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 3co1_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMAVNVYST SVTSENLSRH DMLAWVNDSL HLNYTKIEQL CSGAAYCQFM DATA SEQUENCE DMLFPGCVHL RKVKFQAKLE HEYIHNFKVL QAAFKKMGVD KIIPVEKLVK DATA SEQUENCE GKFQDNFEFI QWFKKFFDAN YDGKDYNPLL AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.031 3.960 0.118 0.000 0.244 -1 G C 0.000 174.908 174.900 0.013 0.000 0.946 -1 G CA 0.000 45.121 45.100 0.036 0.000 0.502 0 S N 0.862 116.575 115.700 0.021 0.000 2.576 0 S HA 0.603 5.144 4.470 0.118 0.000 0.276 0 S C 0.818 175.376 174.600 -0.071 0.000 1.339 0 S CA -0.585 57.611 58.200 -0.007 0.000 1.039 0 S CB 0.975 64.182 63.200 0.013 0.000 0.902 0 S HN 0.574 nan 8.310 nan 0.000 0.516 1 M N 1.954 121.495 119.600 -0.098 0.000 2.198 1 M HA 0.339 4.890 4.480 0.118 0.000 0.315 1 M C 0.807 176.977 176.300 -0.217 0.000 1.134 1 M CA -0.349 54.844 55.300 -0.179 0.000 1.171 1 M CB 0.311 32.851 32.600 -0.100 0.000 1.413 1 M HN 0.973 nan 8.290 nan 0.000 0.467 2 A N 1.773 124.399 122.820 -0.324 0.000 2.445 2 A HA 0.395 4.786 4.320 0.118 0.000 0.242 2 A C -0.238 177.324 177.584 -0.037 0.000 1.075 2 A CA -0.516 51.415 52.037 -0.176 0.000 0.777 2 A CB 0.063 19.031 19.000 -0.054 0.000 1.013 2 A HN 0.596 nan 8.150 nan 0.000 0.493 3 V N 4.464 124.348 119.914 -0.050 0.000 2.385 3 V HA 0.113 4.304 4.120 0.118 0.000 0.269 3 V C 0.323 176.405 176.094 -0.021 0.000 1.043 3 V CA -0.769 61.499 62.300 -0.054 0.000 0.906 3 V CB 0.574 32.327 31.823 -0.115 0.000 0.995 3 V HN 0.869 nan 8.190 nan 0.000 0.467 4 N N 3.048 121.765 118.700 0.029 0.000 2.503 4 N HA 0.386 5.197 4.740 0.118 0.000 0.267 4 N C -0.620 174.756 175.510 -0.224 0.000 1.214 4 N CA -0.169 52.849 53.050 -0.055 0.000 0.959 4 N CB 2.070 40.440 38.487 -0.194 0.000 1.142 4 N HN 0.389 nan 8.380 nan 0.000 0.455 5 V N 2.723 122.505 119.914 -0.219 0.000 2.448 5 V HA 0.390 4.581 4.120 0.118 0.000 0.295 5 V C -0.901 175.070 176.094 -0.204 0.000 1.025 5 V CA -0.567 61.643 62.300 -0.150 0.000 0.859 5 V CB 0.609 32.372 31.823 -0.100 0.000 0.988 5 V HN 0.494 nan 8.190 nan 0.000 0.431 6 Y N 1.411 121.815 120.300 0.173 0.000 2.621 6 Y HA 0.327 4.948 4.550 0.118 0.000 0.334 6 Y C 1.657 177.619 175.900 0.104 0.000 1.074 6 Y CA -0.317 57.862 58.100 0.131 0.000 1.149 6 Y CB 1.774 40.278 38.460 0.074 0.000 1.302 6 Y HN 0.620 nan 8.280 nan 0.000 0.501 7 S N -1.583 114.268 115.700 0.252 0.000 2.442 7 S HA -0.168 4.373 4.470 0.118 0.000 0.236 7 S C 1.330 175.999 174.600 0.115 0.000 1.007 7 S CA 1.662 59.950 58.200 0.147 0.000 0.965 7 S CB -1.004 62.258 63.200 0.104 0.000 0.773 7 S HN 0.848 nan 8.310 nan 0.000 0.504 8 T N -1.143 113.490 114.554 0.132 0.000 3.081 8 T HA 0.271 4.692 4.350 0.118 0.000 0.250 8 T C 0.658 175.411 174.700 0.088 0.000 1.100 8 T CA -0.111 62.039 62.100 0.082 0.000 1.038 8 T CB -0.278 68.617 68.868 0.044 0.000 0.962 8 T HN 0.250 nan 8.240 nan 0.000 0.516 9 S N 1.748 117.527 115.700 0.133 0.000 2.564 9 S HA 0.381 4.922 4.470 0.118 0.000 0.278 9 S C 0.245 174.868 174.600 0.039 0.000 1.333 9 S CA -0.723 57.535 58.200 0.097 0.000 1.048 9 S CB 1.063 64.326 63.200 0.105 0.000 0.900 9 S HN 0.287 nan 8.310 nan 0.000 0.505 10 V N 4.172 124.094 119.914 0.014 0.000 2.479 10 V HA 0.361 4.552 4.120 0.118 0.000 0.281 10 V C 0.827 176.901 176.094 -0.034 0.000 1.031 10 V CA 0.015 62.310 62.300 -0.009 0.000 1.038 10 V CB 0.071 31.886 31.823 -0.013 0.000 0.981 10 V HN 1.088 nan 8.190 nan 0.000 0.478 11 T N 1.072 115.599 114.554 -0.043 0.000 2.865 11 T HA 0.537 4.958 4.350 0.118 0.000 0.294 11 T C -0.124 174.532 174.700 -0.074 0.000 1.119 11 T CA -0.562 61.492 62.100 -0.076 0.000 1.007 11 T CB 1.721 70.533 68.868 -0.093 0.000 1.225 11 T HN 0.569 nan 8.240 nan 0.000 0.515 12 S N 0.814 116.455 115.700 -0.099 0.000 2.589 12 S HA 0.222 4.763 4.470 0.118 0.000 0.265 12 S C 0.499 175.049 174.600 -0.083 0.000 1.342 12 S CA -0.558 57.588 58.200 -0.090 0.000 1.005 12 S CB -0.244 62.886 63.200 -0.116 0.000 0.909 12 S HN 0.841 nan 8.310 nan 0.000 0.555 13 E N 2.725 122.888 120.200 -0.062 0.000 2.422 13 E HA 0.053 4.474 4.350 0.118 0.000 0.260 13 E C -0.288 176.271 176.600 -0.070 0.000 1.108 13 E CA -0.430 55.940 56.400 -0.049 0.000 0.943 13 E CB -0.047 29.638 29.700 -0.025 0.000 0.961 13 E HN 0.558 nan 8.360 nan 0.000 0.443 14 N N 0.624 119.287 118.700 -0.062 0.000 2.374 14 N HA 0.080 4.891 4.740 0.118 0.000 0.241 14 N C -0.275 175.208 175.510 -0.044 0.000 1.262 14 N CA 0.080 53.080 53.050 -0.083 0.000 0.880 14 N CB 0.243 38.681 38.487 -0.082 0.000 1.105 14 N HN 0.381 nan 8.380 nan 0.000 0.438 15 L N 0.551 