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 3eeu_1_B DATA FIRST_RESID 18 DATA SEQUENCE KGHWIPVVAG FLRKDGKILV GQRPEXXXXX GQWEFPGGKI ENGETPEEAL DATA SEQUENCE ARELNEELGI EAEVGELKLA CTHSYGDVGI LILFYEILYW KGEPRAKHHM DATA SEQUENCE MLEWIHPEEL KHRNIPEANR KILHKIYKAL GLEW 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.614 176.600 0.023 0.000 0.988 18 K CA 0.000 56.291 56.287 0.008 0.000 0.838 18 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 19 G N 2.591 111.411 108.800 0.032 0.000 4.193 19 G HA2 0.215 4.176 3.960 0.001 0.000 0.265 19 G HA3 0.215 4.176 3.960 0.001 0.000 0.265 19 G C -1.997 172.947 174.900 0.073 0.000 3.257 19 G CA -0.369 44.777 45.100 0.077 0.000 0.596 19 G HN 0.537 nan 8.290 nan 0.000 0.281 20 H N -0.234 118.733 119.070 -0.172 0.000 2.538 20 H HA 0.707 5.263 4.556 0.001 0.000 0.353 20 H C -1.364 173.771 175.328 -0.321 0.000 1.109 20 H CA -0.587 55.390 56.048 -0.119 0.000 1.192 20 H CB 1.649 31.351 29.762 -0.099 0.000 1.555 20 H HN 0.374 nan 8.280 nan 0.000 0.518 21 W N 5.117 126.466 121.300 0.083 0.000 3.129 21 W HA 0.464 5.125 4.660 0.001 0.000 0.333 21 W C -1.262 175.314 176.519 0.095 0.000 1.141 21 W CA -0.575 56.818 57.345 0.079 0.000 1.224 21 W CB 1.432 30.895 29.460 0.005 0.000 1.393 21 W HN 0.348 nan 8.180 nan 0.000 0.499 22 I N 4.922 125.698 120.570 0.344 0.000 2.390 22 I HA 0.281 4.451 4.170 0.001 0.000 0.283 22 I C -2.262 173.970 176.117 0.192 0.000 1.016 22 I CA -2.121 59.315 61.300 0.226 0.000 1.151 22 I CB 1.295 39.403 38.000 0.179 0.000 1.293 22 I HN -0.081 nan 8.210 nan 0.000 0.458 23 P HA 0.275 nan 4.420 nan 0.000 0.280 23 P C -0.762 176.557 177.300 0.032 0.000 1.244 23 P CA -0.261 62.878 63.100 0.065 0.000 0.784 23 P CB 1.357 33.071 31.700 0.024 0.000 0.913 24 V N 3.908 123.821 119.914 -0.002 0.000 2.789 24 V HA 0.461 4.582 4.120 0.001 0.000 0.311 24 V C 0.099 176.136 176.094 -0.094 0.000 1.073 24 V CA -0.831 61.449 62.300 -0.034 0.000 0.921 24 V CB 2.441 34.251 31.823 -0.022 0.000 1.009 24 V HN 0.409 nan 8.190 nan 0.000 0.426 25 V N 1.286 121.151 119.914 -0.082 0.000 2.667 25 V HA 1.055 5.176 4.120 0.001 0.000 0.308 25 V C -0.098 175.922 176.094 -0.123 0.000 1.048 25 V CA -0.685 61.562 62.300 -0.089 0.000 0.928 25 V CB 1.481 33.289 31.823 -0.025 0.000 1.004 25 V HN 1.240 nan 8.190 nan 0.000 0.444 26 A N 2.430 125.138 122.820 -0.188 0.000 2.455 26 A HA 0.923 5.244 4.320 0.001 0.000 0.300 26 A C -0.051 177.450 177.584 -0.139 0.000 1.040 26 A CA -0.156 51.792 52.037 -0.149 0.000 0.697 26 A CB 1.647 20.503 19.000 -0.239 0.000 1.265 26 A HN 1.795 nan 8.150 nan 0.000 0.407 27 G N 0.340 109.115 108.800 -0.042 0.000 2.343 27 G HA2 0.555 4.516 3.960 0.001 0.000 0.319 27 G HA3 0.555 4.516 3.960 0.001 0.000 0.319 27 G C -0.653 174.256 174.900 0.014 0.000 1.126 27 G CA -0.481 44.598 45.100 -0.035 0.000 0.889 27 G HN 0.531 nan 8.290 nan 0.000 0.457 28 F N 3.242 123.208 119.950 0.027 0.000 2.462 28 F HA 0.214 4.741 4.527 0.001 0.000 0.354 28 F C 0.476 176.324 175.800 0.081 0.000 1.192 28 F CA -0.960 57.034 58.000 -0.011 0.000 1.173 28 F CB 0.780 39.734 39.000 -0.076 0.000 1.402 28 F HN -0.105 nan 8.300 nan 0.000 0.595 29 L N 5.073 126.438 121.223 0.237 0.000 2.369 29 L HA 0.306 4.647 4.340 0.001 0.000 0.279 29 L C 0.256 177.387 176.870 0.435 0.000 1.108 29 L CA 0.241 55.196 54.840 0.192 0.000 0.852 29 L CB 0.517 42.475 42.059 -0.168 0.000 1.169 29 L HN 0.561 nan 8.230 nan 0.000 0.452 30 R N 4.031 124.840 120.500 0.516 0.000 2.494 30 R HA 0.557 4.897 4.340 0.001 0.000 0.305 30 R C -0.617 175.924 176.300 0.401 0.000 0.959 30 R CA -0.743 55.615 56.100 0.429 0.000 0.864 30 R CB 2.722 33.179 30.300 0.261 0.000 1.159 30 R HN 0.464 nan 8.270 nan 0.000 0.446 31 K N 2.183 122.721 120.400 0.230 0.000 2.589 31 K HA 0.076 4.397 4.320 0.001 0.000 0.253 31 K C -1.203 175.306 176.600 -0.150 0.000 0.974 31 K CA -0.370 55.880 56.287 -0.062 0.000 0.835 31 K CB 0.994 33.304 32.500 -0.317 0.000 1.272 31 K HN 0.555 nan 8.250 nan 0.000 0.444 32 D N 3.070 123.401 120.400 -0.116 0.000 2.772 32 D HA -0.191 4.449 4.640 0.001 0.000 0.233 32 D C 0.618 176.910 176.300 -0.013 0.000 1.143 32 D CA 1.988 55.935 54.000 -0.089 0.000 0.700 32 D CB -1.098 39.613 40.800 -0.149 0.000 1.076 32 D HN 1.121 nan 8.370 nan 0.000 0.430 33 G N -0.800 108.020 108.800 0.033 0.000 2.179 33 G HA2 -0.353 3.607 3.960 0.001 0.000 0.260 33 G HA3 -0.353 3.607 3.960 