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 3arn_1_C DATA FIRST_RESID 24 DATA SEQUENCE MQLRFARLSE HATAPTRGSA RAAGYDLYSA YDYTIPPMEK AVVKTDIQIA DATA SEQUENCE LPSGCYGRVA PRSGLAAKHF IDVGAGVIDE DYRGNVGVVL FNFGKEKFEV DATA SEQUENCE KKGDRIAQLI CERIFYPEIE EVQAL 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 24 M HA 0.000 nan 4.480 nan 0.000 0.227 24 M C 0.000 176.317 176.300 0.029 0.000 1.140 24 M CA 0.000 55.316 55.300 0.026 0.000 0.988 24 M CB 0.000 32.616 32.600 0.027 0.000 1.302 25 Q N 0.816 120.630 119.800 0.023 0.000 2.185 25 Q HA 0.642 4.983 4.340 0.002 0.000 0.225 25 Q C -0.522 175.485 176.000 0.012 0.000 0.983 25 Q CA -0.661 55.156 55.803 0.024 0.000 0.950 25 Q CB 1.765 30.516 28.738 0.022 0.000 1.176 25 Q HN 0.316 nan 8.270 nan 0.000 0.510 26 L N 0.968 122.185 121.223 -0.009 0.000 2.257 26 L HA 0.411 4.752 4.340 0.002 0.000 0.290 26 L C -0.639 176.236 176.870 0.007 0.000 1.044 26 L CA -0.077 54.743 54.840 -0.033 0.000 0.810 26 L CB 0.864 42.831 42.059 -0.153 0.000 1.193 26 L HN 0.561 nan 8.230 nan 0.000 0.425 27 R N 5.028 125.548 120.500 0.032 0.000 2.486 27 R HA 0.707 5.048 4.340 0.002 0.000 0.286 27 R C -1.114 175.266 176.300 0.133 0.000 0.999 27 R CA -0.458 55.665 56.100 0.039 0.000 0.993 27 R CB 1.437 31.725 30.300 -0.019 0.000 1.084 27 R HN 0.687 nan 8.270 nan 0.000 0.487 28 F N -1.016 118.898 119.950 -0.059 0.000 2.645 28 F HA 0.840 5.368 4.527 0.002 0.000 0.310 28 F C -1.637 174.143 175.800 -0.033 0.000 1.102 28 F CA -1.212 56.762 58.000 -0.043 0.000 0.952 28 F CB 1.556 40.528 39.000 -0.048 0.000 1.326 28 F HN 0.543 nan 8.300 nan 0.000 0.456 29 A N 2.062 124.826 122.820 -0.093 0.000 2.435 29 A HA 0.774 5.095 4.320 0.002 0.000 0.304 29 A C -1.047 176.590 177.584 0.089 0.000 1.064 29 A CA -1.197 50.732 52.037 -0.180 0.000 0.727 29 A CB 1.444 20.373 19.000 -0.117 0.000 1.284 29 A HN 0.864 nan 8.150 nan 0.000 0.415 30 R N 1.501 122.036 120.500 0.059 0.000 2.298 30 R HA 0.309 4.650 4.340 0.002 0.000 0.310 30 R C 0.136 176.471 176.300 0.059 0.000 1.068 30 R CA -0.205 55.966 56.100 0.118 0.000 0.957 30 R CB 0.543 30.900 30.300 0.095 0.000 1.003 30 R HN 0.707 nan 8.270 nan 0.000 0.454 31 L N 1.117 122.387 121.223 0.078 0.000 2.477 31 L HA 0.055 4.396 4.340 0.002 0.000 0.220 31 L C 0.723 177.626 176.870 0.055 0.000 1.106 31 L CA 0.366 55.242 54.840 0.061 0.000 0.851 31 L CB 0.041 42.149 42.059 0.081 0.000 0.994 31 L HN 0.671 nan 8.230 nan 0.000 0.462 32 S N -2.692 113.040 115.700 0.053 0.000 2.671 32 S HA 0.294 4.765 4.470 0.002 0.000 0.277 32 S C 0.254 174.826 174.600 -0.047 0.000 1.165 32 S CA -0.809 57.394 58.200 0.006 0.000 0.822 32 S CB 1.443 64.676 63.200 0.055 0.000 1.150 32 S HN -0.056 nan 8.310 nan 0.000 0.479 33 E N 0.330 120.436 120.200 -0.157 0.000 2.482 33 E HA -0.011 4.340 4.350 0.002 0.000 0.196 33 E C 0.734 177.223 176.600 -0.186 0.000 1.047 33 E CA 0.531 56.830 56.400 -0.169 0.000 0.869 33 E CB -0.345 29.244 29.700 -0.184 0.000 0.836 33 E HN 0.622 nan 8.360 nan 0.000 0.520 34 H N 0.199 119.223 119.070 -0.076 0.000 2.555 34 H HA 0.214 4.771 4.556 0.002 0.000 0.269 34 H C 0.744 175.986 175.328 -0.144 0.000 0.988 34 H CA 0.357 56.308 56.048 -0.163 0.000 1.178 34 H CB -0.008 29.541 29.762 -0.355 0.000 1.373 34 H HN 0.019 nan 8.280 nan 0.000 0.588 35 A N 0.973 123.807 122.820 0.023 0.000 2.351 35 A HA 0.388 4.709 4.320 0.002 0.000 0.257 35 A C 0.246 177.818 177.584 -0.020 0.000 1.087 35 A CA -0.106 51.947 52.037 0.028 0.000 0.798 35 A CB 0.431 19.478 19.000 0.079 0.000 1.033 35 A HN 0.170 nan 8.150 nan 0.000 0.488 36 T N 1.603 116.113 114.554 -0.074 0.000 2.807 36 T HA 0.566 4.917 4.350 0.002 0.000 0.279 36 T C 0.288 174.844 174.700 -0.241 0.000 0.993 36 T CA 0.296 62.248 62.100 -0.247 0.000 0.970 36 T CB 1.365 69.854 68.868 -0.632 0.000 0.950 36 T HN 1.136 nan 8.240 nan 0.000 0.441 37 A N 5.363 128.072 122.820 -0.186 0.000 2.546 37 A HA 0.398 4.719 4.320 0.002 0.000 0.243 37 A C -2.197 175.203 177.584 -0.306 0.000 1.063 37 A CA -0.748 51.100 52.037 -0.314 0.000 0.757 37 A CB -0.573 18.460 19.000 0.055 0.000 0.991 37 A HN 0.481 nan 8.150 nan 0.000 0.503 38 P HA 0.209 nan 4.420 nan 0.000 0.267 38 P C 0.062 177.477 177.300 0.191 0.000 1.200 38 P CA 0.398 63.500 63.100 0.003 0.000 0.772 38 P CB 0.641 32.237 31.700 -0.173 0.000 0.855 39 T N -0.086 114.698 114.554 