121.744 121.223 -0.051 0.000 2.343 15 L HA 0.332 4.743 4.340 0.118 0.000 0.275 15 L C 0.853 177.814 176.870 0.153 0.000 1.056 15 L CA -0.818 54.039 54.840 0.028 0.000 0.804 15 L CB 1.234 43.291 42.059 -0.004 0.000 1.203 15 L HN 0.621 nan 8.230 nan 0.000 0.440 16 S N 1.716 117.532 115.700 0.194 0.000 2.580 16 S HA 0.136 4.677 4.470 0.118 0.000 0.266 16 S C 1.098 175.911 174.600 0.355 0.000 1.354 16 S CA -0.446 57.922 58.200 0.280 0.000 1.008 16 S CB 0.803 64.132 63.200 0.215 0.000 0.898 16 S HN 0.630 nan 8.310 nan 0.000 0.555 17 R N 0.278 121.001 120.500 0.372 0.000 2.096 17 R HA -0.200 4.211 4.340 0.118 0.000 0.240 17 R C 2.303 178.764 176.300 0.269 0.000 1.139 17 R CA 2.134 58.431 56.100 0.330 0.000 0.952 17 R CB -1.026 29.373 30.300 0.165 0.000 0.854 17 R HN 0.936 nan 8.270 nan 0.000 0.436 18 H N 1.004 120.165 119.070 0.152 0.000 2.319 18 H HA -0.123 4.493 4.556 0.100 0.000 0.299 18 H C 1.470 176.879 175.328 0.136 0.000 1.092 18 H CA 2.087 58.207 56.048 0.122 0.000 1.302 18 H CB -0.072 29.742 29.762 0.087 0.000 1.373 18 H HN 0.114 nan 8.280 nan 0.000 0.497 19 D N -0.374 120.128 120.400 0.169 0.000 2.149 19 D HA -0.118 4.593 4.640 0.118 0.000 0.201 19 D C 2.171 178.545 176.300 0.124 0.000 0.972 19 D CA 0.965 55.032 54.000 0.112 0.000 0.835 19 D CB -0.288 40.603 40.800 0.152 0.000 0.966 19 D HN 0.370 nan 8.370 nan 0.000 0.476 20 M N 0.200 119.907 119.600 0.178 0.000 2.086 20 M HA -0.058 4.493 4.480 0.118 0.000 0.261 20 M C 1.861 178.328 176.300 0.279 0.000 1.067 20 M CA 1.285 56.735 55.300 0.250 0.000 1.116 20 M CB -0.356 32.411 32.600 0.279 0.000 1.348 20 M HN -0.057 nan 8.290 nan 0.000 0.407 21 L N -0.675 120.657 121.223 0.181 0.000 2.093 21 L HA -0.134 4.277 4.340 0.118 0.000 0.208 21 L C 2.509 179.393 176.870 0.024 0.000 1.085 21 L CA 1.015 55.928 54.840 0.122 0.000 0.755 21 L CB -1.129 40.995 42.059 0.108 0.000 0.904 21 L HN 0.408 nan 8.230 nan 0.000 0.435 22 A N -0.306 122.489 122.820 -0.041 0.000 1.908 22 A HA -0.285 4.105 4.320 0.118 0.000 0.218 22 A C 2.010 179.615 177.584 0.034 0.000 1.181 22 A CA 1.784 53.783 52.037 -0.063 0.000 0.627 22 A CB -1.068 17.859 19.000 -0.123 0.000 0.818 22 A HN 0.650 nan 8.150 nan 0.000 0.445 23 W N 0.732 121.993 121.300 -0.065 0.000 2.355 23 W HA -0.160 4.575 4.660 0.125 0.000 0.309 23 W C 1.906 178.399 176.519 -0.043 0.000 1.206 23 W CA 2.137 59.444 57.345 -0.063 0.000 1.284 23 W CB -0.542 28.866 29.460 -0.086 0.000 1.145 23 W HN 0.091 nan 8.180 nan 0.000 0.502 24 V N 1.935 121.702 119.914 -0.246 0.000 2.287 24 V HA -0.379 3.812 4.120 0.118 0.000 0.248 24 V C 2.284 178.101 176.094 -0.461 0.000 1.053 24 V CA 2.403 64.433 62.300 -0.450 0.000 1.027 24 V CB -1.142 30.574 31.823 -0.178 0.000 0.646 24 V HN 0.237 nan 8.190 nan 0.000 0.447 25 N N 0.195 118.712 118.700 -0.305 0.000 2.142 25 N HA -0.142 4.669 4.740 0.118 0.000 0.186 25 N C 1.581 176.946 175.510 -0.241 0.000 1.023 25 N CA 1.554 54.430 53.050 -0.289 0.000 0.852 25 N CB -0.488 37.884 38.487 -0.191 0.000 0.998 25 N HN 0.465 nan 8.380 nan 0.000 0.424 26 D N 0.131 120.420 120.400 -0.186 0.000 2.117 26 D HA -0.020 4.690 4.640 0.118 0.000 0.197 26 D C 1.864 178.078 176.300 -0.143 0.000 0.987 26 D CA 0.849 54.781 54.000 -0.113 0.000 0.829 26 D CB -0.255 40.519 40.800 -0.043 0.000 0.961 26 D HN 0.099 nan 8.370 nan 0.000 0.460 27 S N -0.114 115.403 115.700 -0.306 0.000 2.368 27 S HA 0.023 4.564 4.470 0.118 0.000 0.224 27 S C 1.869 176.316 174.600 -0.255 0.000 1.029 27 S CA 0.596 58.603 58.200 -0.321 0.000 0.988 27 S CB 0.130 62.963 63.200 -0.611 0.000 0.838 27 S HN 0.231 nan 8.310 nan 0.000 0.462 28 L N 0.178 121.184 121.223 -0.361 0.000 2.766 28 L HA 0.307 4.718 4.340 0.118 0.000 0.242 28 L C 0.277 177.068 176.870 -0.132 0.000 1.136 28 L CA -0.030 54.628 54.840 -0.303 0.000 0.933 28 L CB -0.155 41.549 42.059 -0.593 0.000 1.241 28 L HN 0.449 nan 8.230 nan 0.000 0.522 29 H N 0.981 119.916 119.070 -0.225 0.000 2.748 29 H HA -0.142 4.485 4.556 0.119 0.000 0.322 29 H C -0.786 174.424 175.328 -0.197 0.000 1.208 29 H CA 0.234 56.178 56.048 -0.172 0.000 1.151 29 H CB -0.928 28.757 29.762 -0.128 0.000 1.505 29 H HN 0.259 nan 8.280 nan 0.000 0.429 30 L N 0.775 121.801 121.223 -0.327 0.000 2.271 30 L HA 0.372 4.783 4.340 0.118 0.000 0.265 30 L C 1.047 177.748 176.870 -0.282 0.000 1.013 30 L CA -0.928 53.698 54.840 -0.357 0.000 0.820 30 L CB 1.163 42.846 42.059 -0.626 0.000 1.352 30 L HN 0.174 nan 8.230 nan 0.000 0.443 31 N N -0.301 118.306 118.700 -0.155 0.000 2.553 31 N HA 0.154 4.965 4.740 0.118 0.000 0.298 31 N C -1.145 174.440 175.510 0.124 0.000 1.596 31 N