0.001 0.000 0.260 33 G C 0.344 175.328 174.900 0.141 0.000 0.977 33 G CA 0.865 46.021 45.100 0.093 0.000 0.641 33 G HN 0.495 nan 8.290 nan 0.000 0.533 34 K N -0.562 119.910 120.400 0.121 0.000 2.185 34 K HA 0.815 5.135 4.320 0.001 0.000 0.240 34 K C -0.552 176.267 176.600 0.364 0.000 0.983 34 K CA -0.925 55.478 56.287 0.193 0.000 0.873 34 K CB 2.373 34.962 32.500 0.147 0.000 1.118 34 K HN 0.173 nan 8.250 nan 0.000 0.441 35 I N 1.603 122.384 120.570 0.352 0.000 2.608 35 I HA 0.273 4.444 4.170 0.001 0.000 0.295 35 I C -1.167 175.027 176.117 0.128 0.000 1.049 35 I CA -1.045 60.440 61.300 0.309 0.000 1.063 35 I CB 1.387 39.507 38.000 0.199 0.000 1.248 35 I HN 0.408 nan 8.210 nan 0.000 0.424 36 L N 7.920 129.040 121.223 -0.171 0.000 2.292 36 L HA 0.577 4.917 4.340 0.001 0.000 0.284 36 L C -1.206 175.508 176.870 -0.261 0.000 1.065 36 L CA -0.275 54.176 54.840 -0.648 0.000 0.806 36 L CB 1.554 42.913 42.059 -1.166 0.000 1.175 36 L HN 0.417 nan 8.230 nan 0.000 0.431 37 V N 3.595 123.335 119.914 -0.290 0.000 2.841 37 V HA 0.750 4.871 4.120 0.001 0.000 0.310 37 V C 0.040 176.096 176.094 -0.064 0.000 1.090 37 V CA -0.443 61.757 62.300 -0.167 0.000 0.930 37 V CB 2.279 33.986 31.823 -0.193 0.000 1.014 37 V HN 0.903 nan 8.190 nan 0.000 0.425 38 G N 2.635 111.314 108.800 -0.202 0.000 2.513 38 G HA2 0.565 4.526 3.960 0.001 0.000 0.317 38 G HA3 0.565 4.526 3.960 0.001 0.000 0.317 38 G C -1.126 173.466 174.900 -0.514 0.000 1.277 38 G CA -0.467 44.282 45.100 -0.585 0.000 0.955 38 G HN 0.627 nan 8.290 nan 0.000 0.484 39 Q N 1.533 120.888 119.800 -0.742 0.000 2.322 39 Q HA 0.238 4.578 4.340 0.001 0.000 0.256 39 Q C 0.417 176.158 176.000 -0.433 0.000 0.960 39 Q CA -0.479 54.671 55.803 -1.089 0.000 0.934 39 Q CB 0.698 28.450 28.738 -1.643 0.000 1.200 39 Q HN 0.484 nan 8.270 nan 0.000 0.435 40 R N 4.240 124.549 120.500 -0.318 0.000 2.638 40 R HA 0.024 4.365 4.340 0.001 0.000 0.268 40 R C -2.143 174.009 176.300 -0.246 0.000 1.006 40 R CA -0.985 55.001 56.100 -0.190 0.000 1.088 40 R CB -0.308 29.903 30.300 -0.148 0.000 0.950 40 R HN 0.494 nan 8.270 nan 0.000 0.419 41 P HA -0.071 nan 4.420 nan 0.000 0.267 41 P C -0.365 176.839 177.300 -0.161 0.000 1.200 41 P CA 0.112 63.082 63.100 -0.218 0.000 0.772 41 P CB 0.598 32.163 31.700 -0.224 0.000 0.855 49 Q N 0.299 119.961 119.800 -0.229 0.000 2.368 49 Q HA 0.367 4.707 4.340 0.001 0.000 0.237 49 Q C -0.679 175.124 176.000 -0.329 0.000 0.987 49 Q CA -0.057 55.645 55.803 -0.169 0.000 0.896 49 Q CB 1.697 30.401 28.738 -0.058 0.000 1.241 49 Q HN 0.610 nan 8.270 nan 0.000 0.485 50 W N 2.048 123.276 121.300 -0.119 0.000 2.335 50 W HA 0.230 4.891 4.660 0.001 0.000 0.307 50 W C 0.059 176.418 176.519 -0.267 0.000 1.117 50 W CA -0.353 56.876 57.345 -0.193 0.000 1.228 50 W CB 0.748 30.081 29.460 -0.212 0.000 1.240 50 W HN 0.524 nan 8.180 nan 0.000 0.468 51 E N 1.522 121.665 120.200 -0.095 0.000 2.320 51 E HA 0.635 4.985 4.350 0.001 0.000 0.264 51 E C -1.185 175.260 176.600 -0.258 0.000 0.923 51 E CA -1.086 55.218 56.400 -0.161 0.000 0.796 51 E CB 1.426 31.128 29.700 0.004 0.000 1.262 51 E HN 0.184 nan 8.360 nan 0.000 0.428 52 F N 0.954 120.971 119.950 0.113 0.000 2.429 52 F HA 0.296 4.823 4.527 0.001 0.000 0.348 52 F C -1.800 174.030 175.800 0.051 0.000 1.109 52 F CA -1.896 56.161 58.000 0.095 0.000 1.232 52 F CB 0.402 39.526 39.000 0.208 0.000 1.157 52 F HN 0.283 nan 8.300 nan 0.000 0.564 53 P HA 0.460 nan 4.420 nan 0.000 0.274 53 P C 0.110 177.474 177.300 0.106 0.000 1.231 53 P CA -0.024 63.159 63.100 0.138 0.000 0.790 53 P CB 1.148 32.883 31.700 0.057 0.000 0.951 54 G N -0.581 108.266 108.800 0.078 0.000 2.334 54 G HA2 0.503 4.464 3.960 0.001 0.000 0.249 54 G HA3 0.503 4.464 3.960 0.001 0.000 0.249 54 G C -0.807 174.088 174.900 -0.009 0.000 1.327 54 G CA 0.149 45.255 45.100 0.011 0.000 0.979 54 G HN 0.851 nan 8.290 nan 0.000 0.471 55 G N -1.232 107.550 108.800 -0.029 0.000 2.335 55 G HA2 0.540 4.500 3.960 0.001 0.000 0.291 55 G HA3 0.540 4.500 3.960 0.001 0.000 0.291 55 G C -1.345 173.536 174.900 -0.032 0.000 1.261 55 G CA -0.322 44.757 45.100 -0.036 0.000 0.871 55 G HN 0.654 nan 8.290 nan 0.000 0.491 56 K N -0.036 120.348 120.400 -0.028 0.000 2.237 56 K HA 0.488 4.809 4.320 0.001 0.000 0.270 56 K C -0.092 176.496 176.600 -0.020 0.000 1.015 56 K CA -0.181 56.099 56.287 -0.012 0.000 0.949 56 K CB 1.408 33.908 32.500 0.001 0.000 0.976 56 K HN 