0.383 0.000 2.906 39 T HA 0.688 5.039 4.350 0.002 0.000 0.295 39 T C -0.796 173.967 174.700 0.104 0.000 1.075 39 T CA -1.071 61.207 62.100 0.297 0.000 1.005 39 T CB 1.940 70.952 68.868 0.241 0.000 1.136 39 T HN 0.354 nan 8.240 nan 0.000 0.498 40 R N 0.159 120.599 120.500 -0.100 0.000 2.539 40 R HA 0.499 4.840 4.340 0.002 0.000 0.295 40 R C 1.096 177.301 176.300 -0.159 0.000 1.138 40 R CA -0.422 55.477 56.100 -0.334 0.000 0.936 40 R CB 0.885 30.652 30.300 -0.888 0.000 1.182 40 R HN 0.978 nan 8.270 nan 0.000 0.459 41 G N 1.255 109.997 108.800 -0.098 0.000 2.403 41 G HA2 -0.153 3.808 3.960 0.002 0.000 0.216 41 G HA3 -0.153 3.808 3.960 0.002 0.000 0.216 41 G C 0.382 175.247 174.900 -0.058 0.000 1.154 41 G CA 0.533 45.604 45.100 -0.049 0.000 0.784 41 G HN 0.476 nan 8.290 nan 0.000 0.538 42 S N -0.472 115.177 115.700 -0.085 0.000 2.525 42 S HA 0.584 5.055 4.470 0.002 0.000 0.290 42 S C 1.338 175.886 174.600 -0.087 0.000 1.152 42 S CA 0.189 58.347 58.200 -0.071 0.000 1.072 42 S CB 1.662 64.822 63.200 -0.066 0.000 1.027 42 S HN 0.427 nan 8.310 nan 0.000 0.500 43 A N 4.726 127.512 122.820 -0.057 0.000 2.067 43 A HA 0.071 4.392 4.320 0.002 0.000 0.219 43 A C 1.866 179.416 177.584 -0.058 0.000 1.158 43 A CA 0.806 52.813 52.037 -0.050 0.000 0.661 43 A CB -0.181 18.805 19.000 -0.023 0.000 0.801 43 A HN 0.763 nan 8.150 nan 0.000 0.452 44 R N -0.644 119.821 120.500 -0.058 0.000 2.509 44 R HA 0.355 4.696 4.340 0.002 0.000 0.300 44 R C 0.372 176.631 176.300 -0.067 0.000 0.985 44 R CA 0.516 56.584 56.100 -0.052 0.000 1.092 44 R CB -0.333 29.945 30.300 -0.037 0.000 1.237 44 R HN 0.406 nan 8.270 nan 0.000 0.546 45 A N 0.493 123.255 122.820 -0.095 0.000 2.445 45 A HA 0.426 4.747 4.320 0.002 0.000 0.242 45 A C 1.386 178.904 177.584 -0.111 0.000 1.075 45 A CA 0.480 52.453 52.037 -0.107 0.000 0.777 45 A CB 0.557 19.473 19.000 -0.140 0.000 1.013 45 A HN 0.312 nan 8.150 nan 0.000 0.493 46 A N 2.083 124.851 122.820 -0.087 0.000 1.969 46 A HA 0.392 4.713 4.320 0.002 0.000 0.218 46 A C 1.218 178.758 177.584 -0.072 0.000 1.169 46 A CA 1.583 53.578 52.037 -0.071 0.000 0.635 46 A CB -0.449 18.515 19.000 -0.059 0.000 0.810 46 A HN 1.677 nan 8.150 nan 0.000 0.445 47 G N -2.797 105.944 108.800 -0.099 0.000 2.619 47 G HA2 0.515 4.476 3.960 0.002 0.000 0.296 47 G HA3 0.515 4.476 3.960 0.002 0.000 0.296 47 G C -1.276 173.540 174.900 -0.140 0.000 1.334 47 G CA -0.615 44.449 45.100 -0.061 0.000 0.934 47 G HN 0.073 nan 8.290 nan 0.000 0.476 48 Y N 0.814 121.086 120.300 -0.047 0.000 2.309 48 Y HA 0.205 4.756 4.550 0.002 0.000 0.327 48 Y C 0.643 176.501 175.900 -0.070 0.000 1.172 48 Y CA -0.053 58.020 58.100 -0.046 0.000 1.280 48 Y CB 1.047 39.480 38.460 -0.044 0.000 1.234 48 Y HN 0.325 nan 8.280 nan 0.000 0.512 49 D N 3.833 124.249 120.400 0.026 0.000 2.389 49 D HA 0.168 4.809 4.640 0.002 0.000 0.247 49 D C -0.494 175.744 176.300 -0.103 0.000 1.128 49 D CA 0.254 54.182 54.000 -0.120 0.000 0.884 49 D CB 0.881 41.517 40.800 -0.274 0.000 1.194 49 D HN 0.371 nan 8.370 nan 0.000 0.441 50 L N 2.407 123.536 121.223 -0.158 0.000 2.317 50 L HA 0.364 4.705 4.340 0.002 0.000 0.281 50 L C -0.542 176.231 176.870 -0.161 0.000 1.024 50 L CA -0.849 53.953 54.840 -0.063 0.000 0.810 50 L CB 0.746 42.792 42.059 -0.023 0.000 1.240 50 L HN 0.284 nan 8.230 nan 0.000 0.427 51 Y N 0.715 121.013 120.300 -0.004 0.000 2.468 51 Y HA 0.279 4.830 4.550 0.002 0.000 0.342 51 Y C 0.588 176.506 175.900 0.029 0.000 1.021 51 Y CA -0.316 57.790 58.100 0.010 0.000 1.079 51 Y CB 2.236 40.693 38.460 -0.006 0.000 1.226 51 Y HN 0.486 nan 8.280 nan 0.000 0.460 52 S N 1.084 116.898 115.700 0.190 0.000 2.564 52 S HA 0.389 4.860 4.470 0.002 0.000 0.278 52 S C 0.832 175.504 174.600 0.121 0.000 1.333 52 S CA 0.045 58.357 58.200 0.187 0.000 1.048 52 S CB 0.670 64.003 63.200 0.221 0.000 0.900 52 S HN 0.846 nan 8.310 nan 0.000 0.505 53 A N 4.016 126.873 122.820 0.060 0.000 2.238 53 A HA 0.384 4.705 4.320 0.002 0.000 0.210 53 A C -0.340 176.730 177.584 -0.857 0.000 1.179 53 A CA 0.373 52.219 52.037 -0.319 0.000 0.827 53 A CB -0.061 18.766 19.000 -0.289 0.000 0.856 53 A HN 0.790 nan 8.150 nan 0.000 0.488 54 Y N -1.154 119.169 120.300 0.038 0.000 2.625 54 Y HA 0.411 4.962 4.550 0.001 0.000 0.338 54 Y C -1.001 174.794 175.900 -0.175 0.000 1.123 54 Y CA -1.799 56.188 58.100 -0.189 0.000 