CA -0.250 52.776 53.050 -0.040 0.000 0.910 31 N CB 0.449 38.914 38.487 -0.035 0.000 1.336 31 N HN 0.294 nan 8.380 nan 0.000 0.497 32 Y N 1.419 121.678 120.300 -0.068 0.000 2.497 32 Y HA 0.055 4.673 4.550 0.113 0.000 0.334 32 Y C 2.143 178.032 175.900 -0.019 0.000 1.199 32 Y CA -0.145 57.931 58.100 -0.040 0.000 1.425 32 Y CB 0.572 39.007 38.460 -0.042 0.000 1.291 32 Y HN 0.108 nan 8.280 nan 0.000 0.562 33 T N -1.798 112.836 114.554 0.132 0.000 2.975 33 T HA 0.318 4.738 4.350 0.118 0.000 0.261 33 T C 0.146 174.888 174.700 0.071 0.000 0.984 33 T CA -0.284 61.866 62.100 0.083 0.000 0.911 33 T CB 0.440 69.339 68.868 0.052 0.000 1.127 33 T HN 0.362 nan 8.240 nan 0.000 0.514 34 K N 0.738 121.166 120.400 0.047 0.000 2.427 34 K HA 0.497 4.888 4.320 0.118 0.000 0.252 34 K C 0.210 176.852 176.600 0.071 0.000 0.931 34 K CA -0.938 55.382 56.287 0.054 0.000 0.793 34 K CB 2.186 34.696 32.500 0.017 0.000 1.211 34 K HN -0.191 nan 8.250 nan 0.000 0.426 35 I N 1.996 122.668 120.570 0.170 0.000 2.335 35 I HA -0.218 4.023 4.170 0.118 0.000 0.251 35 I C 1.557 177.744 176.117 0.117 0.000 1.129 35 I CA 1.717 63.138 61.300 0.201 0.000 1.402 35 I CB -0.480 37.685 38.000 0.276 0.000 1.069 35 I HN 0.749 nan 8.210 nan 0.000 0.424 36 E N 0.162 120.422 120.200 0.100 0.000 2.333 36 E HA -0.216 4.205 4.350 0.118 0.000 0.198 36 E C 1.995 178.536 176.600 -0.098 0.000 1.007 36 E CA 0.483 56.907 56.400 0.040 0.000 0.845 36 E CB -0.056 29.688 29.700 0.072 0.000 0.766 36 E HN 0.567 nan 8.360 nan 0.000 0.507 37 Q N 0.015 119.681 119.800 -0.224 0.000 2.291 37 Q HA -0.115 4.296 4.340 0.118 0.000 0.206 37 Q C 1.872 177.585 176.000 -0.478 0.000 0.976 37 Q CA 0.668 56.166 55.803 -0.509 0.000 0.875 37 Q CB -0.001 28.128 28.738 -1.015 0.000 0.927 37 Q HN 0.352 nan 8.270 nan 0.000 0.450 38 L N 0.303 121.401 121.223 -0.208 0.000 2.456 38 L HA -0.137 4.274 4.340 0.118 0.000 0.224 38 L C 2.524 179.406 176.870 0.019 0.000 1.148 38 L CA 0.400 55.204 54.840 -0.060 0.000 0.825 38 L CB -0.544 41.560 42.059 0.074 0.000 0.937 38 L HN 0.483 nan 8.230 nan 0.000 0.450 39 C N -1.965 117.301 119.300 -0.056 0.000 2.449 39 C HA -0.031 4.500 4.460 0.118 0.000 0.283 39 C C 2.975 177.787 174.990 -0.297 0.000 1.453 39 C CA 0.200 59.192 59.018 -0.043 0.000 1.779 39 C CB -1.423 26.227 27.740 -0.149 0.000 1.779 39 C HN 0.613 nan 8.230 nan 0.000 0.546 40 S N 0.153 115.536 115.700 -0.529 0.000 2.489 40 S HA 0.315 4.856 4.470 0.118 0.000 0.228 40 S C 1.865 176.273 174.600 -0.321 0.000 0.995 40 S CA 1.526 59.361 58.200 -0.608 0.000 0.934 40 S CB -0.788 62.208 63.200 -0.339 0.000 0.771 40 S HN 1.799 nan 8.310 nan 0.000 0.522 41 G N 0.744 109.284 108.800 -0.433 0.000 2.253 41 G HA2 -0.291 3.739 3.960 0.118 0.000 0.251 41 G HA3 -0.291 3.739 3.960 0.118 0.000 0.251 41 G C 1.137 175.772 174.900 -0.442 0.000 0.998 41 G CA 0.417 45.007 45.100 -0.851 0.000 0.621 41 G HN 1.255 nan 8.290 nan 0.000 0.524 42 A N 0.618 123.253 122.820 -0.308 0.000 1.898 42 A HA 0.465 4.855 4.320 0.118 0.000 0.216 42 A C 2.847 180.302 177.584 -0.215 0.000 1.181 42 A CA 2.804 54.667 52.037 -0.290 0.000 0.620 42 A CB -0.901 17.939 19.000 -0.266 0.000 0.819 42 A HN 1.787 nan 8.150 nan 0.000 0.442 43 A N -1.120 121.564 122.820 -0.226 0.000 1.902 43 A HA -0.074 4.317 4.320 0.118 0.000 0.217 43 A C 2.055 179.458 177.584 -0.302 0.000 1.181 43 A CA 1.610 53.433 52.037 -0.356 0.000 0.623 43 A CB -0.871 17.895 19.000 -0.390 0.000 0.818 43 A HN 0.554 nan 8.150 nan 0.000 0.443 44 Y N -0.258 119.995 120.300 -0.080 0.000 2.165 44 Y HA -0.287 4.331 4.550 0.113 0.000 0.286 44 Y C 2.904 178.830 175.900 0.044 0.000 1.155 44 Y CA 0.883 58.932 58.100 -0.086 0.000 1.164 44 Y CB -1.371 36.976 38.460 -0.188 0.000 0.978 44 Y HN 0.385 nan 8.280 nan 0.000 0.513 45 C N -0.360 118.993 119.300 0.088 0.000 2.429 45 C HA -0.217 4.313 4.460 0.118 0.000 0.277 45 C C 2.669 177.744 174.990 0.142 0.000 1.262 45 C CA 1.095 60.169 59.018 0.095 0.000 1.733 45 C CB -1.109 26.608 27.740 -0.039 0.000 2.010 45 C HN 0.588 nan 8.230 nan 0.000 0.483 46 Q N -0.539 119.296 119.800 0.059 0.000 2.084 46 Q HA -0.153 4.258 4.340 0.118 0.000 0.202 46 Q C 1.982 177.942 176.000 -0.067 0.000 0.978 46 Q CA 1.479 57.309 55.803 0.046 0.000 0.844 46 Q CB -0.310 28.414 28.738 -0.023 0.000 0.898 46 Q HN 0.645 nan 8.270 nan 0.000 0.426 47 F N 0.269 120.240 119.950 0.035 0.000 2.171 47 F HA -0.179 4.420 4.527 0.121 0.000 0.300 47 F C 2.230 178.203 175.800 0.289 0.000 1.090 47 F CA 0.930 59.025 58.000 0.159 0.000 1.293 47 F CB -0.239 39.037 39.000 0.460 0.000 1.013 47 F HN 0.107 nan 8.300 nan 0.000 0.486 48 M