0.310 nan 8.250 nan 0.000 0.472 57 I N 2.815 123.378 120.570 -0.011 0.000 2.371 57 I HA 0.040 4.210 4.170 0.001 0.000 0.290 57 I C 0.384 176.495 176.117 -0.010 0.000 1.028 57 I CA -0.128 61.162 61.300 -0.017 0.000 1.345 57 I CB 0.713 38.704 38.000 -0.014 0.000 1.407 57 I HN 0.462 nan 8.210 nan 0.000 0.501 58 E N 4.571 124.761 120.200 -0.018 0.000 2.266 58 E HA 0.164 4.515 4.350 0.001 0.000 0.277 58 E C -0.417 176.175 176.600 -0.013 0.000 1.018 58 E CA -0.875 55.517 56.400 -0.014 0.000 0.840 58 E CB 0.919 30.608 29.700 -0.019 0.000 1.082 58 E HN 0.377 nan 8.360 nan 0.000 0.395 59 N N 0.906 119.600 118.700 -0.009 0.000 2.412 59 N HA -0.000 4.740 4.740 0.001 0.000 0.258 59 N C 0.719 176.220 175.510 -0.014 0.000 1.236 59 N CA 1.662 54.705 53.050 -0.011 0.000 0.882 59 N CB 0.550 39.032 38.487 -0.008 0.000 1.066 59 N HN 0.746 nan 8.380 nan 0.000 0.465 60 G N 2.297 111.088 108.800 -0.016 0.000 2.259 60 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 60 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 60 G C -0.195 174.693 174.900 -0.020 0.000 1.001 60 G CA -0.134 44.956 45.100 -0.016 0.000 0.627 60 G HN 0.599 nan 8.290 nan 0.000 0.501 61 E N 1.795 121.981 120.200 -0.023 0.000 2.266 61 E HA 0.488 4.838 4.350 0.001 0.000 0.277 61 E C 0.792 177.373 176.600 -0.031 0.000 1.018 61 E CA 0.088 56.470 56.400 -0.030 0.000 0.840 61 E CB 1.175 30.854 29.700 -0.035 0.000 1.082 61 E HN 0.397 nan 8.360 nan 0.000 0.395 62 T N -0.275 114.256 114.554 -0.037 0.000 2.860 62 T HA 0.089 4.440 4.350 0.001 0.000 0.299 62 T C -1.930 172.735 174.700 -0.059 0.000 1.045 62 T CA -1.515 60.561 62.100 -0.040 0.000 1.071 62 T CB 0.927 69.770 68.868 -0.042 0.000 0.985 62 T HN 0.102 nan 8.240 nan 0.000 0.537 63 P HA -0.075 nan 4.420 nan 0.000 0.215 63 P C 1.258 178.420 177.300 -0.230 0.000 1.153 63 P CA 1.106 64.165 63.100 -0.068 0.000 0.853 63 P CB 0.030 31.767 31.700 0.063 0.000 0.788 64 E N -0.371 119.648 120.200 -0.303 0.000 2.110 64 E HA -0.176 4.174 4.350 0.001 0.000 0.193 64 E C 1.919 178.387 176.600 -0.221 0.000 0.988 64 E CA 1.100 57.263 56.400 -0.394 0.000 0.804 64 E CB -0.606 28.919 29.700 -0.293 0.000 0.745 64 E HN 0.423 nan 8.360 nan 0.000 0.458 65 E N 0.431 120.548 120.200 -0.139 0.000 2.047 65 E HA -0.152 4.198 4.350 0.001 0.000 0.191 65 E C 2.143 178.690 176.600 -0.089 0.000 0.987 65 E CA 0.895 57.240 56.400 -0.092 0.000 0.799 65 E CB -0.202 29.461 29.700 -0.063 0.000 0.752 65 E HN 0.280 nan 8.360 nan 0.000 0.449 66 A N 1.324 124.089 122.820 -0.092 0.000 1.892 66 A HA -0.224 4.097 4.320 0.001 0.000 0.218 66 A C 2.181 179.710 177.584 -0.092 0.000 1.188 66 A CA 1.434 53.423 52.037 -0.080 0.000 0.631 66 A CB -0.618 18.341 19.000 -0.069 0.000 0.822 66 A HN 0.232 nan 8.150 nan 0.000 0.447 67 L N -0.570 120.573 121.223 -0.133 0.000 2.072 67 L HA 0.058 4.399 4.340 0.001 0.000 0.205 67 L C 2.723 179.535 176.870 -0.096 0.000 1.079 67 L CA 2.078 56.841 54.840 -0.129 0.000 0.752 67 L CB -0.989 40.947 42.059 -0.204 0.000 0.906 67 L HN 0.352 nan 8.230 nan 0.000 0.436 68 A N -0.193 122.568 122.820 -0.098 0.000 1.908 68 A HA -0.291 4.029 4.320 0.001 0.000 0.218 68 A C 2.556 180.115 177.584 -0.041 0.000 1.181 68 A CA 2.056 54.060 52.037 -0.054 0.000 0.627 68 A CB -0.708 18.265 19.000 -0.045 0.000 0.818 68 A HN 0.523 nan 8.150 nan 0.000 0.445 69 R N -0.556 119.914 120.500 -0.050 0.000 2.070 69 R HA -0.155 4.185 4.340 0.001 0.000 0.233 69 R C 2.009 178.280 176.300 -0.050 0.000 1.137 69 R CA 1.692 57.766 56.100 -0.044 0.000 0.945 69 R CB -0.278 29.994 30.300 -0.047 0.000 0.845 69 R HN 0.499 nan 8.270 nan 0.000 0.430 70 E N 0.769 120.933 120.200 -0.060 0.000 2.110 70 E HA -0.185 4.165 4.350 0.001 0.000 0.193 70 E C 2.140 178.707 176.600 -0.054 0.000 0.988 70 E CA 1.090 57.449 56.400 -0.068 0.000 0.804 70 E CB -0.155 29.504 29.700 -0.069 0.000 0.745 70 E HN 0.447 nan 8.360 nan 0.000 0.458 71 L N 0.841 122.037 121.223 -0.045 0.000 2.093 71 L HA -0.183 4.158 4.340 0.001 0.000 0.208 71 L C 2.369 179.221 176.870 -0.031 0.000 1.085 71 L CA 1.105 55.919 54.840 -0.043 0.000 0.755 71 L CB -0.503 41.522 42.059 -0.058 0.000 0.904 71 L HN 0.136 nan 8.230 nan 0.000 0.435 72 N N 0.378 119.065 118.700 -0.022 0.000 2.058 72 N HA -0.213 4.527 4.740 0.001 0.000 0.191 72 N C 1.759 177.261 175.510 -0.014 0.000 1.037 72 N CA 1.525 54.571 53.050 -0.007 0.000 0.848 72 N CB 0.067 38.553 38.487 -0.002 0.000 