1.046 54 Y CB 0.953 39.180 38.460 -0.387 0.000 1.299 54 Y HN -0.016 nan 8.280 nan 0.000 0.464 55 D N 0.983 121.309 120.400 -0.123 0.000 2.304 55 D HA 0.275 4.916 4.640 0.002 0.000 0.250 55 D C -1.173 174.923 176.300 -0.340 0.000 1.107 55 D CA 0.482 54.409 54.000 -0.120 0.000 0.885 55 D CB 0.660 41.397 40.800 -0.105 0.000 1.192 55 D HN 0.360 nan 8.370 nan 0.000 0.436 56 Y N -0.348 119.962 120.300 0.016 0.000 2.553 56 Y HA 0.352 4.902 4.550 0.001 0.000 0.347 56 Y C 0.239 176.132 175.900 -0.012 0.000 1.019 56 Y CA -0.835 57.275 58.100 0.017 0.000 1.032 56 Y CB 2.302 40.790 38.460 0.046 0.000 1.284 56 Y HN 0.027 nan 8.280 nan 0.000 0.466 57 T N 4.166 118.813 114.554 0.155 0.000 2.809 57 T HA 0.573 4.924 4.350 0.002 0.000 0.284 57 T C -0.661 174.108 174.700 0.116 0.000 0.992 57 T CA -0.485 61.666 62.100 0.084 0.000 0.957 57 T CB 0.264 69.153 68.868 0.035 0.000 0.942 57 T HN 0.348 nan 8.240 nan 0.000 0.439 58 I N 5.727 126.376 120.570 0.132 0.000 2.354 58 I HA 0.317 4.487 4.170 0.002 0.000 0.286 58 I C -2.337 173.836 176.117 0.093 0.000 1.007 58 I CA -2.604 58.768 61.300 0.121 0.000 1.167 58 I CB 1.759 39.851 38.000 0.153 0.000 1.320 58 I HN 0.271 nan 8.210 nan 0.000 0.458 59 P HA 0.151 nan 4.420 nan 0.000 0.271 59 P C -2.482 174.834 177.300 0.027 0.000 1.233 59 P CA -1.137 61.988 63.100 0.041 0.000 0.789 59 P CB -0.267 31.448 31.700 0.024 0.000 0.951 60 P HA -0.021 nan 4.420 nan 0.000 0.265 60 P C 0.240 177.528 177.300 -0.022 0.000 1.187 60 P CA 0.720 63.823 63.100 0.006 0.000 0.766 60 P CB -0.191 31.520 31.700 0.019 0.000 0.820 61 M N -1.547 118.022 119.600 -0.052 0.000 2.682 61 M HA -0.211 4.270 4.480 0.002 0.000 0.196 61 M C -0.079 176.170 176.300 -0.086 0.000 0.542 61 M CA 1.375 56.644 55.300 -0.052 0.000 0.593 61 M CB -2.504 30.087 32.600 -0.015 0.000 2.183 61 M HN 0.510 nan 8.290 nan 0.000 0.663 62 E N 0.345 120.484 120.200 -0.102 0.000 2.355 62 E HA 0.726 5.077 4.350 0.002 0.000 0.261 62 E C 0.051 176.600 176.600 -0.086 0.000 0.943 62 E CA -0.938 55.416 56.400 -0.077 0.000 0.806 62 E CB 2.282 31.968 29.700 -0.024 0.000 1.286 62 E HN 0.412 nan 8.360 nan 0.000 0.424 63 K N -0.795 119.592 120.400 -0.021 0.000 2.444 63 K HA 0.877 5.198 4.320 0.002 0.000 0.252 63 K C -1.388 175.232 176.600 0.034 0.000 0.993 63 K CA -1.053 55.275 56.287 0.068 0.000 0.847 63 K CB 2.218 34.826 32.500 0.180 0.000 1.340 63 K HN 0.434 nan 8.250 nan 0.000 0.446 64 A N 0.815 123.633 122.820 -0.003 0.000 2.574 64 A HA 0.515 4.836 4.320 0.002 0.000 0.297 64 A C -1.406 176.094 177.584 -0.140 0.000 1.062 64 A CA -0.844 51.156 52.037 -0.063 0.000 0.686 64 A CB 1.913 20.847 19.000 -0.111 0.000 1.285 64 A HN 0.361 nan 8.150 nan 0.000 0.403 65 V N 2.173 122.008 119.914 -0.131 0.000 2.348 65 V HA 0.328 4.449 4.120 0.002 0.000 0.270 65 V C -0.142 175.782 176.094 -0.284 0.000 1.037 65 V CA -0.387 61.826 62.300 -0.145 0.000 0.872 65 V CB 1.051 32.848 31.823 -0.044 0.000 1.002 65 V HN 0.596 nan 8.190 nan 0.000 0.464 66 V N 6.455 126.149 119.914 -0.367 0.000 2.364 66 V HA 0.286 4.407 4.120 0.002 0.000 0.272 66 V C 0.454 176.522 176.094 -0.044 0.000 1.036 66 V CA -0.770 61.224 62.300 -0.510 0.000 0.880 66 V CB 1.046 32.601 31.823 -0.447 0.000 0.991 66 V HN 0.785 nan 8.190 nan 0.000 0.460 67 K N 2.571 123.103 120.400 0.220 0.000 2.249 67 K HA 0.280 4.601 4.320 0.002 0.000 0.280 67 K C 1.137 177.910 176.600 0.288 0.000 1.033 67 K CA 0.087 56.544 56.287 0.283 0.000 0.946 67 K CB 1.158 33.898 32.500 0.400 0.000 1.005 67 K HN 0.834 nan 8.250 nan 0.000 0.469 68 T N -2.116 112.559 114.554 0.202 0.000 3.037 68 T HA -0.007 4.344 4.350 0.002 0.000 0.251 68 T C 0.115 174.914 174.700 0.165 0.000 1.079 68 T CA -0.097 62.103 62.100 0.166 0.000 1.067 68 T CB -0.060 68.885 68.868 0.129 0.000 0.948 68 T HN 0.640 nan 8.240 nan 0.000 0.496 69 D N 1.534 122.057 120.400 0.204 0.000 2.751 69 D HA -0.128 4.513 4.640 0.002 0.000 0.233 69 D C -0.090 176.302 176.300 0.153 0.000 1.149 69 D CA 1.031 55.144 54.000 0.189 0.000 0.682 69 D CB -1.764 39.152 40.800 0.192 0.000 1.068 69 D HN 0.881 nan 8.370 nan 0.000 0.429 70 I N -2.811 117.853 120.570 0.156 0.000 2.846 70 I HA 0.583 4.754 4.170 0.002 0.000 0.307 70 I C -0.117 176.093 176.117 0.155 0.000 1.053 70 I CA -1.105 60.301 61.300 0.177 0.000 1.050 70 I CB 2.005 40.123 38.000 0.197 0.000 1.239 70 I HN -0.113 