N -0.418 119.525 119.600 0.572 0.000 2.159 48 M HA -0.209 4.342 4.480 0.118 0.000 0.263 48 M C 1.872 178.358 176.300 0.311 0.000 1.063 48 M CA 1.512 57.126 55.300 0.523 0.000 1.110 48 M CB -1.214 31.731 32.600 0.575 0.000 1.374 48 M HN 0.106 nan 8.290 nan 0.000 0.411 49 D N -0.063 120.465 120.400 0.212 0.000 2.144 49 D HA -0.158 4.553 4.640 0.118 0.000 0.200 49 D C 2.076 178.399 176.300 0.039 0.000 0.978 49 D CA 1.030 55.139 54.000 0.182 0.000 0.833 49 D CB 0.004 40.969 40.800 0.275 0.000 0.961 49 D HN 0.287 nan 8.370 nan 0.000 0.470 50 M N -0.509 118.914 119.600 -0.295 0.000 2.132 50 M HA -0.100 4.451 4.480 0.118 0.000 0.263 50 M C 1.724 177.964 176.300 -0.100 0.000 1.065 50 M CA 1.179 56.251 55.300 -0.380 0.000 1.122 50 M CB 0.038 32.284 32.600 -0.591 0.000 1.365 50 M HN 0.089 nan 8.290 nan 0.000 0.411 51 L N -0.732 120.368 121.223 -0.205 0.000 2.005 51 L HA -0.065 4.346 4.340 0.118 0.000 0.207 51 L C 0.079 176.492 176.870 -0.763 0.000 1.072 51 L CA 0.875 55.304 54.840 -0.684 0.000 0.744 51 L CB -0.176 41.182 42.059 -1.168 0.000 0.895 51 L HN 0.229 nan 8.230 nan 0.000 0.433 52 F N -0.928 119.081 119.950 0.099 0.000 2.769 52 F HA 0.372 4.970 4.527 0.118 0.000 0.358 52 F C -2.410 173.460 175.800 0.117 0.000 1.285 52 F CA -2.806 55.248 58.000 0.090 0.000 1.199 52 F CB -0.175 38.879 39.000 0.090 0.000 1.558 52 F HN -0.280 nan 8.300 nan 0.000 0.583 53 P HA 0.163 nan 4.420 nan 0.000 0.261 53 P C 1.021 178.443 177.300 0.203 0.000 1.183 53 P CA 1.334 64.564 63.100 0.216 0.000 0.761 53 P CB 0.656 32.467 31.700 0.185 0.000 0.785 54 G N 2.444 111.365 108.800 0.201 0.000 2.195 54 G HA2 -0.328 3.703 3.960 0.118 0.000 0.224 54 G HA3 -0.328 3.703 3.960 0.118 0.000 0.224 54 G C 1.063 176.061 174.900 0.163 0.000 0.990 54 G CA 0.088 45.293 45.100 0.176 0.000 0.639 54 G HN 0.677 nan 8.290 nan 0.000 0.514 55 C N -0.278 119.133 119.300 0.186 0.000 2.539 55 C HA 0.652 5.183 4.460 0.118 0.000 0.268 55 C C 1.155 176.181 174.990 0.059 0.000 1.395 55 C CA 0.045 59.148 59.018 0.143 0.000 1.757 55 C CB -0.700 27.177 27.740 0.228 0.000 1.851 55 C HN 1.069 nan 8.230 nan 0.000 0.545 56 V N 0.782 120.745 119.914 0.080 0.000 2.789 56 V HA 0.464 4.655 4.120 0.118 0.000 0.311 56 V C -1.073 175.059 176.094 0.065 0.000 1.073 56 V CA -0.541 61.768 62.300 0.016 0.000 0.921 56 V CB 1.602 33.505 31.823 0.134 0.000 1.009 56 V HN 0.545 nan 8.190 nan 0.000 0.426 57 H N 6.990 126.125 119.070 0.107 0.000 3.014 57 H HA 0.311 4.938 4.556 0.119 0.000 0.266 57 H C 1.013 176.401 175.328 0.099 0.000 1.455 57 H CA -0.298 55.807 56.048 0.095 0.000 1.402 57 H CB 0.650 30.453 29.762 0.069 0.000 1.626 57 H HN 0.552 nan 8.280 nan 0.000 0.520 58 L N 1.203 122.570 121.223 0.240 0.000 2.275 58 L HA -0.109 4.302 4.340 0.118 0.000 0.215 58 L C 2.234 179.243 176.870 0.232 0.000 1.119 58 L CA 0.849 55.825 54.840 0.226 0.000 0.790 58 L CB -0.175 42.052 42.059 0.280 0.000 0.919 58 L HN 0.567 nan 8.230 nan 0.000 0.443 59 R N 0.252 120.871 120.500 0.200 0.000 2.200 59 R HA -0.153 4.258 4.340 0.118 0.000 0.234 59 R C 1.865 178.262 176.300 0.162 0.000 1.127 59 R CA 0.969 57.169 56.100 0.166 0.000 0.989 59 R CB -0.098 30.270 30.300 0.113 0.000 0.869 59 R HN 0.371 nan 8.270 nan 0.000 0.459 60 K N 0.200 120.703 120.400 0.172 0.000 2.400 60 K HA 0.091 4.482 4.320 0.118 0.000 0.194 60 K C 0.175 176.907 176.600 0.220 0.000 1.033 60 K CA 0.124 56.540 56.287 0.215 0.000 1.021 60 K CB 0.595 33.208 32.500 0.189 0.000 0.808 60 K HN -0.068 nan 8.250 nan 0.000 0.505 61 V N 2.851 122.802 119.914 0.062 0.000 2.572 61 V HA 0.007 4.198 4.120 0.118 0.000 0.291 61 V C 0.189 176.138 176.094 -0.242 0.000 1.039 61 V CA 0.014 62.205 62.300 -0.181 0.000 1.055 61 V CB 0.805 32.310 31.823 -0.529 0.000 0.969 61 V HN 0.120 nan 8.190 nan 0.000 0.482 62 K N 4.640 124.918 120.400 -0.204 0.000 2.268 62 K HA 0.341 4.732 4.320 0.118 0.000 0.276 62 K C -0.060 176.435 176.600 -0.175 0.000 1.080 62 K CA -0.100 56.112 56.287 -0.124 0.000 0.910 62 K CB 0.605 33.049 32.500 -0.094 0.000 1.163 62 K HN 0.521 nan 8.250 nan 0.000 0.465 63 F N 0.972 120.935 119.950 0.022 0.000 2.615 63 F HA 0.001 4.598 4.527 0.117 0.000 0.297 63 F C 1.718 177.533 175.800 0.025 0.000 1.124 63 F CA 0.557 58.569 58.000 0.019 0.000 1.451 63 F CB 0.396 39.402 39.000 0.009 0.000 1.103 63 F HN 0.488 nan 8.300 nan 0.000 0.569 64 Q N 0.692 120.593 119.800 0.168 0.000 2.211 64 Q HA 0.432 4.843 4.340 0.118 0.000 0.301 64 Q C -0.174 175.868 176.000 0.070 0.000 0.884 64 Q CA -0.480 55.388 55.803 0.109 0.000 1.115 64 Q CB 0.386 29.175 28.738 0.087 0.000 1.217 64 Q HN 0.185 nan 8.270 