1.021 72 N HN 0.269 nan 8.380 nan 0.000 0.422 73 E N -0.122 120.057 120.200 -0.035 0.000 2.051 73 E HA -0.175 4.175 4.350 0.001 0.000 0.192 73 E C 1.792 178.362 176.600 -0.050 0.000 0.991 73 E CA 1.217 57.587 56.400 -0.051 0.000 0.799 73 E CB -0.099 29.550 29.700 -0.084 0.000 0.748 73 E HN 0.549 nan 8.360 nan 0.000 0.449 74 E N -0.047 120.122 120.200 -0.050 0.000 2.170 74 E HA -0.045 4.306 4.350 0.001 0.000 0.191 74 E C 1.882 178.516 176.600 0.057 0.000 0.981 74 E CA 0.682 57.079 56.400 -0.004 0.000 0.830 74 E CB 0.282 30.000 29.700 0.030 0.000 0.775 74 E HN 0.245 nan 8.360 nan 0.000 0.470 75 L N -1.618 119.620 121.223 0.025 0.000 2.749 75 L HA 0.331 4.672 4.340 0.001 0.000 0.242 75 L C 1.300 178.184 176.870 0.023 0.000 1.103 75 L CA 0.262 55.113 54.840 0.019 0.000 0.906 75 L CB 0.695 42.730 42.059 -0.041 0.000 1.228 75 L HN 0.181 nan 8.230 nan 0.000 0.517 76 G N 2.249 111.062 108.800 0.021 0.000 2.143 76 G HA2 -0.278 3.683 3.960 0.001 0.000 0.248 76 G HA3 -0.278 3.683 3.960 0.001 0.000 0.248 76 G C 0.253 175.188 174.900 0.059 0.000 0.991 76 G CA 0.646 45.769 45.100 0.037 0.000 0.689 76 G HN 0.470 nan 8.290 nan 0.000 0.522 77 I N -3.377 117.223 120.570 0.050 0.000 2.793 77 I HA 0.856 5.027 4.170 0.001 0.000 0.313 77 I C -0.133 176.046 176.117 0.103 0.000 0.998 77 I CA -1.361 60.000 61.300 0.103 0.000 1.140 77 I CB 1.549 39.588 38.000 0.065 0.000 1.327 77 I HN -0.001 nan 8.210 nan 0.000 0.491 78 E N 3.253 123.550 120.200 0.162 0.000 2.101 78 E HA 0.566 4.916 4.350 0.001 0.000 0.260 78 E C -0.821 175.900 176.600 0.201 0.000 0.897 78 E CA -0.700 55.782 56.400 0.136 0.000 0.744 78 E CB 1.725 31.490 29.700 0.110 0.000 1.140 78 E HN 0.746 nan 8.360 nan 0.000 0.419 79 A N 3.278 126.196 122.820 0.164 0.000 2.301 79 A HA 0.337 4.658 4.320 0.001 0.000 0.312 79 A C -0.152 177.533 177.584 0.168 0.000 1.182 79 A CA -0.648 51.524 52.037 0.225 0.000 0.826 79 A CB 0.849 19.932 19.000 0.139 0.000 1.134 79 A HN 0.578 nan 8.150 nan 0.000 0.501 80 E N 2.160 122.492 120.200 0.220 0.000 2.180 80 E HA 0.377 4.728 4.350 0.001 0.000 0.283 80 E C -0.789 175.901 176.600 0.150 0.000 1.061 80 E CA -0.158 56.335 56.400 0.155 0.000 0.861 80 E CB 0.599 30.396 29.700 0.161 0.000 1.056 80 E HN 0.349 nan 8.360 nan 0.000 0.407 81 V N 5.546 125.497 119.914 0.062 0.000 2.470 81 V HA 0.371 4.491 4.120 0.001 0.000 0.276 81 V C 1.101 177.249 176.094 0.090 0.000 1.040 81 V CA 0.508 62.821 62.300 0.021 0.000 1.008 81 V CB 0.703 32.424 31.823 -0.170 0.000 0.990 81 V HN 0.829 nan 8.190 nan 0.000 0.477 82 G N 3.585 112.491 108.800 0.177 0.000 2.882 82 G HA2 0.276 4.236 3.960 0.001 0.000 0.164 82 G HA3 0.276 4.236 3.960 0.001 0.000 0.164 82 G C -0.060 174.992 174.900 0.254 0.000 1.429 82 G CA -0.485 44.736 45.100 0.201 0.000 1.059 82 G HN 0.650 nan 8.290 nan 0.000 0.581 83 E N -0.284 120.040 120.200 0.207 0.000 2.376 83 E HA 0.110 4.461 4.350 0.001 0.000 0.266 83 E C -0.508 176.162 176.600 0.117 0.000 1.009 83 E CA -0.582 55.913 56.400 0.159 0.000 0.902 83 E CB 0.654 30.419 29.700 0.109 0.000 0.972 83 E HN 0.205 nan 8.360 nan 0.000 0.439 84 L N 5.761 126.980 121.223 -0.006 0.000 2.418 84 L HA 0.037 4.378 4.340 0.001 0.000 0.274 84 L C 0.524 177.275 176.870 -0.198 0.000 1.135 84 L CA 0.568 55.170 54.840 -0.395 0.000 0.870 84 L CB 0.574 42.382 42.059 -0.420 0.000 1.154 84 L HN 0.524 nan 8.230 nan 0.000 0.462 85 K N 4.542 124.826 120.400 -0.194 0.000 2.287 85 K HA 0.351 4.672 4.320 0.001 0.000 0.199 85 K C -0.445 176.132 176.600 -0.040 0.000 1.061 85 K CA 0.251 56.514 56.287 -0.042 0.000 0.976 85 K CB 0.249 32.807 32.500 0.096 0.000 0.898 85 K HN 0.542 nan 8.250 nan 0.000 0.492 86 L N -0.882 120.314 121.223 -0.044 0.000 2.612 86 L HA 0.544 4.884 4.340 0.001 0.000 0.256 86 L C -2.205 174.721 176.870 0.093 0.000 0.949 86 L CA -0.573 54.284 54.840 0.028 0.000 0.867 86 L CB 2.013 44.080 42.059 0.013 0.000 1.417 86 L HN 0.025 nan 8.230 nan 0.000 0.414 87 A N 2.696 125.553 122.820 0.063 0.000 2.393 87 A HA 0.879 5.200 4.320 0.001 0.000 0.306 87 A C -1.258 176.386 177.584 0.100 0.000 1.050 87 A CA -0.421 51.647 52.037 0.051 0.000 0.724 87 A CB 1.388 20.365 19.000 -0.038 0.000 1.248 87 A HN 0.754 nan 8.150 nan 0.000 0.424 88 C N 1.024 120.408 119.300 0.140 0.000 2.712 88 C HA 0.880 5.341 4.460 0.001 0.000 0.308 88 C C 0.474 175.546 174.990 0.136 0.000 1.201 88 C CA -0.342 58.766 59.018 0.150 0.000 1.554 88 