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 1okr_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTYEISSAEW EVMNIIWMKK YASANNIIEE IQMQKDWSPK TIRTLITRLY DATA SEQUENCE KKGFIDRKKD NKIFQYYSLV EESDIKYKTS KNFINKVYKG GFNSLVLNFV DATA SEQUENCE EKEDLSQDEI EELRNILNKK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.668 176.600 0.114 0.000 0.988 4 K CA 0.000 56.347 56.287 0.100 0.000 0.838 4 K CB 0.000 32.545 32.500 0.074 0.000 1.064 5 T N 2.684 117.274 114.554 0.061 0.000 3.455 5 T HA 0.222 4.572 4.350 -0.001 0.000 0.286 5 T C 1.226 175.964 174.700 0.063 0.000 1.157 5 T CA -0.446 61.612 62.100 -0.069 0.000 1.090 5 T CB -1.149 67.672 68.868 -0.078 0.000 1.112 5 T HN 0.304 nan 8.240 nan 0.000 0.779 6 Y N 0.799 121.137 120.300 0.063 0.000 2.588 6 Y HA 0.279 4.829 4.550 -0.000 0.000 0.203 6 Y C 0.838 176.868 175.900 0.217 0.000 0.736 6 Y CA -0.100 58.092 58.100 0.153 0.000 0.843 6 Y CB -0.423 38.100 38.460 0.105 0.000 0.963 6 Y HN 0.226 nan 8.280 nan 0.000 0.686 7 E N 0.809 121.173 120.200 0.274 0.000 2.319 7 E HA 0.478 4.828 4.350 -0.001 0.000 0.268 7 E C -1.158 175.369 176.600 -0.121 0.000 1.050 7 E CA -0.569 55.907 56.400 0.127 0.000 0.878 7 E CB 1.606 31.410 29.700 0.173 0.000 1.066 7 E HN 0.602 nan 8.360 nan 0.000 0.406 8 I N 1.070 121.555 120.570 -0.142 0.000 2.702 8 I HA 0.116 4.285 4.170 -0.001 0.000 0.287 8 I C -0.584 175.407 176.117 -0.209 0.000 1.342 8 I CA -0.189 60.872 61.300 -0.399 0.000 1.063 8 I CB 1.327 38.894 38.000 -0.722 0.000 1.331 8 I HN 0.514 nan 8.210 nan 0.000 0.427 9 S N 4.010 119.584 115.700 -0.210 0.000 2.669 9 S HA 0.286 4.755 4.470 -0.001 0.000 0.270 9 S C 1.110 175.784 174.600 0.123 0.000 1.225 9 S CA 0.240 58.428 58.200 -0.021 0.000 0.991 9 S CB 1.733 64.888 63.200 -0.075 0.000 0.987 9 S HN 0.737 nan 8.310 nan 0.000 0.552 10 S N 0.825 116.648 115.700 0.204 0.000 2.365 10 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 10 S C 2.024 176.787 174.600 0.271 0.000 1.039 10 S CA 1.588 59.963 58.200 0.292 0.000 1.033 10 S CB -1.249 62.073 63.200 0.204 0.000 0.887 10 S HN 0.991 nan 8.310 nan 0.000 0.447 11 A N 0.713 123.630 122.820 0.163 0.000 1.968 11 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 11 A C 1.933 179.577 177.584 0.099 0.000 1.169 11 A CA 1.283 53.445 52.037 0.209 0.000 0.638 11 A CB -0.532 18.414 19.000 -0.090 0.000 0.812 11 A HN 0.703 nan 8.150 nan 0.000 0.446 12 E N -1.161 119.001 120.200 -0.064 0.000 2.110 12 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 12 E C 1.690 178.178 176.600 -0.187 0.000 0.988 12 E CA 1.179 57.445 56.400 -0.223 0.000 0.804 12 E CB -0.254 29.187 29.700 -0.431 0.000 0.745 12 E HN 0.862 nan 8.360 nan 0.000 0.458 13 W N 1.444 122.719 121.300 -0.043 0.000 2.350 13 W HA -0.183 4.477 4.660 -0.000 0.000 0.289 13 W C 2.307 178.832 176.519 0.009 0.000 1.215 13 W CA 0.997 58.349 57.345 0.011 0.000 1.236 13 W CB 0.065 29.561 29.460 0.060 0.000 1.130 13 W HN 0.154 nan 8.180 nan 0.000 0.541 14 E N -0.276 120.072 120.200 0.248 0.000 2.072 14 E HA -0.176 4.173 4.350 -0.001 0.000 0.190 14 E C 2.022 178.662 176.600 0.066 0.000 0.982 14 E CA 1.377 57.875 56.400 0.163 0.000 0.803 14 E CB -0.167 29.631 29.700 0.164 0.000 0.755 14 E HN -0.015 nan 8.360 nan 0.000 0.453 15 V N 0.888 120.806 119.914 0.006 0.000 2.307 15 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 15 V C 2.350 178.326 176.094 -0.198 0.000 1.045 15 V CA 1.417 63.663 62.300 -0.091 0.000 1.024 15 V CB -0.365 31.375 31.823 -0.138 0.000 0.651 15 V HN 0.404 nan 8.190 nan 0.000 0.449 16 M N 0.001 119.416 119.600 -0.308 0.000 2.149 16 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 16 M C 2.059 178.008 176.300 -0.585 0.000 1.064 16 M CA 1.511 56.396 55.300 -0.692 0.000 1.102 16 M CB -1.584 30.428 32.600 -0.979 0.000 1.369 16 M HN 0.397 nan 8.290 nan 0.000 0.408 17 N N 0.585 119.273 118.700 -0.020 0.000 2.223 17 N HA -0.049 4.690 4.740 -0.001 0.000 0.185 17 N C 1.801 177.408 175.510 0.161 0.000 1.016 17 N CA 1.109 54.335 53.050 0.293 0.000 0.863 17 N CB -0.128 38.551 38.487 0.321 0.000 0.983 17 N HN 0.401 nan 8.380 nan 0.000 0.429 18 I N 0.708 121.299 120.570 0.034 0.000 2.233 18 I HA -0.155 4.015 4.170 -0.001 0.000 0.243 18 I C 2.043 178.171 176.117 0.018 0.000 1.093 18 I CA 0.585 61.904 