nan 0.000 0.451 65 A N 0.728 123.595 122.820 0.079 0.000 2.511 65 A HA 0.083 4.474 4.320 0.118 0.000 0.242 65 A C 0.398 178.059 177.584 0.128 0.000 1.069 65 A CA 0.399 52.479 52.037 0.071 0.000 0.763 65 A CB 0.397 19.495 19.000 0.163 0.000 1.001 65 A HN 0.528 nan 8.150 nan 0.000 0.498 66 K N 1.210 121.566 120.400 -0.074 0.000 2.491 66 K HA 0.318 4.709 4.320 0.118 0.000 0.211 66 K C -0.436 175.946 176.600 -0.364 0.000 1.210 66 K CA 0.142 56.378 56.287 -0.084 0.000 1.003 66 K CB 0.403 32.872 32.500 -0.052 0.000 1.009 66 K HN 0.682 nan 8.250 nan 0.000 0.577 67 L N 0.752 121.587 121.223 -0.647 0.000 2.333 67 L HA 0.299 4.710 4.340 0.118 0.000 0.269 67 L C 1.401 177.676 176.870 -0.992 0.000 1.010 67 L CA -0.449 53.987 54.840 -0.673 0.000 0.818 67 L CB 1.903 43.678 42.059 -0.473 0.000 1.306 67 L HN 0.033 nan 8.230 nan 0.000 0.430 68 E N 1.301 121.141 120.200 -0.600 0.000 2.086 68 E HA -0.303 4.118 4.350 0.118 0.000 0.200 68 E C 1.767 178.255 176.600 -0.188 0.000 1.012 68 E CA 2.167 58.366 56.400 -0.336 0.000 0.812 68 E CB -0.023 29.638 29.700 -0.065 0.000 0.743 68 E HN 0.810 nan 8.360 nan 0.000 0.453 69 H N -0.475 118.520 119.070 -0.124 0.000 2.421 69 H HA -0.076 4.552 4.556 0.119 0.000 0.298 69 H C 1.506 176.834 175.328 -0.001 0.000 1.087 69 H CA 1.473 57.499 56.048 -0.037 0.000 1.330 69 H CB -0.157 29.584 29.762 -0.036 0.000 1.388 69 H HN 0.339 nan 8.280 nan 0.000 0.526 70 E N 0.368 120.273 120.200 -0.490 0.000 2.112 70 E HA -0.091 4.330 4.350 0.118 0.000 0.190 70 E C 1.885 178.526 176.600 0.069 0.000 0.979 70 E CA 0.640 56.899 56.400 -0.236 0.000 0.814 70 E CB -0.053 29.422 29.700 -0.376 0.000 0.762 70 E HN 0.435 nan 8.360 nan 0.000 0.460 71 Y N 0.747 121.040 120.300 -0.012 0.000 2.145 71 Y HA -0.159 4.464 4.550 0.122 0.000 0.286 71 Y C 2.155 178.178 175.900 0.205 0.000 1.145 71 Y CA 0.447 58.600 58.100 0.088 0.000 1.148 71 Y CB -0.800 37.736 38.460 0.126 0.000 0.981 71 Y HN 0.036 nan 8.280 nan 0.000 0.507 72 I N -0.663 120.105 120.570 0.330 0.000 2.208 72 I HA -0.372 3.869 4.170 0.118 0.000 0.245 72 I C 2.472 178.722 176.117 0.221 0.000 1.097 72 I CA 1.931 63.385 61.300 0.257 0.000 1.363 72 I CB -0.523 37.575 38.000 0.163 0.000 1.051 72 I HN 0.245 nan 8.210 nan 0.000 0.413 73 H N 1.527 120.663 119.070 0.110 0.000 2.289 73 H HA -0.211 4.416 4.556 0.118 0.000 0.296 73 H C 2.096 177.441 175.328 0.028 0.000 1.091 73 H CA 2.318 58.406 56.048 0.067 0.000 1.274 73 H CB 0.026 29.821 29.762 0.054 0.000 1.364 73 H HN 0.241 nan 8.280 nan 0.000 0.490 74 N N -0.226 118.548 118.700 0.124 0.000 2.188 74 N HA -0.134 4.677 4.740 0.118 0.000 0.184 74 N C 1.637 177.022 175.510 -0.207 0.000 1.018 74 N CA 1.082 54.083 53.050 -0.082 0.000 0.858 74 N CB -0.487 37.894 38.487 -0.177 0.000 0.989 74 N HN 0.336 nan 8.380 nan 0.000 0.426 75 F N 1.713 121.638 119.950 -0.041 0.000 2.293 75 F HA -0.017 4.579 4.527 0.115 0.000 0.300 75 F C 2.113 177.827 175.800 -0.144 0.000 1.086 75 F CA 0.810 58.742 58.000 -0.114 0.000 1.375 75 F CB 0.033 38.953 39.000 -0.135 0.000 1.045 75 F HN -0.095 nan 8.300 nan 0.000 0.516 76 K N 0.182 120.595 120.400 0.022 0.000 2.026 76 K HA -0.101 4.290 4.320 0.118 0.000 0.208 76 K C 2.254 178.806 176.600 -0.079 0.000 1.048 76 K CA 1.189 57.447 56.287 -0.048 0.000 0.929 76 K CB -1.010 31.438 32.500 -0.087 0.000 0.713 76 K HN 0.157 nan 8.250 nan 0.000 0.439 77 V N 1.834 121.675 119.914 -0.123 0.000 2.332 77 V HA -0.239 3.952 4.120 0.118 0.000 0.248 77 V C 2.417 178.473 176.094 -0.062 0.000 1.055 77 V CA 1.440 63.686 62.300 -0.090 0.000 1.038 77 V CB -0.506 31.260 31.823 -0.096 0.000 0.651 77 V HN 0.156 nan 8.190 nan 0.000 0.450 78 L N -0.182 120.984 121.223 -0.094 0.000 2.056 78 L HA -0.168 4.243 4.340 0.118 0.000 0.207 78 L C 2.474 179.240 176.870 -0.174 0.000 1.078 78 L CA 1.869 56.642 54.840 -0.111 0.000 0.749 78 L CB -0.700 41.240 42.059 -0.199 0.000 0.901 78 L HN 0.323 nan 8.230 nan 0.000 0.433 79 Q N -0.808 118.895 119.800 -0.162 0.000 2.084 79 Q HA -0.188 4.223 4.340 0.118 0.000 0.202 79 Q C 2.251 178.260 176.000 0.015 0.000 0.978 79 Q CA 1.662 57.391 55.803 -0.125 0.000 0.844 79 Q CB -0.356 28.333 28.738 -0.082 0.000 0.898 79 Q HN 0.691 nan 8.270 nan 0.000 0.426 80 A N 0.954 123.777 122.820 0.005 0.000 1.902 80 A HA -0.142 4.249 4.320 0.118 0.000 0.217 80 A C 2.267 179.885 177.584 0.056 0.000 1.181 80 A CA 1.612 53.661 52.037 0.020 0.000 0.623 80 A CB -0.751 18.238 19.000 -0.019 0.000 0.818 80 A HN 0.411 nan 8.150 nan 0.000 0.443 81 A N -1.133 121.743 122.820 0.094 0.000 1.898 81 A HA 0.047 4.437 4.320 0.118 0.000 0.216 81 A C 1.913 179.701 