C CB 1.859 29.736 27.740 0.229 0.000 2.117 88 C HN 1.011 nan 8.230 nan 0.000 0.480 89 T N -0.695 113.953 114.554 0.157 0.000 2.895 89 T HA 0.733 5.083 4.350 0.001 0.000 0.283 89 T C -1.015 173.813 174.700 0.214 0.000 1.014 89 T CA -0.288 61.948 62.100 0.226 0.000 1.037 89 T CB 1.531 70.590 68.868 0.318 0.000 1.006 89 T HN 0.889 nan 8.240 nan 0.000 0.468 90 H N 0.037 119.125 119.070 0.030 0.000 3.012 90 H HA 0.613 5.170 4.556 0.001 0.000 0.367 90 H C -1.330 173.854 175.328 -0.241 0.000 1.211 90 H CA -0.518 55.461 56.048 -0.116 0.000 1.139 90 H CB 2.167 31.815 29.762 -0.189 0.000 1.838 90 H HN 0.701 nan 8.280 nan 0.000 0.550 91 S N 2.907 118.056 115.700 -0.919 0.000 2.451 91 S HA 0.251 4.721 4.470 0.001 0.000 0.301 91 S C -0.874 173.237 174.600 -0.814 0.000 1.116 91 S CA -0.564 57.221 58.200 -0.691 0.000 1.093 91 S CB 0.341 63.285 63.200 -0.427 0.000 1.017 91 S HN 0.565 nan 8.310 nan 0.000 0.482 92 Y N 2.335 122.478 120.300 -0.262 0.000 2.783 92 Y HA 0.355 4.906 4.550 0.001 0.000 0.382 92 Y C 1.633 177.447 175.900 -0.144 0.000 1.076 92 Y CA -0.186 57.824 58.100 -0.150 0.000 1.530 92 Y CB -0.099 38.325 38.460 -0.061 0.000 1.546 92 Y HN 1.087 nan 8.280 nan 0.000 0.537 93 G N 1.545 110.308 108.800 -0.061 0.000 5.218 93 G HA2 -0.496 3.464 3.960 0.001 0.000 0.342 93 G HA3 -0.496 3.464 3.960 0.001 0.000 0.342 93 G C 1.247 176.092 174.900 -0.093 0.000 1.391 93 G CA 1.107 46.166 45.100 -0.068 0.000 1.096 93 G HN 0.586 nan 8.290 nan 0.000 0.831 94 D N 0.950 121.305 120.400 -0.076 0.000 2.347 94 D HA 0.224 4.865 4.640 0.001 0.000 0.213 94 D C 0.909 177.122 176.300 -0.145 0.000 0.985 94 D CA 1.219 55.157 54.000 -0.103 0.000 0.879 94 D CB 0.175 40.918 40.800 -0.096 0.000 0.919 94 D HN 0.618 nan 8.370 nan 0.000 0.526 95 V N 0.193 120.025 119.914 -0.138 0.000 2.841 95 V HA 0.627 4.747 4.120 0.001 0.000 0.310 95 V C 0.434 176.373 176.094 -0.259 0.000 1.090 95 V CA -0.963 61.241 62.300 -0.159 0.000 0.930 95 V CB 1.981 33.761 31.823 -0.071 0.000 1.014 95 V HN 0.173 nan 8.190 nan 0.000 0.425 96 G N 4.010 112.518 108.800 -0.488 0.000 2.338 96 G HA2 0.635 4.596 3.960 0.001 0.000 0.298 96 G HA3 0.635 4.596 3.960 0.001 0.000 0.298 96 G C -0.754 174.068 174.900 -0.130 0.000 1.140 96 G CA -0.360 44.298 45.100 -0.738 0.000 0.860 96 G HN 0.406 nan 8.290 nan 0.000 0.470 97 I N 2.308 122.891 120.570 0.021 0.000 2.404 97 I HA 0.357 4.527 4.170 0.001 0.000 0.293 97 I C -0.264 176.039 176.117 0.309 0.000 0.992 97 I CA -0.935 60.483 61.300 0.196 0.000 1.149 97 I CB 1.560 39.634 38.000 0.123 0.000 1.315 97 I HN 0.264 nan 8.210 nan 0.000 0.446 98 L N 7.458 128.850 121.223 0.283 0.000 2.318 98 L HA 0.544 4.884 4.340 0.001 0.000 0.277 98 L C -0.690 176.190 176.870 0.017 0.000 1.008 98 L CA -0.512 54.420 54.840 0.154 0.000 0.846 98 L CB 1.068 43.164 42.059 0.062 0.000 1.220 98 L HN 0.461 nan 8.230 nan 0.000 0.423 99 I N 5.441 125.978 120.570 -0.056 0.000 2.331 99 I HA 0.303 4.474 4.170 0.001 0.000 0.292 99 I C -0.385 175.498 176.117 -0.390 0.000 0.998 99 I CA -0.406 60.725 61.300 -0.283 0.000 1.267 99 I CB 1.442 39.152 38.000 -0.484 0.000 1.386 99 I HN 0.415 nan 8.210 nan 0.000 0.476 100 L N 6.536 127.517 121.223 -0.403 0.000 2.287 100 L HA 0.473 4.813 4.340 0.001 0.000 0.287 100 L C -0.945 175.607 176.870 -0.531 0.000 1.022 100 L CA -0.394 54.235 54.840 -0.352 0.000 0.814 100 L CB 0.931 42.912 42.059 -0.130 0.000 1.217 100 L HN 0.428 nan 8.230 nan 0.000 0.420 101 F N 2.669 122.381 119.950 -0.397 0.000 2.385 101 F HA 0.427 4.954 4.527 0.001 0.000 0.360 101 F C -0.308 175.106 175.800 -0.643 0.000 1.122 101 F CA -0.474 57.151 58.000 -0.626 0.000 1.090 101 F CB 0.778 39.248 39.000 -0.883 0.000 1.150 101 F HN 0.230 nan 8.300 nan 0.000 0.472 102 Y N 1.159 121.290 120.300 -0.282 0.000 2.377 102 Y HA 0.286 4.837 4.550 0.001 0.000 0.339 102 Y C 0.211 176.061 175.900 -0.083 0.000 1.011 102 Y CA -1.159 56.865 58.100 -0.126 0.000 1.093 102 Y CB 1.406 39.822 38.460 -0.073 0.000 1.201 102 Y HN 0.514 nan 8.280 nan 0.000 0.455 103 E N 3.603 123.930 120.200 0.212 0.000 2.338 103 E HA 0.297 4.647 4.350 0.001 0.000 0.272 103 E C -1.174 175.585 176.600 0.265 0.000 1.029 103 E CA -0.253 56.310 56.400 0.272 0.000 0.872 103 E CB 0.504 30.356 29.700 0.254 0.000 1.015 103 E HN 0.417 nan 8.360 nan 0.000 0.417 104 I N 6.901 127.644 120.570 0.287 0.000 2.439 104 I HA 0.110 4.280 4.170 0.001 0.000 0.283 104 I C 