61.300 0.033 0.000 1.380 18 I CB -0.056 37.947 38.000 0.005 0.000 1.067 18 I HN 0.004 nan 8.210 nan 0.000 0.413 19 I N -0.172 120.349 120.570 -0.082 0.000 2.163 19 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 19 I C 2.314 178.423 176.117 -0.012 0.000 1.085 19 I CA 1.494 62.732 61.300 -0.102 0.000 1.347 19 I CB -0.464 37.389 38.000 -0.246 0.000 1.044 19 I HN 0.391 nan 8.210 nan 0.000 0.408 20 W N 0.344 121.674 121.300 0.049 0.000 2.374 20 W HA -0.158 4.502 4.660 -0.001 0.000 0.288 20 W C 2.534 179.070 176.519 0.030 0.000 1.218 20 W CA 0.888 58.257 57.345 0.040 0.000 1.245 20 W CB -0.647 28.851 29.460 0.064 0.000 1.126 20 W HN 0.233 nan 8.180 nan 0.000 0.545 21 M N 0.432 120.198 119.600 0.276 0.000 2.236 21 M HA -0.122 4.358 4.480 -0.001 0.000 0.266 21 M C 1.665 178.036 176.300 0.117 0.000 1.070 21 M CA 1.612 57.013 55.300 0.169 0.000 1.137 21 M CB -0.320 32.365 32.600 0.142 0.000 1.378 21 M HN -0.193 nan 8.290 nan 0.000 0.426 22 K N -0.044 120.417 120.400 0.102 0.000 2.379 22 K HA -0.032 4.288 4.320 -0.001 0.000 0.194 22 K C 0.709 177.357 176.600 0.080 0.000 1.031 22 K CA 0.241 56.581 56.287 0.088 0.000 1.037 22 K CB 0.513 33.065 32.500 0.087 0.000 0.824 22 K HN 0.207 nan 8.250 nan 0.000 0.516 23 K N -1.400 119.028 120.400 0.047 0.000 8.623 23 K HA -0.254 4.066 4.320 -0.001 0.000 0.494 23 K C -0.594 175.836 176.600 -0.283 0.000 0.366 23 K CA 1.944 58.178 56.287 -0.089 0.000 1.954 23 K CB -0.980 31.473 32.500 -0.078 0.000 0.699 23 K HN 0.091 nan 8.250 nan 0.000 0.968 24 Y N -0.795 119.574 120.300 0.115 0.000 2.391 24 Y HA 0.705 5.254 4.550 -0.001 0.000 0.341 24 Y C -0.428 175.543 175.900 0.118 0.000 0.965 24 Y CA -0.454 57.726 58.100 0.133 0.000 1.067 24 Y CB 2.632 41.145 38.460 0.089 0.000 1.199 24 Y HN 0.222 nan 8.280 nan 0.000 0.450 25 A N 1.612 124.605 122.820 0.288 0.000 2.488 25 A HA 0.662 4.982 4.320 -0.001 0.000 0.298 25 A C -0.429 177.314 177.584 0.264 0.000 1.044 25 A CA -0.707 51.458 52.037 0.214 0.000 0.693 25 A CB 0.909 19.992 19.000 0.138 0.000 1.272 25 A HN 0.755 nan 8.150 nan 0.000 0.402 26 S N 1.395 117.222 115.700 0.212 0.000 2.617 26 S HA 0.522 4.991 4.470 -0.001 0.000 0.259 26 S C 1.485 176.214 174.600 0.214 0.000 1.301 26 S CA 0.139 58.484 58.200 0.241 0.000 0.984 26 S CB 0.932 64.224 63.200 0.154 0.000 0.954 26 S HN 2.022 nan 8.310 nan 0.000 0.572 27 A N 1.803 124.762 122.820 0.232 0.000 1.865 27 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 27 A C 2.122 179.748 177.584 0.069 0.000 1.191 27 A CA 1.816 53.919 52.037 0.111 0.000 0.623 27 A CB -1.403 17.677 19.000 0.132 0.000 0.826 27 A HN 0.865 nan 8.150 nan 0.000 0.444 28 N N 0.401 119.148 118.700 0.079 0.000 2.223 28 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 28 N C 1.480 177.018 175.510 0.048 0.000 1.016 28 N CA 1.536 54.619 53.050 0.055 0.000 0.863 28 N CB -0.752 37.765 38.487 0.050 0.000 0.983 28 N HN 0.721 nan 8.380 nan 0.000 0.429 29 N N 0.747 119.483 118.700 0.060 0.000 2.058 29 N HA -0.030 4.710 4.740 -0.001 0.000 0.191 29 N C 1.796 177.329 175.510 0.038 0.000 1.037 29 N CA 0.865 53.946 53.050 0.052 0.000 0.848 29 N CB -0.108 38.421 38.487 0.070 0.000 1.021 29 N HN 0.159 nan 8.380 nan 0.000 0.422 30 I N 1.133 121.723 120.570 0.033 0.000 2.286 30 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 30 I C 2.070 178.195 176.117 0.014 0.000 1.115 30 I CA 1.023 62.328 61.300 0.009 0.000 1.392 30 I CB -0.244 37.737 38.000 -0.032 0.000 1.065 30 I HN 0.179 nan 8.210 nan 0.000 0.418 31 I N 0.543 121.126 120.570 0.022 0.000 2.179 31 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 31 I C 2.667 178.797 176.117 0.021 0.000 1.088 31 I CA 1.578 62.897 61.300 0.032 0.000 1.357 31 I CB -0.368 37.653 38.000 0.035 0.000 1.051 31 I HN 0.323 nan 8.210 nan 0.000 0.409 32 E N 1.064 121.275 120.200 0.018 0.000 2.038 32 E HA -0.263 4.087 4.350 -0.001 0.000 0.195 32 E C 2.073 178.671 176.600 -0.004 0.000 1.000 32 E CA 1.471 57.877 56.400 0.010 0.000 0.803 32 E CB 0.055 29.764 29.700 0.015 0.000 0.750 32 E HN 0.396 nan 8.360 nan 0.000 0.448 33 E N 0.364 120.563 120.200 -0.001 0.000 2.047 33 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 33 E C 2.360 178.937 176.600 -0.039 0.000 0.987 33 E CA 0.886 57.279 56.400 -0.012 0.000 0.799 33 E CB -0.238 29.463 29.700 0.001 0.000 0.752 33 E HN 0.411 nan 8.360 nan 0.000 0.449 34 I N 1.361 121.909 120.570 -0.037 0.000 2.248 34 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 34 I C 2.402 178.430 176.117 -0.148 0.000 1.107 34 I CA 1.378 62.626 61.300 -0.086 0.000 1.373 34 I CB -0.083 37.913 38.000 -0.007 0.000 1.055 34 I HN 0.105 nan 8.210 nan 0.000 0.418 35 Q N -0.566 119.185 119.800 -0.082 0.000 2.472 35 Q HA -0.060 4.279 4.340 -0.001 0.000 0.208 35 Q C 2.095 178.040 176.000 -0.091 0.000 0.958 35 Q CA 0.546 56.296 55.803 -0.088 0.000 0.932 35 Q CB 0.199 28.920 28.738 -0.028 0.000 1.007 35 Q HN 0.484 nan 8.270 nan 0.000 0.508 36 M N -0.283 119.268 119.600 -0.081 0.000 2.229 36 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 36 M C 1.037 177.279 176.300 -0.096 0.000 1.063 36 M CA 1.720 56.978 55.300 -0.069 0.000 1.114 36 M CB -0.200 32.371 32.600 -0.049 0.000 1.387 36 M HN 0.177 nan 8.290 nan 0.000 0.420 37 Q N -0.796 118.916 119.800 -0.147 0.000 2.214 37 Q HA 0.179 4.518 4.340 -0.001 0.000 0.229 37 Q C -0.431 175.403 176.000 -0.277 0.000 0.835 37 Q CA 0.182 55.880 55.803 -0.174 0.000 0.953 37 Q CB 1.129 29.773 28.738 -0.157 0.000 1.131 37 Q HN 0.098 nan 8.270 nan 0.000 0.501 38 K N 0.692 120.862 120.400 -0.384 0.000 2.427 38 K HA 0.267 4.587 4.320 -0.001 0.000 0.252 38 K C -1.173 175.181 176.600 -0.410 0.000 0.931 38 K CA -0.492 55.415 56.287 -0.633 0.000 0.793 38 K CB 1.781 33.398 32.500 -1.472 0.000 1.211 38 K HN -0.129 nan 8.250 nan 0.000 0.426 39 D N 1.737 121.977 120.400 -0.268 0.000 3.085 39 D HA 0.084 4.724 4.640 -0.001 0.000 0.243 39 D C -0.459 175.965 176.300 0.206 0.000 1.232 39 D CA 0.038 54.025 54.000 -0.021 0.000 0.913 39 D CB 0.024 40.840 40.800 0.027 0.000 1.108 39 D HN 0.202 nan 8.370 nan 0.000 0.468 40 W N 1.403 122.699 121.300 -0.005 0.000 2.438 40 W HA 0.269 4.930 4.660 0.000 0.000 0.324 40 W C 1.051 177.564 176.519 -0.010 0.000 1.119 40 W CA -1.591 55.748 57.345 -0.009 0.000 1.221 40 W CB 0.488 29.939 29.460 -0.014 0.000 1.253 40 W HN -0.130 nan 8.180 nan 0.000 0.555 41 S N 2.310 118.135 115.700 0.209 0.000 2.614 41 S HA 0.274 4.743 4.470 -0.001 0.000 0.265 41 S C -1.640 173.018 174.600 0.097 0.000 1.303 41 S CA -0.847 57.419 58.200 0.110 0.000 1.000 41 S CB 1.499 64.736 63.200 0.062 0.000 0.935 41 S HN 0.201 nan 8.310 nan 0.000 0.551 42 P HA -0.117 nan 4.420 nan 0.000 0.215 42 P C 1.446 178.764 177.300 0.029 0.000 1.153 42 P CA 1.273 64.402 63.100 0.048 0.000 0.853 42 P CB 0.032 31.754 31.700 0.036 0.000 0.788 43 K N -0.642 119.768 120.400 0.017 0.000 2.026 43 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 43 K C 1.833 178.416 176.600 -0.028 0.000 1.048 43 K CA 1.949 58.234 56.287 -0.004 0.000 0.929 43 K CB -0.812 31.684 32.500 -0.006 0.000 0.713 43 K HN -0.022 nan 8.250 nan 0.000 0.439 44 T N 1.602 116.132 114.554 -0.040 0.000 2.737 44 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 44 T C 1.818 176.467 174.700 -0.085 0.000 1.040 44 T CA 1.727 63.765 62.100 -0.104 0.000 1.142 44 T CB -0.154 68.624 68.868 -0.150 0.000 0.861 44 T HN 0.233 nan 8.240 nan 0.000 0.456 45 I N 0.022 120.593 120.570 0.002 0.000 2.333 45 I HA -0.042 4.128 4.170 -0.001 0.000 0.246 45 I C 2.745 178.836 176.117 -0.043 0.000 1.106 45 I CA 0.990 62.304 61.300 0.023 0.000 1.411 45 I CB -0.225 37.830 38.000 0.093 0.000 1.082 45 I HN 0.041 nan 8.210 nan 0.000 0.420 46 R N -0.041 120.437 120.500 -0.037 0.000 2.152 46 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 46 R C 2.195 178.451 176.300 -0.073 0.000 1.117 46 R CA 1.590 57.659 56.100 -0.053 0.000 0.981 46 R CB -0.305 29.985 30.300 -0.015 0.000 0.870 46 R HN 0.304 nan 8.270 nan 0.000 0.451 47 T N 1.080 115.590 114.554 -0.074 0.000 2.896 47 T HA 0.012 4.362 4.350 -0.001 0.000 0.263 47 T C 1.754 176.383 174.700 -0.117 0.000 1.050 47 T CA 0.690 62.740 62.100 -0.084 0.000 1.140 47 T CB 0.027 68.842 68.868 -0.088 0.000 0.877 47 T HN 0.114 nan 8.240 nan 0.000 0.457 48 L N 0.362 121.502 121.223 -0.140 0.000 2.042 48 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 48 L C 2.333 179.087 176.870 -0.194 0.000 1.076 48 L CA 1.280 56.019 54.840 -0.169 0.000 0.749 48 L CB -0.616 41.352 42.059 -0.152 0.000 0.893 48 L HN 0.250 nan 8.230 nan 0.000 0.432 49 I N -0.701 