nan 8.210 nan 0.000 0.439 71 Q N 5.233 125.118 119.800 0.141 0.000 2.301 71 Q HA 0.796 5.137 4.340 0.002 0.000 0.267 71 Q C -0.972 175.105 176.000 0.129 0.000 1.035 71 Q CA -0.924 54.930 55.803 0.085 0.000 0.856 71 Q CB 2.880 31.613 28.738 -0.009 0.000 1.337 71 Q HN 0.849 nan 8.270 nan 0.000 0.450 72 I N -2.374 118.261 120.570 0.107 0.000 2.892 72 I HA 0.924 5.095 4.170 0.002 0.000 0.306 72 I C -1.310 174.852 176.117 0.075 0.000 1.078 72 I CA -1.440 59.932 61.300 0.120 0.000 1.032 72 I CB 2.436 40.508 38.000 0.120 0.000 1.229 72 I HN 0.732 nan 8.210 nan 0.000 0.435 73 A N 5.336 128.195 122.820 0.063 0.000 2.410 73 A HA 0.697 5.018 4.320 0.002 0.000 0.289 73 A C -0.790 176.821 177.584 0.046 0.000 1.200 73 A CA -0.454 51.609 52.037 0.043 0.000 0.751 73 A CB 0.632 19.642 19.000 0.017 0.000 1.161 73 A HN 0.722 nan 8.150 nan 0.000 0.459 74 L N 2.914 124.174 121.223 0.061 0.000 2.436 74 L HA 0.347 4.688 4.340 0.002 0.000 0.265 74 L C -1.826 175.072 176.870 0.047 0.000 1.168 74 L CA -1.684 53.189 54.840 0.055 0.000 0.815 74 L CB 0.562 42.670 42.059 0.082 0.000 1.109 74 L HN 0.438 nan 8.230 nan 0.000 0.462 75 P HA -0.030 nan 4.420 nan 0.000 0.266 75 P C -0.480 176.852 177.300 0.054 0.000 1.193 75 P CA -0.116 63.007 63.100 0.039 0.000 0.770 75 P CB 0.526 32.248 31.700 0.036 0.000 0.836 76 S N 1.262 116.990 115.700 0.046 0.000 2.560 76 S HA 0.365 4.836 4.470 0.002 0.000 0.284 76 S C 1.376 176.033 174.600 0.094 0.000 1.327 76 S CA 1.036 59.267 58.200 0.052 0.000 1.055 76 S CB -0.984 62.233 63.200 0.029 0.000 0.868 76 S HN 0.889 nan 8.310 nan 0.000 0.506 77 G N 2.018 110.918 108.800 0.166 0.000 2.176 77 G HA2 -0.213 3.748 3.960 0.002 0.000 0.232 77 G HA3 -0.213 3.748 3.960 0.002 0.000 0.232 77 G C 0.269 175.295 174.900 0.211 0.000 0.986 77 G CA 0.020 45.260 45.100 0.232 0.000 0.643 77 G HN 1.707 nan 8.290 nan 0.000 0.522 78 C N -0.820 118.606 119.300 0.210 0.000 3.080 78 C HA 0.988 5.449 4.460 0.002 0.000 0.307 78 C C -0.051 175.073 174.990 0.223 0.000 1.311 78 C CA -1.194 57.894 59.018 0.118 0.000 1.533 78 C CB 1.046 28.782 27.740 -0.007 0.000 1.970 78 C HN 1.369 nan 8.230 nan 0.000 0.467 79 Y N 0.210 120.550 120.300 0.065 0.000 2.631 79 Y HA 0.814 5.365 4.550 0.001 0.000 0.328 79 Y C 0.131 176.059 175.900 0.048 0.000 1.118 79 Y CA -0.759 57.386 58.100 0.075 0.000 1.206 79 Y CB 0.823 39.308 38.460 0.043 0.000 1.337 79 Y HN 1.079 nan 8.280 nan 0.000 0.515 80 G N 1.920 110.773 108.800 0.089 0.000 2.377 80 G HA2 0.433 4.393 3.960 0.002 0.000 0.316 80 G HA3 0.433 4.393 3.960 0.002 0.000 0.316 80 G C -1.177 173.744 174.900 0.035 0.000 1.115 80 G CA -1.041 44.045 45.100 -0.025 0.000 0.952 80 G HN 0.774 nan 8.290 nan 0.000 0.441 81 R N 2.793 123.208 120.500 -0.143 0.000 2.265 81 R HA 0.401 4.741 4.340 0.002 0.000 0.319 81 R C -0.469 175.836 176.300 0.009 0.000 1.006 81 R CA -0.520 55.607 56.100 0.045 0.000 0.880 81 R CB 1.136 31.430 30.300 -0.011 0.000 1.077 81 R HN 0.275 nan 8.270 nan 0.000 0.454 82 V N 4.662 124.590 119.914 0.023 0.000 2.427 82 V HA 0.394 4.515 4.120 0.002 0.000 0.268 82 V C 0.337 176.412 176.094 -0.031 0.000 1.046 82 V CA -0.163 62.127 62.300 -0.017 0.000 0.970 82 V CB 0.666 32.467 31.823 -0.037 0.000 1.001 82 V HN 0.913 nan 8.190 nan 0.000 0.476 83 A N 7.690 130.488 122.820 -0.038 0.000 2.386 83 A HA 0.978 5.299 4.320 0.002 0.000 0.308 83 A C -2.897 174.655 177.584 -0.053 0.000 1.128 83 A CA -2.113 49.901 52.037 -0.039 0.000 0.789 83 A CB 1.696 20.678 19.000 -0.031 0.000 1.325 83 A HN 0.608 nan 8.150 nan 0.000 0.437 84 P HA 0.312 nan 4.420 nan 0.000 0.275 84 P C -0.642 176.631 177.300 -0.045 0.000 1.228 84 P CA -0.198 62.871 63.100 -0.050 0.000 0.786 84 P CB 0.513 32.196 31.700 -0.028 0.000 0.927 85 R N 1.263 121.735 120.500 -0.047 0.000 2.490 85 R HA 0.187 4.528 4.340 0.002 0.000 0.280 85 R C 1.262 177.547 176.300 -0.024 0.000 1.077 85 R CA -0.017 56.060 56.100 -0.038 0.000 1.065 85 R CB 0.217 30.497 30.300 -0.034 0.000 1.003 85 R HN 0.489 nan 8.270 nan 0.000 0.470 86 S N 1.506 117.192 115.700 -0.023 0.000 2.371 86 S HA -0.098 4.373 4.470 0.002 0.000 0.224 86 S C 1.906 176.498 174.600 -0.013 0.000 1.029 86 S CA 1.298 59.486 58.200 -0.020 0.000 0.978 86 S CB -0.087 63.098 63.200 -0.024 0.000 0.833 86 S HN 0.908 nan 8.310 nan 0.000 0.466 87 G N 1.994 110.794 108.800 0.000 0.000 2.402 