0.461 176.852 176.117 0.457 0.000 1.023 104 I CA -0.275 61.223 61.300 0.330 0.000 1.100 104 I CB 1.176 39.325 38.000 0.248 0.000 1.238 104 I HN 0.745 nan 8.210 nan 0.000 0.445 105 L N 5.160 126.633 121.223 0.417 0.000 2.537 105 L HA 0.217 4.558 4.340 0.001 0.000 0.224 105 L C -0.333 176.523 176.870 -0.022 0.000 1.065 105 L CA 0.486 55.471 54.840 0.242 0.000 0.860 105 L CB 0.220 42.375 42.059 0.160 0.000 1.086 105 L HN 0.402 nan 8.230 nan 0.000 0.482 106 Y N -0.525 119.917 120.300 0.236 0.000 2.425 106 Y HA 0.444 4.994 4.550 0.001 0.000 0.344 106 Y C -0.740 175.330 175.900 0.284 0.000 0.969 106 Y CA -1.187 56.938 58.100 0.040 0.000 1.052 106 Y CB 1.645 40.112 38.460 0.011 0.000 1.215 106 Y HN 0.061 nan 8.280 nan 0.000 0.451 107 W N 0.724 122.145 121.300 0.202 0.000 3.146 107 W HA 0.779 5.439 4.660 0.001 0.000 0.319 107 W C -2.266 174.327 176.519 0.123 0.000 1.258 107 W CA -1.408 56.025 57.345 0.148 0.000 1.189 107 W CB 0.885 30.424 29.460 0.132 0.000 1.412 107 W HN 0.217 nan 8.180 nan 0.000 0.567 108 K N 2.103 122.694 120.400 0.319 0.000 2.159 108 K HA 0.750 5.070 4.320 0.001 0.000 0.266 108 K C 0.309 177.090 176.600 0.303 0.000 0.975 108 K CA 0.587 57.000 56.287 0.210 0.000 0.865 108 K CB 1.464 34.047 32.500 0.138 0.000 1.087 108 K HN 1.181 nan 8.250 nan 0.000 0.446 109 G N 1.548 110.498 108.800 0.250 0.000 2.663 109 G HA2 -0.116 3.845 3.960 0.001 0.000 0.686 109 G HA3 -0.116 3.845 3.960 0.001 0.000 0.686 109 G C -1.410 173.701 174.900 0.352 0.000 1.288 109 G CA -1.008 44.239 45.100 0.245 0.000 0.836 109 G HN 0.372 nan 8.290 nan 0.000 0.584 110 E N 0.564 120.921 120.200 0.262 0.000 2.191 110 E HA 0.499 4.850 4.350 0.001 0.000 0.278 110 E C -2.324 174.407 176.600 0.217 0.000 0.972 110 E CA -1.734 54.842 56.400 0.293 0.000 0.804 110 E CB 1.537 31.367 29.700 0.216 0.000 1.110 110 E HN 0.288 nan 8.360 nan 0.000 0.394 111 P HA 0.140 nan 4.420 nan 0.000 0.266 111 P C -0.495 176.858 177.300 0.089 0.000 1.215 111 P CA 0.230 63.374 63.100 0.073 0.000 0.763 111 P CB 0.528 32.217 31.700 -0.018 0.000 0.806 112 R N 2.245 122.786 120.500 0.067 0.000 2.670 112 R HA 0.639 4.980 4.340 0.001 0.000 0.289 112 R C -0.153 176.186 176.300 0.065 0.000 0.965 112 R CA -1.032 55.109 56.100 0.069 0.000 0.899 112 R CB 1.914 32.255 30.300 0.069 0.000 1.173 112 R HN 0.347 nan 8.270 nan 0.000 0.456 113 A N 3.056 125.915 122.820 0.065 0.000 3.048 113 A HA 0.030 4.350 4.320 0.001 0.000 0.264 113 A C 0.783 178.399 177.584 0.054 0.000 1.796 113 A CA 0.006 52.089 52.037 0.076 0.000 1.445 113 A CB -0.555 18.480 19.000 0.059 0.000 1.074 113 A HN 0.776 nan 8.150 nan 0.000 0.621 114 K N -0.791 119.645 120.400 0.060 0.000 2.404 114 K HA 0.078 4.398 4.320 0.001 0.000 0.194 114 K C 1.107 177.734 176.600 0.044 0.000 1.023 114 K CA 0.947 57.257 56.287 0.039 0.000 1.094 114 K CB 0.024 32.544 32.500 0.035 0.000 0.841 114 K HN 0.603 nan 8.250 nan 0.000 0.523 115 H N 0.223 119.233 119.070 -0.101 0.000 2.521 115 H HA 0.229 4.785 4.556 0.001 0.000 0.267 115 H C -0.364 174.775 175.328 -0.315 0.000 0.963 115 H CA 0.168 56.071 56.048 -0.242 0.000 1.175 115 H CB 0.351 29.895 29.762 -0.363 0.000 1.450 115 H HN 0.179 nan 8.280 nan 0.000 0.472 116 H N 0.761 119.700 119.070 -0.219 0.000 2.482 116 H HA 0.152 4.708 4.556 0.001 0.000 0.344 116 H C 1.542 176.745 175.328 -0.207 0.000 1.151 116 H CA 0.211 56.081 56.048 -0.297 0.000 1.300 116 H CB 1.268 30.904 29.762 -0.210 0.000 1.494 116 H HN 0.311 nan 8.280 nan 0.000 0.542 117 M N 0.498 120.030 119.600 -0.113 0.000 2.476 117 M HA 0.129 4.609 4.480 0.001 0.000 0.262 117 M C 0.088 176.355 176.300 -0.055 0.000 1.079 117 M CA 1.637 56.877 55.300 -0.100 0.000 1.104 117 M CB 0.482 33.000 32.600 -0.137 0.000 1.409 117 M HN 0.460 nan 8.290 nan 0.000 0.467 118 M N 1.269 120.836 119.600 -0.054 0.000 2.333 118 M HA 0.470 4.951 4.480 0.001 0.000 0.286 118 M C -2.328 174.004 176.300 0.053 0.000 1.113 118 M CA -0.390 54.924 55.300 0.025 0.000 0.959 118 M CB 2.464 35.113 32.600 0.083 0.000 1.776 118 M HN 0.157 nan 8.290 nan 0.000 0.492 119 L N 2.894 124.165 121.223 0.081 0.000 2.325 119 L HA 0.691 5.032 4.340 0.001 0.000 0.278 119 L C -0.700 176.196 176.870 0.043 0.000 1.023 119 L CA -0.479 54.371 54.840 0.017 0.000 0.811 119 L CB 2.035 44.049 42.059 -0.076 0.000 1.249 119 L HN 0.696 nan 8.230 nan 0.000 0.431 120 E N 1.581 121.744 120.200 -0.061 0.000 2.304 120 E HA 0.284 4.634 