119.741 120.570 -0.213 0.000 2.226 49 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 49 I C 2.547 178.535 176.117 -0.215 0.000 1.100 49 I CA 1.455 62.557 61.300 -0.329 0.000 1.374 49 I CB -0.466 37.239 38.000 -0.491 0.000 1.057 49 I HN 0.215 nan 8.210 nan 0.000 0.413 50 T N -0.033 114.453 114.554 -0.113 0.000 2.674 50 T HA -0.205 4.144 4.350 -0.001 0.000 0.265 50 T C 2.085 176.793 174.700 0.013 0.000 1.039 50 T CA 1.439 63.544 62.100 0.009 0.000 1.150 50 T CB -0.194 68.677 68.868 0.006 0.000 0.864 50 T HN 0.180 nan 8.240 nan 0.000 0.427 51 R N 0.345 120.807 120.500 -0.064 0.000 2.083 51 R HA 0.058 4.398 4.340 -0.001 0.000 0.237 51 R C 2.404 178.636 176.300 -0.112 0.000 1.137 51 R CA 1.176 57.221 56.100 -0.092 0.000 0.951 51 R CB -0.523 29.694 30.300 -0.139 0.000 0.851 51 R HN 0.343 nan 8.270 nan 0.000 0.434 52 L N -0.907 120.219 121.223 -0.161 0.000 2.141 52 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 52 L C 2.131 179.016 176.870 0.024 0.000 1.094 52 L CA 0.985 55.718 54.840 -0.177 0.000 0.763 52 L CB -0.467 41.434 42.059 -0.265 0.000 0.908 52 L HN 0.280 nan 8.230 nan 0.000 0.437 53 Y N 1.210 121.449 120.300 -0.101 0.000 2.114 53 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 53 Y C 2.519 178.408 175.900 -0.017 0.000 1.143 53 Y CA 1.466 59.541 58.100 -0.040 0.000 1.135 53 Y CB -0.139 38.314 38.460 -0.012 0.000 0.980 53 Y HN -0.053 nan 8.280 nan 0.000 0.499 54 K N 0.674 120.962 120.400 -0.186 0.000 2.147 54 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 54 K C 1.965 178.512 176.600 -0.088 0.000 1.049 54 K CA 1.497 57.652 56.287 -0.220 0.000 0.936 54 K CB -0.340 32.096 32.500 -0.107 0.000 0.722 54 K HN 0.384 nan 8.250 nan 0.000 0.446 55 K N -0.774 119.629 120.400 0.005 0.000 2.432 55 K HA -0.018 4.302 4.320 -0.001 0.000 0.196 55 K C 0.864 177.567 176.600 0.172 0.000 1.038 55 K CA 0.672 57.041 56.287 0.136 0.000 0.986 55 K CB 0.255 32.800 32.500 0.076 0.000 0.782 55 K HN 0.374 nan 8.250 nan 0.000 0.485 56 G N 0.051 108.896 108.800 0.075 0.000 2.159 56 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.227 56 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.227 56 G C 0.551 175.434 174.900 -0.029 0.000 0.986 56 G CA -0.209 44.886 45.100 -0.009 0.000 0.651 56 G HN 0.223 nan 8.290 nan 0.000 0.523 57 F N 0.874 120.748 119.950 -0.126 0.000 2.293 57 F HA 0.372 4.898 4.527 -0.000 0.000 0.297 57 F C 1.742 177.470 175.800 -0.118 0.000 1.089 57 F CA 1.481 59.397 58.000 -0.141 0.000 1.377 57 F CB 0.130 38.992 39.000 -0.229 0.000 1.051 57 F HN 0.479 nan 8.300 nan 0.000 0.511 58 I N -4.358 116.263 120.570 0.084 0.000 3.074 58 I HA 0.598 4.767 4.170 -0.001 0.000 0.310 58 I C -1.073 175.053 176.117 0.015 0.000 1.153 58 I CA -0.951 60.342 61.300 -0.012 0.000 0.993 58 I CB 2.265 40.254 38.000 -0.019 0.000 1.237 58 I HN -0.346 nan 8.210 nan 0.000 0.443 59 D N 0.956 121.174 120.400 -0.304 0.000 2.837 59 D HA 0.692 5.332 4.640 -0.001 0.000 0.294 59 D C -1.512 174.413 176.300 -0.624 0.000 1.158 59 D CA -0.494 53.294 54.000 -0.353 0.000 1.073 59 D CB 2.249 42.781 40.800 -0.448 0.000 1.419 59 D HN 0.802 nan 8.370 nan 0.000 0.584 60 R N -0.500 119.725 120.500 -0.457 0.000 2.644 60 R HA 0.551 4.890 4.340 -0.001 0.000 0.257 60 R C -1.159 175.171 176.300 0.051 0.000 1.082 60 R CA -0.971 54.934 56.100 -0.325 0.000 0.927 60 R CB 1.181 30.811 30.300 -1.116 0.000 1.258 60 R HN 0.074 nan 8.270 nan 0.000 0.459 61 K N 1.531 122.057 120.400 0.211 0.000 2.166 61 K HA 0.392 4.711 4.320 -0.001 0.000 0.245 61 K C -0.831 175.871 176.600 0.170 0.000 0.967 61 K CA -1.149 55.239 56.287 0.167 0.000 0.863 61 K CB 2.058 34.589 32.500 0.051 0.000 1.107 61 K HN 0.471 nan 8.250 nan 0.000 0.436 62 K N 2.234 122.697 120.400 0.105 0.000 2.385 62 K HA 0.067 4.386 4.320 -0.001 0.000 0.229 62 K C -1.061 175.492 176.600 -0.078 0.000 1.089 62 K CA -0.253 56.017 56.287 -0.028 0.000 1.060 62 K CB 0.296 32.700 32.500 -0.160 0.000 1.698 62 K HN 0.476 nan 8.250 nan 0.000 0.469 63 D N 2.647 123.005 120.400 -0.071 0.000 2.317 63 D HA 0.099 4.738 4.640 -0.001 0.000 0.252 63 D C 0.216 176.468 176.300 -0.080 0.000 1.174 63 D CA 0.708 54.660 54.000 -0.082 0.000 0.866 63 D CB 0.558 41.302 40.800 -0.094 0.000 1.127 63 D HN 0.684 nan 8.370 nan 0.000 0.467 64 N