 0.631 92 A CB -0.613 17.662 19.000 -1.208 0.000 0.814 92 A HN 0.763 nan 8.150 nan 0.000 0.446 93 K N -0.651 119.500 120.400 -0.415 0.000 2.097 93 K HA -0.138 4.178 4.320 -0.007 0.000 0.206 93 K C 2.179 178.711 176.600 -0.113 0.000 1.049 93 K CA 1.570 57.638 56.287 -0.365 0.000 0.933 93 K CB -0.116 32.049 32.500 -0.560 0.000 0.717 93 K HN 0.495 nan 8.250 nan 0.000 0.442 94 K N 1.160 121.477 120.400 -0.139 0.000 2.097 94 K HA -0.065 4.251 4.320 -0.007 0.000 0.205 94 K C 1.934 178.458 176.600 -0.127 0.000 1.050 94 K CA 0.923 57.182 56.287 -0.047 0.000 0.938 94 K CB 0.049 32.553 32.500 0.007 0.000 0.718 94 K HN 0.038 nan 8.250 nan 0.000 0.442 95 I N 0.889 121.206 120.570 -0.422 0.000 2.252 95 I HA -0.291 3.875 4.170 -0.007 0.000 0.245 95 I C 2.093 178.057 176.117 -0.256 0.000 1.102 95 I CA 1.054 61.912 61.300 -0.736 0.000 1.385 95 I CB -0.194 37.048 38.000 -1.262 0.000 1.064 95 I HN 0.170 nan 8.210 nan 0.000 0.414 96 L N 0.311 121.494 121.223 -0.067 0.000 2.083 96 L HA -0.251 4.084 4.340 -0.007 0.000 0.209 96 L C 2.148 179.074 176.870 0.093 0.000 1.083 96 L CA 1.278 56.175 54.840 0.095 0.000 0.752 96 L CB -0.621 41.557 42.059 0.198 0.000 0.899 96 L HN 0.276 nan 8.230 nan 0.000 0.433 97 D N -0.031 120.432 120.400 0.106 0.000 2.097 97 D HA -0.120 4.515 4.640 -0.007 0.000 0.197 97 D C 2.233 178.573 176.300 0.068 0.000 0.984 97 D CA 1.375 55.427 54.000 0.086 0.000 0.826 97 D CB 0.065 40.928 40.800 0.105 0.000 0.973 97 D HN 0.318 nan 8.370 nan 0.000 0.460 98 I N -0.114 120.508 120.570 0.086 0.000 2.385 98 I HA -0.123 4.043 4.170 -0.007 0.000 0.244 98 I C 2.186 178.378 176.117 0.126 0.000 1.089 98 I CA 0.724 62.099 61.300 0.125 0.000 1.410 98 I CB 0.042 38.176 38.000 0.225 0.000 1.117 98 I HN -0.119 nan 8.210 nan 0.000 0.429 99 K N 0.986 121.463 120.400 0.128 0.000 2.141 99 K HA 0.281 4.597 4.320 -0.007 0.000 0.202 99 K C 0.643 177.292 176.600 0.081 0.000 1.045 99 K CA 1.147 57.509 56.287 0.125 0.000 0.971 99 K CB 0.182 32.785 32.500 0.171 0.000 0.795 99 K HN 0.374 nan 8.250 nan 0.000 0.459 100 G N -0.117 108.717 108.800 0.058 0.000 2.525 100 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.685 100 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.685 100 G C 0.199 175.189 174.900 0.151 0.000 1.290 100 G CA -0.325 44.826 45.100 0.085 0.000 0.915 100 G HN 0.217 nan 8.290 nan 0.000 0.548 101 I N 0.305 120.965 120.570 0.150 0.000 2.423 101 I HA -0.008 4.158 4.170 -0.007 0.000 0.254 101 I C 1.914 178.209 176.117 0.297 0.000 1.151 101 I CA 2.110 63.543 61.300 0.223 0.000 1.421 101 I CB -0.164 37.755 38.000 -0.135 0.000 1.079 101 I HN 0.477 nan 8.210 nan 0.000 0.431 102 D N -0.934 119.575 120.400 0.182 0.000 2.392 102 D HA -0.205 4.431 4.640 -0.007 0.000 0.228 102 D C 1.700 178.055 176.300 0.092 0.000 1.003 102 D CA 0.503 54.596 54.000 0.155 0.000 0.917 102 D CB -0.270 40.595 40.800 0.108 0.000 0.890 102 D HN 0.503 nan 8.370 nan 0.000 0.532 103 Y N 0.144 120.385 120.300 -0.100 0.000 2.274 103 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 103 Y C 0.390 176.048 175.900 -0.404 0.000 1.145 103 Y CA 0.833 58.701 58.100 -0.387 0.000 1.203 103 Y CB 0.092 38.009 38.460 -0.906 0.000 0.984 103 Y HN -0.064 nan 8.280 nan 0.000 0.533 104 W N 1.636 122.937 121.300 0.002 0.000 2.288 104 W HA 0.213 4.869 4.660 -0.006 0.000 0.325 104 W C 0.706 177.221 176.519 -0.006 0.000 1.019 104 W CA -0.989 56.334 57.345 -0.038 0.000 1.403 104 W CB 1.012 30.514 29.460 0.071 0.000 1.226 104 W HN 0.079 nan 8.180 nan 0.000 0.391 105 L N 4.600 125.876 121.223 0.089 0.000 2.127 105 L HA -0.207 4.128 4.340 -0.007 0.000 0.211 105 L C 2.255 179.173 176.870 0.080 0.000 1.089 105 L CA 2.509 57.385 54.840 0.059 0.000 0.757 105 L CB -0.660 41.393 42.059 -0.009 0.000 0.899 105 L HN 0.425 nan 8.230 nan 0.000 0.434 106 A N -1.608 121.278 122.820 0.109 0.000 2.019 106 A HA -0.275 4.041 4.320 -0.007 0.000 0.219 106 A C 2.318 179.931 177.584 0.049 0.000 1.164 106 A CA 1.622 53.689 52.037 0.051 0.000 0.644 106 A CB -1.010 18.045 19.000 0.093 0.000 0.805 106 A HN 0.734 nan 8.150 nan 0.000 0.449 107 H N -0.126 118.981 119.070 0.061 0.000 2.267 107 H HA -0.104 4.447 4.556 -0.009 0.000 0.297 107 H C 1.633 176.974 175.328 0.023 0.000 1.080 107 H CA 1.955 58.025 56.048 0.038 0.000 1.278 107 H CB 0.041 29.852 29.762 0.081 0.000 1.365 107 H HN 0.219 nan 8.280 nan 0.000 0.489 108 K N 0.580 120.966 120.400 -0.024 0.000 2.148 108 K HA 0.008 4.324 4.320 -0.007 0.000 0.204 108 K C 2.258 178.808 176.600 -0.082 0.000 1.050 108 K CA 0.882 57.127 56.287 -0.069 0.000 0.942 108 K CB -0.537 31.988 32.500 0.041 0.000 0.724 108 K HN 0.364 nan 8.250 nan 0.000 0.446 109 A N 0.504 123.286 122.820 -0.062 0.000 1.877 109 A HA -0.066 4.249 4.320 -0.007 0.000 0.216 109 A C 1.892 179.418 177.584 -0.096 0.000 1.186 109 A CA 1.368 53.362 52.037 -0.071 0.000 0.620 109 A CB -0.158 18.798 19.000 -0.073 0.000 0.822 109 A HN 0.258 nan 8.150 nan 0.000 0.443 110 L N -2.343 118.801 121.223 -0.133 0.000 3.217 110 L HA 0.139 4.475 4.340 -0.007 0.000 0.288 110 L C 0.313 177.151 176.870 -0.053 0.000 1.202 110 L CA -0.256 54.517 54.840 -0.110 0.000 1.027 110 L CB 0.971 42.872 42.059 -0.263 0.000 1.427 110 L HN 0.323 nan 8.230 nan 0.000 0.600 111 c N -0.056 118.457 118.600 -0.145 0.000 2.760 111 c HA 0.162 4.728 4.570 -0.007 0.000 0.293 111 c C 2.041 176.004 174.090 -0.211 0.000 1.383 111 c CA 0.250 56.479 56.329 -0.167 0.000 1.771 111 c CB -1.050 41.338 42.510 -0.202 0.000 2.353 111 c HN 0.534 nan 8.230 nan 0.000 0.578 112 T N -2.137 112.316 114.554 -0.168 0.000 3.054 112 T HA 0.183 4.529 4.350 -0.007 0.000 0.255 112 T C 0.199 174.893 174.700 -0.011 0.000 1.035 112 T CA 0.052 62.087 62.100 -0.107 0.000 0.941 112 T CB 0.129 68.925 68.868 -0.120 0.000 1.026 112 T HN 0.775 nan 8.240 nan 0.000 0.533 113 E N 0.368 120.583 120.200 0.024 0.000 2.458 113 E HA 0.488 4.834 4.350 -0.007 0.000 0.278 113 E C -1.164 175.501 