4.350 0.001 0.000 0.277 120 E C -1.932 174.509 176.600 -0.265 0.000 0.898 120 E CA -0.663 55.654 56.400 -0.139 0.000 0.764 120 E CB 1.440 30.987 29.700 -0.255 0.000 1.216 120 E HN 0.366 nan 8.360 nan 0.000 0.419 121 W N 6.148 127.402 121.300 -0.077 0.000 2.335 121 W HA 0.395 5.055 4.660 0.001 0.000 0.306 121 W C 0.110 176.528 176.519 -0.168 0.000 1.216 121 W CA -0.446 56.846 57.345 -0.087 0.000 1.237 121 W CB 0.510 29.939 29.460 -0.052 0.000 1.243 121 W HN 0.358 nan 8.180 nan 0.000 0.493 122 I N -0.115 120.476 120.570 0.034 0.000 2.689 122 I HA 0.441 4.612 4.170 0.001 0.000 0.299 122 I C 0.003 176.088 176.117 -0.053 0.000 1.059 122 I CA -1.460 59.783 61.300 -0.095 0.000 1.055 122 I CB 1.531 39.428 38.000 -0.170 0.000 1.243 122 I HN 0.244 nan 8.210 nan 0.000 0.425 123 H N 4.177 123.275 119.070 0.047 0.000 3.001 123 H HA 0.081 4.638 4.556 0.001 0.000 0.334 123 H C -1.807 173.551 175.328 0.051 0.000 1.034 123 H CA -1.126 54.954 56.048 0.054 0.000 1.420 123 H CB 0.726 30.513 29.762 0.042 0.000 1.405 123 H HN 0.460 nan 8.280 nan 0.000 0.593 124 P HA -0.172 nan 4.420 nan 0.000 0.217 124 P C 1.409 178.887 177.300 0.297 0.000 1.148 124 P CA 1.131 64.362 63.100 0.219 0.000 0.828 124 P CB 0.413 32.269 31.700 0.260 0.000 0.783 125 E N -0.024 120.306 120.200 0.218 0.000 2.130 125 E HA -0.226 4.124 4.350 0.001 0.000 0.196 125 E C 1.839 178.483 176.600 0.073 0.000 0.998 125 E CA 1.109 57.596 56.400 0.144 0.000 0.806 125 E CB -0.533 29.212 29.700 0.076 0.000 0.738 125 E HN 0.478 nan 8.360 nan 0.000 0.459 126 E N 0.338 120.516 120.200 -0.037 0.000 2.204 126 E HA -0.147 4.204 4.350 0.001 0.000 0.195 126 E C 2.288 178.605 176.600 -0.471 0.000 0.990 126 E CA 0.377 56.518 56.400 -0.432 0.000 0.821 126 E CB -0.154 29.368 29.700 -0.297 0.000 0.750 126 E HN 0.287 nan 8.360 nan 0.000 0.477 127 L N 0.850 121.971 121.223 -0.170 0.000 2.127 127 L HA -0.236 4.105 4.340 0.001 0.000 0.211 127 L C 2.343 179.170 176.870 -0.072 0.000 1.089 127 L CA 1.310 56.075 54.840 -0.126 0.000 0.757 127 L CB -0.362 41.651 42.059 -0.076 0.000 0.899 127 L HN 0.044 nan 8.230 nan 0.000 0.434 128 K N -0.531 119.882 120.400 0.022 0.000 2.152 128 K HA -0.171 4.150 4.320 0.001 0.000 0.206 128 K C 1.130 177.792 176.600 0.103 0.000 1.048 128 K CA 1.285 57.637 56.287 0.108 0.000 0.933 128 K CB -0.181 32.442 32.500 0.205 0.000 0.721 128 K HN 0.600 nan 8.250 nan 0.000 0.447 129 H N -1.144 117.952 119.070 0.044 0.000 2.505 129 H HA 0.328 4.884 4.556 0.001 0.000 0.260 129 H C -0.540 174.787 175.328 -0.002 0.000 1.168 129 H CA -0.636 55.426 56.048 0.024 0.000 0.945 129 H CB 0.248 30.023 29.762 0.022 0.000 1.800 129 H HN -0.180 nan 8.280 nan 0.000 0.586 130 R N 1.114 121.560 120.500 -0.090 0.000 2.740 130 R HA 0.196 4.536 4.340 0.001 0.000 0.282 130 R C -0.348 175.979 176.300 0.045 0.000 0.969 130 R CA -1.051 55.007 56.100 -0.069 0.000 0.918 130 R CB 1.387 31.541 30.300 -0.243 0.000 1.175 130 R HN 0.229 nan 8.270 nan 0.000 0.464 131 N N 3.296 122.086 118.700 0.149 0.000 2.406 131 N HA 0.067 4.807 4.740 0.001 0.000 0.269 131 N C -0.217 175.380 175.510 0.146 0.000 1.210 131 N CA 0.060 53.197 53.050 0.144 0.000 0.966 131 N CB -0.211 38.365 38.487 0.147 0.000 1.293 131 N HN 0.520 nan 8.380 nan 0.000 0.491 132 I N -0.018 120.594 120.570 0.071 0.000 2.863 132 I HA 0.700 4.870 4.170 0.001 0.000 0.311 132 I C -2.357 173.778 176.117 0.031 0.000 1.026 132 I CA -2.827 58.493 61.300 0.034 0.000 1.077 132 I CB 1.680 39.663 38.000 -0.029 0.000 1.262 132 I HN 0.126 nan 8.210 nan 0.000 0.461 133 P HA 0.001 nan 4.420 nan 0.000 0.264 133 P C 0.217 177.528 177.300 0.018 0.000 1.183 133 P CA 0.188 63.315 63.100 0.046 0.000 0.763 133 P CB 0.417 32.163 31.700 0.077 0.000 0.807 134 E N 2.561 122.768 120.200 0.011 0.000 2.267 134 E HA -0.193 4.157 4.350 0.001 0.000 0.197 134 E C 1.859 178.371 176.600 -0.147 0.000 0.998 134 E CA 1.463 57.848 56.400 -0.026 0.000 0.830 134 E CB -0.402 29.313 29.700 0.025 0.000 0.751 134 E HN 0.503 nan 8.360 nan 0.000 0.491 135 A N 1.105 123.739 122.820 -0.310 0.000 2.015 135 A HA -0.152 4.169 4.320 0.001 0.000 0.219 135 A C 1.861 179.391 177.584 -0.091 0.000 1.163 135 A CA 1.225 52.984 52.037 -0.464 0.000 0.646 135 A CB -0.182 18.477 19.000 -0.568 0.000 0.806 135 A HN 0.130 nan 8.150 nan 0.000 0.448 136 N N -0.687 118.021 118.700 0.014 0.000 2.336 136 N HA -0.039 4.701 4.740 0.001 0.000 0.177 136 N C 