87 G HA2 -0.104 3.857 3.960 0.002 0.000 0.216 87 G HA3 -0.104 3.857 3.960 0.002 0.000 0.216 87 G C 1.319 176.247 174.900 0.048 0.000 1.162 87 G CA 0.482 45.591 45.100 0.016 0.000 0.777 87 G HN 0.416 nan 8.290 nan 0.000 0.539 88 L N 0.648 121.917 121.223 0.077 0.000 2.079 88 L HA -0.136 4.204 4.340 0.002 0.000 0.210 88 L C 3.380 180.273 176.870 0.038 0.000 1.081 88 L CA 1.111 56.012 54.840 0.101 0.000 0.752 88 L CB -0.462 41.599 42.059 0.004 0.000 0.896 88 L HN 0.339 nan 8.230 nan 0.000 0.433 89 A N -0.008 122.818 122.820 0.010 0.000 1.854 89 A HA -0.075 4.246 4.320 0.002 0.000 0.214 89 A C 2.513 180.086 177.584 -0.018 0.000 1.192 89 A CA 1.574 53.625 52.037 0.023 0.000 0.611 89 A CB -0.652 18.357 19.000 0.014 0.000 0.832 89 A HN 0.373 nan 8.150 nan 0.000 0.442 90 A N -0.572 122.216 122.820 -0.054 0.000 1.968 90 A HA -0.051 4.270 4.320 0.002 0.000 0.217 90 A C 2.080 179.584 177.584 -0.133 0.000 1.169 90 A CA 1.669 53.644 52.037 -0.102 0.000 0.638 90 A CB -0.255 18.695 19.000 -0.083 0.000 0.812 90 A HN 0.527 nan 8.150 nan 0.000 0.446 91 K N -1.836 118.469 120.400 -0.158 0.000 2.284 91 K HA 0.094 4.415 4.320 0.002 0.000 0.198 91 K C 0.729 177.031 176.600 -0.496 0.000 1.048 91 K CA 0.799 56.880 56.287 -0.343 0.000 0.987 91 K CB 0.157 32.395 32.500 -0.437 0.000 0.800 91 K HN 0.528 nan 8.250 nan 0.000 0.486 92 H N -1.521 117.589 119.070 0.066 0.000 3.078 92 H HA 0.130 4.687 4.556 0.001 0.000 0.263 92 H C -0.461 174.958 175.328 0.152 0.000 1.177 92 H CA -0.318 55.794 56.048 0.106 0.000 1.128 92 H CB 0.647 30.466 29.762 0.096 0.000 1.623 92 H HN 0.010 nan 8.280 nan 0.000 0.592 93 F N 1.436 121.407 119.950 0.035 0.000 3.080 93 F HA -0.223 4.304 4.527 0.001 0.000 0.292 93 F C -0.786 175.030 175.800 0.026 0.000 0.891 93 F CA -0.229 57.810 58.000 0.065 0.000 1.086 93 F CB -1.415 37.653 39.000 0.113 0.000 1.095 93 F HN 0.003 nan 8.300 nan 0.000 0.633 94 I N 0.890 121.530 120.570 0.116 0.000 2.392 94 I HA 0.349 4.520 4.170 0.002 0.000 0.295 94 I C 0.473 176.589 176.117 -0.002 0.000 0.985 94 I CA -0.263 60.961 61.300 -0.126 0.000 1.221 94 I CB 1.489 39.214 38.000 -0.457 0.000 1.366 94 I HN 0.080 nan 8.210 nan 0.000 0.467 95 D N 4.240 124.624 120.400 -0.026 0.000 2.493 95 D HA 0.590 5.231 4.640 0.002 0.000 0.239 95 D C -1.283 174.896 176.300 -0.201 0.000 1.049 95 D CA -0.326 53.694 54.000 0.033 0.000 1.008 95 D CB 2.441 43.442 40.800 0.335 0.000 1.398 95 D HN 0.106 nan 8.370 nan 0.000 0.513 96 V N 1.166 120.946 119.914 -0.223 0.000 2.459 96 V HA 0.775 4.896 4.120 0.002 0.000 0.295 96 V C 0.933 176.703 176.094 -0.540 0.000 1.029 96 V CA -0.415 61.654 62.300 -0.385 0.000 0.874 96 V CB 1.239 32.936 31.823 -0.210 0.000 0.985 96 V HN 0.630 nan 8.190 nan 0.000 0.438 97 G N 2.228 110.460 108.800 -0.947 0.000 2.613 97 G HA2 0.719 4.680 3.960 0.002 0.000 0.303 97 G HA3 0.719 4.680 3.960 0.002 0.000 0.303 97 G C 0.426 175.141 174.900 -0.309 0.000 1.312 97 G CA 0.303 44.946 45.100 -0.762 0.000 1.036 97 G HN 1.488 nan 8.290 nan 0.000 0.513 98 A N -1.344 121.406 122.820 -0.117 0.000 5.308 98 A HA 0.247 4.568 4.320 0.002 0.000 0.321 98 A C 2.316 179.856 177.584 -0.073 0.000 1.849 98 A CA 3.413 55.407 52.037 -0.072 0.000 0.713 98 A CB -1.408 17.540 19.000 -0.085 0.000 1.360 98 A HN 2.915 nan 8.150 nan 0.000 0.384 99 G N -4.222 104.533 108.800 -0.075 0.000 2.195 99 G HA2 0.121 4.082 3.960 0.002 0.000 0.224 99 G HA3 0.121 4.082 3.960 0.002 0.000 0.224 99 G C 0.377 175.295 174.900 0.031 0.000 0.990 99 G CA 0.692 45.771 45.100 -0.035 0.000 0.639 99 G HN 1.980 nan 8.290 nan 0.000 0.514 100 V N 2.564 122.471 119.914 -0.010 0.000 2.320 100 V HA 0.491 4.612 4.120 0.002 0.000 0.265 100 V C 0.568 176.660 176.094 -0.004 0.000 1.048 100 V CA -0.330 61.965 62.300 -0.008 0.000 0.865 100 V CB 1.056 32.776 31.823 -0.170 0.000 1.043 100 V HN 0.318 nan 8.190 nan 0.000 0.474 101 I N 4.432 125.073 120.570 0.118 0.000 2.312 101 I HA 0.312 4.483 4.170 0.002 0.000 0.290 101 I C 0.127 176.340 176.117 0.160 0.000 1.008 101 I CA -0.510 60.818 61.300 0.047 0.000 1.226 101 I CB 1.181 39.231 38.000 0.084 0.000 1.371 101 I HN 0.476 nan 8.210 nan 0.000 0.468 102 D N 5.422 125.891 120.400 0.114 0.000 2.382 102 D HA -0.037 4.604 4.640 0.002 0.000 0.240 102 D C 1.068 177.507 176.300 0.232 0.000 1.146 102 D CA 0.047 54.156 54.000 0.181 0.000 0.897 102 