176.600 0.108 0.000 1.004 113 E CA -1.450 54.983 56.400 0.055 0.000 0.823 113 E CB 0.829 30.549 29.700 0.034 0.000 1.396 113 E HN -0.040 nan 8.360 nan 0.000 0.463 114 K N 0.848 121.302 120.400 0.090 0.000 3.257 114 K HA -0.150 4.166 4.320 -0.007 0.000 0.270 114 K C 0.452 177.149 176.600 0.161 0.000 0.984 114 K CA 0.182 56.525 56.287 0.093 0.000 0.739 114 K CB -1.031 31.528 32.500 0.098 0.000 1.351 114 K HN 0.443 nan 8.250 nan 0.000 0.463 115 L N -0.072 121.247 121.223 0.159 0.000 2.446 115 L HA 0.005 4.341 4.340 -0.007 0.000 0.219 115 L C 2.138 179.102 176.870 0.157 0.000 1.116 115 L CA 1.141 56.137 54.840 0.259 0.000 0.844 115 L CB -0.568 41.608 42.059 0.195 0.000 0.970 115 L HN 0.333 nan 8.230 nan 0.000 0.457 116 E N 0.780 121.001 120.200 0.034 0.000 2.153 116 E HA -0.257 4.089 4.350 -0.007 0.000 0.194 116 E C 2.030 178.562 176.600 -0.113 0.000 0.988 116 E CA 1.255 57.643 56.400 -0.019 0.000 0.811 116 E CB 0.039 29.718 29.700 -0.035 0.000 0.746 116 E HN 0.667 nan 8.360 nan 0.000 0.466 117 Q N -0.415 119.224 119.800 -0.269 0.000 2.297 117 Q HA -0.182 4.154 4.340 -0.007 0.000 0.208 117 Q C 1.203 176.831 176.000 -0.620 0.000 0.981 117 Q CA 1.372 56.871 55.803 -0.506 0.000 0.876 117 Q CB -0.483 27.816 28.738 -0.731 0.000 0.921 117 Q HN 0.408 nan 8.270 nan 0.000 0.446 118 W N 1.177 122.454 121.300 -0.039 0.000 3.256 118 W HA 0.326 4.983 4.660 -0.006 0.000 0.269 118 W C 0.056 176.556 176.519 -0.031 0.000 1.310 118 W CA -0.812 56.513 57.345 -0.034 0.000 1.673 118 W CB 0.341 29.796 29.460 -0.009 0.000 1.115 118 W HN -0.034 nan 8.180 nan 0.000 0.686 119 L N 0.792 122.065 121.223 0.085 0.000 2.417 119 L HA 0.214 4.550 4.340 -0.007 0.000 0.268 119 L C 0.179 177.055 176.870 0.010 0.000 1.158 119 L CA -0.445 54.425 54.840 0.050 0.000 0.819 119 L CB 0.607 42.680 42.059 0.024 0.000 1.112 119 L HN -0.146 nan 8.230 nan 0.000 0.458 120 c N 2.499 121.103 118.600 0.008 0.000 2.441 120 c HA 0.267 4.832 4.570 -0.007 0.000 0.318 120 c C 1.102 175.184 174.090 -0.013 0.000 1.222 120 c CA -0.468 55.855 56.329 -0.011 0.000 1.474 120 c CB 1.194 43.696 42.510 -0.015 0.000 2.125 120 c HN 1.033 nan 8.230 nan 0.000 0.479 121 E N 2.753 122.942 120.200 -0.019 0.000 2.057 121 E HA 0.167 4.512 4.350 -0.007 0.000 0.190 121 E C 0.225 176.815 176.600 -0.016 0.000 0.969 121 E CA 0.662 57.052 56.400 -0.017 0.000 0.812 121 E CB 0.215 29.903 29.700 -0.019 0.000 0.777 121 E HN 0.670 nan 8.360 nan 0.000 0.455 122 K N -0.052 120.338 120.400 -0.017 0.000 2.598 122 K HA 0.228 4.544 4.320 -0.007 0.000 0.271 122 K C -1.946 174.645 176.600 -0.016 0.000 0.947 122 K CA -0.548 55.729 56.287 -0.015 0.000 0.854 122 K CB 1.352 33.844 32.500 -0.013 0.000 1.401 122 K HN 0.118 nan 8.250 nan 0.000 0.415 123 L N 0.000 121.215 121.223 -0.013 0.000 2.949 123 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 123 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 123 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502