1.744 177.272 175.510 0.030 0.000 1.018 136 N CA 1.159 54.273 53.050 0.106 0.000 0.878 136 N CB -0.399 38.203 38.487 0.191 0.000 0.997 136 N HN 0.599 nan 8.380 nan 0.000 0.433 137 R N 1.902 122.407 120.500 0.009 0.000 2.081 137 R HA -0.112 4.229 4.340 0.001 0.000 0.235 137 R C 1.854 178.160 176.300 0.010 0.000 1.131 137 R CA 1.602 57.705 56.100 0.005 0.000 0.960 137 R CB -0.024 30.286 30.300 0.016 0.000 0.856 137 R HN 0.294 nan 8.270 nan 0.000 0.436 138 K N 0.634 121.041 120.400 0.010 0.000 2.360 138 K HA -0.106 4.214 4.320 0.001 0.000 0.201 138 K C 1.374 178.025 176.600 0.085 0.000 1.046 138 K CA 1.759 58.067 56.287 0.035 0.000 0.945 138 K CB -0.248 32.275 32.500 0.038 0.000 0.750 138 K HN 0.558 nan 8.250 nan 0.000 0.464 139 I N -2.908 117.703 120.570 0.068 0.000 3.947 139 I HA 0.222 4.393 4.170 0.001 0.000 0.327 139 I C 1.053 177.123 176.117 -0.079 0.000 1.519 139 I CA -0.609 60.734 61.300 0.072 0.000 1.122 139 I CB 0.453 38.452 38.000 -0.001 0.000 1.146 139 I HN -0.126 nan 8.210 nan 0.000 0.442 140 L N 2.671 123.848 121.223 -0.077 0.000 2.079 140 L HA -0.224 4.117 4.340 0.001 0.000 0.210 140 L C 2.929 179.490 176.870 -0.515 0.000 1.081 140 L CA 2.303 56.959 54.840 -0.305 0.000 0.752 140 L CB -0.918 41.022 42.059 -0.197 0.000 0.896 140 L HN 0.631 nan 8.230 nan 0.000 0.433 141 H N -0.622 118.049 119.070 -0.665 0.000 2.352 141 H HA -0.182 4.374 4.556 0.001 0.000 0.299 141 H C 1.879 176.649 175.328 -0.930 0.000 1.097 141 H CA 1.912 57.179 56.048 -1.300 0.000 1.311 141 H CB -0.704 28.560 29.762 -0.829 0.000 1.377 141 H HN 0.375 nan 8.280 nan 0.000 0.504 142 K N 0.345 120.114 120.400 -1.051 0.000 2.097 142 K HA 0.029 4.349 4.320 0.001 0.000 0.205 142 K C 2.612 178.907 176.600 -0.508 0.000 1.050 142 K CA 1.204 57.064 56.287 -0.712 0.000 0.938 142 K CB 0.089 32.237 32.500 -0.586 0.000 0.718 142 K HN 0.237 nan 8.250 nan 0.000 0.442 143 I N 0.133 120.359 120.570 -0.572 0.000 2.179 143 I HA -0.313 3.858 4.170 0.001 0.000 0.242 143 I C 1.965 177.739 176.117 -0.571 0.000 1.088 143 I CA 1.567 62.494 61.300 -0.622 0.000 1.357 143 I CB -0.329 37.252 38.000 -0.698 0.000 1.051 143 I HN 0.158 nan 8.210 nan 0.000 0.409 144 Y N 0.763 120.807 120.300 -0.426 0.000 2.181 144 Y HA -0.311 4.239 4.550 0.001 0.000 0.288 144 Y C 2.704 178.504 175.900 -0.167 0.000 1.146 144 Y CA 1.505 59.440 58.100 -0.275 0.000 1.164 144 Y CB -0.302 38.043 38.460 -0.191 0.000 0.982 144 Y HN 0.091 nan 8.280 nan 0.000 0.515 145 K N 0.804 121.178 120.400 -0.043 0.000 2.063 145 K HA -0.210 4.110 4.320 0.001 0.000 0.208 145 K C 2.155 178.738 176.600 -0.028 0.000 1.048 145 K CA 1.353 57.656 56.287 0.027 0.000 0.928 145 K CB -0.352 32.155 32.500 0.013 0.000 0.713 145 K HN 0.241 nan 8.250 nan 0.000 0.442 146 A N 0.585 123.338 122.820 -0.112 0.000 2.172 146 A HA -0.012 4.308 4.320 0.001 0.000 0.216 146 A C 1.724 179.265 177.584 -0.072 0.000 1.154 146 A CA 0.919 52.911 52.037 -0.075 0.000 0.701 146 A CB -0.254 18.706 19.000 -0.067 0.000 0.789 146 A HN 0.369 nan 8.150 nan 0.000 0.465 147 L N -1.829 119.317 121.223 -0.129 0.000 2.693 147 L HA 0.272 4.612 4.340 0.001 0.000 0.235 147 L C 1.514 178.379 176.870 -0.008 0.000 1.127 147 L CA 0.449 55.222 54.840 -0.112 0.000 0.914 147 L CB 0.172 42.106 42.059 -0.209 0.000 1.193 147 L HN 0.491 nan 8.230 nan 0.000 0.502 148 G N 1.011 109.822 108.800 0.019 0.000 2.160 148 G HA2 -0.271 3.689 3.960 0.001 0.000 0.251 148 G HA3 -0.271 3.689 3.960 0.001 0.000 0.251 148 G C 0.037 174.978 174.900 0.069 0.000 1.008 148 G CA 0.134 45.263 45.100 0.048 0.000 0.724 148 G HN 0.232 nan 8.290 nan 0.000 0.514 149 L N -0.406 120.878 121.223 0.102 0.000 2.352 149 L HA 0.682 5.022 4.340 0.001 0.000 0.269 149 L C 0.426 177.400 176.870 0.174 0.000 1.034 149 L CA -1.113 53.793 54.840 0.111 0.000 0.806 149 L CB 1.166 43.296 42.059 0.118 0.000 1.244 149 L HN -0.031 nan 8.230 nan 0.000 0.447 150 E N 0.685 120.942 120.200 0.095 0.000 2.214 150 E HA 0.305 4.655 4.350 0.001 0.000 0.274 150 E C -1.294 175.339 176.600 0.055 0.000 0.977 150 E CA -0.287 56.176 56.400 0.104 0.000 0.827 150 E CB 2.216 31.902 29.700 -0.024 0.000 1.130 150 E HN 0.497 nan 8.360 nan 0.000 0.394 151 W N 0.000 121.183 121.300 -0.195 0.000 2.388 151 W HA 0.000 4.660 4.660 0.001 0.000 0.303 151 W CA 0.000 57.183 57.345 -0.270 0.000 1.226 151 W CB 0.000 29.267 29.460 -0.321 0.000 1.126 151 W HN 0.000 nan 8.180 nan 0.000 0.535