N 2.615 121.269 118.700 -0.077 0.000 1.308 64 N HA -0.282 4.458 4.740 -0.001 0.000 0.165 64 N C -0.231 175.215 175.510 -0.106 0.000 0.874 64 N CA 1.266 54.270 53.050 -0.076 0.000 1.035 64 N CB -0.502 37.947 38.487 -0.064 0.000 1.338 64 N HN 0.381 nan 8.380 nan 0.000 0.503 65 K N 0.802 121.129 120.400 -0.121 0.000 2.493 65 K HA 0.513 4.832 4.320 -0.001 0.000 0.207 65 K C -0.809 175.637 176.600 -0.256 0.000 1.033 65 K CA 0.079 56.254 56.287 -0.188 0.000 1.161 65 K CB -0.015 32.393 32.500 -0.154 0.000 0.873 65 K HN 0.360 nan 8.250 nan 0.000 0.491 66 I N 1.826 122.282 120.570 -0.191 0.000 2.339 66 I HA 0.244 4.414 4.170 -0.001 0.000 0.290 66 I C -0.397 175.658 176.117 -0.104 0.000 0.994 66 I CA -0.922 60.296 61.300 -0.138 0.000 1.191 66 I CB 0.983 38.955 38.000 -0.046 0.000 1.343 66 I HN -0.029 nan 8.210 nan 0.000 0.458 67 F N 5.281 125.180 119.950 -0.086 0.000 2.538 67 F HA 0.123 4.649 4.527 -0.001 0.000 0.371 67 F C 0.700 176.394 175.800 -0.176 0.000 1.087 67 F CA -0.290 57.590 58.000 -0.201 0.000 1.250 67 F CB 0.606 39.408 39.000 -0.331 0.000 1.110 67 F HN 0.373 nan 8.300 nan 0.000 0.570 68 Q N 5.006 124.832 119.800 0.042 0.000 2.327 68 Q HA 0.277 4.617 4.340 -0.001 0.000 0.270 68 Q C -1.379 174.689 176.000 0.112 0.000 1.022 68 Q CA -0.700 55.170 55.803 0.111 0.000 0.773 68 Q CB 2.006 30.828 28.738 0.141 0.000 1.251 68 Q HN 0.558 nan 8.270 nan 0.000 0.457 69 Y N 2.286 122.698 120.300 0.186 0.000 2.320 69 Y HA 0.390 4.939 4.550 -0.000 0.000 0.324 69 Y C -0.080 175.927 175.900 0.178 0.000 1.190 69 Y CA -0.455 57.688 58.100 0.072 0.000 1.215 69 Y CB 0.881 39.295 38.460 -0.076 0.000 1.221 69 Y HN 0.470 nan 8.280 nan 0.000 0.486 70 Y N -1.557 118.828 120.300 0.141 0.000 2.588 70 Y HA 0.613 5.162 4.550 -0.001 0.000 0.343 70 Y C -0.488 175.411 175.900 -0.001 0.000 1.065 70 Y CA -1.877 56.204 58.100 -0.031 0.000 1.038 70 Y CB 0.890 39.238 38.460 -0.186 0.000 1.297 70 Y HN 0.450 nan 8.280 nan 0.000 0.467 71 S N 1.173 116.918 115.700 0.075 0.000 2.564 71 S HA 0.331 4.800 4.470 -0.001 0.000 0.278 71 S C 0.120 174.803 174.600 0.138 0.000 1.333 71 S CA -0.479 57.756 58.200 0.057 0.000 1.048 71 S CB 0.146 63.453 63.200 0.178 0.000 0.900 71 S HN 0.785 nan 8.310 nan 0.000 0.505 72 L N 4.297 125.563 121.223 0.071 0.000 2.766 72 L HA 0.358 4.698 4.340 -0.001 0.000 0.242 72 L C -0.535 176.371 176.870 0.060 0.000 1.136 72 L CA -0.131 54.750 54.840 0.069 0.000 0.933 72 L CB 0.821 42.877 42.059 -0.005 0.000 1.241 72 L HN 0.388 nan 8.230 nan 0.000 0.522 73 V N 0.199 120.187 119.914 0.124 0.000 2.483 73 V HA 0.245 4.365 4.120 -0.001 0.000 0.295 73 V C 0.260 176.503 176.094 0.249 0.000 1.035 73 V CA -0.788 61.597 62.300 0.141 0.000 0.896 73 V CB 2.109 34.009 31.823 0.128 0.000 0.986 73 V HN -0.006 nan 8.190 nan 0.000 0.447 74 E N 2.997 123.263 120.200 0.110 0.000 2.351 74 E HA 0.012 4.362 4.350 -0.001 0.000 0.266 74 E C 1.055 177.598 176.600 -0.095 0.000 1.031 74 E CA 0.353 56.765 56.400 0.020 0.000 0.911 74 E CB 0.999 30.693 29.700 -0.011 0.000 0.986 74 E HN 0.798 nan 8.360 nan 0.000 0.446 75 E N 2.577 122.530 120.200 -0.412 0.000 2.070 75 E HA -0.247 4.103 4.350 -0.001 0.000 0.197 75 E C 1.366 177.685 176.600 -0.468 0.000 1.004 75 E CA 1.903 57.710 56.400 -0.988 0.000 0.805 75 E CB 0.194 29.003 29.700 -1.486 0.000 0.744 75 E HN 0.505 nan 8.360 nan 0.000 0.451 76 S N 0.013 115.544 115.700 -0.281 0.000 2.402 76 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 76 S C 1.709 176.285 174.600 -0.040 0.000 1.021 76 S CA 1.371 59.481 58.200 -0.151 0.000 0.974 76 S CB -0.272 62.848 63.200 -0.133 0.000 0.800 76 S HN 0.317 nan 8.310 nan 0.000 0.484 77 D N 1.488 121.876 120.400 -0.022 0.000 2.097 77 D HA 0.013 4.653 4.640 -0.001 0.000 0.197 77 D C 1.744 178.131 176.300 0.144 0.000 0.984 77 D CA 1.053 55.094 54.000 0.068 0.000 0.826 77 D CB -0.264 40.562 40.800 0.042 0.000 0.973 77 D HN 0.446 nan 8.370 nan 0.000 0.460 78 I N -0.328 120.321 120.570 0.133 0.000 2.546 78 I HA -0.146 4.024 4.170 -0.001 0.000 0.255 78 I C 1.716 178.030 176.117 0.328 0.000 1.163 78 I CA 0.875 62.317 61.300 0.237 0.000 1.457 78 I CB 0.029 38.204 38.000 0.292 0.000 1.092 78 I HN -0.051 nan 8.210 nan 0.000 0.434 79 K N -0.090 120.447 120.400 0.229 0.000 2.062 79 