177.584 0.339 0.000 1.181 81 A CA 1.475 53.627 52.037 0.192 0.000 0.620 81 A CB -0.685 18.475 19.000 0.267 0.000 0.819 81 A HN 0.409 nan 8.150 nan 0.000 0.442 82 F N 0.386 120.392 119.950 0.095 0.000 2.095 82 F HA -0.137 4.459 4.527 0.115 0.000 0.298 82 F C 2.268 178.092 175.800 0.039 0.000 1.104 82 F CA 1.504 59.554 58.000 0.083 0.000 1.232 82 F CB -0.654 38.389 39.000 0.072 0.000 0.987 82 F HN 0.260 nan 8.300 nan 0.000 0.475 83 K N 0.702 121.239 120.400 0.229 0.000 2.032 83 K HA -0.267 4.124 4.320 0.118 0.000 0.209 83 K C 2.271 178.912 176.600 0.067 0.000 1.048 83 K CA 1.890 58.247 56.287 0.115 0.000 0.927 83 K CB -0.250 32.300 32.500 0.085 0.000 0.712 83 K HN 0.149 nan 8.250 nan 0.000 0.441 84 K N -0.289 120.149 120.400 0.063 0.000 2.103 84 K HA -0.114 4.277 4.320 0.118 0.000 0.207 84 K C 1.667 178.255 176.600 -0.021 0.000 1.048 84 K CA 1.472 57.774 56.287 0.025 0.000 0.930 84 K CB 0.076 32.590 32.500 0.024 0.000 0.716 84 K HN 0.143 nan 8.250 nan 0.000 0.444 85 M N -0.370 119.205 119.600 -0.042 0.000 2.495 85 M HA 0.165 4.716 4.480 0.118 0.000 0.237 85 M C 0.857 177.073 176.300 -0.139 0.000 1.131 85 M CA 0.743 55.932 55.300 -0.185 0.000 1.032 85 M CB 0.092 32.493 32.600 -0.332 0.000 1.513 85 M HN 0.424 nan 8.290 nan 0.000 0.488 86 G N 1.179 109.950 108.800 -0.049 0.000 2.176 86 G HA2 -0.188 3.843 3.960 0.118 0.000 0.252 86 G HA3 -0.188 3.843 3.960 0.118 0.000 0.252 86 G C 0.028 174.916 174.900 -0.019 0.000 1.024 86 G CA 0.074 45.160 45.100 -0.022 0.000 0.755 86 G HN 0.347 nan 8.290 nan 0.000 0.507 87 V N 1.406 121.286 119.914 -0.057 0.000 2.455 87 V HA 0.345 4.536 4.120 0.118 0.000 0.273 87 V C 1.209 177.267 176.094 -0.060 0.000 1.045 87 V CA 0.522 62.727 62.300 -0.157 0.000 0.976 87 V CB 1.396 32.831 31.823 -0.646 0.000 0.993 87 V HN 0.524 nan 8.190 nan 0.000 0.475 88 D N 2.508 122.889 120.400 -0.031 0.000 2.349 88 D HA 0.029 4.740 4.640 0.118 0.000 0.214 88 D C 0.680 176.974 176.300 -0.011 0.000 1.063 88 D CA -0.418 53.597 54.000 0.025 0.000 0.847 88 D CB 0.134 40.987 40.800 0.089 0.000 0.933 88 D HN 0.375 nan 8.370 nan 0.000 0.513 89 K N 1.096 121.431 120.400 -0.109 0.000 2.416 89 K HA 0.081 4.472 4.320 0.118 0.000 0.283 89 K C -0.115 176.434 176.600 -0.084 0.000 1.037 89 K CA -0.337 55.797 56.287 -0.255 0.000 0.995 89 K CB 0.213 32.257 32.500 -0.760 0.000 0.938 89 K HN -0.051 nan 8.250 nan 0.000 0.475 90 I N 6.650 127.148 120.570 -0.120 0.000 2.471 90 I HA 0.084 4.325 4.170 0.118 0.000 0.286 90 I C 0.446 176.485 176.117 -0.131 0.000 1.079 90 I CA -0.238 61.011 61.300 -0.086 0.000 1.398 90 I CB 0.207 38.154 38.000 -0.088 0.000 1.403 90 I HN 0.590 nan 8.210 nan 0.000 0.530 91 I N 9.109 129.580 120.570 -0.165 0.000 2.337 91 I HA 0.150 4.391 4.170 0.118 0.000 0.291 91 I C -1.648 174.219 176.117 -0.417 0.000 1.046 91 I CA -1.485 59.590 61.300 -0.374 0.000 1.324 91 I CB 0.834 38.548 38.000 -0.478 0.000 1.409 91 I HN 0.351 nan 8.210 nan 0.000 0.494 92 P HA 0.087 nan 4.420 nan 0.000 0.230 92 P C 0.997 178.004 177.300 -0.488 0.000 1.791 92 P CA -0.073 62.804 63.100 -0.372 0.000 1.020 92 P CB 0.448 31.980 31.700 -0.281 0.000 1.977 93 V N 2.206 121.812 119.914 -0.512 0.000 2.255 93 V HA -0.270 3.920 4.120 0.118 0.000 0.247 93 V C 2.483 178.332 176.094 -0.408 0.000 1.051 93 V CA 1.967 63.892 62.300 -0.624 0.000 1.018 93 V CB -0.977 30.589 31.823 -0.427 0.000 0.641 93 V HN 0.350 nan 8.190 nan 0.000 0.445 94 E N -0.008 120.046 120.200 -0.243 0.000 2.097 94 E HA -0.279 4.142 4.350 0.118 0.000 0.196 94 E C 2.284 178.801 176.600 -0.138 0.000 1.000 94 E CA 1.562 57.873 56.400 -0.148 0.000 0.804 94 E CB -0.198 29.438 29.700 -0.106 0.000 0.740 94 E HN 0.612 nan 8.360 nan 0.000 0.454 95 K N 0.386 120.685 120.400 -0.169 0.000 2.103 95 K HA -0.054 4.336 4.320 0.118 0.000 0.204 95 K C 2.247 178.760 176.600 -0.145 0.000 1.052 95 K CA 0.737 56.947 56.287 -0.128 0.000 0.945 95 K CB -0.047 32.382 32.500 -0.119 0.000 0.722 95 K HN 0.094 nan 8.250 nan 0.000 0.443 96 L N 1.051 122.111 121.223 -0.272 0.000 2.046 96 L HA -0.154 4.257 4.340 0.118 0.000 0.208 96 L C 2.454 179.244 176.870 -0.135 0.000 1.077 96 L CA 0.992 55.670 54.840 -0.270 0.000 0.747 96 L CB -0.762 40.941 42.059 -0.593 0.000 0.896 96 L HN 0.092 nan 8.230 nan 0.000 0.432 97 V N -3.412 116.429 119.914 -0.123 0.000 2.970 97 V HA -0.113 4.078 4.120 0.118 0.000 0.260 97 V C 2.134 178.327 176.094 0.165 0.000 1.100 97 V CA 1.119 63.484 62.300 0.108 0.000 1.122 97 V CB -0.708 31.229 31.823 0.189 0.000 0.721 97 V HN 0.338 nan 8.190 nan 0.000 0.483 98 K N 1.322 121.760 120.400 0.062 0.000 2.439 98 K HA 0.136 