D CB 1.161 42.049 40.800 0.147 0.000 1.197 102 D HN 0.570 nan 8.370 nan 0.000 0.432 103 E N 0.572 120.918 120.200 0.243 0.000 2.160 103 E HA -0.211 4.140 4.350 0.002 0.000 0.195 103 E C 0.530 177.217 176.600 0.145 0.000 0.991 103 E CA 0.994 57.513 56.400 0.199 0.000 0.810 103 E CB 0.252 30.074 29.700 0.203 0.000 0.742 103 E HN 0.428 nan 8.360 nan 0.000 0.466 104 D N -0.858 119.625 120.400 0.138 0.000 2.340 104 D HA -0.118 4.523 4.640 0.002 0.000 0.217 104 D C -0.057 176.320 176.300 0.128 0.000 1.081 104 D CA -0.374 53.685 54.000 0.099 0.000 0.842 104 D CB -0.710 40.128 40.800 0.063 0.000 0.934 104 D HN 0.127 nan 8.370 nan 0.000 0.511 105 Y N 1.867 122.199 120.300 0.053 0.000 2.496 105 Y HA 0.273 4.824 4.550 0.002 0.000 0.334 105 Y C 0.713 176.641 175.900 0.046 0.000 1.080 105 Y CA -0.255 57.874 58.100 0.049 0.000 1.355 105 Y CB 0.686 39.180 38.460 0.058 0.000 1.193 105 Y HN -0.239 nan 8.280 nan 0.000 0.523 106 R N 4.246 124.380 120.500 -0.610 0.000 2.565 106 R HA 0.261 4.602 4.340 0.002 0.000 0.347 106 R C 0.489 176.426 176.300 -0.605 0.000 1.010 106 R CA 0.286 56.114 56.100 -0.453 0.000 1.126 106 R CB 0.514 30.690 30.300 -0.207 0.000 1.331 106 R HN 0.868 nan 8.270 nan 0.000 0.552 107 G N 0.475 108.500 108.800 -1.292 0.000 2.525 107 G HA2 0.018 3.979 3.960 0.002 0.000 0.287 107 G HA3 0.018 3.979 3.960 0.002 0.000 0.287 107 G C -0.156 174.616 174.900 -0.212 0.000 1.350 107 G CA -0.408 44.294 45.100 -0.663 0.000 1.039 107 G HN 0.065 nan 8.290 nan 0.000 0.513 108 N N -0.525 118.230 118.700 0.091 0.000 2.475 108 N HA 0.053 4.794 4.740 0.002 0.000 0.267 108 N C -0.055 175.653 175.510 0.329 0.000 1.169 108 N CA -0.150 53.014 53.050 0.189 0.000 0.947 108 N CB 1.085 39.675 38.487 0.173 0.000 1.061 108 N HN 0.037 nan 8.380 nan 0.000 0.466 109 V N 2.765 122.847 119.914 0.280 0.000 2.470 109 V HA 0.352 4.473 4.120 0.002 0.000 0.276 109 V C 1.116 177.296 176.094 0.144 0.000 1.040 109 V CA -0.307 62.142 62.300 0.247 0.000 1.008 109 V CB 0.673 32.606 31.823 0.183 0.000 0.990 109 V HN 0.720 nan 8.190 nan 0.000 0.477 110 G N 3.945 112.795 108.800 0.082 0.000 2.416 110 G HA2 0.592 4.553 3.960 0.002 0.000 0.329 110 G HA3 0.592 4.553 3.960 0.002 0.000 0.329 110 G C -1.097 173.785 174.900 -0.030 0.000 1.173 110 G CA -0.452 44.667 45.100 0.031 0.000 0.929 110 G HN 0.532 nan 8.290 nan 0.000 0.475 111 V N 2.175 122.053 119.914 -0.061 0.000 2.384 111 V HA 0.262 4.383 4.120 0.002 0.000 0.287 111 V C 0.002 175.995 176.094 -0.167 0.000 1.020 111 V CA -0.674 61.561 62.300 -0.109 0.000 0.850 111 V CB 1.597 33.361 31.823 -0.097 0.000 0.987 111 V HN 0.513 nan 8.190 nan 0.000 0.436 112 V N 7.217 127.003 119.914 -0.213 0.000 2.353 112 V HA 0.327 4.448 4.120 0.002 0.000 0.264 112 V C 0.107 175.948 176.094 -0.422 0.000 1.049 112 V CA -0.122 62.016 62.300 -0.270 0.000 0.896 112 V CB 0.781 32.439 31.823 -0.275 0.000 1.025 112 V HN 0.590 nan 8.190 nan 0.000 0.475 113 L N 5.484 126.526 121.223 -0.303 0.000 2.309 113 L HA 0.592 4.933 4.340 0.002 0.000 0.282 113 L C -0.737 176.028 176.870 -0.175 0.000 1.036 113 L CA -0.384 54.274 54.840 -0.304 0.000 0.806 113 L CB 1.447 43.394 42.059 -0.187 0.000 1.220 113 L HN 0.393 nan 8.230 nan 0.000 0.429 114 F N 1.513 121.255 119.950 -0.347 0.000 2.444 114 F HA 0.306 4.834 4.527 0.001 0.000 0.342 114 F C 0.358 175.729 175.800 -0.715 0.000 1.121 114 F CA -1.523 56.121 58.000 -0.594 0.000 0.997 114 F CB 1.281 39.736 39.000 -0.909 0.000 1.130 114 F HN 0.349 nan 8.300 nan 0.000 0.454 115 N N 3.071 121.521 118.700 -0.416 0.000 2.546 115 N HA 0.218 4.959 4.740 0.002 0.000 0.238 115 N C -0.474 174.788 175.510 -0.414 0.000 0.984 115 N CA -0.241 52.608 53.050 -0.336 0.000 0.935 115 N CB 0.048 38.468 38.487 -0.111 0.000 1.122 115 N HN 0.277 nan 8.380 nan 0.000 0.510 116 F N 0.722 120.481 119.950 -0.318 0.000 2.693 116 F HA 0.414 4.942 4.527 0.001 0.000 0.303 116 F C 1.754 177.067 175.800 -0.811 0.000 1.097 116 F CA -0.529 57.055 58.000 -0.694 0.000 1.330 116 F CB -0.193 38.081 39.000 -1.210 0.000 1.067 116 F HN 0.393 nan 8.300 nan 0.000 0.565 117 G N 0.086 108.770 108.800 -0.193 0.000 2.616 117 G HA2 0.142 4.103 3.960 0.002 0.000 0.268 117 G HA3 0.142 4.103 3.960 0.002 0.000 0.268 117 G C 0.863 175.786 174.900 0.039 0.000 1.213 117 G CA -0.438 44.691 45.100 0.049 0.000 0.926 117 G HN 0.198 nan 8.290 