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 79 K C 2.103 178.760 176.600 0.095 0.000 1.051 79 K CA 1.648 58.023 56.287 0.145 0.000 0.941 79 K CB -0.393 32.100 32.500 -0.012 0.000 0.719 79 K HN 0.345 nan 8.250 nan 0.000 0.440 80 Y N 2.290 122.585 120.300 -0.009 0.000 2.181 80 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 80 Y C 2.194 178.107 175.900 0.023 0.000 1.146 80 Y CA 1.567 59.652 58.100 -0.026 0.000 1.164 80 Y CB -0.016 38.415 38.460 -0.048 0.000 0.982 80 Y HN -0.133 nan 8.280 nan 0.000 0.515 81 K N -0.591 119.790 120.400 -0.031 0.000 2.026 81 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 81 K C 1.960 178.540 176.600 -0.033 0.000 1.048 81 K CA 2.006 58.235 56.287 -0.096 0.000 0.929 81 K CB -0.339 32.211 32.500 0.084 0.000 0.713 81 K HN 0.368 nan 8.250 nan 0.000 0.439 82 T N 0.690 115.307 114.554 0.106 0.000 2.635 82 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 82 T C 1.995 176.741 174.700 0.077 0.000 1.040 82 T CA 1.898 64.095 62.100 0.161 0.000 1.156 82 T CB -0.333 68.717 68.868 0.303 0.000 0.863 82 T HN 0.208 nan 8.240 nan 0.000 0.430 83 S N 0.763 116.455 115.700 -0.014 0.000 2.400 83 S HA -0.080 4.390 4.470 -0.001 0.000 0.232 83 S C 2.038 176.660 174.600 0.037 0.000 1.025 83 S CA 0.959 59.161 58.200 0.004 0.000 0.993 83 S CB -0.167 63.000 63.200 -0.054 0.000 0.808 83 S HN 0.461 nan 8.310 nan 0.000 0.478 84 K N 1.070 121.393 120.400 -0.129 0.000 2.116 84 K HA 0.061 4.381 4.320 -0.001 0.000 0.203 84 K C 1.796 178.396 176.600 0.001 0.000 1.052 84 K CA 0.863 57.067 56.287 -0.138 0.000 0.952 84 K CB -0.296 31.997 32.500 -0.346 0.000 0.729 84 K HN 0.417 nan 8.250 nan 0.000 0.446 85 N N 0.308 119.033 118.700 0.041 0.000 2.120 85 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 85 N C 1.752 177.338 175.510 0.126 0.000 1.024 85 N CA 0.859 53.959 53.050 0.084 0.000 0.852 85 N CB -0.174 38.378 38.487 0.108 0.000 1.003 85 N HN 0.045 nan 8.380 nan 0.000 0.424 86 F N 1.998 121.973 119.950 0.042 0.000 2.095 86 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 86 F C 1.946 177.815 175.800 0.115 0.000 1.104 86 F CA 1.304 59.345 58.000 0.068 0.000 1.232 86 F CB -0.243 38.794 39.000 0.061 0.000 0.987 86 F HN -0.051 nan 8.300 nan 0.000 0.475 87 I N 0.315 120.995 120.570 0.185 0.000 2.315 87 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 87 I C 2.112 178.271 176.117 0.069 0.000 1.117 87 I CA 1.539 62.937 61.300 0.163 0.000 1.404 87 I CB -0.649 37.480 38.000 0.215 0.000 1.071 87 I HN 0.258 nan 8.210 nan 0.000 0.419 88 N N 0.544 119.265 118.700 0.034 0.000 2.216 88 N HA -0.204 4.535 4.740 -0.001 0.000 0.183 88 N C 1.915 177.405 175.510 -0.032 0.000 1.017 88 N CA 0.830 53.888 53.050 0.014 0.000 0.861 88 N CB 0.022 38.518 38.487 0.016 0.000 0.986 88 N HN 0.330 nan 8.380 nan 0.000 0.428 89 K N 1.172 121.525 120.400 -0.078 0.000 2.025 89 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 89 K C 1.767 178.245 176.600 -0.203 0.000 1.049 89 K CA 1.054 57.269 56.287 -0.119 0.000 0.933 89 K CB 0.173 32.602 32.500 -0.119 0.000 0.714 89 K HN -0.063 nan 8.250 nan 0.000 0.438 90 V N -0.288 119.417 119.914 -0.350 0.000 2.575 90 V HA -0.059 4.061 4.120 -0.001 0.000 0.242 90 V C 0.688 176.513 176.094 -0.449 0.000 1.045 90 V CA 0.872 62.878 62.300 -0.491 0.000 1.065 90 V CB -0.139 31.176 31.823 -0.848 0.000 0.717 90 V HN 0.223 nan 8.190 nan 0.000 0.467 91 Y N 0.247 120.452 120.300 -0.159 0.000 2.774 91 Y HA 0.382 4.932 4.550 -0.001 0.000 0.305 91 Y C 0.854 176.727 175.900 -0.045 0.000 1.067 91 Y CA -0.984 57.068 58.100 -0.079 0.000 1.304 91 Y CB -0.379 38.050 38.460 -0.051 0.000 1.209 91 Y HN 0.176 nan 8.280 nan 0.000 0.543 92 K N -0.437 119.992 120.400 0.048 0.000 3.048 92 K HA -0.270 4.050 4.320 -0.001 0.000 0.274 92 K C 1.144 177.777 176.600 0.055 0.000 1.098 92 K CA 1.027 57.337 56.287 0.039 0.000 0.807 92 K CB -1.745 30.778 32.500 0.039 0.000 1.217 92 K HN 0.757 nan 8.250 nan 0.000 0.477 93 G N -1.506 107.336 108.800 0.070 0.000 2.147 93 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.244 93 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.244 93 G C 0.196 175.146 174.900 0.083 0.000 1.005 93 G CA -0.100 45.041 45.100 0.067 0.000 0.713 93 G HN 0.904 nan 8.290 nan 0.000 0.515 94 G N -0.957 107.904 108.800 0.102 