4.527 4.320 0.118 0.000 0.197 98 K C 1.618 178.267 176.600 0.081 0.000 1.041 98 K CA 0.827 57.156 56.287 0.070 0.000 0.970 98 K CB -0.416 32.101 32.500 0.030 0.000 0.773 98 K HN 0.922 nan 8.250 nan 0.000 0.479 99 G N 2.457 111.297 108.800 0.065 0.000 2.176 99 G HA2 -0.296 3.735 3.960 0.118 0.000 0.252 99 G HA3 -0.296 3.735 3.960 0.118 0.000 0.252 99 G C -0.334 174.609 174.900 0.073 0.000 1.024 99 G CA 0.169 45.303 45.100 0.057 0.000 0.755 99 G HN 0.288 nan 8.290 nan 0.000 0.507 100 K N -0.774 119.664 120.400 0.063 0.000 2.368 100 K HA 0.373 4.764 4.320 0.118 0.000 0.282 100 K C 1.147 177.823 176.600 0.127 0.000 1.035 100 K CA -0.587 55.755 56.287 0.091 0.000 0.973 100 K CB 0.545 33.081 32.500 0.060 0.000 0.957 100 K HN 0.122 nan 8.250 nan 0.000 0.474 101 F N 2.971 122.947 119.950 0.044 0.000 2.069 101 F HA -0.276 4.310 4.527 0.097 0.000 0.298 101 F C 2.553 178.428 175.800 0.124 0.000 1.113 101 F CA 1.830 59.865 58.000 0.059 0.000 1.214 101 F CB -0.053 38.950 39.000 0.005 0.000 0.978 101 F HN 0.667 nan 8.300 nan 0.000 0.474 102 Q N 0.142 120.017 119.800 0.125 0.000 2.061 102 Q HA -0.242 4.169 4.340 0.118 0.000 0.204 102 Q C 1.913 177.926 176.000 0.021 0.000 0.984 102 Q CA 2.209 58.056 55.803 0.074 0.000 0.846 102 Q CB -0.333 28.497 28.738 0.155 0.000 0.902 102 Q HN 0.498 nan 8.270 nan 0.000 0.421 103 D N -0.102 120.314 120.400 0.026 0.000 2.144 103 D HA -0.139 4.572 4.640 0.118 0.000 0.200 103 D C 1.584 177.916 176.300 0.052 0.000 0.978 103 D CA 0.815 54.827 54.000 0.021 0.000 0.833 103 D CB -0.265 40.523 40.800 -0.020 0.000 0.961 103 D HN 0.348 nan 8.370 nan 0.000 0.470 104 N N 0.208 118.928 118.700 0.033 0.000 2.216 104 N HA -0.113 4.698 4.740 0.118 0.000 0.183 104 N C 1.711 177.316 175.510 0.159 0.000 1.017 104 N CA 0.355 53.474 53.050 0.115 0.000 0.861 104 N CB -0.220 38.319 38.487 0.087 0.000 0.986 104 N HN 0.102 nan 8.380 nan 0.000 0.428 105 F N 2.617 122.408 119.950 -0.266 0.000 2.163 105 F HA -0.024 4.534 4.527 0.051 0.000 0.297 105 F C 2.197 177.974 175.800 -0.037 0.000 1.094 105 F CA 1.124 58.957 58.000 -0.278 0.000 1.290 105 F CB -0.241 38.327 39.000 -0.720 0.000 1.017 105 F HN 0.004 nan 8.300 nan 0.000 0.483 106 E N -0.863 119.344 120.200 0.012 0.000 2.077 106 E HA -0.264 4.157 4.350 0.118 0.000 0.193 106 E C 2.184 178.857 176.600 0.122 0.000 0.989 106 E CA 1.510 57.914 56.400 0.008 0.000 0.800 106 E CB -0.576 29.157 29.700 0.056 0.000 0.746 106 E HN 0.420 nan 8.360 nan 0.000 0.452 107 F N 1.262 121.251 119.950 0.064 0.000 2.134 107 F HA -0.183 4.416 4.527 0.120 0.000 0.299 107 F C 2.190 178.180 175.800 0.317 0.000 1.097 107 F CA 0.970 59.065 58.000 0.160 0.000 1.264 107 F CB -0.119 38.922 39.000 0.068 0.000 1.001 107 F HN -0.040 nan 8.300 nan 0.000 0.479 108 I N 0.282 121.029 120.570 0.296 0.000 2.394 108 I HA -0.223 4.018 4.170 0.118 0.000 0.251 108 I C 2.184 178.349 176.117 0.080 0.000 1.136 108 I CA 1.302 62.783 61.300 0.301 0.000 1.425 108 I CB -0.655 37.575 38.000 0.385 0.000 1.079 108 I HN 0.163 nan 8.210 nan 0.000 0.425 109 Q N -0.738 119.020 119.800 -0.070 0.000 2.084 109 Q HA -0.267 4.144 4.340 0.118 0.000 0.202 109 Q C 2.028 177.963 176.000 -0.109 0.000 0.978 109 Q CA 2.188 57.891 55.803 -0.168 0.000 0.844 109 Q CB -0.874 27.701 28.738 -0.271 0.000 0.898 109 Q HN 0.752 nan 8.270 nan 0.000 0.426 110 W N 0.653 121.842 121.300 -0.185 0.000 2.379 110 W HA -0.214 4.515 4.660 0.115 0.000 0.307 110 W C 1.990 178.397 176.519 -0.188 0.000 1.200 110 W CA 1.217 58.449 57.345 -0.190 0.000 1.297 110 W CB -0.632 28.706 29.460 -0.205 0.000 1.140 110 W HN 0.092 nan 8.180 nan 0.000 0.507 111 F N 2.103 121.775 119.950 -0.464 0.000 2.171 111 F HA -0.180 4.414 4.527 0.112 0.000 0.300 111 F C 2.446 177.985 175.800 -0.435 0.000 1.090 111 F CA 2.450 60.085 58.000 -0.609 0.000 1.293 111 F CB -0.674 38.212 39.000 -0.191 0.000 1.013 111 F HN -0.161 nan 8.300 nan 0.000 0.486 112 K N 0.996 121.198 120.400 -0.331 0.000 2.063 112 K HA -0.197 4.194 4.320 0.118 0.000 0.208 112 K C 1.895 178.136 176.600 -0.599 0.000 1.048 112 K CA 1.845 57.739 56.287 -0.655 0.000 0.928 112 K CB -0.335 31.724 32.500 -0.736 0.000 0.713 112 K HN 0.242 nan 8.250 nan 0.000 0.442 113 K N -0.783 119.295 120.400 -0.538 0.000 2.026 113 K HA -0.124 4.267 4.320 0.118 0.000 0.208 113 K C 2.094 178.363 176.600 -0.552 0.000 1.048 113 K CA 1.544 57.546 56.287 -0.475 0.000 0.929 113 K CB -0.406 31.861 32.500 -0.388 0.000 0.713 113 K HN 0.145 nan 8.250 nan 0.000 0.439 114 F N 1.168 120.510 119.950 -1.013 0.000 2.095 114 F HA -0.254 4.341 4.527 0.114 0.000 0.298 114 F C 2.011 177.377 