nan 0.000 0.523 118 K N -0.494 119.965 120.400 0.099 0.000 2.379 118 K HA 0.093 4.414 4.320 0.002 0.000 0.194 118 K C 0.467 177.113 176.600 0.076 0.000 1.031 118 K CA 0.523 56.854 56.287 0.073 0.000 1.037 118 K CB 0.350 32.899 32.500 0.082 0.000 0.824 118 K HN 0.536 nan 8.250 nan 0.000 0.516 119 E N 1.536 121.798 120.200 0.105 0.000 2.221 119 E HA 0.123 4.474 4.350 0.002 0.000 0.268 119 E C -0.882 175.786 176.600 0.114 0.000 0.933 119 E CA -0.835 55.626 56.400 0.102 0.000 0.809 119 E CB 1.518 31.290 29.700 0.120 0.000 1.190 119 E HN 0.055 nan 8.360 nan 0.000 0.406 120 K N 1.039 121.493 120.400 0.090 0.000 2.440 120 K HA 0.108 4.429 4.320 0.002 0.000 0.270 120 K C -0.803 175.890 176.600 0.156 0.000 0.980 120 K CA 0.015 56.362 56.287 0.099 0.000 0.953 120 K CB 0.519 33.052 32.500 0.055 0.000 0.925 120 K HN 0.368 nan 8.250 nan 0.000 0.497 121 F N 1.511 121.459 119.950 -0.004 0.000 2.449 121 F HA 0.258 4.786 4.527 0.001 0.000 0.342 121 F C -0.776 175.015 175.800 -0.015 0.000 1.127 121 F CA -0.869 57.115 58.000 -0.026 0.000 0.975 121 F CB 1.553 40.536 39.000 -0.028 0.000 1.146 121 F HN 0.529 nan 8.300 nan 0.000 0.444 122 E N 5.322 125.107 120.200 -0.692 0.000 2.200 122 E HA 0.332 4.683 4.350 0.002 0.000 0.283 122 E C -0.924 175.272 176.600 -0.673 0.000 1.015 122 E CA -0.474 55.645 56.400 -0.470 0.000 0.819 122 E CB 2.217 31.727 29.700 -0.317 0.000 1.081 122 E HN 0.367 nan 8.360 nan 0.000 0.397 123 V N 4.444 124.209 119.914 -0.249 0.000 2.394 123 V HA 0.210 4.331 4.120 0.002 0.000 0.282 123 V C 0.211 176.295 176.094 -0.016 0.000 1.031 123 V CA -0.749 61.495 62.300 -0.093 0.000 0.881 123 V CB 1.386 33.315 31.823 0.176 0.000 0.982 123 V HN 0.382 nan 8.190 nan 0.000 0.451 124 K N 3.497 123.876 120.400 -0.036 0.000 2.123 124 K HA 0.375 4.696 4.320 0.002 0.000 0.259 124 K C 0.013 176.628 176.600 0.025 0.000 0.960 124 K CA -0.957 55.321 56.287 -0.015 0.000 0.872 124 K CB 1.314 33.791 32.500 -0.037 0.000 1.079 124 K HN 0.505 nan 8.250 nan 0.000 0.440 125 K N 0.756 121.156 120.400 -0.001 0.000 2.530 125 K HA -0.105 4.216 4.320 0.002 0.000 0.280 125 K C 0.662 177.276 176.600 0.024 0.000 1.004 125 K CA 1.692 57.971 56.287 -0.014 0.000 1.071 125 K CB -0.099 32.335 32.500 -0.110 0.000 0.876 125 K HN 0.834 nan 8.250 nan 0.000 0.487 126 G N 3.410 112.255 108.800 0.076 0.000 2.195 126 G HA2 -0.204 3.757 3.960 0.002 0.000 0.246 126 G HA3 -0.204 3.757 3.960 0.002 0.000 0.246 126 G C -0.225 174.828 174.900 0.255 0.000 0.984 126 G CA 0.265 45.452 45.100 0.146 0.000 0.633 126 G HN 0.687 nan 8.290 nan 0.000 0.525 127 D N 0.599 121.091 120.400 0.153 0.000 2.341 127 D HA 0.463 5.104 4.640 0.002 0.000 0.245 127 D C 1.024 177.341 176.300 0.029 0.000 1.106 127 D CA -0.133 53.926 54.000 0.099 0.000 0.905 127 D CB 0.515 41.346 40.800 0.051 0.000 1.202 127 D HN 0.345 nan 8.370 nan 0.000 0.426 128 R N 1.349 121.779 120.500 -0.115 0.000 2.340 128 R HA 0.287 4.628 4.340 0.002 0.000 0.300 128 R C 0.578 176.806 176.300 -0.120 0.000 1.069 128 R CA -0.103 55.801 56.100 -0.327 0.000 0.984 128 R CB 0.518 30.592 30.300 -0.376 0.000 1.003 128 R HN 0.440 nan 8.270 nan 0.000 0.459 129 I N -1.322 119.183 120.570 -0.108 0.000 4.442 129 I HA 0.508 4.679 4.170 0.002 0.000 0.331 129 I C 0.029 176.108 176.117 -0.063 0.000 1.364 129 I CA -0.189 61.095 61.300 -0.026 0.000 1.207 129 I CB 1.126 39.140 38.000 0.023 0.000 1.298 129 I HN 0.507 nan 8.210 nan 0.000 0.463 130 A N 1.061 123.826 122.820 -0.092 0.000 2.483 130 A HA 0.793 5.114 4.320 0.002 0.000 0.294 130 A C -1.775 175.758 177.584 -0.085 0.000 1.077 130 A CA -0.591 51.397 52.037 -0.082 0.000 0.633 130 A CB 0.848 19.801 19.000 -0.077 0.000 1.318 130 A HN 0.336 nan 8.150 nan 0.000 0.455 131 Q N -0.402 119.361 119.800 -0.062 0.000 2.451 131 Q HA 0.815 5.156 4.340 0.002 0.000 0.281 131 Q C -1.689 174.299 176.000 -0.019 0.000 1.099 131 Q CA -0.889 54.887 55.803 -0.045 0.000 0.806 131 Q CB 2.111 30.816 28.738 -0.054 0.000 1.419 131 Q HN 1.091 nan 8.270 nan 0.000 0.427 132 L N 2.136 123.371 121.223 0.020 0.000 2.325 132 L HA 0.607 4.948 4.340 0.002 0.000 0.281 132 L C -1.682 175.209 176.870 0.034 0.000 1.004 132 L CA -0.528 54.328 54.840 0.027 0.000 0.823 132 L CB 1.453 43.544 42.059 0.054 0.000 1.236 132 L HN 0.752 nan 8.230 nan 0.000 0.415 133 I N 4.267 124.820 120.570 -0.028 0.000 2.474 133 