0.000 2.660 94 G HA2 0.578 4.538 3.960 -0.001 0.000 0.305 94 G HA3 0.578 4.538 3.960 -0.001 0.000 0.305 94 G C 0.428 175.369 174.900 0.068 0.000 1.329 94 G CA 0.036 45.189 45.100 0.089 0.000 1.000 94 G HN 0.466 nan 8.290 nan 0.000 0.514 95 F N 3.532 123.457 119.950 -0.043 0.000 2.192 95 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 95 F C 1.907 177.640 175.800 -0.111 0.000 1.079 95 F CA 1.851 59.803 58.000 -0.080 0.000 1.303 95 F CB 0.078 39.058 39.000 -0.033 0.000 1.024 95 F HN 0.466 nan 8.300 nan 0.000 0.494 96 N N -0.491 118.125 118.700 -0.139 0.000 2.216 96 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 96 N C 1.942 177.310 175.510 -0.237 0.000 1.017 96 N CA 1.368 54.289 53.050 -0.215 0.000 0.861 96 N CB -0.646 37.811 38.487 -0.050 0.000 0.986 96 N HN 0.131 nan 8.380 nan 0.000 0.428 97 S N 0.776 116.373 115.700 -0.172 0.000 2.383 97 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 97 S C 1.832 176.198 174.600 -0.389 0.000 1.030 97 S CA 0.688 58.799 58.200 -0.149 0.000 1.002 97 S CB -0.386 62.820 63.200 0.010 0.000 0.829 97 S HN 0.304 nan 8.310 nan 0.000 0.467 98 L N 1.378 122.151 121.223 -0.750 0.000 2.017 98 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 98 L C 2.115 178.686 176.870 -0.497 0.000 1.073 98 L CA 1.300 55.529 54.840 -1.018 0.000 0.745 98 L CB -0.275 41.310 42.059 -0.791 0.000 0.894 98 L HN 0.138 nan 8.230 nan 0.000 0.432 99 V N -0.319 119.267 119.914 -0.547 0.000 2.427 99 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 99 V C 2.353 178.360 176.094 -0.145 0.000 1.051 99 V CA 1.561 63.637 62.300 -0.373 0.000 1.048 99 V CB -0.469 31.042 31.823 -0.521 0.000 0.666 99 V HN 0.453 nan 8.190 nan 0.000 0.456 100 L N 0.974 122.108 121.223 -0.148 0.000 2.046 100 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 100 L C 2.286 179.153 176.870 -0.005 0.000 1.077 100 L CA 2.120 56.925 54.840 -0.059 0.000 0.747 100 L CB -0.958 41.068 42.059 -0.054 0.000 0.896 100 L HN 0.402 nan 8.230 nan 0.000 0.432 101 N N -0.893 117.812 118.700 0.008 0.000 2.084 101 N HA -0.275 4.464 4.740 -0.001 0.000 0.190 101 N C 2.096 177.666 175.510 0.100 0.000 1.030 101 N CA 1.832 54.935 53.050 0.089 0.000 0.849 101 N CB -0.293 38.325 38.487 0.218 0.000 1.012 101 N HN 0.436 nan 8.380 nan 0.000 0.423 102 F N 1.742 121.665 119.950 -0.045 0.000 2.060 102 F HA -0.145 4.382 4.527 -0.000 0.000 0.295 102 F C 2.490 178.273 175.800 -0.029 0.000 1.120 102 F CA 1.182 59.165 58.000 -0.028 0.000 1.205 102 F CB -0.535 38.430 39.000 -0.057 0.000 0.986 102 F HN -0.194 nan 8.300 nan 0.000 0.470 103 V N 1.302 121.341 119.914 0.208 0.000 2.317 103 V HA -0.387 3.733 4.120 -0.001 0.000 0.251 103 V C 2.320 178.413 176.094 -0.002 0.000 1.065 103 V CA 2.387 64.739 62.300 0.085 0.000 1.049 103 V CB -1.144 30.718 31.823 0.064 0.000 0.651 103 V HN 0.596 nan 8.190 nan 0.000 0.450 104 E N -0.113 120.084 120.200 -0.005 0.000 2.333 104 E HA -0.270 4.080 4.350 -0.001 0.000 0.198 104 E C 1.977 178.549 176.600 -0.047 0.000 1.007 104 E CA 1.666 58.054 56.400 -0.019 0.000 0.845 104 E CB -0.065 29.632 29.700 -0.006 0.000 0.766 104 E HN 0.550 nan 8.360 nan 0.000 0.507 105 K N 0.035 120.378 120.400 -0.094 0.000 2.403 105 K HA 0.187 4.506 4.320 -0.001 0.000 0.199 105 K C 0.160 176.637 176.600 -0.205 0.000 1.199 105 K CA -0.003 56.202 56.287 -0.137 0.000 0.924 105 K CB 0.719 33.138 32.500 -0.135 0.000 1.137 105 K HN -0.004 nan 8.250 nan 0.000 0.510 106 E N 0.936 120.940 120.200 -0.326 0.000 2.313 106 E HA 0.004 4.354 4.350 -0.001 0.000 0.272 106 E C -1.065 175.458 176.600 -0.128 0.000 1.038 106 E CA -0.168 56.057 56.400 -0.292 0.000 0.863 106 E CB 1.088 30.493 29.700 -0.492 0.000 1.060 106 E HN -0.046 nan 8.360 nan 0.000 0.402 107 D N 3.754 124.103 120.400 -0.085 0.000 2.741 107 D HA 0.150 4.790 4.640 -0.001 0.000 0.233 107 D C -0.590 175.701 176.300 -0.015 0.000 1.160 107 D CA -0.192 53.784 54.000 -0.041 0.000 1.003 107 D CB -0.259 40.520 40.800 -0.035 0.000 1.064 107 D HN 0.317 nan 8.370 nan 0.000 0.503 108 L N 1.618 122.843 121.223 0.004 0.000 2.499 108 L HA 0.055 4.395 4.340 -0.001 0.000 0.273 108 L C 1.237 178.121 176.870 0.025 0.000 1.195 108 L CA -0.197 54.665 54.840 0.037 0.000 0.882 108 L CB 0.550 42.650 42.059 0.069 0.000 1.133 108 L HN 0.314 nan 