175.800 -0.722 0.000 1.104 114 F CA 1.364 58.759 58.000 -1.008 0.000 1.232 114 F CB -0.408 37.605 39.000 -1.644 0.000 0.987 114 F HN -0.041 nan 8.300 nan 0.000 0.475 115 F N 1.432 120.837 119.950 -0.909 0.000 2.095 115 F HA -0.232 4.367 4.527 0.120 0.000 0.298 115 F C 2.242 177.746 175.800 -0.493 0.000 1.104 115 F CA 2.209 59.786 58.000 -0.704 0.000 1.232 115 F CB -0.704 37.981 39.000 -0.524 0.000 0.987 115 F HN -0.057 nan 8.300 nan 0.000 0.475 116 D N 0.351 120.602 120.400 -0.249 0.000 2.149 116 D HA -0.158 4.553 4.640 0.118 0.000 0.198 116 D C 2.246 178.372 176.300 -0.290 0.000 0.990 116 D CA 1.390 55.268 54.000 -0.203 0.000 0.839 116 D CB -0.619 40.051 40.800 -0.216 0.000 0.948 116 D HN 0.386 nan 8.370 nan 0.000 0.460 117 A N 0.121 122.706 122.820 -0.393 0.000 2.119 117 A HA -0.079 4.312 4.320 0.118 0.000 0.217 117 A C 1.808 179.158 177.584 -0.391 0.000 1.153 117 A CA 0.950 52.773 52.037 -0.357 0.000 0.692 117 A CB -0.012 18.774 19.000 -0.357 0.000 0.799 117 A HN 0.138 nan 8.150 nan 0.000 0.458 118 N N -2.542 115.836 118.700 -0.536 0.000 2.297 118 N HA 0.071 4.882 4.740 0.118 0.000 0.208 118 N C -0.565 174.645 175.510 -0.501 0.000 1.176 118 N CA -0.089 52.648 53.050 -0.522 0.000 0.882 118 N CB 0.360 38.409 38.487 -0.731 0.000 1.134 118 N HN 0.458 nan 8.380 nan 0.000 0.489 119 Y N 3.596 123.459 120.300 -0.729 0.000 2.377 119 Y HA 0.066 4.687 4.550 0.119 0.000 0.330 119 Y C 0.755 176.437 175.900 -0.364 0.000 1.108 119 Y CA -0.637 57.037 58.100 -0.710 0.000 1.308 119 Y CB 0.633 38.493 38.460 -1.001 0.000 1.216 119 Y HN 0.030 nan 8.280 nan 0.000 0.518 120 D N 2.430 122.331 120.400 -0.832 0.000 2.369 120 D HA 0.160 4.871 4.640 0.118 0.000 0.211 120 D C 1.461 177.320 176.300 -0.736 0.000 1.077 120 D CA 0.475 54.108 54.000 -0.612 0.000 0.842 120 D CB -0.067 40.529 40.800 -0.341 0.000 0.947 120 D HN 0.882 nan 8.370 nan 0.000 0.509 121 G N 1.351 109.266 108.800 -1.475 0.000 2.157 121 G HA2 -0.326 3.705 3.960 0.118 0.000 0.248 121 G HA3 -0.326 3.705 3.960 0.118 0.000 0.248 121 G C 0.199 174.937 174.900 -0.269 0.000 0.979 121 G CA 0.229 44.865 45.100 -0.774 0.000 0.650 121 G HN 0.745 nan 8.290 nan 0.000 0.529 122 K N 0.779 121.047 120.400 -0.220 0.000 2.355 122 K HA 0.392 4.783 4.320 0.118 0.000 0.270 122 K C -0.425 176.310 176.600 0.225 0.000 1.003 122 K CA -0.306 56.011 56.287 0.050 0.000 0.957 122 K CB 0.854 33.393 32.500 0.065 0.000 0.939 122 K HN 0.027 nan 8.250 nan 0.000 0.482 123 D N 1.212 121.710 120.400 0.163 0.000 2.423 123 D HA -0.000 4.711 4.640 0.118 0.000 0.238 123 D C -1.099 175.353 176.300 0.253 0.000 1.142 123 D CA 0.525 54.631 54.000 0.177 0.000 0.884 123 D CB 0.379 41.233 40.800 0.091 0.000 1.199 123 D HN 0.475 nan 8.370 nan 0.000 0.438 124 Y N 2.102 122.445 120.300 0.072 0.000 2.329 124 Y HA 0.169 4.790 4.550 0.119 0.000 0.328 124 Y C -0.703 175.191 175.900 -0.010 0.000 0.992 124 Y CA -1.057 57.069 58.100 0.044 0.000 1.151 124 Y CB 1.035 39.529 38.460 0.056 0.000 1.150 124 Y HN 0.143 nan 8.280 nan 0.000 0.450 125 N N 8.154 126.543 118.700 -0.519 0.000 2.469 125 N HA 0.282 5.093 4.740 0.118 0.000 0.239 125 N C -2.069 173.040 175.510 -0.669 0.000 1.053 125 N CA -2.318 50.465 53.050 -0.445 0.000 0.937 125 N CB 1.444 39.756 38.487 -0.291 0.000 1.163 125 N HN 0.420 nan 8.380 nan 0.000 0.509 126 P HA -0.043 nan 4.420 nan 0.000 0.230 126 P C 1.244 178.366 177.300 -0.297 0.000 1.158 126 P CA 0.635 63.523 63.100 -0.354 0.000 0.769 126 P CB 0.543 32.149 31.700 -0.157 0.000 0.807 127 L N -1.130 119.928 121.223 -0.275 0.000 2.240 127 L HA -0.032 4.379 4.340 0.118 0.000 0.211 127 L C 2.614 179.357 176.870 -0.211 0.000 1.106 127 L CA 0.659 55.363 54.840 -0.227 0.000 0.793 127 L CB -0.741 41.209 42.059 -0.183 0.000 0.927 127 L HN -0.088 nan 8.230 nan 0.000 0.446 128 L N -0.038 121.055 121.223 -0.216 0.000 2.083 128 L HA -0.175 4.236 4.340 0.118 0.000 0.209 128 L C 2.746 179.555 176.870 -0.102 0.000 1.083 128 L CA 1.176 55.927 54.840 -0.148 0.000 0.752 128 L CB -0.604 41.368 42.059 -0.145 0.000 0.899 128 L HN 0.250 nan 8.230 nan 0.000 0.433 129 A N -0.372 122.381 122.820 -0.111 0.000 2.119 129 A HA -0.013 4.378 4.320 0.118 0.000 0.216 129 A C 1.366 178.865 177.584 -0.142 0.000 1.152 129 A CA 0.477 52.507 52.037 -0.013 0.000 0.708 129 A CB -0.172 18.917 19.000 0.148 0.000 0.805 129 A HN 0.292 nan 8.150 nan 0.000 0.460 130 R N 0.000 120.314 120.500 -0.310 0.000 2.786 130 R HA 0.000 4.411 4.340 0.118 0.000 0.208 130 R CA 0.000 55.878 56.100 -0.371 0.000 0.921 130 R CB 0.000 30.008 30.300 -0.486 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535