I HA 0.309 4.480 4.170 0.002 0.000 0.294 133 I C -0.574 175.468 176.117 -0.126 0.000 1.005 133 I CA -0.616 60.649 61.300 -0.059 0.000 1.113 133 I CB 1.858 39.803 38.000 -0.091 0.000 1.289 133 I HN 0.547 nan 8.210 nan 0.000 0.436 134 C N 5.214 124.460 119.300 -0.090 0.000 2.145 134 C HA 0.196 4.657 4.460 0.002 0.000 0.374 134 C C 0.454 175.329 174.990 -0.192 0.000 1.035 134 C CA -0.661 58.283 59.018 -0.123 0.000 1.431 134 C CB -1.512 26.211 27.740 -0.028 0.000 1.789 134 C HN 0.548 nan 8.230 nan 0.000 0.483 135 E N 2.588 122.552 120.200 -0.393 0.000 2.194 135 E HA 0.174 4.525 4.350 0.002 0.000 0.284 135 E C 0.049 176.506 176.600 -0.239 0.000 1.035 135 E CA -0.085 56.092 56.400 -0.372 0.000 0.836 135 E CB 1.010 30.318 29.700 -0.653 0.000 1.070 135 E HN 0.597 nan 8.360 nan 0.000 0.401 136 R N 2.812 123.226 120.500 -0.143 0.000 2.389 136 R HA 0.365 4.706 4.340 0.002 0.000 0.295 136 R C 0.446 176.651 176.300 -0.158 0.000 1.075 136 R CA 0.017 56.048 56.100 -0.115 0.000 1.005 136 R CB 0.238 30.467 30.300 -0.119 0.000 0.987 136 R HN 0.498 nan 8.270 nan 0.000 0.452 137 I N -1.396 119.078 120.570 -0.161 0.000 2.969 137 I HA 0.509 4.680 4.170 0.002 0.000 0.307 137 I C -0.879 175.042 176.117 -0.327 0.000 1.149 137 I CA -1.258 59.881 61.300 -0.268 0.000 1.008 137 I CB 1.532 39.420 38.000 -0.188 0.000 1.232 137 I HN 0.163 nan 8.210 nan 0.000 0.435 138 F N 2.210 122.083 119.950 -0.129 0.000 2.371 138 F HA 0.417 4.945 4.527 0.002 0.000 0.329 138 F C -0.406 175.227 175.800 -0.279 0.000 1.107 138 F CA -0.319 57.626 58.000 -0.090 0.000 1.137 138 F CB 0.479 39.462 39.000 -0.028 0.000 1.214 138 F HN 0.294 nan 8.300 nan 0.000 0.536 139 Y N 2.214 122.669 120.300 0.258 0.000 2.915 139 Y HA 0.336 4.887 4.550 0.002 0.000 0.350 139 Y C -1.819 174.143 175.900 0.102 0.000 1.061 139 Y CA -2.046 56.140 58.100 0.142 0.000 1.179 139 Y CB -0.555 37.969 38.460 0.106 0.000 1.180 139 Y HN 0.335 nan 8.280 nan 0.000 0.605 140 P HA 0.218 nan 4.420 nan 0.000 0.276 140 P C -0.237 177.106 177.300 0.072 0.000 1.252 140 P CA -0.426 62.720 63.100 0.077 0.000 0.802 140 P CB 1.488 33.204 31.700 0.028 0.000 1.035 141 E N 0.193 120.416 120.200 0.039 0.000 2.345 141 E HA 0.377 4.728 4.350 0.002 0.000 0.259 141 E C -0.206 176.406 176.600 0.020 0.000 1.117 141 E CA -0.646 55.773 56.400 0.032 0.000 0.913 141 E CB 1.182 30.893 29.700 0.018 0.000 1.057 141 E HN 0.425 nan 8.360 nan 0.000 0.432 142 I N 0.483 121.064 120.570 0.019 0.000 2.530 142 I HA 0.210 4.381 4.170 0.002 0.000 0.297 142 I C -0.573 175.548 176.117 0.007 0.000 1.011 142 I CA -0.486 60.822 61.300 0.012 0.000 1.107 142 I CB 1.307 39.316 38.000 0.015 0.000 1.285 142 I HN 0.376 nan 8.210 nan 0.000 0.436 143 E N 6.732 126.934 120.200 0.003 0.000 2.246 143 E HA 0.244 4.595 4.350 0.002 0.000 0.266 143 E C -1.382 175.218 176.600 0.001 0.000 0.880 143 E CA -0.679 55.722 56.400 0.001 0.000 0.762 143 E CB 1.629 31.328 29.700 -0.002 0.000 1.180 143 E HN 0.647 nan 8.360 nan 0.000 0.416 144 E N 3.635 123.836 120.200 0.002 0.000 2.259 144 E HA 0.336 4.687 4.350 0.002 0.000 0.281 144 E C -0.646 175.954 176.600 0.000 0.000 1.027 144 E CA -0.712 55.689 56.400 0.001 0.000 0.838 144 E CB 1.181 30.883 29.700 0.002 0.000 1.066 144 E HN 0.360 nan 8.360 nan 0.000 0.401 145 V N 1.652 121.566 119.914 -0.000 0.000 3.046 145 V HA 0.272 4.392 4.120 0.002 0.000 0.316 145 V C 0.970 177.064 176.094 -0.000 0.000 1.104 145 V CA -0.804 61.495 62.300 -0.001 0.000 1.006 145 V CB 1.732 33.554 31.823 -0.001 0.000 1.058 145 V HN 0.864 nan 8.190 nan 0.000 0.440 146 Q N 1.251 121.051 119.800 -0.000 0.000 2.123 146 Q HA 0.195 4.536 4.340 0.002 0.000 0.199 146 Q C 0.500 176.500 176.000 -0.000 0.000 0.966 146 Q CA 1.758 57.561 55.803 0.000 0.000 0.845 146 Q CB 0.424 29.162 28.738 -0.000 0.000 0.907 146 Q HN 1.281 nan 8.270 nan 0.000 0.439 147 A N 0.035 122.854 122.820 -0.000 0.000 2.566 147 A HA 0.529 4.850 4.320 0.002 0.000 0.297 147 A C -1.000 176.583 177.584 -0.000 0.000 1.059 147 A CA -0.750 51.286 52.037 -0.000 0.000 0.691 147 A CB 0.649 19.649 19.000 -0.000 0.000 1.282 147 A HN 0.214 nan 8.150 nan 0.000 0.401 148 L N 0.000 121.223 121.223 -0.000 0.000 2.949 148 L HA 0.000 4.341 4.340 0.002 0.000 0.249 148 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 148 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502