8.230 nan 0.000 0.483 109 S N 2.008 117.724 115.700 0.026 0.000 2.600 109 S HA 0.022 4.492 4.470 -0.001 0.000 0.265 109 S C 0.685 175.296 174.600 0.018 0.000 1.325 109 S CA -0.483 57.727 58.200 0.018 0.000 1.002 109 S CB 1.459 64.669 63.200 0.017 0.000 0.921 109 S HN 0.662 nan 8.310 nan 0.000 0.554 110 Q N 0.631 120.439 119.800 0.013 0.000 2.170 110 Q HA -0.113 4.226 4.340 -0.001 0.000 0.203 110 Q C 1.232 177.240 176.000 0.013 0.000 0.976 110 Q CA 2.207 58.017 55.803 0.012 0.000 0.858 110 Q CB -0.453 28.290 28.738 0.008 0.000 0.907 110 Q HN 0.829 nan 8.270 nan 0.000 0.433 111 D N -0.153 120.254 120.400 0.013 0.000 2.144 111 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 111 D C 1.525 177.834 176.300 0.015 0.000 0.978 111 D CA 1.186 55.193 54.000 0.012 0.000 0.833 111 D CB 0.018 40.824 40.800 0.011 0.000 0.961 111 D HN 0.493 nan 8.370 nan 0.000 0.470 112 E N 0.385 120.598 120.200 0.021 0.000 2.046 112 E HA -0.061 4.289 4.350 -0.001 0.000 0.190 112 E C 2.405 179.021 176.600 0.026 0.000 0.982 112 E CA 0.300 56.716 56.400 0.028 0.000 0.800 112 E CB -0.008 29.718 29.700 0.044 0.000 0.756 112 E HN 0.240 nan 8.360 nan 0.000 0.449 113 I N 1.483 122.070 120.570 0.027 0.000 2.185 113 I HA -0.304 3.866 4.170 -0.001 0.000 0.246 113 I C 2.371 178.497 176.117 0.016 0.000 1.088 113 I CA 1.109 62.422 61.300 0.023 0.000 1.347 113 I CB -0.207 37.805 38.000 0.020 0.000 1.041 113 I HN 0.076 nan 8.210 nan 0.000 0.415 114 E N 0.411 120.619 120.200 0.013 0.000 2.072 114 E HA -0.175 4.175 4.350 -0.001 0.000 0.190 114 E C 2.037 178.642 176.600 0.007 0.000 0.982 114 E CA 0.789 57.194 56.400 0.009 0.000 0.803 114 E CB -0.289 29.415 29.700 0.007 0.000 0.755 114 E HN 0.419 nan 8.360 nan 0.000 0.453 115 E N 0.447 120.652 120.200 0.007 0.000 2.070 115 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 115 E C 2.225 178.827 176.600 0.004 0.000 1.004 115 E CA 0.952 57.354 56.400 0.004 0.000 0.805 115 E CB -0.123 29.580 29.700 0.004 0.000 0.744 115 E HN 0.214 nan 8.360 nan 0.000 0.451 116 L N -0.136 121.091 121.223 0.007 0.000 2.141 116 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 116 L C 2.704 179.581 176.870 0.011 0.000 1.094 116 L CA 0.814 55.659 54.840 0.008 0.000 0.763 116 L CB -0.244 41.820 42.059 0.008 0.000 0.908 116 L HN 0.018 nan 8.230 nan 0.000 0.437 117 R N 0.030 120.536 120.500 0.010 0.000 2.070 117 R HA -0.131 4.209 4.340 -0.001 0.000 0.233 117 R C 2.123 178.427 176.300 0.006 0.000 1.137 117 R CA 1.528 57.634 56.100 0.009 0.000 0.945 117 R CB -0.288 30.017 30.300 0.008 0.000 0.845 117 R HN 0.362 nan 8.270 nan 0.000 0.430 118 N N 0.600 119.303 118.700 0.004 0.000 2.258 118 N HA -0.182 4.558 4.740 -0.001 0.000 0.187 118 N C 1.688 177.197 175.510 -0.001 0.000 1.012 118 N CA 1.224 54.275 53.050 0.001 0.000 0.870 118 N CB -0.111 38.376 38.487 -0.001 0.000 0.977 118 N HN 0.307 nan 8.380 nan 0.000 0.434 119 I N 0.335 120.906 120.570 0.000 0.000 2.333 119 I HA -0.150 4.019 4.170 -0.001 0.000 0.246 119 I C 1.975 178.092 176.117 0.001 0.000 1.106 119 I CA 0.521 61.820 61.300 -0.002 0.000 1.411 119 I CB -0.011 37.990 38.000 0.001 0.000 1.082 119 I HN 0.026 nan 8.210 nan 0.000 0.420 120 L N 0.296 121.525 121.223 0.010 0.000 2.005 120 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 120 L C 1.868 178.741 176.870 0.005 0.000 1.072 120 L CA 1.182 56.031 54.840 0.014 0.000 0.744 120 L CB -0.836 41.237 42.059 0.024 0.000 0.895 120 L HN 0.240 nan 8.230 nan 0.000 0.433 121 N N 0.407 119.110 118.700 0.004 0.000 2.651 121 N HA -0.149 4.590 4.740 -0.001 0.000 0.193 121 N C 0.760 176.268 175.510 -0.004 0.000 1.149 121 N CA 0.917 53.967 53.050 0.000 0.000 0.933 121 N CB -0.252 38.235 38.487 0.001 0.000 0.974 121 N HN 0.116 nan 8.380 nan 0.000 0.448 122 K N 0.943 121.338 120.400 -0.008 0.000 2.994 122 K HA 0.179 4.499 4.320 -0.001 0.000 0.231 122 K C -0.231 176.358 176.600 -0.017 0.000 1.174 122 K CA -0.186 56.093 56.287 -0.013 0.000 1.221 122 K CB -0.150 32.340 32.500 -0.017 0.000 1.166 122 K HN 0.014 nan 8.250 nan 0.000 0.453 123 K N 0.000 120.392 120.400 -0.014 0.000 2.780 123 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 123 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 123 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543